#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:10:37 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305383 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720389.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_7720389
loop_
_publ_author_name
'Doliner, Tobias A.'
'Hartmann, Peter E.'
'Oberwinkler, Gernot'
'Belaj, Ferdinand'
'Dupé, Antoine'
'Boese, A. Daniel'
'Schachner, Jörg A'
_publ_section_title
;
 A di-nuclear μ-oxido rhenium(VI) complex: from deep purple to
 catalytic applications.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4547
_journal_page_last               4559
_journal_paper_doi               10.1039/d6dt00039h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C38 H56 Cl4 N2 O7 Re2, C6 H12'
_chemical_formula_sum            'C44 H68 Cl4 N2 O7 Re2'
_chemical_formula_weight         1251.20
_chemical_name_systematic
'(mu-oxido)-bis((2,4-t-butyl-6-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)phenolato)-dichlorido-oxido-rhenium(VI)) cyclohexane solvate'
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-16
_audit_creation_method
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_audit_update_record
;
2025-11-04 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.3220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0500(2)
_cell_length_b                   19.9825(2)
_cell_length_c                   16.4972(2)
_cell_measurement_reflns_used    31998
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.9060
_cell_measurement_theta_min      2.9790
_cell_volume                     4881.02(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.106a 64-bit (release 01-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  -2.00   0.50    0.20    --  -80.26  30.00-150.00   66
  2  ω    -35.00  -2.00   0.50    0.20    --  -80.26  30.00 -30.00   66
  3  ω    -71.00  -9.00   0.50    0.20    --  -80.26  61.00   0.00  124
  4  ω    -33.00  -3.00   0.50    0.20    --  -80.26  30.00  60.00   60
  5  ω    -68.00 -10.00   0.50    0.20    --  -80.26  61.00  90.00  116
  6  ω    -33.00  -4.00   0.50    0.20    --   12.00 113.00  43.29   58
  7  ω      0.00  26.00   0.50    0.20    --   24.00  76.00 112.24   52
  8  ω    -10.00  16.00   0.50    0.20    --   20.00  87.00 -48.97   52
  9  ω    -26.00   6.00   0.50    0.20    --   12.00 101.00 -97.48   64
 10  ω      8.00  34.00   0.50    0.20    --   28.00  69.00-153.84   52
 11  ω     71.00 116.00   0.50    0.60    --  110.00  19.00 -52.70   90
 12  ω     99.00 124.00   0.50    0.60    --  106.73  30.00-120.00   50
 13  ω    145.00 172.00   0.50    0.60    --  110.00  19.00 -52.70   54
 14  ω    100.00 126.00   0.50    0.60    --  106.73  77.00  90.00   52
 15  ω     72.00 104.00   0.50    0.60    --  110.00  18.00 100.01   64
 16  ω     87.00 122.00   0.50    0.60    --  110.00  19.00 121.23   70
 17  ω    144.00 169.00   0.50    0.60    --  110.00  18.00 100.01   50
 18  ω    104.00 155.00   0.50    0.60    --  110.00  12.00  59.54  102
 19  ω     71.00  97.00   0.50    0.60    --  110.00  17.00   4.63   52
 20  ω     47.00  87.00   0.50    0.60    --  110.00  12.00  59.54   80
 21  ω    108.00 167.00   0.50    0.60    --  110.00   7.00 -97.11  118
 22  ω     45.00 100.00   0.50    0.60    --  110.00   7.00 -97.11  110
 23  ω     46.00  72.00   0.50    0.60    --  110.00 -78.00 -92.07   52
 24  ω     44.00 103.00   0.50    0.60    --  110.00 -78.00-151.58  118
 25  ω     45.00  71.00   0.50    0.60    --  110.00 -80.00  83.35   52
 26  ω     98.00 134.00   0.50    0.60    --  110.00 -79.00  64.79   72
 27  ω     99.00 136.00   0.50    0.60    --  110.00 -81.00  33.80   74
 28  ω    103.00 130.00   0.50    0.60    --  110.00 -88.00 121.23   54
 29  ω     47.00  80.00   0.50    0.60    --  110.00 -88.00 121.23   66
 30  ω     43.00  87.00   0.50    0.60    --  110.00 -88.00  21.17   88
 31  ω     44.00 115.00   0.50    0.60    --  110.00 -88.00 -39.80  142
 32  ω    103.00 133.00   0.50    0.60    --  110.00 -88.00-121.28   60
 33  ω     43.00  89.00   0.50    0.60    --  110.00 -88.00-163.20   92
 34  ω     63.00  89.00   0.50    0.60    --  110.00 -88.00-121.28   52
 35  ω     59.00  85.00   0.50    0.60    --  110.00 -87.00 -55.66   52
 36  ω     50.00  78.00   0.50    0.60    --  110.00 -81.00  33.80   56
 37  ω     44.00  77.00   0.50    0.60    --  110.00 -87.00  77.59   66
 38  ω     88.00 114.00   0.50    0.60    --  110.00 -87.00  77.59   52
 39  ω     45.00 107.00   0.50    0.60    --  110.00 -87.00   3.42  124
 40  ω    112.00 137.00   0.50    0.60    --  110.00 -81.00-173.69   50
 41  ω   -139.00 -47.00   0.50    0.20    --  -64.00 -55.00 -31.34  184
 42  ω   -134.00-102.00   0.50    0.20    --  -80.26 -77.00 -90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0345847000
_diffrn_orient_matrix_UB_12      0.0706410000
_diffrn_orient_matrix_UB_13      0.0266556000
_diffrn_orient_matrix_UB_21      -0.0920609000
_diffrn_orient_matrix_UB_22      0.0169305000
_diffrn_orient_matrix_UB_23      0.0233693000
_diffrn_orient_matrix_UB_31      0.0341494000
_diffrn_orient_matrix_UB_32      -0.0259418000
_diffrn_orient_matrix_UB_33      0.0879539000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54132
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.379
_diffrn_reflns_theta_min         2.985
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.951
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM / cyclohexane'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.904
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         10338
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0386
_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)+(0.0558P)²+20.3264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9639
_reflns_number_total             10338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00039h2.cif
_cod_data_source_block           ad32
_cod_depositor_comments
'Adding full bibliography for 7720387--7720392.cif.'
