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#$Date: 2024-09-06 02:07:05 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294406 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/34/7133461.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_7133461
loop_
_publ_author_name
'Kawaji, Kanade'
'Tsujiwaki, Mina'
'Kiso, Ayaka'
'Kitajo, Yukina'
'Kitamura, Manami'
'Nishimura, Minako'
'Horikawa, Junya'
'Ikushuma, Haruto'
'Takemoto, Shin'
'Matsuzaka, Hiroyuki'
_publ_section_title
;
 Bimetallic Ru-Ir/Rh complexes for catalytic allyl alcohol reduction to
 propylene.
;
_journal_issue                   70
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9424
_journal_page_last               9427
_journal_paper_doi               10.1039/d4cc01711k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C50 H53 B2 F8 Fe Ir N4 P2'
_chemical_formula_weight         1193.57
_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   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-07-03 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                99.672(7)
_cell_angle_beta                 102.510(7)
_cell_angle_gamma                106.984(7)
_cell_formula_units_Z            2
_cell_length_a                   10.3466(5)
_cell_length_b                   13.4938(6)
_cell_length_c                   19.4429(8)
_cell_measurement_reflns_used    21779
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.06
_cell_volume                     2455.5(3)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23696
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.402
_diffrn_reflns_theta_min         3.058
_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         11124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0282P)²+1.1094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10074
_reflns_number_total             11124
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01711k2.cif
_cod_data_source_block           shelxl_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7133459--7133461.cif.'
_cod_original_cell_volume        2455.5(2)
_cod_database_code               7133461
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.367
_shelx_estimated_absorpt_t_max   0.912
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 0.32358(2) 0.56766(2) 0.71863(2) 0.01257(3) Uani 1 1 d . . . . .
Fe1 Fe 0.07730(3) 0.45470(3) 0.86648(2) 0.01576(7) Uani 1 1 d . . . . .
P1 P 0.39350(6) 0.51877(5) 0.82874(3) 0.01271(11) Uani 1 1 d . . . . .
P2 P 0.07771(6) 0.49628(5) 0.69724(3) 0.01451(11) Uani 1 1 d . . . . .
N1 N 0.3493(2) 0.72152(16) 0.78283(11) 0.0187(4) Uani 1 1 d . . . . .
F7 F 0.85090(18) 1.19083(14) 1.08133(9) 0.0373(4) Uani 1 1 d . . . . .
F6 F 0.64151(19) 1.14339(17) 0.99658(11) 0.0470(5) Uani 1 1 d . . . . .
F8 F 0.8448(2) 1.19436(16) 0.96425(10) 0.0455(5) Uani 1 1 d . . . . .
F5 F 0.7754(3) 1.03634(16) 0.99485(12) 0.0622(6) Uani 1 1 d . . . . .
C11 C 0.2876(2) 0.51888(19) 0.89083(12) 0.0161(4) Uani 1 1 d . . . . .
C27 C 0.4278(2) 0.39299(18) 0.82118(13) 0.0169(4) Uani 1 1 d . . . . .
C16 C -0.0015(2) 0.4326(2) 0.75957(12) 0.0176(5) Uani 1 1 d . . . . .
F4 F 0.2975(2) 0.23885(19) 0.57400(13) 0.0639(6) Uani 1 1 d . . . . .
F2 F 0.4139(2) 0.2570(2) 0.49127(13) 0.0661(7) Uani 1 1 d . . . . .
C00F C -0.0180(2) 0.38563(19) 0.61649(12) 0.0180(5) Uani 1 1 d . . . . .
C00G C 0.0439(3) 0.3196(2) 0.58316(13) 0.0220(5) Uani 1 1 d . . . . .
H00G H 0.143492 0.338800 0.596488 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5299(2) 0.5566(2) 0.69691(13) 0.0182(5) Uani 1 1 d . . . . .
H2 H 0.581110 0.524217 0.731408 0.022 Uiso 1 1 calc R U . . .
F1 F 0.2105(2) 0.1190(2) 0.46765(13) 0.0693(7) Uani 1 1 d . . . . .
C21 C 0.5632(2) 0.61730(18) 0.88390(12) 0.0151(4) Uani 1 1 d . . . . .
C9 C 0.3776(3) 0.8075(2) 0.81513(14) 0.0225(5) Uani 1 1 d . . . . .
C5 C 0.2837(3) 0.5627(2) 0.59550(12) 0.0226(5) Uani 1 1 d . . . . .
H5 H 0.184924 0.519077 0.566047 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2293(2) 0.60076(19) 0.90963(12) 0.0180(5) Uani 1 1 d . . . . .
H15 H 0.237742 0.661791 0.890338 0.022 Uiso 1 1 calc R U . . .
C28 C 0.3985(3) 0.3206(2) 0.75486(14) 0.0220(5) Uani 1 1 d . . . . .
