#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:18:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179054 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/16/4301662.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_4301662
loop_
_publ_author_name
'Allen T. Ekubo'
'Mark R. J. Elsegood'
'Andrew J. Lake'
'Martin B. Smith'
_publ_section_title
;
Intramolecular Hydrogen-Bonded Tertiary Phosphines as
1,3,5-Triaza-7-phosphaadamantane (PTA) Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2633
_journal_page_last               2638
_journal_paper_doi               10.1021/ic801709z
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C35 H46 Cl2 N3 P Rh 1+, Sb F6 1-, 2(C H2 Cl2)'
_chemical_formula_sum            'C37 H50 Cl6 F6 N3 P Rh Sb'
_chemical_formula_weight         1119.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.887(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9106(3)
_cell_length_b                   14.7367(4)
_cell_length_c                   30.8857(9)
_cell_measurement_reflns_used    104486
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4034.3(2)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Bruker-Nonius Roper 2 CCD camera on κ-goniost'
_diffrn_measurement_method       'φ & ω 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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            47660
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2007/2, Sheldrick, G.M., (2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         9116
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0639P)²+28.2608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                6545
_reflns_number_total             9116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801709z_si_002_5.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301662
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.6634(2) 0.66345(12) 0.45668(6) 0.0327(4) Uani 1 1 d . . .
C1 C 0.4565(8) 0.6633(5) 0.4515(2) 0.0353(16) Uani 1 1 d . . .
H1C H 0.4227 0.6286 0.4762 0.042 Uiso 1 1 calc R . .
H1D H 0.4213 0.7266 0.4541 0.042 Uiso 1 1 calc R . .
N1 N 0.3819(6) 0.6241(4) 0.41007(19) 0.0356(14) Uani 1 1 d . . .
H1A H 0.4051 0.6596 0.3872 0.043 Uiso 1 1 calc R . .
H1B H 0.4204 0.5671 0.4062 0.043 Uiso 1 1 calc R . .
C2 C 0.2146(8) 0.6177(6) 0.4091(3) 0.047(2) Uani 1 1 d . . .
H2A H 0.1884 0.5784 0.4332 0.056 Uiso 1 1 calc R . .
H2B H 0.1720 0.6787 0.4133 0.056 Uiso 1 1 calc R . .
C3 C 0.1483(9) 0.5794(6) 0.3668(3) 0.055(2) Uani 1 1 d . . .
C4 C 0.1094(10) 0.4894(6) 0.3631(4) 0.068(3) Uani 1 1 d . . .
H4 H 0.1221 0.4513 0.3880 0.082 Uiso 1 1 calc R . .
C5 C 0.0517(13) 0.4532(7) 0.3232(4) 0.093(4) Uani 1 1 d . . .
H5 H 0.0276 0.3904 0.3214 0.112 Uiso 1 1 calc R . .
C6 C 0.0294(14) 0.5037(8) 0.2877(4) 0.087(4) Uani 1 1 d . . .
H6 H -0.0137 0.4779 0.2611 0.104 Uiso 1 1 calc R . .
C7 C 0.0692(13) 0.5945(8) 0.2897(4) 0.084(4) Uani 1 1 d . . .
H7 H 0.0546 0.6317 0.2644 0.101 Uiso 1 1 calc R . .
C8 C 0.1307(11) 0.6305(7) 0.3291(4) 0.067(3) Uani 1 1 d . . .
H8 H 0.1617 0.6922 0.3303 0.081 Uiso 1 1 calc R . .
C9 C 0.7144(9) 0.7268(5) 0.4091(2) 0.0401(17) Uani 1 1 d . . .
H9A H 0.6753 0.7896 0.4100 0.048 Uiso 1 1 calc R . .
H9B H 0.8256 0.7298 0.4098 0.048 Uiso 1 1 calc R . .
N2 N 0.6504(7) 0.6819(4) 0.3686(2) 0.0436(15) Uani 1 1 d . . .
C10 C 0.7137(8) 0.5481(5) 0.4416(2) 0.0357(16) Uani 1 1 d . . .
H10A H 0.8249 0.5418 0.4443 0.043 Uiso 1 1 calc R . .
H10B H 0.6732 0.5040 0.4616 0.043 Uiso 1 1 calc R . .
N3 N 0.6511(7) 0.5286(4) 0.3963(2) 0.0403(15) Uani 1 1 d . . .
C11 C 0.7153(9) 0.5905(5) 0.3661(3) 0.0464(19) Uani 1 1 d . . .
H11A H 0.6947 0.5670 0.3361 0.056 Uiso 1 1 calc R . .
