#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/06/7020659.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_7020659
loop_
_publ_author_name
'McAnaw, Amelia'
'Scott, Greig'
'Elrick, Lisa'
'Rosair, Georgina M.'
'Welch, Alan J.'
_publ_section_title
;
 The VCD method--a simple and reliable way to distinguish cage C and B
 atoms in (hetero)carborane structures determined crystallographically.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              645
_journal_page_last               664
_journal_paper_doi               10.1039/c2dt31515g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C20 H26 B9 N O3 P Rh), 0.75(C H2 Cl2)'
_chemical_formula_sum            'C20.75 H27.5 B9 Cl1.5 N O3 P Rh'
_chemical_formula_weight         623.28
_chemical_name_common            x82978
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-05-25 # Formatted by publCIF
;
_cell_angle_alpha                92.949(4)
_cell_angle_beta                 105.014(4)
_cell_angle_gamma                107.242(4)
_cell_formula_units_Z            4
_cell_length_a                   12.4890(9)
_cell_length_b                   14.5862(10)
_cell_length_c                   16.8809(12)
_cell_measurement_reflns_used    640
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.07
_cell_measurement_theta_min      2.52
_cell_volume                     2809.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.752
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            74270
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         12876
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0555
_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)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                9066
_reflns_number_total             12876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31515g.txt
_cod_data_source_block           x82978
_cod_original_cell_volume        2809.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20.75 H27.50 B9 Cl1.50 N O3 P Rh'
_cod_database_code               7020659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.7370(6) 0.3431(5) 0.3291(4) 0.0146(15) Uani 1 1 d . . .
H1A H 0.7268 0.3163 0.3810 0.017 Uiso 1 1 calc R . .
C2A C 0.6477(6) 0.2893(5) 0.2439(4) 0.0156(15) Uani 1 1 d . . .
H2A H 0.5825 0.2287 0.2416 0.019 Uiso 1 1 calc R . .
Rh3A Rh 0.60135(5) 0.41454(4) 0.28951(3) 0.01221(13) Uani 1 1 d . . .
B4A B 0.7904(7) 0.4693(6) 0.3316(5) 0.0153(17) Uani 1 1 d . . .
H4A H 0.8152 0.5192 0.3814 0.018 Uiso 1 1 calc R . .
B5A B 0.8750(7) 0.3883(6) 0.3243(5) 0.0191(18) Uani 1 1 d . . .
H5A H 0.9466 0.3935 0.3702 0.023 Uiso 1 1 calc R . .
B6A B 0.7824(7) 0.2749(6) 0.2688(5) 0.0192(18) Uani 1 1 d . . .
H6A H 0.7999 0.2137 0.2813 0.023 Uiso 1 1 calc R . .
B7A B 0.6250(7) 0.3727(6) 0.1742(5) 0.0163(17) Uani 1 1 d . . .
H7A H 0.5509 0.3651 0.1299 0.020 Uiso 1 1 calc R . .
B8A B 0.7274(7) 0.4918(6) 0.2268(5) 0.0143(17) Uani 1 1 d . . .
H8A H 0.7185 0.5556 0.2131 0.017 Uiso 1 1 calc R . .
B9A B 0.8695(8) 0.4780(6) 0.2545(5) 0.0186(19) Uani 1 1 d . . .
H9A H 0.9401 0.5349 0.2587 0.022 Uiso 1 1 calc R . .
B10A B 0.8610(7) 0.3584(6) 0.2150(5) 0.0175(18) Uani 1 1 d . . .
H10A H 0.9248 0.3464 0.1947 0.021 Uiso 1 1 calc R . .
B11A B 0.7129(8) 0.2930(6) 0.1691(6) 0.024(2) Uani 1 1 d . . .
H11A H 0.6871 0.2401 0.1216 0.029 Uiso 1 1 calc R . .
B12A B 0.7670(7) 0.4179(6) 0.1575(5) 0.0181(18) Uani 1 1 d . . .
H12A H 0.7751 0.4387 0.1033 0.022 Uiso 1 1 calc R . .
P1A P 0.55439(16) 0.55689(13) 0.29446(11) 0.0134(4) Uani 1 1 d . . .
O1A O 0.4219(4) 0.3238(3) 0.2758(3) 0.0190(11) Uani 1 1 d . . .
O2A O 0.5368(4) 0.3884(3) 0.3979(3) 0.0157(10) Uani 1 1 d . . .
O3A O 0.3604(5) 0.2926(4) 0.3855(4) 0.0325(14) Uani 1 1 d . . .
N1A N 0.4360(6) 0.3325(4) 0.3543(4) 0.0207(15) Uani 1 1 d . . .
C10A C 0.6769(6) 0.6475(5) 0.3678(4) 0.0145(15) Uani 1 1 d . . .
C11A C 0.7047(6) 0.6356(5) 0.4511(4) 0.0175(16) Uani 1 1 d . . .
H11 H 0.6541 0.5789 0.4697 0.021 Uiso 1 1 calc R . .
C12A C 0.8015(6) 0.7011(5) 0.5090(4) 0.0204(17) Uani 1 1 d . . .
H12 H 0.8208 0.6915 0.5686 0.024 Uiso 1 1 calc R . .
C13A C 0.8711(6) 0.7800(5) 0.4830(5) 0.0228(17) Uani 1 1 d . . .
H13A H 0.9389 0.8290 0.5245 0.027 Uiso 1 1 calc R . .
C14A C 0.8471(6) 0.7912(5) 0.4001(4) 0.0221(17) Uani 1 1 d . . .
H14A H 0.8987 0.8473 0.3816 0.026 Uiso 1 1 calc R . .
C15A C 0.7532(6) 0.7258(5) 0.3434(5) 0.0181(16) Uani 1 1 d . . .
H15A H 0.7382 0.7336 0.2834 0.022 Uiso 1 1 calc R . .
