#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:10:37 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558048.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_1558048
loop_
_publ_author_name
'Gálico, Diogo A'
'Ovens, Jeffrey S.'
'Murugesu, Muralee'
_publ_section_title
;
 NIR-to-NIR emission on a water-soluble {Er₆} and
 {Er₃Yb₃} nanosized molecular wheel.
;
_journal_issue                   21
_journal_name_full               Nanoscale
_journal_page_first              11435
_journal_page_last               11439
_journal_paper_doi               10.1039/d0nr02236e
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C36 H93 Er3 N12 O36 Yb3, 7 C H4 O'
_chemical_formula_sum            'C43 H121 Er3 N12 O43 Yb3'
_chemical_formula_weight         2515.41
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2019-10-08 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   16.7567(5)
_cell_length_b                   16.7567(5)
_cell_length_c                   25.0576(8)
_cell_measurement_reflns_used    9522
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.44
_cell_volume                     6093.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            144511
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.456
_diffrn_reflns_theta_min         1.622
_exptl_absorpt_coefficient_mu    6.578
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_description       block
_exptl_crystal_F_000             3663
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Diethyl Ether'
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.861
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6617
_refine_ls_number_restraints     392
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0390P)²+9.2565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6236
_reflns_number_total             6617
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nr02236e2.cif
_cod_data_source_block           S0131
_cod_depositor_comments
'Adding full bibliography for 1558048--1558049.cif.'
_cod_original_cell_volume        6093.2(4)
_cod_database_code               1558048
_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_shelxl_version_number     2018/3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C9 C 0.2430(15) 0.6601(19) 0.1133(10) 0.056(4) Uani 0.1667 1 d D . P A -1
H9A H 0.254290 0.719916 0.126564 0.084 Uiso 0.3333 1 calc R U P A -1
H9B H 0.212351 0.613316 0.141051 0.084 Uiso 0.3333 1 calc R U P A -1
H9C H 0.203482 0.642905 0.081597 0.084 Uiso 0.3333 1 calc R U P A -1
O1 O 0.3322(2) 0.2930(3) 0.07063(13) 0.0453(6) Uani 1 1 d . . . . .
O2 O 0.3942(2) 0.2840(3) -0.00146(13) 0.0499(8) Uani 1 1 d . . . . .
O3 O 0.4805(3) 0.3612(4) 0.0654(2) 0.0812(15) Uani 1 1 d . . . . .
O5 O 0.24632(18) 0.11067(17) -0.04979(8) 0.0291(4) Uani 1 1 d D . . . .
O6 O 0.09313(19) 0.18386(18) -0.04565(9) 0.0301(4) Uani 1 1 d D . . . .
O8 O 0.333333 0.666667 -0.0919(7) 0.176(6) Uani 1 3 d DS T P . .
H8 H 0.360541 0.721240 -0.103049 0.264 Uiso 0.3333 1 calc R U P . .
O9 O 0.333333 0.666667 0.0989(8) 0.095(4) Uani 0.5 3 d DS T P . .
H9BA H 0.329881 0.645796 0.067951 0.143 Uiso 0.1667 1 calc R U P A -1
N1 N 0.4053(3) 0.3143(3) 0.04517(16) 0.0420(7) Uani 1 1 d . . . . .
C8 C 0.333333 0.666667 -0.0322(7) 0.161(7) Uani 1 3 d DS TU P . .
H8A H 0.387539 0.722694 -0.019165 0.241 Uiso 1 1 calc R U . . .
H8B H 0.335155 0.612461 -0.019165 0.241 Uiso 1 1 calc R U . . .
H8C H 0.277306 0.664845 -0.019165 0.241 Uiso 1 1 calc R U . . .
Yb1 Yb 0.22288(2) 0.21401(2) -0.00440(2) 0.02242(3) Uani 0.5 1 d . . P B .
Er1 Er 0.22288(2) 0.21401(2) -0.00440(2) 0.02242(3) Uani 0.5 1 d . . P B .
