#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:55:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179312 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/09/4320925.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_4320925
loop_
_publ_author_name
'Swati Dutta'
'Shie-Ming Peng'
'Samaresh Bhattacharya'
_publ_section_title
;
 Ligand Control on Molecular Oxygen Activation by Rhodium Quinone
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2231
_journal_page_last               2234
_journal_paper_doi               10.1021/ic990999v
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C44 H33 Cl5 N O2 P2 Rh'
_chemical_formula_weight         949.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.2358(7)
_cell_length_b                   18.3175(7)
_cell_length_c                   27.0680(8)
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    295(2)
_cell_volume                     8050.0(5)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '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  0.1164
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21534
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.8211
_exptl_absorpt_correction_type   ' empirical used sadabs'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.00029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.379
_refine_ls_goodness_of_fit_obs   1.457
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         5232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.379
_refine_ls_restrained_S_obs      1.457
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_obs          0.1146
_refine_ls_shift/esd_max         -0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0157P)²+30.2812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1341
_refine_ls_wR_factor_obs         0.1246
_reflns_number_observed          4145
_reflns_number_total             5233
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990999v_2.cif
_cod_data_source_block           ic6518
_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 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+30.2812P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+30.2812P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Rh Rh -0.12201(5) 0.11926(4) 0.84282(3) 0.0256(2) Uani 1 d . .
Cl1 Cl -0.2292(2) 0.05596(15) 0.79876(10) 0.0388(7) Uani 1 d . .
Cl2 Cl -0.1700(2) -0.0778(2) 0.96282(11) 0.0540(9) Uani 1 d . .
Cl3 Cl -0.3362(2) -0.0536(2) 1.02104(12) 0.0615(10) Uani 1 d . .
Cl4 Cl -0.4278(2) 0.0962(2) 1.01170(13) 0.0708(11) Uani 1 d . .
Cl5 Cl -0.3541(2) 0.2195(2) 0.94336(10) 0.0463(8) Uani 1 d . .
P1 P -0.0311(2) 0.04474(15) 0.79792(10) 0.0288(7) Uani 1 d . .
P2 P -0.0461(2) 0.20073(15) 0.89062(10) 0.0277(7) Uani 1 d . .
O1 O -0.1272(4) 0.0443(3) 0.8962(2) 0.031(2) Uani 1 d . .
O2 O -0.2145(4) 0.1681(3) 0.8827(2) 0.030(2) Uani 1 d . .
N1 N -0.1213(5) 0.1952(4) 0.7892(3) 0.029(2) Uani 1 d . .
C1 C -0.1968(6) 0.0534(5) 0.9224(3) 0.024(2) Uani 1 d . .
C2 C -0.2252(6) 0.0027(6) 0.9557(4) 0.032(3) Uani 1 d . .
C3 C -0.2963(6) 0.0144(6) 0.9829(4) 0.033(3) Uani 1 d . .
C4 C -0.3393(7) 0.0802(6) 0.9787(4) 0.038(3) Uani 1 d . .
C5 C -0.3080(6) 0.1338(6) 0.9468(4) 0.031(3) Uani 1 d . .
C6 C -0.2403(6) 0.1199(6) 0.9162(3) 0.027(2) Uani 1 d . .
C7 C -0.1200(7) 0.2389(6) 0.7605(4) 0.042(3) Uani 1 d . .
C8 C -0.1161(10) 0.2987(7) 0.7246(5) 0.101(6) Uani 1 d . .
H8A H -0.0823(52) 0.2844(22) 0.6972(18) 0.152 Uiso 1 calc R .
H8B H -0.0929(60) 0.3412(18) 0.7401(12) 0.152 Uiso 1 calc R .
H8C H -0.1707(12) 0.3098(38) 0.7131(29) 0.152 Uiso 1 calc R .
C9 C -0.0705(6) -0.0471(6) 0.7895(4) 0.031(3) Uani 1 d . .
C10 C -0.0777(8) -0.0823(7) 0.7443(4) 0.053(4) Uani 1 d . .
H10A H -0.0628(8) -0.0573(7) 0.7157(4) 0.064 Uiso 1 calc R .
C11 C -0.1060(10) -0.1526(7) 0.7403(5) 0.075(5) Uani 1 d . .
H11A H -0.1114(10) -0.1739(7) 0.7092(5) 0.090 Uiso 1 calc R .
C12 C -0.1262(9) -0.1915(7) 0.7812(6) 0.070(4) Uani 1 d . .
H12A H -0.1450(9) -0.2393(7) 0.7785(6) 0.084 Uiso 1 calc R .
C13 C -0.1185(8) -0.1595(7) 0.8261(5) 0.063(4) Uani 1 d . .
