#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:45:28 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570820.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_1570820
loop_
_publ_author_name
'Rieser, Theresa E.'
'Schädle, Dorothea'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Terminal dysprosium and holmium organoimides.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3562
_journal_page_last               3570
_journal_paper_doi               10.1039/d3sc06584g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C55 H91 B N9 O3 Y'
_chemical_formula_weight         1026.08
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-12-05 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.928(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4785(19)
_cell_length_b                   17.511(3)
_cell_length_c                   14.619(2)
_cell_measurement_reflns_used    8598
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.46
_cell_measurement_theta_min      2.321
_cell_volume                     2825.6(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX3 v2019.11-0'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34654
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        22.520
_diffrn_reflns_theta_max         22.520
_diffrn_reflns_theta_min         1.449
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            farblos
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   0.7447
_exptl_transmission_factor_min   0.5348
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 2238 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.098(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         7276
_refine_ls_number_restraints     1973
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0564P)²+25.2506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2325
_refine_ls_wR_factor_ref         0.2385
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                6237
_reflns_number_total             7276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06584g2.cif
_cod_data_source_block           4-Y-mo_TR180_0m_a
_cod_depositor_comments
'Adding full bibliography for 1570817--1570831.cif.'
_cod_original_cell_volume        2825.5(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1570820
_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   0.761
_shelx_estimated_absorpt_t_max   0.926
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
C1 C 0.3237(12) 0.4871(11) 0.9847(10) 0.025(3) Uani 1 1 d . U . . .
C2 C 0.3792(15) 0.4420(10) 1.0648(13) 0.032(3) Uani 1 1 d . U . . .
H2 H 0.376842 0.450433 1.128514 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4374(16) 0.3833(10) 1.0323(13) 0.032(3) Uani 1 1 d . U . . .
C4 C 0.2416(15) 0.5539(10) 0.9823(12) 0.031(3) Uani 1 1 d . U . . .
C5 C 0.1186(15) 0.5394(11) 0.9120(13) 0.037(4) Uani 1 1 d . U . . .
H5A H 0.128954 0.531403 0.848325 0.055 Uiso 1 1 calc R U . . .
H5B H 0.065936 0.583679 0.910899 0.055 Uiso 1 1 calc R U . . .
H5C H 0.081718 0.493961 0.931424 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3003(17) 0.6272(10) 0.9502(13) 0.033(4) Uani 1 1 d . U . . .
H6A H 0.318755 0.616880 0.889796 0.050 Uiso 1 1 calc R U . . .
H6B H 0.375195 0.640117 0.998877 0.050 Uiso 1 1 calc R U . . .
H6C H 0.243431 0.670005 0.942122 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2233(17) 0.5691(11) 1.0813(13) 0.042(4) Uani 1 1 d . U . . .
H7A H 0.158793 0.606843 1.075760 0.064 Uiso 1 1 calc R U . . .
H7B H 0.298839 0.588588 1.123955 0.064 Uiso 1 1 calc R U . . .
H7C H 0.200765 0.521374 1.107133 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5091(18) 0.3172(12) 1.0887(14) 0.045(5) Uani 1 1 d . U . . .
H8A H 0.461331 0.270198 1.074088 0.067 Uiso 1 1 calc R U . . .
H8B H 0.526881 0.328148 1.156887 0.067 Uiso 1 1 calc R U . . .
H8C H 0.585186 0.310880 1.071378 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1602(16) 0.2997(10) 0.7080(14) 0.034(3) Uani 1 1 d . U . . .
C10 C 0.1891(17) 0.2252(11) 0.7339(15) 0.040(3) Uani 1 1 d . U . . .
H10 H 0.138284 0.181798 0.716153 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3042(17) 0.2262(10) 0.7897(14) 0.039(3) Uani 1 1 d . U . . .
C12 C 0.0362(17) 0.3310(12) 0.6466(15) 0.042(3) Uani 1 1 d . U . . .
C16 C 0.3825(19) 0.1618(11) 0.8433(17) 0.054(5) Uani 1 1 d . U . . .
H16A H 0.348500 0.112626 0.816747 0.082 Uiso 1 1 calc R U . . .
H16B H 0.384520 0.164240 0.910661 0.082 Uiso 1 1 calc R U . . .
H16C H 0.464962 0.166909 0.836973 0.082 Uiso 1 1 calc R U . . .
C17 C 0.6342(13) 0.4758(15) 0.7822(11) 0.038(3) Uani 1 1 d . U . . .
C18 C 0.7127(17) 0.4179(10) 0.7947(13) 0.035(3) Uani 1 1 d . U . . .
H18 H 0.793124 0.419252 0.788907 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6541(16) 0.3569(11) 0.8174(16) 0.038(3) Uani 1 1 d . U . . .
C37 C 0.1850(16) 0.5852(10) 0.6963(13) 0.035(3) Uani 1 1 d . U . . .
H37 H 0.169028 0.532081 0.697686 0.041 Uiso 1 1 calc R U . . .
C38 C 0.0914(19) 0.6363(10) 0.6773(14) 0.036(3) Uani 1 1 d . U . . .
H38 H 0.011171 0.616749 0.661899 0.043 Uiso 1 1 calc R U . . .
C39 C 0.1060(19) 0.7118(10) 0.6792(14) 0.043(3) Uani 1 1 d . U . . .
