#------------------------------------------------------------------------------
#$Date: 2019-07-18 10:21:52 +0200 (jue 18 de jul de 2019) $
#$Revision: 217148 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/31/7233198.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_7233198
loop_
_publ_author_name
'Pablo Martin-Ramos'
'Manuela Ramos Silva'
'Carmen Coya'
'Carlos Zaldo'
'Angel Luis Alvarez'
'Susana Alvarez-Garcia'
'Ana M. Matos Beja'
'Jesus Martin-Gil'
_publ_section_title
;
 Novel erbium(III) fluorinated beta-diketonate complexes with N,N-donors
 for optoelectronics: from synthesis to solution-processed devices
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2725
_journal_page_last               2734
_journal_paper_doi               10.1039/C3TC00649B
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C36 H36 Er F9 N3 O8'
_chemical_formula_sum            'C36 H36 Er F9 N3 O8'
_chemical_formula_weight         976.94
_chemical_name_systematic
;
tris(1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedionate)
mono(5-nitro-1,10-phenanthroline)erbium(III)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.5580(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2828(4)
_cell_length_b                   16.9860(5)
_cell_length_c                   18.2384(5)
_cell_measurement_reflns_used    6360
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.8477
_cell_measurement_theta_min      2.3701
_cell_volume                     4169.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40051
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         7975
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0539P)²+0.2489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                5008
_reflns_number_total             7975
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7233198
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.976862(18) 0.214212(15) 0.230254(13) 0.05398(9) Uani 1 1 d . . .
C13 C 0.8716(7) 0.0394(5) 0.0291(5) 0.117(3) Uani 1 1 d . A .
C14 C 0.9376(4) 0.0663(4) 0.1099(3) 0.0713(17) Uani 1 1 d . . .
C15 C 1.0009(5) 0.0133(4) 0.1565(4) 0.084(2) Uani 1 1 d . A .
H15 H 1.0038 -0.0370 0.1373 0.100 Uiso 1 1 calc R . .
C16 C 1.0627(4) 0.0311(3) 0.2329(3) 0.0614(15) Uani 1 1 d . . .
C17 C 1.1383(5) -0.0281(4) 0.2794(4) 0.0776(18) Uani 1 1 d . A .
C18 C 1.2046(7) -0.0542(6) 0.2359(5) 0.162(4) Uani 1 1 d . . .
H18A H 1.1650 -0.0735 0.1856 0.243 Uiso 1 1 calc R A .
H18B H 1.2475 -0.0954 0.2643 0.243 Uiso 1 1 calc R . .
H18C H 1.2440 -0.0105 0.2298 0.243 Uiso 1 1 calc R . .
C19 C 1.0831(7) -0.0997(5) 0.2954(6) 0.168(4) Uani 1 1 d . . .
H19A H 1.0338 -0.0825 0.3170 0.253 Uiso 1 1 calc R A .
H19B H 1.1295 -0.1340 0.3316 0.253 Uiso 1 1 calc R . .
H19C H 1.0514 -0.1274 0.2476 0.253 Uiso 1 1 calc R . .
C20 C 1.2010(6) 0.0048(4) 0.3588(4) 0.129(3) Uani 1 1 d . . .
H20A H 1.2407 0.0478 0.3516 0.194 Uiso 1 1 calc R A .
H20B H 1.2436 -0.0358 0.3888 0.194 Uiso 1 1 calc R . .
H20C H 1.1579 0.0231 0.3859 0.194 Uiso 1 1 calc R . .
C21 C 0.6492(8) 0.2606(8) 0.1785(7) 0.155(5) Uani 1 1 d . A .
C22 C 0.7499(5) 0.2275(4) 0.2259(5) 0.085(2) Uani 1 1 d . . .
C23 C 0.7645(5) 0.2008(4) 0.2999(4) 0.100(2) Uani 1 1 d . A .
H23 H 0.7123 0.2047 0.3194 0.120 Uiso 1 1 calc R . .
C24 C 0.8550(5) 0.1674(4) 0.3479(4) 0.0722(17) Uani 1 1 d . . .
