#------------------------------------------------------------------------------
#$Date: 2019-07-18 11:22:00 +0300 (Thu, 18 Jul 2019) $
#$Revision: 217149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/31/7233199.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_7233199
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         'C34 H38 Er F9 N2 O6'
_chemical_formula_sum            'C34 H38 Er F9 N2 O6'
_chemical_formula_weight         908.92
_chemical_name_systematic
;
tris(1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedionate)
mono(bipyridine)erbium(III)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.086(3)
_cell_angle_beta                 103.810(3)
_cell_angle_gamma                101.682(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6862(5)
_cell_length_b                   12.0313(6)
_cell_length_c                   18.1634(10)
_cell_measurement_reflns_used    8087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      2.24
_cell_volume                     1956.59(18)
_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 0.996
_diffrn_measured_fraction_theta_max 0.984
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19836
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0632P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                5907
_reflns_number_total             7513
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233199
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.44681(2) 0.463843(18) 0.241632(13) 0.04537(9) Uani 1 1 d . . .
N1 N 0.6846(5) 0.4762(4) 0.2066(3) 0.0541(11) Uani 1 1 d . . .
N2 N 0.4791(5) 0.5685(4) 0.1344(3) 0.0507(11) Uani 1 1 d . . .
C1 C 0.7842(7) 0.4289(5) 0.2429(4) 0.0725(18) Uani 1 1 d . . .
H1 H 0.7619 0.3894 0.2800 0.087 Uiso 1 1 calc R . .
C2 C 0.9196(7) 0.4345(6) 0.2294(5) 0.082(2) Uani 1 1 d . . .
H2 H 0.9873 0.4015 0.2574 0.098 Uiso 1 1 calc R . .
C3 C 0.9502(7) 0.4884(7) 0.1749(5) 0.085(2) Uani 1 1 d . . .
H3 H 1.0387 0.4911 0.1629 0.102 Uiso 1 1 calc R . .
C4 C 0.8488(7) 0.5405(6) 0.1363(4) 0.0787(19) Uani 1 1 d . . .
H4 H 0.8706 0.5806 0.0995 0.094 Uiso 1 1 calc R . .
C5 C 0.7168(6) 0.5329(5) 0.1525(3) 0.0529(13) Uani 1 1 d . . .
C6 C 0.6024(6) 0.5842(4) 0.1131(3) 0.0524(13) Uani 1 1 d . . .
C7 C 0.6207(8) 0.6432(6) 0.0562(4) 0.0745(18) Uani 1 1 d . . .
H7 H 0.7082 0.6543 0.0424 0.089 Uiso 1 1 calc R . .
C8 C 0.5081(8) 0.6853(6) 0.0202(4) 0.081(2) Uani 1 1 d . . .
H8 H 0.5192 0.7251 -0.0184 0.097 Uiso 1 1 calc R . .
C9 C 0.3808(8) 0.6696(5) 0.0401(4) 0.0722(18) Uani 1 1 d . . .
H9 H 0.3032 0.6970 0.0155 0.087 Uiso 1 1 calc R . .
C10 C 0.3705(7) 0.6111(5) 0.0987(3) 0.0602(15) Uani 1 1 d . . .
H10 H 0.2845 0.6009 0.1139 0.072 Uiso 1 1 calc R . .
O1 O 0.2710(4) 0.3615(3) 0.2872(2) 0.0598(10) Uani 1 1 d . . .
O2 O 0.5704(4) 0.4229(3) 0.3546(2) 0.0572(10) Uani 1 1 d . . .
F1 F 0.0516(6) 0.1691(6) 0.2521(3) 0.162(3) Uani 1 1 d . . .
F2 F 0.0504(6) 0.2644(6) 0.3551(4) 0.157(2) Uani 1 1 d . . .
F3 F 0.1394(6) 0.1225(5) 0.3565(4) 0.163(3) Uani 1 1 d . . .
C11 C 0.1316(9) 0.2079(7) 0.3211(5) 0.086(2) Uani 1 1 d . . .
