#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:18:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180256 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/42/7114205.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_7114205
loop_
_publ_author_name
'Aime, Silvio'
'Barge, Alessandro'
'Batsanov, Andrei S.'
'Botta, Mauro'
'Castelli, Daniela Delli'
'Fedeli, Franco'
'Mortillaro, Armando'
'Parker, David'
'Puschmann, Horst'
_publ_section_title
;
 Controlling the variation of axial water exchange rates in macrocyclic
 lanthanide(iii) complexesElectronic supplementary information (ESI)
 available: experimental section. See
 http://www.rsc.org/suppdata/cc/b2/b202862j/
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              1120
_journal_paper_doi               10.1039/b202862j
_journal_year                    2002
_chemical_formula_moiety
'C48 H66 Er N8 O5 3+,3(C F3 O3 S 1-),C2 H6 O,2(H2 O)'
_chemical_formula_sum            'C53 H76 Er F9 N8 O17 S3'
_chemical_formula_weight         1531.66
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.54(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.134(8)
_cell_length_b                   12.697(4)
_cell_length_c                   32.738(9)
_cell_measurement_reflns_used    8628
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      2.49
_cell_volume                     13332(6)
_computing_cell_refinement       'SMART version 5.060 (Bruker, 1999)'
_computing_data_collection       'SMART version 5.060 (Bruker, 1999)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 5.10 (Bruker, 1997)'
_computing_publication_material  'SHELXTL version 5.10 (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       'ω scans'
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            81447
_diffrn_reflns_theta_full        28.62
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.5242
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'XPREP (SHELXTL), R(int)=0.070 before correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6264
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1655
_refine_ls_number_reflns         33972
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0486P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                30161
_reflns_number_total             33972
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b202862j.txt
_cod_data_source_block           9d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      I2
_cod_database_code               7114205
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-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
Er1A Er 0.503709(5) 0.374112(14) 0.299233(5) 0.01794(4) Uani 1 1 d . . .
O1A O 0.53977(9) 0.2552(2) 0.34123(10) 0.0235(6) Uani 1 1 d . . .
O2A O 0.44890(9) 0.3441(2) 0.34212(10) 0.0209(6) Uani 1 1 d . . .
O3A O 0.47907(9) 0.5442(2) 0.29645(10) 0.0221(6) Uani 1 1 d . . .
O4A O 0.56945(9) 0.4542(2) 0.29352(10) 0.0225(6) Uani 1 1 d . . .
O5A O 0.52283(10) 0.4558(3) 0.36286(10) 0.0277(7) Uani 1 1 d . . .
H01A H 0.5430 0.4350 0.3781 0.042 Uiso 1 1 d R . .
H02A H 0.5224 0.5205 0.3676 0.042 Uiso 1 1 d R . .
N1A N 0.54929(11) 0.2378(3) 0.25818(12) 0.0223(7) Uani 1 1 d . . .
N2A N 0.46558(11) 0.1891(3) 0.28646(12) 0.0207(7) Uani 1 1 d . . .
N3A N 0.43308(11) 0.3937(3) 0.25349(11) 0.0209(8) Uani 1 1 d . . .
N4A N 0.51636(11) 0.4429(3) 0.22388(11) 0.0204(7) Uani 1 1 d . . .
N11A N 0.58714(12) 0.1284(4) 0.35703(12) 0.0339(9) Uani 1 1 d . . .
H11A H 0.6036 0.0804 0.3474 0.041 Uiso 1 1 d R . .
N21A N 0.39943(11) 0.2413(3) 0.36942(12) 0.0238(8) Uani 1 1 d . . .
H21A H 0.3865 0.1806 0.3672 0.029 Uiso 1 1 d R . .
N31A N 0.43140(11) 0.6708(3) 0.28190(12) 0.0207(7) Uani 1 1 d . . .
H31A H 0.4069 0.6856 0.2700 0.025 Uiso 1 1 d R . .
N41A N 0.61687(11) 0.5485(3) 0.25999(12) 0.0247(8) Uani 1 1 d . . .
H41A H 0.6227 0.5746 0.2364 0.030 Uiso 1 1 d R . .
C1A C 0.52416(14) 0.1451(3) 0.24328(14) 0.0257(9) Uani 1 1 d . . .
H11 H 0.5421 0.0864 0.2353 0.031 Uiso 1 1 d R . .
H12 H 0.5079 0.1693 0.2186 0.031 Uiso 1 1 d R . .
C2A C 0.49486(14) 0.1047(3) 0.27491(14) 0.0236(9) Uani 1 1 d . . .
H21 H 0.5109 0.0791 0.2995 0.028 Uiso 1 1 d R . .
H22 H 0.4785 0.0453 0.2630 0.028 Uiso 1 1 d R . .
C3A C 0.43050(14) 0.1986(3) 0.25429(14) 0.0244(9) Uani 1 1 d . . .
H31 H 0.4427 0.1931 0.2276 0.029 Uiso 1 1 d R . .
H32 H 0.4104 0.1403 0.2563 0.029 Uiso 1 1 d R . .
C4A C 0.40574(13) 0.2994(3) 0.25668(14) 0.0207(8) Uani 1 1 d . . .
H41 H 0.3915 0.3019 0.2824 0.025 Uiso 1 1 d R . .
H42 H 0.3840 0.3015 0.2341 0.025 Uiso 1 1 d R . .
C5A C 0.44072(14) 0.4094(4) 0.20891(14) 0.0246(9) Uani 1 1 d . . .
H51 H 0.4161 0.4405 0.1941 0.030 Uiso 1 1 d R . .
H52 H 0.4458 0.3400 0.1968 0.030 Uiso 1 1 d R . .
C6A C 0.47719(13) 0.4833(4) 0.20270(14) 0.0239(9) Uani 1 1 d . . .
H61 H 0.4815 0.4901 0.1734 0.029 Uiso 1 1 d R . .
H62 H 0.4711 0.5540 0.2132 0.029 Uiso 1 1 d R . .
C7A C 0.53455(14) 0.3574(4) 0.19875(13) 0.0249(9) Uani 1 1 d . . .
H71 H 0.5475 0.3861 0.1747 0.030 Uiso 1 1 d R . .
H72 H 0.5109 0.3125 0.1890 0.030 Uiso 1 1 d R . .
C8A C 0.56703(14) 0.2893(4) 0.22240(14) 0.0244(9) Uani 1 1 d . . .
H81 H 0.5781 0.2363 0.2040 0.029 Uiso 1 1 d R . .
H82 H 0.5905 0.3338 0.2327 0.029 Uiso 1 1 d R . .
C10A C 0.58357(14) 0.2022(4) 0.28805(14) 0.0261(9) Uani 1 1 d . . .
H101 H 0.6075 0.2509 0.2881 0.031 Uiso 1 1 d R . .
H102 H 0.5930 0.1329 0.2786 0.031 Uiso 1 1 d R . .
C11A C 0.56823(14) 0.1955(4) 0.33095(15) 0.0258(9) Uani 1 1 d . . .
C12A C 0.57873(14) 0.1304(6) 0.40060(15) 0.0376(11) Uani 1 1 d . . .
H12A H 0.5806 0.2049 0.4104 0.045 Uiso 1 1 calc R . .
C13A C 0.6129(2) 0.0651(9) 0.4246(2) 0.084(3) Uani 1 1 d . . .
H131 H 0.6405 0.0914 0.4183 0.125 Uiso 1 1 calc R . .
H132 H 0.6103 -0.0091 0.4166 0.125 Uiso 1 1 calc R . .
H133 H 0.6095 0.0718 0.4540 0.125 Uiso 1 1 calc R . .
C14A C 0.53542(15) 0.0878(4) 0.40834(15) 0.0293(10) Uani 1 1 d . . .
C15A C 0.5225(2) -0.0120(5) 0.3953(2) 0.0477(15) Uani 1 1 d . . .
H15A H 0.5390 -0.0576 0.3802 0.057 Uiso 1 1 d R . .
C16A C 0.4829(3) -0.0498(6) 0.4039(2) 0.071(3) Uani 1 1 d . . .
H16A H 0.4711 -0.1138 0.3939 0.085 Uiso 1 1 d R . .
C17A C 0.4571(2) 0.0160(9) 0.4264(3) 0.078(3) Uani 1 1 d . . .
H17A H 0.4298 -0.0036 0.4331 0.094 Uiso 1 1 d R . .
C18A C 0.4700(2) 0.1107(8) 0.4397(2) 0.065(2) Uani 1 1 d . . .
H18A H 0.4532 0.1580 0.4537 0.078 Uiso 1 1 d R . .
