#------------------------------------------------------------------------------
#$Date: 2017-07-26 07:52:17 +0300 (Wed, 26 Jul 2017) $
#$Revision: 199341 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/87/7228759.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_7228759
loop_
_publ_author_name
'Zhu, Mei'
'Li, Yang'
'Jia, Lingjie'
'Zhang, Li'
'Zhang, Wei'
_publ_section_title
;
 Syntheses, crystal structures, and magnetic properties of cyclic dimer
 Ln2L2 complexes constructed from (3-pyridinylmethoxy)phenyl-substituted
 nitronyl nitroxide ligands
;
_journal_issue                   59
_journal_name_full               'RSC Adv.'
_journal_page_first              36895
_journal_paper_doi               10.1039/C7RA06310E
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C68 H50 Er2 F36 N6 O18'
_chemical_formula_sum            'C68 H50 Er2 F36 N6 O18'
_chemical_formula_weight         2257.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2017-07-04
_audit_creation_method
;
  Olex2 1.2
  (compiled Nov  5 2012 18:25:38, GUI svn.r4372)
;
_audit_update_record
;
2017-07-06 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.00(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.387(3)
_cell_length_b                   17.241(3)
_cell_length_c                   22.063(7)
_cell_measurement_reflns_used    12884
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8704
_cell_measurement_theta_min      1.6231
_cell_volume                     4222(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 99.5000
_diffrn_measured_fraction_theta_max 27.8704
_diffrn_measurement_details
;
scan:
    Number of images: 90
               Slice: -110.0000 - 70.0000
         Image width: 2.0000
            Exp time: 3.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 45.1136
              2theta: -19.8736
scan:
    Number of images: 70
               Slice: -110.0000 - 30.0000
         Image width: 2.0000
            Exp time: 3.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 45.1136
              2theta: -19.8736
scan:
    Number of images: 60
               Slice: -110.0000 - 10.0000
         Image width: 2.0000
            Exp time: 3.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 45.1136
              2theta: -19.8736
;
_diffrn_measurement_device
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0694
_diffrn_orient_matrix_UB_12      -0.0267
_diffrn_orient_matrix_UB_13      0.0087
_diffrn_orient_matrix_UB_21      -0.0212
_diffrn_orient_matrix_UB_22      0.0459
_diffrn_orient_matrix_UB_23      -0.0284
_diffrn_orient_matrix_UB_31      0.0016
_diffrn_orient_matrix_UB_32      -0.0282
_diffrn_orient_matrix_UB_33      -0.0468
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42710
_diffrn_reflns_theta_full        25.0128
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.62
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.7759
_exptl_crystal_description       block
_exptl_crystal_F_000             2208.8124
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.7489
_refine_diff_density_min         -1.2783
_refine_diff_density_rms         0.1848
_refine_ls_d_res_high            0.8405
_refine_ls_d_res_low             12.5460
_refine_ls_goodness_of_fit_ref   1.0704
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     589
_refine_ls_number_reflns         7426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0704
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.0013
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1663
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                6368
_reflns_number_total             7426
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7ra06310e2.cif
_cod_data_source_block           Er
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C68 H50 Er2 F36 N6 O18 '
_cod_database_code               7228759
_diffrn_number_total             10370
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H8 of C8, H24 of C24, H20 of C20, H17 of C17, H13 of C13, H16 of C16, H18
  of C18, H3 of C3, H26 of C26, {H21a,H21b} of C21, H23 of C23, H27 of C27
 At 1.5 times of:
  {H29a,H29b,H29c} of C29, {H31a,H31b,H31c} of C31, {H34a,H34b,H34c} of C34,
  {H32a,H32b,H32c} of C32
2.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C20(H20), C27(H27), C23(H23), C26(H26), C3(H3), C18(H18), C16(H16),
 C13(H13), C17(H17), C8(H8)
2.c Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C34(H34a,H34b,H34c), C31(H31a,H31b,H31c), C29(H29a,H29b,
 H29c)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_refinement_flags_posn
Er1 Er 0.74360(3) 0.207636(16) 0.032998(15) 0.02566(14) Uani 1.000000 .
O5 O 0.6601(4) 0.2943(2) 0.0724(2) 0.0254(10) Uani 1.000000 .
O7 O 0.8394(4) 0.2791(3) -0.0069(3) 0.0306(11) Uani 1.000000 .
N3 N 0.4149(5) 0.7249(3) 0.0845(3) 0.0275(12) Uani 1.000000 .