_cod_database_code               7720389
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C38 H57 N2 O7 Cl4 Re2 '
_chemical_oxdiff_usercomment     JSA-TD11
_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_max   0.488
_shelx_estimated_absorpt_t_min   0.285
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41-C42 = C41-C46 = C42-C43 = C43-C44 = C44-C45 = C45-C46
 1.54 with sigma of 0.02
 C41-C43 = C41-C45 = C42-C44 = C43-C45 = C44-C46
 2.54 with sigma of 0.04
 C34-C36 \\sim C34-C56
 with sigma of 0.02
 C34-C35 \\sim C34-C55
 with sigma of 0.02
 C34-C37 \\sim C34-C57
 with sigma of 0.02
 C41-C42 \\sim C42-C43 \\sim C43-C44 \\sim C44-C45 \\sim C45-C46 \\sim C46-C41
 with sigma of 0.02
 C41-C45 \\sim C43-C45 \\sim C42-C46 \\sim C42-C44 \\sim C44-C46 \\sim C41-C43
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C41, C42, C43, C44, C45, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C55)=Sof(H551)=Sof(H552)=Sof(H553)=Sof(C56)=Sof(H561)=Sof(H562)=Sof(H563)=
 Sof(C57)=Sof(H571)=Sof(H572)=Sof(H573)=1-FVAR(1)
 Sof(C35)=Sof(H351)=Sof(H352)=Sof(H353)=Sof(C36)=Sof(H361)=Sof(H362)=Sof(H363)=
 Sof(C37)=Sof(H371)=Sof(H372)=Sof(H373)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C8(H81,H82), C28(H281,H282), C41(H411,H412), C42(H421,H422), C43(H431,H432),
 C44(H441,H442), C45(H451,H452), C46(H461,H462)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C23(H23), C25(H25)
6.c Idealised Me refined as rotating group:
 C11(H111,H112,H113), C12(H121,H122,H123), C13(H131,H132,H133), C15(H151,H152,
 H153), C16(H161,H162,H163), C17(H171,H172,H173), C18(H181,H182,H183), C19(H191,
 H192,H193), C31(H311,H312,H313), C32(H321,H322,H323), C33(H331,H332,H333),
 C35(H351,H352,H353), C36(H361,H362,H363), C37(H371,H372,H373), C55(H551,H552,
 H553), C56(H561,H562,H563), C57(H571,H572,H573), C38(H381,H382,H383), C39(H391,
 H392,H393)
;
_olex2_exptl_crystal_mounting_method 'The crystal was mounted on a nylon loop'
_olex2_submission_original_sample_id JSA-TD11
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.310
_oxdiff_exptl_absorpt_empirical_full_min 0.764
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 0.30748(2) 0.30362(2) 0.75185(2) 0.01916(7) Uani 1 1 d . . . . .
Re2 Re 0.47370(2) 0.42503(2) 0.70859(2) 0.02116(7) Uani 1 1 d . . . . .
Cl1 Cl 0.18219(8) 0.25640(6) 0.80169(7) 0.0284(2) Uani 1 1 d . . . . .
Cl2 Cl 0.40013(8) 0.27291(5) 0.87407(7) 0.0268(2) Uani 1 1 d . . . . .
Cl3 Cl 0.56462(8) 0.40980(6) 0.83833(7) 0.0316(2) Uani 1 1 d . . . . .
Cl4 Cl 0.40220(8) 0.44195(6) 0.56938(7) 0.0306(2) Uani 1 1 d . . . . .
O1 O 0.4019(2) 0.35206(16) 0.72014(19) 0.0224(6) Uani 1 1 d . . . . .
O2 O 0.3161(2) 0.23309(16) 0.6979(2) 0.0260(7) Uani 1 1 d . . . . .
O3 O 0.2743(2) 0.38495(15) 0.80244(19) 0.0218(6) Uani 1 1 d . . . . .
O4 O 0.1018(2) 0.40531(18) 0.5831(2) 0.0296(7) Uani 1 1 d . . . . .
O5 O 0.4115(2) 0.48654(17) 0.7409(2) 0.0286(7) Uani 1 1 d . . . . .
O6 O 0.5545(2) 0.36710(16) 0.6636(2) 0.0246(7) Uani 1 1 d . . . . .
O7 O 0.6833(2) 0.54279(16) 0.6326(2) 0.0287(7) Uani 1 1 d . . . . .
N1 N 0.2128(3) 0.34187(19) 0.6525(2) 0.0224(7) Uani 1 1 d . . . . .
N2 N 0.5688(3) 0.49872(19) 0.6839(2) 0.0227(8) Uani 1 1 d . . . . .
C1 C 0.2068(3) 0.4284(2) 0.7982(3) 0.0217(9) Uani 1 1 d . . . . .
C2 C 0.1982(3) 0.4687(2) 0.8669(3) 0.0241(9) Uani 1 1 d . . . . .
C3 C 0.1266(4) 0.5140(2) 0.8552(3) 0.0277(10) Uani 1 1 d . . . . .
H3 H 0.119554 0.542008 0.900138 0.033 Uiso 1 1 calc R U . . .
C4 C 0.0643(4) 0.5208(3) 0.7815(3) 0.0301(10) Uani 1 1 d . . . . .
C5 C 0.0748(3) 0.4802(3) 0.7160(3) 0.0285(10) Uani 1 1 d . . . . .
H5 H 0.033760 0.483817 0.665273 0.034 Uiso 1 1 calc R U . . .
C6 C 0.1458(3) 0.4337(2) 0.7243(3) 0.0240(9) Uani 1 1 d . . . . .
C7 C 0.1572(3) 0.3918(2) 0.6549(3) 0.0227(9) Uani 1 1 d . . . . .
C8 C 0.1365(4) 0.3675(3) 0.5207(3) 0.0292(10) Uani 1 1 d . . . . .
H81 H 0.177179 0.395405 0.493728 0.035 Uiso 1 1 calc R U . . .
H82 H 0.086634 0.350698 0.478117 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1880(3) 0.3098(2) 0.5676(3) 0.0233(9) Uani 1 1 d . . . . .
C10 C 0.2630(3) 0.4618(2) 0.9496(3) 0.0246(9) Uani 1 1 d . . . . .
C11 C 0.2414(4) 0.5135(3) 1.0122(3) 0.0318(11) Uani 1 1 d . . . . .
H111 H 0.179312 0.507036 1.021002 0.048 Uiso 1 1 calc R U . . .
H112 H 0.247933 0.558700 0.990974 0.048 Uiso 1 1 calc R U . . .
H113 H 0.283264 0.507752 1.064546 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3613(4) 0.4729(3) 0.9390(3) 0.0342(11) Uani 1 1 d . . . . .
H121 H 0.400428 0.474275 0.993306 0.051 Uiso 1 1 calc R U . . .
