#------------------------------------------------------------------------------
#$Date: 2023-07-11 10:41:23 +0300 (Tue, 11 Jul 2023) $
#$Revision: 285146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/74/8107463.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_8107463
loop_
_publ_author_name
'Song, Jun-Ya'
'Zhang, Xiao-Yu'
'Zhang, Chun-Li'
'Zhao, Bei-Bei'
'Huang, Shi-Jie'
'Liu, Xinfang'
_publ_section_title
;
 Crystal structure of (diaqua-bis(phenanthroline-K 2
 N,N′)-tetrakis(m 2-3,4,5,6-tetrafluorophthalato-K 4
 O,O:O′:O″;K 2 O:O′)dierbium (III) phenanthroline
 (1/2), C80H38Er2F16N8O18
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              441
_journal_page_last               443
_journal_paper_doi               10.1515/ncrs-2023-0023
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C56 H22 Er2 F16 N4 O18, 2(C12 H8 N2)'
_chemical_formula_sum            'C80 H38 Er2 F16 N8 O18'
_chemical_formula_weight         2037.70
_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   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                102.660(2)
_cell_angle_beta                 98.047(3)
_cell_angle_gamma                105.509(3)
_cell_formula_units_Z            1
_cell_length_a                   11.4228(4)
_cell_length_b                   12.6712(3)
_cell_length_c                   13.2663(4)
_cell_measurement_reflns_used    9648
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9010
_cell_measurement_theta_min      3.9040
_cell_volume                     1764.54(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -42.00   0.00   1.00    2.15    --  -15.84 -77.00  30.00   42
  2  ω    -21.00  10.00   1.00    2.15    --  -15.84 -77.00  90.00   31
  3  ω    -43.00 -13.00   1.00    2.15    --  -15.84  77.00-180.00   30
  4  ω     51.00  77.00   1.00    2.15    --   17.09 178.00  60.00   26
  5  ω    -46.00  19.00   1.00    2.15    --   17.09 -57.00-150.00   65
  6  ω    -48.00  24.00   1.00    2.15    --   17.09 -57.00  90.00   72
  7  ω     -8.00  39.00   1.00    2.15    --   17.09  77.00 -60.00   47
  8  ω     -1.00  83.00   1.00    2.15    --   17.09  38.00  30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0617830000
_diffrn_orient_matrix_UB_12      0.0022805000
_diffrn_orient_matrix_UB_13      0.0201160000
_diffrn_orient_matrix_UB_21      -0.0188134000
_diffrn_orient_matrix_UB_22      -0.0170064000
_diffrn_orient_matrix_UB_23      0.0442431000
_diffrn_orient_matrix_UB_31      -0.0132478000
_diffrn_orient_matrix_UB_32      -0.0578225000
_diffrn_orient_matrix_UB_33      -0.0279467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15821
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.143
_diffrn_reflns_theta_min         3.374
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.488
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_description       block
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0268P)²+0.0368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7495
_reflns_number_total             8127
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0023_suppl_001.cif
_cod_data_source_block           er-fi_auto
_cod_database_code               8107463
_chemical_oxdiff_formula         'C1 H1 N1 Er1 F1 O1 '
_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   0.663
_shelx_estimated_absorpt_t_min   0.636
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.866
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 0.58494(2) 0.16248(2) 0.55111(2) 0.01820(5) Uani 1 1 d . . . . .
F1 F 0.5363(2) 0.19806(18) 0.00720(16) 0.0467(6) Uani 1 1 d . . . . .
F2 F 0.2935(2) 0.12846(17) -0.08053(16) 0.0440(5) Uani 1 1 d . . . . .
F3 F 0.1286(2) -0.0091(2) 0.00034(18) 0.0541(6) Uani 1 1 d . . . . .
F4 F 0.20538(19) -0.07264(16) 0.17039(16) 0.0411(5) Uani 1 1 d . . . . .
F5 F 1.0644(2) 0.24678(17) 0.56698(19) 0.0500(6) Uani 1 1 d . . . . .
F6 F 1.1730(2) 0.18881(19) 0.73143(19) 0.0528(6) Uani 1 1 d . . . . .
F7 F 1.0458(2) 0.00672(18) 0.79144(16) 0.0429(5) Uani 1 1 d . . . . .
F8 F 0.8218(2) -0.12321(16) 0.68203(17) 0.0419(5) Uani 1 1 d . . . . .
