#------------------------------------------------------------------------------
#$Date: 2020-03-04 12:58:50 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248769 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703665.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7703665
loop_
_publ_author_name
'Thevenet, Alexiane'
'Marie, Cécile'
'Tamain, Christelle'
'Amendola, Valeria'
'Miljkovic, Ana'
'Guillaumont, Dominique'
'Boubals, Nathalie'
'Guilbaud, Philippe'
_publ_section_title
;
 Perrhenate and pertechnetate complexation by an azacryptand in nitric
 acid medium.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1446
_journal_page_last               1455
_journal_paper_doi               10.1039/c9dt04314d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C36 H64 N11.5 O22.5 Re2.5'
_chemical_formula_weight         1483.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-09-02 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.4263(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1970(9)
_cell_length_b                   16.7678(8)
_cell_length_c                   17.7700(9)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.34
_cell_volume                     5173.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31656
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         1.173
_exptl_absorpt_coefficient_mu    5.928
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6032
_refine_diff_density_max         3.282
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         11088
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²+35.8281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9257
_reflns_number_total             11088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04314d2.cif
_cod_data_source_block           CM_CT_Re_L_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C36 H64 N11.50 O22.50 Re2.50'
_cod_database_code               7703665
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.589
_shelx_estimated_absorpt_t_max   0.756
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.23961(2) 0.02246(2) 0.20761(2) 0.01985(6) Uani 1 1 d . . . . .
Re2 Re 0.21010(2) 0.54736(2) 0.19095(2) 0.02311(6) Uani 1 1 d . . . . .
C306 C 0.4648(3) 0.0545(4) 0.3505(3) 0.0297(13) Uani 1 1 d . . . . .
C305 C 0.4266(3) 0.0211(4) 0.3997(3) 0.0286(12) Uani 1 1 d . . . . .
C304 C 0.4326(3) -0.0595(4) 0.4157(3) 0.0276(12) Uani 1 1 d . . . . .
C308 C 0.5146(4) -0.0721(4) 0.3320(4) 0.0352(14) Uani 1 1 d . . . . .
C309 C 0.5093(3) 0.0086(4) 0.3167(3) 0.0296(13) Uani 1 1 d . . . . .
C307 C 0.4766(3) -0.1067(4) 0.3808(4) 0.0354(14) Uani 1 1 d . . . . .
C104 C 0.1334(3) -0.1795(3) 0.0954(3) 0.0205(10) Uani 1 1 d . . . . .
C109 C 0.1949(3) -0.0924(3) -0.0047(3) 0.0252(11) Uani 1 1 d . . . . .
C108 C 0.1185(3) -0.0814(4) -0.0064(3) 0.0258(12) Uani 1 1 d . . . . .
C107 C 0.0879(3) -0.1238(3) 0.0437(3) 0.0250(11) Uani 1 1 d . . . . .
C106 C 0.2393(3) -0.1479(3) 0.0464(3) 0.0265(12) Uani 1 1 d . . . . .
C105 C 0.2083(3) -0.1915(3) 0.0954(3) 0.0259(12) Uani 1 1 d . . . . .
C206 C 0.0753(3) 0.1883(3) 0.1466(3) 0.0265(12) Uani 1 1 d . . . . .
C207 C 0.1068(3) 0.2128(3) 0.3066(3) 0.0263(12) Uani 1 1 d . . . . .
C205 C 0.0494(3) 0.1348(3) 0.1919(3) 0.0267(12) Uani 1 1 d . . . . .
C209 C 0.1157(3) 0.2555(3) 0.1800(3) 0.0236(11) Uani 1 1 d . . . . .
C204 C 0.0650(3) 0.1470(3) 0.2725(3) 0.0196(10) Uani 1 1 d . . . . .
C208 C 0.1321(4) 0.2674(4) 0.2606(3) 0.0298(13) Uani 1 1 d . . . . .
N1 N 0.1393(2) -0.1428(2) 0.3973(2) 0.0168(8) Uani 1 1 d . . . . .
C201 C 0.0604(3) -0.1201(3) 0.3946(3) 0.0211(11) Uani 1 1 d . . . . .
