#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/88/4328887.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_4328887
loop_
_publ_author_name
'Joseph Jankolovits'
'Choong-Sun Lim'
'Gellert Mezei'
'Jeff W. Kampf'
'Vincent L. Pecoraro'
_publ_contact_author             vlpec@umich.edu
_publ_section_title
;
 Influencing the Size and Anion Selectivity of Dimeric
 Ln3+[15-Metallacrown-5] Compartments through Systematic Variation of the
 Host Side Chains and Central Metal
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4527
_journal_page_last               4538
_journal_paper_doi               10.1021/ic202347j
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
 [LaCu5(C8H8N2O2)5]4(C10H4O4S2)6(C3H7N2O2)5(CH4O)2(H2O)27.5
;
_chemical_formula_sum            'C237 H282 Cu20 La4 N50 O103.5 S12'
_chemical_formula_weight         7698.29
_chemical_name_systematic
; 
 La[15-MC Cu(II), L-phenylglycineHA-5](bithiophene dicarboxylate) 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.620(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.5616(14)
_cell_length_b                   30.839(3)
_cell_length_c                   30.729(3)
_cell_measurement_temperature    150(2)
_cell_volume                     14494(2)
_computing_cell_refinement       'Bruker SAINT v7.60A'
_computing_data_collection       'Bruker APEX2 v2009.11.0'
_computing_data_reduction        'Bruker SAINT v7.60A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_sigmaI/netI    0.1178
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            252123
_diffrn_reflns_theta_full        29.08
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         0.74
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.7945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Blessing, R. Acta Cryst. (1995) A51 33-38.
  Sheldrick, G.  SADABS (Version 2008/1) Bruker AXS area
  detector absorption and other corrections, University of
  Gottingen, Germany 2008.
;
_exptl_crystal_colour            grey-purple
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       blade
_exptl_crystal_F_000             7764
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.750
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.277
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.089(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3775
_refine_ls_number_reflns         59688
_refine_ls_number_restraints     446
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0558
_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)+(0.0842P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                39751
_reflns_number_total             59688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202347j_si_002_2.cif
_cod_data_source_block           La3+[15-MCCu(II),pgHA-5](btDC)
_cod_original_formula_sum        'C237 H282 Cu20 La4 N50 O103.50 S12'
_cod_database_code               4328887
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.78341(4) -0.134702(18) 0.435387(19) 0.02505(13) Uani 1 1 d . . .
La2 La 0.79479(4) 0.162478(18) 0.944596(19) 0.02299(12) Uani 1 1 d . . .
La3 La 0.28797(4) 0.170351(19) 1.064295(19) 0.02554(13) Uani 1 1 d . . .
La4 La 0.70884(4) 0.380611(19) 1.45521(2) 0.02739(14) Uani 1 1 d . . .
Cu1 Cu 0.53954(8) -0.11762(4) 0.44285(4) 0.0279(3) Uani 1 1 d . . .
Cu2 Cu 0.75426(8) -0.01234(4) 0.46261(4) 0.0293(3) Uani 1 1 d . . .
Cu3 Cu 1.00228(8) -0.07880(4) 0.43349(4) 0.0324(3) Uani 1 1 d . . .
Cu4 Cu 0.94570(8) -0.22365(4) 0.42317(4) 0.0327(3) Uani 1 1 d . . .
Cu5 Cu 0.68169(8) -0.24747(4) 0.46288(4) 0.0308(3) Uani 1 1 d . . .
Cu6 Cu 0.97680(8) 0.07816(4) 0.93724(4) 0.0260(3) Uani 1 1 d . . .
Cu7 Cu 0.70045(8) 0.04540(4) 0.95146(4) 0.0273(3) Uani 1 1 d . . .
Cu8 Cu 0.55606(8) 0.17341(4) 0.96448(4) 0.0279(3) Uani 1 1 d . . .
Cu9 Cu 0.76350(8) 0.28095(4) 0.98447(4) 0.0295(3) Uani 1 1 d . . .
Cu10 Cu 1.01427(8) 0.22523(4) 0.94900(4) 0.0281(3) Uani 1 1 d . . .
Cu11 Cu 0.47516(9) 0.08718(5) 1.08524(5) 0.0368(3) Uani 1 1 d . . .
Cu12 Cu 0.51157(8) 0.23198(4) 1.06051(4) 0.0324(3) Uani 1 1 d . . .
Cu13 Cu 0.24066(8) 0.29504(4) 1.04456(4) 0.0290(3) Uani 1 1 d . . .
Cu14 Cu 0.04939(8) 0.18368(4) 1.05330(4) 0.0265(3) Uani 1 1 d . . .
Cu15 Cu 0.18401(8) 0.05405(4) 1.04331(4) 0.0314(3) Uani 1 1 d . . .
Cu16 Cu 0.95360(8) 0.39339(4) 1.46218(5) 0.0347(3) Uani 1 1 d . . .
Cu17 Cu 0.80820(9) 0.26613(4) 1.46849(5) 0.0361(3) Uani 1 1 d . . .
Cu18 Cu 0.51774(8) 0.29789(4) 1.45161(4) 0.0317(3) Uani 1 1 d . . .
Cu19 Cu 0.49209(8) 0.44498(4) 1.45836(4) 0.0282(3) Uani 1 1 d . . .
Cu20 Cu 0.76338(8) 0.50443(4) 1.47404(5) 0.0326(3) Uani 1 1 d . . .
O1 O 0.5057(4) -0.0573(2) 0.4429(3) 0.0350(17) Uani 1 1 d . . .
O2 O 0.6568(4) -0.0953(2) 0.4612(2) 0.0270(16) Uani 1 1 d . . .
O3 O 0.8478(5) 0.0228(2) 0.4457(3) 0.0386(19) Uani 1 1 d . . .
O4 O 0.8386(4) -0.0597(2) 0.4652(2) 0.0273(15) Uani 1 1 d . . .
O5 O 1.0863(4) -0.1161(2) 0.4127(2) 0.0341(17) Uani 1 1 d . . .
O6 O 0.9513(4) -0.1313(2) 0.4498(2) 0.0297(16) Uani 1 1 d . . .
O7 O 0.9071(5) -0.2838(2) 0.4276(3) 0.0416(19) Uani 1 1 d . . .
O8 O 0.8523(4) -0.2107(2) 0.4535(2) 0.0314(16) Uani 1 1 d . . .
O9 O 0.5537(4) -0.2473(2) 0.4575(2) 0.0327(17) Uani 1 1 d . . .
O10 O 0.6717(4) -0.1856(2) 0.4591(2) 0.0329(17) Uani 1 1 d . . .
O11 O 0.9531(4) 0.0170(2) 0.9494(2) 0.0265(15) Uani 1 1 d . . .
O12 O 0.8725(4) 0.0890(2) 0.9613(2) 0.0251(15) Uani 1 1 d . . .
O13 O 0.5775(4) 0.0437(2) 0.9575(2) 0.0292(16) Uani 1 1 d . . .
O14 O 0.6854(4) 0.1076(2) 0.9550(2) 0.0282(16) Uani 1 1 d . . .
O15 O 0.5186(4) 0.2337(2) 0.9655(2) 0.0332(17) Uani 1 1 d . . .
O16 O 0.6706(4) 0.1970(2) 0.9795(2) 0.0279(16) Uani 1 1 d . . .
O17 O 0.8591(5) 0.3195(2) 0.9797(3) 0.0352(17) Uani 1 1 d . . .
O18 O 0.8492(4) 0.2351(2) 0.9836(2) 0.0290(16) Uani 1 1 d . . .
O19 O 1.1060(5) 0.1916(2) 0.9308(2) 0.0308(16) Uani 1 1 d . . .
O20 O 0.9595(4) 0.1712(2) 0.9562(2) 0.0253(15) Uani 1 1 d . . .
O21 O 0.5943(5) 0.1093(3) 1.0931(3) 0.0412(19) Uani 1 1 d . . .
O22 O 0.4419(4) 0.1429(2) 1.0588(2) 0.0335(17) Uani 1 1 d . . .
O23 O 0.5049(4) 0.2942(2) 1.0595(2) 0.0337(17) Uani 1 1 d . . .
O24 O 0.3871(4) 0.2324(2) 1.0465(2) 0.0293(16) Uani 1 1 d . . .
O25 O 0.1237(4) 0.3089(2) 1.0567(2) 0.0301(16) Uani 1 1 d . . .
O26 O 0.1976(4) 0.2361(2) 1.0381(2) 0.0276(16) Uani 1 1 d . . .
O27 O -0.0113(4) 0.1312(2) 1.0615(2) 0.0306(16) Uani 1 1 d . . .
O28 O 0.1322(4) 0.1468(2) 1.0314(2) 0.0262(15) Uani 1 1 d . . .
O29 O 0.2634(5) 0.0103(2) 1.0721(3) 0.0385(18) Uani 1 1 d . . .
O30 O 0.2874(4) 0.0890(2) 1.0434(2) 0.0287(16) Uani 1 1 d . . .
O31 O 1.0082(5) 0.3402(2) 1.4484(2) 0.0328(17) Uani 1 1 d . . .
O32 O 0.8678(4) 0.3558(2) 1.4804(2) 0.0300(16) Uani 1 1 d . . .
O33 O 0.7237(5) 0.2199(2) 1.4553(3) 0.044(2) Uani 1 1 d . . .
O34 O 0.7114(4) 0.3004(2) 1.4811(2) 0.0333(17) Uani 1 1 d . . .
O35 O 0.4026(5) 0.3235(2) 1.4330(2) 0.0336(17) Uani 1 1 d . . .
O36 O 0.5563(4) 0.3559(2) 1.4656(2) 0.0314(17) Uani 1 1 d . . .
O37 O 0.5025(5) 0.5068(2) 1.4646(2) 0.0335(17) Uani 1 1 d . . .
O38 O 0.6176(4) 0.4447(2) 1.4755(2) 0.0287(16) Uani 1 1 d . . .
O39 O 0.8826(5) 0.5183(3) 1.4654(3) 0.047(2) Uani 1 1 d . . .
O40 O 0.8081(5) 0.4450(2) 1.4798(3) 0.0398(19) Uani 1 1 d . . .
N1 N 0.6605(6) 0.0338(3) 0.4526(3) 0.033(2) Uani 1 1 d . . .
H1A H 0.6654 0.0505 0.4769 0.039 Uiso 1 1 calc R . .
H1B H 0.6687 0.0509 0.4299 0.039 Uiso 1 1 calc R . .
N2 N 0.6552(5) -0.0501(3) 0.4580(3) 0.0262(19) Uani 1 1 d . . .
N3 N 1.0481(6) -0.0226(3) 0.4184(4) 0.043(2) Uani 1 1 d . . .
H3A H 1.0990 -0.0174 0.4368 0.052 Uiso 1 1 calc R . .
H3B H 1.0591 -0.0240 0.3907 0.052 Uiso 1 1 calc R . .
N4 N 0.9122(6) -0.0439(3) 0.4488(3) 0.030(2) Uani 1 1 d . . .
N5 N 1.0522(5) -0.2329(3) 0.3956(3) 0.033(2) Uani 1 1 d . . .
H5A H 1.0890 -0.2512 0.4125 0.040 Uiso 1 1 calc R . .
H5B H 1.0360 -0.2451 0.3687 0.040 Uiso 1 1 calc R . .
N6 N 0.9897(5) -0.1660(3) 0.4301(3) 0.030(2) Uani 1 1 d . . .
N7 N 0.6998(6) -0.3115(3) 0.4599(3) 0.034(2) Uani 1 1 d . . .
H7A H 0.7061 -0.3228 0.4873 0.041 Uiso 1 1 calc R . .
H7B H 0.6525 -0.3237 0.4431 0.041 Uiso 1 1 calc R . .
N8 N 0.7998(5) -0.2470(3) 0.4544(3) 0.030(2) Uani 1 1 d . . .
N9 N 0.4238(5) -0.1489(3) 0.4246(3) 0.034(2) Uani 1 1 d . . .
H9A H 0.3838 -0.1370 0.4388 0.041 Uiso 1 1 calc R . .
H9B H 0.4049 -0.1455 0.3953 0.041 Uiso 1 1 calc R . .
N10 N 0.5824(5) -0.1750(3) 0.4482(3) 0.030(2) Uani 1 1 d . . .
N11 N 0.7266(5) -0.0176(3) 0.9511(3) 0.0279(19) Uani 1 1 d . . .
H11A H 0.7157 -0.0297 0.9762 0.033 Uiso 1 1 calc R . .
H11B H 0.6910 -0.0302 0.9281 0.033 Uiso 1 1 calc R . .
N12 N 0.8245(5) 0.0504(2) 0.9571(3) 0.0217(17) Uani 1 1 d . . .
N13 N 0.4451(5) 0.1401(3) 0.9640(3) 0.034(2) Uani 1 1 d . . .
H13A H 0.4269 0.1447 0.9898 0.041 Uiso 1 1 calc R . .
H13B H 0.4036 0.1504 0.9422 0.041 Uiso 1 1 calc R . .
N14 N 0.5978(5) 0.1168(3) 0.9569(3) 0.0260(19) Uani 1 1 d . . .
N15 N 0.6714(6) 0.3254(3) 0.9676(3) 0.037(2) Uani 1 1 d . . .
H15A H 0.6824 0.3484 0.9858 0.044 Uiso 1 1 calc R . .
H15B H 0.6716 0.3346 0.9398 0.044 Uiso 1 1 calc R . .
N16 N 0.6666(5) 0.2424(2) 0.9767(3) 0.0246(18) Uani 1 1 d . . .
N17 N 1.0474(5) 0.2847(3) 0.9333(3) 0.0282(19) Uani 1 1 d . . .
H17A H 1.1039 0.2895 0.9454 0.034 Uiso 1 1 calc R . .
H17B H 1.0421 0.2867 0.9037 0.034 Uiso 1 1 calc R . .
N18 N 0.9210(5) 0.2546(3) 0.9676(3) 0.0254(18) Uani 1 1 d . . .
N19 N 1.0932(5) 0.0729(3) 0.9164(3) 0.0298(19) Uani 1 1 d . . .
H19A H 1.1308 0.0577 0.9364 0.036 Uiso 1 1 calc R . .
H19B H 1.0852 0.0583 0.8906 0.036 Uiso 1 1 calc R . .
N20 N 1.0068(6) 0.1385(3) 0.9395(3) 0.034(2) Uani 1 1 d . . .
N21 N 0.6415(6) 0.2252(4) 1.0824(3) 0.050(3) Uani 1 1 d . . .
H21A H 0.6702 0.2366 1.0623 0.060 Uiso 1 1 calc R . .
H21B H 0.6568 0.2403 1.1077 0.060 Uiso 1 1 calc R . .
N22 N 0.5142(5) 0.1714(3) 1.0659(3) 0.033(2) Uani 1 1 d . . .
N23 N 0.2998(5) 0.3537(3) 1.0566(3) 0.030(2) Uani 1 1 d . . .
H23A H 0.2713 0.3736 1.0379 0.036 Uiso 1 1 calc R . .
H23B H 0.2977 0.3621 1.0845 0.036 Uiso 1 1 calc R . .
N24 N 0.3585(6) 0.2764(3) 1.0472(3) 0.031(2) Uani 1 1 d . . .
N25 N -0.0399(5) 0.2264(3) 1.0687(3) 0.030(2) Uani 1 1 d . . .
H25A H -0.0875 0.2262 1.0470 0.036 Uiso 1 1 calc R . .
H25B H -0.0566 0.2178 1.0939 0.036 Uiso 1 1 calc R . .
N26 N 0.1110(5) 0.2355(3) 1.0472(3) 0.0273(19) Uani 1 1 d . . .
N27 N 0.0697(6) 0.0223(3) 1.0433(3) 0.032(2) Uani 1 1 d . . .
H27A H 0.0470 0.0131 1.0157 0.039 Uiso 1 1 calc R . .
H27B H 0.0789 -0.0010 1.0612 0.039 Uiso 1 1 calc R . .
N28 N 0.1070(5) 0.1033(3) 1.0371(3) 0.0264(19) Uani 1 1 d . . .
N29 N 0.4983(6) 0.0254(3) 1.1057(3) 0.042(2) Uani 1 1 d . . .
H29A H 0.5329 0.0126 1.0890 0.051 Uiso 1 1 calc R . .
H29B H 0.5270 0.0255 1.1339 0.051 Uiso 1 1 calc R . .
N30 N 0.3600(6) 0.0649(3) 1.0661(3) 0.033(2) Uani 1 1 d . . .
N31 N 0.9095(7) 0.2337(4) 1.4545(4) 0.058(3) Uani 1 1 d . . .
H31A H 0.9286 0.2150 1.4766 0.069 Uiso 1 1 calc R . .
H31B H 0.8918 0.2181 1.4297 0.069 Uiso 1 1 calc R . .