C40 C 0.228(2) 0.7379(11) 0.6998(15) 0.048(4) Uani 1 1 d . U . . .
H40 H 0.245389 0.791060 0.705448 0.057 Uiso 1 1 calc R U . . .
C41 C 0.322(2) 0.6855(10) 0.7115(13) 0.044(4) Uani 1 1 d . U . . .
H41 H 0.401986 0.703154 0.718504 0.052 Uiso 1 1 calc R U . . .
C42 C 0.042(3) 0.8462(12) 0.6830(19) 0.080(7) Uani 1 1 d . U . . .
H42A H 0.082042 0.865572 0.636474 0.121 Uiso 1 1 calc R U . . .
H42B H 0.095560 0.852923 0.747324 0.121 Uiso 1 1 calc R U . . .
H42C H -0.033468 0.874583 0.676861 0.121 Uiso 1 1 calc R U . . .
C43 C -0.107(2) 0.7413(12) 0.6397(18) 0.067(6) Uani 1 1 d . U . . .
H43A H -0.125878 0.715663 0.577771 0.101 Uiso 1 1 calc R U . . .
H43B H -0.160773 0.785547 0.635695 0.101 Uiso 1 1 calc R U . . .
H43C H -0.120034 0.705624 0.687751 0.101 Uiso 1 1 calc R U . . .
C49 C 0.857(3) 0.7878(19) 1.0323(19) 0.094(6) Uani 1 1 d . U . . .
H49A H 0.830630 0.834305 1.059471 0.113 Uiso 0.49(5) 1 calc R U P A 1
H49B H 0.806871 0.743805 1.040744 0.113 Uiso 0.49(5) 1 calc R U P A 1
H49C H 0.903418 0.828514 1.073679 0.113 Uiso 0.51(5) 1 calc R U P A 2
H49D H 0.774324 0.784936 1.040248 0.113 Uiso 0.51(5) 1 calc R U P A 2
C50 C 0.856(3) 0.7985(19) 0.9311(19) 0.097(6) Uani 1 1 d . U . . .
H50A H 0.876867 0.851686 0.919074 0.117 Uiso 0.49(5) 1 calc R U P A 1
H50B H 0.775157 0.786068 0.887965 0.117 Uiso 0.49(5) 1 calc R U P A 1
H50C H 0.793233 0.766083 0.888434 0.117 Uiso 0.51(5) 1 calc R U P A 2
H50D H 0.840786 0.852553 0.911484 0.117 Uiso 0.51(5) 1 calc R U P A 2
B1 B 0.4567(18) 0.3352(11) 0.8682(15) 0.031(3) Uani 1 1 d . U . . .
H1 H 0.504174 0.292433 0.906130 0.037 Uiso 1 1 calc R U . . .
N1 N 0.4167(12) 0.3895(8) 0.9391(10) 0.028(2) Uani 1 1 d . U . . .
N2 N 0.3468(12) 0.4544(6) 0.9074(9) 0.023(2) Uani 1 1 d . U . . .
N3 N 0.3439(12) 0.3009(8) 0.7997(11) 0.032(3) Uani 1 1 d . U . . .
N4 N 0.2519(13) 0.3450(8) 0.7464(11) 0.029(3) Uani 1 1 d . U . . .
N5 N 0.5417(13) 0.3787(8) 0.8210(11) 0.030(3) Uani 1 1 d . U . . .
N6 N 0.5299(12) 0.4556(7) 0.7983(11) 0.037(3) Uani 1 1 d . U . . .
N8 N 0.3005(14) 0.6104(8) 0.7131(11) 0.036(3) Uani 1 1 d . U . . .
N9 N 0.0146(18) 0.7658(9) 0.6655(13) 0.059(4) Uani 1 1 d . U . . .
Y1 Y 0.31491(13) 0.47711(11) 0.72918(11) 0.0271(4) Uani 1 1 d . . . . .
O1 O 1.021(2) 0.7266(15) 1.0009(16) 0.096(5) Uani 1 1 d . U . . .