H11B H 0.8260 0.5936 0.3733 0.056 Uiso 1 1 calc R . .
C12 C 0.6885(12) 0.7368(6) 0.3310(3) 0.059(2) Uani 1 1 d . . .
H12A H 0.7958 0.7281 0.3264 0.071 Uiso 1 1 calc R . .
H12B H 0.6714 0.8020 0.3365 0.071 Uiso 1 1 calc R . .
C13 C 0.5856(15) 0.7046(8) 0.2907(4) 0.081(3) Uani 1 1 d . . .
C14 C 0.6290(19) 0.6354(9) 0.2603(6) 0.115(6) Uani 1 1 d . . .
H14 H 0.7214 0.6046 0.2682 0.138 Uiso 1 1 calc R . .
C15 C 0.5513(17) 0.6107(9) 0.2222(4) 0.091(4) Uani 1 1 d . . .
H15 H 0.5901 0.5717 0.2016 0.109 Uiso 1 1 calc R . .
C16 C 0.413(2) 0.6478(10) 0.2170(4) 0.112(5) Uani 1 1 d . . .
H16 H 0.3436 0.6233 0.1945 0.134 Uiso 1 1 calc R . .
C17 C 0.362(2) 0.7170(11) 0.2408(5) 0.115(5) Uani 1 1 d . . .
H17 H 0.2688 0.7458 0.2311 0.138 Uiso 1 1 calc R . .
C18 C 0.4433(16) 0.7462(9) 0.2791(4) 0.095(4) Uani 1 1 d . . .
H18 H 0.4055 0.7920 0.2967 0.113 Uiso 1 1 calc R . .
C19 C 0.6816(9) 0.4328(5) 0.3856(3) 0.0427(18) Uani 1 1 d . . .
H19A H 0.6398 0.3931 0.4072 0.051 Uiso 1 1 calc R . .
H19B H 0.7922 0.4232 0.3881 0.051 Uiso 1 1 calc R . .
C20 C 0.6154(10) 0.4045(6) 0.3403(3) 0.050(2) Uani 1 1 d . . .
C21 C 0.6826(11) 0.3388(8) 0.3184(3) 0.074(3) Uani 1 1 d . . .
H21 H 0.7716 0.3102 0.3314 0.089 Uiso 1 1 calc R . .
C22 C 0.6210(15) 0.3128(9) 0.2765(4) 0.091(4) Uani 1 1 d . . .
H22 H 0.6697 0.2669 0.2615 0.109 Uiso 1 1 calc R . .
C23 C 0.4956(17) 0.3512(8) 0.2573(4) 0.089(4) Uani 1 1 d . . .
H23 H 0.4572 0.3341 0.2286 0.107 Uiso 1 1 calc R . .
C24 C 0.4239(14) 0.4147(7) 0.2793(3) 0.081(4) Uani 1 1 d . . .
H24 H 0.3334 0.4414 0.2661 0.098 Uiso 1 1 calc R . .
C25 C 0.4810(12) 0.4416(7) 0.3210(3) 0.068(3) Uani 1 1 d . . .
H25 H 0.4283 0.4852 0.3363 0.082 Uiso 1 1 calc R . .
Rh1 Rh 0.75485(6) 0.71214(4) 0.52454(2) 0.0367(2) Uani 1 1 d . . .
Cl1 Cl 0.9804(2) 0.62560(14) 0.51809(8) 0.0574(6) Uani 1 1 d . . .
Cl2 Cl 0.6201(2) 0.58119(12) 0.54811(6) 0.0461(5) Uani 1 1 d . . .
C26 C 0.8662(9) 0.8422(5) 0.5311(3) 0.048(2) Uani 1 1 d . . .
C27 C 1.0023(9) 0.8700(6) 0.5096(4) 0.068(3) Uani 1 1 d . . .
H27A H 0.9709 0.8909 0.4799 0.101 Uiso 1 1 calc R . .
H27B H 1.0705 0.8181 0.5086 0.101 Uiso 1 1 calc R . .
H27C H 1.0545 0.9193 0.5263 0.101 Uiso 1 1 calc R . .
C28 C 0.8713(10) 0.8020(5) 0.5748(3) 0.051(2) Uani 1 1 d . . .
C29 C 1.0155(11) 0.7799(6) 0.6025(4) 0.074(3) Uani 1 1 d . . .
H29A H 0.9919 0.7492 0.6291 0.110 Uiso 1 1 calc R . .
H29B H 1.0708 0.8361 0.6101 0.110 Uiso 1 1 calc R . .
H29C H 1.0776 0.7400 0.5862 0.110 Uiso 1 1 calc R . .