H122 H 0.365942 0.515298 0.910319 0.051 Uiso 1 1 calc R U . . .
H123 H 0.380215 0.436065 0.906701 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2525(4) 0.3920(3) 0.9851(3) 0.0307(10) Uani 1 1 d . . . . .
H131 H 0.264945 0.357980 0.945754 0.046 Uiso 1 1 calc R U . . .
H132 H 0.190604 0.386439 0.995003 0.046 Uiso 1 1 calc R U . . .
H133 H 0.295041 0.386804 1.037055 0.046 Uiso 1 1 calc R U . . .
C14 C -0.0118(4) 0.5731(3) 0.7764(3) 0.0359(12) Uani 1 1 d . . . . .
C15 C 0.0316(5) 0.6429(3) 0.7914(4) 0.0478(16) Uani 1 1 d . . . . .
H151 H -0.015848 0.676800 0.789145 0.072 Uiso 1 1 calc R U . . .
H152 H 0.067761 0.652396 0.748910 0.072 Uiso 1 1 calc R U . . .
H153 H 0.070584 0.643945 0.845803 0.072 Uiso 1 1 calc R U . . .
C16 C -0.0687(4) 0.5595(3) 0.8426(4) 0.0397(13) Uani 1 1 d . . . . .
H161 H -0.114313 0.594684 0.841007 0.060 Uiso 1 1 calc R U . . .
H162 H -0.029518 0.559132 0.896868 0.060 Uiso 1 1 calc R U . . .
H163 H -0.098580 0.515999 0.832300 0.060 Uiso 1 1 calc R U . . .
C17 C -0.0740(5) 0.5729(4) 0.6928(4) 0.0511(18) Uani 1 1 d . . . . .
H171 H -0.103970 0.529360 0.683583 0.077 Uiso 1 1 calc R U . . .
H172 H -0.038449 0.581193 0.649457 0.077 Uiso 1 1 calc R U . . .
H173 H -0.119565 0.608148 0.691368 0.077 Uiso 1 1 calc R U . . .
C18 C 0.2683(4) 0.2908(3) 0.5286(3) 0.0294(10) Uani 1 1 d . . . . .
H181 H 0.297686 0.251124 0.556140 0.044 Uiso 1 1 calc R U . . .
H182 H 0.311383 0.328051 0.534360 0.044 Uiso 1 1 calc R U . . .
H183 H 0.247702 0.281106 0.470003 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1266(3) 0.2504(2) 0.5751(3) 0.0292(10) Uani 1 1 d . . . . .
H191 H 0.105662 0.231009 0.520457 0.044 Uiso 1 1 calc R U . . .
H192 H 0.074555 0.265343 0.598446 0.044 Uiso 1 1 calc R U . . .
H193 H 0.160237 0.216535 0.611254 0.044 Uiso 1 1 calc R U . . .
C21 C 0.6163(3) 0.3679(2) 0.6148(3) 0.0244(9) Uani 1 1 d . . . . .
C22 C 0.6415(4) 0.3077(2) 0.5801(3) 0.0282(10) Uani 1 1 d . . . . .
C23 C 0.7049(4) 0.3139(3) 0.5288(4) 0.0325(11) Uani 1 1 d . . . . .
H23 H 0.720912 0.274679 0.502227 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7469(3) 0.3742(3) 0.5136(3) 0.0303(10) Uani 1 1 d . . . . .
C25 C 0.7219(3) 0.4316(2) 0.5514(3) 0.0292(10) Uani 1 1 d . . . . .
H25 H 0.749923 0.473048 0.543097 0.035 Uiso 1 1 calc R U . . .
C26 C 0.6566(3) 0.4293(2) 0.6012(3) 0.0241(9) Uani 1 1 d . . . . .
C27 C 0.6325(3) 0.4895(2) 0.6413(3) 0.0240(9) Uani 1 1 d . . . . .
C28 C 0.6585(4) 0.5942(3) 0.6853(4) 0.0355(12) Uani 1 1 d . . . . .
H281 H 0.654018 0.638188 0.657173 0.043 Uiso 1 1 calc R U . . .
H282 H 0.703575 0.597468 0.736820 0.043 Uiso 1 1 calc R U . . .
C29 C 0.5658(3) 0.5723(2) 0.7035(3) 0.0285(10) Uani 1 1 d . . . . .
C30 C 0.6020(4) 0.2400(2) 0.5994(4) 0.0333(11) Uani 1 1 d . . . . .
C31 C 0.6309(6) 0.1846(3) 0.5454(5) 0.059(2) Uani 1 1 d . . . . .
H311 H 0.598608 0.143192 0.553311 0.088 Uiso 1 1 calc R U . . .
H312 H 0.696083 0.177102 0.560903 0.088 Uiso 1 1 calc R U . . .
H313 H 0.616462 0.198047 0.487391 0.088 Uiso 1 1 calc R U . . .
C32 C 0.6349(4) 0.2230(3) 0.6907(4) 0.0431(14) Uani 1 1 d . . . . .
H321 H 0.614289 0.257644 0.725130 0.065 Uiso 1 1 calc R U . . .
H322 H 0.701017 0.221071 0.702038 0.065 Uiso 1 1 calc R U . . .
H323 H 0.610292 0.179576 0.703135 0.065 Uiso 1 1 calc R U . . .
C33 C 0.4984(4) 0.2424(3) 0.5811(3) 0.0338(11) Uani 1 1 d . . . . .
H331 H 0.476567 0.266416 0.625481 0.051 Uiso 1 1 calc R U . . .
H332 H 0.474363 0.196685 0.577453 0.051 Uiso 1 1 calc R U . . .
H333 H 0.478075 0.265592 0.528736 0.051 Uiso 1 1 calc R U . . .
C34 C 0.8173(4) 0.3763(3) 0.4577(4) 0.0362(12) Uani 1 1 d D . . . .
