#------------------------------------------------------------------------------
#$Date: 2021-05-04 01:04:40 +0300 (Tue, 04 May 2021) $
#$Revision: 264806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/07/4350794.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_4350794
loop_
_publ_author_name
'Weber, Jeremy E.'
'Hasanayn, Faraj'
'Fataftah, Majed'
'Mercado, Brandon Q.'
'Crabtree, Robert H.'
'Holland, Patrick L.'
_publ_section_title
;
 Electronic and Spin-State Effects on Dinitrogen Splitting to Nitrides in
 a Rhenium Pincer System.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6115
_journal_page_last               6124
_journal_paper_doi               10.1021/acs.inorgchem.0c03778
_journal_volume                  60
_journal_year                    2021
_chemical_formula_moiety         'C27 H47 Cl2 N2 P2 Re, 0.5(C7 H8)'
_chemical_formula_sum            'C30.5 H51 Cl2 N2 P2 Re'
_chemical_formula_weight         764.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.978(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.5539(4)
_cell_length_b                   12.7308(2)
_cell_length_c                   28.3182(7)
_cell_measurement_reflns_used    70362
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      66.9450
_cell_measurement_theta_min      2.3920
_cell_volume                     6666.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            119745
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.128
_diffrn_reflns_theta_max         67.128
_diffrn_reflns_theta_min         3.301
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    9.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5858
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0297P)²+15.5714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5808
_reflns_number_total             5858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic0c03778_si_003.cif
_cod_data_source_block           007a-19033
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C30.50 H51 Cl2 N2 P2 Re'
_cod_database_code               4350794
_shelx_shelxl_version_number     2014/7
_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_min   0.445
_shelx_estimated_absorpt_t_max   0.910
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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 0.58699(2) 0.57132(2) 0.64459(2) 0.01649(5) Uani 1 1 d . . . . .
Cl1 Cl 0.59140(3) 0.47068(5) 0.57543(2) 0.02380(12) Uani 1 1 d . . . . .
Cl2 Cl 0.57657(3) 0.67661(4) 0.71076(2) 0.02092(12) Uani 1 1 d . . . . .
N11 N 0.69298(11) 0.54773(17) 0.68141(8) 0.0196(4) Uani 1 1 d . . . . .
C11 C 0.72280(13) 0.7346(2) 0.67820(9) 0.0214(5) Uani 1 1 d . . . . .
H11A H 0.7635 0.7728 0.6725 0.026 Uiso 1 1 calc R U . . .
H11B H 0.7085 0.7727 0.7040 0.026 Uiso 1 1 calc R U . . .
C21 C 0.74530(13) 0.6250(2) 0.69521(9) 0.0212(5) Uani 1 1 d . . . . .
C31 C 0.80995(14) 0.5791(2) 0.72157(10) 0.0245(6) Uani 1 1 d . . . . .
H31 H 0.8550 0.6139 0.7355 0.029 Uiso 1 1 calc R U . . .
C41 C 0.79678(13) 0.4697(2) 0.72414(9) 0.0255(5) Uani 1 1 d . . . . .
H41 H 0.8316 0.4178 0.7400 0.031 Uiso 1 1 calc R U . . .
C51 C 0.72476(13) 0.4528(2) 0.69949(9) 0.0223(5) Uani 1 1 d . . . . .
C61 C 0.67603(13) 0.3585(2) 0.69127(10) 0.0240(5) Uani 1 1 d . . . . .
H61A H 0.6954 0.3071 0.7186 0.029 Uiso 1 1 calc R U . . .
H61B H 0.6729 0.3239 0.6593 0.029 Uiso 1 1 calc R U . . .
P12 P 0.64510(3) 0.72694(5) 0.61921(2) 0.01906(13) Uani 1 1 d . . . . .
C12 C 0.69250(13) 0.7079(2) 0.57080(9) 0.0244(5) Uani 1 1 d . . . . .
C22 C 0.74446(14) 0.6138(2) 0.58669(10) 0.0275(6) Uani 1 1 d . . . . .
