#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:48:43 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/97/7249770.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_7249770
loop_
_publ_author_name
'Lee, Young Hoon'
'Atoini, Youssef'
'Kusumoto, Sotaro'
'Hayami, Shinya'
'Kim, Yang'
'Harrowfield, Jack'
'Thuéry, Pierre'
_publ_section_title
;
 Mixed-ligand uranyl ion complexes with two flexible, pyridinium-based
 dicarboxylate zwitterions and simple anionic dicarboxylates
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1034
_journal_page_last               1043
_journal_paper_doi               10.1039/D4CE01270D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C36 H32 N4 O18 U2'
_chemical_formula_weight         1284.71
_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_update_record
;
2024-12-09 deposited with the CCDC.	2025-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                99.2243(17)
_cell_angle_beta                 100.6840(18)
_cell_angle_gamma                108.6144(16)
_cell_formula_units_Z            1
_cell_length_a                   8.3083(3)
_cell_length_b                   9.7524(3)
_cell_length_c                   13.3763(5)
_cell_measurement_reflns_used    9559
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5862
_cell_measurement_theta_min      2.4453
_cell_volume                     980.89(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.1.2 Release'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61474
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms 70 W'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    8.329
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.039
_refine_diff_density_max         2.782
_refine_diff_density_min         -0.713
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0223
_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)+(0.0368P)²+1.7099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                3591
_reflns_number_total             3717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01270d1.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249764--7249770.cif.
;
_cod_database_code               7249770
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U U1 0.41296(2) 0.53991(2) 0.22123(2) 0.01914(6) Uani d . . . 1 . .
O O1 0.3918(4) 0.6781(3) 0.3164(2) 0.0234(6) Uani d . . . 1 . .
O O2 0.4345(4) 0.4032(3) 0.1248(2) 0.0276(6) Uani d . . . 1 . .
O O3 0.3037(4) 0.6556(3) 0.0854(2) 0.0235(6) Uani d . . . 1 . .
O O4 0.5884(4) 0.7441(3) 0.1558(2) 0.0235(6) Uani d . . . 1 . .
O O5 0.7315(4) 0.6140(3) 0.3010(2) 0.0236(6) Uani d . . . 1 . .
O O6 0.5530(4) 0.4592(3) 0.3679(2) 0.0250(6) Uani d . . D 1 . .
O O7 0.2186(4) 0.3346(3) 0.2758(2) 0.0306(7) Uani d . . . 1 . .
O O8 0.0786(4) 0.4299(3) 0.1672(2) 0.0261(6) Uani d . . . 1 . .
O O9 0.3657(6) 0.1788(6) 0.4260(4) 0.0715(14) Uani d . . D 1 . .
H H9A 0.418(10) 0.261(5) 0.410(6) 0.107000 Uiso d U . D 1 . .
H H9B 0.289(3) 0.125(6) 0.371(3) 0.107000 Uiso d U . D 1 . .
N N1 -0.2261(5) 0.0673(4) 0.3316(3) 0.0277(7) Uani d . . . 1 . .
N N2 0.1226(8) 0.9120(7) 0.2412(4) 0.0688(16) Uani d . . . 1 . .
C C1 0.4546(5) 0.7515(4) 0.0965(3) 0.0212(7) Uani d . . . 1 . .
C C2 0.4767(5) 0.8773(4) 0.0439(3) 0.0202(7) Uani d . . . 1 . .
C C3 0.6400(5) 0.9527(4) 0.0287(3) 0.0226(8) Uani d . . . 1 . .
H H3 0.735696 0.921045 0.048664 0.027000 Uiso calc U . R 1 . .
C C4 0.6622(5) 1.0747(4) -0.0160(3) 0.0229(8) Uani d . . . 1 . .
H H4 0.772983 1.125589 -0.027498 0.028000 Uiso calc U . R 1 . .
C C5 0.7070(5) 0.5329(4) 0.3658(3) 0.0209(7) Uani d . . . 1 . .
C C6 0.8608(5) 0.5194(4) 0.4372(3) 0.0201(7) Uani d . . . 1 . .
C C7 0.8304(5) 0.4344(4) 0.5112(3) 0.0216(7) Uani d . . . 1 . .
H H7 0.714661 0.389525 0.518155 0.026000 Uiso calc U . R 1 . .
C C8 0.9707(5) 0.4161(4) 0.5743(3) 0.0215(7) Uani d . . . 1 . .
H H8 0.951676 0.359516 0.625453 0.026000 Uiso calc U . R 1 . .
