#------------------------------------------------------------------------------
#$Date: 2015-10-09 09:07:57 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161122 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/56/7035647.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_7035647
loop_
_publ_author_name
'Visinescu, Diana'
'Alexandru, Maria-Gabriela'
'Madalan, Augustin M.'
'Pichon, Céline'
'Duhayon, Carine'
'Sutter, Jean-Pascal'
'Andruh, Marius'
_publ_section_title
;
 Magneto-structural variety of new 3d-4f-4(5)d heterotrimetallic
 complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16713
_journal_page_last               16727
_journal_paper_doi               10.1039/c5dt01738f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C46 H44 Cu2 La Mo N12 O10'
_chemical_formula_weight         1286.86
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-06-15 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.775(4)
_cell_angle_beta                 102.112(4)
_cell_angle_gamma                115.971(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4503(6)
_cell_length_b                   12.4739(7)
_cell_length_c                   20.7387(12)
_cell_measurement_reflns_used    28620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.000
_cell_measurement_theta_min      2.29
_cell_volume                     2551.5(3)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_molecular_graphics    'Diamond 3.2 (Branderburg, 2014)'
_computing_publication_material  'WinGX (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_laue_measured_fraction_full 0.970
_diffrn_reflns_laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28620
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.290
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  0.4863
_exptl_absorpt_correction_T_min  0.4121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       needle
_exptl_crystal_F_000             1282
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.815
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0536P)²+2.5135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8903
_reflns_number_total             11954
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01738f2.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
'Adding full bibliography for 7035647--7035658.cif.'
_cod_database_code               7035647
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8669(8) 0.4417(8) 0.4202(4) 0.088(3) Uani 1 1 d . . . . .
H1A H 0.9496 0.4970 0.4117 0.131 Uiso 1 1 calc R U . . .
H1B H 0.8424 0.4852 0.4506 0.131 Uiso 1 1 calc R U . . .
H1C H 0.8791 0.3791 0.4398 0.131 Uiso 1 1 calc R U . . .
C2 C 0.6337(6) 0.3049(6) 0.3592(3) 0.0486(13) Uani 1 1 d . . . . .
C3 C 0.5866(7) 0.3037(7) 0.4151(4) 0.0667(19) Uani 1 1 d . . . . .
H3 H 0.6411 0.3599 0.4549 0.080 Uiso 1 1 calc R U . . .
C4 C 0.4556(8) 0.2165(9) 0.4110(4) 0.085(3) Uani 1 1 d . . . . .
H4 H 0.4218 0.2142 0.4482 0.103 Uiso 1 1 calc R U . . .
C5 C 0.3789(7) 0.1363(9) 0.3537(4) 0.079(2) Uani 1 1 d . . . . .
H5 H 0.2924 0.0778 0.3522 0.095 Uiso 1 1 calc R U . . .
C6 C 0.4229(6) 0.1365(6) 0.2960(3) 0.0508(14) Uani 1 1 d . . . . .
C7 C 0.5529(5) 0.2248(5) 0.2978(3) 0.0420(12) Uani 1 1 d . . . . .
C8 C 0.3347(6) 0.0432(6) 0.2378(4) 0.0600(17) Uani 1 1 d . . . . .
H8 H 0.2544 -0.0151 0.2436 0.072 Uiso 1 1 calc R U . . .
