#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007197.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_7007197
loop_
_publ_author_name
'Bera, Jitendra K.'
'Schelter, Eric J.'
'Patra, Sanjib K.'
'Bacsa, John'
'Dunbar, Kim R.'
_publ_section_title
;
 Syntheses and reactivity studies of solvated dirhenium acetonitrile
 complexes.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4011
_journal_page_last               4019
_journal_paper_doi               10.1039/b601463a
_journal_year                    2006
_chemical_formula_moiety         'C62 H62 N6 P4 Re2 4(B F4)'
_chemical_formula_sum            'C62 H62 B4 F16 N6 P4 Re2'
_chemical_formula_weight         1734.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.082(3)
_cell_length_b                   22.310(5)
_cell_length_c                   19.884(4)
_cell_measurement_reflns_used    224
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.447
_cell_measurement_theta_min      2.114
_cell_volume                     7120(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12095
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    3.571
_exptl_absorpt_correction_T_max  0.7882
_exptl_absorpt_correction_T_min  0.3440
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   XABS2
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.704
_refine_diff_density_min         -2.258
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         12095
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0835P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                7485
_reflns_number_total             12095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601463a.txt
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7120(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7007197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.52239(3) 0.17228(2) 0.25733(2) 0.02567(14) Uani 1 1 d D . .
Re2 Re 0.42623(3) 0.103062(19) 0.289011(19) 0.02290(13) Uani 1 1 d . . .
P1 P 0.43493(18) 0.25919(13) 0.23052(13) 0.0254(6) Uani 1 1 d . . .
P2 P 0.33563(17) 0.18406(12) 0.32328(12) 0.0232(6) Uani 1 1 d . . .
P3 P 0.51181(19) 0.13214(14) 0.14287(13) 0.0300(7) Uani 1 1 d . . .
P4 P 0.34611(18) 0.08640(12) 0.18208(12) 0.0234(6) Uani 1 1 d . . .
F33' F 0.8634(14) 0.3146(13) 0.3715(11) 0.066(8) Uiso 0.38(2) 1 d P A 1
F11 F 0.4480(6) -0.1942(4) 0.3217(5) 0.091(3) Uiso 1 1 d D A .
F12 F 0.4027(4) -0.1013(3) 0.3419(3) 0.0407(16) Uiso 1 1 d D A .
F13 F 0.3629(4) -0.1795(3) 0.4061(3) 0.0476(18) Uiso 1 1 d D A .
F14 F 0.3018(9) -0.1614(8) 0.3019(7) 0.019(5) Uiso 0.38(2) 1 d PD A 1
F21 F 0.3473(5) 0.0480(4) 0.4940(4) 0.071(2) Uiso 1 1 d D . .
F22 F 0.3073(6) 0.0995(4) 0.5860(5) 0.090(3) Uiso 1 1 d D . .
F23 F 0.2348(6) 0.0207(5) 0.5413(5) 0.102(3) Uiso 1 1 d D . .
F24 F 0.3572(5) 0.0050(4) 0.5986(4) 0.069(2) Uiso 1 1 d D . .
F31 F 0.7304(6) 0.3234(4) 0.3638(5) 0.089(3) Uiso 1 1 d D A .
F32 F 0.7659(6) 0.2305(4) 0.3963(5) 0.088(3) Uiso 1 1 d D A .
F33 F 0.8644(10) 0.2841(9) 0.3661(8) 0.081(6) Uiso 0.62(2) 1 d PD A 2
F34 F 0.7965(6) 0.3115(4) 0.4631(4) 0.080(3) Uiso 1 1 d D A .
F41 F 0.9142(9) 0.1105(7) 0.2410(7) 0.080(6) Uiso 0.62(2) 1 d PD A 2
F42 F 0.8363(13) 0.0438(10) 0.2101(11) 0.247(9) Uiso 1 1 d D . .
F43 F 0.7856(7) 0.1385(5) 0.1997(6) 0.119(4) Uiso 1 1 d D . .
