#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/19/4311962.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_4311962
loop_
_publ_author_name
'Theresa I. Kückmann'
'Ulrich Abram'
_publ_section_title
;
 Rhenium(V) Oxo Complexes with N-Heterocyclic Carbenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7068
_journal_page_last               7074
_journal_paper_doi               10.1021/ic0497578
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         '[ReO2(L1)4][ReO4]'
_chemical_formula_sum            'C50 H92 N8 O7.5 Re2'
_chemical_formula_weight         1297.72
_chemical_name_common            ReO2Carben
_chemical_name_systematic
;
Tetrakis(1,3-diisopropyl-4,5-dimethylimidazole-2-yliden)dioxorheniumperrhenat 
x 1.5 THF
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.403(5)
_cell_angle_beta                 97.834(5)
_cell_angle_gamma                106.272(5)
_cell_formula_units_Z            2
_cell_length_a                   12.311(5)
_cell_length_b                   16.525(5)
_cell_length_c                   16.743(5)
_cell_measurement_reflns_used    997
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.311
_cell_measurement_theta_min      2.7755
_cell_volume                     3152.4(19)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39568
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.26
_diffrn_standards_interval_time  '20sec / frame'
_exptl_absorpt_coefficient_mu    3.885
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.798197
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.888
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         18931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0678P)²+3.1661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                16037
_reflns_number_total             18931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0497578rom20040224_091421_4.cif
_cod_data_source_block           reo2iprcarbreo4
_cod_original_formula_sum        'C50 H92 N8 O7.50 Re2'
_cod_database_code               4311962
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.769969(11) 0.186054(8) 0.750093(8) 0.01992(4) Uani 1 1 d . . .
O1 O 0.6462(2) 0.14215(17) 0.66665(17) 0.0294(5) Uani 1 1 d . . .
O2 O 0.8925(2) 0.22949(18) 0.83279(17) 0.0309(6) Uani 1 1 d . . .
C01 C 0.8475(3) 0.2889(2) 0.6868(2) 0.0246(6) Uani 1 1 d . . .
N02 N 0.9160(3) 0.3723(2) 0.7225(2) 0.0304(7) Uani 1 1 d . . .
C03 C 0.9513(4) 0.4175(3) 0.6624(3) 0.0396(9) Uani 1 1 d . . .
C04 C 0.9014(4) 0.3620(3) 0.5874(3) 0.0353(8) Uani 1 1 d . . .
N05 N 0.8389(3) 0.28382(19) 0.60348(19) 0.0259(6) Uani 1 1 d . . .
C06 C 1.0304(6) 0.5095(3) 0.6790(4) 0.0655(18) Uani 1 1 d . . .
H06A H 1.0527 0.5332 0.7377 0.098 Uiso 1 1 calc R . .
H06B H 0.9909 0.5437 0.6537 0.098 Uiso 1 1 calc R . .
H06C H 1.0980 0.5100 0.6562 0.098 Uiso 1 1 calc R . .
C07 C 0.9102(5) 0.3804(3) 0.5040(3) 0.0539(13) Uani 1 1 d . . .
H07A H 0.8667 0.3295 0.4619 0.081 Uiso 1 1 calc R . .
H07B H 0.9897 0.3965 0.4988 0.081 Uiso 1 1 calc R . .
H07C H 0.8800 0.4270 0.4978 0.081 Uiso 1 1 calc R . .
C08 C 0.9478(4) 0.4092(3) 0.8133(3) 0.0372(9) Uani 1 1 d . . .
H08 H 0.9083 0.3637 0.8392 0.045 Uiso 1 1 calc R . .
C09 C 1.0769(5) 0.4301(3) 0.8460(3) 0.0511(12) Uani 1 1 d . . .
H09A H 1.0999 0.3799 0.8287 0.077 Uiso 1 1 calc R . .
H09B H 1.0926 0.4468 0.9054 0.077 Uiso 1 1 calc R . .
