#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:43:19 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/83/7048386.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_7048386
loop_
_publ_author_name
'Wu, Dong-Fang'
'Liu, Zhen'
'Ren, Peng'
'Liu, Xiao-He'
'Wang, Ning'
'Cui, Jian-Zhong'
'Gao, Hong-Ling'
_publ_section_title
;
 A new family of dinuclear lanthanide complexes constructed from an
 8-hydroxyquinoline Schiff base and β-diketone: magnetic properties and
 near-infrared luminescence.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1392
_journal_page_last               1403
_journal_paper_doi               10.1039/c8dt04384a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C92 H64 Er2 N6 O14'
_chemical_formula_sum            'C92 H64 Er2 N6 O14'
_chemical_formula_weight         1812.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2018-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-31 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                96.00
_cell_angle_beta                 107.701(2)
_cell_angle_gamma                108.980(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9705(14)
_cell_length_b                   13.7299(15)
_cell_length_c                   14.1740(15)
_cell_measurement_reflns_used    6348
_cell_measurement_temperature    128
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1873.6(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      128.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20607
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.028
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB(Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.763
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0300
_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)+(0.0628P)²+1.1628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6349
_reflns_number_total             6525
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04384a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7048384--7048389.cif.'
_cod_database_code               7048386
_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   0.739
_shelx_estimated_absorpt_t_min   0.656
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46)
;
_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
Er1 Er -0.17782(2) 0.44847(2) 0.39431(2) 0.01662(8) Uani 1 1 d .
O1 O 0.0563(2) 0.51972(17) 0.42775(16) 0.0189(5) Uani 1 1 d .
O2 O 0.5915(3) 0.7049(3) 1.1869(2) 0.0446(7) Uani 1 1 d .
O3 O 0.6948(3) 0.8636(3) 1.1752(2) 0.0512(8) Uani 1 1 d .
O4 O -0.1723(2) 0.60679(17) 0.47130(17) 0.0221(5) Uani 1 1 d .
O5 O -0.1822(2) 0.55707(18) 0.28102(17) 0.0239(5) Uani 1 1 d .
O6 O -0.2063(2) 0.34077(18) 0.24953(17) 0.0223(5) Uani 1 1 d .
O7 O -0.2192(2) 0.28140(18) 0.42279(17) 0.0224(5) Uani 1 1 d .
N1 N 0.3351(3) 0.5875(2) 0.5108(2) 0.0178(5) Uani 1 1 d .
N2 N 0.4461(3) 0.6278(2) 0.7143(2) 0.0233(6) Uani 1 1 d .
N3 N 0.6284(3) 0.7692(3) 1.1383(2) 0.0342(7) Uani 1 1 d .
C1 C 0.2752(3) 0.5662(2) 0.4084(2) 0.0190(6) Uani 1 1 d .
C2 C 0.1273(4) 0.5311(3) 0.3660(3) 0.0188(7) Uani 1 1 d .
C3 C 0.0681(3) 0.5106(3) 0.2612(3) 0.0227(7) Uani 1 1 d .
H3 H -0.029319 0.488378 0.230397 0.027 Uiso 1 1 calc R
C4 C 0.1476(4) 0.5217(3) 0.1991(3) 0.0280(8) Uani 1 1 d .
H4 H 0.102482 0.505963 0.127442 0.034 Uiso 1 1 calc R
C5 C 0.2890(4) 0.5547(3) 0.2391(3) 0.0295(8) Uani 1 1 d .
H5 H 0.340782 0.561476 0.195596 0.035 Uiso 1 1 calc R
C6 C 0.3560(3) 0.5782(3) 0.3448(3) 0.0235(7) Uani 1 1 d .
C7 C 0.5010(4) 0.6137(3) 0.3935(3) 0.0244(8) Uani 1 1 d .
H7 H 0.558319 0.621296 0.354023 0.029 Uiso 1 1 calc R
C8 C 0.5588(4) 0.6372(3) 0.4972(3) 0.0258(7) Uani 1 1 d .
H8 H 0.656223 0.662754 0.530666 0.031 Uiso 1 1 calc R
C9 C 0.4709(4) 0.6226(3) 0.5533(3) 0.0224(7) Uani 1 1 d .
