#------------------------------------------------------------------------------
#$Date: 2017-08-10 07:53:52 +0300 (Thu, 10 Aug 2017) $
#$Revision: 199696 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/88/7228885.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_7228885
loop_
_publ_author_name
'Lv, Xue-Hui'
'Yang, Shuai-Liang'
'Li, Yuan-Xia'
'Zhang, Chen-Xi'
'Wang, Qing-Lun'
_publ_section_title
;
 A family of lanthanide compounds based on nitronyl nitroxide radicals:
 synthesis, structure, magnetic and fluorescence properties
;
_journal_issue                   61
_journal_name_full               'RSC Adv.'
_journal_page_first              38179
_journal_paper_doi               10.1039/C7RA05764D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C149 H173 Er3 F54 N18 O30'
_chemical_formula_weight         4223.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-08 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   49.977(11)
_cell_length_b                   12.631(3)
_cell_length_c                   28.671(6)
_cell_measurement_reflns_used    24855
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.4
_cell_volume                     17732(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            68448
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.8373
_exptl_absorpt_correction_T_min  0.7489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8492
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.489
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1370
_refine_ls_number_reflns         15647
_refine_ls_number_restraints     474
_refine_ls_restrained_S_all      36.497
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0504
_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)+(0.0434P)²+191.9331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                14978
_reflns_number_total             15647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra05764d2.cif
_cod_data_source_block           m121013f1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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_cell_volume        17733(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7228885
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.14266(14) 0.3232(6) 0.0807(2) 0.023(2) Uani 1 1 d . . .
Er2 Er 1.0000 0.8146(8) 0.2500 0.022(3) Uani 1 2 d S . .
F1 F 0.186(4) -0.023(16) 0.035(8) 0.05(5) Uani 0.60 1 d PDU A 1
F2 F 0.195(6) -0.01(2) 0.109(8) 0.07(6) Uani 0.60 1 d PDU A 1
F3 F 0.228(4) 0.021(19) 0.072(9) 0.05(6) Uani 0.60 1 d PDU A 1
F1' F 0.183(7) -0.03(3) 0.055(14) 0.06(10) Uani 0.40 1 d PDU A 2
F2' F 0.210(7) 0.02(3) 0.118(9) 0.05(8) Uani 0.40 1 d PDU A 2
F3' F 0.224(5) 0.02(2) 0.051(11) 0.04(7) Uani 0.40 1 d PDU A 2
F4 F 0.238(2) 0.450(9) 0.071(4) 0.05(3) Uani 1 1 d U A .
F5 F 0.240(2) 0.363(10) 0.007(4) 0.05(3) Uani 1 1 d U A .
F6 F 0.211(2) 0.490(9) 0.005(4) 0.04(3) Uani 1 1 d U A .
F7 F 0.111(5) 0.637(17) -0.030(8) 0.06(6) Uani 0.60 1 d PDU B 1
F8 F 0.116(4) 0.503(17) -0.075(7) 0.04(5) Uani 0.60 1 d PDU B 1
F9 F 0.074(5) 0.560(18) -0.068(8) 0.04(6) Uani 0.60 1 d PU B 1
F7' F 0.122(6) 0.62(2) -0.037(10) 0.04(7) Uani 0.40 1 d PDU B 2
F8' F 0.106(6) 0.48(2) -0.081(8) 0.03(7) Uani 0.40 1 d PDU B 2
F9' F 0.080(6) 0.59(2) -0.062(10) 0.03(7) Uani 0.40 1 d PU B 2
F10 F 0.028(5) 0.42(2) 0.038(9) 0.05(7) Uani 0.60 1 d PDU B 1
F11 F 0.044(5) 0.271(16) 0.074(9) 0.05(6) Uani 0.60 1 d PDU B 1
F12 F 0.049(5) 0.42(2) 0.111(7) 0.05(6) Uani 0.60 1 d PDU B 1
F10' F 0.029(7) 0.44(3) 0.050(13) 0.04(9) Uani 0.40 1 d PDU B 2
F11' F 0.039(6) 0.276(19) 0.053(11) 0.04(7) Uani 0.40 1 d PDU B 2
F12' F 0.050(6) 0.38(3) 0.116(9) 0.04(8) Uani 0.40 1 d PDU B 2
F13 F 0.134(3) -0.024(12) 0.166(5) 0.07(4) Uani 1 1 d U . .
F14 F 0.103(3) 0.078(11) 0.181(5) 0.06(3) Uani 1 1 d U . .
F15 F 0.138(3) 0.047(14) 0.235(6) 0.08(4) Uani 1 1 d U . .
F16 F 0.229(5) 0.20(2) 0.223(9) 0.07(6) Uani 0.60 1 d PU C 1
F17 F 0.214(6) 0.34(3) 0.247(10) 0.07(8) Uani 0.60 1 d PU C 1
F18 F 0.231(4) 0.336(16) 0.184(7) 0.04(4) Uani 0.60 1 d PU C 1
F16' F 0.218(10) 0.23(4) 0.256(18) 0.10(14) Uani 0.40 1 d PU C 2
F17' F 0.215(7) 0.39(3) 0.234(13) 0.06(9) Uani 0.40 1 d PU C 2
F18' F 0.232(13) 0.27(5) 0.20(2) 0.12(18) Uani 0.40 1 d PU C 2
C61 C 0.955(5) 0.50(2) 0.265(9) 0.04(8) Uani 0.60 1 d PDU D 3
F19 F 0.964(6) 0.40(2) 0.286(10) 0.06(9) Uani 0.60 1 d PDU D 3
F20 F 0.930(4) 0.520(16) 0.271(7) 0.05(5) Uani 0.60 1 d PDU D 3
F21 F 0.953(5) 0.480(16) 0.217(7) 0.05(5) Uani 0.60 1 d PDU D 3
C61' C 0.964(8) 0.48(2) 0.259(12) 0.04(12) Uani 0.40 1 d PDU D 4
F19' F 0.940(8) 0.49(4) 0.228(15) 0.08(12) Uani 0.40 1 d PDU D 4
F20' F 0.980(8) 0.42(4) 0.236(17) 0.10(14) Uani 0.40 1 d PDU D 4
F21' F 0.958(7) 0.41(3) 0.294(11) 0.04(9) Uani 0.40 1 d PDU D 4
F22 F 0.955(3) 0.628(11) 0.098(5) 0.06(3) Uani 1 1 d U . .
F23 F 0.979(3) 0.750(11) 0.077(5) 0.06(3) Uani 1 1 d U . .
F24 F 0.992(3) 0.590(11) 0.075(5) 0.06(3) Uani 1 1 d U . .
F25 F 0.968(9) 1.12(3) 0.138(15) 0.08(13) Uani 0.50 1 d PU E 1
F26 F 1.009(8) 1.10(3) 0.133(13) 0.06(10) Uani 0.50 1 d PU E 1
F27 F 0.998(7) 1.23(3) 0.168(13) 0.06(10) Uani 0.50 1 d PU E 1
F25' F 0.978(10) 1.08(3) 0.124(9) 0.09(14) Uani 0.50 1 d P E 2
F26' F 1.019(6) 1.13(3) 0.148(11) 0.06(9) Uani 0.50 1 d P E 2
F27' F 0.986(9) 1.23(2) 0.166(12) 0.07(11) Uani 0.50 1 d P E 2
O1 O 0.141(2) 0.485(9) 0.117(4) 0.03(2) Uani 1 1 d . . .
O2 O 0.183(3) 0.618(12) 0.264(5) 0.05(4) Uani 1 1 d . . .
O3 O 0.118(2) 0.228(9) 0.018(4) 0.03(2) Uani 1 1 d . . .
O4 O 0.134(3) -0.059(10) -0.073(5) 0.04(3) Uani 1 1 d . . .
O5 O 0.168(2) 0.167(9) 0.073(4) 0.03(3) Uani 1 1 d . . .
O6 O 0.180(2) 0.376(9) 0.050(4) 0.03(2) Uani 1 1 d . . .
O7 O 0.126(2) 0.442(9) 0.019(4) 0.03(2) Uani 1 1 d . . .
O8 O 0.096(2) 0.350(9) 0.083(4) 0.03(2) Uani 1 1 d . . .
O9 O 0.132(2) 0.202(10) 0.134(4) 0.03(3) Uani 1 1 d . . .
