#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:54:10 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061156.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_7061156
loop_
_publ_author_name
'Guo, Liping'
'Guo, Changjia'
'Peng, Shuqi'
'Song, Renyuan'
_publ_section_title
;
 Synthesis, structure, and coordination chemistry of a neutral
 pyrrolyl-functionalized amidinate ligand
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2465
_journal_page_last               2471
_journal_paper_doi               10.1039/D1NJ05548H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C43 H58 Cl2 Er N3 O3, C4 H8 O'
_chemical_formula_sum            'C47 H66 Cl2 Er N3 O4'
_chemical_formula_weight         975.18
_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   geom
_audit_creation_date             2021-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                93.1440(10)
_cell_angle_beta                 95.9930(10)
_cell_angle_gamma                110.9720(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3647(11)
_cell_length_b                   13.1600(12)
_cell_length_c                   17.0082(16)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.283
_cell_measurement_theta_min      2.325
_cell_volume                     2350.6(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27624
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         1.210
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.1356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1637 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.1819.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       block
_exptl_crystal_F_000             1006
_exptl_crystal_recrystallization_method
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10667
_refine_ls_number_restraints     380
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0368
_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)+(0.0472P)²+0.3142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9089
_reflns_number_total             10667
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05548h2.cif
_cod_data_source_block           complex4
_cod_depositor_comments
'Adding full bibliography for 7061153--7061161.cif.'
_cod_database_code               7061156
_shelx_shelxl_version_number     2018/3
_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_max   0.697
_shelx_estimated_absorpt_t_min   0.675
_exptl_crystal_mounting_method
'The title complex was mounted in a sealed capillary.'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1A-C4A = O1A-C1A
 1.43 with sigma of 0.01
 C4A-C3A = C3A-C2A = C2A-C1A
 1.54 with sigma of 0.01
 C4B-C3B = C3B-C2B = C2B-C1B
 1.54 with sigma of 0.01
 O1B-C4B = O1B-C1B
 1.43 with sigma of 0.01
 C41A-C40A = C41-C40 = C42-C41 = C42A-C41A = C43A-C42A = C43-C42
 1.54 with sigma of 0.01
 O3-C43A = O3-C43 = O3-C40A = O3-C40
 1.43 with sigma of 0.01
 C1A-C3A = C2A-C4A
 2.515 with sigma of 0.02
 C3B-C1B = C2B-C4B
 2.515 with sigma of 0.02
 C4B-C1B = C1A-C4A
 2.336 with sigma of 0.02
 C43A-C40A = C43-C40
 2.336 with sigma of 0.02
 C43A-C41A = C42A-C40A = C40-C42 = C41-C43
 2.515 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim O1B \\sim C1B \\sim C2B \\sim
C3B \\sim C4B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C40A \\sim C41A \\sim C42A \\sim C43A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C4A, O1A, C1A, C2A, C3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C3B, O1B, C1B, C4B, C2B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C42A, C41A, C40A, C43A, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C41, C40, O3, C42, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O1B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=1-FVAR(1)
 Sof(O1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
 Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=
 Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=1-FVAR(2)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C1A(H1AA,H1AB), C2A(H2AA,H2AB),
  C3A(H3AA,H3AB), C4A(H4AA,H4AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3B(H3BA,
 H3BB), C4B(H4BA,H4BB), C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C,H42D),
 C43A(H43C,H43D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.59041(2) 0.55498(2) 0.23305(2) 0.03549(6) Uani 1 1 d . . . . .
Cl1 Cl 0.71939(12) 0.54474(9) 0.36428(6) 0.0622(3) Uani 1 1 d . . . . .
Cl2 Cl 0.43669(10) 0.52491(8) 0.10460(5) 0.0526(2) Uani 1 1 d . . . . .
O1 O 0.7223(3) 0.4758(2) 0.16977(16) 0.0523(7) Uani 1 1 d . . . . .
O2 O 0.4859(3) 0.3501(2) 0.22582(18) 0.0607(8) Uani 1 1 d . . . . .
O3 O 0.4156(3) 0.5156(2) 0.30881(17) 0.0647(8) Uani 1 1 d D . . . .
N1 N 0.9858(3) 0.8991(3) 0.2098(2) 0.0542(8) Uani 1 1 d . . . . .
N2 N 0.7325(3) 0.7141(2) 0.18509(16) 0.0361(6) Uani 1 1 d . . . . .
N3 N 0.5975(3) 0.7383(2) 0.26374(15) 0.0351(6) Uani 1 1 d . . . . .
C1 C 1.0181(4) 0.8759(4) 0.2860(3) 0.0604(11) Uani 1 1 d . . . . .
C2 C 1.0746(5) 0.9742(5) 0.3300(3) 0.0852(17) Uani 1 1 d . . . . .
H2 H 1.104414 0.983943 0.383926 0.102 Uiso 1 1 calc R U . . .
C3 C 1.0814(5) 1.0580(5) 0.2824(4) 0.0876(17) Uani 1 1 d . . . . .