C19A C 0.50888(18) 0.1479(5) 0.43035(18) 0.0447(14) Uani 1 1 d . . .
H19A H 0.5206 0.2112 0.4410 0.054 Uiso 1 1 d R . .
C20A C 0.44849(13) 0.1598(3) 0.32620(14) 0.0221(8) Uani 1 1 d . . .
H201 H 0.4698 0.1253 0.3445 0.026 Uiso 1 1 d R . .
H202 H 0.4258 0.1088 0.3199 0.026 Uiso 1 1 d R . .
C21A C 0.43167(12) 0.2565(3) 0.34651(13) 0.0188(8) Uani 1 1 d . . .
C22A C 0.38385(15) 0.3262(4) 0.39582(14) 0.0271(9) Uani 1 1 d . . .
H22A H 0.4076 0.3558 0.4131 0.032 Uiso 1 1 d R . .
C23A C 0.35435(19) 0.2750(5) 0.42577(18) 0.0424(14) Uani 1 1 d . . .
H231 H 0.3691 0.2182 0.4409 0.064 Uiso 1 1 calc R . .
H232 H 0.3299 0.2462 0.4103 0.064 Uiso 1 1 calc R . .
H233 H 0.3454 0.3282 0.4451 0.064 Uiso 1 1 calc R . .
C24A C 0.36152(14) 0.4128(4) 0.37058(15) 0.0264(9) Uani 1 1 d . . .
C25A C 0.32918(15) 0.3898(4) 0.34172(16) 0.0328(11) Uani 1 1 d . . .
H25A H 0.3195 0.3205 0.3363 0.039 Uiso 1 1 d R . .
C26A C 0.30884(19) 0.4718(5) 0.31925(19) 0.0444(14) Uani 1 1 d . . .
H26A H 0.2869 0.4590 0.2994 0.053 Uiso 1 1 d R . .
C27A C 0.3213(2) 0.5749(5) 0.3257(2) 0.0456(15) Uani 1 1 d . . .
H27A H 0.3089 0.6309 0.3103 0.055 Uiso 1 1 d R . .
C28A C 0.35357(19) 0.5978(4) 0.35419(19) 0.0408(14) Uani 1 1 d . . .
H28A H 0.3620 0.6681 0.3597 0.049 Uiso 1 1 d R . .
C29A C 0.37387(17) 0.5175(4) 0.37638(16) 0.0333(11) Uani 1 1 d . . .
H29A H 0.3964 0.5314 0.3955 0.040 Uiso 1 1 d R . .
C30A C 0.41211(13) 0.4883(3) 0.26947(14) 0.0219(9) Uani 1 1 d . . .
H301 H 0.3950 0.4676 0.2921 0.026 Uiso 1 1 d R . .
H302 H 0.3932 0.5162 0.2473 0.026 Uiso 1 1 d R . .
C31A C 0.44358(13) 0.5711(4) 0.28303(14) 0.0214(9) Uani 1 1 d . . .
C32A C 0.45847(13) 0.7559(3) 0.29801(15) 0.0234(9) Uani 1 1 d . . .
H32A H 0.4714 0.7328 0.3248 0.028 Uiso 1 1 d R . .
C33A C 0.43132(15) 0.8523(3) 0.30680(17) 0.0303(10) Uani 1 1 d . . .
H331 H 0.4100 0.8337 0.3255 0.045 Uiso 1 1 d R . .
H332 H 0.4179 0.8761 0.2810 0.045 Uiso 1 1 d R . .
H333 H 0.4488 0.9086 0.3186 0.045 Uiso 1 1 d R . .
C34A C 0.49216(15) 0.7845(3) 0.26877(17) 0.0290(10) Uani 1 1 d . . .
C35A C 0.48166(18) 0.7969(4) 0.2275(2) 0.0398(13) Uani 1 1 d . . .
H35A H 0.4544 0.7868 0.2154 0.048 Uiso 1 1 d R . .
C36A C 0.5128(2) 0.8252(5) 0.2009(2) 0.0520(17) Uani 1 1 d . . .
H36A H 0.5089 0.8316 0.1722 0.062 Uiso 1 1 d R . .
C37A C 0.5537(2) 0.8406(5) 0.2166(3) 0.064(2) Uani 1 1 d . . .
H37A H 0.5758 0.8588 0.2002 0.077 Uiso 1 1 d R . .
C38A C 0.5638(2) 0.8275(5) 0.2577(3) 0.0584(19) Uani 1 1 d . . .
H38A H 0.5911 0.8386 0.2695 0.070 Uiso 1 1 d R . .
C39A C 0.53322(16) 0.8006(4) 0.2839(2) 0.0406(13) Uani 1 1 d . . .
H39A H 0.5386 0.7921 0.3123 0.049 Uiso 1 1 d R . .
C40A C 0.54642(14) 0.5315(4) 0.22869(15) 0.0258(9) Uani 1 1 d . . .
H401 H 0.5322 0.5984 0.2342 0.031 Uiso 1 1 d R . .
H402 H 0.5601 0.5393 0.2028 0.031 Uiso 1 1 d R . .
C41A C 0.57885(13) 0.5065(3) 0.26326(14) 0.0218(9) Uani 1 1 d . . .
C42A C 0.64996(15) 0.5470(4) 0.29405(16) 0.0283(10) Uani 1 1 d . . .
H42A H 0.6388 0.5827 0.3183 0.034 Uiso 1 1 calc R . .
C43A C 0.68684(16) 0.6108(4) 0.28037(19) 0.0424(13) Uani 1 1 d . . .
H431 H 0.6775 0.6820 0.2728 0.064 Uiso 1 1 calc R . .
H432 H 0.6983 0.5765 0.2567 0.064 Uiso 1 1 calc R . .
H433 H 0.7084 0.6148 0.3028 0.064 Uiso 1 1 calc R . .
C44A C 0.66261(14) 0.4350(4) 0.30635(15) 0.0254(9) Uani 1 1 d . . .
C45A C 0.68052(14) 0.3666(5) 0.27875(15) 0.0310(10) Uani 1 1 d . . .
H45A H 0.6832 0.3849 0.2512 0.037 Uiso 1 1 d R . .
C46A C 0.69406(17) 0.2670(4) 0.29217(18) 0.0358(12) Uani 1 1 d . . .
H46A H 0.7067 0.2203 0.2742 0.043 Uiso 1 1 d R . .
C47A C 0.68949(16) 0.2351(4) 0.33192(18) 0.0365(12) Uani 1 1 d . . .
H47A H 0.6967 0.1662 0.3406 0.044 Uiso 1 1 d R . .
C48A C 0.67128(17) 0.3013(4) 0.35890(17) 0.0363(11) Uani 1 1 d . . .
H48A H 0.6672 0.2815 0.3861 0.044 Uiso 1 1 d R . .
C49A C 0.65835(15) 0.4014(4) 0.34629(16) 0.0321(11) Uani 1 1 d . . .
H49A H 0.6471 0.4499 0.3645 0.039 Uiso 1 1 d R . .
Er1B Er 0.198627(5) 0.623798(15) 0.493309(5) 0.02025(4) Uani 1 1 d . . .
O1B O 0.18856(10) 0.7187(3) 0.55234(10) 0.0268(7) Uani 1 1 d . . .
O2B O 0.14886(10) 0.5080(3) 0.51500(11) 0.0304(7) Uani 1 1 d . . .
O3B O 0.16837(10) 0.5802(2) 0.42955(10) 0.0252(7) Uani 1 1 d . . .
O4B O 0.20837(10) 0.7876(3) 0.46538(10) 0.0241(7) Uani 1 1 d . . .
O5B O 0.13197(10) 0.7058(3) 0.48611(11) 0.0289(7) Uani 1 1 d . . .
H01B H 0.1136 0.6981 0.4669 0.043 Uiso 1 1 d R . .
H02B H 0.1272 0.7701 0.4897 0.043 Uiso 1 1 d R . .
N1B N 0.26887(12) 0.7010(3) 0.52882(12) 0.0262(8) Uani 1 1 d . . .
N2B N 0.22647(13) 0.5056(3) 0.55539(12) 0.0265(8) Uani 1 1 d . . .
N3B N 0.21864(12) 0.4321(3) 0.46881(12) 0.0238(8) Uani 1 1 d . . .
N4B N 0.26061(11) 0.6292(4) 0.44287(11) 0.0252(7) Uani 1 1 d . . .
N11B N 0.20704(14) 0.8334(3) 0.60312(12) 0.0307(9) Uani 1 1 d . . .
H11B H 0.2269 0.8740 0.6139 0.037 Uiso 1 1 d R . .
N21B N 0.11962(14) 0.4100(4) 0.56312(15) 0.0396(11) Uani 1 1 d . . .
