#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:20:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178895 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/24/4112486.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_4112486
loop_
_publ_author_name
'Markus R. Bürgstein'
'Michael T. Gamer'
'Peter W. Roesky'
_publ_contact_author
;
      Prof. Dr. Peter Roesky
      Freie Universität Berlin
      Fabeckstr. 34-36
      14195 Berlin
      Bundesrepublik Deutschland
;
_publ_contact_author_email       roesky@chemie.fu-berlin.de
_publ_contact_author_fax         +49/(0)3083852440
_publ_contact_author_phone       +49/(0)3083854004
_publ_section_title
;
 Nitrophenolate as a Building Block for Lanthanide Chains, Layers, and
 Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5213
_journal_page_last               5218
_journal_paper_doi               10.1021/ja0396044
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C112 H96 Er4 K4 N16 O52'
_chemical_formula_weight         3323.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.96(3)
_cell_angle_beta                 94.34(3)
_cell_angle_gamma                94.77(3)
_cell_formula_units_Z            2
_cell_length_a                   12.130(2)
_cell_length_b                   20.632(4)
_cell_length_c                   25.974(5)
_cell_measurement_temperature    203(2)
_cell_volume                     6283(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  Stoe-IPDS
_diffrn_measurement_method       'area detector'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46628
_diffrn_reflns_theta_full        25.88
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.876
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       rods
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         2.117
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1498
_refine_ls_number_reflns         22583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0710P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                15661
_reflns_number_total             22583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0396044si20031114_124155_2.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4112486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.90844(2) 1.199466(15) 0.959153(12) 0.02856(8) Uani 1 d . . .
Er2 Er 0.86709(3) 0.971069(16) 0.675767(13) 0.03716(9) Uani 1 d . . .
Er3 Er 0.74106(2) 0.669113(15) 0.462513(12) 0.02789(8) Uani 1 d . . .
Er4 Er 0.77556(2) 0.414247(14) 0.214589(12) 0.02759(8) Uani 1 d . . .
K1 K 0.84449(13) 1.36667(8) 1.05466(7) 0.0405(4) Uani 1 d . . .
K2 K 0.78173(16) 1.04260(10) 0.82709(8) 0.0548(5) Uani 1 d . . .
K3 K 0.77041(15) 0.84656(8) 0.55051(7) 0.0455(4) Uani 1 d . . .
K4 K 0.78177(14) 0.58211(8) 0.31573(6) 0.0410(4) Uani 1 d . . .
O1 O 0.8829(4) 1.1960(2) 0.87161(19) 0.0405(12) Uani 1 d . . .
O2 O 0.8705(5) 1.3081(3) 0.9461(2) 0.0449(13) Uani 1 d . . .
O3 O 0.8278(7) 1.3949(3) 0.9203(3) 0.075(2) Uani 1 d . . .
O4 O 0.7730(4) 1.2258(2) 1.01121(19) 0.0333(10) Uani 1 d . . .
O5 O 0.5816(6) 1.0730(4) 0.9035(3) 0.087(2) Uiso 1 d . . .
O6 O 0.7442(4) 1.1230(3) 0.9265(2) 0.0468(13) Uani 1 d . . .
O7 O 0.9781(4) 1.1381(2) 1.01228(19) 0.0366(11) Uani 1 d . . .
O8 O 0.9500(4) 1.0918(2) 0.9079(2) 0.0373(11) Uani 1 d . . .
O9 O 1.0158(4) 0.9988(2) 0.8767(2) 0.0426(12) Uani 1 d . . .
O10 O 0.9991(4) 1.2805(2) 1.0264(2) 0.0367(11) Uani 1 d . . .
O11 O 1.0976(4) 1.2195(3) 0.9418(2) 0.0415(12) Uani 1 d . . .
O12 O 1.2760(5) 1.2370(4) 0.9468(3) 0.073(2) Uani 1 d . . .
O13 O 0.9795(4) 1.0403(3) 0.7406(2) 0.0468(13) Uani 1 d . . .
O14 O 1.0510(5) 0.9358(3) 0.6742(3) 0.0628(16) Uani 1 d . . .
O15 O 1.2258(6) 0.9276(3) 0.6752(3) 0.0698(18) Uani 1 d . . .
O16 O 0.9077(5) 0.9587(3) 0.5926(2) 0.0583(16) Uani 1 d . . .
O17 O 0.8786(6) 1.0797(3) 0.6502(2) 0.0621(17) Uani 1 d . . .
O18A O 0.8823(15) 1.1615(9) 0.6142(7) 0.094(5) Uiso 0.50 d P . .
O18B O 0.9580(9) 1.1657(5) 0.6231(4) 0.041(2) Uiso 0.50 d P . .
O19 O 0.7414(5) 1.0357(3) 0.7213(2) 0.0557(15) Uani 1 d . . .
O20 O 0.6951(5) 0.9489(3) 0.6285(3) 0.0646(17) Uani 1 d . . .
O21A O 0.6215(9) 1.0949(6) 0.7579(5) 0.087(3) Uiso 0.75 d P A 1
O21B O 0.606(2) 1.1210(15) 0.7267(13) 0.077(8) Uiso 0.25 d P A 2
O22 O 0.8367(5) 0.8584(2) 0.6557(2) 0.0455(13) Uani 1 d . . .
O23 O 0.8383(5) 0.9318(3) 0.7542(2) 0.0474(13) Uani 1 d . . .
O24 O 0.8199(5) 0.8816(3) 0.8173(2) 0.0481(13) Uani 1 d . . .
O25 O 0.6453(4) 0.7230(2) 0.5247(2) 0.0360(11) Uani 1 d . . .
O26 O 0.5752(4) 0.5983(3) 0.4685(2) 0.0536(15) Uani 1 d . . .
O27A O 0.4329(8) 0.5454(5) 0.4921(4) 0.057(3) Uiso 0.60 d P . .
O27B O 0.4018(11) 0.5649(7) 0.4731(6) 0.048(3) Uiso 0.40 d P . .
O28 O 0.7970(4) 0.5708(2) 0.42579(18) 0.0341(10) Uani 1 d . . .
O29 O 0.7925(5) 0.6150(3) 0.5312(2) 0.0449(13) Uani 1 d . . .
O30 O 0.8149(5) 0.5452(3) 0.5802(2) 0.0468(13) Uani 1 d . . .
O31 O 0.8842(3) 0.7416(2) 0.50646(18) 0.0326(10) Uani 1 d . . .
O32 O 0.8794(4) 0.6904(3) 0.4029(2) 0.0398(12) Uani 1 d . . .
O33 O 1.0321(5) 0.6734(4) 0.3681(3) 0.0693(19) Uani 1 d . . .
O34 O 0.6403(4) 0.6559(3) 0.3842(2) 0.0424(12) Uani 1 d . . .
O35 O 0.5774(5) 0.8474(3) 0.4645(3) 0.0738(19) Uani 1 d . . .
O36 O 0.7049(4) 0.7800(3) 0.4438(2) 0.0397(12) Uani 1 d . . .
O37 O 0.8469(4) 0.3235(2) 0.17185(18) 0.0309(10) Uani 1 d . . .
O38 O 0.8256(5) 0.3476(2) 0.2756(2) 0.0450(13) Uani 1 d . . .
O39 O 0.8348(5) 0.2666(3) 0.3156(2) 0.0453(13) Uani 1 d . . .
O40 O 0.9126(4) 0.4838(2) 0.26549(18) 0.0332(10) Uani 1 d . . .
O41 O 0.9140(4) 0.4507(2) 0.16019(19) 0.0353(11) Uani 1 d . . .
O42 O 1.0680(4) 0.4697(3) 0.1275(2) 0.0480(13) Uani 1 d . . .
O43 O 0.6760(4) 0.4484(2) 0.2824(2) 0.0381(11) Uani 1 d . . .
O44 O 0.6122(4) 0.3379(3) 0.2045(2) 0.0468(13) Uani 1 d . . .
O45 O 0.4664(4) 0.2745(3) 0.2111(2) 0.0511(14) Uani 1 d . . .
O46 O 0.7058(4) 0.5120(3) 0.2022(2) 0.0448(13) Uani 1 d . . .
O47 O 0.6906(4) 0.3992(2) 0.12713(19) 0.0377(11) Uani 1 d . . .
O48 O 0.5716(7) 0.3908(4) 0.0576(3) 0.086(2) Uani 1 d . . .
O49 O 0.8039(6) 1.4928(4) 1.0488(3) 0.085(2) Uiso 1 d . . .
O50 O 0.6324(11) 1.2475(7) 0.9049(6) 0.164(5) Uiso 1 d . . .
O51 O 0.5901(6) 0.9420(4) 0.7974(3) 0.0726(18) Uiso 1 d . . .
O52 O 0.7599(8) 0.6831(5) 0.2704(4) 0.117(3) Uiso 1 d . . .
N1 N 0.8546(5) 1.3380(3) 0.9098(3) 0.0438(15) Uani 1 d . . .
N2 N 0.6478(6) 1.1123(3) 0.9368(3) 0.0508(17) Uani 1 d . . .
N3 N 1.0140(5) 1.0481(3) 0.9131(2) 0.0318(13) Uani 1 d . . .
N4 N 1.1893(5) 1.2406(3) 0.9692(3) 0.0410(15) Uani 1 d . . .
N5 N 1.1494(6) 0.9561(4) 0.6943(3) 0.0502(17) Uani 1 d . . .
N6 N 0.9372(9) 1.1044(6) 0.6234(5) 0.096(3) Uiso 1 d . . .
