#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:45:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179490 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/87/4338756.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_4338756
loop_
_publ_author_name
'Lampropoulos, Christos'
'Thuijs, Annaliese E.'
'Mitchell, Kylie J.'
'Abboud, Khalil A.'
'Christou, George'
_publ_section_title
;
 Manganese/Cerium Clusters Spanning a Range of Oxidation Levels and CeMn8,
 Ce2Mn4, and Ce6Mn4 Nuclearities: Structural, Magnetic, and EPR
 Properties.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6805
_journal_page_last               6816
_journal_paper_doi               10.1021/ic500617f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C62 H78 Ce6 Mn4 N16 O44'
_chemical_formula_weight         2811.88
_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                 104.253(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0419(16)
_cell_length_b                   14.3165(16)
_cell_length_c                   24.551(3)
_cell_measurement_reflns_used    109
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     4783.6(10)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.14 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω 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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25901
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.394
_exptl_absorpt_correction_T_max  0.9039
_exptl_absorpt_correction_T_min  0.5341
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 1998)'
_exptl_crystal_colour            brown/green
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.198
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         8408
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0713P)²+58.1006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                6188
_reflns_number_total             8408
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic500617f_si_001.cif
_cod_data_source_block           xl18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338756--4338758.cif.
;
_cod_original_cell_volume        4783.5(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4338756
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.50109(5) 0.31916(5) -0.01495(3) 0.0330(2) Uani 1 1 d . . .
Ce2 Ce 0.68363(5) 0.50559(5) -0.00731(3) 0.0269(2) Uani 1 1 d . . .
Ce3 Ce 0.43161(5) 0.52018(5) -0.10889(3) 0.0264(2) Uani 1 1 d . . .
Mn4 Mn 0.63465(13) 0.43850(14) -0.14288(7) 0.0306(5) Uani 1 1 d . . .
Mn5 Mn 0.62886(13) 0.63106(14) -0.12205(7) 0.0323(5) Uani 1 1 d . . .
O1 O 0.4712(10) 0.2278(9) -0.1031(5) 0.072(4) Uani 1 1 d . . .
O2 O 0.6159(10) 0.2118(9) -0.0449(6) 0.077(4) Uani 1 1 d . . .
O3 O 0.5829(17) 0.1291(11) -0.1288(8) 0.149(8) Uani 1 1 d . . .
O4 O 0.5339(9) 0.1901(8) 0.0521(5) 0.061(3) Uani 1 1 d . . .
O5 O 0.3871(8) 0.1949(8) -0.0080(4) 0.059(3) Uani 1 1 d . . .
O6 O 0.4156(15) 0.0631(14) 0.0579(9) 0.150(8) Uani 1 1 d . . .
O7 O 0.3854(6) 0.4153(6) -0.0521(3) 0.0278(18) Uani 1 1 d . . .
O8 O 0.5611(5) 0.4237(6) -0.0713(3) 0.0287(18) Uani 1 1 d . . .
O9 O 0.3873(6) 0.6000(6) -0.0400(3) 0.0306(19) Uani 1 1 d . . .
O10 O 0.5693(6) 0.6129(6) -0.0608(3) 0.032(2) Uani 1 1 d . . .
O11 O 0.7112(6) 0.5317(6) -0.0983(3) 0.0292(19) Uani 1 1 d . . .
O12 O 0.5494(6) 0.5404(6) -0.1645(3) 0.0298(19) Uani 1 1 d . . .
O13 O 0.7282(6) 0.3389(7) -0.1157(3) 0.042(2) Uani 1 1 d . . .
O14 O 0.7798(6) 0.3776(7) -0.0256(3) 0.043(2) Uani 1 1 d . . .
O15 O 0.7183(7) 0.7257(6) -0.0813(4) 0.040(2) Uani 1 1 d . . .
O16 O 0.7784(6) 0.6453(7) -0.0012(3) 0.039(2) Uani 1 1 d . . .
O17 O 0.5452(6) 0.3482(7) -0.1887(3) 0.042(2) Uani 1 1 d . . .
O18 O 0.4000(6) 0.4001(7) -0.1783(3) 0.039(2) Uani 1 1 d . . .
O19 O 0.5419(6) 0.7356(6) -0.1534(3) 0.038(2) Uani 1 1 d . . .
O20 O 0.3970(6) 0.6670(6) -0.1582(3) 0.038(2) Uani 1 1 d . . .
O21 O 0.8119(6) 0.4901(7) 0.0758(3) 0.038(2) Uani 1 1 d . . .
O22 O 0.7414(6) 0.4772(7) 0.1478(3) 0.039(2) Uani 1 1 d . . .
N1 N 0.5579(18) 0.1902(11) -0.0913(9) 0.093(7) Uani 1 1 d . . .
