#------------------------------------------------------------------------------
#$Date: 2015-10-09 09:07:57 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161122 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/56/7035648.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_7035648
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 Ce Cu2 Mo N12 O10'
_chemical_formula_weight         1288.07
_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                94.748(7)
_cell_angle_beta                 102.203(7)
_cell_angle_gamma                116.332(6)
_cell_formula_units_Z            2
_cell_length_a                   11.4758(10)
_cell_length_b                   12.4508(11)
_cell_length_c                   20.8054(17)
_cell_measurement_reflns_used    22081
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.17
_cell_volume                     2550.7(4)
_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 0.912
_diffrn_measured_fraction_theta_max 0.908
_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  0.0723
_diffrn_reflns_av_unetI/netI     0.1304
_diffrn_reflns_laue_measured_fraction_full 0.912
_diffrn_reflns_laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22081
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.174
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.8792
_exptl_absorpt_correction_T_min  0.7550
_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    1.677
_exptl_crystal_description       prism
_exptl_crystal_F_000             1284
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0514
_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)+(0.0164P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5839
_reflns_number_total             10111
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01738f2.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
'Adding full bibliography for 7035647--7035658.cif.'
_cod_database_code               7035648
_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 0.8693(8) 0.4453(8) 0.4201(3) 0.082(3) Uani 1 1 d . . . . .
H1A H 0.9527 0.4999 0.4118 0.123 Uiso 1 1 calc R U . . .
H1B H 0.8448 0.4903 0.4495 0.123 Uiso 1 1 calc R U . . .
H1C H 0.8803 0.3830 0.4408 0.123 Uiso 1 1 calc R U . . .
C2 C 0.6379(8) 0.3084(7) 0.3596(3) 0.050(2) Uani 1 1 d . . . . .
C3 C 0.5881(9) 0.3061(8) 0.4153(3) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.6430 0.3622 0.4552 0.081 Uiso 1 1 calc R U . . .
C4 C 0.4601(10) 0.2223(10) 0.4115(4) 0.096(4) Uani 1 1 d . . . . .
H4 H 0.4289 0.2209 0.4494 0.116 Uiso 1 1 calc R U . . .
C5 C 0.3753(9) 0.1395(9) 0.3537(4) 0.078(3) Uani 1 1 d . . . . .
H5 H 0.2871 0.0838 0.3521 0.094 Uiso 1 1 calc R U . . .
C6 C 0.4233(8) 0.1396(6) 0.2958(3) 0.052(2) Uani 1 1 d . . . . .
C7 C 0.5530(7) 0.2268(6) 0.2978(3) 0.0402(17) Uani 1 1 d . . . . .
C8 C 0.3302(8) 0.0450(7) 0.2383(4) 0.066(3) Uani 1 1 d . . . . .