H21B H 0.1239 0.3761 0.5862 0.048 Uiso 1 1 d R . .
N31B N 0.14780(13) 0.4680(3) 0.37877(12) 0.0284(8) Uani 1 1 d . . .
H31B H 0.1526 0.4068 0.3677 0.034 Uiso 1 1 d R . .
N41B N 0.23299(12) 0.9050(3) 0.42115(12) 0.0260(8) Uani 1 1 d . . .
H41B H 0.2499 0.9163 0.4016 0.031 Uiso 1 1 d R . .
C1B C 0.28869(14) 0.6223(5) 0.55827(14) 0.0310(9) Uani 1 1 d . . .
H1BB H 0.3081 0.6578 0.5783 0.037 Uiso 1 1 d R . .
H1BC H 0.3052 0.5729 0.5426 0.037 Uiso 1 1 d R . .
C2B C 0.25809(16) 0.5639(4) 0.58240(15) 0.0303(10) Uani 1 1 d . . .
H2BA H 0.2730 0.5128 0.6005 0.036 Uiso 1 1 d R . .
H2BB H 0.2429 0.6126 0.5996 0.036 Uiso 1 1 d R . .
C3B C 0.24616(15) 0.4070(4) 0.54100(15) 0.0287(10) Uani 1 1 d . . .
H3BA H 0.2467 0.3545 0.5631 0.034 Uiso 1 1 d R . .
H3BB H 0.2754 0.4216 0.5352 0.034 Uiso 1 1 d R . .
C4B C 0.22239(15) 0.3568(4) 0.50423(14) 0.0285(10) Uani 1 1 d . . .
H4BA H 0.2383 0.2945 0.4962 0.034 Uiso 1 1 d R . .
H4BB H 0.1942 0.3334 0.5105 0.034 Uiso 1 1 d R . .
C5B C 0.25930(15) 0.4335(4) 0.44811(15) 0.0273(10) Uani 1 1 d . . .
H5BA H 0.2625 0.3695 0.4316 0.033 Uiso 1 1 d R . .
H5BB H 0.2822 0.4343 0.4695 0.033 Uiso 1 1 d R . .
C6B C 0.26284(16) 0.5279(4) 0.41959(15) 0.0275(10) Uani 1 1 d . . .
H6BA H 0.2895 0.5236 0.4062 0.033 Uiso 1 1 d R . .
H6BB H 0.2400 0.5268 0.3981 0.033 Uiso 1 1 d R . .
C7B C 0.30152(14) 0.6493(4) 0.46544(15) 0.0322(11) Uani 1 1 d . . .
H7BA H 0.3229 0.6729 0.4472 0.039 Uiso 1 1 d R . .
H7BB H 0.3106 0.5809 0.4770 0.039 Uiso 1 1 d R . .
C8B C 0.29934(14) 0.7307(5) 0.49849(16) 0.0332(11) Uani 1 1 d . . .
H8BA H 0.3273 0.7385 0.5123 0.040 Uiso 1 1 d R . .
H8BB H 0.2913 0.7996 0.4866 0.040 Uiso 1 1 d R . .
C10B C 0.25656(15) 0.7966(4) 0.55122(14) 0.0276(10) Uani 1 1 d . . .
H10D H 0.2781 0.8116 0.5731 0.033 Uiso 1 1 d R . .
H10E H 0.2549 0.8575 0.5326 0.033 Uiso 1 1 d R . .
C11B C 0.21481(16) 0.7800(4) 0.56903(15) 0.0290(10) Uani 1 1 d . . .
C12B C 0.16635(17) 0.8252(4) 0.62208(16) 0.0338(11) Uani 1 1 d . . .
H12B H 0.1429 0.8368 0.6012 0.041 Uiso 1 1 d R . .
C13B C 0.1631(2) 0.9147(4) 0.65212(19) 0.0442(14) Uani 1 1 d . . .
H13D H 0.1370 0.9111 0.6659 0.066 Uiso 1 1 d R . .
H13E H 0.1649 0.9824 0.6383 0.066 Uiso 1 1 d R . .
H13F H 0.1867 0.9072 0.6721 0.066 Uiso 1 1 d R . .
C14B C 0.16135(19) 0.7184(4) 0.64196(16) 0.0368(12) Uani 1 1 d . . .
C15B C 0.1937(2) 0.6771(5) 0.66789(17) 0.0464(15) Uani 1 1 d . . .
H15B H 0.2197 0.7123 0.6715 0.056 Uiso 1 1 d R . .
C16B C 0.1878(3) 0.5819(6) 0.6881(2) 0.064(2) Uani 1 1 d . . .
H16B H 0.2097 0.5518 0.7049 0.077 Uiso 1 1 d R . .
C17B C 0.1490(3) 0.5299(6) 0.6827(2) 0.064(2) Uani 1 1 d . . .
H17B H 0.1463 0.4641 0.6957 0.077 Uiso 1 1 d R . .
C18B C 0.1185(3) 0.5682(6) 0.6568(2) 0.061(2) Uani 1 1 d . . .
H18B H 0.0928 0.5316 0.6538 0.073 Uiso 1 1 d R . .
C19B C 0.1246(2) 0.6629(5) 0.6362(2) 0.0463(14) Uani 1 1 d . . .
H19B H 0.1026 0.6897 0.6187 0.056 Uiso 1 1 d R . .
C20B C 0.18956(16) 0.4818(4) 0.57873(14) 0.0304(10) Uani 1 1 d . . .
H20D H 0.1844 0.5401 0.5975 0.036 Uiso 1 1 d R . .
H20E H 0.1959 0.4181 0.5951 0.036 Uiso 1 1 d R . .
C21B C 0.15069(15) 0.4657(4) 0.55037(16) 0.0305(10) Uani 1 1 d . . .
C22B C 0.08011(16) 0.3986(5) 0.5385(2) 0.0460(15) Uani 1 1 d . . .
H22B H 0.0677 0.4689 0.5319 0.055 Uiso 1 1 d R . .
C23B C 0.0479(2) 0.3485(7) 0.5654(3) 0.069(2) Uani 1 1 d . . .
H23D H 0.0440 0.3877 0.5904 0.103 Uiso 1 1 d R . .
H23E H 0.0609 0.2808 0.5721 0.103 Uiso 1 1 d R . .
H23F H 0.0208 0.3370 0.5509 0.103 Uiso 1 1 d R . .
C24B C 0.08549(18) 0.3346(5) 0.5001(2) 0.0451(14) Uani 1 1 d . . .
C25B C 0.10423(19) 0.2352(6) 0.5026(2) 0.0512(16) Uani 1 1 d . . .
H25B H 0.1146 0.2062 0.5277 0.061 Uiso 1 1 d R . .
C26B C 0.1082(2) 0.1777(6) 0.4667(2) 0.0579(18) Uani 1 1 d . . .
H26B H 0.1221 0.1120 0.4671 0.070 Uiso 1 1 d R . .
C27B C 0.0933(2) 0.2161(7) 0.4296(2) 0.064(2) Uani 1 1 d . . .
H27B H 0.0964 0.1797 0.4049 0.077 Uiso 1 1 d R . .
C28B C 0.0745(2) 0.3125(8) 0.4274(2) 0.069(2) Uani 1 1 d . . .
H28B H 0.0637 0.3406 0.4023 0.082 Uiso 1 1 d R . .
C29B C 0.07064(17) 0.3740(7) 0.4618(2) 0.0549(16) Uani 1 1 d . . .
H29B H 0.0574 0.4406 0.4616 0.066 Uiso 1 1 d R . .
C30B C 0.18462(15) 0.3969(3) 0.43925(14) 0.0270(10) Uani 1 1 d . . .
H30D H 0.1624 0.3645 0.4545 0.032 Uiso 1 1 d R . .
H30E H 0.1954 0.3427 0.4211 0.032 Uiso 1 1 d R . .
C31B C 0.16683(14) 0.4889(4) 0.41450(14) 0.0244(9) Uani 1 1 d . . .
C32B C 0.12245(15) 0.5495(4) 0.35613(14) 0.0271(9) Uani 1 1 d . . .
H32B H 0.1027 0.5814 0.3749 0.032 Uiso 1 1 d R . .
C33B C 0.0947(2) 0.4928(5) 0.32317(18) 0.0440(14) Uani 1 1 d . . .
H33D H 0.0780 0.4375 0.3348 0.066 Uiso 1 1 d R . .
H33E H 0.1133 0.4617 0.3041 0.066 Uiso 1 1 d R . .
H33F H 0.0763 0.5437 0.3089 0.066 Uiso 1 1 d R . .
