#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:21:57 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/91/4319126.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_4319126
loop_
_publ_author_name
'Sébastien Fortin'
'André L. Beauchamp'
_publ_contact_author
;
    Dr. André L. Beauchamp
    Département de Chimie
    Université de Montréal
    C.P. 6128, Succ. Centre-ville
    Montréal, Québec
    Canada H3C 3J7
;
_publ_contact_author_email       beauchmp@ere.umontreal.ca
_publ_contact_author_fax         '514 343 7586'
_publ_contact_author_phone       '514 343 6446'
_publ_section_title
;
 Preparations, Characterizations, and Structures of
 (Biimidazole)dihalobis(triphenylphosphine)rhenium(III) Salts: Strong
 Ion-Pairing and Acid-Base Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              105
_journal_page_last               112
_journal_paper_doi               10.1021/ic0006807
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'synthesized by the authors, see text'
_chemical_formula_moiety         'C44.50 H38.50 Cl7.50 I3 N4 P2 Re'
_chemical_formula_sum            'C44.5 H38.5 Cl7.5 I3 N4 P2 Re'
_chemical_formula_weight         1524.018
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.45(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.479(4)
_cell_length_b                   25.791(13)
_cell_length_c                   20.335(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      8.75
_cell_measurement_theta_min      7.50
_cell_volume                     5213(4)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRC-2, NRC-2A (Ahmed et al, 1973)'
_computing_molecular_graphics
'ORTEPII (Johnson (1976) in NRCVAX (Gabe et al (1989))'
_computing_publication_material
'NRCVAX (Gabe et al (1989) and SHELXL93 (Sheldrick (1993))'
_computing_structure_refinement
'NRCVAX (Gabe et al, 1989) and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus xray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.114
_diffrn_reflns_av_sigmaI/netI    0.2557
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58461
_diffrn_reflns_theta_max         69.93
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        'no decay, variation  3.8'
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    23.034
_exptl_absorpt_correction_T_max  0.6014
_exptl_absorpt_correction_T_min  0.3049
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'ABSORP in NRCVAX (Gabe et al, 1989)'
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.9417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             2900.0
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.000018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.698
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9892
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      0.699
_refine_ls_restrained_S_obs      0.947
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.976
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0096P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1290
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                4000
_reflns_number_total             9892
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic0006807_4.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44.50 H38.50 Cl7.50 I3 N4 P2 Re'
_cod_database_code               4319126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re Re 0.84012(7) 0.85285(3) 0.48192(4) 0.02259(16) Uani 1 d . .
I1 I 0.60744(10) 0.82451(4) 0.49899(6) 0.0360(3) Uani 1 d . .
I2 I 0.85084(11) 0.95318(4) 0.51967(5) 0.0342(3) Uani 1 d . .
P1 P 0.9751(4) 0.83443(15) 0.6044(2) 0.0301(10) Uani 1 d . .
P2 P 0.7079(4) 0.87203(15) 0.3596(2) 0.0291(10) Uani 1 d . .
N11 N 1.1858(11) 0.8219(5) 0.4270(6) 0.031(3) Uani 1 d . .
H11 H 1.2305 0.7988 0.4121 0.038 Uiso 1 calc R .
N13 N 1.0251(10) 0.8584(5) 0.4592(6) 0.024(3) Uani 1 d . .
N21 N 0.9954(13) 0.7200(5) 0.4126(6) 0.039(4) Uani 1 d . .
H21 H 1.0590 0.7071 0.3986 0.047 Uiso 1 calc R .
N23 N 0.8730(12) 0.7763(4) 0.4505(6) 0.029(3) Uani 1 d . .
C12 C 1.0678(14) 0.8144(5) 0.4388(7) 0.020(3) Uani 1 d . .
C14 C 1.1200(13) 0.8952(6) 0.4603(7) 0.024(4) Uani 1 d . .
H14 H 1.1140 0.9303 0.4715 0.029 Uiso 1 calc R .
C15 C 1.2242(16) 0.8741(6) 0.4429(9) 0.042(5) Uani 1 d . .
H15 H 1.3036 0.8905 0.4419 0.050 Uiso 1 calc R .
C22 C 0.9870(14) 0.7685(6) 0.4352(7) 0.028(4) Uani 1 d . .
C24 C 0.8041(14) 0.7295(5) 0.4382(7) 0.026(4) Uani 1 d . .
H24 H 0.7198 0.7231 0.4438 0.031 Uiso 1 calc R .
C25 C 0.8786(16) 0.6945(6) 0.4166(7) 0.036(4) Uani 1 d . .
H25 H 0.8566 0.6595 0.4061 0.043 Uiso 1 calc R .
C111 C 1.1506(14) 0.8549(6) 0.6180(7) 0.024(3) Uani 1 d . .
C112 C 1.2394(15) 0.8195(6) 0.6023(7) 0.031(4) Uani 1 d . .