C10 C 0.5267(3) 0.6476(3) 0.6646(3) 0.0233(7) Uani 1 1 d .
H10 H 0.623735 0.678921 0.699881 0.028 Uiso 1 1 calc R
C11 C 0.5035(4) 0.6631(3) 0.8219(3) 0.0239(7) Uani 1 1 d .
C12 C 0.5877(4) 0.7686(3) 0.8682(3) 0.0309(8) Uani 1 1 d .
H12 H 0.614505 0.816791 0.828036 0.037 Uiso 1 1 calc R
C13 C 0.6322(4) 0.8030(3) 0.9720(3) 0.0321(8) Uani 1 1 d .
H13 H 0.691336 0.874399 1.004164 0.038 Uiso 1 1 calc R
C14 C 0.5895(4) 0.7322(3) 1.0283(3) 0.0281(8) Uani 1 1 d .
C15 C 0.5076(4) 0.6274(3) 0.9846(3) 0.0322(8) Uani 1 1 d .
H15 H 0.481938 0.579885 1.025580 0.039 Uiso 1 1 calc R
C16 C 0.4633(4) 0.5920(3) 0.8808(3) 0.0295(8) Uani 1 1 d .
H16 H 0.406075 0.520011 0.849502 0.035 Uiso 1 1 calc R
C17 C -0.0775(4) 0.7472(3) 0.6516(3) 0.0302(8) Uani 1 1 d .
H17 H -0.110232 0.673546 0.649255 0.036 Uiso 1 1 calc R
C18 C -0.0392(5) 0.8190(4) 0.7421(3) 0.0362(9) Uani 1 1 d .
H18 H -0.047411 0.794469 0.800927 0.043 Uiso 1 1 calc R
C19 C 0.0109(4) 0.9261(3) 0.7462(3) 0.0399(9) Uani 1 1 d .
H19 H 0.037577 0.975314 0.808063 0.048 Uiso 1 1 calc R
C20 C 0.0222(5) 0.9615(3) 0.6615(3) 0.0413(10) Uani 1 1 d .
H20 H 0.057551 1.035316 0.664821 0.050 Uiso 1 1 calc R
C21 C -0.0179(4) 0.8899(3) 0.5703(3) 0.0327(8) Uani 1 1 d .
H21 H -0.010609 0.915231 0.511606 0.039 Uiso 1 1 calc R
C22 C -0.0683(3) 0.7823(3) 0.5643(3) 0.0239(7) Uani 1 1 d .
C23 C -0.1101(3) 0.7004(3) 0.4686(3) 0.0217(7) Uani 1 1 d .
C24 C -0.0807(4) 0.7292(3) 0.3837(3) 0.0254(7) Uani 1 1 d .
H24 H -0.031072 0.801626 0.388064 0.030 Uiso 1 1 calc R
C25 C -0.1208(3) 0.6566(3) 0.2934(3) 0.0241(7) Uani 1 1 d .
C26 C -0.0946(4) 0.6937(3) 0.2026(3) 0.0263(7) Uani 1 1 d .
C27 C -0.0083(5) 0.7960(3) 0.2089(3) 0.0389(9) Uani 1 1 d .
H27 H 0.036498 0.845431 0.272644 0.047 Uiso 1 1 calc R
C28 C 0.0130(6) 0.8267(4) 0.1230(4) 0.0508(12) Uani 1 1 d .
H28 H 0.072336 0.896891 0.128575 0.061 Uiso 1 1 calc R
C29 C -0.0504(5) 0.7571(4) 0.0305(4) 0.0490(12) Uani 1 1 d .
H29 H -0.035543 0.778671 -0.027916 0.059 Uiso 1 1 calc R
C30 C -0.1366(5) 0.6547(4) 0.0226(3) 0.0443(11) Uani 1 1 d .
H30 H -0.181400 0.605950 -0.041456 0.053 Uiso 1 1 calc R
C31 C -0.1575(4) 0.6233(3) 0.1085(3) 0.0349(9) Uani 1 1 d .
H31 H -0.215730 0.552728 0.102599 0.042 Uiso 1 1 calc R
C32 C -0.2467(4) 0.2886(3) 0.0485(3) 0.0293(8) Uani 1 1 d .
