#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:30:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179848 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014428.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_7014428
loop_
_publ_author_name
'Jiang, Yanfeng'
'Blacque, Olivier'
'Berke, Heinz'
_publ_section_title
;
 Probing the catalytic potential of chloro nitrosyl rhenium(i)
 complexes
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2578
_journal_paper_doi               10.1039/c0dt00842g
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration und
_chemical_formula_moiety         'C38 H69 Cl2 N2 O P2 Re'
_chemical_formula_sum            'C38 H69 Cl2 N2 O P2 Re'
_chemical_formula_weight         889
_chemical_name_systematic
;
(Acetonitrile)(dichloro)(nitrosyl)bis(tricyclohexylphosphane)rhenium(I)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.074(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5051(1)
_cell_length_b                   16.2268(1)
_cell_length_c                   13.0872(1)
_cell_measurement_reflns_used    40511
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      37.56
_cell_measurement_theta_min      2.48
_cell_volume                     2010.63(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.32.4
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.32.4
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.32.4
;
_computing_molecular_graphics
; ORTEP-3 for Windows, Version 2.01.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material
; WinGX -- An integrated system of Windows programs for the solution,
refinment and analysis of single crystal X-ray diffraction data,
Version 1.80.00.
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
SHELXL97. Program for crystal structure refinement.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
PLATON for Windows, Version 1.12.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
;
_computing_structure_refinement
; SHELXL97. Program for crystal structure refinement.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_solution
; SHELXS97. Program for Crystal Structure solution.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
; Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_unetI/netI     0.028
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63043
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.265
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis Software system, Oxford Diffraction Ltd.,
Version 1.171.32.4
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.974
_refine_diff_density_min         -1.35
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881: 7417 Friedel pairs'
_refine_ls_abs_structure_Flack   0.521(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         15310
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0175P)²+4.7280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                13893
_reflns_number_total             15310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00842G.TXT
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7014428
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.506772(12) 0.04678(4) 0.247142(10) 0.01717(3) Uani 1 1 d D . .
P1 P 0.53989(9) 0.14507(6) 0.39502(7) 0.01557(16) Uani 1 1 d . A .
P2 P 0.46340(9) -0.04706(6) 0.09481(7) 0.01734(17) Uani 1 1 d . A .
Cl1 Cl 0.26916(10) 0.01605(7) 0.28795(9) 0.0327(2) Uani 1 1 d . A .
N2 N 0.7091(2) 0.0738(2) 0.2050(2) 0.0259(7) Uani 1 1 d D A .
C1 C 0.8224(3) 0.0884(3) 0.1866(3) 0.0357(9) Uani 1 1 d D . .
C2 C 0.9618(5) 0.1101(4) 0.1665(4) 0.0468(12) Uani 1 1 d . A .
H2A H 0.976 0.168 0.1784 0.061 Uiso 1 1 calc R . .
H2B H 0.9755 0.0975 0.0964 0.061 Uiso 1 1 calc R . .
H2C H 1.0281 0.0794 0.2111 0.061 Uiso 1 1 calc R . .
Cl21 Cl 0.42482(15) 0.16613(9) 0.14925(10) 0.0241(2) Uani 0.747(3) 1 d P A 1
N11 N 0.5837(5) -0.0370(3) 0.3181(4) 0.0236(7) Uani 0.747(3) 1 d P A 1
O11 O 0.6423(6) -0.0918(3) 0.3642(4) 0.0349(8) Uani 0.747(3) 1 d P A 1
Cl22 Cl 0.5926(5) -0.0703(3) 0.3414(4) 0.0241(2) Uani 0.253(3) 1 d P A 2
N12 N 0.4263(15) 0.1305(10) 0.1805(11) 0.0236(7) Uani 0.253(3) 1 d P A 2
O12 O 0.3715(16) 0.1886(10) 0.1277(11) 0.0349(8) Uani 0.253(3) 1 d P A 2
C3 C 0.6504(4) 0.1045(2) 0.5080(3) 0.0189(6) Uani 1 1 d . . .
H3 H 0.661 0.1493 0.5583 0.025 Uiso 1 1 calc R A .
C4 C 0.8001(4) 0.0812(3) 0.4820(3) 0.0256(8) Uani 1 1 d . A .
H4A H 0.7947 0.0361 0.4331 0.033 Uiso 1 1 calc R . .
H4B H 0.8433 0.1279 0.4508 0.033 Uiso 1 1 calc R . .
C5 C 0.8906(4) 0.0554(6) 0.5791(3) 0.0324(13) Uani 1 1 d . . .