C16A C 0.5151(6) 0.6055(5) 0.1987(4) 0.0157(15) Uani 1 1 d . . .
C17A C 0.4761(6) 0.5468(5) 0.1230(4) 0.0164(15) Uani 1 1 d . . .
H17A H 0.4774 0.4785 0.1209 0.020 Uiso 1 1 calc R . .
C18A C 0.4353(6) 0.5818(5) 0.0501(4) 0.0218(17) Uani 1 1 d . . .
H18A H 0.4050 0.5383 -0.0040 0.026 Uiso 1 1 calc R . .
C19A C 0.4368(6) 0.6773(5) 0.0526(4) 0.0192(16) Uani 1 1 d . . .
H19A H 0.4109 0.7032 -0.0002 0.023 Uiso 1 1 calc R . .
C20A C 0.4747(6) 0.7384(5) 0.1292(4) 0.0204(16) Uani 1 1 d . . .
H20A H 0.4742 0.8069 0.1313 0.024 Uiso 1 1 calc R . .
C21A C 0.5122(6) 0.7014(5) 0.2007(4) 0.0172(16) Uani 1 1 d . . .
H21A H 0.5380 0.7435 0.2553 0.021 Uiso 1 1 calc R . .
C22A C 0.4261(6) 0.5481(5) 0.3317(4) 0.0149(15) Uani 1 1 d . . .
C23A C 0.4280(6) 0.6071(5) 0.4001(4) 0.0169(15) Uani 1 1 d . . .
H23A H 0.5033 0.6544 0.4355 0.020 Uiso 1 1 calc R . .
C24A C 0.3222(6) 0.5989(6) 0.4184(4) 0.0222(17) Uani 1 1 d . . .
H24A H 0.3227 0.6416 0.4669 0.027 Uiso 1 1 calc R . .
C25A C 0.2188(7) 0.5338(6) 0.3714(5) 0.0258(18) Uani 1 1 d . . .
H25A H 0.1449 0.5288 0.3861 0.031 Uiso 1 1 calc R . .
C26A C 0.2156(6) 0.4748(5) 0.3033(5) 0.0216(17) Uani 1 1 d . . .
H26A H 0.1396 0.4274 0.2692 0.026 Uiso 1 1 calc R . .
C27A C 0.3182(6) 0.4814(5) 0.2823(5) 0.0241(18) Uani 1 1 d . . .
H27A H 0.3159 0.4393 0.2328 0.029 Uiso 1 1 calc R . .
C1B C 0.1242(7) 1.1142(5) 0.2983(5) 0.0273(19) Uani 1 1 d . . .
H1B H 0.1761 1.1608 0.3487 0.033 Uiso 1 1 calc R . .
C2B C 0.1476(7) 1.1279(5) 0.2102(5) 0.0261(18) Uani 1 1 d . . .
H2B H 0.2149 1.1830 0.2055 0.031 Uiso 1 1 calc R . .
Rh3B Rh 0.22098(5) 1.01958(4) 0.26875(3) 0.01474(14) Uani 1 1 d . . .
B4B B 0.0644(7) 0.9907(6) 0.3073(5) 0.0172(18) Uani 1 1 d . . .
H4B H 0.0759 0.9610 0.3596 0.021 Uiso 1 1 calc R . .
B5B B -0.0212(8) 1.0734(7) 0.2899(6) 0.031(2) Uani 1 1 d . . .
H5B H -0.0568 1.0904 0.3328 0.037 Uiso 1 1 calc R . .
B6B B 0.0352(8) 1.1616(7) 0.2279(7) 0.032(2) Uani 1 1 d . . .
H6B H 0.0323 1.2294 0.2334 0.039 Uiso 1 1 calc R . .
B7B B 0.1068(8) 1.0162(6) 0.1469(6) 0.024(2) Uani 1 1 d . . .
H7B H 0.1431 1.0014 0.1036 0.029 Uiso 1 1 calc R . .
B8B B 0.0444(7) 0.9246(6) 0.2076(5) 0.0163(18) Uani 1 1 d . . .
H8B H 0.0402 0.8551 0.1995 0.020 Uiso 1 1 calc R . .
B9B B -0.0738(8) 0.9583(6) 0.2298(5) 0.0216(19) Uani 1 1 d . . .
H9B H -0.1434 0.9070 0.2363 0.026 Uiso 1 1 calc R . .
B10B B -0.0895(8) 1.0597(7) 0.1825(6) 0.028(2) Uani 1 1 d . . .
H10B H -0.1686 1.0669 0.1606 0.034 Uiso 1 1 calc R . .
B11B B 0.0223(8) 1.0989(6) 0.1330(6) 0.028(2) Uani 1 1 d . . .
H11B H 0.0123 1.1311 0.0819 0.033 Uiso 1 1 calc R . .
B12B B -0.0466(8) 0.9742(7) 0.1319(5) 0.024(2) Uani 1 1 d . . .
H12B H -0.0999 0.9325 0.0793 0.029 Uiso 1 1 calc R . .
P1B P 0.27111(16) 0.87838(13) 0.27953(11) 0.0143(4) Uani 1 1 d . . .
O1B O 0.3601(4) 1.0761(3) 0.3873(3) 0.0207(11) Uani 1 1 d . . .
O2B O 0.4003(4) 1.1101(3) 0.2718(3) 0.0187(11) Uani 1 1 d . . .
O3B O 0.5360(4) 1.1715(4) 0.3897(3) 0.0287(13) Uani 1 1 d . . .
N1B N 0.4367(6) 1.1203(4) 0.3522(4) 0.0231(15) Uani 1 1 d . . .
C10B C 0.4289(6) 0.9023(5) 0.3110(4) 0.0153(15) Uani 1 1 d . . .
C11B C 0.4907(6) 0.8740(5) 0.3833(4) 0.0208(17) Uani 1 1 d . . .
H11C H 0.4478 0.8398 0.4213 0.025 Uiso 1 1 calc R . .