N2 N 0.4456(18) 0.1556(12) 0.0330(8) 0.094(6) Uani 1 1 d . . .
N3 N 0.7053(8) 0.4423(9) -0.2186(4) 0.045(3) Uani 1 1 d . . .
N4 N 0.6939(8) 0.6569(8) -0.1872(5) 0.041(3) Uani 1 1 d . . .
C1 C 0.7842(10) 0.3264(11) -0.0650(6) 0.047(4) Uani 1 1 d . . .
C2 C 0.8530(15) 0.2473(15) -0.0594(7) 0.097(8) Uani 1 1 d . . .
H2A H 0.8910 0.2423 -0.0203 0.145 Uiso 1 1 calc R . .
H2B H 0.8978 0.2576 -0.0838 0.145 Uiso 1 1 calc R . .
H2C H 0.8160 0.1894 -0.0705 0.145 Uiso 1 1 calc R . .
C3 C 0.7781(9) 0.7142(10) -0.0327(5) 0.039(3) Uani 1 1 d . . .
C4 C 0.8481(11) 0.7958(12) -0.0103(6) 0.060(4) Uani 1 1 d . . .
H4A H 0.8903 0.7791 0.0265 0.089 Uiso 1 1 calc R . .
H4B H 0.8097 0.8515 -0.0066 0.089 Uiso 1 1 calc R . .
H4C H 0.8890 0.8086 -0.0365 0.089 Uiso 1 1 calc R . .
C5 C 0.4501(11) 0.3447(10) -0.1991(5) 0.041(3) Uani 1 1 d . . .
C6 C 0.4022(11) 0.2718(13) -0.2405(8) 0.072(5) Uani 1 1 d . . .
H6A H 0.3307 0.2750 -0.2458 0.108 Uiso 1 1 calc R . .
H6B H 0.4257 0.2099 -0.2262 0.108 Uiso 1 1 calc R . .
H6C H 0.4187 0.2827 -0.2765 0.108 Uiso 1 1 calc R . .
C7 C 0.4478(9) 0.7331(10) -0.1674(5) 0.036(3) Uani 1 1 d . . .
C8 C 0.3993(12) 0.8209(12) -0.1946(7) 0.067(5) Uani 1 1 d . . .
H8A H 0.3278 0.8129 -0.2041 0.100 Uiso 1 1 calc R . .
H8B H 0.4209 0.8336 -0.2289 0.100 Uiso 1 1 calc R . .
H8C H 0.4176 0.8734 -0.1685 0.100 Uiso 1 1 calc R . .
C9 C 0.8155(9) 0.4784(10) 0.1276(5) 0.036(3) Uani 1 1 d . . .
C10 C 0.9144(9) 0.4680(12) 0.1663(5) 0.050(4) Uani 1 1 d . . .
H10A H 0.9077 0.4587 0.2047 0.075 Uiso 1 1 calc R . .
H10B H 0.9531 0.5245 0.1648 0.075 Uiso 1 1 calc R . .
H10C H 0.9477 0.4139 0.1549 0.075 Uiso 1 1 calc R . .
C11 C 0.6494(11) 0.4352(12) -0.2704(5) 0.053(4) Uani 1 1 d . . .
H11A H 0.5802 0.4407 -0.2763 0.063 Uiso 1 1 calc R . .
C12 C 0.6879(13) 0.4202(14) -0.3162(7) 0.072(5) Uani 1 1 d . . .
H12A H 0.6465 0.4186 -0.3532 0.087 Uiso 1 1 calc R . .
C13 C 0.7880(13) 0.4076(13) -0.3069(8) 0.068(5) Uani 1 1 d . . .
H13A H 0.8167 0.3919 -0.3369 0.081 Uiso 1 1 calc R . .
C14 C 0.8441(12) 0.4181(14) -0.2539(7) 0.067(5) Uani 1 1 d . . .
H14A H 0.9136 0.4148 -0.2469 0.080 Uiso 1 1 calc R . .
C15 C 0.8017(11) 0.4331(13) -0.2112(7) 0.061(5) Uani 1 1 d . . .
H15A H 0.8425 0.4372 -0.1741 0.073 Uiso 1 1 calc R . .
C16 C 0.6441(11) 0.6667(12) -0.2389(6) 0.054(4) Uani 1 1 d . . .
H16A H 0.5749 0.6589 -0.2472 0.065 Uiso 1 1 calc R . .
C17 C 0.6862(14) 0.6877(13) -0.2823(7) 0.073(6) Uani 1 1 d . . .
H17A H 0.6460 0.6967 -0.3192 0.087 Uiso 1 1 calc R . .
C18 C 0.7849(13) 0.6956(13) -0.2726(7) 0.069(5) Uani 1 1 d . . .
H18A H 0.8150 0.7088 -0.3024 0.083 Uiso 1 1 calc R . .