H5A H 0.9 0.1015 0.6265 0.042 Uiso 1 1 calc R A .
H5B H 0.9843 0.0403 0.5617 0.042 Uiso 1 1 calc R . .
C6 C 0.8235(5) -0.0179(3) 0.6309(4) 0.0390(11) Uani 1 1 d . A .
H6A H 0.8802 -0.032 0.6937 0.051 Uiso 1 1 calc R . .
H6B H 0.8209 -0.0653 0.5857 0.051 Uiso 1 1 calc R . .
C7 C 0.6720(4) 0.0039(3) 0.6556(3) 0.0313(9) Uani 1 1 d . . .
H7A H 0.6285 -0.0441 0.6838 0.041 Uiso 1 1 calc R A .
H7B H 0.6759 0.0472 0.707 0.041 Uiso 1 1 calc R . .
C8 C 0.5819(4) 0.0328(3) 0.5600(3) 0.0256(11) Uani 1 1 d . A .
H8A H 0.5683 -0.0127 0.5121 0.033 Uiso 1 1 calc R . .
H8B H 0.4898 0.0496 0.5789 0.033 Uiso 1 1 calc R . .
C9 C 0.6161(4) 0.2498(3) 0.3706(3) 0.0268(8) Uani 1 1 d . . .
H9 H 0.5342 0.2823 0.3436 0.035 Uiso 1 1 calc R A .
C10 C 0.6727(5) 0.2964(3) 0.4670(3) 0.0279(8) Uani 1 1 d . A .
H10A H 0.6008 0.2974 0.5152 0.036 Uiso 1 1 calc R . .
H10B H 0.7542 0.2674 0.4992 0.036 Uiso 1 1 calc R . .
C11 C 0.7150(6) 0.3845(3) 0.4435(4) 0.0417(12) Uani 1 1 d . . .
H11A H 0.6302 0.4162 0.4242 0.054 Uiso 1 1 calc R A .
H11B H 0.761 0.4089 0.5053 0.054 Uiso 1 1 calc R . .
C12 C 0.8091(5) 0.3908(3) 0.3619(4) 0.0364(9) Uani 1 1 d . A .
H12A H 0.9007 0.3685 0.386 0.047 Uiso 1 1 calc R . .
H12B H 0.8219 0.4485 0.3454 0.047 Uiso 1 1 calc R . .
C13 C 0.7525(5) 0.3448(3) 0.2643(4) 0.0330(9) Uani 1 1 d . . .
H13A H 0.8234 0.3454 0.2154 0.043 Uiso 1 1 calc R A .
H13B H 0.6692 0.3727 0.2334 0.043 Uiso 1 1 calc R . .
C14 C 0.7148(4) 0.2546(2) 0.2885(3) 0.0287(7) Uani 1 1 d . A .
H14A H 0.6715 0.2286 0.2268 0.037 Uiso 1 1 calc R . .
H14B H 0.8006 0.2246 0.3101 0.037 Uiso 1 1 calc R . .
C15 C 0.3696(4) 0.1691(2) 0.4487(3) 0.0198(7) Uani 1 1 d . . .
H15 H 0.3239 0.1157 0.4566 0.026 Uiso 1 1 calc R A .
C16 C 0.3767(4) 0.2099(3) 0.5568(3) 0.0252(8) Uani 1 1 d . A .
H16A H 0.4416 0.1795 0.6043 0.033 Uiso 1 1 calc R . .
H16B H 0.4109 0.266 0.553 0.033 Uiso 1 1 calc R . .
C17 C 0.2293(5) 0.2096(3) 0.5946(4) 0.0341(11) Uani 1 1 d . . .
H17A H 0.1997 0.153 0.6034 0.044 Uiso 1 1 calc R A .
H17B H 0.2332 0.2363 0.6611 0.044 Uiso 1 1 calc R . .
C18 C 0.1215(4) 0.2526(3) 0.5225(4) 0.0344(10) Uani 1 1 d . A .
H18A H 0.1424 0.3111 0.5219 0.045 Uiso 1 1 calc R . .
H18B H 0.0286 0.2457 0.5466 0.045 Uiso 1 1 calc R . .
C19 C 0.1207(4) 0.2183(4) 0.4132(4) 0.0350(10) Uani 1 1 d . . .
H19A H 0.0843 0.1624 0.4119 0.045 Uiso 1 1 calc R A .
H19B H 0.0579 0.2514 0.3674 0.045 Uiso 1 1 calc R . .
C20 C 0.2670(4) 0.2182(3) 0.3751(3) 0.0264(8) Uani 1 1 d . A .
