#------------------------------------------------------------------------------
#$Date: 2019-07-18 11:21:40 +0300 (Thu, 18 Jul 2019) $
#$Revision: 217147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/31/7233197.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_7233197
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         'C48 H46 Er F9 N2 O6'
_chemical_formula_sum            'C48 H46 Er F9 N2 O6'
_chemical_formula_weight         1085.13
_chemical_name_systematic
;
tris(1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedionate)
mono(bathophenanthroline)erbium(III)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.901(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4630(5)
_cell_length_b                   14.2801(4)
_cell_length_c                   21.6052(7)
_cell_measurement_reflns_used    3069
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.27
_cell_measurement_theta_min      2.53
_cell_volume                     5003.6(3)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.1217
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40965
_diffrn_reflns_theta_full        25.83
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                4816
_reflns_number_total             9488
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7233197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.20536(2) 0.44709(2) 0.240648(16) 0.04973(13) Uani 1 1 d . . .
N1 N 0.3256(3) 0.3989(4) 0.3224(3) 0.0467(15) Uani 1 1 d . . .
N2 N 0.1991(3) 0.2851(4) 0.2862(3) 0.0483(15) Uani 1 1 d . . .
C1 C 0.3906(4) 0.4547(5) 0.3392(3) 0.0541(19) Uani 1 1 d . . .
H1 H 0.3898 0.5137 0.3209 0.065 Uiso 1 1 calc R . .
C2 C 0.4595(4) 0.4294(5) 0.3825(3) 0.054(2) Uani 1 1 d . . .
H2 H 0.5031 0.4711 0.3924 0.065 Uiso 1 1 calc R . .
C3 C 0.4635(4) 0.3429(5) 0.4108(3) 0.0480(18) Uani 1 1 d . . .
C4 C 0.3941(4) 0.2828(5) 0.3957(3) 0.0405(17) Uani 1 1 d . . .
C5 C 0.3276(4) 0.3145(5) 0.3510(3) 0.0400(16) Uani 1 1 d . . .
C6 C 0.2592(4) 0.2530(5) 0.3328(3) 0.0416(17) Uani 1 1 d . . .
C7 C 0.2566(4) 0.1636(5) 0.3600(3) 0.0465(18) Uani 1 1 d . . .
C9 C 0.3906(4) 0.1921(5) 0.4215(3) 0.0508(19) Uani 1 1 d . . .
H9 H 0.4352 0.1706 0.4503 0.061 Uiso 1 1 calc R . .
C8 C 0.3256(4) 0.1365(5) 0.4057(3) 0.054(2) Uani 1 1 d . . .
H8 H 0.3251 0.0784 0.4251 0.065 Uiso 1 1 calc R . .
C10 C 0.1863(4) 0.1067(5) 0.3390(4) 0.056(2) Uani 1 1 d . . .
C11 C 0.1286(5) 0.1392(5) 0.2909(4) 0.065(2) Uani 1 1 d . . .
H11 H 0.0836 0.1019 0.2748 0.078 Uiso 1 1 calc R . .
C12 C 0.1366(4) 0.2271(5) 0.2659(4) 0.065(2) Uani 1 1 d . . .
H12 H 0.0961 0.2469 0.2330 0.078 Uiso 1 1 calc R . .
C13 C 0.1722(4) 0.0144(6) 0.3687(5) 0.065(2) Uani 1 1 d . . .
C18 C 0.1807(4) 0.0064(6) 0.4327(5) 0.074(3) Uani 1 1 d . . .
H18 H 0.2028 0.0562 0.4578 0.089 Uiso 1 1 calc R . .
C17 C 0.1574(6) -0.0730(8) 0.4607(6) 0.092(3) Uani 1 1 d . . .
H17 H 0.1623 -0.0777 0.5041 0.110 Uiso 1 1 calc R . .
C16 C 0.1269(7) -0.1449(9) 0.4221(8) 0.118(5) Uani 1 1 d . . .
H16 H 0.1100 -0.1989 0.4403 0.142 Uiso 1 1 calc R . .
C15 C 0.1198(6) -0.1422(7) 0.3590(7) 0.104(4) Uani 1 1 d . . .
H15 H 0.1006 -0.1941 0.3347 0.125 Uiso 1 1 calc R . .
C14 C 0.1417(5) -0.0599(7) 0.3305(5) 0.090(3) Uani 1 1 d . . .
