#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:33:27 +0100 (jue 24 de mar de 2016) $
#$Revision: 179585 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/50/4505062.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_4505062
loop_
_publ_author_name
'Kou, Hui-Zhong'
'Jiang, Yun-Bo'
'Cui, Ai-Li'
_publ_section_title
;
 Two-Dimensional Coordination Polymers Exhibiting Antiferromagnetic
 Gd(III)−Cu(II) Coupling
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              77
_journal_paper_doi               10.1021/cg049897s
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C12 H20 Cl2 Cu2 K La N2 O16'
_chemical_formula_weight         824.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.8750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.1433(6)
_cell_length_b                   33.3982(11)
_cell_length_c                   18.4415(6)
_cell_measurement_reflns_used    17706
_cell_measurement_temperature    293(2)
_cell_volume                     9798.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '15\\times15 microns'
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            86693
_diffrn_reflns_theta_full        33.49
_diffrn_reflns_theta_max         33.49
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.899
_exptl_absorpt_correction_T_max  1.190
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         9.937
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         36173
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                26336
_reflns_number_total             36173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049897ssi20040322_023716.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4505062
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
La1 La 0.761927(14) 0.091426(6) 0.228014(12) 0.01999(5) Uani 1 1 d .
La2 La 0.759889(13) 0.211607(6) -0.259399(12) 0.01868(4) Uani 1 1 d .
La3 La 0.766807(14) -0.037156(6) 0.718496(12) 0.01917(5) Uani 1 1 d .
La4 La 0.744615(14) -0.162806(6) 0.247263(12) 0.02255(5) Uani 1 1 d .
Cu5 Cu 0.59393(3) 0.099836(13) -0.55045(3) 0.02043(9) Uani 1 1 d .
Cu6 Cu 0.89522(3) 0.228431(13) -0.43903(3) 0.02226(9) Uani 1 1 d .
Cu7 Cu 0.89465(3) -0.143742(13) 1.03001(3) 0.02124(9) Uani 1 1 d .
Cu3 Cu 0.89175(3) -0.017514(13) 0.53187(3) 0.02473(10) Uani 1 1 d .
Cu2 Cu 0.89427(3) 0.108576(13) 0.05356(3) 0.02215(9) Uani 1 1 d .
Cu8 Cu 0.59743(3) -0.146505(13) 0.42208(3) 0.02135(9) Uani 1 1 d .
Cu1 Cu 0.59193(3) -0.025010(14) -0.05465(3) 0.02712(11) Uani 1 1 d .
Cu4 Cu 0.89793(3) -0.273176(13) 0.54165(3) 0.02094(9) Uani 1 1 d .
Cl3 Cl 0.91136(7) -0.21035(3) 1.02975(7) 0.0362(2) Uani 1 1 d .
Cl6 Cl 0.57105(8) 0.03421(3) -0.54930(8) 0.0399(3) Uani 1 1 d .
Cl4 Cl 0.91952(7) -0.33907(3) 0.54304(7) 0.0374(2) Uani 1 1 d .
Cl7 Cl 0.90635(8) 0.16195(3) -0.44800(9) 0.0447(3) Uani 1 1 d .
Cl5 Cl 0.89895(9) -0.08443(3) 0.52058(9) 0.0468(3) Uani 1 1 d .
Cl2 Cl 0.90534(8) 0.04156(3) 0.05167(8) 0.0407(3) Uani 1 1 d .
Cl8 Cl 0.58199(8) -0.21309(3) 0.42502(9) 0.0431(3) Uani 1 1 d .
Cl1 Cl 0.57420(10) -0.08986(4) -0.03653(12) 0.0644(5) Uani 1 1 d .
K1 K 0.74437(6) 0.21581(2) 0.27355(5) 0.02785(17) Uani 1 1 d .
K2 K 0.73625(6) 0.34153(3) -0.23259(6) 0.02938(18) Uani 1 1 d .
K3 K 0.75295(6) 0.08866(3) 0.76549(6) 0.03012(18) Uani 1 1 d .
K4 K 0.76488(6) -0.03194(3) 0.23577(6) 0.0343(2) Uani 1 1 d .
O83 O 0.6753(2) -0.14001(8) 0.53107(17) 0.0310(6) Uani 1 1 d .
O82 O 0.7198(2) -0.09503(9) 0.62645(16) 0.0314(7) Uani 1 1 d .
O74 O 0.8222(2) 0.23947(8) -0.54930(17) 0.0320(7) Uani 1 1 d .
O62 O 0.6760(2) 0.09733(9) -0.6088(2) 0.0386(8) Uani 1 1 d .
O40 O 1.01375(18) -0.25526(8) 0.6206(2) 0.0346(7) Uani 1 1 d .
N6 N 0.61805(18) 0.15854(9) -0.55048(17) 0.0182(5) Uani 1 1 d .
N8 N 0.6062(2) -0.08563(9) 0.42035(18) 0.0199(6) Uani 1 1 d .
O42 O 0.8691(2) -0.26411(9) 0.42628(18) 0.0373(8) Uani 1 1 d .
O44 O 0.8110(2) -0.27517(8) 0.59339(18) 0.0319(7) Uani 1 1 d .
O31 O 0.8190(2) -0.08709(9) 0.82539(17) 0.0382(8) Uani 1 1 d .
O34 O 0.8071(2) -0.14515(9) 1.0818(2) 0.0368(7) Uani 1 1 d .
O20 O 0.8285(2) 0.11714(8) -0.05858(17) 0.0317(7) Uani 1 1 d .
N3 N 0.87844(19) -0.08407(9) 1.03343(17) 0.0185(5) Uani 1 1 d .
O32 O 1.00645(19) -0.12908(9) 1.1230(2) 0.0369(8) Uani 1 1 d .
O22 O 0.9843(2) 0.11351(9) 0.15538(19) 0.0383(8) Uani 1 1 d .
N4 N 0.87533(18) -0.21412(9) 0.54130(17) 0.0181(5) Uani 1 1 d .
O53 O 0.8296(2) -0.00701(8) 0.42109(18) 0.0365(7) Uani 1 1 d .
O25 O 0.79951(18) 0.11541(8) 0.11086(17) 0.0264(6) Uani 1 1 d .
O52 O 0.8053(2) 0.03961(9) 0.33087(17) 0.0335(7) Uani 1 1 d .
C31 C 0.8405(3) -0.09888(12) 0.8941(2) 0.0278(8) Uani 1 1 d .
C21 C 0.8333(3) 0.15215(11) -0.0823(2) 0.0243(7) Uani 1 1 d .
O1 O 0.7174(2) 0.03363(9) 0.14000(17) 0.0336(7) Uani 1 1 d .
O30 O 0.8680(3) -0.13352(9) 0.91676(18) 0.0439(9) Uani 1 1 d .
O56 O 0.80066(19) -0.01284(8) 0.59684(17) 0.0276(6) Uani 1 1 d .
C72 C 0.9748(3) 0.30102(13) -0.3693(3) 0.0360(10) Uani 1 1 d .
H72A H 0.9646 0.3222 -0.3381 0.043 Uiso 1 1 calc R
H72B H 1.0121 0.3115 -0.3935 0.043 Uiso 1 1 calc R
O71 O 0.7673(2) 0.28326(8) -0.31500(17) 0.0290(6) Uani 1 1 d .
O54 O 0.7783(2) 0.03536(9) 0.66844(18) 0.0358(7) Uani 1 1 d .
O70 O 0.80826(17) 0.23447(7) -0.37266(17) 0.0245(5) Uani 1 1 d .
C75 C 0.7982(2) 0.27148(11) -0.3623(2) 0.0212(7) Uani 1 1 d .
C51 C 0.8344(3) 0.02863(11) 0.4007(2) 0.0247(7) Uani 1 1 d .
O51 O 0.9868(2) -0.01474(11) 0.6294(2) 0.0470(9) Uani 1 1 d .
O200 O 0.8922(2) 0.05412(10) 0.2251(2) 0.0424(8) Uani 1 1 d .
O60 O 0.6324(2) 0.10828(9) -0.43336(17) 0.0390(8) Uani 1 1 d .
C42 C 0.9570(2) -0.19425(10) 0.5577(2) 0.0236(7) Uani 1 1 d .
H42A H 0.9549 -0.1671 0.5753 0.028 Uiso 1 1 calc R
H42B H 0.9692 -0.1931 0.5104 0.028 Uiso 1 1 calc R
O64 O 0.47592(18) 0.11851(8) -0.6244(2) 0.0368(8) Uani 1 1 d .
O2 O 0.6761(2) -0.01491(8) 0.05261(18) 0.0357(7) Uani 1 1 d .
O203 O 0.8986(2) 0.12103(10) 0.3212(2) 0.0494(10) Uani 1 1 d .
N1 N 0.6130(2) 0.03354(9) -0.06822(18) 0.0219(6) Uani 1 1 d .
O103 O 0.6193(2) 0.23524(10) -0.3698(2) 0.0400(8) Uani 1 1 d .
O202 O 0.6209(2) 0.12048(11) 0.1292(2) 0.0405(8) Uani 1 1 d .
C25 C 0.7972(2) 0.15225(11) 0.1263(2) 0.0219(7) Uani 1 1 d .
C83 C 0.6796(3) -0.10473(11) 0.5577(2) 0.0236(7) Uani 1 1 d .
O80 O 0.68390(19) -0.14155(8) 0.35663(17) 0.0281(6) Uani 1 1 d .
O304 O 0.8976(2) -0.07113(11) 0.7118(2) 0.0457(9) Uani 1 1 d .
C61 C 0.6714(3) 0.14085(11) -0.4114(2) 0.0257(8) Uani 1 1 d .
O102 O 0.8973(2) 0.24461(9) -0.1740(2) 0.0454(9) Uani 1 1 d .
O41 O 1.08811(19) -0.19990(9) 0.6645(2) 0.0444(9) Uani 1 1 d .
C80 C 0.5225(3) -0.07122(14) 0.3673(3) 0.0473(14) Uani 1 1 d .