C19 C 0.8398(12) 0.6845(12) -0.2193(7) 0.065(5) Uani 1 1 d . . .
H19A H 0.9092 0.6911 -0.2110 0.078 Uiso 1 1 calc R . .
C20 C 0.7939(10) 0.6633(11) -0.1771(6) 0.049(4) Uani 1 1 d . . .
H20A H 0.8329 0.6530 -0.1401 0.059 Uiso 1 1 calc R . .
N5 N 0.2348(17) 0.0499(17) -0.2140(10) 0.125(8) Uani 1 1 d . . .
C21 C 0.1380(16) 0.0368(18) -0.2045(9) 0.098(7) Uani 1 1 d . . .
H21A H 0.0823 0.0330 -0.2355 0.117 Uiso 1 1 calc R . .
C22 C 0.127(2) 0.0298(18) -0.1519(10) 0.112(9) Uani 1 1 d . . .
H22A H 0.0623 0.0328 -0.1460 0.135 Uiso 1 1 calc R . .
C23 C 0.206(2) 0.0185(16) -0.1062(8) 0.098(8) Uani 1 1 d . . .
H23A H 0.1959 0.0041 -0.0702 0.117 Uiso 1 1 calc R . .
C24 C 0.301(2) 0.0290(16) -0.1144(13) 0.115(9) Uani 1 1 d . . .
H24A H 0.3559 0.0265 -0.0828 0.138 Uiso 1 1 calc R . .
C25 C 0.3167(17) 0.0430(17) -0.1681(10) 0.096(7) Uani 1 1 d . . .
H25A H 0.3814 0.0477 -0.1733 0.115 Uiso 1 1 calc R . .
N6 N 0.9693(19) 0.7225(18) 0.1518(11) 0.151(9) Uiso 1 1 d D . .
C26 C 0.8815(16) 0.7253(15) 0.1443(9) 0.083(6) Uiso 1 1 d D . .
C27 C 0.7810(13) 0.7230(13) 0.1311(8) 0.072(5) Uiso 1 1 d D . .
H27A H 0.7572 0.7557 0.1603 0.108 Uiso 1 1 calc R . .
H27B H 0.7587 0.6579 0.1289 0.108 Uiso 1 1 calc R . .
H27C H 0.7552 0.7537 0.0948 0.108 Uiso 1 1 calc R . .
N7' N 0.027(3) -0.248(5) -0.1063(18) 0.09(2) Uiso 0.43(8) 1 d P A 2
N7 N 0.037(3) -0.182(4) -0.1131(16) 0.112(19) Uiso 0.57(8) 1 d P A 1
C28 C 0.1105(17) -0.2263(15) -0.1012(9) 0.079(5) Uiso 1 1 d . . .
C29 C 0.2171(13) -0.2311(13) -0.0889(8) 0.072(5) Uiso 1 1 d . A .
H29A H 0.2383 -0.2961 -0.0820 0.108 Uiso 1 1 calc R . .
H29B H 0.2455 -0.1936 -0.0554 0.108 Uiso 1 1 calc R . .
H29C H 0.2394 -0.2067 -0.1209 0.108 Uiso 1 1 calc R . .
N8 N 0.856(4) 0.026(7) -0.004(4) 0.30(5) Uiso 0.50 1 d PD B -3
C30 C 0.944(4) 0.010(7) 0.011(3) 0.24(5) Uiso 0.50 1 d PD B -3
C31 C 1.026(3) -0.018(3) 0.0505(17) 0.082(12) Uiso 0.50 1 d PD B -3
H31A H 1.0058 -0.0405 0.0838 0.123 Uiso 0.50 1 d PR B -3
H31B H 1.0717 0.0338 0.0609 0.123 Uiso 0.50 1 d PR B -3
H31C H 1.0577 -0.0693 0.0351 0.123 Uiso 0.50 1 d PR B -3
N9 N 1.034(4) 0.400(3) 0.056(2) 0.18(2) Uiso 0.50 1 d PD C -4
C32 C 1.014(3) 0.459(3) 0.0195(16) 0.063(10) Uiso 0.50 1 d PD C -4
C33 C 0.981(3) 0.497(3) -0.0323(17) 0.082(13) Uiso 0.50 1 d PD C -4
H33A H 0.9723 0.4407 -0.0557 0.123 Uiso 0.50 1 d PR C -4
H33B H 1.0296 0.5380 -0.0430 0.123 Uiso 0.50 1 d PR C -4
H33C H 0.9184 0.5301 -0.0379 0.123 Uiso 0.50 1 d PR C -4
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'
Mn Mn 0.3368 0.7283 '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'
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
O9 Ce1 O7 106.3(3) 3_665 .
O9 Ce1 O8 73.2(3) 3_665 .
O7 Ce1 O8 71.6(3) . .
O9 Ce1 O5 138.2(3) 3_665 .