H8 H 0.2487 -0.0121 0.2440 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2403(10) -0.0845(9) 0.1339(5) 0.117(5) Uani 0.58 1 d . . P A 1
H9A H 0.2693 -0.1465 0.1378 0.140 Uiso 0.58 1 calc R U P A 1
H9B H 0.1599 -0.1107 0.1496 0.140 Uiso 0.58 1 calc R U P A 1
C10 C 0.2038(16) -0.0807(17) 0.0652(10) 0.087(7) Uani 0.58 1 d . . P A 1
H10A H 0.1732 -0.0199 0.0610 0.105 Uiso 0.58 1 calc R U P A 1
H10B H 0.1281 -0.1594 0.0417 0.105 Uiso 0.58 1 calc R U P A 1
C11 C 0.3154(9) -0.0514(8) 0.0309(4) 0.076(3) Uani 0.58 1 d . . P A 1
H11A H 0.3613 -0.0993 0.0427 0.091 Uiso 0.58 1 calc R U P A 1
H11B H 0.2777 -0.0710 -0.0174 0.091 Uiso 0.58 1 calc R U P A 1
C9A C 0.2403(10) -0.0845(9) 0.1339(5) 0.117(5) Uani 0.42 1 d . . P A 2
H9A1 H 0.2144 -0.1486 0.1597 0.140 Uiso 0.42 1 calc R U P A 2
H9A2 H 0.1616 -0.0738 0.1165 0.140 Uiso 0.42 1 calc R U P A 2
C10A C 0.277(3) -0.1230(18) 0.0795(11) 0.091(9) Uani 0.42 1 d . . P A 2
H10C H 0.2014 -0.2013 0.0554 0.109 Uiso 0.42 1 calc R U P A 2
H10D H 0.3516 -0.1386 0.0984 0.109 Uiso 0.42 1 calc R U P A 2
C11A C 0.3154(9) -0.0514(8) 0.0309(4) 0.076(3) Uani 0.42 1 d . . P A 2
H11C H 0.2336 -0.0594 0.0010 0.091 Uiso 0.42 1 calc R U P A 2
H11D H 0.3541 -0.0874 0.0045 0.091 Uiso 0.42 1 calc R U P A 2
C12 C 0.4304(8) 0.1448(8) 0.0094(3) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.3790 0.1035 -0.0343 0.069 Uiso 1 1 calc R U . . .
C13 C 0.5206(8) 0.2731(7) 0.0179(3) 0.050(2) Uani 1 1 d . . . . .
C14 C 0.5104(10) 0.3267(9) -0.0392(3) 0.072(3) Uani 1 1 d . . . . .
H14 H 0.4467 0.2783 -0.0794 0.087 Uiso 1 1 calc R U . . .
C15 C 0.5905(11) 0.4453(10) -0.0364(4) 0.081(3) Uani 1 1 d . . . . .
H15 H 0.5820 0.4783 -0.0746 0.097 Uiso 1 1 calc R U . . .
C16 C 0.6868(9) 0.5199(8) 0.0233(3) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.7431 0.6022 0.0252 0.079 Uiso 1 1 calc R U . . .
C17 C 0.6974(8) 0.4704(7) 0.0794(3) 0.0479(19) Uani 1 1 d . . . . .
C18 C 0.6164(7) 0.3466(7) 0.0787(3) 0.0417(17) Uani 1 1 d . . . . .
C19 C 0.8767(9) 0.6647(7) 0.1442(4) 0.078(3) Uani 1 1 d . . . . .
H19A H 0.9324 0.7035 0.1894 0.117 Uiso 1 1 calc R U . . .
H19B H 0.9330 0.6686 0.1153 0.117 Uiso 1 1 calc R U . . .
H19C H 0.8257 0.7062 0.1293 0.117 Uiso 1 1 calc R U . . .
C20 C 0.4656(7) 0.4170(7) 0.2037(3) 0.059(2) Uani 1 1 d . . . . .
H20A H 0.4603 0.3633 0.1660 0.089 Uiso 1 1 calc R U . . .
H20B H 0.4035 0.3705 0.2275 0.089 Uiso 1 1 calc R U . . .
H20C H 0.4427 0.4775 0.1881 0.089 Uiso 1 1 calc R U . . .
C21 C 0.6208(8) 0.5574(7) 0.3047(3) 0.051(2) Uani 1 1 d . . . . .
C22 C 0.5195(8) 0.5638(9) 0.3262(4) 0.077(3) Uani 1 1 d . . . . .
H22 H 0.4294 0.5115 0.3030 0.092 Uiso 1 1 calc R U . . .
C23 C 0.5532(11) 0.6514(11) 0.3844(4) 0.100(4) Uani 1 1 d . . . . .
H23 H 0.4849 0.6571 0.3993 0.120 Uiso 1 1 calc R U . . .
C24 C 0.6858(10) 0.7273(9) 0.4187(4) 0.084(3) Uani 1 1 d . . . . .
