#------------------------------------------------------------------------------
#$Date: 2017-11-10 16:26:47 +0200 (Fri, 10 Nov 2017) $
#$Revision: 203080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/79/1547991.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_1547991
loop_
_publ_author_name
'Kasper S. Pedersen'
'Jesper Bendix'
'Alain Tressaud'
'Etienne Durand'
'Hogni Weihe'
'Zaher Salman'
'Thorbjorn J Morsing'
'Daniel N. Woodruff'
'Yanhua Lan'
'Wolfgang Wernsdorfer'
'Corine Mathoniere'
'Stergios Piligkos'
'Sophia I. Klokishner'
'Serghei Ostrovsky'
'Katharina Ollefs'
'Fabrice Wilhelm'
'Andrei Rogalev'
'Rodolphe Clerac'
_publ_section_title
;
 Iridates from the molecular side
;
_journal_name_full               'Nature Communications'
_journal_page_first              12195
_journal_paper_doi               10.1038/ncomms12195
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         '2(C24 H20 P), Cl6 Ir'
_chemical_formula_sum            'C48 H40 Cl6 Ir P2'
_chemical_formula_weight         1083.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                93.574(3)
_cell_angle_beta                 99.116(3)
_cell_angle_gamma                115.451(3)
_cell_formula_units_Z            1
_cell_length_a                   10.0669(9)
_cell_length_b                   10.1893(9)
_cell_length_c                   11.8996(11)
_cell_measurement_reflns_used    9574
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.24
_cell_volume                     1076.51(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            111623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.238
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.582
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1202 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.5669.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       prism
_exptl_crystal_F_000             537
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         6576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0127
_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)+(0.0178P)²+0.4217P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0331
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6568
_reflns_number_total             6576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms12195-s4.cif
_cod_data_source_block           mo_d8v1056_0m-a
_cod_database_code               1547991
_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. Others
 Fixed Uiso: H10(0.022) H5(0.023) H6(0.018) H8(0.016) H22(0.021) H15(0.022)
 H3(0.025) H2(0.02) H9(0.021) H20(0.017) H16(0.024) H17(0.023) H14(0.017)
 H11(0.02) H18(0.02) H12(0.017) H21(0.02) H23(0.022) H24(0.018) H4(0.025)
 Fixed X: Ir1(0.5) H10(0.3135) H5(0.832) H6(0.5817) H8(0.5391) H22(-0.1266)
 H15(0.136) H3(0.7264) H2(0.475) H9(0.5345) H20(0.257) H16(0.1322) H17(0.2212)
 H14(0.2155) H11(0.0913) H18(0.3075) H12(0.0933) H21(0.0684) H23(-0.1262)
 H24(0.0648) H4(0.9043)
 Fixed Y: Ir1(0) H10(-0.0084) H5(0.7427) H6(0.6363) H8(0.3048) H22(0.0483)
 H15(0.5726) H3(0.4605) H2(0.356) H9(0.1385) H20(0.1343) H16(0.7637)
 H17(0.8063) H14(0.4129) H11(-0.0003) H18(0.6514) H12(0.1626) H21(-0.01)
 H23(0.2596) H24(0.4092) H4(0.6511)
 Fixed Z: Ir1(0.5) H10(-0.1534) H5(0.2615) H6(0.1661) H8(0.1219) H22(0.4059)
 H15(-0.1333) H3(0.491) H2(0.399) H9(-0.0232) H20(0.2961) H16(-0.0208)
 H17(0.1764) H14(-0.0478) H11(-0.1328) H18(0.2631) H12(0.0132) H21(0.3874)
 H23(0.3439) H24(0.2574) H4(0.4212)
;
_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
Ir1 Ir 0.5000 0.0000 0.5000 0.01043(2) Uani 1 2 d S T P . .
Cl1 Cl 0.50930(3) 0.07715(3) 0.31938(2) 0.01629(5) Uani 1 1 d . . . . .
Cl3 Cl 0.41859(3) 0.16893(3) 0.55977(2) 0.01482(5) Uani 1 1 d . . . . .
Cl2 Cl 0.25075(3) -0.17493(3) 0.43187(2) 0.01660(5) Uani 1 1 d . . . . .
P1 P 0.31838(3) 0.38725(3) 0.18675(2) 0.00995(5) Uani 1 1 d . . . . .
C7 C 0.31762(12) 0.25413(12) 0.07983(9) 0.01123(18) Uani 1 1 d . . . . .
C19 C 0.17885(12) 0.28556(12) 0.26618(9) 0.01188(18) Uani 1 1 d . . . . .
C10 C 0.31384(14) 0.05558(13) -0.09391(11) 0.0181(2) Uani 1 1 d . . . . .