N7 N 0.372(3) 0.4484(18) 0.597(2) 0.035(4) Uani 0.453(12) 1 d . U P B 1
C13 C 0.031(3) 0.410(2) 0.657(3) 0.040(6) Uani 0.532(14) 1 d . U P C 1
H13A H 0.087726 0.434440 0.626915 0.059 Uiso 0.532(14) 1 calc R U P C 1
H13B H 0.051808 0.422975 0.724342 0.059 Uiso 0.532(14) 1 calc R U P C 1
H13C H -0.051751 0.427623 0.625613 0.059 Uiso 0.532(14) 1 calc R U P C 1
C14 C -0.062(3) 0.285(2) 0.687(3) 0.040(6) Uani 0.532(14) 1 d . U P C 1
H14A H -0.142060 0.289704 0.641899 0.061 Uiso 0.532(14) 1 calc R U P C 1
H14B H -0.063216 0.306582 0.748507 0.061 Uiso 0.532(14) 1 calc R U P C 1
H14C H -0.038644 0.231051 0.695024 0.061 Uiso 0.532(14) 1 calc R U P C 1
C15 C 0.030(3) 0.303(3) 0.548(3) 0.051(7) Uani 0.532(14) 1 d . U P C 1
H15A H 0.033804 0.246766 0.548849 0.076 Uiso 0.532(14) 1 calc R U P C 1
H15B H 0.097814 0.323485 0.527953 0.076 Uiso 0.532(14) 1 calc R U P C 1
H15C H -0.046694 0.319257 0.504116 0.076 Uiso 0.532(14) 1 calc R U P C 1
C20 C 0.654(3) 0.553(2) 0.728(3) 0.045(4) Uani 0.532(14) 1 d . U P C 1
C21 C 0.571(3) 0.560(2) 0.633(3) 0.050(8) Uani 0.532(14) 1 d . U P C 1
H21A H 0.582340 0.610567 0.607201 0.074 Uiso 0.532(14) 1 calc R U P C 1
H21B H 0.487631 0.555501 0.636989 0.074 Uiso 0.532(14) 1 calc R U P C 1
H21C H 0.587990 0.520305 0.591796 0.074 Uiso 0.532(14) 1 calc R U P C 1
C22 C 0.784(3) 0.555(2) 0.725(3) 0.046(6) Uani 0.532(14) 1 d . U P C 1
H22A H 0.794557 0.520911 0.675134 0.069 Uiso 0.532(14) 1 calc R U P C 1
H22B H 0.836049 0.538487 0.786834 0.069 Uiso 0.532(14) 1 calc R U P C 1
H22C H 0.804755 0.607336 0.712087 0.069 Uiso 0.532(14) 1 calc R U P C 1
C23 C 0.619(4) 0.612(2) 0.792(3) 0.044(6) Uani 0.532(14) 1 d . U P C 1
H23A H 0.666186 0.659112 0.791589 0.067 Uiso 0.532(14) 1 calc R U P C 1
H23B H 0.636084 0.592618 0.856683 0.067 Uiso 0.532(14) 1 calc R U P C 1
H23C H 0.532451 0.624052 0.767692 0.067 Uiso 0.532(14) 1 calc R U P C 1
C24 C 0.682(4) 0.271(2) 0.820(4) 0.044(8) Uani 0.532(14) 1 d . U P C 1
H24A H 0.656192 0.250346 0.755224 0.066 Uiso 0.532(14) 1 calc R U P C 1
H24B H 0.637268 0.245023 0.859495 0.066 Uiso 0.532(14) 1 calc R U P C 1
H24C H 0.768729 0.262811 0.846862 0.066 Uiso 0.532(14) 1 calc R U P C 1
C25 C 0.325(4) 0.4340(19) 0.4885(14) 0.033(3) Uani 0.453(12) 1 d G U P B 1
C26 C 0.266(3) 0.4694(14) 0.4032(19) 0.036(3) Uani 0.453(12) 1 d DG U P B 1
C27 C 0.279(3) 0.4406(15) 0.3178(14) 0.032(4) Uani 0.453(12) 1 d G U P B 1
H27 H 0.238440 0.464747 0.259469 0.038 Uiso 0.453(12) 1 calc R U P B 1
C28 C 0.350(3) 0.3763(15) 0.3177(14) 0.032(4) Uani 0.453(12) 1 d G U P B 1
H28 H 0.358202 0.356618 0.259395 0.038 Uiso 0.453(12) 1 calc R U P B 1
C29 C 0.408(3) 0.3410(14) 0.4031(19) 0.032(4) Uani 0.453(12) 1 d G U P B 1
H29 H 0.456884 0.297053 0.403052 0.039 Uiso 0.453(12) 1 calc R U P B 1
C30 C 0.396(3) 0.3698(19) 0.4885(14) 0.033(3) Uani 0.453(12) 1 d G U P B 1
C31 C 0.229(3) 0.5570(18) 0.387(2) 0.044(4) Uani 0.453(12) 1 d D U P B 1
H31 H 0.290832 0.596864 0.385125 0.053 Uiso 0.453(12) 1 calc R U P B 1
C32 C 0.098(3) 0.560(3) 0.316(3) 0.054(8) Uani 0.453(12) 1 d D U P B 1
H32C H 0.093842 0.600049 0.269254 0.081 Uiso 0.453(12) 1 calc R U P B 1
H32D H 0.038597 0.570390 0.352123 0.081 Uiso 0.453(12) 1 calc R U P B 1
H32E H 0.079018 0.510392 0.284101 0.081 Uiso 0.453(12) 1 calc R U P B 1