O10 O 0.179(2) 0.325(10) 0.146(4) 0.03(3) Uani 1 1 d . . .
O11 O 0.955(2) 0.870(9) 0.245(4) 0.03(2) Uani 1 1 d . . .
O12 O 0.879(3) 0.713(13) 0.284(5) 0.05(4) Uani 1 1 d . . .
O13 O 0.973(2) 0.662(9) 0.252(4) 0.03(3) Uani 1 1 d . D .
O14 O 0.991(2) 0.755(9) 0.172(4) 0.03(3) Uani 1 1 d . . .
O15 O 0.996(2) 0.965(9) 0.200(4) 0.03(2) Uani 1 1 d . . .
N1 N 0.157(3) 0.541(11) 0.150(5) 0.03(3) Uani 1 1 d . . .
N2 N 0.176(3) 0.604(13) 0.219(5) 0.04(4) Uani 1 1 d . . .
N3 N 0.102(5) 0.234(16) 0.292(7) 0.06(6) Uani 1 1 d . . .
N4 N 0.117(3) 0.133(11) 0.000(5) 0.03(3) Uani 1 1 d . . .
N5 N 0.125(3) -0.002(11) -0.043(5) 0.03(3) Uani 1 1 d . . .
N6 N 0.208(3) 0.338(13) -0.111(6) 0.04(4) Uani 1 1 d . . .
N7 N 0.931(3) 0.825(11) 0.241(5) 0.03(3) Uani 1 1 d . . .
N8 N 0.895(3) 0.752(12) 0.259(5) 0.03(3) Uani 1 1 d . . .
N9 N 0.966(3) 0.796(12) 0.475(5) 0.03(3) Uani 1 1 d . . .
C1 C 0.159(4) 0.528(14) 0.197(6) 0.03(4) Uani 1 1 d . . .
C2 C 0.170(4) 0.639(15) 0.137(6) 0.03(4) Uani 1 1 d . . .
C3 C 0.184(5) 0.613(19) 0.096(8) 0.05(6) Uani 1 1 d . . .
H3A H 0.1975 0.5555 0.1056 0.082 Uiso 1 1 calc R . .
H3B H 0.1942 0.6761 0.0883 0.082 Uiso 1 1 calc R . .
H3C H 0.1709 0.5918 0.0681 0.082 Uiso 1 1 calc R . .
C4 C 0.148(4) 0.720(15) 0.121(7) 0.04(4) Uani 1 1 d . . .
H4A H 0.1337 0.6885 0.0955 0.059 Uiso 1 1 calc R . .
H4B H 0.1554 0.7826 0.1084 0.059 Uiso 1 1 calc R . .
H4C H 0.1393 0.7394 0.1476 0.059 Uiso 1 1 calc R . .
C5 C 0.189(4) 0.665(16) 0.186(7) 0.04(5) Uani 1 1 d . . .
C6 C 0.218(5) 0.62(2) 0.190(10) 0.07(7) Uani 1 1 d . . .
H6A H 0.2288 0.6326 0.2226 0.104 Uiso 1 1 calc R . .
H6B H 0.2276 0.6541 0.1672 0.104 Uiso 1 1 calc R . .
H6C H 0.2173 0.5433 0.1843 0.104 Uiso 1 1 calc R . .
C7 C 0.190(6) 0.782(18) 0.199(8) 0.06(7) Uani 1 1 d . . .
H7A H 0.1720 0.8066 0.1999 0.093 Uiso 1 1 calc R . .
H7B H 0.1981 0.8228 0.1762 0.093 Uiso 1 1 calc R . .
H7C H 0.2020 0.7902 0.2311 0.093 Uiso 1 1 calc R . .
C8 C 0.144(4) 0.450(15) 0.221(6) 0.03(4) Uani 1 1 d . . .
C9 C 0.155(5) 0.416(17) 0.267(7) 0.05(5) Uani 1 1 d . . .
H9 H 0.1728 0.4421 0.2832 0.058 Uiso 1 1 calc R . .
C10 C 0.141(5) 0.345(17) 0.291(7) 0.05(6) Uani 1 1 d . . .
H10 H 0.1493 0.3238 0.3223 0.062 Uiso 1 1 calc R . .
C11 C 0.116(5) 0.304(17) 0.269(8) 0.05(6) Uani 1 1 d . . .
C12 C 0.105(4) 0.335(16) 0.221(7) 0.04(5) Uani 1 1 d . . .
H12 H 0.0884 0.3067 0.2046 0.051 Uiso 1 1 calc R . .
C13 C 0.119(4) 0.407(15) 0.199(6) 0.04(4) Uani 1 1 d . . .
H13 H 0.1116 0.4273 0.1669 0.043 Uiso 1 1 calc R . .
C14 C 0.112(8) 0.22(2) 0.342(9) 0.09(11) Uani 1 1 d . . .
H14A H 0.1305 0.1855 0.3469 0.140 Uiso 1 1 calc R . .
H14B H 0.1000 0.1655 0.3545 0.140 Uiso 1 1 calc R . .
H14C H 0.1127 0.2823 0.3599 0.140 Uiso 1 1 calc R . .
C15 C 0.074(6) 0.20(2) 0.271(11) 0.08(10) Uani 1 1 d . . .
H15A H 0.0618 0.2633 0.2673 0.117 Uiso 1 1 calc R . .
H15B H 0.0677 0.1488 0.2911 0.117 Uiso 1 1 calc R . .
H15C H 0.0738 0.1710 0.2392 0.117 Uiso 1 1 calc R . .
C16 C 0.133(3) 0.100(13) -0.031(6) 0.03(3) Uani 1 1 d . . .
C17 C 0.094(3) 0.059(14) 0.003(6) 0.03(4) Uani 1 1 d . . .
C18 C 0.069(4) 0.105(16) -0.029(7) 0.04(5) Uani 1 1 d . . .
H18A H 0.0662 0.1783 -0.0197 0.061 Uiso 1 1 calc R . .
H18B H 0.0531 0.0626 -0.0274 0.061 Uiso 1 1 calc R . .
H18C H 0.0719 0.1054 -0.0623 0.061 Uiso 1 1 calc R . .
C19 C 0.090(4) 0.055(16) 0.054(7) 0.04(5) Uani 1 1 d . . .
H19A H 0.1070 0.0342 0.0755 0.063 Uiso 1 1 calc R . .
H19B H 0.0756 0.0041 0.0566 0.063 Uiso 1 1 calc R . .
H19C H 0.0846 0.1257 0.0635 0.063 Uiso 1 1 calc R . .
C20 C 0.105(4) -0.045(14) -0.015(6) 0.03(4) Uani 1 1 d . . .
C21 C 0.122(4) -0.114(16) 0.025(7) 0.04(5) Uani 1 1 d . . .
H21A H 0.1304 -0.1717 0.0102 0.064 Uiso 1 1 calc R . .
H21B H 0.1092 -0.1445 0.0438 0.064 Uiso 1 1 calc R . .
H21C H 0.1355 -0.0712 0.0448 0.064 Uiso 1 1 calc R . .
C22 C 0.084(4) -0.111(16) -0.047(7) 0.04(5) Uani 1 1 d . . .
H22A H 0.0751 -0.0690 -0.0750 0.065 Uiso 1 1 calc R . .
H22B H 0.0695 -0.1332 -0.0298 0.065 Uiso 1 1 calc R . .
H22C H 0.0921 -0.1741 -0.0579 0.065 Uiso 1 1 calc R . .
C23 C 0.153(3) 0.161(14) -0.049(6) 0.03(3) Uani 1 1 d . . .
C24 C 0.175(3) 0.111(14) -0.065(6) 0.03(4) Uani 1 1 d . . .
H24 H 0.1772 0.0369 -0.0619 0.035 Uiso 1 1 calc R . .
C25 C 0.193(3) 0.170(15) -0.085(6) 0.03(4) Uani 1 1 d . . .
H25 H 0.2080 0.1345 -0.0947 0.039 Uiso 1 1 calc R . .
C26 C 0.191(3) 0.280(15) -0.090(6) 0.03(4) Uani 1 1 d . . .
C27 C 0.169(3) 0.329(14) -0.073(6) 0.03(4) Uani 1 1 d . . .