H22A H 0.7832 0.6309 0.6177 0.041 Uiso 1 1 calc R U . . .
H22B H 0.7654 0.5983 0.5604 0.041 Uiso 1 1 calc R U . . .
H22C H 0.7178 0.5523 0.5921 0.041 Uiso 1 1 calc R U . . .
C32 C 0.63763(15) 0.6833(2) 0.51889(9) 0.0271(6) Uani 1 1 d . . . . .
H32A H 0.6039 0.6291 0.5222 0.041 Uiso 1 1 calc R U . . .
H32B H 0.6635 0.6579 0.4967 0.041 Uiso 1 1 calc R U . . .
H32C H 0.6107 0.7471 0.5048 0.041 Uiso 1 1 calc R U . . .
C42 C 0.73914(15) 0.8026(2) 0.56701(11) 0.0306(6) Uani 1 1 d . . . . .
H42A H 0.7078 0.8628 0.5531 0.046 Uiso 1 1 calc R U . . .
H42B H 0.7674 0.7850 0.5452 0.046 Uiso 1 1 calc R U . . .
H42C H 0.7720 0.8206 0.6003 0.046 Uiso 1 1 calc R U . . .
C52 C 0.60310(14) 0.8635(2) 0.60945(10) 0.0246(5) Uani 1 1 d . . . . .
C62 C 0.54639(15) 0.8711(2) 0.63605(10) 0.0288(6) Uani 1 1 d . . . . .
H62A H 0.5110 0.8144 0.6244 0.043 Uiso 1 1 calc R U . . .
H62B H 0.5217 0.9391 0.6286 0.043 Uiso 1 1 calc R U . . .
H62C H 0.5702 0.8646 0.6722 0.043 Uiso 1 1 calc R U . . .
C72 C 0.56312(16) 0.8848(2) 0.55399(10) 0.0315(6) Uani 1 1 d . . . . .
H72A H 0.5982 0.8891 0.5360 0.047 Uiso 1 1 calc R U . . .
H72B H 0.5367 0.9513 0.5505 0.047 Uiso 1 1 calc R U . . .
H72C H 0.5290 0.8276 0.5401 0.047 Uiso 1 1 calc R U . . .
C82 C 0.65921(16) 0.9500(2) 0.63138(11) 0.0304(6) Uani 1 1 d . . . . .
H82A H 0.6800 0.9405 0.6676 0.046 Uiso 1 1 calc R U . . .
H82B H 0.6357 1.0189 0.6242 0.046 Uiso 1 1 calc R U . . .
H82C H 0.6977 0.9458 0.6163 0.046 Uiso 1 1 calc R U . . .
P13 P 0.58487(3) 0.40408(5) 0.68982(2) 0.01954(13) Uani 1 1 d . . . . .
C13 C 0.52047(14) 0.2913(2) 0.66115(10) 0.0262(5) Uani 1 1 d . . . . .
C23 C 0.45111(14) 0.3002(2) 0.67555(11) 0.0331(6) Uani 1 1 d . . . . .
H23A H 0.4628 0.2879 0.7115 0.050 Uiso 1 1 calc R U . . .
H23B H 0.4159 0.2478 0.6570 0.050 Uiso 1 1 calc R U . . .
H23C H 0.4305 0.3707 0.6673 0.050 Uiso 1 1 calc R U . . .
C33 C 0.55442(16) 0.1829(2) 0.67685(12) 0.0369(7) Uani 1 1 d . . . . .
H33A H 0.5997 0.1777 0.6692 0.055 Uiso 1 1 calc R U . . .
H33B H 0.5209 0.1283 0.6586 0.055 Uiso 1 1 calc R U . . .
H33C H 0.5644 0.1734 0.7128 0.055 Uiso 1 1 calc R U . . .
C43 C 0.49681(17) 0.2973(2) 0.60419(11) 0.0377(7) Uani 1 1 d . . . . .
