#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:35:17 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/79/1567995.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_1567995
loop_
_publ_author_name
'Rieg, Carolin'
'Kirchhof, Manuel'
'Gugeler, Katrin'
'Beurer, Ann-Katrin'
'Stein, Lukas'
'Dirnberger, Klaus'
'Frey, Wolfgang'
'Bruckner, Johanna R.'
'Traa, Yvonne'
'Kästner, Johannes'
'Ludwigs, Sabine'
'Laschat, Sabine'
'Dyballa, Michael'
_publ_section_title
;
 Determination of accessibility and spatial distribution of chiral Rh
 diene complexes immobilized on SBA-15 via phosphine-based solid-state NMR
 probe molecules
;
_journal_issue                   2
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              410
_journal_page_last               425
_journal_paper_doi               10.1039/D2CY01578A
_journal_volume                  13
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C44 H60 Cl N O3 P Rh, C H Cl3'
_chemical_formula_sum            'C45 H61 Cl4 N O3 P Rh'
_chemical_formula_weight         939.62
_chemical_name_systematic        'compound [RhCl(L1)(P(Ad)2(n-Bu))]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-08-08 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.654(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.862(2)
_cell_length_b                   19.566(4)
_cell_length_c                   12.200(2)
_cell_measurement_reflns_used    8546
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.437
_cell_measurement_theta_min      1.796
_cell_volume                     2409.8(8)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40091
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.437
_diffrn_reflns_theta_min         1.796
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.7264
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.137
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 3558 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         9910
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0684P)²+0.1095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                8546
_reflns_number_total             9910
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cy01578a2.cif
_cod_data_source_block           s2867lm_sq
_cod_depositor_comments          'Adding full bibliography for 1567995.cif.'
_cod_original_cell_volume        2409.9(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1567995
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.917
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.96915(4) 0.20362(2) 0.41922(3) 0.01616(12) Uani 1 1 d . . . . .
P1 P 1.10046(12) 0.20485(13) 0.30116(11) 0.0159(3) Uani 1 1 d . . . . .
Cl1 Cl 0.84842(17) 0.10084(9) 0.33604(15) 0.0283(4) Uani 1 1 d . . . . .
N1 N 0.8570(6) 0.0900(3) 0.6072(5) 0.0240(12) Uani 1 1 d . . . . .
C1 C 0.9808(7) 0.0676(4) 0.6165(6) 0.0239(15) Uani 1 1 d . . . . .
O1 O 1.0765(5) 0.1006(3) 0.6238(5) 0.0338(12) Uani 1 1 d . . . . .
O2 O 0.9864(5) -0.0006(3) 0.6227(5) 0.0352(12) Uani 1 1 d . . . . .
C2 C 0.8558(8) -0.0266(4) 0.5989(7) 0.0377(19) Uani 1 1 d . . . . .
H2A H 0.8587 -0.0654 0.6518 0.045 Uiso 1 1 calc R U . . .
H2B H 0.8155 -0.0424 0.5162 0.045 Uiso 1 1 calc R U . . .
O3 O 0.6743(5) 0.1548(3) 0.5326(5) 0.0310(11) Uani 1 1 d . . . . .
C3 C 0.7764(7) 0.0324(3) 0.6209(6) 0.0278(15) Uani 1 1 d . . . . .
H3 H 0.6862 0.0340 0.5574 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7648(8) 0.0331(4) 0.7418(6) 0.0311(17) Uani 1 1 d . . . . .
H4 H 0.7257 0.0781 0.7506 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8981(8) 0.0260(4) 0.8451(7) 0.0399(19) Uani 1 1 d . . . . .
H5A H 0.9318 -0.0206 0.8469 0.060 Uiso 1 1 calc R U . . .
H5B H 0.8860 0.0356 0.9193 0.060 Uiso 1 1 calc R U . . .
H5C H 0.9617 0.0586 0.8350 0.060 Uiso 1 1 calc R U . . .
C6 C 0.6692(10) -0.0227(5) 0.7483(9) 0.052(2) Uani 1 1 d . . . . .
H6A H 0.5827 -0.0159 0.6850 0.078 Uiso 1 1 calc R U . . .
H6B H 0.6592 -0.0205 0.8248 0.078 Uiso 1 1 calc R U . . .
H6C H 0.7043 -0.0676 0.7392 0.078 Uiso 1 1 calc R U . . .
C7 C 0.7927(7) 0.1512(3) 0.5578(6) 0.0220(14) Uani 1 1 d . . . . .
C8 C 0.8728(6) 0.2102(5) 0.5428(5) 0.0219(14) Uani 1 1 d . . . . .