H3 H 1.116569 1.132550 0.298717 0.105 Uiso 1 1 calc R U . . .
C4 C 1.0270(4) 1.0114(4) 0.2073(3) 0.0718(13) Uani 1 1 d . . . . .
C5 C 0.9944(5) 0.7643(4) 0.3069(3) 0.0736(14) Uani 1 1 d . . . . .
H5A H 0.904398 0.724272 0.301825 0.110 Uiso 1 1 calc R U . . .
H5B H 1.031369 0.766943 0.360728 0.110 Uiso 1 1 calc R U . . .
H5C H 1.031823 0.728625 0.271883 0.110 Uiso 1 1 calc R U . . .
C6 C 1.0103(5) 1.0655(4) 0.1344(4) 0.0930(19) Uani 1 1 d . . . . .
H6A H 1.073839 1.065320 0.101409 0.139 Uiso 1 1 calc R U . . .
H6B H 1.018915 1.139500 0.149172 0.139 Uiso 1 1 calc R U . . .
H6C H 0.927340 1.026375 0.105592 0.139 Uiso 1 1 calc R U . . .
C7 C 0.9404(3) 0.8226(3) 0.1410(2) 0.0444(8) Uani 1 1 d . . . . .
C8 C 1.0194(4) 0.8323(4) 0.0823(3) 0.0595(11) Uani 1 1 d . . . . .
H8 H 1.100047 0.886744 0.090796 0.071 Uiso 1 1 calc R U . . .
C9 C 0.9837(4) 0.7653(4) 0.0125(3) 0.0647(12) Uani 1 1 d . . . . .
H9 H 1.039144 0.773937 -0.025287 0.078 Uiso 1 1 calc R U . . .
C10 C 0.8634(4) 0.6844(4) -0.0007(2) 0.0581(11) Uani 1 1 d . . . . .
H10 H 0.837445 0.637859 -0.047525 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7820(4) 0.6731(3) 0.0561(2) 0.0449(8) Uani 1 1 d . . . . .
H11 H 0.700888 0.619480 0.046088 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8177(3) 0.7398(3) 0.1283(2) 0.0387(7) Uani 1 1 d . . . . .
C13 C 0.6740(3) 0.7795(3) 0.21021(18) 0.0331(7) Uani 1 1 d . . . . .
C14 C 0.6840(3) 0.8835(3) 0.1739(2) 0.0384(7) Uani 1 1 d . . . . .
C15 C 0.6612(4) 0.8793(3) 0.0915(2) 0.0480(9) Uani 1 1 d . . . . .
H15 H 0.643717 0.814093 0.060311 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6646(4) 0.9731(4) 0.0559(3) 0.0615(11) Uani 1 1 d . . . . .
H16 H 0.647664 0.969894 0.000972 0.074 Uiso 1 1 calc R U . . .
C17 C 0.6928(5) 1.0702(4) 0.1018(3) 0.0722(13) Uani 1 1 d . . . . .
H17 H 0.696011 1.132833 0.077804 0.087 Uiso 1 1 calc R U . . .
C18 C 0.7161(5) 1.0747(3) 0.1824(3) 0.0691(13) Uani 1 1 d . . . . .
H18 H 0.734406 1.140436 0.213221 0.083 Uiso 1 1 calc R U . . .
C19 C 0.7126(4) 0.9815(3) 0.2190(2) 0.0521(10) Uani 1 1 d . . . . .
H19 H 0.729631 0.985625 0.274030 0.063 Uiso 1 1 calc R U . . .
C20 C 0.5280(3) 0.7944(3) 0.3012(2) 0.0407(8) Uani 1 1 d . . . . .
C21 C 0.4224(4) 0.8106(3) 0.2612(2) 0.0461(9) Uani 1 1 d . . . . .
C22 C 0.3589(4) 0.8634(4) 0.3040(3) 0.0656(12) Uani 1 1 d . . . . .
H22 H 0.288841 0.874596 0.278302 0.079 Uiso 1 1 calc R U . . .
C23 C 0.3968(5) 0.8991(4) 0.3827(3) 0.0789(15) Uani 1 1 d . . . . .
H23 H 0.353908 0.935473 0.409432 0.095 Uiso 1 1 calc R U . . .
C24 C 0.4979(5) 0.8814(4) 0.4223(3) 0.0692(13) Uani 1 1 d . . . . .
H24 H 0.521758 0.904866 0.476164 0.083 Uiso 1 1 calc R U . . .
C25 C 0.5656(4) 0.8291(3) 0.3836(2) 0.0495(9) Uani 1 1 d . . . . .
C26 C 0.3717(4) 0.7722(3) 0.1748(2) 0.0539(10) Uani 1 1 d . . . . .
H26 H 0.428919 0.741221 0.152220 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3691(5) 0.8685(4) 0.1284(3) 0.0749(14) Uani 1 1 d . . . . .
H27A H 0.310901 0.898193 0.148267 0.112 Uiso 1 1 calc R U . . .
