#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:14:48 +0300 (Fri, 06 May 2016) $
#$Revision: 182684 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/85/7038598.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_7038598
loop_
_publ_author_name
'Dannenbauer, N.'
'Matthes, P. R.'
'Müller-Buschbaum, K'
_publ_section_title
;
 Luminescent coordination polymers for the VIS and NIR range constituting
 LnCl3 and 1,2-bis(4-pyridyl)ethane.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6529
_journal_page_last               6540
_journal_paper_doi               10.1039/c6dt00152a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
;
C22 H22 Cl3 Er N4, 0.5(C12 H12 N2), 0.5(C6 H6)
;
_chemical_formula_sum            'C31 H31 Cl3 Er N5'
_chemical_formula_weight         747.22
_chemical_name_common
;
1[ErCl3(dpa)(py)2]0.5(dpa)0.5(py)
;
_chemical_name_systematic
; 
 polycatena-[tri-chlorido-(μ-4-[1,2-bis(4-pyridyl)
 ethane]pyridine) -1\kN1:1\kN2-bis(pyridine)-
 erbium(III)]0.5([1,2-bis(4-pyridyl)ethane)
 0.5(pyridine)    
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-11 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                103.280(2)
_cell_angle_beta                 102.030(3)
_cell_angle_gamma                101.880(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3175(10)
_cell_length_b                   12.8780(14)
_cell_length_c                   13.9710(16)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      1.69
_cell_volume                     1538.0(3)
_computing_cell_refinement       'Bruker SMART Apex Software (2001)'
_computing_data_collection       'Bruker SMART Apex Software (2001)'
_computing_data_reduction        'Bruker SMART Apex Software (2001)'
_computing_molecular_graphics    'POVRAY (2001)'
_computing_publication_material  'X-SEED (2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART Apex diffractometer'
_diffrn_measurement_method       'omega und phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18949
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    3.018
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_process_details   'Bruker SADABS (2011)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0246P)²+1.4067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                6128
_reflns_number_total             6716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00152a2.cif
_cod_data_source_block
e:\doktor~1.201\lncl3_~4\3je_17~1\scxrd\rechnung\sad
_cod_depositor_comments
'Adding full bibliography for 7038597--7038603.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038598
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Er1 Er 1.012673(14) 0.292480(10) 0.233332(9) 0.01884(4) Uani 1 1 d .
Cl1 Cl 0.92814(9) 0.47054(6) 0.28939(6) 0.03041(16) Uani 1 1 d .
Cl2 Cl 1.06891(8) 0.10085(6) 0.18264(5) 0.02638(15) Uani 1 1 d .
Cl3 Cl 1.24539(8) 0.40493(6) 0.18550(6) 0.02910(16) Uani 1 1 d .
N1 N 0.9332(3) 0.2277(2) 0.37814(18) 0.0257(5) Uani 1 1 d .
N2 N 0.9116(3) 0.2742(2) 1.04873(18) 0.0245(5) Uani 1 1 d .
C1 C 0.8563(3) 0.2865(3) 0.4309(2) 0.0283(7) Uani 1 1 d .
H1 H 0.8018 0.3292 0.3983 0.034 Uiso 1 1 calc R
C2 C 0.8519(3) 0.2884(3) 0.5293(2) 0.0279(6) Uani 1 1 d .
H2 H 0.7967 0.3322 0.5630 0.033 Uiso 1 1 calc R
C3 C 0.9284(3) 0.2260(3) 0.5787(2) 0.0269(6) Uani 1 1 d .
C4 C 1.0020(4) 0.1601(3) 0.5227(2) 0.0317(7) Uani 1 1 d .
H4 H 1.0521 0.1133 0.5524 0.038 Uiso 1 1 calc R
C5 C 1.0018(4) 0.1630(3) 0.4245(2) 0.0289(7) Uani 1 1 d .
H5 H 1.0522 0.1174 0.3880 0.035 Uiso 1 1 calc R
C6 C 0.9386(4) 0.2308(3) 0.6884(2) 0.0332(7) Uani 1 1 d .
H6B H 1.0347 0.2858 0.7311 0.040 Uiso 1 1 calc R
H6A H 0.9456 0.1578 0.6974 0.040 Uiso 1 1 calc R
C7 C 0.8078(4) 0.2606(3) 0.7293(2) 0.0322(7) Uani 1 1 d .
