#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/70/4317091.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_4317091
loop_
_publ_author_name
'Jennifer Schroer'
'Stefan Wagner'
'Ulrich Abram'
_publ_contact_author
;
      Ulrich Abram
      Freie Universitaet  Berlin     
      Institute of Chemistry             
      Fabeckstrasse 34-36                     
      D-14195 Berlin         
      Germany                          
;
_publ_contact_author_email       abram@chemie.fu-berlin.de
_publ_contact_author_fax         '0049 (0)30 838 52676'
_publ_contact_author_phone       '0049 (0)30 838 54002'
_publ_section_title
;
 Rhenium Complexes with 2-(Diphenylphosphinomethyl)aniline: Formation of a
 Cyclic, Trinuclear Oxorhenium(V) Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10694
_journal_page_last               10701
_journal_paper_doi               10.1021/ic101792j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C38 H36 Cl4 N2 O3 P2 Re2, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H42 Cl4 N4 O3 P2 Re2'
_chemical_formula_weight         1226.94
_chemical_name_common            '[(ReOCl2(H2L2))2O]*1.5 CH3CN'
_chemical_name_systematic
;
 ?
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.070(10)
_cell_angle_beta                 108.250(10)
_cell_angle_gamma                91.410(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6850(10)
_cell_length_b                   13.8070(10)
_cell_length_c                   14.8760(10)
_cell_measurement_reflns_used    30405
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      1.95
_cell_volume                     2250.7(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25302
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0.1
_exptl_absorpt_coefficient_mu    5.724
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Delabs
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.236
_refine_diff_density_min         -2.221
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         12017
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0519P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                10137
_reflns_number_total             12017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101792j_si_002_1.cif
_cod_data_source_block           platon
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'heavy atom' was changed to
'heavy'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4317091
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 0.738911(13) 0.169145(10) 0.308653(10) 0.02377(5) Uani 1 1 d . . .
O10 O 0.8841(3) 0.1435(2) 0.3539(2) 0.0321(6) Uani 1 1 d . . .
Cl1 Cl 0.73565(10) 0.12323(8) 0.14117(7) 0.0350(2) Uani 1 1 d . . .
Cl2 Cl 0.64629(10) 0.01425(7) 0.30239(8) 0.0358(2) Uani 1 1 d . . .
P1 P 0.74394(9) 0.23080(7) 0.47069(7) 0.02461(18) Uani 1 1 d . . .
C1 C 0.8049(4) 0.3587(3) 0.4974(3) 0.0301(8) Uani 1 1 d . . .
H1A H 0.7475 0.3980 0.4586 0.036 Uiso 1 1 calc R . .
H1B H 0.8174 0.3839 0.5643 0.036 Uiso 1 1 calc R . .
C11 C 0.9236(4) 0.3664(3) 0.4769(3) 0.0297(8) Uani 1 1 d . . .
C12 C 1.0321(4) 0.3904(3) 0.5518(3) 0.0356(9) Uani 1 1 d . . .
H12 H 1.0310 0.4032 0.6146 0.043 Uiso 1 1 calc R . .
C13 C 1.1410(4) 0.3952(4) 0.5337(4) 0.0459(12) Uani 1 1 d . . .
H13 H 1.2126 0.4115 0.5842 0.055 Uiso 1 1 calc R . .
C14 C 1.1436(5) 0.3760(4) 0.4411(4) 0.0493(13) Uani 1 1 d . . .
H14 H 1.2171 0.3790 0.4293 0.059 Uiso 1 1 calc R . .
C15 C 1.0385(4) 0.3525(4) 0.3663(4) 0.0394(10) Uani 1 1 d . . .
H15 H 1.0408 0.3402 0.3038 0.047 Uiso 1 1 calc R . .
C16 C 0.9281(4) 0.3468(3) 0.3834(3) 0.0306(8) Uani 1 1 d . . .
N1 N 0.8178(3) 0.3150(3) 0.3050(3) 0.0299(7) Uani 1 1 d . . .
H1C H 0.8333 0.3136 0.2493 0.036 Uiso 1 1 calc R . .
H1D H 0.7629 0.3593 0.3064 0.036 Uiso 1 1 calc R . .