H24 H 0.7071 0.7866 0.4557 0.101 Uiso 1 1 calc R U . . .
C25 C 0.7889(8) 0.7167(7) 0.3986(3) 0.059(2) Uani 1 1 d . . . . .
C26 C 0.7578(7) 0.6304(6) 0.3397(3) 0.0471(19) Uani 1 1 d . . . . .
C27 C 0.9255(9) 0.7945(8) 0.4399(4) 0.073(3) Uani 1 1 d . . . . .
H27 H 0.9345 0.8452 0.4781 0.087 Uiso 1 1 calc R U . . .
C28 C 1.1579(11) 0.8857(14) 0.4854(6) 0.134(6) Uani 0.49 1 d . . P B 1
H28A H 1.1358 0.9393 0.5110 0.161 Uiso 0.49 1 calc R U P B 1
H28B H 1.1764 0.8356 0.5150 0.161 Uiso 0.49 1 calc R U P B 1
C29 C 1.2680(19) 0.9532(15) 0.4725(8) 0.061(5) Uani 0.49 1 d . . P B 1
H29A H 1.3318 1.0093 0.5138 0.073 Uiso 0.49 1 calc R U P B 1
H29B H 1.2508 1.0019 0.4415 0.073 Uiso 0.49 1 calc R U P B 1
C30 C 1.3379(9) 0.8835(9) 0.4413(4) 0.087(3) Uani 0.49 1 d . . P B 1
H30A H 1.4218 0.9433 0.4345 0.105 Uiso 0.49 1 calc R U P B 1
H30B H 1.3596 0.8375 0.4728 0.105 Uiso 0.49 1 calc R U P B 1
C28A C 1.1579(11) 0.8857(14) 0.4854(6) 0.134(6) Uani 0.51 1 d . . P B 2
H28C H 1.1865 0.9684 0.4778 0.161 Uiso 0.51 1 calc R U P B 2
H28D H 1.1338 0.8830 0.5274 0.161 Uiso 0.51 1 calc R U P B 2
C29A C 1.261(2) 0.866(2) 0.4929(8) 0.082(6) Uani 0.51 1 d . . P B 2
H29C H 1.2297 0.7818 0.4985 0.098 Uiso 0.51 1 calc R U P B 2
H29D H 1.3253 0.9173 0.5351 0.098 Uiso 0.51 1 calc R U P B 2
C30A C 1.3379(9) 0.8835(9) 0.4413(4) 0.087(3) Uani 0.51 1 d . . P B 2
H30C H 1.3731 0.9674 0.4351 0.105 Uiso 0.51 1 calc R U P B 2
H30D H 1.4139 0.8682 0.4568 0.105 Uiso 0.51 1 calc R U P B 2
C31 C 1.3131(8) 0.7906(7) 0.3354(4) 0.057(2) Uani 1 1 d . . . . .
H31 H 1.4055 0.8444 0.3482 0.069 Uiso 1 1 calc R U . . .
C32 C 1.2607(7) 0.7073(7) 0.2710(4) 0.050(2) Uani 1 1 d . . . . .
C33 C 1.3545(9) 0.7195(8) 0.2339(4) 0.076(3) Uani 1 1 d . . . . .
H33 H 1.4426 0.7832 0.2494 0.092 Uiso 1 1 calc R U . . .
C34 C 1.3178(9) 0.6399(9) 0.1763(5) 0.086(3) Uani 1 1 d . . . . .
H34 H 1.3797 0.6501 0.1517 0.103 Uiso 1 1 calc R U . . .
C35 C 1.1857(8) 0.5414(8) 0.1533(4) 0.070(3) Uani 1 1 d . . . . .
H35 H 1.1601 0.4862 0.1136 0.084 Uiso 1 1 calc R U . . .
C36 C 1.0949(7) 0.5269(7) 0.1894(3) 0.050(2) Uani 1 1 d . . . . .