C C9 -0.0892(5) 0.2537(4) 0.2494(3) 0.0238(8) Uani d . . . 1 . .
C C10 -0.0805(5) 0.1533(4) 0.3102(3) 0.0261(8) Uani d . . . 1 . .
H H10 0.029217 0.145001 0.337184 0.031000 Uiso calc U . DR 1 . .
C C11 -0.3825(5) 0.0793(5) 0.2970(3) 0.0283(8) Uani d . . . 1 . .
H H11 -0.483498 0.017949 0.313550 0.034000 Uiso calc U . R 1 . .
C C12 -0.3975(5) 0.1797(4) 0.2378(3) 0.0263(8) Uani d . . . 1 . .
H H12 -0.507826 0.189161 0.214545 0.032000 Uiso calc U . R 1 . .
C C13 -0.2502(6) 0.2670(4) 0.2124(3) 0.0249(8) Uani d . . . 1 . .
H H13 -0.259000 0.335217 0.170161 0.030000 Uiso calc U . R 1 . .
C C14 0.0780(5) 0.3447(4) 0.2283(3) 0.0243(8) Uani d . . . 1 . .
C C15 -0.2111(6) -0.0478(5) 0.3915(4) 0.0338(10) Uani d . . . 1 . .
H H15A -0.324013 -0.094790 0.408520 0.041000 Uiso calc U . R 1 . .
H H15B -0.186107 -0.126448 0.347476 0.041000 Uiso calc U . R 1 . .
C C16 -0.0687(5) 0.0200(4) 0.4901(3) 0.0271(8) Uani d . . . 1 . .
H H16 -0.077528 0.095484 0.540930 0.032000 Uiso calc U . R 1 . .
C C17 0.0331(7) 0.8049(6) 0.1798(4) 0.0409(11) Uani d . . . 1 . .
C C18 -0.0802(6) 0.6732(5) 0.1000(4) 0.0324(9) Uani d . . . 1 . .
H H18A -0.200182 0.645540 0.108553 0.049000 Uiso calc U . R 1 . .
H H18B -0.038081 0.591136 0.106548 0.049000 Uiso calc U . R 1 . .
H H18C -0.079150 0.693642 0.030654 0.049000 Uiso calc U . R 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'
N N 0.0061 0.0033 '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'
U U -9.6767 9.6646 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 U1 O2 . . 179.22(11) ?
O1 U1 O7 . . 93.30(12) ?
O2 U1 O7 . . 87.38(13) ?
O1 U1 O4 . . 87.24(11) ?
O2 U1 O4 . . 92.06(12) ?
O7 U1 O4 . . 175.58(8) ?
O1 U1 O6 . . 87.21(11) ?
O2 U1 O6 . . 93.44(12) ?
O7 U1 O6 . . 64.22(9) ?
O4 U1 O6 . . 120.19(9) ?
O1 U1 O3 . . 88.17(11) ?
O2 U1 O3 . . 91.13(11) ?
O7 U1 O3 . . 122.59(9) ?
O4 U1 O3 . . 53.03(9) ?
O6 U1 O3 . . 172.02(9) ?
O1 U1 O5 . . 92.59(11) ?
O2 U1 O5 . . 87.46(12) ?
O7 U1 O5 . . 115.98(9) ?
O4 U1 O5 . . 68.35(9) ?
O6 U1 O5 . . 52.51(9) ?
O3 U1 O5 . . 121.28(9) ?
O1 U1 O8 . . 86.65(11) ?
O2 U1 O8 . . 93.45(12) ?
O7 U1 O8 . . 52.10(9) ?
O4 U1 O8 . . 123.60(9) ?
O6 U1 O8 . . 115.41(9) ?
O3 U1 O8 . . 70.77(9) ?
O5 U1 O8 . . 167.92(9) ?
C1 O3 U1 . . 92.9(2) ?
C1 O4 U1 . . 93.4(2) ?
C5 O5 U1 . . 93.3(2) ?
C5 O6 U1 . . 94.4(2) ?
C14 O7 U1 . . 95.2(2) ?
C14 O8 U1 . . 90.8(2) ?
H9A O9 H9B . . 105.0(16) ?
C10 N1 C11 . . 121.2(3) ?
C10 N1 C15 . . 118.1(3) ?
C11 N1 C15 . . 120.7(3) ?
O3 C1 O4 . . 120.2(3) ?
O3 C1 C2 . . 120.7(3) ?
O4 C1 C2 . . 119.1(3) ?
O3 C1 U1 . . 60.54(19) ?