C9 C 0.9969(8) 0.2349(4) 0.6453(6) 0.0276(15) Uani 1 1 d . . . . .
H9 H 1.0269 0.2071 0.7193 0.033 Uiso 1 1 calc R U . . .
C10 C 1.0924(7) 0.2426(4) 0.5820(5) 0.0256(15) Uani 1 1 d . . . . .
H10 H 1.1682 0.2151 0.5929 0.031 Uiso 1 1 calc R U . . .
C11 C 1.0481(7) 0.2978(3) 0.5045(5) 0.0237(14) Uani 1 1 d . . . . .
H11 H 1.0864 0.3152 0.4516 0.028 Uiso 1 1 calc R U . . .
C12 C 0.9247(7) 0.3243(3) 0.5231(6) 0.0284(16) Uani 1 1 d . . . . .
H12 H 0.8957 0.3718 0.4953 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8263(6) 0.2665(3) 0.4640(6) 0.0209(13) Uani 1 1 d . . . . .
C14 C 0.9586(8) 0.3102(4) 0.6543(6) 0.0317(17) Uani 1 1 d . . . . .
H14A H 0.8814 0.3150 0.6784 0.038 Uiso 1 1 calc R U . . .
H14B H 1.0336 0.3381 0.7059 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7048(7) 0.2788(4) 0.3590(6) 0.0278(16) Uani 1 1 d . . . . .
C16 C 0.6223(7) 0.2269(4) 0.2964(7) 0.0367(19) Uani 1 1 d . . . . .
H16 H 0.6395 0.1810 0.3231 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5162(8) 0.2415(5) 0.1964(7) 0.044(2) Uani 1 1 d . . . . .
H17 H 0.4615 0.2054 0.1525 0.053 Uiso 1 1 calc R U . . .
C18 C 0.4873(8) 0.3083(5) 0.1580(8) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.4121 0.3182 0.0893 0.057 Uiso 1 1 calc R U . . .
C19 C 0.5659(9) 0.3584(5) 0.2183(8) 0.051(2) Uani 1 1 d . . . . .
H19 H 0.5464 0.4041 0.1912 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6757(8) 0.3458(4) 0.3196(7) 0.0371(18) Uani 1 1 d . . . . .
H20 H 0.7303 0.3824 0.3615 0.045 Uiso 1 1 calc R U . . .
C21 C 1.2405(6) 0.2662(3) 0.3466(6) 0.0201(14) Uani 1 1 d . . . . .
H21A H 1.2818 0.2645 0.2866 0.024 Uiso 1 1 calc R U . . .
H21B H 1.2030 0.3126 0.3434 0.024 Uiso 1 1 calc R U . . .
C22 C 1.3508(6) 0.2578(4) 0.4675(6) 0.0244(15) Uani 1 1 d . . . . .
H22A H 1.3109 0.2516 0.5278 0.029 Uiso 1 1 calc R U . . .
H22B H 1.4024 0.2161 0.4671 0.029 Uiso 1 1 calc R U . . .
C23 C 1.4429(6) 0.3186(3) 0.5002(6) 0.0276(15) Uani 1 1 d . . . . .
H23A H 1.3919 0.3601 0.5028 0.033 Uiso 1 1 calc R U . . .
H23B H 1.4815 0.3255 0.4391 0.033 Uiso 1 1 calc R U . . .
C24 C 1.5547(7) 0.3086(5) 0.6201(7) 0.041(2) Uani 1 1 d . . . . .
H24A H 1.5167 0.3006 0.6804 0.062 Uiso 1 1 calc R U . . .
H24B H 1.6103 0.3497 0.6402 0.062 Uiso 1 1 calc R U . . .
H24C H 1.6086 0.2692 0.6164 0.062 Uiso 1 1 calc R U . . .
C25 C 0.9973(6) 0.2383(3) 0.1503(5) 0.0191(13) Uani 1 1 d . . . . .
C26 C 0.8649(6) 0.1974(5) 0.0989(5) 0.0257(14) Uani 1 1 d . . . . .
H26A H 0.8841 0.1488 0.0894 0.031 Uiso 1 1 calc R U . . .
H26B H 0.8173 0.1999 0.1541 0.031 Uiso 1 1 calc R U . . .
C27 C 0.7766(7) 0.2277(4) -0.0226(6) 0.0331(18) Uani 1 1 d . . . . .
H27 H 0.6936 0.2001 -0.0559 0.040 Uiso 1 1 calc R U . . .
C28 C 0.7413(7) 0.3004(4) -0.0036(6) 0.0387(19) Uani 1 1 d . . . . .
H28A H 0.6947 0.3010 0.0525 0.046 Uiso 1 1 calc R U . . .
