#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/05/2200539.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200539
loop_
_publ_author_name
'Steyl, Gideon'
'Otto, Stefanus'
'Roodt, Andreas'
_publ_section_title
;
 Carbonyl(ferrocenyldiphenylphosphine)(tropolonato)rhodium(I)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m352
_journal_page_last               m354
_journal_paper_doi               10.1107/S1600536801011448
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Rh (C7 H5 O2) (C22 H19 Fe P) (CO)]'
_chemical_formula_moiety         'C30 H24 Fe1 O3 P1 Rh1'
_chemical_formula_sum            'C30 H24 Fe O3 P Rh'
_chemical_formula_weight         622.22
_chemical_name_systematic
;
carbonyl(tropolonato)(ferrocenyldiphenylphosphine)rhodium(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 104.046(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3122(7)
_cell_length_b                   16.2035(9)
_cell_length_c                   14.2663(8)
_cell_measurement_reflns_used    6239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.8
_cell_volume                     2536.8(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SHELXTL (Siemens, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full .954
_diffrn_measured_fraction_theta_max .954
_diffrn_measurement_device_type  'Siemens SMART CCD 1K'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .017
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27848
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         5.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'First 80 frames repeated after collection'
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  .779
_exptl_absorpt_correction_T_min  .694
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      1.630
_exptl_crystal_density_method    'flotation in aqueous KI'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .20
_refine_diff_density_max         .26
_refine_diff_density_min         -.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          .036
_refine_ls_R_factor_gt           .026
_refine_ls_shift/su_max          .035
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0258P)²+0.9003P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .062
_reflns_number_gt                5239
_reflns_number_total             6239
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk6032.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C30 H24 Fe1 O3 P1 Rh1'
_cod_database_code               2200539
_cod_database_fobs_code          2200539
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Rh .570333(12) .409827(10) .619893(10) .03996(5) Uani d . 1 . . Rh
Fe .74080(2) .609115(18) .83402(2) .04377(8) Uani d . 1 . . Fe
P .54850(4) .43830(3) .76838(4) .04003(11) Uani d . 1 . . P
O3 .75679(13) .40344(11) .65573(11) .0603(4) Uani d . 1 . . O
O2 .60919(13) .38214(10) .48790(10) .0518(3) Uani d . 1 . . O
C3 .80659(19) .39383(14) .58372(16) .0508(5) Uani d . 1 . . C
C4 .9331(2) .3953(2) .6029(2) .0735(8) Uani d . 1 . . C
H4 .9717 .4036 .6676 .0797(19) Uiso calc R 1 . . H
C5 1.0116(2) .3864(2) .5430(2) .0904(10) Uani d . 1 . . C
H5 1.0941 .3893 .5735 .0797(19) Uiso calc R 1 . . H
C6 .9857(3) .3742(2) .4466(3) .0949(11) Uani d . 1 . . C
H6 1.0521 .3683 .4194 .0797(19) Uiso calc R 1 . . H
C7 .8722(3) .3695(2) .3838(2) .0856(9) Uani d . 1 . . C
H7 .8724 .3632 .3190 .0797(19) Uiso calc R 1 . . H
C8 .7586(2) .37284(19) .40271(18) .0693(7) Uani d . 1 . . C
H8 .6941 .3682 .3483 .0797(19) Uiso calc R 1 . . H
C2 .72321(19) .38201(13) .49018(15) .0481(5) Uani d . 1 . . C
C1 .40782(19) .41923(13) .57321(15) .0463(4) Uani d . 1 . . C