H27B H 0.342002 0.843384 0.073048 0.112 Uiso 1 1 calc R U . . .
H27C H 0.452673 0.924066 0.134777 0.112 Uiso 1 1 calc R U . . .
C28 C 0.2377(5) 0.6822(4) 0.1655(3) 0.0804(15) Uani 1 1 d . . . . .
H28A H 0.243187 0.617436 0.186359 0.121 Uiso 1 1 calc R U . . .
H28B H 0.203477 0.665902 0.110322 0.121 Uiso 1 1 calc R U . . .
H28C H 0.183287 0.707296 0.194208 0.121 Uiso 1 1 calc R U . . .
C29 C 0.6783(5) 0.8115(4) 0.4288(2) 0.0636(12) Uani 1 1 d . . . . .
H29 H 0.688782 0.748953 0.400524 0.076 Uiso 1 1 calc R U . . .
C30 C 0.8011(5) 0.9091(6) 0.4303(4) 0.103(2) Uani 1 1 d . . . . .
H30A H 0.820759 0.919304 0.377115 0.154 Uiso 1 1 calc R U . . .
H30B H 0.868909 0.896238 0.461573 0.154 Uiso 1 1 calc R U . . .
H30C H 0.791359 0.973388 0.453320 0.154 Uiso 1 1 calc R U . . .
C31 C 0.6595(7) 0.7841(5) 0.5141(3) 0.0972(19) Uani 1 1 d . . . . .
H31A H 0.664339 0.848248 0.546027 0.146 Uiso 1 1 calc R U . . .
H31B H 0.724657 0.759054 0.535609 0.146 Uiso 1 1 calc R U . . .
H31C H 0.577643 0.727678 0.514127 0.146 Uiso 1 1 calc R U . . .
C32 C 0.8517(5) 0.4923(5) 0.1969(3) 0.0921(18) Uani 1 1 d . . . . .
H32A H 0.858721 0.472820 0.250936 0.110 Uiso 1 1 calc R U . . .
H32B H 0.904286 0.568818 0.196867 0.110 Uiso 1 1 calc R U . . .
C33 C 0.8955(6) 0.4260(6) 0.1460(4) 0.112(2) Uani 1 1 d . . . . .
H33A H 0.893010 0.359838 0.169459 0.135 Uiso 1 1 calc R U . . .
H33B H 0.981735 0.466118 0.136064 0.135 Uiso 1 1 calc R U . . .
C34 C 0.8038(6) 0.3994(5) 0.0703(4) 0.0938(19) Uani 1 1 d . . . . .
H34A H 0.833605 0.454049 0.033613 0.113 Uiso 1 1 calc R U . . .
H34B H 0.791731 0.328115 0.044618 0.113 Uiso 1 1 calc R U . . .
C35 C 0.6835(5) 0.4005(4) 0.0983(3) 0.0690(13) Uani 1 1 d . . . . .
H35A H 0.635340 0.424994 0.058160 0.083 Uiso 1 1 calc R U . . .
H35B H 0.631013 0.327988 0.109636 0.083 Uiso 1 1 calc R U . . .
C36 C 0.5271(8) 0.2879(4) 0.2816(4) 0.115(3) Uani 1 1 d . . . . .
H36A H 0.520172 0.312362 0.335205 0.138 Uiso 1 1 calc R U . . .
H36B H 0.615403 0.298275 0.278618 0.138 Uiso 1 1 calc R U . . .
C37 C 0.4467(7) 0.1714(4) 0.2626(4) 0.100(2) Uani 1 1 d . . . . .
H37A H 0.380197 0.149508 0.296574 0.120 Uiso 1 1 calc R U . . .
H37B H 0.497040 0.125671 0.269095 0.120 Uiso 1 1 calc R U . . .
C38 C 0.3915(6) 0.1629(4) 0.1778(4) 0.0956(19) Uani 1 1 d . . . . .
H38A H 0.308053 0.105405 0.167151 0.115 Uiso 1 1 calc R U . . .
H38B H 0.446268 0.148173 0.142364 0.115 Uiso 1 1 calc R U . . .
C39 C 0.3831(5) 0.2742(4) 0.1682(4) 0.096(2) Uani 1 1 d . . . . .
H39A H 0.394673 0.293788 0.114591 0.115 Uiso 1 1 calc R U . . .
H39B H 0.301231 0.274539 0.179408 0.115 Uiso 1 1 calc R U . . .