C33 C 0.196(4) 0.540(2) 0.480(3) 0.041(5) Uani 0.453(12) 1 d D U P B 1
H33A H 0.194460 0.587519 0.514255 0.061 Uiso 0.453(12) 1 calc R U P B 1
H33B H 0.256588 0.505261 0.518980 0.061 Uiso 0.453(12) 1 calc R U P B 1
H33C H 0.116115 0.515641 0.464630 0.061 Uiso 0.453(12) 1 calc R U P B 1
C34 C 0.465(4) 0.328(2) 0.583(3) 0.033(4) Uani 0.453(12) 1 d . U P B 1
H34 H 0.464433 0.360856 0.638526 0.040 Uiso 0.453(12) 1 calc R U P B 1
C35 C 0.387(5) 0.249(3) 0.586(5) 0.041(8) Uani 0.453(12) 1 d . U P B 1
H35A H 0.372034 0.221733 0.525559 0.061 Uiso 0.453(12) 1 calc R U P B 1
H35B H 0.309428 0.261666 0.598449 0.061 Uiso 0.453(12) 1 calc R U P B 1
H35C H 0.433587 0.215633 0.637670 0.061 Uiso 0.453(12) 1 calc R U P B 1
C36 C 0.598(4) 0.311(3) 0.582(3) 0.042(7) Uani 0.453(12) 1 d . U P B 1
H36A H 0.600602 0.264057 0.546943 0.063 Uiso 0.453(12) 1 calc R U P B 1
H36B H 0.648697 0.306205 0.647398 0.063 Uiso 0.453(12) 1 calc R U P B 1
H36C H 0.627730 0.353819 0.550789 0.063 Uiso 0.453(12) 1 calc R U P B 1
C48 C 0.986(7) 0.773(5) 1.072(4) 0.093(6) Uani 0.49(5) 1 d . U P A 1
H48C H 1.000406 0.745065 1.133272 0.112 Uiso 0.49(5) 1 calc R U P A 1
H48D H 1.031875 0.821536 1.083720 0.112 Uiso 0.49(5) 1 calc R U P A 1
C51 C 0.956(8) 0.740(5) 0.917(5) 0.097(6) Uani 0.49(5) 1 d . U P A 1
H51C H 0.918064 0.692772 0.885735 0.116 Uiso 0.49(5) 1 calc R U P A 1
H51D H 1.004756 0.763376 0.877872 0.116 Uiso 0.49(5) 1 calc R U P A 1
N7A N 0.303(3) 0.4577(15) 0.5762(19) 0.037(4) Uani 0.547(12) 1 d . U P B 2
C13A C 0.058(4) 0.400(3) 0.565(3) 0.047(7) Uani 0.468(14) 1 d . U P C 2
H13D H 0.102158 0.376975 0.522819 0.071 Uiso 0.468(14) 1 calc R U P C 2
H13E H 0.105482 0.442873 0.599345 0.071 Uiso 0.468(14) 1 calc R U P C 2
H13F H -0.020511 0.418776 0.526358 0.071 Uiso 0.468(14) 1 calc R U P C 2
C14A C -0.043(4) 0.277(3) 0.585(3) 0.050(8) Uani 0.468(14) 1 d . U P C 2
H14D H -0.060348 0.295149 0.518969 0.074 Uiso 0.468(14) 1 calc R U P C 2
H14E H -0.118886 0.273462 0.603080 0.074 Uiso 0.468(14) 1 calc R U P C 2
H14F H -0.003777 0.227315 0.590805 0.074 Uiso 0.468(14) 1 calc R U P C 2
C15A C -0.020(4) 0.394(3) 0.699(4) 0.051(7) Uani 0.468(14) 1 d . U P C 2
H15D H -0.100719 0.408665 0.658944 0.076 Uiso 0.468(14) 1 calc R U P C 2
H15E H 0.032332 0.439467 0.710648 0.076 Uiso 0.468(14) 1 calc R U P C 2
H15F H -0.027484 0.374246 0.759735 0.076 Uiso 0.468(14) 1 calc R U P C 2
C20A C 0.662(4) 0.569(3) 0.783(4) 0.041(4) Uani 0.468(14) 1 d . U P C 2
C21A C 0.616(4) 0.598(3) 0.689(3) 0.048(7) Uani 0.468(14) 1 d . U P C 2
H21D H 0.628659 0.653071 0.688620 0.072 Uiso 0.468(14) 1 calc R U P C 2
H21E H 0.528569 0.586951 0.666504 0.072 Uiso 0.468(14) 1 calc R U P C 2
H21F H 0.657401 0.572897 0.646953 0.072 Uiso 0.468(14) 1 calc R U P C 2
C22A C 0.798(3) 0.577(2) 0.820(3) 0.041(7) Uani 0.468(14) 1 d . U P C 2
H22D H 0.836329 0.555787 0.773489 0.061 Uiso 0.468(14) 1 calc R U P C 2
H22E H 0.826015 0.547960 0.880058 0.061 Uiso 0.468(14) 1 calc R U P C 2
H22F H 0.820081 0.630462 0.831896 0.061 Uiso 0.468(14) 1 calc R U P C 2
C23A C 0.605(4) 0.616(2) 0.849(4) 0.041(7) Uani 0.468(14) 1 d . U P C 2
H23D H 0.623944 0.670301 0.844973 0.061 Uiso 0.468(14) 1 calc R U P C 2
H23E H 0.638700 0.598612 0.915132 0.061 Uiso 0.468(14) 1 calc R U P C 2
H23F H 0.517226 0.608842 0.830462 0.061 Uiso 0.468(14) 1 calc R U P C 2