H28B H 0.6817 0.3202 -0.0792 0.046 Uiso 1 1 calc R U . . .
C29 C 0.8685(7) 0.3425(4) 0.0457(6) 0.0332(17) Uani 1 1 d . . . . .
H29 H 0.8457 0.3909 0.0565 0.040 Uiso 1 1 calc R U . . .
C30 C 0.9588(6) 0.3130(4) 0.1659(6) 0.0244(15) Uani 1 1 d . . . . .
H30A H 0.9118 0.3142 0.2217 0.029 Uiso 1 1 calc R U . . .
H30B H 1.0397 0.3412 0.1991 0.029 Uiso 1 1 calc R U . . .
C31 C 1.0686(7) 0.2375(4) 0.0648(6) 0.0244(15) Uani 1 1 d . . . . .
H31A H 1.0924 0.1899 0.0530 0.029 Uiso 1 1 calc R U . . .
H31B H 1.1513 0.2644 0.0973 0.029 Uiso 1 1 calc R U . . .
C32 C 0.8502(8) 0.2248(4) -0.1061(6) 0.0351(19) Uani 1 1 d . . . . .
H32A H 0.7937 0.2431 -0.1841 0.042 Uiso 1 1 calc R U . . .
H32B H 0.8728 0.1769 -0.1165 0.042 Uiso 1 1 calc R U . . .
C33 C 0.9443(8) 0.3407(4) -0.0383(6) 0.0358(18) Uani 1 1 d . . . . .
H33A H 0.8890 0.3605 -0.1155 0.043 Uiso 1 1 calc R U . . .
H33B H 1.0262 0.3682 -0.0053 0.043 Uiso 1 1 calc R U . . .
C34 C 0.9785(7) 0.2680(4) -0.0542(6) 0.0302(17) Uani 1 1 d . . . . .
H34 H 1.0264 0.2669 -0.1102 0.036 Uiso 1 1 calc R U . . .
C35 C 1.1808(6) 0.1196(3) 0.2953(6) 0.0217(14) Uani 1 1 d . . . . .
C36 C 1.2186(7) 0.0909(4) 0.4197(6) 0.0284(16) Uani 1 1 d . . . . .
H36A H 1.1384 0.0872 0.4397 0.034 Uiso 1 1 calc R U . . .
H36B H 1.2811 0.1226 0.4768 0.034 Uiso 1 1 calc R U . . .
C37 C 1.2838(7) 0.0197(4) 0.4294(9) 0.042(2) Uani 1 1 d . . . . .
H37 H 1.3092 0.0016 0.5114 0.051 Uiso 1 1 calc R U . . .
C38 C 1.1865(8) -0.0271(4) 0.3440(9) 0.046(2) Uani 1 1 d . . . . .
H38A H 1.1067 -0.0309 0.3645 0.055 Uiso 1 1 calc R U . . .
H38B H 1.2260 -0.0732 0.3501 0.055 Uiso 1 1 calc R U . . .
C39 C 1.1461(8) -0.0013(4) 0.2169(8) 0.0376(19) Uani 1 1 d . . . . .
H39 H 1.0817 -0.0335 0.1611 0.045 Uiso 1 1 calc R U . . .
C40 C 1.0845(7) 0.0702(3) 0.2077(7) 0.0262(15) Uani 1 1 d . . . . .
H40A H 1.0615 0.0879 0.1266 0.031 Uiso 1 1 calc R U . . .
H40B H 1.0020 0.0671 0.2242 0.031 Uiso 1 1 calc R U . . .
C41 C 1.3043(6) 0.1246(3) 0.2633(7) 0.0273(15) Uani 1 1 d . . . . .
H41A H 1.2795 0.1432 0.1826 0.033 Uiso 1 1 calc R U . . .
H41B H 1.3690 0.1561 0.3186 0.033 Uiso 1 1 calc R U . . .
C42 C 1.4080(7) 0.0274(4) 0.3974(9) 0.045(2) Uani 1 1 d . . . . .
H42A H 1.4526 -0.0173 0.4044 0.053 Uiso 1 1 calc R U . . .
H42B H 1.4708 0.0597 0.4527 0.053 Uiso 1 1 calc R U . . .
C43 C 1.2723(8) 0.0047(4) 0.1873(9) 0.044(2) Uani 1 1 d . . . . .
H43A H 1.3149 -0.0407 0.1948 0.053 Uiso 1 1 calc R U . . .
H43B H 1.2482 0.0204 0.1049 0.053 Uiso 1 1 calc R U . . .
C44 C 1.3676(8) 0.0544(4) 0.2696(9) 0.043(2) Uani 1 1 d . . . . .
