#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:34:54 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302661 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/92/7719248.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_7719248
loop_
_publ_author_name
'Jornet-Mollá, Verónica'
'Gómez-García, Carlos J'
'Dolz-Lozano, Miquel J'
'Giménez-Saiz, Carlos'
'Romero, Francisco M.'
_publ_section_title
;
 Synthesis, structure and slow magnetic relaxation of lanthanoid
 coordination polymers based on ethynyl-bridged picolinate ligands.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13143
_journal_page_last               13154
_journal_paper_doi               10.1039/d5dt01330e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C30 H18 Ho N2 O10, C2 H8 N'
_chemical_formula_sum            'C32 H26 Ho N3 O10'
_chemical_formula_weight         777.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-05-14 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.763(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9306(2)
_cell_length_b                   10.7799(2)
_cell_length_c                   24.3559(4)
_cell_measurement_reflns_used    12521
_cell_measurement_temperature    119.9(3)
_cell_measurement_theta_max      26.8440
_cell_measurement_theta_min      3.9030
_cell_volume                     3095.86(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  26.20   0.70   15.00    --  -17.61 -99.00  60.00   66
  2  ω    -20.00  26.20   0.70   15.00    --  -17.61 -99.00-180.00   66
  3  ω    -56.00  91.70   0.70   15.00    --   18.47   0.00   0.00  211
  4  ω    -52.00  41.10   0.70   15.00    --   18.47 -57.00 150.00  133
  5  ω     -5.00  88.10   0.70   15.00    --   18.47  57.00  60.00  133
  6  ω    -52.00  41.10   0.70   15.00    --   18.47 -57.00 -90.00  133
  7  ω    -20.00  26.20   0.70   15.00    --  -17.61 -99.00 120.00   66
  8  ω    -20.00  26.20   0.70   15.00    --  -17.61 -99.00 -90.00   66
  9  ω   -100.00 -34.90   0.70   15.00    --  -17.61 178.00 -30.00   93
 10  ω    -88.00   5.10   0.70   15.00    --  -17.61 -57.00 120.00  133
 11  ω    -62.00  19.20   0.70   15.00    --  -17.61  99.00 175.00  116
 12  ω    -52.00  41.10   0.70   15.00    --   18.47 -57.00 -30.00  133
 13  ω    -20.00  26.20   0.70   15.00    --  -17.61 -99.00-150.00   66
 14  ω    -20.00  62.60   0.70   15.00    --   18.47 -99.00  60.00  118
;
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0550947000
_diffrn_orient_matrix_UB_12      -0.0114558000
_diffrn_orient_matrix_UB_13      0.0146561000
_diffrn_orient_matrix_UB_21      0.0239463000
_diffrn_orient_matrix_UB_22      0.0181011000
_diffrn_orient_matrix_UB_23      -0.0237040000
_diffrn_orient_matrix_UB_31      0.0031441000
_diffrn_orient_matrix_UB_32      0.0622052000
_diffrn_orient_matrix_UB_33      0.0095779000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28834
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.737
_diffrn_reflns_theta_min         3.385
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.619
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       spearhead
_exptl_crystal_F_000             1544
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    hetero
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0257
_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)+(0.0206P)²+2.7710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3118
_reflns_number_total             3413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01330e2.cif
_cod_data_source_block           picCOOHo-c5
_cod_depositor_comments
'Adding full bibliography for 7719245--7719249.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7719248
_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   0.742
_shelx_estimated_absorpt_t_max   0.812
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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
Ho1 Ho 0.750000 0.56196(2) 0.000000 0.01814(6) Uani 1 2 d S T P . .
O1 O 0.68483(16) 0.48609(17) 0.07788(8) 0.0275(4) Uani 1 1 d . . . . .
O2 O 0.79238(18) 0.3346(2) 0.12025(9) 0.0385(5) Uani 1 1 d . . . . .
O3 O 0.07334(15) 0.16594(16) 0.49496(8) 0.0233(4) Uani 1 1 d . . . . .
O4 O -0.05429(17) 0.30522(19) 0.45737(9) 0.0375(5) Uani 1 1 d . . . . .
O1W O 0.87814(18) 0.40906(19) 0.03480(9) 0.0295(5) Uani 1 1 d . . . . .
H1WA H 0.939(3) 0.382(3) 0.0255(14) 0.044 Uiso 1 1 d . U . . .
H1WB H 0.863(3) 0.372(3) 0.0631(15) 0.044 Uiso 1 1 d . U . . .
N1 N 0.21458(19) 0.2280(2) 0.42605(9) 0.0245(5) Uani 1 1 d . . . . .
C1 C 0.7077(2) 0.4050(3) 0.11523(12) 0.0281(6) Uani 1 1 d . . . . .
C2 C 0.6283(2) 0.3953(3) 0.15734(12) 0.0288(6) Uani 1 1 d . . . . .