H28 H 0.352998 0.333685 0.711071 0.026 Uiso 1 1 calc R U . . .
C22 C 0.6890(2) 0.6059(2) 0.87491(13) 0.0193(5) Uani 1 1 d . . . . .
H22 H 0.686962 0.542324 0.844370 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2979(3) 0.6648(2) 0.63013(13) 0.0218(5) Uani 1 1 d . . . . .
H6 H 0.207940 0.680571 0.620863 0.026 Uiso 1 1 calc R U . . .
C26 C 0.5688(3) 0.7095(2) 0.93125(13) 0.0216(5) Uani 1 1 d . . . . .
H26 H 0.484361 0.717587 0.938736 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5657(3) 0.7430(2) 0.67680(14) 0.0217(5) Uani 1 1 d . . . . .
H8A H 0.598720 0.716985 0.635476 0.026 Uiso 1 1 calc R U . . .
H8B H 0.637587 0.812246 0.705813 0.026 Uiso 1 1 calc R U . . .
C17 C 0.0105(3) 0.3346(2) 0.77513(13) 0.0227(5) Uani 1 1 d . . . . .
H17 H 0.065287 0.296399 0.757252 0.027 Uiso 1 1 calc R U . . .
C1 C 0.5547(2) 0.66372(19) 0.72381(13) 0.0173(5) Uani 1 1 d . . . . .
H1 H 0.619326 0.693999 0.774335 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5019(3) 0.5033(2) 0.61786(14) 0.0249(5) Uani 1 1 d . . . . .
H3A H 0.467496 0.424787 0.611464 0.030 Uiso 1 1 calc R U . . .
H3B H 0.591867 0.522710 0.604930 0.030 Uiso 1 1 calc R U . . .
C00V C 0.0013(2) 0.6002(2) 0.68591(13) 0.0184(5) Uani 1 1 d . . . . .
C14 C 0.1569(3) 0.5746(2) 0.96210(12) 0.0226(5) Uani 1 1 d . . . . .
H14 H 0.109136 0.615415 0.984161 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4274(3) 0.7616(2) 0.64675(14) 0.0224(5) Uani 1 1 d . . . . .
H7A H 0.419988 0.819710 0.682595 0.027 Uiso 1 1 calc R U . . .
H7B H 0.430517 0.786137 0.601718 0.027 Uiso 1 1 calc R U . . .
F3 F 0.4060(3) 0.1230(2) 0.54770(16) 0.0783(8) Uani 1 1 d . . . . .
C4 C 0.3941(3) 0.5328(2) 0.56464(13) 0.0261(6) Uani 1 1 d . . . . .
H4A H 0.445721 0.593775 0.547723 0.031 Uiso 1 1 calc R U . . .
H4B H 0.345294 0.471460 0.521641 0.031 Uiso 1 1 calc R U . . .
C19 C -0.1397(3) 0.3817(2) 0.83481(14) 0.0278(6) Uani 1 1 d . . . . .
H19 H -0.202046 0.380873 0.864294 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2489(2) 0.4418(2) 0.93283(13) 0.0218(5) Uani 1 1 d . . . . .
H12 H 0.272914 0.378867 0.931963 0.026 Uiso 1 1 calc R U . . .
C23 C 0.8170(3) 0.6871(2) 0.91034(14) 0.0258(5) Uani 1 1 d . . . . .
H23 H 0.901909 0.679635 0.903053 0.031 Uiso 1 1 calc R U . . .
C013 C -0.1654(3) 0.3550(2) 0.59592(13) 0.0244(5) Uani 1 1 d . . . . .
H013 H -0.209513 0.398625 0.618452 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1684(3) 0.4776(2) 0.97568(13) 0.0256(6) Uani 1 1 d . . . . .
H13 H 0.128571 0.441883 1.008256 0.031 Uiso 1 1 calc R U . . .
C015 C -0.0390(3) 0.2258(2) 0.53058(14) 0.0285(6) Uani 1 1 d . . . . .
H015 H 0.004342 0.181358 0.508311 0.034 Uiso 1 1 calc R U . . .
C016 C 0.0187(3) 0.6784(2) 0.74779(14) 0.0236(5) Uani 1 1 d . . . . .
H016 H 0.063823 0.673599 0.794567 0.028 Uiso 1 1 calc R U . . .
C29 C 0.4358(3) 0.2291(2) 0.75269(16) 0.0286(6) Uani 1 1 d . . . . .
H29 H 0.417847 0.180972 0.707264 0.034 Uiso 1 1 calc R U . . .
C018 C -0.0630(3) 0.6093(2) 0.61731(14) 0.0245(5) Uani 1 1 d . . . . .
H018 H -0.074168 0.557217 0.574919 0.029 Uiso 1 1 calc R U . . .
C20 C -0.0973(2) 0.4600(2) 0.79640(13) 0.0221(5) Uani 1 1 d . . . . .