N32 N 0.8882(6) 0.3137(3) 1.4726(3) 0.032(2) Uani 1 1 d . . .
N33 N 0.4894(6) 0.2353(3) 1.4471(3) 0.039(2) Uani 1 1 d . . .
H33A H 0.4763 0.2257 1.4728 0.047 Uiso 1 1 calc R . .
H33B H 0.4427 0.2307 1.4255 0.047 Uiso 1 1 calc R . .
N34 N 0.6333(6) 0.2757(3) 1.4658(3) 0.032(2) Uani 1 1 d . . .
N35 N 0.3628(5) 0.4405(3) 1.4345(3) 0.030(2) Uani 1 1 d . . .
H35A H 0.3336 0.4544 1.4530 0.037 Uiso 1 1 calc R . .
H35B H 0.3508 0.4539 1.4081 0.037 Uiso 1 1 calc R . .
N36 N 0.4854(5) 0.3842(3) 1.4542(3) 0.031(2) Uani 1 1 d . . .
N37 N 0.7072(6) 0.5641(3) 1.4645(3) 0.038(2) Uani 1 1 d . . .
H37A H 0.7356 0.5825 1.4848 0.045 Uiso 1 1 calc R . .
H37B H 0.7125 0.5739 1.4375 0.045 Uiso 1 1 calc R . .
N38 N 0.6466(6) 0.4871(3) 1.4741(3) 0.031(2) Uani 1 1 d . . .
N39 N 1.0439(6) 0.4364(3) 1.4491(3) 0.038(2) Uani 1 1 d . . .
H39A H 1.0909 0.4357 1.4711 0.045 Uiso 1 1 calc R . .
H39B H 1.0614 0.4288 1.4239 0.045 Uiso 1 1 calc R . .
N40 N 0.8899(6) 0.4440(3) 1.4694(3) 0.033(2) Uani 1 1 d . . .
C1 C 0.5771(7) -0.0340(3) 0.4482(3) 0.030(2) Uani 1 1 d . . .
C2 C 0.5693(7) 0.0146(3) 0.4423(4) 0.035(3) Uani 1 1 d . . .
H2 H 0.5347 0.0262 0.4632 0.042 Uiso 1 1 calc R . .
C3 C 0.5261(7) 0.0263(4) 0.3965(4) 0.042(3) Uani 1 1 d . . .
C4 C 0.5563(10) 0.0113(5) 0.3616(5) 0.062(4) Uani 1 1 d . . .
H4 H 0.6041 -0.0074 0.3653 0.075 Uiso 1 1 calc R . .
C5 C 0.5132(13) 0.0245(5) 0.3180(5) 0.077(5) Uani 1 1 d . . .
H5 H 0.5337 0.0155 0.2929 0.092 Uiso 1 1 calc R . .
C6 C 0.4445(11) 0.0496(5) 0.3149(5) 0.071(4) Uani 1 1 d . . .
H6 H 0.4152 0.0564 0.2865 0.085 Uiso 1 1 calc R . .
C7 C 0.4121(9) 0.0667(5) 0.3495(6) 0.066(4) Uani 1 1 d . . .
H7 H 0.3651 0.0859 0.3455 0.079 Uiso 1 1 calc R . .
C8 C 0.4544(8) 0.0535(4) 0.3915(5) 0.054(3) Uani 1 1 d . . .
H8 H 0.4341 0.0632 0.4164 0.064 Uiso 1 1 calc R . .
C9 C 0.9100(7) -0.0026(4) 0.4403(3) 0.032(2) Uani 1 1 d . . .
C10 C 0.9867(7) 0.0142(4) 0.4212(4) 0.037(3) Uani 1 1 d . . .
H10 H 1.0174 0.0363 0.4412 0.045 Uiso 1 1 calc R . .
C11 C 0.9550(7) 0.0346(4) 0.3760(4) 0.038(3) Uani 1 1 d . . .
C12 C 0.9102(10) 0.0095(5) 0.3426(5) 0.064(4) Uani 1 1 d . . .
H12 H 0.8994 -0.0196 0.3476 0.077 Uiso 1 1 calc R . .
C13 C 0.8810(11) 0.0280(6) 0.3010(5) 0.070(4) Uani 1 1 d . . .
H13 H 0.8492 0.0114 0.2783 0.084 Uiso 1 1 calc R . .
C14 C 0.8997(10) 0.0715(5) 0.2935(6) 0.072(4) Uani 1 1 d . . .
H14 H 0.8817 0.0836 0.2656 0.086 Uiso 1 1 calc R . .
C15 C 0.9452(10) 0.0969(5) 0.3280(5) 0.071(4) Uani 1 1 d . . .
H15 H 0.9569 0.1259 0.3232 0.085 Uiso 1 1 calc R . .
C16 C 0.9729(8) 0.0782(4) 0.3695(5) 0.054(3) Uani 1 1 d . . .
H16 H 1.0031 0.0947 0.3928 0.065 Uiso 1 1 calc R . .
C17 C 1.0570(7) -0.1559(4) 0.4126(3) 0.032(2) Uani 1 1 d . . .
C18 C 1.0982(7) -0.1915(4) 0.3909(4) 0.035(3) Uani 1 1 d . . .
H18 H 1.1594 -0.1944 0.4056 0.041 Uiso 1 1 calc R . .
C19 C 1.0950(9) -0.1812(4) 0.3421(4) 0.046(3) Uani 1 1 d . . .
C20 C 1.0195(9) -0.1753(5) 0.3150(4) 0.056(4) Uani 1 1 d . . .
H20 H 0.9677 -0.1760 0.3260 0.067 Uiso 1 1 calc R . .
C21 C 1.0175(10) -0.1680(5) 0.2688(5) 0.065(4) Uani 1 1 d . . .
H21 H 0.9646 -0.1647 0.2494 0.078 Uiso 1 1 calc R . .
C22 C 1.0954(13) -0.1659(6) 0.2538(6) 0.095(7) Uani 1 1 d . . .
H22 H 1.0952 -0.1620 0.2237 0.114 Uiso 1 1 calc R . .
C23 C 1.1746(11) -0.1696(7) 0.2834(6) 0.093(6) Uani 1 1 d . . .
H23 H 1.2271 -0.1655 0.2735 0.111 Uiso 1 1 calc R . .
C24 C 1.1751(9) -0.1790(5) 0.3262(5) 0.060(4) Uani 1 1 d . . .
H24 H 1.2278 -0.1842 0.3454 0.072 Uiso 1 1 calc R . .
C25 C 0.8339(7) -0.2822(3) 0.4410(4) 0.033(2) Uani 1 1 d . . .
C26 C 0.7795(7) -0.3220(3) 0.4405(4) 0.037(3) Uani 1 1 d . . .
H26 H 0.8139 -0.3437 0.4595 0.045 Uiso 1 1 calc R . .
C27 C 0.7536(8) -0.3412(4) 0.3948(4) 0.044(3) Uani 1 1 d . . .
C28 C 0.6944(9) -0.3188(5) 0.3613(5) 0.059(4) Uani 1 1 d . . .
H28 H 0.6690 -0.2931 0.3684 0.071 Uiso 1 1 calc R . .
C29 C 0.6743(12) -0.3344(6) 0.3186(5) 0.084(5) Uani 1 1 d . . .
H29 H 0.6371 -0.3191 0.2966 0.100 Uiso 1 1 calc R . .
C30 C 0.7107(13) -0.3732(6) 0.3094(6) 0.085(6) Uani 1 1 d . . .
H30 H 0.6959 -0.3847 0.2810 0.102 Uiso 1 1 calc R . .
C31 C 0.7688(11) -0.3956(6) 0.3412(6) 0.079(5) Uani 1 1 d . . .
H31 H 0.7930 -0.4217 0.3343 0.095 Uiso 1 1 calc R . .
C32 C 0.7895(8) -0.3789(4) 0.3823(5) 0.052(3) Uani 1 1 d . . .
H32 H 0.8300 -0.3935 0.4032 0.062 Uiso 1 1 calc R . .
C33 C 0.5288(7) -0.2077(3) 0.4482(3) 0.032(2) Uani 1 1 d . . .
C34 C 0.4324(7) -0.1969(3) 0.4355(3) 0.030(2) Uani 1 1 d . . .
H34 H 0.4062 -0.2017 0.4618 0.036 Uiso 1 1 calc R . .
C35 C 0.3855(6) -0.2251(3) 0.4000(4) 0.034(2) Uani 1 1 d U . .
C36 C 0.3161(8) -0.2511(4) 0.4061(5) 0.053(3) Uani 1 1 d U . .
H36 H 0.2983 -0.2513 0.4334 0.064 Uiso 1 1 calc R . .
C37 C 0.2711(9) -0.2777(4) 0.3705(6) 0.074(4) Uani 1 1 d U . .
H37 H 0.2246 -0.2950 0.3752 0.089 Uiso 1 1 calc R . .
C38 C 0.2943(12) -0.2781(6) 0.3319(7) 0.097(5) Uani 1 1 d U . .
H38 H 0.2652 -0.2958 0.3094 0.117 Uiso 1 1 calc R . .
C39 C 0.3634(12) -0.2516(6) 0.3244(5) 0.086(4) Uani 1 1 d U . .
H39 H 0.3785 -0.2511 0.2965 0.103 Uiso 1 1 calc R . .
C40 C 0.4096(9) -0.2263(5) 0.3583(4) 0.058(3) Uani 1 1 d U . .
H40 H 0.4569 -0.2099 0.3531 0.069 Uiso 1 1 calc R . .
C41 C 0.8710(6) 0.0162(3) 0.9512(3) 0.022(2) Uani 1 1 d . . .
C42 C 0.8211(6) -0.0262(3) 0.9473(3) 0.028(2) Uani 1 1 d . . .
H42 H 0.8475 -0.0454 0.9716 0.034 Uiso 1 1 calc R . .
C43 C 0.8261(6) -0.0484(3) 0.9029(3) 0.026(2) Uani 1 1 d . . .
C44 C 0.8511(7) -0.0928(3) 0.9030(4) 0.033(2) Uani 1 1 d . . .
H44 H 0.8643 -0.1080 0.9295 0.039 Uiso 1 1 calc R . .
C45 C 0.8557(7) -0.1131(3) 0.8637(4) 0.038(3) Uani 1 1 d . . .
H45 H 0.8722 -0.1421 0.8638 0.046 Uiso 1 1 calc R . .
C46 C 0.8359(7) -0.0908(4) 0.8242(4) 0.040(3) Uani 1 1 d . . .
H46 H 0.8410 -0.1047 0.7979 0.048 Uiso 1 1 calc R . .
C47 C 0.8088(8) -0.0487(4) 0.8232(4) 0.045(3) Uani 1 1 d . . .
H47 H 0.7918 -0.0345 0.7963 0.055 Uiso 1 1 calc R . .
C48 C 0.8069(8) -0.0267(4) 0.8642(4) 0.037(3) Uani 1 1 d . . .
H48 H 0.7924 0.0026 0.8640 0.045 Uiso 1 1 calc R . .
C49 C 0.5504(7) 0.0830(3) 0.9581(3) 0.030(2) Uani 1 1 d . . .
C50 C 0.4547(7) 0.0924(3) 0.9577(3) 0.030(2) Uani 1 1 d . . .
H50 H 0.4377 0.0775 0.9830 0.036 Uiso 1 1 calc R . .
C51 C 0.3985(7) 0.0761(4) 0.9167(4) 0.039(3) Uani 1 1 d . . .
C52 C 0.3307(8) 0.0478(4) 0.9195(5) 0.052(3) Uani 1 1 d . . .
H52 H 0.3189 0.0400 0.9471 0.062 Uiso 1 1 calc R . .
C53 C 0.2786(9) 0.0307(5) 0.8798(6) 0.066(4) Uani 1 1 d . . .
H53 H 0.2330 0.0117 0.8816 0.080 Uiso 1 1 calc R . .
C54 C 0.2950(9) 0.0416(6) 0.8409(6) 0.079(5) Uani 1 1 d . . .
H54 H 0.2616 0.0300 0.8153 0.095 Uiso 1 1 calc R . .
C55 C 0.3617(11) 0.0703(7) 0.8375(5) 0.087(6) Uani 1 1 d . . .
H55 H 0.3719 0.0789 0.8099 0.104 Uiso 1 1 calc R . .
C56 C 0.4142(9) 0.0865(5) 0.8766(5) 0.063(4) Uani 1 1 d . . .
H56 H 0.4607 0.1047 0.8744 0.076 Uiso 1 1 calc R . .
C57 C 0.5882(7) 0.2581(3) 0.9703(3) 0.026(2) Uani 1 1 d . . .
C58 C 0.5832(8) 0.3068(4) 0.9704(4) 0.040(3) Uani 1 1 d . . .
H58 H 0.5706 0.3152 0.9993 0.048 Uiso 1 1 calc R . .
C59 C 0.5174(7) 0.3284(4) 0.9367(4) 0.039(3) Uani 1 1 d . . .
C60 C 0.4889(8) 0.3113(4) 0.8950(4) 0.046(3) Uani 1 1 d . . .
H60 H 0.5070 0.2838 0.8882 0.055 Uiso 1 1 calc R . .
C61 C 0.4325(9) 0.3354(4) 0.8628(4) 0.051(3) Uani 1 1 d . . .
H61 H 0.4148 0.3242 0.8345 0.061 Uiso 1 1 calc R . .
C62 C 0.4045(8) 0.3743(4) 0.8728(4) 0.052(3) Uani 1 1 d . . .
H62 H 0.3669 0.3896 0.8511 0.063 Uiso 1 1 calc R . .
C63 C 0.4296(8) 0.3934(4) 0.9151(4) 0.048(3) Uani 1 1 d . . .
H63 H 0.4100 0.4207 0.9214 0.058 Uiso 1 1 calc R . .
C64 C 0.4852(7) 0.3691(4) 0.9471(4) 0.043(3) Uani 1 1 d . . .
H64 H 0.5011 0.3800 0.9757 0.052 Uiso 1 1 calc R . .
C65 C 0.9178(7) 0.2970(3) 0.9665(3) 0.027(2) Uani 1 1 d . . .
C66 C 0.9920(7) 0.3189(3) 0.9491(3) 0.031(2) Uani 1 1 d . . .
H66 H 1.0282 0.3342 0.9739 0.037 Uiso 1 1 calc R . .
C67 C 0.9547(8) 0.3519(4) 0.9151(4) 0.040(2) Uani 1 1 d U . .
C68 C 0.8783(8) 0.3436(4) 0.8851(4) 0.045(3) Uani 1 1 d U . .
H68 H 0.8511 0.3169 0.8865 0.054 Uiso 1 1 calc R . .
C69 C 0.8398(11) 0.3736(5) 0.8526(5) 0.071(4) Uani 1 1 d U . .
H69 H 0.7885 0.3674 0.8328 0.085 Uiso 1 1 calc R . .
C70 C 0.8824(11) 0.4125(5) 0.8519(5) 0.068(4) Uani 1 1 d U . .
H70 H 0.8578 0.4333 0.8314 0.082 Uiso 1 1 calc R . .
C71 C 0.9583(11) 0.4222(4) 0.8794(5) 0.065(3) Uani 1 1 d U . .
H71 H 0.9857 0.4487 0.8771 0.078 Uiso 1 1 calc R . .
C72 C 0.9963(8) 0.3906(4) 0.9126(4) 0.048(3) Uani 1 1 d U . .
H72 H 1.0483 0.3967 0.9318 0.058 Uiso 1 1 calc R . .
C73 C 1.0799(6) 0.1519(3) 0.9285(3) 0.026(2) Uani 1 1 d . . .
C74 C 1.1319(6) 0.1162(3) 0.9102(3) 0.026(2) Uani 1 1 d . . .
H74 H 1.1912 0.1165 0.9278 0.032 Uiso 1 1 calc R . .
C75 C 1.1391(8) 0.1258(4) 0.8625(4) 0.039(2) Uani 1 1 d U . .
C76 C 1.2063(10) 0.1503(5) 0.8528(5) 0.068(4) Uani 1 1 d U . .
H76 H 1.2491 0.1600 0.8759 0.082 Uiso 1 1 calc R . .
C77 C 1.2129(11) 0.1609(6) 0.8103(6) 0.085(5) Uani 1 1 d U . .
H77 H 1.2607 0.1767 0.8047 0.102 Uiso 1 1 calc R . .
C78 C 1.1482(12) 0.1481(6) 0.7760(6) 0.084(5) Uani 1 1 d U . .
H78 H 1.1513 0.1560 0.7471 0.101 Uiso 1 1 calc R . .
C79 C 1.0801(11) 0.1239(5) 0.7840(5) 0.069(4) Uani 1 1 d U . .
H79 H 1.0378 0.1141 0.7606 0.082 Uiso 1 1 calc R . .