N7 N 0.6479(7) 1.0551(5) 0.7115(4) 0.076(2) Uiso 1 d . . .
N8 N 0.8349(5) 0.8784(3) 0.7704(2) 0.0366(14) Uani 1 d . . .
N9 N 0.4929(6) 0.6005(4) 0.4953(3) 0.063(2) Uani 1 d . . .
N10 N 0.8128(5) 0.5573(3) 0.5359(2) 0.0341(13) Uani 1 d . . .
N11 N 0.9835(5) 0.6952(3) 0.4072(3) 0.0414(15) Uani 1 d . . .
N12 N 0.6056(6) 0.7939(4) 0.4369(3) 0.0535(18) Uani 1 d . . .
N13 N 0.8347(4) 0.2867(3) 0.2743(2) 0.0306(12) Uani 1 d . . .
N14 N 1.0171(5) 0.4660(3) 0.1667(2) 0.0325(13) Uani 1 d . . .
N15 N 0.5310(5) 0.3256(3) 0.2298(2) 0.0338(13) Uani 1 d . . .
N16 N 0.6056(5) 0.4197(4) 0.1062(3) 0.0540(19) Uani 1 d . . .
C1 C 0.8813(5) 1.2374(4) 0.8409(3) 0.0339(15) Uani 1 d . . .
C2 C 0.8701(6) 1.3069(4) 0.8564(3) 0.0381(16) Uani 1 d . . .
C3 C 0.8701(6) 1.3496(4) 0.8200(3) 0.0433(18) Uani 1 d . . .
H3 H 0.8628 1.3954 0.8319 0.052 Uiso 1 calc R . .
C4 C 0.8806(7) 1.3233(5) 0.7682(3) 0.052(2) Uani 1 d . . .
H4 H 0.8816 1.3511 0.7440 0.062 Uiso 1 calc R . .
C5 C 0.8901(6) 1.2545(4) 0.7503(3) 0.0479(19) Uani 1 d . . .
H5 H 0.8973 1.2367 0.7142 0.058 Uiso 1 calc R . .
C6 C 0.8890(6) 1.2130(4) 0.7851(3) 0.0409(17) Uani 1 d . . .
H6 H 0.8934 1.1671 0.7718 0.049 Uiso 1 calc R . .
C7 C 0.6796(5) 1.1995(3) 1.0208(3) 0.0309(14) Uani 1 d . . .
C8 C 0.6108(6) 1.1449(4) 0.9853(3) 0.0409(17) Uani 1 d . . .
C9 C 0.5053(7) 1.1215(4) 0.9966(4) 0.059(2) Uani 1 d . . .
H9 H 0.4613 1.0873 0.9716 0.070 Uiso 1 calc R . .
C10 C 0.4665(8) 1.1488(5) 1.0442(4) 0.065(3) Uani 1 d . . .
H10 H 0.3970 1.1325 1.0526 0.078 Uiso 1 calc R . .
C11 C 0.5321(6) 1.2012(4) 1.0800(3) 0.0445(18) Uani 1 d . . .
H11 H 0.5056 1.2200 1.1125 0.053 Uiso 1 calc R . .
C12 C 0.6326(6) 1.2256(4) 1.0691(3) 0.0357(15) Uani 1 d . . .
H12 H 0.6731 1.2612 1.0943 0.043 Uiso 1 calc R . .
C13 C 1.0559(5) 1.0992(3) 1.0094(3) 0.0323(15) Uani 1 d . . .
C14 C 1.0823(5) 1.0558(3) 0.9621(3) 0.0292(14) Uani 1 d . . .
C15 C 1.1716(6) 1.0152(4) 0.9608(3) 0.0421(18) Uani 1 d . . .
H15 H 1.1885 0.9888 0.9284 0.050 Uiso 1 calc R . .
C16 C 1.2325(6) 1.0150(4) 1.0069(4) 0.050(2) Uani 1 d . . .
H16 H 1.2916 0.9882 1.0067 0.060 Uiso 1 calc R . .
C17 C 1.2066(6) 1.0548(4) 1.0548(3) 0.0428(19) Uani 1 d . . .
H17 H 1.2482 1.0539 1.0866 0.051 Uiso 1 calc R . .
C18 C 1.1216(6) 1.0954(4) 1.0564(3) 0.0381(17) Uani 1 d . . .
H18 H 1.1065 1.1212 1.0893 0.046 Uiso 1 calc R . .
C19 C 1.0992(6) 1.2857(3) 1.0511(3) 0.0331(15) Uani 1 d . . .
C20 C 1.1967(6) 1.2682(4) 1.0250(3) 0.0346(15) Uani 1 d . . .
C21 C 1.3036(7) 1.2797(5) 1.0522(4) 0.056(2) Uani 1 d . . .
H21 H 1.3658 1.2689 1.0337 0.068 Uiso 1 calc R . .
C22 C 1.3168(7) 1.3068(5) 1.1060(4) 0.060(2) Uani 1 d . . .
H22 H 1.3878 1.3149 1.1247 0.072 Uiso 1 calc R . .
C23 C 1.2224(7) 1.3219(4) 1.1320(3) 0.0480(19) Uani 1 d . . .
H23 H 1.2310 1.3397 1.1689 0.058 Uiso 1 calc R . .
C24 C 1.1184(6) 1.3119(3) 1.1061(3) 0.0384(16) Uani 1 d . . .
H24 H 1.0576 1.3229 1.1257 0.046 Uiso 1 calc R . .
C25 C 1.0828(6) 1.0470(4) 0.7620(3) 0.0392(17) Uani 1 d . . .
C26 C 1.1682(6) 1.0095(4) 0.7407(3) 0.0415(17) Uani 1 d . . .
C27 C 1.2774(7) 1.0211(5) 0.7661(4) 0.058(2) Uani 1 d . . .
H27 H 1.3329 0.9956 0.7514 0.070 Uiso 1 calc R . .
C28 C 1.3033(8) 1.0695(5) 0.8124(4) 0.061(2) Uani 1 d . . .
H28 H 1.3766 1.0782 0.8287 0.073 Uiso 1 calc R . .
C29 C 1.2192(7) 1.1057(5) 0.8349(4) 0.056(2) Uani 1 d . . .
H29 H 1.2355 1.1376 0.8672 0.068 Uiso 1 calc R . .
C30 C 1.1133(6) 1.0950(4) 0.8101(3) 0.0443(18) Uani 1 d . . .
H30 H 1.0588 1.1206 0.8258 0.053 Uiso 1 calc R . .
C31 C 1.0196(10) 1.0641(6) 0.5941(5) 0.084(4) Uani 1 d . . .
C32 C 0.9959(10) 0.9940(6) 0.5795(5) 0.079(3) Uani 1 d . . .
C33 C 1.0749(11) 0.9560(7) 0.5434(5) 0.095(4) Uiso 1 d . . .
H33 H 1.0604 0.9093 0.5311 0.114 Uiso 1 calc R . .
C34 C 1.1605(11) 0.9864(7) 0.5296(6) 0.098(4) Uiso 1 d . . .
H34 H 1.2110 0.9618 0.5096 0.118 Uiso 1 calc R . .
C35 C 1.1777(12) 1.0547(8) 0.5439(6) 0.111(4) Uiso 1 d . . .
H35 H 1.2349 1.0747 0.5284 0.134 Uiso 1 calc R . .
C36 C 1.1231(3) 1.09590(17) 0.57717(15) 0.107(4) Uiso 1 d . . .
H36 H 1.1473 1.1417 0.5893 0.128 Uiso 1 calc R . .
C37 C 0.6018(3) 0.97017(17) 0.62669(15) 0.098(4) Uiso 1 d R . .
C38 C 0.5619(3) 1.01924(17) 0.66282(15) 0.091(4) Uiso 1 d R . .
C39 C 0.4774(3) 1.05950(17) 0.65738(15) 0.135(6) Uiso 1 d R . .
H39 H 0.4781 1.1027 0.6790 0.162 Uiso 1 d R . .
C40 C 0.4162(3) 1.03965(17) 0.62916(15) 0.201(10) Uiso 1 d R . .
H40 H 0.3434 1.0508 0.6334 0.242 Uiso 1 calc R . .
C41 C 0.4388(3) 0.99582(17) 0.58403(15) 0.293(17) Uiso 1 d R . .
H41 H 0.3959 0.9948 0.5521 0.352 Uiso 1 calc R . .
C42 C 0.5361(3) 0.94518(17) 0.58245(15) 0.167(8) Uiso 1 d R . .
H42 H 0.5436 0.9068 0.5560 0.200 Uiso 1 calc R . .
C43 C 0.8539(3) 0.81436(17) 0.68187(15) 0.0348(16) Uani 1 d R . .
C44 C 0.8478(3) 0.81833(17) 0.73603(15) 0.0307(14) Uani 1 d R . .
C45 C 0.8622(3) 0.76304(17) 0.75955(15) 0.0368(16) Uani 1 d R . .
H45 H 0.8610 0.7692 0.7965 0.044 Uiso 1 calc R . .
C46 C 0.8779(6) 0.7011(4) 0.7299(3) 0.0400(17) Uani 1 d . . .
H46 H 0.8891 0.6655 0.7461 0.048 Uiso 1 calc R . .
C47 C 0.8766(5) 0.6926(3) 0.6745(3) 0.0385(17) Uani 1 d . . .
H47 H 0.8850 0.6501 0.6535 0.046 Uiso 1 calc R . .
