#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303830.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_4303830
loop_
_publ_author_name
'Albert Schröckeneder'
'Pedro Traar'
'Georg Raber'
'Judith Baumgartner'
'Ferdinand Belaj'
'Nadia C. Mösch-Zanetti'
_publ_contact_author_address
; Institute of Chemistry,
  Karl-Franzens University Graz,
  Schubertstr. 1,
  A-8010 Graz,
  Austria
;
_publ_contact_author_email       ferdinand.belaj@uni-graz.at
_publ_contact_author_fax         43(316)3809835
_publ_contact_author_name        'Ferdinand Belaj'
_publ_contact_author_phone       43(316)3805288
_publ_section_title
;
Oxorhenium(V) Complexes with Ketiminato Ligands: Coordination Chemistry and
Epoxidation of Cyclooctene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11608
_journal_page_last               11614
_journal_paper_doi               10.1021/ic901455g
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C24 H28 Cl N2 O3 Re'
_chemical_formula_sum            'C24 H28 Cl N2 O3 Re'
_chemical_formula_weight         614.13
_chemical_name_systematic
' chlorooxo-bis[4-(2-methyl-phenylimino)-2-pentanonato-N,O]rhenium(V)'
_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           'manual edited SHELXL-97 .cif file'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.766(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4488(17)
_cell_length_b                   32.097(4)
_cell_length_c                   13.942(3)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      18.95
_cell_measurement_theta_min      14.21
_cell_volume                     4758.0(15)
_computing_cell_refinement       'local software'
_computing_data_collection       'local software'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Stoe
_diffrn_measurement_method       'ω 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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            15895
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.247
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Parkin, S., Moezzi, B. and Hope H. (1995) J. Appl. Cryst. 28, 53-56'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.057
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         13862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0434
_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)+(0.0351P)²+4.7451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                11481
_reflns_number_total             13862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901455g_si_001_2.cif
_cod_data_source_block           cis-N,N-3
_cod_original_cell_volume        4758.0(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4303830
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 0.803792(18) 0.664849(6) 0.774663(15) 0.01299(5) Uani 1 1 d . . .
Cl1 Cl 0.60323(10) 0.67738(3) 0.63473(8) 0.01037(19) Uani 1 1 d . . .
O1 O 0.8761(3) 0.63984(11) 0.7056(3) 0.0190(7) Uani 1 1 d . . .
C11 C 0.8982(5) 0.79501(16) 0.8054(5) 0.0222(11) Uani 1 1 d . . .
H111 H 0.9190 0.8001 0.7443 0.058(15) Uiso 1 1 calc R . .
H112 H 0.9554 0.8109 0.8639 0.058(15) Uiso 1 1 calc R . .
H113 H 0.8114 0.8038 0.7913 0.058(15) Uiso 1 1 calc R . .
C12 C 0.9117(5) 0.74882(16) 0.8313(4) 0.0159(9) Uani 1 1 d . . .
O12 O 0.8415(3) 0.72553(11) 0.7544(3) 0.0173(7) Uani 1 1 d . . .
C13 C 0.9912(5) 0.73647(15) 0.9272(4) 0.0179(10) Uani 1 1 d . . .
H13 H 1.0237 0.7577 0.9775 0.034(14) Uiso 1 1 calc R . .
C14 C 1.0302(5) 0.69506(16) 0.9591(4) 0.0179(10) Uani 1 1 d . . .
N14 N 0.9753(4) 0.66164(13) 0.9048(3) 0.0140(8) Uani 1 1 d . . .
C15 C 1.1407(5) 0.68972(17) 1.0602(4) 0.0208(11) Uani 1 1 d . . .
H151 H 1.1200 0.6688 1.1026 0.031(11) Uiso 1 1 calc R . .
H152 H 1.1591 0.7163 1.0972 0.031(11) Uiso 1 1 calc R . .
H153 H 1.2145 0.6806 1.0463 0.031(11) Uiso 1 1 calc R . .
C21 C 1.0391(5) 0.62206(15) 0.9332(4) 0.0164(10) Uani 1 1 d . . .
C22 C 1.1228(5) 0.61001(17) 0.8854(4) 0.0194(10) Uani 1 1 d . . .
C23 C 1.1752(5) 0.57002(19) 0.9095(5) 0.0263(12) Uani 1 1 d . . .
H23 H 1.2313 0.5607 0.8781 0.020(8) Uiso 1 1 calc R . .
C24 C 1.1487(6) 0.54369(18) 0.9769(5) 0.0258(12) Uani 1 1 d . . .
H24 H 1.1845 0.5166 0.9899 0.020(8) Uiso 1 1 calc R . .
C25 C 1.0696(5) 0.55704(17) 1.0254(4) 0.0228(11) Uani 1 1 d . . .
H25 H 1.0531 0.5394 1.0736 0.020(8) Uiso 1 1 calc R . .
C26 C 1.0143(5) 0.59631(16) 1.0036(4) 0.0180(10) Uani 1 1 d . . .
H26 H 0.9598 0.6055 1.0367 0.020(8) Uiso 1 1 calc R . .
C27 C 1.1595(5) 0.63805(19) 0.8159(5) 0.0247(12) Uani 1 1 d . . .
