#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304756.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_4304756
loop_
_publ_author_name
'Elena López-Torres'
'Ulrich Abram'
_publ_contact_author
;
      Ulrich Abram
      Free University of 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 Triazine Derivatives Formed from Semicarbazones and
Thiosemicarbazones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2890
_journal_page_last               2896
_journal_paper_doi               10.1021/ic702326v
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C50 H50 N7 P2 Re S2'
_chemical_formula_sum            'C50 H50 N7 P2 Re S2'
_chemical_formula_weight         1061.23
_chemical_name_common            '[ReNL1)2(PEt2PhP)2]'
_chemical_name_systematic
;
Bis(diethylphenylphosphine)bis(5,6-diphenyl-1,2,4-triazine-3-thionato)-
nitridorhenium(V)
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.387(2)
_cell_length_b                   12.387(2)
_cell_length_c                   30.963(2)
_cell_measurement_reflns_used    23683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      2.56
_cell_volume                     4750.9(11)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1351
_diffrn_reflns_av_sigmaI/netI    0.1299
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            51670
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        .1
_exptl_absorpt_coefficient_mu    2.755
_exptl_absorpt_correction_T_max  .7745
_exptl_absorpt_correction_T_min  .6464
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .167
_exptl_crystal_size_min          .150
_refine_diff_density_max         1.279
_refine_diff_density_min         -1.768
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(7)
_refine_ls_extinction_coef       0.00079(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         12783
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0224P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                8699
_reflns_number_total             12783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702326v-file007_5.cif
_cod_data_source_block           ren(NS)2(et2php)2
_cod_database_code               4304756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'
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
Re Re 0.88098(2) 0.74906(2) 0.624743(9) 0.02307(6) Uani 1 1 d . . .
N10 N 0.8074(5) 0.6609(6) 0.65105(17) 0.0316(15) Uani 1 1 d . . .
S1 S 1.06957(14) 0.83889(15) 0.59287(5) 0.0288(4) Uani 1 1 d . . .
C2 C 1.1136(5) 0.7437(6) 0.6293(2) 0.0255(13) Uani 1 1 d . . .
N3 N 1.0312(4) 0.6941(4) 0.65047(16) 0.0207(11) Uani 1 1 d . . .
N4 N 1.0490(5) 0.6222(5) 0.68123(17) 0.0246(13) Uani 1 1 d . . .
C5 C 1.1505(5) 0.5942(6) 0.68906(18) 0.0221(14) Uani 1 1 d . . .
C6 C 1.2355(6) 0.6362(6) 0.66338(18) 0.0237(14) Uani 1 1 d . . .
N7 N 1.2163(4) 0.7142(5) 0.63507(15) 0.0246(13) Uani 1 1 d . . .
C21 C 1.3497(6) 0.5980(6) 0.6650(2) 0.0277(15) Uani 1 1 d . . .
C22 C 1.4311(6) 0.6714(7) 0.6571(2) 0.0333(16) Uani 1 1 d . . .
H22 H 1.4144 0.7437 0.6526 0.040 Uiso 1 1 calc R . .
C23 C 1.5387(6) 0.6373(7) 0.6560(2) 0.039(2) Uani 1 1 d . . .
H23 H 1.5934 0.6869 0.6507 0.046 Uiso 1 1 calc R . .
C24 C 1.5640(6) 0.5281(7) 0.6628(2) 0.0380(18) Uani 1 1 d . . .
H24 H 1.6354 0.5049 0.6624 0.046 Uiso 1 1 calc R . .
C25 C 1.4805(7) 0.4555(7) 0.6703(2) 0.0346(19) Uani 1 1 d . . .
H25 H 1.4963 0.3829 0.6746 0.042 Uiso 1 1 calc R . .
C26 C 1.3752(6) 0.4895(6) 0.6713(2) 0.0288(15) Uani 1 1 d . . .
H26 H 1.3203 0.4398 0.6762 0.035 Uiso 1 1 calc R . .
C31 C 1.1653(6) 0.5169(6) 0.7252(2) 0.0255(14) Uani 1 1 d . . .
C32 C 1.2425(6) 0.5366(6) 0.7572(2) 0.0345(17) Uani 1 1 d . . .
H32 H 1.2864 0.5973 0.7553 0.041 Uiso 1 1 calc R . .
C33 C 1.2541(7) 0.4671(7) 0.7912(2) 0.046(2) Uani 1 1 d . . .