H20A H 0.047399 -0.146674 0.438681 0.025 Uiso 1 1 calc R U . . .
H20B H 0.024350 -0.140300 0.344767 0.025 Uiso 1 1 calc R U . . .
C301 C 0.1902(3) -0.1305(3) 0.4778(3) 0.0192(10) Uani 1 1 d . . . . .
H30A H 0.171803 -0.164687 0.513945 0.023 Uiso 1 1 calc R U . . .
H30B H 0.185197 -0.074394 0.492848 0.023 Uiso 1 1 calc R U . . .
C101 C 0.1404(3) -0.2274(3) 0.3744(3) 0.0212(11) Uani 1 1 d . . . . .
H10A H 0.115530 -0.259835 0.406531 0.025 Uiso 1 1 calc R U . . .
H10B H 0.194544 -0.245212 0.386678 0.025 Uiso 1 1 calc R U . . .
O1 O 0.1952(3) 0.0490(2) 0.1118(2) 0.0323(9) Uani 1 1 d . . . . .
O2 O 0.2731(2) 0.1082(2) 0.2603(2) 0.0337(9) Uani 1 1 d . . . . .
O3 O 0.1767(2) -0.0273(2) 0.2464(2) 0.0283(9) Uani 1 1 d . . . . .
O4 O 0.3159(2) -0.0395(2) 0.2106(2) 0.0341(9) Uani 1 1 d . . . . .
O6 O 0.2733(2) 0.6040(3) 0.1588(2) 0.0423(11) Uani 1 1 d . . . . .
O5 O 0.2543(3) 0.4619(2) 0.2337(3) 0.0397(11) Uani 1 1 d . . . . .
O16 O 0.2283(2) 0.0418(2) 0.4148(2) 0.0255(8) Uani 1 1 d . . . . .
O17 O 0.1744(3) 0.1212(3) 0.4786(2) 0.0417(11) Uani 1 1 d . . . . .
N3 N 0.2293(3) 0.0778(3) 0.4776(3) 0.0270(10) Uani 1 1 d . . . . .
O15 O 0.2838(3) 0.0678(3) 0.5383(2) 0.0454(12) Uani 1 1 d . . . . .
O18 O 0.0873(2) 0.3857(2) 0.3977(2) 0.0310(9) Uani 1 1 d . . . . .
N4 N 0.0566(3) 0.4198(3) 0.3336(3) 0.0253(10) Uani 1 1 d . . . . .
N12 N 0.2371(3) 0.0404(3) -0.0362(3) 0.0261(10) Uani 1 1 d . . . . .
H12A H 0.254453 0.044985 0.017257 0.031 Uiso 1 1 calc R U . . .
H12B H 0.189523 0.062998 -0.052908 0.031 Uiso 1 1 calc R U . . .
C110 C 0.2304(4) -0.0456(3) -0.0574(3) 0.0296(13) Uani 1 1 d . . . . .
H11A H 0.282176 -0.067317 -0.052784 0.035 Uiso 1 1 calc R U . . .
H11B H 0.198266 -0.051670 -0.112940 0.035 Uiso 1 1 calc R U . . .
O7 O 0.1316(3) 0.5240(3) 0.1120(3) 0.0472(12) Uani 1 1 d . . . . .
N11 N 0.1350(2) -0.1993(2) 0.2343(2) 0.0195(9) Uani 1 1 d . . . . .
H11C H 0.186652 -0.208235 0.249395 0.023 Uiso 1 1 calc R U . . .
H11D H 0.127236 -0.145948 0.237871 0.023 Uiso 1 1 calc R U . . .
C102 C 0.0999(3) -0.2429(3) 0.2882(3) 0.0232(11) Uani 1 1 d . . . . .
H10C H 0.101238 -0.300847 0.277951 0.028 Uiso 1 1 calc R U . . .
H10D H 0.045245 -0.226909 0.276256 0.028 Uiso 1 1 calc R U . . .
C103 C 0.1004(3) -0.2258(3) 0.1507(3) 0.0263(12) Uani 1 1 d . . . . .