C34B C 0.14966(15) 0.6354(4) 0.33953(14) 0.0306(10) Uani 1 1 d . . .
C35B C 0.1798(2) 0.6116(6) 0.31192(17) 0.0504(15) Uani 1 1 d . . .
H35B H 0.1843 0.5417 0.3032 0.061 Uiso 1 1 d R . .
C36B C 0.2030(3) 0.6972(10) 0.2982(3) 0.084(3) Uani 1 1 d . . .
H36B H 0.2252 0.6838 0.2812 0.101 Uiso 1 1 d R . .
C37B C 0.1990(3) 0.7953(9) 0.3092(3) 0.095(4) Uani 1 1 d . . .
H37B H 0.2137 0.8526 0.2985 0.114 Uiso 1 1 d R . .
C38B C 0.1692(3) 0.8192(5) 0.3355(3) 0.067(2) Uani 1 1 d . . .
H38B H 0.1659 0.8890 0.3448 0.080 Uiso 1 1 d R . .
C39B C 0.1445(2) 0.7391(4) 0.35101(19) 0.0433(14) Uani 1 1 d . . .
H39B H 0.1239 0.7554 0.3694 0.052 Uiso 1 1 d R . .
C40B C 0.25058(15) 0.7187(4) 0.41345(15) 0.0273(10) Uani 1 1 d . . .
H40D H 0.2314 0.6940 0.3909 0.033 Uiso 1 1 d R . .
H40E H 0.2767 0.7417 0.4018 0.033 Uiso 1 1 d R . .
C41B C 0.22994(14) 0.8074(4) 0.43515(14) 0.0240(9) Uani 1 1 d . . .
C42B C 0.20847(14) 0.9923(4) 0.43867(15) 0.0252(9) Uani 1 1 d . . .
H42B H 0.1804 0.9643 0.4448 0.030 Uiso 1 1 calc R . .
C43B C 0.20243(17) 1.0786(4) 0.40663(16) 0.0343(11) Uani 1 1 d . . .
H43D H 0.1891 1.0488 0.3818 0.051 Uiso 1 1 d R . .
H43E H 0.2299 1.1062 0.4010 0.051 Uiso 1 1 d R . .
H43F H 0.1851 1.1355 0.4163 0.051 Uiso 1 1 d R . .
C44B C 0.22976(15) 1.0335(4) 0.47800(14) 0.0256(9) Uani 1 1 d . . .
C45B C 0.27086(15) 1.0703(4) 0.47946(16) 0.0289(10) Uani 1 1 d . . .
H45B H 0.2866 1.0662 0.4561 0.035 Uiso 1 1 d R . .
C46B C 0.28934(16) 1.1123(5) 0.51564(16) 0.0375(11) Uani 1 1 d . . .
H46B H 0.3169 1.1391 0.5164 0.045 Uiso 1 1 d R . .
C47B C 0.26728(18) 1.1166(5) 0.55125(15) 0.0384(12) Uani 1 1 d . . .
H47B H 0.2797 1.1425 0.5761 0.046 Uiso 1 1 d R . .
C48B C 0.22652(18) 1.0823(4) 0.54961(16) 0.0354(12) Uani 1 1 d . . .
H48B H 0.2111 1.0839 0.5732 0.042 Uiso 1 1 d R . .
C49B C 0.20800(16) 1.0408(4) 0.51369(15) 0.0309(10) Uani 1 1 d . . .
H49B H 0.1801 1.0162 0.5131 0.037 Uiso 1 1 d R . .
S1 S 0.15352(4) 0.20720(10) 0.30878(4) 0.0298(2) Uani 1 1 d . . .
O11 O 0.15188(18) 0.0948(3) 0.30975(15) 0.0616(14) Uani 1 1 d . . .
O12 O 0.12986(13) 0.2570(3) 0.27503(13) 0.0452(10) Uani 1 1 d . . .
O13 O 0.14949(13) 0.2570(3) 0.34786(12) 0.0391(9) Uani 1 1 d . . .
C1S C 0.2071(2) 0.2401(7) 0.2984(2) 0.0570(19) Uani 1 1 d . . .
F11 F 0.21674(19) 0.2005(8) 0.26346(16) 0.138(3) Uani 1 1 d . . .
F12 F 0.23393(12) 0.2007(5) 0.32691(14) 0.0795(15) Uani 1 1 d . . .
F13 F 0.21209(13) 0.3448(5) 0.29684(18) 0.098(2) Uani 1 1 d . . .
S2 S 0.31497(4) 0.91186(11) 0.65765(4) 0.0360(3) Uani 1 1 d . . .
O21 O 0.28098(14) 0.9583(3) 0.63318(12) 0.0429(9) Uani 1 1 d . . .
O22 O 0.32227(14) 0.8019(4) 0.64934(14) 0.0508(11) Uani 1 1 d . . .
O23 O 0.35185(15) 0.9750(4) 0.66366(18) 0.0663(14) Uani 1 1 d . . .
C2S C 0.29602(18) 0.9114(4) 0.70865(17) 0.0364(12) Uani 1 1 d . . .
F21 F 0.32568(11) 0.8809(3) 0.73679(11) 0.0537(9) Uani 1 1 d . . .
F22 F 0.26332(10) 0.8469(3) 0.71168(11) 0.0482(9) Uani 1 1 d . . .
F23 F 0.28317(14) 1.0079(3) 0.71920(11) 0.0575(10) Uani 1 1 d . . .
S3 S 0.14023(4) 0.20685(10) 0.64696(4) 0.0336(3) Uani 1 1 d . . .
O31 O 0.12425(12) 0.1494(3) 0.68043(12) 0.0380(9) Uani 1 1 d . . .
O32 O 0.12613(13) 0.3155(3) 0.64336(12) 0.0408(9) Uani 1 1 d . . .
O33 O 0.14053(13) 0.1528(3) 0.60824(13) 0.0445(10) Uani 1 1 d . . .
C3S C 0.19574(17) 0.2188(4) 0.66208(19) 0.0385(12) Uani 1 1 d . . .
F31 F 0.21389(10) 0.1271(3) 0.67040(12) 0.0517(8) Uani 1 1 d . . .
F32 F 0.21674(11) 0.2640(3) 0.63237(13) 0.0551(10) Uani 1 1 d . . .
F33 F 0.20222(13) 0.2798(4) 0.69517(13) 0.0654(11) Uani 1 1 d . . .
S4 S 0.61072(5) 0.45337(16) 0.45337(5) 0.0350(5) Uani 0.785(5) 1 d P A 1
O41 O 0.59208(14) 0.3970(4) 0.41957(12) 0.0540(12) Uani 1 1 d . . .
O42 O 0.64831(13) 0.4045(5) 0.47256(17) 0.0710(16) Uani 1 1 d . . .
O43 O 0.6120(3) 0.5680(8) 0.4475(3) 0.060(2) Uani 0.785(5) 1 d P A 1
C4S C 0.5721(4) 0.4347(8) 0.4912(3) 0.063(3) Uani 0.785(5) 1 d P A 1
F41 F 0.5679(2) 0.3353(6) 0.5015(2) 0.075(2) Uani 0.785(5) 1 d P A 1
F42 F 0.5350(2) 0.4669(7) 0.4765(3) 0.114(3) Uani 0.785(5) 1 d P A 1
F43 F 0.5826(4) 0.4849(6) 0.52542(18) 0.129(4) Uani 0.785(5) 1 d P A 1
S4' S 0.6056(2) 0.3930(6) 0.4656(2) 0.0373(19) Uiso 0.215(5) 1 d P A 2
O43' O 0.5813(11) 0.316(3) 0.4907(11) 0.066(9) Uiso 0.215(5) 1 d P A 2
C4S' C 0.5916(10) 0.526(3) 0.4814(10) 0.050(7) Uiso 0.215(5) 1 d P A 2
F41' F 0.6106(12) 0.593(3) 0.4602(11) 0.074(12) Uiso 0.215(5) 1 d P A 2
F42' F 0.5514(6) 0.5436(16) 0.4795(6) 0.053(5) Uiso 0.215(5) 1 d P A 2
F43' F 0.6059(6) 0.5314(18) 0.5218(7) 0.060(5) Uiso 0.215(5) 1 d P A 2
S5 S 0.03161(9) 0.7175(3) 0.40233(13) 0.1195(13) Uani 1 1 d . . .
O51 O 0.0346(3) 0.7075(9) 0.3568(3) 0.156(4) Uani 1 1 d . B .
O52 O 0.06284(17) 0.6638(6) 0.42705(18) 0.090(2) Uani 1 1 d . B .