C48 C 0.8636(6) 0.7442(3) 0.6506(3) 0.0382(17) Uani 1 d . . .
H48 H 0.8606 0.7360 0.6134 0.046 Uiso 1 calc R . .
C49 C 0.5593(6) 0.7136(4) 0.5509(3) 0.0400(17) Uani 1 d . . .
C50 C 0.4802(6) 0.6555(4) 0.5378(3) 0.0399(17) Uani 1 d . . .
C51 C 0.3894(6) 0.6490(5) 0.5669(3) 0.049(2) Uani 1 d . . .
H51 H 0.3403 0.6096 0.5578 0.059 Uiso 1 calc R . .
C52 C 0.3718(7) 0.6982(5) 0.6073(4) 0.062(3) Uani 1 d . . .
H52 H 0.3109 0.6935 0.6269 0.074 Uiso 1 calc R . .
C53 C 0.4446(7) 0.7568(6) 0.6202(4) 0.070(3) Uani 1 d . . .
H53 H 0.4307 0.7919 0.6482 0.085 Uiso 1 calc R . .
C54 C 0.5361(7) 0.7643(5) 0.5931(4) 0.056(2) Uani 1 d . . .
H54 H 0.5839 0.8042 0.6030 0.067 Uiso 1 calc R . .
C55 C 0.8284(5) 0.5175(3) 0.4391(3) 0.0289(14) Uani 1 d . . .
C56 C 0.8373(5) 0.5080(3) 0.4915(3) 0.0291(14) Uani 1 d . . .
C57 C 0.8753(5) 0.4493(3) 0.5038(3) 0.0351(15) Uani 1 d . . .
H57 H 0.8801 0.4445 0.5390 0.042 Uiso 1 calc R . .
C58 C 0.9050(6) 0.3996(4) 0.4641(3) 0.0388(16) Uani 1 d . . .
H58 H 0.9313 0.3610 0.4719 0.047 Uiso 1 calc R . .
C59 C 0.8954(5) 0.4074(4) 0.4120(3) 0.0378(16) Uani 1 d . . .
H59 H 0.9148 0.3734 0.3846 0.045 Uiso 1 calc R . .
C60 C 0.8583(5) 0.4639(3) 0.4001(3) 0.0336(15) Uani 1 d . . .
H60 H 0.8525 0.4672 0.3645 0.040 Uiso 1 calc R . .
C61 C 0.9916(5) 0.7502(3) 0.5038(3) 0.0320(15) Uani 1 d . . .
C62 C 1.0446(5) 0.7269(4) 0.4574(3) 0.0373(16) Uani 1 d . . .
C63 C 1.1630(7) 0.7343(5) 0.4581(4) 0.065(3) Uani 1 d . . .
H63 H 1.1971 0.7174 0.4272 0.078 Uiso 1 calc R . .
C64 C 1.2262(7) 0.7659(6) 0.5039(5) 0.080(3) Uani 1 d . . .
H64 H 1.3040 0.7712 0.5047 0.096 Uiso 1 calc R . .
C65 C 1.1756(6) 0.7900(5) 0.5490(4) 0.062(3) Uani 1 d . . .
H65 H 1.2199 0.8120 0.5803 0.075 Uiso 1 calc R . .
C66 C 1.0622(6) 0.7827(4) 0.5496(3) 0.0415(17) Uani 1 d . . .
H66 H 1.0309 0.7999 0.5812 0.050 Uiso 1 calc R . .
C67 C 0.5525(6) 0.6840(4) 0.3729(3) 0.0457(19) Uani 1 d . . .
C68 C 0.5276(7) 0.7501(5) 0.3970(4) 0.054(2) Uani 1 d . . .
C69 C 0.4273(8) 0.7762(6) 0.3849(5) 0.084(3) Uani 1 d . . .
H69 H 0.4124 0.8189 0.4030 0.100 Uiso 1 calc R . .
C70 C 0.3529(9) 0.7374(7) 0.3460(5) 0.100(4) Uani 1 d . . .
H70 H 0.2877 0.7547 0.3357 0.121 Uiso 1 calc R . .
C71 C 0.3712(8) 0.6730(6) 0.3213(5) 0.092(4) Uani 1 d . . .
H71 H 0.3171 0.6474 0.2953 0.111 Uiso 1 calc R . .
C72 C 0.4658(8) 0.6455(6) 0.3338(4) 0.074(3) Uani 1 d . . .
H72 H 0.4747 0.6012 0.3169 0.089 Uiso 1 calc R . .
C73 C 0.8580(5) 0.2632(3) 0.1778(3) 0.0266(13) Uani 1 d . . .
C74 C 0.8494(5) 0.2412(3) 0.2259(3) 0.0281(14) Uani 1 d . . .
C75 C 0.8619(5) 0.1743(3) 0.2289(3) 0.0322(15) Uani 1 d . . .
H75 H 0.8554 0.1619 0.2613 0.039 Uiso 1 calc R . .
C76 C 0.8831(6) 0.1282(4) 0.1859(3) 0.0375(16) Uani 1 d . . .
H76 H 0.8902 0.0838 0.1878 0.045 Uiso 1 calc R . .
C77 C 0.8945(5) 0.1485(4) 0.1375(3) 0.0352(15) Uani 1 d . . .
H77 H 0.9096 0.1172 0.1072 0.042 Uiso 1 calc R . .
C78 C 0.8836(5) 0.2129(3) 0.1345(3) 0.0319(15) Uani 1 d . . .
H78 H 0.8936 0.2247 0.1021 0.038 Uiso 1 calc R . .
C79 C 1.0209(5) 0.4881(3) 0.2647(3) 0.0317(15) Uani 1 d . . .
C80 C 1.0761(5) 0.4789(3) 0.2177(3) 0.0323(15) Uani 1 d . . .
C81 C 1.1937(6) 0.4831(4) 0.2196(3) 0.0425(18) Uani 1 d . . .
H81 H 1.2282 0.4772 0.1879 0.051 Uiso 1 calc R . .
C82 C 1.2565(6) 0.4957(5) 0.2667(4) 0.055(2) Uani 1 d . . .
H82 H 1.3343 0.4973 0.2677 0.066 Uiso 1 calc R . .
C83 C 1.2051(6) 0.5062(5) 0.3141(3) 0.052(2) Uani 1 d . . .
H83 H 1.2488 0.5160 0.3469 0.063 Uiso 1 calc R . .
C84 C 1.0909(6) 0.5023(4) 0.3127(3) 0.0427(18) Uani 1 d . . .
H84 H 1.0583 0.5094 0.3449 0.051 Uiso 1 calc R . .
C85 C 0.5869(5) 0.4281(3) 0.3021(3) 0.0315(15) Uani 1 d . . .
C86 C 0.5144(5) 0.3688(3) 0.2784(3) 0.0325(15) Uani 1 d . . .
C87 C 0.4193(5) 0.3500(4) 0.3037(3) 0.0413(18) Uani 1 d . . .
H87 H 0.3734 0.3104 0.2882 0.050 Uiso 1 calc R . .
C88 C 0.3962(6) 0.3886(5) 0.3488(4) 0.056(2) Uani 1 d . . .
H88 H 0.3344 0.3758 0.3654 0.067 Uiso 1 calc R . .
C89 C 0.4635(6) 0.4489(5) 0.3724(3) 0.053(2) Uani 1 d . . .
H89 H 0.4456 0.4762 0.4042 0.063 Uiso 1 calc R . .
C90 C 0.5546(6) 0.4677(4) 0.3491(3) 0.0405(17) Uani 1 d . . .
H90 H 0.5973 0.5083 0.3651 0.049 Uiso 1 calc R . .
C91 C 0.6063(6) 0.5157(4) 0.1822(3) 0.048(2) Uani 1 d . . .
C92 C 0.5536(6) 0.4718(5) 0.1348(4) 0.055(2) Uani 1 d . . .
C93 C 0.4447(9) 0.4775(7) 0.1081(5) 0.084(4) Uani 1 d . . .
H93 H 0.4168 0.4489 0.0754 0.101 Uiso 1 calc R . .
C94 C 0.3895(11) 0.5243(7) 0.1322(5) 0.087(4) Uani 1 d . . .
H94 H 0.3180 0.5291 0.1179 0.105 Uiso 1 calc R . .
C95 C 0.4372(9) 0.5688(6) 0.1809(5) 0.084(3) Uani 1 d . . .
H95 H 0.3947 0.6021 0.1975 0.100 Uiso 1 calc R . .
C96 C 0.5480(9) 0.5656(5) 0.2063(4) 0.068(3) Uani 1 d . . .
H96 H 0.5774 0.5966 0.2376 0.081 Uiso 1 calc R . .
C97 C 0.8498(13) 1.5533(8) 1.0877(7) 0.120(5) Uiso 1 d . . .
H97A H 0.9302 1.5530 1.0950 0.144 Uiso 1 calc R . .
H97B H 0.8156 1.5558 1.1210 0.144 Uiso 1 calc R . .
C98 C 0.8264(12) 1.6112(8) 1.0658(6) 0.105(4) Uiso 1 d . . .
H98A H 0.7494 1.6218 1.0673 0.126 Uiso 1 calc R . .
H98B H 0.8786 1.6511 1.0805 0.126 Uiso 1 calc R . .
C99 C 0.850(3) 1.574(2) 1.0136(18) 0.36(2) Uiso 1 d . . .
H99A H 0.9196 1.5533 1.0135 0.436 Uiso 1 calc R . .
