#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:08:46 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/55/7705516.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_7705516
loop_
_publ_author_name
'Guo, Zhifang'
'Blair, Victoria L.'
'Deacon, Glen B.'
'Junk, Peter C.'
_publ_section_title
;
 Widely contrasting outcomes from the use of
 tris(pentafluorophenyl)bismuth or pentafluorophenylsilver as oxidants in
 the reactions of lanthanoid metals with
 N,N'-diarylformamidines.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13588
_journal_page_last               13600
_journal_paper_doi               10.1039/d0dt03044a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C44 H26 Er F12 N7, C4 H8 O'
_chemical_formula_sum            'C48 H34 Er F12 N7 O'
_chemical_formula_weight         1120.08
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                92.65(3)
_cell_angle_beta                 96.67(3)
_cell_angle_gamma                107.52(3)
_cell_formula_units_Z            2
_cell_length_a                   11.510(2)
_cell_length_b                   12.020(2)
_cell_length_c                   16.940(3)
_cell_measurement_reflns_used    8866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     2211.6(8)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46380
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.215
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.819
_exptl_transmission_factor_min   0.689
_refine_diff_density_max         0.428
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0242
_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)+(0.0373P)²+2.2489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8252
_reflns_number_total             8866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03044a2.cif
_cod_data_source_block           merge
_cod_depositor_comments
'Adding full bibliography for 7705503--7705523.cif.'
_cod_original_cell_volume        2211.7(9)
_cod_database_code               7705516
_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   0.825
_shelx_estimated_absorpt_t_min   0.691
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C45(H45A,H45B), C47(H47A,H47B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C20(H20), C11(H11), C36(H36), C12(H12), C33(H33), C4(H4),
 C29(H29), C30(H30), C2(H2), C44(H44), C43(H43), C37(H37), C40(H40), C23(H23),
 C25(H25), C3(H3), C17(H17), C15(H15), C38(H38), C24(H24), C28(H28), C42(H42),
 C41(H41), C16(H16)
;
_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 0.71419(2) 0.26412(2) 0.28216(2) 0.01254(4) Uani 1 1 d . . . . .
F4 F 0.42437(14) 0.14024(15) 0.37727(9) 0.0242(3) Uani 1 1 d . . . . .
F12 F 0.77436(15) 0.02485(13) 0.17434(10) 0.0241(3) Uani 1 1 d . . . . .
F1 F 1.05946(15) 0.29980(13) 0.32532(10) 0.0233(3) Uani 1 1 d . . . . .
F3 F 0.76759(14) 0.16795(15) 0.56669(9) 0.0245(3) Uani 1 1 d . . . . .
F7 F 0.38741(17) 0.15824(15) 0.05766(9) 0.0269(4) Uani 1 1 d . . . . .
F11 F 1.06703(16) 0.37315(14) 0.12331(11) 0.0307(4) Uani 1 1 d . . . . .
F10 F 0.70001(19) 0.43384(16) 0.01973(10) 0.0332(4) Uani 1 1 d . . . . .
F9 F 0.74316(19) 0.58618(16) 0.28643(9) 0.0337(4) Uani 1 1 d . . . . .
F5 F 0.50825(19) 0.40674(16) 0.42099(10) 0.0345(4) Uani 1 1 d . . . . .
F8 F 0.55404(16) -0.06254(15) 0.23406(10) 0.0268(4) Uani 1 1 d . . . . .
F2 F 0.81806(16) -0.08264(14) 0.36146(12) 0.0305(4) Uani 1 1 d . . . . .
F6 F 0.41747(19) 0.40705(17) 0.14349(10) 0.0352(4) Uani 1 1 d . . . . .
O1 O 1.1529(2) 0.7319(2) 0.22313(14) 0.0389(6) Uani 1 1 d . . . . .
N1 N 0.8340(2) 0.15617(19) 0.34791(13) 0.0166(4) Uani 1 1 d . . . . .
N2 N 0.6704(2) 0.17072(19) 0.40382(12) 0.0161(4) Uani 1 1 d . . . . .
N3 N 0.5255(2) 0.31741(19) 0.27057(12) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.5301(2) 0.15123(19) 0.20430(12) 0.0161(4) Uani 1 1 d . . . . .