H10 H 0.3135 -0.0084 -0.1534 0.022 Uiso 1 1 calc R . . . .
C5 C 0.76053(14) 0.66418(14) 0.28795(11) 0.0191(2) Uani 1 1 d . . . . .
H5 H 0.8320 0.7427 0.2615 0.023 Uiso 1 1 calc R . . . .
C1 C 0.50437(12) 0.48384(12) 0.27236(9) 0.01175(18) Uani 1 1 d . . . . .
C6 C 0.61080(13) 0.60100(13) 0.23103(10) 0.0151(2) Uani 1 1 d . . . . .
H6 H 0.5817 0.6363 0.1661 0.018 Uiso 1 1 calc R . . . .
C8 C 0.44964(13) 0.24485(12) 0.07042(10) 0.01370(19) Uani 1 1 d . . . . .
H8 H 0.5391 0.3048 0.1219 0.016 Uiso 1 1 calc R . . . .
C22 C -0.04927(14) 0.10873(14) 0.37215(10) 0.0178(2) Uani 1 1 d . . . . .
H22 H -0.1266 0.0483 0.4059 0.021 Uiso 1 1 calc R . . . .
C15 C 0.16804(14) 0.58652(14) -0.05389(11) 0.0183(2) Uani 1 1 d . . . . .
H15 H 0.1360 0.5726 -0.1333 0.022 Uiso 1 1 calc R . . . .
C3 C 0.69714(15) 0.49536(15) 0.42595(11) 0.0211(2) Uani 1 1 d . . . . .
H3 H 0.7264 0.4605 0.4910 0.025 Uiso 1 1 calc R . . . .
C13 C 0.26599(12) 0.51402(12) 0.11642(10) 0.01247(19) Uani 1 1 d . . . . .
C2 C 0.54666(14) 0.43214(13) 0.37061(10) 0.0164(2) Uani 1 1 d . . . . .
H2 H 0.4750 0.3560 0.3990 0.020 Uiso 1 1 calc R . . . .
C9 C 0.44662(14) 0.14505(13) -0.01677(11) 0.0176(2) Uani 1 1 d . . . . .
H9 H 0.5345 0.1385 -0.0232 0.021 Uiso 1 1 calc R . . . .
C20 C 0.18061(13) 0.15965(13) 0.30572(10) 0.0139(2) Uani 1 1 d . . . . .
H20 H 0.2570 0.1343 0.2961 0.017 Uiso 1 1 calc R . . . .
C16 C 0.16773(14) 0.70226(14) 0.01352(12) 0.0196(2) Uani 1 1 d . . . . .
H16 H 0.1322 0.7637 -0.0208 0.024 Uiso 1 1 calc R . . . .
C17 C 0.22007(14) 0.72728(14) 0.13196(12) 0.0194(2) Uani 1 1 d . . . . .
H17 H 0.2212 0.8063 0.1764 0.023 Uiso 1 1 calc R . . . .
C14 C 0.21628(13) 0.49134(13) -0.00282(10) 0.0145(2) Uani 1 1 d . . . . .
H14 H 0.2155 0.4129 -0.0478 0.017 Uiso 1 1 calc R . . . .
C11 C 0.18096(14) 0.06153(13) -0.08224(10) 0.0168(2) Uani 1 1 d . . . . .
H11 H 0.0913 -0.0003 -0.1328 0.020 Uiso 1 1 calc R . . . .
C18 C 0.27079(14) 0.63409(13) 0.18405(10) 0.0163(2) Uani 1 1 d . . . . .
H18 H 0.3075 0.6514 0.2631 0.020 Uiso 1 1 calc R . . . .
C12 C 0.18225(13) 0.15965(13) 0.00477(10) 0.0146(2) Uani 1 1 d . . . . .
H12 H 0.0933 0.1626 0.0132 0.017 Uiso 1 1 calc R . . . .
C21 C 0.06687(14) 0.07272(13) 0.35960(10) 0.0164(2) Uani 1 1 d . . . . .
H21 H 0.0684 -0.0100 0.3874 0.020 Uiso 1 1 calc R . . . .
C23 C -0.04948(14) 0.23480(15) 0.33424(10) 0.0180(2) Uani 1 1 d . . . . .
H23 H -0.1262 0.2596 0.3439 0.022 Uiso 1 1 calc R . . . .
C24 C 0.06449(13) 0.32414(14) 0.28187(10) 0.0151(2) Uani 1 1 d . . . . .
H24 H 0.0648 0.4092 0.2574 0.018 Uiso 1 1 calc R . . . .
C4 C 0.80367(14) 0.61015(15) 0.38443(11) 0.0211(2) Uani 1 1 d . . . . .