H09C H 1.1192 0.4768 0.8246 0.077 Uiso 1 1 calc R . .
C10 C 0.9036(5) 0.4856(3) 0.8388(3) 0.0514(12) Uani 1 1 d . . .
H10A H 0.8223 0.4689 0.8169 0.077 Uiso 1 1 calc R . .
H10B H 0.9434 0.5332 0.8174 0.077 Uiso 1 1 calc R . .
H10C H 0.9174 0.5027 0.8981 0.077 Uiso 1 1 calc R . .
C11 C 0.7734(3) 0.2049(2) 0.5387(2) 0.0289(7) Uani 1 1 d . . .
H11 H 0.7343 0.1622 0.5677 0.035 Uiso 1 1 calc R . .
C12 C 0.8513(4) 0.1645(3) 0.4929(3) 0.0412(10) Uani 1 1 d . . .
H12A H 0.9093 0.1563 0.5323 0.062 Uiso 1 1 calc R . .
H12B H 0.8878 0.2023 0.4603 0.062 Uiso 1 1 calc R . .
H12C H 0.8059 0.1096 0.4573 0.062 Uiso 1 1 calc R . .
C13 C 0.6790(4) 0.2198(3) 0.4805(3) 0.0441(10) Uani 1 1 d . . .
H13A H 0.6323 0.2449 0.5123 0.066 Uiso 1 1 calc R . .
H13B H 0.6317 0.1655 0.4446 0.066 Uiso 1 1 calc R . .
H13C H 0.7132 0.2584 0.4479 0.066 Uiso 1 1 calc R . .
C21 C 0.6823(3) 0.2713(2) 0.8153(2) 0.0245(6) Uani 1 1 d . . .
N22 N 0.6084(3) 0.3101(2) 0.7805(2) 0.0309(7) Uani 1 1 d . . .
C23 C 0.5703(4) 0.3580(3) 0.8418(3) 0.0400(10) Uani 1 1 d . . .
C24 C 0.6210(4) 0.3499(3) 0.9154(3) 0.0394(9) Uani 1 1 d . . .
N25 N 0.6891(3) 0.2962(2) 0.89876(19) 0.0289(6) Uani 1 1 d . . .
C26 C 0.4846(6) 0.4067(4) 0.8255(4) 0.0650(17) Uani 1 1 d . . .
H26A H 0.4630 0.4008 0.7670 0.098 Uiso 1 1 calc R . .
H26B H 0.5196 0.4669 0.8523 0.098 Uiso 1 1 calc R . .
H26C H 0.4172 0.3833 0.8471 0.098 Uiso 1 1 calc R . .
C27 C 0.6112(6) 0.3919(4) 1.0008(3) 0.0628(16) Uani 1 1 d . . .
H27A H 0.6569 0.3747 1.0417 0.094 Uiso 1 1 calc R . .
H27B H 0.5319 0.3740 1.0064 0.094 Uiso 1 1 calc R . .
H27C H 0.6385 0.4538 1.0086 0.094 Uiso 1 1 calc R . .
C28 C 0.5759(4) 0.3027(3) 0.6899(3) 0.0351(8) Uani 1 1 d . . .
H28 H 0.6187 0.2673 0.6635 0.042 Uiso 1 1 calc R . .
C29 C 0.4488(4) 0.2534(4) 0.6554(4) 0.0550(13) Uani 1 1 d . . .
H29A H 0.4292 0.1994 0.6721 0.082 Uiso 1 1 calc R . .
H29B H 0.4346 0.2425 0.5960 0.082 Uiso 1 1 calc R . .
H29C H 0.4026 0.2873 0.6763 0.082 Uiso 1 1 calc R . .
C30 C 0.6163(5) 0.3900(3) 0.6666(3) 0.0507(12) Uani 1 1 d . . .
H30A H 0.6969 0.4174 0.6899 0.076 Uiso 1 1 calc R . .
H30B H 0.5731 0.4262 0.6880 0.076 Uiso 1 1 calc R . .