H99B H 0.8431 1.5990 0.9857 0.436 Uiso 1 calc R . .
C100 C 0.7192(14) 1.5144(9) 1.0158(7) 0.134(6) Uiso 1 d . . .
H10A H 0.6590 1.5352 1.0343 0.161 Uiso 1 calc R . .
H10B H 0.6921 1.4826 0.9823 0.161 Uiso 1 calc R . .
C101 C 0.5626(16) 1.2935(10) 0.9328(8) 0.149(7) Uiso 1 d . . .
H10A H 0.5237 1.2728 0.9577 0.179 Uiso 1 calc R . .
H10B H 0.6086 1.3336 0.9533 0.179 Uiso 1 calc R . .
C102 C 0.4846(19) 1.3116(12) 0.8972(9) 0.175(8) Uiso 1 d . . .
H10C H 0.4908 1.3599 0.8998 0.210 Uiso 1 calc R . .
H10D H 0.4081 1.2955 0.9012 0.210 Uiso 1 calc R . .
C103 C 0.530(3) 1.270(2) 0.8434(18) 0.34(2) Uiso 1 d . . .
H10E H 0.4671 1.2532 0.8165 0.404 Uiso 1 calc R . .
H10F H 0.5800 1.3007 0.8295 0.404 Uiso 1 calc R . .
C104 C 0.5767(19) 1.2264(12) 0.8504(9) 0.166(8) Uiso 1 d . . .
H10G H 0.6316 1.2163 0.8246 0.199 Uiso 1 calc R . .
H10H H 0.5246 1.1863 0.8468 0.199 Uiso 1 calc R . .
C105 C 0.5451(8) 0.9127(5) 0.8371(4) 0.068(3) Uiso 1 d . . .
H10I H 0.5467 0.9460 0.8707 0.082 Uiso 1 calc R . .
H10J H 0.5868 0.8759 0.8431 0.082 Uiso 1 calc R . .
C106 C 0.4257(8) 0.8870(5) 0.8142(4) 0.066(2) Uiso 1 d . . .
H10K H 0.3969 0.8504 0.8294 0.079 Uiso 1 calc R . .
H10L H 0.3768 0.9229 0.8208 0.079 Uiso 1 calc R . .
C107 C 0.4359(8) 0.8631(5) 0.7561(4) 0.063(2) Uiso 1 d . . .
H10M H 0.3728 0.8743 0.7351 0.076 Uiso 1 calc R . .
H10N H 0.4385 0.8146 0.7467 0.076 Uiso 1 calc R . .
C108 C 0.5426(11) 0.8988(7) 0.7466(6) 0.097(4) Uiso 1 d . . .
H10O H 0.5942 0.8665 0.7329 0.116 Uiso 1 calc R . .
H10P H 0.5284 0.9256 0.7205 0.116 Uiso 1 calc R . .
C109 C 0.7534(16) 0.7496(10) 0.2939(8) 0.144(6) Uiso 1 d . . .
H10Q H 0.6753 0.7569 0.2977 0.172 Uiso 1 calc R . .
H10R H 0.7930 0.7602 0.3296 0.172 Uiso 1 calc R . .
C110 C 0.7977(15) 0.7921(9) 0.2654(7) 0.133(6) Uiso 1 d . . .
H11A H 0.8718 0.8127 0.2813 0.159 Uiso 1 calc R . .
H11B H 0.7495 0.8273 0.2628 0.159 Uiso 1 calc R . .
C111 C 0.8033(12) 0.7458(7) 0.2116(6) 0.109(4) Uiso 1 d . . .
H11C H 0.7405 0.7500 0.1869 0.130 Uiso 1 calc R . .
H11D H 0.8724 0.7575 0.1969 0.130 Uiso 1 calc R . .
C112 C 0.7996(11) 0.6779(7) 0.2186(6) 0.100(4) Uiso 1 d . . .
H11E H 0.7484 0.6474 0.1910 0.119 Uiso 1 calc R . .
H11F H 0.8735 0.6620 0.2178 0.119 Uiso 1 calc R . .
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'
K K 0.2009 0.2494 '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
O4 Er1 O7 91.39(17) . .
O4 Er1 O1 120.45(18) . .
O7 Er1 O1 138.57(17) . .
O4 Er1 O10 78.25(17) . .
O7 Er1 O10 78.96(18) . .
O1 Er1 O10 129.72(18) . .
O4 Er1 O11 148.76(18) . .
O7 Er1 O11 84.21(18) . .
O1 Er1 O11 80.44(18) . .
O10 Er1 O11 70.54(17) . .
O4 Er1 O6 70.17(17) . .
O7 Er1 O6 94.78(19) . .
O1 Er1 O6 74.8(2) . .
O10 Er1 O6 147.68(17) . .
O11 Er1 O6 140.94(17) . .
O4 Er1 O2 77.02(17) . .
O7 Er1 O2 148.73(19) . .
O1 Er1 O2 70.02(17) . .
O10 Er1 O2 70.34(18) . .
O11 Er1 O2 90.89(18) . .
O6 Er1 O2 107.9(2) . .
O4 Er1 O8 130.78(17) . .
O7 Er1 O8 69.01(17) . .
O1 Er1 O8 70.01(17) . .
O10 Er1 O8 135.52(17) . .
O11 Er1 O8 76.12(17) . .
O6 Er1 O8 67.29(17) . .
O2 Er1 O8 139.46(16) . .
O4 Er1 K1 46.55(12) . .
O7 Er1 K1 105.54(13) . .
O1 Er1 K1 115.54(13) . .
O10 Er1 K1 41.94(12) . .
O11 Er1 K1 105.03(13) . .
O6 Er1 K1 112.74(13) . .
O2 Er1 K1 46.13(12) . .
O8 Er1 K1 174.40(11) . .
O4 Er1 K2 109.23(13) . .
O7 Er1 K2 98.87(14) . .
O1 Er1 K2 48.32(14) . .
O10 Er1 K2 172.34(12) . .
O11 Er1 K2 102.00(13) . .
O6 Er1 K2 39.40(13) . .
O2 Er1 K2 112.34(13) . .
O8 Er1 K2 38.02(12) . .
K1 Er1 K2 145.01(4) . .
O16 Er2 O13 119.2(2) . .
O16 Er2 O22 85.05(19) . .
O13 Er2 O22 130.10(19) . .
O16 Er2 O20 77.2(2) . .
O13 Er2 O20 147.2(2) . .
O22 Er2 O20 76.1(2) . .
O16 Er2 O19 130.0(2) . .
O13 Er2 O19 78.4(2) . .
O22 Er2 O19 120.5(2) . .
O20 Er2 O19 70.0(2) . .
O16 Er2 O23 153.56(19) . .
O13 Er2 O23 74.6(2) . .
O22 Er2 O23 69.79(18) . .
O20 Er2 O23 103.5(2) . .
O19 Er2 O23 72.5(2) . .
O16 Er2 O14 74.1(2) . .
O13 Er2 O14 70.8(2) . .
O22 Er2 O14 76.4(2) . .
O20 Er2 O14 141.5(2) . .
O19 Er2 O14 148.3(2) . .
O23 Er2 O14 91.6(2) . .
O16 Er2 O17 69.3(2) . .
O13 Er2 O17 75.1(2) . .
O22 Er2 O17 151.74(19) . .
O20 Er2 O17 86.5(2) . .
O19 Er2 O17 72.0(2) . .
O23 Er2 O17 136.96(19) . .
O14 Er2 O17 106.4(2) . .
O16 Er2 K3 46.16(15) . .
O13 Er2 K3 160.93(15) . .
O22 Er2 K3 47.39(13) . .
O20 Er2 K3 50.04(15) . .
O19 Er2 K3 119.95(16) . .
O23 Er2 K3 114.04(13) . .
O14 Er2 K3 91.41(15) . .
O17 Er2 K3 104.45(15) . .
O16 Er2 K2 165.51(15) . .
O13 Er2 K2 55.69(15) . .
O22 Er2 K2 108.60(13) . .
O20 Er2 K2 100.93(16) . .
O19 Er2 K2 38.66(15) . .
O23 Er2 K2 40.93(13) . .
O14 Er2 K2 113.14(16) . .
O17 Er2 K2 96.30(15) . .
K3 Er2 K2 141.87(4) . .
O25 Er3 O28 145.20(17) . .
O25 Er3 O34 107.70(18) . .
O28 Er3 O34 84.18(18) . .
O25 Er3 O31 83.82(17) . .
O28 Er3 O31 111.46(17) . .
O34 Er3 O31 134.54(18) . .
O25 Er3 O29 81.36(18) . .
O28 Er3 O29 71.47(17) . .
O34 Er3 O29 144.22(19) . .
O31 Er3 O29 79.93(18) . .
O25 Er3 O26 70.84(17) . .
O28 Er3 O26 81.45(18) . .
O34 Er3 O26 75.1(2) . .
O31 Er3 O26 146.92(18) . .
O29 Er3 O26 75.6(2) . .
O25 Er3 O32 140.77(17) . .
O28 Er3 O32 73.20(17) . .
O34 Er3 O32 76.45(17) . .
O31 Er3 O32 68.73(16) . .
O29 Er3 O32 118.66(18) . .
O26 Er3 O32 143.45(18) . .
O25 Er3 O36 70.69(17) . .
O28 Er3 O36 142.36(17) . .
O34 Er3 O36 68.91(18) . .
O31 Er3 O36 74.50(16) . .
O29 Er3 O36 143.65(17) . .