O53 O 0.0409(5) 0.8350(13) 0.4125(5) 0.107(5) Uiso 0.50 1 d P B 1
C5S C -0.0027(6) 0.5895(17) 0.3948(5) 0.099(7) Uiso 0.50 1 d PD B 1
F51 F 0.0175(5) 0.5046(13) 0.3897(5) 0.136(5) Uiso 0.50 1 d PD B 1
F52 F -0.0304(7) 0.599(2) 0.3663(6) 0.234(11) Uiso 0.50 1 d PD B 1
F53 F -0.0207(6) 0.5870(15) 0.4268(6) 0.159(7) Uiso 0.50 1 d PD B 1
O53' O -0.0034(7) 0.7839(18) 0.4050(7) 0.149(7) Uiso 0.50 1 d P B 2
C5S' C -0.0106(7) 0.7124(16) 0.4376(7) 0.101(7) Uiso 0.50 1 d PD B 2
F51' F -0.0241(7) 0.6310(16) 0.4494(7) 0.196(9) Uiso 0.50 1 d PD B 2
F52' F -0.0040(6) 0.7464(15) 0.4727(5) 0.168(7) Uiso 0.50 1 d PD . 2
F53' F -0.0433(6) 0.7610(15) 0.4315(6) 0.178(7) Uiso 0.50 1 d PD B 2
S6 S 0.33008(6) 0.9731(2) 0.35862(7) 0.0310(5) Uani 0.760(8) 1 d P C 1
O61 O 0.37069(11) 1.0215(3) 0.36628(13) 0.0410(9) Uani 1 1 d . . .
O62 O 0.29646(17) 1.0198(5) 0.37961(18) 0.0493(17) Uani 0.760(8) 1 d P C 1
O63 O 0.3300(2) 0.8618(5) 0.3580(2) 0.068(2) Uani 0.760(8) 1 d P C 1
S6' S 0.3270(2) 1.0128(8) 0.3621(2) 0.0297(18) Uiso 0.240(8) 1 d P C 2
O62' O 0.3093(6) 0.9198(16) 0.3786(6) 0.053(5) Uiso 0.240(8) 1 d P C 2
O63' O 0.3050(5) 1.1049(15) 0.3741(5) 0.048(5) Uiso 0.240(8) 1 d P C 2
F62' F 0.3323(7) 0.9037(19) 0.2934(7) 0.081(7) Uiso 0.240(8) 1 d P C 2
C6S C 0.31693(18) 1.0091(6) 0.30506(19) 0.0493(16) Uani 1 1 d . . .
F61 F 0.32013(16) 1.1139(4) 0.29918(14) 0.0822(13) Uani 1 1 d . C .
F62 F 0.34404(17) 0.9717(6) 0.28030(15) 0.0636(19) Uani 0.760(8) 1 d P C 1
F63 F 0.27869(14) 0.9852(4) 0.29245(15) 0.0791(14) Uani 1 1 d . C .
O1S O 0.52301(19) 0.6702(4) 0.38200(16) 0.0668(14) Uani 1 1 d . . .
H01S H 0.5472 0.6963 0.3805 0.100 Uiso 1 1 d R . .
C7S C 0.5132(6) 0.6838(15) 0.4224(6) 0.109(6) Uiso 0.67 1 d P . .
C8S C 0.4683(4) 0.6644(10) 0.4299(4) 0.065(3) Uiso 0.67 1 d P . .
C8S' C 0.5327(8) 0.726(2) 0.4719(8) 0.074(7) Uiso 0.33 1 d P . .
O2S O 0.1075(3) 0.9085(6) 0.4898(3) 0.115(3) Uiso 1 1 d . D .
H02S H 0.1001 0.8899 0.5152 0.172 Uiso 1 1 d R . .
C9S C 0.0745(9) 0.921(2) 0.4619(7) 0.120(8) Uiso 0.50 1 d PD . .
C10S C 0.0890(9) 0.932(2) 0.4187(8) 0.058(7) Uiso 0.25 1 d PD D 2
O3S O 0.0220(5) 0.9961(13) 0.6002(5) 0.097(4) Uiso 0.50 1 d P . .
C11S C 0.0092(9) 1.077(2) 0.5875(8) 0.120(8) Uiso 0.50 1 d P . .
H11C H 0.0231 1.1445 0.5934 0.156 Uiso 0.50 1 d PR . .
H11D H -0.0185 1.0769 0.5992 0.156 Uiso 0.50 1 d PR . .
C12S C 0.0001(8) 1.090(2) 0.5410(7) 0.112(8) Uiso 0.50 1 d P . .
H12C H -0.0167 1.1459 0.5277 0.168 Uiso 0.50 1 d PR . .
H12D H -0.0134 1.0223 0.5359 0.168 Uiso 0.50 1 d PR . .
H12E H 0.0278 1.0896 0.5302 0.168 Uiso 0.50 1 d PR . .
O1W O 0.6040(3) 0.7254(8) 0.3853(3) 0.144(3) Uiso 1 1 d . . .
H1W1 H 0.6257 0.7476 0.3751 0.215 Uiso 1 1 d R . .
H2W1 H 0.6147 0.6865 0.4041 0.215 Uiso 1 1 d R . .
O2W O 0.0936(4) 0.9850(10) 0.5686(4) 0.074(3) Uiso 0.50 1 d P . .
O3W O 0.4206(6) -0.1582(15) 0.5108(6) 0.132(6) Uiso 0.50 1 d P . .
O4W O 0.4706(6) 0.4563(16) 0.4295(6) 0.108(6) Uiso 0.40 1 d P . .
O5W O 0.3888(8) 0.787(2) 0.4368(8) 0.080(7) Uiso 0.25 1 d P . .
O6W O 0.5000 0.774(3) 0.5000 0.086(9) Uiso 0.30 2 d SP . .
O7W O 0.5000 0.344(2) 0.5000 0.047(7) Uiso 0.20 2 d SP E 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'
S S 0.1246 0.1234 '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
O3A Er1A O1A 142.89(11) . .
O3A Er1A O2A 84.67(11) . .
O1A Er1A O2A 84.56(11) . .
O3A Er1A O4A 84.26(11) . .
O1A Er1A O4A 84.84(11) . .
O2A Er1A O4A 145.48(11) . .
O3A Er1A O5A 72.20(12) . .
O1A Er1A O5A 70.69(12) . .
O2A Er1A O5A 73.12(11) . .
O4A Er1A O5A 72.37(11) . .
O3A Er1A N3A 66.99(11) . .
O1A Er1A N3A 141.18(11) . .
O2A Er1A N3A 72.89(11) . .
O4A Er1A N3A 130.77(11) . .
O5A Er1A N3A 128.36(11) . .
O3A Er1A N4A 74.22(11) . .
O1A Er1A N4A 131.70(11) . .
O2A Er1A N4A 140.08(10) . .
O4A Er1A N4A 66.32(11) . .
O5A Er1A N4A 128.43(12) . .
N3A Er1A N4A 67.77(11) . .
O3A Er1A N2A 131.78(11) . .
O1A Er1A N2A 74.11(11) . .
O2A Er1A N2A 66.26(11) . .
O4A Er1A N2A 140.37(11) . .
O5A Er1A N2A 127.82(12) . .
N3A Er1A N2A 68.03(11) . .
N4A Er1A N2A 103.74(12) . .
O3A Er1A N1A 141.58(11) . .
O1A Er1A N1A 66.82(11) . .
O2A Er1A N1A 130.35(11) . .
O4A Er1A N1A 73.70(11) . .
O5A Er1A N1A 127.02(11) . .
N3A Er1A N1A 104.62(11) . .
N4A Er1A N1A 68.24(11) . .
N2A Er1A N1A 67.25(11) . .
C11A O1A Er1A 125.8(3) . .
C21A O2A Er1A 124.4(3) . .
C31A O3A Er1A 125.2(3) . .
C41A O4A Er1A 123.7(3) . .
C8A N1A C1A 108.4(3) . .
C8A N1A C10A 110.2(3) . .
C1A N1A C10A 109.7(4) . .
C8A N1A Er1A 111.0(3) . .
C1A N1A Er1A 111.8(2) . .
C10A N1A Er1A 105.7(3) . .
C2A N2A C20A 108.3(3) . .
C2A N2A C3A 109.8(3) . .
C20A N2A C3A 109.4(3) . .
C2A N2A Er1A 112.4(3) . .
C20A N2A Er1A 105.9(2) . .
C3A N2A Er1A 110.9(2) . .
C30A N3A C4A 110.0(3) . .
C30A N3A C5A 109.7(3) . .
C4A N3A C5A 107.8(3) . .
C30A N3A Er1A 105.5(2) . .