H112 H 1.2131 0.7850 0.5907 0.037 Uiso 1 calc R .
C113 C 1.3667(16) 0.8365(7) 0.6043(8) 0.045(5) Uani 1 d . .
H113 H 1.4272 0.8137 0.5935 0.054 Uiso 1 calc R .
C114 C 1.4036(17) 0.8881(7) 0.6227(8) 0.049(5) Uani 1 d . .
H114 H 1.4901 0.8994 0.6247 0.059 Uiso 1 calc R .
C115 C 1.3176(16) 0.9223(6) 0.6375(9) 0.046(5) Uani 1 d . .
H115 H 1.3439 0.9566 0.6504 0.055 Uiso 1 calc R .
C116 C 1.1918(15) 0.9051(6) 0.6333(8) 0.040(5) Uani 1 d . .
H116 H 1.1305 0.9289 0.6413 0.048 Uiso 1 calc R .
C121 C 0.9393(17) 0.8706(7) 0.6763(9) 0.044(5) Uani 1 d . .
C122 C 1.0298(15) 0.8731(7) 0.7410(8) 0.038(4) Uani 1 d . .
H122 H 1.1154 0.8585 0.7480 0.045 Uiso 1 calc R .
C123 C 1.0047(16) 0.8950(6) 0.7957(7) 0.033(4) Uani 1 d . .
H123 H 1.0718 0.8961 0.8392 0.039 Uiso 1 calc R .
C124 C 0.8780(17) 0.9159(6) 0.7871(9) 0.037(4) Uani 1 d . .
H124 H 0.8582 0.9325 0.8238 0.045 Uiso 1 calc R .
C125 C 0.7827(19) 0.9115(6) 0.7227(10) 0.055(6) Uani 1 d . .
H125 H 0.6961 0.9247 0.7166 0.066 Uiso 1 calc R .
C126 C 0.8081(15) 0.8885(6) 0.6668(8) 0.032(4) Uani 1 d . .
H126 H 0.7400 0.8850 0.6240 0.038 Uiso 1 calc R .
C131 C 0.9964(17) 0.7663(6) 0.6391(8) 0.033(4) Uani 1 d . .
C132 C 0.8889(16) 0.7330(6) 0.6079(8) 0.036(4) Uani 1 d . .
H132 H 0.8150 0.7440 0.5707 0.044 Uiso 1 calc R .
C133 C 0.8959(19) 0.6816(7) 0.6350(10) 0.054(5) Uani 1 d . .
H133 H 0.8266 0.6578 0.6153 0.064 Uiso 1 calc R .
C134 C 1.0023(19) 0.6678(7) 0.6889(9) 0.055(6) Uani 1 d . .
H134 H 1.0075 0.6343 0.7077 0.066 Uiso 1 calc R .
C135 C 1.1036(18) 0.7030(7) 0.7163(10) 0.051(5) Uani 1 d . .
H135 H 1.1783 0.6927 0.7537 0.062 Uiso 1 calc R .
C136 C 1.0997(16) 0.7507(7) 0.6920(8) 0.041(5) Uani 1 d . .
H136 H 1.1707 0.7737 0.7124 0.050 Uiso 1 calc R .
C211 C 0.7764(17) 0.9118(5) 0.3061(8) 0.033(4) Uani 1 d . .
C212 C 0.8754(13) 0.9496(6) 0.3356(8) 0.026(4) Uani 1 d . .
H212 H 0.9062 0.9539 0.3840 0.032 Uiso 1 calc R .
C213 C 0.9288(16) 0.9811(6) 0.2941(8) 0.036(4) Uani 1 d . .
H213 H 0.9979 1.0048 0.3147 0.043 Uiso 1 calc R .
C214 C 0.8804(16) 0.9768(6) 0.2252(9) 0.038(4) Uani 1 d . .
H214 H 0.9128 0.9990 0.1974 0.046 Uiso 1 calc R .
C215 C 0.7838(18) 0.9404(6) 0.1940(9) 0.048(5) Uani 1 d . .
H215 H 0.7530 0.9368 0.1456 0.057 Uiso 1 calc R .
C216 C 0.7333(15) 0.9097(6) 0.2347(8) 0.032(4) Uani 1 d . .
H216 H 0.6654 0.8859 0.2128 0.039 Uiso 1 calc R .
C221 C 0.5394(15) 0.9025(7) 0.3377(8) 0.035(4) Uani 1 d . .
C222 C 0.5197(15) 0.9390(6) 0.3849(10) 0.043(5) Uani 1 d . .
H222 H 0.5875 0.9454 0.4271 0.052 Uiso 1 calc R .
C223 C 0.4011(17) 0.9645(6) 0.3684(9) 0.042(5) Uani 1 d . .
H223 H 0.3869 0.9880 0.4008 0.051 Uiso 1 calc R .