H80A H 0.5302 -0.0493 0.3361 0.057 Uiso 1 1 calc R
H80B H 0.4921 -0.0610 0.3984 0.057 Uiso 1 1 calc R
O21 O 0.8019(2) 0.16221(8) -0.15226(16) 0.0306(6) Uani 1 1 d .
O24 O 0.7748(2) 0.16432(9) 0.17952(18) 0.0335(7) Uani 1 1 d .
O303 O 0.6249(2) -0.00645(11) 0.6272(2) 0.0410(8) Uani 1 1 d .
C2 C 0.6799(3) 0.02139(11) 0.0719(2) 0.0249(7) Uani 1 1 d .
C71 C 0.8293(3) 0.27492(11) -0.5710(2) 0.0259(8) Uani 1 1 d .
C55 C 0.7969(2) 0.02377(10) 0.6128(2) 0.0217(7) Uani 1 1 d .
O104 O 0.8891(2) 0.17005(11) -0.2577(2) 0.0466(9) Uani 1 1 d .
C43 C 1.0257(2) -0.21745(11) 0.6204(3) 0.0273(8) Uani 1 1 d .
N5 N 0.88792(19) 0.04355(9) 0.54101(18) 0.0210(6) Uani 1 1 d .
C41 C 0.8294(3) -0.23180(11) 0.4024(2) 0.0263(8) Uani 1 1 d .
O43 O 0.7993(2) -0.22168(9) 0.33244(17) 0.0368(7) Uani 1 1 d .
C85 C 0.6986(2) -0.10513(11) 0.3482(2) 0.0234(7) Uani 1 1 d .
N7 N 0.89397(19) 0.28932(9) -0.43137(18) 0.0201(6) Uani 1 1 d .
C24 C 0.8189(3) 0.18198(11) 0.0748(2) 0.0257(8) Uani 1 1 d .
H24A H 0.7708 0.1851 0.0263 0.031 Uiso 1 1 calc R
H24B H 0.8302 0.2078 0.1007 0.031 Uiso 1 1 calc R
O73 O 1.0757(2) 0.27346(12) -0.2546(2) 0.0510(10) Uani 1 1 d .
C74 C 0.8209(3) 0.30156(11) -0.4124(2) 0.0263(8) Uani 1 1 d .
H74A H 0.7728 0.3053 -0.4607 0.032 Uiso 1 1 calc R
H74B H 0.8331 0.3271 -0.3854 0.032 Uiso 1 1 calc R
O72 O 0.9922(2) 0.23107(10) -0.3414(2) 0.0417(8) Uani 1 1 d .
O100 O 0.6270(2) 0.18900(11) -0.2387(2) 0.0422(8) Uani 1 1 d .
O300 O 0.6446(2) -0.07449(12) 0.7334(2) 0.0560(11) Uani 1 1 d .
O400 O 0.8773(2) -0.18580(11) 0.2249(2) 0.0514(10) Uani 1 1 d .
O61 O 0.7059(2) 0.15118(9) -0.34164(17) 0.0357(7) Uani 1 1 d .
C63 C 0.6875(3) 0.13089(11) -0.6348(2) 0.0254(8) Uani 1 1 d .
C73 C 1.0176(3) 0.26645(14) -0.3165(3) 0.0333(9) Uani 1 1 d .
N2 N 0.89257(19) 0.16979(9) 0.05671(18) 0.0189(6) Uani 1 1 d .
O23 O 1.0671(2) 0.15685(12) 0.23936(19) 0.0461(9) Uani 1 1 d .
C20 C 0.8826(2) 0.18312(10) -0.0229(2) 0.0213(7) Uani 1 1 d .
H20A H 0.9374 0.1868 -0.0259 0.026 Uiso 1 1 calc R
H20B H 0.8532 0.2086 -0.0343 0.026 Uiso 1 1 calc R
C60 C 0.6826(2) 0.16748(12) -0.4728(2) 0.0260(8) Uani 1 1 d .
H60A H 0.6781 0.1953 -0.4597 0.031 Uiso 1 1 calc R
H60B H 0.7381 0.1634 -0.4741 0.031 Uiso 1 1 calc R
O404 O 0.8855(2) -0.14034(11) 0.3603(2) 0.0503(9) Uani 1 1 d .
C50 C 0.8799(2) 0.05894(11) 0.4632(2) 0.0236(7) Uani 1 1 d .
H50A H 0.9353 0.0641 0.4625 0.028 Uiso 1 1 calc R
H50B H 0.8490 0.0840 0.4529 0.028 Uiso 1 1 calc R
O302 O 0.9004(2) -0.00525(11) 0.8143(3) 0.0651(14) Uani 1 1 d .
O403 O 0.6089(2) -0.13039(11) 0.1540(3) 0.0612(13) Uani 1 1 d .
C84 C 0.6728(4) -0.07386(14) 0.3939(3) 0.0450(13) Uani 1 1 d .
H84A H 0.7218 -0.0666 0.4392 0.054 Uiso 1 1 calc R
H84B H 0.6547 -0.0501 0.3616 0.054 Uiso 1 1 calc R
C23 C 1.0111(3) 0.14895(14) 0.1770(3) 0.0305(9) Uani 1 1 d .
C40 C 0.8146(2) -0.20486(11) 0.4626(2) 0.0242(7) Uani 1 1 d .
H40E H 0.8204 -0.1771 0.4503 0.029 Uiso 1 1 calc R
H40F H 0.7579 -0.2088 0.4609 0.029 Uiso 1 1 calc R
O81 O 0.7385(2) -0.09449(9) 0.30731(18) 0.0332(7) Uani 1 1 d .
O84 O 0.4084(2) -0.09311(12) 0.2575(2) 0.0534(11) Uani 1 1 d .
O405 O 0.6185(3) -0.20437(12) 0.2465(2) 0.0545(10) Uani 1 1 d .
C1 C 0.6329(3) 0.05169(11) 0.0092(2) 0.0262(8) Uani 1 1 d .
H1A H 0.5814 0.0597 0.0156 0.031 Uiso 1 1 calc R
H1B H 0.6672 0.0754 0.0141 0.031 Uiso 1 1 calc R
C22 C 0.9726(3) 0.18231(12) 0.1187(2) 0.0300(9) Uani 1 1 d .
H22A H 0.9625 0.2054 0.1459 0.036 Uiso 1 1 calc R
H22B H 1.0121 0.1903 0.0949 0.036 Uiso 1 1 calc R
C35 C 0.8033(3) -0.11242(12) 1.1137(2) 0.0271(8) Uani 1 1 d .
C32 C 0.9634(3) -0.06700(12) 1.0594(3) 0.0318(9) Uani 1 1 d .
H32A H 0.9624 -0.0396 1.0766 0.038 Uiso 1 1 calc R
H32B H 0.9828 -0.0667 1.0163 0.038 Uiso 1 1 calc R
C64 C 0.5381(2) 0.17923(11) -0.5632(3) 0.0269(8) Uani 1 1 d .
H64A H 0.5404 0.2064 -0.5809 0.032 Uiso 1 1 calc R
H64B H 0.5286 0.1805 -0.5145 0.032 Uiso 1 1 calc R
C81 C 0.4709(3) -0.10294(15) 0.3139(3) 0.0342(9) Uani 1 1 d .
O4 O 0.4759(2) -0.01300(12) -0.1249(2) 0.0533(10) Uani 1 1 d .
C33 C 1.0226(3) -0.09173(12) 1.1258(3) 0.0336(10) Uani 1 1 d .
C70 C 0.8838(3) 0.30391(11) -0.5102(2) 0.0248(7) Uani 1 1 d .
H70A H 0.9384 0.3062 -0.5143 0.030 Uiso 1 1 calc R
H70B H 0.8578 0.3302 -0.5189 0.030 Uiso 1 1 calc R
C53 C 1.0095(3) 0.02006(17) 0.6566(3) 0.0410(11) Uani 1 1 d .
C82 C 0.6258(3) -0.07320(12) 0.5020(2) 0.0318(9) Uani 1 1 d .
H82A H 0.5740 -0.0695 0.5111 0.038 Uiso 1 1 calc R
H82B H 0.6556 -0.0479 0.5116 0.038 Uiso 1 1 calc R
C52 C 0.9671(3) 0.05536(14) 0.6055(3) 0.0379(10) Uani 1 1 d .
H52A H 0.9547 0.0757 0.6373 0.046 Uiso 1 1 calc R
H52B H 1.0053 0.0669 0.5835 0.046 Uiso 1 1 calc R
C54 C 0.8129(3) 0.05405(12) 0.5582(3) 0.0289(8) Uani 1 1 d .
H54A H 0.7642 0.0552 0.5097 0.035 Uiso 1 1 calc R
H54B H 0.8206 0.0804 0.5820 0.035 Uiso 1 1 calc R
C44 C 0.8419(2) -0.20523(11) 0.6026(2) 0.0217(7) Uani 1 1 d .
H44A H 0.7993 -0.1845 0.5842 0.026 Uiso 1 1 calc R
H44B H 0.8869 -0.1952 0.6487 0.026 Uiso 1 1 calc R
O33 O 1.0827(2) -0.07524(11) 1.1767(3) 0.0567(12) Uani 1 1 d .
O50 O 1.0654(2) 0.02676(14) 0.7208(2) 0.0592(11) Uani 1 1 d .
C62 C 0.6492(3) 0.16738(11) -0.6132(2) 0.0267(8) Uani 1 1 d .
H62A H 0.6910 0.1885 -0.5961 0.032 Uiso 1 1 calc R
H62B H 0.6030 0.1769 -0.6589 0.032 Uiso 1 1 calc R
C4 C 0.4656(3) 0.0219(2) -0.1539(4) 0.0607(18) Uani 1 1 d .
O85 O 0.4941(2) -0.13890(10) 0.3312(2) 0.0428(9) Uani 1 1 d .
C3 C 0.5355(3) 0.05051(15) -0.1276(3) 0.0421(12) Uani 1 1 d .
H3A H 0.5186 0.0738 -0.1057 0.051 Uiso 1 1 calc R
H3B H 0.5478 0.0593 -0.1723 0.051 Uiso 1 1 calc R
C30 C 0.8268(3) -0.07139(12) 0.9531(2) 0.0327(9) Uani 1 1 d .