C37 C 1.1283(7) 0.6119(6) 0.2479(3) 0.0439(18) Uani 1 1 d . . . . .
C38 C 0.9270(9) 0.3299(7) 0.1188(4) 0.081(3) Uani 1 1 d . . . . .
H38A H 0.8337 0.2711 0.1111 0.122 Uiso 1 1 calc R U . . .
H38B H 0.9406 0.3588 0.0782 0.122 Uiso 1 1 calc R U . . .
H38C H 0.9829 0.2923 0.1321 0.122 Uiso 1 1 calc R U . . .
C39 C 0.9852(7) 0.9216(6) 0.2737(3) 0.0431(18) Uani 1 1 d . . . . .
C40 C 0.7285(8) 0.8364(7) 0.2203(3) 0.048(2) Uani 1 1 d . . . . .
C41 C 0.7142(7) 1.0338(6) 0.1845(3) 0.0440(18) Uani 1 1 d . . . . .
C42 C 0.9033(7) 1.2084(7) 0.2747(3) 0.052(2) Uani 1 1 d . . . . .
C43 C 0.8858(7) 0.9700(7) 0.1508(3) 0.052(2) Uani 1 1 d . . . . .
C44 C 1.0717(8) 1.1512(7) 0.2381(4) 0.065(2) Uani 1 1 d . . . . .
C45 C 1.0085(8) 1.0952(8) 0.3536(3) 0.061(2) Uani 1 1 d . . . . .
C46 C 0.7458(8) 0.9993(7) 0.3139(4) 0.059(2) Uani 1 1 d . . . . .
Cu1 Cu 0.50280(8) 0.14657(7) 0.15217(4) 0.0413(2) Uani 1 1 d . . . . .
Cu2 Cu 1.04905(8) 0.72133(7) 0.35028(4) 0.0417(2) Uani 1 1 d . . . . .
Ce1 Ce 0.79787(4) 0.43138(4) 0.24219(2) 0.03329(11) Uani 1 1 d . . . . .
Mo1 Mo 0.88113(6) 1.02636(5) 0.25156(3) 0.03657(16) Uani 1 1 d . . . . .
N1 N 0.3483(6) 0.0312(6) 0.1797(3) 0.0605(19) Uani 1 1 d . . . . .
N2 N 0.4128(6) 0.0820(5) 0.0539(3) 0.0509(17) Uani 1 1 d . . . . .
N3 N 1.0341(7) 0.8028(6) 0.4312(3) 0.068(2) Uani 1 1 d . . . . .
N4 N 1.2483(6) 0.7988(5) 0.3763(3) 0.0525(17) Uani 1 1 d . . . . .
N5 N 1.0393(6) 0.8654(5) 0.2865(3) 0.0493(16) Uani 1 1 d . . . . .
N6 N 0.6480(6) 0.7356(6) 0.2037(3) 0.0587(18) Uani 1 1 d . . . . .
N7 N 0.6287(6) 1.0437(6) 0.1522(3) 0.0595(19) Uani 1 1 d . . . . .
N8 N 0.9129(6) 1.3029(6) 0.2841(3) 0.0597(19) Uani 1 1 d . . . . .
N9 N 0.8871(8) 0.9380(8) 0.0978(3) 0.083(3) Uani 1 1 d . . . . .
N10 N 1.1674(9) 1.2158(8) 0.2270(5) 0.112(3) Uani 1 1 d . . . . .
N11 N 1.0801(8) 1.1323(8) 0.4064(3) 0.102(3) Uani 1 1 d . . . . .
N12 N 0.6717(8) 0.9873(7) 0.3459(3) 0.082(3) Uani 1 1 d . . . . .
O1 O 0.7650(5) 0.3896(4) 0.35802(19) 0.0513(14) Uani 1 1 d . . . . .
O2 O 0.6018(4) 0.2373(4) 0.24500(19) 0.0405(12) Uani 1 1 d . . . . .
