#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316186.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_4316186
loop_
_publ_author_name
'Michael J. Wiester'
'Adam B. Braunschweig'
'Hyojong Yoo'
'Chad A. Mirkin'
_publ_contact_author_email       chadnano@northwestern.edu
_publ_contact_author_name        'Chad A. Mirkin'
_publ_section_title
;
 Solvent and Temperature Induced Switching Between Structural Isomers of
 RhI Phosphinoalkyl Thioether (PS) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7188
_journal_page_last               7196
_journal_paper_doi               10.1021/ic101021t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C43 H51 Cl0.5 O2 P Rh0.5 S'
_chemical_formula_weight         732.05
_chemical_name_systematic
; 

 [(Ph2PCH2CH2SPh)2Rh][Cl]  

;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.127(4)
_cell_length_b                   17.983(4)
_cell_length_c                   28.704(8)
_cell_measurement_reflns_used    5918
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.26
_cell_volume                     7808(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0895
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            69798
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.9628
_exptl_absorpt_correction_T_min  0.8983
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         9694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0828P)²+0.4510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                5701
_reflns_number_total             9694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101021t_si_002_5.cif
_cod_data_source_block           7e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_original_formula_sum        'C43 H51 Cl0.50 O2 P Rh0.50 S'
_cod_database_code               4316186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 1.0000 0.073802(17) 0.7500 0.02330(10) Uani 1 2 d S . .
S1 S 1.11078(5) 0.15938(4) 0.73608(3) 0.03032(19) Uani 1 1 d . . .
P1 P 0.89051(5) -0.00750(4) 0.73879(3) 0.02533(18) Uani 1 1 d . . .
O1 O 0.30345(17) 0.12590(13) 0.62455(8) 0.0439(6) Uani 1 1 d . . .
O2 O 0.47232(15) 0.10318(13) 0.64954(7) 0.0380(5) Uani 1 1 d . . .
H1O H 0.356(2) 0.0980(18) 0.6273(11) 0.041(10) Uiso 1 1 d . . .
H2O H 0.486(3) 0.076(3) 0.687(2) 0.14(2) Uiso 1 1 d . . .
Cl1 Cl 0.5000 0.06074(7) 0.7500 0.0592(4) Uani 1 2 d S . .
C1 C 0.7871(2) 0.03564(18) 0.75987(11) 0.0339(7) Uani 1 1 d . . .
H1A H 0.7355 0.0094 0.7464 0.041 Uiso 1 1 calc R . .
H1B H 0.7837 0.0317 0.7942 0.041 Uiso 1 1 calc R . .
C2 C 0.7856(2) 0.11663(18) 0.74546(11) 0.0362(7) Uani 1 1 d . . .
H2A H 0.7350 0.1423 0.7603 0.043 Uiso 1 1 calc R . .
H2B H 0.7791 0.1206 0.7112 0.043 Uiso 1 1 calc R . .
C3 C 1.10692(19) 0.24263(17) 0.76976(11) 0.0322(7) Uani 1 1 d . . .
C4 C 1.1142(2) 0.30891(18) 0.74665(13) 0.0430(8) Uani 1 1 d . . .
H4 H 1.1276 0.3096 0.7143 0.052 Uiso 1 1 calc R . .
C5 C 1.1018(2) 0.3752(2) 0.77078(17) 0.0538(11) Uani 1 1 d . . .
H5 H 1.1054 0.4215 0.7549 0.065 Uiso 1 1 calc R . .
C6 C 1.0844(2) 0.3734(2) 0.81781(18) 0.0600(12) Uani 1 1 d . . .
H6 H 1.0756 0.4186 0.8343 0.072 Uiso 1 1 calc R . .
C7 C 1.0796(2) 0.3067(2) 0.84135(15) 0.0588(12) Uani 1 1 d . . .
H7 H 1.0691 0.3065 0.8740 0.071 Uiso 1 1 calc R . .
C8 C 1.0900(2) 0.2399(2) 0.81763(13) 0.0429(8) Uani 1 1 d . . .
H8 H 1.0857 0.1937 0.8335 0.052 Uiso 1 1 calc R . .
C9 C 0.86935(19) -0.02057(16) 0.67666(10) 0.0299(7) Uani 1 1 d . . .
C10 C 0.9280(2) 0.00777(18) 0.64386(10) 0.0352(7) Uani 1 1 d . . .
H10 H 0.9796 0.0333 0.6537 0.042 Uiso 1 1 calc R . .
C11 C 0.9108(2) -0.0014(2) 0.59655(11) 0.0468(9) Uani 1 1 d . . .
H11 H 0.9506 0.0185 0.5742 0.056 Uiso 1 1 calc R . .