H13A H -0.1326(8) -0.1857(7) 0.8543(5) 0.075 Uiso 1 calc R .
C14 C -0.0904(7) -0.0891(6) 0.8308(4) 0.042(3) Uani 1 d . .
H14A H -0.0844(7) -0.0691(6) 0.8621(4) 0.050 Uiso 1 calc R .
C15 C -0.0159(6) 0.0799(5) 0.7357(4) 0.027(3) Uani 1 d . .
C16 C 0.0588(6) 0.1075(5) 0.7177(4) 0.030(3) Uani 1 d . .
H16A H 0.1046(6) 0.1088(5) 0.7384(4) 0.036 Uiso 1 calc R .
C17 C 0.0657(7) 0.1326(6) 0.6699(4) 0.039(3) Uani 1 d . .
H17A H 0.1155(7) 0.1519(6) 0.6590(4) 0.047 Uiso 1 calc R .
C18 C 0.0003(8) 0.1295(6) 0.6387(4) 0.047(3) Uani 1 d . .
H18A H 0.0059(8) 0.1446(6) 0.6060(4) 0.056 Uiso 1 calc R .
C19 C -0.0745(7) 0.1038(6) 0.6555(4) 0.045(3) Uani 1 d . .
H19A H -0.1195(7) 0.1027(6) 0.6342(4) 0.053 Uiso 1 calc R .
C20 C -0.0835(6) 0.0795(6) 0.7036(4) 0.034(3) Uani 1 d . .
H20A H -0.1344(6) 0.0630(6) 0.7146(4) 0.041 Uiso 1 calc R .
C21 C 0.0701(6) 0.0211(5) 0.8228(4) 0.029(3) Uani 1 d . .
C22 C 0.1324(7) -0.0086(6) 0.7936(4) 0.041(3) Uani 1 d . .
H22A H 0.1248(7) -0.0142(6) 0.7597(4) 0.049 Uiso 1 calc R .
C23 C 0.2054(7) -0.0297(6) 0.8154(5) 0.050(3) Uani 1 d . .
H23A H 0.2477(7) -0.0480(6) 0.7958(5) 0.060 Uiso 1 calc R .
C24 C 0.2171(8) -0.0243(7) 0.8656(5) 0.060(4) Uani 1 d . .
H24A H 0.2661(8) -0.0400(7) 0.8799(5) 0.072 Uiso 1 calc R .
C25 C 0.1549(8) 0.0048(7) 0.8945(5) 0.054(4) Uani 1 d . .
H25A H 0.1624(8) 0.0096(7) 0.9284(5) 0.065 Uiso 1 calc R .
C26 C 0.0830(7) 0.0266(6) 0.8735(4) 0.042(3) Uani 1 d . .
H26A H 0.0415(7) 0.0455(6) 0.8934(4) 0.050 Uiso 1 calc R .
C27 C 0.0651(6) 0.2010(5) 0.8852(4) 0.029(3) Uani 1 d . .
C28 C 0.1015(6) 0.1932(5) 0.8387(4) 0.032(3) Uani 1 d . .
H28A H 0.0683(6) 0.1859(5) 0.8112(4) 0.039 Uiso 1 calc R .
C29 C 0.1854(7) 0.1962(6) 0.8331(4) 0.044(3) Uani 1 d . .
H29A H 0.2086(7) 0.1904(6) 0.8020(4) 0.052 Uiso 1 calc R .
C30 C 0.2355(8) 0.2077(6) 0.8736(5) 0.051(3) Uiso 1 d . .
H30A H 0.2924(8) 0.2096(6) 0.8696(5) 0.061 Uiso 1 calc R .
C31 C 0.2017(8) 0.2163(7) 0.9195(5) 0.066(4) Uani 1 d . .
H31A H 0.2351(8) 0.2253(7) 0.9467(5) 0.079 Uiso 1 calc R .
C32 C 0.1173(8) 0.2115(6) 0.9250(4) 0.048(3) Uani 1 d . .
H32A H 0.0948(8) 0.2154(6) 0.9565(4) 0.057 Uiso 1 calc R .
C33 C -0.0734(6) 0.2960(5) 0.8769(3) 0.026(3) Uani 1 d . .
C34 C -0.1523(7) 0.3187(6) 0.8677(4) 0.039(3) Uani 1 d . .
H34A H -0.1941(7) 0.2842(6) 0.8651(4) 0.047 Uiso 1 calc R .
C35 C -0.1713(7) 0.3924(6) 0.8620(4) 0.047(3) Uani 1 d . .
H35A H -0.2252(7) 0.4066(6) 0.8557(4) 0.057 Uiso 1 calc R .