O6 O 0.9047(4) 0.2660(3) 0.1391(3) 0.0315(10) Uani 1.000000 .
O9 O 0.6507(4) 0.5626(3) 0.0930(2) 0.0283(10) Uani 1.000000 .
N1 N 0.9391(5) 0.3191(3) 0.0205(3) 0.0290(12) Uani 1.000000 .
C12 C 0.9094(7) 0.2975(4) 0.1921(4) 0.0301(15) Uani 1.000000 .
F16 F 0.6346(5) 0.4244(3) 0.1799(3) 0.0676(15) Uani 1.000000 .
C25 C 0.8806(6) 0.4361(4) 0.0595(4) 0.0287(14) Uani 1.000000 .
C24 C 0.7544(6) 0.4341(4) 0.0094(4) 0.0292(14) Uani 1.000000 .
H24 H 0.7204(6) 0.4035(4) -0.0324(4) 0.0351(17) Uiso 1.000000 R
N2 N 1.0730(5) 0.4117(3) 0.0689(3) 0.0346(13) Uani 1.000000 .
O1 O 0.7579(5) 0.1423(3) 0.1294(3) 0.0394(12) Uani 1.000000 .
O2 O 0.5558(4) 0.1545(3) -0.0081(3) 0.0363(11) Uani 1.000000 .
F10 F 1.0383(6) -0.0585(3) 0.1049(3) 0.0757(17) Uani 1.000000 .
C33 C 1.0343(7) 0.2925(4) 0.0094(5) 0.0363(17) Uani 1.000000 .
O3 O 0.6999(5) 0.1227(3) -0.0602(3) 0.0364(11) Uani 1.000000 .
C14 C 0.6966(6) 0.3241(4) 0.1331(4) 0.0282(14) Uani 1.000000 .
O4 O 0.9005(5) 0.1190(3) 0.0800(3) 0.0370(12) Uani 1.000000 .
F11 F 1.1228(5) 0.0533(3) 0.1441(3) 0.0697(16) Uani 1.000000 .
C20 C 0.5081(6) 0.6879(4) 0.0906(3) 0.0267(14) Uani 1.000000 .
H20 H 0.5139(6) 0.6884(4) 0.0506(3) 0.0321(17) Uiso 1.000000 R
C19 C 0.5970(6) 0.6488(4) 0.1534(4) 0.0298(15) Uani 1.000000 .
C27 C 0.8557(6) 0.5264(4) 0.1341(4) 0.0290(14) Uani 1.000000 .
H27 H 0.8894(6) 0.5579(4) 0.1752(4) 0.0347(17) Uiso 1.000000 R
F18 F 0.5040(5) 0.3814(4) 0.0761(3) 0.0723(17) Uani 1.000000 .
C28 C 0.9599(6) 0.3895(4) 0.0490(4) 0.0310(15) Uani 1.000000 .
O8 O 1.1195(5) 0.4783(3) 0.0923(4) 0.0514(15) Uani 1.000000 .
F8 F 0.6729(6) -0.0625(3) -0.1300(3) 0.0789(18) Uani 1.000000 .
F9 F 0.6678(6) 0.0454(5) -0.1826(3) 0.089(2) Uani 1.000000 .
C23 C 0.6809(6) 0.4775(4) 0.0223(4) 0.0293(14) Uani 1.000000 .
H23 H 0.5978(6) 0.4763(4) -0.0111(4) 0.0352(17) Uiso 1.000000 R
C21 C 0.6988(7) 0.6105(4) 0.1566(4) 0.0362(16) Uani 1.000000 .
H21a H 0.7442(7) 0.5791(4) 0.2004(4) 0.043(2) Uiso 1.000000 R
H21b H 0.7525(7) 0.6492(4) 0.1577(4) 0.043(2) Uiso 1.000000 R
C22 C 0.7309(6) 0.5229(4) 0.0850(3) 0.0278(14) Uani 1.000000 .
F12 F 1.0298(7) -0.0000(4) 0.1846(3) 0.095(2) Uani 1.000000 .
C26 C 0.9295(6) 0.4830(4) 0.1216(4) 0.0309(15) Uani 1.000000 .
H26 H 1.0127(6) 0.4850(4) 0.1550(4) 0.0371(18) Uiso 1.000000 R
C3 C 0.5615(8) 0.1214(6) 0.0979(5) 0.059(2) Uani 1.000000 .