H20A H 0.3005 0.2744 0.3702 0.034 Uiso 1 1 calc R . .
H20B H 0.2627 0.1938 0.3072 0.034 Uiso 1 1 calc R . .
C21 C 0.6314(4) -0.0754(2) 0.0398(3) 0.0196(7) Uani 1 1 d . . .
H21 H 0.6812 -0.0231 0.0328 0.025 Uiso 1 1 calc R A .
C22 C 0.7293(4) -0.1268(3) 0.1139(3) 0.0306(9) Uani 1 1 d . A .
H22A H 0.6912 -0.182 0.1191 0.04 Uiso 1 1 calc R . .
H22B H 0.7354 -0.102 0.1816 0.04 Uiso 1 1 calc R . .
C23 C 0.8769(5) -0.1314(4) 0.0757(4) 0.0437(13) Uani 1 1 d . . .
H23A H 0.9179 -0.0766 0.077 0.057 Uiso 1 1 calc R A .
H23B H 0.9367 -0.166 0.1217 0.057 Uiso 1 1 calc R . .
C24 C 0.8736(5) -0.1658(4) -0.0324(4) 0.0419(12) Uani 1 1 d . A .
H24A H 0.8437 -0.223 -0.0323 0.055 Uiso 1 1 calc R . .
H24B H 0.9679 -0.1639 -0.0552 0.055 Uiso 1 1 calc R . .
C25 C 0.7732(5) -0.1171(3) -0.1066(3) 0.0308(9) Uani 1 1 d . . .
H25A H 0.768 -0.1426 -0.1739 0.04 Uiso 1 1 calc R A .
H25B H 0.8084 -0.0614 -0.1128 0.04 Uiso 1 1 calc R . .
C26 C 0.6231(4) -0.1145(3) -0.0673(3) 0.0267(8) Uani 1 1 d . A .
H26A H 0.56 -0.0826 -0.1143 0.035 Uiso 1 1 calc R . .
H26B H 0.5858 -0.17 -0.0644 0.035 Uiso 1 1 calc R . .
C27 C 0.3621(5) -0.1420(3) 0.1188(3) 0.0278(8) Uani 1 1 d . . .
H27 H 0.2652 -0.1212 0.1183 0.036 Uiso 1 1 calc R A .
C28 C 0.3493(5) -0.2058(3) 0.0334(3) 0.0316(9) Uani 1 1 d . A .
H28A H 0.3219 -0.1785 -0.0312 0.041 Uiso 1 1 calc R . .
H28B H 0.4408 -0.2312 0.0282 0.041 Uiso 1 1 calc R . .
C29 C 0.2431(6) -0.2720(3) 0.0508(4) 0.0453(13) Uani 1 1 d . . .
H29A H 0.1492 -0.2485 0.0397 0.059 Uiso 1 1 calc R A .
H29B H 0.2505 -0.3149 0 0.059 Uiso 1 1 calc R . .
C30 C 0.2590(5) -0.3106(3) 0.1553(4) 0.0384(10) Uani 1 1 d . A .
H30A H 0.3434 -0.3445 0.1619 0.05 Uiso 1 1 calc R . .
H30B H 0.1784 -0.3458 0.1639 0.05 Uiso 1 1 calc R . .
C31 C 0.2694(5) -0.2452(3) 0.2378(3) 0.0332(9) Uani 1 1 d . . .
H31A H 0.2886 -0.2714 0.3041 0.043 Uiso 1 1 calc R A .
H31B H 0.1793 -0.2171 0.2375 0.043 Uiso 1 1 calc R . .
C32 C 0.3853(5) -0.1815(3) 0.2232(3) 0.0363(9) Uani 1 1 d . A .
H32A H 0.3846 -0.1395 0.2758 0.047 Uiso 1 1 calc R . .
H32B H 0.4769 -0.2084 0.2301 0.047 Uiso 1 1 calc R . .
C33 C 0.3544(4) -0.0054(3) -0.0184(3) 0.0214(7) Uani 1 1 d . . .
H33 H 0.3408 -0.051 -0.0674 0.028 Uiso 1 1 calc R A .
C34 C 0.4259(4) 0.0641(2) -0.0745(3) 0.0243(9) Uani 1 1 d . A .
H34A H 0.5181 0.0459 -0.0917 0.032 Uiso 1 1 calc R . .
H34B H 0.4391 0.1116 -0.0298 0.032 Uiso 1 1 calc R . .
C35 C 0.3352(5) 0.0884(3) -0.1730(4) 0.0353(10) Uani 1 1 d . . .
H35A H 0.3797 0.1338 -0.206 0.046 Uiso 1 1 calc R A .