H33 H 1.3058 0.4816 0.8122 0.055 Uiso 1 1 calc R . .
C34 C 1.1903(8) 0.3750(7) 0.7952(2) 0.049(2) Uani 1 1 d . . .
H34 H 1.1994 0.3276 0.8182 0.059 Uiso 1 1 calc R . .
C35 C 1.1127(8) 0.3562(7) 0.7639(2) 0.044(2) Uani 1 1 d . . .
H35 H 1.0687 0.2956 0.7659 0.053 Uiso 1 1 calc R . .
C36 C 1.09994(12) 0.42691(12) 0.72924(4) 0.0363(17) Uani 1 1 d . . .
H36 H 1.0470 0.4135 0.7086 0.044 Uiso 1 1 calc R . .
S11 S 0.76387(12) 0.84232(12) 0.57627(4) 0.0328(4) Uani 1 1 d R . .
C12 C 0.66321(12) 0.92135(12) 0.60004(4) 0.0275(16) Uani 1 1 d R . .
N13 N 0.63040(12) 0.89893(12) 0.64036(4) 0.0285(13) Uani 1 1 d R . .
N14 N 0.54410(12) 0.95256(12) 0.65585(4) 0.0357(15) Uani 1 1 d R . .
C15 C 0.50007(12) 1.03020(12) 0.63254(4) 0.0269(15) Uani 1 1 d R . .
C16 C 0.54584(12) 1.05853(12) 0.59228(4) 0.0252(14) Uani 1 1 d R . .
N17 N 0.62545(12) 1.00182(12) 0.57571(4) 0.0271(12) Uani 1 1 d R . .
C41 C 0.39975(12) 1.07831(12) 0.64953(4) 0.0296(16) Uani 1 1 d R . .
C42 C 0.40264(12) 1.14411(12) 0.68637(4) 0.0352(17) Uani 1 1 d R . .
H42 H 0.4678 1.1565 0.7004 0.042 Uiso 1 1 d R . .
C43 C 0.3094(8) 1.1905(7) 0.7018(3) 0.046(2) Uani 1 1 d . . .
H43 H 0.3113 1.2345 0.7261 0.055 Uiso 1 1 calc R . .
C44 C 0.2109(8) 1.1707(7) 0.6804(3) 0.051(2) Uani 1 1 d . . .
H44 H 0.1477 1.2015 0.6910 0.061 Uiso 1 1 calc R . .
C45 C 0.2069(7) 1.1071(7) 0.6445(3) 0.048(2) Uani 1 1 d . . .
H45 H 0.1417 1.0938 0.6306 0.058 Uiso 1 1 calc R . .
C46 C 0.3031(6) 1.0622(6) 0.6292(3) 0.0415(19) Uani 1 1 d . . .
H46 H 0.3013 1.0200 0.6043 0.050 Uiso 1 1 calc R . .
C51 C 0.5101(6) 1.1546(6) 0.5664(2) 0.0279(15) Uani 1 1 d . . .
C52 C 0.5017(7) 1.1481(7) 0.5226(2) 0.0396(19) Uani 1 1 d . . .
H52 H 0.5143 1.0826 0.5087 0.048 Uiso 1 1 calc R . .
C53 C 0.4749(8) 1.2376(8) 0.4986(3) 0.051(2) Uani 1 1 d . . .
H53 H 0.4679 1.2322 0.4688 0.061 Uiso 1 1 calc R . .
C54 C 0.4582(8) 1.3355(8) 0.5189(3) 0.054(2) Uani 1 1 d . . .
H54 H 0.4390 1.3956 0.5026 0.065 Uiso 1 1 calc R . .
C55 C 0.4697(8) 1.3450(7) 0.5626(3) 0.046(2) Uani 1 1 d . . .
H55 H 0.4614 1.4117 0.5760 0.055 Uiso 1 1 calc R . .
C56 C 0.4937(7) 1.2542(6) 0.5865(2) 0.0368(18) Uani 1 1 d . . .
H56 H 0.4991 1.2593 0.6164 0.044 Uiso 1 1 calc R . .
P1 P 0.90502(15) 0.62413(15) 0.56437(6) 0.0254(4) Uani 1 1 d . . .
C61 C 1.0130(6) 0.5287(6) 0.5745(2) 0.0295(15) Uani 1 1 d . . .
C62 C 1.1148(7) 0.5414(7) 0.5574(3) 0.045(2) Uani 1 1 d . . .