H271 H 1.1414 0.6670 0.8278 0.041(19) Uiso 0.50 1 calc PR . .
H272 H 1.1116 0.6306 0.7437 0.041(19) Uiso 0.50 1 calc PR . .
H273 H 1.2496 0.6350 0.8304 0.041(19) Uiso 0.50 1 calc PR . .
H274 H 1.1937 0.6214 0.7735 0.041(19) Uiso 0.50 1 calc PR . .
H275 H 1.2235 0.6578 0.8576 0.041(19) Uiso 0.50 1 calc PR . .
H276 H 1.0854 0.6534 0.7709 0.041(19) Uiso 0.50 1 calc PR . .
C31 C 0.7350(6) 0.70853(17) 1.0377(4) 0.0224(11) Uani 1 1 d . . .
H311 H 0.8089 0.7262 1.0495 0.016(9) Uiso 1 1 calc R . .
H312 H 0.7411 0.6953 1.1028 0.016(9) Uiso 1 1 calc R . .
H313 H 0.6587 0.7257 1.0116 0.016(9) Uiso 1 1 calc R . .
C32 C 0.7292(5) 0.67582(16) 0.9606(4) 0.0166(10) Uani 1 1 d . . .
O32 O 0.7388(3) 0.69034(11) 0.8753(3) 0.0158(7) Uani 1 1 d . . .
C33 C 0.7149(5) 0.63470(16) 0.9747(4) 0.0169(10) Uani 1 1 d . . .
H33 H 0.7103 0.6262 1.0385 0.034(14) Uiso 1 1 calc R . .
C34 C 0.7062(5) 0.60297(16) 0.8996(4) 0.0170(10) Uani 1 1 d . . .
N34 N 0.7321(4) 0.60915(12) 0.8161(3) 0.0138(8) Uani 1 1 d . . .
C35 C 0.6646(6) 0.56107(16) 0.9236(4) 0.0222(11) Uani 1 1 d . . .
H351 H 0.6840 0.5397 0.8816 0.059(15) Uiso 1 1 calc R . .
H352 H 0.5738 0.5615 0.9078 0.059(15) Uiso 1 1 calc R . .
H353 H 0.7090 0.5547 0.9969 0.059(15) Uiso 1 1 calc R . .
C41 C 0.7147(5) 0.57412(15) 0.7453(4) 0.0167(10) Uani 1 1 d . . .
C42 C 0.5948(5) 0.56184(17) 0.6806(4) 0.0207(11) Uani 1 1 d . . .
C43 C 0.5857(6) 0.52711(19) 0.6176(5) 0.0262(12) Uani 1 1 d . . .
H43 H 0.5050 0.5180 0.5725 0.025(8) Uiso 1 1 calc R . .
C44 C 0.6907(6) 0.50570(18) 0.6192(5) 0.0258(12) Uani 1 1 d . . .
H44 H 0.6814 0.4828 0.5738 0.025(8) Uiso 1 1 calc R . .
C45 C 0.8107(6) 0.51726(17) 0.6866(5) 0.0239(12) Uani 1 1 d . . .
H45 H 0.8827 0.5018 0.6894 0.025(8) Uiso 1 1 calc R . .
C46 C 0.8223(5) 0.55166(16) 0.7490(4) 0.0192(10) Uani 1 1 d . . .
H46 H 0.9032 0.5603 0.7947 0.025(8) Uiso 1 1 calc R . .
C47 C 0.4775(5) 0.58259(19) 0.6800(5) 0.0266(12) Uani 1 1 d . . .
H471 H 0.4144 0.5827 0.6096 0.036(12) Uiso 1 1 calc R . .
H472 H 0.4967 0.6113 0.7046 0.036(12) Uiso 1 1 calc R . .
H473 H 0.4446 0.5673 0.7255 0.036(12) Uiso 1 1 calc R . .
Re2 Re 0.959047(18) 0.602022(6) 0.295471(15) 0.01342(5) Uani 1 1 d . . .
Cl2 Cl 0.88127(11) 0.54208(4) 0.18925(9) 0.0162(2) Uani 1 1 d . . .
O2 O 0.8972(3) 0.64068(11) 0.2105(3) 0.0190(7) Uani 1 1 d . . .
C61 C 1.3288(6) 0.58983(19) 0.2861(5) 0.0302(14) Uani 1 1 d . . .
H611 H 1.3074 0.5626 0.2523 0.057(15) Uiso 1 1 calc R . .
H612 H 1.4111 0.5882 0.3425 0.057(15) Uiso 1 1 calc R . .
H613 H 1.3318 0.6107 0.2356 0.057(15) Uiso 1 1 calc R . .
C62 C 1.2307(5) 0.60212(15) 0.3286(4) 0.0180(10) Uani 1 1 d . . .
O62 O 1.1167(3) 0.59107(12) 0.2672(3) 0.0201(8) Uani 1 1 d . . .
C63 C 1.2612(5) 0.62431(17) 0.4171(4) 0.0208(11) Uani 1 1 d . . .
H63 H 1.3469 0.6233 0.4625 0.020(11) Uiso 1 1 calc R . .
C64 C 1.1787(5) 0.64918(16) 0.4503(4) 0.0184(10) Uani 1 1 d . . .