C224 C 0.2998(18) 0.9578(7) 0.3060(11) 0.062(6) Uani 1 d . .
H224 H 0.2190 0.9767 0.2951 0.074 Uiso 1 calc R .
C225 C 0.3229(17) 0.9229(8) 0.2615(10) 0.057(6) Uani 1 d . .
H225 H 0.2557 0.9171 0.2189 0.068 Uiso 1 calc R .
C226 C 0.4437(17) 0.8950(7) 0.2768(9) 0.050(5) Uani 1 d . .
H226 H 0.4573 0.8713 0.2446 0.060 Uiso 1 calc R .
C231 C 0.6743(15) 0.8100(6) 0.3102(8) 0.030(4) Uani 1 d . .
C232 C 0.7691(16) 0.7917(6) 0.2835(8) 0.035(4) Uani 1 d . .
H232 H 0.8462 0.8115 0.2871 0.042 Uiso 1 calc R .
C233 C 0.7522(15) 0.7436(6) 0.2509(8) 0.034(4) Uani 1 d . .
H233 H 0.8169 0.7308 0.2320 0.041 Uiso 1 calc R .
C234 C 0.6397(18) 0.7153(6) 0.2470(8) 0.042(5) Uani 1 d . .
H234 H 0.6277 0.6825 0.2260 0.051 Uiso 1 calc R .
C235 C 0.5411(16) 0.7353(7) 0.2742(8) 0.043(5) Uani 1 d . .
H235 H 0.4604 0.7170 0.2672 0.051 Uiso 1 calc R .
C236 C 0.5605(15) 0.7787(6) 0.3090(8) 0.030(4) Uani 1 d . .
H236 H 0.5010 0.7892 0.3327 0.036 Uiso 1 calc R .
I3 I 1.30654(12) 0.70456(5) 0.38543(6) 0.0477(3) Uani 1 d . .
C1 C 0.3691(16) 0.6490(6) 0.5628(9) 0.094(8) Uani 1 d D .
H1 H 0.3560 0.6524 0.5126 0.113 Uiso 1 calc R .
Cl11 Cl 0.4144(6) 0.5858(2) 0.5873(3) 0.097(2) Uani 1 d D .
Cl12 Cl 0.4975(7) 0.6928(2) 0.6084(3) 0.122(3) Uani 1 d D .
Cl13 Cl 0.2212(7) 0.6667(3) 0.5776(4) 0.126(3) Uani 1 d D .
C2 C 0.515(3) 0.9174(15) 0.8944(15) 0.088(10) Uiso 0.25 d PD 1
H2 H 0.4641 0.8852 0.8766 0.106 Uiso 0.25 calc PR 1
Cl21 Cl 0.416(3) 0.9595(16) 0.9253(18) 0.081(14) Uiso 0.25 d PD 1
Cl22 Cl 0.655(2) 0.9032(10) 0.9696(13) 0.071(7) Uiso 0.25 d PD 1
Cl23 Cl 0.567(3) 0.9461(12) 0.8300(12) 0.093(9) Uiso 0.25 d PD 1
C3 C 0.506(3) 0.9260(12) 0.8715(15) 0.088(10) Uiso 0.35 d PD 2
H3 H 0.4748 0.8919 0.8498 0.106 Uiso 0.35 calc PR 2
Cl31 Cl 0.3912(18) 0.9520(8) 0.9092(11) 0.057(6) Uiso 0.35 d PD 2
Cl32 Cl 0.662(2) 0.9200(14) 0.9409(15) 0.131(12) Uiso 0.35 d PD 2
Cl33 Cl 0.524(2) 0.9708(8) 0.8107(9) 0.090(6) Uiso 0.35 d PD 2
C4 C 0.478(4) 0.9138(15) 0.8856(15) 0.088(10) Uiso 0.20 d PD 3
H4 H 0.4121 0.8872 0.8885 0.106 Uiso 0.20 calc PR 3
Cl41 Cl 0.463(4) 0.9695(14) 0.9309(18) 0.088(14) Uiso 0.20 d PD 3
Cl42 Cl 0.646(3) 0.8921(14) 0.9271(17) 0.094(13) Uiso 0.20 d PD 3
Cl43 Cl 0.464(3) 0.9272(12) 0.8001(13) 0.088(10) Uiso 0.20 d PD 3
C5 C 0.518(5) 0.922(2) 0.900(2) 0.088(10) Uiso 0.20 d PD 4
H5 H 0.4719 0.8927 0.9151 0.106 Uiso 0.20 calc PR 4
Cl51 Cl 0.411(6) 0.975(3) 0.875(3) 0.29(4) Uiso 0.20 d PD 4
Cl52 Cl 0.661(7) 0.943(4) 0.971(2) 0.45(7) Uiso 0.20 d PD 4
Cl53 Cl 0.574(3) 0.9028(11) 0.8320(14) 0.073(8) Uiso 0.20 d PD 4
C6 C 0.088(3) 0.5007(9) 0.5311(14) 0.18(3) Uiso 0.50 d PD -1
H6 H 0.1816 0.4914 0.5588 0.211 Uiso 0.50 calc PR -1
Cl61 Cl 0.0807(17) 0.5350(7) 0.4561(8) 0.152(7) Uiso 0.50 d PD -1
Cl62 Cl 0.0109(18) 0.5434(7) 0.5765(9) 0.174(7) Uiso 0.50 d PD -1