C80 C 1.0742(9) 0.1137(5) 0.8281(4) 0.055(3) Uani 1 1 d U . .
H80 H 1.0258 0.0986 0.8340 0.066 Uiso 1 1 calc R . .
C81 C 0.5899(7) 0.1507(4) 1.0832(4) 0.036(3) Uani 1 1 d . . .
C82 C 0.6690(7) 0.1801(4) 1.0905(4) 0.044(3) Uani 1 1 d . . .
H82 H 0.7042 0.1724 1.0683 0.053 Uiso 1 1 calc R . .
C83 C 0.7273(7) 0.1748(5) 1.1360(4) 0.046(3) Uani 1 1 d . . .
C84 C 0.6975(9) 0.1858(5) 1.1738(4) 0.058(4) Uani 1 1 d . . .
H84 H 0.6395 0.1941 1.1719 0.069 Uiso 1 1 calc R . .
C85 C 0.7532(11) 0.1847(5) 1.2156(5) 0.069(4) Uani 1 1 d . . .
H85 H 0.7334 0.1933 1.2410 0.083 Uiso 1 1 calc R . .
C86 C 0.8362(10) 0.1706(5) 1.2176(5) 0.069(4) Uani 1 1 d . . .
H86 H 0.8741 0.1702 1.2448 0.083 Uiso 1 1 calc R . .
C87 C 0.8669(8) 0.1566(5) 1.1798(5) 0.061(4) Uani 1 1 d . . .
H87 H 0.9233 0.1457 1.1820 0.073 Uiso 1 1 calc R . .
C88 C 0.8108(7) 0.1593(5) 1.1391(5) 0.059(4) Uani 1 1 d . . .
H88 H 0.8302 0.1506 1.1136 0.071 Uiso 1 1 calc R . .
C89 C 0.4215(7) 0.3037(4) 1.0538(3) 0.033(2) Uani 1 1 d . . .
C90 C 0.3934(6) 0.3508(4) 1.0508(4) 0.033(3) Uani 1 1 d . . .
H90 H 0.3949 0.3603 1.0205 0.039 Uiso 1 1 calc R . .
C91 C 0.4509(7) 0.3824(3) 1.0819(4) 0.034(2) Uani 1 1 d . . .
C92 C 0.4629(7) 0.4253(4) 1.0682(5) 0.046(3) Uani 1 1 d . . .
H92 H 0.4404 0.4337 1.0393 0.055 Uiso 1 1 calc R . .
C93 C 0.5084(7) 0.4552(4) 1.0978(5) 0.047(3) Uani 1 1 d . . .
H93 H 0.5168 0.4834 1.0888 0.056 Uiso 1 1 calc R . .
C94 C 0.5408(9) 0.4422(4) 1.1407(5) 0.058(4) Uani 1 1 d . . .
H94 H 0.5684 0.4626 1.1609 0.070 Uiso 1 1 calc R . .
C95 C 0.5336(7) 0.4000(4) 1.1548(4) 0.044(3) Uani 1 1 d . . .
H95 H 0.5590 0.3916 1.1834 0.053 Uiso 1 1 calc R . .
C96 C 0.4868(7) 0.3700(4) 1.1247(4) 0.040(3) Uani 1 1 d . . .
H96 H 0.4800 0.3416 1.1337 0.048 Uiso 1 1 calc R . .
C97 C 0.0819(6) 0.2729(3) 1.0580(3) 0.026(2) Uani 1 1 d . . .
C98 C -0.0040(6) 0.2714(3) 1.0745(3) 0.026(2) Uani 1 1 d . . .
H98 H -0.0454 0.2916 1.0571 0.031 Uiso 1 1 calc R . .
C99 C 0.0111(6) 0.2845(3) 1.1232(3) 0.030(2) Uani 1 1 d . . .
C100 C 0.0773(8) 0.2666(4) 1.1539(4) 0.045(3) Uani 1 1 d . . .
H100 H 0.1144 0.2458 1.1454 0.053 Uiso 1 1 calc R . .
C101 C 0.0880(9) 0.2799(4) 1.1980(4) 0.050(3) Uani 1 1 d . . .
H101 H 0.1343 0.2682 1.2180 0.060 Uiso 1 1 calc R . .
C102 C 0.0365(9) 0.3079(4) 1.2129(4) 0.050(3) Uani 1 1 d . . .
H102 H 0.0438 0.3145 1.2429 0.060 Uiso 1 1 calc R . .
C103 C -0.0311(9) 0.3280(5) 1.1815(4) 0.059(4) Uani 1 1 d . . .
H103 H -0.0665 0.3495 1.1900 0.071 Uiso 1 1 calc R . .
C104 C -0.0418(8) 0.3143(4) 1.1381(4) 0.054(4) Uani 1 1 d . . .
H104 H -0.0877 0.3260 1.1178 0.065 Uiso 1 1 calc R . .
C105 C 0.0353(6) 0.0985(3) 1.0516(3) 0.025(2) Uani 1 1 d . . .
C106 C 0.0072(7) 0.0532(3) 1.0594(3) 0.029(2) Uani 1 1 d . . .
H106 H -0.0517 0.0485 1.0423 0.035 Uiso 1 1 calc R . .
C107 C 0.0064(7) 0.0455(3) 1.1080(4) 0.033(2) Uani 1 1 d . . .
C108 C -0.0695(8) 0.0478(4) 1.1247(4) 0.049(3) Uani 1 1 d . . .
H108 H -0.1217 0.0545 1.1058 0.059 Uiso 1 1 calc R . .
C109 C -0.0698(10) 0.0402(5) 1.1697(5) 0.064(4) Uani 1 1 d . . .
H109 H -0.1216 0.0416 1.1806 0.076 Uiso 1 1 calc R . .
C110 C 0.0074(9) 0.0307(4) 1.1971(4) 0.051(3) Uani 1 1 d . . .
H110 H 0.0076 0.0266 1.2271 0.061 Uiso 1 1 calc R . .
C111 C 0.0838(9) 0.0271(4) 1.1821(4) 0.051(3) Uani 1 1 d . . .
H111 H 0.1350 0.0191 1.2012 0.062 Uiso 1 1 calc R . .
C112 C 0.0841(8) 0.0355(4) 1.1375(4) 0.040(3) Uani 1 1 d . . .
H112 H 0.1366 0.0345 1.1271 0.048 Uiso 1 1 calc R . .
C113 C 0.3406(7) 0.0262(3) 1.0791(4) 0.034(3) Uani 1 1 d . . .
C114 C 0.4153(7) -0.0004(4) 1.1026(4) 0.038(3) Uani 1 1 d . . .
H114 H 0.4205 -0.0256 1.0838 0.045 Uiso 1 1 calc R . .
C115 C 0.4013(8) -0.0175(4) 1.1466(4) 0.043(3) Uani 1 1 d U . .
C116 C 0.4303(12) -0.0569(5) 1.1611(6) 0.086(5) Uani 1 1 d U . .
H116 H 0.4595 -0.0740 1.1436 0.104 Uiso 1 1 calc R . .
C117 C 0.4171(15) -0.0724(6) 1.2018(7) 0.118(7) Uani 1 1 d U . .
H117 H 0.4396 -0.0994 1.2113 0.141 Uiso 1 1 calc R . .
C118 C 0.3730(12) -0.0497(6) 1.2277(5) 0.084(5) Uani 1 1 d U . .
H118 H 0.3631 -0.0609 1.2544 0.101 Uiso 1 1 calc R . .
C119 C 0.3433(9) -0.0096(4) 1.2137(4) 0.056(3) Uani 1 1 d U . .
H119 H 0.3132 0.0071 1.2312 0.067 Uiso 1 1 calc R . .
C120 C 0.3575(8) 0.0061(4) 1.1740(4) 0.048(3) Uani 1 1 d U . .
H120 H 0.3369 0.0336 1.1650 0.058 Uiso 1 1 calc R . .
C121 C 0.9609(8) 0.3089(4) 1.4569(4) 0.042(3) Uani 1 1 d . . .
C122 C 0.9841(7) 0.2622(4) 1.4478(4) 0.042(3) Uani 1 1 d . . .
H122 H 1.0357 0.2540 1.4696 0.050 Uiso 1 1 calc R . .
C123 C 1.0059(7) 0.2572(4) 1.4024(4) 0.040(3) Uani 1 1 d . . .
C124 C 1.0729(8) 0.2309(4) 1.3955(5) 0.058(4) Uani 1 1 d . . .
H124 H 1.1079 0.2174 1.4194 0.069 Uiso 1 1 calc R . .
C125 C 1.0888(10) 0.2245(5) 1.3542(6) 0.071(4) Uani 1 1 d . . .
H125 H 1.1348 0.2067 1.3499 0.085 Uiso 1 1 calc R . .
C126 C 1.0379(11) 0.2438(5) 1.3192(5) 0.071(4) Uani 1 1 d . . .
H126 H 1.0490 0.2392 1.2908 0.085 Uiso 1 1 calc R . .
C127 C 0.9694(12) 0.2704(6) 1.3252(6) 0.083(5) Uani 1 1 d . . .
H127 H 0.9337 0.2835 1.3011 0.099 Uiso 1 1 calc R . .
C128 C 0.9553(11) 0.2771(5) 1.3670(5) 0.074(5) Uani 1 1 d . . .
H128 H 0.9104 0.2955 1.3716 0.089 Uiso 1 1 calc R . .
C129 C 0.6479(7) 0.2361(3) 1.4542(4) 0.035(3) Uani 1 1 d . . .
C130 C 0.5684(7) 0.2108(3) 1.4368(4) 0.038(3) Uani 1 1 d . . .
H130 H 0.5723 0.1824 1.4513 0.046 Uiso 1 1 calc R . .
C131 C 0.5601(9) 0.2046(4) 1.3872(5) 0.050(3) Uani 1 1 d . . .
C132 C 0.5326(10) 0.1650(5) 1.3677(5) 0.065(4) Uani 1 1 d . . .
H132 H 0.5196 0.1415 1.3844 0.079 Uiso 1 1 calc R . .
C133 C 0.5255(10) 0.1625(5) 1.3223(6) 0.079(5) Uani 1 1 d . . .
H133 H 0.5045 0.1366 1.3089 0.095 Uiso 1 1 calc R . .
C134 C 0.5457(10) 0.1932(5) 1.2961(5) 0.065(4) Uani 1 1 d . . .
H134 H 0.5411 0.1888 1.2658 0.078 Uiso 1 1 calc R . .
C135 C 0.5744(10) 0.2328(5) 1.3160(5) 0.069(4) Uani 1 1 d . . .
H135 H 0.5885 0.2557 1.2989 0.083 Uiso 1 1 calc R . .
C136 C 0.5816(10) 0.2375(4) 1.3614(5) 0.061(4) Uani 1 1 d . . .
H136 H 0.6016 0.2637 1.3746 0.073 Uiso 1 1 calc R . .
C137 C 0.4104(7) 0.3648(3) 1.4386(3) 0.032(2) Uani 1 1 d . . .
C138 C 0.3311(7) 0.3953(3) 1.4292(3) 0.031(2) Uani 1 1 d . . .
H138 H 0.2952 0.3899 1.4517 0.037 Uiso 1 1 calc R . .
C139 C 0.2739(6) 0.3877(3) 1.3839(3) 0.028(2) Uani 1 1 d . . .
C140 C 0.3034(8) 0.3974(4) 1.3457(4) 0.045(3) Uani 1 1 d . . .
H140 H 0.3611 0.4063 1.3473 0.054 Uiso 1 1 calc R . .
C141 C 0.2488(9) 0.3943(4) 1.3049(4) 0.052(3) Uani 1 1 d . . .
H141 H 0.2703 0.3991 1.2790 0.063 Uiso 1 1 calc R . .
C142 C 0.1612(8) 0.3839(5) 1.3031(4) 0.051(3) Uani 1 1 d . . .
H142 H 0.1226 0.3845 1.2761 0.062 Uiso 1 1 calc R . .
C143 C 0.1320(9) 0.3731(5) 1.3402(4) 0.062(4) Uani 1 1 d . . .
H143 H 0.0739 0.3648 1.3386 0.074 Uiso 1 1 calc R . .
C144 C 0.1867(8) 0.3740(4) 1.3799(4) 0.045(3) Uani 1 1 d . . .
H144 H 0.1661 0.3655 1.4051 0.054 Uiso 1 1 calc R . .
C145 C 0.5833(7) 0.5156(3) 1.4683(3) 0.031(2) Uani 1 1 d . . .
C146 C 0.6141(7) 0.5632(3) 1.4677(4) 0.035(3) Uani 1 1 d . . .
H146 H 0.6083 0.5765 1.4960 0.042 Uiso 1 1 calc R . .
C147 C 0.5580(7) 0.5883(3) 1.4315(5) 0.043(3) Uani 1 1 d . . .
C148 C 0.5495(11) 0.5751(5) 1.3883(5) 0.072(5) Uani 1 1 d . . .
H148 H 0.5742 0.5490 1.3818 0.086 Uiso 1 1 calc R . .
C149 C 0.5044(12) 0.6005(6) 1.3545(7) 0.093(6) Uani 1 1 d . . .
H149 H 0.4976 0.5907 1.3254 0.111 Uiso 1 1 calc R . .
C150 C 0.4719(12) 0.6369(6) 1.3624(7) 0.084(5) Uani 1 1 d . . .
H150 H 0.4462 0.6541 1.3387 0.101 Uiso 1 1 calc R . .
C151 C 0.4736(10) 0.6515(4) 1.4043(7) 0.088(6) Uani 1 1 d . . .
H151 H 0.4437 0.6763 1.4103 0.105 Uiso 1 1 calc R . .
C152 C 0.5218(10) 0.6274(4) 1.4370(6) 0.074(5) Uani 1 1 d . . .
H152 H 0.5308 0.6387 1.4655 0.089 Uiso 1 1 calc R . .
C153 C 0.9213(7) 0.4819(4) 1.4614(4) 0.040(3) Uani 1 1 d . . .
C154 C 1.0076(7) 0.4812(4) 1.4447(4) 0.041(3) Uani 1 1 d . . .
H154 H 1.0489 0.5011 1.4625 0.050 Uiso 1 1 calc R . .
C155 C 0.9886(8) 0.4968(5) 1.3970(5) 0.061(3) Uani 1 1 d U . .
C156 C 1.0067(9) 0.5390(5) 1.3873(6) 0.075(4) Uani 1 1 d U . .
H156 H 1.0315 0.5578 1.4098 0.090 Uiso 1 1 calc R . .
C157 C 0.9874(11) 0.5534(7) 1.3433(7) 0.091(5) Uani 1 1 d U . .
H157 H 0.9974 0.5821 1.3362 0.109 Uiso 1 1 calc R . .
C158 C 0.9528(12) 0.5235(8) 1.3101(7) 0.097(5) Uani 1 1 d U . .
H158 H 0.9399 0.5327 1.2807 0.116 Uiso 1 1 calc R . .
C159 C 0.9380(10) 0.4823(7) 1.3198(6) 0.091(5) Uani 1 1 d U . .
H159 H 0.9170 0.4626 1.2975 0.109 Uiso 1 1 calc R . .
C160 C 0.9541(9) 0.4698(6) 1.3624(5) 0.073(4) Uani 1 1 d U . .
H160 H 0.9412 0.4413 1.3689 0.087 Uiso 1 1 calc R . .
O200 O 0.7739(4) -0.0033(2) 0.5378(2) 0.0297(16) Uani 1 1 d . . .
O201 O 0.7389(7) 0.0682(3) 0.5359(3) 0.057(2) Uani 1 1 d . . .
C200 C 0.7632(7) 0.0329(4) 0.5560(4) 0.037(3) Uani 1 1 d . . .
C201 C 0.7756(7) 0.0340(4) 0.6049(3) 0.034(3) Uani 1 1 d . . .
C202 C 0.8034(7) 0.0006(4) 0.6340(4) 0.038(3) Uani 1 1 d . . .
H202 H 0.8170 -0.0271 0.6253 0.046 Uiso 1 1 calc R . .
C203 C 0.8087(8) 0.0132(3) 0.6785(4) 0.037(3) Uani 1 1 d . . .
H203 H 0.8242 -0.0055 0.7024 0.045 Uiso 1 1 calc R . .
C204 C 0.7885(6) 0.0562(3) 0.6830(3) 0.030(2) Uani 1 1 d . . .
S200 S 0.7581(2) 0.08050(9) 0.63237(9) 0.0406(7) Uani 1 1 d . . .
C205 C 0.7900(7) 0.0798(4) 0.7243(3) 0.032(2) Uani 1 1 d . . .
C206 C 0.7469(9) 0.1168(4) 0.7313(4) 0.047(3) Uani 1 1 d . . .
H206 H 0.7100 0.1314 0.7088 0.057 Uiso 1 1 calc R . .