H27 H 0.1675 0.4042 -0.0747 0.034 Uiso 1 1 calc R . .
C28 C 0.151(3) 0.271(13) -0.053(6) 0.03(3) Uani 1 1 d . . .
H28 H 0.1367 0.3064 -0.0424 0.031 Uiso 1 1 calc R . .
C29 C 0.226(4) 0.285(18) -0.139(7) 0.04(5) Uani 1 1 d . . .
H29A H 0.2369 0.2321 -0.1194 0.065 Uiso 1 1 calc R . .
H29B H 0.2375 0.3373 -0.1503 0.065 Uiso 1 1 calc R . .
H29C H 0.2142 0.2505 -0.1667 0.065 Uiso 1 1 calc R . .
C30 C 0.204(4) 0.451(17) -0.120(7) 0.05(5) Uani 1 1 d . . .
H30A H 0.1852 0.4612 -0.1391 0.069 Uiso 1 1 calc R . .
H30B H 0.2172 0.4790 -0.1369 0.069 Uiso 1 1 calc R . .
H30C H 0.2051 0.4873 -0.0894 0.069 Uiso 1 1 calc R . .
C31 C 0.201(3) 0.039(15) 0.071(6) 0.04(5) Uani 1 1 d D . .
C32 C 0.192(3) 0.152(15) 0.065(6) 0.03(4) Uani 1 1 d . A .
C33 C 0.209(3) 0.226(15) 0.050(6) 0.03(4) Uani 1 1 d . . .
H33 H 0.2262 0.2041 0.0446 0.036 Uiso 1 1 calc R A .
C34 C 0.202(3) 0.332(14) 0.044(6) 0.03(4) Uani 1 1 d . A .
C35 C 0.223(3) 0.409(15) 0.031(6) 0.03(4) Uani 1 1 d . . .
C36 C 0.101(4) 0.542(12) -0.045(6) 0.04(4) Uani 1 1 d D . .
C37 C 0.102(4) 0.472(13) 0.000(6) 0.03(4) Uani 1 1 d . B .
C38 C 0.077(4) 0.450(14) 0.014(6) 0.03(4) Uani 1 1 d . . .
H38 H 0.0608 0.4754 -0.0050 0.036 Uiso 1 1 calc R B .
C39 C 0.077(3) 0.392(13) 0.055(6) 0.03(3) Uani 1 1 d . B .
C40 C 0.049(4) 0.374(13) 0.069(6) 0.04(4) Uani 1 1 d D . .
C41 C 0.130(5) 0.065(18) 0.188(7) 0.05(5) Uani 1 1 d . . .
C42 C 0.145(4) 0.159(15) 0.171(7) 0.04(4) Uani 1 1 d . . .
C43 C 0.171(4) 0.183(17) 0.196(7) 0.04(5) Uani 1 1 d . . .
H43 H 0.1787 0.1433 0.2232 0.052 Uiso 1 1 calc R . .
C44 C 0.186(4) 0.266(16) 0.181(7) 0.04(4) Uani 1 1 d . C .
C45 C 0.215(5) 0.29(2) 0.211(8) 0.06(7) Uani 1 1 d . . .
C46 C 0.921(3) 0.788(14) 0.277(6) 0.03(3) Uani 1 1 d . . .
C47 C 0.911(3) 0.827(15) 0.194(6) 0.03(4) Uani 1 1 d . . .
C48 C 0.925(4) 0.78(2) 0.156(7) 0.05(5) Uani 1 1 d . . .
H48A H 0.9398 0.8238 0.1515 0.070 Uiso 1 1 calc R . .
H48B H 0.9115 0.7712 0.1264 0.070 Uiso 1 1 calc R . .
H48C H 0.9320 0.7079 0.1669 0.070 Uiso 1 1 calc R . .
C49 C 0.904(4) 0.942(17) 0.183(8) 0.05(5) Uani 1 1 d . . .
H49A H 0.8961 0.9726 0.2088 0.073 Uiso 1 1 calc R . .
H49B H 0.8906 0.9467 0.1530 0.073 Uiso 1 1 calc R . .
H49C H 0.9205 0.9805 0.1803 0.073 Uiso 1 1 calc R . .
C50 C 0.887(3) 0.758(14) 0.206(6) 0.03(4) Uani 1 1 d . . .
C51 C 0.859(4) 0.809(17) 0.192(7) 0.04(4) Uani 1 1 d . . .
H51A H 0.8452 0.7623 0.2023 0.057 Uiso 1 1 calc R . .
H51B H 0.8543 0.8190 0.1579 0.057 Uiso 1 1 calc R . .
H51C H 0.8590 0.8771 0.2085 0.057 Uiso 1 1 calc R . .
C52 C 0.886(5) 0.644(16) 0.188(7) 0.04(5) Uani 1 1 d . . .
H52A H 0.9033 0.6091 0.1992 0.067 Uiso 1 1 calc R . .
H52B H 0.8814 0.6436 0.1531 0.067 Uiso 1 1 calc R . .
H52C H 0.8714 0.6052 0.2001 0.067 Uiso 1 1 calc R . .
C53 C 0.933(3) 0.789(13) 0.328(6) 0.02(3) Uani 1 1 d . . .
C54 C 0.928(3) 0.708(14) 0.358(6) 0.03(4) Uani 1 1 d . . .
H54 H 0.9159 0.6510 0.3449 0.035 Uiso 1 1 calc R . .
C55 C 0.939(3) 0.709(14) 0.406(6) 0.03(4) Uani 1 1 d . . .
H55 H 0.9346 0.6531 0.4255 0.036 Uiso 1 1 calc R . .
C56 C 0.956(3) 0.792(14) 0.426(6) 0.03(4) Uani 1 1 d . . .
C57 C 0.962(3) 0.873(14) 0.396(6) 0.03(4) Uani 1 1 d . . .
H57 H 0.9734 0.9295 0.4083 0.033 Uiso 1 1 calc R . .
C58 C 0.951(3) 0.870(14) 0.348(6) 0.03(4) Uani 1 1 d . . .
H58 H 0.9551 0.9245 0.3277 0.032 Uiso 1 1 calc R . .
C59 C 0.986(4) 0.877(16) 0.494(7) 0.04(4) Uani 1 1 d . . .
H59A H 1.0032 0.8634 0.4836 0.059 Uiso 1 1 calc R . .
H59B H 0.9892 0.8752 0.5289 0.059 Uiso 1 1 calc R . .
H59C H 0.9789 0.9465 0.4827 0.059 Uiso 1 1 calc R . .
C60 C 0.965(4) 0.701(15) 0.504(7) 0.04(4) Uani 1 1 d . . .
H60A H 0.9461 0.6797 0.5009 0.056 Uiso 1 1 calc R . .
H60B H 0.9732 0.7170 0.5368 0.056 Uiso 1 1 calc R . .
H60C H 0.9754 0.6442 0.4921 0.056 Uiso 1 1 calc R . .
C62 C 0.975(3) 0.587(13) 0.281(6) 0.03(4) Uani 1 1 d D . .
C64 C 0.980(4) 0.659(15) 0.100(7) 0.04(4) Uani 1 1 d . . .
C65 C 0.995(3) 0.669(14) 0.152(6) 0.03(4) Uani 1 1 d . . .
C66 C 1.011(4) 0.584(15) 0.172(7) 0.03(4) Uani 1 1 d . . .
H66 H 1.0117 0.5217 0.1541 0.041 Uiso 1 1 calc R . .
C67 C 0.994(4) 1.129(16) 0.162(7) 0.04(5) Uani 1 1 d . . .
C68 C 0.997(3) 1.063(13) 0.207(6) 0.03(4) Uani 1 1 d . E .
C69 C 1.0000 1.12(2) 0.2500 0.03(6) Uani 1 2 d S . .
H69 H 1.0000 1.1929 0.2500 0.042 Uiso 1 2 calc SR E .
C70 C 0.206(8) 0.00(3) 0.304(12) 0.10(11) Uani 1 1 d DU . .
C71 C 0.195(8) 0.09(3) 0.331(16) 0.14(13) Uani 1 1 d DU F .
C72 C 0.218(8) 0.15(3) 0.365(15) 0.14(12) Uani 1 1 d DU . .