Cl63 Cl -0.015(2) 0.4465(8) 0.5050(13) 0.233(11) Uiso 0.50 d PD -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Re Re -5.7900 5.8910 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
P P 0.2955 0.4335 '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'
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'
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
N13 Re N23 75.7(5) . . y
N13 Re P2 91.5(3) . . y
N23 Re P2 88.7(3) . . y
N13 Re P1 87.8(3) . . y
N23 Re P1 91.6(3) . . y
P2 Re P1 179.21(14) . . y
N13 Re I1 167.2(3) . . y
N23 Re I1 91.5(3) . . y
P2 Re I1 86.67(10) . . y
P1 Re I1 94.06(10) . . y
N13 Re I2 92.2(3) . . y
N23 Re I2 167.9(3) . . y
P2 Re I2 93.09(10) . . y
P1 Re I2 86.49(10) . . y
I1 Re I2 100.57(4) . . y
C111 P1 C121 100.3(7) . . y
C111 P1 C131 102.5(7) . . y
C121 P1 C131 101.7(7) . . y
C111 P1 Re 108.5(4) . . y
C121 P1 Re 119.7(6) . . y
C131 P1 Re 121.0(5) . . y
C211 P2 C221 98.3(7) . . y
C211 P2 C231 101.9(7) . . y
C221 P2 C231 103.4(7) . . y
C211 P2 Re 121.0(6) . . y
C221 P2 Re 120.8(5) . . y
C231 P2 Re 108.6(5) . . y
C12 N11 C15 107.9(12) . . y
C12 N11 H11 126.1 . . ?
C15 N11 H11 126.1 . . ?
C12 N13 C14 106.3(11) . . y
C12 N13 Re 115.3(9) . . y
C14 N13 Re 138.3(10) . . y
C22 N21 C25 105.2(12) . . y
C22 N21 H21 127.4 . . ?
C25 N21 H21 127.4 . . ?
C22 N23 C24 106.1(12) . . y
C22 N23 Re 116.6(10) . . y
C24 N23 Re 137.2(10) . . y
N13 C12 N11 110.6(13) . . y
N13 C12 C22 117.7(13) . . y
N11 C12 C22 131.7(13) . . y
C15 C14 N13 110.8(14) . . y
C15 C14 H14 124.6 . . ?
N13 C14 H14 124.6 . . ?
C14 C15 N11 104.3(13) . . y
C14 C15 H15 127.9 . . ?
N11 C15 H15 127.8 . . ?
N23 C22 N21 112.2(13) . . y
N23 C22 C12 114.6(14) . . y
N21 C22 C12 132.8(14) . . y
C25 C24 N23 108.5(13) . . y
C25 C24 H24 125.8 . . ?
N23 C24 H24 125.8 . . ?
C24 C25 N21 107.9(13) . . y
C24 C25 H25 126.0 . . ?
N21 C25 H25 126.1 . . ?
C116 C111 C112 118.7(14) . . y
C116 C111 P1 122.1(12) . . y
C112 C111 P1 118.6(12) . . y
C113 C112 C111 119.0(15) . . y
C113 C112 H112 120.5 . . ?
C111 C112 H112 120.5 . . ?
C112 C113 C114 119.1(16) . . y
C112 C113 H113 120.4 . . ?
C114 C113 H113 120.4 . . ?
C115 C114 C113 121.8(16) . . y
C115 C114 H114 119.1 . . ?
C113 C114 H114 119.1 . . ?
C114 C115 C116 118.0(16) . . y
C114 C115 H115 121.0 . . ?
C116 C115 H115 121.0 . . ?
C115 C116 C111 123.3(16) . . y
C115 C116 H116 118.3 . . ?
C111 C116 H116 118.4 . . ?
C122 C121 C126 118.1(15) . . y
C122 C121 P1 121.9(13) . . y
C126 C121 P1 119.1(13) . . y
C123 C122 C121 124.1(16) . . y
C123 C122 H122 118.0 . . ?
C121 C122 H122 118.0 . . ?
C122 C123 C124 119.1(15) . . y
C122 C123 H123 120.5 . . ?
C124 C123 H123 120.4 . . ?
C125 C124 C123 117.6(15) . . y
C125 C124 H124 121.2 . . ?
C123 C124 H124 121.2 . . ?
C124 C125 C126 123.2(17) . . y
C124 C125 H125 118.4 . . ?