H43A H 0.4763 0.3668 0.5932 0.057 Uiso 1 1 calc R U . . .
H43B H 0.4603 0.2432 0.5898 0.057 Uiso 1 1 calc R U . . .
H43C H 0.5387 0.2857 0.5931 0.057 Uiso 1 1 calc R U . . .
C53 C 0.59513(14) 0.4112(2) 0.75898(10) 0.0248(5) Uani 1 1 d . . . . .
C63 C 0.66385(13) 0.4750(2) 0.78612(9) 0.0255(5) Uani 1 1 d . . . . .
H63A H 0.7067 0.4346 0.7866 0.038 Uiso 1 1 calc R U . . .
H63B H 0.6654 0.4893 0.8205 0.038 Uiso 1 1 calc R U . . .
H63C H 0.6630 0.5415 0.7685 0.038 Uiso 1 1 calc R U . . .
C73 C 0.60496(15) 0.3040(2) 0.78491(10) 0.0308(6) Uani 1 1 d . . . . .
H73A H 0.5603 0.2632 0.7718 0.046 Uiso 1 1 calc R U . . .
H73B H 0.6162 0.3140 0.8209 0.046 Uiso 1 1 calc R U . . .
H73C H 0.6447 0.2661 0.7786 0.046 Uiso 1 1 calc R U . . .
C83 C 0.53007(14) 0.4670(2) 0.76694(10) 0.0298(6) Uani 1 1 d . . . . .
H83A H 0.5241 0.5365 0.7512 0.045 Uiso 1 1 calc R U . . .
H83B H 0.5384 0.4748 0.8028 0.045 Uiso 1 1 calc R U . . .
H83C H 0.4863 0.4252 0.7519 0.045 Uiso 1 1 calc R U . . .
N14 N 0.47138(11) 0.59496(17) 0.60684(8) 0.0201(4) Uani 1 1 d . . . . .
C14 C 0.44320(14) 0.6084(2) 0.55699(10) 0.0304(6) Uani 1 1 d . . . . .
H14 H 0.4750 0.6088 0.5378 0.036 Uiso 1 1 calc R U . . .
C24 C 0.37061(17) 0.6217(4) 0.53286(11) 0.0532(10) Uani 1 1 d . . . . .
H24 H 0.3528 0.6306 0.4976 0.064 Uiso 1 1 calc R U . . .
C34 C 0.32340(16) 0.6221(4) 0.56027(12) 0.0584(11) Uani 1 1 d . . . . .
H34 H 0.2729 0.6313 0.5442 0.070 Uiso 1 1 calc R U . . .
C44 C 0.35101(14) 0.6090(3) 0.61091(11) 0.0343(6) Uani 1 1 d . . . . .
H44 H 0.3200 0.6095 0.6307 0.041 Uiso 1 1 calc R U . . .
C54 C 0.42438(14) 0.5950(2) 0.63267(10) 0.0240(5) Uani 1 1 d . . . . .
H54 H 0.4429 0.5848 0.6678 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6424(7) 1.0635(10) 0.4388(5) 0.100(4) Uani 0.5 1 d . U P A -1
H10A H 0.6487 1.0790 0.4065 0.149 Uiso 0.5 1 calc R U P A -1
H10B H 0.6034 1.1070 0.4428 0.149 Uiso 0.5 1 calc R U P A -1
H10C H 0.6302 0.9891 0.4400 0.149 Uiso 0.5 1 calc R U P A -1
C70 C 0.7796(4) 1.0852(6) 0.4750(2) 0.083(3) Uani 0.5 1 d G U P A -1
H70 H 0.7849 1.0731 0.4433 0.099 Uiso 0.5 1 calc R U P A -1
C20 C 0.7111(3) 1.0870(4) 0.4798(2) 0.068(2) Uani 0.5 1 d G U P A -1
C30 C 0.7034(3) 1.1047(6) 0.5263(3) 0.082(3) Uani 0.5 1 d G U P A -1
H30 H 0.6566 1.1059 0.5296 0.098 Uiso 0.5 1 calc R U P A -1
C40 C 0.7642(4) 1.1206(6) 0.5679(2) 0.072(2) Uani 0.5 1 d G U P A -1
H40 H 0.7589 1.1327 0.5997 0.086 Uiso 0.5 1 calc R U P A -1
C50 C 0.8327(3) 1.1189(6) 0.5631(3) 0.103(4) Uani 0.5 1 d G U P A -1
H50 H 0.8742 1.1298 0.5915 0.123 Uiso 0.5 1 calc R U P A -1
C60 C 0.8404(3) 1.1012(7) 0.5167(3) 0.095(3) Uani 0.5 1 d G U P A -1
H60 H 0.8872 1.1000 0.5134 0.114 Uiso 0.5 1 calc R U P A -1
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'
P P 0.2955 0.4335 '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_
_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
N11 Re1 N14 178.13(8) . . ?