C24A C 0.719(4) 0.280(2) 0.876(4) 0.040(8) Uani 0.468(14) 1 d . U P C 2
H24D H 0.736607 0.242918 0.831700 0.060 Uiso 0.468(14) 1 calc R U P C 2
H24E H 0.663259 0.256504 0.908913 0.060 Uiso 0.468(14) 1 calc R U P C 2
H24F H 0.793974 0.294380 0.923486 0.060 Uiso 0.468(14) 1 calc R U P C 2
C25A C 0.333(3) 0.4303(17) 0.4996(10) 0.033(3) Uani 0.547(12) 1 d G U P B 2
C26A C 0.253(2) 0.4766(13) 0.4349(14) 0.038(3) Uani 0.547(12) 1 d G U P B 2
C27A C 0.229(2) 0.4630(12) 0.3379(13) 0.037(4) Uani 0.547(12) 1 d G U P B 2
H27A H 0.173920 0.494630 0.293672 0.045 Uiso 0.547(12) 1 calc R U P B 2
C28A C 0.287(2) 0.4030(13) 0.3055(10) 0.037(4) Uani 0.547(12) 1 d G U P B 2
H28A H 0.270646 0.393707 0.239187 0.044 Uiso 0.547(12) 1 calc R U P B 2
C29A C 0.368(2) 0.3567(12) 0.3702(15) 0.034(4) Uani 0.547(12) 1 d G U P B 2
H29A H 0.406799 0.315711 0.348057 0.041 Uiso 0.547(12) 1 calc R U P B 2
C30A C 0.391(3) 0.3703(16) 0.4672(14) 0.034(3) Uani 0.547(12) 1 d G U P B 2
C31A C 0.193(3) 0.5402(17) 0.416(3) 0.040(4) Uani 0.547(12) 1 d D U P B 2
H31A H 0.187001 0.545485 0.347013 0.047 Uiso 0.547(12) 1 calc R U P B 2
C32A C 0.066(3) 0.563(2) 0.416(3) 0.045(6) Uani 0.547(12) 1 d D U P B 2
H32A H 0.010993 0.520038 0.392354 0.067 Uiso 0.547(12) 1 calc R U P B 2
H32B H 0.040940 0.607165 0.374698 0.067 Uiso 0.547(12) 1 calc R U P B 2
H32F H 0.064694 0.575487 0.480924 0.067 Uiso 0.547(12) 1 calc R U P B 2
C33A C 0.274(3) 0.6122(15) 0.457(2) 0.034(6) Uani 0.547(12) 1 d D U P B 2
H33D H 0.340255 0.596745 0.512094 0.051 Uiso 0.547(12) 1 calc R U P B 2
H33E H 0.224393 0.651014 0.476853 0.051 Uiso 0.547(12) 1 calc R U P B 2
H33F H 0.307806 0.633337 0.407825 0.051 Uiso 0.547(12) 1 calc R U P B 2
C34A C 0.484(3) 0.3212(19) 0.536(3) 0.035(4) Uani 0.547(12) 1 d . U P B 2
H34A H 0.527930 0.354646 0.589352 0.042 Uiso 0.547(12) 1 calc R U P B 2
C35A C 0.423(4) 0.258(3) 0.577(4) 0.037(7) Uani 0.547(12) 1 d . U P B 2
H35D H 0.354138 0.279309 0.596651 0.056 Uiso 0.547(12) 1 calc R U P B 2
H35E H 0.481326 0.236093 0.633117 0.056 Uiso 0.547(12) 1 calc R U P B 2
H35F H 0.393927 0.218155 0.529621 0.056 Uiso 0.547(12) 1 calc R U P B 2
C36A C 0.582(3) 0.286(2) 0.488(3) 0.050(7) Uani 0.547(12) 1 d . U P B 2
H36D H 0.619456 0.326805 0.460779 0.074 Uiso 0.547(12) 1 calc R U P B 2
H36E H 0.542410 0.249532 0.438451 0.074 Uiso 0.547(12) 1 calc R U P B 2
H36F H 0.644639 0.259113 0.537255 0.074 Uiso 0.547(12) 1 calc R U P B 2
C48A C 0.915(7) 0.720(5) 1.048(4) 0.093(6) Uani 0.51(5) 1 d . U P A 2
H48A H 0.859034 0.677837 1.019286 0.112 Uiso 0.51(5) 1 calc R U P A 2
H48B H 0.946030 0.710107 1.117551 0.112 Uiso 0.51(5) 1 calc R U P A 2
C51A C 0.977(7) 0.775(5) 0.931(5) 0.098(6) Uani 0.51(5) 1 d . U P A 2
H51A H 0.974651 0.749809 0.869208 0.117 Uiso 0.51(5) 1 calc R U P A 2
H51B H 1.030891 0.819927 0.937679 0.117 Uiso 0.51(5) 1 calc R U P A 2
O1_1 O 0.732(3) 0.4502(17) 1.073(3) 0.070(6) Uani 0.475(19) 1 d D U P D 2
C1_1 C 0.826(4) 0.400(2) 1.068(4) 0.072(6) Uani 0.475(19) 1 d D U P D 2
H1A_1 H 0.828647 0.354442 1.109028 0.086 Uiso 0.475(19) 1 calc R U P D 2
H1B_1 H 0.815914 0.382303 1.001623 0.086 Uiso 0.475(19) 1 calc R U P D 2
C2_1 C 0.932(3) 0.444(2) 1.100(4) 0.071(6) Uani 0.475(19) 1 d D U P D 2
H2A_1 H 0.994256 0.415469 1.148589 0.086 Uiso 0.475(19) 1 calc R U P D 2