F44 F 0.8758(9) 0.1010(6) 0.1264(8) 0.156(5) Uiso 1 1 d D . .
N1 N 0.5519(6) 0.2129(4) 0.3511(4) 0.033(2) Uani 1 1 d . . .
N2 N 0.4823(6) 0.0919(4) 0.3862(4) 0.035(2) Uani 1 1 d . . .
N3 N 0.6262(6) 0.1221(4) 0.2901(5) 0.038(2) Uani 1 1 d . . .
N4 N 0.4925(6) 0.0237(4) 0.2738(4) 0.032(2) Uani 1 1 d . . .
N6 N 0.3299(5) 0.0351(4) 0.3319(4) 0.0199(19) Uani 1 1 d . . .
C1 C 0.5755(7) 0.2337(5) 0.3999(5) 0.030(3) Uani 1 1 d . . .
C2 C 0.6001(7) 0.2639(6) 0.4628(5) 0.047(3) Uani 1 1 d . . .
H2A H 0.6021 0.3073 0.4550 0.070 Uiso 1 1 calc R . .
H2B H 0.6553 0.2498 0.4794 0.070 Uiso 1 1 calc R . .
H2C H 0.5596 0.2551 0.4962 0.070 Uiso 1 1 calc R . .
C3 C 0.5123(8) 0.0834(5) 0.4372(6) 0.036(3) Uani 1 1 d . . .
C4 C 0.5470(9) 0.0769(6) 0.5072(5) 0.052(4) Uani 1 1 d . . .
H4A H 0.5795 0.1126 0.5202 0.077 Uiso 1 1 calc R . .
H4B H 0.5832 0.0415 0.5106 0.077 Uiso 1 1 calc R . .
H4C H 0.5015 0.0721 0.5373 0.077 Uiso 1 1 calc R . .
C6 C 0.6887(9) 0.1091(6) 0.3165(6) 0.045(3) Uani 1 1 d . . .
C7 C 0.5296(7) -0.0189(6) 0.2721(5) 0.037(3) Uani 1 1 d . . .
C8 C 0.5720(9) -0.0772(6) 0.2705(6) 0.053(4) Uani 1 1 d . . .
H8A H 0.5351 -0.1085 0.2863 0.079 Uiso 1 1 calc R . .
H8B H 0.6232 -0.0759 0.2999 0.079 Uiso 1 1 calc R . .
H8C H 0.5859 -0.0862 0.2243 0.079 Uiso 1 1 calc R . .
C11 C 0.2870(7) 0.0014(5) 0.3580(5) 0.030(3) Uani 1 1 d . . .
C12 C 0.2308(8) -0.0390(6) 0.3879(7) 0.054(4) Uani 1 1 d . . .
H12A H 0.1773 -0.0391 0.3613 0.080 Uiso 1 1 calc R . .
H12B H 0.2221 -0.0262 0.4340 0.080 Uiso 1 1 calc R . .
H12C H 0.2544 -0.0795 0.3886 0.080 Uiso 1 1 calc R . .
C5 C 0.7704(8) 0.0922(7) 0.3479(7) 0.066(5) Uani 1 1 d . . .
H51A H 0.8023 0.1285 0.3599 0.099 Uiso 1 1 calc R . .
H51B H 0.8007 0.0682 0.3162 0.099 Uiso 1 1 calc R . .
H51C H 0.7627 0.0687 0.3887 0.099 Uiso 1 1 calc R . .
C111 C 0.4208(7) 0.2880(5) 0.1447(5) 0.028(3) Uani 1 1 d . . .
C112 C 0.4908(7) 0.3112(5) 0.1166(5) 0.034(3) Uani 1 1 d . . .
H112 H 0.5438 0.3072 0.1400 0.041 Uiso 1 1 calc R . .
C113 C 0.4843(8) 0.3402(5) 0.0551(5) 0.039(3) Uani 1 1 d . . .
H113 H 0.5321 0.3579 0.0375 0.046 Uiso 1 1 calc R . .
C114 C 0.4085(8) 0.3433(6) 0.0197(6) 0.045(3) Uani 1 1 d . . .
