#------------------------------------------------------------------------------
#$Date: 2022-08-24 01:33:25 +0300 (Wed, 24 Aug 2022) $
#$Revision: 277360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/53/7245372.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_7245372
loop_
_publ_author_name
'Peloquin, Andrew J.'
'McMillen, Colin'
'Pennington, William'
_publ_section_title
;
 Isolation of unique heterocycles formed from pyridine-thiocarboxamides as
 diiodine, iodide, or polyiodide salts
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00904H
_journal_year                    2022
_chemical_formula_moiety         '10.144(I2), 2.856(C2 H3 N), C36 H26 Fe N12'
_chemical_formula_sum            'C41.71 H34.57 Fe I20.29 N14.86'
_chemical_formula_weight         3374.55
_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
_audit_creation_date             2022-03-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-06-27 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.605(2)
_cell_angle_beta                 96.773(2)
_cell_angle_gamma                111.876(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3176(6)
_cell_length_b                   16.6001(7)
_cell_length_c                   19.8556(8)
_cell_measurement_reflns_used    9599
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.58
_cell_volume                     3855.0(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            145950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.985
_diffrn_source                   'Incoatec I\mS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.359
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2 (Bruker AXS Inc., 2017)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.907
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2980
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_refine_diff_density_max         4.522
_refine_diff_density_min         -3.633
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         15754
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0342
_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)+(0.0167P)²+50.5551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14074
_reflns_number_total             15754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00904h2.cif
_cod_data_source_block           mo_d8_4596_20sep20_ajp4_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3854.9(3)
_cod_database_code               7245372
_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.
;
_shelx_estimated_absorpt_t_max   0.513
_shelx_estimated_absorpt_t_min   0.193
_olex2_refinement_description
;
1. Restrained distances
 HN6-N6
 0.86 with sigma of 0.02
 HN12-N12
 0.86 with sigma of 0.02
 C43-C44
 1.45 with sigma of 0.02
 N16-C44
 0.001 with sigma of 2.6
2. Uiso/Uaniso restraints and constraints
C43 \\sim C44: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
N15 \\sim C41 \\sim C42: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Uanis(C41) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C42) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N16) = Uanis(C43)
3. Others
 1*[Sof(I22A)+Sof(I23A)]+1*[Sof(N15)+Sof(C41)+Sof(C42)+Sof(H42A)+Sof(H42B)+
 Sof(H42C)]+1*[Sof(N16)+Sof(C43)+Sof(C44)+Sof(H44A)+Sof(H44B)+Sof(H44C)]=1 with
 esd of 0.0001
 Sof(I22A)=Sof(I23A)=FVAR(1)
 Sof(N15)=Sof(C41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(2)
 Sof(N16)=Sof(C43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6A), C9(H9), C10(H10), C11(H11), C12(H12A),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
4.b Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C)
;
_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
I1 I 0.44284(4) 0.69841(3) -0.06129(3) 0.03347(10) Uani 1 1 d . . . . .
I2 I 0.32544(4) 0.79869(3) -0.01564(3) 0.03105(10) Uani 1 1 d . . . . .
I3 I 0.18810(4) 0.91115(3) 0.04184(3) 0.03326(10) Uani 1 1 d . . . . .
I4 I 0.42026(4) 1.05770(3) 0.13169(3) 0.03570(11) Uani 1 1 d . . . . .
I5 I 0.63097(5) 1.17656(4) 0.21591(3) 0.04981(15) Uani 1 1 d . . . . .
I6 I 0.500000 0.500000 0.000000 0.03612(16) Uani 1 2 d S . P . .
I7 I 0.59482(5) 0.55949(4) -0.11379(4) 0.05079(15) Uani 1 1 d . . . . .
I8 I 0.05026(5) 0.03995(4) 0.10937(3) 0.03736(11) Uani 1 1 d . . . . .
I9 I -0.03361(4) 0.14437(3) 0.19441(2) 0.03375(10) Uani 1 1 d . . . . .
I10 I 0.23431(4) 0.51195(4) 0.24136(3) 0.03870(11) Uani 1 1 d . . . . .
I11 I 0.11368(4) 0.58213(3) 0.32257(3) 0.03321(10) Uani 1 1 d . . . . .
I12 I -0.09271(4) 0.29122(3) 0.29991(3) 0.03399(11) Uani 1 1 d . . . . .
I13 I 0.12966(4) 0.36942(3) 0.39764(2) 0.02505(9) Uani 1 1 d . . . . .