O1 O 0.6936(2) 0.2511(2) 0.2149(2) 0.0474(7) Uani 1 1 d . . . . .
O2 O 0.6749(2) 0.0697(2) 0.2140(2) 0.0397(6) Uani 1 1 d . . . . .
H2 H 0.7401 0.0965 0.2585 0.060 Uiso 1 1 calc GR . . . .
O3 O 0.5078(2) 0.11221(16) 0.36582(16) 0.0247(5) Uani 1 1 d . . . . .
O4 O 0.4227(2) -0.07749(16) 0.30500(17) 0.0278(5) Uani 1 1 d . . . . .
O5 O 0.6461(2) -0.17597(16) 0.49578(19) 0.0323(6) Uani 1 1 d . . . . .
O6 O 0.61447(19) -0.01466(16) 0.48870(17) 0.0217(5) Uani 1 1 d . . . . .
O7 O 0.8569(2) 0.1082(2) 0.36340(19) 0.0392(6) Uani 1 1 d . . . . .
O8 O 0.7554(2) 0.19275(16) 0.46982(17) 0.0251(5) Uani 1 1 d . . . . .
O9 O 0.7677(2) 0.24310(18) 0.68284(18) 0.0297(5) Uani 1 1 d . . . . .
H9A H 0.7512 0.2435 0.7452 0.044 Uiso 1 1 d GR . . . .
H9B H 0.7995 0.3151 0.6872 0.044 Uiso 1 1 d GR . . . .
N1 N 0.6284(2) 0.35821(19) 0.5296(2) 0.0231(6) Uani 1 1 d . . . . .
N2 N 0.5334(3) 0.3014(2) 0.6946(2) 0.0253(6) Uani 1 1 d . . . . .
C1 C 0.4992(3) 0.1074(2) 0.1432(2) 0.0235(7) Uani 1 1 d . . . . .
C2 C 0.4139(3) 0.0375(2) 0.1865(2) 0.0221(7) Uani 1 1 d . . . . .
C3 C 0.2922(3) -0.0037(3) 0.1341(3) 0.0291(7) Uani 1 1 d . . . . .
C4 C 0.2498(3) 0.0265(3) 0.0447(3) 0.0325(8) Uani 1 1 d . . . . .
C5 C 0.3326(3) 0.0963(3) 0.0043(3) 0.0301(8) Uani 1 1 d . . . . .
C6 C 0.4564(3) 0.1335(3) 0.0517(3) 0.0269(7) Uani 1 1 d . . . . .
C7 C 0.6341(3) 0.1526(3) 0.1950(3) 0.0306(8) Uani 1 1 d . . . . .
C8 C 0.4535(3) 0.0226(2) 0.2951(2) 0.0215(6) Uani 1 1 d . . . . .
C9 C 0.8190(3) -0.0048(2) 0.5654(2) 0.0210(6) Uani 1 1 d . . . . .
C10 C 0.8824(3) 0.0925(2) 0.5377(2) 0.0228(7) Uani 1 1 d . . . . .
C11 C 1.0020(3) 0.1529(3) 0.5930(3) 0.0288(7) Uani 1 1 d . . . . .
C12 C 1.0584(3) 0.1255(3) 0.6776(3) 0.0325(8) Uani 1 1 d . . . . .
C13 C 0.9959(3) 0.0321(3) 0.7062(3) 0.0287(7) Uani 1 1 d . . . . .
C14 C 0.8785(3) -0.0331(3) 0.6489(3) 0.0263(7) Uani 1 1 d . . . . .
C15 C 0.6865(3) -0.0721(2) 0.5130(2) 0.0199(6) Uani 1 1 d . . . . .
C16 C 0.8259(3) 0.1341(2) 0.4496(3) 0.0235(7) Uani 1 1 d . . . . .
C17 C 0.4821(3) 0.2743(3) 0.7726(3) 0.0332(8) Uani 1 1 d . . . . .
H17 H 0.4619 0.1990 0.7754 0.040 Uiso 1 1 calc R . . . .
C18 C 0.4567(4) 0.3530(3) 0.8508(3) 0.0421(10) Uani 1 1 d . . . . .
H18 H 0.4203 0.3300 0.9040 0.051 Uiso 1 1 calc R . . . .
