#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:34:54 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302661 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/92/7719246.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_7719246
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 Er N2 O10, C2 H8 N'
_chemical_formula_sum            'C32 H26 Er N3 O10'
_chemical_formula_weight         779.82
_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                 98.6388(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.93381(13)
_cell_length_b                   10.72771(15)
_cell_length_c                   24.4262(3)
_cell_measurement_reflns_used    22158
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.7930
_cell_measurement_theta_min      3.7700
_cell_volume                     3091.62(7)
_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      120.00(10)
_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 0.942
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  47.50   0.70    8.00    --  -22.90  57.00-120.00  135
  2  ω    -95.00  10.00   0.70    8.00    --  -22.90 -77.00 -60.00  150
  3  ω    -56.00  49.00   0.70    8.00    --  -22.90  77.00  90.00  150
  4  ω      0.00  93.10   0.70    8.00    --   23.52  57.00-150.00  133
  5  ω     34.00 105.40   0.70    8.00    --   23.52-178.00 150.00  102
  6  ω    -10.00  95.00   0.70    8.00    --   23.52  77.00 -30.00  150
  7  ω    -20.00  67.50   0.70    8.00    --   23.52 -99.00-150.00  125
  8  ω    -96.00   9.00   0.70    8.00    --  -22.90 -38.00 150.00  150
  9  ω    -56.00  49.00   0.70    8.00    --  -22.90  77.00 -30.00  150
 10  ω    -93.00   0.10   0.70    8.00    --  -22.90 -57.00   0.00  133
 11  ω    -10.00  75.40   0.70    8.00    --   23.52  77.00-120.00  122
 12  ω     35.00 102.20   0.70    8.00    --   23.52 178.00  60.00   96
 13  ω      0.00  93.10   0.70    8.00    --   23.52  57.00 120.00  133
;
_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      -0.0514855000
_diffrn_orient_matrix_UB_12      0.0277067000
_diffrn_orient_matrix_UB_13      0.0049781000
_diffrn_orient_matrix_UB_21      0.0184079000
_diffrn_orient_matrix_UB_22      0.0583184000
_diffrn_orient_matrix_UB_23      -0.0090183000
_diffrn_orient_matrix_UB_31      -0.0250218000
_diffrn_orient_matrix_UB_32      -0.0141714000
_diffrn_orient_matrix_UB_33      -0.0275092000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.821
_diffrn_reflns_theta_min         3.374
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.302
_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    1.675
_exptl_crystal_description       spearhead
_exptl_crystal_F_000             1548
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    hetero
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0149
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0136P)²+4.6138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0354
_refine_ls_wR_factor_ref         0.0364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4011
_reflns_number_total             4193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01330e2.cif
_cod_data_source_block           picCOOEr-c6
_cod_depositor_comments
'Adding full bibliography for 7719245--7719249.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7719246
_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   0.452
_shelx_estimated_absorpt_t_max   0.757
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
Er1 Er 0.750000 0.56240(2) 0.000000 0.01142(3) Uani 1 2 d S T P . .
O1 O 0.68393(9) 0.48602(11) 0.07732(4) 0.0177(2) Uani 1 1 d . . . . .
O2 O 0.79210(10) 0.33434(12) 0.12022(5) 0.0232(2) Uani 1 1 d . . . . .
O3 O 0.07397(9) 0.16591(10) 0.49538(4) 0.0155(2) Uani 1 1 d . . . . .
O4 O -0.05479(9) 0.30461(12) 0.45732(5) 0.0239(3) Uani 1 1 d . . . . .
O1W O 0.87735(10) 0.40968(11) 0.03452(5) 0.0187(2) Uani 1 1 d . . . . .
H1WA H 0.936(2) 0.390(2) 0.0260(9) 0.028 Uiso 1 1 d . U . . .
H1WB H 0.8626(19) 0.378(2) 0.0624(10) 0.028 Uiso 1 1 d . U . . .
N1 N 0.21494(10) 0.22805(12) 0.42607(5) 0.0159(2) Uani 1 1 d . . . . .
C1 C 0.70731(13) 0.40453(15) 0.11474(6) 0.0160(3) Uani 1 1 d . . . . .
C2 C 0.62752(13) 0.39456(15) 0.15693(6) 0.0168(3) Uani 1 1 d . . . . .
C3 C 0.64719(14) 0.30652(17) 0.19902(7) 0.0239(3) Uani 1 1 d . . . . .
H3 H 0.710350 0.252006 0.200706 0.029 Uiso 1 1 calc R U . . .
C4 C 0.57532(14) 0.29748(18) 0.23868(7) 0.0267(4) Uani 1 1 d . . . . .
H4 H 0.590392 0.238188 0.267745 0.032 Uiso 1 1 calc R U . . .
C5 C 0.48109(13) 0.37544(16) 0.23580(7) 0.0203(3) Uani 1 1 d . . . . .