C73 C 0.205(13) 0.23(5) 0.392(19) 0.13(13) Uani 0.50 1 d PDU F 1
C74 C 0.226(12) 0.26(7) 0.44(2) 0.14(13) Uani 0.50 1 d PDU F 1
C75 C 0.194(13) 0.26(6) 0.47(2) 0.11(14) Uani 0.50 1 d PDU F 1
C76 C 0.169(14) 0.33(5) 0.45(3) 0.10(19) Uani 0.50 1 d PDU F 1
C73' C 0.21(2) 0.24(5) 0.39(3) 0.13(13) Uani 0.50 1 d PDU F 2
C74' C 0.202(18) 0.18(7) 0.43(3) 0.12(13) Uani 0.50 1 d PDU F 2
C75' C 0.215(18) 0.23(8) 0.48(3) 0.13(14) Uani 0.50 1 d PDU F 2
C76' C 0.244(18) 0.25(9) 0.47(3) 0.15(17) Uani 0.50 1 d PDU . 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
O1 Er1 O3 139(4) . .
O1 Er1 O6 91(4) . .
O3 Er1 O6 102(4) . .
O1 Er1 O9 105(4) . .
O3 Er1 O9 90(4) . .
O6 Er1 O9 140(4) . .
O1 Er1 O10 74(4) . .
O3 Er1 O10 147(4) . .
O6 Er1 O10 75(4) . .
O9 Er1 O10 74(4) . .
O1 Er1 O8 75(4) . .
O3 Er1 O8 74(4) . .
O6 Er1 O8 147(4) . .
O9 Er1 O8 73(4) . .
O10 Er1 O8 126(4) . .
O1 Er1 O7 75(4) . .
O3 Er1 O7 72(4) . .
O6 Er1 O7 74(4) . .
O9 Er1 O7 146(4) . .
O10 Er1 O7 135(4) . .
O8 Er1 O7 74(4) . .
O1 Er1 O5 147(4) . .
O3 Er1 O5 73(4) . .
O6 Er1 O5 74(4) . .
O9 Er1 O5 73(4) . .
O10 Er1 O5 75(4) . .
O8 Er1 O5 132(4) . .
O7 Er1 O5 125(4) . .
O14 Er2 O14 142(6) . 2_755
O14 Er2 O11 99(4) . 2_755
O14 Er2 O11 92(4) 2_755 2_755
O14 Er2 O11 92(4) . .
O14 Er2 O11 99(4) 2_755 .
O11 Er2 O11 145(6) 2_755 .
O14 Er2 O15 145(4) . 2_755
O14 Er2 O15 73(4) 2_755 2_755
O11 Er2 O15 76(4) 2_755 2_755
O11 Er2 O15 76(4) . 2_755
O14 Er2 O15 73(4) . .
O14 Er2 O15 145(4) 2_755 .
O11 Er2 O15 76(4) 2_755 .
O11 Er2 O15 76(4) . .
O15 Er2 O15 73(6) 2_755 .
O14 Er2 O13 74(4) . 2_755
O14 Er2 O13 76(4) 2_755 2_755
O11 Er2 O13 72(4) 2_755 2_755
O11 Er2 O13 143(4) . 2_755
O15 Er2 O13 134(4) 2_755 2_755
O15 Er2 O13 128(4) . 2_755
O14 Er2 O13 76(4) . .
O14 Er2 O13 74(4) 2_755 .
O11 Er2 O13 143(4) 2_755 .
O11 Er2 O13 72(4) . .
O15 Er2 O13 128(4) 2_755 .
O15 Er2 O13 134(4) . .
O13 Er2 O13 71(6) 2_755 .
F20 C61 F21 106(10) . .
F20 C61 F19 113(10) . .
F21 C61 F19 105(10) . .
F20 C61 C62 112(10) . .
F21 C61 C62 109(10) . .
F19 C61 C62 111(10) . .
F19' C61' F20' 106(10) . .
F19' C61' F21' 105(10) . .
F20' C61' F21' 105(10) . .
F19' C61' C62 111(10) . .
F20' C61' C62 117(10) . .
F21' C61' C62 111(10) . .
N1 O1 Er1 138(9) . .
N4 O3 Er1 139(9) . .
C32 O5 Er1 133(10) . .
C34 O6 Er1 135(10) . .
C37 O7 Er1 133(10) . .
C39 O8 Er1 133(10) . .
C42 O9 Er1 134(10) . .
C44 O10 Er1 133(10) . .
N7 O11 Er2 137(10) . .
C62 O13 Er2 132(10) . .
C65 O14 Er2 134(10) . .
C68 O15 Er2 135(10) . .
O1 N1 C1 126(10) . .
O1 N1 C2 119(10) . .
C1 N1 C2 114(10) . .
O2 N2 C1 125(10) . .
O2 N2 C5 121(10) . .
C1 N2 C5 113(10) . .
C11 N3 C15 121(10) . .
C11 N3 C14 118(10) . .
C15 N3 C14 119(10) . .
O3 N4 C16 126(10) . .
O3 N4 C17 119(10) . .
C16 N4 C17 114(10) . .
O4 N5 C16 125(10) . .
O4 N5 C20 122(10) . .
C16 N5 C20 113(10) . .
C26 N6 C29 120(10) . .
C26 N6 C30 120(10) . .
C29 N6 C30 117(10) . .
O11 N7 C46 126(10) . .
O11 N7 C47 120(10) . .
C46 N7 C47 114(10) . .
O12 N8 C46 125(10) . .
O12 N8 C50 121(10) . .
C46 N8 C50 114(10) . .
C56 N9 C59 120(10) . .
C56 N9 C60 119(10) . .
C59 N9 C60 117(10) . .
N1 C1 N2 107(10) . .
N1 C1 C8 127(10) . .
N2 C1 C8 126(10) . .
N1 C2 C4 107(10) . .
N1 C2 C3 109(10) . .
C4 C2 C3 110(10) . .
N1 C2 C5 100(10) . .
C4 C2 C5 115(10) . .
C3 C2 C5 115(10) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 C7 109(10) . .
N2 C5 C6 106(10) . .
C7 C5 C6 111(10) . .
N2 C5 C2 101(10) . .
C7 C5 C2 115(10) . .
C6 C5 C2 114(10) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C13 C8 C9 118(10) . .
C13 C8 C1 122(10) . .
C9 C8 C1 121(10) . .
C10 C9 C8 121(10) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 121(10) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
N3 C11 C10 122(10) . .
N3 C11 C12 121(10) . .
C10 C11 C12 118(10) . .
C13 C12 C11 120(10) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C8 122(10) . .
C12 C13 H13 118.9 . .
C8 C13 H13 118.9 . .
N3 C14 H14A 109.5 . .
N3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N3 C15 H15A 109.5 . .
N3 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N3 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N4 C16 N5 107(10) . .
N4 C16 C23 127(10) . .
N5 C16 C23 126(10) . .
N4 C17 C19 110(10) . .
N4 C17 C18 105(10) . .
C19 C17 C18 110(10) . .
N4 C17 C20 100(10) . .
C19 C17 C20 115(10) . .
C18 C17 C20 114(10) . .
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 . .
N5 C20 C22 110(10) . .
N5 C20 C21 107(10) . .
C22 C20 C21 110(10) . .
N5 C20 C17 101(10) . .
C22 C20 C17 115(10) . .
C21 C20 C17 114(10) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C28 C23 C24 117(10) . .
C28 C23 C16 121(10) . .
C24 C23 C16 122(10) . .
C25 C24 C23 121(10) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C24 C25 C26 121(10) . .
C24 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
N6 C26 C25 122(10) . .
N6 C26 C27 121(10) . .
C25 C26 C27 117(10) . .
C28 C27 C26 121(10) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C27 C28 C23 122(10) . .
C27 C28 H28 119.2 . .
C23 C28 H28 119.2 . .
N6 C29 H29A 109.5 . .
N6 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N6 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N6 C30 H30A 109.5 . .
N6 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N6 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
F1' C31 F3 121(10) . .
F1' C31 F2 74(10) . .
F3 C31 F2 106(10) . .
F1' C31 F2' 106(10) . .
F3 C31 F2' 81(10) . .
F2 C31 F2' 34(10) . .
F1' C31 F1 27(10) . .
F3 C31 F1 109(10) . .