C12B C 0.6107(7) 0.8936(5) 0.4012(5) 0.0245(18) Uani 1 1 d . . .
H12C H 0.6535 0.8729 0.4521 0.029 Uiso 1 1 calc R . .
C13B C 0.6727(7) 0.9417(6) 0.3496(5) 0.0275(19) Uani 1 1 d . . .
H13B H 0.7596 0.9572 0.3644 0.033 Uiso 1 1 calc R . .
C14B C 0.6129(7) 0.9680(5) 0.2774(5) 0.0261(19) Uani 1 1 d . . .
H14B H 0.6569 1.0014 0.2396 0.031 Uiso 1 1 calc R . .
C15B C 0.4916(7) 0.9477(5) 0.2574(5) 0.0198(17) Uani 1 1 d . . .
H15B H 0.4490 0.9655 0.2048 0.024 Uiso 1 1 calc R . .
C16B C 0.2218(6) 0.7857(5) 0.1890(4) 0.0182(16) Uani 1 1 d . . .
C17B C 0.2206(7) 0.6911(5) 0.1997(5) 0.0214(17) Uani 1 1 d . . .
H17B H 0.2463 0.6736 0.2564 0.026 Uiso 1 1 calc R . .
C18B C 0.1829(7) 0.6217(5) 0.1300(5) 0.0249(18) Uani 1 1 d . . .
H18B H 0.1784 0.5531 0.1369 0.030 Uiso 1 1 calc R . .
C19B C 0.1514(7) 0.6471(6) 0.0509(5) 0.032(2) Uani 1 1 d . . .
H19B H 0.1252 0.5964 0.0015 0.038 Uiso 1 1 calc R . .
C20B C 0.1557(7) 0.7404(6) 0.0397(5) 0.0260(18) Uani 1 1 d . . .
H20B H 0.1335 0.7582 -0.0173 0.031 Uiso 1 1 calc R . .
C21B C 0.1918(6) 0.8105(6) 0.1098(4) 0.0208(17) Uani 1 1 d . . .
H21B H 0.1960 0.8790 0.1026 0.025 Uiso 1 1 calc R . .
C22B C 0.2151(6) 0.8238(5) 0.3614(4) 0.0129(14) Uani 1 1 d . . .
C23B C 0.1159(6) 0.7394(5) 0.3434(5) 0.0175(17) Uani 1 1 d . . .
H23B H 0.0791 0.7048 0.2855 0.021 Uiso 1 1 calc R . .
C24B C 0.0703(6) 0.7053(5) 0.4068(4) 0.0186(16) Uani 1 1 d . . .
H24B H -0.0019 0.6476 0.3942 0.022 Uiso 1 1 calc R . .
C25B C 0.1239(6) 0.7504(5) 0.4867(5) 0.0208(17) Uani 1 1 d . . .
H25B H 0.0922 0.7231 0.5322 0.025 Uiso 1 1 calc R . .
C26B C 0.2211(6) 0.8328(5) 0.5057(4) 0.0164(15) Uani 1 1 d . . .
H26B H 0.2587 0.8655 0.5642 0.020 Uiso 1 1 calc R . .
C27B C 0.2655(6) 0.8695(5) 0.4424(4) 0.0167(15) Uani 1 1 d . . .
H27B H 0.3348 0.9297 0.4554 0.020 Uiso 1 1 calc R . .
C1S C 0.8569(8) 0.6893(8) 1.0388(6) 0.062(3) Uani 1 1 d . . .
H1S1 H 0.8930 0.6485 1.0759 0.074 Uiso 1 1 calc R . .
H1S2 H 0.9136 0.7566 1.0513 0.074 Uiso 1 1 calc R . .
Cl1 Cl 0.8345(3) 0.6434(2) 0.93450(18) 0.0688(9) Uani 1 1 d . . .
Cl2 Cl 0.7305(2) 0.6913(2) 1.0607(2) 0.0649(8) Uani 1 1 d . . .
C2S C 0.3759(14) 0.0768(10) -0.0045(10) 0.060(6) Uani 0.50 1 d PD . .
H2S1 H 0.4494 0.1041 -0.0207 0.071 Uiso 0.50 1 calc PR A 1
H2S2 H 0.3090 0.0860 -0.0472 0.071 Uiso 0.50 1 calc PR A 1
Cl3A Cl 0.3510(8) -0.0430(7) 0.0066(6) 0.051(3) Uani 0.25 1 d PD B 1
Cl3B Cl 0.4733(11) 0.0244(8) -0.0249(7) 0.063(3) Uani 0.25 1 d PD . 2
Cl4A Cl 0.3884(5) 0.1287(5) 0.0883(3) 0.085(2) Uani 0.50 1 d PD B .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'
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
C2A C1A B5A 113.2(6) .
C2A C1A B6A 62.8(5) .
B5A C1A B6A 62.8(5) .
C2A C1A B4A 113.2(5) .
B5A C1A B4A 64.1(5) .
B6A C1A B4A 116.8(5) .
C2A C1A Rh3A 69.7(3) .
B5A C1A Rh3A 124.1(5) .
B6A C1A Rh3A 128.0(5) .
B4A C1A Rh3A 64.6(3) .
C2A C1A H1A 118.9 .
B5A C1A H1A 116.5 .
B6A C1A H1A 113.8 .
B4A C1A H1A 119.1 .
Rh3A C1A H1A 106.5 .
C1A C2A B11A 111.7(6) .
C1A C2A B6A 62.3(4) .
B11A C2A B6A 62.8(5) .
C1A C2A B7A 110.8(5) .
B11A C2A B7A 64.5(4) .
B6A C2A B7A 116.6(6) .
C1A C2A Rh3A 69.0(3) .
B11A C2A Rh3A 122.8(4) .
B6A C2A Rh3A 126.9(5) .
B7A C2A Rh3A 63.1(3) .
C1A C2A H2A 120.4 .
B11A C2A H2A 116.8 .