H7B H 0.7995 0.3338 0.7217 0.039 Uiso 1 1 calc R
H7A H 0.7109 0.2051 0.6890 0.039 Uiso 1 1 calc R
C8 C 0.8340(3) 0.2636(3) 0.8403(2) 0.0259(6) Uani 1 1 d .
C9 C 0.8522(4) 0.3600(3) 0.9155(2) 0.0293(7) Uani 1 1 d .
H9 H 0.8388 0.4248 0.8974 0.035 Uiso 1 1 calc R
C10 C 0.8899(4) 0.3618(3) 1.0171(2) 0.0291(7) Uani 1 1 d .
H10 H 0.9011 0.4289 1.0673 0.035 Uiso 1 1 calc R
C11 C 0.8890(3) 0.1797(2) 0.9753(2) 0.0267(6) Uani 1 1 d .
H11 H 0.9005 0.1155 0.9953 0.032 Uiso 1 1 calc R
C12 C 0.8503(4) 0.1712(3) 0.8725(2) 0.0298(7) Uani 1 1 d .
H12 H 0.8347 0.1022 0.8237 0.036 Uiso 1 1 calc R
N3 N 1.2301(3) 0.3520(2) 0.39277(18) 0.0254(5) Uani 1 1 d .
C13 C 1.2317(4) 0.4188(3) 0.4823(2) 0.0301(7) Uani 1 1 d .
H13 H 1.1499 0.4517 0.4854 0.036 Uiso 1 1 calc R
C14 C 1.3479(4) 0.4420(3) 0.5710(2) 0.0360(8) Uani 1 1 d .
H14 H 1.3456 0.4900 0.6331 0.043 Uiso 1 1 calc R
C15 C 1.4662(4) 0.3939(3) 0.5668(3) 0.0379(8) Uani 1 1 d .
H15 H 1.5474 0.4085 0.6260 0.046 Uiso 1 1 calc R
C16 C 1.4650(4) 0.3244(3) 0.4754(3) 0.0371(8) Uani 1 1 d .
H16 H 1.5447 0.2894 0.4710 0.045 Uiso 1 1 calc R
C17 C 1.3468(3) 0.3062(3) 0.3905(2) 0.0317(7) Uani 1 1 d .
H17 H 1.3479 0.2591 0.3276 0.038 Uiso 1 1 calc R
N4 N 0.7308(3) 0.1953(2) 0.17799(18) 0.0241(5) Uani 1 1 d .
C18 C 0.6235(4) 0.2475(3) 0.1560(3) 0.0340(7) Uani 1 1 d .
H18 H 0.6553 0.3235 0.1593 0.041 Uiso 1 1 calc R
C19 C 0.4698(4) 0.1976(3) 0.1290(3) 0.0389(8) Uani 1 1 d .
H19 H 0.3981 0.2388 0.1159 0.047 Uiso 1 1 calc R
C20 C 0.4222(4) 0.0876(3) 0.1214(3) 0.0420(8) Uani 1 1 d .
H20 H 0.3167 0.0508 0.1014 0.050 Uiso 1 1 calc R
C21 C 0.5297(4) 0.0306(3) 0.1431(3) 0.0408(8) Uani 1 1 d .
H21 H 0.4997 -0.0459 0.1383 0.049 Uiso 1 1 calc R
C22 C 0.6823(3) 0.0879(3) 0.1720(3) 0.0314(7) Uani 1 1 d .
H22 H 0.7561 0.0491 0.1883 0.038 Uiso 1 1 calc R
N5 N 0.7153(3) 0.8480(2) 0.2329(2) 0.0384(7) Uani 1 1 d .
C23 C 0.7638(4) 0.8195(3) 0.1492(3) 0.0380(8) Uani 1 1 d .
H23 H 0.8288 0.8764 0.1332 0.046 Uiso 1 1 calc R
C24 C 0.7262(4) 0.7140(3) 0.0848(3) 0.0353(7) Uani 1 1 d .
H24 H 0.7653 0.6992 0.0270 0.042 Uiso 1 1 calc R
C25 C 0.6300(4) 0.6292(3) 0.1058(2) 0.0319(7) Uani 1 1 d .
C26 C 0.5785(4) 0.6574(3) 0.1919(3) 0.0412(8) Uani 1 1 d .
H26 H 0.5118 0.6026 0.2092 0.049 Uiso 1 1 calc R
C27 C 0.6249(4) 0.7655(3) 0.2523(3) 0.0434(9) Uani 1 1 d .
H27 H 0.5900 0.7823 0.3118 0.052 Uiso 1 1 calc R
C28 C 0.5784(4) 0.5123(3) 0.0363(3) 0.0388(8) Uani 1 1 d .