N11 Re1 Cl1 92.25(6) . . ?
N14 Re1 Cl1 88.86(6) . . ?
N11 Re1 Cl2 90.78(6) . . ?
N14 Re1 Cl2 88.14(6) . . ?
Cl1 Re1 Cl2 176.75(2) . . ?
N11 Re1 P13 78.06(6) . . ?
N14 Re1 P13 100.47(6) . . ?
Cl1 Re1 P13 88.51(2) . . ?
Cl2 Re1 P13 93.26(2) . . ?
N11 Re1 P12 77.30(6) . . ?
N14 Re1 P12 104.16(6) . . ?
Cl1 Re1 P12 92.80(2) . . ?
Cl2 Re1 P12 86.73(2) . . ?
P13 Re1 P12 155.36(2) . . ?
C51 N11 C21 108.4(2) . . ?
C51 N11 Re1 125.84(17) . . ?
C21 N11 Re1 125.62(17) . . ?
C21 C11 P12 108.02(17) . . ?
C21 C11 H11A 110.1 . . ?
P12 C11 H11A 110.1 . . ?
C21 C11 H11B 110.1 . . ?
P12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
C31 C21 N11 108.5(2) . . ?
C31 C21 C11 134.1(2) . . ?
N11 C21 C11 117.4(2) . . ?
C21 C31 C41 107.1(2) . . ?
C21 C31 H31 126.4 . . ?
C41 C31 H31 126.4 . . ?
C51 C41 C31 107.5(2) . . ?
C51 C41 H41 126.2 . . ?
C31 C41 H41 126.2 . . ?
C41 C51 N11 108.4(2) . . ?
C41 C51 C61 134.4(2) . . ?
N11 C51 C61 117.1(2) . . ?
C51 C61 P13 107.96(17) . . ?
C51 C61 H61A 110.1 . . ?
P13 C61 H61A 110.1 . . ?
C51 C61 H61B 110.1 . . ?
P13 C61 H61B 110.1 . . ?
H61A C61 H61B 108.4 . . ?
C11 P12 C12 101.93(11) . . ?
C11 P12 C52 105.69(12) . . ?
C12 P12 C52 107.45(11) . . ?
C11 P12 Re1 95.63(8) . . ?
C12 P12 Re1 118.59(9) . . ?
C52 P12 Re1 123.36(8) . . ?
C42 C12 C22 106.3(2) . . ?
C42 C12 C32 109.7(2) . . ?
C22 C12 C32 108.0(2) . . ?
C42 C12 P12 112.90(18) . . ?
C22 C12 P12 108.56(17) . . ?
C32 C12 P12 111.18(17) . . ?
C12 C22 H22A 109.5 . . ?
C12 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C12 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C32 H32A 109.5 . . ?
C12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C42 H42A 109.5 . . ?
C12 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C12 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C62 C52 C72 106.4(2) . . ?
C62 C52 C82 107.0(2) . . ?
C72 C52 C82 110.3(2) . . ?
C62 C52 P12 109.43(17) . . ?
C72 C52 P12 111.23(18) . . ?