C207 C 0.7630(8) 0.1309(4) 0.7757(4) 0.042(3) Uani 1 1 d . . .
H207 H 0.7401 0.1563 0.7854 0.050 Uiso 1 1 calc R . .
C208 C 0.8164(7) 0.1030(3) 0.8028(3) 0.033(2) Uani 1 1 d . . .
S201 S 0.84765(19) 0.05997(9) 0.77312(9) 0.0365(6) Uani 1 1 d . . .
C209 C 0.8458(7) 0.1036(3) 0.8522(3) 0.033(3) Uani 1 1 d . . .
O202 O 0.8985(5) 0.0738(2) 0.8674(2) 0.0369(18) Uani 1 1 d . . .
O203 O 0.8195(5) 0.1340(2) 0.8725(2) 0.0338(17) Uani 1 1 d . . .
O210 O 0.3600(5) 0.2036(3) 1.1316(3) 0.043(2) Uani 1 1 d . . .
O211 O 0.4937(6) 0.2000(3) 1.1737(3) 0.067(3) Uani 1 1 d . . .
C210 C 0.4244(8) 0.2195(4) 1.1591(4) 0.039(3) Uani 1 1 d . . .
C211 C 0.4089(7) 0.2638(3) 1.1757(4) 0.035(3) Uani 1 1 d . . .
C212 C 0.3360(7) 0.2884(4) 1.1677(4) 0.036(3) Uani 1 1 d . . .
H212 H 0.2861 0.2808 1.1475 0.044 Uiso 1 1 calc R . .
C213 C 0.3429(8) 0.3273(4) 1.1934(4) 0.048(3) Uani 1 1 d . . .
H213 H 0.2980 0.3474 1.1923 0.058 Uiso 1 1 calc R . .
C214 C 0.4245(8) 0.3316(4) 1.2201(4) 0.038(3) Uani 1 1 d . . .
C215 C 0.4531(7) 0.3660(4) 1.2521(3) 0.034(2) Uani 1 1 d . . .
C216 C 0.4326(8) 0.4094(4) 1.2472(4) 0.044(3) Uani 1 1 d . . .
H216 H 0.4002 0.4212 1.2215 0.053 Uiso 1 1 calc R . .
C217 C 0.4663(8) 0.4341(4) 1.2855(4) 0.046(3) Uani 1 1 d . . .
H217 H 0.4551 0.4635 1.2885 0.055 Uiso 1 1 calc R . .
C218 C 0.5169(8) 0.4098(3) 1.3174(4) 0.041(3) Uani 1 1 d . . .
C219 C 0.5609(9) 0.4229(4) 1.3625(4) 0.048(3) Uani 1 1 d . . .
O212 O 0.5507(11) 0.4606(3) 1.3736(4) 0.134(7) Uani 1 1 d . . .
O213 O 0.6054(5) 0.3950(3) 1.3859(2) 0.043(2) Uani 1 1 d . . .
S210 S 0.49010(18) 0.28754(9) 1.21410(9) 0.0365(6) Uani 1 1 d . . .
S211 S 0.52093(18) 0.35595(9) 1.30170(9) 0.0345(6) Uani 1 1 d . . .
O220 O 0.2713(5) 0.1209(2) 1.1334(2) 0.0338(17) Uani 1 1 d . . .
O221 O 0.1785(5) 0.1762(2) 1.1211(2) 0.0357(17) Uani 1 1 d . . .
C220 C 0.2126(7) 0.1462(3) 1.1445(3) 0.031(2) Uani 1 1 d . . .
C221 C 0.1879(7) 0.1390(3) 1.1880(3) 0.031(2) Uani 1 1 d . . .
C222 C 0.1226(7) 0.1587(4) 1.2054(4) 0.040(3) Uani 1 1 d . . .
H222 H 0.0869 0.1804 1.1909 0.047 Uiso 1 1 calc R . .
C223 C 0.1148(7) 0.1428(4) 1.2476(4) 0.041(3) Uani 1 1 d . . .
H223 H 0.0734 0.1527 1.2636 0.049 Uiso 1 1 calc R . .
C224 C 0.1759(7) 0.1106(3) 1.2626(3) 0.032(2) Uani 1 1 d . . .
C225 C 0.1849(7) 0.0853(4) 1.3028(3) 0.034(3) Uani 1 1 d . . .
C226 C 0.1959(8) 0.0413(4) 1.3074(4) 0.043(3) Uani 1 1 d . . .
H226 H 0.1964 0.0227 1.2837 0.051 Uiso 1 1 calc R . .
C227 C 0.2064(7) 0.0273(4) 1.3521(4) 0.040(3) Uani 1 1 d . . .
H227 H 0.2158 -0.0014 1.3610 0.048 Uiso 1 1 calc R . .
C228 C 0.2010(7) 0.0609(3) 1.3803(3) 0.029(2) Uani 1 1 d . . .
C229 C 0.2075(7) 0.0582(4) 1.4289(3) 0.037(3) Uani 1 1 d . . .
O222 O 0.1980(6) 0.0939(2) 1.4486(3) 0.043(2) Uani 1 1 d . . .
O223 O 0.2181(5) 0.0211(2) 1.4474(2) 0.0335(17) Uani 1 1 d . . .
S220 S 0.24278(18) 0.10141(9) 1.22432(9) 0.0349(6) Uani 1 1 d . . .
S221 S 0.1851(2) 0.10971(9) 1.35318(9) 0.0372(7) Uani 1 1 d . . .
O260 O 0.8434(5) -0.1033(3) 0.3678(2) 0.0396(19) Uani 1 1 d . . .
O261 O 0.7114(6) -0.0808(3) 0.3740(3) 0.054(2) Uani 1 1 d . . .
C260 C 0.7712(9) -0.0868(4) 0.3517(4) 0.041(3) Uani 1 1 d . . .
C261 C 0.7540(8) -0.0748(4) 0.3040(4) 0.041(3) Uani 1 1 d . . .
C262 C 0.6882(10) -0.0517(5) 0.2805(4) 0.065(4) Uani 1 1 d . . .
H262 H 0.6432 -0.0401 0.2930 0.078 Uiso 1 1 calc R . .
C263 C 0.6929(9) -0.0466(4) 0.2356(4) 0.055(4) Uani 1 1 d . . .
H263 H 0.6534 -0.0306 0.2155 0.066 Uiso 1 1 calc R . .
C264 C 0.7653(8) -0.0690(4) 0.2251(4) 0.040(3) Uani 1 1 d . . .
C265 C 0.7864(8) -0.0765(4) 0.1820(4) 0.040(3) Uani 1 1 d . . .
C266 C 0.8197(8) -0.1161(4) 0.1682(4) 0.049(3) Uani 1 1 d . . .
H266 H 0.8403 -0.1389 0.1870 0.059 Uiso 1 1 calc R . .
C267 C 0.8175(7) -0.1161(4) 0.1219(3) 0.040(3) Uani 1 1 d . . .
H267 H 0.8362 -0.1395 0.1069 0.048 Uiso 1 1 calc R . .
C268 C 0.7855(7) -0.0790(4) 0.1013(4) 0.038(3) Uani 1 1 d . . .
C269 C 0.7671(8) -0.0686(5) 0.0534(4) 0.048(3) Uani 1 1 d . . .
S260 S 0.82537(19) -0.09327(10) 0.27148(9) 0.0396(7) Uani 1 1 d . . .
S261 S 0.7548(2) -0.04245(10) 0.13838(10) 0.0447(7) Uani 1 1 d . . .
O262 O 0.7778(5) -0.0989(3) 0.0270(2) 0.043(2) Uani 1 1 d . . .
O263 O 0.7405(7) -0.0303(3) 0.0423(3) 0.066(3) Uani 1 1 d . . .
O280 O 0.6548(5) 0.1796(2) 0.8853(2) 0.0357(17) Uani 1 1 d . . .
O281 O 0.7616(5) 0.2282(2) 0.8892(2) 0.0345(17) Uani 1 1 d . . .
C280 C 0.6863(7) 0.2140(4) 0.8733(4) 0.034(2) Uani 1 1 d . . .
C281 C 0.6299(7) 0.2386(4) 0.8366(4) 0.035(3) Uani 1 1 d . . .
C282 C 0.6477(9) 0.2751(5) 0.8148(4) 0.061(4) Uani 1 1 d . . .
H282 H 0.7018 0.2888 0.8201 0.074 Uiso 1 1 calc R . .
C283 C 0.5775(8) 0.2897(4) 0.7842(5) 0.056(4) Uani 1 1 d . . .
H283 H 0.5792 0.3138 0.7662 0.067 Uiso 1 1 calc R . .
C284 C 0.5049(8) 0.2644(4) 0.7833(4) 0.048(3) Uani 1 1 d . . .
C285 C 0.4153(8) 0.2682(4) 0.7554(4) 0.042(3) Uani 1 1 d . . .
C286 C 0.3394(7) 0.2556(4) 0.7674(4) 0.044(3) Uani 1 1 d . . .
H286 H 0.3360 0.2427 0.7944 0.053 Uiso 1 1 calc R . .
C287 C 0.2659(8) 0.2645(4) 0.7339(4) 0.043(3) Uani 1 1 d . . .
H287 H 0.2085 0.2581 0.7363 0.052 Uiso 1 1 calc R . .
C288 C 0.2894(7) 0.2837(4) 0.6980(4) 0.038(3) Uani 1 1 d . . .
C289 C 0.7683(8) -0.2030(4) 0.3447(4) 0.043(3) Uani 1 1 d . . .
O282 O 0.8457(5) -0.2157(3) 0.3530(3) 0.050(2) Uani 1 1 d . . .
O283 O 0.7300(5) -0.1801(3) 0.3710(3) 0.046(2) Uani 1 1 d . . .
S280 S 0.39955(19) 0.29253(11) 0.70442(10) 0.0451(7) Uani 1 1 d . . .
S281 S 0.52462(18) 0.22201(9) 0.81961(9) 0.0380(7) Uani 1 1 d . . .
O290 O 0.7427(6) 0.3277(3) 1.3958(3) 0.053(2) Uani 1 1 d . . .
O291 O 0.7911(5) 0.3924(4) 1.3889(3) 0.060(3) Uani 1 1 d . . .
C290 C 0.7672(8) 0.3568(6) 1.3729(4) 0.054(4) Uani 1 1 d . . .
C291 C 0.7627(9) 0.3445(3) 1.3243(3) 0.071(3) Uani 1 1 d DU . .
C292 C 0.7489(8) 0.3037(2) 1.3060(3) 0.068(3) Uani 1 1 d DU . .
H292 H 0.7424 0.2788 1.3223 0.081 Uiso 1 1 calc R . .
C293 C 0.7457(13) 0.3038(2) 1.2599(3) 0.097(5) Uani 1 1 d DU . .
H293 H 0.7396 0.2794 1.2418 0.116 Uiso 1 1 calc R . .
C294 C 0.7531(8) 0.3476(4) 1.2452(4) 0.058(3) Uani 1 1 d DU . .
S290 S 0.7672(3) 0.38251(14) 1.28613(13) 0.0718(10) Uani 1 1 d DU . .
C295 C 0.7488(9) 0.3554(5) 1.1986(5) 0.065(3) Uani 1 1 d U . .
C296 C 0.7569(11) 0.3991(5) 1.1820(5) 0.074(4) Uani 1 1 d U . .
H296 H 0.7668 0.4235 1.2000 0.088 Uiso 1 1 calc R . .
C297 C 0.7478(11) 0.4003(5) 1.1338(5) 0.074(4) Uani 1 1 d U . .
H297 H 0.7490 0.4252 1.1169 0.088 Uiso 1 1 calc R . .
C298 C 0.7368(9) 0.3569(5) 1.1166(4) 0.062(3) Uani 1 1 d DU . .
S291 S 0.7313(3) 0.31942(14) 1.15601(13) 0.0668(10) Uani 1 1 d U . .
C299 C 0.7339(8) 0.3463(4) 1.0676(4) 0.044(3) Uani 1 1 d D . .
O292 O 0.7139(7) 0.3751(3) 1.0410(4) 0.078(3) Uani 1 1 d . . .
O293 O 0.7445(6) 0.3037(4) 1.0612(3) 0.072(3) Uani 1 1 d . . .
O498 O 0.7326(11) 0.4925(5) 0.3820(7) 0.155(7) Uani 1 1 d U . .
O29F O -0.325(3) 0.5069(11) 0.2882(16) 0.194(16) Uani 0.50 1 d PU . .
O300 O 0.8209(4) -0.1510(2) 0.5191(2) 0.0307(16) Uani 1 1 d . . .
O303 O 0.8162(4) 0.1420(2) 1.0289(2) 0.0307(16) Uani 1 1 d . . .
O307 O 0.2756(4) 0.1812(2) 0.9785(2) 0.0299(16) Uani 1 1 d . . .
O310 O 0.7349(4) 0.3867(2) 1.5423(2) 0.0314(16) Uani 1 1 d . . .
O400 O 0.7251(5) 0.7710(3) 0.5443(3) 0.045(2) Uani 1 1 d . . .
O407 O 0.2224(5) 0.3142(3) 0.9683(2) 0.0400(19) Uani 1 1 d . . .
O408 O 0.4568(5) 0.1134(3) 0.1606(3) 0.046(2) Uani 1 1 d . . .
O470 O -0.0284(6) 0.5029(3) 0.1459(3) 0.089(4) Uani 1 1 d D . .
H47A H 0.0178 0.5164 0.1508 0.134 Uiso 1 1 calc R . .
C470 C -0.0386(6) 0.4788(3) 0.1847(3) 0.129(9) Uani 1 1 d RD . .
H47B H -0.0103 0.4940 0.2107 0.193 Uiso 1 1 calc R . .
H47C H -0.0127 0.4507 0.1839 0.193 Uiso 1 1 calc R . .
H47D H -0.0997 0.4757 0.1855 0.193 Uiso 1 1 calc R . .
O480 O 0.3268(4) 0.9572(2) 0.4216(2) 0.0309(16) Uani 1 1 d . . .
O481 O 0.6595(5) 0.7537(3) 0.0573(3) 0.050(2) Uani 1 1 d . . .
O483 O 0.5256(7) -0.0103(3) 0.0225(3) 0.068(3) Uani 1 1 d . . .
O484 O 0.6748(8) 0.6558(3) 0.5456(3) 0.078(3) Uani 1 1 d . . .
O485 O 0.7300(6) 0.0643(3) 0.0551(3) 0.059(2) Uani 1 1 d . . .
O491 O 0.0669(10) 0.0999(5) 0.5029(5) 0.127(5) Uani 1 1 d U . .
O492 O -0.0258(9) 0.1666(5) 0.5155(5) 0.135(6) Uani 1 1 d U . .
O494 O 0.8456(9) 0.2053(4) 0.5463(4) 0.097(4) Uani 1 1 d U . .
O496 O 0.3532(7) 0.9562(4) 0.9911(4) 0.090(4) Uani 1 1 d . . .
O497 O 0.7467(8) 0.7728(4) 0.1417(4) 0.090(4) Uani 1 1 d U . .
O450 O 0.6584(6) 0.0445(3) 0.8731(3) 0.051(2) Uani 1 1 d . . .
C450 C 0.6252(8) 0.0735(4) 0.8496(4) 0.041(3) Uani 1 1 d . . .
H450 H 0.6270 0.1011 0.8620 0.049 Uiso 1 1 calc R . .
N450 N 0.5860(6) 0.0696(3) 0.8072(3) 0.042(2) Uani 1 1 d . . .
C451 C 0.5835(11) 0.0288(5) 0.7847(5) 0.075(5) Uani 1 1 d . . .
H45A H 0.6231 0.0089 0.8021 0.113 Uiso 1 1 calc R . .
H45B H 0.6004 0.0330 0.7564 0.113 Uiso 1 1 calc R . .
H45C H 0.5252 0.0173 0.7804 0.113 Uiso 1 1 calc R . .
C452 C 0.5467(10) 0.1068(5) 0.7823(5) 0.068(4) Uani 1 1 d . . .
H45D H 0.4844 0.1033 0.7756 0.102 Uiso 1 1 calc R . .
H45E H 0.5689 0.1091 0.7552 0.102 Uiso 1 1 calc R . .
H45F H 0.5610 0.1327 0.7995 0.102 Uiso 1 1 calc R . .
O500 O 0.8162(6) 0.5057(3) 0.0252(3) 0.047(2) Uani 1 1 d . . .
C500 C 0.8624(11) 0.4746(5) 0.0431(5) 0.067(4) Uani 1 1 d . . .
H500 H 0.8919 0.4786 0.0720 0.080 Uiso 1 1 calc R . .
N500 N 0.8724(8) 0.4362(4) 0.0238(4) 0.061(3) Uani 1 1 d . . .
C501 C 0.8285(11) 0.4270(5) -0.0235(6) 0.084(5) Uani 1 1 d . . .