F2 C31 F1 101(10) . .
F2' C31 F1 130(10) . .
F1' C31 F3' 108(10) . .
F3 C31 F3' 25(10) . .
F2 C31 F3' 126(10) . .
F2' C31 F3' 105(10) . .
F1 C31 F3' 88(10) . .
F1' C31 C32 116(10) . .
F3 C31 C32 117(10) . .
F2 C31 C32 113(10) . .
F2' C31 C32 108(10) . .
F1 C31 C32 110(10) . .
F3' C31 C32 113(10) . .
O5 C32 C33 128(10) . .
O5 C32 C31 114(10) . .
C33 C32 C31 118(10) . .
C34 C33 C32 121(10) . .
C34 C33 H33 119.4 . .
C32 C33 H33 119.4 . .
O6 C34 C33 128(10) . .
O6 C34 C35 114(10) . .
C33 C34 C35 117(10) . .
F6 C35 F5 108(10) . .
F6 C35 F4 107(10) . .
F5 C35 F4 107(10) . .
F6 C35 C34 112(10) . .
F5 C35 C34 113(10) . .
F4 C35 C34 110(10) . .
F9' C36 F8 117(10) . .
F9' C36 F7 84(10) . .
F8 C36 F7 109(10) . .
F9' C36 F8' 105(10) . .
F8 C36 F8' 24(10) . .
F7 C36 F8' 130(10) . .
F9' C36 F7' 105(10) . .
F8 C36 F7' 82(10) . .
F7 C36 F7' 28(10) . .
F8' C36 F7' 105(10) . .
F9' C36 F9 22(10) . .
F8 C36 F9 111(10) . .
F7 C36 F9 105(10) . .
F8' C36 F9 92(10) . .
F7' C36 F9 126(10) . .
F9' C36 C37 121(10) . .
F8 C36 C37 113(10) . .
F7 C36 C37 108(10) . .
F8' C36 C37 108(10) . .
F7' C36 C37 111(10) . .
F9 C36 C37 111(10) . .
O7 C37 C38 128(10) . .
O7 C37 C36 114(10) . .
C38 C37 C36 118(10) . .
C39 C38 C37 121(10) . .
C39 C38 H38 119.3 . .
C37 C38 H38 119.3 . .
O8 C39 C38 129(10) . .
O8 C39 C40 113(10) . .
C38 C39 C40 118(10) . .
F11 C40 F12' 83(10) . .
F11 C40 F10' 122(10) . .
F12' C40 F10' 106(10) . .
F11 C40 F10 110(10) . .
F12' C40 F10 121(10) . .
F10' C40 F10 20(10) . .
F11 C40 F12 107(10) . .
F12' C40 F12 25(10) . .
F10' C40 F12 87(10) . .
F10 C40 F12 106(10) . .
F11 C40 F11' 25(10) . .
F12' C40 F11' 106(10) . .
F10' C40 F11' 107(10) . .
F10 C40 F11' 90(10) . .
F12 C40 F11' 129(10) . .
F11 C40 C39 113(10) . .
F12' C40 C39 114(10) . .
F10' C40 C39 115(10) . .
F10 C40 C39 112(10) . .
F12 C40 C39 108(10) . .
F11' C40 C39 109(10) . .
F14 C41 F13 106(10) . .
F14 C41 F15 107(10) . .
F13 C41 F15 107(10) . .
F14 C41 C42 113(10) . .
F13 C41 C42 111(10) . .
F15 C41 C42 113(10) . .
O9 C42 C43 128(10) . .
O9 C42 C41 114(10) . .
C43 C42 C41 118(10) . .
C42 C43 C44 121(10) . .
C42 C43 H43 119.4 . .
C44 C43 H43 119.4 . .
O10 C44 C43 128(10) . .
O10 C44 C45 114(10) . .
C43 C44 C45 118(10) . .
F18' C45 F17 130(10) . .
F18' C45 F16 59(10) . .
F17 C45 F16 111(10) . .
F18' C45 F18 41(10) . .
F17 C45 F18 111(10) . .
F16 C45 F18 99(10) . .
F18' C45 F17' 118(10) . .
F17 C45 F17' 30(10) . .
F16 C45 F17' 133(10) . .
F18 C45 F17' 86(10) . .
F18' C45 F16' 106(10) . .
F17 C45 F16' 64(10) . .
F16 C45 F16' 52(10) . .
F18 C45 F16' 136(10) . .
F17' C45 F16' 93(10) . .
F18' C45 C44 116(10) . .
F17 C45 C44 114(10) . .
F16 C45 C44 110(10) . .
F18 C45 C44 111(10) . .
F17' C45 C44 111(10) . .
F16' C45 C44 111(10) . .
N7 C46 N8 108(10) . .
N7 C46 C53 128(10) . .
N8 C46 C53 124(10) . .
N7 C47 C49 106(10) . .
N7 C47 C48 108(10) . .
C49 C47 C48 111(10) . .
N7 C47 C50 102(10) . .
C49 C47 C50 115(10) . .
C48 C47 C50 114(10) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N8 C50 C51 108(10) . .
N8 C50 C52 107(10) . .
C51 C50 C52 110(10) . .
N8 C50 C47 101(10) . .
C51 C50 C47 114(10) . .
C52 C50 C47 116(10) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C58 C53 C54 118(10) . .
C58 C53 C46 122(10) . .
C54 C53 C46 121(10) . .
C55 C54 C53 121(10) . .
C55 C54 H54 119.4 . .
C53 C54 H54 119.4 . .
C54 C55 C56 121(10) . .
C54 C55 H55 119.5 . .
C56 C55 H55 119.5 . .
N9 C56 C55 121(10) . .
N9 C56 C57 121(10) . .
C55 C56 C57 118(10) . .
C58 C57 C56 121(10) . .
C58 C57 H57 119.7 . .
C56 C57 H57 119.7 . .
C57 C58 C53 122(10) . .
C57 C58 H58 119.2 . .
C53 C58 H58 119.2 . .
N9 C59 H59A 109.5 . .
N9 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N9 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N9 C60 H60A 109.5 . .
N9 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N9 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O13 C62 C66 129(10) . 2_755
O13 C62 C61 114(10) . .
C66 C62 C61 117(10) 2_755 .
O13 C62 C61' 115(10) . .
C66 C62 C61' 116(10) 2_755 .
C61 C62 C61' 21(10) . .
F22 C64 F24 108(10) . .
F22 C64 F23 106(10) . .
F24 C64 F23 107(10) . .
F22 C64 C65 110(10) . .
F24 C64 C65 113(10) . .
F23 C64 C65 112(10) . .
O14 C65 C66 127(10) . .
O14 C65 C64 115(10) . .
C66 C65 C64 117(10) . .
C62 C66 C65 121(10) 2_755 .
C62 C66 H66 119.3 2_755 .
C65 C66 H66 119.3 . .
F26 C67 F27 105(10) . .
F26 C67 F25 107(10) . .
F27 C67 F25 104(10) . .
F26 C67 F27' 124(10) . .
F27 C67 F27' 27(10) . .
F25 C67 F27' 79(10) . .
F26 C67 F25' 72(10) . .
F27 C67 F25' 126(10) . .
F25 C67 F25' 38(10) . .
F27' C67 F25' 109(10) . .
F26 C67 F26' 30(10) . .
F27 C67 F26' 84(10) . .
F25 C67 F26' 134(10) . .
F27' C67 F26' 110(10) . .
F25' C67 F26' 102(10) . .
F26 C67 C68 116(10) . .
F27 C67 C68 116(10) . .
F25 C67 C68 109(10) . .
F27' C67 C68 115(10) . .
F25' C67 C68 113(10) . .
F26' C67 C68 108(10) . .
O15 C68 C69 128(10) . .
O15 C68 C67 114(10) . .
C69 C68 C67 118(10) . .
C68 C69 C68 121(10) . 2_755
C68 C69 H69 119.6 . .
C68 C69 H69 119.6 2_755 .
C72 C71 C70 112(10) . .
C71 C72 C73' 126(10) . .
C71 C72 C73 110(10) . .
C73' C72 C73 17(10) . .
C72 C73 C74 109(10) . .
C73 C74 C75 88(10) . .
C76 C75 C74 117(10) . .
C72 C73' C74' 95(10) . .