H44 H 1.4481 0.0586 0.2487 0.052 Uiso 1 1 calc R U . . .
C1X C 0.3132(9) 0.4615(4) 0.8286(7) 0.044(2) Uani 1 1 d . . . . .
H1X H 0.2678 0.5003 0.7811 0.053 Uiso 0.5849 1 d . U P A 1
H1Y H 0.2966 0.5088 0.8025 0.053 Uiso 0.4151 1 d . U P A 2
Cl1X Cl 0.2098(2) 0.43176(18) 0.8984(2) 0.0723(8) Uani 1 1 d . . . . .
Cl2X Cl 0.3474(14) 0.4092(7) 0.7364(13) 0.082(3) Uani 0.58(2) 1 d . U P A 1
Cl3X Cl 0.4519(13) 0.4954(10) 0.9373(6) 0.104(5) Uani 0.58(2) 1 d . U P A 1
Cl2Y Cl 0.286(2) 0.4020(10) 0.7105(15) 0.087(5) Uani 0.42(2) 1 d . U P A 2
Cl3Y Cl 0.4784(8) 0.4456(12) 0.9199(14) 0.094(6) Uani 0.42(2) 1 d . U P 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'
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'
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'
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 Rh1 C8 67.4(3) . . ?
C10 Rh1 C11 38.7(3) . . ?
C8 Rh1 C11 79.5(3) . . ?
C10 Rh1 C13 79.8(3) . . ?
C8 Rh1 C13 38.4(3) . . ?
C11 Rh1 C13 65.8(3) . . ?
C10 Rh1 P1 104.8(2) . . ?
C8 Rh1 P1 172.1(2) . . ?
C11 Rh1 P1 93.65(19) . . ?
C13 Rh1 P1 141.44(17) . . ?
C10 Rh1 Cl1 139.8(2) . . ?
C8 Rh1 Cl1 90.9(2) . . ?
C11 Rh1 Cl1 169.67(19) . . ?
C13 Rh1 Cl1 104.30(18) . . ?
P1 Rh1 Cl1 96.22(7) . . ?
C21 P1 C25 101.2(3) . . ?
C21 P1 C35 104.1(3) . . ?
C25 P1 C35 112.6(3) . . ?
C21 P1 Rh1 115.8(2) . . ?
C25 P1 Rh1 108.8(2) . . ?
C35 P1 Rh1 113.7(2) . . ?
C1 N1 C7 128.4(5) . . ?
C1 N1 C3 110.5(5) . . ?
C7 N1 C3 118.6(6) . . ?
O1 C1 O2 120.8(7) . . ?
O1 C1 N1 129.0(7) . . ?
O2 C1 N1 110.1(6) . . ?
C1 O2 C2 108.8(6) . . ?
O2 C2 C3 106.2(6) . . ?
O2 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
O2 C2 H2B 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
N1 C3 C4 111.6(6) . . ?
N1 C3 C2 99.2(6) . . ?
C4 C3 C2 115.5(6) . . ?
N1 C3 H3 110.0 . . ?
C4 C3 H3 110.0 . . ?
C2 C3 H3 110.0 . . ?
C3 C4 C6 110.1(7) . . ?
C3 C4 C5 113.8(7) . . ?
C6 C4 C5 110.3(6) . . ?
C3 C4 H4 107.5 . . ?
C6 C4 H4 107.5 . . ?
C5 C4 H4 107.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 N1 118.2(6) . . ?
O3 C7 C8 122.3(6) . . ?
N1 C7 C8 119.4(6) . . ?
C13 C8 C7 127.0(6) . . ?
C13 C8 C9 106.9(7) . . ?
C7 C8 C9 121.1(6) . . ?
C13 C8 Rh1 73.4(4) . . ?
C7 C8 Rh1 119.9(5) . . ?
C9 C8 Rh1 94.7(4) . . ?
C10 C9 C8 100.2(5) . . ?
C10 C9 C14 101.2(6) . . ?
C8 C9 C14 100.3(6) . . ?
C10 C9 H9 117.3 . . ?
C8 C9 H9 117.3 . . ?
C14 C9 H9 117.3 . . ?
C11 C10 C9 107.0(6) . . ?
C11 C10 Rh1 72.5(4) . . ?
C9 C10 Rh1 97.4(4) . . ?
C11 C10 H10 126.5 . . ?
C9 C10 H10 126.5 . . ?
Rh1 C10 H10 98.3 . . ?
C10 C11 C12 105.2(6) . . ?
C10 C11 Rh1 68.8(4) . . ?
C12 C11 Rh1 98.5(4) . . ?