N7 N 0.8358(2) 0.42754(19) 0.37684(13) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.7635(2) 0.1271(2) 0.40518(15) 0.0161(5) Uani 1 1 d . . . . .
H7 H 0.778928 0.077866 0.444750 0.019 Uiso 1 1 calc R . . . .
N5 N 0.7580(2) 0.40909(19) 0.18539(12) 0.0169(4) Uani 1 1 d . . . . .
C13 C 0.4760(2) 0.1466(2) 0.45400(15) 0.0184(5) Uani 1 1 d . . . . .
C8 C 0.6007(2) 0.1562(2) 0.46740(15) 0.0161(5) Uani 1 1 d . . . . .
N6 N 0.8389(2) 0.26093(18) 0.17929(12) 0.0151(4) Uani 1 1 d . . . . .
C10 C 0.5764(3) 0.1497(2) 0.60948(16) 0.0208(5) Uani 1 1 d . . . . .
H10 H 0.611906 0.148512 0.662824 0.025 Uiso 1 1 calc R . . . .
C9 C 0.6457(2) 0.1576(2) 0.54767(15) 0.0177(5) Uani 1 1 d . . . . .
C21 C 0.4729(2) 0.0531(2) 0.14984(15) 0.0159(5) Uani 1 1 d . . . . .
C35 C 1.0276(3) 0.2545(2) 0.12352(16) 0.0206(5) Uani 1 1 d . . . . .
C20 C 0.4678(2) 0.2248(2) 0.22048(15) 0.0174(5) Uani 1 1 d . . . . .
H20 H 0.385138 0.211024 0.196881 0.021 Uiso 1 1 calc R . . . .
C6 C 0.9334(2) 0.1121(2) 0.34554(15) 0.0173(5) Uani 1 1 d . . . . .
C22 C 0.4030(3) 0.0544(2) 0.07693(16) 0.0204(5) Uani 1 1 d . . . . .
C14 C 0.4571(3) 0.4475(3) 0.35702(16) 0.0235(6) Uani 1 1 d . . . . .
C31 C 0.7022(3) 0.5211(2) 0.07480(16) 0.0213(5) Uani 1 1 d . . . . .
C1 C 1.0481(2) 0.1854(2) 0.33278(15) 0.0186(5) Uani 1 1 d . . . . .
C11 C 0.4538(3) 0.1436(2) 0.59210(16) 0.0221(6) Uani 1 1 d . . . . .
H11 H 0.404796 0.140336 0.633885 0.027 Uiso 1 1 calc R . . . .
C26 C 0.4878(3) -0.0552(2) 0.16409(16) 0.0201(5) Uani 1 1 d . . . . .
C32 C 0.7296(2) 0.5055(2) 0.15533(15) 0.0169(5) Uani 1 1 d . . . . .
C19 C 0.4637(2) 0.4001(2) 0.28177(16) 0.0183(5) Uani 1 1 d . . . . .
C36 C 1.1026(3) 0.1932(3) 0.09861(17) 0.0256(6) Uani 1 1 d . . . . .
H36 H 1.178816 0.233329 0.081610 0.031 Uiso 1 1 calc R . . . .
C48 C 1.0718(3) 0.6222(3) 0.18543(18) 0.0270(6) Uani 1 1 d . . . . .
H48A H 0.988613 0.606825 0.201162 0.032 Uiso 1 1 calc R . . . .
H48B H 1.103622 0.556971 0.200146 0.032 Uiso 1 1 calc R . . . .
C12 C 0.4026(2) 0.1421(2) 0.51333(16) 0.0202(5) Uani 1 1 d . . . . .
H12 H 0.318746 0.138166 0.500694 0.024 Uiso 1 1 calc R . . . .
C33 C 0.8242(2) 0.3560(2) 0.14764(14) 0.0165(5) Uani 1 1 d . . . . .
H33 H 0.858697 0.383916 0.101320 0.020 Uiso 1 1 calc R . . . .
C4 C 1.0270(3) -0.0460(3) 0.34867(18) 0.0255(6) Uani 1 1 d . . . . .
H4 H 1.018768 -0.126181 0.354204 0.031 Uiso 1 1 calc R . . . .
C29 C 0.6749(3) 0.7074(3) 0.10250(18) 0.0264(6) Uani 1 1 d . . . . .