C19 C 0.4853(4) 0.4634(3) 0.8487(3) 0.0414(9) Uani 1 1 d . . . . .
H19 H 0.4684 0.5165 0.9004 0.050 Uiso 1 1 calc R . . . .
C20 C 0.5697(4) 0.6106(3) 0.7587(3) 0.0446(10) Uani 1 1 d . . . . .
H20 H 0.5548 0.6663 0.8092 0.054 Uiso 1 1 calc R . . . .
C21 C 0.6181(4) 0.6391(3) 0.6791(3) 0.0404(9) Uani 1 1 d . . . . .
H21 H 0.6374 0.7141 0.6756 0.049 Uiso 1 1 calc R . . . .
C22 C 0.6894(3) 0.5814(3) 0.5127(3) 0.0372(9) Uani 1 1 d . . . . .
H22 H 0.7103 0.6556 0.5068 0.045 Uiso 1 1 calc R . . . .
C23 C 0.7055(3) 0.4974(3) 0.4383(3) 0.0368(9) Uani 1 1 d . . . . .
H23 H 0.7375 0.5134 0.3807 0.044 Uiso 1 1 calc R . . . .
C24 C 0.6737(3) 0.3865(3) 0.4489(3) 0.0297(8) Uani 1 1 d . . . . .
H24 H 0.6847 0.3297 0.3969 0.036 Uiso 1 1 calc R . . . .
C25 C 0.6124(3) 0.4420(2) 0.6046(3) 0.0227(7) Uani 1 1 d . . . . .
C26 C 0.6408(3) 0.5552(2) 0.5987(3) 0.0306(8) Uani 1 1 d . . . . .
C27 C 0.5400(3) 0.4964(3) 0.7688(3) 0.0318(8) Uani 1 1 d . . . . .
C28 C 0.5616(3) 0.4121(2) 0.6914(2) 0.0227(7) Uani 1 1 d . . . . .
N3 N 0.9074(3) 0.4650(2) 0.7305(2) 0.0395(7) Uani 1 1 d . . . . .
N4 N 0.8259(3) 0.3905(2) 0.8968(3) 0.0411(8) Uani 1 1 d . . . . .
C29 C 0.7941(4) 0.3579(4) 0.9799(3) 0.0509(11) Uani 1 1 d . . . . .
H29 H 0.7723 0.2807 0.9755 0.061 Uiso 1 1 calc R . . . .
C30 C 0.7914(4) 0.4322(4) 1.0737(4) 0.0599(12) Uani 1 1 d . . . . .
H30 H 0.7689 0.4050 1.1302 0.072 Uiso 1 1 calc R . . . .
C31 C 0.8224(4) 0.5450(4) 1.0805(4) 0.0581(12) Uani 1 1 d . . . . .
H31 H 0.8207 0.5962 1.1419 0.070 Uiso 1 1 calc R . . . .
C32 C 0.8908(4) 0.7022(4) 0.9971(4) 0.0609(13) Uani 1 1 d . . . . .
H32 H 0.8864 0.7551 1.0561 0.073 Uiso 1 1 calc R . . . .
C33 C 0.9282(4) 0.7372(3) 0.9159(4) 0.0584(12) Uani 1 1 d . . . . .
H33 H 0.9484 0.8142 0.9191 0.070 Uiso 1 1 calc R . . . .
C34 C 0.9848(4) 0.6949(4) 0.7406(4) 0.0543(12) Uani 1 1 d . . . . .
H34 H 1.0086 0.7716 0.7425 0.065 Uiso 1 1 calc R . . . .
C35 C 0.9951(4) 0.6181(4) 0.6583(4) 0.0592(12) Uani 1 1 d . . . . .
H35 H 1.0295 0.6412 0.6042 0.071 Uiso 1 1 calc R . . . .
C36 C 0.9537(4) 0.5027(4) 0.6543(3) 0.0523(11) Uani 1 1 d . . . . .
H36 H 0.9588 0.4500 0.5954 0.063 Uiso 1 1 calc R . . . .
C37 C 0.9010(3) 0.5426(3) 0.8171(3) 0.0323(8) Uani 1 1 d . . . . .
C38 C 0.9380(4) 0.6597(3) 0.8245(3) 0.0425(9) Uani 1 1 d . . . . .
C39 C 0.8572(4) 0.5842(3) 0.9947(3) 0.0443(10) Uani 1 1 d . . . . .