H3 H 0.5150(8) 0.1108(6) 0.1162(5) 0.071(3) Uiso 1.000000 R
F15 F 1.0427(5) 0.3256(6) 0.3193(3) 0.101(3) Uani 1.000000 .
F13 F 1.0941(7) 0.2412(5) 0.2763(5) 0.174(6) Uani 1.000000 .
C18 C 0.5890(7) 0.6509(4) 0.2134(4) 0.0388(17) Uani 1.000000 .
H18 H 0.6478(7) 0.6271(4) 0.2570(4) 0.047(2) Uiso 1.000000 R
C16 C 0.4088(7) 0.7244(4) 0.1437(4) 0.0354(16) Uani 1.000000 .
H16 H 0.3445(7) 0.7496(4) 0.1405(4) 0.0424(19) Uiso 1.000000 R
F14 F 1.0998(6) 0.3547(6) 0.2525(4) 0.120(3) Uani 1.000000 .
F17 F 0.5656(7) 0.3117(4) 0.1707(5) 0.085(2) Uani 1.000000 .
C32 C 0.9875(9) 0.3135(5) -0.0703(5) 0.050(2) Uani 1.000000 .
H32a H 0.911(3) 0.289(3) -0.1029(5) 0.075(3) Uiso 1.000000 GR
H32b H 0.979(5) 0.3688(6) -0.0764(10) 0.075(3) Uiso 1.000000 GR
H32c H 1.044(3) 0.295(3) -0.0812(12) 0.075(3) Uiso 1.000000 GR
F1 F 0.8514(6) 0.1145(5) 0.2709(3) 0.101(2) Uani 1.000000 .
C1 C 0.3668(11) 0.1313(9) -0.0280(7) 0.080(4) Uani 1.000000 .
C11 C 1.0382(7) 0.3044(4) 0.2613(4) 0.0397(18) Uani 1.000000 .
C30 C 1.1412(7) 0.3440(4) 0.0663(4) 0.0385(17) Uani 1.000000 .
C34 C 1.0546(9) 0.2053(4) 0.0216(6) 0.054(3) Uani 1.000000 .
H34a H 1.063(6) 0.1915(7) 0.066(2) 0.080(4) Uiso 1.000000 GR
H34b H 0.987(3) 0.1783(4) -0.0184(19) 0.080(4) Uiso 1.000000 GR
H34c H 1.127(4) 0.1913(7) 0.024(4) 0.080(4) Uiso 1.000000 GR
F7 F 0.5391(6) 0.0223(5) -0.1565(4) 0.104(3) Uani 1.000000 .
C13 C 0.8159(6) 0.3270(4) 0.1952(4) 0.0350(16) Uani 1.000000 .
H13 H 0.8320(6) 0.3487(4) 0.2384(4) 0.0420(19) Uiso 1.000000 R
C10 C 0.6508(9) 0.0094(6) -0.1356(6) 0.065(3) Uani 1.000000 .
C7 C 0.9141(8) 0.0530(5) 0.0637(5) 0.0445(19) Uani 1.000000 .
C17 C 0.4927(7) 0.6887(5) 0.2081(4) 0.0401(17) Uani 1.000000 .
H17 H 0.4854(7) 0.6897(5) 0.2476(4) 0.048(2) Uiso 1.000000 R
C9 C 0.7359(8) 0.0536(5) -0.0588(5) 0.0468(19) Uani 1.000000 .
C31 C 1.2242(8) 0.3713(5) 0.0439(5) 0.052(2) Uani 1.000000 .
H31a H 1.1775(10) 0.396(3) -0.0029(16) 0.078(3) Uiso 1.000000 GR
H31b H 1.282(4) 0.407(3) 0.0796(18) 0.078(3) Uiso 1.000000 GR
H31c H 1.266(4) 0.3275(7) 0.041(3) 0.078(3) Uiso 1.000000 GR
C6 C 1.0260(7) 0.0115(4) 0.1252(4) 0.0425(19) Uani 1.000000 .
C4 C 0.6890(9) 0.1223(6) 0.1446(5) 0.060(2) Uani 1.000000 .
F5 F 0.3438(9) 0.0655(8) -0.0589(9) 0.198(7) Uani 1.000000 .
C15 C 0.5989(7) 0.3591(5) 0.1406(4) 0.0418(18) Uani 1.000000 .
F4 F 0.3170(7) 0.1339(9) 0.0061(5) 0.170(5) Uani 1.000000 .
F2 F 0.6791(9) 0.1020(9) 0.2441(6) 0.185(6) Uani 1.000000 .