O26 Er3 O36 114.45(19) . .
O32 Er3 O36 75.17(17) . .
O25 Er3 K3 45.52(12) . .
O28 Er3 K3 156.05(12) . .
O34 Er3 K3 114.99(14) . .
O31 Er3 K3 44.96(12) . .
O29 Er3 K3 96.26(13) . .
O26 Er3 K3 116.17(13) . .
O32 Er3 K3 96.50(13) . .
O36 Er3 K3 47.49(12) . .
O25 Er3 K4 153.30(13) . .
O28 Er3 K4 47.31(12) . .
O34 Er3 K4 45.66(13) . .
O31 Er3 K4 115.42(12) . .
O29 Er3 K4 118.67(12) . .
O26 Er3 K4 95.91(14) . .
O32 Er3 K4 47.55(13) . .
O36 Er3 K4 95.72(12) . .
K3 Er3 K4 137.92(4) . .
O43 Er4 O37 140.98(17) . .
O43 Er4 O40 84.21(17) . .
O37 Er4 O40 108.66(17) . .
O43 Er4 O46 73.63(18) . .
O37 Er4 O46 142.36(17) . .
O40 Er4 O46 84.35(18) . .
O43 Er4 O47 118.77(17) . .
O37 Er4 O47 77.90(17) . .
O40 Er4 O47 135.77(16) . .
O46 Er4 O47 69.12(18) . .
O43 Er4 O44 71.53(17) . .
O37 Er4 O44 82.66(18) . .
O40 Er4 O44 151.02(17) . .
O46 Er4 O44 103.1(2) . .
O47 Er4 O44 71.86(18) . .
O43 Er4 O38 76.19(18) . .
O37 Er4 O38 70.25(16) . .
O40 Er4 O38 80.45(18) . .
O46 Er4 O38 147.34(17) . .
O47 Er4 O38 138.76(18) . .
O44 Er4 O38 78.6(2) . .
O43 Er4 O41 144.35(17) . .
O37 Er4 O41 72.43(16) . .
O40 Er4 O41 69.27(16) . .
O46 Er4 O41 80.25(17) . .
O47 Er4 O41 71.74(16) . .
O44 Er4 O41 139.27(17) . .
O38 Er4 O41 120.03(17) . .
O43 Er4 K4 47.64(13) . .
O37 Er4 K4 155.23(12) . .
O40 Er4 K4 46.83(12) . .
O46 Er4 K4 51.75(13) . .
O47 Er4 K4 120.86(12) . .
O44 Er4 K4 117.19(13) . .
O38 Er4 K4 97.94(13) . .
O41 Er4 K4 96.97(12) . .
O43 Er4 K1 156.57(13) . 1_544
O37 Er4 K1 52.43(11) . 1_544
O40 Er4 K1 111.24(12) . 1_544
O46 Er4 K1 89.96(13) . 1_544
O47 Er4 K1 38.05(12) . 1_544
O44 Er4 K1 96.90(13) . 1_544
O38 Er4 K1 122.48(12) . 1_544
O41 Er4 K1 42.39(12) . 1_544
K4 Er4 K1 131.98(4) . 1_544
O10 K1 O49 138.6(2) . .
O10 K1 O47 142.46(16) . 1_566
O49 K1 O47 76.3(2) . 1_566
O10 K1 O2 57.87(15) . .
O49 K1 O2 101.0(2) . .
O47 K1 O2 144.25(17) 1_566 .
O10 K1 O4 60.59(14) . .
O49 K1 O4 143.9(2) . .
O47 K1 O4 100.75(15) 1_566 .
O2 K1 O4 60.35(15) . .
O10 K1 O41 109.29(15) . 1_566
O49 K1 O41 74.4(2) . 1_566
O47 K1 O41 59.51(14) 1_566 1_566
O2 K1 O41 155.10(16) . 1_566
O4 K1 O41 135.66(14) . 1_566
O10 K1 O37 88.83(14) . 1_566
O49 K1 O37 119.7(2) . 1_566
O47 K1 O37 55.33(13) 1_566 1_566
O2 K1 O37 139.28(13) . 1_566
O4 K1 O37 83.93(13) . 1_566
O41 K1 O37 51.85(12) 1_566 1_566
O10 K1 O48 147.74(18) . 1_566
O49 K1 O48 67.1(2) . 1_566
O47 K1 O48 40.09(16) 1_566 1_566
O2 K1 O48 105.40(18) . 1_566
O4 K1 O48 87.28(17) . 1_566
O41 K1 O48 95.40(16) 1_566 1_566
O37 K1 O48 90.61(15) 1_566 1_566
O10 K1 N16 156.76(17) . 1_566
O49 K1 N16 64.6(2) . 1_566
O47 K1 N16 20.23(14) 1_566 1_566
O2 K1 N16 127.00(18) . 1_566
O4 K1 N16 100.44(16) . 1_566
O41 K1 N16 73.89(16) 1_566 1_566
O37 K1 N16 75.05(14) 1_566 1_566
O48 K1 N16 21.73(16) 1_566 1_566
O10 K1 Er1 33.93(10) . .
O49 K1 Er1 138.49(19) . .
O47 K1 Er1 134.46(12) 1_566 .
O2 K1 Er1 37.52(10) . .
O4 K1 Er1 33.90(9) . .
O41 K1 Er1 140.80(11) 1_566 .
O37 K1 Er1 101.78(9) 1_566 .
O48 K1 Er1 115.44(14) 1_566 .
N16 K1 Er1 132.81(14) 1_566 .
O10 K1 Er4 118.43(12) . 1_566
O49 K1 Er4 88.47(18) . 1_566
O47 K1 Er4 31.80(10) 1_566 1_566
O2 K1 Er4 168.39(12) . 1_566
O4 K1 Er4 108.05(11) . 1_566
O41 K1 Er4 34.51(9) 1_566 1_566
O37 K1 Er4 31.77(8) 1_566 1_566
O48 K1 Er4 71.90(13) 1_566 1_566
N16 K1 Er4 51.38(12) 1_566 1_566
Er1 K1 Er4 132.77(5) . 1_566
O19 K2 O8 138.54(18) . .
O19 K2 O23 60.80(16) . .
O8 K2 O23 111.82(17) . .
O19 K2 O6 140.39(18) . .
O8 K2 O6 57.27(15) . .
O23 K2 O6 158.39(18) . .
O19 K2 O51 78.2(2) . .
O8 K2 O51 141.10(19) . .
O23 K2 O51 70.53(19) . .
O6 K2 O51 105.59(19) . .
O19 K2 O21A 43.4(3) . .
O8 K2 O21A 138.6(3) . .
O23 K2 O21A 100.2(3) . .
O6 K2 O21A 98.8(3) . .
O51 K2 O21A 73.6(3) . .
O19 K2 O1 101.83(17) . .
O8 K2 O1 52.85(13) . .
O23 K2 O1 136.12(16) . .
O6 K2 O1 55.43(15) . .
O51 K2 O1 149.95(18) . .
O21A K2 O1 85.9(2) . .
O19 K2 O5 119.3(2) . .
O8 K2 O5 94.59(19) . .
O23 K2 O5 135.7(2) . .
O6 K2 O5 40.03(18) . .
O51 K2 O5 66.8(2) . .
O21A K2 O5 78.9(3) . .
O1 K2 O5 88.18(18) . .
O19 K2 O9 121.31(16) . .
O8 K2 O9 40.28(13) . .
O23 K2 O9 72.46(15) . .
O6 K2 O9 92.21(15) . .
O51 K2 O9 118.26(17) . .
O21A K2 O9 161.1(2) . .
O1 K2 O9 87.79(13) . .
O5 K2 O9 118.80(18) . .
O19 K2 O24 97.28(16) . .
O8 K2 O24 95.25(15) . .
O23 K2 O24 39.56(14) . .
O6 K2 O24 119.40(16) . .
O51 K2 O24 60.96(17) . .
O21A K2 O24 126.0(3) . .
O1 K2 O24 146.62(15) . .
O5 K2 O24 105.97(18) . .
O9 K2 O24 58.85(14) . .
O19 K2 N7 20.50(19) . .
O8 K2 N7 148.7(2) . .
O23 K2 N7 76.8(2) . .
O6 K2 N7 122.7(2) . .
O51 K2 N7 70.1(2) . .
O21A K2 N7 23.9(3) . .
O1 K2 N7 99.33(19) . .
O5 K2 N7 99.0(2) . .
O9 K2 N7 141.8(2) . .
O24 K2 N7 107.8(2) . .
O19 K2 O13 54.79(16) . .
O8 K2 O13 87.30(15) . .
O23 K2 O13 52.72(14) . .
O6 K2 O13 136.49(15) . .
O51 K2 O13 117.90(18) . .
O21A K2 O13 92.2(2) . .
O1 K2 O13 83.86(14) . .
O5 K2 O13 168.42(18) . .
O9 K2 O13 69.39(13) . .
O24 K2 O13 85.19(13) . .
N7 K2 O13 74.13(19) . .
O16 K3 O22 67.62(16) . .
O16 K3 O31 112.02(18) . .
O22 K3 O31 99.58(16) . .
O16 K3 O25 168.66(18) . .
O22 K3 O25 101.52(16) . .
O31 K3 O25 65.37(13) . .
O16 K3 O36 131.01(17) . .
O22 K3 O36 156.78(16) . .
O31 K3 O36 62.44(14) . .
O25 K3 O36 58.66(15) . .
O16 K3 O20 61.0(2) . .