C40 C 0.8593(3) 0.5036(3) 0.9042(3) 0.0342(8) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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
O3 Er1 Er1 70.21(5) . 2_656
O3 Er1 O4 139.42(7) . 2_656
O3 Er1 O5 68.29(7) . 2_656
O3 Er1 O6 72.49(7) . 2_656
O3 Er1 N1 82.35(8) . .
O3 Er1 N2 128.06(8) . .
O3 Er1 C15 65.81(8) . 2_656
O4 Er1 Er1 69.41(5) 2_656 2_656
O4 Er1 O5 102.77(7) 2_656 2_656
O4 Er1 O6 72.29(7) 2_656 2_656
O4 Er1 N1 136.41(8) 2_656 .
O4 Er1 N2 75.18(7) 2_656 .
O4 Er1 C15 89.54(8) 2_656 2_656
O5 Er1 Er1 83.05(4) 2_656 2_656
O5 Er1 C15 24.81(7) 2_656 2_656
O6 Er1 Er1 34.87(4) 2_656 2_656
O6 Er1 Er1 36.37(5) . 2_656
O6 Er1 O3 75.60(7) . .
O6 Er1 O4 74.53(7) . 2_656
O6 Er1 O5 117.50(7) . 2_656
O6 Er1 O5 50.31(6) 2_656 2_656
O6 Er1 O6 71.24(8) . 2_656
O6 Er1 O9 96.99(7) . .
O6 Er1 N1 143.88(8) . .
O6 Er1 N1 128.35(8) 2_656 .
O6 Er1 N2 149.47(7) . .
O6 Er1 N2 95.90(7) 2_656 .
O6 Er1 C15 93.94(8) . 2_656
O6 Er1 C15 25.72(7) 2_656 2_656
O8 Er1 Er1 104.89(5) . 2_656
O8 Er1 O3 72.11(7) . .
O8 Er1 O4 122.71(8) . 2_656
O8 Er1 O5 133.93(7) . 2_656
O8 Er1 O6 134.27(7) . 2_656
O8 Er1 O6 72.63(7) . .
O8 Er1 O9 71.31(8) . .
O8 Er1 N1 73.54(7) . .
O8 Er1 N2 128.84(8) . .
O8 Er1 C15 137.84(8) . 2_656
O9 Er1 Er1 123.59(5) . 2_656
O9 Er1 O3 143.22(8) . .
O9 Er1 O4 67.71(8) . 2_656
O9 Er1 O5 140.95(7) . 2_656
O9 Er1 O6 140.00(7) . 2_656
O9 Er1 N1 83.82(8) . .
O9 Er1 N2 74.83(8) . .
O9 Er1 C15 150.85(8) . 2_656
N1 Er1 Er1 151.20(6) . 2_656
N1 Er1 O5 78.72(7) . 2_656
N1 Er1 N2 65.63(8) . .
N1 Er1 C15 102.73(8) . 2_656
N2 Er1 Er1 125.77(6) . 2_656
N2 Er1 O5 66.16(8) . 2_656
N2 Er1 C15 82.06(8) . 2_656
C15 Er1 Er1 58.48(5) 2_656 2_656
C7 O2 H2 109.5 . .
C8 O3 Er1 136.20(18) . .
C8 O4 Er1 136.03(19) . 2_656
C15 O5 Er1 88.79(18) . 2_656
Er1 O6 Er1 108.76(8) . 2_656
C15 O6 Er1 139.8(2) . .
C15 O6 Er1 99.20(17) . 2_656
C16 O8 Er1 130.92(18) . .
Er1 O9 H9A 110.7 . .
Er1 O9 H9B 110.4 . .
H9A O9 H9B 103.4 . .
C24 N1 Er1 122.19(19) . .
C24 N1 C25 117.6(3) . .
C25 N1 Er1 120.07(19) . .
C17 N2 Er1 124.8(2) . .
C17 N2 C28 117.6(3) . .
C28 N2 Er1 117.66(19) . .
C2 C1 C7 120.5(3) . .
C6 C1 C2 119.1(3) . .
C6 C1 C7 120.4(3) . .
C1 C2 C8 120.3(3) . .
C3 C2 C1 117.8(3) . .
C3 C2 C8 121.4(3) . .
F4 C3 C2 121.1(3) . .
F4 C3 C4 116.4(3) . .