H20 H -0.127015 0.520193 0.795172 0.027 Uiso 1 1 calc R U . . .
C32 C 0.4941(2) 0.3720(2) 0.88544(14) 0.0201(5) Uani 1 1 d . . . . .
H32 H 0.516515 0.421525 0.930834 0.024 Uiso 1 1 calc R U . . .
C01B C -0.2472(3) 0.2622(2) 0.54323(14) 0.0306(6) Uani 1 1 d . . . . .
H01B H -0.346824 0.242828 0.529358 0.037 Uiso 1 1 calc R U . . .
C18 C -0.0741(3) 0.3051(2) 0.82205(14) 0.0283(6) Uani 1 1 d . . . . .
H18 H -0.084656 0.244055 0.841505 0.034 Uiso 1 1 calc R U . . .
C31 C 0.5271(3) 0.2790(2) 0.88285(15) 0.0256(5) Uani 1 1 d . . . . .
H31 H 0.569121 0.263875 0.926567 0.031 Uiso 1 1 calc R U . . .
C01E C -0.1844(3) 0.1970(2) 0.51049(15) 0.0319(6) Uani 1 1 d . . . . .
H01E H -0.240763 0.132888 0.474501 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6973(3) 0.7894(2) 0.96746(16) 0.0320(6) Uani 1 1 d . . . . .
H25 H 0.700583 0.851603 1.000045 0.038 Uiso 1 1 calc R U . . .
C01G C -0.1107(3) 0.6949(2) 0.61122(16) 0.0302(6) Uani 1 1 d . . . . .
H01G H -0.154640 0.700947 0.564597 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4988(3) 0.2080(2) 0.81637(16) 0.0288(6) Uani 1 1 d . . . . .
H30 H 0.522592 0.144972 0.814602 0.035 Uiso 1 1 calc R U . . .
N2 N -0.2519(4) 0.0686(3) 0.3119(2) 0.0600(9) Uani 1 1 d . . . . .
C24 C 0.8206(3) 0.7787(2) 0.95623(17) 0.0340(6) Uani 1 1 d . . . . .
H24 H 0.908037 0.834418 0.980104 0.041 Uiso 1 1 calc R U . . .
C01K C -0.0300(3) 0.7630(2) 0.74081(17) 0.0321(6) Uani 1 1 d . . . . .
H01K H -0.019185 0.815435 0.782911 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4176(4) 0.9175(2) 0.85615(17) 0.0406(8) Uani 1 1 d . . . . .
H10A H 0.343257 0.946309 0.839161 0.061 Uiso 1 1 calc R U . . .
H10B H 0.505791 0.960509 0.849041 0.061 Uiso 1 1 calc R U . . .
H10C H 0.430828 0.919844 0.907934 0.061 Uiso 1 1 calc R U . . .
C01M C -0.0944(3) 0.7710(2) 0.67259(18) 0.0330(6) Uani 1 1 d . . . . .
H01M H -0.127427 0.828940 0.668070 0.040 Uiso 1 1 calc R U . . .
B2 B 0.7773(4) 1.1406(3) 1.00848(18) 0.0298(7) Uani 1 1 d . . . . .
C33 C -0.1872(4) 0.0233(3) 0.33736(19) 0.0422(8) Uani 1 1 d . . . . .
N4 N 0.6621(4) 0.0116(3) 0.7605(2) 0.0696(10) Uani 1 1 d . . . . .
B1 B 0.3337(3) 0.1825(3) 0.51941(17) 0.0281(6) Uani 1 1 d . . . . .
C37 C 0.6721(4) 0.0405(3) 0.7092(2) 0.0500(9) Uani 1 1 d . . . . .
C36 C 0.9514(5) 0.9986(4) 0.8748(2) 0.0669(12) Uani 1 1 d . . . . .
H36A H 0.870697 0.939543 0.841071 0.100 Uiso 1 1 calc R U . . .
H36B H 0.917878 1.043696 0.906496 0.100 Uiso 1 1 calc R U . . .
H36C H 1.013579 0.969677 0.904465 0.100 Uiso 1 1 calc R U . . .
C34 C -0.1034(4) -0.0357(3) 0.3692(3) 0.0647(12) Uani 1 1 d . . . . .
H34A H -0.110912 -0.097331 0.331769 0.097 Uiso 1 1 calc R U . . .
H34B H -0.137954 -0.060651 0.408474 0.097 Uiso 1 1 calc R U . . .
H34C H -0.004639 0.011005 0.388693 0.097 Uiso 1 1 calc R U . . .
C35 C 1.0263(7) 1.0603(5) 0.8350(3) 0.0879(17) Uani 1 1 d . . . . .
C38 C 0.6848(7) 0.0754(5) 0.6465(3) 0.0926(17) Uani 1 1 d . . . . .
H38A H 0.677197 0.015199 0.607905 0.139 Uiso 1 1 calc R U . . .