O1W O 0.8647(19) 0.7920(13) -0.0455(8) 0.288(8) Uani 1 1 d . . . . .
O3 O 0.6344(4) 0.3043(4) 0.13472(19) 0.0449(12) Uani 1 1 d . . . . .
O2W O 0.7842(13) 0.5178(19) 0.5816(5) 0.396(14) Uani 1 1 d . . . . .
O4 O 0.7853(5) 0.5388(4) 0.1421(2) 0.0521(14) Uani 1 1 d . . . . .
O5 O 0.6010(4) 0.4765(4) 0.2477(2) 0.0461(12) Uani 1 1 d . . . . .
O6 O 0.8529(4) 0.6198(4) 0.31699(19) 0.0399(12) Uani 1 1 d . . . . .
O7 O 1.0335(4) 0.5964(4) 0.2786(2) 0.0406(12) Uani 1 1 d . . . . .
O8 O 0.9627(5) 0.4320(5) 0.1714(2) 0.0559(15) 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'
Ce Ce -0.2486 2.6331 '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'
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 . .
O1 C2 C3 124.7(6) . .
O1 C2 C7 115.0(6) . .
C3 C2 C7 120.3(7) . .
C4 C3 C2 120.1(7) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 121.9(8) . .
C3 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
C4 C5 C6 119.3(8) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C7 C6 C5 119.9(6) . .
C7 C6 C8 124.4(6) . .
C5 C6 C8 115.7(7) . .
O2 C7 C6 123.4(5) . .
O2 C7 C2 118.3(6) . .
C6 C7 C2 118.4(6) . .
N1 C8 C6 126.6(7) . .
N1 C8 H8 116.7 . .
C6 C8 H8 116.7 . .
C10 C9 N1 116.8(11) . .
C10 C9 H9A 108.1 . .
N1 C9 H9A 108.1 . .
C10 C9 H9B 108.1 . .
N1 C9 H9B 108.1 . .
H9A C9 H9B 107.3 . .
C9 C10 C11 115.2(14) . .
C9 C10 H10A 108.5 . .
C11 C10 H10A 108.5 . .
C9 C10 H10B 108.5 . .
C11 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
N2 C11 C10 107.9(8) . .
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 106.6 . .
N2 C12 C13 127.7(6) . .
N2 C12 H12 116.2 . .
C13 C12 H12 116.2 . .
C18 C13 C14 119.2(7) . .
C18 C13 C12 123.9(7) . .
C14 C13 C12 117.0(7) . .
C15 C14 C13 121.4(7) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C14 C15 C16 120.4(8) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 119.2(8) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C16 C17 O4 123.3(7) . .
C16 C17 C18 122.4(7) . .
O4 C17 C18 114.2(6) . .
O3 C18 C17 119.1(5) . .
O3 C18 C13 123.5(7) . .
C17 C18 C13 117.4(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 O5 124.6(7) . .
C22 C21 C26 122.4(6) . .
O5 C21 C26 112.9(6) . .
C21 C22 C23 119.1(8) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C24 C23 C22 120.3(8) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C25 120.6(7) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C24 C25 C26 120.2(7) . .
C24 C25 C27 117.3(6) . .
C26 C25 C27 122.5(7) . .
O6 C26 C21 120.1(5) . .
O6 C26 C25 122.6(6) . .
C21 C26 C25 117.3(7) . .
N3 C27 C25 128.6(6) . .
N3 C27 H27 115.7 . .
C25 C27 H27 115.7 . .
C29 C28 N3 121.3(13) . .
C29 C28 H28A 107.0 . .
N3 C28 H28A 107.0 . .
C29 C28 H28B 107.0 . .
N3 C28 H28B 107.0 . .
H28A C28 H28B 106.7 . .
C28 C29 C30 116.0(16) . .
C28 C29 H29A 108.3 . .