C126 C125 H125 118.4 . . ?
C125 C126 C121 117.6(16) . . y
C125 C126 H126 121.2 . . ?
C121 C126 H126 121.2 . . ?
C136 C131 C132 121.1(15) . . y
C136 C131 P1 123.9(14) . . y
C132 C131 P1 114.9(12) . . y
C131 C132 C133 117.3(16) . . y
C131 C132 H132 121.4 . . ?
C133 C132 H132 121.3 . . ?
C134 C133 C132 119.4(18) . . y
C134 C133 H133 120.3 . . ?
C132 C133 H133 120.3 . . ?
C133 C134 C135 119.5(18) . . y
C133 C134 H134 120.3 . . ?
C135 C134 H134 120.3 . . ?
C136 C135 C134 122.3(19) . . y
C136 C135 H135 118.9 . . ?
C134 C135 H135 118.8 . . ?
C135 C136 C131 120.5(17) . . y
C135 C136 H136 119.8 . . ?
C131 C136 H136 119.8 . . ?
C216 C211 C212 115.2(14) . . y
C216 C211 P2 123.7(13) . . y
C212 C211 P2 121.1(12) . . y
C213 C212 C211 121.4(14) . . y
C213 C212 H212 119.3 . . ?
C211 C212 H212 119.3 . . ?
C214 C213 C212 119.4(16) . . y
C214 C213 H213 120.3 . . ?
C212 C213 H213 120.3 . . ?
C213 C214 C215 121.1(16) . . y
C213 C214 H214 119.4 . . ?
C215 C214 H214 119.4 . . ?
C216 C215 C214 119.0(16) . . y
C216 C215 H215 120.5 . . ?
C214 C215 H215 120.5 . . ?
C215 C216 C211 123.7(16) . . y
C215 C216 H216 118.1 . . ?
C211 C216 H216 118.1 . . ?
C226 C221 C222 120.0(17) . . y
C226 C221 P2 122.6(14) . . y
C222 C221 P2 117.0(12) . . y
C223 C222 C221 118.6(17) . . y
C223 C222 H222 120.7 . . ?
C221 C222 H222 120.7 . . ?
C222 C223 C224 123.1(17) . . y
C222 C223 H223 118.5 . . ?
C224 C223 H223 118.5 . . ?
C225 C224 C223 116.7(17) . . y
C225 C224 H224 121.7 . . ?
C223 C224 H224 121.7 . . ?
C224 C225 C226 122.2(19) . . y
C224 C225 H225 118.9 . . ?
C226 C225 H225 118.9 . . ?
C221 C226 C225 119.4(19) . . y
C221 C226 H226 120.3 . . ?
C225 C226 H226 120.3 . . ?
C232 C231 C236 120.5(14) . . y
C232 C231 P2 118.5(12) . . y
C236 C231 P2 120.5(11) . . y
C231 C232 C233 120.1(15) . . y
C231 C232 H232 120.0 . . ?
C233 C232 H232 120.0 . . ?
C234 C233 C232 118.8(15) . . y
C234 C233 H233 120.6 . . ?
C232 C233 H233 120.6 . . ?
C233 C234 C235 120.4(15) . . y
C233 C234 H234 119.8 . . ?
C235 C234 H234 119.8 . . ?
C236 C235 C234 121.1(16) . . y
C236 C235 H235 119.4 . . ?
C234 C235 H235 119.4 . . ?
C235 C236 C231 118.6(15) . . y
C235 C236 H236 120.7 . . ?
C231 C236 H236 120.7 . . ?
Cl11 C1 Cl13 112.2(11) . . y
Cl11 C1 Cl12 110.9(8) . . y
Cl13 C1 Cl12 108.2(9) . . y
Cl11 C1 H1 108.5 . . ?
Cl13 C1 H1 108.5 . . ?
Cl12 C1 H1 108.5 . . ?
Cl23 C2 Cl21 112(2) . . y
Cl23 C2 Cl22 111.1(17) . . y
Cl21 C2 Cl22 103.8(16) . . y
Cl23 C2 H2 109.8 . . ?
Cl21 C2 H2 110.0 . . ?
Cl22 C2 H2 110.2 . . ?
Cl33 C3 Cl31 107.3(16) . . y
Cl33 C3 Cl32 109.6(16) . . y
Cl31 C3 Cl32 105.7(16) . . y
Cl33 C3 H3 111.2 . . ?
Cl31 C3 H3 111.4 . . ?
Cl32 C3 H3 111.4 . . ?
Cl43 C4 Cl41 112(2) . . y
Cl43 C4 Cl42 107.1(18) . . y
Cl41 C4 Cl42 104.6(17) . . y
Cl43 C4 H4 111.0 . . ?
Cl41 C4 H4 110.9 . . ?
Cl42 C4 H4 111.0 . . ?