N64 N 1.0555(4) 0.64837(13) 0.4056(3) 0.0155(8) Uani 1 1 d . . .
C65 C 1.2437(6) 0.67877(19) 0.5369(6) 0.0337(15) Uani 1 1 d . . .
H651 H 1.2739 0.7030 0.5100 0.057(15) Uiso 1 1 calc R . .
H652 H 1.3152 0.6647 0.5890 0.057(15) Uiso 1 1 calc R . .
H653 H 1.1845 0.6880 0.5684 0.057(15) Uiso 1 1 calc R . .
C71 C 0.9853(5) 0.68361(16) 0.4197(4) 0.0175(10) Uani 1 1 d . . .
C72 C 0.9750(5) 0.71919(17) 0.3590(4) 0.0209(11) Uani 1 1 d . . .
C73 C 0.8981(6) 0.75151(18) 0.3688(5) 0.0309(14) Uani 1 1 d . . .
H73 H 0.8882 0.7757 0.3272 0.028(9) Uiso 1 1 calc R . .
C74 C 0.8364(7) 0.7494(2) 0.4367(6) 0.0374(16) Uani 1 1 d . . .
H74 H 0.7830 0.7716 0.4400 0.028(9) Uiso 1 1 calc R . .
C75 C 0.8522(7) 0.71488(19) 0.5006(5) 0.0317(14) Uani 1 1 d . . .
H75 H 0.8125 0.7138 0.5494 0.028(9) Uiso 1 1 calc R . .
C76 C 0.9272(6) 0.68186(18) 0.4921(5) 0.0243(12) Uani 1 1 d . . .
H76 H 0.9388 0.6582 0.5354 0.028(9) Uiso 1 1 calc R . .
C77 C 1.0452(6) 0.72370(17) 0.2865(5) 0.0235(11) Uani 1 1 d . . .
H771 H 1.1347 0.7282 0.3267 0.047(13) Uiso 1 1 calc R . .
H772 H 1.0115 0.7476 0.2406 0.047(13) Uiso 1 1 calc R . .
H773 H 1.0346 0.6983 0.2451 0.047(13) Uiso 1 1 calc R . .
C81 C 1.1227(5) 0.54090(18) 0.5917(4) 0.0247(12) Uani 1 1 d . . .
H811 H 1.1356 0.5127 0.5704 0.045(13) Uiso 1 1 calc R . .
H812 H 1.0990 0.5393 0.6524 0.045(13) Uiso 1 1 calc R . .
H813 H 1.2006 0.5570 0.6091 0.045(13) Uiso 1 1 calc R . .
C82 C 1.0192(5) 0.56208(16) 0.5046(4) 0.0177(10) Uani 1 1 d . . .
O82 O 1.0361(3) 0.56368(11) 0.4170(3) 0.0164(7) Uani 1 1 d . . .
C83 C 0.9137(5) 0.57735(17) 0.5167(4) 0.0201(10) Uani 1 1 d . . .
H83 H 0.9136 0.5782 0.5848 0.020(11) Uiso 1 1 calc R . .
C84 C 0.8037(5) 0.59211(15) 0.4347(4) 0.0159(9) Uani 1 1 d . . .
N84 N 0.8027(4) 0.59986(13) 0.3415(3) 0.0152(8) Uani 1 1 d . . .
C85 C 0.6888(5) 0.59822(19) 0.4598(4) 0.0246(12) Uani 1 1 d . . .
H851 H 0.6393 0.6214 0.4189 0.032(11) Uiso 1 1 calc R . .
H852 H 0.7137 0.6045 0.5335 0.032(11) Uiso 1 1 calc R . .
H853 H 0.6380 0.5727 0.4434 0.032(11) Uiso 1 1 calc R . .
C91 C 0.6814(5) 0.60762(17) 0.2586(4) 0.0177(10) Uani 1 1 d . . .
C92 C 0.6020(5) 0.57459(17) 0.2107(4) 0.0208(11) Uani 1 1 d . . .
C93 C 0.4926(5) 0.5841(2) 0.1257(5) 0.0295(13) Uani 1 1 d . . .
H93 H 0.4375 0.5623 0.0906 0.028(9) Uiso 1 1 calc R . .
C94 C 0.4631(6) 0.6248(2) 0.0919(5) 0.0330(15) Uani 1 1 d . . .
H94 H 0.3896 0.6303 0.0329 0.028(9) Uiso 1 1 calc R . .
C95 C 0.5396(6) 0.6570(2) 0.1432(5) 0.0327(15) Uani 1 1 d . . .
H95 H 0.5178 0.6850 0.1213 0.028(9) Uiso 1 1 calc R . .
C96 C 0.6487(6) 0.64858(18) 0.2272(4) 0.0224(11) Uani 1 1 d . . .
H96 H 0.7014 0.6708 0.2634 0.028(9) Uiso 1 1 calc R . .
C97 C 0.6233(6) 0.5301(2) 0.2473(5) 0.0316(14) Uani 1 1 d . . .
H971 H 0.5470 0.5138 0.2119 0.035(17) Uiso 0.50 1 calc PR . .
H972 H 0.6434 0.5292 0.3220 0.035(17) Uiso 0.50 1 calc PR . .
H973 H 0.6933 0.5183 0.2318 0.035(17) Uiso 0.50 1 calc PR . .