C30 C29 H29A 108.3 . .
C28 C29 H29B 108.3 . .
C30 C29 H29B 108.3 . .
H29A C29 H29B 107.4 . .
N4 C30 C29 111.8(8) . .
N4 C30 H30A 109.3 . .
C29 C30 H30A 109.3 . .
N4 C30 H30B 109.3 . .
C29 C30 H30B 109.3 . .
H30A C30 H30B 107.9 . .
H29C C29A H29D 106.7 . .
N4 C31 C32 127.9(7) . .
N4 C31 H31 116.1 . .
C32 C31 H31 116.1 . .
C37 C32 C33 119.8(6) . .
C37 C32 C31 123.3(7) . .
C33 C32 C31 116.7(6) . .
C34 C33 C32 120.9(8) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C33 C34 C35 119.9(8) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C36 C35 C34 119.9(7) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C35 C36 O8 124.2(6) . .
C35 C36 C37 121.5(7) . .
O8 C36 C37 114.2(6) . .
O7 C37 C32 123.5(6) . .
O7 C37 C36 118.6(6) . .
C32 C37 C36 117.9(7) . .
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 178.6(7) . .
N6 C40 Mo1 179.7(7) . .
N7 C41 Mo1 175.8(6) . .
N8 C42 Mo1 177.3(7) . .
N9 C43 Mo1 178.7(8) . .
N10 C44 Mo1 175.7(10) . .
N11 C45 Mo1 177.1(7) . .
N12 C46 Mo1 177.4(8) . .
N1 Cu1 O2 92.3(2) . .
N1 Cu1 O3 159.1(2) . .
O2 Cu1 O3 80.08(17) . .
N1 Cu1 N2 94.7(2) . .
O2 Cu1 N2 170.4(2) . .
O3 Cu1 N2 91.1(2) . .
N1 Cu1 N7 101.7(3) . 1_545
O2 Cu1 N7 93.38(19) . 1_545
O3 Cu1 N7 98.2(2) . 1_545
N2 Cu1 N7 91.6(2) . 1_545
O6 Cu2 N3 92.0(2) . .
O6 Cu2 N4 169.9(2) . .
N3 Cu2 N4 96.4(3) . .
O6 Cu2 O7 78.58(16) . .
N3 Cu2 O7 163.3(3) . .
N4 Cu2 O7 91.9(2) . .
O6 Cu2 N5 90.7(2) . .
N3 Cu2 N5 94.4(3) . .
N4 Cu2 N5 94.1(2) . .
O7 Cu2 N5 99.43(19) . .
O6 Ce1 O3 137.47(16) . .
O6 Ce1 O7 61.04(14) . .
O3 Ce1 O7 136.07(15) . .
O6 Ce1 O2 119.04(14) . .
O3 Ce1 O2 62.19(14) . .
O7 Ce1 O2 156.19(15) . .
O6 Ce1 O1 69.27(15) . .
O3 Ce1 O1 124.23(15) . .
O7 Ce1 O1 98.98(14) . .
O2 Ce1 O1 62.44(13) . .
O6 Ce1 O4 88.74(14) . .
O3 Ce1 O4 62.73(15) . .
O7 Ce1 O4 82.83(15) . .
O2 Ce1 O4 120.62(14) . .
O1 Ce1 O4 152.95(16) . .
O6 Ce1 O5 62.71(13) . .
O3 Ce1 O5 80.28(14) . .
O7 Ce1 O5 120.69(14) . .
O2 Ce1 O5 72.04(15) . .
O1 Ce1 O5 77.30(16) . .
O4 Ce1 O5 78.66(16) . .
O6 Ce1 N8 118.32(16) . 1_545
O3 Ce1 N8 103.77(17) . 1_545
O7 Ce1 N8 81.85(18) . 1_545
O2 Ce1 N8 77.90(18) . 1_545
O1 Ce1 N8 70.48(19) . 1_545
O4 Ce1 N8 136.01(18) . 1_545
O5 Ce1 N8 143.41(19) . 1_545
O6 Ce1 O8 119.71(15) . .