C9 C 0.2454(11) -0.0859(11) 0.1331(6) 0.132(5) Uani 0.57 1 d . . P A 1
H9A H 0.2772 -0.1461 0.1369 0.159 Uiso 0.57 1 calc R U P A 1
H9B H 0.1651 -0.1143 0.1491 0.159 Uiso 0.57 1 calc R U P A 1
C10 C 0.2075(13) -0.0842(14) 0.0666(8) 0.079(4) Uani 0.57 1 d . . P A 1
H10A H 0.1707 -0.0275 0.0622 0.094 Uiso 0.57 1 calc R U P A 1
H10B H 0.1351 -0.1644 0.0438 0.094 Uiso 0.57 1 calc R U P A 1
C11 C 0.3185(8) -0.0492(7) 0.0296(4) 0.076(2) Uani 0.57 1 d . . P A 1
H11A H 0.3665 -0.0963 0.0387 0.091 Uiso 0.57 1 calc R U P A 1
H11B H 0.2784 -0.0660 -0.0186 0.091 Uiso 0.57 1 calc R U P A 1
C9A C 0.2454(11) -0.0859(11) 0.1331(6) 0.132(5) Uani 0.43 1 d . . P A 2
H9A1 H 0.2221 -0.1510 0.1582 0.159 Uiso 0.43 1 calc R U P A 2
H9A2 H 0.1648 -0.0772 0.1165 0.159 Uiso 0.43 1 calc R U P A 2
C10A C 0.283(2) -0.1197(18) 0.0783(12) 0.095(7) Uani 0.43 1 d . . P A 2
H10C H 0.2088 -0.1981 0.0541 0.114 Uiso 0.43 1 calc R U P A 2
H10D H 0.3589 -0.1339 0.0967 0.114 Uiso 0.43 1 calc R U P A 2
C11A C 0.3185(8) -0.0492(7) 0.0296(4) 0.076(2) Uani 0.43 1 d . . P A 2
H11C H 0.2361 -0.0573 -0.0002 0.091 Uiso 0.43 1 calc R U P A 2
H11D H 0.3583 -0.0836 0.0027 0.091 Uiso 0.43 1 calc R U P A 2
C12 C 0.4312(7) 0.1477(7) 0.0090(3) 0.0617(19) Uani 1 1 d . . . . .
H12 H 0.3800 0.1080 -0.0349 0.074 Uiso 1 1 calc R U . . .
C13 C 0.5207(7) 0.2743(7) 0.0182(3) 0.0578(16) Uani 1 1 d . . . . .
C14 C 0.5085(9) 0.3262(10) -0.0396(4) 0.078(2) Uani 1 1 d . . . . .
H14 H 0.4446 0.2781 -0.0798 0.094 Uiso 1 1 calc R U . . .
C15 C 0.5896(11) 0.4457(10) -0.0364(4) 0.094(3) Uani 1 1 d . . . . .
H15 H 0.5800 0.4788 -0.0745 0.113 Uiso 1 1 calc R U . . .
C16 C 0.6868(9) 0.5196(8) 0.0224(4) 0.072(2) Uani 1 1 d . . . . .
H16 H 0.7432 0.6012 0.0239 0.087 Uiso 1 1 calc R U . . .
C17 C 0.6977(6) 0.4692(6) 0.0788(3) 0.0495(14) Uani 1 1 d . . . . .
C18 C 0.6169(6) 0.3460(6) 0.0775(3) 0.0456(13) Uani 1 1 d . . . . .
C19 C 0.8771(9) 0.6603(6) 0.1435(5) 0.082(2) Uani 1 1 d . . . . .
H19A H 0.9325 0.6975 0.1888 0.123 Uiso 1 1 calc R U . . .
H19B H 0.9333 0.6638 0.1145 0.123 Uiso 1 1 calc R U . . .
H19C H 0.8271 0.7030 0.1290 0.123 Uiso 1 1 calc R U . . .
C20 C 0.4682(6) 0.4181(7) 0.2050(4) 0.0671(19) Uani 1 1 d . . . . .
H20A H 0.4637 0.3638 0.1678 0.101 Uiso 1 1 calc R U . . .
H20B H 0.4063 0.3727 0.2292 0.101 Uiso 1 1 calc R U . . .
H20C H 0.4445 0.4776 0.1884 0.101 Uiso 1 1 calc R U . . .
C21 C 0.6242(6) 0.5616(6) 0.3062(3) 0.0531(15) Uani 1 1 d . . . . .
C22 C 0.5238(8) 0.5722(10) 0.3265(4) 0.084(3) Uani 1 1 d . . . . .
H22 H 0.4340 0.5234 0.3023 0.101 Uiso 1 1 calc R U . . .
C23 C 0.5577(10) 0.6577(12) 0.3844(5) 0.108(4) Uani 1 1 d . . . . .
H23 H 0.4898 0.6649 0.3993 0.129 Uiso 1 1 calc R U . . .
C24 C 0.6889(9) 0.7302(10) 0.4191(5) 0.090(3) Uani 1 1 d . . . . .