C21 C 0.8458(4) 0.1676(3) 0.5589(3) 0.0297(8) Uani 1 1 d . . .
C22 C 0.8639(4) 0.0690(3) 0.5341(3) 0.0381(10) Uani 1 1 d . . .
H22 H 0.8243 0.0368 0.4723 0.046 Uiso 1 1 calc R . .
C23 C 0.9400(5) 0.0187(4) 0.6003(4) 0.0503(13) Uani 1 1 d . . .
H23 H 0.9514 -0.0468 0.5830 0.060 Uiso 1 1 calc R . .
C24 C 0.9987(5) 0.0660(5) 0.6917(4) 0.0536(13) Uani 1 1 d . . .
H24 H 1.0505 0.0326 0.7362 0.064 Uiso 1 1 calc R . .
C25 C 0.9808(5) 0.1630(5) 0.7174(4) 0.0542(14) Uani 1 1 d . . .
H25 H 1.0207 0.1946 0.7794 0.065 Uiso 1 1 calc R . .
C26 C 0.9042(5) 0.2139(4) 0.6520(3) 0.0437(11) Uani 1 1 d . . .
H26 H 0.8918 0.2789 0.6704 0.052 Uiso 1 1 calc R . .
C31 C 0.6054(4) 0.2318(3) 0.5012(3) 0.0288(8) Uani 1 1 d . . .
C32 C 0.5347(4) 0.1450(3) 0.4832(3) 0.0370(9) Uani 1 1 d . . .
H32 H 0.5554 0.0888 0.4512 0.044 Uiso 1 1 calc R . .
C33 C 0.4332(5) 0.1413(4) 0.5125(4) 0.0474(12) Uani 1 1 d . . .
H33 H 0.3866 0.0826 0.5008 0.057 Uiso 1 1 calc R . .
C34 C 0.4015(5) 0.2253(4) 0.5593(4) 0.0476(12) Uani 1 1 d . . .
H34 H 0.3334 0.2231 0.5788 0.057 Uiso 1 1 calc R . .
C35 C 0.4709(5) 0.3118(4) 0.5766(4) 0.0458(12) Uani 1 1 d . . .
H35 H 0.4497 0.3681 0.6081 0.055 Uiso 1 1 calc R . .
C36 C 0.5728(4) 0.3157(4) 0.5475(3) 0.0384(10) Uani 1 1 d . . .
H36 H 0.6191 0.3747 0.5591 0.046 Uiso 1 1 calc R . .
O12 O 0.5875(2) 0.22803(19) 0.26101(19) 0.0254(5) Uani 1 1 d . . .
Re2 Re 0.459170(13) 0.304325(10) 0.200207(10) 0.02390(5) Uani 1 1 d . . .
O20 O 0.3607(3) 0.3681(2) 0.1242(2) 0.0346(6) Uani 1 1 d . . .
Cl3 Cl 0.59256(10) 0.45101(7) 0.28664(8) 0.0367(2) Uani 1 1 d . . .
Cl4 Cl 0.37197(10) 0.31689(9) 0.32280(8) 0.0386(2) Uani 1 1 d . . .
P2 P 0.34317(9) 0.15367(7) 0.11178(7) 0.02476(18) Uani 1 1 d . . .
C2 C 0.4017(4) 0.1159(3) 0.0124(3) 0.0289(8) Uani 1 1 d . . .
H2C H 0.4835 0.0966 0.0377 0.035 Uiso 1 1 calc R . .
H2D H 0.3524 0.0593 -0.0290 0.035 Uiso 1 1 calc R . .
C41 C 0.4019(4) 0.1965(3) -0.0454(3) 0.0300(8) Uani 1 1 d . . .
C42 C 0.3269(5) 0.1861(4) -0.1395(3) 0.0396(10) Uani 1 1 d . . .
H42 H 0.2771 0.1290 -0.1667 0.048 Uiso 1 1 calc R . .
C43 C 0.3259(5) 0.2611(4) -0.1938(4) 0.0491(13) Uani 1 1 d . . .
H43 H 0.2747 0.2539 -0.2567 0.059 Uiso 1 1 calc R . .
C44 C 0.4003(6) 0.3458(4) -0.1547(4) 0.0507(13) Uani 1 1 d . . .