H14 H 0.1359 -0.0553 0.2870 0.107 Uiso 1 1 calc R . .
C19 C 0.5388(4) 0.3152(5) 0.4551(4) 0.058(2) Uani 1 1 d . . .
C20 C 0.5877(5) 0.2432(6) 0.4404(4) 0.067(2) Uani 1 1 d . . .
H20 H 0.5731 0.2104 0.4030 0.081 Uiso 1 1 calc R . .
C21 C 0.6587(5) 0.2201(6) 0.4817(5) 0.088(3) Uani 1 1 d . . .
H21 H 0.6920 0.1713 0.4722 0.106 Uiso 1 1 calc R . .
C22 C 0.6800(6) 0.2687(8) 0.5362(5) 0.100(3) Uani 1 1 d . . .
H22 H 0.7282 0.2530 0.5634 0.120 Uiso 1 1 calc R . .
C23 C 0.6322(6) 0.3398(7) 0.5519(4) 0.097(3) Uani 1 1 d . . .
H23 H 0.6469 0.3722 0.5895 0.116 Uiso 1 1 calc R . .
C24 C 0.5621(5) 0.3624(6) 0.5108(4) 0.075(3) Uani 1 1 d . . .
H24 H 0.5292 0.4112 0.5208 0.090 Uiso 1 1 calc R . .
C25 C 0.1682(8) 0.2665(10) 0.0641(6) 0.107(4) Uani 1 1 d . . .
C26 C 0.2143(5) 0.3352(6) 0.1099(4) 0.067(2) Uani 1 1 d . . .
C27 C 0.2813(5) 0.3792(6) 0.0942(4) 0.074(3) Uani 1 1 d . . .
H27 H 0.2933 0.3700 0.0542 0.089 Uiso 1 1 calc R . .
O1 O 0.3191(3) 0.4563(4) 0.1893(3) 0.0650(14) Uani 1 1 d . . .
O2 O 0.1849(3) 0.3427(4) 0.1592(2) 0.0659(15) Uani 1 1 d . . .
C28 C 0.3325(5) 0.4372(6) 0.1353(4) 0.065(2) Uani 1 1 d . . .
C29 C 0.4095(5) 0.4814(6) 0.1167(4) 0.069(2) Uani 1 1 d . . .
C30 C 0.3865(8) 0.5453(11) 0.0641(7) 0.248(11) Uani 1 1 d . . .
H30A H 0.4347 0.5774 0.0557 0.371 Uiso 1 1 calc R . .
H30B H 0.3474 0.5901 0.0743 0.371 Uiso 1 1 calc R . .
H30C H 0.3622 0.5105 0.0275 0.371 Uiso 1 1 calc R . .
C32 C 0.4573(7) 0.5333(10) 0.1710(6) 0.186(7) Uani 1 1 d . . .
H32A H 0.5019 0.5665 0.1575 0.278 Uiso 1 1 calc R . .
H32B H 0.4791 0.4898 0.2035 0.278 Uiso 1 1 calc R . .
H32C H 0.4217 0.5771 0.1869 0.278 Uiso 1 1 calc R . .
C31 C 0.4663(8) 0.4078(9) 0.1007(8) 0.227(9) Uani 1 1 d . . .
H31A H 0.4477 0.3864 0.0585 0.341 Uiso 1 1 calc R . .
H31B H 0.4671 0.3562 0.1293 0.341 Uiso 1 1 calc R . .
H31C H 0.5209 0.4332 0.1040 0.341 Uiso 1 1 calc R . .
F3 F 0.0900(4) 0.2716(5) 0.0579(3) 0.152(3) Uani 1 1 d . . .
F2 F 0.1830(6) 0.1812(6) 0.0833(5) 0.217(5) Uani 1 1 d . . .
F1 F 0.1842(5) 0.2710(8) 0.0077(4) 0.226(5) Uani 1 1 d . . .
O3 O 0.1495(3) 0.5484(4) 0.1660(3) 0.0795(16) Uani 1 1 d . . .
O4 O 0.2671(3) 0.5911(4) 0.2680(2) 0.0651(15) Uani 1 1 d . . .
C33 C 0.3360(9) 0.7324(8) 0.2669(6) 0.108(4) Uani 1 1 d . . .
C34 C 0.2712(5) 0.6646(6) 0.2359(5) 0.073(2) Uani 1 1 d . . .
C35 C 0.2237(7) 0.6875(6) 0.1801(5) 0.091(3) Uani 1 1 d . . .