H38B H 0.776586 0.131546 0.656979 0.139 Uiso 1 1 calc R U . . .
H38C H 0.609671 0.103969 0.630503 0.139 Uiso 1 1 calc R U . . .
N3 N 1.0793(9) 1.1095(6) 0.8007(5) 0.168(3) Uani 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 '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'
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
N1 Ir1 C2 112.94(8) . . ?
N1 Ir1 C5 112.18(9) . . ?
C2 Ir1 C5 77.42(9) . . ?
N1 Ir1 C1 79.15(8) . . ?
C2 Ir1 C1 34.57(9) . . ?
C5 Ir1 C1 83.03(8) . . ?
N1 Ir1 C6 77.87(8) . . ?
C2 Ir1 C6 90.48(8) . . ?
C5 Ir1 C6 34.31(9) . . ?
C1 Ir1 C6 76.01(8) . . ?
N1 Ir1 P2 95.89(6) . . ?
C2 Ir1 P2 150.82(6) . . ?
C5 Ir1 P2 87.95(6) . . ?
C1 Ir1 P2 167.11(6) . . ?
C6 Ir1 P2 91.35(6) . . ?
N1 Ir1 P1 87.97(5) . . ?
C2 Ir1 P1 87.21(6) . . ?
C5 Ir1 P1 158.17(7) . . ?
C1 Ir1 P1 93.13(6) . . ?
C6 Ir1 P1 163.48(7) . . ?
P2 Ir1 P1 98.62(2) . . ?
C16 Fe1 C11 107.90(9) . . ?
C16 Fe1 C17 41.90(10) . . ?
C11 Fe1 C17 107.87(10) . . ?
C16 Fe1 C12 136.40(10) . . ?
C11 Fe1 C12 42.04(9) . . ?
C17 Fe1 C12 107.77(11) . . ?
C16 Fe1 C15 110.51(10) . . ?
C11 Fe1 C15 41.72(9) . . ?
C17 Fe1 C15 138.49(10) . . ?
C12 Fe1 C15 69.76(10) . . ?
C16 Fe1 C20 41.67(9) . . ?
C11 Fe1 C20 138.82(9) . . ?
C17 Fe1 C20 69.31(11) . . ?
C12 Fe1 C20 177.03(11) . . ?
C15 Fe1 C20 112.73(10) . . ?
C16 Fe1 C13 177.02(10) . . ?
C11 Fe1 C13 69.33(9) . . ?
C17 Fe1 C13 137.29(11) . . ?
C12 Fe1 C13 40.75(10) . . ?
C15 Fe1 C13 68.28(10) . . ?
C20 Fe1 C13 141.23(10) . . ?
C16 Fe1 C18 69.37(10) . . ?
C11 Fe1 C18 137.12(11) . . ?
C17 Fe1 C18 40.69(10) . . ?
C12 Fe1 C18 109.46(11) . . ?
C15 Fe1 C18 178.82(11) . . ?
C20 Fe1 C18 68.02(11) . . ?
C13 Fe1 C18 111.78(11) . . ?
C16 Fe1 C19 69.06(9) . . ?
C11 Fe1 C19 176.03(10) . . ?
C17 Fe1 C19 68.17(11) . . ?
C12 Fe1 C19 138.61(11) . . ?
C15 Fe1 C19 141.28(11) . . ?
C20 Fe1 C19 40.24(10) . . ?
C13 Fe1 C19 113.66(10) . . ?
C18 Fe1 C19 39.87(12) . . ?
C16 Fe1 C14 140.67(11) . . ?
C11 Fe1 C14 69.21(9) . . ?
C17 Fe1 C14 176.27(11) . . ?
C12 Fe1 C14 68.52(11) . . ?
C15 Fe1 C14 40.55(9) . . ?
C20 Fe1 C14 114.40(11) . . ?
C13 Fe1 C14 39.94(11) . . ?
C18 Fe1 C14 140.19(10) . . ?
C19 Fe1 C14 114.76(10) . . ?
C11 P1 C27 105.88(11) . . ?
C11 P1 C21 101.89(11) . . ?
C27 P1 C21 102.93(11) . . ?
C11 P1 Ir1 118.46(8) . . ?
C27 P1 Ir1 116.70(8) . . ?
C21 P1 Ir1 108.91(7) . . ?
C16 P2 C00V 104.75(11) . . ?
C16 P2 C00F 96.18(11) . . ?
C00V P2 C00F 105.76(11) . . ?
C16 P2 Ir1 122.32(8) . . ?
C00V P2 Ir1 109.65(8) . . ?
C00F P2 Ir1 116.29(8) . . ?
C9 N1 Ir1 171.96(19) . . ?
C15 C11 C12 107.1(2) . . ?
C15 C11 P1 124.87(17) . . ?
C12 C11 P1 127.94(18) . . ?