H114 H 0.4044 0.3619 -0.0233 0.054 Uiso 1 1 calc R . .
C115 C 0.3388(8) 0.3198(5) 0.0456(5) 0.035(3) Uani 1 1 d . . .
H115 H 0.2865 0.3224 0.0207 0.043 Uiso 1 1 calc R . .
C116 C 0.3444(7) 0.2920(5) 0.1084(5) 0.031(3) Uani 1 1 d . . .
H116 H 0.2959 0.2757 0.1264 0.038 Uiso 1 1 calc R . .
C121 C 0.4594(8) 0.3306(5) 0.2727(5) 0.034(3) Uani 1 1 d . . .
C122 C 0.3988(9) 0.3735(6) 0.2721(6) 0.050(4) Uani 1 1 d . . .
H122 H 0.3459 0.3659 0.2496 0.061 Uiso 1 1 calc R . .
C123 C 0.4138(10) 0.4289(6) 0.3044(6) 0.058(4) Uani 1 1 d . . .
H123 H 0.3706 0.4578 0.3050 0.070 Uiso 1 1 calc R . .
C124 C 0.4898(12) 0.4412(7) 0.3348(6) 0.079(6) Uani 1 1 d . . .
H124 H 0.4994 0.4783 0.3575 0.095 Uiso 1 1 calc R . .
C125 C 0.5536(11) 0.3994(6) 0.3324(7) 0.064(5) Uani 1 1 d . . .
H125 H 0.6072 0.4089 0.3523 0.077 Uiso 1 1 calc R . .
C126 C 0.5411(8) 0.3450(5) 0.3023(5) 0.040(3) Uani 1 1 d . . .
H126 H 0.5855 0.3171 0.3008 0.048 Uiso 1 1 calc R . .
C211 C 0.2240(7) 0.1695(5) 0.3370(5) 0.030(3) Uani 1 1 d . . .
C212 C 0.1624(7) 0.2007(6) 0.2994(5) 0.038(3) Uani 1 1 d . . .
H212 H 0.1761 0.2287 0.2659 0.045 Uiso 1 1 calc R . .
C213 C 0.0810(8) 0.1896(6) 0.3124(6) 0.049(4) Uani 1 1 d . . .
H213 H 0.0377 0.2112 0.2884 0.058 Uiso 1 1 calc R . .
C214 C 0.0604(8) 0.1464(7) 0.3609(7) 0.057(4) Uani 1 1 d . . .
H214 H 0.0039 0.1377 0.3686 0.068 Uiso 1 1 calc R . .
C215 C 0.1235(8) 0.1180(5) 0.3959(5) 0.041(3) Uani 1 1 d . . .
H215 H 0.1104 0.0903 0.4300 0.049 Uiso 1 1 calc R . .
C216 C 0.2047(7) 0.1274(5) 0.3844(5) 0.034(3) Uani 1 1 d . . .
H216 H 0.2475 0.1054 0.4085 0.040 Uiso 1 1 calc R . .
C221 C 0.3649(7) 0.2236(5) 0.4023(5) 0.028(3) Uani 1 1 d . . .
C222 C 0.3794(7) 0.1889(5) 0.4608(5) 0.034(3) Uani 1 1 d . . .
H222 H 0.3767 0.1464 0.4586 0.041 Uiso 1 1 calc R . .
C223 C 0.3976(7) 0.2176(6) 0.5223(5) 0.042(3) Uani 1 1 d . . .
H223 H 0.4094 0.1944 0.5619 0.050 Uiso 1 1 calc R . .
C224 C 0.3989(7) 0.2793(6) 0.5264(6) 0.045(3) Uani 1 1 d . . .
H224 H 0.4129 0.2982 0.5683 0.055 Uiso 1 1 calc R . .
C225 C 0.3797(8) 0.3141(5) 0.4692(5) 0.046(3) Uani 1 1 d . . .
H225 H 0.3773 0.3566 0.4724 0.055 Uiso 1 1 calc R . .
