#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:10:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179234 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/54/4315451.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_4315451
loop_
_publ_author_name
'Raphael Horvath'
'Carl A. Otter'
'Keith C. Gordon'
'Andrew M. Brodie'
'Eric W. Ainscough'
_publ_contact_author_address
;
 Chemistry-Institute of Fundamental Sciences, Massey University, 
 Private Bag 11222, Palmerston North, New Zealand
;
_publ_contact_author_email       A.Brodie@massey.ac.nz
_publ_contact_author_name
;
 Andrew M. Brodie  
;
_publ_section_title
;
 Excited States of Ru(II) and Re(I) Bipyridyl Complexes Attached to
 Cyclotriphosphazenes: A Synthetic, Spectroscopic, and Computational Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4073
_journal_page_last               4083
_journal_paper_doi               10.1021/ic902171j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C40 H25 Cl10 N5 O9 P3 Re'
_chemical_formula_weight         1353.26
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.593(2)
_cell_angle_beta                 98.725(2)
_cell_angle_gamma                98.796(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5198(6)
_cell_length_b                   14.6205(10)
_cell_length_c                   20.7929(14)
_cell_measurement_temperature    190(2)
_cell_volume                     2414.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13857
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.625642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0379
_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)+(0.0388P)²+10.1487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                7221
_reflns_number_total             8413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902171j_si_001.cif
_cod_data_source_block           c596a_0m
_cod_database_code               4315451
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 0.76531(3) 0.576239(15) 0.907302(11) 0.01768(8) Uani 1 1 d . . .
P1 P 0.21110(17) 0.24155(10) 0.72638(7) 0.0181(3) Uani 1 1 d . . .
P2 P 0.02714(17) 0.06373(10) 0.71075(7) 0.0185(3) Uani 1 1 d . . .
P3 P -0.06910(17) 0.17475(10) 0.62966(7) 0.0175(3) Uani 1 1 d . . .
N5 N 0.5126(5) 0.5464(3) 0.8551(2) 0.0171(10) Uani 1 1 d . . .
N4 N 0.7073(5) 0.4190(3) 0.8587(2) 0.0178(10) Uani 1 1 d . . .
C32 C -0.2934(8) 0.4451(5) 0.6009(4) 0.0346(16) Uani 1 1 d . . .
H32 H -0.2909 0.5090 0.6252 0.042 Uiso 1 1 calc R . .
N2 N -0.1047(6) 0.0867(3) 0.6588(2) 0.0226(10) Uani 1 1 d . . .
C18 C 0.0314(8) -0.1635(5) 0.8244(3) 0.0339(15) Uani 1 1 d . . .
H18 H 0.0219 -0.2302 0.8075 0.041 Uiso 1 1 calc R . .
C2 C 0.6357(7) 0.2364(4) 0.7647(3) 0.0216(12) Uani 1 1 d . . .
H2 H 0.6128 0.1757 0.7323 0.026 Uiso 1 1 calc R . .
O3 O 0.0808(5) -0.0342(3) 0.6788(2) 0.0219(9) Uani 1 1 d . . .
C21 C 0.0635(8) 0.0361(4) 0.8767(3) 0.0293(14) Uani 1 1 d . . .
H21 H 0.0745 0.1029 0.8938 0.035 Uiso 1 1 calc R . .
O4 O -0.0637(4) 0.0414(3) 0.76740(19) 0.0205(8) Uani 1 1 d . . .
O2 O 0.2111(4) 0.3237(3) 0.79532(18) 0.0194(8) Uani 1 1 d . . .
O1 O 0.3897(4) 0.2720(3) 0.71531(18) 0.0183(8) Uani 1 1 d . . .
C34 C -0.2588(7) 0.2860(4) 0.5974(3) 0.0204(12) Uani 1 1 d . . .
C16 C -0.0851(7) -0.1602(4) 0.7074(3) 0.0242(13) Uani 1 1 d . . .
O36 O 0.8195(6) 0.7979(3) 0.9628(3) 0.0416(12) Uani 1 1 d . . .
N1 N 0.1882(6) 0.1437(3) 0.7438(2) 0.0238(11) Uani 1 1 d . . .
C17 C -0.0175(7) -0.1110(4) 0.7805(3) 0.0237(13) Uani 1 1 d . . .
C20 C 0.1112(8) -0.0182(5) 0.9186(3) 0.0357(16) Uani 1 1 d . . .
H20 H 0.1554 0.0121 0.9647 0.043 Uiso 1 1 calc R . .