H974 H 0.7088 0.5271 0.2985 0.035(17) Uiso 0.50 1 calc PR . .
H975 H 0.6124 0.5117 0.1885 0.035(17) Uiso 0.50 1 calc PR . .
H976 H 0.5625 0.5225 0.2786 0.035(17) 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'
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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Re1 O32 171.09(16) . . yes
O1 Re1 O12 101.64(17) . . ?
O32 Re1 O12 81.87(14) . . ?
O1 Re1 N14 88.35(17) . . ?
O32 Re1 N14 83.48(15) . . ?
O12 Re1 N14 89.35(15) . . ?
O1 Re1 N34 94.34(17) . . ?
O32 Re1 N34 82.61(15) . . ?
O12 Re1 N34 163.90(15) . . yes
N14 Re1 N34 93.11(16) . . ?
O1 Re1 Cl1 97.91(13) . . ?
O32 Re1 Cl1 90.51(11) . . ?
O12 Re1 Cl1 85.19(11) . . ?
N14 Re1 Cl1 172.40(11) . . yes
N34 Re1 Cl1 90.71(11) . . ?
C12 C11 H111 109.5 . . ?
C12 C11 H112 109.5 . . ?
H111 C11 H112 109.5 . . ?
C12 C11 H113 109.5 . . ?
H111 C11 H113 109.5 . . ?
H112 C11 H113 109.5 . . ?
O12 C12 C13 128.2(5) . . ?
O12 C12 C11 112.6(4) . . ?
C13 C12 C11 119.2(5) . . ?
C12 O12 Re1 122.0(3) . . ?
C12 C13 C14 126.6(5) . . ?
C12 C13 H13 116.7 . . ?
C14 C13 H13 116.7 . . ?
N14 C14 C13 123.3(5) . . ?
N14 C14 C15 119.6(5) . . ?
C13 C14 C15 117.1(5) . . ?
C14 N14 C21 117.9(4) . . ?
C14 N14 Re1 122.7(3) . . ?
C21 N14 Re1 119.3(3) . . ?
C14 C15 H151 109.5 . . ?
C14 C15 H152 109.5 . . ?
H151 C15 H152 109.5 . . ?
C14 C15 H153 109.5 . . ?
H151 C15 H153 109.5 . . ?
H152 C15 H153 109.5 . . ?
C26 C21 C22 121.6(5) . . ?
C26 C21 N14 120.0(5) . . ?
C22 C21 N14 118.4(5) . . ?
C23 C22 C21 116.2(5) . . ?
C23 C22 C27 120.6(5) . . ?
C21 C22 C27 123.1(5) . . ?
C24 C23 C22 122.8(5) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 119.8(5) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C22 C27 H271 109.5 . . ?
C22 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
C22 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C22 C27 H274 109.5 . . ?
H271 C27 H274 141.1 . . ?
H272 C27 H274 56.3 . . ?
H273 C27 H274 56.3 . . ?
C22 C27 H275 109.5 . . ?
H271 C27 H275 56.3 . . ?
H272 C27 H275 141.1 . . ?
H273 C27 H275 56.3 . . ?
H274 C27 H275 109.5 . . ?
C22 C27 H276 109.5 . . ?
H271 C27 H276 56.3 . . ?
H272 C27 H276 56.3 . . ?
H273 C27 H276 141.1 . . ?
H274 C27 H276 109.5 . . ?
H275 C27 H276 109.5 . . ?
C32 C31 H311 109.5 . . ?
C32 C31 H312 109.5 . . ?
H311 C31 H312 109.5 . . ?
C32 C31 H313 109.5 . . ?
H311 C31 H313 109.5 . . ?
H312 C31 H313 109.5 . . ?
O32 C32 C33 122.1(5) . . ?
O32 C32 C31 114.0(4) . . ?
C33 C32 C31 124.0(5) . . ?
C32 O32 Re1 131.9(3) . . ?
C32 C33 C34 124.3(5) . . ?
C32 C33 H33 117.8 . . ?
C34 C33 H33 117.8 . . ?
N34 C34 C33 124.0(5) . . ?
N34 C34 C35 121.6(5) . . ?
C33 C34 C35 114.4(5) . . ?
C34 N34 C41 117.5(4) . . ?
C34 N34 Re1 126.9(3) . . ?
C41 N34 Re1 115.6(3) . . ?
C34 C35 H351 109.5 . . ?
C34 C35 H352 109.5 . . ?
H351 C35 H352 109.5 . . ?
C34 C35 H353 109.5 . . ?
H351 C35 H353 109.5 . . ?
H352 C35 H353 109.5 . . ?
C42 C41 C46 121.1(5) . . ?
C42 C41 N34 120.8(5) . . ?
C46 C41 N34 118.0(5) . . ?
C41 C42 C43 117.3(5) . . ?
C41 C42 C47 123.0(5) . . ?
C43 C42 C47 119.6(5) . . ?
C44 C43 C42 121.7(5) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 120.9(6) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 118.5(6) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C45 C46 C41 120.5(5) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C42 C47 H471 109.5 . . ?
C42 C47 H472 109.5 . . ?
H471 C47 H472 109.5 . . ?
C42 C47 H473 109.5 . . ?