O7 Ce1 O5 93.3(4) . .
O8 Ce1 O5 148.5(3) . .
O9 Ce1 O4 89.8(4) 3_665 .
O7 Ce1 O4 140.0(3) . .
O8 Ce1 O4 148.2(3) . .
O5 Ce1 O4 54.3(4) . .
O9 Ce1 O2 95.4(4) 3_665 .
O7 Ce1 O2 138.8(4) . .
O8 Ce1 O2 82.2(4) . .
O5 Ce1 O2 93.2(4) . .
O4 Ce1 O2 72.6(4) . .
O9 Ce1 O1 141.1(4) 3_665 .
O7 Ce1 O1 91.2(4) . .
O8 Ce1 O1 80.1(3) . .
O5 Ce1 O1 72.6(4) . .
O4 Ce1 O1 98.8(4) . .
O2 Ce1 O1 52.6(5) . .
O9 Ce1 O10 71.5(3) 3_665 3_665
O7 Ce1 O10 70.8(3) . 3_665
O8 Ce1 O10 117.2(3) . 3_665
O5 Ce1 O10 81.1(3) . 3_665
O4 Ce1 O10 80.6(3) . 3_665
O2 Ce1 O10 150.3(4) . 3_665
O1 Ce1 O10 147.2(4) . 3_665
O9 Ce1 N2 114.9(5) 3_665 .
O7 Ce1 N2 116.8(5) . .
O8 Ce1 N2 163.6(4) . .
O5 Ce1 N2 26.6(5) . .
O4 Ce1 N2 27.7(5) . .
O2 Ce1 N2 82.8(5) . .
O1 Ce1 N2 85.5(5) . .
O10 Ce1 N2 79.2(4) 3_665 .
O9 Ce1 N1 118.7(5) 3_665 .
O7 Ce1 N1 115.8(5) . .
O8 Ce1 N1 80.0(3) . .
O5 Ce1 N1 82.5(4) . .
O4 Ce1 N1 85.3(4) . .
O2 Ce1 N1 25.9(5) . .
O1 Ce1 N1 26.7(5) . .
O10 Ce1 N1 162.6(4) 3_665 .
N2 Ce1 N1 83.6(4) . .
O9 Ce1 Ce3 90.7(2) 3_665 .
O7 Ce1 Ce3 34.5(2) . .
O8 Ce1 Ce3 37.08(19) . .
O5 Ce1 Ce3 122.8(3) . .
O4 Ce1 Ce3 174.1(3) . .
O2 Ce1 Ce3 113.2(3) . .
O1 Ce1 Ce3 84.4(3) . .
O10 Ce1 Ce3 93.99(19) 3_665 .
N2 Ce1 Ce3 149.0(5) . .
N1 Ce1 Ce3 99.6(4) . .
O9 Ce1 Ce2 35.0(2) 3_665 .
O7 Ce1 Ce2 90.1(2) . .
O8 Ce1 Ce2 38.25(19) . .
O5 Ce1 Ce2 173.2(3) . .
O4 Ce1 Ce2 120.1(3) . .
O2 Ce1 Ce2 88.2(3) . .
O1 Ce1 Ce2 113.2(3) . .
O10 Ce1 Ce2 94.46(19) 3_665 .
N2 Ce1 Ce2 147.6(5) . .
N1 Ce1 Ce2 101.4(4) . .
Ce3 Ce1 Ce2 62.36(2) . .
O7 Ce2 O9 72.0(3) 3_665 3_665
O7 Ce2 O8 109.0(3) 3_665 .
O9 Ce2 O8 70.7(3) 3_665 .
O7 Ce2 O10 72.0(3) 3_665 .
O9 Ce2 O10 113.0(3) 3_665 .
O8 Ce2 O10 70.6(3) . .
O7 Ce2 O21 81.2(3) 3_665 .
O9 Ce2 O21 80.5(3) 3_665 .
O8 Ce2 O21 143.8(3) . .
O10 Ce2 O21 143.4(3) . .
O7 Ce2 O14 149.9(3) 3_665 .
O9 Ce2 O14 85.7(3) 3_665 .
O8 Ce2 O14 81.1(3) . .
O10 Ce2 O14 137.0(3) . .
O21 Ce2 O14 75.2(3) . .
O7 Ce2 O16 81.9(3) 3_665 .
O9 Ce2 O16 146.1(3) 3_665 .
O8 Ce2 O16 140.2(3) . .
O10 Ce2 O16 77.5(3) . .
O21 Ce2 O16 74.4(3) . .
O14 Ce2 O16 108.9(3) . .
O7 Ce2 O11 136.3(3) 3_665 .
O9 Ce2 O11 140.6(3) 3_665 .
O8 Ce2 O11 73.3(3) . .
O10 Ce2 O11 68.0(3) . .