H30E H 0.8416 -0.0442 0.9447 0.039 Uiso 1 1 calc R
H30F H 0.7679 -0.0717 0.9463 0.039 Uiso 1 1 calc R
C34 C 0.8400(3) -0.07547(11) 1.0919(2) 0.0272(8) Uani 1 1 d .
H34A H 0.7961 -0.0556 1.0708 0.033 Uiso 1 1 calc R
H34B H 0.8825 -0.0643 1.1385 0.033 Uiso 1 1 calc R
O3 O 0.4000(3) 0.0328(2) -0.2060(4) 0.133(3) Uani 1 1 d U
O5 O 0.6468(2) -0.02896(9) -0.1443(2) 0.0382(8) Uani 1 1 d .
O65 O 0.4036(2) 0.17471(10) -0.6664(2) 0.0484(10) Uani 1 1 d .
O209 O 0.6304(2) 0.06183(12) 0.2425(2) 0.0544(10) Uani 1 1 d .
C45 C 0.8042(2) -0.24204(11) 0.6239(2) 0.0229(7) Uani 1 1 d .
C65 C 0.4663(2) 0.15642(11) -0.6244(3) 0.0287(8) Uani 1 1 d .
C5 C 0.6847(3) 0.03650(12) -0.0939(3) 0.0294(8) Uani 1 1 d .
H5A H 0.7368 0.0358 -0.0485 0.035 Uiso 1 1 calc R
H5B H 0.6821 0.0619 -0.1202 0.035 Uiso 1 1 calc R
O6 O 0.7264(2) 0.00737(9) -0.19118(17) 0.0322(6) Uani 1 1 d .
C6 C 0.6844(3) 0.00259(12) -0.1486(2) 0.0251(7) Uani 1 1 d .
O35 O 0.7738(2) -0.10874(10) 1.1659(2) 0.0386(8) Uani 1 1 d .
O45 O 0.76968(19) -0.23781(9) 0.67233(18) 0.0307(6) Uani 1 1 d .
O75 O 0.7957(2) 0.28643(9) -0.64027(17) 0.0365(7) Uani 1 1 d .
O63 O 0.7256(2) 0.13601(9) -0.68015(18) 0.0334(7) 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'
La La -0.2871 2.4523 '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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 La1 O52 83.52(10) . .
O1 La1 O63 145.23(11) . 1_556
O52 La1 O63 88.66(10) . 1_556
O1 La1 O203 137.46(12) . .
O52 La1 O203 79.34(11) . .
O63 La1 O203 73.10(12) 1_556 .
O1 La1 O209 72.34(12) . .
O52 La1 O209 71.01(12) . .
O63 La1 O209 73.08(12) 1_556 .
O203 La1 O209 134.95(14) . .
O1 La1 O200 70.38(12) . .
O52 La1 O200 70.23(11) . .
O63 La1 O200 137.60(11) 1_556 .
O203 La1 O200 67.22(12) . .
O209 La1 O200 128.19(13) . .
O1 La1 O25 78.76(9) . .
O52 La1 O25 139.24(10) . .
O63 La1 O25 125.48(9) 1_556 .
O203 La1 O25 89.45(12) . .
O209 La1 O25 134.79(11) . .
O200 La1 O25 69.30(10) . .
O1 La1 O202 81.48(11) . .
O52 La1 O202 137.03(11) . .
O63 La1 O202 81.49(11) 1_556 .
O203 La1 O202 135.21(11) . .
O209 La1 O202 66.09(12) . .
O200 La1 O202 138.56(11) . .
O25 La1 O202 75.96(10) . .
O1 La1 O24 123.23(9) . .
O52 La1 O24 150.51(10) . .
O63 La1 O24 75.69(9) 1_556 .
O203 La1 O24 72.30(11) . .
O209 La1 O24 125.45(12) . .
O200 La1 O24 104.93(10) . .
O25 La1 O24 49.80(8) . .
O202 La1 O24 65.92(11) . .
O1 La1 C25 101.91(10) . .
O52 La1 C25 152.77(11) . .
O63 La1 C25 100.40(10) 1_556 .
O203 La1 C25 78.88(12) . .
O209 La1 C25 136.17(12) . .
O200 La1 C25 86.33(11) . .
O25 La1 C25 25.13(9) . .
O202 La1 C25 70.08(11) . .
O24 La1 C25 24.72(9) . .
O1 La1 K4 39.95(7) . .
O52 La1 K4 43.65(7) . .
O63 La1 K4 125.05(7) 1_556 .
O203 La1 K4 111.73(8) . .
O209 La1 K4 67.11(10) . .
O200 La1 K4 61.16(8) . .
O25 La1 K4 109.45(6) . .
O202 La1 K4 113.06(8) . .
O24 La1 K4 159.26(6) . .
C25 La1 K4 134.55(7) . .
O1 La1 K1 150.22(7) . .
O52 La1 K1 123.63(7) . .
O63 La1 K1 40.05(7) 1_556 .
O203 La1 K1 66.55(8) . .
O209 La1 K1 103.03(10) . .
O200 La1 K1 126.86(9) . .
O25 La1 K1 85.48(6) . .
O202 La1 K1 70.19(8) . .
O24 La1 K1 35.68(6) . .
C25 La1 K1 60.37(7) . .
K4 La1 K1 165.06(2) . .
O21 La2 O61 82.93(10) . .
O21 La2 O45 90.34(10) . 2_655
O61 La2 O45 144.95(11) . 2_655
O21 La2 O102 82.39(11) . .
O61 La2 O102 141.00(11) . .
O45 La2 O102 70.95(11) 2_655 .
O21 La2 O100 72.15(11) . .
O61 La2 O100 72.66(11) . .
O45 La2 O100 72.53(10) 2_655 .
O102 La2 O100 134.84(12) . .
O21 La2 O104 68.96(11) . .
O61 La2 O104 72.34(12) . .
O45 La2 O104 136.46(11) 2_655 .
O102 La2 O104 68.68(12) . .
O100 La2 O104 129.88(12) . .
O21 La2 O71 151.70(9) . .
O61 La2 O71 124.25(9) . .
O45 La2 O71 71.75(9) 2_655 .
O102 La2 O71 71.25(10) . .
O100 La2 O71 120.16(11) . .
O104 La2 O71 109.01(11) . .
O21 La2 O70 138.22(10) . .
O61 La2 O70 84.68(10) . .
O45 La2 O70 120.74(9) 2_655 .
O102 La2 O70 82.68(11) . .
O100 La2 O70 139.93(10) . .
O104 La2 O70 69.27(10) . .
O71 La2 O70 49.46(8) . .
O21 La2 O103 136.92(10) . .
O61 La2 O103 75.28(11) . .
O45 La2 O103 87.02(11) 2_655 .
O102 La2 O103 135.94(11) . .
O100 La2 O103 66.08(11) . .
O104 La2 O103 134.35(11) . .
O71 La2 O103 65.67(10) . .
O70 La2 O103 76.55(10) . .
O21 La2 C75 152.51(10) . .
O61 La2 C75 105.99(10) . .
O45 La2 C75 95.75(10) 2_655 .
O102 La2 C75 74.43(11) . .
O100 La2 C75 135.19(11) . .
O104 La2 C75 88.68(11) . .
O71 La2 C75 24.41(9) . .
O70 La2 C75 25.10(9) . .
O103 La2 C75 70.32(10) . .
O21 La2 K3 42.22(7) . 1_554
O61 La2 K3 40.78(7) . 1_554
O45 La2 K3 125.18(7) 2_655 1_554
O102 La2 K3 114.79(8) . 1_554
O100 La2 K3 68.09(9) . 1_554
O104 La2 K3 61.93(9) . 1_554
O71 La2 K3 162.82(6) . 1_554
O70 La2 K3 113.99(6) . 1_554
O103 La2 K3 109.12(8) . 1_554
C75 La2 K3 139.05(7) . 1_554
O21 La2 K2 125.51(7) . .
O61 La2 K2 147.07(7) . .
O45 La2 K2 38.34(7) 2_655 .
O102 La2 K2 66.82(8) . .
O100 La2 K2 98.61(8) . .
O104 La2 K2 129.59(9) . .
O71 La2 K2 33.42(6) . .
O70 La2 K2 82.68(6) . .
O103 La2 K2 72.25(8) . .
C75 La2 K2 57.58(7) . .
K3 La2 K2 163.28(2) 1_554 .
O31 La3 O82 87.09(10) . .
O31 La3 O6 88.74(10) . 1_556
O82 La3 O6 143.95(11) . 1_556
O31 La3 O300 69.61(14) . .
O82 La3 O300 67.91(11) . .
O6 La3 O300 77.08(11) 1_556 .
O31 La3 O302 76.43(13) . .
O82 La3 O302 140.66(12) . .
O6 La3 O302 72.05(13) 1_556 .
O300 La3 O302 134.05(15) . .
O31 La3 O304 71.16(11) . .
O82 La3 O304 71.97(12) . .
O6 La3 O304 139.23(12) 1_556 .
O300 La3 O304 124.15(13) . .
O302 La3 O304 68.95(14) . .
O31 La3 O303 138.89(12) . .
O82 La3 O303 83.00(11) . .
O6 La3 O303 76.89(11) 1_556 .
O300 La3 O303 69.68(13) . .
O302 La3 O303 131.85(12) . .
O304 La3 O303 140.36(11) . .
O31 La3 O54 147.94(11) . .
O82 La3 O54 121.47(9) . .
O6 La3 O54 76.28(10) 1_556 .
O300 La3 O54 131.62(13) . .
O302 La3 O54 72.05(13) . .
O304 La3 O54 102.12(11) . .
O303 La3 O54 65.37(11) . .
O31 La3 O56 138.78(10) . .
O82 La3 O56 77.20(9) . .
O6 La3 O56 125.56(9) 1_556 .
O300 La3 O56 133.88(11) . .
O302 La3 O56 91.99(14) . .
O304 La3 O56 67.77(10) . .
O303 La3 O56 77.16(10) . .
O54 La3 O56 49.43(9) . .
O31 La3 C55 151.19(11) . .
O82 La3 C55 100.00(10) . .
O6 La3 C55 100.72(10) 1_556 .