H44 H 0.3997 0.3955 -0.1911 0.061 Uiso 1 1 calc R . .
C45 C 0.4760(5) 0.3560(3) -0.0608(3) 0.0394(10) Uani 1 1 d . . .
H45 H 0.5260 0.4131 -0.0339 0.047 Uiso 1 1 calc R . .
C46 C 0.4779(4) 0.2818(3) -0.0063(3) 0.0294(8) Uani 1 1 d . . .
N2 N 0.5545(3) 0.2949(2) 0.0923(2) 0.0285(7) Uani 1 1 d . . .
H2A H 0.6028 0.3501 0.1040 0.034 Uiso 1 1 calc R . .
H2B H 0.6022 0.2445 0.1001 0.034 Uiso 1 1 calc R . .
C51 C 0.1832(4) 0.1683(3) 0.0592(3) 0.0300(8) Uani 1 1 d . . .
C52 C 0.1134(5) 0.1018(4) -0.0184(3) 0.0431(11) Uani 1 1 d . . .
H52 H 0.1494 0.0521 -0.0463 0.052 Uiso 1 1 calc R . .
C53 C -0.0113(5) 0.1093(5) -0.0548(4) 0.0571(15) Uani 1 1 d . . .
H53 H -0.0581 0.0650 -0.1073 0.068 Uiso 1 1 calc R . .
C54 C -0.0643(5) 0.1821(5) -0.0130(4) 0.0601(16) Uani 1 1 d . . .
H54 H -0.1473 0.1864 -0.0371 0.072 Uiso 1 1 calc R . .
C55 C 0.0038(5) 0.2489(5) 0.0642(5) 0.0589(15) Uani 1 1 d . . .
H55 H -0.0332 0.2982 0.0917 0.071 Uiso 1 1 calc R . .
C56 C 0.1290(4) 0.2422(4) 0.1013(4) 0.0446(11) Uani 1 1 d . . .
H56 H 0.1754 0.2869 0.1537 0.053 Uiso 1 1 calc R . .
C61 C 0.3473(4) 0.0465(3) 0.1697(3) 0.0275(7) Uani 1 1 d . . .
C62 C 0.3805(4) -0.0430(3) 0.1339(3) 0.0353(9) Uani 1 1 d . . .
H62 H 0.4040 -0.0481 0.0794 0.042 Uiso 1 1 calc R . .
C63 C 0.3792(4) -0.1244(3) 0.1778(3) 0.0370(9) Uani 1 1 d . . .
H63 H 0.4028 -0.1836 0.1534 0.044 Uiso 1 1 calc R . .
C64 C 0.3431(5) -0.1178(3) 0.2578(4) 0.0410(10) Uani 1 1 d . . .
H64 H 0.3432 -0.1722 0.2882 0.049 Uiso 1 1 calc R . .
C65 C 0.3067(5) -0.0302(4) 0.2928(4) 0.0472(12) Uani 1 1 d . . .
H65 H 0.2797 -0.0264 0.3457 0.057 Uiso 1 1 calc R . .
C66 C 0.3100(5) 0.0513(4) 0.2502(3) 0.0388(10) Uani 1 1 d . . .
H66 H 0.2870 0.1103 0.2754 0.047 Uiso 1 1 calc R . .
C87 C -0.3054(8) 0.4107(7) -0.1855(7) 0.0912(14) Uani 1 1 d D . .
H87A H -0.3474 0.3561 -0.2327 0.137 Uiso 1 1 calc R . .
H87B H -0.3584 0.4627 -0.1853 0.137 Uiso 1 1 calc R . .
H87C H -0.2795 0.3906 -0.1234 0.137 Uiso 1 1 calc R . .
C88 C -0.2020(8) 0.4448(7) -0.2079(7) 0.0912(14) Uani 1 1 d D . .
N89 N -0.1230(7) 0.4668(6) -0.2283(6) 0.0912(14) Uani 1 1 d D . .
C97 C 0.8599(6) 0.5912(5) 0.0744(5) 0.0699(19) Uani 1 1 d . . .
H97A H 0.8952 0.5765 0.0243 0.105 Uiso 1 1 calc R . .
H97B H 0.9195 0.6260 0.1307 0.105 Uiso 1 1 calc R . .