O21 Ce2 O11 123.7(3) . .
O14 Ce2 O11 73.4(3) . .
O16 Ce2 O11 73.2(3) . .
O7 Ce2 Mn5 103.6(2) 3_665 .
O9 Ce2 Mn5 139.8(2) 3_665 .
O8 Ce2 Mn5 73.64(19) . .
O10 Ce2 Mn5 35.26(19) . .
O21 Ce2 Mn5 139.4(2) . .
O14 Ce2 Mn5 106.5(2) . .
O16 Ce2 Mn5 66.6(2) . .
O11 Ce2 Mn5 33.5(2) . .
O7 Ce2 Mn4 140.3(2) 3_665 .
O9 Ce2 Mn4 107.8(2) 3_665 .
O8 Ce2 Mn4 41.91(18) . .
O10 Ce2 Mn4 72.07(19) . .
O21 Ce2 Mn4 138.5(2) . .
O14 Ce2 Mn4 65.3(2) . .
O16 Ce2 Mn4 106.0(2) . .
O11 Ce2 Mn4 32.99(19) . .
Mn5 Ce2 Mn4 50.04(5) . .
O7 Ce2 Ce3 36.3(2) 3_665 3_665
O9 Ce2 Ce3 36.52(19) 3_665 3_665
O8 Ce2 Ce3 94.63(18) . 3_665
O10 Ce2 Ce3 97.40(19) . 3_665
O21 Ce2 Ce3 72.91(19) . 3_665
O14 Ce2 Ce3 116.9(2) . 3_665
O16 Ce2 Ce3 112.7(2) . 3_665
O11 Ce2 Ce3 163.25(19) . 3_665
Mn5 Ce2 Ce3 132.65(4) . 3_665
Mn4 Ce2 Ce3 136.53(4) . 3_665
O7 Ce2 Ce1 89.5(2) 3_665 .
O9 Ce2 Ce1 32.57(19) 3_665 .
O8 Ce2 Ce1 38.10(18) . .
O10 Ce2 Ce1 94.2(2) . .
O21 Ce2 Ce1 110.4(2) . .
O14 Ce2 Ce1 81.5(2) . .
O16 Ce2 Ce1 169.6(2) . .
O11 Ce2 Ce1 109.74(19) . .
Mn5 Ce2 Ce1 110.01(4) . .
Mn4 Ce2 Ce1 76.83(4) . .
Ce3 Ce2 Ce1 61.678(19) 3_665 .
O7 Ce3 O9 72.4(3) . .
O7 Ce3 O8 70.7(3) . .
O9 Ce3 O8 110.0(3) . .
O7 Ce3 O22 80.7(3) . 3_665
O9 Ce3 O22 81.4(3) . 3_665
O8 Ce3 O22 143.3(3) . 3_665
O7 Ce3 O18 86.0(3) . .
O9 Ce3 O18 149.9(3) . .
O8 Ce3 O18 80.9(3) . .
O22 Ce3 O18 74.5(3) 3_665 .
O7 Ce3 O10 112.6(3) . .
O9 Ce3 O10 71.8(3) . .
O8 Ce3 O10 70.9(3) . .
O22 Ce3 O10 143.7(3) 3_665 .
O18 Ce3 O10 137.4(3) . .
O7 Ce3 O12 140.8(3) . .
O9 Ce3 O12 136.1(3) . .
O8 Ce3 O12 73.3(3) . .
O22 Ce3 O12 123.1(3) 3_665 .
O18 Ce3 O12 73.4(3) . .
O10 Ce3 O12 68.3(3) . .
O7 Ce3 O20 146.9(3) . .
O9 Ce3 O20 82.9(3) . .
O8 Ce3 O20 140.3(3) . .
O22 Ce3 O20 74.1(3) 3_665 .
O18 Ce3 O20 106.9(3) . .
O10 Ce3 O20 78.7(3) . .
O12 Ce3 O20 72.1(3) . .
O7 Ce3 Mn5 139.8(2) . .
O9 Ce3 Mn5 103.0(2) . .
O8 Ce3 Mn5 74.1(2) . .
O22 Ce3 Mn5 139.1(2) 3_665 .
O18 Ce3 Mn5 106.97(19) . .
O10 Ce3 Mn5 35.24(18) . .
O12 Ce3 Mn5 33.9(2) . .
O20 Ce3 Mn5 66.4(2) . .
O7 Ce3 Mn4 108.2(2) . .
O9 Ce3 Mn4 140.2(2) . .
O8 Ce3 Mn4 41.75(18) . .
O22 Ce3 Mn4 138.4(2) 3_665 .
O18 Ce3 Mn4 65.98(19) . .
O10 Ce3 Mn4 71.71(19) . .
O12 Ce3 Mn4 32.88(19) . .
O20 Ce3 Mn4 104.8(2) . .