O300 La3 C55 138.91(13) . .
O302 La3 C55 80.71(14) . .
O304 La3 C55 84.45(10) . .
O303 La3 C55 69.92(11) . .
O54 La3 C55 24.48(10) . .
O56 La3 C55 24.97(9) . .
O31 La3 K2 44.59(8) . 2_645
O82 La3 K2 42.56(7) . 2_645
O6 La3 K2 122.29(7) 1_556 2_645
O300 La3 K2 58.17(10) . 2_645
O302 La3 K2 113.74(9) . 2_645
O304 La3 K2 65.98(8) . 2_645
O303 La3 K2 113.82(8) . 2_645
O54 La3 K2 161.30(7) . 2_645
O56 La3 K2 111.88(6) . 2_645
C55 La3 K2 136.84(7) . 2_645
O31 La3 K3 121.71(7) . .
O82 La3 K3 149.49(7) . .
O6 La3 K3 40.69(7) 1_556 .
O300 La3 K3 110.29(10) . .
O302 La3 K3 63.64(8) . .
O304 La3 K3 123.83(9) . .
O303 La3 K3 68.75(8) . .
O54 La3 K3 35.83(7) . .
O56 La3 K3 85.25(6) . .
C55 La3 K3 60.29(7) . .
K2 La3 K3 162.87(2) 2_645 .
O43 La4 O75 83.68(10) . 2_644
O43 La4 O35 146.87(11) . 1_554
O75 La4 O35 94.25(11) 2_644 1_554
O43 La4 O81 120.12(10) . .
O75 La4 O81 154.84(10) 2_644 .
O35 La4 O81 70.54(10) 1_554 .
O43 La4 O403 142.85(12) . .
O75 La4 O403 80.86(13) 2_644 .
O35 La4 O403 68.20(12) 1_554 .
O81 La4 O403 74.94(12) . .
O43 La4 O405 72.10(13) . .
O75 La4 O405 69.08(12) 2_644 .
O35 La4 O405 137.73(13) 1_554 .
O81 La4 O405 108.38(11) . .
O403 La4 O405 70.85(14) . .
O43 La4 O400 73.52(12) . .
O75 La4 O400 70.86(13) 2_644 .
O35 La4 O400 74.60(11) 1_554 .
O81 La4 O400 121.12(12) . .
O403 La4 O400 130.82(14) . .
O405 La4 O400 129.10(13) . .
O43 La4 O404 72.90(11) . .
O75 La4 O404 135.96(12) 2_644 .
O35 La4 O404 86.59(12) 1_554 .
O81 La4 O404 65.02(11) . .
O403 La4 O404 138.07(12) . .
O405 La4 O404 132.73(13) . .
O400 La4 O404 66.99(13) . .
O43 La4 O80 83.94(10) . .
O75 La4 O80 134.60(10) 2_644 .
O35 La4 O80 118.50(9) 1_554 .
O81 La4 O80 49.38(9) . .
O403 La4 O80 83.32(13) . .
O405 La4 O80 65.53(10) . .
O400 La4 O80 144.22(11) . .
O404 La4 O80 80.13(11) . .
O43 La4 C85 104.06(10) . .
O75 La4 C85 150.74(11) 2_644 .
O35 La4 C85 93.81(10) 1_554 .
O81 La4 C85 24.44(10) . .
O403 La4 C85 76.17(13) . .
O405 La4 C85 86.26(12) . .
O400 La4 C85 138.37(12) . .
O404 La4 C85 72.60(11) . .
O80 La4 C85 25.07(9) . .
O43 La4 K1 41.44(7) . 2_645
O75 La4 K1 42.28(7) 2_644 2_645
O35 La4 K1 129.08(8) 1_554 2_645
O81 La4 K1 159.73(7) . 2_645
O403 La4 K1 114.75(9) . 2_645
O405 La4 K1 62.00(10) . 2_645
O400 La4 K1 67.32(9) . 2_645
O404 La4 K1 107.17(8) . 2_645
O80 La4 K1 112.17(6) . 2_645
C85 La4 K1 137.08(8) . 2_645
O43 La4 K4 143.43(7) . .
O75 La4 K4 129.86(7) 2_644 .
O35 La4 K4 38.77(8) 1_554 .
O81 La4 K4 31.76(7) . .
O403 La4 K4 67.40(9) . .
O405 La4 K4 128.27(10) . .
O400 La4 K4 101.44(9) . .
O404 La4 K4 71.98(9) . .
O80 La4 K4 80.39(6) . .
C85 La4 K4 55.37(8) . .
K1 La4 K4 167.27(2) 2_645 .
N6 Cu5 O60 83.05(12) . .
N6 Cu5 O62 81.90(12) . .
O60 Cu5 O62 123.06(15) . .
N6 Cu5 O64 81.73(11) . .
O60 Cu5 O64 120.61(15) . .
O62 Cu5 O64 110.93(15) . .
N6 Cu5 Cl6 178.36(9) . .
O60 Cu5 Cl6 96.61(9) . .
O62 Cu5 Cl6 96.98(9) . .
O64 Cu5 Cl6 99.80(9) . .
O72 Cu6 O74 159.23(14) . .
O72 Cu6 N7 85.30(13) . .
O74 Cu6 N7 82.35(12) . .
O72 Cu6 Cl7 92.65(11) . .
O74 Cu6 Cl7 98.45(9) . .
N7 Cu6 Cl7 175.60(10) . .
O72 Cu6 O70 90.19(14) . .
O74 Cu6 O70 104.29(12) . .
N7 Cu6 O70 81.23(11) . .
Cl7 Cu6 O70 102.70(7) . .
O30 Cu7 N3 83.29(12) . .
O30 Cu7 O34 124.60(16) . .
N3 Cu7 O34 82.83(12) . .
O30 Cu7 O32 126.77(16) . .
N3 Cu7 O32 80.70(12) . .
O34 Cu7 O32 103.21(14) . .
O30 Cu7 Cl3 98.46(9) . .
N3 Cu7 Cl3 178.03(9) . .
O34 Cu7 Cl3 95.40(9) . .
O32 Cu7 Cl3 98.90(9) . .
O51 Cu3 O53 155.56(16) . .
O51 Cu3 N5 85.26(14) . .
O53 Cu3 N5 83.42(12) . .
O51 Cu3 Cl5 94.45(11) . .
O53 Cu3 Cl5 96.25(10) . .
N5 Cu3 Cl5 178.37(10) . .
O51 Cu3 O56 90.69(14) . .
O53 Cu3 O56 108.72(13) . .
N5 Cu3 O56 80.85(11) . .
Cl5 Cu3 O56 100.76(8) . .
O22 Cu2 O20 159.81(14) . .
O22 Cu2 N2 84.40(12) . .
O20 Cu2 N2 82.89(12) . .
O22 Cu2 Cl2 93.33(10) . .
O20 Cu2 Cl2 98.43(9) . .
N2 Cu2 Cl2 176.19(9) . .
O22 Cu2 O25 89.43(13) . .
O20 Cu2 O25 104.28(13) . .
N2 Cu2 O25 82.26(11) . .
Cl2 Cu2 O25 100.82(7) . .
O85 Cu8 O83 156.56(15) . .
O85 Cu8 N8 84.57(13) . .
O83 Cu8 N8 83.12(12) . .
O85 Cu8 O80 95.70(14) . .
O83 Cu8 O80 102.07(13) . .
N8 Cu8 O80 81.39(11) . .
O85 Cu8 Cl8 94.14(10) . .
O83 Cu8 Cl8 97.24(9) . .
N8 Cu8 Cl8 177.23(10) . .
O80 Cu8 Cl8 101.19(8) . .
O4 Cu1 O2 142.97(16) . .
O4 Cu1 N1 84.54(15) . .
O2 Cu1 N1 82.10(12) . .
O4 Cu1 O5 97.36(16) . .
O2 Cu1 O5 113.77(14) . .
N1 Cu1 O5 79.51(12) . .
O4 Cu1 Cl1 97.81(12) . .
O2 Cu1 Cl1 95.98(10) . .
N1 Cu1 Cl1 177.65(10) . .
O5 Cu1 Cl1 100.11(9) . .
N4 Cu4 O42 83.01(12) . .
N4 Cu4 O44 81.98(12) . .
O42 Cu4 O44 124.10(14) . .
N4 Cu4 O40 81.45(11) . .
O42 Cu4 O40 119.50(15) . .
O44 Cu4 O40 110.89(14) . .
N4 Cu4 Cl4 178.21(10) . .
O42 Cu4 Cl4 97.73(9) . .
O44 Cu4 Cl4 96.26(9) . .
O40 Cu4 Cl4 99.55(8) . .