H30C H 0.6042 0.3811 0.6074 0.076 Uiso 1 1 calc R . .
C31 C 0.7584(3) 0.2683(3) 0.9613(2) 0.0313(8) Uani 1 1 d . . .
H31 H 0.7943 0.2302 0.9303 0.038 Uiso 1 1 calc R . .
C32 C 0.6853(4) 0.2141(3) 1.0111(3) 0.0425(10) Uani 1 1 d . . .
H32A H 0.6243 0.1675 0.9738 0.064 Uiso 1 1 calc R . .
H32B H 0.6528 0.2499 1.0459 0.064 Uiso 1 1 calc R . .
H32C H 0.7328 0.1909 1.0448 0.064 Uiso 1 1 calc R . .
C33 C 0.8580(5) 0.3449(3) 1.0162(3) 0.0500(12) Uani 1 1 d . . .
H33A H 0.9012 0.3765 0.9818 0.075 Uiso 1 1 calc R . .
H33B H 0.9077 0.3238 1.0504 0.075 Uiso 1 1 calc R . .
H33C H 0.8273 0.3825 1.0507 0.075 Uiso 1 1 calc R . .
C41 C 0.6948(3) 0.0835(2) 0.8150(2) 0.0237(6) Uani 1 1 d . . .
N42 N 0.5816(3) 0.0474(2) 0.81671(19) 0.0270(6) Uani 1 1 d . . .
C43 C 0.5682(4) -0.0139(3) 0.8656(3) 0.0361(9) Uani 1 1 d . . .
C44 C 0.6752(4) -0.0140(3) 0.8967(3) 0.0383(9) Uani 1 1 d . . .
N45 N 0.7515(3) 0.0444(2) 0.8639(2) 0.0298(6) Uani 1 1 d . . .
C46 C 0.4534(5) -0.0671(4) 0.8802(4) 0.0574(14) Uani 1 1 d . . .
H46A H 0.3919 -0.0529 0.8500 0.086 Uiso 1 1 calc R . .
H46B H 0.4522 -0.0543 0.9382 0.086 Uiso 1 1 calc R . .
H46C H 0.4436 -0.1276 0.8615 0.086 Uiso 1 1 calc R . .
C47 C 0.7080(6) -0.0639(4) 0.9576(4) 0.0620(16) Uani 1 1 d . . .
H47A H 0.7903 -0.0517 0.9686 0.093 Uiso 1 1 calc R . .
H47B H 0.6714 -0.1248 0.9348 0.093 Uiso 1 1 calc R . .
H47C H 0.6833 -0.0471 1.0082 0.093 Uiso 1 1 calc R . .
C48 C 0.4858(3) 0.0714(3) 0.7732(2) 0.0318(8) Uani 1 1 d . . .
H48 H 0.5219 0.1198 0.7494 0.038 Uiso 1 1 calc R . .
C49 C 0.4138(4) 0.1043(4) 0.8310(3) 0.0469(11) Uani 1 1 d . . .
H49A H 0.4638 0.1504 0.8756 0.070 Uiso 1 1 calc R . .
H49B H 0.3725 0.0578 0.8532 0.070 Uiso 1 1 calc R . .
H49C H 0.3600 0.1255 0.8007 0.070 Uiso 1 1 calc R . .
C50 C 0.4107(4) -0.0027(3) 0.6998(3) 0.0475(11) Uani 1 1 d . . .
H50A H 0.4592 -0.0213 0.6651 0.071 Uiso 1 1 calc R . .
H50B H 0.3570 0.0176 0.6681 0.071 Uiso 1 1 calc R . .
H50C H 0.3691 -0.0504 0.7203 0.071 Uiso 1 1 calc R . .
C51 C 0.8791(4) 0.0609(3) 0.8785(3) 0.0372(9) Uani 1 1 d . . .
H51 H 0.9099 0.1039 0.8472 0.045 Uiso 1 1 calc R . .