B6A C2A H2A 113.8 .
B7A C2A H2A 119.9 .
Rh3A C2A H2A 108.0 .
B7A Rh3A B4A 84.7(3) .
B7A Rh3A O1A 101.8(3) .
B4A Rh3A O1A 160.3(2) .
B7A Rh3A O2A 154.5(2) .
B4A Rh3A O2A 108.2(2) .
O1A Rh3A O2A 59.15(17) .
B7A Rh3A B8A 50.3(3) .
B4A Rh3A B8A 49.7(3) .
O1A Rh3A B8A 146.4(2) .
O2A Rh3A B8A 153.1(2) .
B7A Rh3A C1A 78.4(3) .
B4A Rh3A C1A 47.2(3) .
O1A Rh3A C1A 115.4(2) .
O2A Rh3A C1A 94.2(2) .
B8A Rh3A C1A 80.5(3) .
B7A Rh3A C2A 47.8(3) .
B4A Rh3A C2A 78.5(3) .
O1A Rh3A C2A 92.1(2) .
O2A Rh3A C2A 112.0(2) .
B8A Rh3A C2A 81.3(3) .
C1A Rh3A C2A 41.3(2) .
B7A Rh3A P1A 113.7(2) .
B4A Rh3A P1A 101.5(2) .
O1A Rh3A P1A 92.92(13) .
O2A Rh3A P1A 85.88(13) .
B8A Rh3A P1A 84.7(2) .
C1A Rh3A P1A 147.02(18) .
C2A Rh3A P1A 161.42(18) .
C1A B4A B9A 101.0(5) .
C1A B4A B5A 55.9(4) .
B9A B4A B5A 59.6(4) .
C1A B4A B8A 105.3(5) .
B9A B4A B8A 58.8(4) .
B5A B4A B8A 107.9(6) .
C1A B4A Rh3A 68.2(3) .
B9A B4A Rh3A 118.1(5) .
B5A B4A Rh3A 120.0(5) .
B8A B4A Rh3A 66.0(4) .
C1A B4A H4A 126.2 .
B9A B4A H4A 123.0 .
B5A B4A H4A 120.2 .
B8A B4A H4A 122.7 .
Rh3A B4A H4A 108.8 .
C1A B5A B6A 59.1(4) .
C1A B5A B9A 104.4(6) .
B6A B5A B9A 107.8(6) .
C1A B5A B4A 60.1(4) .
B6A B5A B4A 110.3(6) .
B9A B5A B4A 60.0(5) .
C1A B5A B10A 103.2(6) .
B6A B5A B10A 59.2(5) .
B9A B5A B10A 59.4(5) .
B4A B5A B10A 107.9(6) .
C1A B5A H5A 124.9 .
B6A B5A H5A 120.8 .
B9A B5A H5A 122.9 .
B4A B5A H5A 120.1 .
B10A B5A H5A 123.6 .
C1A B6A C2A 54.9(4) .
C1A B6A B11A 101.7(6) .
C2A B6A B11A 57.5(5) .
C1A B6A B5A 58.1(4) .
C2A B6A B5A 103.1(6) .
B11A B6A B5A 108.1(6) .
C1A B6A B10A 104.7(6) .
C2A B6A B10A 103.8(6) .
B11A B6A B10A 59.5(5) .
B5A B6A B10A 62.2(5) .
C1A B6A H6A 126.2 .
C2A B6A H6A 126.2 .
B11A B6A H6A 123.3 .
B5A B6A H6A 121.5 .
B10A B6A H6A 122.1 .
C2A B7A B12A 101.3(5) .
C2A B7A B11A 55.1(4) .
B12A B7A B11A 58.9(4) .
C2A B7A B8A 106.0(5) .
B12A B7A B8A 59.5(4) .
B11A B7A B8A 106.9(6) .
C2A B7A Rh3A 69.2(4) .
B12A B7A Rh3A 119.8(5) .
B11A B7A Rh3A 119.9(5) .
B8A B7A Rh3A 66.6(4) .
C2A B7A H7A 125.8 .
B12A B7A H7A 122.4 .
B11A B7A H7A 121.5 .
B8A B7A H7A 122.5 .
Rh3A B7A H7A 107.7 .
B9A B8A B12A 59.6(5) .
B9A B8A B4A 60.2(4) .
B12A B8A B4A 106.5(6) .
B9A B8A B7A 105.9(6) .
B12A B8A B7A 59.3(4) .
B4A B8A B7A 104.0(5) .
B9A B8A Rh3A 117.8(5) .
B12A B8A Rh3A 116.4(5) .
B4A B8A Rh3A 64.3(3) .
B7A B8A Rh3A 63.0(3) .
B9A B8A H8A 120.0 .
B12A B8A H8A 120.7 .
B4A B8A H8A 123.8 .
B7A B8A H8A 125.0 .
Rh3A B8A H8A 112.7 .
B12A B9A B8A 60.7(5) .
B12A B9A B10A 59.6(5) .
B8A B9A B10A 110.3(6) .
B12A B9A B5A 107.8(6) .
B8A B9A B5A 110.3(6) .
B10A B9A B5A 60.8(5) .
B12A B9A B4A 108.0(6) .
B8A B9A B4A 61.0(5) .
B10A B9A B4A 109.4(5) .
B5A B9A B4A 60.4(4) .
B12A B9A H9A 122.4 .
B8A B9A H9A 119.7 .
B10A B9A H9A 120.7 .
B5A B9A H9A 121.0 .
B4A B9A H9A 121.3 .
B11A B10A B6A 59.8(5) .
B11A B10A B12A 60.7(5) .
B6A B10A B12A 109.0(6) .
B11A B10A B9A 107.5(6) .
B6A B10A B9A 107.7(6) .
B12A B10A B9A 59.8(5) .
B11A B10A B5A 105.4(6) .
B6A B10A B5A 58.5(5) .
B12A B10A B5A 107.2(6) .