H35 H 0.2332 0.7447 0.1620 0.109 Uiso 1 1 calc R . .
C36 C 0.1606(6) 0.6295(7) 0.1479(4) 0.078(3) Uani 1 1 d . . .
C37 C 0.1033(7) 0.6623(9) 0.0888(6) 0.118(4) Uani 1 1 d . . .
C40 C 0.0931(13) 0.5912(12) 0.0407(6) 0.283(14) Uani 1 1 d . . .
H40A H 0.1426 0.5868 0.0229 0.425 Uiso 1 1 calc R . .
H40B H 0.0477 0.6074 0.0084 0.425 Uiso 1 1 calc R . .
H40C H 0.0824 0.5320 0.0588 0.425 Uiso 1 1 calc R . .
C38 C 0.0220(9) 0.6795(12) 0.1095(7) 0.221(8) Uani 1 1 d . . .
H38A H -0.0135 0.7138 0.0775 0.331 Uiso 1 1 calc R . .
H38B H 0.0309 0.7151 0.1478 0.331 Uiso 1 1 calc R . .
H38C H -0.0031 0.6207 0.1165 0.331 Uiso 1 1 calc R . .
C39 C 0.1260(10) 0.7543(12) 0.0638(8) 0.295(13) Uani 1 1 d . . .
H39A H 0.1756 0.7474 0.0464 0.442 Uiso 1 1 calc R . .
H39B H 0.1349 0.7993 0.0973 0.442 Uiso 1 1 calc R . .
H39C H 0.0821 0.7754 0.0317 0.442 Uiso 1 1 calc R . .
F4 F 0.3609(6) 0.7896(5) 0.2267(4) 0.197(4) Uani 1 1 d . . .
F5 F 0.3083(5) 0.7839(5) 0.3080(4) 0.185(4) Uani 1 1 d . . .
F6 F 0.4014(4) 0.6949(5) 0.2962(4) 0.143(3) Uani 1 1 d . . .
C41 C 0.0853(8) 0.5440(10) 0.4035(6) 0.105(4) Uani 1 1 d . . .
C42 C 0.0853(6) 0.4991(6) 0.3414(4) 0.064(2) Uani 1 1 d . . .
C43 C 0.0119(5) 0.4764(6) 0.3052(4) 0.079(3) Uani 1 1 d . . .
H43 H -0.0362 0.4894 0.3208 0.095 Uiso 1 1 calc R . .
C44 C 0.0046(5) 0.4342(5) 0.2456(4) 0.055(2) Uani 1 1 d . . .
C45 C -0.0793(5) 0.4062(6) 0.2091(4) 0.068(2) Uani 1 1 d . . .
C46 C -0.1490(6) 0.4655(9) 0.2226(7) 0.183(7) Uani 1 1 d . . .
H46A H -0.1439 0.5275 0.2064 0.274 Uiso 1 1 calc R . .
H46B H -0.1474 0.4687 0.2672 0.274 Uiso 1 1 calc R . .
H46C H -0.2003 0.4386 0.2028 0.274 Uiso 1 1 calc R . .
C47 C -0.0969(6) 0.3074(8) 0.2327(5) 0.129(4) Uani 1 1 d . . .
H47A H -0.1530 0.2906 0.2167 0.193 Uiso 1 1 calc R . .
H47B H -0.0880 0.3071 0.2778 0.193 Uiso 1 1 calc R . .
H47C H -0.0605 0.2630 0.2182 0.193 Uiso 1 1 calc R . .
C48 C -0.0777(7) 0.3987(11) 0.1405(5) 0.183(7) Uani 1 1 d . . .
H48A H -0.0817 0.4601 0.1222 0.274 Uiso 1 1 calc R . .
H48B H -0.1233 0.3612 0.1209 0.274 Uiso 1 1 calc R . .
H48C H -0.0270 0.3700 0.1343 0.274 Uiso 1 1 calc R . .
F7 F 0.0985(9) 0.6260(5) 0.4067(4) 0.273(8) Uani 1 1 d . . .
F9 F 0.0233(6) 0.5325(10) 0.4281(5) 0.279(8) Uani 1 1 d . . .
F10 F 0.1357(8) 0.5112(7) 0.4478(4) 0.219(5) Uani 1 1 d . . .
O5 O 0.1563(3) 0.4868(4) 0.3297(2) 0.0657(15) Uani 1 1 d . . .