Mn5 Ce3 Mn4 49.96(5) . .
O7 Ce3 Ce2 36.15(19) . 3_665
O9 Ce3 Ce2 37.1(2) . 3_665
O8 Ce3 Ce2 94.92(18) . 3_665
O22 Ce3 Ce2 73.08(19) 3_665 3_665
O18 Ce3 Ce2 116.6(2) . 3_665
O10 Ce3 Ce2 97.49(18) . 3_665
O12 Ce3 Ce2 163.69(19) . 3_665
O20 Ce3 Ce2 114.12(19) . 3_665
Mn5 Ce3 Ce2 132.70(4) . 3_665
Mn4 Ce3 Ce2 136.67(4) . 3_665
O7 Ce3 Ce1 32.8(2) . .
O9 Ce3 Ce1 90.3(2) . .
O8 Ce3 Ce1 37.90(19) . .
O22 Ce3 Ce1 110.6(2) 3_665 .
O18 Ce3 Ce1 81.8(2) . .
O10 Ce3 Ce1 93.9(2) . .
O12 Ce3 Ce1 109.72(19) . .
O20 Ce3 Ce1 171.1(2) . .
Mn5 Ce3 Ce1 109.98(4) . .
Mn4 Ce3 Ce1 76.89(4) . .
Ce2 Ce3 Ce1 61.759(19) 3_665 .
O12 Mn4 O11 81.2(4) . .
O12 Mn4 O13 175.6(4) . .
O11 Mn4 O13 94.6(4) . .
O12 Mn4 O17 94.4(4) . .
O11 Mn4 O17 175.0(4) . .
O13 Mn4 O17 89.8(4) . .
O12 Mn4 O8 84.9(3) . .
O11 Mn4 O8 85.4(3) . .
O13 Mn4 O8 93.7(3) . .
O17 Mn4 O8 91.9(3) . .
O12 Mn4 N3 97.2(4) . .
O11 Mn4 N3 98.8(4) . .
O13 Mn4 N3 84.5(4) . .
O17 Mn4 N3 83.9(4) . .
O8 Mn4 N3 175.5(4) . .
O12 Mn4 Mn5 40.9(3) . .
O11 Mn4 Mn5 40.3(3) . .
O13 Mn4 Mn5 134.9(3) . .
O17 Mn4 Mn5 135.3(3) . .
O8 Mn4 Mn5 84.9(2) . .
N3 Mn4 Mn5 99.3(3) . .
O12 Mn4 Ce2 91.1(2) . .
O11 Mn4 Ce2 43.7(2) . .
O13 Mn4 Ce2 85.1(2) . .
O17 Mn4 Ce2 134.7(3) . .
O8 Mn4 Ce2 43.9(2) . .
N3 Mn4 Ce2 139.8(3) . .
Mn5 Mn4 Ce2 63.14(5) . .
O12 Mn4 Ce3 44.1(2) . .
O11 Mn4 Ce3 90.4(2) . .
O13 Mn4 Ce3 135.4(3) . .
O17 Mn4 Ce3 84.8(3) . .
O8 Mn4 Ce3 42.5(2) . .
N3 Mn4 Ce3 138.3(3) . .
Mn5 Mn4 Ce3 63.27(5) . .
Ce2 Mn4 Ce3 68.65(4) . .
O11 Mn5 O12 83.2(3) . .
O11 Mn5 O10 90.5(3) . .
O12 Mn5 O10 91.6(3) . .
O11 Mn5 O15 95.7(4) . .
O12 Mn5 O15 175.9(3) . .
O10 Mn5 O15 92.4(4) . .
O11 Mn5 O19 175.5(3) . .
O12 Mn5 O19 94.8(4) . .
O10 Mn5 O19 93.5(3) . .
O15 Mn5 O19 86.1(4) . .
O11 Mn5 N4 91.1(4) . .
O12 Mn5 N4 90.5(4) . .
O10 Mn5 N4 177.4(4) . .
O15 Mn5 N4 85.5(4) . .
O19 Mn5 N4 84.9(4) . .
O11 Mn5 Mn4 41.7(3) . .
O12 Mn5 Mn4 41.5(2) . .
O10 Mn5 Mn4 92.8(3) . .
O15 Mn5 Mn4 137.1(3) . .
O19 Mn5 Mn4 136.0(3) . .
N4 Mn5 Mn4 89.8(3) . .
O11 Mn5 Ce2 45.9(2) . .
O12 Mn5 Ce2 94.6(2) . .
O10 Mn5 Ce2 45.8(2) . .
O15 Mn5 Ce2 87.4(3) . .
O19 Mn5 Ce2 138.4(2) . .
N4 Mn5 Ce2 135.4(3) . .
Mn4 Mn5 Ce2 66.82(5) . .
O11 Mn5 Ce3 94.3(2) . .