C226 C 0.3640(7) 0.2855(5) 0.4069(5) 0.035(3) Uani 1 1 d . . .
H226 H 0.3526 0.3088 0.3674 0.042 Uiso 1 1 calc R . .
C311 C 0.5584(9) 0.0595(6) 0.1283(6) 0.049(4) Uani 1 1 d . . .
C312 C 0.5185(11) 0.0136(6) 0.0920(6) 0.063(4) Uani 1 1 d . . .
H312 H 0.4622 0.0195 0.0761 0.076 Uiso 1 1 calc R . .
C313 C 0.5552(16) -0.0391(8) 0.0778(10) 0.095(7) Uani 1 1 d . . .
H313 H 0.5238 -0.0695 0.0544 0.115 Uiso 1 1 calc R . .
C314 C 0.633(2) -0.0483(11) 0.0960(10) 0.130(13) Uani 1 1 d . . .
H314 H 0.6581 -0.0854 0.0854 0.156 Uiso 1 1 calc R . .
C315 C 0.6778(15) -0.0072(11) 0.1287(11) 0.114(9) Uani 1 1 d . . .
H315 H 0.7352 -0.0145 0.1401 0.137 Uiso 1 1 calc R . .
C316 C 0.6403(11) 0.0500(8) 0.1480(7) 0.078(5) Uani 1 1 d . . .
H316 H 0.6719 0.0793 0.1733 0.093 Uiso 1 1 calc R . .
C321 C 0.5512(7) 0.1758(5) 0.0735(5) 0.032(3) Uani 1 1 d . . .
C322 C 0.5029(7) 0.1918(5) 0.0176(5) 0.030(3) Uani 1 1 d . . .
H322 H 0.4453 0.1819 0.0145 0.036 Uiso 1 1 calc R . .
C323 C 0.5371(8) 0.2224(5) -0.0347(6) 0.042(3) Uani 1 1 d . . .
H323 H 0.5028 0.2331 -0.0735 0.051 Uiso 1 1 calc R . .
C324 C 0.6214(8) 0.2376(6) -0.0308(6) 0.046(3) Uani 1 1 d . . .
H324 H 0.6455 0.2585 -0.0663 0.055 Uiso 1 1 calc R . .
C325 C 0.6690(8) 0.2208(6) 0.0274(6) 0.054(4) Uani 1 1 d . . .
H325 H 0.7262 0.2317 0.0316 0.065 Uiso 1 1 calc R . .
C326 C 0.6367(7) 0.1896(6) 0.0780(6) 0.042(3) Uani 1 1 d . . .
H326 H 0.6712 0.1771 0.1160 0.050 Uiso 1 1 calc R . .
C411 C 0.3320(7) 0.0100(5) 0.1506(5) 0.030(3) Uani 1 1 d . . .
C412 C 0.3463(7) -0.0406(5) 0.1881(6) 0.033(3) Uani 1 1 d . . .
H412 H 0.3645 -0.0372 0.2343 0.040 Uiso 1 1 calc R . .
C413 C 0.3348(8) -0.0969(6) 0.1595(6) 0.046(3) Uani 1 1 d . . .
H413 H 0.3476 -0.1320 0.1852 0.056 Uiso 1 1 calc R . .
C414 C 0.3044(10) -0.1014(6) 0.0932(7) 0.063(4) Uani 1 1 d . . .
H414 H 0.2949 -0.1400 0.0739 0.075 Uiso 1 1 calc R . .
C415 C 0.2878(10) -0.0520(6) 0.0553(6) 0.057(4) Uani 1 1 d . . .
H415 H 0.2674 -0.0557 0.0096 0.069 Uiso 1 1 calc R . .
C416 C 0.3008(9) 0.0040(6) 0.0835(5) 0.050(4) Uani 1 1 d . . .
H416 H 0.2885 0.0388 0.0572 0.059 Uiso 1 1 calc R . .
C421 C 0.2384(7) 0.1109(5) 0.1709(5) 0.028(3) Uani 1 1 d . . .