O6 O 0.0660(3) 0.4166(3) 0.2223(2) 0.0573(14) 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'
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
O3 Er1 O5 106.6(2) . .
O3 Er1 O2 83.1(2) . .
O5 Er1 O2 141.64(19) . .
O3 Er1 O6 74.04(18) . .
O5 Er1 O6 72.86(18) . .
O2 Er1 O6 74.57(17) . .
O3 Er1 O4 73.7(2) . .
O5 Er1 O4 76.62(18) . .
O2 Er1 O4 140.57(19) . .
O6 Er1 O4 126.19(17) . .
O3 Er1 O1 83.41(19) . .
O5 Er1 O1 144.50(19) . .
O2 Er1 O1 72.27(18) . .
O6 Er1 O1 141.70(18) . .
O4 Er1 O1 73.74(18) . .
O3 Er1 N1 149.14(19) . .
O5 Er1 N1 79.94(18) . .
O2 Er1 N1 110.89(18) . .
O6 Er1 N1 135.30(18) . .
O4 Er1 N1 78.81(18) . .
O1 Er1 N1 75.57(18) . .
O3 Er1 N2 146.4(2) . .
O5 Er1 N2 81.63(18) . .
O2 Er1 N2 72.08(19) . .
O6 Er1 N2 77.72(17) . .
O4 Er1 N2 139.19(18) . .
O1 Er1 N2 109.07(18) . .
N1 Er1 N2 63.54(17) . .
C1 N1 C5 116.9(6) . .
C1 N1 Er1 121.8(5) . .
C5 N1 Er1 121.3(4) . .
C12 N2 C6 117.0(6) . .
C12 N2 Er1 121.4(5) . .
C6 N2 Er1 121.6(4) . .
N1 C1 C2 123.5(7) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.2 . .
C3 C2 C1 120.4(7) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 117.6(6) . .
C2 C3 C19 119.9(7) . .
C4 C3 C19 122.5(7) . .
C5 C4 C9 119.1(6) . .
C5 C4 C3 117.7(6) . .
C9 C4 C3 123.2(6) . .
N1 C5 C4 123.8(6) . .
N1 C5 C6 117.8(6) . .
C4 C5 C6 118.3(6) . .
N2 C6 C7 122.8(6) . .
N2 C6 C5 115.7(6) . .
C7 C6 C5 121.4(6) . .
C6 C7 C8 117.2(6) . .
C6 C7 C10 117.8(6) . .
C8 C7 C10 125.0(6) . .
C8 C9 C4 122.1(7) . .
C8 C9 H9 118.9 . .
C4 C9 H9 118.9 . .
C9 C8 C7 121.8(7) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C11 C10 C7 118.0(7) . .
C11 C10 C13 119.1(7) . .
C7 C10 C13 122.8(7) . .
C10 C11 C12 120.5(7) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
N2 C12 C11 123.6(7) . .
N2 C12 H12 118.2 . .
C11 C12 H12 118.2 . .
C18 C13 C14 120.0(9) . .
C18 C13 C10 120.6(8) . .
C14 C13 C10 119.0(9) . .
C17 C18 C13 121.9(10) . .
C17 C18 H18 119.1 . .
C13 C18 H18 119.1 . .
C16 C17 C18 117.0(12) . .
C16 C17 H17 121.5 . .
C18 C17 H17 121.5 . .
C15 C16 C17 123.8(13) . .
C15 C16 H16 118.1 . .
C17 C16 H16 118.1 . .
C16 C15 C14 118.8(12) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C13 C14 C15 118.4(10) . .
C13 C14 H14 120.8 . .
C15 C14 H14 120.8 . .
C24 C19 C20 118.9(7) . .
C24 C19 C3 120.6(7) . .
C20 C19 C3 120.5(7) . .
C19 C20 C21 119.5(8) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C22 C21 C20 120.0(8) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 121.5(9) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C22 C23 C24 118.2(9) . .
C22 C23 H23 120.9 . .
C24 C23 H23 120.9 . .
C23 C24 C19 121.9(8) . .
C23 C24 H24 119.0 . .
C19 C24 H24 119.0 . .
F3 C25 F1 105.4(12) . .
F3 C25 F2 102.6(12) . .
F1 C25 F2 107.0(12) . .
F3 C25 C26 114.6(10) . .
F1 C25 C26 115.2(11) . .
F2 C25 C26 110.9(11) . .
O2 C26 C27 128.5(8) . .