C12 C 0.8366(2) -0.0390(2) 0.58182(12) 0.0506(10) Uani 1 1 d . . .
H12 H 0.8257 -0.0454 0.5495 0.061 Uiso 1 1 calc R . .
C13 C 0.7785(2) -0.0673(2) 0.61386(12) 0.0500(10) Uani 1 1 d . . .
H13 H 0.7269 -0.0927 0.6038 0.060 Uiso 1 1 calc R . .
C14 C 0.7952(2) -0.0587(2) 0.66112(11) 0.0426(8) Uani 1 1 d . . .
H14 H 0.7553 -0.0792 0.6832 0.051 Uiso 1 1 calc R . .
C15 C 0.88525(19) -0.10068(17) 0.76323(10) 0.0285(6) Uani 1 1 d . . .
C16 C 0.8941(2) -0.16371(18) 0.73645(13) 0.0418(8) Uani 1 1 d . . .
H16 H 0.9017 -0.1593 0.7037 0.050 Uiso 1 1 calc R . .
C17 C 0.8921(2) -0.23349(19) 0.75683(14) 0.0499(10) Uani 1 1 d . . .
H17 H 0.8978 -0.2768 0.7381 0.060 Uiso 1 1 calc R . .
C18 C 0.8818(3) -0.2399(2) 0.80441(15) 0.0585(11) Uani 1 1 d . . .
H18 H 0.8798 -0.2877 0.8185 0.070 Uiso 1 1 calc R . .
C19 C 0.8743(3) -0.1773(2) 0.83144(14) 0.0604(11) Uani 1 1 d . . .
H19 H 0.8673 -0.1821 0.8642 0.072 Uiso 1 1 calc R . .
C20 C 0.8767(2) -0.10729(19) 0.81158(12) 0.0450(9) Uani 1 1 d . . .
H20 H 0.8726 -0.0641 0.8306 0.054 Uiso 1 1 calc R . .
C21 C 0.2859(2) -0.00349(18) 0.60524(10) 0.0344(7) Uani 1 1 d . . .
C22 C 0.2381(2) -0.05804(18) 0.58184(11) 0.0364(8) Uani 1 1 d . . .
H22 H 0.2559 -0.1085 0.5844 0.044 Uiso 1 1 calc R . .
C23 C 0.1649(2) -0.04042(19) 0.55479(11) 0.0375(8) Uani 1 1 d . . .
C24 C 0.1412(2) 0.03392(18) 0.55152(10) 0.0347(7) Uani 1 1 d . . .
H24 H 0.0913 0.0464 0.5330 0.042 Uiso 1 1 calc R . .
C25 C 0.1860(2) 0.09103(18) 0.57370(10) 0.0334(7) Uani 1 1 d . . .
C26 C 0.2595(2) 0.07038(17) 0.60128(11) 0.0331(7) Uani 1 1 d . . .
C27 C 0.1112(2) -0.1006(2) 0.53067(13) 0.0511(9) Uani 1 1 d . . .
H27A H 0.1426 -0.1482 0.5330 0.077 Uiso 1 1 calc R . .
H27B H 0.1033 -0.0876 0.4978 0.077 Uiso 1 1 calc R . .
H27C H 0.0533 -0.1050 0.5457 0.077 Uiso 1 1 calc R . .
C28 C 0.1589(2) 0.17312(18) 0.56753(11) 0.0375(8) Uani 1 1 d . . .
C29 C 0.0770(2) 0.1818(2) 0.53670(13) 0.0506(10) Uani 1 1 d . . .
H29A H 0.0891 0.1612 0.5057 0.076 Uiso 1 1 calc R . .
H29B H 0.0621 0.2347 0.5338 0.076 Uiso 1 1 calc R . .
H29C H 0.0272 0.1552 0.5508 0.076 Uiso 1 1 calc R . .
C30 C 0.1359(3) 0.2078(2) 0.61508(12) 0.0520(10) Uani 1 1 d . . .
H30A H 0.1171 0.2595 0.6106 0.078 Uiso 1 1 calc R . .
H30B H 0.1881 0.2065 0.6353 0.078 Uiso 1 1 calc R . .
H30C H 0.0879 0.1795 0.6296 0.078 Uiso 1 1 calc R . .
C31 C 0.2344(3) 0.21726(19) 0.54501(13) 0.0507(10) Uani 1 1 d . . .
H31A H 0.2468 0.1970 0.5140 0.076 Uiso 1 1 calc R . .
H31B H 0.2875 0.2133 0.5644 0.076 Uiso 1 1 calc R . .
H31C H 0.2172 0.2696 0.5422 0.076 Uiso 1 1 calc R . .
C32 C 0.3670(2) -0.02620(18) 0.63369(11) 0.0366(8) Uani 1 1 d . . .