C35 C 0.7717(7) 0.3577(6) 0.3723(5) 0.044(3) Uani 0.675(18) 1 d D . P A 1
H351 H 0.738742 0.315596 0.374071 0.065 Uiso 0.675(18) 1 calc R U P A 1
H352 H 0.817251 0.352206 0.337115 0.065 Uiso 0.675(18) 1 calc R U P A 1
H353 H 0.729371 0.393139 0.349786 0.065 Uiso 0.675(18) 1 calc R U P A 1
C36 C 0.8636(10) 0.4437(5) 0.4621(10) 0.052(3) Uani 0.675(18) 1 d D . P A 1
H361 H 0.818689 0.478711 0.444487 0.077 Uiso 0.675(18) 1 calc R U P A 1
H362 H 0.908535 0.443734 0.425813 0.077 Uiso 0.675(18) 1 calc R U P A 1
H363 H 0.893672 0.452367 0.518897 0.077 Uiso 0.675(18) 1 calc R U P A 1
C37 C 0.8914(6) 0.3242(5) 0.4941(6) 0.037(2) Uani 0.675(18) 1 d D . P A 1
H371 H 0.921087 0.338755 0.549030 0.055 Uiso 0.675(18) 1 calc R U P A 1
H372 H 0.936345 0.320942 0.457944 0.055 Uiso 0.675(18) 1 calc R U P A 1
H373 H 0.863346 0.280395 0.498027 0.055 Uiso 0.675(18) 1 calc R U P A 1
C55 C 0.7712(11) 0.4025(15) 0.3718(10) 0.050(7) Uani 0.325(18) 1 d D . P A 2
H551 H 0.720475 0.373242 0.349406 0.075 Uiso 0.325(18) 1 calc R U P A 2
H552 H 0.815118 0.402692 0.334504 0.075 Uiso 0.325(18) 1 calc R U P A 2
H553 H 0.749014 0.448079 0.377252 0.075 Uiso 0.325(18) 1 calc R U P A 2
C56 C 0.8960(14) 0.4211(14) 0.4886(16) 0.047(6) Uani 0.325(18) 1 d D . P A 2
H561 H 0.874309 0.466505 0.495916 0.071 Uiso 0.325(18) 1 calc R U P A 2
H562 H 0.937003 0.421754 0.448669 0.071 Uiso 0.325(18) 1 calc R U P A 2
H563 H 0.928316 0.404146 0.541560 0.071 Uiso 0.325(18) 1 calc R U P A 2
C57 C 0.855(2) 0.3076(9) 0.435(2) 0.066(10) Uani 0.325(18) 1 d D . P A 2
H571 H 0.880707 0.283637 0.486187 0.099 Uiso 0.325(18) 1 calc R U P A 2
H572 H 0.902665 0.314853 0.402644 0.099 Uiso 0.325(18) 1 calc R U P A 2
H573 H 0.806521 0.280948 0.403588 0.099 Uiso 0.325(18) 1 calc R U P A 2
C38 C 0.5617(4) 0.5855(3) 0.7937(4) 0.0390(13) Uani 1 1 d . . . . .
H381 H 0.568512 0.633526 0.804905 0.058 Uiso 1 1 calc R U . . .
H382 H 0.610528 0.561083 0.828759 0.058 Uiso 1 1 calc R U . . .
H383 H 0.503362 0.570281 0.805333 0.058 Uiso 1 1 calc R U . . .
C39 C 0.4882(4) 0.6046(3) 0.6446(4) 0.0354(12) Uani 1 1 d . . . . .
H391 H 0.488170 0.652950 0.654708 0.053 Uiso 1 1 calc R U . . .
H392 H 0.430847 0.585391 0.653513 0.053 Uiso 1 1 calc R U . . .
H393 H 0.495696 0.596342 0.587650 0.053 Uiso 1 1 calc R U . . .
C41 C -0.1366(5) 0.3358(5) 0.7406(4) 0.068(2) Uani 1 1 d D U . . .
H411 H -0.148386 0.287367 0.731330 0.081 Uiso 1 1 calc R U . . .
H412 H -0.150502 0.357845 0.686065 0.081 Uiso 1 1 calc R U . . .
C42 C -0.2038(5) 0.3618(5) 0.7920(5) 0.068(2) Uani 1 1 d D U . . .
H421 H -0.264442 0.343076 0.770804 0.082 Uiso 1 1 calc R U . . .
H422 H -0.207652 0.411122 0.787744 0.082 Uiso 1 1 calc R U . . .
C43 C -0.1738(5) 0.3415(4) 0.8817(5) 0.070(2) Uani 1 1 d D U . . .
H431 H -0.181452 0.292560 0.886754 0.083 Uiso 1 1 calc R U . . .
H432 H -0.213231 0.363744 0.915546 0.083 Uiso 1 1 calc R U . . .
C44 C -0.0703(4) 0.3608(2) 0.9172(3) 0.0347(12) Uani 1 1 d D U . . .
H441 H -0.061349 0.409875 0.916542 0.042 Uiso 1 1 calc R U . . .
H442 H -0.051570 0.344246 0.974273 0.042 Uiso 1 1 calc R U . . .
C45 C -0.0175(5) 0.3257(5) 0.8583(4) 0.068(2) Uani 1 1 d D U . . .
H451 H 0.047334 0.336669 0.875321 0.081 Uiso 1 1 calc R U . . .
H452 H -0.024056 0.276790 0.864267 0.081 Uiso 1 1 calc R U . . .
C46 C -0.0454(6) 0.3434(4) 0.7697(5) 0.074(2) Uani 1 1 d D U . . .
H461 H -0.028514 0.390534 0.761685 0.089 Uiso 1 1 calc R U . . .
H462 H -0.011581 0.314945 0.736603 0.089 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -7 1 0.0411
0 -3 10 0.0734
5 -1 -10 0.0564
-4 6 -8 0.0454
-8 5 6 0.0344
-2 3 -10 0.0488
5 6 7 0.0409
4 12 -2 0.0415
3 -12 2 0.0441
-2 12 4 0.0466
-9 2 5 0.0295
9 -3 0 0.0358
7 1 -9 0.0578
-9 -5 3 0.0276
9 4 -1 0.0382
9 2 2 0.0357
-5 -11 1 0.0309
2 -12 -3 0.0546
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
Cl2 Re1 Cl1 89.13(4) . . ?
O1 Re1 Cl1 171.73(10) . . ?
O1 Re1 Cl2 90.67(10) . . ?
O1 Re1 O3 87.34(14) . . ?
O1 Re1 N1 92.10(14) . . ?
O2 Re1 Cl1 89.52(12) . . ?
O2 Re1 Cl2 98.42(11) . . ?
O2 Re1 O1 98.68(15) . . ?
O2 Re1 O3 169.13(14) . . ?
O2 Re1 N1 89.90(15) . . ?
O3 Re1 Cl1 84.40(10) . . ?
O3 Re1 Cl2 90.50(9) . . ?
O3 Re1 N1 80.80(14) . . ?
N1 Re1 Cl1 86.86(11) . . ?
N1 Re1 Cl2 170.73(11) . . ?
Cl3 Re2 Cl4 171.38(5) . . ?