O2 C26 C25 113.1(8) . .
C27 C26 C25 118.4(9) . .
C26 C27 C28 123.0(8) . .
C26 C27 H27 118.5 . .
C28 C27 H27 118.5 . .
C28 O1 Er1 135.4(5) . .
C26 O2 Er1 133.3(5) . .
O1 C28 C27 122.7(8) . .
O1 C28 C29 116.2(8) . .
C27 C28 C29 121.1(8) . .
C30 C29 C31 110.6(11) . .
C30 C29 C32 109.5(10) . .
C31 C29 C32 105.4(10) . .
C30 C29 C28 110.3(8) . .
C31 C29 C28 110.7(8) . .
C32 C29 C28 110.3(8) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C36 O3 Er1 139.6(6) . .
C34 O4 Er1 131.0(6) . .
F6 C33 F5 105.5(12) . .
F6 C33 F4 105.1(13) . .
F5 C33 F4 106.8(10) . .
F6 C33 C34 115.1(10) . .
F5 C33 C34 111.2(12) . .
F4 C33 C34 112.6(10) . .
O4 C34 C35 127.5(9) . .
O4 C34 C33 112.9(9) . .
C35 C34 C33 119.7(9) . .
C34 C35 C36 123.9(9) . .
C34 C35 H35 118.1 . .
C36 C35 H35 118.1 . .
O3 C36 C35 121.7(8) . .
O3 C36 C37 116.5(10) . .
C35 C36 C37 121.9(10) . .
C40 C37 C39 111.4(13) . .
C40 C37 C38 109.4(14) . .
C39 C37 C38 104.7(13) . .
C40 C37 C36 111.4(11) . .
C39 C37 C36 114.6(11) . .
C38 C37 C36 104.8(9) . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
F7 C41 F9 105.2(12) . .
F7 C41 F10 103.6(13) . .
F9 C41 F10 96.4(14) . .
F7 C41 C42 116.6(13) . .
F9 C41 C42 117.1(11) . .
F10 C41 C42 115.2(11) . .
O5 C42 C43 128.4(8) . .
O5 C42 C41 112.8(9) . .
C43 C42 C41 118.9(9) . .
C42 C43 C44 123.6(8) . .
C42 C43 H43 118.2 . .
C44 C43 H43 118.2 . .
O6 C44 C43 121.0(7) . .
O6 C44 C45 118.1(7) . .
C43 C44 C45 120.9(8) . .
C48 C45 C46 112.3(10) . .
C48 C45 C44 111.4(7) . .
C46 C45 C44 114.1(8) . .
C48 C45 C47 107.3(9) . .
C46 C45 C47 105.1(9) . .
C44 C45 C47 105.9(7) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C42 O5 Er1 133.1(5) . .
C44 O6 Er1 139.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O3 2.242(5) .
Er1 O5 2.283(5) .
Er1 O2 2.287(5) .
Er1 O6 2.301(5) .
Er1 O4 2.325(5) .
Er1 O1 2.338(5) .
Er1 N1 2.512(5) .
Er1 N2 2.524(5) .
N1 C1 1.334(8) .
N1 C5 1.352(8) .
N2 C12 1.336(8) .
N2 C6 1.364(8) .
C1 C2 1.387(9) .
C1 H1 0.9300 .
C2 C3 1.374(9) .
C2 H2 0.9300 .
C3 C4 1.422(9) .
C3 C19 1.484(9) .
C4 C5 1.404(8) .
C4 C9 1.416(9) .
C5 C6 1.430(8) .
C6 C7 1.408(9) .
C7 C8 1.425(9) .
C7 C10 1.423(9) .
C9 C8 1.328(9) .
C9 H9 0.9300 .
C8 H8 0.9300 .
C10 C11 1.363(9) .
C10 C13 1.501(10) .
C11 C12 1.381(9) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.370(11) .
C13 C14 1.384(11) .
C18 C17 1.371(11) .
C18 H18 0.9300 .
C17 C16 1.363(14) .
C17 H17 0.9300 .
C16 C15 1.349(14) .
C16 H16 0.9300 .
C15 C14 1.402(12) .
C15 H15 0.9300 .
C14 H14 0.9300 .
C19 C24 1.374(10) .
C19 C20 1.375(9) .
C20 C21 1.384(10) .
C20 H20 0.9300 .
C21 C22 1.360(12) .
C21 H21 0.9300 .
C22 C23 1.362(12) .
C22 H22 0.9300 .