O35 O 1.1161(5) 0.5941(4) 0.9777(2) 0.0412(12) Uani 1 1 d . . .
C37 C 0.7036(8) 0.5688(4) 0.9921(3) 0.0295(14) Uani 1 1 d . . .
Cl10 Cl 0.0984(3) 0.42234(17) 0.54901(11) 0.0643(6) Uani 1 1 d . . .
C90 C 0.5489(10) 0.1414(7) 0.9426(4) 0.056(2) Uani 1 1 d . . .
H90 H 0.4822 0.0834 0.9079 0.067 Uiso 1 1 calc R . .
C36 C 0.7994(7) 0.7141(5) 0.9409(3) 0.0280(14) Uani 1 1 d . . .
C8 C 0.2511(7) 0.5840(4) 0.8354(3) 0.0281(14) Uani 1 1 d . . .
H8 H 0.1885 0.6310 0.8359 0.034 Uiso 1 1 calc R . .
C3 C 0.7821(7) 0.2690(4) 0.8113(3) 0.0231(12) Uani 1 1 d . . .
H3 H 0.8570 0.2290 0.8123 0.028 Uiso 1 1 calc R . .
C30 C -0.3494(7) 0.3199(5) 0.4940(3) 0.0312(14) Uani 1 1 d . . .
H30 H -0.3818 0.3008 0.4468 0.037 Uiso 1 1 calc R . .
C1 C 0.5252(6) 0.2961(4) 0.7674(3) 0.0174(11) Uani 1 1 d . . .
C26 C -0.4848(7) 0.0020(4) 0.4047(3) 0.0282(14) Uani 1 1 d . . .
H26 H -0.5773 -0.0294 0.3714 0.034 Uiso 1 1 calc R . .
C9 C 0.4157(7) 0.6110(4) 0.8590(3) 0.0249(13) Uani 1 1 d . . .
H9 H 0.4619 0.6766 0.8785 0.030 Uiso 1 1 calc R . .
C35 C 0.9867(8) 0.5881(4) 0.9509(3) 0.0255(13) Uani 1 1 d . . .
C11 C -0.0384(7) -0.1205(4) 0.6585(3) 0.0212(12) Uani 1 1 d . . .
C14 C -0.2642(8) -0.2901(4) 0.6162(4) 0.0351(16) Uani 1 1 d . . .
H14 H -0.3417 -0.3474 0.6021 0.042 Uiso 1 1 calc R . .
C13 C -0.2149(8) -0.2492(4) 0.5689(3) 0.0353(16) Uani 1 1 d . . .
H13 H -0.2592 -0.2787 0.5228 0.042 Uiso 1 1 calc R . .
N3 N 0.0945(6) 0.2532(3) 0.6644(2) 0.0207(10) Uani 1 1 d . . .
C25 C -0.3689(7) -0.0491(4) 0.4211(3) 0.0282(14) Uani 1 1 d . . .
H25 H -0.3831 -0.1149 0.3986 0.034 Uiso 1 1 calc R . .
C5 C 0.5593(6) 0.3852(4) 0.8172(3) 0.0138(10) Uani 1 1 d . . .
C28 C -0.3273(7) 0.1491(4) 0.4888(3) 0.0203(12) Uani 1 1 d . . .
C6 C 0.2783(6) 0.4212(4) 0.8077(3) 0.0186(12) Uani 1 1 d . . .
C31 C -0.3407(8) 0.4144(5) 0.5309(4) 0.0366(16) Uani 1 1 d . . .
H31 H -0.3672 0.4585 0.5082 0.044 Uiso 1 1 calc R . .
O37 O 0.6730(7) 0.5685(4) 1.0412(3) 0.0467(13) Uani 1 1 d . . .
C15 C -0.1996(7) -0.2468(4) 0.6851(3) 0.0283(14) Uani 1 1 d . . .
H15 H -0.2331 -0.2759 0.7167 0.034 Uiso 1 1 calc R . .
C22 C -0.0012(7) -0.0123(4) 0.8085(3) 0.0211(12) Uani 1 1 d . . .
O5 O -0.0673(4) 0.1431(3) 0.55107(18) 0.0184(8) Uani 1 1 d . . .
C23 C -0.2137(6) 0.0950(4) 0.5033(3) 0.0190(12) Uani 1 1 d . . .
C10 C 0.4449(6) 0.4515(4) 0.8249(3) 0.0152(11) Uani 1 1 d . . .
Cl8 Cl 0.3706(3) 0.5075(2) 0.66297(14) 0.0714(7) Uani 1 1 d . . .