C25 C 0.8626(6) 0.1327(5) 0.4272(4) 0.093(2) Uani 1 1 d . A .
C26 C 0.7942(9) 0.0666(6) 0.4151(5) 0.232(7) Uani 1 1 d . . .
H26A H 0.7932 0.0478 0.4645 0.348 Uiso 1 1 calc R A .
H26B H 0.8156 0.0251 0.3887 0.348 Uiso 1 1 calc R . .
H26C H 0.7287 0.0834 0.3841 0.348 Uiso 1 1 calc R . .
C27 C 0.9686(7) 0.1076(6) 0.4701(5) 0.149(4) Uani 1 1 d . . .
H27A H 0.9728 0.0854 0.5195 0.223 Uiso 1 1 calc R A .
H27B H 1.0116 0.1526 0.4782 0.223 Uiso 1 1 calc R . .
H27C H 0.9886 0.0690 0.4399 0.223 Uiso 1 1 calc R . .
C28 C 0.8397(8) 0.1959(6) 0.4782(5) 0.162(4) Uani 1 1 d . . .
H28A H 0.7691 0.2023 0.4638 0.244 Uiso 1 1 calc R A .
H28B H 0.8692 0.2448 0.4710 0.244 Uiso 1 1 calc R . .
H28C H 0.8665 0.1804 0.5318 0.244 Uiso 1 1 calc R . .
C29 C 0.9695(8) 0.4326(5) 0.0835(5) 0.110(3) Uani 1 1 d . A .
C30 C 0.9628(5) 0.3877(4) 0.1517(4) 0.0733(18) Uani 1 1 d . . .
C31 C 0.9519(6) 0.4309(4) 0.2108(4) 0.106(3) Uani 1 1 d . A .
H31 H 0.9472 0.4853 0.2050 0.128 Uiso 1 1 calc R . .
C32 C 0.9473(7) 0.3986(4) 0.2797(4) 0.104(3) Uani 1 1 d . . .
C33 C 0.9284(12) 0.4509(5) 0.3420(6) 0.176(5) Uani 1 1 d . A .
C34 C 0.8366(13) 0.4951(10) 0.3075(8) 0.304(10) Uani 1 1 d . . .
H34A H 0.7807 0.4606 0.2992 0.456 Uiso 1 1 calc R A .
H34B H 0.8354 0.5169 0.2586 0.456 Uiso 1 1 calc R . .
H34C H 0.8332 0.5369 0.3419 0.456 Uiso 1 1 calc R . .
C35 C 0.9259(13) 0.4060(6) 0.4097(6) 0.294(9) Uani 1 1 d . . .
H35A H 0.9165 0.4414 0.4477 0.440 Uiso 1 1 calc R A .
H35B H 0.9876 0.3783 0.4318 0.440 Uiso 1 1 calc R . .
H35C H 0.8721 0.3690 0.3940 0.440 Uiso 1 1 calc R . .
C36 C 1.0173(15) 0.5093(9) 0.3688(8) 0.324(11) Uani 1 1 d . . .
H36A H 1.0348 0.5254 0.3246 0.487 Uiso 1 1 calc R A .
H36B H 1.0732 0.4839 0.4060 0.487 Uiso 1 1 calc R . .
H36C H 0.9988 0.5546 0.3922 0.487 Uiso 1 1 calc R . .
O1 O 0.8078(3) 0.2276(2) 0.1889(2) 0.0736(12) Uani 1 1 d . A .
O2 O 0.9294(3) 0.1662(2) 0.3286(2) 0.0657(10) Uani 1 1 d . A .
O3 O 0.9243(3) 0.1374(2) 0.12251(19) 0.0642(10) Uani 1 1 d . A .
O4 O 1.0568(3) 0.0940(2) 0.2646(2) 0.0618(10) Uani 1 1 d . A .
O5 O 0.9576(4) 0.3275(3) 0.2940(2) 0.0965(16) Uani 1 1 d . A .
O6 O 0.9674(3) 0.3147(2) 0.1464(2) 0.0664(11) Uani 1 1 d . A .