O1 Re2 Cl3 93.45(10) . . ?
O1 Re2 Cl4 92.29(10) . . ?
O1 Re2 O6 89.26(14) . . ?
O1 Re2 N2 170.49(14) . . ?
O5 Re2 Cl3 94.14(12) . . ?
O5 Re2 Cl4 91.18(12) . . ?
O5 Re2 O1 100.07(16) . . ?
O5 Re2 O6 170.21(16) . . ?
O5 Re2 N2 89.22(16) . . ?
O6 Re2 Cl3 88.17(10) . . ?
O6 Re2 Cl4 85.47(10) . . ?
O6 Re2 N2 81.36(14) . . ?
N2 Re2 Cl3 87.82(11) . . ?
N2 Re2 Cl4 85.48(11) . . ?
Re2 O1 Re1 157.91(19) . . ?
C1 O3 Re1 141.3(3) . . ?
C7 O4 C8 105.9(4) . . ?
C21 O6 Re2 141.5(3) . . ?
C27 O7 C28 106.8(4) . . ?
C7 N1 Re1 126.8(3) . . ?
C7 N1 C9 107.2(4) . . ?
C9 N1 Re1 125.5(3) . . ?
C27 N2 Re2 126.0(3) . . ?
C27 N2 C29 107.9(4) . . ?
C29 N2 Re2 125.6(3) . . ?
O3 C1 C2 120.6(4) . . ?
O3 C1 C6 118.2(4) . . ?
C6 C1 C2 121.2(4) . . ?
C1 C2 C10 121.7(4) . . ?
C3 C2 C1 116.0(4) . . ?
C3 C2 C10 122.3(4) . . ?
C2 C3 H3 117.9 . . ?
C2 C3 C4 124.2(5) . . ?
C4 C3 H3 117.9 . . ?
C3 C4 C14 119.2(5) . . ?
C5 C4 C3 118.0(5) . . ?
C5 C4 C14 122.9(5) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(5) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.3(4) . . ?
C1 C6 C7 119.6(4) . . ?
C5 C6 C7 120.0(4) . . ?
O4 C7 C6 115.8(4) . . ?
N1 C7 O4 115.2(4) . . ?
N1 C7 C6 129.1(4) . . ?
O4 C8 H81 110.9 . . ?
O4 C8 H82 110.9 . . ?
O4 C8 C9 104.4(4) . . ?
H81 C8 H82 108.9 . . ?
C9 C8 H81 110.9 . . ?
C9 C8 H82 110.9 . . ?
C8 C9 N1 99.7(3) . . ?
C8 C9 C19 111.8(4) . . ?
C18 C9 N1 114.4(4) . . ?
C18 C9 C8 110.2(4) . . ?
C18 C9 C19 112.4(4) . . ?
C19 C9 N1 107.8(4) . . ?
C2 C10 C11 111.0(4) . . ?
C2 C10 C12 110.9(4) . . ?
C12 C10 C11 107.7(4) . . ?
C13 C10 C2 109.2(4) . . ?
C13 C10 C11 107.9(4) . . ?
C13 C10 C12 110.0(4) . . ?
C10 C11 H111 109.5 . . ?
C10 C11 H112 109.5 . . ?
C10 C11 H113 109.5 . . ?
H111 C11 H112 109.5 . . ?
H111 C11 H113 109.5 . . ?
H112 C11 H113 109.5 . . ?
C10 C12 H121 109.5 . . ?
C10 C12 H122 109.5 . . ?
C10 C12 H123 109.5 . . ?
H121 C12 H122 109.5 . . ?
H121 C12 H123 109.5 . . ?
H122 C12 H123 109.5 . . ?
C10 C13 H131 109.5 . . ?
C10 C13 H132 109.5 . . ?
C10 C13 H133 109.5 . . ?
H131 C13 H132 109.5 . . ?
H131 C13 H133 109.5 . . ?
H132 C13 H133 109.5 . . ?
C15 C14 C4 108.4(5) . . ?
C16 C14 C4 110.2(4) . . ?
C16 C14 C15 108.8(5) . . ?
C17 C14 C4 112.2(5) . . ?
C17 C14 C15 108.8(5) . . ?
C17 C14 C16 108.4(5) . . ?
C14 C15 H151 109.5 . . ?
C14 C15 H152 109.5 . . ?
C14 C15 H153 109.5 . . ?
H151 C15 H152 109.5 . . ?
H151 C15 H153 109.5 . . ?
H152 C15 H153 109.5 . . ?
C14 C16 H161 109.5 . . ?
C14 C16 H162 109.5 . . ?
C14 C16 H163 109.5 . . ?
H161 C16 H162 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?
C14 C17 H171 109.5 . . ?
C14 C17 H172 109.5 . . ?
C14 C17 H173 109.5 . . ?
H171 C17 H172 109.5 . . ?
H171 C17 H173 109.5 . . ?
H172 C17 H173 109.5 . . ?
C9 C18 H181 109.5 . . ?
C9 C18 H182 109.5 . . ?
C9 C18 H183 109.5 . . ?
H181 C18 H182 109.5 . . ?
H181 C18 H183 109.5 . . ?
H182 C18 H183 109.5 . . ?
C9 C19 H191 109.5 . . ?
C9 C19 H192 109.5 . . ?
C9 C19 H193 109.5 . . ?
H191 C19 H192 109.5 . . ?
H191 C19 H193 109.5 . . ?
H192 C19 H193 109.5 . . ?
O6 C21 C22 120.0(4) . . ?
O6 C21 C26 118.4(4) . . ?
C26 C21 C22 121.5(4) . . ?
C21 C22 C30 121.7(5) . . ?
C23 C22 C21 115.8(4) . . ?
C23 C22 C30 122.5(4) . . ?
C22 C23 H23 117.8 . . ?
C22 C23 C24 124.4(5) . . ?
C24 C23 H23 117.8 . . ?
C23 C24 C34 121.0(5) . . ?
C25 C24 C23 117.5(5) . . ?
C25 C24 C34 121.5(5) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C27 120.0(4) . . ?
C25 C26 C21 119.7(4) . . ?
C25 C26 C27 120.2(4) . . ?
O7 C27 C26 114.7(4) . . ?
N2 C27 O7 116.0(4) . . ?
N2 C27 C26 129.3(4) . . ?
O7 C28 H281 110.8 . . ?
O7 C28 H282 110.8 . . ?
O7 C28 C29 104.8(4) . . ?
H281 C28 H282 108.9 . . ?
C29 C28 H281 110.8 . . ?