C4A N3A Er1A 111.8(2) . .
C5A N3A Er1A 112.0(2) . .
C40A N4A C6A 108.3(3) . .
C40A N4A C7A 109.4(3) . .
C6A N4A C7A 109.9(3) . .
C40A N4A Er1A 106.5(3) . .
C6A N4A Er1A 111.7(2) . .
C7A N4A Er1A 110.9(2) . .
C11A N11A C12A 120.6(5) . .
C21A N21A C22A 121.6(4) . .
C31A N31A C32A 121.8(4) . .
C41A N41A C42A 123.0(4) . .
N1A C1A C2A 112.7(4) . .
N2A C2A C1A 110.8(3) . .
N2A C3A C4A 114.0(3) . .
N3A C4A C3A 111.2(3) . .
N3A C5A C6A 112.5(4) . .
N4A C6A C5A 111.1(4) . .
N4A C7A C8A 114.1(3) . .
N1A C8A C7A 111.4(4) . .
N1A C10A C11A 110.7(3) . .
O1A C11A N11A 122.0(4) . .
O1A C11A C10A 120.0(4) . .
N11A C11A C10A 117.9(4) . .
N11A C12A C14A 112.3(4) . .
N11A C12A C13A 108.4(5) . .
C14A C12A C13A 110.6(5) . .
C19A C14A C15A 118.7(5) . .
C19A C14A C12A 119.3(5) . .
C15A C14A C12A 121.9(5) . .
C14A C15A C16A 120.5(7) . .
C15A C16A C17A 118.0(7) . .
C18A C17A C16A 121.2(7) . .
C17A C18A C19A 120.1(8) . .
C14A C19A C18A 121.4(7) . .
N2A C20A C21A 110.0(3) . .
O2A C21A N21A 123.9(4) . .
O2A C21A C20A 119.8(4) . .
N21A C21A C20A 116.3(4) . .
N21A C22A C24A 111.8(4) . .
N21A C22A C23A 107.7(4) . .
C24A C22A C23A 111.1(4) . .
C25A C24A C29A 119.1(5) . .
C25A C24A C22A 121.5(4) . .
C29A C24A C22A 119.4(5) . .
C24A C25A C26A 120.0(5) . .
C27A C26A C25A 120.0(6) . .
C26A C27A C28A 120.0(5) . .
C27A C28A C29A 120.4(5) . .
C28A C29A C24A 120.4(5) . .
N3A C30A C31A 110.9(3) . .
O3A C31A N31A 122.3(4) . .
O3A C31A C30A 119.8(4) . .
N31A C31A C30A 117.9(4) . .
N31A C32A C34A 112.1(4) . .
N31A C32A C33A 108.8(4) . .
C34A C32A C33A 111.0(4) . .
C35A C34A C39A 119.9(5) . .
C35A C34A C32A 119.9(5) . .
C39A C34A C32A 120.2(5) . .
C34A C35A C36A 119.5(6) . .
C37A C36A C35A 119.6(7) . .
C38A C37A C36A 120.4(6) . .
C37A C38A C39A 120.0(7) . .
C38A C39A C34A 120.5(7) . .
N4A C40A C41A 109.4(4) . .
O4A C41A N41A 122.8(4) . .
O4A C41A C40A 120.9(4) . .
N41A C41A C40A 116.2(4) . .
N41A C42A C43A 107.7(4) . .
N41A C42A C44A 112.0(4) . .
C43A C42A C44A 111.9(4) . .
C49A C44A C45A 119.0(5) . .
C49A C44A C42A 119.6(4) . .
C45A C44A C42A 121.3(4) . .
C46A C45A C44A 119.3(5) . .
C47A C46A C45A 120.8(5) . .
C48A C47A C46A 120.1(5) . .
C47A C48A C49A 119.9(5) . .
C44A C49A C48A 120.9(5) . .
O4B Er1B O3B 85.27(11) . .
O4B Er1B O2B 144.01(11) . .
O3B Er1B O2B 82.26(12) . .
O4B Er1B O1B 83.73(12) . .
O3B Er1B O1B 143.50(11) . .
O2B Er1B O1B 86.55(13) . .
O4B Er1B O5B 73.08(11) . .
O3B Er1B O5B 71.93(12) . .
O2B Er1B O5B 70.96(12) . .
O1B Er1B O5B 71.57(12) . .
O4B Er1B N2B 140.55(12) . .
O3B Er1B N2B 131.50(12) . .
O2B Er1B N2B 67.08(12) . .
O1B Er1B N2B 73.22(12) . .
O5B Er1B N2B 125.84(12) . .
O4B Er1B N3B 131.86(11) . .
O3B Er1B N3B 66.70(11) . .
O2B Er1B N3B 72.26(12) . .
O1B Er1B N3B 141.07(12) . .
O5B Er1B N3B 127.20(12) . .
N2B Er1B N3B 68.55(12) . .
O4B Er1B N1B 73.04(12) . .
O3B Er1B N1B 141.23(12) . .
O2B Er1B N1B 133.07(12) . .
O1B Er1B N1B 66.58(12) . .
O5B Er1B N1B 128.02(12) . .
N2B Er1B N1B 68.57(13) . .
N3B Er1B N1B 104.76(12) . .
O4B Er1B N4B 66.76(12) . .
O3B Er1B N4B 74.68(11) . .
O2B Er1B N4B 139.72(13) . .
O1B Er1B N4B 130.65(12) . .
O5B Er1B N4B 129.03(12) . .
N2B Er1B N4B 105.13(12) . .
N3B Er1B N4B 68.42(13) . .
N1B Er1B N4B 67.36(12) . .
C11B O1B Er1B 124.3(3) . .
C21B O2B Er1B 123.5(3) . .
C31B O3B Er1B 125.2(3) . .
C41B O4B Er1B 125.8(3) . .
C8B N1B C10B 109.2(4) . .
C8B N1B C1B 109.1(4) . .
C10B N1B C1B 110.0(4) . .
C8B N1B Er1B 112.2(3) . .
C10B N1B Er1B 105.8(3) . .
C1B N1B Er1B 110.5(3) . .
C20B N2B C3B 111.1(4) . .
C20B N2B C2B 109.4(4) . .
C3B N2B C2B 108.4(4) . .
C20B N2B Er1B 105.6(3) . .
C3B N2B Er1B 111.4(3) . .
C2B N2B Er1B 111.0(3) . .
C30B N3B C4B 109.4(4) . .
C30B N3B C5B 109.5(4) . .
C4B N3B C5B 108.9(3) . .
C30B N3B Er1B 106.9(3) . .
C4B N3B Er1B 111.1(3) . .
C5B N3B Er1B 111.0(3) . .
C7B N4B C6B 109.3(4) . .
C7B N4B C40B 109.5(4) . .
C6B N4B C40B 109.7(3) . .
C7B N4B Er1B 111.6(3) . .
C6B N4B Er1B 110.7(3) . .
C40B N4B Er1B 106.0(3) . .
C11B N11B C12B 121.7(4) . .
C21B N21B C22B 121.8(5) . .
C31B N31B C32B 121.0(4) . .
C41B N41B C42B 120.5(4) . .
C2B C1B N1B 113.7(4) . .
N2B C2B C1B 112.1(4) . .
N2B C3B C4B 113.5(4) . .
N3B C4B C3B 110.8(4) . .
N3B C5B C6B 112.5(4) . .
N4B C6B C5B 110.8(4) . .
N4B C7B C8B 113.3(4) . .
N1B C8B C7B 111.6(4) . .
N1B C10B C11B 110.3(4) . .
O1B C11B N11B 121.6(5) . .
O1B C11B C10B 120.7(4) . .
N11B C11B C10B 117.8(4) . .
N11B C12B C13B 108.5(5) . .
N11B C12B C14B 111.2(4) . .
C13B C12B C14B 112.3(4) . .
C19B C14B C15B 119.2(6) . .
C19B C14B C12B 120.8(6) . .
C15B C14B C12B 120.0(5) . .
C16B C15B C14B 119.6(7) . .
C15B C16B C17B 119.2(7) . .
C18B C17B C16B 120.9(7) . .
C17B C18B C19B 119.7(7) . .
C14B C19B C18B 121.2(7) . .
N2B C20B C21B 111.5(4) . .
O2B C21B N21B 121.5(5) . .
O2B C21B C20B 119.1(4) . .
N21B C21B C20B 119.3(5) . .
N21B C22B C24B 111.7(5) . .
N21B C22B C23B 108.4(5) . .
C24B C22B C23B 111.6(6) . .
C25B C24B C29B 119.6(7) . .
C25B C24B C22B 120.4(6) . .
C29B C24B C22B 120.0(6) . .