O12 Mn5 Ce3 46.4(2) . .
O10 Mn5 Ce3 46.5(2) . .
O15 Mn5 Ce3 137.7(3) . .
O19 Mn5 Ce3 87.1(3) . .
N4 Mn5 Ce3 135.2(3) . .
Mn4 Mn5 Ce3 66.77(6) . .
Ce2 Mn5 Ce3 70.98(4) . .
N1 O1 Ce1 94.3(11) . .
N1 O2 Ce1 95.6(11) . .
N2 O4 Ce1 92.2(10) . .
N2 O5 Ce1 94.1(11) . .
Ce1 O7 Ce2 116.7(3) . 3_665
Ce1 O7 Ce3 112.7(3) . .
Ce2 O7 Ce3 107.6(3) 3_665 .
Mn4 O8 Ce3 95.8(3) . .
Mn4 O8 Ce1 145.5(4) . .
Ce3 O8 Ce1 105.0(3) . .
Mn4 O8 Ce2 94.2(3) . .
Ce3 O8 Ce2 110.4(3) . .
Ce1 O8 Ce2 103.7(3) . .
Ce1 O9 Ce3 117.0(3) 3_665 .
Ce1 O9 Ce2 112.4(3) 3_665 3_665
Ce3 O9 Ce2 106.4(3) . 3_665
Mn5 O10 Ce2 99.0(3) . .
Mn5 O10 Ce3 98.2(3) . .
Ce2 O10 Ce3 105.5(3) . .
Mn5 O10 Ce1 149.4(4) . 3_665
Ce2 O10 Ce1 100.2(3) . 3_665
Ce3 O10 Ce1 99.4(3) . 3_665
Mn5 O11 Mn4 98.0(4) . .
Mn5 O11 Ce2 100.6(3) . .
Mn4 O11 Ce2 103.4(3) . .
Mn5 O12 Mn4 97.5(4) . .
Mn5 O12 Ce3 99.7(3) . .
Mn4 O12 Ce3 103.0(3) . .
C1 O13 Mn4 128.5(9) . .
C1 O14 Ce2 138.5(9) . .
C3 O15 Mn5 125.3(9) . .
C3 O16 Ce2 134.7(8) . .
C5 O17 Mn4 128.5(8) . .
C5 O18 Ce3 136.5(9) . .
C7 O19 Mn5 125.7(9) . .
C7 O20 Ce3 134.7(8) . .
C9 O21 Ce2 134.9(8) . .
C9 O22 Ce3 134.6(8) . 3_665
O2 N1 O1 117.5(14) . .
O2 N1 O3 123(2) . .
O1 N1 O3 120(2) . .
O2 N1 Ce1 58.5(8) . .
O1 N1 Ce1 59.0(8) . .
O3 N1 Ce1 178(2) . .
O5 N2 O4 119.4(15) . .
O5 N2 O6 120(2) . .
O4 N2 O6 120.1(19) . .
O5 N2 Ce1 59.3(8) . .
O4 N2 Ce1 60.1(8) . .
O6 N2 Ce1 178.1(12) . .
C11 N3 C15 117.8(12) . .
C11 N3 Mn4 120.0(9) . .
C15 N3 Mn4 120.9(9) . .
C16 N4 C20 116.9(12) . .
C16 N4 Mn5 123.0(9) . .
C20 N4 Mn5 120.2(9) . .
O14 C1 O13 122.2(13) . .
O14 C1 C2 123.1(13) . .
O13 C1 C2 114.7(13) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O16 C3 O15 125.0(12) . .
O16 C3 C4 118.1(12) . .
O15 C3 C4 116.6(12) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O18 C5 O17 123.5(12) . .
O18 C5 C6 121.0(13) . .
O17 C5 C6 115.5(11) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O20 C7 O19 125.0(12) . .
O20 C7 C8 120.1(12) . .
O19 C7 C8 114.8(12) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O22 C9 O21 124.3(11) . .
O22 C9 C10 118.7(11) . .
O21 C9 C10 117.0(11) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 C12 122.5(14) . .
N3 C11 H11A 118.7 . .
C12 C11 H11A 118.7 . .
C11 C12 C13 118.3(16) . .
C11 C12 H12A 120.9 . .
C13 C12 H12A 120.9 . .
C14 C13 C12 118.2(16) . .
C14 C13 H13A 120.9 . .
C12 C13 H13A 120.9 . .
C15 C14 C13 120.2(16) . .
C15 C14 H14A 119.9 . .
C13 C14 H14A 119.9 . .
N3 C15 C14 122.8(15) . .
N3 C15 H15A 118.6 . .
C14 C15 H15A 118.6 . .
N4 C16 C17 123.5(15) . .
N4 C16 H16A 118.2 . .
C17 C16 H16A 118.2 . .
C18 C17 C16 119.9(16) . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C19 118.5(14) . .