C15 C11 Fe1 70.07(13) . . ?
C12 C11 Fe1 69.79(13) . . ?
P1 C11 Fe1 126.95(12) . . ?
C28 C27 C32 119.2(2) . . ?
C28 C27 P1 123.12(18) . . ?
C32 C27 P1 117.61(18) . . ?
C20 C16 C17 107.1(2) . . ?
C20 C16 P2 128.62(19) . . ?
C17 C16 P2 123.98(18) . . ?
C20 C16 Fe1 70.83(13) . . ?
C17 C16 Fe1 70.13(13) . . ?
P2 C16 Fe1 128.99(13) . . ?
C00G C00F C013 118.5(2) . . ?
C00G C00F P2 123.73(18) . . ?
C013 C00F P2 116.76(19) . . ?
C015 C00G C00F 120.6(2) . . ?
C015 C00G H00G 119.7 . . ?
C00F C00G H00G 119.7 . . ?
C1 C2 C3 124.8(2) . . ?
C1 C2 Ir1 73.86(13) . . ?
C3 C2 Ir1 109.59(16) . . ?
C1 C2 H2 113.8 . . ?
C3 C2 H2 113.8 . . ?
Ir1 C2 H2 113.8 . . ?
C26 C21 C22 118.9(2) . . ?
C26 C21 P1 120.33(17) . . ?
C22 C21 P1 120.53(18) . . ?
N1 C9 C10 178.4(3) . . ?
C6 C5 C4 124.8(2) . . ?
C6 C5 Ir1 73.74(13) . . ?
C4 C5 Ir1 112.20(16) . . ?
C6 C5 H5 113.2 . . ?
C4 C5 H5 113.2 . . ?
Ir1 C5 H5 113.2 . . ?
C14 C15 C11 108.2(2) . . ?
C14 C15 Fe1 71.35(14) . . ?
C11 C15 Fe1 68.21(13) . . ?
C14 C15 H15 125.9 . . ?
C11 C15 H15 125.9 . . ?
Fe1 C15 H15 126.1 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C5 C6 C7 125.1(2) . . ?
C5 C6 Ir1 71.95(13) . . ?
C7 C6 Ir1 110.14(15) . . ?
C5 C6 H6 113.9 . . ?
C7 C6 H6 114.0 . . ?
Ir1 C6 H6 113.9 . . ?
C25 C26 C21 120.3(2) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C1 C8 C7 114.27(19) . . ?
C1 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C1 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C18 C17 C16 107.8(2) . . ?
C18 C17 Fe1 71.05(15) . . ?
C16 C17 Fe1 67.97(13) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
Fe1 C17 H17 126.4 . . ?
C2 C1 C8 122.9(2) . . ?
C2 C1 Ir1 71.57(13) . . ?
C8 C1 Ir1 113.81(15) . . ?
C2 C1 H1 113.9 . . ?
C8 C1 H1 113.9 . . ?
Ir1 C1 H1 113.9 . . ?
C2 C3 C4 114.6(2) . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C018 C00V C016 119.3(2) . . ?
C018 C00V P2 122.0(2) . . ?
C016 C00V P2 118.38(18) . . ?
C13 C14 C15 108.1(2) . . ?
C13 C14 Fe1 69.41(15) . . ?
C15 C14 Fe1 68.10(14) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Fe1 C14 H14 128.1 . . ?
C6 C7 C8 114.2(2) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C5 C4 C3 115.19(19) . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C18 C19 C20 108.7(2) . . ?
C18 C19 Fe1 69.70(15) . . ?
C20 C19 Fe1 68.70(14) . . ?
C18 C19 H19 125.7 . . ?
C20 C19 H19 125.7 . . ?
Fe1 C19 H19 127.5 . . ?
C13 C12 C11 107.3(2) . . ?
C13 C12 Fe1 70.75(14) . . ?
C11 C12 Fe1 68.17(13) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
Fe1 C12 H12 126.3 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C01B C013 C00F 120.7(3) . . ?
C01B C013 H013 119.7 . . ?
C00F C013 H013 119.7 . . ?
C14 C13 C12 109.2(2) . . ?
C14 C13 Fe1 70.65(14) . . ?
C12 C13 Fe1 68.50(14) . . ?
C14 C13 H13 125.4 . . ?
C12 C13 H13 125.4 . . ?
Fe1 C13 H13 127.0 . . ?
C01E C015 C00G 120.3(3) . . ?
C01E C015 H015 119.8 . . ?
C00G C015 H015 119.8 . . ?
C01K C016 C00V 120.1(2) . . ?
C01K C016 H016 120.0 . . ?
C00V C016 H016 120.0 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C01G C018 C00V 119.9(3) . . ?
C01G C018 H018 120.1 . . ?
C00V C018 H018 120.1 . . ?
C19 C20 C16 108.0(2) . . ?