C30 C 0.7227(11) 0.7899(5) 0.5847(3) 0.051(2) Uani 1 1 d . . .
C31 C 0.6745(13) 0.7511(7) 0.6256(3) 0.064(3) Uani 1 1 d . . .
H31A H 0.6098 0.6982 0.6186 0.096 Uiso 1 1 calc R . .
H31B H 0.6183 0.7970 0.6403 0.096 Uiso 1 1 calc R . .
H31C H 0.7636 0.7325 0.6448 0.096 Uiso 1 1 calc R . .
C32 C 0.6214(9) 0.8207(5) 0.5479(3) 0.0428(19) Uani 1 1 d . . .
C33 C 0.4537(9) 0.8255(6) 0.5470(3) 0.051(2) Uani 1 1 d . . .
H33A H 0.4263 0.8759 0.5654 0.077 Uiso 1 1 calc R . .
H33B H 0.4157 0.7685 0.5580 0.077 Uiso 1 1 calc R . .
H33C H 0.4091 0.8355 0.5170 0.077 Uiso 1 1 calc R . .
C34 C 0.7090(8) 0.8569(4) 0.5163(3) 0.0394(19) Uani 1 1 d . . .
C35 C 0.6545(10) 0.9105(5) 0.4775(3) 0.052(2) Uani 1 1 d . . .
H35A H 0.7334 0.9133 0.4576 0.078 Uiso 1 1 calc R . .
H35B H 0.6298 0.9721 0.4864 0.078 Uiso 1 1 calc R . .
H35C H 0.5642 0.8818 0.4627 0.078 Uiso 1 1 calc R . .
Sb1 Sb 0.2361(2) 0.91601(6) 0.38785(5) 0.0566(5) Uani 0.807(5) 1 d PDU A 1
F1 F 0.3772(8) 0.8218(5) 0.3840(2) 0.0618(17) Uani 0.807(5) 1 d PDU A 1
F2 F 0.0954(12) 1.0080(6) 0.3913(4) 0.131(3) Uani 0.807(5) 1 d PDU A 1
F3 F 0.2213(15) 0.9268(7) 0.3278(3) 0.132(3) Uani 0.807(5) 1 d PDU A 1
F4 F 0.3913(11) 0.9993(5) 0.3939(3) 0.107(3) Uani 0.807(5) 1 d PDU A 1
F5 F 0.2631(9) 0.9015(9) 0.4481(3) 0.110(3) Uani 0.807(5) 1 d PDU A 1
F6 F 0.0811(8) 0.8316(5) 0.3841(4) 0.096(3) Uani 0.807(5) 1 d PDU A 1
Sb1X Sb 0.1528(9) 0.9113(2) 0.40314(16) 0.0517(17) Uani 0.193(5) 1 d PDU A 2
F1X F 0.336(2) 0.8486(19) 0.3996(10) 0.074(7) Uani 0.193(5) 1 d PDU A 2
F2X F -0.028(3) 0.970(2) 0.4085(12) 0.118(9) Uani 0.193(5) 1 d PDU A 2
F3X F 0.084(4) 0.868(2) 0.3479(8) 0.110(8) Uani 0.193(5) 1 d PDU A 2
F4X F 0.235(4) 1.0122(15) 0.3796(10) 0.113(8) Uani 0.193(5) 1 d PDU A 2
F5X F 0.224(4) 0.948(2) 0.4590(6) 0.101(9) Uani 0.193(5) 1 d PDU A 2
F6X F 0.073(3) 0.8062(13) 0.4256(11) 0.082(7) Uani 0.193(5) 1 d PDU A 2
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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
C10 P1 C1 104.3(3) . . ?
C10 P1 C9 100.4(3) . . ?
C1 P1 C9 105.1(4) . . ?
C10 P1 Rh1 116.8(2) . . ?
C1 P1 Rh1 109.9(2) . . ?
C9 P1 Rh1 118.7(3) . . ?
N1 C1 P1 115.4(5) . . ?
C2 N1 C1 113.4(6) . . ?
C3 C2 N1 110.4(7) . . ?
C4 C3 C8 116.7(9) . . ?
C4 C3 C2 121.0(9) . . ?
C8 C3 C2 122.2(8) . . ?
C3 C4 C5 120.9(10) . . ?
C6 C5 C4 121.8(10) . . ?
C5 C6 C7 119.5(11) . . ?
C6 C7 C8 118.9(11) . . ?
C3 C8 C7 122.1(10) . . ?
N2 C9 P1 110.1(5) . . ?
C11 N2 C9 109.6(6) . . ?
C11 N2 C12 109.6(6) . . ?
C9 N2 C12 108.7(6) . . ?