B9A B10A B5A 59.9(4) .
B11A B10A H10A 122.5 .
B6A B10A H10A 121.7 .
B12A B10A H10A 121.0 .
B9A B10A H10A 121.8 .
B5A B10A H10A 123.4 .
C2A B11A B10A 106.4(6) .
C2A B11A B6A 59.7(5) .
B10A B11A B6A 60.7(5) .
C2A B11A B12A 106.1(6) .
B10A B11A B12A 60.5(5) .
B6A B11A B12A 109.6(6) .
C2A B11A B7A 60.5(4) .
B10A B11A B7A 109.2(6) .
B6A B11A B7A 110.8(6) .
B12A B11A B7A 59.7(4) .
C2A B11A H11A 123.4 .
B10A B11A H11A 121.7 .
B6A B11A H11A 120.0 .
B12A B11A H11A 122.0 .
B7A B11A H11A 120.2 .
B10A B12A B9A 60.6(5) .
B10A B12A B11A 58.8(5) .
B9A B12A B11A 106.5(6) .
B10A B12A B7A 109.3(6) .
B9A B12A B7A 107.6(6) .
B11A B12A B7A 61.5(5) .
B10A B12A B8A 110.4(6) .
B9A B12A B8A 59.7(5) .
B11A B12A B8A 110.4(6) .
B7A B12A B8A 61.3(4) .
B10A B12A H12A 120.9 .
B9A B12A H12A 122.9 .
B11A B12A H12A 121.7 .
B7A B12A H12A 120.8 .
B8A B12A H12A 119.8 .
C10A P1A C16A 109.3(3) .
C10A P1A C22A 106.2(3) .
C16A P1A C22A 100.9(3) .
C10A P1A Rh3A 107.4(2) .
C16A P1A Rh3A 118.2(2) .
C22A P1A Rh3A 114.2(2) .
N1A O1A Rh3A 93.2(4) .
N1A O2A Rh3A 93.0(4) .
O3A N1A O2A 122.0(6) .
O3A N1A O1A 123.5(6) .
O2A N1A O1A 114.5(5) .
C11A C10A C15A 117.7(6) .
C11A C10A P1A 119.3(5) .
C15A C10A P1A 122.8(5) .
C10A C11A C12A 121.2(7) .
C10A C11A H11 119.4 .
C12A C11A H11 119.4 .
C13A C12A C11A 119.3(7) .
C13A C12A H12 120.4 .
C11A C12A H12 120.4 .
C14A C13A C12A 120.3(7) .
C14A C13A H13A 119.9 .
C12A C13A H13A 119.9 .
C15A C14A C13A 120.1(7) .
C15A C14A H14A 119.9 .
C13A C14A H14A 119.9 .
C14A C15A C10A 121.3(7) .
C14A C15A H15A 119.3 .
C10A C15A H15A 119.3 .
C17A C16A C21A 119.0(6) .
C17A C16A P1A 120.8(5) .
C21A C16A P1A 119.9(5) .
C16A C17A C18A 120.7(7) .
C16A C17A H17A 119.7 .
C18A C17A H17A 119.7 .
C19A C18A C17A 119.8(7) .
C19A C18A H18A 120.1 .
C17A C18A H18A 120.1 .
C18A C19A C20A 120.6(6) .
C18A C19A H19A 119.7 .
C20A C19A H19A 119.7 .
C21A C20A C19A 118.5(7) .
C21A C20A H20A 120.7 .
C19A C20A H20A 120.7 .
C20A C21A C16A 121.4(6) .
C20A C21A H21A 119.3 .
C16A C21A H21A 119.3 .
C23A C22A C27A 119.6(7) .
C23A C22A P1A 124.2(5) .
C27A C22A P1A 116.0(5) .
C22A C23A C24A 118.9(7) .
C22A C23A H23A 120.6 .
C24A C23A H23A 120.6 .
C25A C24A C23A 121.4(7) .
C25A C24A H24A 119.3 .
C23A C24A H24A 119.3 .
C24A C25A C26A 120.4(7) .
C24A C25A H25A 119.8 .
C26A C25A H25A 119.8 .
C25A C26A C27A 120.2(7) .
C25A C26A H26A 119.9 .
C27A C26A H26A 119.9 .
C26A C27A C22A 119.6(7) .
C26A C27A H27A 120.2 .
C22A C27A H27A 120.2 .
C2B C1B B5B 111.8(6) .
C2B C1B B6B 61.6(5) .
B5B C1B B6B 63.2(5) .
C2B C1B B4B 111.7(5) .
B5B C1B B4B 63.5(5) .
B6B C1B B4B 116.1(6) .
C2B C1B Rh3B 68.9(4) .
B5B C1B Rh3B 123.2(5) .
B6B C1B Rh3B 126.2(6) .
B4B C1B Rh3B 64.6(3) .
C2B C1B H1B 120.4 .
B5B C1B H1B 116.8 .
B6B C1B H1B 114.4 .
B4B C1B H1B 119.5 .
Rh3B C1B H1B 107.5 .
C1B C2B B11B 111.9(6) .
C1B C2B B6B 62.9(5) .
B11B C2B B6B 62.2(5) .
C1B C2B B7B 112.0(6) .
B11B C2B B7B 63.5(5) .
B6B C2B B7B 115.8(6) .
C1B C2B Rh3B 68.6(4) .
B11B C2B Rh3B 123.5(5) .
B6B C2B Rh3B 127.1(6) .
B7B C2B Rh3B 65.1(3) .
C1B C2B H2B 119.9 .
B11B C2B H2B 117.3 .
B6B C2B H2B 114.2 .
B7B C2B H2B 119.5 .
Rh3B C2B H2B 107.0 .
B4B Rh3B B7B 84.8(3) .
B4B Rh3B B8B 49.7(3) .
B7B Rh3B B8B 50.1(3) .
B4B Rh3B C1B 47.8(3) .
B7B Rh3B C1B 79.3(3) .