C36 C -0.1109(8) 0.4434(6) 0.8656(4) 0.043(3) Uani 1 d . .
H36A H -0.1237(8) 0.4924(6) 0.8613(4) 0.052 Uiso 1 calc R .
C37 C -0.0315(7) 0.4232(6) 0.8753(4) 0.045(3) Uani 1 d . .
H37A H 0.0093(7) 0.4585(6) 0.8786(4) 0.054 Uiso 1 calc R .
C38 C -0.0119(7) 0.3489(6) 0.8804(4) 0.038(3) Uani 1 d . .
H38A H 0.0424(7) 0.3349(6) 0.8861(4) 0.045 Uiso 1 calc R .
C39 C -0.0628(6) 0.1918(6) 0.9568(4) 0.030(3) Uani 1 d . .
C40 C -0.0412(7) 0.1272(7) 0.9802(4) 0.044(3) Uani 1 d . .
H40A H -0.0234(7) 0.0875(7) 0.9616(4) 0.053 Uiso 1 calc R .
C41 C -0.0460(8) 0.1218(8) 1.0307(5) 0.062(4) Uani 1 d . .
H41A H -0.0315(8) 0.0782(8) 1.0460(5) 0.074 Uiso 1 calc R .
C42 C -0.0718(7) 0.1798(8) 1.0589(4) 0.055(4) Uani 1 d . .
H42A H -0.0740(7) 0.1761(8) 1.0931(4) 0.066 Uiso 1 calc R .
C43 C -0.0947(7) 0.2440(8) 1.0356(4) 0.052(4) Uani 1 d . .
H43A H -0.1130(7) 0.2833(8) 1.0543(4) 0.063 Uiso 1 calc R .
C44 C -0.0905(6) 0.2501(6) 0.9847(4) 0.041(3) Uani 1 d . .
H44A H -0.1063(6) 0.2933(6) 0.9694(4) 0.049 Uiso 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'
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
O1 Rh N1 177.9(3) . . ?
O1 Rh O2 83.6(3) . . ?
N1 Rh O2 94.8(3) . . ?
O1 Rh P2 93.5(2) . . ?
N1 Rh P2 87.4(2) . . ?
O2 Rh P2 79.4(2) . . ?
O1 Rh P1 90.1(2) . . ?
N1 Rh P1 91.4(2) . . ?
O2 Rh P1 169.7(2) . . ?
P2 Rh P1 109.10(10) . . ?
O1 Rh Cl1 89.8(2) . . ?
N1 Rh Cl1 88.9(2) . . ?
O2 Rh Cl1 86.6(2) . . ?
P2 Rh Cl1 165.20(10) . . ?
P1 Rh Cl1 85.30(9) . . ?
C9 P1 C15 105.0(5) . . ?
C9 P1 C21 98.2(4) . . ?
C15 P1 C21 107.6(5) . . ?
C9 P1 Rh 112.5(3) . . ?
C15 P1 Rh 111.0(3) . . ?
C21 P1 Rh 120.8(4) . . ?
C27 P2 C39 103.2(5) . . ?
C27 P2 C33 102.8(5) . . ?
C39 P2 C33 104.3(5) . . ?
C27 P2 Rh 119.0(3) . . ?
C39 P2 Rh 114.2(3) . . ?
C33 P2 Rh 111.6(3) . . ?
C1 O1 Rh 109.4(6) . . ?
C6 O2 Rh 107.4(6) . . ?
C7 N1 Rh 177.8(9) . . ?
O1 C1 C2 123.0(9) . . ?
O1 C1 C6 117.6(8) . . ?
C2 C1 C6 119.3(9) . . ?
C1 C2 C3 121.6(10) . . ?
C1 C2 Cl2 118.2(8) . . ?
C3 C2 Cl2 120.2(8) . . ?
C2 C3 C4 120.4(9) . . ?
C2 C3 Cl3 121.0(9) . . ?
C4 C3 Cl3 118.5(8) . . ?
C3 C4 C5 118.2(9) . . ?
C3 C4 Cl4 121.6(8) . . ?
C5 C4 Cl4 120.2(9) . . ?
C6 C5 C4 121.4(10) . . ?
C6 C5 Cl5 118.0(8) . . ?
C4 C5 Cl5 120.5(8) . . ?
O2 C6 C5 121.9(9) . . ?
O2 C6 C1 119.5(8) . . ?
C5 C6 C1 118.6(9) . . ?
N1 C7 C8 177.1(12) . . ?
C10 C9 C14 115.6(10) . . ?
C10 C9 P1 124.8(8) . . ?
C14 C9 P1 119.5(8) . . ?
C11 C10 C9 122.2(12) . . ?
C12 C11 C10 120.6(13) . . ?