H10E H 0.043873 -0.218091 0.135068 0.032 Uiso 1 1 calc R U . . .
H10F H 0.110600 -0.283376 0.146500 0.032 Uiso 1 1 calc R U . . .
C111 C 0.2901(3) 0.0856(3) -0.0708(3) 0.0251(11) Uani 1 1 d . . . . .
H11E H 0.265781 0.092287 -0.128284 0.030 Uiso 1 1 calc R U . . .
H11F H 0.338659 0.055533 -0.062608 0.030 Uiso 1 1 calc R U . . .
N21 N 0.0690(2) 0.0130(2) 0.3359(2) 0.0209(9) Uani 1 1 d . . . . .
H21A H 0.053977 -0.016053 0.290625 0.025 Uiso 1 1 calc R U . . .
H21B H 0.121003 0.019061 0.349661 0.025 Uiso 1 1 calc R U . . .
C203 C 0.0313(3) 0.0930(3) 0.3219(3) 0.0234(11) Uani 1 1 d . . . . .
H20C H 0.036973 0.118962 0.373396 0.028 Uiso 1 1 calc R U . . .
H20D H -0.024383 0.085977 0.295071 0.028 Uiso 1 1 calc R U . . .
O20 O -0.0135(2) 0.4150(3) 0.3020(2) 0.0398(11) Uani 1 1 d . . . . .
C202 C 0.0481(3) -0.0308(3) 0.3997(3) 0.0216(11) Uani 1 1 d . . . . .
H20E H -0.006521 -0.020359 0.395394 0.026 Uiso 1 1 calc R U . . .
H20F H 0.080094 -0.010948 0.451712 0.026 Uiso 1 1 calc R U . . .
O22 O 0.3960(3) 0.9091(3) 0.9076(3) 0.0480(12) Uani 1 1 d . . . . .
N5 N 0.3739(3) 0.8390(3) 0.8875(3) 0.0349(12) Uani 1 1 d . . . . .
N31 N 0.3088(2) -0.1031(3) 0.4369(2) 0.0198(9) Uani 1 1 d . . . . .
H31A H 0.287936 -0.053368 0.428665 0.024 Uiso 1 1 calc R U . . .
H31B H 0.297502 -0.128460 0.389525 0.024 Uiso 1 1 calc R U . . .
N2 N 0.3354(2) 0.1585(3) 0.0548(2) 0.0214(9) Uani 1 1 d . . . . .
N22 N 0.2239(3) 0.3090(3) 0.1345(3) 0.0233(9) Uani 1 1 d . . . . .
H22A H 0.238264 0.352055 0.111132 0.028 Uiso 1 1 calc R U . . .
H22B H 0.253281 0.308286 0.185895 0.028 Uiso 1 1 calc R U . . .
N32 N 0.5067(3) 0.0533(3) 0.1814(3) 0.0321(11) Uani 1 1 d . . . . .
H32A H 0.538484 0.067608 0.152826 0.038 Uiso 1 1 calc R U . . .
H32B H 0.486326 0.004793 0.163646 0.038 Uiso 1 1 calc R U . . .
C112 C 0.3069(3) 0.1659(3) -0.0320(3) 0.0244(11) Uani 1 1 d . . . . .
H11G H 0.346055 0.193516 -0.051050 0.029 Uiso 1 1 calc R U . . .
H11H H 0.259424 0.198591 -0.046981 0.029 Uiso 1 1 calc R U . . .
C312 C 0.4160(3) 0.1353(4) 0.0801(3) 0.0299(13) Uani 1 1 d . . . . .
H31C H 0.447684 0.180178 0.071120 0.036 Uiso 1 1 calc R U . . .
H31D H 0.423467 0.089588 0.047879 0.036 Uiso 1 1 calc R U . . .
C302 C 0.2751(3) -0.1481(3) 0.4908(3) 0.0208(11) Uani 1 1 d . . . . .
H30C H 0.304143 -0.134891 0.546002 0.025 Uiso 1 1 calc R U . . .
H30D H 0.281423 -0.205957 0.483303 0.025 Uiso 1 1 calc R U . . .