I14 I 0.34505(4) 0.45291(3) 0.49188(3) 0.03333(10) Uani 1 1 d . . . . .
I15 I -0.03514(5) 0.66128(4) 0.40819(3) 0.04616(14) Uani 1 1 d . . . . .
I16 I -0.01848(3) 0.76520(3) 0.29538(2) 0.02619(9) Uani 1 1 d . . . . .
I17 I -0.00350(4) 0.85607(4) 0.19319(3) 0.03438(11) Uani 1 1 d . . . . .
I18 I 0.15610(4) 0.18598(3) 0.53309(2) 0.02849(9) Uani 1 1 d . . . . .
I19 I 0.21035(4) 0.04207(3) 0.48252(2) 0.02810(9) Uani 1 1 d . . . . .
I20 I 0.500000 0.000000 0.500000 0.02557(12) Uani 1 2 d S . P . .
I21 I 0.27419(4) -0.12932(3) 0.42568(2) 0.03134(10) Uani 1 1 d . . . . .
I22A I 0.4918(5) 0.2971(4) 0.2489(3) 0.0626(16) Uani 0.1439(17) 1 d . . P A 1
I23A I 0.3534(4) 0.3832(3) 0.2698(2) 0.0499(13) Uani 0.1439(17) 1 d . . P A 1
N15 N 0.4763(15) 0.3875(13) 0.3099(10) 0.025(3) Uani 0.326(3) 1 d . U P B 2
N16 N 0.7082(12) 0.4750(9) 0.3288(7) 0.044(2) Uani 0.530(3) 1 d D . P C 3
C41 C 0.3970(17) 0.3205(14) 0.2564(11) 0.024(2) Uani 0.326(3) 1 d . U P B 2
C42 C 0.3059(16) 0.2580(13) 0.2036(10) 0.024(3) Uani 0.326(3) 1 d . U P B 2
H42A H 0.311041 0.273429 0.159065 0.036 Uiso 0.326(3) 1 calc R U P B 2
H42B H 0.237939 0.259078 0.217247 0.036 Uiso 0.326(3) 1 calc R U P B 2
H42C H 0.303900 0.196953 0.196911 0.036 Uiso 0.326(3) 1 calc R U P B 2
C43 C 0.5951(13) 0.4176(10) 0.2907(9) 0.044(2) Uani 0.530(3) 1 d D U P C 3
C44 C 0.4766(14) 0.3554(12) 0.2848(10) 0.050(2) Uani 0.530(3) 1 d D U P C 3
H44A H 0.447316 0.309272 0.237931 0.076 Uiso 0.530(3) 1 calc R U P C 3
H44B H 0.432037 0.390994 0.290506 0.076 Uiso 0.530(3) 1 calc R U P C 3
H44C H 0.473212 0.325404 0.321984 0.076 Uiso 0.530(3) 1 calc R U P C 3
Fe1 Fe 0.57250(7) 0.82084(5) 0.23712(4) 0.01424(16) Uani 1 1 d . . . . .
N1 N 0.6335(4) 0.7362(3) 0.2141(3) 0.0167(10) Uani 1 1 d . . . . .
N2 N 0.6296(4) 0.8510(3) 0.1543(3) 0.0173(10) Uani 1 1 d . . . . .
N3 N 0.5365(4) 0.7589(3) 0.3112(3) 0.0176(10) Uani 1 1 d . . . . .
N4 N 0.7275(4) 0.6723(3) 0.1400(3) 0.0194(10) Uani 1 1 d . . . . .
N5 N 0.6721(4) 0.6172(3) 0.2379(3) 0.0191(10) Uani 1 1 d . . . . .
N6 N 0.7728(5) 0.5048(4) 0.2117(3) 0.0268(12) Uani 1 1 d D . . . .
HN6 H 0.742(6) 0.506(5) 0.247(3) 0.032 Uiso 1 1 d D U . . .
N7 N 0.5100(4) 0.9032(3) 0.2630(3) 0.0165(10) Uani 1 1 d . . . . .
N8 N 0.7053(4) 0.9268(3) 0.3030(3) 0.0165(10) Uani 1 1 d . . . . .
N9 N 0.4186(4) 0.7473(3) 0.1781(3) 0.0174(10) Uani 1 1 d . . . . .
N10 N 0.3502(4) 0.9333(3) 0.2592(3) 0.0175(10) Uani 1 1 d . . . . .
N11 N 0.5280(4) 1.0460(3) 0.3316(3) 0.0176(10) Uani 1 1 d . . . . .