B8B Rh3B C1B 81.4(3) .
B4B Rh3B C2B 79.5(3) .
B7B Rh3B C2B 47.5(3) .
B8B Rh3B C2B 81.4(3) .
C1B Rh3B C2B 42.6(3) .
B4B Rh3B O1B 102.3(2) .
B7B Rh3B O1B 160.2(3) .
B8B Rh3B O1B 146.4(3) .
C1B Rh3B O1B 91.7(2) .
C2B Rh3B O1B 115.0(2) .
B4B Rh3B O2B 152.8(2) .
B7B Rh3B O2B 107.2(3) .
B8B Rh3B O2B 154.0(2) .
C1B Rh3B O2B 109.3(2) .
C2B Rh3B O2B 90.7(2) .
O1B Rh3B O2B 58.97(18) .
B4B Rh3B P1B 105.0(2) .
B7B Rh3B P1B 111.4(2) .
B8B Rh3B P1B 85.8(2) .
C1B Rh3B P1B 151.2(2) .
C2B Rh3B P1B 158.6(2) .
O1B Rh3B P1B 84.87(14) .
O2B Rh3B P1B 93.39(13) .
C1B B4B B9B 101.2(6) .
C1B B4B B8B 105.5(6) .
B9B B4B B8B 60.1(4) .
C1B B4B B5B 56.5(5) .
B9B B4B B5B 58.4(5) .
B8B B4B B5B 107.8(6) .
C1B B4B Rh3B 67.6(4) .
B9B B4B Rh3B 118.7(5) .
B8B B4B Rh3B 65.7(4) .
B5B B4B Rh3B 119.7(5) .
C1B B4B H4B 126.1 .
B9B B4B H4B 122.6 .
B8B B4B H4B 122.3 .
B5B B4B H4B 120.7 .
Rh3B B4B H4B 109.0 .
C1B B5B B9B 104.9(6) .
C1B B5B B10B 104.0(7) .
B9B B5B B10B 59.6(5) .
C1B B5B B6B 59.1(5) .
B9B B5B B6B 108.0(7) .
B10B B5B B6B 59.4(6) .
C1B B5B B4B 60.0(5) .
B9B B5B B4B 59.8(5) .
B10B B5B B4B 107.9(6) .
B6B B5B B4B 109.8(6) .
C1B B5B H5B 124.5 .
B9B B5B H5B 122.6 .
B10B B5B H5B 123.2 .
B6B B5B H5B 120.9 .
B4B B5B H5B 120.5 .
C2B B6B C1B 55.5(5) .
C2B B6B B11B 58.1(5) .
C1B B6B B11B 102.8(6) .
C2B B6B B10B 103.8(6) .
C1B B6B B10B 102.9(6) .
B11B B6B B10B 60.7(5) .
C2B B6B B5B 102.5(6) .
C1B B6B B5B 57.6(5) .
B11B B6B B5B 107.5(6) .
B10B B6B B5B 59.4(5) .
C2B B6B H6B 125.8 .
C1B B6B H6B 126.2 .
B11B B6B H6B 122.2 .
B10B B6B H6B 123.3 .
B5B B6B H6B 123.0 .
C2B B7B B12B 101.2(6) .
C2B B7B B11B 56.0(5) .
B12B B7B B11B 58.9(5) .
C2B B7B B8B 104.9(6) .
B12B B7B B8B 60.1(5) .
B11B B7B B8B 107.8(6) .
C2B B7B Rh3B 67.4(4) .
B12B B7B Rh3B 118.2(5) .
B11B B7B Rh3B 119.0(5) .
B8B B7B Rh3B 65.1(4) .
C2B B7B H7B 126.3 .
B12B B7B H7B 122.4 .
B11B B7B H7B 120.7 .
B8B B7B H7B 122.7 .
Rh3B B7B H7B 109.7 .
B9B B8B B12B 59.1(5) .
B9B B8B B4B 59.2(4) .
B12B B8B B4B 105.7(6) .
B9B B8B B7B 105.3(6) .
B12B B8B B7B 58.2(5) .
B4B B8B B7B 105.6(6) .
B9B B8B Rh3B 116.9(5) .
B12B B8B Rh3B 116.3(5) .
B4B B8B Rh3B 64.6(4) .
B7B B8B Rh3B 64.8(4) .
B9B B8B H8B 121.1 .
B12B B8B H8B 121.6 .
B4B B8B H8B 123.6 .
B7B B8B H8B 124.1 .
Rh3B B8B H8B 112.2 .
B10B B9B B5B 60.2(5) .
B10B B9B B12B 59.6(5) .
B5B B9B B12B 107.7(7) .
B10B B9B B4B 109.9(6) .
B5B B9B B4B 61.8(5) .
B12B B9B B4B 108.0(6) .
B10B B9B B8B 110.3(6) .
B5B B9B B8B 111.0(6) .
B12B B9B B8B 60.6(4) .
B4B B9B B8B 60.7(4) .
B10B B9B H9B 120.8 .
B5B B9B H9B 120.6 .
B12B B9B H9B 122.6 .
B4B B9B H9B 120.8 .
B8B B9B H9B 119.8 .
B9B B10B B12B 61.0(5) .
B9B B10B B5B 60.1(5) .
B12B B10B B5B 108.7(6) .
B9B B10B B6B 109.8(6) .
B12B B10B B6B 108.5(7) .
B5B B10B B6B 61.2(6) .
B9B B10B B11B 108.6(6) .
B12B B10B B11B 59.9(5) .
B5B B10B B11B 107.7(7) .
B6B B10B B11B 59.2(5) .
B9B B10B H10B 120.6 .
B12B B10B H10B 121.3 .
B5B B10B H10B 121.4 .
B6B B10B H10B 121.0 .
B11B B10B H10B 122.3 .
C2B B11B B6B 59.7(5) .
C2B B11B B12B 105.0(6) .