N3 C10 P1 110.0(5) . . ?
C11 N3 C10 110.3(6) . . ?
C11 N3 C19 111.0(6) . . ?
C10 N3 C19 109.6(6) . . ?
N3 C11 N2 110.9(6) . . ?
N2 C12 C13 107.5(8) . . ?
C18 C13 C14 115.2(13) . . ?
C18 C13 C12 120.8(11) . . ?
C14 C13 C12 123.9(12) . . ?
C15 C14 C13 126.9(14) . . ?
C16 C15 C14 112.1(13) . . ?
C15 C16 C17 126.4(15) . . ?
C16 C17 C18 121.0(15) . . ?
C17 C18 C13 117.2(13) . . ?
N3 C19 C20 113.8(6) . . ?
C21 C20 C25 118.1(8) . . ?
C21 C20 C19 120.3(8) . . ?
C25 C20 C19 121.4(8) . . ?
C20 C21 C22 120.2(10) . . ?
C23 C22 C21 121.5(10) . . ?
C22 C23 C24 119.1(10) . . ?
C23 C24 C25 120.9(10) . . ?
C24 C25 C20 120.0(9) . . ?
C26 Rh1 C32 64.8(3) . . ?
C26 Rh1 C34 38.9(3) . . ?
C32 Rh1 C34 38.1(3) . . ?
C26 Rh1 C28 39.3(3) . . ?
C32 Rh1 C28 63.8(3) . . ?
C34 Rh1 C28 64.3(3) . . ?
C26 Rh1 C30 64.1(4) . . ?
C32 Rh1 C30 38.6(3) . . ?
C34 Rh1 C30 63.7(3) . . ?
C28 Rh1 C30 36.8(3) . . ?
C26 Rh1 P1 118.8(3) . . ?
C32 Rh1 P1 112.5(2) . . ?
C34 Rh1 P1 98.9(2) . . ?
C28 Rh1 P1 158.0(3) . . ?
C30 Rh1 P1 149.6(2) . . ?
C26 Rh1 Cl1 95.6(2) . . ?
C32 Rh1 Cl1 155.9(2) . . ?
C34 Rh1 Cl1 131.0(2) . . ?
C28 Rh1 Cl1 92.3(2) . . ?
C30 Rh1 Cl1 121.5(2) . . ?
P1 Rh1 Cl1 88.85(7) . . ?
C26 Rh1 Cl2 156.4(3) . . ?
C32 Rh1 Cl2 100.5(2) . . ?
C34 Rh1 Cl2 136.1(2) . . ?
C28 Rh1 Cl2 118.5(3) . . ?
C30 Rh1 Cl2 92.8(3) . . ?
P1 Rh1 Cl2 83.37(7) . . ?
Cl1 Rh1 Cl2 92.67(8) . . ?
C34 C26 C28 106.7(8) . . ?
C34 C26 C27 128.5(8) . . ?
C28 C26 C27 124.5(8) . . ?
C34 C26 Rh1 71.5(4) . . ?
C28 C26 Rh1 72.4(4) . . ?
C27 C26 Rh1 126.0(6) . . ?
C30 C28 C26 108.2(7) . . ?
C30 C28 C29 128.2(9) . . ?
C26 C28 C29 123.6(9) . . ?
C30 C28 Rh1 72.1(4) . . ?
C26 C28 Rh1 68.3(4) . . ?
C29 C28 Rh1 125.5(6) . . ?
C28 C30 C32 108.3(8) . . ?
C28 C30 C31 126.6(8) . . ?
C32 C30 C31 125.1(9) . . ?
C28 C30 Rh1 71.1(5) . . ?
C32 C30 Rh1 68.3(4) . . ?
C31 C30 Rh1 125.7(6) . . ?
C34 C32 C30 108.5(7) . . ?
C34 C32 C33 126.2(7) . . ?
C30 C32 C33 124.8(8) . . ?
C34 C32 Rh1 71.8(4) . . ?
C30 C32 Rh1 73.2(4) . . ?
C33 C32 Rh1 127.8(5) . . ?
C32 C34 C26 108.1(7) . . ?
C32 C34 C35 127.1(7) . . ?
C26 C34 C35 124.4(8) . . ?
C32 C34 Rh1 70.2(4) . . ?
C26 C34 Rh1 69.7(4) . . ?
C35 C34 Rh1 131.4(5) . . ?
F4 Sb1 F3 91.2(5) . . ?
F4 Sb1 F6 177.7(5) . . ?
F3 Sb1 F6 91.1(5) . . ?
F4 Sb1 F2 90.7(4) . . ?
F3 Sb1 F2 90.9(5) . . ?