C422 C 0.2114(7) 0.1559(6) 0.1271(5) 0.041(3) Uani 1 1 d . . .
H422 H 0.2497 0.1763 0.1007 0.049 Uiso 1 1 calc R . .
C423 C 0.1265(8) 0.1713(6) 0.1221(6) 0.048(4) Uani 1 1 d . . .
H423 H 0.1079 0.2051 0.0963 0.058 Uiso 1 1 calc R . .
C424 C 0.0714(7) 0.1378(6) 0.1542(6) 0.045(3) Uani 1 1 d . . .
H424 H 0.0135 0.1459 0.1468 0.053 Uiso 1 1 calc R . .
C425 C 0.0968(7) 0.0923(5) 0.1971(5) 0.037(3) Uani 1 1 d . . .
H425 H 0.0577 0.0701 0.2211 0.044 Uiso 1 1 calc R . .
C426 C 0.1825(7) 0.0794(5) 0.2045(6) 0.036(3) Uani 1 1 d . . .
H426 H 0.2014 0.0480 0.2338 0.043 Uiso 1 1 calc R . .
B1 B 0.3783(6) -0.1617(3) 0.3404(4) 0.043(4) Uiso 1 1 d D . .
B2 B 0.3133(6) 0.0441(4) 0.5558(4) 0.066(5) Uiso 1 1 d D . .
B3 B 0.7912(7) 0.2896(4) 0.3982(5) 0.070(5) Uiso 1 1 d D . .
B4 B 0.8529(10) 0.1021(9) 0.1917(7) 0.175(15) Uiso 1 1 d D A .
F14' F 0.3208(10) -0.1811(7) 0.2967(7) 0.057(5) Uiso 0.62(2) 1 d P A 2
F41' F 0.880(3) 0.1647(12) 0.197(2) 0.177(19) Uiso 0.38(2) 1 d PD A 1
C1B C 0.3318(6) 0.2400(4) 0.2564(4) 0.022(2) Uani 1 1 d . . .
H1B1 H 0.2977 0.2245 0.2170 0.027 Uiso 1 1 calc R . .
H1B2 H 0.3044 0.2767 0.2723 0.027 Uiso 1 1 calc R . .
C2B C 0.4018(7) 0.1248(5) 0.1180(5) 0.026(3) Uani 1 1 d . . .
H2B1 H 0.3952 0.1021 0.0752 0.032 Uiso 1 1 calc R . .
H2B2 H 0.3774 0.1651 0.1102 0.032 Uiso 1 1 calc R . .
N5 N 0.6323(5) 0.2370(3) 0.2250(4) 0.0208(14) Uiso 1 1 d D . .
C9 C 0.6950(5) 0.2532(4) 0.2193(5) 0.0208(14) Uiso 1 1 d D . .
C10 C 0.7802(8) 0.2805(8) 0.2089(9) 0.104(6) Uiso 1 1 d D . .
H10A H 0.7791 0.3001 0.1647 0.155 Uiso 1 1 calc R . .
H10B H 0.8225 0.2489 0.2110 0.155 Uiso 1 1 calc R . .
H10C H 0.7938 0.3102 0.2443 0.155 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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 7.2310 '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
N3 Re1 N1 79.7(4) . . ?
N3 Re1 Re2 95.3(3) . . ?
N1 Re1 Re2 99.5(3) . . ?
N3 Re1 N5 79.5(3) . . ?
N1 Re1 N5 81.4(3) . . ?
Re2 Re1 N5 174.59(19) . . ?
N3 Re1 P1 159.8(3) . . ?
N1 Re1 P1 86.9(3) . . ?
Re2 Re1 P1 101.85(7) . . ?
N5 Re1 P1 83.5(2) . . ?
N3 Re1 P3 95.9(3) . . ?
N1 Re1 P3 169.9(3) . . ?
Re2 Re1 P3 90.01(8) . . ?
N5 Re1 P3 88.87(19) . . ?
P1 Re1 P3 94.72(9) . . ?
N2 Re2 N4 80.8(3) . . ?