H62 H 1.1286 0.6000 0.5395 0.054 Uiso 1 1 calc R . .
C63 C 1.1980(8) 0.4682(9) 0.5663(3) 0.062(3) Uani 1 1 d . . .
H63 H 1.2667 0.4797 0.5551 0.074 Uiso 1 1 calc R . .
C64 C 1.1783(8) 0.3791(8) 0.5918(3) 0.053(3) Uani 1 1 d . . .
H64 H 1.2323 0.3284 0.5966 0.064 Uiso 1 1 calc R . .
C65 C 1.0772(8) 0.3659(8) 0.6102(3) 0.060(3) Uani 1 1 d . . .
H65 H 1.0641 0.3075 0.6283 0.072 Uiso 1 1 calc R . .
C66 C 0.9954(7) 0.4394(7) 0.6016(3) 0.0395(19) Uani 1 1 d . . .
H66 H 0.9278 0.4294 0.6141 0.047 Uiso 1 1 calc R . .
C67 C 0.7817(7) 0.5437(6) 0.5579(2) 0.0351(18) Uani 1 1 d . . .
H67A H 0.7638 0.5116 0.5856 0.042 Uiso 1 1 calc R . .
H67B H 0.7231 0.5919 0.5501 0.042 Uiso 1 1 calc R . .
C68 C 0.7880(8) 0.4538(7) 0.5242(3) 0.055(2) Uani 1 1 d . . .
H68A H 0.7202 0.4165 0.5229 0.083 Uiso 1 1 calc R . .
H68B H 0.8441 0.4040 0.5320 0.083 Uiso 1 1 calc R . .
H68C H 0.8038 0.4846 0.4964 0.083 Uiso 1 1 calc R . .
C69 C 0.9395(7) 0.6694(7) 0.5100(2) 0.0392(19) Uani 1 1 d . . .
H69A H 0.9967 0.7225 0.5126 0.047 Uiso 1 1 calc R . .
H69B H 0.9691 0.6081 0.4946 0.047 Uiso 1 1 calc R . .
C70 C 0.8511(7) 0.7181(7) 0.4823(2) 0.041(2) Uani 1 1 d . . .
H70A H 0.8807 0.7390 0.4548 0.061 Uiso 1 1 calc R . .
H70B H 0.8217 0.7803 0.4965 0.061 Uiso 1 1 calc R . .
H70C H 0.7951 0.6657 0.4779 0.061 Uiso 1 1 calc R . .
P2 P 0.87720(15) 0.89441(16) 0.67970(6) 0.0272(4) Uani 1 1 d . . .
C71 C 0.8363(6) 1.0302(6) 0.6627(2) 0.0331(16) Uani 1 1 d . . .
C72 C 0.7618(7) 1.0923(6) 0.6855(3) 0.0401(19) Uani 1 1 d . . .
H72 H 0.7305 1.0650 0.7105 0.048 Uiso 1 1 calc R . .
C73 C 0.7341(8) 1.1941(7) 0.6712(3) 0.059(3) Uani 1 1 d . . .
H73 H 0.6833 1.2344 0.6863 0.071 Uiso 1 1 calc R . .
C74 C 0.7815(8) 1.2366(7) 0.6344(3) 0.061(3) Uani 1 1 d . . .
H74 H 0.7631 1.3055 0.6251 0.073 Uiso 1 1 calc R . .
C75 C 0.8560(8) 1.1765(7) 0.6117(3) 0.049(2) Uani 1 1 d . . .
H75 H 0.8879 1.2049 0.5870 0.058 Uiso 1 1 calc R . .
C76 C 0.8835(6) 1.0738(6) 0.6257(3) 0.0385(17) Uani 1 1 d . . .
H76 H 0.9339 1.0336 0.6103 0.046 Uiso 1 1 calc R . .
C77 C 0.7926(6) 0.8592(7) 0.7250(2) 0.0370(18) Uani 1 1 d . . .
H77A H 0.7880 0.9203 0.7445 0.044 Uiso 1 1 calc R . .
H77B H 0.7203 0.8433 0.7147 0.044 Uiso 1 1 calc R . .
C78 C 0.8369(8) 0.7610(7) 0.7495(2) 0.049(2) Uani 1 1 d . . .
H78A H 0.7903 0.7446 0.7734 0.073 Uiso 1 1 calc R . .
H78B H 0.9080 0.7769 0.7601 0.073 Uiso 1 1 calc R . .