C24B C25B C26B 119.0(7) . .
C27B C26B C25B 121.1(7) . .
C28B C27B C26B 119.7(8) . .
C27B C28B C29B 121.7(7) . .
C28B C29B C24B 118.9(7) . .
N3B C30B C31B 110.8(4) . .
O3B C31B N31B 122.6(4) . .
O3B C31B C30B 119.8(4) . .
N31B C31B C30B 117.4(4) . .
N31B C32B C34B 111.6(4) . .
N31B C32B C33B 107.4(4) . .
C34B C32B C33B 114.0(4) . .
C39B C34B C35B 118.8(6) . .
C39B C34B C32B 120.3(5) . .
C35B C34B C32B 120.9(5) . .
C36B C35B C34B 116.2(8) . .
C37B C36B C35B 125.8(10) . .
C36B C37B C38B 118.2(8) . .
C37B C38B C39B 120.2(8) . .
C34B C39B C38B 120.7(7) . .
N4B C40B C41B 110.1(4) . .
O4B C41B N41B 120.7(4) . .
O4B C41B C40B 119.8(4) . .
N41B C41B C40B 119.4(4) . .
N41B C42B C44B 111.2(4) . .
N41B C42B C43B 108.5(4) . .
C44B C42B C43B 111.7(4) . .
C45B C44B C49B 117.9(5) . .
C45B C44B C42B 121.4(4) . .
C49B C44B C42B 120.6(4) . .
C44B C45B C46B 120.5(5) . .
C45B C46B C47B 120.6(5) . .
C48B C47B C46B 118.9(5) . .
C47B C48B C49B 120.6(5) . .
C48B C49B C44B 121.4(5) . .
O11 S1 O13 114.4(3) . .
O11 S1 O12 115.8(3) . .
O13 S1 O12 114.5(2) . .
O11 S1 C1S 105.6(4) . .
O13 S1 C1S 101.7(3) . .
O12 S1 C1S 102.4(3) . .
F11 C1S F12 107.0(6) . .
F11 C1S F13 108.2(7) . .
F12 C1S F13 109.0(7) . .
F11 C1S S1 110.7(6) . .
F12 C1S S1 111.3(5) . .
F13 C1S S1 110.5(5) . .
O23 S2 O21 116.1(3) . .
O23 S2 O22 115.1(3) . .
O21 S2 O22 114.7(3) . .
O23 S2 C2S 101.4(3) . .
O21 S2 C2S 103.1(2) . .
O22 S2 C2S 103.8(3) . .
F22 C2S F21 107.5(5) . .
F22 C2S F23 106.4(5) . .
F21 C2S F23 107.6(4) . .
F22 C2S S2 112.3(4) . .
F21 C2S S2 111.6(4) . .
F23 C2S S2 111.0(4) . .
O31 S3 O33 116.8(3) . .
O31 S3 O32 114.8(2) . .
O33 S3 O32 113.5(2) . .
O31 S3 C3S 102.9(3) . .
O33 S3 C3S 102.6(3) . .
O32 S3 C3S 103.7(3) . .
F31 C3S F33 107.4(5) . .
F31 C3S F32 106.9(5) . .
F33 C3S F32 106.1(5) . .
F31 C3S S3 113.2(4) . .
F33 C3S S3 111.6(4) . .
F32 C3S S3 111.3(4) . .
O41 S4 O42 114.7(3) . .
O41 S4 O43 114.4(5) . .
O42 S4 O43 116.5(4) . .
O41 S4 C4S 101.1(4) . .
O42 S4 C4S 103.4(4) . .
O43 S4 C4S 104.1(5) . .
S4 O41 S4' 34.5(3) . .
S4' O42 S4 36.1(3) . .
F43 C4S F41 105.9(8) . .
F43 C4S F42 109.9(10) . .
F41 C4S F42 106.6(10) . .
F43 C4S S4 111.4(8) . .
F41 C4S S4 112.5(7) . .
F42 C4S S4 110.4(6) . .
O42 S4' O43' 121.0(14) . .
O42 S4' O41 111.9(5) . .
O43' S4' O41 115.1(14) . .
O42 S4' C4S' 96.5(11) . .
O43' S4' C4S' 107.6(16) . .
O41 S4' C4S' 100.7(11) . .
F41' C4S' F42' 112(3) . .
F41' C4S' F43' 111(3) . .
F42' C4S' F43' 108(3) . .
F41' C4S' S4' 109(3) . .
F42' C4S' S4' 113(2) . .
F43' C4S' S4' 104(2) . .
O53' S5 O52 141.9(10) . .
O53' S5 O51 102.2(10) . .
O52 S5 O51 115.9(4) . .
O53' S5 O53 63.7(10) . .
O52 S5 O53 102.6(7) . .
O51 S5 O53 105.7(8) . .
O53' S5 C5S' 50.2(11) . .
O52 S5 C5S' 98.5(7) . .
O51 S5 C5S' 135.7(8) . .
O53 S5 C5S' 92.2(9) . .
O53' S5 C5S 93.3(11) . .
O52 S5 C5S 92.7(6) . .
O51 S5 C5S 82.9(8) . .
O53 S5 C5S 156.5(8) . .
C5S' S5 C5S 67.7(8) . .
F53 C5S F52 106.7(17) . .
F53 C5S F51 111.0(17) . .
F52 C5S F51 109.2(17) . .
F53 C5S S5 101.7(17) . .
F52 C5S S5 112(2) . .
F51 C5S S5 115.4(16) . .
S5 O53' C5S' 80.4(16) . .
S5 O53' F53' 125.8(17) . .
C5S' O53' F53' 46.8(10) . .
F51' C5S' F53' 99(2) . .
F51' C5S' F52' 92.6(19) . .
F53' C5S' F52' 94.2(19) . .
F51' C5S' O53' 150(2) . .
F53' C5S' O53' 74.6(17) . .
F52' C5S' O53' 116.6(19) . .
F51' C5S' S5 122(2) . .
F53' C5S' S5 122.7(19) . .
F52' C5S' S5 118.9(19) . .
O53' C5S' S5 49.4(12) . .
C5S' F51' F52' 44.5(11) . .
C5S' F52' F52' 159.4(12) . 2_556
C5S' F52' F51' 42.8(10) . .
F52' F52' F51' 117.4(12) 2_556 .
C5S' F53' O53' 58.5(16) . .
O63 S6 O62 114.7(4) . .
O63 S6 O61 115.3(4) . .
O62 S6 O61 115.8(4) . .
O63 S6 C6S 103.6(4) . .
O62 S6 C6S 102.6(3) . .
O61 S6 C6S 102.2(3) . .
S6' O61 S6 21.2(3) . .
O61 S6' O63' 114.6(9) . .
O61 S6' O62' 116.5(10) . .
O63' S6' O62' 110.7(12) . .
O61 S6' C6S 102.1(5) . .
O63' S6' C6S 103.6(9) . .
O62' S6' C6S 107.8(10) . .
F63 C6S F62 111.6(6) . .
F63 C6S F61 105.2(6) . .
F62 C6S F61 102.1(6) . .
F63 C6S F62' 91.8(10) . .
F62 C6S F62' 43.3(9) . .
F61 C6S F62' 145.3(11) . .
F63 C6S S6 113.6(5) . .
F62 C6S S6 112.1(5) . .
F61 C6S S6 111.5(5) . .
F62' C6S S6 87.7(10) . .
F63 C6S S6' 114.9(5) . .
F62 C6S S6' 122.8(5) . .
F61 C6S S6' 96.1(5) . .
F62' C6S S6' 103.8(10) . .
S6 C6S S6' 16.3(2) . .
O1S C7S C8S 114.5(15) . .
O1S C7S C8S' 144.5(16) . .
C8S C7S C8S' 100.8(15) . .
O6W C8S' C7S 116.2(17) . .
O2S C9S C10S 111(2) . .
O3S C11S C12S 119(3) . .
C8S' O6W C8S' 134(3) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1A O3A 2.300(3) .
Er1A O1A 2.305(3) .
Er1A O2A 2.350(3) .
Er1A O4A 2.362(3) .
Er1A O5A 2.374(3) .
Er1A N3A 2.652(4) .
Er1A N4A 2.672(4) .
Er1A N2A 2.670(4) .
Er1A N1A 2.681(4) .
O1A C11A 1.250(5) .
O2A C21A 1.255(5) .
O3A C31A 1.244(5) .
O4A C41A 1.245(5) .
N1A C8A 1.486(6) .
N1A C1A 1.492(6) .
N1A C10A 1.497(6) .
N2A C2A 1.490(5) .
N2A C20A 1.490(6) .