O4 O 0.29070(2) 0.37237(2) -0.02736(2) 0.0440(12) Uani 0.639(7) 1 d D . P B 1
H4BA H 0.32659(2) 0.42997(2) -0.00998(2) 0.066 Uiso 0.639(7) 1 d D U P B 1
O7A O 0.1552(16) 0.6207(16) 0.0208(9) 0.075(2) Uani 0.245(10) 1 d D . P A 1
H7CA H 0.164484 0.583188 0.003450 0.112 Uiso 0.245(10) 1 calc R U P A 1
N2 N 0.2476(4) 0.2494(3) -0.10718(18) 0.0274(7) Uani 0.639(7) 1 d D . P B 1
C1 C 0.3261(5) 0.3428(5) -0.1142(3) 0.0442(14) Uani 0.639(7) 1 d D . P B 1
H1A H 0.328927 0.361391 -0.152001 0.053 Uiso 0.639(7) 1 calc R U P B 1
H1AB H 0.383781 0.342631 -0.105998 0.053 Uiso 0.639(7) 1 calc R U P B 1
C2 C 0.3194(5) 0.4126(4) -0.07874(11) 0.0453(15) Uani 0.639(7) 1 d D . P B 1
H2A H 0.380118 0.469743 -0.076364 0.054 Uiso 0.639(7) 1 calc R U P B 1
H2AB H 0.274322 0.428383 -0.093620 0.054 Uiso 0.639(7) 1 calc R U P B 1
C3 C 0.2671(4) 0.1812(4) -0.1328(2) 0.0330(9) Uani 0.639(7) 1 d D . P B 1
H3A H 0.310968 0.211064 -0.162582 0.040 Uiso 0.639(7) 1 calc R U P B 1
H3AB H 0.209319 0.130256 -0.147755 0.040 Uiso 0.639(7) 1 calc R U P B 1
C4 C 0.3072(4) 0.1429(4) -0.0934(2) 0.0311(9) Uani 0.639(7) 1 d D . P B 1
H4A H 0.312547 0.091957 -0.109625 0.037 Uiso 0.639(7) 1 calc R U P B 1
H4AB H 0.369155 0.191507 -0.081771 0.037 Uiso 0.639(7) 1 calc R U P B 1
C5 C 0.1621(4) 0.2396(4) -0.1282(2) 0.0314(10) Uani 0.639(7) 1 d D . P B 1
H5A H 0.157984 0.226617 -0.166968 0.038 Uiso 0.639(7) 1 calc R U P B 1
H5AB H 0.161673 0.298040 -0.123118 0.038 Uiso 0.639(7) 1 calc R U P B 1
C6 C 0.0794(5) 0.1617(5) -0.0999(2) 0.0319(12) Uani 0.639(7) 1 d D . P B 1
H6A H 0.021453 0.157579 -0.112455 0.038 Uiso 0.639(7) 1 calc R U P B 1
H6AB H 0.076395 0.102061 -0.106656 0.038 Uiso 0.639(7) 1 calc R U P B 1
C7A C 0.170(3) 0.613(3) 0.0776(12) 0.075(2) Uani 0.245(10) 1 d D . P A 1
H7AA H 0.210004 0.674309 0.092491 0.112 Uiso 0.245(10) 1 calc R U P A 1
H7AB H 0.199074 0.575067 0.082189 0.112 Uiso 0.245(10) 1 calc R U P A 1
H7AC H 0.110537 0.583718 0.096240 0.112 Uiso 0.245(10) 1 calc R U P A 1
O4A O 0.28488(2) 0.37971(2) -0.00984(2) 0.045(2) Uani 0.361(7) 1 d D U P B 2
H4BB H 0.31967(2) 0.43844(2) 0.00651(2) 0.067 Uiso 0.361(7) 1 d D U P B 2
O7 O 0.1927(9) 0.6724(9) 0.0393(6) 0.075(2) Uani 0.421(10) 1 d D . P A 2
H7 H 0.196166 0.719953 0.052807 0.112 Uiso 0.421(10) 1 calc R U P A 2
N2A N 0.2763(6) 0.2750(6) -0.0953(4) 0.0296(12) Uani 0.361(7) 1 d D . P B 2
C1A C 0.3397(9) 0.3751(8) -0.0971(5) 0.044(2) Uani 0.361(7) 1 d D . P B 2
H1AA H 0.345961 0.397528 -0.134226 0.053 Uiso 0.361(7) 1 calc R U P B 2
H1AC H 0.401330 0.389597 -0.084154 0.053 Uiso 0.361(7) 1 calc R U P B 2
C2A C 0.3018(8) 0.4221(7) -0.06204(11) 0.049(2) Uani 0.361(7) 1 d D . P B 2
H2AA H 0.346779 0.488857 -0.059400 0.059 Uiso 0.361(7) 1 calc R U P B 2