H471 C47 H473 109.5 . . ?
H472 C47 H473 109.5 . . ?
O2 Re2 O82 169.50(16) . . yes
O2 Re2 O62 99.47(17) . . ?
O82 Re2 O62 85.04(15) . . ?
O2 Re2 N84 93.18(17) . . ?
O82 Re2 N84 83.14(15) . . ?
O62 Re2 N84 166.78(16) . . yes
O2 Re2 N64 87.87(17) . . ?
O82 Re2 N64 82.63(15) . . ?
O62 Re2 N64 90.04(16) . . ?
N84 Re2 N64 94.30(16) . . ?
O2 Re2 Cl2 101.25(13) . . ?
O82 Re2 Cl2 88.61(11) . . ?
O62 Re2 Cl2 83.87(12) . . ?
N84 Re2 Cl2 89.93(12) . . ?
N64 Re2 Cl2 169.74(12) . . yes
C62 C61 H611 109.5 . . ?
C62 C61 H612 109.5 . . ?
H611 C61 H612 109.5 . . ?
C62 C61 H613 109.5 . . ?
H611 C61 H613 109.5 . . ?
H612 C61 H613 109.5 . . ?
O62 C62 C63 126.3(5) . . ?
O62 C62 C61 112.2(5) . . ?
C63 C62 C61 121.3(5) . . ?
C62 O62 Re2 124.7(3) . . ?
C62 C63 C64 127.4(5) . . ?
C62 C63 H63 116.3 . . ?
C64 C63 H63 116.3 . . ?
N64 C64 C63 123.7(5) . . ?
N64 C64 C65 121.2(5) . . ?
C63 C64 C65 115.0(5) . . ?
C64 N64 C71 118.3(4) . . ?
C64 N64 Re2 122.3(4) . . ?
C71 N64 Re2 118.7(3) . . ?
C64 C65 H651 109.5 . . ?
C64 C65 H652 109.5 . . ?
H651 C65 H652 109.5 . . ?
C64 C65 H653 109.5 . . ?
H651 C65 H653 109.5 . . ?
H652 C65 H653 109.5 . . ?
C72 C71 C76 120.8(5) . . ?
C72 C71 N64 119.0(5) . . ?
C76 C71 N64 120.2(5) . . ?
C73 C72 C71 117.5(5) . . ?
C73 C72 C77 120.2(5) . . ?
C71 C72 C77 122.3(5) . . ?
C74 C73 C72 122.2(6) . . ?
C74 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
C73 C74 C75 120.1(6) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C76 119.2(6) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 H75 120.4 . . ?
C75 C76 C71 120.1(5) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
C72 C77 H771 109.5 . . ?
C72 C77 H772 109.5 . . ?
H771 C77 H772 109.5 . . ?
C72 C77 H773 109.5 . . ?
H771 C77 H773 109.5 . . ?
H772 C77 H773 109.5 . . ?
C82 C81 H811 109.5 . . ?
C82 C81 H812 109.5 . . ?
H811 C81 H812 109.5 . . ?
C82 C81 H813 109.5 . . ?
H811 C81 H813 109.5 . . ?
H812 C81 H813 109.5 . . ?
O82 C82 C83 122.9(5) . . ?
O82 C82 C81 115.2(5) . . ?
C83 C82 C81 121.8(5) . . ?
C82 O82 Re2 129.8(3) . . ?
C82 C83 C84 125.1(5) . . ?
C82 C83 H83 117.5 . . ?
C84 C83 H83 117.5 . . ?
N84 C84 C83 122.2(5) . . ?
N84 C84 C85 121.3(5) . . ?
C83 C84 C85 116.5(5) . . ?
C84 N84 C91 118.0(4) . . ?
C84 N84 Re2 127.3(4) . . ?
C91 N84 Re2 114.7(3) . . ?
C84 C85 H851 109.5 . . ?
C84 C85 H852 109.5 . . ?
H851 C85 H852 109.5 . . ?
C84 C85 H853 109.5 . . ?
H851 C85 H853 109.5 . . ?
H852 C85 H853 109.5 . . ?
C96 C91 C92 121.0(5) . . ?
C96 C91 N84 118.4(5) . . ?
C92 C91 N84 120.6(5) . . ?
C91 C92 C93 117.2(5) . . ?
C91 C92 C97 124.3(5) . . ?
C93 C92 C97 118.4(5) . . ?
C94 C93 C92 121.5(6) . . ?
C94 C93 H93 119.2 . . ?
C92 C93 H93 119.2 . . ?
C95 C94 C93 120.3(6) . . ?
C95 C94 H94 119.9 . . ?
C93 C94 H94 119.9 . . ?
C94 C95 C96 119.6(6) . . ?
C94 C95 H95 120.2 . . ?
C96 C95 H95 120.2 . . ?
C95 C96 C91 120.2(6) . . ?
C95 C96 H96 119.9 . . ?
C91 C96 H96 119.9 . . ?
C92 C97 H971 109.5 . . ?
C92 C97 H972 109.5 . . ?
H971 C97 H972 109.5 . . ?
C92 C97 H973 109.5 . . ?
H971 C97 H973 109.5 . . ?
H972 C97 H973 109.5 . . ?
C92 C97 H974 109.5 . . ?