H28A H 0.5761 0.4599 0.0783 0.047 Uiso 1 1 calc R
H28B H 0.6527 0.5008 -0.0037 0.047 Uiso 1 1 calc R
C29 C 0.3637(7) 0.0297(4) 0.4827(5) 0.0840(17) Uani 1 1 d .
H29 H 0.2704 0.0497 0.4698 0.101 Uiso 1 1 calc R
C30 C 0.4128(9) -0.0009(4) 0.5652(6) 0.099(2) Uani 1 1 d .
H30 H 0.3540 -0.0020 0.6131 0.119 Uiso 1 1 calc R
C31 C 0.5467(9) -0.0310(4) 0.5829(4) 0.094(2) Uani 1 1 d .
H31 H 0.5777 -0.0534 0.6424 0.113 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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'
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
N2 Er1 N3 150.88(8) 1_554 .
N2 Er1 N4 71.09(7) 1_554 .
N3 Er1 N4 138.01(7) . .
N2 Er1 N1 140.66(8) 1_554 .
N3 Er1 N1 68.10(8) . .
N4 Er1 N1 70.03(8) . .
N2 Er1 Cl1 92.49(6) 1_554 .
N3 Er1 Cl1 91.79(6) . .
N4 Er1 Cl1 85.04(6) . .
N1 Er1 Cl1 89.95(6) . .
N2 Er1 Cl2 89.10(6) 1_554 .
N3 Er1 Cl2 90.14(6) . .
N4 Er1 Cl2 89.01(6) . .
N1 Er1 Cl2 84.51(6) . .
Cl1 Er1 Cl2 172.98(2) . .
N2 Er1 Cl3 76.12(6) 1_554 .
N3 Er1 Cl3 75.05(6) . .
N4 Er1 Cl3 146.66(5) . .
N1 Er1 Cl3 143.14(6) . .
Cl1 Er1 Cl3 90.60(3) . .
Cl2 Er1 Cl3 96.42(2) . .
C5 N1 C1 116.4(2) . .
C5 N1 Er1 122.77(19) . .
C1 N1 Er1 117.55(19) . .
C10 N2 C11 116.4(2) . .
C10 N2 Er1 121.07(19) . 1_556
C11 N2 Er1 122.31(19) . 1_556
N1 C1 C2 124.0(3) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C1 C2 C3 119.5(3) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C2 C3 C4 117.0(3) . .
C2 C3 C6 122.4(3) . .
C4 C3 C6 120.7(3) . .
C5 C4 C3 120.1(3) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
N1 C5 C4 123.0(3) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C3 C6 C7 116.6(3) . .
C3 C6 H6B 108.2 . .
C7 C6 H6B 108.2 . .
C3 C6 H6A 108.2 . .
C7 C6 H6A 108.2 . .
H6B C6 H6A 107.3 . .
C8 C7 C6 110.8(2) . .
C8 C7 H7B 109.5 . .
C6 C7 H7B 109.5 . .
C8 C7 H7A 109.5 . .
C6 C7 H7A 109.5 . .
H7B C7 H7A 108.1 . .
C9 C8 C12 116.8(3) . .
C9 C8 C7 121.7(3) . .
C12 C8 C7 121.4(3) . .
C8 C9 C10 119.8(3) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N2 C10 C9 123.6(3) . .
N2 C10 H10 118.2 . .
C9 C10 H10 118.2 . .
N2 C11 C12 123.3(3) . .
N2 C11 H11 118.3 . .
C12 C11 H11 118.3 . .
C11 C12 C8 120.0(3) . .
C11 C12 H12 120.0 . .
C8 C12 H12 120.0 . .
C13 N3 C17 117.4(3) . .
C13 N3 Er1 124.6(2) . .
C17 N3 Er1 117.71(19) . .
N3 C13 C14 122.9(3) . .
N3 C13 H13 118.5 . .
C14 C13 H13 118.5 . .
C15 C14 C13 118.6(3) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C16 C15 C14 119.0(3) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C15 C16 C17 119.2(3) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
N3 C17 C16 122.9(3) . .
N3 C17 H17 118.5 . .
C16 C17 H17 118.5 . .
C22 N4 C18 116.6(3) . .
C22 N4 Er1 120.62(19) . .
C18 N4 Er1 122.7(2) . .
N4 C18 C19 123.9(3) . .
N4 C18 H18 118.1 . .