N2 Re2 Re1 94.3(3) . . ?
N4 Re2 Re1 99.8(3) . . ?
N2 Re2 N6 81.1(3) . . ?
N4 Re2 N6 82.0(3) . . ?
Re1 Re2 N6 174.68(17) . . ?
N2 Re2 P4 163.1(3) . . ?
N4 Re2 P4 89.5(2) . . ?
Re1 Re2 P4 100.99(7) . . ?
N6 Re2 P4 83.96(18) . . ?
N2 Re2 P2 93.5(3) . . ?
N4 Re2 P2 168.8(3) . . ?
Re1 Re2 P2 90.16(7) . . ?
N6 Re2 P2 87.6(2) . . ?
P4 Re2 P2 93.67(9) . . ?
C1B P1 C111 106.6(5) . . ?
C1B P1 C121 104.4(5) . . ?
C111 P1 C121 97.6(5) . . ?
C1B P1 Re1 106.0(3) . . ?
C111 P1 Re1 121.4(4) . . ?
C121 P1 Re1 119.2(4) . . ?
C1B P2 C221 106.9(5) . . ?
C1B P2 C211 103.7(5) . . ?
C221 P2 C211 99.0(5) . . ?
C1B P2 Re2 107.3(3) . . ?
C221 P2 Re2 117.9(4) . . ?
C211 P2 Re2 120.6(4) . . ?
C2B P3 C311 106.3(6) . . ?
C2B P3 C321 102.7(5) . . ?
C311 P3 C321 100.9(5) . . ?
C2B P3 Re1 107.3(3) . . ?
C311 P3 Re1 118.1(4) . . ?
C321 P3 Re1 119.9(4) . . ?
C421 P4 C2B 106.3(5) . . ?
C421 P4 C411 98.2(5) . . ?
C2B P4 C411 104.8(5) . . ?
C421 P4 Re2 120.5(3) . . ?
C2B P4 Re2 106.4(3) . . ?
C411 P4 Re2 119.2(3) . . ?
B4 F43 F41' 57.7(12) . . ?
C1 N1 Re1 173.3(9) . . ?
C3 N2 Re2 176.9(9) . . ?
C6 N3 Re1 161.2(11) . . ?
C7 N4 Re2 173.4(8) . . ?
C11 N6 Re2 174.1(8) . . ?
N1 C1 C2 175.3(12) . . ?
N2 C3 C4 174.4(13) . . ?
N3 C6 C5 177.9(15) . . ?
N4 C7 C8 175.5(14) . . ?
N6 C11 C12 177.1(12) . . ?
C112 C111 C116 118.7(10) . . ?
C112 C111 P1 116.8(8) . . ?
C116 C111 P1 124.3(9) . . ?
C113 C112 C111 120.9(11) . . ?
C114 C113 C112 119.6(12) . . ?
C115 C114 C113 120.8(11) . . ?
C114 C115 C116 120.0(11) . . ?
C111 C116 C115 120.0(11) . . ?
C122 C121 C126 118.6(10) . . ?
C122 C121 P1 118.2(9) . . ?
C126 C121 P1 123.1(9) . . ?
C121 C122 C123 120.6(12) . . ?
C124 C123 C122 120.4(13) . . ?
C123 C124 C125 119.7(13) . . ?
C126 C125 C124 121.6(14) . . ?
C125 C126 C121 118.9(13) . . ?
C216 C211 C212 121.6(11) . . ?
C216 C211 P2 118.6(9) . . ?
C212 C211 P2 119.8(9) . . ?
C213 C212 C211 117.8(12) . . ?
C212 C213 C214 121.1(12) . . ?
C215 C214 C213 118.0(12) . . ?
C214 C215 C216 122.7(12) . . ?
C215 C216 C211 118.7(11) . . ?
C226 C221 C222 119.7(9) . . ?
C226 C221 P2 122.2(8) . . ?
C222 C221 P2 117.7(8) . . ?
C223 C222 C221 119.2(11) . . ?
C224 C223 C222 120.7(11) . . ?