N2A C3A 1.499(6) .
N3A C30A 1.488(5) .
N3A C4A 1.493(5) .
N3A C5A 1.508(6) .
N4A C40A 1.485(6) .
N4A C6A 1.490(5) .
N4A C7A 1.502(6) .
N11A C11A 1.327(6) .
N11A C12A 1.468(6) .
N21A C21A 1.330(5) .
N21A C22A 1.488(6) .
N31A C31A 1.325(5) .
N31A C32A 1.464(6) .
N41A C41A 1.344(6) .
N41A C42A 1.493(6) .
C1A C2A 1.531(6) .
C3A C4A 1.511(6) .
C5A C6A 1.524(6) .
C7A C8A 1.528(6) .
C10A C11A 1.519(6) .
C12A C14A 1.529(7) .
C12A C13A 1.549(8) .
C14A C19A 1.380(8) .
C14A C15A 1.392(8) .
C15A C16A 1.403(11) .
C16A C17A 1.417(13) .
C17A C18A 1.337(14) .
C18A C19A 1.386(9) .
C20A C21A 1.512(6) .
C22A C24A 1.527(7) .
C22A C23A 1.548(7) .
C24A C25A 1.392(7) .
C24A C29A 1.397(7) .
C25A C26A 1.413(7) .
C26A C27A 1.381(9) .
C27A C28A 1.383(9) .
C28A C29A 1.391(8) .
C30A C31A 1.507(6) .
C32A C34A 1.533(6) .
C32A C33A 1.541(6) .
C34A C35A 1.382(8) .
C34A C39A 1.395(7) .
C35A C36A 1.414(8) .
C36A C37A 1.394(11) .
C37A C38A 1.375(12) .
C38A C39A 1.386(9) .
C40A C41A 1.524(6) .
C42A C43A 1.525(7) .
C42A C44A 1.527(6) .
C44A C49A 1.390(7) .
C44A C45A 1.402(7) .
C45A C46A 1.399(8) .
C46A C47A 1.379(8) .
C47A C48A 1.375(8) .
C48A C49A 1.392(7) .
Er1B O4B 2.301(3) .
Er1B O3B 2.315(3) .
Er1B O2B 2.316(3) .
Er1B O1B 2.317(3) .
Er1B O5B 2.380(3) .
Er1B N2B 2.638(4) .
Er1B N3B 2.654(4) .
Er1B N1B 2.661(4) .
Er1B N4B 2.665(4) .
O1B C11B 1.248(6) .
O2B C21B 1.275(6) .
O3B C31B 1.259(6) .
O4B C41B 1.268(5) .
N1B C8B 1.486(6) .
N1B C10B 1.485(6) .
N1B C1B 1.502(6) .
N2B C20B 1.481(6) .
N2B C3B 1.493(6) .
N2B C2B 1.500(6) .
N3B C30B 1.484(6) .
N3B C4B 1.502(6) .
N3B C5B 1.509(6) .
N4B C7B 1.490(6) .
N4B C6B 1.499(6) .
N4B C40B 1.512(7) .
N11B C11B 1.342(6) .
N11B C12B 1.485(7) .
N21B C21B 1.312(7) .
N21B C22B 1.468(7) .
N31B C31B 1.313(6) .
N31B C32B 1.486(6) .
N41B C41B 1.326(6) .
N41B C42B 1.495(6) .
C1B C2B 1.496(7) .
C3B C4B 1.525(7) .
C5B C6B 1.528(7) .
C7B C8B 1.501(7) .
C10B C11B 1.510(7) .
C12B C13B 1.511(8) .
C12B C14B 1.516(8) .
C14B C19B 1.378(9) .
C14B C15B 1.403(9) .
C15B C16B 1.397(9) .
C16B C17B 1.414(12) .
C17B C18B 1.345(12) .
C18B C19B 1.398(9) .
C20B C21B 1.524(7) .
C22B C24B 1.516(9) .
C22B C23B 1.538(8) .
C24B C25B 1.399(9) .
C24B C29B 1.406(9) .
C25B C26B 1.395(10) .
C26B C27B 1.367(11) .
C27B C28B 1.366(12) .
C28B C29B 1.380(12) .
C30B C31B 1.514(6) .
C32B C34B 1.519(7) .
C32B C33B 1.536(7) .
C34B C39B 1.382(8) .
C34B C35B 1.399(8) .
C35B C36B 1.407(11) .
C36B C37B 1.305(16) .
C37B C38B 1.359(14) .
C38B C39B 1.405(10) .
C40B C41B 1.507(7) .
C42B C44B 1.514(7) .
C42B C43B 1.522(7) .
C44B C45B 1.399(7) .
C44B C49B 1.401(7) .
C45B C46B 1.397(7) .
C46B C47B 1.402(8) .
C47B C48B 1.378(8) .
C48B C49B 1.389(7) .
S1 O11 1.428(4) .
S1 O13 1.440(4) .
S1 O12 1.447(4) .
S1 C1S 1.823(7) .
C1S F11 1.305(9) .
C1S F12 1.329(7) .
C1S F13 1.340(10) .
S2 O23 1.434(5) .
S2 O21 1.440(4) .
S2 O22 1.445(5) .
S2 C2S 1.812(6) .
C2S F22 1.340(7) .
C2S F21 1.341(6) .
C2S F23 1.346(6) .
S3 O31 1.438(4) .
S3 O33 1.442(4) .
S3 O32 1.454(4) .
S3 C3S 1.828(6) .
C3S F31 1.322(7) .
C3S F33 1.338(7) .
C3S F32 1.346(6) .
S4 O41 1.419(4) .
S4 O42 1.465(5) .
S4 O43 1.468(10) .
S4 C4S 1.823(9) .
O41 S4' 1.544(8) .
O42 S4' 1.386(7) .
C4S F43 1.314(12) .
C4S F41 1.315(11) .
C4S F42 1.322(13) .
S4' O43' 1.53(4) .
S4' C4S' 1.84(3) .
C4S' F41' 1.27(5) .
C4S' F42' 1.31(4) .
C4S' F43' 1.37(4) .
S5 O53' 1.41(2) .
S5 O52 1.424(6) .
S5 O51 1.504(9) .
S5 O53 1.554(16) .
S5 C5S' 1.84(3) .
S5 C5S 1.97(2) .
C5S F53 1.229(17) .
C5S F52 1.254(17) .
C5S F51 1.274(17) .
O53' C5S' 1.43(3) .
O53' F53' 1.62(3) .
C5S' F51' 1.194(18) .
C5S' F53' 1.224(18) .
C5S' F52' 1.233(18) .
F51' F52' 1.76(2) .
F52' F52' 1.79(3) 2_556
S6 O63 1.412(7) .
S6 O62 1.443(6) .
S6 O61 1.451(4) .
S6 C6S 1.836(7) .
O61 S6' 1.406(8) .
S6' O63' 1.44(2) .
S6' O62' 1.43(2) .
S6' C6S 1.875(9) .
F62' C6S 1.48(2) .
C6S F63 1.307(7) .
C6S F62 1.315(7) .
C6S F61 1.349(9) .
O1S C7S 1.388(19) .
C7S C8S 1.50(2) .
C7S C8S' 1.78(3) .
C8S' O6W 1.56(3) .
O2S C9S 1.37(3) .
C9S C10S 1.524(18) .
O3S C11S 1.17(3) .
C11S C12S 1.54(3) .
O6W C8S' 1.56(3) 2_656
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11A H11A O23 0.88 2.01 2.874(6) 168.2 2_646
N21A H21A O61 0.88 2.08 2.939(6) 165.5 1_545
N31A H31A O12 0.88 2.04 2.845(5) 151.5 4
N41A H41A O31 0.87 2.07 2.925(5) 168.0 3_554
O5A H01A O41 0.84 2.07 2.906(5) 174.1 .
O5A H02A O1S 0.84 1.96 2.794(6) 176.5 .
N11B H11B O21 0.88 2.11 2.974(6) 170.4 .
N21B H21B O32 0.87 2.02 2.884(6) 169.6 .
N31B H31B O13 0.88 2.01 2.866(5) 165.4 .
N41B H41B O62 0.88 2.15 2.912(7) 145.3 .
O5B H01B O52 0.84 2.07 2.903(7) 169.9 .
O5B H02B O2S 0.84 1.87 2.697(9) 168.3 .
O1S H01S O1W 0.85 1.86 2.691(11) 165.9 .
O1W H1W1 O22 0.84 2.02 2.859(11) 179.7 2_656
O1W H2W1 O43 0.84 2.08 2.855(13) 152.9 .
O2S H02S O2W 0.91 2.14 2.816(15) 129.9 .