H2AC H 0.243831 0.414315 -0.077307 0.059 Uiso 0.361(7) 1 calc R U P B 2
C3A C 0.3223(8) 0.2272(7) -0.1166(4) 0.0384(19) Uani 0.361(7) 1 d D . P B 2
H3AA H 0.383993 0.252794 -0.100038 0.046 Uiso 0.361(7) 1 calc R U P B 2
H3AC H 0.330937 0.237716 -0.155564 0.046 Uiso 0.361(7) 1 calc R U P B 2
C4A C 0.2672(9) 0.1251(7) -0.1058(3) 0.036(2) Uani 0.361(7) 1 d D . P B 2
H4AA H 0.209445 0.097193 -0.126785 0.044 Uiso 0.361(7) 1 calc R U P B 2
H4AC H 0.303088 0.095395 -0.116589 0.044 Uiso 0.361(7) 1 calc R U P B 2
C5A C 0.1941(8) 0.2532(10) -0.1255(5) 0.043(2) Uani 0.361(7) 1 d D . P B 2
H5AA H 0.201152 0.235046 -0.162012 0.051 Uiso 0.361(7) 1 calc R U P B 2
H5AC H 0.189683 0.309799 -0.128577 0.051 Uiso 0.361(7) 1 calc R U P B 2
C6A C 0.1038(9) 0.1768(10) -0.1022(4) 0.0339(19) Uani 0.361(7) 1 d D . P B 2
H6AA H 0.051929 0.177145 -0.120839 0.041 Uiso 0.361(7) 1 calc R U P B 2
H6AC H 0.099589 0.116731 -0.109537 0.041 Uiso 0.361(7) 1 calc R U P B 2
C7 C 0.1483(15) 0.5969(16) 0.0764(9) 0.075(2) Uani 0.421(10) 1 d D . P A 2
H7A H 0.186105 0.610897 0.108624 0.112 Uiso 0.421(10) 1 calc R U P A 2
H7B H 0.141102 0.540641 0.059840 0.112 Uiso 0.421(10) 1 calc R U P A 2
H7C H 0.087556 0.587717 0.085886 0.112 Uiso 0.421(10) 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'
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'
Yb Yb -0.3850 5.5486 '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'
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
C7A C9 O9 117(3) . . ?
N1 O1 Er1 96.9(2) . . ?
N1 O2 Er1 96.9(2) . . ?
C4 O5 Yb1 128.1(3) . 11 ?
C4A O5 Yb1 132.0(4) . 11 ?
C4 O5 Er1 117.8(3) . . ?
C4A O5 Er1 118.9(4) . . ?
Yb1 O5 Er1 108.72(8) 11 . ?
C6 O6 Yb1 125.7(4) . 12 ?
C6A O6 Yb1 134.8(6) . 12 ?
C6 O6 Er1 121.6(3) . . ?
C6A O6 Er1 109.1(6) . . ?
Yb1 O6 Er1 111.36(9) 12 . ?
O3 N1 O2 123.2(4) . . ?
O3 N1 O1 121.3(4) . . ?
O2 N1 O1 115.5(3) . . ?
O3 N1 Er1 175.6(4) . . ?
O2 N1 Er1 58.0(2) . . ?
O1 N1 Er1 57.7(2) . . ?
O6 Er1 O6 104.58(14) 11 . ?
O6 Er1 O5 87.62(9) 11 12 ?
O6 Er1 O5 69.91(8) . 12 ?
O6 Er1 O5 69.80(9) 11 . ?
O6 Er1 O5 96.69(9) . . ?
O5 Er1 O5 150.34(12) 12 . ?
O6 Er1 O4 158.55(7) 11 . ?
O6 Er1 O4 90.49(7) . . ?
O5 Er1 O4 83.28(7) 12 . ?
O5 Er1 O4 124.28(6) . . ?
O6 Er1 O4A 148.58(6) 11 . ?
O6 Er1 O4A 92.54(7) . . ?
O5 Er1 O4A 73.59(7) 12 . ?
O5 Er1 O4A 134.92(6) . . ?
O6 Er1 N2A 141.5(2) 11 . ?
O6 Er1 N2A 77.1(2) . . ?
O5 Er1 N2A 126.89(18) 12 . ?
O5 Er1 N2A 71.85(19) . . ?
O4A Er1 N2A 67.5(2) . . ?
O6 Er1 O1 82.18(11) 11 . ?
O6 Er1 O1 147.76(10) . . ?
O5 Er1 O1 79.07(10) 12 . ?
O5 Er1 O1 114.98(11) . . ?
O4 Er1 O1 77.05(9) . . ?
O4A Er1 O1 69.85(9) . . ?
N2A Er1 O1 117.2(3) . . ?
O6 Er1 O2 98.89(11) 11 . ?
O6 Er1 O2 151.92(10) . . ?