H24 H 0.7102 0.7882 0.4568 0.108 Uiso 1 1 calc R U . . .
C25 C 0.7925(7) 0.7185(7) 0.3987(4) 0.0621(17) Uani 1 1 d . . . . .
C26 C 0.7614(6) 0.6341(6) 0.3413(3) 0.0496(14) Uani 1 1 d . . . . .
C27 C 0.9276(8) 0.7929(8) 0.4415(4) 0.074(2) Uani 1 1 d . . . . .
H27 H 0.9364 0.8435 0.4797 0.089 Uiso 1 1 calc R U . . .
C28 C 1.1611(11) 0.8785(14) 0.4881(6) 0.154(7) Uani 0.6 1 d . . P B 1
H28A H 1.1390 0.9302 0.5153 0.185 Uiso 0.6 1 calc R U P B 1
H28B H 1.1822 0.8277 0.5164 0.185 Uiso 0.6 1 calc R U P B 1
C29 C 1.2744(13) 0.9509(13) 0.4716(7) 0.071(3) Uani 0.6 1 d . . P B 1
H29A H 1.3400 1.0082 0.5120 0.085 Uiso 0.6 1 calc R U P B 1
H29B H 1.2526 0.9976 0.4405 0.085 Uiso 0.6 1 calc R U P B 1
C30 C 1.3402(8) 0.8852(9) 0.4400(5) 0.091(3) Uani 0.6 1 d . . P B 1
H30A H 1.4225 0.9452 0.4321 0.109 Uiso 0.6 1 calc R U P B 1
H30B H 1.3651 0.8405 0.4715 0.109 Uiso 0.6 1 calc R U P B 1
C28A C 1.1611(11) 0.8785(14) 0.4881(6) 0.154(7) Uani 0.4 1 d . . P B 2
H28C H 1.1841 0.9617 0.4839 0.185 Uiso 0.4 1 calc R U P B 2
H28D H 1.1372 0.8680 0.5302 0.185 Uiso 0.4 1 calc R U P B 2
C29A C 1.265(2) 0.867(2) 0.4934(9) 0.069(5) Uani 0.4 1 d . . P B 2
H29C H 1.2426 0.7859 0.5014 0.083 Uiso 0.4 1 calc R U P B 2
H29D H 1.3302 0.9230 0.5343 0.083 Uiso 0.4 1 calc R U P B 2
C30A C 1.3402(8) 0.8852(9) 0.4400(5) 0.091(3) Uani 0.4 1 d . . P B 2
H30C H 1.3721 0.9682 0.4330 0.109 Uiso 0.4 1 calc R U P B 2
H30D H 1.4183 0.8722 0.4551 0.109 Uiso 0.4 1 calc R U P B 2
C31 C 1.3157(6) 0.7901(7) 0.3335(4) 0.0630(18) Uani 1 1 d . . . . .
H31 H 1.4077 0.8439 0.3456 0.076 Uiso 1 1 calc R U . . .
C32 C 1.2629(6) 0.7064(6) 0.2701(4) 0.0608(17) Uani 1 1 d . . . . .
C33 C 1.3550(7) 0.7188(9) 0.2323(5) 0.085(3) Uani 1 1 d . . . . .
H33 H 1.4426 0.7826 0.2472 0.102 Uiso 1 1 calc R U . . .
C34 C 1.3182(9) 0.6404(10) 0.1754(6) 0.094(3) Uani 1 1 d . . . . .
H34 H 1.3797 0.6522 0.1503 0.113 Uiso 1 1 calc R U . . .
C35 C 1.1869(8) 0.5387(8) 0.1521(5) 0.078(2) Uani 1 1 d . . . . .
H35 H 1.1628 0.4829 0.1129 0.093 Uiso 1 1 calc R U . . .
C36 C 1.0968(6) 0.5253(6) 0.1892(4) 0.0556(15) Uani 1 1 d . . . . .
C37 C 1.1305(6) 0.6104(6) 0.2472(3) 0.0481(13) Uani 1 1 d . . . . .
C38 C 0.9307(8) 0.3318(8) 0.1193(5) 0.086(3) Uani 1 1 d . . . . .
H38A H 0.8384 0.2724 0.1125 0.129 Uiso 1 1 calc R U . . .