F1 F 0.7773(4) 0.0508(4) 0.0206(3) 0.171(2) Uani 1 1 d . . .
F2 F 0.8858(5) 0.0828(3) -0.0257(3) 0.162(2) Uani 1 1 d . . .
F3 F 0.8848(5) -0.0324(3) 0.0120(3) 0.199(3) Uani 1 1 d . . .
F4 F 1.0362(5) 0.4019(4) 0.0563(4) 0.189(3) Uani 1 1 d . . .
F5 F 0.8903(5) 0.4269(4) 0.0238(3) 0.177(3) Uani 1 1 d . . .
F6 F 0.9892(6) 0.5054(3) 0.0924(3) 0.199(3) Uani 1 1 d . . .
F7 F 0.6526(4) 0.3275(3) 0.1513(4) 0.167(2) Uani 1 1 d . . .
F8 F 0.6045(5) 0.2173(5) 0.1183(7) 0.257(6) Uani 1 1 d . . .
F9 F 0.5860(6) 0.2641(7) 0.2139(6) 0.330(6) Uani 1 1 d . . .
N1A N 1.1501(8) 0.2337(5) 0.3364(5) 0.051(2) Uiso 0.544(5) 1 d P A 1
N2A N 1.1351(8) 0.2065(7) 0.1882(7) 0.058(3) Uiso 0.544(5) 1 d P A 1
N3A N 1.5142(9) 0.2210(7) 0.4068(8) 0.120(4) Uiso 0.544(5) 1 d PD A 1
C1A C 1.1587(9) 0.2455(6) 0.4077(7) 0.061(3) Uiso 0.544(5) 1 d P A 1
H1A H 1.0997 0.2501 0.4184 0.074 Uiso 0.544(5) 1 calc PR A 1
C2A C 1.2481(11) 0.2523(8) 0.4727(9) 0.069(4) Uiso 0.544(5) 1 d P A 1
H2A H 1.2489 0.2631 0.5229 0.083 Uiso 0.544(5) 1 calc PR A 1
C3A C 1.3383(11) 0.2407(7) 0.4530(9) 0.080(4) Uiso 0.544(5) 1 d P A 1
H3A H 1.4004 0.2415 0.4917 0.096 Uiso 0.544(5) 1 calc PR A 1
C4A C 1.3302(10) 0.2285(6) 0.3760(7) 0.066(3) Uiso 0.544(5) 1 d P A 1
C5A C 1.2355(7) 0.2232(6) 0.3175(7) 0.047(3) Uiso 0.544(5) 1 d P A 1
C6A C 1.4085(9) 0.2215(8) 0.3512(9) 0.065(4) Uiso 0.544(5) 1 d PD A 1
C7A C 1.4044(9) 0.1993(7) 0.2753(8) 0.074(3) Uiso 0.544(5) 1 d P A 1
C8A C 1.3123(10) 0.1953(8) 0.2181(10) 0.066(4) Uiso 0.544(5) 1 d P A 1
C9A C 1.2251(7) 0.2095(6) 0.2387(7) 0.047(3) Uiso 0.544(5) 1 d P A 1
C10A C 1.2993(11) 0.1834(7) 0.1427(8) 0.076(4) Uiso 0.544(5) 1 d P A 1
H10A H 1.3543 0.1761 0.1270 0.091 Uiso 0.544(5) 1 calc PR A 1
C11A C 1.2049(10) 0.1820(8) 0.0882(9) 0.083(4) Uiso 0.544(5) 1 d P A 1
H11A H 1.1945 0.1686 0.0366 0.099 Uiso 0.544(5) 1 calc PR A 1
C12A C 1.1224(6) 0.2022(5) 0.1145(5) 0.079(5) Uiso 0.544(5) 1 d P A 1
H12A H 1.0601 0.2122 0.0782 0.095 Uiso 0.544(5) 1 calc PR A 1
O7A O 1.5768(6) 0.1775(5) 0.3987(5) 0.173(5) Uiso 0.544(5) 1 d PRD A 1
O8A O 1.5340(6) 0.2756(5) 0.4401(5) 0.170(5) Uiso 0.544(5) 1 d PRD A 1
N1B N 1.1165(10) 0.2445(7) 0.3451(8) 0.068(4) Uiso 0.456(5) 1 d P A 2