C210 C 0.1413(3) 0.3181(3) 0.1311(3) 0.0298(12) Uani 1 1 d . . . . .
H21C H 0.108793 0.313891 0.075536 0.036 Uiso 1 1 calc R U . . .
H21D H 0.133486 0.371768 0.150524 0.036 Uiso 1 1 calc R U . . .
O19 O 0.0959(3) 0.4589(4) 0.3011(3) 0.0677(18) Uani 1 1 d . . . . .
C211 C 0.2393(3) 0.2353(3) 0.0952(3) 0.0249(11) Uani 1 1 d . . . . .
H21E H 0.204227 0.233357 0.040510 0.030 Uiso 1 1 calc R U . . .
H21F H 0.228774 0.188039 0.123686 0.030 Uiso 1 1 calc R U . . .
C310 C 0.5534(3) 0.0453(4) 0.2661(4) 0.0381(15) Uani 1 1 d . . . . .
H31E H 0.571808 0.098786 0.287108 0.046 Uiso 1 1 calc R U . . .
H31F H 0.599243 0.012054 0.269335 0.046 Uiso 1 1 calc R U . . .
O21 O 0.3968(2) 0.8051(3) 0.8356(2) 0.0392(10) Uani 1 1 d . . . . .
O8 O 0.1803(3) 0.6017(3) 0.2572(3) 0.0572(15) Uani 1 1 d . . . . .
O23 O 0.3313(3) 0.8038(3) 0.9180(4) 0.0647(17) Uani 1 1 d . . . . .
C212 C 0.3225(3) 0.2327(3) 0.0935(3) 0.0250(11) Uani 1 1 d . . . . .
H21G H 0.333134 0.279309 0.064218 0.030 Uiso 1 1 calc R U . . .
H21H H 0.357884 0.234792 0.147977 0.030 Uiso 1 1 calc R U . . .
C303 C 0.3949(3) -0.0969(4) 0.4722(3) 0.0310(13) Uani 1 1 d . . . . .
H30E H 0.416571 -0.150892 0.486767 0.037 Uiso 1 1 calc R U . . .
H30F H 0.406782 -0.064501 0.520902 0.037 Uiso 1 1 calc R U . . .
C311 C 0.4432(3) 0.1121(4) 0.1668(3) 0.0350(14) Uani 1 1 d . . . . .
H31G H 0.461219 0.160223 0.199419 0.042 Uiso 1 1 calc R U . . .
H31H H 0.399721 0.088931 0.182165 0.042 Uiso 1 1 calc R U . . .
O14 O 0.2954(2) 0.6818(3) 0.7900(2) 0.0286(9) Uani 1 1 d . . . . .
O13 O 0.3096(4) 0.2718(3) 0.2855(3) 0.0469(12) Uani 1 1 d . . . . .
H109 H 0.235(3) -0.226(3) 0.124(3) 0.012(13) Uiso 1 1 d . . . . .
H110 H 0.287(3) -0.153(3) 0.049(3) 0.013(13) Uiso 1 1 d . . . . .
H112 H 0.090(4) -0.052(4) -0.037(4) 0.026(17) Uiso 1 1 d . . . . .
H321 H 0.035(4) -0.119(4) 0.041(3) 0.035(17) Uiso 1 1 d . . . . .
H212 H 0.164(3) 0.309(4) 0.285(3) 0.024(15) Uiso 1 1 d . . . . .
H210 H 0.064(3) 0.178(3) 0.095(3) 0.018(14) Uiso 1 1 d . . . . .
H209 H 0.024(3) 0.088(4) 0.171(3) 0.027(15) Uiso 1 1 d . . . . .
H312 H 0.540(5) -0.111(5) 0.313(5) 0.07(3) Uiso 1 1 d . . . . .
H311 H 0.479(3) -0.162(4) 0.396(3) 0.030(16) Uiso 1 1 d . . . . .
H310 H 0.458(4) 0.105(4) 0.344(4) 0.036(18) Uiso 1 1 d . . . . .
H211 H 0.119(3) 0.223(4) 0.364(4) 0.032(16) Uiso 1 1 d . . . . .