C10 C11 H11 127.4 . . ?
C12 C11 H11 127.4 . . ?
Rh1 C11 H11 100.1 . . ?
C11 C12 C14 102.0(6) . . ?
C11 C12 C13 100.1(5) . . ?
C14 C12 C13 102.4(6) . . ?
C11 C12 H12 116.6 . . ?
C14 C12 H12 116.6 . . ?
C13 C12 H12 116.6 . . ?
C8 C13 C15 133.6(6) . . ?
C8 C13 C12 103.9(6) . . ?
C15 C13 C12 121.9(6) . . ?
C8 C13 Rh1 68.3(4) . . ?
C15 C13 Rh1 111.2(4) . . ?
C12 C13 Rh1 95.5(4) . . ?
C12 C14 C9 93.7(5) . . ?
C12 C14 H14A 113.0 . . ?
C9 C14 H14A 113.0 . . ?
C12 C14 H14B 113.0 . . ?
C9 C14 H14B 113.0 . . ?
H14A C14 H14B 110.4 . . ?
C16 C15 C20 118.8(7) . . ?
C16 C15 C13 123.2(6) . . ?
C20 C15 C13 117.9(7) . . ?
C17 C16 C15 120.1(8) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.7(9) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.3(8) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 121.8(8) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 119.2(8) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
C22 C21 P1 118.9(5) . . ?
C22 C21 H21A 107.6 . . ?
P1 C21 H21A 107.6 . . ?
C22 C21 H21B 107.6 . . ?
P1 C21 H21B 107.6 . . ?
H21A C21 H21B 107.0 . . ?
C23 C22 C21 112.2(6) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 111.5(6) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C25 C30 109.0(5) . . ?
C31 C25 C26 110.3(5) . . ?
C30 C25 C26 106.4(6) . . ?
C31 C25 P1 113.5(4) . . ?
C30 C25 P1 107.3(4) . . ?
C26 C25 P1 110.0(4) . . ?
C27 C26 C25 109.9(6) . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C32 C27 C28 111.4(6) . . ?
C32 C27 C26 109.6(6) . . ?
C28 C27 C26 108.3(6) . . ?
C32 C27 H27 109.2 . . ?
C28 C27 H27 109.2 . . ?
C26 C27 H27 109.2 . . ?
C27 C28 C29 108.9(6) . . ?
C27 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C28 C29 C33 110.8(6) . . ?
C28 C29 C30 109.7(6) . . ?
C33 C29 C30 108.5(6) . . ?
C28 C29 H29 109.3 . . ?
C33 C29 H29 109.3 . . ?
C30 C29 H29 109.3 . . ?
C29 C30 C25 109.9(5) . . ?
C29 C30 H30A 109.7 . . ?
C25 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C25 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C25 C31 C34 109.7(5) . . ?
C25 C31 H31A 109.7 . . ?
C34 C31 H31A 109.7 . . ?
C25 C31 H31B 109.7 . . ?
C34 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C27 C32 C34 108.9(6) . . ?
C27 C32 H32A 109.9 . . ?
C34 C32 H32A 109.9 . . ?
C27 C32 H32B 109.9 . . ?
C34 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C34 C33 C29 109.2(6) . . ?
C34 C33 H33A 109.9 . . ?
C29 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
C29 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C33 C34 C31 110.3(6) . . ?
C33 C34 C32 109.9(6) . . ?
C31 C34 C32 109.6(6) . . ?
C33 C34 H34 109.0 . . ?
C31 C34 H34 109.0 . . ?
C32 C34 H34 109.0 . . ?
C36 C35 C40 109.1(6) . . ?
C36 C35 C41 109.7(5) . . ?
C40 C35 C41 107.4(6) . . ?
C36 C35 P1 104.1(5) . . ?
C40 C35 P1 112.1(4) . . ?
C41 C35 P1 114.3(4) . . ?
C35 C36 C37 110.7(6) . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C42 110.1(8) . . ?
C38 C37 C36 108.2(6) . . ?
C42 C37 C36 108.1(6) . . ?
C38 C37 H37 110.1 . . ?
C42 C37 H37 110.1 . . ?
C36 C37 H37 110.1 . . ?
C37 C38 C39 111.6(7) . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C40 C39 C38 109.1(7) . . ?
C40 C39 C43 108.3(6) . . ?
C38 C39 C43 108.3(7) . . ?
C40 C39 H39 110.3 . . ?
C38 C39 H39 110.3 . . ?
C43 C39 H39 110.3 . . ?
C35 C40 C39 110.9(6) . . ?
C35 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.0 . . ?
C44 C41 C35 110.6(6) . . ?