C29 C28 H282 110.8 . . ?
N2 C29 C28 99.9(4) . . ?
N2 C29 C38 112.7(4) . . ?
N2 C29 C39 109.0(4) . . ?
C38 C29 C28 109.8(4) . . ?
C38 C29 C39 112.9(5) . . ?
C39 C29 C28 111.8(5) . . ?
C22 C30 C32 109.2(5) . . ?
C22 C30 C33 110.4(4) . . ?
C31 C30 C22 110.9(5) . . ?
C31 C30 C32 109.6(5) . . ?
C31 C30 C33 107.0(5) . . ?
C33 C30 C32 109.7(5) . . ?
C30 C31 H311 109.5 . . ?
C30 C31 H312 109.5 . . ?
C30 C31 H313 109.5 . . ?
H311 C31 H312 109.5 . . ?
H311 C31 H313 109.5 . . ?
H312 C31 H313 109.5 . . ?
C30 C32 H321 109.5 . . ?
C30 C32 H322 109.5 . . ?
C30 C32 H323 109.5 . . ?
H321 C32 H322 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C30 C33 H331 109.5 . . ?
C30 C33 H332 109.5 . . ?
C30 C33 H333 109.5 . . ?
H331 C33 H332 109.5 . . ?
H331 C33 H333 109.5 . . ?
H332 C33 H333 109.5 . . ?
C24 C34 C37 105.9(5) . . ?
C24 C34 C55 108.4(8) . . ?
C24 C34 C57 116.3(9) . . ?
C35 C34 C24 108.1(6) . . ?
C35 C34 C36 113.3(8) . . ?
C35 C34 C37 111.7(6) . . ?
C36 C34 C24 111.1(6) . . ?
C36 C34 C37 106.4(8) . . ?
C55 C34 C57 101.9(16) . . ?
C56 C34 C24 113.7(11) . . ?
C56 C34 C55 107.9(14) . . ?
C56 C34 C57 107.7(15) . . ?
C34 C35 H351 109.5 . . ?
C34 C35 H352 109.5 . . ?
C34 C35 H353 109.5 . . ?
H351 C35 H352 109.5 . . ?
H351 C35 H353 109.5 . . ?
H352 C35 H353 109.5 . . ?
C34 C36 H361 109.5 . . ?
C34 C36 H362 109.5 . . ?
C34 C36 H363 109.5 . . ?
H361 C36 H362 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C34 C37 H371 109.5 . . ?
C34 C37 H372 109.5 . . ?
C34 C37 H373 109.5 . . ?
H371 C37 H372 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C34 C55 H551 109.5 . . ?
C34 C55 H552 109.5 . . ?
C34 C55 H553 109.5 . . ?
H551 C55 H552 109.5 . . ?
H551 C55 H553 109.5 . . ?
H552 C55 H553 109.5 . . ?
C34 C56 H561 109.5 . . ?
C34 C56 H562 109.5 . . ?
C34 C56 H563 109.5 . . ?
H561 C56 H562 109.5 . . ?
H561 C56 H563 109.5 . . ?
H562 C56 H563 109.5 . . ?
C34 C57 H571 109.5 . . ?
C34 C57 H572 109.5 . . ?
C34 C57 H573 109.5 . . ?
H571 C57 H572 109.5 . . ?
H571 C57 H573 109.5 . . ?
H572 C57 H573 109.5 . . ?
C29 C38 H381 109.5 . . ?
C29 C38 H382 109.5 . . ?
C29 C38 H383 109.5 . . ?
H381 C38 H382 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
C29 C39 H391 109.5 . . ?
C29 C39 H392 109.5 . . ?
C29 C39 H393 109.5 . . ?
H391 C39 H392 109.5 . . ?
H391 C39 H393 109.5 . . ?
H392 C39 H393 109.5 . . ?
H411 C41 H412 107.0 . . ?
C42 C41 H411 107.5 . . ?
C42 C41 H412 107.5 . . ?
C46 C41 H411 107.5 . . ?
C46 C41 H412 107.5 . . ?
C46 C41 C42 119.2(7) . . ?
C41 C42 H421 109.7 . . ?
C41 C42 H422 109.7 . . ?
C41 C42 C43 109.9(6) . . ?
H421 C42 H422 108.2 . . ?
C43 C42 H421 109.7 . . ?
C43 C42 H422 109.7 . . ?
C42 C43 H431 109.0 . . ?
C42 C43 H432 109.0 . . ?
C42 C43 C44 112.9(6) . . ?
H431 C43 H432 107.8 . . ?
C44 C43 H431 109.0 . . ?
C44 C43 H432 109.0 . . ?
C43 C44 H441 111.0 . . ?
C43 C44 H442 111.0 . . ?
H441 C44 H442 109.0 . . ?
C45 C44 C43 103.8(5) . . ?
C45 C44 H441 111.0 . . ?
C45 C44 H442 111.0 . . ?
C44 C45 H451 108.4 . . ?
C44 C45 H452 108.4 . . ?
H451 C45 H452 107.5 . . ?
C46 C45 C44 115.3(6) . . ?
C46 C45 H451 108.4 . . ?
C46 C45 H452 108.4 . . ?
C41 C46 C45 113.8(6) . . ?
C41 C46 H461 108.8 . . ?
C41 C46 H462 108.8 . . ?
C45 C46 H461 108.8 . . ?
C45 C46 H462 108.8 . . ?
H461 C46 H462 107.7 . . ?
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 Cl1 2.3828(11) . ?
Re1 Cl2 2.3192(10) . ?
Re1 O1 1.869(3) . ?
Re1 O2 1.684(3) . ?
Re1 O3 1.933(3) . ?
Re1 N1 2.113(4) . ?
Re2 Cl3 2.3445(12) . ?
Re2 Cl4 2.3793(11) . ?
Re2 O1 1.845(3) . ?
Re2 O5 1.688(3) . ?
Re2 O6 1.922(3) . ?
Re2 N2 2.143(4) . ?
O3 C1 1.329(5) . ?
O4 C7 1.348(5) . ?
O4 C8 1.449(6) . ?
O6 C21 1.334(6) . ?
O7 C27 1.334(6) . ?
O7 C28 1.438(6) . ?
N1 C7 1.307(6) . ?
N1 C9 1.525(6) . ?
N2 C27 1.298(6) . ?
N2 C29 1.507(6) . ?
C1 C2 1.415(6) . ?
C1 C6 1.393(7) . ?
C2 C3 1.392(7) . ?
C2 C10 1.536(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(7) . ?