C12 C 0.2800(7) 0.2903(5) 0.3298(4) 0.0604(15) Uani 1 1 d . . .
C13 C 0.4010(7) 0.2792(5) 0.3816(4) 0.0649(16) Uani 1 1 d . . .
H13 H 0.3895 0.2216 0.4094 0.078 Uiso 1 1 calc R . .
C14 C 0.5424(7) 0.3514(5) 0.3949(3) 0.0576(14) Uani 1 1 d . . .
C15 C 0.6680(7) 0.3489(6) 0.4639(4) 0.0702(17) Uani 1 1 d . . .
C16 C 0.6493(13) 0.4187(10) 0.5352(5) 0.166(5) Uani 1 1 d . . .
H16A H 0.7194 0.4118 0.5804 0.248 Uiso 1 1 calc R . .
H16B H 0.5516 0.3903 0.5386 0.248 Uiso 1 1 calc R . .
H16C H 0.6650 0.4992 0.5327 0.248 Uiso 1 1 calc R . .
C17 C 0.6615(12) 0.2246(8) 0.4744(6) 0.155(5) Uani 1 1 d . . .
H17A H 0.6359 0.1717 0.4242 0.233 Uiso 1 1 calc R . .
H17B H 0.5888 0.2024 0.5006 0.233 Uiso 1 1 calc R . .
H17C H 0.7558 0.2217 0.5050 0.233 Uiso 1 1 calc R . .
C18 C 0.8112(11) 0.3922(14) 0.4522(7) 0.227(8) Uani 1 1 d . . .
H18A H 0.8164 0.3467 0.4044 0.340 Uiso 1 1 calc R . .
H18B H 0.8872 0.3858 0.4950 0.340 Uiso 1 1 calc R . .
H18C H 0.8242 0.4725 0.4496 0.340 Uiso 1 1 calc R . .
O3 O 0.3162(4) 0.5993(3) 0.2596(2) 0.0535(9) Uani 1 1 d . . .
O4 O 0.6150(4) 0.6365(3) 0.3142(2) 0.0575(10) Uani 1 1 d . . .
F4 F 0.1514(5) 0.7523(4) 0.2084(3) 0.1058(15) Uani 1 1 d . . .
F5 F 0.1243(4) 0.7066(4) 0.3133(3) 0.1019(14) Uani 1 1 d . . .
F6 F 0.2560(5) 0.8742(4) 0.3184(4) 0.132(2) Uani 1 1 d . . .
C19 C 0.2202(8) 0.7610(6) 0.2824(5) 0.080(2) Uani 1 1 d . . .
C20 C 0.3536(6) 0.7093(5) 0.2888(3) 0.0554(14) Uani 1 1 d . . .
C21 C 0.4898(6) 0.7799(5) 0.3237(4) 0.0615(15) Uani 1 1 d . . .
H21 H 0.4992 0.8594 0.3403 0.074 Uiso 1 1 calc R . .
C22 C 0.6184(6) 0.7400(4) 0.3364(3) 0.0526(13) Uani 1 1 d . . .
C23 C 0.7696(7) 0.8241(5) 0.3745(5) 0.078(2) Uani 1 1 d . . .
C24 C 0.8296(10) 0.8519(8) 0.3064(7) 0.147(4) Uani 1 1 d . . .
H24A H 0.8256 0.7804 0.2719 0.221 Uiso 1 1 calc R . .
H24B H 0.9296 0.8980 0.3267 0.221 Uiso 1 1 calc R . .
H24C H 0.7708 0.8947 0.2783 0.221 Uiso 1 1 calc R . .
C26 C 0.8725(9) 0.7638(8) 0.4199(7) 0.135(4) Uani 1 1 d . . .
H26A H 0.8851 0.6997 0.3846 0.202 Uiso 1 1 calc R . .
H26B H 0.8313 0.7352 0.4581 0.202 Uiso 1 1 calc R . .
H26C H 0.9662 0.8184 0.4455 0.202 Uiso 1 1 calc R . .
C25 C 0.7673(11) 0.9358(8) 0.4245(8) 0.195(7) Uani 1 1 d . . .