H50A H 0.7933 0.4514 -0.0351 0.127 Uiso 1 1 calc R . .
H50B H 0.7922 0.4017 -0.0242 0.127 Uiso 1 1 calc R . .
H50C H 0.8724 0.4219 -0.0412 0.127 Uiso 1 1 calc R . .
C502 C 0.9269(10) 0.4018(5) 0.0454(5) 0.076(5) Uani 1 1 d . . .
H50D H 0.9740 0.3966 0.0297 0.115 Uiso 1 1 calc R . .
H50E H 0.8928 0.3759 0.0454 0.115 Uiso 1 1 calc R . .
H50F H 0.9504 0.4101 0.0753 0.115 Uiso 1 1 calc R . .
O510 O 0.0725(6) 0.2699(3) 0.8416(3) 0.061(3) Uani 1 1 d . . .
C510 C 0.0441(9) 0.2518(6) 0.8050(6) 0.073(5) Uani 1 1 d . . .
H510 H 0.0785 0.2520 0.7833 0.087 Uiso 1 1 calc R . .
N510 N -0.0383(7) 0.2313(4) 0.7960(3) 0.054(3) Uani 1 1 d . . .
C511 C -0.0959(11) 0.2312(6) 0.8264(6) 0.090(6) Uani 1 1 d . . .
H51A H -0.0855 0.2564 0.8450 0.136 Uiso 1 1 calc R . .
H51B H -0.0864 0.2056 0.8444 0.136 Uiso 1 1 calc R . .
H51C H -0.1552 0.2316 0.8106 0.136 Uiso 1 1 calc R . .
C512 C -0.0681(10) 0.2135(6) 0.7520(5) 0.075(5) Uani 1 1 d . . .
H51D H -0.0686 0.1824 0.7536 0.113 Uiso 1 1 calc R . .
H51E H -0.0293 0.2225 0.7328 0.113 Uiso 1 1 calc R . .
H51F H -0.1261 0.2238 0.7405 0.113 Uiso 1 1 calc R . .
O520 O 0.3230(6) 0.2133(3) 0.3844(3) 0.050(2) Uani 1 1 d . . .
C520 C 0.3206(8) 0.2045(5) 0.3456(5) 0.053(3) Uani 1 1 d . . .
H520 H 0.3206 0.1754 0.3379 0.064 Uiso 1 1 calc R . .
N520 N 0.3181(7) 0.2337(3) 0.3128(3) 0.047(3) Uani 1 1 d . . .
C521 C 0.3117(13) 0.2811(5) 0.3215(5) 0.088(6) Uani 1 1 d . . .
H52A H 0.3276 0.2864 0.3528 0.132 Uiso 1 1 calc R . .
H52B H 0.2528 0.2907 0.3112 0.132 Uiso 1 1 calc R . .
H52C H 0.3507 0.2966 0.3063 0.132 Uiso 1 1 calc R . .
C522 C 0.3146(9) 0.2205(6) 0.2679(4) 0.067(4) Uani 1 1 d . . .
H52D H 0.3168 0.1894 0.2665 0.101 Uiso 1 1 calc R . .
H52E H 0.3636 0.2325 0.2571 0.101 Uiso 1 1 calc R . .
H52F H 0.2613 0.2307 0.2501 0.101 Uiso 1 1 calc R . .
O530 O 0.1689(19) 0.6981(8) 0.6333(9) 0.211(11) Uani 1 1 d U . .
C530 C 0.2174(16) 0.6696(9) 0.6483(9) 0.119(7) Uani 1 1 d U . .
H530 H 0.2526 0.6727 0.6760 0.143 Uiso 1 1 calc R . .
N530 N 0.2212(15) 0.6318(6) 0.6242(7) 0.133(6) Uani 1 1 d U . .
C531 C 0.169(2) 0.6321(9) 0.5753(9) 0.213(13) Uani 1 1 d U . .
H53A H 0.1860 0.6569 0.5600 0.320 Uiso 1 1 calc R . .
H53B H 0.1074 0.6336 0.5756 0.320 Uiso 1 1 calc R . .
H53C H 0.1815 0.6061 0.5605 0.320 Uiso 1 1 calc R . .
C532 C 0.2734(15) 0.5938(8) 0.6450(9) 0.153(9) Uani 1 1 d U . .
H53D H 0.2520 0.5677 0.6296 0.229 Uiso 1 1 calc R . .
H53E H 0.2679 0.5915 0.6755 0.229 Uiso 1 1 calc R . .
H53F H 0.3338 0.5978 0.6431 0.229 Uiso 1 1 calc R . .
O600 O 0.5781(6) 0.0490(3) 0.1995(3) 0.082(3) Uani 1 1 d D . .
H60Z H 0.5435 0.0624 0.2116 0.123 Uiso 1 1 calc R . .
C600 C 0.6596(6) 0.0714(3) 0.2060(3) 0.115(8) Uani 1 1 d RD . .
H60A H 0.6571 0.0961 0.2248 0.172 Uiso 1 1 calc R . .
H60B H 0.6713 0.0810 0.1779 0.172 Uiso 1 1 calc R . .
H60C H 0.7054 0.0523 0.2196 0.172 Uiso 1 1 calc R . .
O601 O 0.3094(10) 0.6533(4) 0.4701(6) 0.096(5) Uani 0.75 1 d PU A 1
O60B O 0.294(4) 0.6274(14) 0.5325(16) 0.100(16) Uani 0.25 1 d PU B 2
O605 O 0.8949(13) 0.4332(5) 0.6636(5) 0.076(5) Uani 0.66 1 d P C 1
O60F O 0.927(2) 0.4373(10) 0.7025(13) 0.078(9) Uani 0.34 1 d P D 2
O615 O 0.354(3) 0.9152(14) 0.3437(11) 0.150(14) Uani 0.50 1 d PU E 1
O616 O 0.4541(11) 0.3855(5) 0.6401(4) 0.043(4) Uani 0.50 1 d PU F 1
O61F O 0.290(2) 0.9237(12) 0.3325(10) 0.121(11) Uani 0.50 1 d PU G 2
O61G O 0.401(2) 0.8672(12) 0.3162(12) 0.155(13) Uani 0.50 1 d PU H 2
O625 O 0.0675(13) 0.2173(6) 0.6769(6) 0.066(6) Uani 0.66 1 d P I 1
O62F O 0.048(4) 0.190(2) 0.665(2) 0.17(3) Uani 0.34 1 d PU J 2
O490 O 0.4070(11) 0.5004(5) 1.3591(6) 0.139(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
O283 La1 O10 74.3(3) . .
O283 La1 O2 110.9(2) . .
O10 La1 O2 66.4(2) . .
O283 La1 O6 110.3(2) . .
O10 La1 O6 134.6(2) . .
O2 La1 O6 137.9(2) . .
O283 La1 O4 147.7(2) . .
O10 La1 O4 130.7(2) . .
O2 La1 O4 71.9(2) . .
O6 La1 O4 68.9(2) . .
O283 La1 O300 132.6(3) . .
O10 La1 O300 68.6(2) . .
O2 La1 O300 80.2(2) . .
O6 La1 O300 78.5(2) . .
O4 La1 O300 79.7(2) . .
O283 La1 O8 73.8(3) . .
O10 La1 O8 70.0(2) . .
O2 La1 O8 132.3(2) . .
O6 La1 O8 68.5(2) . .
O4 La1 O8 129.6(2) . .
O300 La1 O8 66.5(2) . .
O283 La1 O261 75.1(3) . .
O10 La1 O261 112.0(3) . .
O2 La1 O261 70.7(2) . .
O6 La1 O261 112.7(3) . .
O4 La1 O261 75.9(3) . .
O300 La1 O261 146.5(2) . .
O8 La1 O261 146.8(2) . .
O283 La1 O260 71.7(3) . .
O10 La1 O260 144.9(2) . .
O2 La1 O260 118.5(2) . .
O6 La1 O260 67.7(2) . .
O4 La1 O260 78.8(2) . .
O300 La1 O260 144.7(2) . .
O8 La1 O260 108.1(2) . .
O261 La1 O260 50.1(2) . .
O283 La1 C260 67.8(3) . .
O10 La1 C260 128.4(3) . .
O2 La1 C260 95.9(3) . .
O6 La1 C260 91.7(3) . .
O4 La1 C260 79.9(3) . .
O300 La1 C260 159.4(3) . .
O8 La1 C260 126.8(3) . .
O261 La1 C260 25.5(3) . .
O260 La1 C260 25.1(3) . .
O14 La2 O203 95.6(2) . .
O14 La2 O20 139.4(2) . .
O203 La2 O20 81.0(2) . .
O14 La2 O12 71.3(2) . .
O203 La2 O12 73.8(2) . .
O20 La2 O12 68.9(2) . .
O14 La2 O16 69.2(2) . .
O203 La2 O16 139.7(2) . .
O20 La2 O16 134.9(2) . .
O12 La2 O16 129.4(2) . .
O14 La2 O18 134.8(2) . .
O203 La2 O18 128.7(2) . .
O20 La2 O18 67.1(2) . .
O12 La2 O18 124.3(2) . .
O16 La2 O18 70.2(2) . .
O14 La2 O280 73.9(2) . .
O203 La2 O280 72.3(2) . .
O20 La2 O280 139.9(2) . .
O12 La2 O280 127.9(2) . .
O16 La2 O280 67.6(2) . .
O18 La2 O280 107.7(2) . .
O14 La2 O303 70.8(2) . .
O203 La2 O303 141.6(2) . .
O20 La2 O303 86.9(2) . .
O12 La2 O303 67.8(2) . .
O16 La2 O303 70.1(2) . .
O18 La2 O303 77.4(2) . .
O280 La2 O303 132.1(2) . .
O14 La2 O281 123.7(2) . .
O203 La2 O281 74.9(2) . .
O20 La2 O281 94.7(2) . .
O12 La2 O281 146.5(2) . .
O16 La2 O281 83.1(2) . .
O18 La2 O281 69.2(2) . .
O280 La2 O281 50.1(2) . .
O303 La2 O281 142.7(2) . .
O14 La2 C280 98.7(3) . .
O203 La2 C280 72.0(3) . .
O20 La2 C280 118.0(3) . .
O12 La2 C280 143.2(2) . .
O16 La2 C280 73.8(3) . .
O18 La2 C280 88.4(3) . .
O280 La2 C280 24.9(3) . .
O303 La2 C280 143.9(2) . .
O281 La2 C280 25.1(3) . .
O210 La3 O26 94.4(2) . .
O210 La3 O28 136.3(2) . .
O26 La3 O28 70.6(2) . .
O210 La3 O22 84.5(3) . .
O26 La3 O22 135.7(2) . .
O28 La3 O22 135.0(2) . .
O210 La3 O24 70.2(2) . .
O26 La3 O24 69.8(2) . .
O28 La3 O24 133.5(2) . .
O22 La3 O24 68.3(2) . .
O210 La3 O30 127.5(2) . .
O26 La3 O30 136.5(2) . .
O28 La3 O30 70.5(2) . .
O22 La3 O30 68.0(2) . .
O24 La3 O30 129.9(2) . .
O210 La3 O307 138.4(2) . .
O26 La3 O307 69.0(2) . .
O28 La3 O307 75.5(2) . .
O22 La3 O307 82.7(2) . .
O24 La3 O307 68.2(2) . .
O30 La3 O307 83.0(2) . .
O210 La3 O221 70.1(3) . .
O26 La3 O221 76.6(2) . .
O28 La3 O221 66.6(2) . .
O22 La3 O221 141.4(2) . .
O24 La3 O221 124.7(2) . .
O30 La3 O221 104.8(2) . .
O307 La3 O221 135.4(2) . .
O210 La3 O220 69.9(2) . .
O26 La3 O220 125.9(2) . .
O28 La3 O220 85.9(2) . .
O22 La3 O220 95.3(2) . .
O24 La3 O220 138.0(2) . .
O30 La3 O220 69.3(2) . .
O307 La3 O220 150.6(2) . .
O221 La3 O220 49.3(2) . .
O210 La3 C220 65.8(3) . .
O26 La3 C220 100.5(3) . .
O28 La3 C220 76.7(2) . .
O22 La3 C220 118.7(3) . .
O24 La3 C220 134.0(2) . .
O30 La3 C220 88.8(3) . .
O307 La3 C220 152.2(2) . .
O221 La3 C220 24.0(2) . .
O220 La3 C220 25.5(2) . .
O213 La4 O40 112.4(3) . .
O213 La4 O36 71.9(3) . .
O40 La4 O36 136.0(2) . .
O213 La4 O32 139.0(2) . .
O40 La4 O32 69.2(2) . .
O36 La4 O32 137.3(2) . .
O213 La4 O290 71.8(3) . .
O40 La4 O290 120.9(3) . .
O36 La4 O290 102.4(3) . .
O32 La4 O290 73.4(2) . .
O213 La4 O38 76.7(2) . .
O40 La4 O38 70.2(2) . .
O36 La4 O38 68.5(2) . .
O32 La4 O38 134.3(2) . .
O290 La4 O38 148.4(2) . .
O213 La4 O34 114.0(3) . .
O40 La4 O34 132.7(2) . .
O36 La4 O34 69.0(2) . .
O32 La4 O34 70.4(2) . .
O290 La4 O34 67.6(3) . .
O38 La4 O34 129.4(2) . .
O213 La4 O291 68.8(3) . .
O40 La4 O291 76.5(3) . .
O36 La4 O291 137.1(3) . .
O32 La4 O291 72.2(2) . .
O290 La4 O291 49.0(3) . .
O38 La4 O291 116.8(3) . .
O34 La4 O291 112.8(3) . .
O213 La4 O310 144.9(2) . .
O40 La4 O310 70.8(2) . .
O36 La4 O310 82.4(2) . .
O32 La4 O310 75.9(2) . .
O290 La4 O310 138.7(3) . .
O38 La4 O310 71.8(2) . .
O34 La4 O310 76.5(2) . .
O291 La4 O310 140.6(3) . .
O213 La4 C290 63.6(3) . .
O40 La4 C290 100.6(4) . .
O36 La4 C290 118.3(4) . .
O32 La4 C290 75.6(3) . .
O290 La4 C290 25.0(4) . .
O38 La4 C290 132.3(4) . .
O34 La4 C290 92.1(4) . .
O291 La4 C290 24.8(4) . .
O310 La4 C290 151.4(3) . .
N10 Cu1 O1 173.6(4) . .
N10 Cu1 O2 90.5(3) . .
O1 Cu1 O2 84.2(3) . .
N10 Cu1 N9 82.0(3) . .
O1 Cu1 N9 103.2(3) . .
O2 Cu1 N9 172.5(3) . .
N2 Cu2 O4 94.2(3) . .
N2 Cu2 O3 160.6(4) . .
O4 Cu2 O3 84.2(3) . .
N2 Cu2 N1 82.5(3) . .
O4 Cu2 N1 173.0(3) . .
O3 Cu2 N1 96.9(3) . .
N2 Cu2 O200 96.0(3) . .
O4 Cu2 O200 94.9(3) . .
O3 Cu2 O200 103.4(3) . .
N1 Cu2 O200 91.5(3) . .
N4 Cu3 O6 93.1(3) . .
N4 Cu3 O5 174.3(3) . .
O6 Cu3 O5 85.5(3) . .
N4 Cu3 N3 82.8(4) . .
O6 Cu3 N3 175.9(4) . .
O5 Cu3 N3 98.6(4) . .
N6 Cu4 O8 92.4(3) . .
N6 Cu4 O7 169.7(4) . .
O8 Cu4 O7 83.8(3) . .
N6 Cu4 N5 82.6(4) . .
O8 Cu4 N5 173.9(3) . .
O7 Cu4 N5 100.5(3) . .
N6 Cu4 O282 99.4(3) . .
O8 Cu4 O282 89.5(3) . .
O7 Cu4 O282 90.2(3) . .
N5 Cu4 O282 94.8(3) . .
N8 Cu5 O10 93.1(3) . .
N8 Cu5 O9 167.5(4) . .
O10 Cu5 O9 85.6(3) . .
N8 Cu5 N7 81.5(3) . .
O10 Cu5 N7 172.4(3) . .
O9 Cu5 N7 98.5(3) . .
N20 Cu6 O12 92.0(3) . .
N20 Cu6 O11 167.2(3) . .
O12 Cu6 O11 83.9(3) . .
N20 Cu6 N19 82.1(4) . .
O12 Cu6 N19 173.1(3) . .
O11 Cu6 N19 101.1(3) . .
N20 Cu6 O202 100.2(3) . .
O12 Cu6 O202 91.7(3) . .
O11 Cu6 O202 92.1(3) . .
N19 Cu6 O202 93.0(3) . .
N12 Cu7 O14 92.6(3) . .
N12 Cu7 O13 169.1(3) . .