H3 H 0.327(4) 0.722(5) 0.809(4) 0.05(2) Uiso 1 1 d . . . . .
H4 H 0.310(6) 0.653(7) 0.756(7) 0.12(4) Uiso 1 1 d . . . . .
H1 H 0.360(4) 0.274(4) 0.286(4) 0.026(17) Uiso 1 1 d . . . . .
H2 H 0.311(6) 0.222(6) 0.299(5) 0.08(3) Uiso 1 1 d . . . . .
H309 H 0.398(3) 0.050(3) 0.421(3) 0.017(14) Uiso 1 1 d . . . . .
Re3 Re 0.47576(3) 0.80193(3) 0.12561(3) 0.02818(11) Uani 0.5 1 d D . P . .
O12 O 0.4532(4) 0.9007(2) 0.1180(4) 0.046(2) Uani 0.5 1 d D . P . .
O9 O 0.5473(3) 0.7834(5) 0.2121(3) 0.046(2) Uani 0.5 1 d D . P . .
O11 O 0.3963(3) 0.7473(4) 0.1267(4) 0.044(2) Uani 0.5 1 d D . P . .
O10 O 0.5063(5) 0.7717(5) 0.0481(4) 0.059(3) Uani 0.5 1 d D . P . .
N6 N 0.4989(9) 0.8159(17) 0.0962(9) 0.44(2) Uani 0.5 1 d D U P . .
O24 O 0.4319(9) 0.836(2) 0.0741(17) 0.53(3) Uani 0.5 1 d D U P . .
O26 O 0.5450(9) 0.852(2) 0.1481(13) 0.36(2) Uani 0.5 1 d D U P . .
O25 O 0.5198(18) 0.7588(18) 0.0664(19) 0.45(3) Uani 0.5 1 d D U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Re1 O3 110.65(19) . . ?
O1 Re1 O4 108.9(2) . . ?
O3 Re1 O4 108.82(19) . . ?
O1 Re1 O2 107.98(18) . . ?
O3 Re1 O2 110.84(19) . . ?
O4 Re1 O2 109.6(2) . . ?
O8 Re2 O5 110.3(2) . . ?
O8 Re2 O6 108.5(3) . . ?
O5 Re2 O6 109.9(2) . . ?
O8 Re2 O7 109.1(3) . . ?
O5 Re2 O7 109.7(2) . . ?
O6 Re2 O7 109.26(19) . . ?
C309 C306 C305 121.3(6) . . ?
C304 C305 C306 120.1(6) . . ?
C305 C304 C307 119.0(5) . . ?
C305 C304 C303 121.4(5) . . ?
C307 C304 C303 119.6(6) . . ?
C309 C308 C307 121.0(6) . . ?
C308 C309 C306 118.5(5) . . ?
C308 C309 C310 120.1(6) . . ?
C306 C309 C310 121.4(6) . . ?
C308 C307 C304 120.0(6) . . ?
C105 C104 C107 119.3(5) . . ?
C105 C104 C103 120.7(5) . . ?
C107 C104 C103 120.0(5) . . ?
C106 C109 C108 119.1(5) . . ?
C106 C109 C110 119.0(5) . . ?
C108 C109 C110 121.9(5) . . ?
C107 C108 C109 120.7(6) . . ?
C108 C107 C104 119.7(5) . . ?
C109 C106 C105 120.3(5) . . ?
C104 C105 C106 120.9(5) . . ?
C209 C206 C205 120.7(5) . . ?
C204 C207 C208 120.3(5) . . ?
C206 C205 C204 120.4(5) . . ?
C206 C209 C208 119.0(5) . . ?
C206 C209 C210 122.1(5) . . ?
C208 C209 C210 118.8(5) . . ?
C207 C204 C205 119.2(5) . . ?
C207 C204 C203 119.4(5) . . ?
C205 C204 C203 121.1(5) . . ?
C209 C208 C207 120.3(5) . . ?
C301 N1 C201 108.7(4) . . ?
C301 N1 C101 110.3(4) . . ?
C201 N1 C101 109.4(4) . . ?
N1 C201 C202 114.3(4) . . ?