H29 H 0.659216 0.775911 0.084659 0.032 Uiso 1 1 calc R . . . .
C30 C 0.6752(3) 0.6179(3) 0.04766(17) 0.0269(6) Uani 1 1 d . . . . .
H30 H 0.657122 0.623537 -0.007900 0.032 Uiso 1 1 calc R . . . .
C39 C 0.8826(2) 0.0806(2) 0.14928(16) 0.0193(5) Uani 1 1 d . . . . .
C2 C 1.1500(3) 0.1489(3) 0.32884(16) 0.0224(6) Uani 1 1 d . . . . .
H2 H 1.226313 0.202726 0.320723 0.027 Uiso 1 1 calc R . . . .
C44 C 0.7958(3) 0.4629(3) 0.44167(17) 0.0281(6) Uani 1 1 d . . . . .
H44 H 0.723477 0.413305 0.458508 0.034 Uiso 1 1 calc R . . . .
C43 C 0.8564(4) 0.5695(3) 0.48521(19) 0.0370(8) Uani 1 1 d . . . . .
H43 H 0.824499 0.594225 0.529783 0.044 Uiso 1 1 calc R . . . .
C37 C 1.0649(3) 0.0723(3) 0.09875(18) 0.0267(6) Uani 1 1 d . . . . .
H37 H 1.115055 0.028596 0.081399 0.032 Uiso 1 1 calc R . . . .
C40 C 0.9417(3) 0.4979(2) 0.35639(17) 0.0247(6) Uani 1 1 d . . . . .
H40 H 0.972315 0.472379 0.311488 0.030 Uiso 1 1 calc R . . . .
C23 C 0.3531(3) -0.0418(3) 0.02222(17) 0.0279(6) Uani 1 1 d . . . . .
H23 H 0.306954 -0.036088 -0.026873 0.033 Uiso 1 1 calc R . . . .
C25 C 0.4385(3) -0.1547(2) 0.11178(19) 0.0269(6) Uani 1 1 d . . . . .
H25 H 0.450502 -0.226851 0.124782 0.032 Uiso 1 1 calc R . . . .
C3 C 1.1389(3) 0.0319(3) 0.33698(17) 0.0252(6) Uani 1 1 d . . . . .
H3 H 1.208157 0.005033 0.334544 0.030 Uiso 1 1 calc R . . . .
C18 C 0.4092(3) 0.4459(3) 0.21866(17) 0.0253(6) Uani 1 1 d . . . . .
C5 C 0.9282(3) -0.0047(2) 0.35209(16) 0.0214(5) Uani 1 1 d . . . . .
C17 C 0.3510(3) 0.5290(3) 0.2278(2) 0.0351(7) Uani 1 1 d . . . . .
H17 H 0.315245 0.556962 0.182630 0.042 Uiso 1 1 calc R . . . .
C15 C 0.3999(3) 0.5307(3) 0.3702(2) 0.0332(7) Uani 1 1 d . . . . .
H15 H 0.397592 0.559681 0.422918 0.040 Uiso 1 1 calc R . . . .
C38 C 0.9532(3) 0.0152(2) 0.12447(17) 0.0246(6) Uani 1 1 d . . . . .
H38 H 0.926228 -0.067655 0.124856 0.030 Uiso 1 1 calc R . . . .
C27 C 0.7226(3) 0.5964(2) 0.20719(16) 0.0218(5) Uani 1 1 d . . . . .
C24 C 0.3716(3) -0.1470(3) 0.04041(19) 0.0308(7) Uani 1 1 d . . . . .
H24 H 0.337971 -0.214191 0.003456 0.037 Uiso 1 1 calc R . . . .
C28 C 0.6975(3) 0.6960(3) 0.18334(17) 0.0261(6) Uani 1 1 d . . . . .
H28 H 0.695738 0.755559 0.221633 0.031 Uiso 1 1 calc R . . . .
C42 C 0.9642(3) 0.6389(3) 0.4621(2) 0.0386(8) Uani 1 1 d . . . . .
H42 H 1.008421 0.711157 0.491897 0.046 Uiso 1 1 calc R . . . .
C34 C 0.9155(2) 0.2024(2) 0.14945(15) 0.0171(5) Uani 1 1 d . . . . .