C23 C24 1.369(10) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 F3 1.273(11) .
C25 F1 1.291(12) .
C25 F2 1.297(14) .
C25 C26 1.505(13) .
C26 O2 1.247(9) .
C26 C27 1.362(10) .
C27 C28 1.388(10) .
C27 H27 0.9300 .
O1 C28 1.253(8) .
C28 C29 1.531(11) .
C29 C30 1.457(12) .
C29 C31 1.486(13) .
C29 C32 1.493(13) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
O3 C36 1.245(9) .
O4 C34 1.267(9) .
C33 F6 1.270(12) .
C33 F5 1.295(14) .
C33 F4 1.307(12) .
C33 C34 1.510(14) .
C34 C35 1.360(11) .
C35 C36 1.414(12) .
C35 H35 0.9300 .
C36 C37 1.526(12) .
C37 C40 1.441(17) .
C37 C39 1.492(16) .
C37 C38 1.502(15) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C41 F7 1.190(14) .
C41 F9 1.238(13) .
C41 F10 1.245(13) .
C41 C42 1.489(12) .
C42 O5 1.250(9) .
C42 C43 1.360(10) .
C43 C44 1.408(10) .
C43 H43 0.9300 .
C44 O6 1.231(8) .
C44 C45 1.521(10) .
C45 C48 1.491(12) .
C45 C46 1.495(12) .
C45 C47 1.544(12) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
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
O3 Er1 N1 C1 8.8(7) . . . .
O5 Er1 N1 C1 -96.7(5) . . . .
O2 Er1 N1 C1 121.6(5) . . . .
O6 Er1 N1 C1 -149.5(5) . . . .
O4 Er1 N1 C1 -18.5(5) . . . .
O1 Er1 N1 C1 57.4(5) . . . .
N2 Er1 N1 C1 177.7(6) . . . .
O3 Er1 N1 C5 -170.5(5) . . . .
O5 Er1 N1 C5 83.9(5) . . . .
O2 Er1 N1 C5 -57.8(5) . . . .
O6 Er1 N1 C5 31.1(6) . . . .
O4 Er1 N1 C5 162.1(5) . . . .
O1 Er1 N1 C5 -122.0(5) . . . .
N2 Er1 N1 C5 -1.7(5) . . . .
O3 Er1 N2 C12 -7.7(8) . . . .
O5 Er1 N2 C12 99.7(6) . . . .
O2 Er1 N2 C12 -52.0(6) . . . .
O6 Er1 N2 C12 25.6(6) . . . .
O4 Er1 N2 C12 157.8(5) . . . .
O1 Er1 N2 C12 -115.2(6) . . . .
N1 Er1 N2 C12 -177.4(6) . . . .
O3 Er1 N2 C6 172.5(5) . . . .
O5 Er1 N2 C6 -80.0(5) . . . .
O2 Er1 N2 C6 128.3(5) . . . .
O6 Er1 N2 C6 -154.2(5) . . . .
O4 Er1 N2 C6 -21.9(6) . . . .
O1 Er1 N2 C6 65.0(5) . . . .
N1 Er1 N2 C6 2.8(5) . . . .
C5 N1 C1 C2 1.7(10) . . . .
Er1 N1 C1 C2 -177.6(5) . . . .
N1 C1 C2 C3 -0.1(11) . . . .
C1 C2 C3 C4 -2.0(11) . . . .
C1 C2 C3 C19 177.5(7) . . . .
C2 C3 C4 C5 2.3(10) . . . .
C19 C3 C4 C5 -177.2(6) . . . .
C2 C3 C4 C9 179.8(7) . . . .
C19 C3 C4 C9 0.3(11) . . . .
C1 N1 C5 C4 -1.3(10) . . . .
Er1 N1 C5 C4 178.1(5) . . . .
C1 N1 C5 C6 -178.8(6) . . . .
Er1 N1 C5 C6 0.5(8) . . . .
C9 C4 C5 N1 -178.3(6) . . . .
C3 C4 C5 N1 -0.7(10) . . . .
C9 C4 C5 C6 -0.8(9) . . . .
C3 C4 C5 C6 176.8(6) . . . .
C12 N2 C6 C7 -1.0(10) . . . .
Er1 N2 C6 C7 178.8(5) . . . .
C12 N2 C6 C5 176.5(6) . . . .
Er1 N2 C6 C5 -3.7(8) . . . .
N1 C5 C6 N2 2.0(9) . . . .