H4 H 0.9043 0.6511 0.4212 0.025 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'
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
Cl1 Ir1 Cl1 180.0 2_656 .
Cl1 Ir1 Cl2 89.834(11) 2_656 .
Cl1 Ir1 Cl2 89.835(11) . 2_656
Cl1 Ir1 Cl2 90.166(11) . .
Cl1 Ir1 Cl2 90.165(11) 2_656 2_656
Cl3 Ir1 Cl1 88.535(11) 2_656 .
Cl3 Ir1 Cl1 91.465(11) . .
Cl3 Ir1 Cl1 91.465(11) 2_656 2_656
Cl3 Ir1 Cl1 88.534(11) . 2_656
Cl3 Ir1 Cl3 180.0 . 2_656
Cl3 Ir1 Cl2 90.174(12) . .
Cl3 Ir1 Cl2 89.827(12) . 2_656
Cl3 Ir1 Cl2 89.827(12) 2_656 .
Cl3 Ir1 Cl2 90.172(12) 2_656 2_656
Cl2 Ir1 Cl2 180.0 . 2_656
C7 P1 C19 106.04(5) . .
C1 P1 C7 108.27(5) . .
C1 P1 C19 113.94(5) . .
C1 P1 C13 109.68(5) . .
C13 P1 C7 109.20(5) . .
C13 P1 C19 109.56(5) . .
C8 C7 P1 120.88(8) . .
C8 C7 C12 119.93(10) . .
C12 C7 P1 119.18(8) . .
C20 C19 P1 118.24(8) . .
C20 C19 C24 120.18(10) . .
C24 C19 P1 121.44(9) . .
C9 C10 H10 120.0 . .
C9 C10 C11 119.90(11) . .
C11 C10 H10 120.0 . .
C6 C5 H5 119.9 . .
C6 C5 C4 120.12(11) . .
C4 C5 H5 119.9 . .
C6 C1 P1 118.51(8) . .
C2 C1 P1 120.40(9) . .
C2 C1 C6 120.63(10) . .
C5 C6 C1 119.33(11) . .
C5 C6 H6 120.3 . .
C1 C6 H6 120.3 . .
C7 C8 H8 120.3 . .
C7 C8 C9 119.49(11) . .
C9 C8 H8 120.3 . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C23 C22 C21 119.99(11) . .
C16 C15 H15 120.0 . .
C16 C15 C14 120.00(12) . .
C14 C15 H15 120.0 . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C4 C3 C2 120.28(12) . .
C14 C13 P1 121.08(9) . .
C14 C13 C18 120.27(11) . .
C18 C13 P1 118.61(9) . .
C1 C2 H2 120.3 . .
C3 C2 C1 119.38(11) . .
C3 C2 H2 120.3 . .
C10 C9 C8 120.58(11) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C19 C20 H20 120.3 . .
C21 C20 C19 119.31(11) . .
C21 C20 H20 120.3 . .
C15 C16 H16 119.7 . .
C15 C16 C17 120.58(11) . .
C17 C16 H16 119.7 . .
C16 C17 H17 120.0 . .
C16 C17 C18 120.00(12) . .
C18 C17 H17 120.0 . .
C15 C14 C13 119.68(11) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C10 C11 H11 120.0 . .
C12 C11 C10 120.04(11) . .
C12 C11 H11 120.0 . .
C13 C18 H18 120.3 . .
C17 C18 C13 119.40(11) . .
C17 C18 H18 120.3 . .
C7 C12 H12 120.0 . .
C11 C12 C7 119.96(11) . .
C11 C12 H12 120.0 . .
C22 C21 H21 119.8 . .
C20 C21 C22 120.50(11) . .
C20 C21 H21 119.8 . .
C22 C23 H23 119.9 . .
C22 C23 C24 120.26(11) . .
C24 C23 H23 119.9 . .
C19 C24 H24 120.1 . .
C23 C24 C19 119.72(11) . .
C23 C24 H24 120.1 . .
C5 C4 H4 119.9 . .
C3 C4 C5 120.23(11) . .
C3 C4 H4 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 Cl1 2.3361(3) .
Ir1 Cl1 2.3361(3) 2_656
Ir1 Cl3 2.3205(3) .
Ir1 Cl3 2.3205(3) 2_656
Ir1 Cl2 2.3370(3) .
Ir1 Cl2 2.3370(3) 2_656
P1 C7 1.7976(11) .
P1 C19 1.7977(11) .
P1 C1 1.7885(11) .
P1 C13 1.7965(11) .
C7 C8 1.3934(15) .
C7 C12 1.4004(15) .
C19 C20 1.3999(16) .
C19 C24 1.4010(15) .
C10 H10 0.9300 .