C40 C 0.424(2) 0.490(2) 0.3901(7) 0.107(3) Uani 0.307(11) 1 d D U P A 1
H40A H 0.511127 0.514057 0.415239 0.129 Uiso 0.307(11) 1 calc R U P A 1
H40B H 0.381339 0.412547 0.394375 0.129 Uiso 0.307(11) 1 calc R U P A 1
C41 C 0.352(2) 0.559(2) 0.4243(9) 0.118(3) Uani 0.307(11) 1 d D U P A 1
H41A H 0.315238 0.528772 0.470955 0.141 Uiso 0.307(11) 1 calc R U P A 1
H41B H 0.408269 0.633941 0.438755 0.141 Uiso 0.307(11) 1 calc R U P A 1
C42 C 0.247(2) 0.551(2) 0.3571(11) 0.110(3) Uani 0.307(11) 1 d D U P A 1
H42A H 0.166082 0.496850 0.365201 0.132 Uiso 0.307(11) 1 calc R U P A 1
H42B H 0.237607 0.621110 0.353339 0.132 Uiso 0.307(11) 1 calc R U P A 1
C43 C 0.2940(15) 0.517(3) 0.2824(8) 0.102(3) Uani 0.307(11) 1 d D U P A 1
H43A H 0.236964 0.444910 0.258890 0.123 Uiso 0.307(11) 1 calc R U P A 1
H43B H 0.299480 0.568744 0.243341 0.123 Uiso 0.307(11) 1 calc R U P A 1
O1A O 0.1153(18) 0.7034(14) 0.6400(8) 0.191(4) Uani 0.502(7) 1 d D U P B 1
C1A C 0.117(2) 0.6233(13) 0.5816(9) 0.194(4) Uani 0.502(7) 1 d D U P B 1
H1AA H 0.058794 0.550547 0.588326 0.233 Uiso 0.502(7) 1 calc R U P B 1
H1AB H 0.201703 0.622672 0.579384 0.233 Uiso 0.502(7) 1 calc R U P B 1
C2A C 0.071(2) 0.6699(15) 0.5118(10) 0.195(4) Uani 0.502(7) 1 d D U P B 1
H2AA H -0.015701 0.625269 0.490426 0.234 Uiso 0.502(7) 1 calc R U P B 1
H2AB H 0.124954 0.676170 0.470107 0.234 Uiso 0.502(7) 1 calc R U P B 1
C3A C 0.081(2) 0.7851(15) 0.5478(12) 0.200(4) Uani 0.502(7) 1 d D U P B 1
H3AA H 0.104928 0.838766 0.509673 0.239 Uiso 0.502(7) 1 calc R U P B 1
H3AB H 0.001949 0.782601 0.565309 0.239 Uiso 0.502(7) 1 calc R U P B 1
C4A C 0.188(2) 0.8109(13) 0.6189(11) 0.200(4) Uani 0.502(7) 1 d D U P B 1
H4AA H 0.270502 0.818642 0.604126 0.240 Uiso 0.502(7) 1 calc R U P B 1
H4AB H 0.193183 0.870717 0.656822 0.240 Uiso 0.502(7) 1 calc R U P B 1
O1B O 0.2558(15) 0.7591(14) 0.5716(8) 0.206(4) Uani 0.498(7) 1 d D U P B 2
C1B C 0.1527(18) 0.715(2) 0.5101(9) 0.200(4) Uani 0.498(7) 1 d D U P B 2
H1BA H 0.137877 0.639169 0.495414 0.240 Uiso 0.498(7) 1 calc R U P B 2
H1BB H 0.172122 0.754861 0.463622 0.240 Uiso 0.498(7) 1 calc R U P B 2
C2B C 0.0316(18) 0.726(2) 0.5393(10) 0.197(4) Uani 0.498(7) 1 d D U P B 2
H2BA H 0.006321 0.778725 0.511494 0.237 Uiso 0.498(7) 1 calc R U P B 2
H2BB H -0.038663 0.655970 0.531752 0.237 Uiso 0.498(7) 1 calc R U P B 2
C3B C 0.0742(19) 0.765(2) 0.6277(9) 0.190(4) Uani 0.498(7) 1 d D U P B 2
H3BA H 0.013695 0.720097 0.659717 0.228 Uiso 0.498(7) 1 calc R U P B 2
H3BB H 0.082130 0.840483 0.638228 0.228 Uiso 0.498(7) 1 calc R U P B 2
C4B C 0.2063(18) 0.753(2) 0.6461(8) 0.187(4) Uani 0.498(7) 1 d D U P B 2
H4BA H 0.262585 0.811691 0.684858 0.224 Uiso 0.498(7) 1 calc R U P B 2
H4BB H 0.196453 0.683640 0.666664 0.224 Uiso 0.498(7) 1 calc R U P B 2
C40A C 0.4244(8) 0.5411(10) 0.3922(4) 0.104(3) Uani 0.693(11) 1 d D U P A 2
H40C H 0.479432 0.616685 0.407646 0.125 Uiso 0.693(11) 1 calc R U P A 2
H40D H 0.459098 0.494397 0.421104 0.125 Uiso 0.693(11) 1 calc R U P A 2
C41A C 0.2909(9) 0.5223(12) 0.4105(6) 0.127(3) Uani 0.693(11) 1 d D U P A 2
H41C H 0.268761 0.470846 0.450132 0.152 Uiso 0.693(11) 1 calc R U P A 2
H41D H 0.285743 0.590568 0.431034 0.152 Uiso 0.693(11) 1 calc R U P A 2
C42A C 0.2015(8) 0.4776(12) 0.3349(6) 0.122(3) Uani 0.693(11) 1 d D U P A 2
H42C H 0.173102 0.532893 0.313325 0.146 Uiso 0.693(11) 1 calc R U P A 2
H42D H 0.127899 0.415092 0.343284 0.146 Uiso 0.693(11) 1 calc R U P A 2
C43A C 0.2825(6) 0.4443(10) 0.2805(5) 0.100(3) Uani 0.693(11) 1 d D U P A 2
H43C H 0.271202 0.368034 0.283517 0.120 Uiso 0.693(11) 1 calc R U P A 2
H43D H 0.259055 0.454567 0.225846 0.120 Uiso 0.693(11) 1 calc R U P A 2
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'
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
Cl2 Er1 Cl1 168.59(3) . . ?