H32 H -0.208439 0.360640 0.083759 0.035 Uiso 1 1 calc R
C33 C -0.2714(4) 0.2642(3) -0.0553(3) 0.0371(9) Uani 1 1 d .
H33 H -0.247870 0.319347 -0.089599 0.045 Uiso 1 1 calc R
C34 C -0.3296(4) 0.1610(3) -0.1079(3) 0.0380(9) Uani 1 1 d .
H34 H -0.350740 0.144158 -0.179197 0.046 Uiso 1 1 calc R
C35 C -0.3572(6) 0.0816(4) -0.0558(3) 0.0490(12) Uani 1 1 d .
H35 H -0.394568 0.009735 -0.091326 0.059 Uiso 1 1 calc R
C36 C -0.3310(5) 0.1057(3) 0.0469(3) 0.0420(11) Uani 1 1 d .
H36 H -0.350277 0.050091 0.081358 0.050 Uiso 1 1 calc R
C37 C -0.2767(4) 0.2100(3) 0.1011(3) 0.0249(7) Uani 1 1 d .
C38 C -0.2559(3) 0.2411(3) 0.2111(2) 0.0207(7) Uani 1 1 d .
C39 C -0.2918(4) 0.1641(3) 0.2648(3) 0.0254(7) Uani 1 1 d .
H39 H -0.334576 0.092074 0.229207 0.031 Uiso 1 1 calc R
C40 C -0.2678(3) 0.1877(3) 0.3695(3) 0.0203(7) Uani 1 1 d .
C41 C -0.3001(3) 0.1005(3) 0.4244(3) 0.0253(7) Uani 1 1 d .
C42 C -0.3351(4) -0.0053(3) 0.3797(3) 0.0338(8) Uani 1 1 d .
H42 H -0.342553 -0.024324 0.311172 0.041 Uiso 1 1 calc R
C43 C -0.3593(5) -0.0829(3) 0.4350(4) 0.0452(11) Uani 1 1 d .
H43 H -0.382014 -0.154503 0.404430 0.054 Uiso 1 1 calc R
C44 C -0.3504(5) -0.0562(3) 0.5336(3) 0.0442(10) Uani 1 1 d .
H44 H -0.367317 -0.109365 0.571108 0.053 Uiso 1 1 calc R
C45 C -0.3169(5) 0.0474(3) 0.5782(3) 0.0419(10) Uani 1 1 d .
H45 H -0.311530 0.065422 0.646296 0.050 Uiso 1 1 calc R
C46 C -0.2910(4) 0.1259(3) 0.5245(3) 0.0310(8) Uani 1 1 d .
H46 H -0.266858 0.197327 0.556327 0.037 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'
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
O1 Er1 Er1 36.02(5) . 2_566
O1 Er1 Er1 34.65(5) 2_566 2_566
O1 Er1 O1 70.66(8) . 2_566
O1 Er1 N1 68.10(8) 2_566 2_566
O1 Er1 N1 138.43(8) . 2_566
O1 Er1 N2 158.05(9) . 2_566
O1 Er1 N2 131.26(8) 2_566 2_566
O4 Er1 Er1 79.50(6) . 2_566
O4 Er1 O1 71.73(8) . 2_566
O4 Er1 O1 91.25(8) . .
O4 Er1 O5 70.94(8) . .
O4 Er1 N1 71.25(8) . 2_566
O4 Er1 N2 95.26(8) . 2_566
O5 Er1 Er1 110.19(6) . 2_566
O5 Er1 O1 82.47(8) . .
O5 Er1 O1 132.89(8) . 2_566
O5 Er1 N1 123.26(8) . 2_566
O5 Er1 N2 79.92(8) . 2_566
O6 Er1 Er1 117.06(6) . 2_566
O6 Er1 O1 137.55(8) . 2_566
O6 Er1 O1 89.53(8) . .
O6 Er1 O4 148.16(8) . .
O6 Er1 O5 77.62(8) . .
O6 Er1 O7 72.36(8) . .