H971 C97 H974 141.1 . . ?
H972 C97 H974 56.3 . . ?
H973 C97 H974 56.3 . . ?
C92 C97 H975 109.5 . . ?
H971 C97 H975 56.3 . . ?
H972 C97 H975 141.1 . . ?
H973 C97 H975 56.3 . . ?
H974 C97 H975 109.5 . . ?
C92 C97 H976 109.5 . . ?
H971 C97 H976 56.3 . . ?
H972 C97 H976 56.3 . . ?
H973 C97 H976 141.1 . . ?
H974 C97 H976 109.5 . . ?
H975 C97 H976 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O1 1.688(4) . yes
Re1 O32 1.992(3) . yes
Re1 O12 2.037(4) . yes
Re1 N14 2.125(4) . yes
Re1 N34 2.134(4) . yes
Re1 Cl1 2.4327(12) . yes
C11 C12 1.520(7) . ?
C11 H111 0.98 . ?
C11 H112 0.98 . ?
C11 H113 0.98 . ?
C12 O12 1.310(6) . ?
C12 C13 1.367(7) . ?
C13 C14 1.420(7) . ?
C13 H13 0.95 . ?
C14 N14 1.329(6) . ?
C14 C15 1.515(7) . ?
N14 C21 1.446(6) . ?
C15 H151 0.98 . ?
C15 H152 0.98 . ?
C15 H153 0.98 . ?
C21 C26 1.391(7) . ?
C21 C22 1.409(7) . ?
C22 C23 1.404(8) . ?
C22 C27 1.492(8) . ?
C23 C24 1.378(9) . ?
C23 H23 0.95 . ?
C24 C25 1.384(8) . ?
C24 H24 0.95 . ?
C25 C26 1.393(7) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 H271 0.98 . ?
C27 H272 0.98 . ?
C27 H273 0.98 . ?
C27 H274 0.98 . ?
C27 H275 0.98 . ?
C27 H276 0.98 . ?
C31 C32 1.486(7) . ?
C31 H311 0.98 . ?
C31 H312 0.98 . ?
C31 H313 0.98 . ?
C32 O32 1.318(6) . ?
C32 C33 1.353(7) . ?
C33 C34 1.437(7) . ?
C33 H33 0.95 . ?
C34 N34 1.318(7) . ?
C34 C35 1.505(7) . ?
N34 C41 1.460(6) . ?
C35 H351 0.98 . ?
C35 H352 0.98 . ?
C35 H353 0.98 . ?
C41 C42 1.392(7) . ?
C41 C46 1.412(7) . ?
C42 C43 1.399(8) . ?
C42 C47 1.496(8) . ?
C43 C44 1.378(8) . ?
C43 H43 0.95 . ?
C44 C45 1.397(8) . ?
C44 H44 0.95 . ?
C45 C46 1.382(7) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C47 H471 0.98 . ?
C47 H472 0.98 . ?
C47 H473 0.98 . ?
Re2 O2 1.680(4) . yes
Re2 O82 2.014(4) . yes
Re2 O62 2.016(4) . yes
Re2 N84 2.115(4) . yes
Re2 N64 2.129(4) . yes
Re2 Cl2 2.3896(12) . yes
C61 C62 1.504(8) . ?
C61 H611 0.98 . ?
C61 H612 0.98 . ?
C61 H613 0.98 . ?
C62 O62 1.317(6) . ?
C62 C63 1.354(8) . ?
C63 C64 1.437(8) . ?
C63 H63 0.95 . ?
C64 N64 1.314(6) . ?
C64 C65 1.499(8) . ?
N64 C71 1.442(6) . ?
C65 H651 0.98 . ?
C65 H652 0.98 . ?
C65 H653 0.98 . ?
C71 C72 1.400(7) . ?
C71 C76 1.401(8) . ?
C72 C73 1.399(8) . ?
C72 C77 1.514(8) . ?
C73 C74 1.377(9) . ?
C73 H73 0.95 . ?
C74 C75 1.391(9) . ?
C74 H74 0.95 . ?
C75 C76 1.396(8) . ?
C75 H75 0.95 . ?
C76 H76 0.95 . ?
C77 H771 0.98 . ?
C77 H772 0.98 . ?
C77 H773 0.98 . ?
C81 C82 1.508(7) . ?
C81 H811 0.98 . ?
C81 H812 0.98 . ?
C81 H813 0.98 . ?
C82 O82 1.306(6) . ?
C82 C83 1.371(7) . ?
C83 C84 1.432(7) . ?
C83 H83 0.95 . ?
C84 N84 1.320(7) . ?
C84 C85 1.494(7) . ?
N84 C91 1.461(6) . ?
C85 H851 0.98 . ?
C85 H852 0.98 . ?
C85 H853 0.98 . ?
C91 C96 1.392(7) . ?
C91 C92 1.396(7) . ?
C92 C93 1.401(8) . ?
C92 C97 1.506(8) . ?
C93 C94 1.385(10) . ?
C93 H93 0.95 . ?
C94 C95 1.374(10) . ?
C94 H94 0.95 . ?
C95 C96 1.386(8) . ?
C95 H95 0.95 . ?
C96 H96 0.95 . ?
C97 H971 0.98 . ?