F6 Sb1 F2 89.5(4) . . ?
F4 Sb1 F5 87.5(5) . . ?
F3 Sb1 F5 176.3(5) . . ?
F6 Sb1 F5 90.2(5) . . ?
F2 Sb1 F5 92.6(5) . . ?
F4 Sb1 F1 89.9(4) . . ?
F3 Sb1 F1 88.8(4) . . ?
F6 Sb1 F1 90.0(3) . . ?
F2 Sb1 F1 179.4(4) . . ?
F5 Sb1 F1 87.7(4) . . ?
F4X Sb1X F2X 92.4(13) . . ?
F4X Sb1X F5X 91.2(12) . . ?
F2X Sb1X F5X 90.0(13) . . ?
F4X Sb1X F3X 91.3(14) . . ?
F2X Sb1X F3X 91.8(12) . . ?
F5X Sb1X F3X 176.9(15) . . ?
F4X Sb1X F6X 177.8(14) . . ?
F2X Sb1X F6X 89.4(13) . . ?
F5X Sb1X F6X 90.1(13) . . ?
F3X Sb1X F6X 87.4(13) . . ?
F4X Sb1X F1X 89.5(13) . . ?
F2X Sb1X F1X 177.7(14) . . ?
F5X Sb1X F1X 88.8(12) . . ?
F3X Sb1X F1X 89.3(12) . . ?
F6X Sb1X F1X 88.7(11) . . ?
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
P1 C10 1.830(7) . ?
P1 C1 1.834(7) . ?
P1 C9 1.836(8) . ?
P1 Rh1 2.2851(19) . ?
C1 N1 1.497(8) . ?
N1 C2 1.491(9) . ?
C2 C3 1.488(12) . ?
C3 C4 1.373(12) . ?
C3 C8 1.382(13) . ?
C4 C5 1.391(14) . ?
C5 C6 1.323(16) . ?
C6 C7 1.384(15) . ?
C7 C8 1.390(14) . ?
C9 N2 1.476(10) . ?
N2 C11 1.472(10) . ?
N2 C12 1.482(11) . ?
C10 N3 1.482(9) . ?
N3 C11 1.461(10) . ?
N3 C19 1.482(9) . ?
C12 C13 1.543(16) . ?
C13 C18 1.421(17) . ?
C13 C14 1.466(18) . ?
C14 C15 1.35(2) . ?
C15 C16 1.35(2) . ?
C16 C17 1.363(19) . ?
C17 C18 1.392(19) . ?
C19 C20 1.520(11) . ?
C20 C21 1.354(12) . ?
C20 C25 1.394(12) . ?
C21 C22 1.407(14) . ?
C22 C23 1.336(16) . ?
C23 C24 1.355(16) . ?
C24 C25 1.392(12) . ?
Rh1 C26 2.158(7) . ?
Rh1 C32 2.161(8) . ?
Rh1 C34 2.182(7) . ?
Rh1 C28 2.214(7) . ?
Rh1 C30 2.227(8) . ?
Rh1 Cl1 2.406(2) . ?
Rh1 Cl2 2.424(2) . ?
C26 C34 1.445(10) . ?
C26 C28 1.471(13) . ?
C26 C27 1.497(13) . ?
C28 C30 1.401(13) . ?
C28 C29 1.505(11) . ?
C30 C32 1.450(11) . ?
C30 C31 1.488(13) . ?
C32 C34 1.416(12) . ?
C32 C33 1.493(11) . ?
C34 C35 1.475(11) . ?
Sb1 F4 1.845(8) . ?
Sb1 F3 1.852(9) . ?
Sb1 F6 1.853(8) . ?
Sb1 F2 1.857(8) . ?
Sb1 F5 1.865(8) . ?
Sb1 F1 1.884(7) . ?
Sb1X F4X 1.841(17) . ?
Sb1X F2X 1.848(17) . ?
Sb1X F5X 1.855(16) . ?
Sb1X F3X 1.865(16) . ?
Sb1X F6X 1.865(17) . ?
Sb1X F1X 1.885(17) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B Cl2 0.92 2.65 3.291(6) 127.8 3_666
N1 H1A N2 0.92 2.34 2.952(9) 123.8 .
N1 H1A F1 0.92 2.40 3.022(9) 124.4 .
N1 H1A F1X 0.92 2.89 3.35(3) 112.2 .
N1 H1B N3 0.92 2.18 2.851(8) 128.6 .
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
C10 P1 C1 N1 -48.2(6) . . . . ?
C9 P1 C1 N1 57.0(6) . . . . ?
Rh1 P1 C1 N1 -174.2(4) . . . . ?
