#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:03:39 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292909 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/13/1571330.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_1571330
loop_
_publ_author_name
'Shi, Cai'
'Gomez-Mendoza, Miguel'
'Gómez de Oliveira, Eloy'
'García-Tecedor, Miguel'
'Barawi, Mariam'
'Esteban-Betegón, Fátima'
'Liras, Marta'
'Gutiérrez-Puebla, Enrique'
'Monge, Angeles'
'de la Peña O'Shea, Víctor A'
'Gándara, Felipe'
_publ_section_title
;
 An anthraquinone-based bismuth-iron metal-organic framework as an
 efficient photoanode in photoelectrochemical cells.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              6860
_journal_page_last               6866
_journal_paper_doi               10.1039/d4sc00980k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C14 H8 Bi O10 S2'
_chemical_formula_sum            'C14 H8 Bi O10 S2'
_chemical_formula_weight         609.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-05-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                98.5980(10)
_cell_angle_beta                 96.2630(10)
_cell_angle_gamma                103.8970(10)
_cell_formula_units_Z            2
_cell_length_a                   5.5635(2)
_cell_length_b                   9.3426(3)
_cell_length_c                   15.4190(5)
_cell_measurement_reflns_used    10095
_cell_measurement_temperature    250
_cell_measurement_theta_max      65.202
_cell_measurement_theta_min      4.95
_cell_volume                     760.41(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      250.0
_diffrn_detector                 'PHOTON III'
_diffrn_detector_area_resol_mean 0.135
_diffrn_detector_type            'area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10095
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        65.202
_diffrn_reflns_theta_max         65.202
_diffrn_reflns_theta_min         4.959
_diffrn_source                   'microsource X-ray tube'
_diffrn_source_type              'Incoatec I\ms Diamond'
_exptl_absorpt_coefficient_mu    25.917
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    2.628
_exptl_crystal_description       prism
_exptl_crystal_F_000             559
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   0.7526
_exptl_transmission_factor_min   0.5754
_refine_diff_density_max         0.992
_refine_diff_density_min         -2.347
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2487
_reflns_number_total             2571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00980k2.cif
_cod_data_source_block           cu_fe_bipf10antraq_230518_0m_a
_cod_depositor_comments
'Adding full bibliography for 1571330--1571331.cif.'
_cod_database_code               1571330
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O00B(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00R(H00R)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Bi01 Bi 0.55422(3) 0.20110(2) -0.00128(2) 0.01287(10) Uani 1 1 d . . . . .
S002 S 0.3360(2) 0.04815(12) 0.18416(7) 0.0130(2) Uani 1 1 d . . . . .
S003 S 0.8139(2) 0.52582(12) 0.88669(7) 0.0136(2) Uani 1 1 d . . . . .
O004 O 0.2595(6) -0.0147(3) -0.0222(2) 0.0157(7) Uani 1 1 d . . . . .
O005 O 0.8678(7) 0.3943(4) 0.9173(2) 0.0176(7) Uani 1 1 d . . . . .
O006 O 0.6348(7) 0.5811(4) 0.9346(2) 0.0249(8) Uani 1 1 d . . . . .
O007 O 0.4690(7) 0.1740(4) 0.1466(2) 0.0209(8) Uani 1 1 d . . . . .
O008 O 0.0684(7) 0.0341(4) 0.1775(2) 0.0227(8) Uani 1 1 d . . . . .
O009 O 1.0414(7) 0.6410(4) 0.8839(2) 0.0260(8) Uani 1 1 d . . . . .
O00A O 0.3979(7) -0.0916(4) 0.1503(2) 0.0205(8) Uani 1 1 d . . . . .
O00B O 0.2455(7) 0.2512(4) -0.1124(2) 0.0227(8) Uani 1 1 d . . . . .
H00A H 0.133587 0.169099 -0.135139 0.034 Uiso 1 1 d GR . . . .
H00B H 0.317246 0.277511 -0.156468 0.034 Uiso 1 1 d GR . . . .
O00C O 0.9153(7) 0.1552(4) 0.6031(2) 0.0225(8) Uani 1 1 d . . . . .
O00D O 0.1775(8) 0.3792(4) 0.4723(2) 0.0255(8) Uani 1 1 d . . . . .
C00E C 0.6655(9) 0.4608(5) 0.7745(3) 0.0155(10) Uani 1 1 d . . . . .
C00F C 0.4573(10) 0.5069(6) 0.7435(3) 0.0177(10) Uani 1 1 d . . . . .
H00F H 0.387938 0.567805 0.782264 0.021 Uiso 1 1 calc R . . . .
C00G C 0.4545(10) 0.0931(5) 0.2984(3) 0.0141(10) Uani 1 1 d . . . . .