O22 K3 O20 60.35(18) . .
O31 K3 O20 159.88(17) . .
O25 K3 O20 117.33(18) . .
O36 K3 O20 137.17(17) . .
O16 K3 O35 120.16(19) . .
O22 K3 O35 147.6(2) . .
O31 K3 O35 104.84(17) . .
O25 K3 O35 70.67(17) . .
O36 K3 O35 42.78(16) . .
O20 K3 O35 94.41(19) . .
O16 K3 N12 133.41(18) . .
O22 K3 N12 156.43(19) . .
O31 K3 N12 82.75(16) . .
O25 K3 N12 57.90(17) . .
O36 K3 N12 21.71(15) . .
O20 K3 N12 116.11(18) . .
O35 K3 N12 22.20(16) . .
O16 K3 Er2 36.36(12) . .
O22 K3 Er2 37.37(11) . .
O31 K3 Er2 124.43(11) . .
O25 K3 Er2 134.93(12) . .
O36 K3 Er2 165.51(12) . .
O20 K3 Er2 38.26(13) . .
O35 K3 Er2 129.99(14) . .
N12 K3 Er2 152.10(13) . .
O16 K3 Er3 146.26(15) . .
O22 K3 Er3 115.94(12) . .
O31 K3 Er3 35.37(9) . .
O25 K3 Er3 34.69(10) . .
O36 K3 Er3 40.92(10) . .
O20 K3 Er3 151.99(16) . .
O35 K3 Er3 76.08(13) . .
N12 K3 Er3 54.77(12) . .
Er2 K3 Er3 152.16(5) . .
O52 K4 O40 115.8(3) . .
O52 K4 O34 79.9(3) . .
O40 K4 O34 164.27(15) . .
O52 K4 O43 128.4(3) . .
O40 K4 O43 63.45(13) . .
O34 K4 O43 106.50(15) . .
O52 K4 O32 80.9(3) . .
O40 K4 O32 120.62(15) . .
O34 K4 O32 60.72(14) . .
O43 K4 O32 147.60(15) . .
O52 K4 O28 133.3(3) . .
O40 K4 O28 103.99(14) . .
O34 K4 O28 62.60(14) . .
O43 K4 O28 90.22(15) . .
O32 K4 O28 57.38(14) . .
O52 K4 O46 77.8(3) . .
O40 K4 O46 63.12(14) . .
O34 K4 O46 122.66(15) . .
O43 K4 O46 55.32(15) . .
O32 K4 O46 157.07(15) . .
O28 K4 O46 145.55(15) . .
O52 K4 Er4 112.7(3) . .
O40 K4 Er4 35.16(9) . .
O34 K4 Er4 139.82(12) . .
O43 K4 Er4 35.15(10) . .
O32 K4 Er4 155.09(11) . .
O28 K4 Er4 113.86(11) . .
O46 K4 Er4 37.30(10) . .
O52 K4 Er3 99.8(3) . .
O40 K4 Er3 135.95(11) . .
O34 K4 Er3 34.26(10) . .
O43 K4 Er3 113.63(11) . .
O32 K4 Er3 38.50(9) . .
O28 K4 Er3 34.13(9) . .
O46 K4 Er3 155.19(11) . .
Er4 K4 Er3 145.36(5) . .
C1 O1 Er1 138.4(5) . .
C1 O1 K2 120.3(4) . .
Er1 O1 K2 100.11(17) . .
N1 O2 Er1 140.7(5) . .
N1 O2 K1 122.7(4) . .
Er1 O2 K1 96.35(16) . .
C7 O4 Er1 139.1(4) . .
C7 O4 K1 120.9(4) . .
Er1 O4 K1 99.55(16) . .
N2 O5 K2 89.3(5) . .
N2 O6 Er1 140.2(4) . .
N2 O6 K2 111.4(4) . .
Er1 O6 K2 107.91(19) . .
C13 O7 Er1 134.0(4) . .
N3 O8 Er1 137.6(4) . .
N3 O8 K2 111.7(4) . .
Er1 O8 K2 109.17(17) . .
N3 O9 K2 85.7(4) . .
C19 O10 Er1 131.0(4) . .
C19 O10 K1 124.7(4) . .
Er1 O10 K1 104.13(17) . .
N4 O11 Er1 136.2(4) . .
C25 O13 Er2 139.4(5) . .
C25 O13 K2 115.4(4) . .
Er2 O13 K2 91.50(17) . .
N5 O14 Er2 140.3(5) . .
C32 O16 Er2 122.0(6) . .
C32 O16 K3 138.8(6) . .
Er2 O16 K3 97.48(19) . .
N6 O17 Er2 133.6(7) . .
O18B O18A N6 59.6(12) . .
O18A O18B N6 81.7(14) . .
N7 O19 Er2 138.0(6) . .
N7 O19 K2 110.3(5) . .
Er2 O19 K2 109.1(2) . .
C37 O20 Er2 141.8(5) . .
C37 O20 K3 126.1(4) . .
Er2 O20 K3 91.70(19) . .
N7 O21A K2 94.5(6) . .
C43 O22 Er2 133.2(4) . .
C43 O22 K3 131.2(4) . .
Er2 O22 K3 95.24(17) . .
N8 O23 Er2 140.4(4) . .
N8 O23 K2 114.5(4) . .
Er2 O23 K2 104.92(18) . .
N8 O24 K2 87.2(4) . .
C49 O25 Er3 141.1(5) . .
C49 O25 K3 119.0(4) . .
Er3 O25 K3 99.80(16) . .
N9 O26 Er3 138.5(5) . .
O27B O27A N9 72.8(14) . .
O27A O27B N9 71.2(14) . .
C55 O28 Er3 140.0(4) . .
C55 O28 K4 121.4(4) . .
Er3 O28 K4 98.56(16) . .
N10 O29 Er3 138.4(4) . .
C61 O31 Er3 136.6(4) . .
C61 O31 K3 120.7(4) . .
Er3 O31 K3 99.66(16) . .
N11 O32 Er3 133.0(4) . .
N11 O32 K4 112.5(4) . .
Er3 O32 K4 93.95(15) . .
C67 O34 Er3 128.9(5) . .
C67 O34 K4 130.0(5) . .
Er3 O34 K4 100.08(17) . .
N12 O35 K3 89.2(5) . .
N12 O36 Er3 119.8(4) . .
N12 O36 K3 103.0(4) . .
Er3 O36 K3 91.60(16) . .
C73 O37 Er4 137.4(4) . .
C73 O37 K1 123.9(4) . 1_544
Er4 O37 K1 95.80(14) . 1_544
N13 O38 Er4 137.8(4) . .
C79 O40 Er4 132.2(4) . .
C79 O40 K4 128.1(4) . .
Er4 O40 K4 98.01(16) . .
N14 O41 Er4 134.7(4) . .
N14 O41 K1 111.4(4) . 1_544
Er4 O41 K1 103.10(16) . 1_544
C85 O43 Er4 139.3(4) . .
C85 O43 K4 122.7(4) . .
Er4 O43 K4 97.21(16) . .
N15 O44 Er4 139.9(4) . .
C91 O46 Er4 125.1(5) . .
C91 O46 K4 120.3(5) . .
Er4 O46 K4 90.95(16) . .
N16 O47 Er4 135.0(5) . .
N16 O47 K1 111.3(4) . 1_544
Er4 O47 K1 110.15(17) . 1_544
N16 O48 K1 81.3(5) . 1_544
C100 O49 C97 104.9(11) . .
C100 O49 K1 129.4(9) . .
C97 O49 K1 124.5(8) . .
C101 O50 C104 104.4(15) . .
C105 O51 C108 105.5(8) . .
C105 O51 K2 119.4(6) . .
C108 O51 K2 132.8(6) . .
C109 O52 C112 109.3(12) . .
C109 O52 K4 128.9(11) . .
C112 O52 K4 117.5(8) . .
O3 N1 O2 119.7(7) . .
O3 N1 C2 119.8(6) . .
O2 N1 C2 120.4(6) . .
O6 N2 O5 119.1(7) . .
O6 N2 C8 121.6(6) . .
O5 N2 C8 119.2(7) . .
O9 N3 O8 119.7(6) . .
O9 N3 C14 120.6(5) . .
O8 N3 C14 119.6(6) . .
O9 N3 K2 73.5(4) . .
O8 N3 K2 48.4(3) . .
C14 N3 K2 159.7(4) . .
O12 N4 O11 118.7(7) . .
O12 N4 C20 118.9(6) . .
O11 N4 C20 122.4(6) . .
O15 N5 O14 119.2(8) . .
O15 N5 C26 121.3(7) . .
O14 N5 C26 119.4(7) . .
O17 N6 O18B 129.1(12) . .
O17 N6 O18A 104.7(11) . .
O18B N6 O18A 38.7(8) . .
O17 N6 C31 119.4(10) . .
O18B N6 C31 110.0(10) . .
O18A N6 C31 132.3(12) . .
O19 N7 O21A 107.1(9) . .
O19 N7 O21B 131.7(14) . .
O21A N7 O21B 44.5(12) . .
O19 N7 C38 124.2(8) . .
O21A N7 C38 125.2(8) . .
O21B N7 C38 101.1(13) . .
O19 N7 K2 49.2(4) . .
O21A N7 K2 61.6(6) . .
O21B N7 K2 101.8(13) . .
C38 N7 K2 145.9(5) . .
O24 N8 O23 118.2(6) . .
O24 N8 C44 121.6(5) . .