P1 C1 N1 C2 174.7(5) . . . . ?
C1 N1 C2 C3 179.3(6) . . . . ?
N1 C2 C3 C4 99.1(10) . . . . ?
N1 C2 C3 C8 -77.1(10) . . . . ?
C8 C3 C4 C5 -1.6(15) . . . . ?
C2 C3 C4 C5 -178.1(10) . . . . ?
C3 C4 C5 C6 -1.3(19) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C4 C3 C8 C7 3.4(15) . . . . ?
C2 C3 C8 C7 179.8(10) . . . . ?
C6 C7 C8 C3 -2.4(18) . . . . ?
C10 P1 C9 N2 48.6(6) . . . . ?
C1 P1 C9 N2 -59.5(6) . . . . ?
Rh1 P1 C9 N2 177.2(4) . . . . ?
P1 C9 N2 C11 -62.5(7) . . . . ?
P1 C9 N2 C12 177.7(6) . . . . ?
C1 P1 C10 N3 60.8(6) . . . . ?
C9 P1 C10 N3 -47.9(6) . . . . ?
Rh1 P1 C10 N3 -177.7(4) . . . . ?
P1 C10 N3 C11 62.0(7) . . . . ?
P1 C10 N3 C19 -175.4(5) . . . . ?
C10 N3 C11 N2 -74.1(8) . . . . ?
C19 N3 C11 N2 164.1(6) . . . . ?
C9 N2 C11 N3 74.3(8) . . . . ?
C12 N2 C11 N3 -166.5(7) . . . . ?
C11 N2 C12 C13 75.8(9) . . . . ?
C9 N2 C12 C13 -164.5(7) . . . . ?
N2 C12 C13 C18 90.7(11) . . . . ?
N2 C12 C13 C14 -93.7(12) . . . . ?
C18 C13 C14 C15 3(2) . . . . ?
C12 C13 C14 C15 -172.8(13) . . . . ?
C13 C14 C15 C16 -9(2) . . . . ?
C14 C15 C16 C17 14(2) . . . . ?
C15 C16 C17 C18 -12(3) . . . . ?
C16 C17 C18 C13 4(2) . . . . ?
C14 C13 C18 C17 0.2(18) . . . . ?
C12 C13 C18 C17 176.2(12) . . . . ?
C11 N3 C19 C20 -60.5(9) . . . . ?
C10 N3 C19 C20 177.3(7) . . . . ?
N3 C19 C20 C21 150.8(9) . . . . ?
N3 C19 C20 C25 -32.5(12) . . . . ?
C25 C20 C21 C22 3.2(17) . . . . ?
C19 C20 C21 C22 180.0(11) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C23 C24 C25 C20 1.5(19) . . . . ?
C21 C20 C25 C24 -3.7(17) . . . . ?
C19 C20 C25 C24 179.5(10) . . . . ?
C10 P1 Rh1 C26 130.6(4) . . . . ?
C1 P1 Rh1 C26 -110.9(4) . . . . ?
C9 P1 Rh1 C26 10.0(4) . . . . ?
C10 P1 Rh1 C32 -156.7(4) . . . . ?
C1 P1 Rh1 C32 -38.2(4) . . . . ?
C9 P1 Rh1 C32 82.7(4) . . . . ?
C10 P1 Rh1 C34 166.2(4) . . . . ?
C1 P1 Rh1 C34 -75.3(3) . . . . ?
C9 P1 Rh1 C34 45.6(4) . . . . ?
C10 P1 Rh1 C28 128.0(7) . . . . ?
C1 P1 Rh1 C28 -113.5(7) . . . . ?
C9 P1 Rh1 C28 7.4(7) . . . . ?
C10 P1 Rh1 C30 -142.2(6) . . . . ?
C1 P1 Rh1 C30 -23.7(6) . . . . ?
C9 P1 Rh1 C30 97.2(6) . . . . ?
C10 P1 Rh1 Cl1 34.8(3) . . . . ?
C1 P1 Rh1 Cl1 153.3(3) . . . . ?
C9 P1 Rh1 Cl1 -85.8(3) . . . . ?
C10 P1 Rh1 Cl2 -58.1(3) . . . . ?
C1 P1 Rh1 Cl2 60.5(3) . . . . ?
C9 P1 Rh1 Cl2 -178.6(3) . . . . ?
C32 Rh1 C26 C34 -36.5(5) . . . . ?
C28 Rh1 C26 C34 -115.1(7) . . . . ?
C30 Rh1 C26 C34 -79.5(5) . . . . ?
P1 Rh1 C26 C34 66.4(5) . . . . ?
Cl1 Rh1 C26 C34 158.2(5) . . . . ?