C10 C9 1.3856(17) .
C10 C11 1.3929(17) .
C5 H5 0.9300 .
C5 C6 1.3904(16) .
C5 C4 1.3914(19) .
C1 C6 1.3985(16) .
C1 C2 1.3920(16) .
C6 H6 0.9300 .
C8 H8 0.9300 .
C8 C9 1.3940(16) .
C22 H22 0.9300 .
C22 C21 1.3932(18) .
C22 C23 1.3886(19) .
C15 H15 0.9300 .
C15 C16 1.3858(19) .
C15 C14 1.3894(16) .
C3 H3 0.9300 .
C3 C2 1.3913(17) .
C3 C4 1.3871(19) .
C13 C14 1.3971(15) .
C13 C18 1.4004(16) .
C2 H2 0.9300 .
C9 H9 0.9300 .
C20 H20 0.9300 .
C20 C21 1.3924(16) .
C16 H16 0.9300 .
C16 C17 1.3904(19) .
C17 H17 0.9300 .
C17 C18 1.3915(17) .
C14 H14 0.9300 .
C11 H11 0.9300 .
C11 C12 1.3882(16) .
C18 H18 0.9300 .
C12 H12 0.9300 .
C21 H21 0.9300 .
C23 H23 0.9300 .
C23 C24 1.3903(17) .
C24 H24 0.9300 .
C4 H4 0.9300 .
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
P1 C7 C8 C9 -177.06(9) . . . .
P1 C7 C12 C11 176.56(9) . . . .
P1 C19 C20 C21 -175.05(9) . . . .
P1 C19 C24 C23 173.90(9) . . . .
P1 C1 C6 C5 -171.10(9) . . . .
P1 C1 C2 C3 170.25(10) . . . .
P1 C13 C14 C15 176.15(9) . . . .
P1 C13 C18 C17 -175.27(9) . . . .
C7 P1 C19 C20 48.26(10) . . . .
C7 P1 C19 C24 -127.38(10) . . . .
C7 P1 C1 C6 82.57(10) . . . .
C7 P1 C1 C2 -89.68(10) . . . .
C7 P1 C13 C14 7.15(11) . . . .
C7 P1 C13 C18 -175.09(9) . . . .
C7 C8 C9 C10 0.10(18) . . . .
C19 P1 C7 C8 -125.86(9) . . . .
C19 P1 C7 C12 54.63(10) . . . .
C19 P1 C1 C6 -159.73(9) . . . .
C19 P1 C1 C2 28.02(11) . . . .
C19 P1 C13 C14 -108.58(10) . . . .
C19 P1 C13 C18 69.18(10) . . . .
C19 C20 C21 C22 1.26(17) . . . .
C10 C11 C12 C7 0.90(18) . . . .
C1 P1 C7 C8 -3.20(11) . . . .
C1 P1 C7 C12 177.28(9) . . . .
C1 P1 C19 C20 -70.72(10) . . . .
C1 P1 C19 C24 113.64(10) . . . .
C1 P1 C13 C14 125.65(10) . . . .
C1 P1 C13 C18 -56.59(10) . . . .
C6 C5 C4 C3 -1.5(2) . . . .
C6 C1 C2 C3 -1.83(18) . . . .
C8 C7 C12 C11 -2.96(17) . . . .
C22 C23 C24 C19 0.77(18) . . . .
C15 C16 C17 C18 -1.18(19) . . . .
C13 P1 C7 C8 116.18(10) . . . .
C13 P1 C7 C12 -63.34(10) . . . .
C13 P1 C19 C20 165.99(9) . . . .
C13 P1 C19 C24 -9.65(11) . . . .
C13 P1 C1 C6 -36.51(11) . . . .
C13 P1 C1 C2 151.25(9) . . . .
C2 C1 C6 C5 1.13(18) . . . .
C2 C3 C4 C5 0.8(2) . . . .
C9 C10 C11 C12 1.66(19) . . . .
C20 C19 C24 C23 -1.66(17) . . . .
C16 C15 C14 C13 -0.75(18) . . . .
C16 C17 C18 C13 -1.13(18) . . . .
C14 C15 C16 C17 2.14(18) . . . .
C14 C13 C18 C17 2.51(17) . . . .
C11 C10 C9 C8 -2.16(19) . . . .
C18 C13 C14 C15 -1.57(17) . . . .
C12 C7 C8 C9 2.45(17) . . . .
C21 C22 C23 C24 1.13(18) . . . .
C23 C22 C21 C20 -2.16(18) . . . .
C24 C19 C20 C21 0.64(17) . . . .
C4 C5 C6 C1 0.55(19) . . . .
C4 C3 C2 C1 0.9(2) . . . .