C19 C18 H18 118.1 . .
C20 C19 C18 118.8(3) . .
C20 C19 H19 120.6 . .
C18 C19 H19 120.6 . .
C19 C20 C21 119.1(3) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
C22 C21 C20 118.4(3) . .
C22 C21 H21 120.8 . .
C20 C21 H21 120.8 . .
N4 C22 C21 123.2(3) . .
N4 C22 H22 118.4 . .
C21 C22 H22 118.4 . .
C27 N5 C23 115.5(3) . .
N5 C23 C24 124.8(3) . .
N5 C23 H23 117.6 . .
C24 C23 H23 117.6 . .
C25 C24 C23 118.9(3) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C24 C25 C26 117.0(3) . .
C24 C25 C28 121.9(3) . .
C26 C25 C28 121.0(3) . .
C27 C26 C25 119.5(3) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
N5 C27 C26 124.4(3) . .
N5 C27 H27 117.8 . .
C26 C27 H27 117.8 . .
C25 C28 C28 112.1(3) . 2_665
C25 C28 H28A 109.2 . .
C28 C28 H28A 109.2 2_665 .
C25 C28 H28B 109.2 . .
C28 C28 H28B 109.2 2_665 .
H28A C28 H28B 107.9 . .
C30 C29 C31 116.9(6) . 2_656
C30 C29 H29 121.6 . .
C31 C29 H29 121.6 2_656 .
C29 C30 C31 121.4(6) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
C29 C31 C30 121.7(6) 2_656 .
C29 C31 H31 119.1 2_656 .
C30 C31 H31 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 N2 2.492(2) 1_554
Er1 N3 2.520(2) .
Er1 N4 2.533(2) .
Er1 N1 2.546(2) .
Er1 Cl1 2.5822(7) .
Er1 Cl2 2.5981(7) .
Er1 Cl3 2.6460(7) .
N1 C5 1.347(4) .
N1 C1 1.348(4) .
N2 C10 1.339(4) .
N2 C11 1.346(4) .
N2 Er1 2.492(2) 1_556
C1 C2 1.379(4) .
C1 H1 0.9500 .
C2 C3 1.384(4) .
C2 H2 0.9500 .
C3 C4 1.399(4) .
C3 C6 1.502(4) .
C4 C5 1.382(4) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.530(4) .
C6 H6B 0.9900 .
C6 H6A 0.9900 .
C7 C8 1.509(4) .
C7 H7B 0.9900 .
C7 H7A 0.9900 .
C8 C9 1.383(4) .
C8 C12 1.391(4) .
C9 C10 1.383(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.379(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
N3 C13 1.341(4) .
N3 C17 1.342(4) .
C13 C14 1.390(4) .
C13 H13 0.9500 .
C14 C15 1.376(5) .
C14 H14 0.9500 .
C15 C16 1.378(5) .
C15 H15 0.9500 .
C16 C17 1.376(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
N4 C22 1.341(4) .
N4 C18 1.338(4) .
C18 C19 1.374(5) .
C18 H18 0.9500 .
C19 C20 1.366(5) .
C19 H19 0.9500 .
C20 C21 1.382(5) .
C20 H20 0.9500 .
C21 C22 1.386(4) .
C21 H21 0.9500 .
C22 H22 0.9500 .
N5 C27 1.331(4) .
N5 C23 1.340(4) .
C23 C24 1.375(5) .
C23 H23 0.9500 .
C24 C25 1.392(5) .
C24 H24 0.9500 .
C25 C26 1.386(5) .
C25 C28 1.508(4) .
C26 C27 1.377(5) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C28 1.520(7) 2_665
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.325(9) .
C29 C31 1.363(8) 2_656
C29 H29 0.9500 .
C30 C31 1.373(9) .
C30 H30 0.9500 .
C31 C29 1.363(8) 2_656
C31 H31 0.9500 .
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_4
N2 Er1 N1 C5 116.2(2) 1_554 .
N3 Er1 N1 C5 -58.0(2) . .
N4 Er1 N1 C5 125.3(2) . .
Cl1 Er1 N1 C5 -150.0(2) . .
Cl2 Er1 N1 C5 34.3(2) . .
Cl3 Er1 N1 C5 -59.1(3) . .
N2 Er1 N1 C1 -85.2(2) 1_554 .
N3 Er1 N1 C1 100.6(2) . .
N4 Er1 N1 C1 -76.1(2) . .
Cl1 Er1 N1 C1 8.7(2) . .
Cl2 Er1 N1 C1 -167.0(2) . .