H2B_1 H 0.965750 0.456961 1.046684 0.086 Uiso 0.475(19) 1 calc R U P D 2
C3_1 C 0.898(3) 0.510(2) 1.140(3) 0.069(6) Uani 0.475(19) 1 d D U P D 2
H3A_1 H 0.954527 0.552825 1.138633 0.083 Uiso 0.475(19) 1 calc R U P D 2
H3B_1 H 0.897267 0.501422 1.206736 0.083 Uiso 0.475(19) 1 calc R U P D 2
C4_1 C 0.780(3) 0.5276(19) 1.083(4) 0.067(5) Uani 0.475(19) 1 d D U P D 2
H4A_1 H 0.781422 0.549741 1.020662 0.080 Uiso 0.475(19) 1 calc R U P D 2
H4B_1 H 0.736116 0.561965 1.115298 0.080 Uiso 0.475(19) 1 calc R U P D 2
O1_2 O 0.756(2) 0.5737(15) 1.035(2) 0.067(6) Uani 0.525(19) 1 d D U P D 1
C1_2 C 0.688(3) 0.5054(19) 1.032(4) 0.067(6) Uani 0.525(19) 1 d D U P D 1
H1A_2 H 0.633059 0.509387 1.073691 0.081 Uiso 0.525(19) 1 calc R U P D 1
H1B_2 H 0.640666 0.492829 0.966863 0.081 Uiso 0.525(19) 1 calc R U P D 1
C2_2 C 0.781(3) 0.4505(19) 1.068(4) 0.068(5) Uani 0.525(19) 1 d D U P D 1
H2A_2 H 0.782969 0.436451 1.134158 0.082 Uiso 0.525(19) 1 calc R U P D 1
H2B_2 H 0.764477 0.403800 1.028433 0.082 Uiso 0.525(19) 1 calc R U P D 1
C3_2 C 0.892(3) 0.483(2) 1.065(3) 0.069(5) Uani 0.525(19) 1 d D U P D 1
H3A_2 H 0.957540 0.464130 1.119655 0.082 Uiso 0.525(19) 1 calc R U P D 1
H3B_2 H 0.910775 0.468584 1.005751 0.082 Uiso 0.525(19) 1 calc R U P D 1
C4_2 C 0.883(3) 0.562(2) 1.071(3) 0.071(6) Uani 0.525(19) 1 d D U P D 1
H4A_2 H 0.928175 0.587710 1.030687 0.085 Uiso 0.525(19) 1 calc R U P D 1
H4B_2 H 0.913552 0.580228 1.137057 0.085 Uiso 0.525(19) 1 calc R U P D 1
O1_3 O -0.367(3) 0.4654(19) 0.316(2) 0.185(9) Uani 1 1 d D U . E 1
C1_3 C -0.239(3) 0.468(3) 0.338(3) 0.186(10) Uani 1 1 d D U . E 1
H1A_3 H -0.203061 0.417044 0.336956 0.223 Uiso 1 1 calc R U . E 1
H1B_3 H -0.211147 0.502799 0.294446 0.223 Uiso 1 1 calc R U . E 1
C2_3 C -0.213(3) 0.498(3) 0.430(3) 0.194(10) Uani 1 1 d D U . E 1
H2A_3 H -0.192054 0.455721 0.476620 0.232 Uiso 1 1 calc R U . E 1
H2B_3 H -0.142739 0.532656 0.441203 0.232 Uiso 1 1 calc R U . E 1
C3_3 C -0.310(4) 0.537(3) 0.444(3) 0.191(10) Uani 1 1 d D U . E 1
H3A_3 H -0.291273 0.592553 0.451408 0.230 Uiso 1 1 calc R U . E 1
H3B_3 H -0.328155 0.519246 0.503228 0.230 Uiso 1 1 calc R U . E 1
C4_3 C -0.411(3) 0.525(3) 0.366(3) 0.181(10) Uani 1 1 d D U . E 1
H4A_3 H -0.431824 0.571912 0.326734 0.217 Uiso 1 1 calc R U . E 1
H4B_3 H -0.482194 0.508357 0.386319 0.217 Uiso 1 1 calc R U . E 1
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N2 C1 C2 108.0(15) . . ?
N2 C1 C4 125.2(14) . . ?
C2 C1 C4 126.4(14) . . ?
C3 C2 C1 106.3(16) . . ?
N1 C3 C2 109.1(15) . . ?
N1 C3 C8 122.5(16) . . ?
C2 C3 C8 128.3(17) . . ?
C1 C4 C5 110.3(14) . . ?
C1 C4 C7 111.1(14) . . ?
C5 C4 C7 108.8(14) . . ?
C1 C4 C6 108.9(14) . . ?
C5 C4 C6 109.1(15) . . ?
C7 C4 C6 108.5(14) . . ?
N4 C9 C10 110.6(17) . . ?
N4 C9 C12 122.0(16) . . ?
C10 C9 C12 127.4(17) . . ?
C11 C10 C9 106.1(17) . . ?
C10 C11 N3 108.4(16) . . ?
C10 C11 C16 130.2(17) . . ?
N3 C11 C16 121.2(17) . . ?
C13 C12 C15 116(3) . . ?
C13 C12 C9 111(2) . . ?
C14A C12 C9 117(2) . . ?
C15 C12 C9 103(2) . . ?
C14A C12 C15A 119(3) . . ?
C9 C12 C15A 113(2) . . ?
C13 C12 C14 113(2) . . ?
C15 C12 C14 109(2) . . ?
C9 C12 C14 103.2(19) . . ?
C14A C12 C13A 102(3) . . ?
C9 C12 C13A 110.7(19) . . ?
C15A C12 C13A 90(3) . . ?
N6 C17 C18 112(2) . . ?
N6 C17 C20 124(2) . . ?
C18 C17 C20 121(2) . . ?
N6 C17 C20A 116(2) . . ?