C6 C 0.46055(14) 0.46289(16) 0.19322(7) 0.0211(3) Uani 1 1 d . . . . .
H6 H 0.396398 0.516134 0.190894 0.025 Uiso 1 1 calc R U . . .
C7 C 0.53365(14) 0.47234(16) 0.15421(7) 0.0201(3) Uani 1 1 d . . . . .
H7 H 0.519402 0.532436 0.125443 0.024 Uiso 1 1 calc R U . . .
C8 C 0.03603(12) 0.24853(14) 0.45995(6) 0.0152(3) Uani 1 1 d . . . . .
C9 C 0.11171(12) 0.28032(14) 0.41745(6) 0.0150(3) Uani 1 1 d . . . . .
C10 C 0.07594(13) 0.35867(16) 0.37306(7) 0.0201(3) Uani 1 1 d . . . . .
H10 H 0.002292 0.394428 0.368417 0.024 Uiso 1 1 calc R U . . .
C11 C 0.14947(14) 0.38390(17) 0.33559(7) 0.0231(3) Uani 1 1 d . . . . .
H11 H 0.126684 0.436270 0.304552 0.028 Uiso 1 1 calc R U . . .
C12 C 0.25776(13) 0.33093(16) 0.34429(7) 0.0201(3) Uani 1 1 d . . . . .
C13 C 0.28646(13) 0.25377(15) 0.39026(7) 0.0189(3) Uani 1 1 d . . . . .
H13 H 0.360047 0.217862 0.396423 0.023 Uiso 1 1 calc R U . . .
C14 C 0.33778(14) 0.35127(17) 0.30701(7) 0.0234(3) Uani 1 1 d . . . . .
C15 C 0.40392(14) 0.36363(17) 0.27528(7) 0.0232(3) Uani 1 1 d . . . . .
N2 N -0.250000 0.34145(19) 0.500000 0.0224(4) Uani 1 2 d S T P . .
H2N H -0.1975(18) 0.293(2) 0.4894(9) 0.034 Uiso 1 1 d . U . . .
C16 C -0.30287(17) 0.41781(18) 0.45289(9) 0.0333(4) Uani 1 1 d . . . . .
H16A H -0.336703 0.363097 0.422744 0.050 Uiso 1 1 calc R U . . .
H16B H -0.361913 0.470527 0.464690 0.050 Uiso 1 1 calc R U . . .
H16C H -0.245129 0.470531 0.439937 0.050 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'
Er Er -0.2586 4.9576 '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 Er1 O1 138.33(6) . 2_655 ?
O1 Er1 O1W 76.06(4) . 2_655 ?
O1 Er1 O1W 74.66(4) 2_655 2_655 ?
O1 Er1 O1W 74.66(4) . . ?
O1 Er1 O1W 76.07(4) 2_655 . ?
O1W Er1 O1W 89.48(6) 2_655 . ?
O1 Er1 O3 122.62(4) . 4 ?
O1 Er1 O3 78.17(4) 2_655 4 ?
O1W Er1 O3 152.03(4) 2_655 4 ?
O1W Er1 O3 77.54(4) . 4 ?
O1 Er1 O3 78.17(4) . 3_554 ?
O1 Er1 O3 122.62(4) 2_655 3_554 ?
O1W Er1 O3 77.54(4) 2_655 3_554 ?
O1W Er1 O3 152.03(4) . 3_554 ?
O3 Er1 O3 123.96(5) 4 3_554 ?
O1 Er1 N1 72.79(4) . 4 ?
O1 Er1 N1 142.83(4) 2_655 4 ?
O1W Er1 N1 142.30(4) 2_655 4 ?
O1W Er1 N1 102.08(4) . 4 ?
O3 Er1 N1 65.44(4) 4 4 ?
O3 Er1 N1 75.76(4) 3_554 4 ?
O1 Er1 N1 142.83(4) . 3_554 ?
O1 Er1 N1 72.79(4) 2_655 3_554 ?
O1W Er1 N1 102.08(4) 2_655 3_554 ?
O1W Er1 N1 142.30(4) . 3_554 ?
O3 Er1 N1 75.76(4) 4 3_554 ?
O3 Er1 N1 65.44(4) 3_554 3_554 ?
N1 Er1 N1 90.46(6) 4 3_554 ?
C1 O1 Er1 140.58(10) . . ?
C8 O3 Er1 125.59(9) . 3_445 ?
Er1 O1W H1WA 131.1(17) . . ?
Er1 O1W H1WB 113.0(16) . . ?
H1WA O1W H1WB 115(2) . . ?
C13 N1 C9 118.14(13) . . ?
C13 N1 Er1 123.99(10) . 3_445 ?
C9 N1 Er1 117.17(9) . 3_445 ?
O2 C1 O1 125.42(14) . . ?
O2 C1 C2 117.86(14) . . ?
O1 C1 C2 116.70(13) . . ?
C3 C2 C7 119.24(14) . . ?