N2B N 1.1344(11) 0.2211(9) 0.2043(9) 0.070(5) Uiso 0.456(5) 1 d P A 2
N3B N 1.5024(11) 0.1918(9) 0.3321(9) 0.119(5) Uiso 0.456(5) 1 d PD A 2
C1B C 1.1060(12) 0.2590(8) 0.4155(9) 0.076(4) Uiso 0.456(5) 1 d P A 2
H1B H 1.0431 0.2682 0.4184 0.091 Uiso 0.456(5) 1 calc PR A 2
C2B C 1.1917(15) 0.2601(11) 0.4855(12) 0.112(6) Uiso 0.456(5) 1 d P A 2
H2B H 1.1875 0.2709 0.5343 0.134 Uiso 0.456(5) 1 calc PR A 2
C3B C 1.2807(17) 0.2438(12) 0.4742(13) 0.091(7) Uiso 0.456(5) 1 d P A 2
H3B H 1.3356 0.2396 0.5193 0.109 Uiso 0.456(5) 1 calc PR A 2
C4B C 1.2982(13) 0.2338(9) 0.4118(11) 0.077(4) Uiso 0.456(5) 1 d P A 2
C5B C 1.2081(12) 0.2322(7) 0.3423(8) 0.053(3) Uiso 0.456(5) 1 d P A 2
C6B C 1.3868(15) 0.2198(10) 0.4027(12) 0.102(6) Uiso 0.456(5) 1 d P A 2
C7B C 1.4026(12) 0.2037(11) 0.3335(12) 0.076(6) Uiso 0.456(5) 1 d PD A 2
C8B C 1.3126(11) 0.2060(8) 0.2628(10) 0.070(4) Uiso 0.456(5) 1 d P A 2
C9B C 1.2226(10) 0.2187(8) 0.2715(11) 0.058(4) Uiso 0.456(5) 1 d P A 2
C10B C 1.3175(16) 0.1948(11) 0.1909(13) 0.090(7) Uiso 0.456(5) 1 d P A 2
H10B H 1.3798 0.1865 0.1866 0.108 Uiso 0.456(5) 1 calc PR A 2
C11B C 1.2380(15) 0.1950(10) 0.1245(11) 0.083(5) Uiso 0.456(5) 1 d P A 2
H11B H 1.2442 0.1919 0.0755 0.100 Uiso 0.456(5) 1 calc PR A 2
C12B C 1.1449(15) 0.2002(10) 0.1356(14) 0.093(6) Uiso 0.456(5) 1 d P A 2
H12B H 1.0880 0.1887 0.0938 0.111 Uiso 0.456(5) 1 calc PR A 2
O7B O 1.5642(11) 0.2376(8) 0.3787(9) 0.133(5) Uiso 0.456(5) 1 d PD A 2
O8B O 1.5057(9) 0.1444(8) 0.2879(8) 0.136(5) Uiso 0.456(5) 1 d PD 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'
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'
F F 0.0171 0.0103 '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'
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
O6 Er1 O3 85.47(14) . .
O6 Er1 O2 146.92(15) . .
O3 Er1 O2 112.21(14) . .
O6 Er1 O1 83.39(14) . .
O3 Er1 O1 76.38(14) . .
O2 Er1 O1 74.62(14) . .
O6 Er1 O5 73.88(15) . .
O3 Er1 O5 148.68(15) . .
O2 Er1 O5 77.55(15) . .
O1 Er1 O5 78.05(17) . .
O6 Er1 O4 139.27(14) . .
O3 Er1 O4 73.60(13) . .
O2 Er1 O4 73.78(13) . .
O1 Er1 O4 123.08(14) . .
O5 Er1 O4 136.66(13) . .
O6 Er1 N1B 105.7(3) . .