O24 K1 O41 73.21(11) . 3_756
O24 K1 O73 114.29(11) . 4_566
O41 K1 O73 166.36(13) 3_756 4_566
O24 K1 O43 95.49(10) . 2_655
O41 K1 O43 114.19(11) 3_756 2_655
O73 K1 O43 77.32(11) 4_566 2_655
O24 K1 O75 145.98(11) . 1_556
O41 K1 O75 82.33(10) 3_756 1_556
O73 K1 O75 94.78(11) 4_566 1_556
O43 K1 O75 73.14(9) 2_655 1_556
O24 K1 O63 70.03(9) . 1_556
O41 K1 O63 84.90(10) 3_756 1_556
O73 K1 O63 87.17(11) 4_566 1_556
O43 K1 O63 152.33(10) 2_655 1_556
O75 K1 O63 131.64(9) 1_556 1_556
O24 K1 O74 137.75(10) . 1_556
O41 K1 O74 68.81(11) 3_756 1_556
O73 K1 O74 99.95(10) 4_566 1_556
O43 K1 O74 116.37(8) 2_655 1_556
O75 K1 O74 43.41(8) 1_556 1_556
O63 K1 O74 88.59(8) 1_556 1_556
O24 K1 C71 145.47(11) . 1_556
O41 K1 C71 72.55(11) 3_756 1_556
O73 K1 C71 100.14(11) 4_566 1_556
O43 K1 C71 94.43(9) 2_655 1_556
O75 K1 C71 21.29(9) 1_556 1_556
O63 K1 C71 110.94(10) 1_556 1_556
O74 K1 C71 22.35(8) 1_556 1_556
O24 K1 C41 78.85(10) . 2_655
O41 K1 C41 116.72(12) 3_756 2_655
O73 K1 C41 76.60(11) 4_566 2_655
O43 K1 C41 18.86(9) 2_655 2_655
O75 K1 C41 91.94(9) 1_556 2_655
O63 K1 C41 134.89(9) 1_556 2_655
O74 K1 C41 135.23(8) 1_556 2_655
C71 K1 C41 113.21(10) 1_556 2_655
O24 K1 C62 110.09(9) . 1_556
O41 K1 C62 108.33(11) 3_756 1_556
O73 K1 C62 58.87(11) 4_566 1_556
O43 K1 C62 135.15(11) 2_655 1_556
O75 K1 C62 99.74(10) 1_556 1_556
O63 K1 C62 42.10(9) 1_556 1_556
O74 K1 C62 66.78(9) 1_556 1_556
C71 K1 C62 84.93(10) 1_556 1_556
C41 K1 C62 134.57(10) 2_655 1_556
O24 K1 La4 124.06(7) . 2_655
O41 K1 La4 98.91(7) 3_756 2_655
O73 K1 La4 86.29(9) 4_566 2_655
O43 K1 La4 36.28(6) 2_655 2_655
O75 K1 La4 36.90(6) 1_556 2_655
O63 K1 La4 165.91(7) 1_556 2_655
O74 K1 La4 80.27(5) 1_556 2_655
C71 K1 La4 58.16(7) 1_556 2_655
C41 K1 La4 55.05(6) 2_655 2_655
C62 K1 La4 124.38(7) 1_556 2_655
O24 K1 La1 35.72(6) . .
O41 K1 La1 75.62(7) 3_756 .
O73 K1 La1 103.57(9) 4_566 .
O43 K1 La1 128.00(7) 2_655 .
O75 K1 La1 154.38(7) 1_556 .
O63 K1 La1 34.35(6) 1_556 .
O74 K1 La1 114.60(6) 1_556 .
C71 K1 La1 134.79(7) 1_556 .
C41 K1 La1 109.46(7) 2_655 .
C62 K1 La1 75.51(7) 1_556 .
La4 K1 La1 159.74(3) 2_655 .
O71 K2 O65 72.93(11) . 4_666
O71 K2 O23 109.31(11) . 4_565
O65 K2 O23 161.80(12) 4_666 4_565
O71 K2 O82 154.54(10) . 2_655
O65 K2 O82 82.70(10) 4_666 2_655
O23 K2 O82 96.14(11) 4_565 2_655
O71 K2 O31 111.09(9) . 2_655
O65 K2 O31 119.31(11) 4_666 2_655
O23 K2 O31 77.40(11) 4_565 2_655
O82 K2 O31 74.43(8) 2_655 2_655
O71 K2 O45 65.76(8) . 2_655
O65 K2 O45 80.04(10) 4_666 2_655
O23 K2 O45 84.53(10) 4_565 2_655
O82 K2 O45 117.73(9) 2_655 2_655
O31 K2 O45 159.43(10) 2_655 2_655
O71 K2 O30 75.06(9) . 2_655
O65 K2 O30 126.00(12) 4_666 2_655
O23 K2 O30 70.90(10) 4_565 2_655
O82 K2 O30 115.53(8) 2_655 2_655
O31 K2 O30 41.24(8) 2_655 2_655
O45 K2 O30 122.95(8) 2_655 2_655
O71 K2 C31 91.27(9) . 2_655
O65 K2 C31 120.46(12) 4_666 2_655
O23 K2 C31 77.74(11) 4_565 2_655
O82 K2 C31 94.88(9) 2_655 2_655
O31 K2 C31 20.68(8) 2_655 2_655
O45 K2 C31 144.40(9) 2_655 2_655
O30 K2 C31 21.56(8) 2_655 2_655
O71 K2 C83 143.69(10) . 2_655
O65 K2 C83 71.65(11) 4_666 2_655
O23 K2 C83 101.95(10) 4_565 2_655
O82 K2 C83 18.75(8) 2_655 2_655
O31 K2 C83 93.12(9) 2_655 2_655
O45 K2 C83 100.22(9) 2_655 2_655
O30 K2 C83 134.28(8) 2_655 2_655
C31 K2 C83 113.46(9) 2_655 2_655
O71 K2 C44 105.93(9) . 2_655
O65 K2 C44 102.21(11) 4_666 2_655
O23 K2 C44 59.62(10) 4_565 2_655
O82 K2 C44 86.04(9) 2_655 2_655
O31 K2 C44 130.38(10) 2_655 2_655
O45 K2 C44 41.75(8) 2_655 2_655
O30 K2 C44 127.98(10) 2_655 2_655
C31 K2 C44 137.13(10) 2_655 2_655
C83 K2 C44 74.36(9) 2_655 2_655
O71 K2 La3 141.41(7) . 2_655
O65 K2 La3 101.93(7) 4_666 2_655
O23 K2 La3 87.39(9) 4_565 2_655
O82 K2 La3 37.28(6) 2_655 2_655
O31 K2 La3 37.19(6) 2_655 2_655
O45 K2 La3 152.49(6) 2_655 2_655
O30 K2 La3 78.41(5) 2_655 2_655
C31 K2 La3 57.60(7) 2_655 2_655
C83 K2 La3 55.94(6) 2_655 2_655
C44 K2 La3 112.46(6) 2_655 2_655
O71 K2 La2 33.17(6) . .
O65 K2 La2 74.22(7) 4_666 .
O23 K2 La2 97.65(9) 4_565 .
O82 K2 La2 144.57(6) 2_655 .
O31 K2 La2 140.57(6) 2_655 .
O45 K2 La2 32.59(6) 2_655 .
O30 K2 La2 99.81(6) 2_655 .
C31 K2 La2 119.89(7) 2_655 .
C83 K2 La2 125.84(6) 2_655 .
C44 K2 La2 73.34(6) 2_655 .
La3 K2 La2 173.83(3) 2_655 .
O84 K3 O33 164.95(14) 3_656 3_757
O84 K3 O54 110.61(13) 3_656 .
O33 K3 O54 75.12(12) 3_757 .
O84 K3 O61 80.47(11) 3_656 1_556
O33 K3 O61 113.35(13) 3_757 1_556
O54 K3 O61 95.80(10) . 1_556
O84 K3 O21 96.90(12) 3_656 1_556
O33 K3 O21 82.73(10) 3_757 1_556
O54 K3 O21 147.48(10) . 1_556
O61 K3 O21 71.35(8) 1_556 1_556
O84 K3 O6 80.52(11) 3_656 1_556
O33 K3 O6 89.04(11) 3_757 1_556
O54 K3 O6 69.14(9) . 1_556
O61 K3 O6 149.47(9) 1_556 1_556
O21 K3 O6 134.72(9) 1_556 1_556
O84 K3 O20 98.76(12) 3_656 1_556
O33 K3 O20 70.73(12) 3_757 1_556
O54 K3 O20 141.40(10) . 1_556
O61 K3 O20 113.78(8) 1_556 1_556
O21 K3 O20 42.74(7) 1_556 1_556
O6 K3 O20 92.58(8) 1_556 1_556
O84 K3 C21 100.17(12) 3_656 1_556
O33 K3 C21 74.25(11) 3_757 1_556
O54 K3 C21 149.06(11) . 1_556
O61 K3 C21 92.27(9) 1_556 1_556
O21 K3 C21 20.93(8) 1_556 1_556
O6 K3 C21 114.48(9) 1_556 1_556
O20 K3 C21 21.95(8) 1_556 1_556
O84 K3 C61 77.97(11) 3_656 1_556
O33 K3 C61 117.05(13) 3_757 1_556
O54 K3 C61 79.37(10) . 1_556
O61 K3 C61 18.84(8) 1_556 1_556
O21 K3 C61 90.18(8) 1_556 1_556
O6 K3 C61 132.15(9) 1_556 1_556
O20 K3 C61 132.57(8) 1_556 1_556
C21 K3 C61 111.10(9) 1_556 1_556
O84 K3 La2 89.89(9) 3_656 1_556
O33 K3 La2 98.17(8) 3_757 1_556
O54 K3 La2 124.62(7) . 1_556
O61 K3 La2 35.76(6) 1_556 1_556
O21 K3 La2 35.64(5) 1_556 1_556
O6 K3 La2 165.69(7) 1_556 1_556
O20 K3 La2 78.31(5) 1_556 1_556
C21 K3 La2 56.57(6) 1_556 1_556
C61 K3 La2 54.57(6) 1_556 1_556
O84 K3 La3 98.93(9) 3_656 .
O33 K3 La3 77.67(8) 3_757 .
O54 K3 La3 35.10(6) . .
O61 K3 La3 127.73(7) 1_556 .
O21 K3 La3 157.04(6) 1_556 .
O6 K3 La3 34.25(6) 1_556 .
O20 K3 La3 117.86(6) 1_556 .
C21 K3 La3 137.98(7) 1_556 .
C61 K3 La3 109.31(7) 1_556 .
La2 K3 La3 159.72(3) 1_556 .
O81 K4 O3 74.03(14) . 3_655
O81 K4 O50 105.70(12) . 3_756
O3 K4 O50 174.3(2) 3_655 3_756
O81 K4 O1 154.65(11) . .
O3 K4 O1 80.72(14) 3_655 .
O50 K4 O1 99.64(12) 3_756 .
O81 K4 O52 113.84(10) . .
O3 K4 O52 97.5(2) 3_655 .
O50 K4 O52 77.33(12) 3_756 .
O1 K4 O52 71.15(9) . .
O81 K4 O35 64.06(9) . 1_554
O3 K4 O35 97.2(2) 3_655 1_554
O50 K4 O35 87.67(12) 3_756 1_554
O1 K4 O35 118.20(10) . 1_554
O52 K4 O35 163.76(10) . 1_554
O81 K4 O2 125.11(10) . .
O3 K4 O2 74.56(16) 3_655 .
O50 K4 O2 109.62(11) 3_756 .
O1 K4 O2 42.82(8) . .