O1 Er1 Cl1 85.49(7) . . ?
O1 Er1 Cl2 92.75(7) . . ?
O1 Er1 O2 71.94(10) . . ?
O2 Er1 Cl1 87.09(7) . . ?
O2 Er1 Cl2 81.66(7) . . ?
O3 Er1 Cl1 84.91(8) . . ?
O3 Er1 Cl2 89.97(8) . . ?
O3 Er1 O1 143.85(10) . . ?
O3 Er1 O2 72.82(10) . . ?
O3 Er1 N3 80.69(10) . . ?
N2 Er1 Cl1 101.92(7) . . ?
N2 Er1 Cl2 88.85(7) . . ?
N2 Er1 O1 80.18(9) . . ?
N2 Er1 O2 149.96(10) . . ?
N2 Er1 O3 135.94(10) . . ?
N2 Er1 N3 55.40(9) . . ?
N3 Er1 Cl1 96.42(7) . . ?
N3 Er1 Cl2 92.79(7) . . ?
N3 Er1 O1 135.07(9) . . ?
N3 Er1 O2 152.87(10) . . ?
C32 O1 Er1 126.4(3) . . ?
C32 O1 C35 107.5(3) . . ?
C35 O1 Er1 126.1(3) . . ?
C36 O2 Er1 121.7(3) . . ?
C36 O2 C39 108.5(4) . . ?
C39 O2 Er1 129.8(3) . . ?
C40 O3 Er1 123.1(8) . . ?
C43 O3 Er1 126.0(7) . . ?
C43 O3 C40 110.9(10) . . ?
C40A O3 Er1 126.0(4) . . ?
C40A O3 C43A 107.2(5) . . ?
C43A O3 Er1 125.9(3) . . ?
C1 N1 C7 125.7(4) . . ?
C4 N1 C1 109.6(4) . . ?
C4 N1 C7 123.7(4) . . ?
C12 N2 Er1 138.3(2) . . ?
C13 N2 Er1 94.4(2) . . ?
C13 N2 C12 124.0(3) . . ?
C13 N3 Er1 93.63(19) . . ?
C13 N3 C20 123.9(3) . . ?
C20 N3 Er1 140.0(2) . . ?
N1 C1 C5 123.0(4) . . ?
C2 C1 N1 105.8(5) . . ?
C2 C1 C5 131.2(5) . . ?
C1 C2 H2 125.0 . . ?
C1 C2 C3 109.9(5) . . ?
C3 C2 H2 125.0 . . ?
C2 C3 H3 126.1 . . ?
C4 C3 C2 107.7(5) . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C6 124.0(5) . . ?
C3 C4 N1 106.9(5) . . ?
C3 C4 C6 129.0(5) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 118.1(3) . . ?
C8 C7 C12 118.7(4) . . ?
C12 C7 N1 123.2(3) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 C7 123.0(4) . . ?
C9 C8 H8 118.5 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.2(4) . . ?
C12 C11 H11 118.9 . . ?
N2 C12 C7 124.8(3) . . ?
C11 C12 N2 117.4(3) . . ?
C11 C12 C7 117.6(3) . . ?
N2 C13 C14 122.3(3) . . ?
N3 C13 N2 113.5(3) . . ?
N3 C13 C14 123.8(3) . . ?
C15 C14 C13 118.4(3) . . ?
C19 C14 C13 122.5(3) . . ?
C19 C14 C15 119.1(3) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 120.2(4) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 N3 122.9(3) . . ?
C21 C20 C25 120.0(3) . . ?
C25 C20 N3 117.1(3) . . ?
C20 C21 C26 123.9(3) . . ?
C22 C21 C20 118.3(4) . . ?
C22 C21 C26 117.8(4) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(4) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C29 121.3(3) . . ?
C24 C25 C20 118.5(4) . . ?
C24 C25 C29 120.2(4) . . ?
C21 C26 H26 108.2 . . ?
C21 C26 C27 110.7(4) . . ?
C21 C26 C28 111.2(4) . . ?
C27 C26 H26 108.2 . . ?