O5 Er1 O2 126.93(10) 12 . ?
O5 Er1 O2 77.04(11) . . ?
O4 Er1 O2 71.81(9) . . ?
O4A Er1 O2 74.44(9) . . ?
N2A Er1 O2 74.9(2) . . ?
O1 Er1 O2 50.40(10) . . ?
O6 Er1 N2 134.74(13) 11 . ?
O6 Er1 N2 67.80(13) . . ?
O5 Er1 N2 125.81(12) 12 . ?
O5 Er1 N2 67.18(12) . . ?
O4 Er1 N2 65.02(11) . . ?
O1 Er1 N2 128.91(14) . . ?
O2 Er1 N2 84.76(14) . . ?
O6 Er1 N1 91.81(10) 11 . ?
O6 Er1 N1 161.52(11) . . ?
O5 Er1 N1 102.90(10) 12 . ?
O5 Er1 N1 96.98(10) . . ?
O4 Er1 N1 71.51(8) . . ?
O4A Er1 N1 68.98(8) . . ?
N2A Er1 N1 95.5(2) . . ?
O1 Er1 N1 25.38(11) . . ?
O2 Er1 N1 25.09(11) . . ?
N2 Er1 N1 106.54(14) . . ?
O6 Er1 Yb1 99.49(7) 11 12 ?
O6 Er1 Yb1 34.25(6) . 12 ?
O5 Er1 Yb1 35.76(6) 12 12 ?
O5 Er1 Yb1 127.44(7) . 12 ?
O4 Er1 Yb1 84.304(8) . 12 ?
O4A Er1 Yb1 79.952(10) . 12 ?
N2A Er1 Yb1 101.38(18) . 12 ?
O1 Er1 Yb1 114.00(8) . 12 ?
O2 Er1 Yb1 153.54(9) . 12 ?
N2 Er1 Yb1 95.56(11) . 12 ?
N1 Er1 Yb1 135.42(8) . 12 ?
C2 O4 Er1 127.5(2) . . ?
C5 N2 C1 112.5(5) . . ?
C5 N2 C3 109.9(5) . . ?
C1 N2 C3 110.2(5) . . ?
C5 N2 Er1 107.1(3) . . ?
C1 N2 Er1 108.3(4) . . ?
C3 N2 Er1 108.8(3) . . ?
N2 C1 C2 112.3(5) . . ?
O4 C2 C1 107.6(5) . . ?
N2 C3 C4 111.2(4) . . ?
O5 C4 C3 106.3(4) . . ?
N2 C5 C6 110.4(5) . . ?
O6 C6 C5 105.5(5) . . ?
C9 C7A O7A 135(3) . . ?
C2A O4A Er1 118.5(4) . . ?
C5A N2A C3A 111.5(10) . . ?
C5A N2A C1A 109.0(9) . . ?
C3A N2A C1A 109.6(8) . . ?
C5A N2A Er1 106.0(6) . . ?
C3A N2A Er1 106.9(6) . . ?
C1A N2A Er1 113.9(7) . . ?
N2A C1A C2A 108.9(9) . . ?
O4A C2A C1A 107.4(9) . . ?
N2A C3A C4A 111.4(8) . . ?
O5 C4A C3A 109.0(8) . . ?
N2A C5A C6A 115.4(9) . . ?
O6 C6A C5A 114.8(9) . . ?
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
C9 C7A 1.40(4) . ?
C9 O9 1.506(18) . ?
O1 N1 1.264(5) . ?
O1 Er1 2.493(3) . ?
O2 N1 1.250(5) . ?
O2 Er1 2.502(3) . ?
O3 N1 1.213(6) . ?
O5 C4 1.405(5) . ?
O5 C4A 1.438(8) . ?
O5 Yb1 2.251(2) 11 ?
O5 Er1 2.264(2) . ?
O6 C6 1.398(6) . ?
O6 C6A 1.440(9) . ?
O6 Yb1 2.217(2) 12 ?
O6 Er1 2.225(3) . ?
O8 C8 1.495(16) . ?
N1 Er1 2.928(4) . ?
Er1 O4 2.37671(15) . ?
Er1 O4A 2.43358(16) . ?
Er1 N2A 2.473(8) . ?
Er1 N2 2.629(4) . ?
O4 C2 1.421(4) . ?
O7A C7A 1.462(19) . ?
N2 C5 1.458(7) . ?
N2 C1 1.467(7) . ?
N2 C3 1.481(7) . ?
C1 C2 1.518(9) . ?
C3 C4 1.507(7) . ?