C18 C17 C20A 129(2) . . ?
C17 C18 C19 105.8(18) . . ?
C18 C19 N5 109.2(17) . . ?
C18 C19 C24 132(2) . . ?
N5 C19 C24 118(2) . . ?
C18 C19 C24A 126(2) . . ?
N5 C19 C24A 120(2) . . ?
N8 C37 C38 120.0(17) . . ?
N8 C37 Y1 72.2(9) . . ?
C38 C37 Y1 167.8(15) . . ?
C39 C38 C37 124(2) . . ?
C38 C39 N9 126(2) . . ?
C38 C39 C40 115.7(19) . . ?
N9 C39 C40 118.2(17) . . ?
C41 C40 C39 119.8(18) . . ?
N8 C41 C40 121(2) . . ?
C48A C49 C50 99(3) . . ?
C48 C49 C50 99(3) . . ?
C51A C50 C49 103(3) . . ?
C49 C50 C51 104(3) . . ?
N3 B1 N5 115.3(15) . . ?
N3 B1 N1 108.9(14) . . ?
N5 B1 N1 109.4(14) . . ?
C3 N1 N2 109.5(13) . . ?
C3 N1 B1 129.0(15) . . ?
N2 N1 B1 121.5(14) . . ?
C1 N2 N1 107.1(12) . . ?
C1 N2 Y1 140.9(10) . . ?
N1 N2 Y1 111.9(9) . . ?
N4 N3 C11 107.2(14) . . ?
N4 N3 B1 122.3(14) . . ?
C11 N3 B1 129.7(15) . . ?
C9 N4 N3 107.7(14) . . ?
C9 N4 Y1 138.5(13) . . ?
N3 N4 Y1 112.8(10) . . ?
C19 N5 N6 107.2(14) . . ?
C19 N5 B1 127.0(16) . . ?
N6 N5 B1 123.7(13) . . ?
C17 N6 N5 105.5(15) . . ?
C17 N6 Y1 138.3(12) . . ?
N5 N6 Y1 105.8(9) . . ?
C41 N8 C37 119.4(16) . . ?
C41 N8 Y1 166.0(14) . . ?
C37 N8 Y1 74.5(10) . . ?
C39 N9 C43 119.1(17) . . ?
C39 N9 C42 121(2) . . ?
C43 N9 C42 119.5(19) . . ?
N7A Y1 N8 93.9(8) . . ?
N7 Y1 N8 99.5(9) . . ?
N7A Y1 C37 93.3(9) . . ?
N7 Y1 C37 108.6(10) . . ?
N8 Y1 C37 33.3(6) . . ?
N7A Y1 N6 99.7(9) . . ?
N7 Y1 N6 79.6(11) . . ?
N8 Y1 N6 103.4(5) . . ?
C37 Y1 N6 135.9(5) . . ?
N7A Y1 N4 91.2(8) . . ?
N7 Y1 N4 92.3(9) . . ?
N8 Y1 N4 158.7(5) . . ?
C37 Y1 N4 125.8(6) . . ?
N6 Y1 N4 96.1(5) . . ?
N7A Y1 N2 161.7(7) . . ?
N7 Y1 N2 147.2(10) . . ?
N8 Y1 N2 104.1(5) . . ?
C37 Y1 N2 103.7(5) . . ?
N6 Y1 N2 72.9(5) . . ?
N4 Y1 N2 73.3(4) . . ?
C51 O1 C48 112(4) . . ?
C51A O1 C48A 102(4) . . ?
C25 N7 Y1 144(3) . . ?
C21 C20 C22 112(4) . . ?
C21 C20 C23 108(4) . . ?
C22 C20 C23 115(4) . . ?
C21 C20 C17 114(3) . . ?
C22 C20 C17 108(3) . . ?
C23 C20 C17 100(3) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 N7 143(2) . . ?
C30 C25 N7 95(2) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 C31 127(2) . . ?
C27 C26 C31 108(2) . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 C34 118(2) . . ?
C25 C30 C34 122(2) . . ?
C33 C31 C32 99(3) . . ?
C33 C31 C26 79(2) . . ?
C32 C31 C26 107(3) . . ?
C36 C34 C30 110(3) . . ?
C36 C34 C35 112(4) . . ?
C30 C34 C35 106(4) . . ?
C49 C48 O1 105(5) . . ?
O1 C51 C50 105(5) . . ?
C25A N7A Y1 158(2) . . ?
C21A C20A C22A 113(4) . . ?
C21A C20A C23A 108(4) . . ?
C22A C20A C23A 107(4) . . ?
C21A C20A C17 108(4) . . ?
C22A C20A C17 105(3) . . ?
C23A C20A C17 114(3) . . ?
N7A C25A C26A 95(2) . . ?
N7A C25A C30A 144(2) . . ?
C26A C25A C30A 120.0 . . ?
C31A C26A C25A 149(2) . . ?
C31A C26A C27A 89(2) . . ?
C25A C26A C27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A C31A 161.9(14) . . ?
C26A C27A C31A 43.3(14) . . ?
C29A C28A C27A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A C34A 119(2) . . ?
C25A C30A C34A 121(2) . . ?
C26A C31A C32A 133(3) . . ?
C26A C31A C33A 112(3) . . ?
C32A C31A C33A 105(3) . . ?
C26A C31A C27A 47.3(13) . . ?