Cl4 Cl 0.4804(3) 0.2412(2) 0.92974(15) 0.0808(8) Uani 1 1 d . . .
O6 O -0.2253(4) 0.2205(3) 0.63358(19) 0.0196(8) Uani 1 1 d . . .
Cl2 Cl 0.7512(3) 0.1450(2) 0.93519(12) 0.0673(6) Uani 1 1 d . . .
C24 C -0.2313(7) -0.0021(4) 0.4710(3) 0.0226(12) Uani 1 1 d . . .
H24 H -0.1525 -0.0358 0.4824 0.027 Uiso 1 1 calc R . .
Cl3 Cl 0.5257(3) 0.13196(15) 1.02406(11) 0.0539(5) Uani 1 1 d . . .
C29 C -0.3099(7) 0.2521(4) 0.5268(3) 0.0225(12) Uani 1 1 d . . .
C92 C 0.1596(9) 0.4859(6) 0.6352(4) 0.0465(19) Uani 1 1 d . . .
H92 H 0.1095 0.4463 0.6609 0.056 Uiso 1 1 calc R . .
C12 C -0.0993(7) -0.1639(4) 0.5892(3) 0.0268(13) Uani 1 1 d . . .
H12 H -0.0634 -0.1364 0.5573 0.032 Uiso 1 1 calc R . .
C27 C -0.4631(7) 0.0998(4) 0.4379(3) 0.0267(13) Uani 1 1 d . . .
H27 H -0.5411 0.1336 0.4260 0.032 Uiso 1 1 calc R . .
C19 C 0.0933(9) -0.1173(5) 0.8922(4) 0.0412(17) Uani 1 1 d . . .
H19 H 0.1237 -0.1534 0.9209 0.049 Uiso 1 1 calc R . .
C33 C -0.2495(7) 0.3805(4) 0.6351(3) 0.0278(14) Uani 1 1 d . . .
H33 H -0.2149 0.4005 0.6823 0.033 Uiso 1 1 calc R . .
C7 C 0.1793(7) 0.4873(4) 0.8109(3) 0.0236(13) Uani 1 1 d . . .
H7 H 0.0673 0.4673 0.7971 0.028 Uiso 1 1 calc R . .
Cl9 Cl 0.0914(3) 0.59465(17) 0.65290(14) 0.0752(7) Uani 1 1 d . . .
Cl1 Cl 0.82206(17) 0.57665(9) 0.79420(7) 0.0226(3) Uani 1 1 d . . .
Cl7 Cl 0.5570(3) 0.00284(17) 0.22899(11) 0.0623(6) Uani 1 1 d . . .
Cl6 Cl 0.3862(3) 0.1185(2) 0.16197(14) 0.0771(7) Uani 1 1 d . . .
Cl5 Cl 0.6194(4) 0.2087(2) 0.28666(17) 0.0972(10) Uani 1 1 d . . .
C91 C 0.4761(10) 0.1053(6) 0.2409(5) 0.058(2) Uani 1 1 d . . .
H91 H 0.3909 0.0986 0.2671 0.070 Uiso 1 1 calc R . .
C4 C 0.8148(7) 0.3607(4) 0.8558(3) 0.0187(11) Uani 1 1 d . . .
H4 H 0.9155 0.3835 0.8851 0.022 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'
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'
Cl Cl 0.1484 0.1585 '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
C36 Re1 C35 87.2(3) . . ?
C36 Re1 C37 88.9(3) . . ?
C35 Re1 C37 87.8(3) . . ?
C36 Re1 N5 98.8(2) . . ?
C35 Re1 N5 174.0(2) . . ?
C37 Re1 N5 91.9(2) . . ?
C36 Re1 N4 173.5(2) . . ?
C35 Re1 N4 98.3(2) . . ?
C37 Re1 N4 94.8(2) . . ?
N5 Re1 N4 75.80(16) . . ?
C36 Re1 Cl1 93.83(19) . . ?
C35 Re1 Cl1 96.28(17) . . ?
C37 Re1 Cl1 175.22(19) . . ?
N5 Re1 Cl1 83.79(12) . . ?
N4 Re1 Cl1 82.13(12) . . ?
N1 P1 N3 120.1(2) . . ?
N1 P1 O1 111.1(2) . . ?
N3 P1 O1 106.0(2) . . ?
N1 P1 O2 105.9(2) . . ?
N3 P1 O2 110.8(2) . . ?
O1 P1 O2 101.39(19) . . ?
O3 P2 N2 112.3(2) . . ?