H97C H 0.7933 0.6311 0.0539 0.105 Uiso 1 1 calc R . .
C98 C 0.8175(6) 0.5013(5) 0.0961(5) 0.0571(14) Uani 1 1 d . . .
N99 N 0.7832(6) 0.4317(5) 0.1131(5) 0.0761(17) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
O10 Re1 O12 167.29(13) . . ?
O10 Re1 N1 84.14(14) . . ?
O12 Re1 N1 83.33(12) . . ?
O10 Re1 Cl2 98.53(11) . . ?
O12 Re1 Cl2 94.08(9) . . ?
N1 Re1 Cl2 176.23(10) . . ?
O10 Re1 P1 88.16(10) . . ?
O12 Re1 P1 89.10(8) . . ?
N1 Re1 P1 87.38(9) . . ?
Cl2 Re1 P1 95.34(4) . . ?
O10 Re1 Cl1 93.06(11) . . ?
O12 Re1 Cl1 88.52(8) . . ?
N1 Re1 Cl1 87.29(10) . . ?
Cl2 Re1 Cl1 89.92(4) . . ?
P1 Re1 Cl1 174.38(4) . . ?
C31 P1 C21 104.60(19) . . ?
C31 P1 C1 105.60(19) . . ?
C21 P1 C1 106.2(2) . . ?
C31 P1 Re1 120.04(14) . . ?
C21 P1 Re1 112.48(13) . . ?
C1 P1 Re1 107.00(14) . . ?
C11 C1 P1 110.2(3) . . ?
C16 C11 C12 118.3(4) . . ?
C16 C11 C1 121.2(4) . . ?
C12 C11 C1 120.4(4) . . ?
C13 C12 C11 120.7(5) . . ?
C14 C13 C12 120.2(5) . . ?
C15 C14 C13 120.3(5) . . ?
C14 C15 C16 120.2(5) . . ?
C15 C16 C11 120.3(4) . . ?
C15 C16 N1 120.2(4) . . ?
C11 C16 N1 119.3(4) . . ?
C16 N1 Re1 113.8(3) . . ?
C26 C21 C22 118.6(4) . . ?
C26 C21 P1 121.7(3) . . ?
C22 C21 P1 119.7(3) . . ?
C23 C22 C21 120.8(5) . . ?
C24 C23 C22 119.8(5) . . ?
C23 C24 C25 119.9(5) . . ?
C24 C25 C26 120.8(5) . . ?
C25 C26 C21 120.0(5) . . ?
C32 C31 C36 119.4(4) . . ?
C32 C31 P1 118.9(3) . . ?
C36 C31 P1 121.6(3) . . ?
C31 C32 C33 120.4(4) . . ?
C34 C33 C32 119.9(5) . . ?
C35 C34 C33 119.8(5) . . ?
C34 C35 C36 120.4(4) . . ?
C31 C36 C35 120.0(5) . . ?
Re2 O12 Re1 166.27(16) . . ?
O20 Re2 O12 165.84(13) . . ?
O20 Re2 N2 84.12(14) . . ?
O12 Re2 N2 81.79(12) . . ?
O20 Re2 Cl4 98.85(11) . . ?
O12 Re2 Cl4 95.29(8) . . ?
N2 Re2 Cl4 175.88(9) . . ?
O20 Re2 P2 89.09(11) . . ?
O12 Re2 P2 88.99(8) . . ?
N2 Re2 P2 87.76(9) . . ?
Cl4 Re2 P2 95.12(4) . . ?
O20 Re2 Cl3 93.62(11) . . ?
O12 Re2 Cl3 87.32(8) . . ?
N2 Re2 Cl3 88.17(9) . . ?
Cl4 Re2 Cl3 88.78(4) . . ?
P2 Re2 Cl3 174.86(4) . . ?
C61 P2 C51 104.15(19) . . ?
C61 P2 C2 104.88(18) . . ?
C51 P2 C2 106.9(2) . . ?
C61 P2 Re2 120.07(13) . . ?
C51 P2 Re2 113.59(14) . . ?
C2 P2 Re2 106.30(14) . . ?
C41 C2 P2 111.9(3) . . ?
C42 C41 C46 119.1(4) . . ?