Cl2 Rh1 C26 C34 -91.8(7) . . . . ?
C32 Rh1 C26 C28 78.6(5) . . . . ?
C34 Rh1 C26 C28 115.1(7) . . . . ?
C30 Rh1 C26 C28 35.7(5) . . . . ?
P1 Rh1 C26 C28 -178.5(4) . . . . ?
Cl1 Rh1 C26 C28 -86.7(5) . . . . ?
Cl2 Rh1 C26 C28 23.4(8) . . . . ?
C32 Rh1 C26 C27 -161.1(9) . . . . ?
C34 Rh1 C26 C27 -124.6(10) . . . . ?
C28 Rh1 C26 C27 120.3(9) . . . . ?
C30 Rh1 C26 C27 156.0(9) . . . . ?
P1 Rh1 C26 C27 -58.2(8) . . . . ?
Cl1 Rh1 C26 C27 33.6(8) . . . . ?
Cl2 Rh1 C26 C27 143.7(6) . . . . ?
C34 C26 C28 C30 2.3(8) . . . . ?
C27 C26 C28 C30 176.6(7) . . . . ?
Rh1 C26 C28 C30 -61.4(5) . . . . ?
C34 C26 C28 C29 -177.3(7) . . . . ?
C27 C26 C28 C29 -3.0(12) . . . . ?
Rh1 C26 C28 C29 119.1(7) . . . . ?
C34 C26 C28 Rh1 63.7(5) . . . . ?
C27 C26 C28 Rh1 -122.0(8) . . . . ?
C26 Rh1 C28 C30 118.8(7) . . . . ?
C32 Rh1 C28 C30 37.2(5) . . . . ?
C34 Rh1 C28 C30 79.7(5) . . . . ?
P1 Rh1 C28 C30 122.4(7) . . . . ?
Cl1 Rh1 C28 C30 -145.0(5) . . . . ?
Cl2 Rh1 C28 C30 -50.8(5) . . . . ?
C32 Rh1 C28 C26 -81.6(5) . . . . ?
C34 Rh1 C28 C26 -39.1(5) . . . . ?
C30 Rh1 C28 C26 -118.8(7) . . . . ?
P1 Rh1 C28 C26 3.6(9) . . . . ?
Cl1 Rh1 C28 C26 96.1(4) . . . . ?
Cl2 Rh1 C28 C26 -169.6(4) . . . . ?
C26 Rh1 C28 C29 -116.6(11) . . . . ?
C32 Rh1 C28 C29 161.8(10) . . . . ?
C34 Rh1 C28 C29 -155.7(10) . . . . ?
C30 Rh1 C28 C29 124.6(11) . . . . ?
P1 Rh1 C28 C29 -113.0(9) . . . . ?
Cl1 Rh1 C28 C29 -20.4(9) . . . . ?
Cl2 Rh1 C28 C29 73.8(10) . . . . ?
C26 C28 C30 C32 0.7(8) . . . . ?
C29 C28 C30 C32 -179.8(7) . . . . ?
Rh1 C28 C30 C32 -58.3(5) . . . . ?
C26 C28 C30 C31 179.9(7) . . . . ?
C29 C28 C30 C31 -0.6(13) . . . . ?
Rh1 C28 C30 C31 120.9(8) . . . . ?
C26 C28 C30 Rh1 59.0(5) . . . . ?
C29 C28 C30 Rh1 -121.5(8) . . . . ?
C26 Rh1 C30 C28 -38.1(5) . . . . ?
C32 Rh1 C30 C28 -119.6(7) . . . . ?
C34 Rh1 C30 C28 -81.6(5) . . . . ?
P1 Rh1 C30 C28 -141.4(5) . . . . ?
Cl1 Rh1 C30 C28 42.2(5) . . . . ?
Cl2 Rh1 C30 C28 137.0(5) . . . . ?
C26 Rh1 C30 C32 81.5(5) . . . . ?
C34 Rh1 C30 C32 38.0(4) . . . . ?
C28 Rh1 C30 C32 119.6(7) . . . . ?
P1 Rh1 C30 C32 -21.8(8) . . . . ?
Cl1 Rh1 C30 C32 161.7(4) . . . . ?
Cl2 Rh1 C30 C32 -103.4(5) . . . . ?
C26 Rh1 C30 C31 -160.1(9) . . . . ?
C32 Rh1 C30 C31 118.4(10) . . . . ?
C34 Rh1 C30 C31 156.3(9) . . . . ?
C28 Rh1 C30 C31 -122.1(10) . . . . ?
P1 Rh1 C30 C31 96.6(8) . . . . ?