C00H C 0.6520(9) 0.3151(5) 0.6313(3) 0.0140(9) Uani 1 1 d . . . . .
C00I C 0.4509(10) 0.3683(6) 0.5978(3) 0.0158(11) Uani 1 1 d . . . . .
C00J C 0.6512(9) 0.0382(5) 0.3310(3) 0.0168(10) Uani 1 1 d . . . . .
H00J H 0.718811 -0.024281 0.292565 0.020 Uiso 1 1 calc R . . . .
C00K C 0.7610(10) 0.3636(6) 0.7198(3) 0.0172(10) Uani 1 1 d . . . . .
H00K H 0.898104 0.330658 0.742266 0.021 Uiso 1 1 calc R . . . .
C00L C 0.4504(10) 0.2245(6) 0.4435(3) 0.0155(10) Uani 1 1 d . . . . .
C00M C 0.7461(10) 0.0766(6) 0.4206(3) 0.0186(11) Uani 1 1 d . . . . .
H00M H 0.877852 0.039499 0.443483 0.022 Uiso 1 1 calc R . . . .
C00N C 0.3515(10) 0.1850(5) 0.3531(3) 0.0164(10) Uani 1 1 d . . . . .
H00N H 0.217688 0.220410 0.330262 0.020 Uiso 1 1 calc R . . . .
C00O C 0.3416(9) 0.3269(5) 0.5024(3) 0.0152(10) Uani 1 1 d . . . . .
C00P C 0.6459(9) 0.1701(5) 0.4768(3) 0.0152(10) Uani 1 1 d . . . . .
C00Q C 0.7549(10) 0.2088(6) 0.5736(3) 0.0176(11) Uani 1 1 d . . . . .
C00R C 0.3532(10) 0.4618(5) 0.6544(3) 0.0187(10) Uani 1 1 d . . . . .
H00R H 0.215691 0.494857 0.632431 0.022 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
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
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
O004 Bi01 Bi01 36.11(8) . 2_655 ?
O004 Bi01 Bi01 35.10(8) 2_655 2_655 ?
O004 Bi01 O004 71.22(14) . 2_655 ?
O004 Bi01 O005 107.29(11) 2_655 1_554 ?
O004 Bi01 O005 144.83(11) . 1_554 ?
O004 Bi01 O006 148.43(11) 2_655 2_666 ?
O004 Bi01 O006 108.51(12) . 2_666 ?
O004 Bi01 O007 79.46(12) 2_655 . ?
O004 Bi01 O007 76.14(11) . . ?
O004 Bi01 O009 79.77(12) 2_655 2_766 ?
O004 Bi01 O009 139.54(12) . 2_766 ?
O004 Bi01 O00A 76.53(12) 2_655 2_655 ?
O004 Bi01 O00A 79.92(12) . 2_655 ?
O004 Bi01 O00B 80.40(12) . . ?
O004 Bi01 O00B 139.15(11) 2_655 . ?
O005 Bi01 Bi01 132.96(7) 1_554 2_655 ?
O006 Bi01 Bi01 136.33(8) 2_666 2_655 ?
O006 Bi01 O005 90.68(11) 2_666 1_554 ?
O006 Bi01 O009 82.32(12) 2_666 2_766 ?
O007 Bi01 Bi01 74.97(8) . 2_655 ?
O007 Bi01 O005 138.96(11) . 1_554 ?
O007 Bi01 O006 70.22(12) . 2_666 ?
O007 Bi01 O009 71.23(12) . 2_766 ?
O007 Bi01 O00A 150.42(11) . 2_655 ?
O007 Bi01 O00B 121.88(13) . . ?
O009 Bi01 Bi01 110.58(8) 2_766 2_655 ?
O009 Bi01 O005 70.41(10) 2_766 1_554 ?
O00A Bi01 Bi01 75.45(8) 2_655 2_655 ?
O00A Bi01 O005 66.04(11) 2_655 1_554 ?
O00A Bi01 O006 135.03(12) 2_655 2_666 ?
O00A Bi01 O009 120.34(12) 2_655 2_766 ?
O00A Bi01 O00B 69.92(12) 2_655 . ?
O00B Bi01 Bi01 111.69(8) . 2_655 ?
O00B Bi01 O005 79.86(12) . 1_554 ?
O00B Bi01 O006 68.34(12) . 2_666 ?
O00B Bi01 O009 137.70(12) . 2_766 ?
O007 S002 O00A 111.9(2) . . ?
O007 S002 C00G 105.1(2) . . ?
O008 S002 O007 113.0(2) . . ?
O008 S002 O00A 113.7(2) . . ?
O008 S002 C00G 106.1(2) . . ?
O00A S002 C00G 106.2(2) . . ?
O005 S003 C00E 105.4(2) . . ?
O006 S003 O005 111.9(2) . . ?