C44 C41 H41A 109.5 . . ?
C35 C41 H41A 109.5 . . ?
C44 C41 H41B 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C37 C42 C44 109.8(6) . . ?
C37 C42 H42A 109.7 . . ?
C44 C42 H42A 109.7 . . ?
C37 C42 H42B 109.7 . . ?
C44 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C39 110.2(7) . . ?
C44 C43 H43A 109.6 . . ?
C39 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
C39 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C43 C44 C41 111.3(7) . . ?
C43 C44 C42 108.7(7) . . ?
C41 C44 C42 108.2(7) . . ?
C43 C44 H44 109.5 . . ?
C41 C44 H44 109.5 . . ?
C42 C44 H44 109.5 . . ?
Cl2X C1X Cl3X 114.0(7) . . ?
Cl2X C1X Cl1X 118.2(7) . . ?
Cl3X C1X Cl1X 106.8(5) . . ?
Cl1X C1X Cl3Y 108.9(5) . . ?
Cl1X C1X Cl2Y 103.3(9) . . ?
Cl3Y C1X Cl2Y 103.0(9) . . ?
Cl2X C1X H1X 105.5 . . ?
Cl3X C1X H1X 105.3 . . ?
Cl1X C1X H1X 106.0 . . ?
Cl1X C1X H1Y 113.7 . . ?
Cl3Y C1X H1Y 113.5 . . ?
Cl2Y C1X H1Y 113.5 . . ?
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
Rh1 C10 2.087(6) . ?
Rh1 C8 2.133(6) . ?
Rh1 C11 2.135(7) . ?
Rh1 C13 2.201(6) . ?
Rh1 P1 2.3718(14) . ?
Rh1 Cl1 2.4108(17) . ?
P1 C21 1.855(6) . ?
P1 C25 1.884(6) . ?
P1 C35 1.897(7) . ?
N1 C1 1.378(9) . ?
N1 C7 1.405(8) . ?
N1 C3 1.474(9) . ?
C1 O1 1.199(8) . ?
C1 O2 1.337(8) . ?
O2 C2 1.431(10) . ?
C2 C3 1.524(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C7 1.209(8) . ?
C3 C4 1.525(10) . ?
C3 H3 1.0000 . ?
C4 C6 1.529(10) . ?
C4 C5 1.535(10) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.497(10) . ?
C8 C13 1.426(10) . ?
C8 C9 1.540(10) . ?
C9 C10 1.511(10) . ?
C9 C14 1.547(10) . ?
C9 H9 1.0000 . ?
C10 C11 1.400(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.531(10) . ?
C11 H11 0.9500 . ?
C12 C14 1.529(10) . ?
C12 C13 1.540(9) . ?
C12 H12 1.0000 . ?
C13 C15 1.481(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.383(11) . ?
C15 C20 1.392(10) . ?
C16 C17 1.364(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.330(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(12) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.527(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.511(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C31 1.512(10) . ?
C25 C30 1.551(9) . ?
C25 C26 1.561(9) . ?
C26 C27 1.555(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.510(11) . ?
C27 C28 1.515(11) . ?
C27 H27 1.0000 . ?
C28 C29 1.528(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C33 1.533(11) . ?
C29 C30 1.544(9) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C34 1.540(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.551(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.500(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34 1.0000 . ?
C35 C36 1.525(9) . ?
C35 C40 1.530(9) . ?
C35 C41 1.532(9) . ?
C36 C37 1.548(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.493(12) . ?
C37 C42 1.543(11) . ?
C37 H37 1.0000 . ?
C38 C39 1.533(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.536(10) . ?
C39 C43 1.544(11) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C44 1.524(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C44 1.548(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.503(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 1.0000 . ?
C1X Cl2X 1.660(16) . ?
C1X Cl3X 1.730(11) . ?
C1X Cl1X 1.740(9) . ?
C1X Cl3Y 1.755(12) . ?
C1X Cl2Y 1.789(19) . ?
C1X H1X 0.9726 . ?
C1X H1Y 0.9746 . ?
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
C7 N1 C1 O1 28.2(12) . . . . ?
C3 N1 C1 O1 -170.3(7) . . . . ?
C7 N1 C1 O2 -154.9(6) . . . . ?
C3 N1 C1 O2 6.6(8) . . . . ?
O1 C1 O2 C2 -173.9(7) . . . . ?
N1 C1 O2 C2 8.9(8) . . . . ?
C1 O2 C2 C3 -20.2(8) . . . . ?
C1 N1 C3 C4 104.6(7) . . . . ?
C7 N1 C3 C4 -91.9(7) . . . . ?