H32A H 0.3638 -0.0800 0.6409 0.044 Uiso 1 1 calc R . .
H32B H 0.3675 0.0015 0.6635 0.044 Uiso 1 1 calc R . .
C33 C 0.4524(2) -0.01001(18) 0.60687(10) 0.0344(7) Uani 1 1 d . . .
C34 C 0.4806(2) -0.0597(2) 0.57244(12) 0.0424(9) Uani 1 1 d . . .
H34 H 0.4479 -0.1040 0.5670 0.051 Uiso 1 1 calc R . .
C35 C 0.5552(2) -0.0455(2) 0.54618(12) 0.0496(10) Uani 1 1 d . . .
C36 C 0.6002(2) 0.0209(2) 0.55357(11) 0.0465(9) Uani 1 1 d . . .
H36 H 0.6499 0.0318 0.5345 0.056 Uiso 1 1 calc R . .
C37 C 0.5756(2) 0.0724(2) 0.58783(11) 0.0402(8) Uani 1 1 d . . .
C38 C 0.5011(2) 0.05372(19) 0.61530(10) 0.0333(7) Uani 1 1 d . . .
C39 C 0.5876(3) -0.0998(2) 0.51022(13) 0.0693(13) Uani 1 1 d . . .
H39A H 0.5954 -0.1488 0.5246 0.104 Uiso 1 1 calc R . .
H39B H 0.6443 -0.0826 0.4977 0.104 Uiso 1 1 calc R . .
H39C H 0.5443 -0.1034 0.4849 0.104 Uiso 1 1 calc R . .
C40 C 0.6259(2) 0.1453(2) 0.59476(13) 0.0505(9) Uani 1 1 d . . .
C41 C 0.7014(3) 0.1549(3) 0.55882(16) 0.0832(15) Uani 1 1 d . . .
H41A H 0.7411 0.1119 0.5604 0.125 Uiso 1 1 calc R . .
H41B H 0.7346 0.2003 0.5659 0.125 Uiso 1 1 calc R . .
H41C H 0.6763 0.1585 0.5274 0.125 Uiso 1 1 calc R . .
C42 C 0.6701(3) 0.1461(3) 0.64256(13) 0.0646(12) Uani 1 1 d . . .
H42A H 0.6252 0.1388 0.6668 0.097 Uiso 1 1 calc R . .
H42B H 0.6995 0.1941 0.6473 0.097 Uiso 1 1 calc R . .
H42C H 0.7138 0.1061 0.6442 0.097 Uiso 1 1 calc R . .
C43 C 0.5647(3) 0.2132(2) 0.58938(14) 0.0594(11) Uani 1 1 d . . .
H43A H 0.5376 0.2126 0.5584 0.089 Uiso 1 1 calc R . .
H43B H 0.5992 0.2589 0.5932 0.089 Uiso 1 1 calc R . .
H43C H 0.5183 0.2114 0.6132 0.089 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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
P1 Rh1 P1 98.18(5) 3_756 . ?
P1 Rh1 S1 85.59(3) 3_756 . ?
P1 Rh1 S1 161.72(3) . . ?
P1 Rh1 S1 161.72(3) 3_756 3_756 ?
P1 Rh1 S1 85.59(3) . 3_756 ?
S1 Rh1 S1 96.45(4) . 3_756 ?
C3 S1 C2 102.97(14) . 3_756 ?
C3 S1 Rh1 116.22(11) . . ?
C2 S1 Rh1 106.99(11) 3_756 . ?
C15 P1 C9 104.50(14) . . ?
C15 P1 C1 102.91(14) . . ?
C9 P1 C1 103.02(14) . . ?
C15 P1 Rh1 125.47(10) . . ?
C9 P1 Rh1 110.79(10) . . ?
C1 P1 Rh1 107.82(11) . . ?
C2 C1 P1 109.1(2) . . ?
C1 C2 S1 108.3(2) . 3_756 ?
C4 C3 C8 121.4(3) . . ?
C4 C3 S1 117.8(3) . . ?
C8 C3 S1 120.6(3) . . ?
C3 C4 C5 119.6(4) . . ?
C6 C5 C4 119.5(4) . . ?
C5 C6 C7 120.9(4) . . ?
C6 C7 C8 120.4(4) . . ?
C7 C8 C3 118.1(3) . . ?
C14 C9 C10 118.6(3) . . ?
C14 C9 P1 121.3(2) . . ?
C10 C9 P1 120.1(2) . . ?
C9 C10 C11 119.9(3) . . ?
C12 C11 C10 120.7(3) . . ?
C13 C12 C11 119.9(3) . . ?
C12 C13 C14 119.9(3) . . ?