O3 Er1 N1B 144.3(3) . .
O2 Er1 N1B 76.7(3) . .
O1 Er1 N1B 137.6(4) . .
O5 Er1 N1B 65.8(3) . .
O4 Er1 N1B 76.4(3) . .
O6 Er1 N2B 71.7(4) . .
O3 Er1 N2B 85.4(4) . .
O2 Er1 N2B 134.8(4) . .
O1 Er1 N2B 150.1(4) . .
O5 Er1 N2B 109.2(4) . .
O4 Er1 N2B 72.2(4) . .
N1B Er1 N2B 67.2(5) . .
O6 Er1 N1A 103.5(2) . .
O3 Er1 N1A 132.4(2) . .
O2 Er1 N1A 85.3(2) . .
O1 Er1 N1A 150.3(3) . .
O5 Er1 N1A 76.3(3) . .
O4 Er1 N1A 69.6(2) . .
N1B Er1 N1A 12.6(3) . .
N2B Er1 N1A 55.4(4) . .
O6 Er1 N2A 72.7(3) . .
O3 Er1 N2A 77.6(3) . .
O2 Er1 N2A 136.7(3) . .
O1 Er1 N2A 145.8(3) . .
O5 Er1 N2A 116.6(3) . .
O4 Er1 N2A 68.9(3) . .
N1B Er1 N2A 73.8(4) . .
N2B Er1 N2A 7.9(5) . .
N1A Er1 N2A 61.7(3) . .
F3 C13 F2 106.0(8) . .
F3 C13 F1 109.7(8) . .
F2 C13 F1 103.8(7) . .
F3 C13 C14 115.1(7) . .
F2 C13 C14 111.3(7) . .
F1 C13 C14 110.2(7) . .
O3 C14 C15 129.3(5) . .
O3 C14 C13 112.5(6) . .
C15 C14 C13 118.2(6) . .
C14 C15 C16 122.9(6) . .
C14 C15 H15 118.5 . .
C16 C15 H15 118.5 . .
O4 C16 C15 122.1(5) . .
O4 C16 C17 117.5(5) . .
C15 C16 C17 120.3(6) . .
C18 C17 C16 111.2(6) . .
C18 C17 C19 109.0(7) . .
C16 C17 C19 108.6(6) . .
C18 C17 C20 109.8(7) . .
C16 C17 C20 111.7(5) . .
C19 C17 C20 106.6(7) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
F7 C21 F9 106.6(11) . .
F7 C21 F8 104.7(9) . .
F9 C21 F8 102.9(12) . .
F7 C21 C22 114.1(9) . .
F9 C21 C22 115.1(9) . .
F8 C21 C22 112.2(11) . .
O1 C22 C23 129.1(6) . .
O1 C22 C21 111.7(7) . .
C23 C22 C21 119.2(7) . .
C22 C23 C24 123.2(6) . .
C22 C23 H23 118.4 . .
C24 C23 H23 118.4 . .
O2 C24 C23 122.0(6) . .
O2 C24 C25 118.0(6) . .
C23 C24 C25 120.0(6) . .
C26 C25 C27 111.5(8) . .
C26 C25 C28 111.5(8) . .
C27 C25 C28 105.3(7) . .
C26 C25 C24 108.7(7) . .
C27 C25 C24 109.8(6) . .
C28 C25 C24 110.0(6) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
F6 C29 F5 106.0(8) . .
F6 C29 F4 106.1(8) . .
F5 C29 F4 101.1(7) . .
F6 C29 C30 117.8(7) . .
F5 C29 C30 112.7(8) . .
F4 C29 C30 111.6(7) . .
O6 C30 C31 128.5(6) . .
O6 C30 C29 115.1(6) . .
C31 C30 C29 116.4(7) . .
C30 C31 C32 123.9(6) . .
C30 C31 H31 118.0 . .
C32 C31 H31 118.0 . .
O5 C32 C31 122.5(7) . .
O5 C32 C33 116.5(7) . .
C31 C32 C33 120.9(7) . .