Cl1 Rh1 C30 C31 -79.9(8) . . . . ?
Cl2 Rh1 C30 C31 15.0(8) . . . . ?
C28 C30 C32 C34 -3.5(8) . . . . ?
C31 C30 C32 C34 177.3(7) . . . . ?
Rh1 C30 C32 C34 -63.6(5) . . . . ?
C28 C30 C32 C33 -175.2(7) . . . . ?
C31 C30 C32 C33 5.6(12) . . . . ?
Rh1 C30 C32 C33 124.7(7) . . . . ?
C28 C30 C32 Rh1 60.1(5) . . . . ?
C31 C30 C32 Rh1 -119.1(8) . . . . ?
C26 Rh1 C32 C34 37.3(4) . . . . ?
C28 Rh1 C32 C34 81.1(5) . . . . ?
C30 Rh1 C32 C34 116.6(6) . . . . ?
P1 Rh1 C32 C34 -75.1(4) . . . . ?
Cl1 Rh1 C32 C34 75.6(7) . . . . ?
Cl2 Rh1 C32 C34 -162.2(4) . . . . ?
C26 Rh1 C32 C30 -79.3(5) . . . . ?
C34 Rh1 C32 C30 -116.6(6) . . . . ?
C28 Rh1 C32 C30 -35.5(5) . . . . ?
P1 Rh1 C32 C30 168.3(4) . . . . ?
Cl1 Rh1 C32 C30 -41.0(9) . . . . ?
Cl2 Rh1 C32 C30 81.2(5) . . . . ?
C26 Rh1 C32 C33 159.4(9) . . . . ?
C34 Rh1 C32 C33 122.1(9) . . . . ?
C28 Rh1 C32 C33 -156.8(9) . . . . ?
C30 Rh1 C32 C33 -121.3(10) . . . . ?
P1 Rh1 C32 C33 46.9(8) . . . . ?
Cl1 Rh1 C32 C33 -162.3(5) . . . . ?
Cl2 Rh1 C32 C33 -40.2(8) . . . . ?
C30 C32 C34 C26 4.9(8) . . . . ?
C33 C32 C34 C26 176.5(7) . . . . ?
Rh1 C32 C34 C26 -59.6(5) . . . . ?
C30 C32 C34 C35 -168.1(7) . . . . ?
C33 C32 C34 C35 3.5(12) . . . . ?
Rh1 C32 C34 C35 127.5(7) . . . . ?
C30 C32 C34 Rh1 64.5(5) . . . . ?
C33 C32 C34 Rh1 -123.9(8) . . . . ?
C28 C26 C34 C32 -4.4(8) . . . . ?
C27 C26 C34 C32 -178.4(8) . . . . ?
Rh1 C26 C34 C32 59.9(5) . . . . ?
C28 C26 C34 C35 168.8(7) . . . . ?
C27 C26 C34 C35 -5.2(12) . . . . ?
Rh1 C26 C34 C35 -126.9(7) . . . . ?
C28 C26 C34 Rh1 -64.3(5) . . . . ?
C27 C26 C34 Rh1 121.7(8) . . . . ?
C26 Rh1 C34 C32 -119.1(7) . . . . ?
C28 Rh1 C34 C32 -79.6(5) . . . . ?
C30 Rh1 C34 C32 -38.5(4) . . . . ?
P1 Rh1 C34 C32 115.3(4) . . . . ?
Cl1 Rh1 C34 C32 -148.4(3) . . . . ?
Cl2 Rh1 C34 C32 25.6(5) . . . . ?
C32 Rh1 C34 C26 119.1(7) . . . . ?
C28 Rh1 C34 C26 39.5(5) . . . . ?
C30 Rh1 C34 C26 80.6(6) . . . . ?
P1 Rh1 C34 C26 -125.6(5) . . . . ?
Cl1 Rh1 C34 C26 -29.3(6) . . . . ?
Cl2 Rh1 C34 C26 144.7(4) . . . . ?
C26 Rh1 C34 C35 118.4(10) . . . . ?
C32 Rh1 C34 C35 -122.5(9) . . . . ?
C28 Rh1 C34 C35 157.9(9) . . . . ?
C30 Rh1 C34 C35 -161.0(9) . . . . ?
P1 Rh1 C34 C35 -7.2(8) . . . . ?
Cl1 Rh1 C34 C35 89.1(7) . . . . ?
Cl2 Rh1 C34 C35 -96.9(8) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.172 0.518 0.160 88 24 ' '
2 0.172 0.482 0.840 88 24 ' '
3 0.328 -0.018 0.660 88 24 ' '
4 0.672 0.018 0.340 88 24 ' '