N12 N 0.4355(5) 1.1628(4) 0.3726(3) 0.0254(12) Uani 1 1 d D . . . .
HN12 H 0.505(3) 1.178(6) 0.390(4) 0.04(2) Uiso 1 1 d D . . . .
C1 C 0.6826(5) 0.7315(4) 0.1587(3) 0.0168(11) Uani 1 1 d . . . . .
C2 C 0.6818(5) 0.7998(4) 0.1239(3) 0.0189(12) Uani 1 1 d . . . . .
C3 C 0.6263(5) 0.9173(4) 0.1274(3) 0.0210(12) Uani 1 1 d . . . . .
H3 H 0.589708 0.953160 0.147593 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6745(5) 0.9354(5) 0.0711(3) 0.0256(14) Uani 1 1 d . . . . .
H4 H 0.670834 0.982927 0.053420 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7274(6) 0.8841(5) 0.0413(3) 0.0276(14) Uani 1 1 d . . . . .
H5 H 0.761543 0.896323 0.003226 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7307(5) 0.8138(4) 0.0673(3) 0.0214(12) Uani 1 1 d . . . . .
H6A H 0.765552 0.776559 0.046849 0.026 Uiso 1 1 calc R U . . .
C7 C 0.6278(5) 0.6776(4) 0.2517(3) 0.0155(11) Uani 1 1 d . . . . .
C8 C 0.5692(5) 0.6895(4) 0.3079(3) 0.0176(11) Uani 1 1 d . . . . .
C9 C 0.4801(5) 0.7744(4) 0.3609(3) 0.0211(12) Uani 1 1 d . . . . .
H9 H 0.456648 0.822395 0.364173 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4546(5) 0.7231(5) 0.4077(3) 0.0256(13) Uani 1 1 d . . . . .
H10 H 0.414857 0.736323 0.442322 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4876(6) 0.6532(5) 0.4034(4) 0.0263(14) Uani 1 1 d . . . . .
H11 H 0.470429 0.617310 0.434788 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5466(5) 0.6353(4) 0.3525(3) 0.0212(12) Uani 1 1 d . . . . .
H12A H 0.570544 0.587531 0.348500 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7210(5) 0.6189(4) 0.1822(3) 0.0199(12) Uani 1 1 d . . . . .
C14 C 0.7740(5) 0.5551(4) 0.1669(3) 0.0224(12) Uani 1 1 d . . . . .
C15 C 0.8206(6) 0.4464(5) 0.2043(4) 0.0305(15) Uani 1 1 d . . . . .
H15 H 0.816340 0.410942 0.235886 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8763(6) 0.4378(5) 0.1506(4) 0.0318(15) Uani 1 1 d . . . . .
H16 H 0.911799 0.397219 0.145689 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8802(6) 0.4880(5) 0.1044(4) 0.0290(14) Uani 1 1 d . . . . .
H17 H 0.918097 0.482283 0.067157 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8279(5) 0.5477(4) 0.1125(4) 0.0254(13) Uani 1 1 d . . . . .
H18 H 0.829681 0.582700 0.080731 0.031 Uiso 1 1 calc R U . . .
C19 C 0.5706(5) 0.9867(4) 0.3093(3) 0.0180(11) Uani 1 1 d . . . . .
C20 C 0.6869(5) 1.0030(4) 0.3310(3) 0.0179(11) Uani 1 1 d . . . . .
C21 C 0.8101(5) 0.9352(4) 0.3187(3) 0.0192(12) Uani 1 1 d . . . . .
H21 H 0.825117 0.883602 0.300778 0.023 Uiso 1 1 calc R U . . .
C22 C 0.8975(5) 1.0160(5) 0.3602(3) 0.0245(13) Uani 1 1 d . . . . .
H22 H 0.970719 1.019306 0.369814 0.029 Uiso 1 1 calc R U . . .
C23 C 0.8773(5) 1.0923(4) 0.3876(4) 0.0256(13) Uani 1 1 d . . . . .
H23 H 0.936378 1.148211 0.415833 0.031 Uiso 1 1 calc R U . . .
C24 C 0.7695(5) 1.0853(4) 0.3729(3) 0.0220(12) Uani 1 1 d . . . . .
H24 H 0.752964 1.136031 0.391307 0.026 Uiso 1 1 calc R U . . .
C25 C 0.4000(5) 0.8789(4) 0.2395(3) 0.0169(11) Uani 1 1 d . . . . .
C26 C 0.3457(5) 0.7867(4) 0.1898(3) 0.0174(11) Uani 1 1 d . . . . .