O3 Ce1 O8 79.41(14) . .
O7 Ce1 O8 61.67(13) . .
O2 Ce1 O8 120.83(14) . .
O1 Ce1 O8 137.26(17) . .
O4 Ce1 O8 67.13(17) . .
O5 Ce1 O8 145.36(16) . .
N8 Ce1 O8 69.3(2) 1_545 .
C39 Mo1 C44 81.7(3) . .
C39 Mo1 C45 70.8(3) . .
C44 Mo1 C45 78.2(3) . .
C39 Mo1 C46 109.7(3) . .
C44 Mo1 C46 144.1(3) . .
C45 Mo1 C46 74.2(3) . .
C39 Mo1 C41 145.7(2) . .
C44 Mo1 C41 111.7(3) . .
C45 Mo1 C41 141.3(3) . .
C46 Mo1 C41 78.5(3) . .
C39 Mo1 C40 73.9(3) . .
C44 Mo1 C40 140.9(3) . .
C45 Mo1 C40 119.8(3) . .
C46 Mo1 C40 74.0(3) . .
C41 Mo1 C40 76.9(3) . .
C39 Mo1 C42 142.2(2) . .
C44 Mo1 C42 73.0(3) . .
C45 Mo1 C42 76.7(3) . .
C46 Mo1 C42 78.6(3) . .
C41 Mo1 C42 71.4(2) . .
C40 Mo1 C42 141.5(3) . .
C39 Mo1 C43 80.9(3) . .
C44 Mo1 C43 71.4(3) . .
C45 Mo1 C43 141.0(3) . .
C46 Mo1 C43 142.5(3) . .
C41 Mo1 C43 74.4(3) . .
C40 Mo1 C43 74.9(3) . .
C42 Mo1 C43 115.6(3) . .
C8 N1 C9 113.1(7) . .
C8 N1 Cu1 124.8(5) . .
C9 N1 Cu1 122.1(5) . .
C12 N2 C11 116.7(6) . .
C12 N2 Cu1 125.2(5) . .
C11 N2 Cu1 118.1(6) . .
C27 N3 C28 115.4(7) . .
C27 N3 Cu2 124.9(5) . .
C28 N3 Cu2 119.6(6) . .
C31 N4 C30 113.0(6) . .
C31 N4 Cu2 122.1(5) . .
C30 N4 Cu2 124.5(5) . .
C39 N5 Cu2 143.5(6) . .
C41 N7 Cu1 142.6(5) . 1_565
C42 N8 Ce1 142.4(6) . 1_565
C2 O1 C1 118.2(5) . .
C2 O1 Ce1 117.0(3) . .
C1 O1 Ce1 124.9(4) . .
C7 O2 Cu1 127.0(4) . .
C7 O2 Ce1 120.3(3) . .
Cu1 O2 Ce1 108.41(19) . .
C18 O3 Cu1 125.2(4) . .
C18 O3 Ce1 124.2(4) . .
Cu1 O3 Ce1 108.42(19) . .
C17 O4 C19 116.1(6) . .
C17 O4 Ce1 119.7(4) . .
C19 O4 Ce1 123.7(4) . .
C21 O5 C20 114.5(5) . .
C21 O5 Ce1 117.0(4) . .
C20 O5 Ce1 128.0(4) . .
C26 O6 Cu2 128.1(4) . .
C26 O6 Ce1 120.3(4) . .
Cu2 O6 Ce1 110.07(18) . .
C37 O7 Cu2 124.4(4) . .
C37 O7 Ce1 126.0(3) . .
Cu2 O7 Ce1 108.48(18) . .
C36 O8 C38 117.6(5) . .
C36 O8 Ce1 119.4(3) . .