C19 C20 Fe1 71.06(15) . . ?
C16 C20 Fe1 67.50(13) . . ?
C19 C20 H20 126.0 . . ?
C16 C20 H20 126.0 . . ?
Fe1 C20 H20 127.0 . . ?
C31 C32 C27 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C013 C01B C01E 120.3(3) . . ?
C013 C01B H01B 119.8 . . ?
C01E C01B H01B 119.8 . . ?
C19 C18 C17 108.4(2) . . ?
C19 C18 Fe1 70.43(15) . . ?
C17 C18 Fe1 68.26(14) . . ?
C19 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
Fe1 C18 H18 127.1 . . ?
C30 C31 C32 120.0(2) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C015 C01E C01B 119.6(3) . . ?
C015 C01E H01E 120.2 . . ?
C01B C01E H01E 120.2 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C01M C01G C018 120.3(3) . . ?
C01M C01G H01G 119.8 . . ?
C018 C01G H01G 119.8 . . ?
C29 C30 C31 120.1(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C01M C01K C016 120.2(3) . . ?
C01M C01K H01K 119.9 . . ?
C016 C01K H01K 119.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C01G C01M C01K 120.2(3) . . ?
C01G C01M H01M 119.9 . . ?
C01K C01M H01M 119.9 . . ?
F5 B2 F6 110.7(3) . . ?
F5 B2 F8 109.8(3) . . ?
F6 B2 F8 110.0(2) . . ?
F5 B2 F7 108.5(3) . . ?
F6 B2 F7 108.5(3) . . ?
F8 B2 F7 109.3(3) . . ?
N2 C33 C34 179.2(4) . . ?
F3 B1 F1 111.2(3) . . ?
F3 B1 F2 111.7(3) . . ?
F1 B1 F2 110.6(3) . . ?
F3 B1 F4 109.2(3) . . ?
F1 B1 F4 107.2(3) . . ?
F2 B1 F4 106.7(3) . . ?
N4 C37 C38 179.6(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 176.1(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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
Ir1 N1 2.145(2) . ?
Ir1 C2 2.306(2) . ?
Ir1 C5 2.325(2) . ?
Ir1 C1 2.334(2) . ?
Ir1 C6 2.348(2) . ?
Ir1 P2 2.3554(6) . ?
Ir1 P1 2.3715(6) . ?
Fe1 C16 1.997(2) . ?
Fe1 C11 2.006(2) . ?
Fe1 C17 2.026(3) . ?
Fe1 C12 2.028(2) . ?
Fe1 C15 2.031(2) . ?
Fe1 C20 2.042(2) . ?
Fe1 C13 2.058(2) . ?
Fe1 C18 2.063(3) . ?
Fe1 C19 2.073(3) . ?
Fe1 C14 2.074(2) . ?
P1 C11 1.798(2) . ?
P1 C27 1.822(2) . ?
P1 C21 1.829(2) . ?
P2 C16 1.802(2) . ?
P2 C00V 1.821(2) . ?
P2 C00F 1.830(2) . ?
N1 C9 1.142(3) . ?
F7 B2 1.398(4) . ?
F6 B2 1.386(4) . ?
F8 B2 1.388(4) . ?
F5 B2 1.381(4) . ?
C11 C15 1.438(3) . ?
C11 C12 1.447(3) . ?
C27 C28 1.394(3) . ?
C27 C32 1.405(3) . ?
C16 C20 1.437(3) . ?
C16 C17 1.439(3) . ?
F4 B1 1.383(4) . ?
F2 B1 1.376(4) . ?
C00F C00G 1.394(3) . ?
C00F C013 1.403(3) . ?
C00G C015 1.390(4) . ?
C00G H00G 0.9500 . ?
C2 C1 1.379(3) . ?
C2 C3 1.509(3) . ?
C2 H2 1.0000 . ?
F1 B1 1.374(4) . ?
C21 C26 1.396(3) . ?
C21 C22 1.397(3) . ?
C9 C10 1.453(4) . ?
C5 C6 1.379(4) . ?
C5 C4 1.520(4) . ?
C5 H5 1.0000 . ?
C15 C14 1.423(3) . ?
C15 H15 0.9500 . ?
C28 C29 1.394(4) . ?
C28 H28 0.9500 . ?
C22 C23 1.390(4) . ?
C22 H22 0.9500 . ?
C6 C7 1.502(3) . ?
C6 H6 1.0000 . ?
C26 C25 1.388(4) . ?
C26 H26 0.9500 . ?
C8 C1 1.515(3) . ?
C8 C7 1.533(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C17 C18 1.422(3) . ?
C17 H17 0.9500 . ?
C1 H1 1.0000 . ?
C3 C4 1.540(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C00V C018 1.398(3) . ?
C00V C016 1.401(4) . ?
C14 C13 1.411(4) . ?