C27 C 0.3795(5) 0.6648(4) 0.1302(3) 0.0224(13) Uani 1 1 d . . . . .
H27 H 0.428970 0.636816 0.120570 0.027 Uiso 1 1 calc R U . . .
C28 C 0.2680(5) 0.6187(4) 0.0938(4) 0.0256(13) Uani 1 1 d . . . . .
H28 H 0.242596 0.560190 0.060007 0.031 Uiso 1 1 calc R U . . .
C29 C 0.1948(5) 0.6584(4) 0.1070(4) 0.0250(13) Uani 1 1 d . . . . .
H29 H 0.118671 0.627343 0.082994 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2344(5) 0.7442(4) 0.1559(3) 0.0237(13) Uani 1 1 d . . . . .
H30 H 0.186062 0.773226 0.165995 0.028 Uiso 1 1 calc R U . . .
C31 C 0.4187(5) 1.0158(4) 0.3043(3) 0.0184(12) Uani 1 1 d . . . . .
C32 C 0.3689(5) 1.0805(4) 0.3254(3) 0.0210(12) Uani 1 1 d . . . . .
C33 C 0.3993(7) 1.2268(5) 0.3951(4) 0.0340(16) Uani 1 1 d . . . . .
H33 H 0.448834 1.284058 0.427831 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2901(7) 1.2098(5) 0.3709(4) 0.0350(17) Uani 1 1 d . . . . .
H34 H 0.263431 1.254759 0.387803 0.042 Uiso 1 1 calc R U . . .
C35 C 0.2196(6) 1.1275(5) 0.3220(4) 0.0337(16) Uani 1 1 d . . . . .
H35 H 0.144504 1.115859 0.304335 0.040 Uiso 1 1 calc R U . . .
C36 C 0.2591(6) 1.0608(5) 0.2985(4) 0.0280(14) Uani 1 1 d . . . . .
H36 H 0.211504 1.003523 0.264854 0.034 Uiso 1 1 calc R U . . .
N13 N 0.0493(5) 0.4066(5) 0.0191(4) 0.0385(15) Uani 1 1 d . . . . .
C37 C 0.0622(6) 0.3524(6) 0.0401(4) 0.0398(18) Uani 1 1 d . . . . .
C38 C 0.0812(10) 0.2849(7) 0.0663(7) 0.082(4) Uani 1 1 d . . . . .
H38A H 0.043759 0.225520 0.029631 0.123 Uiso 1 1 calc R U . . .
H38B H 0.051644 0.281837 0.108959 0.123 Uiso 1 1 calc R U . . .
H38C H 0.161184 0.301122 0.078103 0.123 Uiso 1 1 calc R U . . .
N14 N 0.6612(5) 0.2729(4) 0.4391(4) 0.0374(14) Uani 1 1 d . . . . .
C39 C 0.7452(7) 0.3336(5) 0.4506(4) 0.0320(15) Uani 1 1 d . . . . .
C40 C 0.8517(7) 0.4113(5) 0.4669(4) 0.0384(17) Uani 1 1 d . . . . .
H40A H 0.865364 0.451194 0.515132 0.058 Uiso 1 1 calc R U . . .
H40B H 0.850844 0.445171 0.432687 0.058 Uiso 1 1 calc R U . . .
H40C H 0.910864 0.389843 0.463780 0.058 Uiso 1 1 calc R U . . .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
I5 I4 I3 174.91(2) . . ?
I7 I6 I7 180.00(2) 2_665 . ?
I14 I13 I12 177.40(2) . . ?
I17 I16 I15 179.21(2) . . ?
I21 I20 I21 180.0 2_656 . ?
N15 C41 C42 172(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N16 C43 C44 153.8(15) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 Fe1 N2 80.3(2) . . ?
N1 Fe1 N3 79.9(2) . . ?
N1 Fe1 N8 100.1(2) . . ?
N1 Fe1 N9 99.8(2) . . ?
N2 Fe1 N3 160.3(2) . . ?
N2 Fe1 N8 90.0(2) . . ?
N2 Fe1 N9 92.1(2) . . ?
N3 Fe1 N8 93.8(2) . . ?
N3 Fe1 N9 90.9(2) . . ?
N7 Fe1 N1 177.7(2) . . ?
N7 Fe1 N2 102.0(2) . . ?
N7 Fe1 N3 97.8(2) . . ?
N7 Fe1 N8 80.1(2) . . ?
N7 Fe1 N9 80.1(2) . . ?