C223 C224 C225 120.5(11) . . ?
C224 C225 C226 119.0(11) . . ?
C221 C226 C225 120.7(10) . . ?
C316 C311 C312 116.3(14) . . ?
C316 C311 P3 119.4(13) . . ?
C312 C311 P3 124.0(11) . . ?
C313 C312 C311 123.8(18) . . ?
C314 C313 C312 120(2) . . ?
C313 C314 C315 121(2) . . ?
C314 C315 C316 121(2) . . ?
C311 C316 C315 117.5(18) . . ?
C322 C321 C326 120.0(10) . . ?
C322 C321 P3 123.1(9) . . ?
C326 C321 P3 116.8(9) . . ?
C321 C322 C323 120.5(11) . . ?
C322 C323 C324 120.5(12) . . ?
C323 C324 C325 117.4(12) . . ?
C326 C325 C324 122.5(12) . . ?
C325 C326 C321 119.0(12) . . ?
C412 C411 C416 118.6(10) . . ?
C412 C411 P4 124.9(8) . . ?
C416 C411 P4 116.4(9) . . ?
C411 C412 C413 120.8(10) . . ?
C414 C413 C412 119.2(12) . . ?
C415 C414 C413 121.2(12) . . ?
C414 C415 C416 119.5(12) . . ?
C415 C416 C411 120.6(12) . . ?
C426 C421 C422 119.7(11) . . ?
C426 C421 P4 116.3(8) . . ?
C422 C421 P4 123.8(9) . . ?
C421 C422 C423 119.2(12) . . ?
C424 C423 C422 119.7(11) . . ?
C423 C424 C425 121.7(11) . . ?
C424 C425 C426 117.8(12) . . ?
C421 C426 C425 121.4(11) . . ?
F14' B1 F13 111.5(8) . . ?
F14' B1 F12 121.2(9) . . ?
F13 B1 F12 108.6(7) . . ?
F14' B1 F11 101.4(11) . . ?
F13 B1 F11 106.9(7) . . ?
F12 B1 F11 106.0(7) . . ?
F14' B1 F14 22.9(9) . . ?
F13 B1 F14 108.0(8) . . ?
F12 B1 F14 103.8(9) . . ?
F11 B1 F14 122.9(11) . . ?
F22 B2 F21 112.0(8) . . ?
F22 B2 F23 110.0(8) . . ?
F21 B2 F23 104.2(8) . . ?
F22 B2 F24 110.2(8) . . ?
F21 B2 F24 111.9(8) . . ?
F23 B2 F24 108.3(8) . . ?
F34 B3 F32 111.4(9) . . ?
F34 B3 F33 117.4(11) . . ?
F32 B3 F33 99.3(11) . . ?
F34 B3 F31 105.6(8) . . ?
F32 B3 F31 108.0(9) . . ?
F33 B3 F31 114.7(11) . . ?
F34 B3 F33' 101.9(13) . . ?
F32 B3 F33' 127.8(15) . . ?
F33 B3 F33' 28.5(11) . . ?
F31 B3 F33' 99.8(12) . . ?
F41 B4 F43 112.2(13) . . ?
F41 B4 F44 117.5(15) . . ?
F43 B4 F44 112.4(13) . . ?
F41 B4 F42 94.6(14) . . ?
F43 B4 F42 111.0(16) . . ?
F44 B4 F42 107.6(15) . . ?
F41 B4 F41' 67.5(18) . . ?
F43 B4 F41' 69.8(18) . . ?
F44 B4 F41' 90(2) . . ?
F42 B4 F41' 160(2) . . ?
B4 F41' F43 52.4(10) . . ?
P1 C1B P2 112.2(5) . . ?
P3 C2B P4 111.5(5) . . ?
C9 N5 Re1 159.0(8) . . ?
N5 C9 C10 175.4(13) . . ?
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 N3 2.082(10) . ?
Re1 N1 2.101(9) . ?
Re1 Re2 2.3010(7) . ?
Re1 N5 2.401(7) . ?