H35B H 0.3288 0.0421 -0.2202 0.046 Uiso 1 1 calc R . .
C36 C 0.1870(5) 0.1137(4) -0.1489(4) 0.0424(12) Uani 1 1 d . A .
H36A H 0.1929 0.1635 -0.1076 0.055 Uiso 1 1 calc R . .
H36B H 0.1303 0.1259 -0.2123 0.055 Uiso 1 1 calc R . .
C37 C 0.1167(3) 0.0474(8) -0.0924(3) 0.0348(8) Uani 1 1 d . . .
H37A H 0.1006 -0.0002 -0.1368 0.045 Uiso 1 1 calc R A .
H37B H 0.0256 0.067 -0.0746 0.045 Uiso 1 1 calc R . .
C38 C 0.2064(4) 0.0215(3) 0.0058(3) 0.0278(8) Uani 1 1 d . A .
H38A H 0.2141 0.0673 0.0535 0.036 Uiso 1 1 calc R . .
H38B H 0.1603 -0.0237 0.0381 0.036 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 0 '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 0.006 '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 7.231 '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
N12 Re1 N11 177.8(5) . . ?
N12 Re1 N2 94.4(4) . . ?
N11 Re1 N2 87.31(17) . . ?
N12 Re1 Cl22 174.2(5) . . ?
N11 Re1 Cl22 4.4(2) . . ?
N2 Re1 Cl22 91.34(14) . . ?
N12 Re1 Cl21 7.1(4) . . ?
N11 Re1 Cl21 174.43(15) . . ?
N2 Re1 Cl21 87.29(10) . . ?
Cl22 Re1 Cl21 178.59(12) . . ?
N12 Re1 Cl1 84.0(4) . . ?
N11 Re1 Cl1 94.37(15) . . ?
N2 Re1 Cl1 177.46(10) . . ?
Cl22 Re1 Cl1 90.29(11) . . ?
Cl21 Re1 Cl1 91.08(5) . . ?
N12 Re1 P1 84.8(5) . . ?
N11 Re1 P1 93.79(15) . . ?
N2 Re1 P1 90.84(9) . . ?
Cl22 Re1 P1 95.40(10) . . ?
Cl21 Re1 P1 84.94(5) . . ?
Cl1 Re1 P1 90.95(3) . . ?
N12 Re1 P2 92.4(5) . . ?
N11 Re1 P2 88.96(16) . . ?
N2 Re1 P2 90.45(9) . . ?
Cl22 Re1 P2 87.26(12) . . ?
Cl21 Re1 P2 92.44(4) . . ?
Cl1 Re1 P2 87.67(4) . . ?
P1 Re1 P2 177.02(5) . . ?
C3 P1 C15 102.93(17) . . ?
C3 P1 C9 104.81(18) . . ?
C15 P1 C9 103.57(18) . . ?
C3 P1 Re1 114.37(13) . . ?
C15 P1 Re1 111.76(13) . . ?
C9 P1 Re1 117.81(13) . . ?
C33 P2 C27 100.09(19) . . ?
C33 P2 C21 102.57(16) . . ?
C27 P2 C21 109.6(2) . . ?
C33 P2 Re1 116.92(14) . . ?
C27 P2 Re1 114.79(13) . . ?
C21 P2 Re1 111.70(13) . . ?
C1 N2 Re1 176.8(3) . . ?
N2 C1 C2 177.2(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O11 N11 Re1 176.4(5) . . ?
O12 N12 Re1 176.3(12) . . ?
C8 C3 C4 110.6(3) . . ?
C8 C3 P1 113.1(2) . . ?
C4 C3 P1 112.4(3) . . ?
C8 C3 H3 106.8 . . ?
C4 C3 H3 106.8 . . ?
P1 C3 H3 106.8 . . ?
C5 C4 C3 110.3(3) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 110.7(4) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C7 110.3(4) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 111.4(4) . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108 . . ?
C3 C8 C7 111.7(3) . . ?
C3 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C3 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C14 C9 C10 111.8(3) . . ?
C14 C9 P1 116.5(3) . . ?
C10 C9 P1 114.8(3) . . ?
C14 C9 H9 104 . . ?
C10 C9 H9 104 . . ?
P1 C9 H9 104 . . ?
C11 C10 C9 112.2(4) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 113.8(4) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 112.5(4) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 111.2(4) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108 . . ?
C9 C14 C13 111.7(3) . . ?
C9 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C9 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C20 C15 C16 108.9(3) . . ?
C20 C15 P1 113.5(3) . . ?