C1 N1 C3 C2 -17.6(7) . . . . ?
C7 N1 C3 C2 145.9(6) . . . . ?
O2 C2 C3 N1 22.1(7) . . . . ?
O2 C2 C3 C4 -97.3(7) . . . . ?
N1 C3 C4 C6 174.2(6) . . . . ?
C2 C3 C4 C6 -73.5(9) . . . . ?
N1 C3 C4 C5 -61.5(8) . . . . ?
C2 C3 C4 C5 50.9(9) . . . . ?
C1 N1 C7 O3 162.8(7) . . . . ?
C3 N1 C7 O3 2.6(9) . . . . ?
C1 N1 C7 C8 -19.6(10) . . . . ?
C3 N1 C7 C8 -179.8(6) . . . . ?
O3 C7 C8 C13 -24.0(11) . . . . ?
N1 C7 C8 C13 158.6(7) . . . . ?
O3 C7 C8 C9 127.7(7) . . . . ?
N1 C7 C8 C9 -49.7(9) . . . . ?
O3 C7 C8 Rh1 -115.1(6) . . . . ?
N1 C7 C8 Rh1 67.5(7) . . . . ?
C13 C8 C9 C10 -69.2(6) . . . . ?
C7 C8 C9 C10 134.1(7) . . . . ?
Rh1 C8 C9 C10 4.8(5) . . . . ?
C13 C8 C9 C14 34.3(7) . . . . ?
C7 C8 C9 C14 -122.3(7) . . . . ?
Rh1 C8 C9 C14 108.3(5) . . . . ?
C8 C9 C10 C11 68.9(6) . . . . ?
C14 C9 C10 C11 -33.8(7) . . . . ?
C8 C9 C10 Rh1 -4.9(6) . . . . ?
C14 C9 C10 Rh1 -107.7(5) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
Rh1 C10 C11 C12 93.4(5) . . . . ?
C9 C10 C11 Rh1 -92.6(5) . . . . ?
C10 C11 C12 C14 33.0(7) . . . . ?
Rh1 C11 C12 C14 103.3(5) . . . . ?
C10 C11 C12 C13 -72.2(6) . . . . ?
Rh1 C11 C12 C13 -1.9(5) . . . . ?
C7 C8 C13 C15 -16.2(12) . . . . ?
C9 C8 C13 C15 -171.1(7) . . . . ?
Rh1 C8 C13 C15 99.0(7) . . . . ?
C7 C8 C13 C12 154.3(7) . . . . ?
C9 C8 C13 C12 -0.6(7) . . . . ?
Rh1 C8 C13 C12 -90.5(4) . . . . ?
C7 C8 C13 Rh1 -115.2(7) . . . . ?
C9 C8 C13 Rh1 89.9(4) . . . . ?
C11 C12 C13 C8 70.8(6) . . . . ?
C14 C12 C13 C8 -34.1(7) . . . . ?
C11 C12 C13 C15 -117.3(6) . . . . ?
C14 C12 C13 C15 137.8(6) . . . . ?
C11 C12 C13 Rh1 1.9(5) . . . . ?
C14 C12 C13 Rh1 -103.0(5) . . . . ?
C11 C12 C14 C9 -50.5(6) . . . . ?
C13 C12 C14 C9 52.8(6) . . . . ?
C10 C9 C14 C12 50.8(6) . . . . ?
C8 C9 C14 C12 -51.9(6) . . . . ?
C8 C13 C15 C16 -18.1(11) . . . . ?
C12 C13 C15 C16 172.7(6) . . . . ?
Rh1 C13 C15 C16 61.5(8) . . . . ?
C8 C13 C15 C20 164.2(7) . . . . ?
C12 C13 C15 C20 -4.9(9) . . . . ?
Rh1 C13 C15 C20 -116.1(6) . . . . ?
C20 C15 C16 C17 1.5(11) . . . . ?
C13 C15 C16 C17 -176.1(7) . . . . ?
C15 C16 C17 C18 -1.9(12) . . . . ?
C16 C17 C18 C19 1.5(13) . . . . ?
C17 C18 C19 C20 -0.7(13) . . . . ?
C18 C19 C20 C15 0.3(13) . . . . ?
C16 C15 C20 C19 -0.7(11) . . . . ?
C13 C15 C20 C19 177.0(7) . . . . ?
C25 P1 C21 C22 179.9(5) . . . . ?
C35 P1 C21 C22 -63.1(6) . . . . ?
Rh1 P1 C21 C22 62.4(6) . . . . ?
P1 C21 C22 C23 -169.3(5) . . . . ?
C21 C22 C23 C24 -178.6(6) . . . . ?