O6 Er1 N1 125.19(8) . 2_566
O6 Er1 N2 74.00(9) . 2_566
O7 Er1 Er1 90.62(6) . 2_566
O7 Er1 O1 76.87(8) . 2_566
O7 Er1 O1 104.64(8) . .
O7 Er1 O4 137.55(8) . .
O7 Er1 O5 148.98(8) . .
O7 Er1 N1 70.92(8) . 2_566
O7 Er1 N2 84.44(8) . 2_566
N1 Er1 Er1 102.61(6) 2_566 2_566
N1 Er1 N2 63.28(9) 2_566 2_566
N2 Er1 Er1 165.88(6) 2_566 2_566
Er1 O1 Er1 109.34(8) . 2_566
C2 O1 Er1 131.2(2) . .
C2 O1 Er1 118.8(2) . 2_566
C23 O4 Er1 131.7(2) . .
C25 O5 Er1 131.6(2) . .
C38 O6 Er1 137.3(2) . .
C40 O7 Er1 137.1(2) . .
C1 N1 Er1 116.3(2) . 2_566
C9 N1 Er1 124.2(2) . 2_566
C9 N1 C1 119.5(3) . .
C10 N2 Er1 116.2(2) . 2_566
C10 N2 C11 118.6(3) . .
C11 N2 Er1 124.4(2) . 2_566
O2 N3 O3 124.0(3) . .
O2 N3 C14 118.4(3) . .
O3 N3 C14 117.6(3) . .
N1 C1 C2 117.4(3) . .
N1 C1 C6 121.3(3) . .
C6 C1 C2 121.3(3) . .
O1 C2 C1 119.3(3) . .
O1 C2 C3 124.2(3) . .
C3 C2 C1 116.5(3) . .
C2 C3 H3 119.0 . .
C2 C3 C4 122.0(3) . .
C4 C3 H3 119.0 . .
C3 C4 H4 119.1 . .
C5 C4 C3 121.8(3) . .
C5 C4 H4 119.1 . .
C4 C5 H5 120.4 . .
C4 C5 C6 119.3(3) . .
C6 C5 H5 120.4 . .
C5 C6 C1 119.2(3) . .
C5 C6 C7 123.6(3) . .
C7 C6 C1 117.2(3) . .
C6 C7 H7 119.9 . .
C8 C7 C6 120.1(3) . .
C8 C7 H7 119.9 . .
C7 C8 H8 120.8 . .
C7 C8 C9 118.5(3) . .
C9 C8 H8 120.8 . .
N1 C9 C8 123.3(3) . .
N1 C9 C10 115.7(3) . .
C8 C9 C10 121.1(3) . .
N2 C10 C9 120.5(3) . .
N2 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C12 C11 N2 121.2(3) . .
C12 C11 C16 120.1(3) . .
C16 C11 N2 118.5(3) . .
C11 C12 H12 119.9 . .
C13 C12 C11 120.2(4) . .
C13 C12 H12 119.9 . .
C12 C13 H13 120.6 . .
C12 C13 C14 118.8(4) . .
C14 C13 H13 120.6 . .
C13 C14 N3 119.5(3) . .
C15 C14 N3 118.3(3) . .
C15 C14 C13 122.1(3) . .
C14 C15 H15 120.3 . .
C14 C15 C16 119.5(4) . .
C16 C15 H15 120.3 . .
C11 C16 H16 120.3 . .
C15 C16 C11 119.3(3) . .
C15 C16 H16 120.3 . .
C18 C17 H17 119.7 . .
C18 C17 C22 120.6(4) . .
C22 C17 H17 119.7 . .
C17 C18 H18 120.1 . .
C19 C18 C17 119.8(4) . .
C19 C18 H18 120.1 . .
C18 C19 H19 119.9 . .
C20 C19 C18 120.1(4) . .
C20 C19 H19 119.9 . .
C19 C20 H20 119.9 . .
C19 C20 C21 120.3(4) . .
C21 C20 H20 119.9 . .
C20 C21 H21 119.7 . .
C22 C21 C20 120.6(4) . .
C22 C21 H21 119.7 . .
C17 C22 C23 118.1(3) . .
C21 C22 C17 118.5(3) . .
C21 C22 C23 123.4(3) . .
O4 C23 C22 115.4(3) . .