C52 C 0.9122(5) -0.0187(4) 0.8449(3) 0.0496(12) Uani 1 1 d . . .
H52A H 0.8750 -0.0420 0.7878 0.074 Uiso 1 1 calc R . .
H52B H 0.8880 -0.0615 0.8762 0.074 Uiso 1 1 calc R . .
H52C H 0.9944 -0.0029 0.8495 0.074 Uiso 1 1 calc R . .
C53 C 0.9362(5) 0.1021(4) 0.9700(3) 0.0543(13) Uani 1 1 d . . .
H53A H 0.9135 0.1523 0.9884 0.082 Uiso 1 1 calc R . .
H53B H 1.0186 0.1189 0.9758 0.082 Uiso 1 1 calc R . .
H53C H 0.9121 0.0610 1.0029 0.082 Uiso 1 1 calc R . .
C61 C 0.8585(3) 0.1010(2) 0.6866(2) 0.0250(6) Uani 1 1 d . . .
N62 N 0.9745(3) 0.1187(2) 0.6884(2) 0.0289(6) Uani 1 1 d . . .
C63 C 0.9983(4) 0.0474(3) 0.6449(3) 0.0364(9) Uani 1 1 d . . .
C64 C 0.8967(4) -0.0158(3) 0.6141(3) 0.0358(9) Uani 1 1 d . . .
N65 N 0.8106(3) 0.0176(2) 0.64047(19) 0.0274(6) Uani 1 1 d . . .
C66 C 1.1161(4) 0.0390(4) 0.6415(4) 0.0535(13) Uani 1 1 d . . .
H66A H 1.1738 0.0933 0.6680 0.080 Uiso 1 1 calc R . .
H66B H 1.1226 0.0229 0.5848 0.080 Uiso 1 1 calc R . .
H66C H 1.1270 -0.0048 0.6696 0.080 Uiso 1 1 calc R . .
C67 C 0.8764(5) -0.1065(3) 0.5652(4) 0.0526(13) Uani 1 1 d . . .
H67A H 0.7951 -0.1369 0.5514 0.079 Uiso 1 1 calc R . .
H67B H 0.9151 -0.1362 0.5978 0.079 Uiso 1 1 calc R . .
H67C H 0.9061 -0.1041 0.5153 0.079 Uiso 1 1 calc R . .
C68 C 1.0617(3) 0.2040(3) 0.7286(3) 0.0347(8) Uani 1 1 d . . .
H68 H 1.0191 0.2408 0.7531 0.042 Uiso 1 1 calc R . .
C69 C 1.1207(4) 0.2494(4) 0.6676(4) 0.0529(13) Uani 1 1 d . . .
H69A H 1.0633 0.2519 0.6239 0.079 Uiso 1 1 calc R . .
H69B H 1.1682 0.2179 0.6446 0.079 Uiso 1 1 calc R . .
H69C H 1.1678 0.3071 0.6957 0.079 Uiso 1 1 calc R . .
C70 C 1.1476(5) 0.1977(4) 0.8009(4) 0.0554(13) Uani 1 1 d . . .
H70A H 1.1060 0.1690 0.8377 0.083 Uiso 1 1 calc R . .
H70B H 1.1951 0.2548 0.8304 0.083 Uiso 1 1 calc R . .
H70C H 1.1953 0.1652 0.7798 0.083 Uiso 1 1 calc R . .
C71 C 0.6850(3) -0.0296(2) 0.6204(2) 0.0304(7) Uani 1 1 d . . .
H71 H 0.6482 0.0083 0.6504 0.036 Uiso 1 1 calc R . .
C72 C 0.6361(4) -0.0427(3) 0.5279(3) 0.0461(11) Uani 1 1 d . . .
H72A H 0.6578 0.0119 0.5124 0.069 Uiso 1 1 calc R . .
H72B H 0.5535 -0.0660 0.5177 0.069 Uiso 1 1 calc R . .