Cl53 C5 Cl51 109(2) . . y
Cl53 C5 Cl52 109(2) . . y
Cl51 C5 Cl52 107.3(19) . . y
Cl53 C5 H5 110 . . ?
Cl51 C5 H5 110 . . ?
Cl52 C5 H5 112 . . ?
Cl61 C6 Cl63 106.7(17) . . y
Cl61 C6 Cl62 103.7(14) . . y
Cl63 C6 Cl62 108.0(16) . . y
Cl61 C6 H6 112.6 . . ?
Cl63 C6 H6 112.6 . . ?
Cl62 C6 H6 112.7 . . ?
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
Re N13 2.135(11) . y
Re N23 2.137(11) . y
Re P2 2.484(4) . y
Re P1 2.491(4) . y
Re I1 2.6712(15) . y
Re I2 2.6916(17) . y
P1 C111 1.848(15) . y
P1 C121 1.870(16) . y
P1 C131 1.881(15) . y
P2 C211 1.801(15) . y
P2 C221 1.854(16) . y
P2 C231 1.863(15) . y
N11 C12 1.346(16) . y
N11 C15 1.412(18) . y
N11 H11 0.8700 . ?
N13 C12 1.333(16) . y
N13 C14 1.371(16) . y
N21 C22 1.343(17) . y
N21 C25 1.414(18) . y
N21 H21 0.8700 . ?
N23 C22 1.341(17) . y
N23 C24 1.388(16) . y
C12 C22 1.445(18) . y
C14 C15 1.363(18) . y
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C24 C25 1.353(19) . y
C24 H24 0.9400 . ?
C25 H25 0.9400 . ?
C111 C116 1.37(2) . y
C111 C112 1.410(18) . y
C112 C113 1.39(2) . y
C112 H112 0.9400 . ?
C113 C114 1.40(2) . y
C113 H113 0.9400 . ?
C114 C115 1.36(2) . y
C114 H114 0.9400 . ?
C115 C116 1.368(19) . y
C115 H115 0.9400 . ?
C116 H116 0.9400 . ?
C121 C122 1.358(19) . y
C121 C126 1.404(19) . y
C122 C123 1.347(18) . y
C122 H122 0.9400 . ?
C123 C124 1.392(19) . y
C123 H123 0.9400 . ?
C124 C125 1.38(2) . y
C124 H124 0.9400 . ?
C125 C126 1.381(19) . y
C125 H125 0.9400 . ?
C126 H126 0.9400 . ?
C131 C136 1.324(19) . y
C131 C132 1.40(2) . y
C132 C133 1.43(2) . y
C132 H132 0.9400 . ?
C133 C134 1.34(2) . y
C133 H133 0.9400 . ?
C134 C135 1.37(2) . y
C134 H134 0.9400 . ?
C135 C136 1.32(2) . y
C135 H135 0.9400 . ?
C136 H136 0.9400 . ?
C211 C216 1.378(19) . y
C211 C212 1.412(19) . y
C212 C213 1.408(18) . y
C212 H212 0.9400 . ?
C213 C214 1.336(19) . y
C213 H213 0.9400 . ?
C214 C215 1.38(2) . y
C214 H214 0.9400 . ?
C215 C216 1.37(2) . y
C215 H215 0.9400 . ?
C216 H216 0.9400 . ?
C221 C226 1.34(2) . y
C221 C222 1.40(2) . y
C222 C223 1.352(19) . y
C222 H222 0.9400 . ?
C223 C224 1.38(2) . y
C223 H223 0.9400 . ?
C224 C225 1.35(2) . y
C224 H224 0.9400 . ?
C225 C226 1.40(2) . y
C225 H225 0.9400 . ?
C226 H226 0.9400 . ?
C231 C232 1.358(18) . y
C231 C236 1.434(18) . y
C232 C233 1.390(19) . y
C232 H232 0.9400 . ?
C233 C234 1.37(2) . y
C233 H233 0.9400 . ?
C234 C235 1.41(2) . y
C234 H234 0.9400 . ?
C235 C236 1.304(19) . y
C235 H235 0.9400 . ?
C236 H236 0.9400 . ?
C1 Cl11 1.725(14) . y
C1 Cl13 1.731(14) . y
C1 Cl12 1.778(17) . y
C1 H1 0.9900 . ?
C2 Cl23 1.739(18) . y
C2 Cl21 1.746(18) . y
C2 Cl22 1.79(2) . y
C2 H2 0.9900 . ?
C3 Cl33 1.745(17) . y
C3 Cl31 1.749(17) . y
C3 Cl32 1.80(2) . y
C3 H3 0.9900 . ?
C4 Cl43 1.733(18) . y
C4 Cl41 1.739(18) . y
C4 Cl42 1.79(2) . y
C4 H4 0.9900 . ?
C5 Cl53 1.737(18) . y
C5 Cl51 1.742(18) . y
C5 Cl52 1.79(2) . y
C5 H5 0.9900 . ?