C42 C41 C2 119.8(4) . . ?
C46 C41 C2 121.1(4) . . ?
C41 C42 C43 120.2(5) . . ?
C44 C43 C42 120.5(5) . . ?
C43 C44 C45 119.3(5) . . ?
C44 C45 C46 120.6(5) . . ?
C45 C46 C41 120.2(4) . . ?
C45 C46 N2 119.9(4) . . ?
C41 C46 N2 119.9(4) . . ?
C46 N2 Re2 115.5(3) . . ?
C52 C51 C56 119.9(4) . . ?
C52 C51 P2 120.1(4) . . ?
C56 C51 P2 119.8(3) . . ?
C51 C52 C53 120.1(5) . . ?
C54 C53 C52 119.8(5) . . ?
C53 C54 C55 120.9(5) . . ?
C54 C55 C56 119.8(6) . . ?
C51 C56 C55 119.5(5) . . ?
C62 C61 C66 118.0(4) . . ?
C62 C61 P2 122.4(3) . . ?
C66 C61 P2 119.5(3) . . ?
C63 C62 C61 121.2(4) . . ?
C64 C63 C62 119.7(4) . . ?
C63 C64 C65 119.8(4) . . ?
C66 C65 C64 120.5(5) . . ?
C65 C66 C61 120.7(4) . . ?
N89 C88 C87 176.5(11) . . ?
N99 C98 C97 179.1(8) . . ?
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 O10 1.684(3) . ?
Re1 O12 1.934(3) . ?
Re1 N1 2.209(3) . ?
Re1 Cl2 2.3496(11) . ?
Re1 P1 2.4230(10) . ?
Re1 Cl1 2.4712(10) . ?
P1 C31 1.813(4) . ?
P1 C21 1.815(4) . ?
P1 C1 1.830(4) . ?
C1 C11 1.516(6) . ?
C11 C16 1.396(6) . ?
C11 C12 1.396(6) . ?
C12 C13 1.383(7) . ?
C13 C14 1.376(8) . ?
C14 C15 1.370(7) . ?
C15 C16 1.394(6) . ?
C16 N1 1.451(5) . ?
C21 C26 1.390(6) . ?
C21 C22 1.399(6) . ?
C22 C23 1.384(6) . ?
C23 C24 1.375(9) . ?
C24 C25 1.380(9) . ?
C25 C26 1.385(7) . ?
C31 C32 1.382(6) . ?
C31 C36 1.387(6) . ?
C32 C33 1.388(6) . ?
C33 C34 1.386(7) . ?
C34 C35 1.373(8) . ?
C35 C36 1.391(6) . ?
O12 Re2 1.916(3) . ?
Re2 O20 1.701(3) . ?
Re2 N2 2.215(3) . ?
Re2 Cl4 2.3404(10) . ?
Re2 P2 2.4230(11) . ?
Re2 Cl3 2.4582(11) . ?
P2 C61 1.808(4) . ?
P2 C51 1.815(4) . ?
P2 C2 1.833(4) . ?
C2 C41 1.499(6) . ?
C41 C42 1.385(6) . ?
C41 C46 1.395(6) . ?
C42 C43 1.398(7) . ?
C43 C44 1.379(9) . ?
C44 C45 1.386(8) . ?
C45 C46 1.388(6) . ?
C46 N2 1.443(5) . ?
C51 C52 1.385(6) . ?
C51 C56 1.392(6) . ?
C52 C53 1.398(8) . ?
C53 C54 1.369(10) . ?
C54 C55 1.378(9) . ?
C55 C56 1.403(7) . ?
C61 C62 1.389(6) . ?
C61 C66 1.391(6) . ?
C62 C63 1.379(6) . ?
C63 C64 1.373(7) . ?
C64 C65 1.379(7) . ?
C65 C66 1.373(7) . ?
C87 C88 1.435(11) . ?
C88 N89 1.107(10) . ?
C97 C98 1.440(9) . ?
C98 N99 1.124(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1D Cl3 0.90 2.35 3.234(4) 168.4 .
N2 H2A N99 0.90 2.32 3.141(7) 151.5 .
N2 H2B Cl1 0.90 2.33 3.224(4) 172.6 .