C27 C26 C28 110.2(4) . . ?
C28 C26 H26 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 107.3 . . ?
C25 C29 C31 113.5(4) . . ?
C30 C29 C25 112.1(4) . . ?
C30 C29 H29 107.3 . . ?
C30 C29 C31 109.0(4) . . ?
C31 C29 H29 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 H32A 109.7 . . ?
O1 C32 H32B 109.7 . . ?
O1 C32 C33 110.0(5) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
C32 C33 C34 104.2(5) . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
C33 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
H34A C34 H34B 109.1 . . ?
C35 C34 C33 103.3(4) . . ?
C35 C34 H34A 111.1 . . ?
C35 C34 H34B 111.1 . . ?
O1 C35 C34 105.9(4) . . ?
O1 C35 H35A 110.5 . . ?
O1 C35 H35B 110.5 . . ?
C34 C35 H35A 110.5 . . ?
C34 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
O2 C36 H36A 109.9 . . ?
O2 C36 H36B 109.9 . . ?
O2 C36 C37 108.8(5) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C36 C37 C38 104.4(5) . . ?
H37A C37 H37B 108.9 . . ?
C38 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
C37 C38 H38A 111.0 . . ?
C37 C38 H38B 111.0 . . ?
C37 C38 C39 104.0(5) . . ?
H38A C38 H38B 109.0 . . ?
C39 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
O2 C39 C38 104.9(4) . . ?
O2 C39 H39A 110.8 . . ?
O2 C39 H39B 110.8 . . ?
C38 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
H39A C39 H39B 108.8 . . ?
O3 C40 H40A 112.0 . . ?
O3 C40 H40B 112.0 . . ?
O3 C40 C41 99.1(10) . . ?
H40A C40 H40B 109.6 . . ?
C41 C40 H40A 112.0 . . ?
C41 C40 H40B 112.0 . . ?
C40 C41 H41A 110.8 . . ?
C40 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 C40 104.8(10) . . ?
C42 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
C41 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C43 C42 C41 103.8(9) . . ?
C43 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
O3 C43 C42 105.2(9) . . ?
O3 C43 H43A 110.7 . . ?
O3 C43 H43B 110.7 . . ?
C42 C43 H43A 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C1A O1A C4A 109.2(12) . . ?
O1A C1A H1AA 112.5 . . ?
O1A C1A H1AB 112.5 . . ?
O1A C1A C2A 96.4(11) . . ?
H1AA C1A H1AB 110.0 . . ?
C2A C1A H1AA 112.5 . . ?
C2A C1A H1AB 112.5 . . ?
C1A C2A H2AA 111.2 . . ?
C1A C2A H2AB 111.2 . . ?
C1A C2A C3A 103.0(9) . . ?
H2AA C2A H2AB 109.1 . . ?
C3A C2A H2AA 111.2 . . ?
C3A C2A H2AB 111.2 . . ?
C2A C3A H3AA 111.3 . . ?
C2A C3A H3AB 111.3 . . ?
H3AA C3A H3AB 109.2 . . ?
C4A C3A C2A 102.4(10) . . ?
C4A C3A H3AA 111.3 . . ?
C4A C3A H3AB 111.3 . . ?
O1A C4A C3A 85.3(13) . . ?
O1A C4A H4AA 114.4 . . ?
O1A C4A H4AB 114.4 . . ?
C3A C4A H4AA 114.4 . . ?
C3A C4A H4AB 114.4 . . ?
H4AA C4A H4AB 111.6 . . ?
C1B O1B C4B 108.5(12) . . ?
O1B C1B H1BA 109.9 . . ?
O1B C1B H1BB 109.9 . . ?
O1B C1B C2B 109.1(11) . . ?
H1BA C1B H1BB 108.3 . . ?
C2B C1B H1BA 109.9 . . ?
C2B C1B H1BB 109.9 . . ?
C1B C2B H2BA 111.1 . . ?
C1B C2B H2BB 111.1 . . ?
H2BA C2B H2BB 109.1 . . ?
C3B C2B C1B 103.3(9) . . ?
C3B C2B H2BA 111.1 . . ?
C3B C2B H2BB 111.1 . . ?
C2B C3B H3BA 110.7 . . ?
C2B C3B H3BB 110.7 . . ?
C2B C3B C4B 105.0(9) . . ?
H3BA C3B H3BB 108.8 . . ?
C4B C3B H3BA 110.7 . . ?
C4B C3B H3BB 110.7 . . ?
O1B C4B C3B 105.3(12) . . ?
O1B C4B H4BA 110.7 . . ?
O1B C4B H4BB 110.7 . . ?
C3B C4B H4BA 110.7 . . ?
C3B C4B H4BB 110.7 . . ?
H4BA C4B H4BB 108.8 . . ?
O3 C40A H40C 110.3 . . ?
O3 C40A H40D 110.3 . . ?
O3 C40A C41A 107.0(6) . . ?
H40C C40A H40D 108.6 . . ?