O4 C1 U1 . . 59.97(19) ?
C2 C1 U1 . . 172.1(3) ?
C4 C2 C3 2_675 . 120.1(4) ?
C4 C2 C1 2_675 . 120.1(4) ?
C3 C2 C1 . . 119.7(3) ?
C2 C3 C4 . . 119.5(4) ?
C2 C3 H3 . . 120.200000 ?
C4 C3 H3 . . 120.200000 ?
C2 C4 C3 2_675 . 120.4(4) ?
C2 C4 H4 2_675 . 119.800000 ?
C3 C4 H4 . . 119.800000 ?
O6 C5 O5 . . 119.8(3) ?
O6 C5 C6 . . 119.9(3) ?
O5 C5 C6 . . 120.2(3) ?
O6 C5 U1 . . 59.46(19) ?
O5 C5 U1 . . 60.38(19) ?
C6 C5 U1 . . 176.1(3) ?
C8 C6 C7 2_766 . 120.7(4) ?
C8 C6 C5 2_766 . 120.2(3) ?
C7 C6 C5 . . 119.0(3) ?
C8 C7 C6 . . 119.4(4) ?
C8 C7 H7 . . 120.300000 ?
C6 C7 H7 . . 120.300000 ?
C7 C8 C6 . 2_766 119.9(4) ?
C7 C8 H8 . . 120.000000 ?
C6 C8 H8 2_766 . 120.000000 ?
C10 C9 C13 . . 119.1(4) ?
C10 C9 C14 . . 117.4(4) ?
C13 C9 C14 . . 123.5(4) ?
N1 C10 C9 . . 120.5(4) ?
N1 C10 H10 . . 119.700000 ?
C9 C10 H10 . . 119.700000 ?
N1 C11 C12 . . 120.6(4) ?
N1 C11 H11 . . 119.700000 ?
C12 C11 H11 . . 119.700000 ?
C11 C12 C13 . . 119.4(4) ?
C11 C12 H12 . . 120.300000 ?
C13 C12 H12 . . 120.300000 ?
C12 C13 C9 . . 119.3(4) ?
C12 C13 H13 . . 120.400000 ?
C9 C13 H13 . . 120.400000 ?
O8 C14 O7 . . 121.4(4) ?
O8 C14 C9 . . 121.1(4) ?
O7 C14 C9 . . 117.5(3) ?
O8 C14 U1 . . 63.2(2) ?
O7 C14 U1 . . 58.6(2) ?
C9 C14 U1 . . 171.3(3) ?
C16 C15 N1 . . 111.1(3) ?
C16 C15 H15A . . 109.400000 ?
N1 C15 H15A . . 109.400000 ?
C16 C15 H15B . . 109.400000 ?
N1 C15 H15B . . 109.400000 ?
H15A C15 H15B . . 108.000000 ?
C16 C16 C15 2_556 . 123.0(5) ?
C16 C16 H16 2_556 . 118.500000 ?
C15 C16 H16 . . 118.500000 ?
N2 C17 C18 . . 178.0(6) ?
C17 C18 H18A . . 109.500000 ?
C17 C18 H18B . . 109.500000 ?
H18A C18 H18B . . 109.500000 ?
C17 C18 H18C . . 109.500000 ?
H18A C18 H18C . . 109.500000 ?
H18B C18 H18C . . 109.500000 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O1 . 1.775(3) ?
U1 O2 . 1.778(3) ?
U1 O7 . 2.448(3) ?
U1 O4 . 2.457(3) ?
U1 O6 . 2.460(3) ?
U1 O3 . 2.469(3) ?
U1 O5 . 2.480(3) ?
U1 O8 . 2.549(3) ?
O3 C1 . 1.267(5) ?
O4 C1 . 1.270(5) ?
O5 C5 . 1.266(5) ?
O6 C5 . 1.260(5) ?
O7 C14 . 1.264(5) ?
O8 C14 . 1.254(5) ?
O9 H9A . 0.864(8) ?
O9 H9B . 0.841(10) ?
N1 C10 . 1.344(5) ?
N1 C11 . 1.345(6) ?
N1 C15 . 1.503(5) ?
N2 C17 . 1.149(7) ?
C1 C2 . 1.489(5) ?
C2 C4 2_675 1.390(6) ?
C2 C3 . 1.391(6) ?
C3 C4 . 1.392(5) ?
C3 H3 . 0.950000 ?
C4 H4 . 0.950000 ?
C5 C6 . 1.502(5) ?
C6 C8 2_766 1.389(5) ?