H72C H 0.6665 -0.0823 0.4958 0.069 Uiso 1 1 calc R . .
C73 C 0.6548(4) -0.1130(3) 0.6513(3) 0.0451(11) Uani 1 1 d . . .
H73A H 0.6874 -0.1005 0.7093 0.068 Uiso 1 1 calc R . .
H73B H 0.6854 -0.1538 0.6212 0.068 Uiso 1 1 calc R . .
H73C H 0.5724 -0.1371 0.6428 0.068 Uiso 1 1 calc R . .
Re2A Re 0.8989(2) 0.19378(14) 1.24074(13) 0.0550(3) Uani 0.576(19) 1 d P . .
Re2B Re 0.9236(9) 0.2030(3) 1.23709(16) 0.0569(8) Uani 0.424(19) 1 d P . .
O3 O 0.8399(6) 0.1001(5) 1.1727(5) 0.127(3) Uani 1 1 d . . .
O4 O 1.0302(9) 0.1943(6) 1.2926(7) 0.216(6) Uani 1 1 d . . .
O5 O 0.9314(7) 0.2760(5) 1.1856(5) 0.131(3) Uani 1 1 d . . .
O6 O 0.8142(11) 0.2116(6) 1.3033(5) 0.190(5) Uani 1 1 d . . .
O81 O 0.3377(18) 0.3553(10) 0.4777(14) 0.169(9) Uani 0.50 1 d P . .
C82 C 0.229(3) 0.3647(17) 0.5068(15) 0.176(15) Uani 0.50 1 d P . .
H82A H 0.1621 0.3183 0.4740 0.211 Uiso 0.50 1 calc PR . .
H82B H 0.2341 0.3613 0.5643 0.211 Uiso 0.50 1 calc PR . .
C83 C 0.219(2) 0.4409(15) 0.4984(17) 0.140(10) Uani 0.50 1 d P . .
H83A H 0.1502 0.4518 0.5136 0.168 Uiso 0.50 1 calc PR . .
H83B H 0.2876 0.4899 0.5228 0.168 Uiso 0.50 1 calc PR . .
C84 C 0.2096(16) 0.4113(12) 0.4252(15) 0.102(6) Uani 0.50 1 d P . .
H84A H 0.2058 0.4567 0.3965 0.123 Uiso 0.50 1 calc PR . .
H84B H 0.1358 0.3659 0.4066 0.123 Uiso 0.50 1 calc PR . .
C85 C 0.2946(16) 0.3766(13) 0.3980(11) 0.093(5) Uani 0.50 1 d P . .
H85A H 0.3543 0.4189 0.3816 0.111 Uiso 0.50 1 calc PR . .
H85B H 0.2615 0.3254 0.3531 0.111 Uiso 0.50 1 calc PR . .
O86 O 0.3101(13) 0.3494(12) 0.0203(10) 0.126(5) Uani 0.50 1 d P . .
C87 C 0.329(2) 0.2926(13) 0.054(2) 0.153(13) Uani 0.50 1 d P . .
H87A H 0.4110 0.3061 0.0742 0.184 Uiso 0.50 1 calc PR . .
H87B H 0.3015 0.2370 0.0146 0.184 Uiso 0.50 1 calc PR . .
C88 C 0.267(3) 0.2890(17) 0.1239(17) 0.167(13) Uani 0.50 1 d P . .
H88A H 0.2097 0.2326 0.1142 0.200 Uiso 0.50 1 calc PR . .
H88B H 0.3215 0.2974 0.1748 0.200 Uiso 0.50 1 calc PR . .
C89 C 0.223(3) 0.342(2) 0.1300(17) 0.204(19) Uani 0.50 1 d P . .
H89A H 0.2688 0.3933 0.1724 0.245 Uiso 0.50 1 calc PR . .
H89B H 0.1463 0.3215 0.1415 0.245 Uiso 0.50 1 calc PR . .