O23 N8 C44 120.2(5) . .
O26 N9 O27A 117.2(8) . .
O26 N9 O27B 117.4(9) . .
O27A N9 O27B 36.1(6) . .
O26 N9 C50 122.8(6) . .
O27A N9 C50 117.9(7) . .
O27B N9 C50 115.4(9) . .
O30 N10 O29 118.6(6) . .
O30 N10 C56 120.2(6) . .
O29 N10 C56 121.2(5) . .
O33 N11 O32 119.4(7) . .
O33 N11 C62 120.9(6) . .
O32 N11 C62 119.7(6) . .
O35 N12 O36 118.9(7) . .
O35 N12 C68 120.8(7) . .
O36 N12 C68 120.3(7) . .
O35 N12 K3 68.6(4) . .
O36 N12 K3 55.3(4) . .
C68 N12 K3 158.2(5) . .
O39 N13 O38 119.9(6) . .
O39 N13 C74 119.4(5) . .
O38 N13 C74 120.7(5) . .
O42 N14 O41 119.1(6) . .
O42 N14 C80 119.8(6) . .
O41 N14 C80 121.1(5) . .
O45 N15 O44 118.5(6) . .
O45 N15 C86 120.6(6) . .
O44 N15 C86 120.9(5) . .
O47 N16 O48 117.3(8) . .
O47 N16 C92 120.8(7) . .
O48 N16 C92 121.9(7) . .
O47 N16 K1 48.5(4) . 1_544
O48 N16 K1 77.0(5) . 1_544
C92 N16 K1 147.6(5) . 1_544
O1 C1 C2 126.4(6) . .
O1 C1 C6 119.3(7) . .
C2 C1 C6 114.3(6) . .
C1 C2 N1 121.3(6) . .
C1 C2 C3 123.0(7) . .
N1 C2 C3 115.6(6) . .
C4 C3 C2 119.2(7) . .
C3 C4 C5 120.3(7) . .
C6 C5 C4 120.7(8) . .
C5 C6 C1 122.3(7) . .
O4 C7 C12 120.5(6) . .
O4 C7 C8 125.5(6) . .
C12 C7 C8 113.9(6) . .
C9 C8 N2 116.9(7) . .
C9 C8 C7 122.7(7) . .
N2 C8 C7 120.4(6) . .
C10 C9 C8 119.9(8) . .
C9 C10 C11 118.9(8) . .
C12 C11 C10 121.9(7) . .
C11 C12 C7 122.6(7) . .
O7 C13 C14 125.4(6) . .
O7 C13 C18 120.1(7) . .
C14 C13 C18 114.5(6) . .
C15 C14 C13 123.1(7) . .
C15 C14 N3 116.3(6) . .
C13 C14 N3 120.5(6) . .
C16 C15 C14 119.2(8) . .
C15 C16 C17 119.7(7) . .
C18 C17 C16 121.6(7) . .
C17 C18 C13 121.8(7) . .
O10 C19 C24 120.8(6) . .
O10 C19 C20 124.2(7) . .
C24 C19 C20 115.0(7) . .
C21 C20 N4 116.6(7) . .
C21 C20 C19 122.4(7) . .
N4 C20 C19 121.0(6) . .
C22 C21 C20 119.6(8) . .
C21 C22 C23 118.5(8) . .
C24 C23 C22 122.6(8) . .
C23 C24 C19 121.9(7) . .
O13 C25 C30 118.6(7) . .
O13 C25 C26 125.3(7) . .
C30 C25 C26 116.1(7) . .
C27 C26 C25 121.2(8) . .
C27 C26 N5 115.8(8) . .
C25 C26 N5 123.0(7) . .
C28 C27 C26 120.4(9) . .
C27 C28 C29 119.2(8) . .
C30 C29 C28 120.5(9) . .
C29 C30 C25 122.6(8) . .
C32 C31 N6 118.2(10) . .
C32 C31 C36 119.2(11) . .
N6 C31 C36 122.5(9) . .
O16 C32 C31 125.7(11) . .
O16 C32 C33 118.2(10) . .
C31 C32 C33 116.1(10) . .
C34 C33 C32 121.4(13) . .
C33 C34 C35 119.8(15) . .
C36 C35 C34 127.5(14) . .
C35 C36 C31 115.2(9) . .
O20 C37 C42 115.7(3) . .
O20 C37 C38 128.4(3) . .
C42 C37 C38 115.7 . .
C37 C38 C39 131.2 . .
C37 C38 N7 114.8(4) . .
C39 C38 N7 109.9(4) . .
C37 C38 C40 107.4 . .
C39 C38 C40 26.2 . .
N7 C38 C40 136.0(4) . .
C40 C39 C38 115.7 . .
C39 C40 C41 119.5 . .
C39 C40 C38 38.1 . .
C41 C40 C38 86.1 . .
C40 C41 C42 123.9 . .
C37 C42 C41 104.6 . .
O22 C43 C44 128.9(3) . .
O22 C43 C48 117.3(5) . .
C44 C43 C48 113.0(3) . .
N8 C44 C43 120.9(3) . .
N8 C44 C45 116.3(3) . .
C43 C44 C45 122.7 . .
C46 C45 C44 121.9(3) . .
C45 C46 C47 118.1(6) . .
C48 C47 C46 121.6(7) . .
C47 C48 C43 122.2(6) . .
O25 C49 C54 119.7(7) . .
O25 C49 C50 124.9(7) . .
C54 C49 C50 115.3(7) . .
C51 C50 N9 116.7(7) . .
C51 C50 C49 122.0(7) . .
N9 C50 C49 121.2(6) . .
C52 C51 C50 120.5(8) . .
C51 C52 C53 119.5(8) . .
C54 C53 C52 121.6(9) . .
C53 C54 C49 121.1(8) . .
O28 C55 C60 120.1(6) . .
O28 C55 C56 124.8(6) . .
C60 C55 C56 115.1(6) . .
C55 C56 N10 122.6(6) . .
C55 C56 C57 122.1(6) . .
N10 C56 C57 115.3(6) . .
C58 C57 C56 119.9(7) . .
C57 C58 C59 119.0(7) . .
C60 C59 C58 121.2(7) . .
C59 C60 C55 122.8(7) . .
O31 C61 C66 119.8(6) . .
O31 C61 C62 124.1(6) . .
C66 C61 C62 116.1(6) . .
C61 C62 C63 121.2(7) . .
C61 C62 N11 122.5(6) . .
C63 C62 N11 116.2(7) . .
C64 C63 C62 119.5(9) . .
C63 C64 C65 119.8(8) . .
C66 C65 C64 121.9(8) . .
C65 C66 C61 121.5(8) . .
O34 C67 C68 126.8(7) . .
O34 C67 C72 118.9(8) . .
C68 C67 C72 114.2(7) . .
C69 C68 C67 123.7(8) . .
C69 C68 N12 115.8(8) . .
C67 C68 N12 120.4(7) . .
C70 C69 C68 117.8(11) . .
C69 C70 C71 121.4(10) . .
C72 C71 C70 122.0(9) . .
C71 C72 C67 120.7(10) . .
O37 C73 C78 120.2(6) . .
O37 C73 C74 125.8(6) . .
C78 C73 C74 114.0(6) . .
C75 C74 N13 116.3(6) . .
C75 C74 C73 122.2(6) . .
N13 C74 C73 121.3(6) . .
C76 C75 C74 121.0(6) . .
C75 C76 C77 118.4(6) . .
C78 C77 C76 120.8(7) . .
C77 C78 C73 123.5(6) . .
O40 C79 C84 120.2(6) . .
O40 C79 C80 124.3(6) . .
C84 C79 C80 115.5(6) . .
N14 C80 C81 116.5(6) . .
N14 C80 C79 122.0(6) . .
C81 C80 C79 121.5(6) . .
C82 C81 C80 120.4(7) . .
C81 C82 C83 119.8(7) . .
C84 C83 C82 120.2(7) . .
C83 C84 C79 122.6(7) . .
O43 C85 C90 119.3(6) . .
O43 C85 C86 125.0(6) . .
C90 C85 C86 115.6(6) . .
N15 C86 C85 123.0(6) . .
N15 C86 C87 116.2(6) . .
C85 C86 C87 120.8(6) . .
C88 C87 C86 120.1(7) . .
C87 C88 C89 120.8(7) . .
C90 C89 C88 120.2(8) . .
C89 C90 C85 122.4(7) . .
O46 C91 C96 119.1(9) . .
O46 C91 C92 124.1(7) . .
C96 C91 C92 116.8(8) . .
N16 C92 C91 122.1(7) . .
N16 C92 C93 111.7(9) . .
C91 C92 C93 126.1(9) . .
C94 C93 C92 116.0(13) . .
C93 C94 C95 120.1(12) . .
C94 C95 C96 124.0(11) . .
C91 C96 C95 116.7(11) . .
O49 C97 C98 108.1(12) . .
C99 C98 C97 90(2) . .
C98 C99 C100 86(2) . .
O49 C100 C99 76.8(15) . .
C102 C101 O50 110.8(18) . .
C101 C102 C103 96(2) . .
C104 C103 C102 112(4) . .
C103 C104 O50 106(3) . .
O51 C105 C106 104.1(8) . .
C107 C106 C105 103.2(8) . .
C106 C107 C108 105.2(9) . .
O51 C108 C107 107.4(10) . .
C110 C109 O52 112.7(17) . .
C109 C110 C111 102.5(15) . .
C112 C111 C110 107.9(13) . .