O4 C23 C24 123.5(3) . .
C24 C23 C22 121.2(3) . .
C23 C24 H24 118.6 . .
C25 C24 C23 122.9(3) . .
C25 C24 H24 118.6 . .
O5 C25 C24 123.6(3) . .
O5 C25 C26 116.1(3) . .
C24 C25 C26 120.2(3) . .
C27 C26 C25 122.7(3) . .
C31 C26 C25 119.2(3) . .
C31 C26 C27 118.1(4) . .
C26 C27 H27 119.7 . .
C28 C27 C26 120.7(4) . .
C28 C27 H27 119.7 . .
C27 C28 H28 119.6 . .
C29 C28 C27 120.7(4) . .
C29 C28 H28 119.6 . .
C28 C29 H29 120.2 . .
C28 C29 C30 119.5(4) . .
C30 C29 H29 120.2 . .
C29 C30 H30 120.0 . .
C29 C30 C31 120.1(4) . .
C31 C30 H30 120.0 . .
C26 C31 C30 120.9(4) . .
C26 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
C33 C32 H32 119.4 . .
C37 C32 H32 119.4 . .
C37 C32 C33 121.3(3) . .
C32 C33 H33 119.9 . .
C34 C33 C32 120.2(4) . .
C34 C33 H33 119.9 . .
C33 C34 H34 120.4 . .
C33 C34 C35 119.1(4) . .
C35 C34 H34 120.4 . .
C34 C35 H35 119.7 . .
C36 C35 C34 120.6(4) . .
C36 C35 H35 119.7 . .
C35 C36 H36 119.4 . .
C35 C36 C37 121.1(4) . .
C37 C36 H36 119.4 . .
C32 C37 C36 117.6(3) . .
C32 C37 C38 118.8(3) . .
C36 C37 C38 123.6(3) . .
O6 C38 C37 115.8(3) . .
O6 C38 C39 123.8(3) . .
C39 C38 C37 120.3(3) . .
C38 C39 H39 118.4 . .
C38 C39 C40 123.1(3) . .
C40 C39 H39 118.4 . .
O7 C40 C39 123.4(3) . .
O7 C40 C41 116.2(3) . .
C39 C40 C41 120.4(3) . .
C42 C41 C40 122.5(3) . .
C46 C41 C40 118.9(3) . .
C46 C41 C42 118.5(3) . .
C41 C42 H42 119.8 . .
C43 C42 C41 120.3(4) . .
C43 C42 H42 119.8 . .
C42 C43 H43 119.9 . .
C44 C43 C42 120.2(4) . .
C44 C43 H43 119.9 . .
C43 C44 H44 120.0 . .
C43 C44 C45 120.0(4) . .
C45 C44 H44 120.0 . .
C44 C45 H45 119.7 . .
C44 C45 C46 120.5(4) . .
C46 C45 H45 119.7 . .
C41 C46 H46 119.8 . .
C45 C46 C41 120.4(4) . .
C45 C46 H46 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Er1 3.8229(4) 2_566
Er1 O1 2.303(2) .
Er1 O1 2.382(2) 2_566
Er1 O4 2.302(2) .
Er1 O5 2.303(2) .
Er1 O6 2.274(2) .
Er1 O7 2.293(2) .
Er1 N1 2.454(3) 2_566
Er1 N2 2.652(3) 2_566
O1 C2 1.327(4) .
O2 N3 1.218(5) .
O3 N3 1.223(5) .
O4 C23 1.254(4) .
O5 C25 1.277(4) .
O6 C38 1.283(4) .
O7 C40 1.271(4) .
N1 C1 1.353(4) .
N1 C9 1.320(5) .
N2 C10 1.271(4) .
N2 C11 1.420(5) .
N3 C14 1.469(5) .
C1 C2 1.437(5) .
C1 C6 1.430(4) .
C2 C3 1.383(5) .
C3 H3 0.9500 .
C3 C4 1.403(5) .
C4 H4 0.9500 .
C4 C5 1.373(6) .
C5 H5 0.9500 .
C5 C6 1.402(5) .
C6 C7 1.416(5) .
C7 H7 0.9500 .
C7 C8 1.367(5) .