C45 C 1.1349(3) 0.8214(3) 0.17418(18) 0.0285(6) Uani 1 1 d . . . . .
H45A H 1.215277 0.876787 0.166583 0.034 Uiso 1 1 calc R . . . .
H45B H 1.087545 0.865734 0.199955 0.034 Uiso 1 1 calc R . . . .
C41 C 1.0077(3) 0.6040(3) 0.3966(2) 0.0358(7) Uani 1 1 d . . . . .
H41 H 1.080989 0.651538 0.379516 0.043 Uiso 1 1 calc R . . . .
C47 C 1.0688(3) 0.6356(2) 0.09726(18) 0.0274(6) Uani 1 1 d . . . . .
H47A H 0.995004 0.578558 0.066189 0.033 Uiso 1 1 calc R . . . .
H47B H 1.143448 0.626516 0.077703 0.033 Uiso 1 1 calc R . . . .
C46 C 1.0640(3) 0.7611(3) 0.09348(18) 0.0286(6) Uani 1 1 d . . . . .
H46A H 0.978159 0.763202 0.087493 0.034 Uiso 1 1 calc R . . . .
H46B H 1.104488 0.798299 0.048720 0.034 Uiso 1 1 calc R . . . .
C16 C 0.3454(3) 0.5716(3) 0.3044(2) 0.0384(8) Uani 1 1 d . . . . .
H16 H 0.304604 0.628348 0.312058 0.046 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'
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
_geom_angle_publ_flag
N1 Er1 N2 55.85(7) . . ?
N1 Er1 N3 147.55(7) . . ?
N1 Er1 N7 85.49(8) . . ?
N1 Er1 C7 27.93(7) . . ?
N1 Er1 N5 132.45(8) . . ?
N1 Er1 N6 83.39(7) . . ?
N1 Er1 C20 137.05(8) . . ?
N1 Er1 C33 108.78(8) . . ?
N2 Er1 N3 92.23(8) . . ?
N2 Er1 N7 82.01(8) . . ?
N2 Er1 C7 27.94(7) . . ?
N2 Er1 N5 162.62(7) . . ?
N2 Er1 C20 95.21(8) . . ?
N2 Er1 C33 164.50(7) . . ?
N3 Er1 N7 96.56(8) . . ?
N3 Er1 C7 119.87(8) . . ?
N3 Er1 C20 28.11(7) . . ?
N3 Er1 C33 103.26(8) . . ?
N4 Er1 N1 115.58(8) . . ?
N4 Er1 N2 95.62(8) . . ?
N4 Er1 N3 56.46(7) . . ?
N4 Er1 N7 152.92(8) . . ?
N4 Er1 C7 106.66(8) . . ?
N4 Er1 N5 92.77(8) . . ?
N4 Er1 N6 94.58(8) . . ?
N4 Er1 C20 28.37(7) . . ?
N4 Er1 C33 93.40(8) . . ?
N7 Er1 C7 83.76(7) . . ?
N7 Er1 C20 124.66(8) . . ?
N7 Er1 C33 95.53(8) . . ?
C7 Er1 C33 136.72(8) . . ?
N5 Er1 N3 79.79(8) . . ?
N5 Er1 N7 83.60(8) . . ?
N5 Er1 C7 157.75(8) . . ?
N5 Er1 C20 85.03(8) . . ?
N5 Er1 C33 27.81(7) . . ?
N6 Er1 N2 138.33(7) . . ?
N6 Er1 N3 126.50(7) . . ?
N6 Er1 N7 105.12(8) . . ?
N6 Er1 C7 110.80(7) . . ?
N6 Er1 N5 55.60(7) . . ?
N6 Er1 C20 111.97(8) . . ?
N6 Er1 C33 27.81(7) . . ?
C20 Er1 C7 117.22(8) . . ?
C20 Er1 C33 98.71(8) . . ?
C48 O1 C45 106.9(2) . . ?
C7 N1 Er1 94.89(16) . . ?
C7 N1 C6 118.9(2) . . ?
C6 N1 Er1 146.03(17) . . ?
C7 N2 Er1 93.12(15) . . ?
C7 N2 C8 119.6(2) . . ?
C8 N2 Er1 146.94(17) . . ?
C20 N3 Er1 91.48(16) . . ?
C20 N3 C19 117.1(2) . . ?