N1 C301 C302 115.8(4) . . ?
N1 C101 C102 113.7(4) . . ?
O15 N3 O17 120.3(5) . . ?
O15 N3 O16 120.0(5) . . ?
O17 N3 O16 119.6(4) . . ?
O20 N4 O19 119.1(5) . . ?
O20 N4 O18 120.4(5) . . ?
O19 N4 O18 120.5(5) . . ?
C110 N12 C111 113.7(4) . . ?
N12 C110 C109 111.4(4) . . ?
C102 N11 C103 111.0(4) . . ?
N11 C102 C101 113.2(4) . . ?
N11 C103 C104 111.2(4) . . ?
N12 C111 C112 109.5(4) . . ?
C202 N21 C203 111.1(4) . . ?
N21 C203 C204 112.9(4) . . ?
N21 C202 C201 111.3(4) . . ?
O23 N5 O21 119.9(5) . . ?
O23 N5 O22 121.1(5) . . ?
O21 N5 O22 119.0(5) . . ?
C302 N31 C303 110.2(4) . . ?
C312 N2 C212 111.7(4) . . ?
C312 N2 C112 110.6(4) . . ?
C212 N2 C112 111.1(4) . . ?
C211 N22 C210 113.3(4) . . ?
C311 N32 C310 114.5(5) . . ?
N2 C112 C111 111.3(4) . . ?
N2 C312 C311 111.9(4) . . ?
N31 C302 C301 113.6(4) . . ?
N22 C210 C209 112.5(4) . . ?
N22 C211 C212 111.2(4) . . ?
N32 C310 C309 113.1(4) . . ?
N2 C212 C211 109.4(4) . . ?
N31 C303 C304 112.0(4) . . ?
N32 C311 C312 110.3(5) . . ?
N6 Re3 O24 73.4(16) . . ?
N6 Re3 O26 55.3(16) . . ?
O24 Re3 O26 105(2) . . ?
N6 Re3 O25 42.8(17) . . ?
O24 Re3 O25 93.7(13) . . ?
O26 Re3 O25 83.4(8) . . ?
N6 Re3 O12 80(2) . . ?
O24 Re3 O12 50.7(18) . . ?
O26 Re3 O12 68.2(12) . . ?
O25 Re3 O12 121.5(12) . . ?
N6 Re3 O10 37(2) . . ?
O24 Re3 O10 80.0(17) . . ?
O26 Re3 O10 86.0(9) . . ?
O25 Re3 O10 13.8(14) . . ?
O12 Re3 O10 110.7(3) . . ?
N6 Re3 O11 140.9(15) . . ?
O24 Re3 O11 83.9(14) . . ?
O26 Re3 O11 163.8(9) . . ?
O25 Re3 O11 110.0(10) . . ?
O12 Re3 O11 109.6(3) . . ?
O10 Re3 O11 109.3(3) . . ?
N6 Re3 O9 103.4(12) . . ?
O24 Re3 O9 160.8(17) . . ?
O26 Re3 O9 60.2(12) . . ?
O25 Re3 O9 96.2(13) . . ?
O12 Re3 O9 110.3(3) . . ?
O10 Re3 O9 109.0(3) . . ?
O11 Re3 O9 107.9(3) . . ?
O24 O12 Re3 43.3(11) . . ?
O24 O12 N6 43.8(9) . . ?
Re3 O12 N6 26.7(5) . . ?
O24 O12 O26 83.5(13) . . ?
Re3 O12 O26 49.7(11) . . ?
N6 O12 O26 39.9(5) . . ?
O26 O9 Re3 52.2(6) . . ?
N6 O10 Re3 24.0(10) . . ?
Re3 N6 O10 119(3) . . ?
Re3 N6 O26 92(2) . . ?
O10 N6 O26 132.2(17) . . ?
Re3 N6 O25 111(3) . . ?
O10 N6 O25 20(2) . . ?
O26 N6 O25 119.8(5) . . ?
Re3 N6 O24 67.6(18) . . ?
O10 N6 O24 105.5(19) . . ?
O26 N6 O24 120.3(5) . . ?