C6 C7 . 1.397(5) ?
C7 C8 . 1.385(5) ?
C7 H7 . 0.950000 ?
C8 H8 . 0.950000 ?
C9 C10 . 1.380(5) ?
C9 C13 . 1.392(6) ?
C9 C14 . 1.495(6) ?
C10 H10 . 0.950000 ?
C11 C12 . 1.375(6) ?
C11 H11 . 0.950000 ?
C12 C13 . 1.386(6) ?
C12 H12 . 0.950000 ?
C13 H13 . 0.950000 ?
C15 C16 . 1.489(6) ?
C15 H15A . 0.990000 ?
C15 H15B . 0.990000 ?
C16 C16 2_556 1.316(9) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.447(7) ?
C18 H18A . 0.980000 ?
C18 H18B . 0.980000 ?
C18 H18C . 0.980000 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O9 H9A O6 . 0.864(8) 2.123(8) 2.986(5) 178.(9) ?
O9 H9A O7 . 0.864(8) 2.55(7) 3.015(5) 114.(6) ?
O9 H9B N2 1_545 0.841(10) 2.32(2) 3.113(8) 158.(4) ?
C15 H15A O1 1_445 0.990000 2.590000 3.364(5) 135.100000 ?
C15 H15A O9 2_556 0.990000 2.520000 3.218(6) 126.900000 ?
C15 H15B O5 1_445 0.990000 2.340000 3.174(5) 140.800000 ?
C18 H18A O4 1_455 0.980000 2.390000 3.230(5) 143.600000 ?
C18 H18B O8 . 0.980000 2.270000 3.229(5) 164.900000 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
U1 O3 C1 O4 . . . . 6.6(4) ?
U1 O3 C1 C2 . . . . -171.0(3) ?
U1 O4 C1 O3 . . . . -6.6(4) ?
U1 O4 C1 C2 . . . . 171.0(3) ?
O3 C1 C2 C4 . . . 2_675 24.3(5) ?
O4 C1 C2 C4 . . . 2_675 -153.3(4) ?
O3 C1 C2 C3 . . . . -159.8(4) ?
O4 C1 C2 C3 . . . . 22.6(5) ?
C4 C2 C3 C4 2_675 . . . -1.0(6) ?
C1 C2 C3 C4 . . . . -176.9(3) ?
C2 C3 C4 C2 . . . 2_675 1.0(6) ?
U1 O6 C5 O5 . . . . 2.0(4) ?
U1 O6 C5 C6 . . . . -175.5(3) ?
U1 O5 C5 O6 . . . . -2.0(4) ?
U1 O5 C5 C6 . . . . 175.6(3) ?
O6 C5 C6 C8 . . . 2_766 171.2(4) ?
O5 C5 C6 C8 . . . 2_766 -6.3(5) ?
O6 C5 C6 C7 . . . . -5.3(5) ?
O5 C5 C6 C7 . . . . 177.2(3) ?
C8 C6 C7 C8 2_766 . . . 0.8(6) ?
C5 C6 C7 C8 . . . . 177.2(3) ?
C6 C7 C8 C6 . . . 2_766 -0.8(6) ?
C11 N1 C10 C9 . . . . -1.8(6) ?
C15 N1 C10 C9 . . . . 175.5(4) ?
C13 C9 C10 N1 . . . . 1.4(6) ?
C14 C9 C10 N1 . . . . -179.6(4) ?
C10 N1 C11 C12 . . . . 0.5(6) ?
C15 N1 C11 C12 . . . . -176.8(4) ?
N1 C11 C12 C13 . . . . 1.2(6) ?
C11 C12 C13 C9 . . . . -1.5(6) ?
C10 C9 C13 C12 . . . . 0.2(6) ?
C14 C9 C13 C12 . . . . -178.7(4) ?
U1 O8 C14 O7 . . . . -7.4(4) ?
U1 O8 C14 C9 . . . . 171.3(3) ?
U1 O7 C14 O8 . . . . 7.7(4) ?
U1 O7 C14 C9 . . . . -171.0(3) ?
C10 C9 C14 O8 . . . . 174.5(4) ?
C13 C9 C14 O8 . . . . -6.6(6) ?
C10 C9 C14 O7 . . . . -6.8(6) ?
C13 C9 C14 O7 . . . . 172.2(4) ?
C10 N1 C15 C16 . . . . 52.8(5) ?
C11 N1 C15 C16 . . . . -129.8(4) ?
N1 C15 C16 C16 . . . 2_556 -119.1(5) ?