C4 C5 1.381(7) . ?
C4 C14 1.543(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(7) . ?
C6 C7 1.452(7) . ?
C8 H81 0.9900 . ?
C8 H82 0.9900 . ?
C8 C9 1.521(6) . ?
C9 C18 1.516(7) . ?
C9 C19 1.523(7) . ?
C10 C11 1.536(7) . ?
C10 C12 1.536(7) . ?
C10 C13 1.532(7) . ?
C11 H111 0.9800 . ?
C11 H112 0.9800 . ?
C11 H113 0.9800 . ?
C12 H121 0.9800 . ?
C12 H122 0.9800 . ?
C12 H123 0.9800 . ?
C13 H131 0.9800 . ?
C13 H132 0.9800 . ?
C13 H133 0.9800 . ?
C14 C15 1.542(9) . ?
C14 C16 1.527(8) . ?
C14 C17 1.522(8) . ?
C15 H151 0.9800 . ?
C15 H152 0.9800 . ?
C15 H153 0.9800 . ?
C16 H161 0.9800 . ?
C16 H162 0.9800 . ?
C16 H163 0.9800 . ?
C17 H171 0.9800 . ?
C17 H172 0.9800 . ?
C17 H173 0.9800 . ?
C18 H181 0.9800 . ?
C18 H182 0.9800 . ?
C18 H183 0.9800 . ?
C19 H191 0.9800 . ?
C19 H192 0.9800 . ?
C19 H193 0.9800 . ?
C21 C22 1.413(7) . ?
C21 C26 1.403(7) . ?
C22 C23 1.390(7) . ?
C22 C30 1.535(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.404(7) . ?
C24 C25 1.388(7) . ?
C24 C34 1.525(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(7) . ?
C26 C27 1.451(6) . ?
C28 H281 0.9900 . ?
C28 H282 0.9900 . ?
C28 C29 1.543(7) . ?
C29 C38 1.523(8) . ?
C29 C39 1.523(7) . ?
C30 C31 1.531(8) . ?
C30 C32 1.537(8) . ?
C30 C33 1.536(8) . ?
C31 H311 0.9800 . ?
C31 H312 0.9800 . ?
C31 H313 0.9800 . ?
C32 H321 0.9800 . ?
C32 H322 0.9800 . ?
C32 H323 0.9800 . ?
C33 H331 0.9800 . ?
C33 H332 0.9800 . ?
C33 H333 0.9800 . ?
C34 C35 1.499(11) . ?
C34 C36 1.512(10) . ?
C34 C37 1.565(10) . ?
C34 C55 1.552(17) . ?
C34 C56 1.500(17) . ?
C34 C57 1.557(16) . ?
C35 H351 0.9800 . ?
C35 H352 0.9800 . ?
C35 H353 0.9800 . ?
C36 H361 0.9800 . ?
C36 H362 0.9800 . ?
C36 H363 0.9800 . ?
C37 H371 0.9800 . ?
C37 H372 0.9800 . ?
C37 H373 0.9800 . ?
C55 H551 0.9800 . ?
C55 H552 0.9800 . ?
C55 H553 0.9800 . ?
C56 H561 0.9800 . ?
C56 H562 0.9800 . ?
C56 H563 0.9800 . ?
C57 H571 0.9800 . ?
C57 H572 0.9800 . ?
C57 H573 0.9800 . ?
C38 H381 0.9800 . ?
C38 H382 0.9800 . ?
C38 H383 0.9800 . ?
C39 H391 0.9800 . ?
C39 H392 0.9800 . ?
C39 H393 0.9800 . ?
C41 H411 0.9900 . ?
C41 H412 0.9900 . ?
C41 C42 1.522(8) . ?
C41 C46 1.380(9) . ?
C42 H421 0.9900 . ?
C42 H422 0.9900 . ?
C42 C43 1.523(8) . ?
C43 H431 0.9900 . ?
C43 H432 0.9900 . ?
C43 C44 1.609(8) . ?
C44 H441 0.9900 . ?
C44 H442 0.9900 . ?
C44 C45 1.531(7) . ?
C45 H451 0.9900 . ?
C45 H452 0.9900 . ?
C45 C46 1.489(9) . ?
C46 H461 0.9900 . ?
C46 H462 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 O3 C1 C2 157.0(4) . . . . ?
Re1 O3 C1 C6 -23.9(7) . . . . ?
Re1 N1 C7 O4 -178.4(3) . . . . ?
Re1 N1 C7 C6 0.3(7) . . . . ?
Re1 N1 C9 C8 -167.2(3) . . . . ?
Re1 N1 C9 C18 -49.8(5) . . . . ?
Re1 N1 C9 C19 76.0(4) . . . . ?
Re2 O6 C21 C22 -161.9(4) . . . . ?
Re2 O6 C21 C26 19.8(7) . . . . ?
Re2 N2 C27 O7 179.0(3) . . . . ?
Re2 N2 C27 C26 -0.8(7) . . . . ?
Re2 N2 C29 C28 170.8(3) . . . . ?
Re2 N2 C29 C38 54.3(5) . . . . ?
Re2 N2 C29 C39 -71.8(5) . . . . ?
Cl2 Re1 O1 Re2 -92.4(5) . . . . ?
Cl3 Re2 O1 Re1 85.4(5) . . . . ?
Cl4 Re2 O1 Re1 -101.0(5) . . . . ?
O2 Re1 O1 Re2 168.9(5) . . . . ?
O3 Re1 O1 Re2 -2.0(5) . . . . ?
O3 C1 C2 C3 178.2(4) . . . . ?
O3 C1 C2 C10 -3.0(7) . . . . ?
O3 C1 C6 C5 -178.3(4) . . . . ?
O3 C1 C6 C7 0.4(7) . . . . ?
O4 C8 C9 N1 -26.5(5) . . . . ?
O4 C8 C9 C18 -147.1(4) . . . . ?
O4 C8 C9 C19 87.1(5) . . . . ?
O5 Re2 O1 Re1 -9.4(5) . . . . ?
O6 Re2 O1 Re1 173.6(5) . . . . ?
O6 C21 C22 C23 178.7(5) . . . . ?
O6 C21 C22 C30 -2.2(7) . . . . ?
O6 C21 C26 C25 179.3(4) . . . . ?
O6 C21 C26 C27 1.5(7) . . . . ?
O7 C28 C29 N2 20.5(5) . . . . ?
O7 C28 C29 C38 139.2(4) . . . . ?
O7 C28 C29 C39 -94.7(5) . . . . ?