H38B H 0.9415 0.3617 0.0787 0.129 Uiso 1 1 calc R U . . .
H38C H 0.9884 0.2951 0.1311 0.129 Uiso 1 1 calc R U . . .
C39 C 0.9849(5) 0.9171(5) 0.2723(3) 0.0459(13) Uani 1 1 d . . . . .
C40 C 0.7280(6) 0.8343(6) 0.2201(3) 0.0469(13) Uani 1 1 d . . . . .
C41 C 0.7168(6) 1.0341(6) 0.1840(3) 0.0468(13) Uani 1 1 d . . . . .
C42 C 0.9038(6) 1.2033(6) 0.2757(3) 0.0525(15) Uani 1 1 d . . . . .
C43 C 0.8863(6) 0.9659(6) 0.1510(3) 0.0514(14) Uani 1 1 d . . . . .
C44 C 1.0715(6) 1.1472(6) 0.2369(4) 0.0620(18) Uani 1 1 d . . . . .
C45 C 1.0063(7) 1.0876(8) 0.3538(4) 0.0656(19) Uani 1 1 d . . . . .
C46 C 0.7445(6) 0.9975(7) 0.3139(3) 0.0594(17) Uani 1 1 d . . . . .
Cu1 Cu 0.50351(6) 0.14679(6) 0.15173(3) 0.04141(16) Uani 1 1 d . . . . .
Cu2 Cu 1.05150(7) 0.71922(6) 0.35063(4) 0.04457(17) Uani 1 1 d . . . . .
La1 La 0.79996(3) 0.42939(3) 0.24249(2) 0.03493(9) Uani 1 1 d . . . . .
Mo1 Mo 0.88090(4) 1.02261(4) 0.25120(2) 0.03704(11) Uani 1 1 d . . . . .
N1 N 0.3503(5) 0.0289(5) 0.1797(3) 0.0607(14) Uani 1 1 d . . . . .
N2 N 0.4128(5) 0.0821(5) 0.0537(3) 0.0531(13) Uani 1 1 d . . . . .
N3 N 1.0377(7) 0.7975(7) 0.4327(3) 0.081(2) Uani 1 1 d . . . . .
N4 N 1.2508(5) 0.7988(5) 0.3750(3) 0.0579(14) Uani 1 1 d . . . . .
N5 N 1.0413(5) 0.8611(5) 0.2856(3) 0.0538(13) Uani 1 1 d . . . . .
N6 N 0.6496(5) 0.7348(5) 0.2031(3) 0.0646(15) Uani 1 1 d . . . . .
N7 N 0.6316(5) 1.0463(5) 0.1510(3) 0.0589(14) Uani 1 1 d . . . . .
N8 N 0.9127(6) 1.2987(5) 0.2857(3) 0.0641(16) Uani 1 1 d . . . . .
N9 N 0.8879(7) 0.9358(8) 0.0978(3) 0.081(2) Uani 1 1 d . . . . .
N10 N 1.1691(7) 1.2124(7) 0.2267(6) 0.107(3) Uani 1 1 d . . . . .
N11 N 1.0778(8) 1.1215(8) 0.4062(3) 0.094(3) Uani 1 1 d . . . . .
N12 N 0.6711(7) 0.9837(7) 0.3457(4) 0.087(2) Uani 1 1 d . . . . .
O1 O 0.7617(4) 0.3878(4) 0.3581(2) 0.0531(11) Uani 1 1 d . . . . .
O2 O 0.6013(4) 0.2369(3) 0.24474(19) 0.0410(8) Uani 1 1 d . . . . .
O1W O 0.869(2) 0.7960(19) -0.0435(11) 0.317(11) Uani 1 1 d . . . . .
O3 O 0.6343(4) 0.3036(4) 0.13391(19) 0.0438(9) Uani 1 1 d . . . . .
O2W O 0.7795(12) 0.5015(19) 0.5847(6) 0.351(14) Uani 1 1 d . . . . .
O4 O 0.7851(5) 0.5362(4) 0.1408(2) 0.0569(11) Uani 1 1 d . . . . .
O5 O 0.6038(4) 0.4788(4) 0.2493(2) 0.0508(10) Uani 1 1 d . . . . .