C21 P1 C25 C31 61.0(5) . . . . ?
C35 P1 C25 C31 -49.5(5) . . . . ?
Rh1 P1 C25 C31 -176.6(4) . . . . ?
C21 P1 C25 C30 -59.5(5) . . . . ?
C35 P1 C25 C30 -170.0(4) . . . . ?
Rh1 P1 C25 C30 63.0(5) . . . . ?
C21 P1 C25 C26 -174.8(5) . . . . ?
C35 P1 C25 C26 74.6(5) . . . . ?
Rh1 P1 C25 C26 -52.4(5) . . . . ?
C31 C25 C26 C27 -57.1(8) . . . . ?
C30 C25 C26 C27 61.0(7) . . . . ?
P1 C25 C26 C27 177.0(5) . . . . ?
C25 C26 C27 C32 58.5(8) . . . . ?
C25 C26 C27 C28 -63.2(8) . . . . ?
C32 C27 C28 C29 -58.5(7) . . . . ?
C26 C27 C28 C29 62.1(8) . . . . ?
C27 C28 C29 C33 58.1(8) . . . . ?
C27 C28 C29 C30 -61.7(8) . . . . ?
C28 C29 C30 C25 61.3(8) . . . . ?
C33 C29 C30 C25 -59.9(8) . . . . ?
C31 C25 C30 C29 59.2(7) . . . . ?
C26 C25 C30 C29 -59.8(7) . . . . ?
P1 C25 C30 C29 -177.5(5) . . . . ?
C30 C25 C31 C34 -58.4(7) . . . . ?
C26 C25 C31 C34 58.0(8) . . . . ?
P1 C25 C31 C34 -178.0(5) . . . . ?
C28 C27 C32 C34 59.1(7) . . . . ?
C26 C27 C32 C34 -60.8(8) . . . . ?
C28 C29 C33 C34 -59.6(7) . . . . ?
C30 C29 C33 C34 60.9(7) . . . . ?
C29 C33 C34 C31 -61.4(8) . . . . ?
C29 C33 C34 C32 59.6(7) . . . . ?
C25 C31 C34 C33 60.7(8) . . . . ?
C25 C31 C34 C32 -60.5(7) . . . . ?
C27 C32 C34 C33 -59.5(7) . . . . ?
C27 C32 C34 C31 61.9(7) . . . . ?
C21 P1 C35 C36 89.4(5) . . . . ?
C25 P1 C35 C36 -161.9(4) . . . . ?
Rh1 P1 C35 C36 -37.5(5) . . . . ?
C21 P1 C35 C40 -152.8(5) . . . . ?
C25 P1 C35 C40 -44.1(6) . . . . ?
Rh1 P1 C35 C40 80.3(5) . . . . ?
C21 P1 C35 C41 -30.2(6) . . . . ?
C25 P1 C35 C41 78.5(5) . . . . ?
Rh1 P1 C35 C41 -157.1(4) . . . . ?
C40 C35 C36 C37 59.0(7) . . . . ?
C41 C35 C36 C37 -58.4(7) . . . . ?
P1 C35 C36 C37 178.9(5) . . . . ?
C35 C36 C37 C38 -60.2(8) . . . . ?
C35 C36 C37 C42 59.0(9) . . . . ?
C42 C37 C38 C39 -57.9(8) . . . . ?
C36 C37 C38 C39 60.1(9) . . . . ?
C37 C38 C39 C40 -59.1(9) . . . . ?
C37 C38 C39 C43 58.6(8) . . . . ?
C36 C35 C40 C39 -57.6(8) . . . . ?
C41 C35 C40 C39 61.2(7) . . . . ?
P1 C35 C40 C39 -172.4(5) . . . . ?
C38 C39 C40 C35 57.0(8) . . . . ?
C43 C39 C40 C35 -60.7(9) . . . . ?
C36 C35 C41 C44 59.3(8) . . . . ?
C40 C35 C41 C44 -59.1(8) . . . . ?
P1 C35 C41 C44 175.8(5) . . . . ?
C38 C37 C42 C44 57.6(8) . . . . ?
C36 C37 C42 C44 -60.5(9) . . . . ?
C40 C39 C43 C44 57.8(9) . . . . ?
C38 C39 C43 C44 -60.4(9) . . . . ?
C39 C43 C44 C41 -57.7(10) . . . . ?
C39 C43 C44 C42 61.4(9) . . . . ?
C35 C41 C44 C43 58.9(9) . . . . ?
C35 C41 C44 C42 -60.5(8) . . . . ?
C37 C42 C44 C43 -59.4(8) . . . . ?
C37 C42 C44 C41 61.6(8) . . . . ?