N1 Re1 O1 Re2 78.7(5) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C1 C2 C10 C11 177.4(4) . . . . ?
C1 C2 C10 C12 57.7(6) . . . . ?
C1 C2 C10 C13 -63.8(6) . . . . ?
C1 C6 C7 O4 -172.8(4) . . . . ?
C1 C6 C7 N1 8.6(8) . . . . ?
C2 C1 C6 C5 0.9(7) . . . . ?
C2 C1 C6 C7 179.6(4) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C2 C3 C4 C14 -179.7(5) . . . . ?
C3 C2 C10 C11 -3.9(6) . . . . ?
C3 C2 C10 C12 -123.6(5) . . . . ?
C3 C2 C10 C13 115.0(5) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C3 C4 C14 C15 60.8(6) . . . . ?
C3 C4 C14 C16 -58.1(7) . . . . ?
C3 C4 C14 C17 -179.0(5) . . . . ?
C4 C5 C6 C1 -0.5(8) . . . . ?
C4 C5 C6 C7 -179.2(5) . . . . ?
C5 C4 C14 C15 -118.6(6) . . . . ?
C5 C4 C14 C16 122.5(6) . . . . ?
C5 C4 C14 C17 1.6(8) . . . . ?
C5 C6 C7 O4 5.9(7) . . . . ?
C5 C6 C7 N1 -172.7(5) . . . . ?
C6 C1 C2 C3 -0.9(7) . . . . ?
C6 C1 C2 C10 178.0(4) . . . . ?
C7 O4 C8 C9 24.7(5) . . . . ?
C7 N1 C9 C8 20.3(5) . . . . ?
C7 N1 C9 C18 137.8(4) . . . . ?
C7 N1 C9 C19 -96.4(4) . . . . ?
C8 O4 C7 N1 -12.2(6) . . . . ?
C8 O4 C7 C6 169.0(4) . . . . ?
C9 N1 C7 O4 -6.1(5) . . . . ?
C9 N1 C7 C6 172.6(5) . . . . ?
C10 C2 C3 C4 -178.2(5) . . . . ?
C14 C4 C5 C6 179.6(5) . . . . ?
C21 C22 C23 C24 3.2(8) . . . . ?
C21 C22 C30 C31 172.5(6) . . . . ?
C21 C22 C30 C32 -66.5(7) . . . . ?
C21 C22 C30 C33 54.1(7) . . . . ?
C21 C26 C27 O7 171.6(4) . . . . ?
C21 C26 C27 N2 -8.6(8) . . . . ?
C22 C21 C26 C25 1.0(7) . . . . ?
C22 C21 C26 C27 -176.7(4) . . . . ?
C22 C23 C24 C25 -1.2(9) . . . . ?
C22 C23 C24 C34 178.7(5) . . . . ?
C23 C22 C30 C31 -8.4(8) . . . . ?
C23 C22 C30 C32 112.5(6) . . . . ?
C23 C22 C30 C33 -126.9(5) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
C23 C24 C34 C35 64.5(8) . . . . ?
C23 C24 C34 C36 -170.5(9) . . . . ?
C23 C24 C34 C37 -55.4(7) . . . . ?
C23 C24 C34 C55 100.5(13) . . . . ?
C23 C24 C34 C56 -139.5(14) . . . . ?
C23 C24 C34 C57 -13.5(18) . . . . ?
C24 C25 C26 C21 1.2(8) . . . . ?
C24 C25 C26 C27 179.0(5) . . . . ?
C25 C24 C34 C35 -115.5(7) . . . . ?
C25 C24 C34 C36 9.4(11) . . . . ?
C25 C24 C34 C37 124.5(6) . . . . ?
C25 C24 C34 C55 -79.6(13) . . . . ?
C25 C24 C34 C56 40.4(15) . . . . ?
C25 C24 C34 C57 166.4(17) . . . . ?
C25 C26 C27 O7 -6.2(6) . . . . ?
C25 C26 C27 N2 173.6(5) . . . . ?
C26 C21 C22 C23 -3.1(7) . . . . ?
C26 C21 C22 C30 176.0(5) . . . . ?
C27 O7 C28 C29 -18.3(5) . . . . ?
C27 N2 C29 C28 -16.5(5) . . . . ?
C27 N2 C29 C38 -132.9(5) . . . . ?
C27 N2 C29 C39 100.9(5) . . . . ?
C28 O7 C27 N2 8.2(6) . . . . ?
C28 O7 C27 C26 -172.0(4) . . . . ?
C29 N2 C27 O7 6.2(6) . . . . ?
C29 N2 C27 C26 -173.6(5) . . . . ?
C30 C22 C23 C24 -175.9(5) . . . . ?
C34 C24 C25 C26 179.0(5) . . . . ?
C41 C42 C43 C44 51.1(9) . . . . ?
C42 C41 C46 C45 45.1(11) . . . . ?
C42 C43 C44 C45 -56.7(8) . . . . ?
C43 C44 C45 C46 56.4(9) . . . . ?
C44 C45 C46 C41 -53.0(11) . . . . ?
C46 C41 C42 C43 -45.3(11) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.7680 -7.0385 1.3010 -0.1939 -0.8039 0.5623
-0.0264 -3.2630 10.2099 0.0407 0.1858 0.9817
4.6576 -0.6965 -10.1702 -0.1592 -0.6782 -0.7174
-3.7166 5.6923 -7.8469 0.0644 0.2551 -0.9648
-8.1133 5.0504 5.7917 0.2305 0.9678 0.1013
-2.1709 2.9285 -9.5723 -0.1234 0.0257 -0.9920
4.8822 6.4325 6.5247 0.7972 -0.1881 0.5737
3.9954 11.7191 -2.0992 0.9101 -0.2185 -0.3522
2.5039 -12.0017 2.4319 -0.6964 -0.3769 0.6107
-1.9354 11.7395 4.3414 0.8781 0.4784 0.0112
-9.3090 1.6425 4.7270 -0.0799 0.9953 0.0553
9.3115 -3.4174 -0.3044 0.0725 -0.9222 0.3799
6.7031 1.0393 -8.9436 0.0668 -0.8085 -0.5847
-9.0641 -4.6512 2.8262 -0.5667 0.8217 0.0597
9.2975 3.8934 -1.2271 0.5639 -0.8187 0.1086
8.9669 2.0532 2.0587 0.5100 -0.7426 0.4340
-5.3289 -10.8619 0.8589 -0.9287 0.3268 0.1753
2.1252 -12.2040 -3.1416 -0.8723 -0.4757 0.1129