C97 H972 0.98 . ?
C97 H973 0.98 . ?
C97 H974 0.98 . ?
C97 H975 0.98 . ?
C97 H976 0.98 . ?
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
C13 C12 O12 Re1 15.7(7) . . . . ?
C11 C12 O12 Re1 -164.3(3) . . . . ?
O1 Re1 O12 C12 -114.9(4) . . . . ?
O32 Re1 O12 C12 56.8(4) . . . . ?
N14 Re1 O12 C12 -26.7(4) . . . . ?
N34 Re1 O12 C12 72.3(7) . . . . ?
Cl1 Re1 O12 C12 148.0(4) . . . . ?
O12 C12 C13 C14 10.7(9) . . . . ?
C11 C12 C13 C14 -169.4(5) . . . . ?
C12 C13 C14 N14 -13.3(9) . . . . ?
C12 C13 C14 C15 166.4(5) . . . . ?
C13 C14 N14 C21 166.9(5) . . . . ?
C15 C14 N14 C21 -12.8(7) . . . . ?
C13 C14 N14 Re1 -9.9(7) . . . . ?
C15 C14 N14 Re1 170.5(4) . . . . ?
O1 Re1 N14 C14 126.1(4) . . . . ?
O32 Re1 N14 C14 -57.5(4) . . . . ?
O12 Re1 N14 C14 24.4(4) . . . . ?
N34 Re1 N14 C14 -139.7(4) . . . . ?
O1 Re1 N14 C21 -50.6(4) . . . . ?
O32 Re1 N14 C21 125.8(4) . . . . ?
O12 Re1 N14 C21 -152.3(4) . . . . ?
N34 Re1 N14 C21 43.6(4) . . . . ?
C14 N14 C21 C26 91.6(6) . . . . ?
Re1 N14 C21 C26 -91.6(5) . . . . ?
C14 N14 C21 C22 -90.5(6) . . . . ?
Re1 N14 C21 C22 86.3(5) . . . . ?
C26 C21 C22 C23 2.6(8) . . . . ?
N14 C21 C22 C23 -175.3(5) . . . . ?
C26 C21 C22 C27 -175.1(5) . . . . ?
N14 C21 C22 C27 7.0(8) . . . . ?
C21 C22 C23 C24 -0.7(8) . . . . ?
C27 C22 C23 C24 177.0(6) . . . . ?
C22 C23 C24 C25 -1.6(9) . . . . ?
C23 C24 C25 C26 2.0(9) . . . . ?
C22 C21 C26 C25 -2.2(8) . . . . ?
N14 C21 C26 C25 175.7(5) . . . . ?
C24 C25 C26 C21 -0.2(8) . . . . ?
C33 C32 O32 Re1 -28.3(7) . . . . ?
C31 C32 O32 Re1 152.0(4) . . . . ?
O12 Re1 O32 C32 -151.9(5) . . . . ?
N14 Re1 O32 C32 -61.6(5) . . . . ?
N34 Re1 O32 C32 32.4(4) . . . . ?
Cl1 Re1 O32 C32 123.1(4) . . . . ?
O32 C32 C33 C34 -1.3(8) . . . . ?
C31 C32 C33 C34 178.5(5) . . . . ?
C32 C33 C34 N34 11.9(9) . . . . ?
C32 C33 C34 C35 -168.2(5) . . . . ?
C33 C34 N34 C41 -178.0(5) . . . . ?
C35 C34 N34 C41 2.1(7) . . . . ?
C33 C34 N34 Re1 4.4(7) . . . . ?
C35 C34 N34 Re1 -175.6(4) . . . . ?
O1 Re1 N34 C34 152.2(4) . . . . ?
O32 Re1 N34 C34 -19.4(4) . . . . ?
O12 Re1 N34 C34 -34.9(8) . . . . ?
N14 Re1 N34 C34 63.6(4) . . . . ?
Cl1 Re1 N34 C34 -109.8(4) . . . . ?
O1 Re1 N34 C41 -25.5(4) . . . . ?
O32 Re1 N34 C41 162.9(4) . . . . ?
O12 Re1 N34 C41 147.4(5) . . . . ?
N14 Re1 N34 C41 -114.1(3) . . . . ?
Cl1 Re1 N34 C41 72.5(3) . . . . ?
C34 N34 C41 C42 75.0(6) . . . . ?
Re1 N34 C41 C42 -107.0(5) . . . . ?
C34 N34 C41 C46 -101.2(6) . . . . ?
Re1 N34 C41 C46 76.7(5) . . . . ?
C46 C41 C42 C43 -1.7(8) . . . . ?
N34 C41 C42 C43 -177.8(5) . . . . ?
C46 C41 C42 C47 175.1(5) . . . . ?
N34 C41 C42 C47 -1.1(8) . . . . ?
C41 C42 C43 C44 0.1(8) . . . . ?
C47 C42 C43 C44 -176.8(5) . . . . ?
C42 C43 C44 C45 2.0(9) . . . . ?
C43 C44 C45 C46 -2.4(9) . . . . ?
C44 C45 C46 C41 0.8(8) . . . . ?
C42 C41 C46 C45 1.2(8) . . . . ?
N34 C41 C46 C45 177.5(5) . . . . ?