O6 O 0.8556(4) 0.6176(3) 0.3180(2) 0.0433(9) Uani 1 1 d . . . . .
O7 O 1.0364(4) 0.5950(4) 0.2789(2) 0.0473(9) Uani 1 1 d . . . . .
O8 O 0.9659(4) 0.4295(4) 0.1719(2) 0.0595(12) 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'
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'
Mo Mo -1.6832 0.6857 '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'
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 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 O1 123.2(6) . .
C3 C2 C7 122.3(6) . .
O1 C2 C7 114.5(5) . .
C2 C3 C4 118.6(7) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C5 C4 C3 120.0(7) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 122.7(7) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C5 C6 C7 119.0(6) . .
C5 C6 C8 118.4(6) . .
C7 C6 C8 122.6(6) . .
O2 C7 C2 119.1(5) . .
O2 C7 C6 123.6(5) . .
C2 C7 C6 117.3(5) . .
N1 C8 C6 129.4(6) . .
N1 C8 H8 115.3 . .
C6 C8 H8 115.3 . .
C10 C9 N1 118.5(12) . .
C10 C9 H9A 107.7 . .
N1 C9 H9A 107.7 . .
C10 C9 H9B 107.7 . .
N1 C9 H9B 107.7 . .
H9A C9 H9B 107.1 . .
C9 C10 C11 116.6(12) . .
C9 C10 H10A 108.2 . .
C11 C10 H10A 108.2 . .
C9 C10 H10B 108.2 . .
C11 C10 H10B 108.2 . .
H10A C10 H10B 107.3 . .
N2 C11 C10 108.2(7) . .
N2 C11 H11A 110.1 . .
C10 C11 H11A 110.1 . .
N2 C11 H11B 110.1 . .
C10 C11 H11B 110.1 . .
H11A C11 H11B 108.4 . .
H10C C10A H10D 106.4 . .
N2 C12 C13 127.9(6) . .
N2 C12 H12 116.1 . .
C13 C12 H12 116.1 . .
C18 C13 C14 119.7(7) . .
C18 C13 C12 124.9(6) . .
C14 C13 C12 115.4(6) . .
C15 C14 C13 120.1(7) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 121.4(8) . .
C14 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
C17 C16 C15 118.4(8) . .
C17 C16 H16 120.8 . .
C15 C16 H16 120.8 . .
O4 C17 C16 123.1(6) . .
O4 C17 C18 114.9(5) . .
C16 C17 C18 122.0(6) . .
O3 C18 C13 123.1(6) . .
O3 C18 C17 118.5(5) . .
C13 C18 C17 118.4(6) . .
O4 C19 H19A 109.5 . .
O4 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O4 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O5 C20 H20A 109.5 . .
O5 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O5 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C26 122.2(7) . .
C22 C21 O5 124.6(6) . .
C26 C21 O5 113.2(5) . .
C21 C22 C23 119.0(8) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C24 C23 C22 120.5(8) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 120.7(8) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C26 C25 C24 119.9(7) . .
C26 C25 C27 123.4(6) . .
C24 C25 C27 116.6(7) . .
O6 C26 C25 123.6(6) . .
O6 C26 C21 118.7(6) . .
C25 C26 C21 117.7(6) . .
N3 C27 C25 127.4(7) . .
N3 C27 H27 116.3 . .
C25 C27 H27 116.3 . .
C29 C28 N3 118.2(11) . .
C29 C28 H28A 107.8 . .
N3 C28 H28A 107.8 . .
C29 C28 H28B 107.8 . .
N3 C28 H28B 107.8 . .
H28A C28 H28B 107.1 . .
C28 C29 C30 115.5(13) . .
C28 C29 H29A 108.4 . .
C30 C29 H29A 108.4 . .
C28 C29 H29B 108.4 . .
C30 C29 H29B 108.4 . .
H29A C29 H29B 107.5 . .
N4 C30 C29 113.4(7) . .
N4 C30 H30A 108.9 . .
C29 C30 H30A 108.9 . .
N4 C30 H30B 108.9 . .
C29 C30 H30B 108.9 . .
H30A C30 H30B 107.7 . .
H29C C29A H29D 106.4 . .
N4 C31 C32 127.5(6) . .