C8 H8 0.9500 .
C8 C9 1.406(5) .
C9 C10 1.464(5) .
C10 H10 0.9500 .
C11 C12 1.394(5) .
C11 C16 1.400(5) .
C12 H12 0.9500 .
C12 C13 1.376(5) .
C13 H13 0.9500 .
C13 C14 1.378(6) .
C14 C15 1.377(5) .
C15 H15 0.9500 .
C15 C16 1.378(5) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C17 C18 1.390(6) .
C17 C22 1.393(5) .
C18 H18 0.9500 .
C18 C19 1.380(6) .
C19 H19 0.9500 .
C19 C20 1.366(6) .
C20 H20 0.9500 .
C20 C21 1.392(6) .
C21 H21 0.9500 .
C21 C22 1.382(5) .
C22 C23 1.511(5) .
C23 C24 1.401(5) .
C24 H24 0.9500 .
C24 C25 1.390(5) .
C25 C26 1.505(5) .
C26 C27 1.391(6) .
C26 C31 1.388(5) .
C27 H27 0.9500 .
C27 C28 1.391(6) .
C28 H28 0.9500 .
C28 C29 1.366(7) .
C29 H29 0.9500 .
C29 C30 1.386(7) .
C30 H30 0.9500 .
C30 C31 1.391(6) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C32 C33 1.395(5) .
C32 C37 1.384(5) .
C33 H33 0.9500 .
C33 C34 1.368(6) .
C34 H34 0.9500 .
C34 C35 1.384(6) .
C35 H35 0.9500 .
C35 C36 1.376(6) .
C36 H36 0.9500 .
C36 C37 1.390(6) .
C37 C38 1.499(5) .
C38 C39 1.390(5) .
C39 H39 0.9500 .
C39 C40 1.408(5) .
C40 C41 1.500(5) .
C41 C42 1.398(5) .
C41 C46 1.390(5) .
C42 H42 0.9500 .
C42 C43 1.392(6) .
C43 H43 0.9500 .
C43 C44 1.373(7) .
C44 H44 0.9500 .
C44 C45 1.374(6) .
C45 H45 0.9500 .
C45 C46 1.387(6) .
C46 H46 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
Er1 O1 C2 C1 -2.4(4) 2_566
Er1 O1 C2 C1 -171.8(2) .
Er1 O1 C2 C3 7.7(5) .
Er1 O1 C2 C3 177.1(3) 2_566
Er1 O4 C23 C22 -148.6(2) .
Er1 O4 C23 C24 31.6(5) .
Er1 O5 C25 C24 -27.9(5) .
Er1 O5 C25 C26 153.0(2) .
Er1 O6 C38 C37 167.9(2) .
Er1 O6 C38 C39 -11.0(5) .
Er1 O7 C40 C39 11.7(5) .
Er1 O7 C40 C41 -168.1(2) .
Er1 N1 C1 C2 3.7(4) 2_566
Er1 N1 C1 C6 -176.4(2) 2_566
Er1 N1 C9 C8 176.3(3) 2_566
Er1 N1 C9 C10 -4.5(4) 2_566
Er1 N2 C10 C9 -3.7(4) 2_566
Er1 N2 C11 C12 -115.9(3) 2_566
Er1 N2 C11 C16 58.1(4) 2_566
O1 C2 C3 C4 -178.6(3) .
O2 N3 C14 C13 -178.8(4) .
O2 N3 C14 C15 2.9(5) .
O3 N3 C14 C13 2.2(5) .
O3 N3 C14 C15 -176.1(4) .
O4 C23 C24 C25 1.6(5) .
O5 C25 C26 C27 -168.4(3) .
O5 C25 C26 C31 11.0(5) .
O6 C38 C39 C40 -4.9(5) .
O7 C40 C41 C42 -170.6(3) .
O7 C40 C41 C46 7.5(5) .
N1 C1 C2 O1 -1.0(4) .
N1 C1 C2 C3 179.4(3) .
N1 C1 C6 C5 179.7(3) .
N1 C1 C6 C7 -0.3(5) .
N1 C9 C10 N2 5.4(5) .
N2 C11 C12 C13 174.2(3) .