O1 .30587(14) .42580(11) .53975(14) .0673(5) Uani d . 1 . . O
C11 .39501(18) .42413(14) .78808(15) .0485(5) Uani d . 1 . . C
C12 .3303(2) .48760(17) .81636(17) .0583(6) Uani d . 1 . . C
H12 .3629 .5406 .8238 .0797(19) Uiso calc R 1 . . H
C13 .2156(2) .4727(2) .83403(19) .0737(8) Uani d . 1 . . C
H13 .1728 .5158 .8535 .0797(19) Uiso calc R 1 . . H
C14 .1669(2) .3961(2) .8230(2) .0800(9) Uani d . 1 . . C
H14 .0914 .3862 .8360 .0797(19) Uiso calc R 1 . . H
C15 .2293(3) .3326(2) .7924(2) .0861(9) Uani d . 1 . . C
H15 .1947 .2803 .7832 .0797(19) Uiso calc R 1 . . H
C16 .3433(2) .34595(18) .7751(2) .0715(7) Uani d . 1 . . C
H16 .3850 .3026 .7549 .0797(19) Uiso calc R 1 . . H
C21 .64010(18) .37610(13) .86772(15) .0446(4) Uani d . 1 . . C
C22 .6066(2) .36832(16) .95464(17) .0611(6) Uani d . 1 . . C
H22 .5360 .3939 .9624 .0797(19) Uiso calc R 1 . . H
C23 .6775(3) .32272(17) 1.03030(18) .0680(7) Uani d . 1 . . C
H23 .6544 .3180 1.0883 .0797(19) Uiso calc R 1 . . H
C24 .7821(2) .28451(16) 1.01927(18) .0655(6) Uani d . 1 . . C
H24 .8302 .2546 1.0700 .0797(19) Uiso calc R 1 . . H
C25 .8149(2) .29079(17) .93319(19) .0663(6) Uani d . 1 . . C
H25 .8849 .2644 .9254 .0797(19) Uiso calc R 1 . . H
C26 .7444(2) .33635(15) .85749(16) .0546(5) Uani d . 1 . . C
H26 .7676 .3402 .7994 .0797(19) Uiso calc R 1 . . H
C31 .58254(16) .54313(12) .80681(13) .0404(4) Uani d . 1 . . C
C32 .57133(17) .61243(13) .74251(15) .0456(4) Uani d . 1 . . C
H32 .5535 .6099 .6754 .0797(19) Uiso calc R 1 . . H
C33 .5922(2) .68529(14) .79899(17) .0544(5) Uani d . 1 . . C
H33 .5902 .7388 .7751 .0797(19) Uiso calc R 1 . . H
C34 .6165(2) .66308(15) .89754(17) .0571(5) Uani d . 1 . . C
H34 .6328 .6994 .9496 .0797(19) Uiso calc R 1 . . H
C35 .6116(2) .57584(14) .90337(15) .0510(5) Uani d . 1 . . C
H35 .6250 .5450 .9600 .0797(19) Uiso calc R 1 . . H
C41A .8865(12) .5283(8) .8392(11) .062(2) Uani d PDU .611(18) A 1 C
H41A .8851 .4709 .8406 .0797(19) Uiso calc PR .611(18) A 1 H
C42A .8684(8) .5789(9) .7561(7) .065(3) Uani d PDU .611(18) A 1 C
H42A .8508 .5604 .6925 .0797(19) Uiso calc PR .611(18) A 1 H
C43A .8815(8) .6607(8) .7854(13) .075(4) Uani d PDU .611(18) A 1 C
H43A .8751 .7057 .7439 .0797(19) Uiso calc PR .611(18) A 1 H
C44A .9055(9) .6660(7) .8855(14) .083(5) Uani d PDU .611(18) A 1 C
H44A .9178 .7143 .9219 .0797(19) Uiso calc PR .611(18) A 1 H
C45A .9078(14) .5839(10) .9223(7) .078(4) Uani d PDU .611(18) A 1 C
H45A .9205 .5688 .9869 .0797(19) Uiso calc PR .611(18) A 1 H
C45B .899(2) .5532(14) .898(2) .106(9) Uani d PU .389(18) A 2 C
H45B .9122 .5095 .9414 .0797(19) Uiso calc PR .389(18) A 2 H
C41B .8744(17) .5460(12) .807(3) .097(11) Uani d P .389(18) A 2 C
H41B .8626 .4960 .7738 .0797(19) Uiso calc PR .389(18) A 2 H
C42B .8681(13) .6206(19) .7645(11) .080(7) Uani d P .389(18) A 2 C
H42B .8539 .6298 .6984 .0797(19) Uiso calc PR .389(18) A 2 H
C44B .9024(18) .637(2) .9232(12) .090(8) Uani d P .389(18) A 2 C
H44B .9132 .6596 .9848 .0797(19) Uiso calc PR .389(18) A 2 H
C43B .8859(17) .6805(10) .8337(17) .065(5) Uani d P .389(18) A 2 C
H43B .8870 .7373 .8245 .0797(19) Uiso calc PR .389(18) A 2 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe .3463 .8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 .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_publ_flag
C1 Rh O3 172.71(8) yes
C1 Rh O2 95.98(8) yes
O3 Rh O2 77.56(6) yes
C1 Rh P 89.73(7) yes
O3 Rh P 96.75(4) yes
O2 Rh P 174.29(4) yes
C35 Fe C31 41.40(8) ?
C35 Fe C32 69.06(9) ?
C31 Fe C32 41.20(8) ?
C35 Fe C34 40.76(9) ?
C31 Fe C34 69.04(8) ?
C32 Fe C34 68.41(9) ?
C35 Fe C33 68.46(9) ?
C31 Fe C33 68.83(9) ?