C34 C33 C35 111.2(14) . .
C34 C33 C32 109.5(10) . .
C35 C33 C32 112.6(7) . .
C34 C33 C36 109.2(11) . .
C35 C33 C36 108.4(12) . .
C32 C33 C36 105.8(11) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C22 O1 Er1 130.4(4) . .
C24 O2 Er1 137.4(4) . .
C14 O3 Er1 133.3(4) . .
C16 O4 Er1 137.9(3) . .
C32 O5 Er1 137.2(4) . .
C30 O6 Er1 133.6(4) . .
C1A N1A C5A 118.7(12) . .
C1A N1A Er1 121.3(9) . .
C5A N1A Er1 119.7(7) . .
C12A N2A C9A 119.6(12) . .
C12A N2A Er1 118.1(7) . .
C9A N2A Er1 122.2(10) . .
O8A N3A O7A 121.5(12) . .
O8A N3A C6A 112.5(11) . .
O7A N3A C6A 122.5(11) . .
N1A C1A C2A 127.7(13) . .
N1A C1A H1A 116.2 . .
C2A C1A H1A 116.2 . .
C1A C2A C3A 113.7(13) . .
C1A C2A H2A 123.1 . .
C3A C2A H2A 123.1 . .
C4A C3A C2A 119.2(14) . .
C4A C3A H3A 120.4 . .
C2A C3A H3A 120.4 . .
C6A C4A C3A 123.8(13) . .
C6A C4A C5A 115.7(13) . .
C3A C4A C5A 120.5(13) . .
N1A C5A C9A 118.2(9) . .
N1A C5A C4A 120.2(12) . .
C9A C5A C4A 121.6(10) . .
C4A C6A C7A 125.8(12) . .
C4A C6A N3A 122.2(14) . .
C7A C6A N3A 111.0(12) . .
C8A C7A C6A 118.0(13) . .
C10A C8A C7A 123.5(14) . .
C10A C8A C9A 117.4(12) . .
C7A C8A C9A 119.0(15) . .
N2A C9A C5A 117.7(11) . .
N2A C9A C8A 123.0(12) . .
C5A C9A C8A 119.2(10) . .
C8A C10A C11A 120.5(13) . .
C8A C10A H10A 119.8 . .
C11A C10A H10A 119.8 . .
C10A C11A C12A 117.5(13) . .
C10A C11A H11A 121.3 . .
C12A C11A H11A 121.3 . .
N2A C12A C11A 120.5(10) . .
N2A C12A H12A 119.7 . .
C11A C12A H12A 119.7 . .
C5B N1B C1B 118.6(13) . .
C5B N1B Er1 117.9(10) . .
C1B N1B Er1 122.4(10) . .
C12B N2B C9B 116.4(15) . .
C12B N2B Er1 123.9(12) . .
C9B N2B Er1 115.7(11) . .
O8B N3B O7B 135.8(17) . .
O8B N3B C7B 112.3(16) . .
O7B N3B C7B 111.8(15) . .
N1B C1B C2B 120.5(16) . .
N1B C1B H1B 119.8 . .
C2B C1B H1B 119.8 . .
C3B C2B C1B 114.5(19) . .
C3B C2B H2B 122.7 . .
C1B C2B H2B 122.7 . .
C4B C3B C2B 129(2) . .
C4B C3B H3B 115.3 . .
C2B C3B H3B 115.3 . .
C3B C4B C6B 128(2) . .
C3B C4B C5B 113.6(19) . .
C6B C4B C5B 118.4(19) . .
N1B C5B C9B 120.6(13) . .
N1B C5B C4B 123.2(14) . .
C9B C5B C4B 116.3(16) . .
C4B C6B C7B 126(2) . .
C6B C7B N3B 120.4(17) . .
C6B C7B C8B 115.5(15) . .
N3B C7B C8B 124.0(17) . .
C10B C8B C9B 119.5(17) . .
C10B C8B C7B 121.9(15) . .
C9B C8B C7B 118.6(16) . .
C8B C9B C5B 124.9(17) . .