C9 C14 C13 121.1(3) . . ?
C16 C15 C20 119.5(3) . . ?
C16 C15 P1 122.6(2) . . ?
C20 C15 P1 117.7(2) . . ?
C15 C16 C17 120.6(3) . . ?
C18 C17 C16 119.8(4) . . ?
C19 C18 C17 120.0(3) . . ?
C18 C19 C20 120.8(4) . . ?
C19 C20 C15 119.3(3) . . ?
C22 C21 C26 118.9(3) . . ?
C22 C21 C32 119.1(3) . . ?
C26 C21 C32 121.9(3) . . ?
C23 C22 C21 121.6(3) . . ?
C24 C23 C22 117.6(3) . . ?
C24 C23 C27 121.2(3) . . ?
C22 C23 C27 121.2(3) . . ?
C25 C24 C23 123.8(3) . . ?
C24 C25 C26 116.6(3) . . ?
C24 C25 C28 121.7(3) . . ?
C26 C25 C28 121.7(3) . . ?
O1 C26 C21 121.0(3) . . ?
O1 C26 C25 117.5(3) . . ?
C21 C26 C25 121.5(3) . . ?
C29 C28 C31 107.8(3) . . ?
C29 C28 C30 106.7(3) . . ?
C31 C28 C30 109.4(3) . . ?
C29 C28 C25 112.3(3) . . ?
C31 C28 C25 110.2(3) . . ?
C30 C28 C25 110.2(3) . . ?
C21 C32 C33 110.9(2) . . ?
C38 C33 C34 119.4(3) . . ?
C38 C33 C32 121.2(3) . . ?
C34 C33 C32 119.4(3) . . ?
C35 C34 C33 121.0(4) . . ?
C34 C35 C36 118.5(3) . . ?
C34 C35 C39 121.3(4) . . ?
C36 C35 C39 120.2(4) . . ?
C35 C36 C37 123.0(3) . . ?
C36 C37 C38 116.5(3) . . ?
C36 C37 C40 121.7(3) . . ?
C38 C37 C40 121.8(3) . . ?
C33 C38 O2 119.0(3) . . ?
C33 C38 C37 121.5(3) . . ?
O2 C38 C37 119.3(3) . . ?
C42 C40 C37 110.0(3) . . ?
C42 C40 C43 110.2(4) . . ?
C37 C40 C43 111.6(3) . . ?
C42 C40 C41 105.9(3) . . ?
C37 C40 C41 112.0(4) . . ?
C43 C40 C41 106.8(3) . . ?
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 P1 2.2325(9) 3_756 ?
Rh1 P1 2.2325(9) . ?
Rh1 S1 2.3100(9) . ?
Rh1 S1 2.3100(9) 3_756 ?
S1 C3 1.783(3) . ?
S1 C2 1.825(3) 3_756 ?
P1 C15 1.818(3) . ?
P1 C9 1.827(3) . ?
P1 C1 1.848(3) . ?
O1 C26 1.373(4) . ?
O2 C38 1.395(4) . ?
C1 C2 1.514(4) . ?
C2 S1 1.825(3) 3_756 ?
C3 C4 1.368(4) . ?
C3 C8 1.399(5) . ?
C4 C5 1.392(5) . ?
C5 C6 1.376(6) . ?
C6 C7 1.378(6) . ?
C7 C8 1.390(5) . ?
C9 C14 1.387(4) . ?
C9 C10 1.390(4) . ?
C10 C11 1.392(4) . ?
C11 C12 1.377(5) . ?
C12 C13 1.369(5) . ?
C13 C14 1.389(4) . ?
C15 C16 1.376(4) . ?
C15 C20 1.399(4) . ?
C16 C17 1.385(5) . ?
C17 C18 1.379(6) . ?
C18 C19 1.372(5) . ?
C19 C20 1.383(4) . ?
C21 C22 1.392(4) . ?
C21 C26 1.392(4) . ?
C21 C32 1.529(4) . ?
C22 C23 1.389(4) . ?
C23 C24 1.387(4) . ?
C23 C27 1.520(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.414(4) . ?
C25 C28 1.542(4) . ?
C28 C29 1.531(5) . ?
C28 C31 1.534(5) . ?
C28 C30 1.540(5) . ?
C32 C33 1.532(4) . ?
C33 C38 1.384(5) . ?
C33 C34 1.399(4) . ?
C34 C35 1.382(5) . ?
C35 C36 1.390(5) . ?
C35 C39 1.503(5) . ?
C36 C37 1.401(5) . ?
C37 C38 1.415(4) . ?
C37 C40 1.530(5) . ?
C40 C42 1.526(5) . ?
C40 C43 1.540(5) . ?
C40 C41 1.549(5) . ?