F3 F 0.7599(8) 0.0120(5) 0.2288(4) 0.115(3) Uani 1.000000 .
F6 F 0.3191(7) 0.1806(9) -0.0730(6) 0.180(6) Uani 1.000000 .
C8 C 0.8367(8) 0.0158(5) -0.0023(5) 0.049(2) Uani 1.000000 .
H8 H 0.8524(8) -0.0350(5) -0.0087(5) 0.059(2) Uiso 1.000000 R
C2 C 0.5073(8) 0.1369(5) 0.0237(5) 0.058(2) Uani 1.000000 .
C5 C 0.7462(9) 0.0911(7) 0.2236(6) 0.068(3) Uani 1.000000 .
C29 C 1.2119(8) 0.3093(6) 0.1427(5) 0.056(2) Uani 1.000000 .
H29a H 1.262(5) 0.3486(11) 0.1775(7) 0.085(4) Uiso 1.000000 GR
H29b H 1.1570(8) 0.290(4) 0.1540(15) 0.085(4) Uiso 1.000000 GR
H29c H 1.262(5) 0.268(3) 0.1449(11) 0.085(4) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00330 0.00160 'Custom 4-Gaussian' custom
F 0.01710 0.01030 'Custom 4-Gaussian' custom
H 0.00000 0.00000 'Custom 4-Gaussian' custom
O 0.01060 0.00600 'Custom 4-Gaussian' custom
N 0.00610 0.00330 'Custom 4-Gaussian' custom
Er -0.25860 4.95760 'Custom 4-Gaussian' custom
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
O7 Er1 O5 106.89(16) . .
N3 Er1 O5 77.47(17) 3_665 .
N3 Er1 O7 71.75(18) 3_665 .
O6 Er1 O5 73.43(16) . .
O6 Er1 O7 75.64(17) . .
O6 Er1 N3 126.94(18) . 3_665
O1 Er1 O5 77.19(17) . .
O1 Er1 O7 147.25(18) . .
O1 Er1 N3 138.93(19) . 3_665
O1 Er1 O6 74.59(18) . .
O2 Er1 O5 75.93(17) . .
O2 Er1 O7 141.20(17) . .
O2 Er1 N3 71.27(18) . 3_665
O2 Er1 O6 138.30(17) . .
O2 Er1 O1 71.54(17) . .
O3 Er1 O5 143.91(17) . .
O3 Er1 O7 85.23(18) . .
O3 Er1 N3 74.38(18) . 3_665
O3 Er1 O6 142.41(17) . .
O3 Er1 O1 110.93(18) . .
O3 Er1 O2 73.97(18) . .
O4 Er1 O5 139.99(16) . .
O4 Er1 O7 87.98(18) . .
O4 Er1 N3 142.21(18) . 3_665
O4 Er1 O6 74.86(16) . .
O4 Er1 O1 71.34(19) . .
O4 Er1 O2 115.13(18) . .
O4 Er1 O3 72.38(17) . .
C14 O5 Er1 133.4(4) . .
N1 O7 Er1 138.8(4) . .
C20 N3 Er1 121.5(4) . 3_665
C16 N3 Er1 121.5(5) . 3_665
C16 N3 C20 117.1(6) . .
C12 O6 Er1 130.8(5) . .
C22 O9 C21 117.4(5) . .
C33 N1 O7 120.2(5) . .
C28 N1 O7 126.3(6) . .
C28 N1 C33 112.7(6) . .
C11 C12 O6 113.6(7) . .
C13 C12 O6 128.7(7) . .
C13 C12 C11 117.7(6) . .
C28 C25 C24 121.6(6) . .
C26 C25 C24 118.8(6) . .
C26 C25 C28 119.6(6) . .
H24 C24 C25 119.9(4) . .
C23 C24 C25 120.2(6) . .
C23 C24 H24 119.9(4) . .
O8 N2 C28 125.7(6) . .
C30 N2 C28 110.8(6) . .
C30 N2 O8 123.3(6) . .
C4 O1 Er1 135.8(6) . .
C2 O2 Er1 132.3(5) . .
C32 C33 N1 105.9(6) . .
C30 C33 N1 100.3(6) . .
C30 C33 C32 113.0(6) . .
C34 C33 N1 110.9(6) . .
C34 C33 C32 110.5(7) . .
C34 C33 C30 115.4(7) . .
C9 O3 Er1 131.5(5) . .
C13 C14 O5 127.4(6) . .
C15 C14 O5 115.6(6) . .