B6B B11B B12B 109.0(7) .
C2B B11B B10B 104.4(7) .
B6B B11B B10B 60.1(5) .
B12B B11B B10B 59.6(5) .
C2B B11B B7B 60.5(5) .
B6B B11B B7B 111.2(6) .
B12B B11B B7B 59.5(5) .
B10B B11B B7B 107.9(6) .
C2B B11B H11B 124.2 .
B6B B11B H11B 119.8 .
B12B B11B H11B 122.7 .
B10B B11B H11B 123.1 .
B7B B11B H11B 120.2 .
B10B B12B B11B 60.6(5) .
B10B B12B B7B 110.4(7) .
B11B B12B B7B 61.6(5) .
B10B B12B B9B 59.3(5) .
B11B B12B B9B 107.8(6) .
B7B B12B B9B 108.9(6) .
B10B B12B B8B 109.8(6) .
B11B B12B B8B 111.2(6) .
B7B B12B B8B 61.7(5) .
B9B B12B B8B 60.3(5) .
B10B B12B H12B 120.9 .
B11B B12B H12B 120.6 .
B7B B12B H12B 120.0 .
B9B B12B H12B 122.5 .
B8B B12B H12B 119.8 .
C22B P1B C10B 107.5(3) .
C22B P1B C16B 108.4(3) .
C10B P1B C16B 102.4(3) .
C22B P1B Rh3B 105.5(2) .
C10B P1B Rh3B 112.5(2) .
C16B P1B Rh3B 119.9(2) .
N1B O1B Rh3B 93.5(4) .
N1B O2B Rh3B 92.4(4) .
O3B N1B O1B 124.1(6) .
O3B N1B O2B 120.7(7) .
O1B N1B O2B 115.1(6) .
C15B C10B C11B 118.5(7) .
C15B C10B P1B 117.3(5) .
C11B C10B P1B 124.1(5) .
C12B C11B C10B 120.0(7) .
C12B C11B H11C 120.0 .
C10B C11B H11C 120.0 .
C11B C12B C13B 121.2(7) .
C11B C12B H12C 119.4 .
C13B C12B H12C 119.4 .
C14B C13B C12B 119.6(7) .
C14B C13B H13B 120.2 .
C12B C13B H13B 120.2 .
C13B C14B C15B 120.2(7) .
C13B C14B H14B 119.9 .
C15B C14B H14B 119.9 .
C14B C15B C10B 120.5(7) .
C14B C15B H15B 119.8 .
C10B C15B H15B 119.8 .
C21B C16B C17B 120.1(7) .
C21B C16B P1B 120.1(6) .
C17B C16B P1B 119.7(5) .
C18B C17B C16B 118.8(7) .
C18B C17B H17B 120.6 .
C16B C17B H17B 120.6 .
C17B C18B C19B 120.5(7) .
C17B C18B H18B 119.8 .
C19B C18B H18B 119.8 .
C20B C19B C18B 121.1(7) .
C20B C19B H19B 119.5 .
C18B C19B H19B 119.5 .
C19B C20B C21B 118.8(7) .
C19B C20B H20B 120.6 .
C21B C20B H20B 120.6 .
C16B C21B C20B 120.7(7) .
C16B C21B H21B 119.7 .
C20B C21B H21B 119.7 .
C27B C22B C23B 119.1(6) .
C27B C22B P1B 119.3(5) .
C23B C22B P1B 121.4(5) .
C24B C23B C22B 119.4(7) .
C24B C23B H23B 120.3 .
C22B C23B H23B 120.3 .
C25B C24B C23B 120.2(7) .
C25B C24B H24B 119.9 .
C23B C24B H24B 119.9 .
C24B C25B C26B 121.3(7) .
C24B C25B H25B 119.3 .
C26B C25B H25B 119.3 .
C25B C26B C27B 118.9(7) .
C25B C26B H26B 120.5 .
C27B C26B H26B 120.5 .
C22B C27B C26B 120.9(7) .
C22B C27B H27B 119.5 .
C26B C27B H27B 119.5 .
Cl2 C1S Cl1 113.5(5) .
Cl2 C1S H1S1 108.9 .
Cl1 C1S H1S1 108.9 .
Cl2 C1S H1S2 108.9 .
Cl1 C1S H1S2 108.9 .
H1S1 C1S H1S2 107.7 .
Cl4A C2S Cl3B 123.8(12) .
Cl4A C2S Cl3A 103.8(10) .
Cl3B C2S Cl3A 62.7(7) .
Cl4A C2S H2S1 111.0 .
Cl3B C2S H2S1 48.4 .
Cl3A C2S H2S1 111.0 .
Cl4A C2S H2S2 111.0 .
Cl3B C2S H2S2 125.0 .
Cl3A C2S H2S2 111.0 .
H2S1 C2S H2S2 109.0 .
Cl3B Cl3B C2S 125.1(14) 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.569(9) .
C1A B5A 1.678(11) .
C1A B6A 1.697(10) .
C1A B4A 1.756(10) .
C1A Rh3A 2.221(7) .
C1A H1A 1.0001 .
C2A B11A 1.666(11) .
C2A B6A 1.704(11) .
C2A B7A 1.768(10) .
C2A Rh3A 2.231(7) .
C2A H2A 1.0001 .
Rh3A B7A 2.128(8) .
Rh3A B4A 2.161(8) .
Rh3A O1A 2.184(5) .
Rh3A O2A 2.190(5) .
Rh3A B8A 2.192(8) .
Rh3A P1A 2.3219(18) .
B4A B9A 1.814(12) .
B4A B5A 1.823(12) .
B4A B8A 1.830(11) .
B4A H4A 1.0001 .
B5A B6A 1.759(12) .
B5A B9A 1.809(11) .
B5A B10A 1.825(12) .
B5A H5A 1.0001 .
B6A B11A 1.755(12) .
B6A B10A 1.772(11) .
B6A H6A 1.0001 .