O006 S003 O009 113.9(2) . . ?
O006 S003 C00E 106.5(2) . . ?
O009 S003 O005 112.4(2) . . ?
O009 S003 C00E 106.0(2) . . ?
Bi01 O004 Bi01 108.78(14) . 2_655 ?
S003 O005 Bi01 125.09(19) . 1_556 ?
S003 O006 Bi01 151.9(2) . 2_666 ?
S002 O007 Bi01 133.30(19) . . ?
S003 O009 Bi01 135.6(2) . 2_766 ?
S002 O00A Bi01 131.5(2) . 2_655 ?
Bi01 O00B H00A 109.5 . . ?
Bi01 O00B H00B 109.4 . . ?
H00A O00B H00B 104.4 . . ?
C00F C00E S003 120.1(4) . . ?
C00K C00E S003 118.6(4) . . ?
C00K C00E C00F 121.3(4) . . ?
C00E C00F H00F 120.4 . . ?
C00E C00F C00R 119.2(5) . . ?
C00R C00F H00F 120.4 . . ?
C00J C00G S002 119.8(4) . . ?
C00N C00G S002 118.5(4) . . ?
C00N C00G C00J 121.7(5) . . ?
C00I C00H C00Q 121.4(4) . . ?
C00K C00H C00I 119.8(4) . . ?
C00K C00H C00Q 118.7(5) . . ?
C00H C00I C00O 121.2(5) . . ?
C00R C00I C00H 119.8(5) . . ?
C00R C00I C00O 119.0(5) . . ?
C00G C00J H00J 120.4 . . ?
C00M C00J C00G 119.3(4) . . ?
C00M C00J H00J 120.4 . . ?
C00E C00K C00H 119.4(5) . . ?
C00E C00K H00K 120.3 . . ?
C00H C00K H00K 120.3 . . ?
C00N C00L C00O 118.5(5) . . ?
C00P C00L C00N 120.2(5) . . ?
C00P C00L C00O 121.4(4) . . ?
C00J C00M H00M 120.1 . . ?
C00J C00M C00P 119.9(5) . . ?
C00P C00M H00M 120.1 . . ?
C00G C00N C00L 118.6(5) . . ?
C00G C00N H00N 120.7 . . ?
C00L C00N H00N 120.7 . . ?
O00D C00O C00I 121.4(5) . . ?
O00D C00O C00L 121.1(5) . . ?
C00I C00O C00L 117.5(4) . . ?
C00L C00P C00M 120.3(5) . . ?
C00L C00P C00Q 121.6(4) . . ?
C00M C00P C00Q 118.0(5) . . ?
O00C C00Q C00H 121.7(5) . . ?
O00C C00Q C00P 121.5(5) . . ?
C00H C00Q C00P 116.8(4) . . ?
C00F C00R H00R 119.8 . . ?
C00I C00R C00F 120.4(5) . . ?
C00I C00R H00R 119.8 . . ?
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
Bi01 Bi01 3.6668(3) 2_655 ?
Bi01 O004 2.227(3) . ?
Bi01 O004 2.283(3) 2_655 ?
Bi01 O005 2.743(3) 1_554 ?
Bi01 O006 2.634(4) 2_666 ?
Bi01 O007 2.417(3) . ?
Bi01 O009 2.690(4) 2_766 ?
Bi01 O00A 2.441(3) 2_655 ?
Bi01 O00B 2.468(4) . ?
S002 O007 1.464(3) . ?
S002 O008 1.454(4) . ?
S002 O00A 1.465(4) . ?
S002 C00G 1.762(5) . ?
S003 O005 1.463(3) . ?
S003 O006 1.449(4) . ?
S003 O009 1.461(4) . ?
S003 C00E 1.782(5) . ?
O00B H00A 0.8613 . ?
O00B H00B 0.8613 . ?
O00C C00Q 1.204(7) . ?
O00D C00O 1.215(7) . ?
C00E C00F 1.391(7) . ?
C00E C00K 1.385(7) . ?
C00F H00F 0.9400 . ?
C00F C00R 1.392(7) . ?
C00G C00J 1.392(7) . ?
C00G C00N 1.380(7) . ?
C00H C00I 1.408(7) . ?
C00H C00K 1.392(7) . ?
C00H C00Q 1.492(7) . ?
C00I C00O 1.486(7) . ?
C00I C00R 1.387(7) . ?
C00J H00J 0.9400 . ?
C00J C00M 1.386(7) . ?
C00K H00K 0.9400 . ?
C00L C00N 1.401(7) . ?
C00L C00O 1.498(7) . ?
C00L C00P 1.388(8) . ?
C00M H00M 0.9400 . ?
C00M C00P 1.391(7) . ?
C00N H00N 0.9400 . ?
C00P C00Q 1.503(7) . ?