C14 H14 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
F3 B1 1.352(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C19 C18 1.410(4) . ?
C19 C20 1.416(4) . ?
C19 H19 0.9500 . ?
C12 C13 1.423(4) . ?
C12 H12 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C013 C01B 1.382(4) . ?
C013 H013 0.9500 . ?
C13 H13 0.9500 . ?
C015 C01E 1.385(4) . ?
C015 H015 0.9500 . ?
C016 C01K 1.391(4) . ?
C016 H016 0.9500 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9500 . ?
C018 C01G 1.396(4) . ?
C018 H018 0.9500 . ?
C20 H20 0.9500 . ?
C32 C31 1.390(3) . ?
C32 H32 0.9500 . ?
C01B C01E 1.388(4) . ?
C01B H01B 0.9500 . ?
C18 H18 0.9500 . ?
C31 C30 1.389(4) . ?
C31 H31 0.9500 . ?
C01E H01E 0.9500 . ?
C25 C24 1.383(4) . ?
C25 H25 0.9500 . ?
C01G C01M 1.380(4) . ?
C01G H01G 0.9500 . ?
C30 H30 0.9500 . ?
N2 C33 1.123(5) . ?
C24 H24 0.9500 . ?
C01K C01M 1.386(4) . ?
C01K H01K 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C01M H01M 0.9500 . ?
C33 C34 1.451(5) . ?
N4 C37 1.145(5) . ?
C37 C38 1.398(6) . ?
C36 C35 1.412(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N3 1.132(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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
C27 P1 C11 C15 -176.4(2) . . . . ?
C21 P1 C11 C15 76.3(2) . . . . ?
Ir1 P1 C11 C15 -43.1(2) . . . . ?
C27 P1 C11 C12 6.1(2) . . . . ?
C21 P1 C11 C12 -101.3(2) . . . . ?
Ir1 P1 C11 C12 139.35(19) . . . . ?
C27 P1 C11 Fe1 -86.13(16) . . . . ?
C21 P1 C11 Fe1 166.55(14) . . . . ?
Ir1 P1 C11 Fe1 47.15(18) . . . . ?
C11 P1 C27 C28 126.2(2) . . . . ?
C21 P1 C27 C28 -127.2(2) . . . . ?
Ir1 P1 C27 C28 -8.1(2) . . . . ?
C11 P1 C27 C32 -57.4(2) . . . . ?
C21 P1 C27 C32 49.2(2) . . . . ?
Ir1 P1 C27 C32 168.35(15) . . . . ?
C00V P2 C16 C20 -3.4(2) . . . . ?
C00F P2 C16 C20 -111.5(2) . . . . ?
Ir1 P2 C16 C20 121.9(2) . . . . ?
C00V P2 C16 C17 169.5(2) . . . . ?
C00F P2 C16 C17 61.4(2) . . . . ?
Ir1 P2 C16 C17 -65.2(2) . . . . ?
C00V P2 C16 Fe1 -99.48(17) . . . . ?
C00F P2 C16 Fe1 152.40(17) . . . . ?
Ir1 P2 C16 Fe1 25.8(2) . . . . ?
C16 P2 C00F C00G -108.0(2) . . . . ?
C00V P2 C00F C00G 144.7(2) . . . . ?
Ir1 P2 C00F C00G 22.8(2) . . . . ?
C16 P2 C00F C013 60.2(2) . . . . ?
C00V P2 C00F C013 -47.1(2) . . . . ?
Ir1 P2 C00F C013 -169.04(16) . . . . ?
C013 C00F C00G C015 0.2(4) . . . . ?
P2 C00F C00G C015 168.2(2) . . . . ?
C11 P1 C21 C26 -38.4(2) . . . . ?
C27 P1 C21 C26 -148.02(18) . . . . ?
Ir1 P1 C21 C26 87.51(18) . . . . ?
C11 P1 C21 C22 146.91(18) . . . . ?
C27 P1 C21 C22 37.3(2) . . . . ?
Ir1 P1 C21 C22 -87.15(18) . . . . ?
C12 C11 C15 C14 0.1(3) . . . . ?
P1 C11 C15 C14 -177.84(17) . . . . ?
Fe1 C11 C15 C14 60.38(17) . . . . ?
C12 C11 C15 Fe1 -60.24(16) . . . . ?
P1 C11 C15 Fe1 121.78(18) . . . . ?
C32 C27 C28 C29 -0.5(4) . . . . ?
P1 C27 C28 C29 175.86(19) . . . . ?
C26 C21 C22 C23 -2.5(3) . . . . ?
P1 C21 C22 C23 172.18(18) . . . . ?
C4 C5 C6 C7 -3.7(4) . . . . ?
Ir1 C5 C6 C7 102.3(2) . . . . ?
C4 C5 C6 Ir1 -106.1(2) . . . . ?
C22 C21 C26 C25 1.4(3) . . . . ?