H25A H 0.8608 0.9912 0.4365 0.292 Uiso 1 1 calc R . .
H25B H 0.7483 0.9217 0.4720 0.292 Uiso 1 1 calc R . .
H25C H 0.6914 0.9664 0.3972 0.292 Uiso 1 1 calc R . .
O5 O 0.4705(4) 0.2778(3) 0.1999(2) 0.0593(10) Uani 1 1 d . . .
O6 O 0.2497(4) 0.3737(3) 0.1312(2) 0.0598(10) Uani 1 1 d . . .
C27 C 0.0449(8) 0.2425(7) 0.0390(4) 0.087(2) Uani 1 1 d . . .
C28 C 0.1971(7) 0.2669(6) 0.0969(3) 0.0624(16) Uani 1 1 d . . .
C29 C 0.2549(8) 0.1746(5) 0.1039(4) 0.0733(19) Uani 1 1 d . . .
H29 H 0.2005 0.1013 0.0734 0.088 Uiso 1 1 calc R . .
C30 C 0.3926(7) 0.1840(5) 0.1550(4) 0.0621(16) Uani 1 1 d . . .
C31 C 0.4569(10) 0.0776(5) 0.1579(4) 0.089(2) Uani 1 1 d . . .
C32 C 0.3553(15) -0.0285(9) 0.1198(13) 0.338(15) Uani 1 1 d . . .
H32A H 0.2990 -0.0541 0.1534 0.507 Uiso 1 1 d R . .
H32B H 0.4068 -0.0854 0.1057 0.507 Uiso 1 1 d R . .
H32C H 0.2904 -0.0193 0.0735 0.507 Uiso 1 1 d R . .
C33 C 0.5745(19) 0.0920(12) 0.1172(10) 0.269(7) Uani 1 1 d . . .
H33A H 0.6144 0.0251 0.1150 0.403 Uiso 1 1 calc R . .
H33B H 0.6512 0.1610 0.1452 0.403 Uiso 1 1 calc R . .
H33C H 0.5332 0.0991 0.0651 0.403 Uiso 1 1 calc R . .
C34 C 0.5354(18) 0.0818(10) 0.2376(7) 0.249(9) Uani 1 1 d . . .
H34A H 0.4685 0.0434 0.2622 0.374 Uiso 1 1 calc R . .
H34B H 0.5767 0.1617 0.2659 0.374 Uiso 1 1 calc R . .
H34C H 0.6128 0.0430 0.2374 0.374 Uiso 1 1 calc R . .
F9 F 0.0192(7) 0.1609(7) -0.0207(4) 0.211(4) Uani 1 1 d . . .
F8 F -0.0607(5) 0.2229(7) 0.0697(4) 0.160(3) Uani 1 1 d . . .
F7 F 0.0231(6) 0.3320(6) 0.0096(3) 0.148(2) 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'
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'
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 O1 80.30(13) . .
O3 Er1 O2 114.72(13) . .
O1 Er1 O2 73.49(13) . .
O3 Er1 O5 153.98(14) . .
O1 Er1 O5 80.99(14) . .
O2 Er1 O5 76.62(13) . .
O3 Er1 O4 73.19(12) . .
O1 Er1 O4 123.34(14) . .
O2 Er1 O4 73.85(13) . .
O5 Er1 O4 132.64(14) . .
O3 Er1 O6 84.35(13) . .
O1 Er1 O6 75.22(14) . .
O2 Er1 O6 139.39(13) . .
O5 Er1 O6 73.48(14) . .
O4 Er1 O6 146.41(14) . .
O3 Er1 N1 131.46(13) . .
O1 Er1 N1 147.59(14) . .
O2 Er1 N1 84.87(14) . .
O5 Er1 N1 70.53(14) . .
O4 Er1 N1 70.69(14) . .
O6 Er1 N1 109.73(14) . .
O3 Er1 N2 78.98(14) . .
O1 Er1 N2 142.52(14) . .
O2 Er1 N2 143.90(14) . .
O5 Er1 N2 106.03(14) . .