H78C H 0.8401 0.7000 0.7304 0.073 Uiso 1 1 calc R . .
C79 C 1.0086(7) 0.9214(7) 0.7047(2) 0.0403(19) Uani 1 1 d . . .
H79A H 1.0370 0.8540 0.7159 0.048 Uiso 1 1 calc R . .
H79B H 1.0578 0.9462 0.6825 0.048 Uiso 1 1 calc R . .
C80 C 1.0081(7) 1.0035(8) 0.7409(3) 0.053(3) Uani 1 1 d . . .
H80A H 1.0800 1.0120 0.7519 0.079 Uiso 1 1 calc R . .
H80B H 0.9614 0.9790 0.7636 0.079 Uiso 1 1 calc R . .
H80C H 0.9825 1.0715 0.7301 0.079 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N10 Re N3 95.0(2) . . ?
N10 Re S11 107.3(2) . . ?
N3 Re S11 156.75(14) . . ?
N10 Re P1 91.5(2) . . ?
N3 Re P1 88.69(15) . . ?
S11 Re P1 84.24(6) . . ?
N10 Re P2 97.6(2) . . ?
N3 Re P2 89.54(15) . . ?
S11 Re P2 93.94(6) . . ?
P1 Re P2 170.85(7) . . ?
N10 Re S1 156.1(2) . . ?
N3 Re S1 61.70(15) . . ?
S11 Re S1 95.40(5) . . ?
P1 Re S1 83.05(6) . . ?
P2 Re S1 88.21(6) . . ?
C2 S1 Re 76.0(2) . . ?
N7 C2 N3 121.8(6) . . ?
N7 C2 S1 125.2(5) . . ?
N3 C2 S1 112.8(5) . . ?
N4 N3 C2 121.8(5) . . ?
N4 N3 Re 128.9(4) . . ?
C2 N3 Re 109.3(4) . . ?
N3 N4 C5 117.7(6) . . ?
N4 C5 C6 120.3(6) . . ?
N4 C5 C31 115.1(6) . . ?
C6 C5 C31 124.6(6) . . ?
N7 C6 C5 120.3(6) . . ?
N7 C6 C21 115.0(6) . . ?
C5 C6 C21 124.7(6) . . ?
C6 N7 C2 117.3(6) . . ?
C22 C21 C26 119.6(7) . . ?
C22 C21 C6 118.6(7) . . ?
C26 C21 C6 121.7(7) . . ?
C21 C22 C23 120.1(8) . . ?
C22 C23 C24 120.0(8) . . ?
C25 C24 C23 118.8(7) . . ?
C26 C25 C24 120.8(8) . . ?
C25 C26 C21 120.6(7) . . ?
C36 C31 C32 118.6(6) . . ?
C36 C31 C5 121.0(5) . . ?
C32 C31 C5 120.4(6) . . ?
C33 C32 C31 120.5(8) . . ?
C32 C33 C34 121.6(8) . . ?
C35 C34 C33 118.0(7) . . ?
C34 C35 C36 120.8(7) . . ?
C31 C36 C35 120.6(5) . . ?
C12 S11 Re 116.1 . . ?
N17 C12 N13 125.0 . . ?
N17 C12 S11 115.5 . . ?
N13 C12 S11 119.5 . . ?
C12 N13 N14 118.0 . . ?
C15 N14 N13 119.5 . . ?
N14 C15 C16 119.8 . . ?
N14 C15 C41 116.6 . . ?
C16 C15 C41 123.5 . . ?
N17 C16 C15 120.8 . . ?
N17 C16 C51 115.8(3) . . ?
C15 C16 C51 123.3(3) . . ?
C16 N17 C12 116.2 . . ?
C46 C41 C42 118.8(4) . . ?
C46 C41 C15 120.9(4) . . ?
C42 C41 C15 120.2 . . ?
C43 C42 C41 120.2(4) . . ?
C42 C43 C44 119.5(7) . . ?
C45 C44 C43 121.0(8) . . ?
C44 C45 C46 118.4(9) . . ?
C41 C46 C45 122.1(8) . . ?
C52 C51 C56 119.0(7) . . ?
C52 C51 C16 120.5(6) . . ?
C56 C51 C16 120.3(6) . . ?
C51 C52 C53 120.5(8) . . ?
C52 C53 C54 120.0(7) . . ?
C55 C54 C53 120.6(7) . . ?
C54 C55 C56 118.9(8) . . ?