C75' C74' C73' 109(10) . .
C74' C75' C76' 98(10) . .
C75' C76' C76' 90(10) . 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.29(11) .
Er1 O3 2.30(11) .
Er1 O6 2.30(11) .
Er1 O9 2.31(12) .
Er1 O10 2.35(12) .
Er1 O8 2.36(11) .
Er1 O7 2.36(11) .
Er1 O5 2.38(12) .
Er2 O14 2.32(11) .
Er2 O14 2.32(11) 2_755
Er2 O11 2.33(11) 2_755
Er2 O11 2.33(11) .
Er2 O15 2.36(11) 2_755
Er2 O15 2.36(11) .
Er2 O13 2.36(11) 2_755
Er2 O13 2.36(11) .
F1 C31 1.4(2) .
F2 C31 1.3(2) .
F3 C31 1.3(2) .
F1' C31 1.3(3) .
F2' C31 1.4(3) .
F3' C31 1.4(2) .
F4 C35 1.3(2) .
F5 C35 1.3(2) .
F6 C35 1.3(2) .
F7 C36 1.3(2) .
F8 C36 1.33(18) .
F9 C36 1.4(3) .
F7' C36 1.4(3) .
F8' C36 1.4(2) .
F9' C36 1.2(3) .
F10 C40 1.4(3) .
F11 C40 1.3(2) .
F12 C40 1.4(2) .
F10' C40 1.3(3) .
F11' C40 1.4(2) .
F12' C40 1.3(3) .
F13 C41 1.3(3) .
F14 C41 1.3(3) .
F15 C41 1.3(2) .
F16 C45 1.4(3) .
F17 C45 1.2(4) .
F18 C45 1.4(3) .
F16' C45 1.4(5) .
F17' C45 1.4(4) .
F18' C45 1.1(6) .
C61 F20 1.3(3) .
C61 F21 1.4(3) .
C61 F19 1.4(3) .
C61 C62 1.5(3) .
C61' F19' 1.4(3) .
C61' F20' 1.4(3) .
C61' F21' 1.4(3) .
C61' C62 1.6(3) .
F22 C64 1.3(2) .
F23 C64 1.3(2) .
F24 C64 1.3(2) .
F25 C67 1.3(5) .
F26 C67 1.2(4) .
F27 C67 1.3(4) .
F25' C67 1.3(3) .
F26' C67 1.4(3) .
F27' C67 1.3(3) .
O1 N1 1.31(17) .
O2 N2 1.29(19) .
O3 N4 1.31(17) .
O4 N5 1.28(18) .
O5 C32 1.3(2) .
O6 C34 1.3(2) .
O7 C37 1.3(2) .
O8 C39 1.3(2) .
O9 C42 1.3(2) .
O10 C44 1.2(2) .
O11 N7 1.31(17) .
O12 N8 1.28(18) .
O13 C62 1.3(2) .
O14 C65 1.3(2) .
O15 C68 1.3(2) .
N1 C1 1.3(2) .
N1 C2 1.5(2) .
N2 C1 1.4(2) .
N2 C5 1.5(3) .
N3 C11 1.4(3) .
N3 C15 1.5(4) .
N3 C14 1.5(3) .
N4 C16 1.3(2) .
N4 C17 1.5(2) .
N5 C16 1.4(2) .
N5 C20 1.5(2) .
N6 C26 1.4(2) .
N6 C29 1.4(2) .
N6 C30 1.5(3) .
N7 C46 1.3(2) .
N7 C47 1.5(2) .
N8 C46 1.4(2) .
N8 C50 1.5(2) .
N9 C56 1.4(2) .
N9 C59 1.5(2) .
N9 C60 1.5(2) .
C1 C8 1.5(3) .
C2 C4 1.5(3) .
C2 C3 1.5(2) .
C2 C5 1.6(3) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C7 1.5(3) .
C5 C6 1.5(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C13 1.4(3) .
C8 C9 1.4(3) .
C9 C10 1.4(3) .
C9 H9 0.9500 .
C10 C11 1.4(3) .
C10 H10 0.9500 .
C11 C12 1.4(3) .
C12 C13 1.4(3) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C23 1.5(2) .
C17 C19 1.5(2) .
C17 C18 1.5(2) .
C17 C20 1.6(2) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C22 1.5(2) .
C20 C21 1.5(3) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C28 1.4(2) .
C23 C24 1.4(2) .
C24 C25 1.4(2) .
C24 H24 0.9500 .
C25 C26 1.4(3) .
C25 H25 0.9500 .
C26 C27 1.4(2) .
C27 C28 1.4(2) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.5(3) .
C32 C33 1.4(3) .
C33 C34 1.4(2) .
C33 H33 0.9500 .
C34 C35 1.5(2) .
C36 C37 1.5(2) .
C37 C38 1.4(2) .
C38 C39 1.4(2) .
C38 H38 0.9500 .
C39 C40 1.5(2) .
C41 C42 1.5(3) .
C42 C43 1.4(3) .
C43 C44 1.4(3) .
C43 H43 0.9500 .
C44 C45 1.5(3) .
C46 C53 1.4(2) .
C47 C49 1.5(3) .
C47 C48 1.5(3) .
C47 C50 1.6(2) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C51 1.5(2) .
C50 C52 1.5(3) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C58 1.4(2) .
C53 C54 1.4(2) .
C54 C55 1.4(2) .
C54 H54 0.9500 .
C55 C56 1.4(2) .
C55 H55 0.9500 .
C56 C57 1.4(2) .
C57 C58 1.4(2) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C62 C66 1.4(3) 2_755
C64 C65 1.5(3) .
C65 C66 1.4(3) .
C66 C62 1.4(3) 2_755
C66 H66 0.9500 .
C67 C68 1.5(2) .
C68 C69 1.4(2) .
C69 C68 1.4(2) 2_755
C69 H69 0.9500 .
C70 C71 1.5(3) .
C71 C72 1.5(3) .
C72 C73' 1.5(3) .
C72 C73 1.5(3) .
C73 C74 1.5(3) .
C74 C75 2.0(2) .
C75 C76 1.5(3) .
C73' C74' 1.6(3) .
C74' C75' 1.5(3) .
C75' C76' 1.5(3) .
C76' C76' 1.6(19) 7_556
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_4
O3 Er1 O1 N1 -173(12) . .
O6 Er1 O1 N1 -64(14) . .
O9 Er1 O1 N1 78(14) . .
O10 Er1 O1 N1 10(14) . .
O8 Er1 O1 N1 146(15) . .
O7 Er1 O1 N1 -137(15) . .
O5 Er1 O1 N1 -4(18) . .
O1 Er1 O3 N4 -173(12) . .
O6 Er1 O3 N4 81(14) . .
O9 Er1 O3 N4 -60(14) . .
O10 Er1 O3 N4 1(18) . .
O8 Er1 O3 N4 -132(15) . .
O7 Er1 O3 N4 150(15) . .
O5 Er1 O3 N4 13(14) . .
O1 Er1 O5 C32 -54(18) . .
O3 Er1 O5 C32 119(15) . .
O6 Er1 O5 C32 11(14) . .
O9 Er1 O5 C32 -146(16) . .
O10 Er1 O5 C32 -68(15) . .
O8 Er1 O5 C32 167(14) . .
O7 Er1 O5 C32 67(16) . .
O1 Er1 O6 C34 140(14) . .
O3 Er1 O6 C34 -80(15) . .
O9 Er1 O6 C34 25(17) . .
O10 Er1 O6 C34 67(14) . .
O8 Er1 O6 C34 -158(13) . .
O7 Er1 O6 C34 -147(15) . .
O5 Er1 O6 C34 -11(14) . .
O1 Er1 O7 C37 -90(14) . .
O3 Er1 O7 C37 66(14) . .
O6 Er1 O7 C37 174(15) . .
O9 Er1 O7 C37 4(18) . .
O10 Er1 O7 C37 -137(13) . .
O8 Er1 O7 C37 -12(13) . .
O5 Er1 O7 C37 119(14) . .
O1 Er1 O8 C39 91(15) . .
O3 Er1 O8 C39 -63(14) . .
O6 Er1 O8 C39 23(18) . .
O9 Er1 O8 C39 -158(15) . .
O10 Er1 O8 C39 147(14) . .