N4 C31 H31 116.3 . .
C32 C31 H31 116.3 . .
C37 C32 C33 119.5(7) . .
C37 C32 C31 124.0(6) . .
C33 C32 C31 116.3(7) . .
C34 C33 C32 120.7(8) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 121.5(8) . .
C33 C34 H34 119.2 . .
C35 C34 H34 119.2 . .
C36 C35 C34 118.0(8) . .
C36 C35 H35 121.0 . .
C34 C35 H35 121.0 . .
C35 C36 O8 123.5(7) . .
C35 C36 C37 121.5(6) . .
O8 C36 C37 115.0(5) . .
O7 C37 C36 118.4(5) . .
O7 C37 C32 123.1(6) . .
C36 C37 C32 118.5(6) . .
O8 C38 H38A 109.5 . .
O8 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O8 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N5 C39 Mo1 178.0(6) . .
N6 C40 Mo1 178.4(6) . .
N7 C41 Mo1 176.0(5) . .
N8 C42 Mo1 176.7(6) . .
N9 C43 Mo1 179.3(6) . .
N10 C44 Mo1 177.2(8) . .
N11 C45 Mo1 176.0(7) . .
N12 C46 Mo1 178.7(7) . .
O2 Cu1 N1 92.3(2) . .
O2 Cu1 N2 170.7(2) . .
N1 Cu1 N2 94.2(2) . .
O2 Cu1 O3 80.22(16) . .
N1 Cu1 O3 160.3(2) . .
N2 Cu1 O3 91.4(2) . .
O2 Cu1 N7 93.67(18) . 1_545
N1 Cu1 N7 101.2(2) . 1_545
N2 Cu1 N7 91.5(2) . 1_545
O3 Cu1 N7 97.48(19) . 1_545
O2 Cu1 La1 40.54(11) . .
N1 Cu1 La1 132.16(17) . .
N2 Cu1 La1 131.64(17) . .
O3 Cu1 La1 40.35(11) . .
N7 Cu1 La1 91.62(14) 1_545 .
O6 Cu2 N3 92.2(2) . .
O6 Cu2 N4 170.3(2) . .
N3 Cu2 N4 96.2(3) . .
O6 Cu2 O7 78.52(15) . .
N3 Cu2 O7 162.3(3) . .
N4 Cu2 O7 92.1(2) . .
O6 Cu2 N5 91.11(17) . .
N3 Cu2 N5 96.5(3) . .
N4 Cu2 N5 92.6(2) . .
O7 Cu2 N5 98.7(2) . .
O6 Cu2 La1 39.29(11) . .
N3 Cu2 La1 126.7(2) . .
N4 Cu2 La1 131.07(17) . .
O7 Cu2 La1 40.25(11) . .
N5 Cu2 La1 103.14(13) . .
O6 La1 O3 137.14(13) . .
O6 La1 O7 60.58(12) . .
O3 La1 O7 136.18(13) . .
O6 La1 O2 118.89(12) . .
O3 La1 O2 61.83(13) . .
O7 La1 O2 157.18(13) . .
O6 La1 O1 68.94(14) . .
O3 La1 O1 123.42(13) . .
O7 La1 O1 99.97(13) . .
O2 La1 O1 62.15(12) . .
O6 La1 N8 117.90(16) . 1_545
O3 La1 N8 104.40(16) . 1_545
O7 La1 N8 82.84(16) . 1_545
O2 La1 N8 77.91(16) . 1_545
O1 La1 N8 70.76(19) . 1_545
O6 La1 O4 89.16(14) . .
O3 La1 O4 62.00(13) . .
O7 La1 O4 83.08(14) . .
O2 La1 O4 119.49(13) . .
O1 La1 O4 151.91(15) . .
N8 La1 O4 137.03(19) 1_545 .
O6 La1 O5 62.15(12) . .
O3 La1 O5 80.43(13) . .
O7 La1 O5 119.57(13) . .
O2 La1 O5 72.03(13) . .
O1 La1 O5 75.88(14) . .
N8 La1 O5 142.70(18) 1_545 .
O4 La1 O5 78.39(14) . .
O6 La1 O8 119.47(13) . .
O3 La1 O8 80.09(13) . .