C90 C 0.220(2) 0.358(2) 0.0484(13) 0.139(10) Uani 0.50 1 d P . .
H90A H 0.1510 0.3175 0.0115 0.167 Uiso 0.50 1 calc PR . .
H90B H 0.2166 0.4161 0.0498 0.167 Uiso 0.50 1 calc PR . .
O91 O 0.6417(16) 0.3409(11) 1.2189(9) 0.142(6) Uani 0.50 1 d P . .
C92 C 0.5830(19) 0.2926(13) 1.2775(13) 0.112(7) Uani 0.50 1 d P . .
H92A H 0.5034 0.2586 1.2533 0.134 Uiso 0.50 1 calc PR . .
H92B H 0.6245 0.2560 1.2977 0.134 Uiso 0.50 1 calc PR . .
C93 C 0.592(3) 0.365(2) 1.3379(14) 0.183(16) Uani 0.50 1 d P . .
H93A H 0.5310 0.3516 1.3689 0.220 Uiso 0.50 1 calc PR . .
H93B H 0.6656 0.3825 1.3762 0.220 Uiso 0.50 1 calc PR . .
C94 C 0.5843(19) 0.4307(13) 1.3017(10) 0.100(6) Uani 0.50 1 d P . .
H94A H 0.5043 0.4282 1.2864 0.120 Uiso 0.50 1 calc PR . .
H94B H 0.6267 0.4863 1.3389 0.120 Uiso 0.50 1 calc PR . .
C95 C 0.6303(14) 0.4192(9) 1.2350(10) 0.076(4) Uani 0.50 1 d P . .
H95A H 0.5813 0.4262 1.1879 0.091 Uiso 0.50 1 calc PR . .
H95B H 0.7053 0.4626 1.2440 0.091 Uiso 0.50 1 calc PR . .
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'
Re Re -1.0185 7.2310 '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'
N N 0.0061 0.0033 '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
O2 Re1 O1 179.96(16) . . ?
O2 Re1 C61 89.42(13) . . ?
O1 Re1 C61 90.59(13) . . ?
O2 Re1 C01 89.54(13) . . ?
O1 Re1 C01 90.51(13) . . ?
C61 Re1 C01 90.15(13) . . ?
O2 Re1 C21 89.96(13) . . ?
O1 Re1 C21 90.03(13) . . ?
C61 Re1 C21 179.27(13) . . ?
C01 Re1 C21 90.23(13) . . ?
O2 Re1 C41 89.56(13) . . ?
O1 Re1 C41 90.39(13) . . ?
C61 Re1 C41 89.70(13) . . ?
C01 Re1 C41 179.09(13) . . ?
C21 Re1 C41 89.91(13) . . ?
N05 C01 N02 103.9(3) . . ?
N05 C01 Re1 128.3(2) . . ?
N02 C01 Re1 127.8(3) . . ?
C01 N02 C03 111.3(3) . . ?
C01 N02 C08 123.8(3) . . ?
C03 N02 C08 124.8(3) . . ?
C04 C03 N02 106.6(3) . . ?
C04 C03 C06 127.4(4) . . ?
N02 C03 C06 126.0(4) . . ?
C03 C04 N05 106.5(3) . . ?
C03 C04 C07 127.2(4) . . ?
N05 C04 C07 126.4(4) . . ?
C01 N05 C04 111.6(3) . . ?
C01 N05 C11 124.1(3) . . ?
C04 N05 C11 124.3(3) . . ?
N02 C08 C10 112.3(4) . . ?
N02 C08 C09 111.9(4) . . ?
C10 C08 C09 112.9(4) . . ?
N05 C11 C13 112.0(3) . . ?
N05 C11 C12 112.8(3) . . ?
C13 C11 C12 112.7(3) . . ?
N25 C21 N22 104.6(3) . . ?
N25 C21 Re1 127.7(3) . . ?
N22 C21 Re1 127.7(3) . . ?
C21 N22 C23 110.7(3) . . ?