O7 Er1 O8 C39 13(14) . .
O5 Er1 O8 C39 -111(14) . .
O1 Er1 O9 C42 -81(16) . .
O3 Er1 O9 C42 138(16) . .
O6 Er1 O9 C42 30(19) . .
O10 Er1 O9 C42 -12(16) . .
O8 Er1 O9 C42 -149(17) . .
O7 Er1 O9 C42 -165(14) . .
O5 Er1 O9 C42 66(16) . .
O1 Er1 O10 C44 124(16) . .
O3 Er1 O10 C44 -52(18) . .
O6 Er1 O10 C44 -140(16) . .
O9 Er1 O10 C44 13(15) . .
O8 Er1 O10 C44 68(16) . .
O7 Er1 O10 C44 171(14) . .
O5 Er1 O10 C44 -64(15) . .
O14 Er2 O11 N7 70(14) . .
O14 Er2 O11 N7 -74(14) 2_755 .
O11 Er2 O11 N7 179(14) 2_755 .
O15 Er2 O11 N7 -143(14) 2_755 .
O15 Er2 O11 N7 142(14) . .
O13 Er2 O11 N7 5(17) 2_755 .
O13 Er2 O11 N7 -5(13) . .
O14 Er2 O13 C62 138(15) . .
O14 Er2 O13 C62 -20(14) 2_755 .
O11 Er2 O13 C62 51(17) 2_755 .
O11 Er2 O13 C62 -126(15) . .
O15 Er2 O13 C62 -71(15) 2_755 .
O15 Er2 O13 C62 -174(13) . .
O13 Er2 O13 C62 61(14) 2_755 .
O14 Er2 O14 C65 -21(13) 2_755 .
O11 Er2 O14 C65 85(14) 2_755 .
O11 Er2 O14 C65 -128(14) . .
O15 Er2 O14 C65 164(13) 2_755 .
O15 Er2 O14 C65 157(15) . .
O13 Er2 O14 C65 17(14) 2_755 .
O13 Er2 O14 C65 -57(14) . .
O14 Er2 O15 C68 176(16) . .
O14 Er2 O15 C68 -6(18) 2_755 .
O11 Er2 O15 C68 -79(15) 2_755 .
O11 Er2 O15 C68 80(15) . .
O15 Er2 O15 C68 1(12) 2_755 .
O13 Er2 O15 C68 -132(14) 2_755 .
O13 Er2 O15 C68 127(15) . .
Er1 O1 N1 C1 -81(20) . .
Er1 O1 N1 C2 110(15) . .
Er1 O3 N4 C16 -83(20) . .
Er1 O3 N4 C17 111(15) . .
Er2 O11 N7 C46 83(20) . .
Er2 O11 N7 C47 -106(16) . .
O1 N1 C1 N2 -178(14) . .
C2 N1 C1 N2 -8(19) . .
O1 N1 C1 C8 0(27) . .
C2 N1 C1 C8 170(16) . .
O2 N2 C1 N1 179(16) . .
C5 N2 C1 N1 -7(20) . .
O2 N2 C1 C8 1(28) . .
C5 N2 C1 C8 175(16) . .
O1 N1 C2 C4 69(18) . .
C1 N1 C2 C4 -102(17) . .
O1 N1 C2 C3 -49(21) . .
C1 N1 C2 C3 140(17) . .
O1 N1 C2 C5 -171(14) . .
C1 N1 C2 C5 18(18) . .
O2 N2 C5 C7 -47(24) . .
C1 N2 C5 C7 139(17) . .
O2 N2 C5 C6 73(22) . .
C1 N2 C5 C6 -101(19) . .
O2 N2 C5 C2 -168(15) . .
C1 N2 C5 C2 18(19) . .
N1 C2 C5 N2 -19(16) . .
C4 C2 C5 N2 94(18) . .
C3 C2 C5 N2 -136(17) . .
N1 C2 C5 C7 -137(19) . .
C4 C2 C5 C7 -23(26) . .
C3 C2 C5 C7 106(23) . .
N1 C2 C5 C6 94(20) . .
C4 C2 C5 C6 -152(19) . .
C3 C2 C5 C6 -23(27) . .
N1 C1 C8 C13 -26(27) . .
N2 C1 C8 C13 152(17) . .
N1 C1 C8 C9 155(18) . .
N2 C1 C8 C9 -27(27) . .
C13 C8 C9 C10 -2(28) . .
C1 C8 C9 C10 178(17) . .
C8 C9 C10 C11 1(31) . .
C15 N3 C11 C10 173(22) . .
C14 N3 C11 C10 7(32) . .
C15 N3 C11 C12 -7(32) . .
C14 N3 C11 C12 -173(22) . .
C9 C10 C11 N3 -179(19) . .
C9 C10 C11 C12 2(30) . .
N3 C11 C12 C13 178(18) . .
C10 C11 C12 C13 -2(29) . .
C11 C12 C13 C8 1(28) . .
C9 C8 C13 C12 1(27) . .
C1 C8 C13 C12 -178(17) . .
O3 N4 C16 N5 -177(14) . .
C17 N4 C16 N5 -10(18) . .
O3 N4 C16 C23 0(26) . .
C17 N4 C16 C23 167(16) . .
O4 N5 C16 N4 178(15) . .
C20 N5 C16 N4 -7(19) . .
O4 N5 C16 C23 1(27) . .
C20 N5 C16 C23 176(15) . .
O3 N4 C17 C19 -49(20) . .
C16 N4 C17 C19 143(15) . .
O3 N4 C17 C18 70(18) . .
C16 N4 C17 C18 -98(17) . .
O3 N4 C17 C20 -171(13) . .
C16 N4 C17 C20 21(18) . .
O4 N5 C20 C22 -44(22) . .
C16 N5 C20 C22 141(16) . .
O4 N5 C20 C21 76(19) . .
C16 N5 C20 C21 -100(17) . .
O4 N5 C20 C17 -165(15) . .
C16 N5 C20 C17 19(18) . .
N4 C17 C20 N5 -22(15) . .
C19 C17 C20 N5 -140(15) . .
C18 C17 C20 N5 90(16) . .
N4 C17 C20 C22 -140(15) . .
C19 C17 C20 C22 102(19) . .
C18 C17 C20 C22 -27(21) . .
N4 C17 C20 C21 92(16) . .
C19 C17 C20 C21 -26(22) . .
C18 C17 C20 C21 -156(16) . .
N4 C16 C23 C28 -27(26) . .
N5 C16 C23 C28 150(16) . .
N4 C16 C23 C24 154(16) . .
N5 C16 C23 C24 -29(25) . .
C28 C23 C24 C25 -2(24) . .
C16 C23 C24 C25 177(15) . .
C23 C24 C25 C26 0(26) . .
C29 N6 C26 C25 15(26) . .
C30 N6 C26 C25 175(17) . .
C29 N6 C26 C27 -165(17) . .
C30 N6 C26 C27 -5(25) . .
C24 C25 C26 N6 -177(16) . .
C24 C25 C26 C27 2(25) . .
N6 C26 C27 C28 177(16) . .
C25 C26 C27 C28 -3(24) . .
C26 C27 C28 C23 1(25) . .
C24 C23 C28 C27 1(24) . .
C16 C23 C28 C27 -177(15) . .
Er1 O5 C32 C33 -9(27) . .
Er1 O5 C32 C31 171(10) . .
F1' C31 C32 O5 41(28) . .
F3 C31 C32 O5 -166(18) . .
F2 C31 C32 O5 -41(24) . .
F2' C31 C32 O5 -77(23) . .
F1 C31 C32 O5 70(21) . .
F3' C31 C32 O5 167(20) . .
F1' C31 C32 C33 -139(25) . .
F3 C31 C32 C33 14(26) . .
F2 C31 C32 C33 139(20) . .
F2' C31 C32 C33 103(22) . .
F1 C31 C32 C33 -110(19) . .
F3' C31 C32 C33 -13(26) . .
O5 C32 C33 C34 1(28) . .
C31 C32 C33 C34 -180(15) . .
Er1 O6 C34 C33 9(26) . .
Er1 O6 C34 C35 -168(10) . .
C32 C33 C34 O6 0(28) . .
C32 C33 C34 C35 177(15) . .
O6 C34 C35 F6 -32(20) . .