C63 C62 O62 Re2 -3.7(8) . . . . ?
C61 C62 O62 Re2 -179.7(3) . . . . ?
O2 Re2 O62 C62 105.9(4) . . . . ?
O82 Re2 O62 C62 -64.5(4) . . . . ?
N84 Re2 O62 C62 -91.2(8) . . . . ?
N64 Re2 O62 C62 18.1(4) . . . . ?
Cl2 Re2 O62 C62 -153.7(4) . . . . ?
O62 C62 C63 C64 -16.9(9) . . . . ?
C61 C62 C63 C64 158.7(5) . . . . ?
C62 C63 C64 N64 11.7(9) . . . . ?
C62 C63 C64 C65 -164.6(6) . . . . ?
C63 C64 N64 C71 -158.5(5) . . . . ?
C65 C64 N64 C71 17.6(8) . . . . ?
C63 C64 N64 Re2 11.6(7) . . . . ?
C65 C64 N64 Re2 -172.3(4) . . . . ?
O2 Re2 N64 C64 -121.1(4) . . . . ?
O82 Re2 N64 C64 63.4(4) . . . . ?
O62 Re2 N64 C64 -21.6(4) . . . . ?
N84 Re2 N64 C64 145.9(4) . . . . ?
Cl2 Re2 N64 C64 31.8(10) . . . . ?
O2 Re2 N64 C71 48.9(4) . . . . ?
O82 Re2 N64 C71 -126.6(4) . . . . ?
O62 Re2 N64 C71 148.4(4) . . . . ?
N84 Re2 N64 C71 -44.1(4) . . . . ?
Cl2 Re2 N64 C71 -158.2(5) . . . . ?
C64 N64 C71 C72 80.7(6) . . . . ?
Re2 N64 C71 C72 -89.8(5) . . . . ?
C64 N64 C71 C76 -100.2(6) . . . . ?
Re2 N64 C71 C76 89.4(5) . . . . ?
C76 C71 C72 C73 -4.1(8) . . . . ?
N64 C71 C72 C73 175.1(5) . . . . ?
C76 C71 C72 C77 174.8(5) . . . . ?
N64 C71 C72 C77 -6.0(8) . . . . ?
C71 C72 C73 C74 1.5(10) . . . . ?
C77 C72 C73 C74 -177.5(6) . . . . ?
C72 C73 C74 C75 1.8(11) . . . . ?
C73 C74 C75 C76 -2.5(11) . . . . ?
C74 C75 C76 C71 -0.2(10) . . . . ?
C72 C71 C76 C75 3.5(9) . . . . ?
N64 C71 C76 C75 -175.6(5) . . . . ?
C83 C82 O82 Re2 22.9(7) . . . . ?
C81 C82 O82 Re2 -158.9(4) . . . . ?
O2 Re2 O82 C82 37.5(11) . . . . ?
O62 Re2 O82 C82 153.5(4) . . . . ?
N84 Re2 O82 C82 -32.4(4) . . . . ?
N64 Re2 O82 C82 62.8(4) . . . . ?
Cl2 Re2 O82 C82 -122.5(4) . . . . ?
O82 C82 C83 C84 7.9(9) . . . . ?
C81 C82 C83 C84 -170.1(5) . . . . ?
C82 C83 C84 N84 -13.4(9) . . . . ?
C82 C83 C84 C85 166.3(5) . . . . ?
C83 C84 N84 C91 169.3(5) . . . . ?
C85 C84 N84 C91 -10.4(7) . . . . ?
C83 C84 N84 Re2 -10.1(7) . . . . ?
C85 C84 N84 Re2 170.1(4) . . . . ?
O2 Re2 N84 C84 -144.7(4) . . . . ?
O82 Re2 N84 C84 25.5(4) . . . . ?
O62 Re2 N84 C84 52.3(9) . . . . ?
N64 Re2 N84 C84 -56.6(4) . . . . ?
Cl2 Re2 N84 C84 114.1(4) . . . . ?
O2 Re2 N84 C91 35.9(4) . . . . ?
O82 Re2 N84 C91 -154.0(4) . . . . ?
O62 Re2 N84 C91 -127.2(7) . . . . ?
N64 Re2 N84 C91 124.0(3) . . . . ?
Cl2 Re2 N84 C91 -65.4(3) . . . . ?
C84 N84 C91 C96 102.5(6) . . . . ?
Re2 N84 C91 C96 -78.0(5) . . . . ?
C84 N84 C91 C92 -79.0(6) . . . . ?
Re2 N84 C91 C92 100.5(5) . . . . ?
C96 C91 C92 C93 4.1(8) . . . . ?
N84 C91 C92 C93 -174.4(5) . . . . ?
C96 C91 C92 C97 -172.9(5) . . . . ?
N84 C91 C92 C97 8.6(8) . . . . ?
C91 C92 C93 C94 -1.3(9) . . . . ?
C97 C92 C93 C94 175.9(6) . . . . ?
C92 C93 C94 C95 -1.8(9) . . . . ?
C93 C94 C95 C96 2.0(9) . . . . ?
C94 C95 C96 C91 0.8(9) . . . . ?
C92 C91 C96 C95 -3.9(8) . . . . ?
N84 C91 C96 C95 174.6(5) . . . . ?