C21 N22 C28 124.2(3) . . ?
C23 N22 C28 125.1(3) . . ?
C24 C23 N22 107.0(4) . . ?
C24 C23 C26 128.1(4) . . ?
N22 C23 C26 124.9(5) . . ?
C23 C24 N25 107.2(4) . . ?
C23 C24 C27 127.7(4) . . ?
N25 C24 C27 125.1(5) . . ?
C21 N25 C24 110.6(3) . . ?
C21 N25 C31 123.6(3) . . ?
C24 N25 C31 125.8(3) . . ?
N22 C28 C29 112.5(4) . . ?
N22 C28 C30 112.3(4) . . ?
C29 C28 C30 113.7(4) . . ?
N25 C31 C32 113.1(3) . . ?
N25 C31 C33 111.5(4) . . ?
C32 C31 C33 113.0(4) . . ?
N42 C41 N45 104.2(3) . . ?
N42 C41 Re1 127.6(3) . . ?
N45 C41 Re1 128.2(3) . . ?
C41 N42 C43 111.0(3) . . ?
C41 N42 C48 124.0(3) . . ?
C43 N42 C48 125.0(3) . . ?
C44 C43 N42 106.7(3) . . ?
C44 C43 C46 128.4(4) . . ?
N42 C43 C46 124.9(4) . . ?
C43 C44 N45 106.6(4) . . ?
C43 C44 C47 127.5(4) . . ?
N45 C44 C47 125.9(4) . . ?
C41 N45 C44 111.5(3) . . ?
C41 N45 C51 124.0(3) . . ?
C44 N45 C51 124.5(3) . . ?
N42 C48 C49 113.5(3) . . ?
N42 C48 C50 111.4(4) . . ?
C49 C48 C50 112.3(4) . . ?
N45 C51 C52 112.9(4) . . ?
N45 C51 C53 111.8(4) . . ?
C52 C51 C53 112.4(4) . . ?
N62 C61 N65 104.4(3) . . ?
N62 C61 Re1 127.5(3) . . ?
N65 C61 Re1 128.0(3) . . ?
C61 N62 C63 111.0(3) . . ?
C61 N62 C68 123.9(3) . . ?
C63 N62 C68 125.1(3) . . ?
C64 C63 N62 107.4(3) . . ?
C64 C63 C66 126.1(4) . . ?
N62 C63 C66 126.1(4) . . ?
C63 C64 N65 106.4(3) . . ?
C63 C64 C67 128.1(4) . . ?
N65 C64 C67 125.4(4) . . ?
C61 N65 C64 110.7(3) . . ?
C61 N65 C71 124.0(3) . . ?
C64 N65 C71 125.2(3) . . ?
N62 C68 C69 113.2(4) . . ?
N62 C68 C70 111.8(4) . . ?
C69 C68 C70 112.9(4) . . ?
N65 C71 C73 112.9(3) . . ?
N65 C71 C72 110.8(3) . . ?
C73 C71 C72 113.5(4) . . ?
O6 Re2A O3 111.7(5) . . ?
O6 Re2A O4 112.3(7) . . ?
O3 Re2A O4 108.2(5) . . ?
O6 Re2A O5 110.8(5) . . ?
O3 Re2A O5 108.0(4) . . ?
O4 Re2A O5 105.6(5) . . ?
O4 Re2B O5 123.5(8) . . ?
O4 Re2B O3 109.9(5) . . ?
O5 Re2B O3 109.9(5) . . ?
O4 Re2B O6 107.6(7) . . ?
O5 Re2B O6 106.6(5) . . ?
O3 Re2B O6 95.6(6) . . ?
Re2A O3 Re2B 9.8(2) . . ?
Re2B O4 Re2A 9.5(3) . . ?
Re2B O5 Re2A 9.3(3) . . ?
Re2A O6 Re2B 6.32(19) . . ?
C85 O81 C82 88.3(14) . . ?
C83 C82 O81 108.7(19) . . ?