C33 C34 C35 F6 150(15) . .
O6 C34 C35 F5 -155(14) . .
C33 C34 C35 F5 28(22) . .
O6 C34 C35 F4 86(17) . .
C33 C34 C35 F4 -91(18) . .
Er1 O7 C37 C38 8(26) . .
Er1 O7 C37 C36 -173(9) . .
F9' C36 C37 O7 -167(22) . .
F8 C36 C37 O7 47(22) . .
F7 C36 C37 O7 -73(20) . .
F8' C36 C37 O7 72(22) . .
F7' C36 C37 O7 -43(23) . .
F9 C36 C37 O7 172(15) . .
F9' C36 C37 C38 12(28) . .
F8 C36 C37 C38 -134(19) . .
F7 C36 C37 C38 106(20) . .
F8' C36 C37 C38 -109(21) . .
F7' C36 C37 C38 136(20) . .
F9 C36 C37 C38 -9(21) . .
O7 C37 C38 C39 3(27) . .
C36 C37 C38 C39 -176(14) . .
Er1 O8 C39 C38 -10(26) . .
Er1 O8 C39 C40 170(10) . .
C37 C38 C39 O8 -2(28) . .
C37 C38 C39 C40 179(15) . .
O8 C39 C40 F11 -55(22) . .
C38 C39 C40 F11 124(20) . .
O8 C39 C40 F12' 37(25) . .
C38 C39 C40 F12' -144(22) . .
O8 C39 C40 F10' 159(22) . .
C38 C39 C40 F10' -22(27) . .
O8 C39 C40 F10 180(18) . .
C38 C39 C40 F10 -1(24) . .
O8 C39 C40 F12 63(21) . .
C38 C39 C40 F12 -117(19) . .
O8 C39 C40 F11' -82(22) . .
C38 C39 C40 F11' 98(22) . .
Er1 O9 C42 C43 9(29) . .
Er1 O9 C42 C41 -167(12) . .
F14 C41 C42 O9 -35(24) . .
F13 C41 C42 O9 84(21) . .
F15 C41 C42 O9 -156(17) . .
F14 C41 C42 C43 148(18) . .
F13 C41 C42 C43 -93(22) . .
F15 C41 C42 C43 28(26) . .
O9 C42 C43 C44 1(32) . .
C41 C42 C43 C44 178(18) . .
Er1 O10 C44 C43 -11(29) . .
Er1 O10 C44 C45 171(12) . .
C42 C43 C44 O10 0(32) . .
C42 C43 C44 C45 178(18) . .
O10 C44 C45 F18' -72(50) . .
C43 C44 C45 F18' 110(49) . .
O10 C44 C45 F17 98(29) . .
C43 C44 C45 F17 -80(30) . .
O10 C44 C45 F16 -137(22) . .
C43 C44 C45 F16 45(28) . .
O10 C44 C45 F18 -28(26) . .
C43 C44 C45 F18 154(20) . .
O10 C44 C45 F17' 66(30) . .
C43 C44 C45 F17' -112(28) . .
O10 C44 C45 F16' 168(27) . .
C43 C44 C45 F16' -10(34) . .
O11 N7 C46 N8 177(14) . .
C47 N7 C46 N8 6(20) . .
O11 N7 C46 C53 0(28) . .
C47 N7 C46 C53 -172(16) . .
O12 N8 C46 N7 -179(16) . .
C50 N8 C46 N7 4(20) . .
O12 N8 C46 C53 -1(28) . .
C50 N8 C46 C53 -178(16) . .
O11 N7 C47 C49 -64(19) . .
C46 N7 C47 C49 108(17) . .
O11 N7 C47 C48 55(20) . .
C46 N7 C47 C48 -133(17) . .
O11 N7 C47 C50 176(13) . .
C46 N7 C47 C50 -12(18) . .
O12 N8 C50 C51 51(22) . .
C46 N8 C50 C51 -132(16) . .
O12 N8 C50 C52 -67(21) . .
C46 N8 C50 C52 110(17) . .
O12 N8 C50 C47 171(16) . .
C46 N8 C50 C47 -12(19) . .
N7 C47 C50 N8 13(16) . .
C49 C47 C50 N8 -101(17) . .
C48 C47 C50 N8 129(16) . .
N7 C47 C50 C51 129(15) . .
C49 C47 C50 C51 15(22) . .
C48 C47 C50 C51 -115(18) . .
N7 C47 C50 C52 -102(17) . .
C49 C47 C50 C52 144(17) . .
C48 C47 C50 C52 14(22) . .
N7 C46 C53 C58 33(26) . .
N8 C46 C53 C58 -144(17) . .
N7 C46 C53 C54 -149(18) . .
N8 C46 C53 C54 35(25) . .
C58 C53 C54 C55 1(25) . .
C46 C53 C54 C55 -178(16) . .
C53 C54 C55 C56 1(26) . .
C59 N9 C56 C55 174(17) . .
C60 N9 C56 C55 15(25) . .
C59 N9 C56 C57 -7(25) . .
C60 N9 C56 C57 -166(16) . .
C54 C55 C56 N9 178(16) . .
C54 C55 C56 C57 -1(25) . .
N9 C56 C57 C58 -179(16) . .
C55 C56 C57 C58 1(24) . .
C56 C57 C58 C53 1(25) . .
C54 C53 C58 C57 -1(24) . .
C46 C53 C58 C57 177(15) . .
Er2 O13 C62 C66 18(27) . 2_755
Er2 O13 C62 C61 -172(13) . .
Er2 O13 C62 C61' -149(19) . .
F20 C61 C62 O13 -78(24) . .
F21 C61 C62 O13 39(27) . .
F19 C61 C62 O13 155(21) . .
F20 C61 C62 C66 93(24) . 2_755
F21 C61 C62 C66 -150(20) . 2_755
F19 C61 C62 C66 -34(30) . 2_755
F20 C61 C62 C61' -175(61) . .
F21 C61 C62 C61' -58(45) . .
F19 C61 C62 C61' 58(47) . .
F19' C61' C62 O13 -44(37) . .
F20' C61' C62 O13 79(36) . .
F21' C61' C62 O13 -160(27) . .
F19' C61' C62 C66 147(28) . 2_755
F20' C61' C62 C66 -90(34) . 2_755
F21' C61' C62 C66 31(39) . 2_755
F19' C61' C62 C61 49(46) . .
F20' C61' C62 C61 172(69) . .
F21' C61' C62 C61 -67(49) . .
Er2 O14 C65 C66 -10(26) . .
Er2 O14 C65 C64 168(10) . .
F22 C64 C65 O14 -82(19) . .
F24 C64 C65 O14 157(15) . .
F23 C64 C65 O14 36(20) . .
F22 C64 C65 C66 97(19) . .
F24 C64 C65 C66 -25(23) . .
F23 C64 C65 C66 -146(16) . .
O14 C65 C66 C62 -3(28) . 2_755
C64 C65 C66 C62 179(16) . 2_755
Er2 O15 C68 C69 -1(26) . .
Er2 O15 C68 C67 179(11) . .
F26 C67 C68 O15 -47(30) . .
F27 C67 C68 O15 -171(22) . .
F25 C67 C68 O15 73(27) . .
F27' C67 C68 O15 159(27) . .
F25' C67 C68 O15 33(35) . .
F26' C67 C68 O15 -79(26) . .
F26 C67 C68 C69 133(25) . .
F27 C67 C68 C69 9(28) . .
F25 C67 C68 C69 -107(25) . .
F27' C67 C68 C69 -21(32) . .
F25' C67 C68 C69 -147(29) . .
F26' C67 C68 C69 101(24) . .
O15 C68 C69 C68 1(13) . 2_755
C67 C68 C69 C68 -179(17) . 2_755
C70 C71 C72 C73' 174(53) . .
C70 C71 C72 C73 -178(45) . .
C71 C72 C73 C74 159(52) . .
C73' C72 C73 C74 -42(100) . .
C72 C73 C74 C75 -136(55) . .
C73 C74 C75 C76 -53(62) . .
C71 C72 C73' C74' 79(79) . .
C73 C72 C73' C74' 53(100) . .
C72 C73' C74' C75' 135(72) . .
C73' C74' C75' C76' -36(95) . .
C74' C75' C76' C76' -165(91) . 7_556