Cl3 Er1 N1 C1 99.6(2) . .
C5 N1 C1 C2 3.8(4) . .
Er1 N1 C1 C2 -156.3(2) . .
N1 C1 C2 C3 -0.8(5) . .
C1 C2 C3 C4 -2.5(4) . .
C1 C2 C3 C6 175.2(3) . .
C2 C3 C4 C5 2.8(5) . .
C6 C3 C4 C5 -174.9(3) . .
C1 N1 C5 C4 -3.4(5) . .
Er1 N1 C5 C4 155.5(2) . .
C3 C4 C5 N1 0.2(5) . .
C2 C3 C6 C7 28.0(5) . .
C4 C3 C6 C7 -154.4(3) . .
C3 C6 C7 C8 -179.4(3) . .
C6 C7 C8 C9 117.0(3) . .
C6 C7 C8 C12 -59.0(4) . .
C12 C8 C9 C10 2.2(5) . .
C7 C8 C9 C10 -174.0(3) . .
C11 N2 C10 C9 -2.4(4) . .
Er1 N2 C10 C9 171.8(2) 1_556 .
C8 C9 C10 N2 0.4(5) . .
C10 N2 C11 C12 1.9(4) . .
Er1 N2 C11 C12 -172.2(2) 1_556 .
N2 C11 C12 C8 0.6(5) . .
C9 C8 C12 C11 -2.6(5) . .
C7 C8 C12 C11 173.5(3) . .
N2 Er1 N3 C13 126.0(2) 1_554 .
N4 Er1 N3 C13 -57.0(3) . .
N1 Er1 N3 C13 -61.6(2) . .
Cl1 Er1 N3 C13 27.6(2) . .
Cl2 Er1 N3 C13 -145.6(2) . .
Cl3 Er1 N3 C13 117.7(2) . .
N2 Er1 N3 C17 -60.1(3) 1_554 .
N4 Er1 N3 C17 117.0(2) . .
N1 Er1 N3 C17 112.3(2) . .
Cl1 Er1 N3 C17 -158.4(2) . .
Cl2 Er1 N3 C17 28.3(2) . .
Cl3 Er1 N3 C17 -68.3(2) . .
C17 N3 C13 C14 0.2(5) . .
Er1 N3 C13 C14 174.2(2) . .
N3 C13 C14 C15 -0.3(5) . .
C13 C14 C15 C16 -0.3(5) . .
C14 C15 C16 C17 1.0(5) . .
C13 N3 C17 C16 0.5(5) . .
Er1 N3 C17 C16 -173.9(3) . .
C15 C16 C17 N3 -1.1(5) . .
N2 Er1 N4 C22 110.6(2) 1_554 .
N3 Er1 N4 C22 -67.9(3) . .
N1 Er1 N4 C22 -63.3(2) . .
Cl1 Er1 N4 C22 -155.1(2) . .
Cl2 Er1 N4 C22 21.2(2) . .
Cl3 Er1 N4 C22 121.4(2) . .
N2 Er1 N4 C18 -71.2(2) 1_554 .
N3 Er1 N4 C18 110.3(2) . .
N1 Er1 N4 C18 114.9(2) . .
Cl1 Er1 N4 C18 23.2(2) . .
Cl2 Er1 N4 C18 -160.5(2) . .
Cl3 Er1 N4 C18 -60.3(3) . .
C22 N4 C18 C19 0.5(5) . .
Er1 N4 C18 C19 -177.8(3) . .
N4 C18 C19 C20 -1.7(5) . .
C18 C19 C20 C21 1.4(6) . .
C19 C20 C21 C22 0.0(6) . .
C18 N4 C22 C21 1.0(5) . .
Er1 N4 C22 C21 179.4(3) . .
C20 C21 C22 N4 -1.3(5) . .
C27 N5 C23 C24 0.2(5) . .
N5 C23 C24 C25 0.6(5) . .
C23 C24 C25 C26 -0.3(5) . .
C23 C24 C25 C28 177.4(3) . .
C24 C25 C26 C27 -0.6(5) . .
C28 C25 C26 C27 -178.4(3) . .
C23 N5 C27 C26 -1.3(5) . .
C25 C26 C27 N5 1.5(6) . .
C24 C25 C28 C28 -97.5(5) . 2_665
C26 C25 C28 C28 80.1(5) . 2_665
C31 C29 C30 C31 -0.8(9) 2_656 .
C29 C30 C31 C29 0.8(9) . 2_656