C19 N3 Er1 150.34(18) . . ?
C21 N4 Er1 146.04(17) . . ?
C20 N4 Er1 94.74(16) . . ?
C20 N4 C21 119.0(2) . . ?
C44 N7 Er1 124.00(19) . . ?
C44 N7 C40 117.4(2) . . ?
C40 N7 Er1 117.79(18) . . ?
N1 C7 Er1 57.18(13) . . ?
N2 C7 Er1 58.93(13) . . ?
N2 C7 N1 116.0(2) . . ?
C32 N5 Er1 144.99(17) . . ?
C33 N5 Er1 93.61(15) . . ?
C33 N5 C32 120.8(2) . . ?
F4 C13 C8 117.2(2) . . ?
F4 C13 C12 118.4(2) . . ?
C12 C13 C8 124.4(2) . . ?
C13 C8 N2 120.3(2) . . ?
C9 C8 N2 125.9(2) . . ?
C9 C8 C13 113.7(2) . . ?
C33 N6 Er1 95.41(15) . . ?
C33 N6 C34 121.1(2) . . ?
C34 N6 Er1 143.37(17) . . ?
C9 C10 C11 118.5(2) . . ?
F3 C9 C8 117.8(2) . . ?
F3 C9 C10 117.4(2) . . ?
C10 C9 C8 124.7(3) . . ?
C22 C21 N4 124.9(2) . . ?
C26 C21 N4 120.7(2) . . ?
C26 C21 C22 114.3(2) . . ?
F11 C35 C36 117.8(2) . . ?
F11 C35 C34 118.3(2) . . ?
C36 C35 C34 123.9(3) . . ?
N3 C20 Er1 60.41(14) . . ?
N3 C20 N4 117.2(2) . . ?
N4 C20 Er1 56.89(14) . . ?
C1 C6 N1 120.4(2) . . ?
C1 C6 C5 114.3(2) . . ?
C5 C6 N1 125.2(2) . . ?
F7 C22 C21 117.8(2) . . ?
F7 C22 C23 118.3(3) . . ?
C23 C22 C21 123.9(3) . . ?
F5 C14 C19 117.4(2) . . ?
F5 C14 C15 118.4(3) . . ?
C15 C14 C19 124.2(3) . . ?
F10 C31 C32 117.8(2) . . ?
F10 C31 C30 118.0(2) . . ?
C30 C31 C32 124.2(3) . . ?
F1 C1 C6 117.4(2) . . ?
F1 C1 C2 118.5(2) . . ?
C2 C1 C6 124.1(3) . . ?
C10 C11 C12 119.9(2) . . ?
F8 C26 C21 117.2(2) . . ?
F8 C26 C25 118.7(3) . . ?
C25 C26 C21 124.1(3) . . ?
N5 C32 C31 126.1(2) . . ?
C27 C32 N5 120.4(2) . . ?
C27 C32 C31 113.5(2) . . ?
C14 C19 N3 122.6(2) . . ?
C14 C19 C18 114.4(2) . . ?
C18 C19 N3 123.0(2) . . ?
C35 C36 C37 119.0(3) . . ?
O1 C48 C47 104.9(2) . . ?
C13 C12 C11 118.7(3) . . ?
N5 C33 Er1 58.58(13) . . ?
N5 C33 N6 115.3(2) . . ?
N6 C33 Er1 56.79(13) . . ?
C5 C4 C3 118.7(3) . . ?
C28 C29 C30 119.6(3) . . ?
C31 C30 C29 119.2(3) . . ?
F12 C39 C38 118.7(2) . . ?
F12 C39 C34 117.5(2) . . ?
C38 C39 C34 123.8(3) . . ?
C1 C2 C3 118.6(3) . . ?
N7 C44 C43 122.3(3) . . ?
C42 C43 C44 118.4(3) . . ?
C36 C37 C38 119.6(3) . . ?
N7 C40 C41 124.0(3) . . ?
C22 C23 C24 118.6(3) . . ?
C24 C25 C26 118.7(3) . . ?
C4 C3 C2 120.2(3) . . ?
F6 C18 C19 117.3(2) . . ?
F6 C18 C17 118.5(3) . . ?
C17 C18 C19 124.2(3) . . ?
F2 C5 C6 117.8(2) . . ?