N2 C11 C16 C15 -174.0(3) .
N3 C14 C15 C16 176.4(3) .
C1 N1 C9 C8 -1.6(5) .
C1 N1 C9 C10 177.6(3) .
C1 C2 C3 C4 1.0(5) .
C1 C6 C7 C8 -1.4(5) .
C2 C1 C6 C5 -0.3(5) .
C2 C1 C6 C7 179.7(3) .
C2 C3 C4 C5 -0.7(6) .
C3 C4 C5 C6 -0.1(6) .
C4 C5 C6 C1 0.7(5) .
C4 C5 C6 C7 -179.3(4) .
C5 C6 C7 C8 178.6(3) .
C6 C1 C2 O1 179.1(3) .
C6 C1 C2 C3 -0.5(5) .
C6 C7 C8 C9 1.6(5) .
C7 C8 C9 N1 -0.1(5) .
C7 C8 C9 C10 -179.2(3) .
C8 C9 C10 N2 -175.4(3) .
C9 N1 C1 C2 -178.2(3) .
C9 N1 C1 C6 1.7(5) .
C10 N2 C11 C12 53.1(5) .
C10 N2 C11 C16 -132.8(4) .
C11 N2 C10 C9 -173.6(3) .
C11 C12 C13 C14 -1.4(6) .
C12 C11 C16 C15 0.1(5) .
C12 C13 C14 N3 -176.0(3) .
C12 C13 C14 C15 2.2(6) .
C13 C14 C15 C16 -1.8(6) .
C14 C15 C16 C11 0.6(6) .
C16 C11 C12 C13 0.3(5) .
C17 C18 C19 C20 0.3(7) .
C17 C22 C23 O4 11.8(4) .
C17 C22 C23 C24 -168.4(3) .
C18 C17 C22 C21 1.1(6) .
C18 C17 C22 C23 179.4(3) .
C18 C19 C20 C21 0.6(7) .
C19 C20 C21 C22 -0.7(6) .
C20 C21 C22 C17 -0.2(6) .
C20 C21 C22 C23 -178.4(4) .
C21 C22 C23 O4 -170.0(3) .
C21 C22 C23 C24 9.8(5) .
C22 C17 C18 C19 -1.2(6) .
C22 C23 C24 C25 -178.2(3) .
C23 C24 C25 O5 -3.3(6) .
C23 C24 C25 C26 175.7(3) .
C24 C25 C26 C27 12.6(5) .
C24 C25 C26 C31 -168.0(3) .
C25 C26 C27 C28 179.9(4) .
C25 C26 C31 C30 179.6(4) .
C26 C27 C28 C29 0.1(7) .
C27 C26 C31 C30 -1.0(6) .
C27 C28 C29 C30 -0.2(7) .
C28 C29 C30 C31 -0.3(7) .
C29 C30 C31 C26 0.9(6) .
C31 C26 C27 C28 0.5(6) .
C32 C33 C34 C35 -3.1(6) .
C32 C37 C38 O6 -2.3(5) .
C32 C37 C38 C39 176.6(3) .
C33 C32 C37 C36 0.7(6) .
C33 C32 C37 C38 -176.3(3) .
C33 C34 C35 C36 2.2(7) .
C34 C35 C36 C37 0.2(8) .
C35 C36 C37 C32 -1.7(7) .
C35 C36 C37 C38 175.3(4) .
C36 C37 C38 O6 -179.1(4) .
C36 C37 C38 C39 -0.3(6) .
C37 C32 C33 C34 1.6(6) .
C37 C38 C39 C40 176.3(3) .
C38 C39 C40 O7 4.5(5) .
C38 C39 C40 C41 -175.7(3) .
C39 C40 C41 C42 9.5(5) .
C39 C40 C41 C46 -172.4(3) .
C40 C41 C42 C43 177.7(4) .
C40 C41 C46 C45 -178.5(3) .
C41 C42 C43 C44 0.8(7) .
C42 C41 C46 C45 -0.3(6) .
C42 C43 C44 C45 -0.3(7) .
C43 C44 C45 C46 -0.5(7) .
C44 C45 C46 C41 0.8(6) .
C46 C41 C42 C43 -0.5(6) .