C00R H00R 0.9400 . ?
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
S002 C00G C00J C00M 178.8(4) . . . . ?
S002 C00G C00N C00L -178.1(4) . . . . ?
S003 C00E C00F C00R 176.3(4) . . . . ?
S003 C00E C00K C00H -178.1(4) . . . . ?
O005 S003 O006 Bi01 149.7(5) . . . 2_666 ?
O005 S003 O009 Bi01 -56.7(4) . . . 2_766 ?
O005 S003 C00E C00F 137.3(4) . . . . ?
O005 S003 C00E C00K -42.4(4) . . . . ?
O006 S003 O005 Bi01 24.3(3) . . . 1_556 ?
O006 S003 O009 Bi01 71.9(4) . . . 2_766 ?
O006 S003 C00E C00F 18.2(5) . . . . ?
O006 S003 C00E C00K -161.4(4) . . . . ?
O007 S002 O00A Bi01 -42.5(3) . . . 2_655 ?
O007 S002 C00G C00J -94.8(4) . . . . ?
O007 S002 C00G C00N 84.0(4) . . . . ?
O008 S002 O007 Bi01 -86.7(3) . . . . ?
O008 S002 O00A Bi01 87.0(3) . . . 2_655 ?
O008 S002 C00G C00J 145.3(4) . . . . ?
O008 S002 C00G C00N -36.0(5) . . . . ?
O009 S003 O005 Bi01 154.0(2) . . . 1_556 ?
O009 S003 O006 Bi01 20.9(6) . . . 2_666 ?
O009 S003 C00E C00F -103.4(4) . . . . ?
O009 S003 C00E C00K 77.0(4) . . . . ?
O00A S002 O007 Bi01 43.2(4) . . . . ?
O00A S002 C00G C00J 24.0(5) . . . . ?
O00A S002 C00G C00N -157.3(4) . . . . ?
C00E S003 O005 Bi01 -91.0(2) . . . 1_556 ?
C00E S003 O006 Bi01 -95.6(5) . . . 2_666 ?
C00E S003 O009 Bi01 -171.3(3) . . . 2_766 ?
C00E C00F C00R C00I 1.9(8) . . . . ?
C00F C00E C00K C00H 2.2(7) . . . . ?
C00G S002 O007 Bi01 158.0(3) . . . . ?
C00G S002 O00A Bi01 -156.7(3) . . . 2_655 ?
C00G C00J C00M C00P -0.5(8) . . . . ?
C00H C00I C00O O00D -175.8(5) . . . . ?
C00H C00I C00O C00L 1.0(7) . . . . ?
C00H C00I C00R C00F 1.9(8) . . . . ?
C00I C00H C00K C00E 1.7(7) . . . . ?
C00I C00H C00Q O00C -175.0(5) . . . . ?
C00I C00H C00Q C00P 4.2(7) . . . . ?
C00J C00G C00N C00L 0.6(8) . . . . ?
C00J C00M C00P C00L 0.3(8) . . . . ?
C00J C00M C00P C00Q -180.0(5) . . . . ?
C00K C00E C00F C00R -4.1(8) . . . . ?
C00K C00H C00I C00O 175.9(5) . . . . ?
C00K C00H C00I C00R -3.7(8) . . . . ?
C00K C00H C00Q O00C 6.0(8) . . . . ?
C00K C00H C00Q C00P -174.9(4) . . . . ?
C00L C00P C00Q O00C 176.0(5) . . . . ?
C00L C00P C00Q C00H -3.2(7) . . . . ?
C00M C00P C00Q O00C -3.7(8) . . . . ?
C00M C00P C00Q C00H 177.2(4) . . . . ?
C00N C00G C00J C00M 0.0(8) . . . . ?
C00N C00L C00O O00D -2.6(7) . . . . ?
C00N C00L C00O C00I -179.5(4) . . . . ?
C00N C00L C00P C00M 0.3(8) . . . . ?
C00N C00L C00P C00Q -179.4(4) . . . . ?
C00O C00I C00R C00F -177.7(5) . . . . ?
C00O C00L C00N C00G 178.8(4) . . . . ?
C00O C00L C00P C00M -179.2(5) . . . . ?
C00O C00L C00P C00Q 1.1(8) . . . . ?
C00P C00L C00N C00G -0.8(7) . . . . ?
C00P C00L C00O O00D 176.9(5) . . . . ?
C00P C00L C00O C00I 0.1(7) . . . . ?
C00Q C00H C00I C00O -3.2(7) . . . . ?
C00Q C00H C00I C00R 177.2(5) . . . . ?
C00Q C00H C00K C00E -179.2(5) . . . . ?
C00R C00I C00O O00D 3.8(8) . . . . ?
C00R C00I C00O C00L -179.4(5) . . . . ?