C3 C2 C1 119.99(14) . . ?
C7 C2 C1 120.78(14) . . ?
C2 C3 C4 120.63(16) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.00(15) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.41(14) . . ?
C4 C5 C15 120.45(15) . . ?
C6 C5 C15 120.11(15) . . ?
C7 C6 C5 120.17(15) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.54(15) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O4 C8 O3 126.51(14) . . ?
O4 C8 C9 117.70(14) . . ?
O3 C8 C9 115.79(13) . . ?
N1 C9 C10 122.93(13) . . ?
N1 C9 C8 115.25(13) . . ?
C10 C9 C8 121.81(13) . . ?
C11 C10 C9 118.89(14) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 118.85(15) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 118.21(14) . . ?
C13 C12 C14 119.70(15) . . ?
C11 C12 C14 122.07(15) . . ?
N1 C13 C12 122.97(14) . . ?
N1 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C15 C14 C12 177.5(2) . . ?
C14 C15 C5 177.9(2) . . ?
C16 N2 C16 112.5(2) . 2_456 ?
C16 N2 H2N 109.8(15) . . ?
C16 N2 H2N 108.6(15) 2_456 . ?
C16 N2 H2N 108.6(15) . 2_456 ?
C16 N2 H2N 109.8(15) 2_456 2_456 ?
H2N N2 H2N 108(3) . 2_456 ?
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
Er1 O1 2.3037(10) . ?
Er1 O1 2.3037(10) 2_655 ?
Er1 O1W 2.3065(12) 2_655 ?
Er1 O1W 2.3065(12) . ?
Er1 O3 2.3638(10) 4 ?
Er1 O3 2.3638(10) 3_554 ?
Er1 N1 2.5232(13) 4 ?
Er1 N1 2.5232(13) 3_554 ?
O1 C1 1.2652(19) . ?
O2 C1 1.2522(19) . ?
O3 C8 1.2736(19) . ?
O4 C8 1.2328(18) . ?
O1W H1WA 0.79(2) . ?
O1W H1WB 0.80(2) . ?
N1 C13 1.3395(18) . ?
N1 C9 1.3411(19) . ?
C1 C2 1.508(2) . ?
C2 C3 1.390(2) . ?
C2 C7 1.390(2) . ?
C3 C4 1.391(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(2) . ?
C5 C15 1.436(2) . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.5137(19) . ?
C9 C10 1.388(2) . ?
C10 C11 1.386(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(2) . ?
C12 C14 1.432(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.194(2) . ?
N2 C16 1.475(2) . ?
N2 C16 1.475(2) 2_456 ?
N2 H2N 0.88(2) . ?
N2 H2N 0.88(2) 2_456 ?
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 0.79(2) 2.00(2) 2.7841(15) 173(2) 8_654 yes
O1W H1WB O2 0.80(2) 1.81(2) 2.5903(16) 163(2) . yes
N2 H2N O4 0.88(2) 1.98(2) 2.7202(11) 140.1(19) . 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
Er1 O1 C1 O2 2.9(3) . . . . ?
Er1 O1 C1 C2 -178.94(11) . . . . ?
O2 C1 C2 C3 -2.2(2) . . . . ?
O1 C1 C2 C3 179.49(15) . . . . ?
O2 C1 C2 C7 178.05(15) . . . . ?
O1 C1 C2 C7 -0.3(2) . . . . ?
C7 C2 C3 C4 -1.2(3) . . . . ?
C1 C2 C3 C4 179.04(16) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C5 C15 177.59(17) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C15 C5 C6 C7 -178.44(16) . . . . ?
C5 C6 C7 C2 0.4(3) . . . . ?
C3 C2 C7 C6 0.3(3) . . . . ?
C1 C2 C7 C6 -179.89(15) . . . . ?
Er1 O3 C8 O4 -179.01(12) 3_445 . . . ?
Er1 O3 C8 C9 0.52(18) 3_445 . . . ?
C13 N1 C9 C10 0.5(2) . . . . ?
Er1 N1 C9 C10 -170.33(12) 3_445 . . . ?
C13 N1 C9 C8 -179.21(14) . . . . ?
Er1 N1 C9 C8 10.00(17) 3_445 . . . ?
O4 C8 C9 N1 172.31(14) . . . . ?
O3 C8 C9 N1 -7.3(2) . . . . ?
O4 C8 C9 C10 -7.4(2) . . . . ?
O3 C8 C9 C10 173.06(15) . . . . ?
N1 C9 C10 C11 0.4(3) . . . . ?
C8 C9 C10 C11 -179.95(15) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C10 C11 C12 C14 179.12(17) . . . . ?
C9 N1 C13 C12 -0.8(2) . . . . ?
Er1 N1 C13 C12 169.31(12) 3_445 . . . ?
C11 C12 C13 N1 0.3(3) . . . . ?
C14 C12 C13 N1 -178.28(16) . . . . ?