C6 Cl61 1.744(17) . y
C6 Cl63 1.747(17) . y
C6 Cl62 1.79(2) . y
C6 H6 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_distance_DA
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N11 H11 0.87 2.67 157.7 3.487(12) I3 1_555 y
N21 H21 0.87 2.69 154.8 3.499(13) I3 1_555 y
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
N13 Re P1 C111 17.5(6) . . . . y
N23 Re P1 C111 93.2(6) . . . . y
P2 Re P1 C111 -17(9) . . . . y
I1 Re P1 C111 -175.2(5) . . . . y
I2 Re P1 C111 -74.9(5) . . . . y
N13 Re P1 C121 131.5(7) . . . . y
N23 Re P1 C121 -152.8(7) . . . . y
P2 Re P1 C121 97(9) . . . . y
I1 Re P1 C121 -61.2(6) . . . . y
I2 Re P1 C121 39.2(6) . . . . y
N13 Re P1 C131 -100.4(7) . . . . y
N23 Re P1 C131 -24.8(7) . . . . y
P2 Re P1 C131 -135(9) . . . . y
I1 Re P1 C131 66.8(6) . . . . y
I2 Re P1 C131 167.2(6) . . . . y
N13 Re P2 C211 -29.5(6) . . . . y
N23 Re P2 C211 -105.2(6) . . . . y
P1 Re P2 C211 5(9) . . . . y
I1 Re P2 C211 163.2(6) . . . . y
I2 Re P2 C211 62.8(6) . . . . y
N13 Re P2 C221 -153.2(7) . . . . y
N23 Re P2 C221 131.0(7) . . . . y
P1 Re P2 C221 -119(9) . . . . y
I1 Re P2 C221 39.5(7) . . . . y
I2 Re P2 C221 -60.9(7) . . . . y
N13 Re P2 C231 87.7(6) . . . . y
N23 Re P2 C231 12.0(6) . . . . y
P1 Re P2 C231 122(9) . . . . y
I1 Re P2 C231 -79.6(5) . . . . y
I2 Re P2 C231 180.0(5) . . . . y
N23 Re N13 C12 -0.6(10) . . . . y
P2 Re N13 C12 -88.8(10) . . . . y
P1 Re N13 C12 91.6(10) . . . . y
I1 Re N13 C12 -7(2) . . . . y
I2 Re N13 C12 178.0(10) . . . . y
N23 Re N13 C14 -179.2(14) . . . . y
P2 Re N13 C14 92.6(14) . . . . y
P1 Re N13 C14 -87.0(14) . . . . y
I1 Re N13 C14 174.3(9) . . . . y
I2 Re N13 C14 -0.6(14) . . . . y
N13 Re N23 C22 2.1(10) . . . . y
P2 Re N23 C22 94.0(10) . . . . y
P1 Re N23 C22 -85.3(10) . . . . y
I1 Re N23 C22 -179.4(10) . . . . y
I2 Re N23 C22 -5(2) . . . . y
N13 Re N23 C24 -174.8(15) . . . . y
P2 Re N23 C24 -82.8(14) . . . . y
P1 Re N23 C24 97.9(14) . . . . y
I1 Re N23 C24 3.8(15) . . . . y
I2 Re N23 C24 178.7(9) . . . . y
C14 N13 C12 N11 0.1(16) . . . . y
Re N13 C12 N11 -179.0(9) . . . . y
C14 N13 C12 C22 178.2(12) . . . . y
Re N13 C12 C22 -0.8(17) . . . . y
C15 N11 C12 N13 1.9(17) . . . . y
C15 N11 C12 C22 -175.9(16) . . . . y
C12 N13 C14 C15 -2.1(17) . . . . y
Re N13 C14 C15 176.6(11) . . . . y
N13 C14 C15 N11 3.2(18) . . . . y
C12 N11 C15 C14 -3.0(18) . . . . y
C24 N23 C22 N21 1.0(17) . . . . y
Re N23 C22 N21 -176.8(9) . . . . y
C24 N23 C22 C12 174.7(12) . . . . y
Re N23 C22 C12 -3.1(17) . . . . y
C25 N21 C22 N23 -2.3(17) . . . . y
C25 N21 C22 C12 -174.4(16) . . . . y
N13 C12 C22 N23 3(2) . . . . y
N11 C12 C22 N23 -179.7(15) . . . . y
N13 C12 C22 N21 174.6(15) . . . . y
N11 C12 C22 N21 -8(3) . . . . y
C22 N23 C24 C25 0.8(17) . . . . y
Re N23 C24 C25 177.9(11) . . . . y
N23 C24 C25 N21 -2.2(17) . . . . y
C22 N21 C25 C24 2.7(17) . . . . y
C121 P1 C111 C116 -42.2(14) . . . . y
C131 P1 C111 C116 -146.8(13) . . . . y
Re P1 C111 C116 84.1(13) . . . . y
C121 P1 C111 C112 147.0(11) . . . . y