B7A B12A 1.801(11) .
B7A B11A 1.833(11) .
B7A B8A 1.838(11) .
B7A H7A 1.0001 .
B8A B9A 1.788(12) .
B8A B12A 1.805(11) .
B8A H8A 1.0001 .
B9A B12A 1.785(12) .
B9A B10A 1.799(12) .
B9A H9A 1.0001 .
B10A B11A 1.751(12) .
B10A B12A 1.782(12) .
B10A H10A 1.0001 .
B11A B12A 1.786(12) .
B11A H11A 1.0001 .
B12A H12A 1.0001 .
P1A C10A 1.809(7) .
P1A C16A 1.809(7) .
P1A C22A 1.840(7) .
O1A N1A 1.286(7) .
O2A N1A 1.281(7) .
O3A N1A 1.213(7) .
C10A C11A 1.391(9) .
C10A C15A 1.410(10) .
C11A C12A 1.392(10) .
C11A H11 1.0000 .
C12A C13A 1.388(10) .
C12A H12 1.0000 .
C13A C14A 1.383(10) .
C13A H13A 1.0000 .
C14A C15A 1.364(10) .
C14A H14A 1.0000 .
C15A H15A 1.0000 .
C16A C17A 1.386(9) .
C16A C21A 1.408(9) .
C17A C18A 1.389(9) .
C17A H17A 1.0000 .
C18A C19A 1.385(9) .
C18A H18A 1.0000 .
C19A C20A 1.416(10) .
C19A H19A 1.0000 .
C20A C21A 1.375(10) .
C20A H20A 1.0000 .
C21A H21A 1.0000 .
C22A C23A 1.394(9) .
C22A C27A 1.420(10) .
C23A C24A 1.407(10) .
C23A H23A 1.0000 .
C24A C25A 1.365(11) .
C24A H24A 1.0000 .
C25A C26A 1.384(11) .
C25A H25A 1.0000 .
C26A C27A 1.394(10) .
C26A H26A 1.0000 .
C27A H27A 1.0000 .
C1B C2B 1.599(11) .
C1B B5B 1.699(12) .
C1B B6B 1.727(12) .
C1B B4B 1.764(11) .
C1B Rh3B 2.201(7) .
C1B H1B 1.0001 .
C2B B11B 1.679(11) .
C2B B6B 1.707(12) .
C2B B7B 1.762(11) .
C2B Rh3B 2.205(7) .
C2B H2B 1.0001 .
Rh3B B4B 2.150(8) .
Rh3B B7B 2.166(9) .
Rh3B B8B 2.171(8) .
Rh3B O1B 2.209(5) .
Rh3B O2B 2.223(5) .
Rh3B P1B 2.3261(19) .
B4B B9B 1.788(12) .
B4B B8B 1.816(11) .
B4B B5B 1.823(12) .
B4B H4B 1.0001 .
B5B B9B 1.763(12) .
B5B B10B 1.765(14) .
B5B B6B 1.796(14) .
B5B H5B 1.0001 .
B6B B11B 1.749(14) .
B6B B10B 1.765(13) .
B6B H6B 1.0001 .
B7B B12B 1.774(13) .
B7B B11B 1.811(11) .
B7B B8B 1.838(12) .
B7B H7B 1.0001 .
B8B B9B 1.804(12) .
B8B B12B 1.810(11) .
B8B H8B 1.0001 .
B9B B10B 1.753(13) .
B9B B12B 1.783(12) .
B9B H9B 1.0001 .
B10B B12B 1.759(13) .
B10B B11B 1.776(14) .
B10B H10B 1.0001 .
B11B B12B 1.763(13) .
B11B H11B 1.0001 .
B12B H12B 1.0001 .
P1B C22B 1.821(7) .
P1B C10B 1.822(7) .
P1B C16B 1.830(7) .
O1B N1B 1.284(8) .
O2B N1B 1.300(8) .
O3B N1B 1.222(8) .
C10B C15B 1.412(10) .
C10B C11B 1.417(10) .
C11B C12B 1.386(10) .
C11B H11C 1.0000 .
C12B C13B 1.393(11) .
C12B H12C 1.0000 .
C13B C14B 1.392(11) .
C13B H13B 1.0000 .
C14B C15B 1.398(10) .
C14B H14B 1.0000 .
C15B H15B 1.0000 .
C16B C21B 1.389(10) .
C16B C17B 1.397(10) .
C17B C18B 1.392(10) .
C17B H17B 1.0000 .
C18B C19B 1.393(11) .
C18B H18B 1.0000 .
C19B C20B 1.371(11) .
C19B H19B 1.0000 .
C20B C21B 1.405(10) .
C20B H20B 1.0000 .
C21B H21B 1.0000 .
C22B C27B 1.386(9) .
C22B C23B 1.416(9) .
C23B C24B 1.384(10) .
C23B H23B 1.0000 .
C24B C25B 1.372(10) .
C24B H24B 1.0000 .
C25B C26B 1.384(10) .
C25B H25B 1.0000 .
C26B C27B 1.388(9) .
C26B H26B 1.0000 .
C27B H27B 1.0000 .
C1S Cl2 1.721(10) .
C1S Cl1 1.771(10) .
C1S H1S1 1.0000 .
C1S H1S2 1.0000 .
C2S Cl4A 1.653(15) .
C2S Cl3B 1.711(15) .
C2S Cl3A 1.711(14) .
C2S H2S1 1.0000 .
C2S H2S2 1.0000 .
Cl3B Cl3B 1.31(2) 2_655
#BEGIN Loops that were not found in dictionaries:
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
_restr_distance_details
C2S CL4A 1_555 1.70 0.02 -0.047 'generated by SHELX DFIX'
C2S CL3A 1_555 1.70 0.02 0.011 'generated by SHELX DFIX'
C2S CL3B 1_555 1.70 0.02 0.011 'generated by SHELX DFIX'
#END Loops that were not found in dictionaries