N9 Fe1 N8 160.1(2) . . ?
C1 N1 Fe1 120.6(4) . . ?
C1 N1 C7 118.6(5) . . ?
C7 N1 Fe1 120.8(4) . . ?
C2 N2 Fe1 114.9(4) . . ?
C3 N2 Fe1 127.5(4) . . ?
C3 N2 C2 117.6(5) . . ?
C8 N3 Fe1 114.9(4) . . ?
C9 N3 Fe1 127.9(4) . . ?
C9 N3 C8 117.1(5) . . ?
C1 N4 C13 114.0(5) . . ?
C7 N5 C13 114.2(5) . . ?
C14 N6 HN6 125(5) . . ?
C15 N6 HN6 113(5) . . ?
C15 N6 C14 122.4(6) . . ?
C19 N7 Fe1 121.2(4) . . ?
C19 N7 C25 117.8(5) . . ?
C25 N7 Fe1 120.8(4) . . ?
C20 N8 Fe1 114.7(4) . . ?
C21 N8 Fe1 128.4(4) . . ?
C21 N8 C20 116.7(5) . . ?
C26 N9 Fe1 114.8(4) . . ?
C27 N9 Fe1 127.5(4) . . ?
C27 N9 C26 117.7(5) . . ?
C25 N10 C31 114.0(5) . . ?
C19 N11 C31 114.5(5) . . ?
C32 N12 HN12 122(6) . . ?
C33 N12 HN12 115(6) . . ?
C33 N12 C32 122.4(6) . . ?
N1 C1 C2 111.5(5) . . ?
N4 C1 N1 123.0(5) . . ?
N4 C1 C2 125.6(5) . . ?
N2 C2 C1 112.7(5) . . ?
N2 C2 C6 122.9(6) . . ?
C6 C2 C1 124.4(6) . . ?
N2 C3 H3 118.8 . . ?
N2 C3 C4 122.5(6) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C2 C6 C5 118.2(6) . . ?
C2 C6 H6A 120.9 . . ?
C5 C6 H6A 120.9 . . ?
N1 C7 C8 111.7(5) . . ?
N5 C7 N1 122.7(5) . . ?
N5 C7 C8 125.6(5) . . ?
N3 C8 C7 112.7(5) . . ?
N3 C8 C12 123.4(5) . . ?
C12 C8 C7 123.8(5) . . ?
N3 C9 H9 118.6 . . ?
N3 C9 C10 122.8(6) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(6) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
C8 C12 C11 117.9(6) . . ?
C8 C12 H12A 121.0 . . ?
C11 C12 H12A 121.0 . . ?
N4 C13 N5 127.5(5) . . ?
N4 C13 C14 116.9(5) . . ?
N5 C13 C14 115.6(5) . . ?
N6 C14 C13 117.0(6) . . ?
N6 C14 C18 119.3(6) . . ?
C18 C14 C13 123.6(6) . . ?
N6 C15 H15 120.0 . . ?
N6 C15 C16 119.9(7) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(6) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C14 C18 C17 119.2(6) . . ?
C14 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
N7 C19 C20 111.9(5) . . ?
N11 C19 N7 123.0(5) . . ?
N11 C19 C20 125.1(6) . . ?
N8 C20 C19 112.0(5) . . ?
N8 C20 C24 123.7(6) . . ?
C24 C20 C19 124.2(5) . . ?
N8 C21 H21 118.6 . . ?
N8 C21 C22 122.8(6) . . ?
C22 C21 H21 118.6 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(6) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.9(6) . . ?
C24 C23 H23 120.6 . . ?
C20 C24 C23 118.3(6) . . ?
C20 C24 H24 120.9 . . ?
C23 C24 H24 120.8 . . ?
N7 C25 C26 111.4(5) . . ?
N10 C25 N7 123.3(5) . . ?
N10 C25 C26 125.3(5) . . ?
N9 C26 C25 112.4(5) . . ?
N9 C26 C30 123.0(6) . . ?
C30 C26 C25 124.5(5) . . ?
N9 C27 H27 119.0 . . ?
N9 C27 C28 121.9(6) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(6) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.9(6) . . ?
C30 C29 H29 120.6 . . ?
C26 C30 C29 118.6(6) . . ?
C26 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
N10 C31 C32 116.4(5) . . ?
N11 C31 N10 127.3(5) . . ?
N11 C31 C32 116.3(5) . . ?
N12 C32 C31 117.4(6) . . ?
N12 C32 C36 119.9(6) . . ?
C36 C32 C31 122.7(6) . . ?