O7 La1 O8 61.62(13) . .
O2 La1 O8 121.25(13) . .
O1 La1 O8 138.28(15) . .
N8 La1 O8 70.00(19) 1_545 .
O4 La1 O8 67.57(16) . .
O5 La1 O8 145.70(15) . .
O6 La1 Cu2 30.28(8) . .
O3 La1 Cu2 152.33(9) . .
O7 La1 Cu2 31.03(9) . .
O2 La1 Cu2 140.75(9) . .
O1 La1 Cu2 79.43(9) . .
N8 La1 Cu2 97.73(13) 1_545 .
O4 La1 Cu2 90.46(10) . .
O5 La1 Cu2 92.01(9) . .
O8 La1 Cu2 92.31(10) . .
O6 La1 Cu1 138.78(8) . .
O3 La1 Cu1 31.47(9) . .
O7 La1 Cu1 160.30(9) . .
O2 La1 Cu1 30.83(9) . .
O1 La1 Cu1 92.97(9) . .
N8 La1 Cu1 87.55(13) 1_545 .
O4 La1 Cu1 92.48(10) . .
O5 La1 Cu1 77.88(9) . .
O8 La1 Cu1 98.93(10) . .
Cu2 La1 Cu1 168.668(18) . .
C39 Mo1 C44 81.8(2) . .
C39 Mo1 C42 141.9(2) . .
C44 Mo1 C42 72.9(3) . .
C39 Mo1 C45 70.8(3) . .
C44 Mo1 C45 79.2(3) . .
C42 Mo1 C45 76.7(3) . .
C39 Mo1 C41 145.9(2) . .
C44 Mo1 C41 110.4(3) . .
C42 Mo1 C41 71.3(2) . .
C45 Mo1 C41 141.4(2) . .
C39 Mo1 C40 74.0(2) . .
C44 Mo1 C40 141.2(3) . .
C42 Mo1 C40 141.4(2) . .
C45 Mo1 C40 118.9(3) . .
C41 Mo1 C40 77.7(2) . .
C39 Mo1 C43 79.9(2) . .
C44 Mo1 C43 71.3(3) . .
C42 Mo1 C43 116.6(3) . .
C45 Mo1 C43 140.9(2) . .
C41 Mo1 C43 74.7(2) . .
C40 Mo1 C43 74.9(2) . .
C39 Mo1 C46 110.7(3) . .
C44 Mo1 C46 144.0(3) . .
C42 Mo1 C46 77.8(3) . .
C45 Mo1 C46 74.0(3) . .
C41 Mo1 C46 78.7(3) . .
C40 Mo1 C46 74.1(2) . .
C43 Mo1 C46 142.6(2) . .
C8 N1 C9 115.2(7) . .
C8 N1 Cu1 123.5(5) . .
C9 N1 Cu1 121.3(6) . .
C12 N2 C11 116.5(6) . .
C12 N2 Cu1 123.8(5) . .
C11 N2 Cu1 119.6(5) . .
C27 N3 C28 114.6(7) . .
C27 N3 Cu2 124.6(5) . .
C28 N3 Cu2 120.5(6) . .
C31 N4 C30 113.3(6) . .
C31 N4 Cu2 122.3(5) . .
C30 N4 Cu2 124.1(5) . .
C39 N5 Cu2 142.7(5) . .
C41 N7 Cu1 142.7(5) . 1_565
C42 N8 La1 142.6(5) . 1_565
C2 O1 C1 118.7(5) . .
C2 O1 La1 117.6(3) . .
C1 O1 La1 123.6(4) . .
C7 O2 Cu1 127.0(3) . .
C7 O2 La1 120.8(3) . .
Cu1 O2 La1 108.64(16) . .
C18 O3 Cu1 125.5(3) . .
C18 O3 La1 124.4(4) . .
Cu1 O3 La1 108.18(16) . .
C17 O4 C19 116.9(6) . .
C17 O4 La1 120.1(4) . .
C19 O4 La1 122.5(4) . .
C21 O5 C20 115.3(5) . .
C21 O5 La1 117.8(3) . .
C20 O5 La1 126.5(4) . .
C26 O6 Cu2 126.4(4) . .
C26 O6 La1 122.2(4) . .