O52 K4 O2 113.96(8) . .
O35 K4 O2 76.75(9) 1_554 .
O81 K4 O53 74.37(9) . .
O3 K4 O53 97.95(19) 3_655 .
O50 K4 O53 76.57(11) 3_756 .
O1 K4 O53 111.86(8) . .
O52 K4 O53 41.18(7) . .
O35 K4 O53 129.32(9) 1_554 .
O2 K4 O53 153.90(8) . .
O81 K4 C2 142.06(11) . .
O3 K4 C2 75.41(14) 3_655 .
O50 K4 C2 106.91(12) 3_756 .
O1 K4 C2 20.84(9) . .
O52 K4 C2 91.90(9) . .
O35 K4 C2 98.46(10) 1_554 .
O2 K4 C2 22.07(8) . .
O53 K4 C2 132.15(9) . .
O81 K4 C51 95.25(10) . .
O3 K4 C51 100.3(2) 3_655 .
O50 K4 C51 74.01(12) 3_756 .
O1 K4 C51 91.24(9) . .
O52 K4 C51 20.11(8) . .
O35 K4 C51 147.85(10) 1_554 .
O2 K4 C51 134.00(8) . .
O53 K4 C51 21.26(8) . .
C2 K4 C51 111.93(9) . .
O81 K4 La1 144.98(7) . .
O3 K4 La1 90.32(15) 3_655 .
O50 K4 La1 86.83(10) 3_756 .
O1 K4 La1 35.11(6) . .
O52 K4 La1 36.11(6) . .
O35 K4 La1 150.52(7) 1_554 .
O2 K4 La1 77.92(5) . .
O53 K4 La1 77.15(5) . .
C2 K4 La1 55.93(7) . .
C51 K4 La1 56.22(6) . .
O81 K4 La4 31.17(7) . .
O3 K4 La4 84.40(15) 3_655 .
O50 K4 La4 98.28(10) 3_756 .
O1 K4 La4 144.68(7) . .
O52 K4 La4 142.92(6) . .
O35 K4 La4 32.89(6) 1_554 .
O2 K4 La4 102.29(6) . .
O53 K4 La4 101.78(5) . .
C2 K4 La4 123.95(7) . .
C51 K4 La4 122.98(7) . .
La1 K4 La4 174.42(3) . .
C83 O83 Cu8 114.7(2) . .
C83 O82 La3 144.3(3) . .
C83 O82 K2 114.9(2) . 2_645
La3 O82 K2 100.16(9) . 2_645
C71 O74 Cu6 113.4(3) . .
C71 O74 K1 87.7(2) . 1_554
Cu6 O74 K1 151.86(14) . 1_554
C63 O62 Cu5 113.3(3) . .
C43 O40 Cu4 113.4(2) . .
C62 N6 C64 111.7(3) . .
C62 N6 C60 111.2(3) . .
C64 N6 C60 112.0(3) . .
C62 N6 Cu5 109.4(2) . .
C64 N6 Cu5 106.2(2) . .
C60 N6 Cu5 106.1(2) . .
C84 N8 C82 111.0(4) . .
C84 N8 C80 112.2(4) . .
C82 N8 C80 112.2(4) . .
C84 N8 Cu8 110.3(2) . .
C82 N8 Cu8 104.7(2) . .
C80 N8 Cu8 105.9(2) . .
C41 O42 Cu4 112.6(3) . .
C45 O44 Cu4 112.4(2) . .
C31 O31 La3 154.7(3) . .
C31 O31 K2 104.5(3) . 2_645
La3 O31 K2 98.21(10) . 2_645
C35 O34 Cu7 111.9(3) . .
C21 O20 Cu2 114.4(3) . .
C21 O20 K3 88.7(2) . 1_554
Cu2 O20 K3 152.70(13) . 1_554
C32 N3 C30 111.5(3) . .
C32 N3 C34 110.0(3) . .
C30 N3 C34 114.2(3) . .
C32 N3 Cu7 105.2(2) . .
C30 N3 Cu7 106.9(2) . .
C34 N3 Cu7 108.5(2) . .
C33 O32 Cu7 112.4(3) . .
C23 O22 Cu2 116.4(3) . .
C40 N4 C42 112.2(3) . .
C40 N4 C44 112.3(3) . .
C42 N4 C44 111.2(3) . .
C40 N4 Cu4 105.9(2) . .
C42 N4 Cu4 105.9(2) . .
C44 N4 Cu4 108.9(2) . .
C51 O53 Cu3 114.3(3) . .
C51 O53 K4 87.9(2) . .
Cu3 O53 K4 152.23(14) . .
C25 O25 Cu2 107.0(2) . .
C25 O25 La1 94.2(2) . .
Cu2 O25 La1 143.40(13) . .
C51 O52 La1 152.6(3) . .
C51 O52 K4 107.2(2) . .
La1 O52 K4 100.24(10) . .
O31 C31 O30 124.0(4) . .
O31 C31 C30 118.4(4) . .
O30 C31 C30 117.4(3) . .
O31 C31 K2 54.8(2) . 2_645
O30 C31 K2 74.3(2) . 2_645
C30 C31 K2 150.7(3) . 2_645
O21 C21 O20 123.4(4) . .
O21 C21 C20 118.3(3) . .
O20 C21 C20 118.2(3) . .
O21 C21 K3 54.7(2) . 1_554
O20 C21 K3 69.3(2) . 1_554
C20 C21 K3 167.3(3) . 1_554
C2 O1 La1 147.2(3) . .
C2 O1 K4 107.7(2) . .
La1 O1 K4 104.94(10) . .
C31 O30 Cu7 114.5(3) . .
C31 O30 K2 84.2(2) . 2_645
Cu7 O30 K2 149.22(16) . 2_645
C55 O56 Cu3 106.9(2) . .
C55 O56 La3 93.0(2) . .
Cu3 O56 La3 145.76(12) . .
N7 C72 C73 112.7(3) . .
N7 C72 H72A 109.1 . .
C73 C72 H72A 109.1 . .
N7 C72 H72B 109.1 . .
C73 C72 H72B 109.1 . .
H72A C72 H72B 107.8 . .
C75 O71 La2 94.6(2) . .
C75 O71 K2 150.2(3) . .
La2 O71 K2 113.41(10) . .
C55 O54 La3 94.5(2) . .
C55 O54 K3 156.2(3) . .
La3 O54 K3 109.07(11) . .
C75 O70 Cu6 108.7(2) . .
C75 O70 La2 93.6(2) . .
Cu6 O70 La2 150.39(12) . .
O71 C75 O70 122.0(3) . .
O71 C75 C74 119.6(3) . .
O70 C75 C74 118.3(3) . .
O71 C75 La2 60.94(19) . .
O70 C75 La2 61.33(19) . .
C74 C75 La2 178.0(3) . .
O52 C51 O53 122.6(4) . .
O52 C51 C50 118.9(3) . .
O53 C51 C50 118.5(3) . .
O52 C51 K4 52.7(2) . .
O53 C51 K4 70.9(2) . .
C50 C51 K4 165.4(3) . .
C53 O51 Cu3 116.2(3) . .
C61 O60 Cu5 112.6(3) . .
N4 C42 C43 109.5(3) . .
N4 C42 H42A 109.8 . .
C43 C42 H42A 109.8 . .
N4 C42 H42B 109.8 . .
C43 C42 H42B 109.8 . .
H42A C42 H42B 108.2 . .
C65 O64 Cu5 113.2(2) . .
C2 O2 Cu1 112.7(3) . .
C2 O2 K4 85.3(2) . .
Cu1 O2 K4 154.30(15) . .
C1 N1 C5 111.4(3) . .
C1 N1 C3 112.3(3) . .
C5 N1 C3 111.2(4) . .
C1 N1 Cu1 105.4(2) . .
C5 N1 Cu1 108.3(2) . .
C3 N1 Cu1 108.0(3) . .
O24 C25 O25 122.4(3) . .
O24 C25 C24 120.1(3) . .
O25 C25 C24 117.4(3) . .
O24 C25 La1 62.0(2) . .
O25 C25 La1 60.65(19) . .
C24 C25 La1 177.2(3) . .
O82 C83 O83 124.6(4) . .
O82 C83 C82 118.5(3) . .
O83 C83 C82 116.7(3) . .
O82 C83 K2 46.35(19) . 2_645
O83 C83 K2 79.9(2) . 2_645
C82 C83 K2 156.4(3) . 2_645
C85 O80 Cu8 109.9(2) . .
C85 O80 La4 90.6(2) . .
Cu8 O80 La4 154.74(13) . .
O61 C61 O60 124.0(4) . .
O61 C61 C60 117.9(3) . .
O60 C61 C60 117.9(3) . .
O61 C61 K3 46.0(2) . 1_554
O60 C61 K3 81.3(2) . 1_554
C60 C61 K3 151.2(3) . 1_554
C43 O41 K1 135.2(3) . 3_756
N8 C80 C81 113.3(4) . .
N8 C80 H80A 108.9 . .
C81 C80 H80A 108.9 . .
N8 C80 H80B 108.9 . .
C81 C80 H80B 108.9 . .
H80A C80 H80B 107.7 . .
C21 O21 La2 153.5(3) . .
C21 O21 K3 104.3(2) . 1_554
La2 O21 K3 102.14(10) . 1_554
C25 O24 K1 157.8(3) . .
C25 O24 La1 93.3(2) . .
K1 O24 La1 108.60(10) . .
O1 C2 O2 123.6(4) . .
O1 C2 C1 118.4(3) . .
O2 C2 C1 117.9(3) . .
O1 C2 K4 51.4(2) . .
O2 C2 K4 72.6(2) . .
C1 C2 K4 166.3(3) . .
O75 C71 O74 123.1(4) . .
O75 C71 C70 118.9(4) . .
O74 C71 C70 118.0(3) . .
O75 C71 K1 54.3(2) . 1_554
O74 C71 K1 69.9(2) . 1_554
C70 C71 K1 165.4(3) . 1_554
O54 C55 O56 122.9(3) . .
O54 C55 C54 120.2(3) . .
O56 C55 C54 116.8(3) . .
O54 C55 La3 61.0(2) . .
O56 C55 La3 61.99(19) . .