Re1 P1 2.435(3) . ?
Re1 P3 2.442(3) . ?
Re2 N2 2.096(9) . ?
Re2 N4 2.099(10) . ?
Re2 N6 2.364(9) . ?
Re2 P4 2.445(3) . ?
Re2 P2 2.445(3) . ?
P1 C1B 1.818(10) . ?
P1 C111 1.825(10) . ?
P1 C121 1.831(10) . ?
P2 C1B 1.823(9) . ?
P2 C221 1.836(10) . ?
P2 C211 1.861(11) . ?
P3 C2B 1.814(11) . ?
P3 C311 1.817(13) . ?
P3 C321 1.834(11) . ?
P4 C421 1.816(11) . ?
P4 C2B 1.817(10) . ?
P4 C411 1.825(11) . ?
F33' B3 1.42(3) . ?
F11 B1 1.404(6) . ?
F12 B1 1.403(6) . ?
F13 B1 1.402(6) . ?
F14 B1 1.410(6) . ?
F21 B2 1.379(5) . ?
F22 B2 1.379(5) . ?
F23 B2 1.380(5) . ?
F24 B2 1.381(5) . ?
F31 B3 1.382(6) . ?
F32 B3 1.379(6) . ?
F33 B3 1.379(7) . ?
F34 B3 1.379(6) . ?
F41 B4 1.360(9) . ?
F42 B4 1.383(10) . ?
F43 B4 1.371(9) . ?
F43 F41' 1.62(4) . ?
F44 B4 1.371(9) . ?
N1 C1 1.121(12) . ?
N2 C3 1.111(12) . ?
N3 C6 1.140(14) . ?
N4 C7 1.124(13) . ?
N6 C11 1.164(13) . ?
C1 C2 1.453(14) . ?
C3 C4 1.475(14) . ?
C6 C5 1.469(17) . ?
C7 C8 1.470(16) . ?
C11 C12 1.433(16) . ?
C111 C112 1.387(15) . ?
C111 C116 1.389(14) . ?
C112 C113 1.381(15) . ?
C113 C114 1.371(16) . ?
C114 C115 1.368(16) . ?
C115 C116 1.391(14) . ?
C121 C122 1.366(16) . ?
C121 C126 1.443(16) . ?
C122 C123 1.407(17) . ?
C123 C124 1.36(2) . ?
C124 C125 1.39(2) . ?
C125 C126 1.361(16) . ?
C211 C216 1.381(15) . ?
C211 C212 1.389(14) . ?
C212 C213 1.373(16) . ?
C213 C214 1.417(18) . ?
C214 C215 1.352(17) . ?
C215 C216 1.356(16) . ?
C221 C226 1.385(14) . ?
C221 C222 1.405(14) . ?
C222 C223 1.396(15) . ?
C223 C224 1.378(17) . ?
C224 C225 1.396(16) . ?
C225 C226 1.402(14) . ?
C311 C316 1.37(2) . ?
C311 C312 1.386(19) . ?
C312 C313 1.35(2) . ?
C313 C314 1.30(3) . ?
C314 C315 1.31(3) . ?
C315 C316 1.47(2) . ?
C321 C322 1.363(14) . ?
C321 C326 1.405(15) . ?
C322 C323 1.385(15) . ?
C323 C324 1.396(16) . ?
C324 C325 1.397(17) . ?
C325 C326 1.355(17) . ?
C411 C412 1.364(14) . ?
C411 C416 1.403(14) . ?
C412 C413 1.386(15) . ?
C413 C414 1.380(17) . ?
C414 C415 1.354(18) . ?
C415 C416 1.379(16) . ?
C421 C426 1.351(15) . ?
C421 C422 1.382(14) . ?
C422 C423 1.405(16) . ?
C423 C424 1.350(17) . ?
C424 C425 1.372(16) . ?
C425 C426 1.407(15) . ?
B1 F14' 1.304(18) . ?
B4 F41' 1.462(19) . ?
N5 C9 1.083(9) . ?
C9 C10 1.527(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168347346