C32A C31A C27A 124(2) . . ?
C33A C31A C27A 126(2) . . ?
C30A C34A C35A 111(3) . . ?
C30A C34A C36A 113(3) . . ?
C35A C34A C36A 110(3) . . ?
C49 C48A O1 105(5) . . ?
O1 C51A C50 110(5) . . ?
C1_1 O1_1 C4_1 108(3) . . ?
C2_1 C1_1 O1_1 104(2) . . ?
C3_1 C2_1 C1_1 106(2) . . ?
C2_1 C3_1 C4_1 105(3) . . ?
C3_1 C4_1 O1_1 98(2) . . ?
C4_2 O1_2 C1_2 113(2) . . ?
C2_2 C1_2 O1_2 102(2) . . ?
C3_2 C2_2 C1_2 108(2) . . ?
C4_2 C3_2 C2_2 109(2) . . ?
C3_2 C4_2 O1_2 102(2) . . ?
C1_3 O1_3 C4_3 110(3) . . ?
C2_3 C1_3 O1_3 99(2) . . ?
C3_3 C2_3 C1_3 112(2) . . ?
C2_3 C3_3 C4_3 109(2) . . ?
C3_3 C4_3 O1_3 102(2) . . ?
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
C1 N2 1.356(19) . ?
C1 C2 1.41(2) . ?
C1 C4 1.50(2) . ?
C2 C3 1.38(2) . ?
C3 N1 1.32(2) . ?
C3 C8 1.52(3) . ?
C4 C5 1.52(2) . ?
C4 C7 1.54(2) . ?
C4 C6 1.58(2) . ?
C9 N4 1.32(2) . ?
C9 C10 1.37(3) . ?
C9 C12 1.56(3) . ?
C10 C11 1.35(3) . ?
C11 N3 1.38(2) . ?
C11 C16 1.52(3) . ?
C12 C13 1.39(4) . ?
C12 C14A 1.44(4) . ?
C12 C15 1.50(4) . ?
C12 C15A 1.58(5) . ?
C12 C14 1.62(4) . ?
C12 C13A 1.77(5) . ?
C17 N6 1.33(2) . ?
C17 C18 1.34(3) . ?
C17 C20 1.61(5) . ?
C17 C20A 1.67(6) . ?
C18 C19 1.35(3) . ?
C19 N5 1.36(2) . ?
C19 C24 1.53(4) . ?
C19 C24A 1.66(5) . ?
C37 N8 1.35(2) . ?
C37 C38 1.37(3) . ?
C37 Y1 2.376(18) . ?
C38 C39 1.33(3) . ?
C39 N9 1.39(3) . ?
C39 C40 1.43(3) . ?
C40 C41 1.39(3) . ?
C41 N8 1.34(2) . ?
C42 N9 1.45(3) . ?
C43 N9 1.41(3) . ?
C49 C48A 1.35(6) . ?
C49 C48 1.45(7) . ?
C49 C50 1.49(4) . ?
C50 C51A 1.46(7) . ?
C50 C51 1.59(7) . ?
B1 N3 1.53(2) . ?
B1 N5 1.54(2) . ?
B1 N1 1.56(2) . ?
N1 N2 1.394(18) . ?
N2 Y1 2.561(13) . ?
N3 N4 1.37(2) . ?
N4 Y1 2.457(14) . ?
N5 N6 1.385(19) . ?
N6 Y1 2.425(14) . ?
N8 Y1 2.347(14) . ?
Y1 N7A 2.23(3) . ?
Y1 N7 2.26(3) . ?
O1 C51 1.27(7) . ?
O1 C51A 1.32(7) . ?
O1 C48 1.47(6) . ?
O1 C48A 1.57(7) . ?
N7 C25 1.55(4) . ?
C20 C21 1.45(6) . ?
C20 C22 1.50(5) . ?
C20 C23 1.53(6) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 C31 1.59(3) . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C34 1.57(4) . ?
C31 C33 1.53(3) . ?
C31 C32 1.58(3) . ?
C34 C36 1.56(6) . ?
C34 C35 1.66(6) . ?
N7A C25A 1.35(3) . ?
C20A C21A 1.42(7) . ?
C20A C22A 1.51(6) . ?
C20A C23A 1.54(7) . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A C31A 1.30(4) . ?
C26A C27A 1.3900 . ?
C27A C28A 1.3900 . ?
C27A C31A 1.89(4) . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C30A C34A 1.51(4) . ?
C31A C32A 1.50(3) . ?
C31A C33A 1.58(3) . ?
C34A C35A 1.52(5) . ?
C34A C36A 1.60(5) . ?
O1_1 C1_1 1.42(3) . ?
O1_1 C4_1 1.46(3) . ?
C1_1 C2_1 1.41(3) . ?
C2_1 C3_1 1.41(3) . ?
C3_1 C4_1 1.41(3) . ?
O1_2 C4_2 1.42(3) . ?
O1_2 C1_2 1.42(3) . ?
C1_2 C2_2 1.42(3) . ?
C2_2 C3_2 1.41(3) . ?
C3_2 C4_2 1.39(3) . ?
O1_3 C1_3 1.42(3) . ?
O1_3 C4_3 1.45(3) . ?
C1_3 C2_3 1.40(2) . ?
C2_3 C3_3 1.37(2) . ?
C3_3 C4_3 1.40(3) . ?