O4 Er1 N2 79.33(14) . .
O6 Er1 N2 71.96(13) . .
N1 Er1 N2 63.44(14) . .
C1 N1 C5 117.9(5) . .
C1 N1 Er1 119.9(4) . .
C5 N1 Er1 122.1(4) . .
C6 N2 C10 118.4(5) . .
C6 N2 Er1 121.8(4) . .
C10 N2 Er1 119.8(4) . .
N1 C1 C2 124.0(7) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C3 C2 C1 118.1(7) . .
C3 C2 H2 121.0 . .
C1 C2 H2 121.0 . .
C2 C3 C4 119.4(7) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 119.9(7) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
N1 C5 C4 120.6(6) . .
N1 C5 C6 116.2(5) . .
C4 C5 C6 123.2(6) . .
N2 C6 C7 121.7(6) . .
N2 C6 C5 116.3(5) . .
C7 C6 C5 122.0(6) . .
C8 C7 C6 118.9(6) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C9 C8 C7 120.7(6) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C8 C9 C10 117.4(6) . .
C8 C9 H9 121.3 . .
C10 C9 H9 121.3 . .
N2 C10 C9 122.9(6) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
C12 O1 Er1 130.2(4) . .
C14 O2 Er1 136.0(4) . .
F1 C11 F3 110.3(7) . .
F1 C11 F2 102.8(8) . .
F3 C11 F2 103.0(7) . .
F1 C11 C12 114.5(6) . .
F3 C11 C12 114.5(6) . .
F2 C11 C12 110.4(6) . .
O1 C12 C13 129.0(6) . .
O1 C12 C11 113.0(6) . .
C13 C12 C11 118.0(6) . .
C12 C13 C14 122.7(5) . .
C12 C13 H13 118.7 . .
C14 C13 H13 118.7 . .
O2 C14 C13 122.8(5) . .
O2 C14 C15 117.4(5) . .
C13 C14 C15 119.7(5) . .
C18 C15 C16 112.5(9) . .
C18 C15 C17 106.1(8) . .
C16 C15 C17 108.0(8) . .
C18 C15 C14 111.4(6) . .
C16 C15 C14 107.1(6) . .
C17 C15 C14 111.7(6) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 O3 Er1 133.2(3) . .
C22 O4 Er1 138.9(4) . .
F5 C19 F4 107.6(6) . .
F5 C19 F6 106.6(7) . .
F4 C19 F6 106.8(6) . .
F5 C19 C20 111.6(6) . .
F4 C19 C20 110.8(6) . .
F6 C19 C20 113.1(6) . .
O3 C20 C21 128.5(5) . .
O3 C20 C19 112.1(5) . .
C21 C20 C19 119.3(5) . .
C20 C21 C22 123.7(5) . .
C20 C21 H21 118.1 . .
C22 C21 H21 118.1 . .
O4 C22 C21 121.8(5) . .
O4 C22 C23 116.7(5) . .
C21 C22 C23 121.4(5) . .
C25 C23 C26 111.0(8) . .
C25 C23 C22 114.0(6) . .
C26 C23 C22 110.1(6) . .
C25 C23 C24 108.7(8) . .
C26 C23 C24 107.1(8) . .
C22 C23 C24 105.5(6) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C30 O5 Er1 137.6(4) . .
C28 O6 Er1 130.4(4) . .
F9 C27 F8 108.5(7) . .
F9 C27 F7 103.4(8) . .
F8 C27 F7 102.1(8) . .
F9 C27 C28 114.6(8) . .
F8 C27 C28 113.6(6) . .
F7 C27 C28 113.3(6) . .
O6 C28 C29 129.9(6) . .
O6 C28 C27 112.9(6) . .
C29 C28 C27 117.1(6) . .
C28 C29 C30 123.3(6) . .
C28 C29 H29 118.4 . .
C30 C29 H29 118.4 . .
O5 C30 C29 122.7(6) . .
O5 C30 C31 116.0(6) . .
C29 C30 C31 121.4(6) . .
C32 C31 C34 113.7(11) . .