O14 Cu7 O13 83.7(3) . .
N12 Cu7 N11 82.8(3) . .
O14 Cu7 N11 174.8(3) . .
O13 Cu7 N11 100.3(3) . .
N12 Cu7 O450 100.2(3) . .
O14 Cu7 O450 93.1(3) . .
O13 Cu7 O450 90.3(3) . .
N11 Cu7 O450 90.1(3) . .
N14 Cu8 O16 93.2(3) . .
N14 Cu8 O15 172.6(3) . .
O16 Cu8 O15 84.3(3) . .
N14 Cu8 N13 80.9(3) . .
O16 Cu8 N13 164.6(3) . .
O15 Cu8 N13 103.2(3) . .
N16 Cu9 O17 168.5(3) . .
N16 Cu9 O18 94.2(3) . .
O17 Cu9 O18 84.7(3) . .
N16 Cu9 N15 83.2(3) . .
O17 Cu9 N15 94.8(3) . .
O18 Cu9 N15 164.4(4) . .
N18 Cu10 O20 90.0(3) . .
N18 Cu10 O19 176.1(3) . .
O20 Cu10 O19 86.2(3) . .
N18 Cu10 N17 83.1(3) . .
O20 Cu10 N17 167.9(3) . .
O19 Cu10 N17 100.8(3) . .
N30 Cu11 O22 91.6(3) . .
N30 Cu11 O21 169.2(4) . .
O22 Cu11 O21 85.2(3) . .
N30 Cu11 N29 81.9(4) . .
O22 Cu11 N29 172.0(4) . .
O21 Cu11 N29 100.4(3) . .
N22 Cu12 O24 91.8(3) . .
N22 Cu12 O23 175.2(3) . .
O24 Cu12 O23 86.6(3) . .
N22 Cu12 N21 82.1(4) . .
O24 Cu12 N21 171.5(3) . .
O23 Cu12 N21 99.0(4) . .
N24 Cu13 O26 91.9(3) . .
N24 Cu13 O25 166.0(3) . .
O26 Cu13 O25 84.8(3) . .
N24 Cu13 N23 82.0(4) . .
O26 Cu13 N23 172.5(3) . .
O25 Cu13 N23 100.1(3) . .
N24 Cu13 O407 93.2(3) . .
O26 Cu13 O407 98.9(3) . .
O25 Cu13 O407 100.7(3) . .
N23 Cu13 O407 85.8(3) . .
N26 Cu14 O27 178.1(3) . .
N26 Cu14 O28 94.6(3) . .
O27 Cu14 O28 85.7(3) . .
N26 Cu14 N25 81.8(3) . .
O27 Cu14 N25 98.2(3) . .
O28 Cu14 N25 172.6(3) . .
N28 Cu15 O29 158.8(3) . .
N28 Cu15 O30 93.6(3) . .
O29 Cu15 O30 85.8(3) . .
N28 Cu15 N27 81.4(3) . .
O29 Cu15 N27 98.6(3) . .
O30 Cu15 N27 175.0(3) . .
N40 Cu16 O32 93.2(3) . .
N40 Cu16 O31 173.0(4) . .
O32 Cu16 O31 84.8(3) . .
N40 Cu16 N39 83.1(4) . .
O32 Cu16 N39 173.9(3) . .
O31 Cu16 N39 99.4(3) . .
N32 Cu17 O33 171.7(4) . .
N32 Cu17 O34 95.1(3) . .
O33 Cu17 O34 85.4(3) . .
N32 Cu17 N31 82.4(4) . .
O33 Cu17 N31 96.9(4) . .
O34 Cu17 N31 177.2(4) . .
N34 Cu18 O36 92.3(3) . .
N34 Cu18 O35 175.0(4) . .
O36 Cu18 O35 85.5(3) . .
N34 Cu18 N33 81.7(4) . .
O36 Cu18 N33 170.2(4) . .
O35 Cu18 N33 101.2(3) . .
N36 Cu19 O37 177.8(4) . .
N36 Cu19 O38 93.1(3) . .
O37 Cu19 O38 85.1(3) . .
N36 Cu19 N35 82.4(4) . .
O37 Cu19 N35 99.5(3) . .
O38 Cu19 N35 173.2(3) . .
N38 Cu20 O40 93.5(3) . .
N38 Cu20 O39 171.6(4) . .
O40 Cu20 O39 83.5(3) . .
N38 Cu20 N37 82.4(4) . .
O40 Cu20 N37 174.9(3) . .
O39 Cu20 N37 100.1(4) . .
N38 Cu20 O223 89.8(3) . 2_658
O40 Cu20 O223 97.6(3) . 2_658
O39 Cu20 O223 98.4(3) . 2_658
N37 Cu20 O223 85.5(3) . 2_658
C1 O1 Cu1 107.7(6) . .
N2 O2 Cu1 109.3(5) . .
N2 O2 La1 117.2(5) . .
Cu1 O2 La1 118.6(3) . .
C9 O3 Cu2 108.2(6) . .
N4 O4 Cu2 107.9(5) . .
N4 O4 La1 114.7(5) . .
Cu2 O4 La1 118.6(3) . .
C17 O5 Cu3 107.5(6) . .
N6 O6 Cu3 107.5(5) . .
N6 O6 La1 113.0(5) . .
Cu3 O6 La1 116.6(3) . .
C25 O7 Cu4 106.8(6) . .
N8 O8 Cu4 110.2(5) . .
N8 O8 La1 120.7(5) . .
Cu4 O8 La1 113.9(3) . .
C33 O9 Cu5 106.1(6) . .
N10 O10 Cu5 108.1(5) . .
N10 O10 La1 119.2(5) . .
Cu5 O10 La1 125.4(3) . .
C41 O11 Cu6 104.2(6) . .
N12 O12 Cu6 106.8(5) . .
N12 O12 La2 120.5(5) . .
Cu6 O12 La2 118.2(3) . .
C49 O13 Cu7 107.8(6) . .
N14 O14 Cu7 109.3(5) . .
N14 O14 La2 124.4(5) . .
Cu7 O14 La2 125.4(3) . .
C57 O15 Cu8 107.9(6) . .
N16 O16 Cu8 109.7(5) . .
N16 O16 La2 114.2(5) . .
Cu8 O16 La2 118.5(3) . .
C65 O17 Cu9 107.4(6) . .
N18 O18 Cu9 106.2(5) . .
N18 O18 La2 114.2(5) . .
Cu9 O18 La2 117.7(3) . .
C73 O19 Cu10 106.5(6) . .
N20 O20 Cu10 108.1(5) . .
N20 O20 La2 117.3(5) . .
Cu10 O20 La2 122.6(3) . .
C81 O21 Cu11 107.8(6) . .
N22 O22 Cu11 110.2(5) . .
N22 O22 La3 120.6(5) . .
Cu11 O22 La3 116.5(3) . .
C89 O23 Cu12 105.9(6) . .
N24 O24 Cu12 108.0(5) . .
N24 O24 La3 120.1(5) . .
Cu12 O24 La3 124.8(3) . .
C97 O25 Cu13 107.9(6) . .
N26 O26 Cu13 108.2(5) . .
N26 O26 La3 114.8(5) . .
Cu13 O26 La3 124.2(3) . .
C105 O27 Cu14 108.3(6) . .
N28 O28 Cu14 107.2(5) . .
N28 O28 La3 118.9(5) . .
Cu14 O28 La3 109.9(3) . .
C113 O29 Cu15 108.2(7) . .
N30 O30 Cu15 107.2(5) . .
N30 O30 La3 114.7(5) . .
Cu15 O30 La3 120.3(3) . .
C121 O31 Cu16 107.8(7) . .
N32 O32 Cu16 108.9(5) . .
N32 O32 La4 118.1(5) . .
Cu16 O32 La4 114.4(3) . .
C129 O33 Cu17 107.8(7) . .
N34 O34 Cu17 106.7(5) . .
N34 O34 La4 116.1(5) . .
Cu17 O34 La4 115.3(3) . .
C137 O35 Cu18 107.7(6) . .
N36 O36 Cu18 109.1(5) . .
N36 O36 La4 119.2(5) . .
Cu18 O36 La4 120.6(3) . .
C145 O37 Cu19 106.6(6) . .
N38 O38 Cu19 107.8(5) . .
N38 O38 La4 121.3(5) . .
Cu19 O38 La4 120.9(3) . .
C153 O39 Cu20 106.9(7) . .
N40 O40 Cu20 109.3(6) . .
N40 O40 La4 116.9(6) . .
Cu20 O40 La4 121.2(3) . .
C2 N1 Cu2 112.2(6) . .
C1 N2 O2 113.8(8) . .
C1 N2 Cu2 119.4(7) . .
O2 N2 Cu2 126.7(6) . .
C10 N3 Cu3 113.2(7) . .
C9 N4 O4 114.4(8) . .
C9 N4 Cu3 120.1(7) . .
O4 N4 Cu3 125.2(6) . .
C18 N5 Cu4 111.6(6) . .
C17 N6 O6 115.5(9) . .
C17 N6 Cu4 118.6(7) . .
O6 N6 Cu4 125.7(6) . .
C26 N7 Cu5 111.4(6) . .
C25 N8 O8 112.9(8) . .
C25 N8 Cu5 119.7(7) . .
O8 N8 Cu5 126.5(6) . .
C34 N9 Cu1 111.4(6) . .
C33 N10 O10 115.1(8) . .
C33 N10 Cu1 120.5(7) . .
O10 N10 Cu1 123.7(6) . .
C42 N11 Cu7 111.9(6) . .
C41 N12 O12 113.5(7) . .
C41 N12 Cu7 119.8(6) . .
O12 N12 Cu7 126.1(5) . .
C50 N13 Cu8 113.5(6) . .
C49 N14 O14 113.9(8) . .
C49 N14 Cu8 122.3(7) . .
O14 N14 Cu8 123.3(6) . .
C58 N15 Cu9 110.0(7) . .
C57 N16 O16 114.5(8) . .
C57 N16 Cu9 119.2(7) . .
O16 N16 Cu9 126.2(6) . .
C66 N17 Cu10 112.3(6) . .
C65 N18 O18 113.5(8) . .
C65 N18 Cu10 120.0(7) . .
O18 N18 Cu10 126.5(6) . .
C74 N19 Cu6 111.9(6) . .
C73 N20 O20 114.1(8) . .
C73 N20 Cu6 120.9(7) . .
O20 N20 Cu6 124.8(7) . .
C82 N21 Cu12 113.5(7) . .
C81 N22 O22 112.2(8) . .
C81 N22 Cu12 120.3(7) . .
O22 N22 Cu12 127.0(6) . .
C90 N23 Cu13 109.9(6) . .
C89 N24 O24 113.3(8) . .
C89 N24 Cu13 120.7(8) . .
O24 N24 Cu13 125.8(6) . .
C98 N25 Cu14 111.9(6) . .
C97 N26 O26 115.1(8) . .
C97 N26 Cu14 121.1(7) . .
O26 N26 Cu14 123.0(6) . .
C106 N27 Cu15 108.2(6) . .
C105 N28 O28 115.4(8) . .
C105 N28 Cu15 116.1(7) . .
O28 N28 Cu15 125.3(6) . .
C114 N29 Cu11 112.3(6) . .
C113 N30 O30 114.7(9) . .
C113 N30 Cu11 119.3(7) . .
O30 N30 Cu11 125.4(6) . .
C122 N31 Cu17 113.6(8) . .
C121 N32 O32 114.5(9) . .
C121 N32 Cu17 118.8(8) . .
O32 N32 Cu17 124.8(6) . .
C130 N33 Cu18 108.5(6) . .
C129 N34 O34 113.9(8) . .
C129 N34 Cu18 118.7(7) . .
O34 N34 Cu18 126.4(6) . .
C138 N35 Cu19 113.3(6) . .
C137 N36 O36 114.3(8) . .
C137 N36 Cu19 120.7(7) . .
O36 N36 Cu19 125.0(6) . .
C146 N37 Cu20 112.1(6) . .
C145 N38 O38 113.4(8) . .
C145 N38 Cu20 120.6(7) . .
O38 N38 Cu20 125.7(6) . .
C154 N39 Cu16 111.1(6) . .
C153 N40 O40 114.8(9) . .
C153 N40 Cu16 119.8(7) . .
O40 N40 Cu16 125.3(7) . .
N2 C1 O1 123.8(9) . .
N2 C1 C2 117.4(9) . .
O1 C1 C2 118.8(9) . .
C3 C2 C1 111.5(9) . .
C3 C2 N1 110.1(9) . .
C1 C2 N1 108.1(9) . .
C4 C3 C8 121.3(12) . .
C4 C3 C2 120.9(11) . .
C8 C3 C2 117.8(12) . .
C3 C4 C5 118.5(13) . .
C6 C5 C4 117.9(15) . .
C5 C6 C7 125.8(15) . .
C6 C7 C8 115.3(14) . .
C3 C8 C7 120.9(14) . .
O3 C9 N4 124.6(10) . .
O3 C9 C10 120.7(10) . .
N4 C9 C10 114.7(10) . .
N3 C10 C9 108.7(9) . .
N3 C10 C11 111.3(9) . .
C9 C10 C11 110.4(9) . .
C12 C11 C16 121.7(12) . .
C12 C11 C10 119.1(11) . .
C16 C11 C10 119.2(11) . .
C11 C12 C13 119.3(13) . .
C12 C13 C14 119.9(15) . .
C15 C14 C13 120.2(15) . .
C16 C15 C14 119.3(15) . .
C11 C16 C15 119.5(14) . .
N6 C17 O5 122.1(10) . .
N6 C17 C18 116.9(10) . .
O5 C17 C18 120.9(9) . .
N5 C18 C17 109.7(8) . .
N5 C18 C19 110.2(9) . .
C17 C18 C19 110.3(9) . .
C20 C19 C24 120.9(12) . .
C20 C19 C18 120.7(12) . .
C24 C19 C18 118.4(11) . .
C19 C20 C21 119.9(13) . .
C22 C21 C20 118.8(14) . .
C21 C22 C23 120.3(14) . .
C24 C23 C22 120.0(14) . .
C23 C24 C19 119.8(14) . .
O7 C25 N8 124.6(10) . .
O7 C25 C26 120.3(10) . .
N8 C25 C26 115.1(9) . .
C25 C26 N7 109.1(9) . .
C25 C26 C27 112.7(9) . .
N7 C26 C27 110.8(9) . .
C32 C27 C28 116.6(12) . .
C32 C27 C26 122.8(12) . .
C28 C27 C26 120.4(11) . .
C29 C28 C27 121.4(15) . .
C30 C29 C28 118.0(17) . .
C29 C30 C31 121.9(15) . .
C32 C31 C30 118.7(15) . .
C31 C32 C27 123.3(15) . .
O9 C33 N10 124.1(10) . .
O9 C33 C34 120.3(9) . .
N10 C33 C34 115.6(9) . .
C35 C34 N9 113.6(8) . .
C35 C34 C33 112.9(9) . .
N9 C34 C33 108.3(8) . .
C36 C35 C40 117.1(11) . .
C36 C35 C34 122.0(11) . .
C40 C35 C34 120.9(11) . .
C35 C36 C37 120.5(15) . .
C38 C37 C36 121.3(16) . .
C37 C38 C39 119.6(16) . .
C40 C39 C38 120.8(17) . .
C39 C40 C35 120.7(15) . .
O11 C41 N12 124.7(8) . .
O11 C41 C42 120.6(8) . .
N12 C41 C42 114.7(8) . .
C41 C42 N11 109.4(8) . .
C41 C42 C43 110.2(8) . .
N11 C42 C43 110.6(8) . .
C48 C43 C44 119.7(10) . .
C48 C43 C42 121.4(9) . .
C44 C43 C42 118.9(9) . .
C45 C44 C43 119.7(10) . .
C44 C45 C46 120.5(10) . .
C47 C46 C45 120.7(11) . .
C46 C47 C48 119.2(11) . .
C43 C48 C47 120.1(11) . .
N14 C49 O13 125.0(9) . .
N14 C49 C50 114.5(9) . .
O13 C49 C50 120.4(9) . .
C51 C50 N13 112.7(9) . .
C51 C50 C49 111.5(9) . .
N13 C50 C49 108.0(8) . .
C56 C51 C52 118.6(12) . .
C56 C51 C50 121.5(11) . .
C52 C51 C50 119.8(11) . .
C51 C52 C53 119.7(14) . .
C54 C53 C52 120.5(15) . .
C53 C54 C55 120.5(15) . .
C54 C55 C56 119.2(15) . .
C51 C56 C55 121.6(14) . .
N16 C57 O15 122.7(9) . .
N16 C57 C58 115.0(9) . .
O15 C57 C58 122.3(9) . .
C59 C58 C57 118.7(10) . .
C59 C58 N15 108.0(9) . .