C82 C52 P12 112.23(18) . . ?
C52 C62 H62A 109.5 . . ?
C52 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C52 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C52 C72 H72A 109.5 . . ?
C52 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C52 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C52 C82 H82A 109.5 . . ?
C52 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C52 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C61 P13 C53 102.25(12) . . ?
C61 P13 C13 105.61(12) . . ?
C53 P13 C13 107.92(12) . . ?
C61 P13 Re1 95.85(8) . . ?
C53 P13 Re1 118.28(9) . . ?
C13 P13 Re1 122.90(9) . . ?
C43 C13 C33 107.7(2) . . ?
C43 C13 C23 106.6(2) . . ?
C33 C13 C23 109.0(2) . . ?
C43 C13 P13 110.04(18) . . ?
C33 C13 P13 112.97(18) . . ?
C23 C13 P13 110.32(19) . . ?
C13 C23 H23A 109.5 . . ?
C13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C33 H33A 109.5 . . ?
C13 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C13 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 C43 H43A 109.5 . . ?
C13 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C13 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C73 C53 C83 108.8(2) . . ?
C73 C53 C63 106.1(2) . . ?
C83 C53 C63 108.2(2) . . ?
C73 C53 P13 113.87(19) . . ?
C83 C53 P13 110.95(18) . . ?
C63 C53 P13 108.69(17) . . ?
C53 C63 H63A 109.5 . . ?
C53 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C53 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C53 C73 H73A 109.5 . . ?
C53 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C53 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C53 C83 H83A 109.5 . . ?
C53 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C53 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C54 N14 C14 116.7(2) . . ?
C54 N14 Re1 120.94(17) . . ?
C14 N14 Re1 122.35(17) . . ?
N14 C14 C24 122.8(3) . . ?
N14 C14 H14 118.6 . . ?
C24 C14 H14 118.6 . . ?
C14 C24 C34 119.5(3) . . ?
C14 C24 H24 120.3 . . ?
C34 C24 H24 120.3 . . ?
C44 C34 C24 118.6(3) . . ?
C44 C34 H34 120.7 . . ?
C24 C34 H34 120.7 . . ?
C34 C44 C54 118.9(3) . . ?
C34 C44 H44 120.5 . . ?
C54 C44 H44 120.5 . . ?
N14 C54 C44 123.5(3) . . ?
N14 C54 H54 118.2 . . ?
C44 C54 H54 118.2 . . ?
C20 C10 H10A 109.5 . . ?
C20 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C20 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 C70 C60 120.0 . . ?
C20 C70 H70 120.0 . . ?
C60 C70 H70 120.0 . . ?
C70 C20 C30 120.0 . . ?
C70 C20 C10 124.8(7) . . ?
C30 C20 C10 115.0(7) . . ?
C20 C30 C40 120.0 . . ?
C20 C30 H30 120.0 . . ?
C40 C30 H30 120.0 . . ?
C30 C40 C50 120.0 . . ?
C30 C40 H40 120.0 . . ?
C50 C40 H40 120.0 . . ?
C60 C50 C40 120.0 . . ?
C60 C50 H50 120.0 . . ?
C40 C50 H50 120.0 . . ?
C50 C60 C70 120.0 . . ?
C50 C60 H60 120.0 . . ?
C70 C60 H60 120.0 . . ?
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 N11 2.017(2) . ?
Re1 N14 2.184(2) . ?
Re1 Cl1 2.3653(6) . ?
Re1 Cl2 2.3661(5) . ?
Re1 P13 2.4919(6) . ?
Re1 P12 2.5028(6) . ?
N11 C51 1.379(3) . ?
N11 C21 1.381(3) . ?
C11 C21 1.495(4) . ?
C11 P12 1.860(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C21 C31 1.372(4) . ?
C31 C41 1.423(4) . ?
C31 H31 0.9500 . ?
C41 C51 1.370(4) . ?
C41 H41 0.9500 . ?
C51 C61 1.503(4) . ?