C8B C9B N2B 119.8(17) . .
C5B C9B N2B 115.3(13) . .
C8B C10B C11B 125(2) . .
C8B C10B H10B 117.7 . .
C11B C10B H10B 117.7 . .
C10B C11B C12B 115(2) . .
C10B C11B H11B 122.6 . .
C12B C11B H11B 122.6 . .
N2B C12B C11B 123(2) . .
N2B C12B H12B 118.4 . .
C11B C12B H12B 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O6 2.266(4) .
Er1 O3 2.267(4) .
Er1 O2 2.271(4) .
Er1 O1 2.287(4) .
Er1 O5 2.313(4) .
Er1 O4 2.322(4) .
Er1 N1B 2.415(13) .
Er1 N2B 2.452(16) .
Er1 N1A 2.602(10) .
Er1 N2A 2.621(13) .
C13 F3 1.288(9) .
C13 F2 1.312(10) .
C13 F1 1.319(10) .
C13 C14 1.529(9) .
C14 O3 1.256(7) .
C14 C15 1.356(8) .
C15 C16 1.410(7) .
C15 H15 0.9300 .
C16 O4 1.231(6) .
C16 C17 1.511(8) .
C17 C18 1.492(10) .
C17 C19 1.529(10) .
C17 C20 1.532(9) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 F7 1.247(12) .
C21 F9 1.275(11) .
C21 F8 1.297(15) .
C21 C22 1.516(11) .
C22 O1 1.231(8) .
C22 C23 1.371(10) .
C23 C24 1.414(9) .
C23 H23 0.9300 .
C24 O2 1.226(7) .
C24 C25 1.534(8) .
C25 C26 1.455(11) .
C25 C27 1.514(10) .
C25 C28 1.525(10) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
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 F6 1.268(9) .
C29 F5 1.285(9) .
C29 F4 1.320(10) .
C29 C30 1.488(9) .
C30 O6 1.247(7) .
C30 C31 1.355(9) .
C31 C32 1.392(9) .
C31 H31 0.9300 .
C32 O5 1.234(7) .
C32 C33 1.536(11) .
C33 C34 1.458(17) .
C33 C35 1.461(13) .
C33 C36 1.556(19) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
N1A C1A 1.280(14) .
N1A C5A 1.385(15) .
N2A C12A 1.298(17) .
N2A C9A 1.308(14) .
N3A O8A 1.093(11) .
N3A O7A 1.206(12) .
N3A C6A 1.511(13) .
C1A C2A 1.427(17) .
C1A H1A 0.9300 .
C2A C3A 1.46(2) .
C2A H2A 0.9300 .
C3A C4A 1.386(19) .
C3A H3A 0.9300 .
C4A C6A 1.344(19) .
C4A C5A 1.418(15) .
C5A C9A 1.415(16) .
C6A C7A 1.42(2) .
C7A C8A 1.380(18) .
C8A C10A 1.34(2) .
C8A C9A 1.435(18) .
C10A C11A 1.383(19) .
C10A H10A 0.9300 .
C11A C12A 1.454(16) .
C11A H11A 0.9300 .
C12A H12A 0.9300 .
N1B C5B 1.34(2) .
N1B C1B 1.365(19) .
N2B C12B 1.36(3) .
N2B C9B 1.43(2) .
N3B O8B 1.152(13) .
N3B O7B 1.266(14) .
N3B C7B 1.449(15) .
C1B C2B 1.44(2) .
C1B H1B 0.9300 .
C2B C3B 1.38(3) .
C2B H2B 0.9300 .
C3B C4B 1.26(3) .
C3B H3B 0.9300 .
C4B C6B 1.35(3) .
C4B C5B 1.47(2) .
C5B C9B 1.39(2) .
C6B C7B 1.38(3) .
C7B C8B 1.49(2) .
C8B C10B 1.35(3) .
C8B C9B 1.37(2) .
C10B C11B 1.35(3) .
C10B H10B 0.9300 .
C11B C12B 1.41(2) .
C11B H11B 0.9300 .
C12B H12B 0.9300 .