C2 C3 C4 122.5(3) . .
F3 C4 C3 120.5(3) . .
F3 C4 C5 120.1(3) . .
C5 C4 C3 119.3(3) . .
F2 C5 C4 120.4(3) . .
F2 C5 C6 120.2(3) . .
C4 C5 C6 119.4(3) . .
F1 C6 C1 120.4(3) . .
F1 C6 C5 117.9(3) . .
C5 C6 C1 121.7(3) . .
O1 C7 O2 126.6(3) . .
O1 C7 C1 123.2(3) . .
O2 C7 C1 110.2(3) . .
O3 C8 O4 127.4(3) . .
O3 C8 C2 115.4(2) . .
O4 C8 C2 117.1(3) . .
C10 C9 C15 121.9(3) . .
C14 C9 C10 118.2(3) . .
C14 C9 C15 119.7(3) . .
C9 C10 C16 123.2(3) . .
C11 C10 C9 118.5(3) . .
C11 C10 C16 118.3(3) . .
F5 C11 C10 119.2(3) . .
F5 C11 C12 118.2(3) . .
C12 C11 C10 122.5(3) . .
F6 C12 C11 120.6(3) . .
F6 C12 C13 120.3(3) . .
C13 C12 C11 119.1(3) . .
F7 C13 C12 120.4(3) . .
F7 C13 C14 120.0(3) . .
C12 C13 C14 119.5(3) . .
F8 C14 C9 121.4(3) . .
F8 C14 C13 116.4(3) . .
C13 C14 C9 122.1(3) . .
O5 C15 Er1 66.40(17) . 2_656
O5 C15 O6 120.7(3) . .
O5 C15 C9 122.9(3) . .
O6 C15 Er1 55.08(15) . 2_656
O6 C15 C9 116.4(2) . .
C9 C15 Er1 166.26(19) . 2_656
O7 C16 O8 125.9(3) . .
O7 C16 C10 116.1(3) . .
O8 C16 C10 118.0(3) . .
N2 C17 H17 118.4 . .
N2 C17 C18 123.2(3) . .
C18 C17 H17 118.4 . .
C17 C18 H18 120.2 . .
C19 C18 C17 119.6(3) . .
C19 C18 H18 120.2 . .
C18 C19 H19 120.3 . .
C18 C19 C27 119.4(3) . .
C27 C19 H19 120.3 . .
C21 C20 H20 119.0 . .
C21 C20 C27 121.9(3) . .
C27 C20 H20 119.0 . .
C20 C21 H21 119.7 . .
C20 C21 C26 120.7(3) . .
C26 C21 H21 119.7 . .
C23 C22 H22 120.4 . .
C23 C22 C26 119.3(3) . .
C26 C22 H22 120.4 . .
C22 C23 H23 120.3 . .
C22 C23 C24 119.4(3) . .
C24 C23 H23 120.3 . .
N1 C24 C23 123.2(3) . .
N1 C24 H24 118.4 . .
C23 C24 H24 118.4 . .
N1 C25 C26 122.4(3) . .
N1 C25 C28 118.1(2) . .
C26 C25 C28 119.4(3) . .
C22 C26 C21 122.4(3) . .
C22 C26 C25 118.0(3) . .
C25 C26 C21 119.6(3) . .
C19 C27 C20 123.1(3) . .
C19 C27 C28 118.0(3) . .
C28 C27 C20 118.8(3) . .
N2 C28 C25 118.3(3) . .
N2 C28 C27 122.1(3) . .
C27 C28 C25 119.6(3) . .
C36 N3 C37 118.3(3) . .
C29 N4 C40 117.6(3) . .
N4 C29 H29 117.9 . .
N4 C29 C30 124.2(4) . .
C30 C29 H29 117.9 . .
C29 C30 H30 120.8 . .
C31 C30 C29 118.3(4) . .
C31 C30 H30 120.8 . .
C30 C31 H31 120.1 . .
C30 C31 C39 119.9(4) . .
C39 C31 H31 120.1 . .
C33 C32 H32 119.5 . .
C33 C32 C39 121.0(4) . .
C39 C32 H32 119.5 . .
C32 C33 H33 119.2 . .
C32 C33 C38 121.5(4) . .
C38 C33 H33 119.2 . .
C35 C34 H34 120.0 . .
C35 C34 C38 120.0(4) . .