C55 C56 C51 120.8(7) . . ?
C61 P1 C69 100.8(4) . . ?
C61 P1 C67 106.2(4) . . ?
C69 P1 C67 105.1(4) . . ?
C61 P1 Re 111.7(2) . . ?
C69 P1 Re 122.6(3) . . ?
C67 P1 Re 109.0(2) . . ?
C62 C61 C66 117.5(7) . . ?
C62 C61 P1 122.3(6) . . ?
C66 C61 P1 120.2(6) . . ?
C61 C62 C63 121.6(8) . . ?
C64 C63 C62 120.0(9) . . ?
C63 C64 C65 119.4(9) . . ?
C64 C65 C66 120.3(9) . . ?
C65 C66 C61 121.1(8) . . ?
C68 C67 P1 115.3(6) . . ?
C70 C69 P1 118.4(6) . . ?
C77 P2 C71 106.5(4) . . ?
C77 P2 C79 103.4(4) . . ?
C71 P2 C79 101.5(4) . . ?
C77 P2 Re 111.7(3) . . ?
C71 P2 Re 118.3(2) . . ?
C79 P2 Re 114.0(3) . . ?
C72 C71 C76 118.6(7) . . ?
C72 C71 P2 123.0(6) . . ?
C76 C71 P2 118.4(6) . . ?
C73 C72 C71 120.5(8) . . ?
C72 C73 C74 120.4(9) . . ?
C75 C74 C73 119.9(8) . . ?
C74 C75 C76 119.9(8) . . ?
C75 C76 C71 120.7(8) . . ?
C78 C77 P2 111.6(5) . . ?
C80 C79 P2 115.6(6) . . ?
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
Re N10 1.639(7) . ?
Re N3 2.136(5) . ?
Re S11 2.3857(14) . ?
Re P1 2.4450(18) . ?
Re P2 2.4777(19) . ?
Re S1 2.7694(18) . ?
S1 C2 1.720(7) . ?
C2 N7 1.336(8) . ?
C2 N3 1.360(8) . ?
N3 N4 1.322(7) . ?
N4 C5 1.327(8) . ?
C5 C6 1.418(9) . ?
C5 C31 1.485(9) . ?
C6 N7 1.326(8) . ?
C6 C21 1.492(9) . ?
C21 C22 1.379(10) . ?
C21 C26 1.394(10) . ?
C22 C23 1.399(10) . ?
C23 C24 1.404(11) . ?
C24 C25 1.390(12) . ?
C25 C26 1.371(10) . ?
C31 C36 1.384(7) . ?
C31 C32 1.397(10) . ?
C32 C33 1.369(10) . ?
C33 C34 1.393(13) . ?
C34 C35 1.386(13) . ?
C35 C36 1.393(8) . ?
S11 C12 1.7477 . ?
C12 N17 1.3340 . ?
C12 N13 1.3421 . ?
N13 N14 1.3469 . ?
N14 C15 1.3203 . ?
C15 C16 1.4138 . ?
C15 C41 1.4752 . ?
C16 N17 1.3150 . ?
C16 C51 1.501(7) . ?
C41 C46 1.368(9) . ?
C41 C42 1.4024 . ?
C42 C43 1.376(9) . ?
C43 C44 1.409(13) . ?
C44 C45 1.364(12) . ?
C45 C46 1.398(11) . ?
C51 C52 1.363(10) . ?
C51 C56 1.397(10) . ?
C52 C53 1.375(11) . ?
C53 C54 1.381(13) . ?
C54 C55 1.366(12) . ?
C55 C56 1.380(10) . ?
P1 C61 1.812(7) . ?
P1 C69 1.824(7) . ?
P1 C67 1.835(8) . ?
C61 C62 1.376(11) . ?
C61 C66 1.407(11) . ?
C62 C63 1.401(12) . ?
C63 C64 1.377(14) . ?
C64 C65 1.385(14) . ?
C65 C66 1.388(11) . ?
C67 C68 1.528(11) . ?
C69 C70 1.517(11) . ?
P2 C77 1.804(7) . ?
P2 C71 1.833(8) . ?
P2 C79 1.834(8) . ?
C71 C72 1.394(10) . ?
C71 C76 1.394(11) . ?
C72 C73 1.380(12) . ?
C73 C74 1.385(13) . ?
C74 C75 1.379(13) . ?
C75 C76 1.387(11) . ?
C77 C78 1.536(11) . ?
C79 C80 1.513(12) . ?