C32 Fe C33 40.54(9) ?
C34 Fe C33 40.37(9) ?
C31 P C11 102.22(9) ?
C31 P C21 104.11(9) ?
C11 P C21 100.95(9) ?
C31 P Rh 114.74(6) ?
C11 P Rh 116.34(7) ?
C21 P Rh 116.42(7) ?
C3 O3 Rh 115.32(13) ?
C2 O2 Rh 114.13(13) ?
O3 C3 C4 117.8(2) ?
O3 C3 C2 115.82(18) ?
C4 C3 C2 126.3(2) ?
C5 C4 C3 131.5(3) ?
C5 C4 H4 114.3 ?
C3 C4 H4 114.3 ?
C6 C5 C4 129.2(3) ?
C6 C5 H5 115.4 ?
C4 C5 H5 115.4 ?
C5 C6 C7 127.5(3) ?
C5 C6 H6 116.2 ?
C7 C6 H6 116.2 ?
C6 C7 C8 129.5(3) ?
C6 C7 H7 115.2 ?
C8 C7 H7 115.2 ?
C7 C8 C2 131.1(3) ?
C7 C8 H8 114.4 ?
C2 C8 H8 114.4 ?
O2 C2 C8 118.6(2) ?
O2 C2 C3 116.70(18) ?
C8 C2 C3 124.7(2) ?
O1 C1 Rh 177.0(2) yes
C12 C11 C16 118.9(2) ?
C12 C11 P 122.65(17) ?
C16 C11 P 118.42(18) ?
C11 C12 C13 120.3(3) ?
C11 C12 H12 119.9 ?
C13 C12 H12 119.9 ?
C14 C13 C12 120.4(3) ?
C14 C13 H13 119.8 ?
C12 C13 H13 119.8 ?
C13 C14 C15 119.7(2) ?
C13 C14 H14 120.1 ?
C15 C14 H14 120.1 ?
C14 C15 C16 120.7(3) ?
C14 C15 H15 119.6 ?
C16 C15 H15 119.6 ?
C15 C16 C11 119.8(3) ?
C15 C16 H16 120.1 ?
C11 C16 H16 120.1 ?
C26 C21 C22 118.5(2) ?
C26 C21 P 120.62(16) ?
C22 C21 P 120.88(16) ?
C21 C22 C23 120.7(2) ?
C21 C22 H22 119.6 ?
C23 C22 H22 119.6 ?
C24 C23 C22 120.0(2) ?
C24 C23 H23 120.0 ?
C22 C23 H23 120.0 ?
C25 C24 C23 119.7(2) ?
C25 C24 H24 120.1 ?
C23 C24 H24 120.1 ?
C24 C25 C26 120.5(2) ?
C24 C25 H25 119.8 ?
C26 C25 H25 119.8 ?
C21 C26 C25 120.6(2) ?
C21 C26 H26 119.7 ?
C25 C26 H26 119.7 ?
C32 C31 C35 106.73(18) ?
C32 C31 P 124.39(15) ?
C35 C31 P 128.53(15) ?
C32 C31 Fe 69.46(11) ?
C35 C31 Fe 68.79(11) ?
P C31 Fe 131.79(10) ?
C33 C32 C31 108.16(18) ?
C33 C32 Fe 69.96(12) ?
C31 C32 Fe 69.34(11) ?
C33 C32 H32 125.9 ?
C31 C32 H32 125.9 ?
Fe C32 H32 126.4 ?
C34 C33 C32 108.6(2) ?
C34 C33 Fe 69.72(13) ?
C32 C33 Fe 69.51(12) ?
C34 C33 H33 125.7 ?
C32 C33 H33 125.7 ?
Fe C33 H33 126.7 ?
C33 C34 C35 108.2(2) ?
C33 C34 Fe 69.91(12) ?
C35 C34 Fe 68.92(12) ?
C33 C34 H34 125.9 ?
C35 C34 H34 125.9 ?
Fe C34 H34 126.8 ?
C34 C35 C31 108.33(19) ?
C34 C35 Fe 70.32(12) ?
C31 C35 Fe 69.80(11) ?
C34 C35 H35 125.8 ?
C31 C35 H35 125.8 ?
Fe C35 H35 125.6 ?
C42A C41A C45A 106.5(10) ?
C42A C41A H41A 126.7 ?
C45A C41A H41A 126.8 ?
C41A C42A C43A 108.6(10) ?
C41A C42A H42A 125.7 ?
C43A C42A H42A 125.7 ?
C44A C43A C42A 110.4(9) ?
C44A C43A H43A 124.8 ?
C42A C43A H43A 124.8 ?
C43A C44A C45A 107.6(7) ?