C54 C55 La3 178.7(3) . .
O41 C43 O40 124.8(4) . .
O41 C43 C42 119.9(3) . .
O40 C43 C42 115.2(3) . .
C54 N5 C50 110.6(3) . .
C54 N5 C52 112.0(4) . .
C50 N5 C52 114.2(3) . .
C54 N5 Cu3 108.1(2) . .
C50 N5 Cu3 105.1(2) . .
C52 N5 Cu3 106.4(2) . .
O43 C41 O42 123.7(4) . .
O43 C41 C40 118.5(3) . .
O42 C41 C40 117.7(3) . .
O43 C41 K1 45.9(2) . 2_645
O42 C41 K1 81.8(2) . 2_645
C40 C41 K1 151.0(3) . 2_645
C41 O43 La4 141.9(3) . .
C41 O43 K1 115.2(3) . 2_645
La4 O43 K1 102.28(10) . 2_645
O81 C85 O80 122.0(4) . .
O81 C85 C84 118.9(4) . .
O80 C85 C84 119.0(4) . .
O81 C85 La4 58.2(2) . .
O80 C85 La4 64.3(2) . .
C84 C85 La4 175.6(3) . .
C74 N7 C70 109.9(3) . .
C74 N7 C72 112.1(3) . .
C70 N7 C72 113.9(3) . .
C74 N7 Cu6 108.9(2) . .
C70 N7 Cu6 105.1(2) . .
C72 N7 Cu6 106.6(2) . .
N2 C24 C25 113.0(3) . .
N2 C24 H24A 109.0 . .
C25 C24 H24A 109.0 . .
N2 C24 H24B 109.0 . .
C25 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
C73 O73 K1 129.1(3) . 4_665
N7 C74 C75 113.2(3) . .
N7 C74 H74A 108.9 . .
C75 C74 H74A 108.9 . .
N7 C74 H74B 108.9 . .
C75 C74 H74B 108.9 . .
H74A C74 H74B 107.7 . .
C73 O72 Cu6 115.6(3) . .
C61 O61 La2 141.2(3) . .
C61 O61 K3 115.2(2) . 1_554
La2 O61 K3 103.45(10) . 1_554
O63 C63 O62 124.8(4) . .
O63 C63 C62 117.0(3) . .
O62 C63 C62 118.1(3) . .
O73 C73 O72 124.0(4) . .
O73 C73 C72 119.0(4) . .
O72 C73 C72 117.0(4) . .
C24 N2 C20 110.3(3) . .
C24 N2 C22 111.8(3) . .
C20 N2 C22 114.3(3) . .
C24 N2 Cu2 107.7(2) . .
C20 N2 Cu2 105.7(2) . .
C22 N2 Cu2 106.6(2) . .
C23 O23 K2 125.8(3) . 4_666
N2 C20 C21 109.8(3) . .
N2 C20 H20A 109.7 . .
C21 C20 H20A 109.7 . .
N2 C20 H20B 109.7 . .
C21 C20 H20B 109.7 . .
H20A C20 H20B 108.2 . .
N6 C60 C61 110.5(3) . .
N6 C60 H60A 109.6 . .
C61 C60 H60A 109.6 . .
N6 C60 H60B 109.6 . .
C61 C60 H60B 109.6 . .
H60A C60 H60B 108.1 . .
N5 C50 C51 109.9(3) . .
N5 C50 H50A 109.7 . .
C51 C50 H50A 109.7 . .
N5 C50 H50B 109.7 . .
C51 C50 H50B 109.7 . .
H50A C50 H50B 108.2 . .
N8 C84 C85 115.5(3) . .
N8 C84 H84A 108.4 . .
C85 C84 H84A 108.4 . .
N8 C84 H84B 108.4 . .
C85 C84 H84B 108.4 . .
H84A C84 H84B 107.5 . .
O23 C23 O22 124.0(4) . .
O23 C23 C22 119.3(4) . .
O22 C23 C22 116.6(4) . .
N4 C40 C41 110.3(3) . .
N4 C40 H40E 109.6 . .
C41 C40 H40E 109.6 . .
N4 C40 H40F 109.6 . .
C41 C40 H40F 109.6 . .
H40E C40 H40F 108.1 . .
C85 O81 La4 97.4(2) . .
C85 O81 K4 140.9(3) . .
La4 O81 K4 117.06(12) . .
C81 O84 K3 133.0(4) . 3_656
N1 C1 C2 109.2(3) . .
N1 C1 H1A 109.8 . .
C2 C1 H1A 109.8 . .
N1 C1 H1B 109.8 . .
C2 C1 H1B 109.8 . .
H1A C1 H1B 108.3 . .
N2 C22 C23 111.9(3) . .
N2 C22 H22A 109.2 . .
C23 C22 H22A 109.2 . .
N2 C22 H22B 109.2 . .
C23 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
O35 C35 O34 123.6(4) . .
O35 C35 C34 117.0(4) . .
O34 C35 C34 119.3(4) . .
N3 C32 C33 109.7(3) . .
N3 C32 H32A 109.7 . .
C33 C32 H32A 109.7 . .
N3 C32 H32B 109.7 . .
C33 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
N6 C64 C65 109.2(3) . .
N6 C64 H64A 109.8 . .
C65 C64 H64A 109.8 . .
N6 C64 H64B 109.8 . .
C65 C64 H64B 109.8 . .
H64A C64 H64B 108.3 . .
O84 C81 O85 124.0(4) . .
O84 C81 C80 119.0(4) . .
O85 C81 C80 117.0(4) . .
C4 O4 Cu1 114.4(3) . .
O33 C33 O32 125.1(4) . .
O33 C33 C32 119.4(4) . .
O32 C33 C32 115.5(4) . .
N7 C70 C71 109.4(3) . .
N7 C70 H70A 109.8 . .
C71 C70 H70A 109.8 . .
N7 C70 H70B 109.8 . .
C71 C70 H70B 109.8 . .
H70A C70 H70B 108.2 . .
O50 C53 O51 124.0(5) . .
O50 C53 C52 118.5(5) . .
O51 C53 C52 117.5(4) . .
N8 C82 C83 110.2(3) . .
N8 C82 H82A 109.6 . .
C83 C82 H82A 109.6 . .
N8 C82 H82B 109.6 . .
C83 C82 H82B 109.6 . .
H82A C82 H82B 108.1 . .
N5 C52 C53 112.0(4) . .
N5 C52 H52A 109.2 . .
C53 C52 H52A 109.2 . .
N5 C52 H52B 109.2 . .
C53 C52 H52B 109.2 . .
H52A C52 H52B 107.9 . .
N5 C54 C55 111.7(3) . .
N5 C54 H54A 109.3 . .
C55 C54 H54A 109.3 . .
N5 C54 H54B 109.3 . .
C55 C54 H54B 109.3 . .
H54A C54 H54B 107.9 . .
N4 C44 C45 111.2(3) . .
N4 C44 K2 165.2(2) . 2_645
C45 C44 K2 82.9(2) . 2_645
N4 C44 H44A 109.4 . .
C45 C44 H44A 109.4 . .
K2 C44 H44A 59.6 2_645 .
N4 C44 H44B 109.4 . .
C45 C44 H44B 109.4 . .
K2 C44 H44B 68.3 2_645 .
H44A C44 H44B 108.0 . .
C33 O33 K3 133.7(3) . 3_757
C53 O50 K4 131.1(4) . 3_756
N6 C62 C63 111.5(3) . .
N6 C62 K1 161.8(2) . 1_554
C63 C62 K1 82.5(2) . 1_554
N6 C62 H62A 109.3 . .
C63 C62 H62A 109.3 . .
K1 C62 H62A 53.4 1_554 .
N6 C62 H62B 109.3 . .
C63 C62 H62B 109.3 . .
K1 C62 H62B 74.9 1_554 .
H62A C62 H62B 108.0 . .
O3 C4 O4 123.0(6) . .
O3 C4 C3 117.6(6) . .
O4 C4 C3 119.4(4) . .
C81 O85 Cu8 116.1(3) . .
C4 C3 N1 113.1(4) . .
C4 C3 H3A 109.0 . .
N1 C3 H3A 109.0 . .
C4 C3 H3B 109.0 . .
N1 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
N3 C30 C31 110.7(3) . .
N3 C30 H30E 109.5 . .
C31 C30 H30E 109.5 . .
N3 C30 H30F 109.5 . .
C31 C30 H30F 109.5 . .
H30E C30 H30F 108.1 . .
N3 C34 C35 112.1(3) . .
N3 C34 H34A 109.2 . .
C35 C34 H34A 109.2 . .
N3 C34 H34B 109.2 . .
C35 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C4 O3 K4 138.3(5) . 3_655
C6 O5 Cu1 111.9(2) . .
C65 O65 K2 135.4(3) . 4_565
O45 C45 O44 124.2(4) . .
O45 C45 C44 117.2(3) . .
O44 C45 C44 118.6(3) . .
O65 C65 O64 125.2(4) . .
O65 C65 C64 119.5(4) . .
O64 C65 C64 115.2(3) . .
N1 C5 C6 111.5(3) . .
N1 C5 H5A 109.3 . .
C6 C5 H5A 109.3 . .
N1 C5 H5B 109.3 . .
C6 C5 H5B 109.3 . .
H5A C5 H5B 108.0 . .
C6 O6 La3 134.5(3) . 1_554
C6 O6 K3 118.3(2) . 1_554
La3 O6 K3 105.05(10) 1_554 1_554
O5 C6 O6 125.0(4) . .
O5 C6 C5 117.4(4) . .
O6 C6 C5 117.4(4) . .
C35 O35 La4 128.1(3) . 1_556
C35 O35 K4 122.2(3) . 1_556
La4 O35 K4 108.33(11) 1_556 1_556
C45 O45 La2 130.1(2) . 2_645
C45 O45 K2 118.2(2) . 2_645
La2 O45 K2 109.07(10) 2_645 2_645
C71 O75 La4 154.6(3) . 2_654
C71 O75 K1 104.4(2) . 1_554
La4 O75 K1 100.83(10) 2_654 1_554
C63 O63 La1 134.1(3) . 1_554
C63 O63 K1 118.3(3) . 1_554
La1 O63 K1 105.61(10) 1_554 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O1 2.454(3) .