P1 C21 C26 C25 -173.3(2) . . . . ?
C20 C16 C17 C18 -1.4(3) . . . . ?
P2 C16 C17 C18 -175.58(18) . . . . ?
Fe1 C16 C17 C18 60.15(18) . . . . ?
C20 C16 C17 Fe1 -61.54(16) . . . . ?
P2 C16 C17 Fe1 124.27(18) . . . . ?
C3 C2 C1 C8 -4.0(4) . . . . ?
Ir1 C2 C1 C8 -106.9(2) . . . . ?
C3 C2 C1 Ir1 102.9(2) . . . . ?
C7 C8 C1 C2 94.2(3) . . . . ?
C7 C8 C1 Ir1 11.5(3) . . . . ?
C1 C2 C3 C4 -46.3(3) . . . . ?
Ir1 C2 C3 C4 37.3(3) . . . . ?
C16 P2 C00V C018 -127.4(2) . . . . ?
C00F P2 C00V C018 -26.4(2) . . . . ?
Ir1 P2 C00V C018 99.70(19) . . . . ?
C16 P2 C00V C016 58.2(2) . . . . ?
C00F P2 C00V C016 159.14(19) . . . . ?
Ir1 P2 C00V C016 -74.74(19) . . . . ?
C11 C15 C14 C13 -0.5(3) . . . . ?
Fe1 C15 C14 C13 57.97(18) . . . . ?
C11 C15 C14 Fe1 -58.43(16) . . . . ?
C5 C6 C7 C8 -43.6(3) . . . . ?
Ir1 C6 C7 C8 38.1(3) . . . . ?
C1 C8 C7 C6 -33.5(3) . . . . ?
C6 C5 C4 C3 89.8(3) . . . . ?
Ir1 C5 C4 C3 4.7(3) . . . . ?
C2 C3 C4 C5 -28.5(3) . . . . ?
C15 C11 C12 C13 0.2(3) . . . . ?
P1 C11 C12 C13 178.12(19) . . . . ?
Fe1 C11 C12 C13 -60.20(17) . . . . ?
C15 C11 C12 Fe1 60.41(16) . . . . ?
P1 C11 C12 Fe1 -121.7(2) . . . . ?
C21 C22 C23 C24 1.6(4) . . . . ?
C00G C00F C013 C01B -0.7(4) . . . . ?
P2 C00F C013 C01B -169.5(2) . . . . ?
C15 C14 C13 C12 0.6(3) . . . . ?
Fe1 C14 C13 C12 57.77(18) . . . . ?
C15 C14 C13 Fe1 -57.17(17) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
Fe1 C12 C13 C14 -59.07(18) . . . . ?
C11 C12 C13 Fe1 58.57(17) . . . . ?
C00F C00G C015 C01E 0.2(4) . . . . ?
C018 C00V C016 C01K 1.2(4) . . . . ?
P2 C00V C016 C01K 175.8(2) . . . . ?
C27 C28 C29 C30 1.7(4) . . . . ?
C016 C00V C018 C01G -0.9(4) . . . . ?
P2 C00V C018 C01G -175.25(19) . . . . ?
C18 C19 C20 C16 -0.8(3) . . . . ?
Fe1 C19 C20 C16 57.54(16) . . . . ?
C18 C19 C20 Fe1 -58.33(19) . . . . ?
C17 C16 C20 C19 1.3(3) . . . . ?
P2 C16 C20 C19 175.17(19) . . . . ?
Fe1 C16 C20 C19 -59.75(17) . . . . ?
C17 C16 C20 Fe1 61.09(16) . . . . ?
P2 C16 C20 Fe1 -125.1(2) . . . . ?
C28 C27 C32 C31 -1.4(3) . . . . ?
P1 C27 C32 C31 -177.94(19) . . . . ?
C00F C013 C01B C01E 0.8(4) . . . . ?
C20 C19 C18 C17 -0.1(3) . . . . ?
Fe1 C19 C18 C17 -57.81(18) . . . . ?
C20 C19 C18 Fe1 57.73(18) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
Fe1 C17 C18 C19 59.14(19) . . . . ?
C16 C17 C18 Fe1 -58.23(17) . . . . ?
C27 C32 C31 C30 2.1(4) . . . . ?
C00G C015 C01E C01B -0.1(4) . . . . ?
C013 C01B C01E C015 -0.4(4) . . . . ?
C21 C26 C25 C24 0.7(4) . . . . ?
C00V C018 C01G C01M 0.2(4) . . . . ?
C28 C29 C30 C31 -1.0(4) . . . . ?
C32 C31 C30 C29 -0.9(4) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C26 C25 C24 C23 -1.7(4) . . . . ?
C00V C016 C01K C01M -0.8(4) . . . . ?
C018 C01G C01M C01K 0.2(4) . . . . ?
C016 C01K C01M C01G 0.1(4) . . . . ?