C57 C58 N15 109.5(9) . .
C60 C59 C64 119.0(11) . .
C60 C59 C58 122.7(11) . .
C64 C59 C58 118.3(11) . .
C59 C60 C61 120.2(11) . .
C62 C61 C60 120.0(12) . .
C61 C62 C63 122.7(11) . .
C64 C63 C62 117.0(11) . .
C63 C64 C59 121.0(12) . .
O17 C65 N18 124.3(9) . .
O17 C65 C66 120.4(9) . .
N18 C65 C66 115.3(9) . .
C67 C66 N17 115.1(8) . .
C67 C66 C65 109.1(9) . .
N17 C66 C65 108.7(8) . .
C72 C67 C68 118.7(12) . .
C72 C67 C66 120.5(11) . .
C68 C67 C66 120.8(10) . .
C67 C68 C69 123.2(13) . .
C70 C69 C68 116.2(15) . .
C71 C70 C69 123.5(14) . .
C70 C71 C72 119.0(13) . .
C67 C72 C71 119.3(13) . .
O19 C73 N20 124.4(9) . .
O19 C73 C74 121.3(9) . .
N20 C73 C74 114.2(9) . .
N19 C74 C75 113.6(8) . .
N19 C74 C73 110.1(8) . .
C75 C74 C73 110.6(8) . .
C76 C75 C80 117.9(12) . .
C76 C75 C74 120.9(12) . .
C80 C75 C74 121.0(10) . .
C75 C76 C77 122.5(15) . .
C76 C77 C78 119.2(15) . .
C79 C78 C77 120.4(15) . .
C78 C79 C80 119.3(15) . .
C75 C80 C79 120.6(13) . .
O21 C81 N22 123.4(9) . .
O21 C81 C82 122.9(9) . .
N22 C81 C82 113.7(10) . .
N21 C82 C81 109.9(9) . .
N21 C82 C83 111.2(11) . .
C81 C82 C83 113.8(10) . .
C84 C83 C88 119.4(12) . .
C84 C83 C82 120.8(11) . .
C88 C83 C82 119.8(11) . .
C83 C84 C85 121.3(13) . .
C86 C85 C84 118.1(14) . .
C85 C86 C87 121.9(13) . .
C88 C87 C86 118.3(12) . .
C83 C88 C87 120.9(13) . .
N24 C89 O23 125.9(10) . .
N24 C89 C90 114.7(9) . .
O23 C89 C90 119.2(9) . .
N23 C90 C89 109.0(8) . .
N23 C90 C91 110.7(9) . .
C89 C90 C91 116.3(9) . .
C96 C91 C92 119.2(10) . .
C96 C91 C90 120.3(10) . .
C92 C91 C90 120.3(10) . .
C93 C92 C91 120.4(12) . .
C94 C93 C92 118.9(12) . .
C93 C94 C95 122.4(13) . .
C94 C95 C96 118.2(12) . .
C91 C96 C95 120.8(11) . .
O25 C97 N26 123.5(9) . .
O25 C97 C98 121.1(9) . .
N26 C97 C98 115.4(9) . .
N25 C98 C97 108.7(8) . .
N25 C98 C99 110.4(8) . .
C97 C98 C99 109.5(8) . .
C104 C99 C100 117.4(10) . .
C104 C99 C98 120.8(10) . .
C100 C99 C98 121.7(9) . .
C99 C100 C101 119.1(11) . .
C102 C101 C100 124.0(12) . .
C101 C102 C103 117.9(12) . .
C104 C103 C102 117.6(13) . .
C99 C104 C103 123.8(12) . .
N28 C105 O27 123.0(9) . .
N28 C105 C106 117.4(9) . .
O27 C105 C106 119.5(9) . .
C105 C106 N27 108.3(8) . .
C105 C106 C107 111.1(8) . .
N27 C106 C107 110.3(8) . .
C108 C107 C112 117.9(11) . .
C108 C107 C106 121.5(10) . .
C112 C107 C106 120.6(10) . .
C107 C108 C109 121.1(12) . .
C110 C109 C108 118.7(13) . .
C111 C110 C109 122.4(12) . .
C110 C111 C112 118.6(12) . .
C111 C112 C107 121.1(12) . .
O29 C113 N30 124.0(10) . .
O29 C113 C114 119.6(10) . .
N30 C113 C114 116.4(10) . .
C113 C114 C115 113.4(9) . .
C113 C114 N29 108.7(9) . .
C115 C114 N29 113.2(9) . .
C116 C115 C120 116.6(13) . .
C116 C115 C114 121.3(12) . .
C120 C115 C114 122.1(11) . .
C115 C116 C117 121.0(15) . .
C118 C117 C116 122.0(16) . .
C117 C118 C119 118.0(16) . .
C118 C119 C120 120.1(14) . .
C119 C120 C115 122.3(12) . .
O31 C121 N32 124.0(10) . .
O31 C121 C122 120.9(11) . .
N32 C121 C122 115.0(11) . .
N31 C122 C123 112.3(10) . .
N31 C122 C121 108.3(10) . .
C123 C122 C121 111.7(10) . .
C128 C123 C124 119.1(13) . .
C128 C123 C122 119.8(10) . .
C124 C123 C122 121.0(12) . .
C125 C124 C123 120.7(14) . .
C124 C125 C126 120.0(14) . .
C125 C126 C127 120.5(15) . .
C128 C127 C126 118.5(16) . .
C127 C128 C123 121.1(14) . .
O33 C129 N34 124.6(10) . .
O33 C129 C130 120.7(10) . .
N34 C129 C130 114.6(10) . .
C129 C130 C131 109.8(10) . .
C129 C130 N33 108.6(9) . .
C131 C130 N33 110.4(9) . .
C136 C131 C132 119.4(13) . .
C136 C131 C130 120.3(11) . .
C132 C131 C130 120.3(12) . .
C133 C132 C131 116.4(15) . .
C134 C133 C132 126.4(15) . .
C133 C134 C135 116.8(15) . .
C136 C135 C134 119.5(15) . .
C131 C136 C135 121.5(13) . .
O35 C137 N36 123.5(10) . .
O35 C137 C138 121.9(9) . .
N36 C137 C138 114.6(9) . .
N35 C138 C139 111.9(8) . .
N35 C138 C137 108.5(8) . .
C139 C138 C137 112.9(8) . .
C140 C139 C144 117.6(10) . .
C140 C139 C138 121.1(10) . .
C144 C139 C138 121.1(9) . .
C139 C140 C141 121.0(12) . .
C140 C141 C142 119.0(12) . .
C143 C142 C141 120.4(11) . .
C142 C143 C144 120.2(13) . .
C143 C144 C139 121.5(12) . .
O37 C145 N38 125.2(10) . .
O37 C145 C146 120.5(10) . .
N38 C145 C146 114.3(9) . .
N37 C146 C147 112.8(9) . .
N37 C146 C145 109.3(9) . .
C147 C146 C145 111.0(9) . .
C152 C147 C148 114.7(13) . .
C152 C147 C146 124.4(13) . .
C148 C147 C146 120.3(11) . .
C147 C148 C149 120.2(15) . .
C150 C149 C148 121(2) . .
C149 C150 C151 122.2(18) . .
C152 C151 C150 115.5(15) . .
C147 C152 C151 125.5(17) . .
O39 C153 N40 124.3(10) . .
O39 C153 C154 120.0(11) . .
N40 C153 C154 115.6(10) . .
N39 C154 C155 112.7(11) . .
N39 C154 C153 109.0(9) . .
C155 C154 C153 107.1(10) . .
C156 C155 C160 118.1(15) . .
C156 C155 C154 119.8(15) . .
C160 C155 C154 122.1(14) . .
C155 C156 C157 119.5(19) . .
C156 C157 C158 118.5(19) . .
C159 C158 C157 121.3(18) . .
C158 C159 C160 119(2) . .
C159 C160 C155 123.7(18) . .
C200 O200 Cu2 123.2(7) . .
O200 C200 O201 125.9(10) . .
O200 C200 C201 117.7(10) . .
O201 C200 C201 116.4(10) . .
C202 C201 C200 127.4(10) . .
C202 C201 S200 111.4(8) . .
C200 C201 S200 121.2(9) . .
C201 C202 C203 112.1(10) . .
C204 C203 C202 112.9(10) . .
C203 C204 C205 126.7(10) . .
C203 C204 S200 111.2(8) . .
C205 C204 S200 122.1(8) . .
C201 S200 C204 92.3(5) . .
C206 C205 C204 128.8(10) . .
C206 C205 S201 110.7(8) . .
C204 C205 S201 120.5(8) . .
C205 C206 C207 114.1(10) . .
C208 C207 C206 111.9(10) . .
C207 C208 C209 130.1(10) . .
C207 C208 S201 111.2(8) . .
C209 C208 S201 118.7(8) . .
C205 S201 C208 92.1(5) . .
O203 C209 O202 128.0(10) . .
O203 C209 C208 117.0(10) . .
O202 C209 C208 114.9(9) . .
C209 O202 Cu6 120.4(6) . .
C209 O203 La2 147.2(7) . .
C210 O210 La3 156.6(8) . .
O211 C210 O210 124.9(11) . .
O211 C210 C211 120.2(10) . .
O210 C210 C211 114.8(10) . .
C212 C211 C210 129.4(10) . .
C212 C211 S210 111.9(8) . .
C210 C211 S210 118.5(8) . .
C211 C212 C213 113.3(10) . .
C214 C213 C212 112.1(11) . .
C213 C214 C215 127.0(11) . .
C213 C214 S210 110.8(9) . .
C215 C214 S210 122.0(8) . .
C216 C215 C214 126.5(10) . .
C216 C215 S211 111.4(8) . .
C214 C215 S211 122.0(8) . .
C215 C216 C217 112.8(10) . .
C218 C217 C216 112.0(10) . .
C217 C218 C219 128.8(11) . .
C217 C218 S211 112.0(8) . .
C219 C218 S211 119.1(9) . .
O212 C219 O213 125.4(11) . .
O212 C219 C218 117.0(11) . .
O213 C219 C218 117.5(11) . .
C219 O213 La4 146.0(8) . .
C211 S210 C214 92.0(5) . .
C215 S211 C218 91.5(6) . .
C220 O220 La3 92.4(6) . .
C220 O221 La3 94.2(7) . .
O221 C220 O220 123.3(10) . .
O221 C220 C221 119.2(10) . .
O220 C220 C221 117.5(9) . .
O221 C220 La3 61.8(6) . .
O220 C220 La3 62.2(5) . .
C221 C220 La3 170.2(7) . .
C222 C221 C220 128.5(10) . .
C222 C221 S220 111.0(8) . .
C220 C221 S220 120.5(8) . .
C221 C222 C223 113.5(10) . .
C224 C223 C222 112.5(11) . .
C223 C224 C225 128.3(10) . .
C223 C224 S220 110.5(8) . .
C225 C224 S220 121.1(8) . .
C226 C225 C224 127.7(10) . .
C226 C225 S221 111.2(8) . .
C224 C225 S221 121.1(8) . .
C225 C226 C227 112.9(11) . .
C228 C227 C226 112.1(10) . .
C227 C228 C229 126.8(10) . .
C227 C228 S221 112.1(8) . .
C229 C228 S221 121.1(8) . .
O223 C229 O222 125.4(10) . .
O223 C229 C228 118.6(10) . .
O222 C229 C228 116.0(10) . .
C229 O223 Cu20 127.8(7) . 2_648
C221 S220 C224 92.4(5) . .
C228 S221 C225 91.7(5) . .
C260 O260 La1 92.2(7) . .
C260 O261 La1 92.2(7) . .
O260 C260 O261 122.8(10) . .
O260 C260 C261 118.5(10) . .
O261 C260 C261 118.7(11) . .
O260 C260 La1 62.7(6) . .
O261 C260 La1 62.3(6) . .
C261 C260 La1 163.3(8) . .
C262 C261 C260 129.9(11) . .
C262 C261 S260 112.0(9) . .
C260 C261 S260 118.1(9) . .
C261 C262 C263 114.4(12) . .
C262 C263 C264 111.0(11) . .
C263 C264 C265 128.1(11) . .
C263 C264 S260 111.0(9) . .
C265 C264 S260 120.6(9) . .
C266 C265 C264 124.8(11) . .
C266 C265 S261 111.3(8) . .
C264 C265 S261 122.9(9) . .
C267 C266 C265 111.0(11) . .
C268 C267 C266 113.8(11) . .
C267 C268 C269 129.2(11) . .
C267 C268 S261 111.5(9) . .
C269 C268 S261 119.0(9) . .
O262 C269 O263 125.7(11) . .
O262 C269 C268 116.8(12) . .
O263 C269 C268 117.5(11) . .
C261 S260 C264 91.5(5) . .
C265 S261 C268 92.3(6) . .
C280 O280 La2 93.2(6) . .
C280 O281 La2 92.3(6) . .
O280 C280 O281 124.5(10) . .
O280 C280 C281 116.2(10) . .
O281 C280 C281 119.3(10) . .
O280 C280 La2 61.9(5) . .
O281 C280 La2 62.6(6) . .
C281 C280 La2 177.9(8) . .
C282 C281 C280 129.9(11) . .
C282 C281 S281 111.6(9) . .
C280 C281 S281 118.4(8) . .
C281 C282 C283 113.3(13) . .
C284 C283 C282 112.1(12) . .
C283 C284 C285 130.1(11) . .
C283 C284 S281 112.0(9) . .
C285 C284 S281 117.9(9) . .
C286 C285 C284 126.0(10) . .
C286 C285 S280 112.8(8) . .
C284 C285 S280 121.1(9) . .
C285 C286 C287 112.0(11) . .
C288 C287 C286 111.8(11) . .
C287 C288 C289 128.3(11) . 2_656
C287 C288 S280 112.9(8) . .
C289 C288 S280 118.8(9) 2_656 .
O282 C289 O283 125.4(11) . .
O282 C289 C288 119.5(11) . 2_646
O283 C289 C288 115.0(10) . 2_646
C289 O282 Cu4 130.6(8) . .
C289 O283 La1 133.6(7) . .
C288 S280 C285 90.4(6) . .
C281 S281 C284 91.0(6) . .
C290 O290 La4 93.8(8) . .
C290 O291 La4 91.8(8) . .
O291 C290 O290 121.4(12) . .
O291 C290 C291 124.5(14) . .
O290 C290 C291 114.1(14) . .
O291 C290 La4 63.4(7) . .
O290 C290 La4 61.2(7) . .
C291 C290 La4 159.7(9) . .
C292 C291 C290 126.8(11) . .
C292 C291 S290 112.3(5) . .
C290 C291 S290 120.7(9) . .
C291 C292 C293 112.3(5) . .
C292 C293 C294 109.2(6) . .
C293 C294 C295 118.6(12) . .
C293 C294 S290 112.7(5) . .
C295 C294 S290 128.8(10) . .
C294 S290 C291 93.4(3) . .
C294 C295 C296 120.9(14) . .
C294 C295 S291 128.8(12) . .
C296 C295 S291 110.3(12) . .
C295 C296 C297 112.3(14) . .
C298 C297 C296 109.4(14) . .
C297 C298 C299 122.6(13) . .
C297 C298 S291 113.1(11) . .
C299 C298 S291 124.2(11) . .
C298 S291 C295 94.8(8) . .
O292 C299 O293 129.9(12) . .
O292 C299 C298 117.8(12) . .
O293 C299 C298 111.8(11) . .
C450 O450 Cu7 127.4(8) . .
O450 C450 N450 125.9(12) . .
C450 N450 C451 121.1(11) . .
C450 N450 C452 121.0(11) . .
C451 N450 C452 117.8(11) . .
O500 C500 N500 125.3(14) . .
C500 N500 C502 123.4(14) . .
C500 N500 C501 121.4(13) . .
C502 N500 C501 115.2(12) . .
O510 C510 N510 122.0(13) . .
C511 N510 C510 122.5(13) . .
C511 N510 C512 118.9(12) . .
C510 N510 C512 118.3(12) . .
O520 C520 N520 125.2(13) . .
C520 N520 C522 121.4(12) . .
C520 N520 C521 120.9(11) . .
C522 N520 C521 117.5(11) . .
O530 C530 N530 120(3) . .
C530 N530 C532 120(2) . .
C530 N530 C531 116(2) . .
C532 N530 C531 124(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O283 2.440(8) .
La1 O10 2.545(7) .
La1 O2 2.562(7) .
La1 O6 2.571(6) .
La1 O4 2.575(7) .
La1 O300 2.579(7) .
La1 O8 2.596(7) .
La1 O261 2.607(8) .
La1 O260 2.615(7) .
La1 C260 2.942(11) .
La2 O14 2.463(7) .
La2 O203 2.477(7) .
La2 O20 2.537(6) .
La2 O12 2.575(6) .