N12 C33 H33 120.0 . . ?
N12 C33 C34 119.9(7) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(6) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(7) . . ?
C36 C35 H35 120.1 . . ?
C32 C36 C35 118.2(7) . . ?
C32 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
N13 C37 C38 178.6(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N14 C39 C40 178.8(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
I1 I2 2.7570(7) . ?
I3 I4 3.1166(7) . ?
I4 I5 2.7890(8) . ?
I6 I7 2.9099(7) 2_665 ?
I6 I7 2.9099(7) . ?
I8 I9 2.7594(7) . ?
I10 I11 2.7677(7) . ?
I12 I13 2.9692(7) . ?
I13 I14 2.8639(6) . ?
I15 I16 3.1132(7) . ?
I16 I17 2.7827(6) . ?
I18 I19 2.7505(6) . ?
I20 I21 2.9123(5) 2_656 ?
I20 I21 2.9123(5) . ?
I22A I23A 2.735(6) . ?
N15 C41 1.34(3) . ?
N16 C43 1.44(2) . ?
C41 C42 1.38(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.502(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Fe1 N1 1.865(5) . ?
Fe1 N2 1.982(5) . ?
Fe1 N3 1.990(5) . ?
Fe1 N7 1.856(5) . ?
Fe1 N8 1.996(5) . ?
Fe1 N9 1.990(5) . ?
N1 C1 1.346(7) . ?
N1 C7 1.346(7) . ?
N2 C2 1.367(8) . ?
N2 C3 1.343(8) . ?
N3 C8 1.367(7) . ?
N3 C9 1.342(8) . ?
N4 C1 1.334(7) . ?
N4 C13 1.343(8) . ?
N5 C7 1.333(7) . ?
N5 C13 1.348(8) . ?
N6 HN6 0.86(2) . ?
N6 C14 1.354(8) . ?
N6 C15 1.334(8) . ?
N7 C19 1.345(8) . ?
N7 C25 1.356(7) . ?
N8 C20 1.378(7) . ?
N8 C21 1.341(8) . ?
N9 C26 1.371(7) . ?
N9 C27 1.338(8) . ?
N10 C25 1.323(7) . ?
N10 C31 1.345(8) . ?
N11 C19 1.326(7) . ?
N11 C31 1.344(8) . ?
N12 HN12 0.86(2) . ?
N12 C32 1.353(9) . ?
N12 C33 1.329(9) . ?
C1 C2 1.463(8) . ?
C2 C6 1.386(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.453(8) . ?
C8 C12 1.384(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.472(8) . ?
C14 C18 1.372(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.460(8) . ?
C20 C24 1.378(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.461(8) . ?
C26 C30 1.382(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.468(8) . ?
C32 C36 1.382(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.403(9) . ?
C36 H36 0.9500 . ?
N13 C37 1.136(10) . ?
C37 C38 1.428(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N14 C39 1.144(10) . ?
C39 C40 1.454(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C42 H42A I7 0.98 2.99 3.771(19) 137.9 2_665 yes
C42 H42B I9 0.98 3.31 4.16(2) 145.8 . yes
C42 H42C I4 0.98 3.34 4.18(2) 144.8 1_545 yes
N6 HN6 N16 0.86(2) 1.86(4) 2.661(14) 154(8) . yes
N12 HN12 N14 0.86(2) 2.03(5) 2.820(9) 151(8) 1_565 yes
C4 H4 I3 0.95 3.18 3.878(6) 131.4 2_675 yes
C9 H9 I20 0.95 3.30 3.993(6) 131.0 1_565 yes
C9 H9 I21 0.95 3.12 3.855(6) 135.6 1_565 yes
C9 H9 N7 0.95 2.69 3.163(8) 111.5 . yes
C10 H10 N14 0.95 2.68 3.567(9) 154.7 2_666 yes
C15 H15 I12 0.95 3.11 3.947(7) 148.3 1_655 yes
C18 H18 N13 0.95 2.70 3.331(10) 124.9 2_665 yes
C27 H27 I7 0.95 3.12 3.807(6) 130.3 2_665 yes
C34 H34 I13 0.95 3.04 3.961(7) 162.5 1_565 yes
C34 H34 I14 0.95 3.14 3.926(7) 140.8 1_565 yes
C36 H36 I17 0.95 2.90 3.771(7) 153.5 . yes
C38 H38A I3 0.98 2.99 3.776(11) 138.3 2_565 yes
C38 H38B I9 0.98 3.12 3.912(12) 139.2 . yes
C38 H38C I7 0.98 3.08 3.971(11) 151.5 2_665 yes
C40 H40A I13 0.98 3.04 3.888(8) 144.9 2_666 yes
C40 H40C I12 0.98 3.27 3.752(8) 112.5 1_655 yes
C40 H40C I15 0.98 3.32 3.967(9) 125.6 2_666 yes
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
Fe1 N1 C1 N4 179.9(4) . . . . ?