C38 O8 Ce1 122.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.430(7) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 O1 1.367(8) .
C2 C3 1.394(9) .
C2 C7 1.418(8) .
C3 C4 1.353(11) .
C3 H3 0.9300 .
C4 C5 1.366(11) .
C4 H4 0.9300 .
C5 C6 1.426(9) .
C5 H5 0.9300 .
C6 C7 1.389(9) .
C6 C8 1.438(9) .
C7 O2 1.325(7) .
C8 N1 1.290(8) .
C8 H8 0.9300 .
C9 C10 1.41(2) .
C9 N1 1.486(9) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.516(19) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N2 1.494(9) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C10A H10C 0.9700 .
C10A H10D 0.9700 .
C12 N2 1.251(9) .
C12 C13 1.437(11) .
C12 H12 0.9300 .
C13 C18 1.406(8) .
C13 C14 1.418(11) .
C14 C15 1.338(12) .
C14 H14 0.9300 .
C15 C16 1.396(11) .
C15 H15 0.9300 .
C16 C17 1.371(10) .
C16 H16 0.9300 .
C17 O4 1.394(7) .
C17 C18 1.400(10) .
C18 O3 1.332(7) .
C19 O4 1.439(8) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 O5 1.438(7) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.361(10) .
C21 O5 1.399(7) .
C21 C26 1.403(10) .
C22 C23 1.419(10) .
C22 H22 0.9300 .
C23 C24 1.368(12) .
C23 H23 0.9300 .
C24 C25 1.389(10) .
C24 H24 0.9300 .
C25 C26 1.429(8) .
C25 C27 1.442(11) .
C26 O6 1.330(8) .
C27 N3 1.258(9) .
C27 H27 0.9300 .
C28 C29 1.270(19) .
C28 N3 1.478(10) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.60(2) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N4 1.488(8) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C29A H29C 0.9700 .
C29A H29D 0.9700 .
C31 N4 1.269(9) .
C31 C32 1.452(9) .
C31 H31 0.9300 .
C32 C37 1.395(9) .
C32 C33 1.416(10) .
C33 C34 1.347(10) .
C33 H33 0.9300 .
C34 C35 1.407(11) .
C34 H34 0.9300 .
C35 C36 1.367(10) .
C35 H35 0.9300 .
C36 O8 1.391(8) .
C36 C37 1.406(8) .
C37 O7 1.326(7) .
C38 O8 1.449(7) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 N5 1.136(8) .
C39 Mo1 2.143(8) .
C40 N6 1.146(8) .
C40 Mo1 2.162(8) .
C41 N7 1.129(8) .
C41 Mo1 2.161(7) .
C42 N8 1.128(8) .
C42 Mo1 2.165(7) .
C43 N9 1.148(8) .
C43 Mo1 2.174(7) .
C44 N10 1.123(10) .
C44 Mo1 2.143(9) .
C45 N11 1.136(8) .
C45 Mo1 2.158(7) .
C46 N12 1.154(9) .
C46 Mo1 2.160(8) .
Cu1 N1 1.960(6) .
Cu1 O2 1.967(3) .
Cu1 O3 1.997(5) .
Cu1 N2 1.999(5) .
Cu1 N7 2.318(6) 1_545
Cu2 O6 1.953(4) .
Cu2 N3 1.971(6) .
Cu2 N4 1.971(6) .
Cu2 O7 1.983(4) .
Cu2 N5 2.345(7) .
Ce1 O6 2.447(4) .
Ce1 O3 2.456(4) .
Ce1 O7 2.461(4) .
Ce1 O2 2.482(4) .
Ce1 O1 2.576(4) .
Ce1 O4 2.579(5) .
Ce1 O5 2.580(4) .
Ce1 N8 2.584(7) 1_545
Ce1 O8 2.630(5) .
N7 Cu1 2.318(6) 1_565
N8 Ce1 2.584(7) 1_565