C38 C34 H34 120.0 . .
C34 C35 H35 120.3 . .
C34 C35 C36 119.4(4) . .
C36 C35 H35 120.3 . .
N3 C36 C35 123.0(4) . .
N3 C36 H36 118.5 . .
C35 C36 H36 118.5 . .
N3 C37 C38 121.3(3) . .
N3 C37 C40 119.1(3) . .
C38 C37 C40 119.6(3) . .
C34 C38 C33 122.8(4) . .
C37 C38 C33 119.3(4) . .
C37 C38 C34 117.9(4) . .
C31 C39 C32 122.5(4) . .
C31 C39 C40 117.9(4) . .
C40 C39 C32 119.6(4) . .
N4 C40 C37 119.0(3) . .
N4 C40 C39 122.2(3) . .
C39 C40 C37 118.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Er1 3.8862(3) 2_656
Er1 O3 2.373(2) .
Er1 O4 2.389(2) 2_656
Er1 O5 2.686(2) 2_656
Er1 O6 2.3464(18) .
Er1 O6 2.434(2) 2_656
Er1 O8 2.339(2) .
Er1 O9 2.348(2) .
Er1 N1 2.484(2) .
Er1 N2 2.543(2) .
Er1 C15 2.930(3) 2_656
F1 C6 1.347(3) .
F2 C5 1.337(4) .
F3 C4 1.337(4) .
F4 C3 1.354(3) .
F5 C11 1.355(3) .
F6 C12 1.339(4) .
F7 C13 1.336(4) .
F8 C14 1.349(3) .
O1 C7 1.200(4) .
O2 H2 0.8200 .
O2 C7 1.314(4) .
O3 C8 1.244(3) .
O4 Er1 2.389(2) 2_656
O4 C8 1.264(3) .
O5 Er1 2.686(2) 2_656
O5 C15 1.230(3) .
O6 Er1 2.434(2) 2_656
O6 C15 1.288(3) .
O7 C16 1.246(4) .
O8 C16 1.251(3) .
O9 H9A 0.8733 .
O9 H9B 0.8729 .
N1 C24 1.329(4) .
N1 C25 1.357(4) .
N2 C17 1.324(4) .
N2 C28 1.364(4) .
C1 C2 1.408(4) .
C1 C6 1.384(4) .
C1 C7 1.495(5) .
C2 C3 1.367(5) .
C2 C8 1.516(4) .
C3 C4 1.387(5) .
C4 C5 1.368(5) .
C5 C6 1.372(5) .
C9 C10 1.405(4) .
C9 C14 1.382(4) .
C9 C15 1.502(4) .
C10 C11 1.380(5) .
C10 C16 1.517(4) .
C11 C12 1.373(5) .
C12 C13 1.369(5) .
C13 C14 1.380(5) .
C15 Er1 2.930(3) 2_656
C17 H17 0.9300 .
C17 C18 1.392(4) .
C18 H18 0.9300 .
C18 C19 1.356(5) .
C19 H19 0.9300 .
C19 C27 1.389(5) .
C20 H20 0.9300 .
C20 C21 1.332(5) .
C20 C27 1.436(5) .
C21 H21 0.9300 .
C21 C26 1.437(5) .
C22 H22 0.9300 .
C22 C23 1.356(5) .
C22 C26 1.402(5) .
C23 H23 0.9300 .
C23 C24 1.398(4) .
C24 H24 0.9300 .
C25 C26 1.405(4) .
C25 C28 1.438(4) .
C27 C28 1.409(4) .
N3 C36 1.325(5) .
N3 C37 1.363(4) .
N4 C29 1.323(5) .
N4 C40 1.358(4) .
C29 H29 0.9300 .
C29 C30 1.396(6) .
C30 H30 0.9300 .
C30 C31 1.357(6) .
C31 H31 0.9300 .
C31 C39 1.402(6) .
C32 H32 0.9300 .
C32 C33 1.333(6) .
C32 C39 1.433(6) .
C33 H33 0.9300 .
C33 C38 1.422(6) .
C34 H34 0.9300 .
C34 C35 1.336(6) .
C34 C38 1.407(6) .
C35 H35 0.9300 .
C35 C36 1.397(6) .
C36 H36 0.9300 .
C37 C38 1.407(5) .
C37 C40 1.445(5) .
C39 C40 1.403(5) .