C15 C14 C13 117.0(6) . .
C7 O4 Er1 136.0(5) . .
H20 C20 N3 118.0(4) . .
C19 C20 N3 124.1(6) . .
C19 C20 H20 118.0(4) . .
C21 C19 C20 121.0(6) . .
C18 C19 C20 117.2(6) . .
C18 C19 C21 121.8(6) . .
C22 C27 H27 120.0(4) . .
C26 C27 H27 120.0(4) . .
C26 C27 C22 120.1(6) . .
C25 C28 N1 127.3(6) . .
N2 C28 N1 108.1(6) . .
N2 C28 C25 124.6(6) . .
H23 C23 C24 119.8(4) . .
C22 C23 C24 120.3(6) . .
C22 C23 H23 119.8(4) . .
C19 C21 O9 108.3(5) . .
H21a C21 O9 110.0(3) . .
H21a C21 C19 110.0(4) . .
H21b C21 O9 110.0(4) . .
H21b C21 C19 110.0(4) . .
H21b C21 H21a 108.4 . .
C27 C22 O9 124.4(6) . .
C23 C22 O9 115.7(6) . .
C23 C22 C27 119.9(6) . .
C27 C26 C25 120.8(6) . .
H26 C26 C25 119.6(4) . .
H26 C26 C27 119.6(4) . .
C4 C3 H3 120.8(6) . .
C2 C3 H3 120.8(6) . .
C2 C3 C4 118.4(9) . .
H18 C18 C19 120.2(4) . .
C17 C18 C19 119.7(7) . .
C17 C18 H18 120.2(4) . .
H16 C16 N3 118.4(4) . .
C17 C16 N3 123.1(7) . .
C17 C16 H16 118.4(5) . .
H32a C32 C33 109.5 . .
H32b C32 C33 109.5 . .
H32b C32 H32a 109.5 . .
H32c C32 C33 109.5 . .
H32c C32 H32a 109.5 . .
H32c C32 H32b 109.5 . .
F4 C1 F5 107.7(13) . .
F6 C1 F5 109.6(14) . .
F6 C1 F4 105.0(15) . .
C2 C1 F5 106.2(12) . .
C2 C1 F4 112.7(11) . .
C2 C1 F6 115.5(10) . .
F15 C11 C12 114.0(7) . .
F13 C11 C12 111.4(7) . .
F13 C11 F15 106.9(9) . .
F14 C11 C12 111.2(7) . .
F14 C11 F15 106.2(8) . .
F14 C11 F13 106.8(10) . .
C33 C30 N2 99.8(6) . .
C31 C30 N2 109.9(6) . .
C31 C30 C33 115.2(7) . .
C29 C30 N2 106.1(7) . .
C29 C30 C33 113.2(7) . .
C29 C30 C31 111.5(7) . .
H34a C34 C33 109.5 . .
H34b C34 C33 109.5 . .
H34b C34 H34a 109.5 . .
H34c C34 C33 109.5 . .
H34c C34 H34a 109.5 . .
H34c C34 H34b 109.5 . .
C14 C13 C12 120.2(6) . .
H13 C13 C12 119.9(4) . .
H13 C13 C14 119.9(4) . .
F9 C10 F8 113.6(10) . .
F7 C10 F8 111.0(10) . .
F7 C10 F9 107.7(9) . .
C9 C10 F8 111.9(8) . .
C9 C10 F9 105.6(8) . .
C9 C10 F7 106.6(9) . .
C6 C7 O4 113.8(7) . .
C8 C7 O4 126.0(8) . .
C8 C7 C6 120.2(7) . .
C16 C17 C18 118.8(7) . .
H17 C17 C18 120.6(4) . .
H17 C17 C16 120.6(5) . .
C10 C9 O3 112.4(7) . .
C8 C9 O3 128.7(8) . .
C8 C9 C10 118.9(7) . .
H31a C31 C30 109.5 . .
H31b C31 C30 109.5 . .
H31b C31 H31a 109.5 . .
H31c C31 C30 109.5 . .
H31c C31 H31a 109.5 . .
H31c C31 H31b 109.5 . .
F11 C6 F10 108.4(7) . .
F12 C6 F10 105.1(7) . .
F12 C6 F11 106.5(7) . .
C7 C6 F10 111.8(7) . .
C7 C6 F11 108.9(6) . .
C7 C6 F12 115.8(7) . .
C3 C4 O1 127.2(9) . .
C5 C4 O1 116.1(8) . .