C32 C31 C33 107.6(12) . .
C34 C31 C33 104.2(11) . .
C32 C31 C30 113.8(8) . .
C34 C31 C30 110.4(6) . .
C33 C31 C30 106.4(7) . .
C31 C32 H32A 110.0 . .
C31 C32 H32B 109.0 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.4 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O3 2.282(4) .
Er1 O1 2.298(4) .
Er1 O2 2.304(4) .
Er1 O5 2.309(4) .
Er1 O4 2.314(3) .
Er1 O6 2.327(4) .
Er1 N1 2.515(4) .
Er1 N2 2.542(4) .
N1 C1 1.319(7) .
N1 C5 1.350(7) .
N2 C6 1.329(7) .
N2 C10 1.341(7) .
C1 C2 1.382(9) .
C1 H1 0.9300 .
C2 C3 1.332(9) .
C2 H2 0.9300 .
C3 C4 1.387(10) .
C3 H3 0.9300 .
C4 C5 1.368(8) .
C4 H4 0.9300 .
C5 C6 1.475(8) .
C6 C7 1.378(8) .
C7 C8 1.369(9) .
C7 H7 0.9300 .
C8 C9 1.352(10) .
C8 H8 0.9300 .
C9 C10 1.387(8) .
C9 H9 0.9300 .
C10 H10 0.9300 .
O1 C12 1.253(7) .
O2 C14 1.253(6) .
F1 C11 1.254(8) .
F2 C11 1.328(10) .
F3 C11 1.309(8) .
C11 C12 1.527(9) .
C12 C13 1.363(8) .
C13 C14 1.405(8) .
C13 H13 0.9300 .
C14 C15 1.534(8) .
C15 C18 1.459(12) .
C15 C16 1.485(11) .
C15 C17 1.531(10) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
O3 C20 1.278(6) .
O4 C22 1.231(6) .
F4 C19 1.326(9) .
F5 C19 1.319(8) .
F6 C19 1.338(8) .
C19 C20 1.533(8) .
C20 C21 1.350(8) .
C21 C22 1.406(8) .
C21 H21 0.9300 .
C22 C23 1.523(8) .
C23 C25 1.492(10) .
C23 C26 1.520(11) .
C23 C24 1.545(12) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
O5 C30 1.244(6) .
O6 C28 1.266(7) .
C27 F9 1.265(9) .
C27 F8 1.278(9) .
C27 F7 1.316(9) .
C27 C28 1.530(9) .
C28 C29 1.352(9) .
C29 C30 1.401(9) .
C29 H29 0.9300 .
C30 C31 1.536(9) .
C31 C32 1.391(13) .
C31 C34 1.452(13) .
C31 C33 1.497(15) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 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 137.1(4) . . . .
O1 Er1 N1 C1 -29.3(6) . . . .
O2 Er1 N1 C1 18.4(4) . . . .
O5 Er1 N1 C1 -59.2(4) . . . .
O4 Er1 N1 C1 93.0(5) . . . .
O6 Er1 N1 C1 -122.7(4) . . . .
N2 Er1 N1 C1 -179.5(5) . . . .
O3 Er1 N1 C5 -41.1(5) . . . .
O1 Er1 N1 C5 152.5(3) . . . .
O2 Er1 N1 C5 -159.8(4) . . . .
O5 Er1 N1 C5 122.5(4) . . . .
O4 Er1 N1 C5 -85.2(4) . . . .
O6 Er1 N1 C5 59.1(4) . . . .
N2 Er1 N1 C5 2.3(4) . . . .
O3 Er1 N2 C6 145.8(4) . . . .
O1 Er1 N2 C6 -156.6(3) . . . .
O2 Er1 N2 C6 28.7(5) . . . .
O5 Er1 N2 C6 -60.5(4) . . . .
O4 Er1 N2 C6 71.1(4) . . . .
O6 Er1 N2 C6 -126.6(4) . . . .
N1 Er1 N2 C6 -2.6(4) . . . .
O3 Er1 N2 C10 -33.2(4) . . . .