C5 C6 1.522(8) . ?
O4A C2A 1.447(6) . ?
O7 C7 1.442(16) . ?
N2A C5A 1.449(11) . ?
N2A C3A 1.464(10) . ?
N2A C1A 1.470(11) . ?
C1A C2A 1.514(12) . ?
C3A C4A 1.507(12) . ?
C5A C6A 1.528(12) . ?
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
C8 H8A O7A 0.98 2.06 2.99(2) 160.0 3_565 yes
C8 H8A O7 0.98 2.09 3.000(17) 154.4 3_565 yes
C8 H8B O7A 0.98 2.06 2.99(2) 160.0 2_665 yes
C8 H8B O7 0.98 2.09 3.000(17) 154.4 2_665 yes
C8 H8C O7A 0.98 2.06 2.99(2) 160.0 . yes
C8 H8C O7 0.98 2.09 3.000(17) 154.4 . yes
O4 H4BA O7A 0.9500(0) 1.702(19) 2.647(19) 173.0(8) 2_665 yes
O7A H7CA O3 0.84 2.28 3.02(3) 147.1 12 yes
C2 H2A O3 0.99 2.63 3.607(8) 167.3 10_665 yes
C4 H4A O1 0.99 2.27 2.995(7) 128.7 11 yes
C4 H4AB O2 0.99 2.44 3.093(7) 122.7 . yes
C6 H6A O5 0.99 2.59 3.244(8) 123.9 2 yes
O4A H4BB O7 0.9500(0) 1.546(12) 2.426(11) 152.1(5) 2_665 yes
C2A H2AC N1 0.99 2.62 3.426(13) 139.1 12 yes
C3A H3AA O2 0.99 2.51 3.088(13) 116.7 . yes
C4A H4AC O1 0.99 2.46 3.119(11) 123.5 11 yes
C7 H7A O9 0.98 2.17 2.77(2) 118.0 . yes
C7 H7B O2 0.98 2.68 3.65(3) 170.9 12 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 O2 N1 O3 -175.0(5) . . . . ?
Er1 O2 N1 O1 5.0(4) . . . . ?
Er1 O1 N1 O3 175.0(5) . . . . ?
Er1 O1 N1 O2 -5.0(4) . . . . ?
C5 N2 C1 C2 69.9(7) . . . . ?
C3 N2 C1 C2 -167.2(5) . . . . ?
Er1 N2 C1 C2 -48.3(7) . . . . ?
Er1 O4 C2 C1 -16.5(7) . . . . ?
N2 C1 C2 O4 43.3(8) . . . . ?
C5 N2 C3 C4 -141.8(5) . . . . ?
C1 N2 C3 C4 93.7(6) . . . . ?
Er1 N2 C3 C4 -24.9(5) . . . . ?
Yb1 O5 C4 C3 148.1(3) 11 . . . ?
Er1 O5 C4 C3 -60.9(5) . . . . ?
N2 C3 C4 O5 53.0(6) . . . . ?
C1 N2 C5 C6 -154.8(5) . . . . ?
C3 N2 C5 C6 82.1(5) . . . . ?
Er1 N2 C5 C6 -35.9(5) . . . . ?
Yb1 O6 C6 C5 112.1(5) 12 . . . ?
Er1 O6 C6 C5 -53.8(6) . . . . ?
N2 C5 C6 O6 56.6(7) . . . . ?
O9 C9 C7A O7A -56(7) . . . . ?
C5A N2A C1A C2A 72.8(12) . . . . ?
C3A N2A C1A C2A -164.9(9) . . . . ?
Er1 N2A C1A C2A -45.3(11) . . . . ?
Er1 O4A C2A C1A -38.9(10) . . . . ?
N2A C1A C2A O4A 53.5(12) . . . . ?
C5A N2A C3A C4A -70.3(12) . . . . ?
C1A N2A C3A C4A 168.9(10) . . . . ?
Er1 N2A C3A C4A 45.0(11) . . . . ?
Yb1 O5 C4A C3A -155.3(6) 11 . . . ?
Er1 O5 C4A C3A 33.2(11) . . . . ?
N2A C3A C4A O5 -52.7(13) . . . . ?
C3A N2A C5A C6A 96.5(12) . . . . ?
C1A N2A C5A C6A -142.4(11) . . . . ?
Er1 N2A C5A C6A -19.4(12) . . . . ?
Yb1 O6 C6A C5A 106.6(10) 12 . . . ?
Er1 O6 C6A C5A -46.0(13) . . . . ?
N2A C5A C6A O6 45.7(16) . . . . ?