O25 N6 O24 120.0(5) . . ?
Re3 N6 O12 73.4(18) . . ?
O10 N6 O12 147.5(15) . . ?
O26 N6 O12 71.8(10) . . ?
O25 N6 O12 166.8(12) . . ?
O24 N6 O12 48.9(10) . . ?
Re3 O24 N6 39.1(7) . . ?
Re3 O24 O12 86.1(15) . . ?
N6 O24 O12 87.2(10) . . ?
N6 O26 Re3 32.9(8) . . ?
N6 O26 O9 92.4(18) . . ?
Re3 O26 O9 67.6(15) . . ?
N6 O26 O12 68.2(12) . . ?
Re3 O26 O12 62.1(6) . . ?
O9 O26 O12 111.1(14) . . ?
N6 O25 Re3 26.6(10) . . ?
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 O1 1.711(4) . ?
Re1 O3 1.719(4) . ?
Re1 O4 1.721(4) . ?
Re1 O2 1.725(4) . ?
Re2 O8 1.701(4) . ?
Re2 O5 1.707(4) . ?
Re2 O6 1.716(4) . ?
Re2 O7 1.721(4) . ?
C306 C309 1.378(9) . ?
C306 C305 1.388(8) . ?
C305 C304 1.378(8) . ?
C304 C307 1.396(8) . ?
C304 C303 1.511(7) . ?
C308 C309 1.377(9) . ?
C308 C307 1.389(8) . ?
C309 C310 1.506(8) . ?
C104 C105 1.379(8) . ?
C104 C107 1.395(8) . ?
C104 C103 1.511(7) . ?
C109 C106 1.379(8) . ?
C109 C108 1.395(8) . ?
C109 C110 1.507(7) . ?
C108 C107 1.380(8) . ?
C106 C105 1.380(8) . ?
C206 C209 1.379(8) . ?
C206 C205 1.380(8) . ?
C207 C204 1.374(8) . ?
C207 C208 1.395(8) . ?
C205 C204 1.390(7) . ?
C209 C208 1.386(8) . ?
C209 C210 1.522(7) . ?
C204 C203 1.512(7) . ?
N1 C301 1.468(6) . ?
N1 C201 1.472(6) . ?
N1 C101 1.478(6) . ?
C201 C202 1.521(7) . ?
C301 C302 1.522(7) . ?
C101 C102 1.510(7) . ?
O16 N3 1.263(6) . ?
O17 N3 1.241(6) . ?
N3 O15 1.238(6) . ?
O18 N4 1.246(6) . ?
N4 O20 1.232(6) . ?
N4 O19 1.234(6) . ?
N12 C110 1.487(7) . ?
N12 C111 1.495(7) . ?
N11 C102 1.492(6) . ?
N11 C103 1.498(6) . ?
C111 C112 1.502(8) . ?
N21 C202 1.492(6) . ?
N21 C203 1.493(6) . ?
O22 N5 1.259(6) . ?
N5 O23 1.222(6) . ?
N5 O21 1.257(6) . ?
N31 C302 1.488(6) . ?
N31 C303 1.507(6) . ?
N2 C312 1.452(7) . ?
N2 C212 1.473(7) . ?
N2 C112 1.479(6) . ?
N22 C211 1.487(7) . ?
N22 C210 1.493(7) . ?
N32 C311 1.482(7) . ?
N32 C310 1.496(7) . ?
C312 C311 1.521(7) . ?
C211 C212 1.524(7) . ?
Re3 N6 0.798(15) . ?
Re3 O24 1.17(2) . ?
Re3 O26 1.47(3) . ?
Re3 O25 1.67(3) . ?
Re3 O12 1.702(4) . ?
Re3 O10 1.709(4) . ?
Re3 O11 1.717(4) . ?
Re3 O9 1.719(4) . ?
O12 O24 1.32(4) . ?
O12 N6 1.75(3) . ?
O12 O26 1.79(2) . ?
O9 O26 1.61(4) . ?
O10 N6 1.17(2) . ?
N6 O26 1.209(4) . ?
N6 O25 1.210(4) . ?
N6 O24 1.213(4) . ?