C13 C12 C11 119.0(12) . . ?
C12 C13 C14 121.2(12) . . ?
C13 C14 C9 121.4(11) . . ?
C20 C15 C16 117.7(9) . . ?
C20 C15 P1 117.7(8) . . ?
C16 C15 P1 124.5(8) . . ?
C17 C16 C15 121.1(10) . . ?
C18 C17 C16 120.4(10) . . ?
C17 C18 C19 119.8(10) . . ?
C18 C19 C20 120.9(11) . . ?
C19 C20 C15 120.0(10) . . ?
C26 C21 C22 118.6(11) . . ?
C26 C21 P1 118.8(9) . . ?
C22 C21 P1 122.3(8) . . ?
C23 C22 C21 119.2(11) . . ?
C24 C23 C22 121.5(12) . . ?
C23 C24 C25 119.0(12) . . ?
C26 C25 C24 120.3(12) . . ?
C25 C26 C21 121.4(11) . . ?
C32 C27 C28 117.1(10) . . ?
C32 C27 P2 123.3(9) . . ?
C28 C27 P2 119.6(8) . . ?
C29 C28 C27 121.0(10) . . ?
C28 C29 C30 120.2(11) . . ?
C31 C30 C29 120.1(12) . . ?
C30 C31 C32 119.3(12) . . ?
C31 C32 C27 122.2(11) . . ?
C34 C33 C38 118.1(10) . . ?
C34 C33 P2 123.4(8) . . ?
C38 C33 P2 118.3(8) . . ?
C33 C34 C35 121.4(10) . . ?
C36 C35 C34 120.0(11) . . ?
C35 C36 C37 120.6(11) . . ?
C36 C37 C38 119.6(11) . . ?
C33 C38 C37 120.3(10) . . ?
C44 C39 C40 119.5(10) . . ?
C44 C39 P2 121.1(8) . . ?
C40 C39 P2 119.2(8) . . ?
C41 C40 C39 120.1(11) . . ?
C40 C41 C42 121.0(13) . . ?
C41 C42 C43 119.0(11) . . ?
C44 C43 C42 120.7(12) . . ?
C43 C44 C39 119.7(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
Rh O1 1.995(6) . ?
Rh N1 2.009(8) . ?
Rh O2 2.055(6) . ?
Rh P2 2.328(3) . ?
Rh P1 2.349(3) . ?
Rh Cl1 2.408(3) . ?
Cl2 C2 1.737(10) . ?
Cl3 C3 1.743(10) . ?
Cl4 C4 1.718(11) . ?
Cl5 C5 1.742(10) . ?
P1 C9 1.815(11) . ?
P1 C15 1.821(10) . ?
P1 C21 1.829(11) . ?
P2 C27 1.811(10) . ?
P2 C39 1.819(10) . ?
P2 C33 1.838(10) . ?
O1 C1 1.344(10) . ?
O2 C6 1.333(11) . ?
N1 C7 1.117(11) . ?
C1 C2 1.375(13) . ?
C1 C6 1.418(13) . ?
C2 C3 1.384(13) . ?
C3 C4 1.398(14) . ?
C4 C5 1.403(14) . ?
C5 C6 1.399(12) . ?
C7 C8 1.47(2) . ?
C9 C10 1.388(14) . ?
C9 C14 1.395(13) . ?
C10 C11 1.37(2) . ?
C11 C12 1.36(2) . ?
C12 C13 1.36(2) . ?
C13 C14 1.374(14) . ?
C15 C20 1.399(13) . ?
C15 C16 1.401(13) . ?
C16 C17 1.378(12) . ?
C17 C18 1.360(14) . ?
C18 C19 1.379(14) . ?
C19 C20 1.384(14) . ?
C21 C26 1.390(13) . ?
C21 C22 1.395(13) . ?
C22 C23 1.380(15) . ?
C23 C24 1.38(2) . ?
C24 C25 1.38(2) . ?
C25 C26 1.358(14) . ?
C27 C32 1.383(14) . ?
C27 C28 1.397(13) . ?
C28 C29 1.373(13) . ?
C29 C30 1.380(15) . ?
C30 C31 1.37(2) . ?
C31 C32 1.381(15) . ?
C33 C34 1.371(13) . ?
C33 C38 1.395(13) . ?
C34 C35 1.392(14) . ?
C35 C36 1.357(14) . ?
C36 C37 1.367(14) . ?
C37 C38 1.405(14) . ?
C39 C44 1.384(13) . ?
C39 C40 1.387(14) . ?
C40 C41 1.372(14) . ?
C41 C42 1.37(2) . ?
C42 C43 1.38(2) . ?
C43 C44 1.382(14) . ?