C4 C5 C6 N2 -175.6(6) . . . .
N1 C5 C6 C7 179.5(6) . . . .
C4 C5 C6 C7 1.9(10) . . . .
N2 C6 C7 C8 176.5(6) . . . .
C5 C6 C7 C8 -0.8(10) . . . .
N2 C6 C7 C10 -2.5(10) . . . .
C5 C6 C7 C10 -179.8(6) . . . .
C5 C4 C9 C8 -1.4(11) . . . .
C3 C4 C9 C8 -178.8(7) . . . .
C4 C9 C8 C7 2.5(11) . . . .
C6 C7 C8 C9 -1.4(11) . . . .
C10 C7 C8 C9 177.5(7) . . . .
C6 C7 C10 C11 4.6(11) . . . .
C8 C7 C10 C11 -174.3(7) . . . .
C6 C7 C10 C13 -173.6(7) . . . .
C8 C7 C10 C13 7.5(12) . . . .
C7 C10 C11 C12 -3.5(12) . . . .
C13 C10 C11 C12 174.8(7) . . . .
C6 N2 C12 C11 2.4(11) . . . .
Er1 N2 C12 C11 -177.4(6) . . . .
C10 C11 C12 N2 -0.1(13) . . . .
C11 C10 C13 C18 -130.3(8) . . . .
C7 C10 C13 C18 47.9(11) . . . .
C11 C10 C13 C14 42.5(11) . . . .
C7 C10 C13 C14 -139.2(8) . . . .
C14 C13 C18 C17 -1.9(12) . . . .
C10 C13 C18 C17 170.9(7) . . . .
C13 C18 C17 C16 1.3(13) . . . .
C18 C17 C16 C15 1.1(16) . . . .
C17 C16 C15 C14 -2.7(17) . . . .
C18 C13 C14 C15 0.2(12) . . . .
C10 C13 C14 C15 -172.7(7) . . . .
C16 C15 C14 C13 1.9(14) . . . .
C2 C3 C19 C24 64.6(10) . . . .
C4 C3 C19 C24 -115.9(9) . . . .
C2 C3 C19 C20 -113.7(9) . . . .
C4 C3 C19 C20 65.8(10) . . . .
C24 C19 C20 C21 0.0(13) . . . .
C3 C19 C20 C21 178.4(8) . . . .
C19 C20 C21 C22 -0.3(14) . . . .
C20 C21 C22 C23 0.8(17) . . . .
C21 C22 C23 C24 -0.8(17) . . . .
C22 C23 C24 C19 0.5(15) . . . .
C20 C19 C24 C23 -0.1(13) . . . .
C3 C19 C24 C23 -178.5(8) . . . .
F3 C25 C26 O2 42.8(16) . . . .
F1 C25 C26 O2 165.5(11) . . . .
F2 C25 C26 O2 -72.9(13) . . . .
F3 C25 C26 C27 -138.3(11) . . . .
F1 C25 C26 C27 -15.6(18) . . . .
F2 C25 C26 C27 106.1(12) . . . .
O2 C26 C27 C28 4.8(15) . . . .
C25 C26 C27 C28 -173.9(10) . . . .
O3 Er1 O1 C28 -61.7(8) . . . .
O5 Er1 O1 C28 -171.1(7) . . . .
O2 Er1 O1 C28 23.1(7) . . . .
O6 Er1 O1 C28 -8.1(9) . . . .
O4 Er1 O1 C28 -136.6(8) . . . .
N1 Er1 O1 C28 141.0(8) . . . .
N2 Er1 O1 C28 86.2(8) . . . .
C27 C26 O2 Er1 13.5(14) . . . .
C25 C26 O2 Er1 -167.7(7) . . . .
O3 Er1 O2 C26 65.1(7) . . . .
O5 Er1 O2 C26 173.1(6) . . . .
O6 Er1 O2 C26 140.4(8) . . . .
O4 Er1 O2 C26 11.4(9) . . . .
O1 Er1 O2 C26 -20.2(7) . . . .
N1 Er1 O2 C26 -86.5(7) . . . .
N2 Er1 O2 C26 -137.8(8) . . . .
Er1 O1 C28 C27 -17.6(13) . . . .
Er1 O1 C28 C29 162.6(5) . . . .
C26 C27 C28 O1 -2.8(14) . . . .
C26 C27 C28 C29 177.0(8) . . . .
O1 C28 C29 C30 -116.3(11) . . . .