Fe1 N1 C1 C2 1.1(7) . . . . ?
Fe1 N1 C7 N5 -178.7(4) . . . . ?
Fe1 N1 C7 C8 1.0(7) . . . . ?
Fe1 N2 C2 C1 1.0(6) . . . . ?
Fe1 N2 C2 C6 -177.4(5) . . . . ?
Fe1 N2 C3 C4 176.5(5) . . . . ?
Fe1 N3 C8 C7 2.1(6) . . . . ?
Fe1 N3 C8 C12 -176.6(5) . . . . ?
Fe1 N3 C9 C10 176.4(5) . . . . ?
Fe1 N7 C19 N11 -176.9(4) . . . . ?
Fe1 N7 C19 C20 3.3(7) . . . . ?
Fe1 N7 C25 N10 176.4(4) . . . . ?
Fe1 N7 C25 C26 -4.2(6) . . . . ?
Fe1 N8 C20 C19 3.7(6) . . . . ?
Fe1 N8 C20 C24 -174.6(5) . . . . ?
Fe1 N8 C21 C22 173.5(5) . . . . ?
Fe1 N9 C26 C25 4.8(6) . . . . ?
Fe1 N9 C26 C30 -177.2(5) . . . . ?
Fe1 N9 C27 C28 177.7(5) . . . . ?
N1 C1 C2 N2 -1.3(7) . . . . ?
N1 C1 C2 C6 177.0(6) . . . . ?
N1 C7 C8 N3 -2.0(7) . . . . ?
N1 C7 C8 C12 176.7(6) . . . . ?
N2 Fe1 N1 C1 -0.5(4) . . . . ?
N2 Fe1 N1 C7 -179.5(5) . . . . ?
N2 Fe1 N7 C19 -88.9(5) . . . . ?
N2 Fe1 N7 C25 95.5(4) . . . . ?
N2 C2 C6 C5 0.8(9) . . . . ?
N2 C3 C4 C5 0.2(10) . . . . ?
N3 Fe1 N1 C1 179.1(5) . . . . ?
N3 Fe1 N1 C7 0.1(4) . . . . ?
N3 Fe1 N7 C19 91.5(5) . . . . ?
N3 Fe1 N7 C25 -84.1(4) . . . . ?
N3 C8 C12 C11 -0.2(9) . . . . ?
N3 C9 C10 C11 -0.3(10) . . . . ?
N4 C1 C2 N2 179.9(5) . . . . ?
N4 C1 C2 C6 -1.8(10) . . . . ?
N4 C13 C14 N6 176.5(6) . . . . ?
N4 C13 C14 C18 -0.4(9) . . . . ?
N5 C7 C8 N3 177.7(5) . . . . ?
N5 C7 C8 C12 -3.6(10) . . . . ?
N5 C13 C14 N6 -2.9(8) . . . . ?
N5 C13 C14 C18 -179.8(6) . . . . ?
N6 C14 C18 C17 0.2(10) . . . . ?
N6 C15 C16 C17 -1.3(11) . . . . ?
N7 C19 C20 N8 -4.4(7) . . . . ?
N7 C19 C20 C24 174.0(6) . . . . ?
N7 C25 C26 N9 -0.7(7) . . . . ?
N7 C25 C26 C30 -178.6(5) . . . . ?
N8 Fe1 N1 C1 -88.7(5) . . . . ?
N8 Fe1 N1 C7 92.3(5) . . . . ?
N8 Fe1 N7 C19 -1.0(4) . . . . ?
N8 Fe1 N7 C25 -176.6(5) . . . . ?
N8 C20 C24 C23 0.3(9) . . . . ?
N8 C21 C22 C23 0.5(10) . . . . ?
N9 Fe1 N1 C1 90.0(5) . . . . ?
N9 Fe1 N1 C7 -89.0(5) . . . . ?
N9 Fe1 N7 C19 -178.9(5) . . . . ?
N9 Fe1 N7 C25 5.5(4) . . . . ?
N9 C26 C30 C29 -1.2(9) . . . . ?
N9 C27 C28 C29 0.0(10) . . . . ?