C3 C 0.6476(3) 0.3081(3) 0.19934(14) 0.0442(8) Uani 1 1 d . . . . .
H3 H 0.710661 0.253646 0.201111 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5758(3) 0.2992(4) 0.23892(15) 0.0500(9) Uani 1 1 d . . . . .
H4 H 0.590644 0.239814 0.267953 0.060 Uiso 1 1 calc R U . . .
C5 C 0.4824(3) 0.3766(3) 0.23623(13) 0.0353(7) Uani 1 1 d . . . . .
C6 C 0.4611(3) 0.4624(3) 0.19330(13) 0.0353(7) Uani 1 1 d . . . . .
H6 H 0.396309 0.514537 0.190405 0.042 Uiso 1 1 calc R U . . .
C7 C 0.5348(3) 0.4714(3) 0.15491(12) 0.0323(7) Uani 1 1 d . . . . .
H7 H 0.520624 0.531414 0.126125 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0365(2) 0.2486(2) 0.45969(12) 0.0253(6) Uani 1 1 d . . . . .
C9 C 0.1119(2) 0.2807(2) 0.41727(12) 0.0255(6) Uani 1 1 d . . . . .
C10 C 0.0765(3) 0.3583(3) 0.37284(13) 0.0333(7) Uani 1 1 d . . . . .
H10 H 0.002840 0.393894 0.368034 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1497(3) 0.3834(3) 0.33559(14) 0.0391(8) Uani 1 1 d . . . . .
H11 H 0.126712 0.435618 0.304511 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2578(3) 0.3311(3) 0.34407(12) 0.0338(7) Uani 1 1 d . . . . .
C13 C 0.2861(3) 0.2538(3) 0.38986(12) 0.0310(7) Uani 1 1 d . . . . .
H13 H 0.359536 0.217533 0.395875 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3382(3) 0.3518(3) 0.30679(13) 0.0388(8) Uani 1 1 d . . . . .
C15 C 0.4046(3) 0.3644(3) 0.27578(14) 0.0396(8) Uani 1 1 d . . . . .
N2 N -0.250000 0.3409(3) 0.500000 0.0409(10) Uani 1 2 d S T P . .
H2N H -0.190(3) 0.289(3) 0.4896(15) 0.061 Uiso 1 1 d . U . . .
C16 C -0.3021(3) 0.4166(3) 0.45291(18) 0.0586(11) Uani 1 1 d . . . . .
H16A H -0.335687 0.362246 0.422548 0.088 Uiso 1 1 calc R U . . .
H16B H -0.361315 0.469065 0.464547 0.088 Uiso 1 1 calc R U . . .
H16C H -0.244105 0.469066 0.440167 0.088 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'
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'
Ho Ho -0.2175 4.6783 '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
O1 Ho1 O1 138.47(9) . 2_655 ?
O1 Ho1 O1W 76.26(7) . 2_655 ?
O1 Ho1 O1W 74.54(7) 2_655 2_655 ?
O1 Ho1 O1W 74.54(7) . . ?
O1 Ho1 O1W 76.26(7) 2_655 . ?
O1W Ho1 O1W 89.40(11) 2_655 . ?
O1 Ho1 O3 122.19(7) . 4 ?
O1 Ho1 O3 78.59(6) 2_655 4 ?
O1W Ho1 O3 152.28(7) 2_655 4 ?
O1W Ho1 O3 77.64(7) . 4 ?
O1 Ho1 O3 78.59(6) . 3_554 ?
O1 Ho1 O3 122.19(7) 2_655 3_554 ?
O1W Ho1 O3 77.64(7) 2_655 3_554 ?
O1W Ho1 O3 152.28(7) . 3_554 ?
O3 Ho1 O3 123.64(8) 4 3_554 ?
O1 Ho1 N1 72.90(7) . 4 ?
O1 Ho1 N1 142.75(7) 2_655 4 ?
O1W Ho1 N1 142.45(7) 2_655 4 ?
O1W Ho1 N1 102.33(7) . 4 ?
O3 Ho1 N1 65.05(7) 4 4 ?
O3 Ho1 N1 75.72(7) 3_554 4 ?
O1 Ho1 N1 142.75(7) . 3_554 ?
O1 Ho1 N1 72.90(7) 2_655 3_554 ?
O1W Ho1 N1 102.33(7) 2_655 3_554 ?
O1W Ho1 N1 142.44(7) . 3_554 ?
O3 Ho1 N1 75.72(7) 4 3_554 ?
O3 Ho1 N1 65.05(7) 3_554 3_554 ?
N1 Ho1 N1 89.88(10) 4 3_554 ?
C1 O1 Ho1 140.89(18) . . ?
C8 O3 Ho1 125.46(17) . 3_445 ?
Ho1 O1W H1WA 134(2) . . ?