C5 C4 C3 116.7(9) . .
C14 C15 F16 112.6(7) . .
F18 C15 F16 103.4(7) . .
F18 C15 C14 111.2(6) . .
F17 C15 F16 107.7(7) . .
F17 C15 C14 111.8(7) . .
F17 C15 F18 109.8(8) . .
C9 C8 C7 120.5(8) . .
H8 C8 C7 119.8(5) . .
H8 C8 C9 119.8(5) . .
C3 C2 O2 128.4(9) . .
C1 C2 O2 113.7(8) . .
C1 C2 C3 117.9(9) . .
C4 C5 F1 116.1(8) . .
F2 C5 F1 110.7(12) . .
F2 C5 C4 110.9(10) . .
F3 C5 F1 102.4(9) . .
F3 C5 C4 113.4(10) . .
F3 C5 F2 102.3(11) . .
H29a C29 C30 109.5 . .
H29b C29 C30 109.5 . .
H29b C29 H29a 109.5 . .
H29c C29 C30 109.5 . .
H29c C29 H29a 109.5 . .
H29c C29 H29b 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O5 2.307(4) .
Er1 O7 2.281(5) .
Er1 N3 2.534(6) 3_665
Er1 O6 2.345(5) .
Er1 O1 2.319(5) .
Er1 O2 2.331(5) .
Er1 O3 2.316(5) .
Er1 O4 2.320(5) .
O5 C14 1.252(8) .
O7 N1 1.310(8) .
N3 C20 1.339(9) .
N3 C16 1.354(9) .
O6 C12 1.259(9) .
O9 C21 1.433(8) .
O9 C22 1.365(8) .
N1 C33 1.498(9) .
N1 C28 1.322(9) .
C12 C11 1.540(10) .
C12 C13 1.388(11) .
F16 C15 1.336(9) .
C25 C24 1.410(10) .
C25 C28 1.451(9) .
C25 C26 1.399(9) .
C24 H24 0.9300 .
C24 C23 1.386(10) .
N2 C28 1.375(9) .
N2 O8 1.270(8) .
N2 C30 1.503(9) .
O1 C4 1.194(12) .
O2 C2 1.230(11) .
F10 C6 1.328(9) .
C33 C32 1.545(11) .
C33 C30 1.549(11) .
C33 C34 1.524(9) .
O3 C9 1.280(10) .
C14 C13 1.407(10) .
C14 C15 1.531(10) .
O4 C7 1.238(9) .
F11 C6 1.330(10) .
C20 H20 0.9300 .
C20 C19 1.395(9) .
C19 C21 1.481(10) .
C19 C18 1.388(10) .
C27 H27 0.9300 .
C27 C22 1.394(9) .
C27 C26 1.384(10) .
F18 C15 1.329(9) .
F8 C10 1.264(12) .
F9 C10 1.333(12) .
C23 H23 0.9300 .
C23 C22 1.392(9) .
C21 H21a 0.9700 .
C21 H21b 0.9700 .
F12 C6 1.297(10) .
C26 H26 0.9300 .
C3 H3 0.9300 .
C3 C4 1.417(13) .
C3 C2 1.396(13) .
F15 C11 1.301(10) .
F13 C11 1.258(10) .
C18 H18 0.9300 .
C18 C17 1.390(11) .
C16 H16 0.9300 .
C16 C17 1.370(11) .
F14 C11 1.283(11) .
F17 C15 1.280(10) .
C32 H32a 0.9600 .
C32 H32b 0.9600 .
C32 H32c 0.9600 .
F1 C5 1.262(12) .
C1 F5 1.269(16) .
C1 F4 1.254(14) .
C1 F6 1.187(16) .
C1 C2 1.564(15) .
C30 C31 1.522(11) .
C30 C29 1.521(11) .
C34 H34a 0.9600 .
C34 H34b 0.9600 .
C34 H34c 0.9600 .
F7 C10 1.314(12) .
C13 H13 0.9300 .
C10 C9 1.610(14) .
C7 C6 1.525(11) .
C7 C8 1.385(12) .
C17 H17 0.9300 .
C9 C8 1.385(12) .
C31 H31a 0.9600 .
C31 H31b 0.9600 .
C31 H31c 0.9600 .
C4 C5 1.556(13) .
F2 C5 1.226(13) .
F3 C5 1.371(13) .
C8 H8 0.9300 .
C29 H29a 0.9600 .
C29 H29b 0.9600 .
C29 H29c 0.9600 .