C131 P1 C111 C112 42.5(12) . . . . y
Re P1 C111 C112 -86.7(11) . . . . y
C116 C111 C112 C113 1(2) . . . . y
P1 C111 C112 C113 172.3(11) . . . . y
C111 C112 C113 C114 1(2) . . . . y
C112 C113 C114 C115 -1(3) . . . . y
C113 C114 C115 C116 -1(3) . . . . y
C114 C115 C116 C111 3(3) . . . . y
C112 C111 C116 C115 -3(2) . . . . y
P1 C111 C116 C115 -174.1(13) . . . . y
C111 P1 C121 C122 -43.2(16) . . . . y
C131 P1 C121 C122 62.0(16) . . . . y
Re P1 C121 C122 -161.6(13) . . . . y
C111 P1 C121 C126 147.5(14) . . . . y
C131 P1 C121 C126 -107.3(14) . . . . y
Re P1 C121 C126 29.1(16) . . . . y
C126 C121 C122 C123 -5(3) . . . . y
P1 C121 C122 C123 -174.4(13) . . . . y
C121 C122 C123 C124 1(3) . . . . y
C122 C123 C124 C125 2(3) . . . . y
C123 C124 C125 C126 -2(3) . . . . y
C124 C125 C126 C121 -2(3) . . . . y
C122 C121 C126 C125 5(3) . . . . y
P1 C121 C126 C125 175.0(12) . . . . y
C111 P1 C131 C136 33.7(16) . . . . y
C121 P1 C131 C136 -69.7(16) . . . . y
Re P1 C131 C136 154.6(13) . . . . y
C111 P1 C131 C132 -150.7(11) . . . . y
C121 P1 C131 C132 105.8(12) . . . . y
Re P1 C131 C132 -29.8(13) . . . . y
C136 C131 C132 C133 -1(2) . . . . y
P1 C131 C132 C133 -176.3(12) . . . . y
C131 C132 C133 C134 1(3) . . . . y
C132 C133 C134 C135 -1(3) . . . . y
C133 C134 C135 C136 1(3) . . . . y
C134 C135 C136 C131 0(3) . . . . y
C132 C131 C136 C135 0(3) . . . . y
P1 C131 C136 C135 175.7(13) . . . . y
C221 P2 C211 C216 -69.6(14) . . . . y
C231 P2 C211 C216 36.0(15) . . . . y
Re P2 C211 C216 156.6(11) . . . . y
C221 P2 C211 C212 107.1(13) . . . . y
C231 P2 C211 C212 -147.2(12) . . . . y
Re P2 C211 C212 -26.6(14) . . . . y
C216 C211 C212 C213 -3(2) . . . . y
P2 C211 C212 C213 -179.6(11) . . . . y
C211 C212 C213 C214 3(2) . . . . y
C212 C213 C214 C215 -3(2) . . . . y
C213 C214 C215 C216 3(3) . . . . y
C214 C215 C216 C211 -2(3) . . . . y
C212 C211 C216 C215 2(2) . . . . y
P2 C211 C216 C215 179.0(13) . . . . y
C211 P2 C221 C226 74.1(16) . . . . y
C231 P2 C221 C226 -30.4(17) . . . . y
Re P2 C221 C226 -152.0(13) . . . . y
C211 P2 C221 C222 -99.1(13) . . . . y
C231 P2 C221 C222 156.4(13) . . . . y
Re P2 C221 C222 34.8(15) . . . . y
C226 C221 C222 C223 2(3) . . . . y
P2 C221 C222 C223 175.6(12) . . . . y
C221 C222 C223 C224 -2(3) . . . . y
C222 C223 C224 C225 2(3) . . . . y
C223 C224 C225 C226 -1(3) . . . . y
C222 C221 C226 C225 -1(3) . . . . y
P2 C221 C226 C225 -174.5(13) . . . . y
C224 C225 C226 C221 1(3) . . . . y
C211 P2 C231 C232 43.6(15) . . . . y
C221 P2 C231 C232 145.2(13) . . . . y
Re P2 C231 C232 -85.3(13) . . . . y
C211 P2 C231 C236 -145.3(13) . . . . y
C221 P2 C231 C236 -43.6(14) . . . . y
Re P2 C231 C236 85.8(13) . . . . y
C236 C231 C232 C233 4(2) . . . . y
P2 C231 C232 C233 175.1(12) . . . . y
C231 C232 C233 C234 -1(2) . . . . y
C232 C233 C234 C235 1(2) . . . . y
C233 C234 C235 C236 -6(3) . . . . y
C234 C235 C236 C231 9(3) . . . . y
C232 C231 C236 C235 -8(2) . . . . y
P2 C231 C236 C235 -179.4(13) . . . . y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139133450