O52 C112 C111 103.5(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O4 2.231(4) .
Er1 O7 2.237(5) .
Er1 O1 2.256(5) .
Er1 O10 2.270(5) .
Er1 O11 2.391(5) .
Er1 O6 2.408(5) .
Er1 O2 2.417(5) .
Er1 O8 2.434(5) .
Er1 K1 3.944(2) .
Er1 K2 4.242(3) .
Er2 O16 2.216(6) .
Er2 O13 2.233(5) .
Er2 O22 2.258(5) .
Er2 O20 2.296(6) .
Er2 O19 2.325(6) .
Er2 O23 2.393(5) .
Er2 O14 2.403(7) .
Er2 O17 2.472(5) .
Er2 K3 3.706(2) .
Er2 K2 4.119(2) .
Er3 O25 2.211(5) .
Er3 O28 2.224(5) .
Er3 O34 2.241(5) .
Er3 O31 2.249(5) .
Er3 O29 2.378(5) .
Er3 O26 2.422(5) .
Er3 O32 2.446(4) .
Er3 O36 2.509(5) .
Er3 K3 3.829(2) .
Er3 K4 3.920(2) .
Er4 O43 2.229(5) .
Er4 O37 2.229(4) .
Er4 O40 2.233(5) .
Er4 O46 2.328(5) .
Er4 O47 2.365(5) .
Er4 O44 2.386(5) .
Er4 O38 2.396(5) .
Er4 O41 2.451(4) .
Er4 K4 3.840(2) .
Er4 K1 4.213(2) 1_544
K1 O10 2.718(5) .
K1 O49 2.724(8) .
K1 O47 2.766(5) 1_566
K1 O2 2.861(5) .
K1 O4 2.903(5) .
K1 O41 2.916(5) 1_566
K1 O37 3.357(5) 1_566
K1 O48 3.392(9) 1_566
K1 N16 3.441(8) 1_566
K1 Er4 4.213(2) 1_566
K2 O19 2.723(6) .
K2 O8 2.766(5) .
K2 O23 2.793(6) .
K2 O6 2.830(6) .
K2 O51 2.917(7) .
K2 O21A 2.977(11) .
K2 O1 3.219(6) .
K2 O5 3.263(8) .
K2 O9 3.306(6) .
K2 O24 3.348(6) .
K2 N7 3.375(10) .
K2 O13 3.404(6) .
K3 O16 2.696(6) .
K3 O22 2.739(5) .
K3 O31 2.745(5) .
K3 O25 2.772(5) .
K3 O36 2.824(6) .
K3 O20 2.841(6) .
K3 O35 3.114(7) .
K3 N12 3.346(8) .
K4 O52 2.634(10) .
K4 O40 2.828(5) .
K4 O34 2.847(5) .
K4 O43 2.860(5) .
K4 O32 2.899(6) .
K4 O28 2.913(5) .
K4 O46 3.016(6) .
O1 C1 1.293(8) .
O2 N1 1.250(7) .
O3 N1 1.220(8) .
O4 C7 1.281(8) .
O5 N2 1.233(10) .
O6 N2 1.232(8) .
O7 C13 1.285(8) .
O8 N3 1.261(7) .
O9 N3 1.226(7) .
O10 C19 1.314(8) .
O11 N4 1.263(8) .
O12 N4 1.240(8) .
O13 C25 1.314(9) .
O14 N5 1.264(9) .
O15 N5 1.218(9) .
O16 C32 1.353(11) .
O17 N6 1.193(11) .
O18A O18B 0.922(17) .
O18A N6 1.458(19) .
O18B N6 1.271(14) .
O19 N7 1.261(10) .
O20 C37 1.249(6) .
O21A N7 1.374(14) .
O21B N7 1.47(3) .
O22 C43 1.272(6) .
O23 N8 1.264(7) .
O24 N8 1.233(7) .
O25 C49 1.312(8) .
O26 N9 1.258(8) .
O27A O27B 0.796(14) .
O27A N9 1.280(12) .
O27B N9 1.291(15) .
O28 C55 1.302(8) .
O29 N10 1.266(7) .
O30 N10 1.231(7) .
O31 C61 1.309(7) .
O32 N11 1.254(7) .
O33 N11 1.228(8) .
O34 C67 1.300(9) .
O35 N12 1.264(9) .
O36 N12 1.270(8) .
O37 C73 1.304(7) .
O37 K1 3.357(5) 1_544
O38 N13 1.264(7) .
O39 N13 1.235(7) .
O40 C79 1.312(8) .
O41 N14 1.253(7) .
O41 K1 2.916(5) 1_544
O42 N14 1.242(7) .
O43 C85 1.306(8) .
O44 N15 1.263(7) .
O45 N15 1.239(7) .
O46 C91 1.293(9) .
O47 N16 1.277(8) .
O47 K1 2.766(5) 1_544
O48 N16 1.289(10) .
O48 K1 3.392(9) 1_544
O49 C100 1.450(17) .
O49 C97 1.457(17) .
O50 C101 1.44(2) .
O50 C104 1.48(2) .
O51 C105 1.427(11) .
O51 C108 1.463(15) .
O52 C109 1.383(19) .
O52 C112 1.448(16) .
N1 C2 1.424(10) .
N2 C8 1.414(10) .
N3 C14 1.434(9) .
N4 C20 1.426(9) .
N5 C26 1.427(11) .
N6 C31 1.497(16) .
N7 C38 1.577(10) .
N8 C44 1.384(7) .
N9 C50 1.423(10) .
N10 C56 1.423(9) .
N11 C62 1.438(10) .
N12 C68 1.439(11) .
N13 C74 1.422(9) .
N14 C80 1.417(9) .
N15 C86 1.411(9) .
N16 C92 1.391(12) .
N16 K1 3.441(8) 1_544
C1 C2 1.420(10) .
C1 C6 1.437(10) .
C2 C3 1.432(10) .
C3 C4 1.352(12) .
C4 C5 1.409(12) .
C5 C6 1.377(10) .
C7 C12 1.431(9) .
C7 C8 1.441(10) .
C8 C9 1.404(11) .
C9 C10 1.373(12) .
C10 C11 1.402(12) .
C11 C12 1.354(10) .
C13 C14 1.425(10) .
C13 C18 1.427(10) .
C14 C15 1.421(9) .
C15 C16 1.361(11) .
C16 C17 1.401(12) .
C17 C18 1.378(10) .
C19 C24 1.405(10) .
C19 C20 1.438(9) .
C20 C21 1.404(11) .
C21 C22 1.375(13) .
C22 C23 1.396(12) .
C23 C24 1.361(11) .
C25 C30 1.412(11) .
C25 C26 1.416(11) .
C26 C27 1.412(11) .
C27 C28 1.376(13) .
C28 C29 1.401(13) .
C29 C30 1.370(12) .
C31 C32 1.409(16) .
C31 C36 1.509(11) .
C32 C33 1.530(17) .
C33 C34 1.285(16) .
C34 C35 1.369(18) .
C35 C36 1.326(16) .
C37 C42 1.3226 .
C37 C38 1.3656 .
C38 C39 1.3898 .
C38 C40 2.0294 .
C39 C40 0.9942 .
C40 C41 1.3717 .
C41 C42 1.6365 .
C43 C44 1.3986 .
C43 C48 1.511(8) .
C44 C45 1.4266 .
C45 C46 1.372(8) .
C46 C47 1.409(11) .
C47 C48 1.363(10) .
C49 C54 1.399(11) .
C49 C50 1.430(10) .
C50 C51 1.396(10) .
C51 C52 1.330(12) .
C52 C53 1.396(14) .
C53 C54 1.377(11) .
C55 C60 1.414(9) .
C55 C56 1.415(9) .
C56 C57 1.424(9) .
C57 C58 1.373(10) .
C58 C59 1.395(10) .
C59 C60 1.374(10) .
C61 C66 1.410(10) .
C61 C62 1.417(10) .
C62 C63 1.430(10) .
C63 C64 1.364(14) .
C64 C65 1.376(14) .
C65 C66 1.373(10) .
C67 C68 1.434(12) .
C67 C72 1.450(12) .
C68 C69 1.414(12) .
C69 C70 1.361(16) .
C70 C71 1.382(17) .
C71 C72 1.371(13) .
C73 C78 1.421(9) .
C73 C74 1.429(9) .
C74 C75 1.420(9) .
C75 C76 1.353(10) .
C76 C77 1.424(10) .
C77 C78 1.365(9) .
C79 C84 1.411(10) .
C79 C80 1.420(9) .
C80 C81 1.418(10) .
C81 C82 1.351(11) .
C82 C83 1.403(12) .
C83 C84 1.379(10) .
C85 C90 1.412(10) .
C85 C86 1.433(9) .
C86 C87 1.438(9) .
C87 C88 1.324(11) .
C88 C89 1.416(12) .
C89 C90 1.368(10) .
C91 C96 1.361(11) .
C91 C92 1.423(13) .
C92 C93 1.472(14) .
C93 C94 1.293(17) .
C94 C95 1.433(17) .
C95 C96 1.465(15) .
C97 C98 1.471(18) .
C98 C99 1.46(4) .
C99 C100 1.94(4) .
C101 C102 1.40(2) .
C102 C103 1.63(4) .
C103 C104 1.15(4) .
C105 C106 1.527(13) .
C106 C107 1.496(14) .
C107 C108 1.501(15) .
C109 C110 1.37(2) .
C110 C111 1.52(2) .
C111 C112 1.452(17) .