C61 P13 1.863(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
P12 C12 1.904(2) . ?
P12 C52 1.904(3) . ?
C12 C42 1.537(4) . ?
C12 C22 1.540(4) . ?
C12 C32 1.544(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C52 C62 1.533(4) . ?
C52 C72 1.534(4) . ?
C52 C82 1.536(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
P13 C53 1.905(3) . ?
P13 C13 1.908(3) . ?
C13 C43 1.529(4) . ?
C13 C33 1.533(4) . ?
C13 C23 1.542(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C53 C73 1.533(4) . ?
C53 C83 1.536(4) . ?
C53 C63 1.544(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
N14 C54 1.348(3) . ?
N14 C14 1.349(3) . ?
C14 C24 1.371(4) . ?
C14 H14 0.9500 . ?
C24 C34 1.386(5) . ?
C24 H24 0.9500 . ?
C34 C44 1.368(5) . ?
C34 H34 0.9500 . ?
C44 C54 1.377(4) . ?
C44 H44 0.9500 . ?
C54 H54 0.9500 . ?
C10 C20 1.493(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C70 C20 1.3900 . ?
C70 C60 1.3900 . ?
C70 H70 0.9500 . ?
C20 C30 1.3900 . ?
C30 C40 1.3900 . ?
C30 H30 0.9500 . ?
C40 C50 1.3900 . ?
C40 H40 0.9500 . ?
C50 C60 1.3900 . ?
C50 H50 0.9500 . ?
C60 H60 0.9500 . ?
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
C51 N11 C21 C31 0.4(3) . . . . ?
Re1 N11 C21 C31 177.12(17) . . . . ?
C51 N11 C21 C11 178.5(2) . . . . ?
Re1 N11 C21 C11 -4.8(3) . . . . ?
P12 C11 C21 C31 149.7(3) . . . . ?
P12 C11 C21 N11 -27.7(3) . . . . ?
N11 C21 C31 C41 -0.1(3) . . . . ?
C11 C21 C31 C41 -177.7(3) . . . . ?
C21 C31 C41 C51 -0.2(3) . . . . ?
C31 C41 C51 N11 0.5(3) . . . . ?
C31 C41 C51 C61 -175.7(3) . . . . ?
C21 N11 C51 C41 -0.5(3) . . . . ?
Re1 N11 C51 C41 -177.24(17) . . . . ?
C21 N11 C51 C61 176.3(2) . . . . ?
Re1 N11 C51 C61 -0.3(3) . . . . ?
C41 C51 C61 P13 146.1(3) . . . . ?
N11 C51 C61 P13 -29.8(3) . . . . ?
C21 C11 P12 C12 -83.06(18) . . . . ?
C21 C11 P12 C52 164.74(16) . . . . ?
C21 C11 P12 Re1 37.76(16) . . . . ?
C51 C61 P13 C53 -83.07(19) . . . . ?
C51 C61 P13 C13 164.13(17) . . . . ?
C51 C61 P13 Re1 37.57(17) . . . . ?
C54 N14 C14 C24 0.0(5) . . . . ?
Re1 N14 C14 C24 179.0(3) . . . . ?
N14 C14 C24 C34 0.4(6) . . . . ?
C14 C24 C34 C44 -0.1(7) . . . . ?
C24 C34 C44 C54 -0.6(6) . . . . ?
C14 N14 C54 C44 -0.7(4) . . . . ?
Re1 N14 C54 C44 -179.7(2) . . . . ?
C34 C44 C54 N14 1.0(5) . . . . ?
C60 C70 C20 C30 0.0 . . . . ?
C60 C70 C20 C10 -175.5(6) . . . . ?
C70 C20 C30 C40 0.0 . . . . ?
C10 C20 C30 C40 175.9(6) . . . . ?
C20 C30 C40 C50 0.0 . . . . ?
C30 C40 C50 C60 0.0 . . . . ?
C40 C50 C60 C70 0.0 . . . . ?
C20 C70 C60 C50 0.0 . . . . ?