O1 Er1 N2 C10 24.4(5) . . . .
O2 Er1 N2 C10 -150.3(4) . . . .
O5 Er1 N2 C10 120.5(4) . . . .
O4 Er1 N2 C10 -107.9(4) . . . .
O6 Er1 N2 C10 54.4(4) . . . .
N1 Er1 N2 C10 178.5(4) . . . .
C5 N1 C1 C2 0.4(10) . . . .
Er1 N1 C1 C2 -177.9(5) . . . .
N1 C1 C2 C3 -1.7(11) . . . .
C1 C2 C3 C4 2.5(11) . . . .
C2 C3 C4 C5 -2.1(11) . . . .
C1 N1 C5 C4 0.1(8) . . . .
Er1 N1 C5 C4 178.3(4) . . . .
C1 N1 C5 C6 179.8(5) . . . .
Er1 N1 C5 C6 -2.0(6) . . . .
C3 C4 C5 N1 0.8(10) . . . .
C3 C4 C5 C6 -178.9(6) . . . .
C10 N2 C6 C7 0.5(8) . . . .
Er1 N2 C6 C7 -178.5(4) . . . .
C10 N2 C6 C5 -178.4(5) . . . .
Er1 N2 C6 C5 2.7(6) . . . .
N1 C5 C6 N2 -0.5(7) . . . .
C4 C5 C6 N2 179.3(5) . . . .
N1 C5 C6 C7 -179.3(5) . . . .
C4 C5 C6 C7 0.4(9) . . . .
N2 C6 C7 C8 -0.9(9) . . . .
C5 C6 C7 C8 177.9(6) . . . .
C6 C7 C8 C9 0.1(11) . . . .
C7 C8 C9 C10 0.9(10) . . . .
C6 N2 C10 C9 0.6(8) . . . .
Er1 N2 C10 C9 179.7(4) . . . .
C8 C9 C10 N2 -1.3(9) . . . .
O3 Er1 O1 C12 -144.8(5) . . . .
O2 Er1 O1 C12 -25.3(5) . . . .
O5 Er1 O1 C12 53.3(5) . . . .
O4 Er1 O1 C12 -82.4(5) . . . .
O6 Er1 O1 C12 128.5(5) . . . .
N1 Er1 O1 C12 24.9(6) . . . .
N2 Er1 O1 C12 158.0(4) . . . .
O3 Er1 O2 C14 90.2(5) . . . .
O1 Er1 O2 C14 19.5(5) . . . .
O5 Er1 O2 C14 -64.9(5) . . . .
O4 Er1 O2 C14 152.5(6) . . . .
O6 Er1 O2 C14 -21.5(6) . . . .
N1 Er1 O2 C14 -136.1(5) . . . .
N2 Er1 O2 C14 -163.9(5) . . . .
Er1 O1 C12 C13 23.6(10) . . . .
Er1 O1 C12 C11 -157.6(5) . . . .
F1 C11 C12 O1 42.4(10) . . . .
F3 C11 C12 O1 171.2(7) . . . .
F2 C11 C12 O1 -73.1(8) . . . .
F1 C11 C12 C13 -138.7(8) . . . .
F3 C11 C12 C13 -9.8(11) . . . .
F2 C11 C12 C13 105.9(8) . . . .
O1 C12 C13 C14 -0.4(11) . . . .
C11 C12 C13 C14 -179.2(6) . . . .
Er1 O2 C14 C13 -9.0(9) . . . .
Er1 O2 C14 C15 174.3(4) . . . .
C12 C13 C14 O2 -7.6(10) . . . .
C12 C13 C14 C15 169.1(6) . . . .
O2 C14 C15 C18 -24.7(11) . . . .
C13 C14 C15 C18 158.4(9) . . . .
O2 C14 C15 C16 98.7(8) . . . .
C13 C14 C15 C16 -78.1(9) . . . .
O2 C14 C15 C17 -143.2(7) . . . .
C13 C14 C15 C17 40.0(9) . . . .
O1 Er1 O3 C20 136.6(5) . . . .