C43A C44A H44A 126.2 ?
C45A C44A H44A 126.2 ?
C41A C45A C44A 106.9(8) ?
C41A C45A H45A 126.5 ?
C44A C45A H45A 126.6 ?
C41B C45B C44B 109.9(16) ?
C41B C45B H45B 125.0 ?
C44B C45B H45B 125.1 ?
C45B C41B C42B 110.6(17) ?
C45B C41B H41B 124.7 ?
C42B C41B H41B 124.6 ?
C43B C42B C41B 109.4(16) ?
C43B C42B H42B 125.2 ?
C41B C42B H42B 125.3 ?
C45B C44B C43B 104.8(18) ?
C45B C44B H44B 127.5 ?
C43B C44B H44B 127.6 ?
C42B C43B C44B 105.1(17) ?
C42B C43B H43B 127.5 ?
C44B C43B H43B 127.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh C1 . 1.803(2) yes
Rh O3 . 2.0487(14) yes
Rh O2 . 2.0838(14) yes
Rh P . 2.2395(5) yes
Fe C35 . 2.026(2) ?
Fe C31 . 2.0400(19) ?
Fe C32 . 2.041(2) ?
Fe C34 . 2.045(2) ?
Fe C33 . 2.047(2) ?
P C31 . 1.798(2) ?
P C11 . 1.8394(19) ?
P C21 . 1.840(2) ?
O3 C3 . 1.295(3) ?
O2 C2 . 1.282(2) ?
C3 C4 . 1.390(3) ?
C3 C2 . 1.448(3) ?
C4 C5 . 1.381(3) ?
C4 H4 . .9300 ?
C5 C6 . 1.350(5) ?
C5 H5 . .9300 ?
C6 C7 . 1.378(5) ?
C6 H6 . .9300 ?
C7 C8 . 1.377(4) ?
C7 H7 . .9300 ?
C8 C2 . 1.408(3) ?
C8 H8 . .9300 ?
C1 O1 . 1.141(2) yes
C11 C12 . 1.378(3) ?
C11 C16 . 1.389(3) ?
C12 C13 . 1.401(3) ?
C12 H12 . .9300 ?
C13 C14 . 1.352(4) ?
C13 H13 . .9300 ?
C14 C15 . 1.377(5) ?
C14 H14 . .9300 ?
C15 C16 . 1.387(4) ?
C15 H15 . .9300 ?
C16 H16 . .9300 ?
C21 C26 . 1.383(3) ?
C21 C22 . 1.387(3) ?
C22 C23 . 1.391(3) ?
C22 H22 . .9300 ?
C23 C24 . 1.377(4) ?
C23 H23 . .9300 ?
C24 C25 . 1.370(4) ?
C24 H24 . .9300 ?
C25 C26 . 1.389(3) ?
C25 H25 . .9300 ?
C26 H26 . .9300 ?
C31 C32 . 1.436(3) ?
C31 C35 . 1.438(3) ?
C32 C33 . 1.416(3) ?
C32 H32 . .9300 ?
C33 C34 . 1.412(3) ?
C33 H33 . .9300 ?
C34 C35 . 1.418(3) ?
C34 H34 . .9300 ?
C35 H35 . .9300 ?
C41A C42A . 1.414(13) ?
C41A C45A . 1.463(19) ?
C41A H41A . .9300 ?
C42A C43A . 1.387(10) ?
C42A H42A . .9300 ?
C43A C44A . 1.390(11) ?
C43A H43A . .9300 ?
C44A C45A . 1.428(14) ?
C44A H44A . .9300 ?
C45A H45A . .9300 ?
C45B C41B . 1.26(3) ?
C45B C44B . 1.41(3) ?
C45B H45B . .9300 ?
C41B C42B . 1.35(2) ?
C41B H41B . .9300 ?
C42B C43B . 1.364(17) ?
C42B H42B . .9300 ?
C44B C43B . 1.43(2) ?
C44B H44B . .9300 ?
C43B H43B . .9300 ?
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_publ_flag
Rh P C31 C41A -72.3(2) yes
Rh P C31 C41B -63.5(6) yes
C45B C41B C32 C31 -58.6(16) ?
C41A C42A C32 C31 -16.1(10) ?
C41B C42B C33 C32 -60.6(17) ?
C42A C43A C33 C32 -16.6(8) ?
C42B C43B C34 C33 -61.3(18) ?
C43A C44A C34 C33 -18.4(8) ?
C43B C44B C35 C34 -58.1(19) ?
C44A C45A C35 C34 -17.8(9) ?
C44B C45B C31 C35 -53.6(18) ?
C45A C41A C31 C35 -16.1(8) ?