Cu2 O6 La1 110.43(16) . .
C37 O7 Cu2 124.5(4) . .
C37 O7 La1 125.6(4) . .
Cu2 O7 La1 108.73(16) . .
C36 O8 C38 118.0(5) . .
C36 O8 La1 119.3(4) . .
C38 O8 La1 122.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.435(7) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.375(9) .
C2 O1 1.382(7) .
C2 C7 1.401(8) .
C3 C4 1.394(10) .
C3 H3 0.9300 .
C4 C5 1.334(12) .
C4 H4 0.9300 .
C5 C6 1.392(10) .
C5 H5 0.9300 .
C6 C7 1.402(8) .
C6 C8 1.435(9) .
C7 O2 1.323(7) .
C8 N1 1.263(9) .
C8 H8 0.9300 .
C9 C10 1.36(2) .
C9 N1 1.484(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.541(18) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N2 1.479(9) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C10A H10C 0.9700 .
C10A H10D 0.9700 .
C12 N2 1.278(9) .
C12 C13 1.425(11) .
C12 H12 0.9300 .
C13 C18 1.383(8) .
C13 C14 1.419(10) .
C14 C15 1.354(13) .
C14 H14 0.9300 .
C15 C16 1.387(13) .
C15 H15 0.9300 .
C16 C17 1.381(9) .
C16 H16 0.9300 .
C17 O4 1.378(7) .
C17 C18 1.399(9) .
C18 O3 1.336(7) .
C19 O4 1.429(8) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 O5 1.443(7) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.357(9) .
C21 C26 1.408(9) .
C21 O5 1.408(8) .
C22 C23 1.401(13) .
C22 H22 0.9300 .
C23 C24 1.356(13) .
C23 H23 0.9300 .
C24 C25 1.398(10) .
C24 H24 0.9300 .
C25 C26 1.393(9) .
C25 C27 1.439(10) .
C26 O6 1.354(7) .
C27 N3 1.289(10) .
C27 H27 0.9300 .
C28 C29 1.353(18) .
C28 N3 1.487(10) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.526(17) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N4 1.496(9) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C29A H29C 0.9700 .
C29A H29D 0.9700 .
C31 N4 1.276(10) .
C31 C32 1.438(10) .
C31 H31 0.9300 .
C32 C37 1.404(9) .
C32 C33 1.405(11) .
C33 C34 1.328(13) .
C33 H33 0.9300 .
C34 C35 1.423(12) .
C34 H34 0.9300 .
C35 C36 1.375(10) .
C35 H35 0.9300 .
C36 O8 1.392(8) .
C36 C37 1.399(9) .
C37 O7 1.329(7) .
C38 O8 1.414(9) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 N5 1.155(7) .
C39 Mo1 2.143(6) .
C40 N6 1.135(8) .
C40 Mo1 2.161(6) .
C41 N7 1.145(7) .
C41 Mo1 2.160(6) .
C42 N8 1.146(8) .
C42 Mo1 2.155(7) .
C43 N9 1.142(9) .
C43 Mo1 2.161(7) .
C44 N10 1.134(9) .
C44 Mo1 2.155(7) .
C45 N11 1.131(9) .
C45 Mo1 2.158(7) .
C46 N12 1.140(9) .
C46 Mo1 2.172(7) .
Cu1 O2 1.967(4) .
Cu1 N1 1.971(5) .
Cu1 N2 1.992(5) .
Cu1 O3 1.998(4) .
Cu1 N7 2.311(5) 1_545
Cu1 La1 3.6367(7) .
Cu2 O6 1.956(4) .
Cu2 N3 1.962(6) .
Cu2 N4 1.975(5) .
Cu2 O7 1.978(4) .
Cu2 N5 2.340(5) .
Cu2 La1 3.6353(8) .
La1 O6 2.456(4) .
La1 O3 2.478(4) .
La1 O7 2.480(4) .
La1 O2 2.494(4) .
La1 O1 2.580(4) .
La1 N8 2.593(6) 1_545
La1 O4 2.602(5) .
La1 O5 2.603(4) .
La1 O8 2.631(4) .
N7 Cu1 2.311(5) 1_565
N8 La1 2.593(6) 1_565