O3 P2 O4 103.4(2) . . ?
N2 P2 O4 105.3(2) . . ?
O3 P2 N1 106.8(2) . . ?
N2 P2 N1 117.2(3) . . ?
O4 P2 N1 111.1(2) . . ?
N2 P3 O5 113.4(2) . . ?
N2 P3 O6 103.8(2) . . ?
O5 P3 O6 103.6(2) . . ?
N2 P3 N3 117.7(3) . . ?
O5 P3 N3 105.2(2) . . ?
O6 P3 N3 112.5(2) . . ?
C9 N5 C10 118.3(5) . . ?
C9 N5 Re1 125.8(4) . . ?
C10 N5 Re1 115.2(4) . . ?
C4 N4 C5 118.9(5) . . ?
C4 N4 Re1 125.2(4) . . ?
C5 N4 Re1 114.4(3) . . ?
C31 C32 C33 119.9(6) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
P3 N2 P2 122.4(3) . . ?
C19 C18 C17 120.5(6) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C1 C2 C3 118.4(5) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C11 O3 P2 117.5(3) . . ?
C22 C21 C20 117.9(6) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C22 O4 P2 120.0(3) . . ?
C6 O2 P1 123.2(3) . . ?
C1 O1 P1 122.6(3) . . ?
C33 C34 C29 123.4(6) . . ?
C33 C34 O6 117.1(5) . . ?
C29 C34 O6 119.4(5) . . ?
C11 C16 C15 117.5(6) . . ?
C11 C16 C17 120.7(5) . . ?
C15 C16 C17 121.8(6) . . ?
P1 N1 P2 120.6(3) . . ?
C22 C17 C18 117.2(6) . . ?
C22 C17 C16 121.8(5) . . ?
C18 C17 C16 120.9(5) . . ?
C19 C20 C21 120.0(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
O37 C37 Re1 176.9(6) . . ?
Cl4 C90 Cl2 112.4(5) . . ?
Cl4 C90 Cl3 109.9(4) . . ?
Cl2 C90 Cl3 109.7(4) . . ?
Cl4 C90 H90 108.2 . . ?
Cl2 C90 H90 108.2 . . ?
Cl3 C90 H90 108.2 . . ?
O36 C36 Re1 178.5(6) . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C31 C30 C29 120.6(6) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C2 C1 C5 120.1(5) . . ?
C2 C1 O1 119.3(5) . . ?
C5 C1 O1 120.1(5) . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N5 C9 C8 122.5(5) . . ?
N5 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
O35 C35 Re1 178.5(6) . . ?
C16 C11 C12 122.7(5) . . ?
C16 C11 O3 119.2(5) . . ?
C12 C11 O3 118.1(5) . . ?
C13 C14 C15 120.6(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C13 C12 120.3(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
P1 N3 P3 119.7(3) . . ?
C26 C25 C24 120.0(5) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
N4 C5 C1 120.6(5) . . ?
N4 C5 C10 116.1(4) . . ?
C1 C5 C10 123.2(5) . . ?
C23 C28 C27 116.4(5) . . ?
C23 C28 C29 122.3(5) . . ?
C27 C28 C29 121.3(5) . . ?
C7 C6 C10 120.7(5) . . ?
C7 C6 O2 119.7(5) . . ?
C10 C6 O2 119.1(5) . . ?
C30 C31 C32 121.2(6) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C14 C15 C16 120.6(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C22 C21 123.3(6) . . ?
C17 C22 O4 118.8(5) . . ?
C21 C22 O4 117.7(5) . . ?
C23 O5 P3 119.5(3) . . ?
C24 C23 C28 123.3(5) . . ?
C24 C23 O5 117.8(5) . . ?
C28 C23 O5 118.8(5) . . ?
N5 C10 C6 120.4(5) . . ?
N5 C10 C5 115.6(5) . . ?
C6 C10 C5 123.9(5) . . ?
C34 O6 P3 121.2(3) . . ?
C23 C24 C25 118.7(6) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C34 C29 C30 116.8(5) . . ?
C34 C29 C28 121.6(5) . . ?
C30 C29 C28 121.6(5) . . ?
Cl10 C92 Cl9 110.5(4) . . ?
Cl10 C92 Cl8 112.2(4) . . ?
Cl9 C92 Cl8 110.5(4) . . ?
Cl10 C92 H92 107.8 . . ?
Cl9 C92 H92 107.8 . . ?
Cl8 C92 H92 107.8 . . ?