La1 O52 2.469(3) .
La1 O63 2.502(3) 1_556
La1 O203 2.533(3) .
La1 O209 2.564(3) .
La1 O200 2.575(3) .
La1 O25 2.600(3) .
La1 O202 2.612(3) .
La1 O24 2.631(3) .
La1 C25 2.975(4) .
La1 K4 4.1223(9) .
La1 K1 4.2709(9) .
La2 O21 2.467(3) .
La2 O61 2.487(3) .
La2 O45 2.509(3) 2_655
La2 O102 2.545(3) .
La2 O100 2.560(3) .
La2 O104 2.605(3) .
La2 O71 2.625(3) .
La2 O70 2.631(3) .
La2 O103 2.631(3) .
La2 C75 2.993(4) .
La2 K3 4.1383(9) 1_554
La2 K2 4.4029(9) .
La3 O31 2.481(3) .
La3 O82 2.500(3) .
La3 O6 2.515(3) 1_556
La3 O300 2.540(3) .
La3 O302 2.547(3) .
La3 O304 2.557(3) .
La3 O303 2.599(3) .
La3 O54 2.625(3) .
La3 O56 2.646(3) .
La3 C55 2.992(4) .
La3 K2 4.0617(9) 2_645
La3 K3 4.3150(9) .
La4 O43 2.473(3) .
La4 O75 2.496(3) 2_644
La4 O35 2.515(3) 1_554
La4 O81 2.555(3) .
La4 O403 2.562(4) .
La4 O405 2.565(4) .
La4 O400 2.576(4) .
La4 O404 2.645(3) .
La4 O80 2.687(3) .
La4 C85 2.982(4) .
La4 K1 4.0832(9) 2_645
La4 K4 4.3959(9) .
Cu5 N6 2.004(3) .
Cu5 O60 2.029(3) .
Cu5 O62 2.066(3) .
Cu5 O64 2.070(3) .
Cu5 Cl6 2.2281(11) .
Cu6 O72 1.945(3) .
Cu6 O74 1.985(3) .
Cu6 N7 2.039(3) .
Cu6 Cl7 2.2399(11) .
Cu6 O70 2.263(3) .
Cu7 O30 1.994(3) .
Cu7 N3 2.016(3) .
Cu7 O34 2.057(3) .
Cu7 O32 2.098(3) .
Cu7 Cl3 2.2431(10) .
Cu3 O51 1.927(3) .
Cu3 O53 1.952(3) .
Cu3 N5 2.049(3) .
Cu3 Cl5 2.2524(12) .
Cu3 O56 2.301(3) .
Cu2 O22 1.943(3) .
Cu2 O20 1.973(3) .
Cu2 N2 2.046(3) .
Cu2 Cl2 2.2477(11) .
Cu2 O25 2.255(3) .
Cu8 O85 1.949(3) .
Cu8 O83 1.967(3) .
Cu8 N8 2.040(3) .
Cu8 O80 2.239(3) .
Cu8 Cl8 2.2424(11) .
Cu1 O4 1.969(3) .
Cu1 O2 1.996(3) .
Cu1 N1 2.021(3) .
Cu1 O5 2.189(3) .
Cu1 Cl1 2.2294(13) .
Cu4 N4 2.010(3) .
Cu4 O42 2.020(3) .
Cu4 O44 2.049(3) .
Cu4 O40 2.065(3) .
Cu4 Cl4 2.2301(11) .
K1 O24 2.628(3) .
K1 O41 2.718(3) 3_756
K1 O73 2.764(4) 4_566
K1 O43 2.766(3) 2_655
K1 O75 2.797(3) 1_556
K1 O63 2.853(3) 1_556
K1 O74 3.135(3) 1_556
K1 C71 3.336(4) 1_556
K1 C41 3.483(4) 2_655
K1 C62 3.490(4) 1_556
K1 La4 4.0832(9) 2_655
K2 O71 2.643(3) .
K2 O65 2.721(3) 4_666
K2 O23 2.750(4) 4_565
K2 O82 2.791(3) 2_655
K2 O31 2.881(3) 2_655
K2 O45 2.890(3) 2_655
K2 O30 3.302(3) 2_655
K2 C31 3.413(4) 2_655
K2 C83 3.499(4) 2_655
K2 C44 3.517(4) 2_655
K2 La3 4.0617(9) 2_655
K3 O84 2.642(4) 3_656
K3 O33 2.652(4) 3_757
K3 O54 2.673(3) .
K3 O61 2.779(3) 1_556
K3 O21 2.844(3) 1_556
K3 O6 2.913(3) 1_556
K3 O20 3.159(3) 1_556
K3 C21 3.375(4) 1_556
K3 C61 3.498(4) 1_556
K3 La2 4.1383(9) 1_556
K4 O81 2.599(3) .
K4 O3 2.671(5) 3_655
K4 O50 2.721(4) 3_756
K4 O1 2.740(3) .
K4 O52 2.891(3) .
K4 O35 2.900(3) 1_554
K4 O2 3.197(3) .
K4 O53 3.283(3) .
K4 C2 3.338(4) .
K4 C51 3.473(4) .
O83 C83 1.268(4) .
O82 C83 1.240(4) .
O82 K2 2.791(3) 2_645
O74 C71 1.270(5) .
O74 K1 3.135(3) 1_554
O62 C63 1.264(5) .
O40 C43 1.280(5) .
N6 C62 1.473(5) .
N6 C64 1.474(5) .
N6 C60 1.478(5) .
N8 C84 1.453(5) .
N8 C82 1.476(5) .
N8 C80 1.484(5) .
O42 C41 1.264(5) .
O44 C45 1.266(5) .
O31 C31 1.245(5) .
O31 K2 2.881(3) 2_645
O34 C35 1.255(5) .
O20 C21 1.262(4) .
O20 K3 3.159(3) 1_554
N3 C32 1.468(5) .
N3 C30 1.476(5) .
N3 C34 1.486(5) .
O32 C33 1.275(5) .
O22 C23 1.279(5) .
N4 C40 1.470(4) .
N4 C42 1.475(5) .
N4 C44 1.476(5) .
O53 C51 1.260(4) .
O25 C25 1.267(4) .
O52 C51 1.250(5) .
C31 O30 1.260(5) .
C31 C30 1.507(6) .
C31 K2 3.413(4) 2_645
C21 O21 1.244(4) .
C21 C20 1.515(5) .
C21 K3 3.375(4) 1_554
O1 C2 1.247(5) .
O30 K2 3.302(3) 2_645
O56 C55 1.265(4) .
C72 N7 1.484(5) .
C72 C73 1.513(6) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
O71 C75 1.241(5) .
O54 C55 1.244(5) .
O70 C75 1.272(4) .
C75 C74 1.511(5) .
C51 C50 1.515(5) .
O51 C53 1.268(6) .
O60 C61 1.262(5) .
C42 C43 1.519(5) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
O64 C65 1.277(5) .
O2 C2 1.258(4) .
N1 C1 1.470(5) .
N1 C5 1.475(5) .
N1 C3 1.483(5) .
C25 O24 1.246(5) .
C25 C24 1.513(5) .
C83 C82 1.519(5) .
C83 K2 3.499(4) 2_645
O80 C85 1.264(4) .
C61 O61 1.248(5) .
C61 C60 1.507(5) .
C61 K3 3.498(4) 1_554
O41 C43 1.226(5) .
O41 K1 2.718(3) 3_756
C80 C81 1.492(7) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
O21 K3 2.844(3) 1_554
C2 C1 1.523(5) .
C71 O75 1.251(5) .
C71 C70 1.512(5) .
C71 K1 3.336(4) 1_554
C55 C54 1.523(5) .
N5 C54 1.477(5) .
N5 C50 1.481(5) .
N5 C52 1.486(5) .
C41 O43 1.245(5) .
C41 C40 1.522(5) .
C41 K1 3.483(4) 2_645
O43 K1 2.766(3) 2_645
C85 O81 1.244(5) .
C85 C84 1.508(6) .
N7 C74 1.478(5) .
N7 C70 1.480(5) .
C24 N2 1.479(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
O73 C73 1.225(5) .
O73 K1 2.764(4) 4_665
C74 H74A 0.9700 .
C74 H74B 0.9700 .
O72 C73 1.284(6) .
O61 K3 2.779(3) 1_554
C63 O63 1.249(5) .
C63 C62 1.507(5) .
N2 C20 1.481(4) .
N2 C22 1.482(5) .
O23 C23 1.221(5) .
O23 K2 2.750(4) 4_666
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C23 C22 1.518(6) .
C40 H40E 0.9700 .
C40 H40F 0.9700 .
O84 C81 1.228(5) .
O84 K3 2.642(4) 3_656
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C35 O35 1.249(5) .
C35 C34 1.506(5) .
C32 C33 1.512(6) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C64 C65 1.528(5) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C81 O85 1.268(6) .
O4 C4 1.268(7) .
C33 O33 1.235(5) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C53 O50 1.234(6) .
C53 C52 1.516(7) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C44 C45 1.507(5) .
C44 K2 3.517(4) 2_645
C44 H44A 0.9700 .
C44 H44B 0.9700 .
O33 K3 2.652(4) 3_757
O50 K4 2.721(4) 3_756
C62 K1 3.490(4) 1_554
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C4 O3 1.230(6) .
C4 C3 1.467(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C30 H30E 0.9700 .
C30 H30F 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
O3 K4 2.671(5) 3_655
O5 C6 1.253(5) .
O65 C65 1.228(5) .
O65 K2 2.721(3) 4_565
C45 O45 1.251(5) .
C5 C6 1.516(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
O6 C6 1.258(5) .
O6 La3 2.515(3) 1_554
O6 K3 2.913(3) 1_554
O35 La4 2.515(3) 1_556
O35 K4 2.900(3) 1_556
O45 La2 2.509(3) 2_645
O45 K2 2.890(3) 2_645
O75 La4 2.496(3) 2_654
O75 K1 2.797(3) 1_554
O63 La1 2.502(3) 1_554
O63 K1 2.853(3) 1_554