C16 C15 P1 117.5(3) . . ?
C20 C15 H15 105.2 . . ?
C16 C15 H15 105.2 . . ?
P1 C15 H15 105.2 . . ?
C17 C16 C15 109.0(3) . . ?
C17 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C18 C17 C16 112.9(4) . . ?
C18 C17 H17A 109 . . ?
C16 C17 H17A 109 . . ?
C18 C17 H17B 109 . . ?
C16 C17 H17B 109 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 111.3(4) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108 . . ?
C20 C19 C18 112.2(4) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C15 110.2(3) . . ?
C19 C20 H20A 109.6 . . ?
C15 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C15 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C26 109.4(3) . . ?
C22 C21 P2 112.5(2) . . ?
C26 C21 P2 118.6(3) . . ?
C22 C21 H21 105 . . ?
C26 C21 H21 105 . . ?
P2 C21 H21 105 . . ?
C21 C22 C23 110.0(4) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 112.2(4) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 111.3(4) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108 . . ?
C24 C25 C26 110.1(4) . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
C21 C26 C25 109.8(3) . . ?
C21 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C21 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C32 C27 C28 111.8(4) . . ?
C32 C27 P2 118.0(3) . . ?
C28 C27 P2 116.7(3) . . ?
C32 C27 H27 102.4 . . ?
C28 C27 H27 102.4 . . ?
P2 C27 H27 102.4 . . ?
C29 C28 C27 112.7(4) . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 114.9(4) . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 C31 110.7(4) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 112.7(4) . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C27 C32 C31 110.5(4) . . ?
C27 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C27 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C38 C33 C34 110.0(3) . . ?
C38 C33 P2 113.4(3) . . ?
C34 C33 P2 114.2(3) . . ?
C38 C33 H33 106.2 . . ?
C34 C33 H33 106.2 . . ?
P2 C33 H33 106.2 . . ?
C33 C34 C35 110.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 110.8(4) . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C37 C36 C35 111.6(5) . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108 . . ?
C36 C37 C38 111.8(5) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C33 C38 C37 110.9(3) . . ?
C33 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108 . . ?
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 N12 1.753(17) . ?
Re1 N11 1.768(6) . ?
Re1 N2 2.0935(17) . ?
Re1 Cl22 2.370(6) . ?
Re1 Cl21 2.4129(17) . ?
Re1 Cl1 2.4183(10) . ?
Re1 P1 2.5062(11) . ?
Re1 P2 2.5134(12) . ?
P1 C3 1.857(4) . ?
P1 C15 1.861(3) . ?
P1 C9 1.886(4) . ?
P2 C33 1.858(4) . ?
P2 C27 1.858(4) . ?
P2 C21 1.866(3) . ?
N2 C1 1.149(4) . ?
C1 C2 1.417(5) . ?
C2 H2A 0.96 . ?
C2 H2B 0.96 . ?
C2 H2C 0.96 . ?
N11 O11 1.185(8) . ?
N12 O12 1.25(2) . ?
C3 C8 1.524(6) . ?
C3 C4 1.538(5) . ?
C3 H3 0.98 . ?
C4 C5 1.529(6) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C5 C6 1.536(10) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C6 C7 1.545(6) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 C8 1.526(6) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 C14 1.490(5) . ?
C9 C10 1.527(6) . ?
C9 H9 0.98 . ?
C10 C11 1.524(7) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 C12 1.456(7) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 C13 1.535(6) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 C14 1.545(6) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 C20 1.532(5) . ?
C15 C16 1.558(5) . ?
C15 H15 0.98 . ?
C16 C17 1.527(6) . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C17 C18 1.503(7) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 C19 1.534(7) . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 C20 1.519(5) . ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C22 1.531(6) . ?
C21 C26 1.534(5) . ?
C21 H21 0.98 . ?
C22 C23 1.532(6) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 C24 1.518(7) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 C25 1.521(7) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.559(6) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 C32 1.508(6) . ?
C27 C28 1.521(6) . ?
C27 H27 0.98 . ?
C28 C29 1.504(6) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.500(7) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 C31 1.511(7) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C31 C32 1.535(6) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 C38 1.533(5) . ?
C33 C34 1.537(5) . ?
C33 H33 0.98 . ?
C34 C35 1.538(6) . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
C35 C36 1.527(7) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C36 C37 1.496(11) . ?
C36 H36A 0.97 . ?
C36 H36B 0.97 . ?
C37 C38 1.536(6) . ?
C37 H37A 0.97 . ?
C37 H37B 0.97 . ?
C38 H38A 0.97 . ?
C38 H38B 0.97 . ?