F2 C5 C4 118.1(2) . . ?
C4 C5 C6 124.1(3) . . ?
C18 C17 C16 118.8(3) . . ?
C14 C15 C16 118.6(3) . . ?
C39 C38 C37 118.9(3) . . ?
F9 C27 C32 117.4(2) . . ?
F9 C27 C28 117.9(2) . . ?
C28 C27 C32 124.7(2) . . ?
C25 C24 C23 120.4(3) . . ?
C27 C28 C29 118.7(3) . . ?
C41 C42 C43 120.4(3) . . ?
C35 C34 N6 126.1(2) . . ?
C35 C34 C39 114.8(2) . . ?
C39 C34 N6 119.0(2) . . ?
O1 C45 C46 107.7(2) . . ?
C42 C41 C40 117.6(3) . . ?
C48 C47 C46 101.4(2) . . ?
C47 C46 C45 102.9(2) . . ?
C17 C16 C15 119.8(3) . . ?
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 N1 2.383(2) . ?
Er1 N2 2.424(2) . ?
Er1 N3 2.432(2) . ?
Er1 N4 2.350(2) . ?
Er1 N7 2.433(2) . ?
Er1 C7 2.826(3) . ?
Er1 N5 2.430(2) . ?
Er1 N6 2.389(2) . ?
Er1 C20 2.796(3) . ?
Er1 C33 2.842(3) . ?
F4 C13 1.354(3) . ?
F12 C39 1.352(3) . ?
F1 C1 1.355(3) . ?
F3 C9 1.369(3) . ?
F7 C22 1.362(3) . ?
F11 C35 1.361(3) . ?
F10 C31 1.364(3) . ?
F9 C27 1.354(3) . ?
F5 C14 1.355(3) . ?
F8 C26 1.354(3) . ?
F2 C5 1.362(3) . ?
F6 C18 1.359(3) . ?
O1 C48 1.436(4) . ?
O1 C45 1.437(4) . ?
N1 C7 1.329(3) . ?
N1 C6 1.401(3) . ?
N2 C7 1.326(3) . ?
N2 C8 1.403(3) . ?
N3 C20 1.318(3) . ?
N3 C19 1.403(3) . ?
N4 C21 1.402(3) . ?
N4 C20 1.333(3) . ?
N7 C44 1.338(4) . ?
N7 C40 1.351(4) . ?
N5 C32 1.398(3) . ?
N5 C33 1.329(3) . ?
C13 C8 1.395(4) . ?
C13 C12 1.379(4) . ?
C8 C9 1.395(4) . ?
N6 C33 1.332(3) . ?
N6 C34 1.405(3) . ?
C10 C9 1.378(4) . ?
C10 C11 1.387(4) . ?
C21 C22 1.397(4) . ?
C21 C26 1.392(4) . ?
C35 C36 1.379(4) . ?
C35 C34 1.386(4) . ?
C6 C1 1.397(4) . ?
C6 C5 1.397(4) . ?
C22 C23 1.380(4) . ?
C14 C19 1.392(4) . ?
C14 C15 1.375(4) . ?
C31 C32 1.398(4) . ?
C31 C30 1.377(4) . ?
C1 C2 1.377(4) . ?
C11 C12 1.392(4) . ?
C26 C25 1.383(4) . ?
C32 C27 1.397(4) . ?
C19 C18 1.395(4) . ?
C36 C37 1.387(4) . ?
C48 C47 1.507(4) . ?
C4 C3 1.387(4) . ?
C4 C5 1.377(4) . ?
C29 C30 1.389(4) . ?
C29 C28 1.385(4) . ?
C39 C38 1.374(4) . ?
C39 C34 1.397(4) . ?
C2 C3 1.389(4) . ?
C44 C43 1.389(4) . ?
C43 C42 1.381(5) . ?
C37 C38 1.394(4) . ?
C40 C41 1.373(4) . ?
C23 C24 1.387(5) . ?
C25 C24 1.379(5) . ?
C18 C17 1.373(4) . ?
C17 C16 1.387(5) . ?
C15 C16 1.397(5) . ?
C27 C28 1.381(4) . ?
C42 C41 1.367(5) . ?
C45 C46 1.534(4) . ?
C47 C46 1.530(4) . ?