O2 Er1 O3 C20 70.0(5) . . . .
O5 Er1 O3 C20 -178.8(4) . . . .
O4 Er1 O3 C20 7.3(5) . . . .
O6 Er1 O3 C20 -147.4(5) . . . .
N1 Er1 O3 C20 -36.0(6) . . . .
N2 Er1 O3 C20 -74.8(5) . . . .
O3 Er1 O4 C22 -8.6(6) . . . .
O1 Er1 O4 C22 -74.4(6) . . . .
O2 Er1 O4 C22 -131.4(6) . . . .
O5 Er1 O4 C22 175.1(5) . . . .
O6 Er1 O4 C22 41.6(7) . . . .
N1 Er1 O4 C22 138.4(6) . . . .
N2 Er1 O4 C22 73.0(6) . . . .
Er1 O3 C20 C21 -4.7(10) . . . .
Er1 O3 C20 C19 176.5(4) . . . .
F5 C19 C20 O3 54.5(8) . . . .
F4 C19 C20 O3 -65.4(7) . . . .
F6 C19 C20 O3 174.7(6) . . . .
F5 C19 C20 C21 -124.5(7) . . . .
F4 C19 C20 C21 115.7(7) . . . .
F6 C19 C20 C21 -4.3(10) . . . .
O3 C20 C21 C22 -2.4(11) . . . .
C19 C20 C21 C22 176.4(6) . . . .
Er1 O4 C22 C21 6.1(10) . . . .
Er1 O4 C22 C23 -170.8(5) . . . .
C20 C21 C22 O4 1.9(10) . . . .
C20 C21 C22 C23 178.6(7) . . . .
O4 C22 C23 C25 -159.3(8) . . . .
C21 C22 C23 C25 23.9(11) . . . .
O4 C22 C23 C26 -33.7(10) . . . .
C21 C22 C23 C26 149.4(7) . . . .
O4 C22 C23 C24 81.6(8) . . . .
C21 C22 C23 C24 -95.3(8) . . . .
O3 Er1 O5 C30 17.5(7) . . . .
O1 Er1 O5 C30 62.0(6) . . . .
O2 Er1 O5 C30 137.0(6) . . . .
O4 Er1 O5 C30 -170.4(5) . . . .
O6 Er1 O5 C30 -15.2(6) . . . .
N1 Er1 O5 C30 -133.7(6) . . . .
N2 Er1 O5 C30 -80.3(6) . . . .
O3 Er1 O6 C28 -150.0(5) . . . .
O1 Er1 O6 C28 -68.6(5) . . . .
O2 Er1 O6 C28 -28.0(6) . . . .
O5 Er1 O6 C28 16.2(5) . . . .
O4 Er1 O6 C28 162.4(4) . . . .
N1 Er1 O6 C28 77.8(5) . . . .
N2 Er1 O6 C28 129.8(5) . . . .
Er1 O6 C28 C29 -14.6(10) . . . .
Er1 O6 C28 C27 165.6(4) . . . .
F9 C27 C28 O6 146.5(8) . . . .
F8 C27 C28 O6 -87.8(8) . . . .
F7 C27 C28 O6 28.1(9) . . . .
F9 C27 C28 C29 -33.3(11) . . . .
F8 C27 C28 C29 92.3(9) . . . .
F7 C27 C28 C29 -151.7(7) . . . .
O6 C28 C29 C30 0.6(12) . . . .
C27 C28 C29 C30 -179.6(6) . . . .
Er1 O5 C30 C29 9.8(10) . . . .
Er1 O5 C30 C31 -170.7(4) . . . .
C28 C29 C30 O5 2.6(11) . . . .
C28 C29 C30 C31 -176.9(6) . . . .
O5 C30 C31 C32 167.1(13) . . . .
C29 C30 C31 C32 -13.4(15) . . . .
O5 C30 C31 C34 37.8(11) . . . .
C29 C30 C31 C34 -142.7(10) . . . .
O5 C30 C31 C33 -74.6(10) . . . .
C29 C30 C31 C33 104.9(10) . . . .