C41A C40A H40C 110.3 . . ?
C41A C40A H40D 110.3 . . ?
C40A C41A H41C 110.1 . . ?
C40A C41A H41D 110.1 . . ?
H41C C41A H41D 108.4 . . ?
C42A C41A C40A 108.0(6) . . ?
C42A C41A H41C 110.1 . . ?
C42A C41A H41D 110.1 . . ?
C41A C42A H42C 111.2 . . ?
C41A C42A H42D 111.2 . . ?
C41A C42A C43A 102.9(6) . . ?
H42C C42A H42D 109.1 . . ?
C43A C42A H42C 111.2 . . ?
C43A C42A H42D 111.2 . . ?
O3 C43A C42A 106.1(6) . . ?
O3 C43A H43C 110.5 . . ?
O3 C43A H43D 110.5 . . ?
C42A C43A H43C 110.5 . . ?
C42A C43A H43D 110.5 . . ?
H43C C43A H43D 108.7 . . ?
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 Cl1 2.5769(10) . ?
Er1 Cl2 2.5680(9) . ?
Er1 O1 2.413(3) . ?
Er1 O2 2.518(3) . ?
Er1 O3 2.398(3) . ?
Er1 N2 2.387(3) . ?
Er1 N3 2.411(3) . ?
O1 C32 1.428(6) . ?
O1 C35 1.448(5) . ?
O2 C36 1.435(6) . ?
O2 C39 1.463(6) . ?
O3 C40 1.442(9) . ?
O3 C43 1.414(9) . ?
O3 C40A 1.425(6) . ?
O3 C43A 1.478(6) . ?
N1 C1 1.390(5) . ?
N1 C4 1.385(6) . ?
N1 C7 1.422(5) . ?
N2 C12 1.408(4) . ?
N2 C13 1.340(4) . ?
N3 C13 1.327(4) . ?
N3 C20 1.430(4) . ?
C1 C2 1.359(7) . ?
C1 C5 1.466(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(8) . ?
C4 C6 1.492(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.392(5) . ?
C7 C12 1.415(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.402(5) . ?
C13 C14 1.504(5) . ?
C14 C15 1.392(5) . ?
C14 C19 1.378(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.407(5) . ?
C20 C25 1.420(5) . ?
C21 C22 1.396(5) . ?
C21 C26 1.510(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.364(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(6) . ?
C25 C29 1.521(6) . ?
C26 H26 0.9800 . ?
C26 C27 1.537(6) . ?
C26 C28 1.544(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.518(7) . ?
C29 C31 1.532(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.442(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.507(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.499(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.474(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.493(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.518(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.547(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.534(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.533(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
O1A C1A 1.416(9) . ?
O1A C4A 1.447(10) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.495(9) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.564(9) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.548(10) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
O1B C1B 1.412(9) . ?
O1B C4B 1.435(9) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.559(10) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C3B 1.531(9) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C4B 1.566(10) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.515(8) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C41A C42A 1.499(8) . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A C43A 1.523(8) . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?
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 C32 C33 176.4(4) . . . . ?
Er1 O1 C35 C34 164.7(3) . . . . ?
Er1 O2 C36 C37 179.2(4) . . . . ?
Er1 O2 C39 C38 161.6(4) . . . . ?
Er1 O3 C40 C41 137.5(13) . . . . ?
Er1 O3 C43 C42 -148.9(12) . . . . ?
Er1 O3 C40A C41A 168.7(7) . . . . ?
Er1 O3 C43A C42A -159.2(6) . . . . ?
Er1 N2 C12 C7 -137.0(3) . . . . ?
Er1 N2 C12 C11 37.9(5) . . . . ?
Er1 N2 C13 N3 17.0(3) . . . . ?
Er1 N2 C13 C14 -156.6(3) . . . . ?
Er1 N3 C13 N2 -16.8(3) . . . . ?
Er1 N3 C13 C14 156.7(3) . . . . ?
Er1 N3 C20 C21 -84.9(4) . . . . ?
Er1 N3 C20 C25 91.7(4) . . . . ?
O1 C32 C33 C34 19.8(8) . . . . ?
O2 C36 C37 C38 20.9(8) . . . . ?
O3 C40 C41 C42 36(2) . . . . ?
O3 C40A C41A C42A 3.6(14) . . . . ?
N1 C1 C2 C3 -1.7(6) . . . . ?
N1 C7 C8 C9 -177.8(4) . . . . ?
N1 C7 C12 N2 -8.4(5) . . . . ?
N1 C7 C12 C11 176.7(3) . . . . ?
N2 C13 C14 C15 49.7(5) . . . . ?
N2 C13 C14 C19 -131.5(4) . . . . ?
N3 C13 C14 C15 -123.3(4) . . . . ?
N3 C13 C14 C19 55.5(5) . . . . ?
N3 C20 C21 C22 178.0(3) . . . . ?
N3 C20 C21 C26 -0.7(6) . . . . ?
N3 C20 C25 C24 -178.4(4) . . . . ?