C84 C83 C82 84.2(17) . . ?
C83 C84 C85 120(2) . . ?
C84 C85 O81 97.8(15) . . ?
C87 O86 C90 100.2(17) . . ?
O86 C87 C88 108.3(17) . . ?
C89 C88 C87 110(2) . . ?
C88 C89 C90 99(2) . . ?
O86 C90 C89 111.3(18) . . ?
C95 O91 C92 106.9(13) . . ?
C93 C92 O91 96.6(16) . . ?
C94 C93 C92 109.5(16) . . ?
C95 C94 C93 105.2(14) . . ?
O91 C95 C94 110.4(14) . . ?
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 O2 1.781(3) . ?
Re1 O1 1.798(3) . ?
Re1 C61 2.219(3) . ?
Re1 C01 2.222(4) . ?
Re1 C21 2.227(3) . ?
Re1 C41 2.229(4) . ?
C01 N05 1.370(5) . ?
C01 N02 1.371(4) . ?
N02 C03 1.403(5) . ?
N02 C08 1.485(5) . ?
C03 C04 1.362(6) . ?
C03 C06 1.511(6) . ?
C04 N05 1.399(5) . ?
C04 C07 1.493(6) . ?
N05 C11 1.480(5) . ?
C08 C10 1.525(7) . ?
C08 C09 1.527(7) . ?
C11 C13 1.516(6) . ?
C11 C12 1.526(6) . ?
C21 N25 1.367(5) . ?
C21 N22 1.377(5) . ?
N22 C23 1.393(5) . ?
N22 C28 1.489(5) . ?
C23 C24 1.350(7) . ?
C23 C26 1.521(7) . ?
C24 N25 1.400(5) . ?
C24 C27 1.509(6) . ?
N25 C31 1.480(5) . ?
C28 C29 1.521(7) . ?
C28 C30 1.526(6) . ?
C31 C32 1.525(6) . ?
C31 C33 1.534(6) . ?
C41 N42 1.360(5) . ?
C41 N45 1.365(5) . ?
N42 C43 1.403(5) . ?
N42 C48 1.487(5) . ?
C43 C44 1.349(7) . ?
C43 C46 1.518(6) . ?
C44 N45 1.392(5) . ?
C44 C47 1.504(6) . ?
N45 C51 1.494(5) . ?
C48 C49 1.527(6) . ?
C48 C50 1.542(6) . ?
C51 C52 1.519(7) . ?
C51 C53 1.538(7) . ?
C61 N62 1.371(5) . ?
C61 N65 1.372(5) . ?
N62 C63 1.395(5) . ?
N62 C68 1.485(5) . ?
C63 C64 1.349(6) . ?
C63 C66 1.503(6) . ?
C64 N65 1.411(5) . ?
C64 C67 1.506(6) . ?
N65 C71 1.483(5) . ?
C68 C69 1.519(7) . ?
C68 C70 1.533(7) . ?
C71 C73 1.525(6) . ?
C71 C72 1.536(6) . ?
Re2A O6 1.621(9) . ?
Re2A O3 1.652(7) . ?
Re2A O4 1.725(8) . ?
Re2A O5 1.763(7) . ?
Re2B O4 1.558(9) . ?
Re2B O5 1.595(8) . ?
Re2B O3 1.780(9) . ?
Re2B O6 1.876(12) . ?
O81 C85 1.51(2) . ?
O81 C82 1.52(3) . ?
C82 C83 1.33(3) . ?
C83 C84 1.21(3) . ?
C84 C85 1.41(2) . ?
O86 C87 1.24(2) . ?
O86 C90 1.30(2) . ?
C87 C88 1.48(3) . ?
C88 C89 1.15(3) . ?
C89 C90 1.43(3) . ?
O91 C95 1.324(19) . ?
O91 C92 1.51(2) . ?
C92 C93 1.39(3) . ?
C93 C94 1.35(2) . ?
C94 C95 1.33(2) . ?