C13 C12 C11 118.4(6) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C26 C27 C28 121.7(6) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C18 C19 C20 121.1(6) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C34 C33 C32 118.2(6) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C6 C7 C8 117.8(5) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
Cl7 C91 Cl5 111.9(5) . . ?
Cl7 C91 Cl6 111.4(5) . . ?
Cl5 C91 Cl6 109.6(5) . . ?
Cl7 C91 H91 107.9 . . ?
Cl5 C91 H91 107.9 . . ?
Cl6 C91 H91 107.9 . . ?
N4 C4 C3 122.6(5) . . ?
N4 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
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 C36 1.907(6) . ?
Re1 C35 1.925(6) . ?
Re1 C37 1.940(7) . ?
Re1 N5 2.180(4) . ?
Re1 N4 2.192(4) . ?
Re1 Cl1 2.4731(14) . ?
P1 N1 1.560(5) . ?
P1 N3 1.567(5) . ?
P1 O1 1.588(4) . ?
P1 O2 1.603(4) . ?
P2 O3 1.576(4) . ?
P2 N2 1.576(5) . ?
P2 O4 1.581(4) . ?
P2 N1 1.586(5) . ?
P3 N2 1.572(5) . ?
P3 O5 1.577(4) . ?
P3 O6 1.581(4) . ?
P3 N3 1.594(4) . ?
N5 C9 1.340(7) . ?
N5 C10 1.353(6) . ?
N4 C4 1.340(7) . ?
N4 C5 1.352(7) . ?
C32 C31 1.379(10) . ?
C32 C33 1.387(9) . ?
C32 H32 0.9300 . ?
C18 C19 1.369(9) . ?
C18 C17 1.398(9) . ?
C18 H18 0.9300 . ?
C2 C1 1.375(8) . ?
C2 C3 1.388(8) . ?
C2 H2 0.9300 . ?
O3 C11 1.411(6) . ?
C21 C22 1.385(8) . ?
C21 C20 1.387(9) . ?
C21 H21 0.9300 . ?
O4 C22 1.407(7) . ?
O2 C6 1.390(6) . ?
O1 C1 1.386(6) . ?
C34 C33 1.377(8) . ?
C34 C29 1.392(8) . ?
C34 O6 1.405(7) . ?
C16 C11 1.377(8) . ?
C16 C15 1.394(8) . ?
C16 C17 1.476(8) . ?
O36 C36 1.162(7) . ?
C17 C22 1.379(8) . ?
C20 C19 1.379(10) . ?
C20 H20 0.9300 . ?
O35 C35 1.136(7) . ?
C37 O37 1.093(8) . ?
Cl10 C92 1.738(8) . ?
C90 Cl4 1.722(9) . ?
C90 Cl2 1.748(8) . ?
C90 Cl3 1.774(8) . ?
C90 H90 0.9800 . ?
C8 C9 1.372(8) . ?
C8 C7 1.374(8) . ?
C8 H8 0.9300 . ?
C3 C4 1.368(8) . ?
C3 H3 0.9300 . ?
C30 C31 1.373(9) . ?
C30 C29 1.398(8) . ?
C30 H30 0.9300 . ?
C1 C5 1.386(7) . ?
C26 C27 1.379(8) . ?
C26 C25 1.382(9) . ?
C26 H26 0.9300 . ?
C9 H9 0.9300 . ?
C11 C12 1.389(8) . ?
C14 C13 1.365(10) . ?
C14 C15 1.387(9) . ?
C14 H14 0.9300 . ?
C13 C12 1.384(9) . ?
C13 H13 0.9300 . ?
C25 C24 1.387(8) . ?
C25 H25 0.9300 . ?
C5 C10 1.473(7) . ?
C28 C23 1.388(8) . ?
C28 C27 1.394(8) . ?
C28 C29 1.474(8) . ?
C6 C7 1.372(8) . ?
C6 C10 1.381(8) . ?
C31 H31 0.9300 . ?
C15 H15 0.9300 . ?
O5 C23 1.420(6) . ?
C23 C24 1.372(8) . ?
Cl8 C92 1.754(8) . ?
C24 H24 0.9300 . ?
C92 Cl9 1.742(8) . ?
C92 H92 0.9800 . ?
C12 H12 0.9300 . ?
C27 H27 0.9300 . ?
C19 H19 0.9300 . ?
C33 H33 0.9300 . ?
C7 H7 0.9300 . ?
Cl7 C91 1.717(9) . ?
Cl6 C91 1.776(9) . ?
Cl5 C91 1.729(9) . ?
C91 H91 0.9800 . ?
C4 H4 0.9300 . ?