C27 C28 C29 C30 63.9(13) . . . .
O1 C28 C29 C31 121.0(11) . . . .
C27 C28 C29 C31 -58.8(13) . . . .
O1 C28 C29 C32 4.8(12) . . . .
C27 C28 C29 C32 -175.0(10) . . . .
O5 Er1 O3 C36 81.6(9) . . . .
O2 Er1 O3 C36 -136.4(9) . . . .
O6 Er1 O3 C36 147.7(9) . . . .
O4 Er1 O3 C36 11.4(9) . . . .
O1 Er1 O3 C36 -63.6(9) . . . .
N1 Er1 O3 C36 -16.6(11) . . . .
N2 Er1 O3 C36 -178.4(8) . . . .
O3 Er1 O4 C34 -17.5(7) . . . .
O5 Er1 O4 C34 -129.5(7) . . . .
O2 Er1 O4 C34 38.9(8) . . . .
O6 Er1 O4 C34 -72.8(7) . . . .
O1 Er1 O4 C34 70.2(7) . . . .
N1 Er1 O4 C34 148.3(7) . . . .
N2 Er1 O4 C34 170.8(6) . . . .
Er1 O4 C34 C35 17.3(13) . . . .
Er1 O4 C34 C33 -164.4(7) . . . .
F6 C33 C34 O4 36.7(16) . . . .
F5 C33 C34 O4 -83.1(12) . . . .
F4 C33 C34 O4 157.1(10) . . . .
F6 C33 C34 C35 -144.8(11) . . . .
F5 C33 C34 C35 95.3(12) . . . .
F4 C33 C34 C35 -24.5(17) . . . .
O4 C34 C35 C36 -0.8(16) . . . .
C33 C34 C35 C36 -179.0(10) . . . .
Er1 O3 C36 C35 -3.0(15) . . . .
Er1 O3 C36 C37 176.2(7) . . . .
C34 C35 C36 O3 -7.0(16) . . . .
C34 C35 C36 C37 173.8(10) . . . .
O3 C36 C37 C40 -44.3(16) . . . .
C35 C36 C37 C40 135.0(14) . . . .
O3 C36 C37 C39 -172.0(13) . . . .
C35 C36 C37 C39 7.3(18) . . . .
O3 C36 C37 C38 73.9(14) . . . .
C35 C36 C37 C38 -106.9(13) . . . .
F7 C41 C42 O5 76.6(16) . . . .
F9 C41 C42 O5 -157.6(14) . . . .
F10 C41 C42 O5 -45.2(17) . . . .
F7 C41 C42 C43 -103.8(15) . . . .
F9 C41 C42 C43 22(2) . . . .
F10 C41 C42 C43 134.4(13) . . . .
O5 C42 C43 C44 -0.8(15) . . . .
C41 C42 C43 C44 179.6(10) . . . .
C42 C43 C44 O6 -1.1(14) . . . .
C42 C43 C44 C45 176.9(8) . . . .
O6 C44 C45 C48 -24.2(12) . . . .
C43 C44 C45 C48 157.7(10) . . . .
O6 C44 C45 C46 -152.7(9) . . . .
C43 C44 C45 C46 29.3(13) . . . .
O6 C44 C45 C47 92.2(9) . . . .
C43 C44 C45 C47 -85.8(10) . . . .
C43 C42 O5 Er1 12.7(14) . . . .
C41 C42 O5 Er1 -167.8(8) . . . .
O3 Er1 O5 C42 52.8(7) . . . .
O2 Er1 O5 C42 -47.2(8) . . . .
O6 Er1 O5 C42 -14.1(7) . . . .
O4 Er1 O5 C42 121.0(7) . . . .
O1 Er1 O5 C42 155.0(6) . . . .
N1 Er1 O5 C42 -158.2(7) . . . .
N2 Er1 O5 C42 -93.8(7) . . . .
C43 C44 O6 Er1 -9.8(12) . . . .
C45 C44 O6 Er1 172.1(5) . . . .
O3 Er1 O6 C44 -99.7(7) . . . .
O5 Er1 O6 C44 13.8(7) . . . .
O2 Er1 O6 C44 173.2(8) . . . .
O4 Er1 O6 C44 -44.5(8) . . . .
O1 Er1 O6 C44 -156.0(7) . . . .
N1 Er1 O6 C44 68.9(8) . . . .
N2 Er1 O6 C44 98.7(7) . . . .