La2 O16 2.604(7) .
La2 O18 2.606(7) .
La2 O280 2.623(7) .
La2 O303 2.628(7) .
La2 O281 2.637(7) .
La2 C280 2.969(11) .
La3 O210 2.393(8) .
La3 O26 2.514(7) .
La3 O28 2.553(6) .
La3 O22 2.576(7) .
La3 O24 2.578(7) .
La3 O30 2.591(7) .
La3 O307 2.629(7) .
La3 O221 2.661(7) .
La3 O220 2.665(7) .
La3 C220 3.011(11) .
La4 O213 2.462(7) .
La4 O40 2.544(8) .
La4 O36 2.568(7) .
La4 O32 2.568(7) .
La4 O290 2.574(8) .
La4 O38 2.576(7) .
La4 O34 2.596(7) .
La4 O291 2.624(9) .
La4 O310 2.640(7) .
La4 C290 2.933(13) .
Cu1 N10 1.888(9) .
Cu1 O1 1.932(7) .
Cu1 O2 1.935(7) .
Cu1 N9 2.029(8) .
Cu2 N2 1.917(8) .
Cu2 O4 1.957(7) .
Cu2 O3 1.960(7) .
Cu2 N1 2.021(9) .
Cu2 O200 2.291(7) .
Cu3 N4 1.893(9) .
Cu3 O6 1.909(7) .
Cu3 O5 1.935(7) .
Cu3 N3 1.961(9) .
Cu4 N6 1.903(9) .
Cu4 O8 1.908(7) .
Cu4 O7 1.961(8) .
Cu4 N5 2.016(8) .
Cu4 O282 2.428(8) .
Cu5 N8 1.904(9) .
Cu5 O10 1.917(7) .
Cu5 O9 1.968(7) .
Cu5 N7 1.999(9) .
Cu6 N20 1.918(9) .
Cu6 O12 1.933(7) .
Cu6 O11 1.971(7) .
Cu6 N19 2.036(8) .
Cu6 O202 2.267(7) .
Cu7 N12 1.912(8) .
Cu7 O14 1.937(7) .
Cu7 O13 1.957(7) .
Cu7 N11 1.986(8) .
Cu7 O450 2.376(9) .
Cu8 N14 1.893(8) .
Cu8 O16 1.902(7) .
Cu8 O15 1.950(7) .
Cu8 N13 2.007(9) .
Cu9 N16 1.902(8) .
Cu9 O17 1.930(7) .
Cu9 O18 1.947(7) .
Cu9 N15 1.983(9) .
Cu10 N18 1.886(8) .
Cu10 O20 1.904(6) .
Cu10 O19 1.930(7) .
Cu10 N17 1.989(8) .
Cu11 N30 1.909(9) .
Cu11 O22 1.929(7) .
Cu11 O21 1.948(8) .
Cu11 N29 2.016(9) .
Cu12 N22 1.876(9) .
Cu12 O24 1.905(7) .
Cu12 O23 1.923(7) .
Cu12 N21 2.021(9) .
Cu13 N24 1.910(9) .
Cu13 O26 1.935(7) .
Cu13 O25 1.971(7) .
Cu13 N23 2.032(9) .
Cu13 O407 2.384(7) .
Cu14 N26 1.891(8) .
Cu14 O27 1.915(7) .
Cu14 O28 1.931(6) .
Cu14 N25 2.032(8) .
Cu15 N28 1.922(8) .
Cu15 O29 1.930(7) .
Cu15 O30 1.935(7) .
Cu15 N27 2.031(9) .
Cu16 N40 1.883(9) .
Cu16 O32 1.928(7) .
Cu16 O31 1.931(7) .
Cu16 N39 2.025(9) .
Cu17 N32 1.914(9) .
Cu17 O33 1.931(8) .
Cu17 O34 1.937(7) .
Cu17 N31 1.980(10) .
Cu18 N34 1.898(9) .
Cu18 O36 1.911(7) .
Cu18 O35 1.944(7) .
Cu18 N33 1.980(9) .
Cu19 N36 1.880(9) .
Cu19 O37 1.919(7) .
Cu19 O38 1.927(7) .
Cu19 N35 2.016(8) .
Cu20 N38 1.895(9) .
Cu20 O40 1.957(8) .
Cu20 O39 1.970(8) .
Cu20 N37 2.034(9) .
Cu20 O223 2.434(7) 2_658
O1 C1 1.309(13) .
O2 N2 1.395(10) .
O3 C9 1.279(13) .
O4 N4 1.421(10) .
O5 C17 1.310(13) .
O6 N6 1.414(11) .
O7 C25 1.281(12) .
O8 N8 1.388(10) .
O9 C33 1.298(12) .
O10 N10 1.405(10) .
O11 C41 1.291(11) .
O12 N12 1.399(10) .
O13 C49 1.284(12) .
O14 N14 1.405(9) .
O15 C57 1.304(12) .
O16 N16 1.403(10) .
O17 C65 1.271(12) .
O18 N18 1.435(10) .
O19 C73 1.286(12) .
O20 N20 1.399(11) .
O21 C81 1.312(13) .
O22 N22 1.412(11) .
O23 C89 1.310(12) .
O24 N24 1.430(11) .
O25 C97 1.292(12) .
O26 N26 1.427(10) .
O27 C105 1.308(12) .
O28 N28 1.419(10) .
O29 C113 1.278(13) .
O30 N30 1.422(10) .
O31 C121 1.269(14) .
O32 N32 1.368(11) .
O33 C129 1.276(13) .
O34 N34 1.436(11) .
O35 C137 1.289(12) .
O36 N36 1.401(10) .
O37 C145 1.270(12) .
O38 N38 1.387(10) .
O39 C153 1.290(14) .
O40 N40 1.369(10) .
N1 C2 1.517(14) .
N2 C1 1.296(13) .
N3 C10 1.497(15) .
N4 C9 1.302(14) .
N5 C18 1.481(14) .
N6 C17 1.300(13) .
N7 C26 1.506(13) .
N8 C25 1.308(13) .
N9 C34 1.517(13) .
N10 C33 1.307(13) .
N11 C42 1.519(12) .
N12 C41 1.309(12) .
N13 C50 1.496(13) .
N14 C49 1.282(13) .
N15 C58 1.505(14) .
N16 C57 1.293(12) .
N17 C66 1.499(13) .
N18 C65 1.308(13) .
N19 C74 1.491(12) .
N20 C73 1.311(13) .
N21 C82 1.463(16) .
N22 C81 1.359(13) .
N23 C90 1.504(13) .
N24 C89 1.279(13) .
N25 C98 1.497(13) .
N26 C97 1.303(13) .
N27 C106 1.509(13) .
N28 C105 1.286(13) .
N29 C114 1.506(14) .
N30 C113 1.311(14) .
N31 C122 1.501(15) .
N32 C121 1.318(14) .
N33 C130 1.525(14) .
N34 C129 1.305(13) .
N35 C138 1.476(13) .
N36 C137 1.321(13) .
N37 C146 1.470(14) .
N38 C145 1.308(14) .
N39 C154 1.490(15) .
N40 C153 1.307(15) .
C1 C2 1.511(14) .
C2 C3 1.488(17) .
C3 C4 1.329(18) .
C3 C8 1.383(17) .
C4 C5 1.442(19) .
C5 C6 1.31(2) .
C6 C7 1.37(2) .
C7 C8 1.396(19) .
C9 C10 1.516(14) .
C10 C11 1.521(16) .
C11 C12 1.368(17) .
C11 C16 1.395(17) .
C12 C13 1.40(2) .
C13 C14 1.40(2) .
C14 C15 1.40(2) .
C15 C16 1.396(19) .
C17 C18 1.490(15) .
C18 C19 1.528(16) .
C19 C20 1.320(17) .
C19 C24 1.422(18) .
C20 C21 1.433(18) .
C21 C22 1.38(2) .
C22 C23 1.40(2) .
C23 C24 1.35(2) .
C25 C26 1.489(15) .
C26 C27 1.508(16) .
C27 C32 1.373(16) .
C27 C28 1.429(19) .
C28 C29 1.38(2) .
C29 C30 1.38(3) .
C30 C31 1.39(3) .
C31 C32 1.35(2) .
C33 C34 1.517(15) .
C34 C35 1.480(14) .
C35 C36 1.386(16) .
C35 C40 1.400(17) .
C36 C37 1.442(19) .
C37 C38 1.30(3) .
C38 C39 1.40(3) .
C39 C40 1.39(2) .
C41 C42 1.516(14) .
C42 C43 1.542(14) .
C43 C48 1.351(15) .
C43 C44 1.423(14) .
C44 C45 1.373(15) .
C45 C46 1.381(16) .
C46 C47 1.364(16) .
C47 C48 1.436(16) .
C49 C50 1.515(14) .
C50 C51 1.483(15) .
C51 C56 1.339(18) .
C51 C52 1.384(17) .
C52 C53 1.437(19) .
C53 C54 1.31(2) .
C54 C55 1.38(2) .
C55 C56 1.41(2) .
C57 C58 1.503(15) .
C58 C59 1.477(16) .
C59 C60 1.380(17) .
C59 C64 1.409(16) .
C60 C61 1.409(17) .
C61 C62 1.331(18) .
C62 C63 1.415(18) .
C63 C64 1.400(16) .
C65 C66 1.518(14) .
C66 C67 1.497(16) .
C67 C72 1.366(16) .
C67 C68 1.388(17) .
C68 C69 1.413(18) .
C69 C70 1.37(2) .
C70 C71 1.35(2) .
C71 C72 1.455(18) .
C73 C74 1.533(14) .
C74 C75 1.520(15) .
C75 C76 1.365(18) .
C75 C80 1.372(17) .
C76 C77 1.37(2) .
C77 C78 1.38(2) .
C78 C79 1.35(2) .
C79 C80 1.413(18) .
C81 C82 1.510(15) .
C82 C83 1.527(16) .
C83 C84 1.371(17) .
C83 C88 1.371(16) .
C84 C85 1.410(19) .
C85 C86 1.35(2) .
C86 C87 1.40(2) .
C87 C88 1.391(18) .
C89 C90 1.515(16) .
C90 C91 1.533(15) .
C91 C96 1.383(15) .
C91 C92 1.413(16) .
C92 C93 1.391(17) .
C93 C94 1.382(19) .
C94 C95 1.382(18) .
C95 C96 1.413(16) .
C97 C98 1.515(14) .
C98 C99 1.526(14) .
C99 C104 1.368(15) .
C99 C100 1.379(15) .
C100 C101 1.394(17) .
C101 C102 1.318(17) .
C102 C103 1.430(18) .
C103 C104 1.378(17) .
C105 C106 1.496(14) .
C106 C107 1.516(15) .
C107 C108 1.374(16) .
C107 C112 1.404(15) .
C108 C109 1.403(18) .
C109 C110 1.366(19) .
C110 C111 1.355(18) .
C111 C112 1.397(17) .
C113 C114 1.496(14) .
C114 C115 1.503(16) .
C115 C116 1.343(18) .
C115 C120 1.384(17) .
C116 C117 1.39(2) .
C117 C118 1.34(2) .
C118 C119 1.36(2) .
C119 C120 1.370(18) .
C121 C122 1.523(16) .
C122 C123 1.503(16) .
C123 C128 1.366(18) .
C123 C124 1.368(16) .
C124 C125 1.35(2) .
C125 C126 1.35(2) .
C126 C127 1.38(2) .
C127 C128 1.36(2) .
C129 C130 1.477(16) .
C130 C131 1.519(18) .
C131 C136 1.366(19) .
C131 C132 1.394(18) .
C132 C133 1.38(2) .
C133 C134 1.32(2) .
C134 C135 1.40(2) .
C135 C136 1.385(19) .
C137 C138 1.537(15) .
C138 C139 1.527(14) .
C139 C140 1.368(15) .
C139 C144 1.404(15) .
C140 C141 1.384(17) .
C141 C142 1.392(18) .
C142 C143 1.346(18) .
C143 C144 1.353(16) .
C145 C146 1.546(14) .
C146 C147 1.499(16) .
C147 C152 1.353(18) .
C147 C148 1.369(19) .
C148 C149 1.39(2) .
C149 C150 1.27(2) .
C150 C151 1.36(2) .
C151 C152 1.36(2) .
C153 C154 1.525(16) .
C154 C155 1.519(18) .
C155 C156 1.37(2) .
C155 C160 1.38(2) .
C156 C157 1.40(2) .
C157 C158 1.41(3) .
C158 C159 1.34(3) .
C159 C160 1.34(2) .
O200 C200 1.272(13) .
O201 C200 1.275(14) .
C200 C201 1.479(15) .
C201 C202 1.382(16) .
C201 S200 1.710(11) .
C202 C203 1.410(15) .
C203 C204 1.376(15) .
C204 C205 1.458(14) .
C204 S200 1.711(10) .
C205 C206 1.361(15) .
C205 S201 1.713(11) .
C206 C207 1.410(16) .
C207 C208 1.368(15) .
C208 C209 1.503(15) .
C208 S201 1.729(11) .
C209 O203 1.238(12) .
C209 O202 1.264(13) .
O210 C210 1.284(13) .
O211 C210 1.245(14) .
C210 C211 1.494(15) .
C211 C212 1.349(15) .
C211 S210 1.725(10) .
C212 C213 1.430(16) .
C213 C214 1.386(16) .
C214 C215 1.457(15) .
C214 S210 1.730(11) .
C215 C216 1.379(16) .
C215 S211 1.713(11) .
C216 C217 1.419(16) .
C217 C218 1.364(16) .
C218 C219 1.486(16) .
C218 S211 1.732(11) .
C219 O212 1.230(15) .
C219 O213 1.246(14) .
O220 C220 1.296(13) .
O221 C220 1.230(12) .
C220 C221 1.474(15) .
C221 C222 1.375(15) .
C221 S220 1.723(10) .
C222 C223 1.411(15) .
C223 C224 1.392(15) .
C224 C225 1.446(14) .
C224 S220 1.732(11) .
C225 C226 1.371(16) .
C225 S221 1.720(11) .
C226 C227 1.421(16) .
C227 C228 1.363(16) .
C228 C229 1.480(14) .
C228 S221 1.718(10) .
C229 O223 1.274(13) .
C229 O222 1.279(13) .
O223 Cu20 2.434(7) 2_648
O260 C260 1.250(14) .
O261 C260 1.268(14) .
C260 C261 1.487(15) .
C261 C262 1.343(17) .
C261 S260 1.721(11) .
C262 C263 1.404(17) .
C263 C264 1.409(16) .
C264 C265 1.442(15) .
C264 S260 1.724(11) .
C265 C266 1.421(17) .
C265 S261 1.703(12) .
C266 C267 1.417(16) .
C267 C268 1.356(16) .
C268 C269 1.484(16) .
C268 S261 1.731(11) .
C269 O262 1.269(14) .
C269 O263 1.275(15) .
O280 C280 1.254(13) .
O281 C280 1.262(13) .
C280 C281 1.500(15) .
C281 C282 1.365(17) .
C281 S281 1.704(11) .
C282 C283 1.380(17) .
C283 C284 1.367(17) .
C284 C285 1.501(16) .
C284 S281 1.710(11) .
C285 C286 1.357(16) .
C285 S280 1.715(11) .
C286 C287 1.416(15) .
C287 C288 1.360(16) .
C288 C289 1.505(15) 2_656
C288 S280 1.710(11) .
C289 O282 1.247(14) .
C289 O283 1.299(14) .
C289 C288 1.504(15) 2_646
O290 C290 1.244(17) .
O291 C290 1.231(18) .
C290 C291 1.532(16) .
C291 C292 1.378(5) .
C291 S290 1.668(12) .
C292 C293 1.411(5) .
C293 C294 1.433(11) .
C294 C295 1.443(17) .
C294 S290 1.639(14) .
C295 C296 1.45(2) .
C295 S291 1.699(15) .
C296 C297 1.46(2) .
C297 C298 1.44(2) .
C298 C299 1.533(14) .
C298 S291 1.687(14) .
C299 O292 1.210(15) .
C299 O293 1.343(16) .
O470 C470 1.4394 .
O450 C450 1.205(14) .
C450 N450 1.336(15) .
N450 C451 1.433(15) .
N450 C452 1.451(16) .
O500 C500 1.261(18) .
C500 N500 1.346(18) .
N500 C502 1.442(18) .
N500 C501 1.515(19) .
O510 C510 1.260(17) .
C510 N510 1.411(18) .
N510 C511 1.409(16) .
N510 C512 1.455(17) .
O520 C520 1.217(15) .
C520 N520 1.346(16) .
N520 C522 1.429(16) .
N520 C521 1.490(18) .
O530 C530 1.19(3) .
C530 N530 1.39(3) .
N530 C532 1.50(3) .
N530 C531 1.57(3) .
O600 C600 1.4266 .