N3 C20 C25 C29 2.5(5) . . . . ?
C1 N1 C4 C3 -1.8(5) . . . . ?
C1 N1 C4 C6 178.9(5) . . . . ?
C1 N1 C7 C8 -111.1(4) . . . . ?
C1 N1 C7 C12 71.2(5) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C2 C3 C4 N1 0.8(6) . . . . ?
C2 C3 C4 C6 -180.0(6) . . . . ?
C4 N1 C1 C2 2.1(5) . . . . ?
C4 N1 C1 C5 -176.3(4) . . . . ?
C4 N1 C7 C8 56.0(5) . . . . ?
C4 N1 C7 C12 -121.7(4) . . . . ?
C5 C1 C2 C3 176.6(5) . . . . ?
C7 N1 C1 C2 170.8(4) . . . . ?
C7 N1 C1 C5 -7.7(6) . . . . ?
C7 N1 C4 C3 -170.7(4) . . . . ?
C7 N1 C4 C6 9.9(7) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C8 C7 C12 N2 173.9(3) . . . . ?
C8 C7 C12 C11 -1.0(5) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C10 C11 C12 N2 -173.6(3) . . . . ?
C10 C11 C12 C7 1.6(5) . . . . ?
C12 N2 C13 N3 179.8(3) . . . . ?
C12 N2 C13 C14 6.2(5) . . . . ?
C12 C7 C8 C9 0.0(6) . . . . ?
C13 N2 C12 C7 69.4(4) . . . . ?
C13 N2 C12 C11 -115.7(4) . . . . ?
C13 N3 C20 C21 72.0(5) . . . . ?
C13 N3 C20 C25 -111.4(4) . . . . ?
C13 C14 C15 C16 177.4(4) . . . . ?
C13 C14 C19 C18 -177.6(4) . . . . ?
C14 C15 C16 C17 1.3(7) . . . . ?
C15 C14 C19 C18 1.2(6) . . . . ?
C15 C16 C17 C18 -0.8(8) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
C17 C18 C19 C14 -0.8(7) . . . . ?
C19 C14 C15 C16 -1.5(6) . . . . ?
C20 N3 C13 N2 177.8(3) . . . . ?
C20 N3 C13 C14 -8.7(5) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C20 C21 C26 C27 -123.2(4) . . . . ?
C20 C21 C26 C28 113.9(4) . . . . ?
C20 C25 C29 C30 92.3(5) . . . . ?
C20 C25 C29 C31 -143.6(4) . . . . ?
C21 C20 C25 C24 -1.7(6) . . . . ?
C21 C20 C25 C29 179.2(4) . . . . ?
C21 C22 C23 C24 -1.5(8) . . . . ?
C22 C21 C26 C27 58.1(5) . . . . ?
C22 C21 C26 C28 -64.8(5) . . . . ?
C22 C23 C24 C25 1.3(8) . . . . ?
C23 C24 C25 C20 0.3(7) . . . . ?
C23 C24 C25 C29 179.4(5) . . . . ?
C24 C25 C29 C30 -86.7(5) . . . . ?
C24 C25 C29 C31 37.3(6) . . . . ?
C25 C20 C21 C22 1.5(6) . . . . ?
C25 C20 C21 C26 -177.2(3) . . . . ?
C26 C21 C22 C23 178.8(4) . . . . ?
C32 O1 C35 C34 -16.8(5) . . . . ?
C32 C33 C34 C35 -29.0(7) . . . . ?
C33 C34 C35 O1 28.3(6) . . . . ?
C35 O1 C32 C33 -2.1(7) . . . . ?
C36 O2 C39 C38 -16.3(7) . . . . ?
C36 C37 C38 C39 -30.1(7) . . . . ?
C37 C38 C39 O2 28.6(7) . . . . ?
C39 O2 C36 C37 -2.7(8) . . . . ?
C40 O3 C43 C42 29(2) . . . . ?
C40 C41 C42 C43 -20(3) . . . . ?
C41 C42 C43 O3 -4(2) . . . . ?
C43 O3 C40 C41 -41(2) . . . . ?
O1A C1A C2A C3A 12(2) . . . . ?
C1A O1A C4A C3A 66.8(18) . . . . ?
C1A C2A C3A C4A 26(3) . . . . ?
C2A C3A C4A O1A -50.3(19) . . . . ?
C4A O1A C1A C2A -53(2) . . . . ?
O1B C1B C2B C3B -8(3) . . . . ?
C1B O1B C4B C3B -31(3) . . . . ?
C1B C2B C3B C4B -10(3) . . . . ?
C2B C3B C4B O1B 25(3) . . . . ?
C4B O1B C1B C2B 25(3) . . . . ?
C40A O3 C43A C42A 30.5(10) . . . . ?
C40A C41A C42A C43A 14.4(14) . . . . ?
C41A C42A C43A O3 -26.9(11) . . . . ?
C43A O3 C40A C41A -21.0(11) . . . . ?