N10 C25 C26 N9 178.7(5) . . . . ?
N10 C25 C26 C30 0.7(9) . . . . ?
N10 C31 C32 N12 177.9(5) . . . . ?
N10 C31 C32 C36 -2.9(9) . . . . ?
N11 C19 C20 N8 175.9(5) . . . . ?
N11 C19 C20 C24 -5.8(9) . . . . ?
N11 C31 C32 N12 -3.0(8) . . . . ?
N11 C31 C32 C36 176.2(6) . . . . ?
N12 C32 C36 C35 -0.8(10) . . . . ?
N12 C33 C34 C35 -1.7(11) . . . . ?
C1 N1 C7 N5 2.3(8) . . . . ?
C1 N1 C7 C8 -178.0(5) . . . . ?
C1 N4 C13 N5 2.3(9) . . . . ?
C1 N4 C13 C14 -177.0(5) . . . . ?
C1 C2 C6 C5 -177.4(6) . . . . ?
C2 N2 C3 C4 -0.7(9) . . . . ?
C3 N2 C2 C1 178.6(5) . . . . ?
C3 N2 C2 C6 0.2(9) . . . . ?
C3 C4 C5 C6 0.9(10) . . . . ?
C4 C5 C6 C2 -1.3(10) . . . . ?
C7 N1 C1 N4 -1.0(9) . . . . ?
C7 N1 C1 C2 -179.9(5) . . . . ?
C7 N5 C13 N4 -1.3(9) . . . . ?
C7 N5 C13 C14 178.1(5) . . . . ?
C7 C8 C12 C11 -178.8(6) . . . . ?
C8 N3 C9 C10 -0.1(9) . . . . ?
C9 N3 C8 C7 179.0(5) . . . . ?
C9 N3 C8 C12 0.4(9) . . . . ?
C9 C10 C11 C12 0.4(10) . . . . ?
C10 C11 C12 C8 -0.2(10) . . . . ?
C13 N4 C1 N1 -1.1(8) . . . . ?
C13 N4 C1 C2 177.6(6) . . . . ?
C13 N5 C7 N1 -1.2(8) . . . . ?
C13 N5 C7 C8 179.2(5) . . . . ?
C13 C14 C18 C17 177.0(6) . . . . ?
C14 N6 C15 C16 1.8(11) . . . . ?
C15 N6 C14 C13 -178.3(6) . . . . ?
C15 N6 C14 C18 -1.3(10) . . . . ?
C15 C16 C17 C18 0.3(11) . . . . ?
C16 C17 C18 C14 0.3(10) . . . . ?
C19 N7 C25 N10 0.6(8) . . . . ?
C19 N7 C25 C26 -180.0(5) . . . . ?
C19 N11 C31 N10 1.3(9) . . . . ?
C19 N11 C31 C32 -177.7(5) . . . . ?
C19 C20 C24 C23 -177.8(6) . . . . ?
C20 N8 C21 C22 -0.9(8) . . . . ?
C21 N8 C20 C19 178.9(5) . . . . ?
C21 N8 C20 C24 0.5(8) . . . . ?
C21 C22 C23 C24 0.3(10) . . . . ?
C22 C23 C24 C20 -0.7(9) . . . . ?
C25 N7 C19 N11 -1.2(8) . . . . ?
C25 N7 C19 C20 179.0(5) . . . . ?
C25 N10 C31 N11 -1.8(9) . . . . ?
C25 N10 C31 C32 177.2(5) . . . . ?
C25 C26 C30 C29 176.5(6) . . . . ?
C26 N9 C27 C28 -1.3(9) . . . . ?
C27 N9 C26 C25 -176.0(5) . . . . ?
C27 N9 C26 C30 1.9(8) . . . . ?
C27 C28 C29 C30 0.7(10) . . . . ?
C28 C29 C30 C26 -0.2(9) . . . . ?
C31 N10 C25 N7 0.8(8) . . . . ?
C31 N10 C25 C26 -178.5(5) . . . . ?
C31 N11 C19 N7 0.3(8) . . . . ?
C31 N11 C19 C20 -180.0(5) . . . . ?
C31 C32 C36 C35 -179.9(6) . . . . ?
C32 N12 C33 C34 0.8(11) . . . . ?
C33 N12 C32 C31 179.7(6) . . . . ?
C33 N12 C32 C36 0.5(10) . . . . ?
C33 C34 C35 C36 1.4(11) . . . . ?
C34 C35 C36 C32 -0.1(10) . . . . ?