Ho1 O1W H1WB 115(2) . . ?
H1WA O1W H1WB 111(3) . . ?
C9 N1 C13 117.7(2) . . ?
C9 N1 Ho1 117.64(17) . 3_445 ?
C13 N1 Ho1 123.97(18) . 3_445 ?
O2 C1 O1 124.9(3) . . ?
O2 C1 C2 118.2(3) . . ?
O1 C1 C2 116.8(3) . . ?
C7 C2 C3 118.6(3) . . ?
C7 C2 C1 121.3(3) . . ?
C3 C2 C1 120.1(3) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 C15 120.6(3) . . ?
C6 C5 C15 120.0(3) . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C2 C7 C6 121.6(3) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
O4 C8 O3 126.0(3) . . ?
O4 C8 C9 117.7(3) . . ?
O3 C8 C9 116.3(2) . . ?
N1 C9 C10 123.0(3) . . ?
N1 C9 C8 114.8(2) . . ?
C10 C9 C8 122.2(3) . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 C14 119.7(3) . . ?
C11 C12 C14 122.4(3) . . ?
N1 C13 C12 123.2(3) . . ?
N1 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C15 C14 C12 177.7(4) . . ?
C14 C15 C5 177.5(4) . . ?
C16 N2 C16 112.4(4) 2_456 . ?
C16 N2 H2N 107(2) 2_456 . ?
C16 N2 H2N 111(2) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Ho1 O1 2.3067(18) . ?
Ho1 O1 2.3067(18) 2_655 ?
Ho1 O1W 2.319(2) 2_655 ?
Ho1 O1W 2.319(2) . ?
Ho1 O3 2.3738(17) 4 ?
Ho1 O3 2.3738(17) 3_554 ?
Ho1 N1 2.529(2) 4 ?
Ho1 N1 2.529(2) 3_554 ?
O1 C1 1.261(3) . ?
O2 C1 1.255(3) . ?
O3 C8 1.269(3) . ?
O4 C8 1.237(3) . ?
O1W H1WA 0.85(4) . ?
O1W H1WB 0.84(4) . ?
N1 C9 1.338(3) . ?
N1 C13 1.346(3) . ?
C1 C2 1.502(4) . ?
C2 C7 1.379(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(4) . ?
C5 C15 1.442(4) . ?
C6 C7 1.380(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.510(4) . ?
C9 C10 1.382(4) . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(4) . ?
C12 C14 1.436(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.182(4) . ?
N2 C16 1.466(4) 2_456 ?
N2 C16 1.466(4) . ?
N2 H2N 0.97(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
O1W H1WA O3 0.85(4) 1.93(4) 2.776(3) 172(3) 8_654 yes
O1W H1WB O2 0.84(4) 1.78(4) 2.583(3) 160(3) . yes
N2 H2N O4 0.97(3) 1.91(3) 2.723(2) 139(3) . 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
Ho1 O1 C1 O2 3.1(5) . . . . ?
Ho1 O1 C1 C2 -178.44(19) . . . . ?
O2 C1 C2 C7 178.8(3) . . . . ?
O1 C1 C2 C7 0.2(4) . . . . ?
O2 C1 C2 C3 -1.8(4) . . . . ?
O1 C1 C2 C3 179.6(3) . . . . ?
C7 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C3 C4 179.2(3) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C3 C4 C5 C15 177.3(3) . . . . ?
C4 C5 C6 C7 -1.7(5) . . . . ?
C15 C5 C6 C7 -178.5(3) . . . . ?
C3 C2 C7 C6 0.2(5) . . . . ?
C1 C2 C7 C6 179.6(3) . . . . ?
C5 C6 C7 C2 1.3(5) . . . . ?
Ho1 O3 C8 O4 -178.4(2) 3_445 . . . ?
Ho1 O3 C8 C9 1.0(3) 3_445 . . . ?
C13 N1 C9 C10 0.7(4) . . . . ?
Ho1 N1 C9 C10 -170.0(2) 3_445 . . . ?
C13 N1 C9 C8 -179.5(2) . . . . ?
Ho1 N1 C9 C8 9.8(3) 3_445 . . . ?
O4 C8 C9 N1 172.0(2) . . . . ?
O3 C8 C9 N1 -7.4(3) . . . . ?
O4 C8 C9 C10 -8.2(4) . . . . ?
O3 C8 C9 C10 172.4(3) . . . . ?
N1 C9 C10 C11 0.0(5) . . . . ?
C8 C9 C10 C11 -179.8(3) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?
C10 C11 C12 C14 179.3(3) . . . . ?
C9 N1 C13 C12 -0.6(4) . . . . ?
Ho1 N1 C13 C12 169.5(2) 3_445 . . . ?
C11 C12 C13 N1 -0.2(5) . . . . ?
C14 C12 C13 N1 -178.7(3) . . . . ?