C17 C18 H18A 120.8 . .
C19 C18 H18A 120.8 . .
C18 C19 C20 119.4(16) . .
C18 C19 H19A 120.3 . .
C20 C19 H19A 120.3 . .
N4 C20 C19 121.8(15) . .
N4 C20 H20A 119.1 . .
C19 C20 H20A 119.1 . .
C25 N5 C21 119(2) . .
C22 C21 N5 120(2) . .
C22 C21 H21A 119.9 . .
N5 C21 H21A 119.9 . .
C21 C22 C23 122(3) . .
C21 C22 H22A 119.0 . .
C23 C22 H22A 119.0 . .
C22 C23 C24 118(2) . .
C22 C23 H23A 120.9 . .
C24 C23 H23A 120.9 . .
C25 C24 C23 122(3) . .
C25 C24 H24A 119.2 . .
C23 C24 H24A 119.2 . .
N5 C25 C24 119(2) . .
N5 C25 H25A 120.7 . .
C24 C25 H25A 120.7 . .
N6 C26 C27 174(3) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N7 C28 N7' 49(2) . .
N7 C28 C29 150(3) . .
N7' C28 C29 161(3) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N8 C30 C31 152(7) . .
C30 C31 H31A 109.0 . .
C30 C31 H31B 110.1 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.3 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N9 C32 C33 159(5) . .
C32 C33 H33A 100.6 . .
C32 C33 H33B 113.3 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 114.1 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O9 2.139(8) 3_665
Ce1 O7 2.153(8) .
Ce1 O8 2.332(8) .
Ce1 O5 2.427(11) .
Ce1 O4 2.443(11) .
Ce1 O2 2.468(11) .
Ce1 O1 2.475(11) .
Ce1 O10 2.506(8) 3_665
Ce1 N2 2.816(17) .
Ce1 N1 2.880(16) .
Ce1 Ce3 3.6669(10) .
Ce1 Ce2 3.6732(11) .
Ce2 O7 2.245(7) 3_665
Ce2 O9 2.280(8) 3_665
Ce2 O8 2.340(8) .
Ce2 O10 2.372(8) .
Ce2 O21 2.376(8) .
Ce2 O14 2.383(9) .
Ce2 O16 2.387(9) .
Ce2 O11 2.390(7) .
Ce2 Mn5 3.2690(19) .
Ce2 Mn4 3.3684(18) .
Ce2 Ce3 3.6284(9) 3_665
Ce3 O7 2.251(8) .
Ce3 O9 2.251(7) .
Ce3 O8 2.289(8) .
Ce3 O22 2.382(8) 3_665
Ce3 O18 2.385(9) .
Ce3 O10 2.402(8) .
Ce3 O12 2.407(7) .
Ce3 O20 2.414(9) .
Ce3 Mn5 3.2766(19) .
Ce3 Mn4 3.3711(19) .
Ce3 Ce2 3.6285(9) 3_665
Mn4 O12 1.879(8) .
Mn4 O11 1.885(8) .
Mn4 O13 1.943(9) .
Mn4 O17 1.954(9) .
Mn4 O8 2.256(7) .
Mn4 N3 2.313(10) .
Mn4 Mn5 2.809(3) .
Mn5 O11 1.835(8) .
Mn5 O12 1.856(9) .
Mn5 O10 1.910(8) .
Mn5 O15 1.948(9) .
Mn5 O19 1.965(9) .
Mn5 N4 2.062(11) .
O1 N1 1.30(2) .
O2 N1 1.26(2) .
O3 N1 1.38(2) .
O4 N2 1.31(2) .
O5 N2 1.26(2) .
O6 N2 1.56(2) .
O7 Ce2 2.245(7) 3_665
O9 Ce1 2.139(8) 3_665
O9 Ce2 2.280(8) 3_665
O10 Ce1 2.506(8) 3_665
O13 C1 1.312(16) .
O14 C1 1.227(16) .
O15 C3 1.289(15) .
O16 C3 1.253(16) .
O17 C5 1.297(16) .
O18 C5 1.250(15) .
O19 C7 1.282(14) .
O20 C7 1.240(15) .
O21 C9 1.272(14) .
O22 C9 1.259(14) .
O22 Ce3 2.382(8) 3_665
N3 C11 1.324(17) .
N3 C15 1.328(18) .
N4 C16 1.296(16) .
N4 C20 1.368(16) .
C1 C2 1.47(2) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.539(19) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.50(2) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.505(19) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.484(17) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.38(2) .
C11 H11A 0.9500 .
C12 C13 1.38(2) .
C12 H12A 0.9500 .
C13 C14 1.35(2) .
C13 H13A 0.9500 .
C14 C15 1.35(2) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C17 1.374(18) .
C16 H16A 0.9500 .
C17 C18 1.35(2) .
C17 H17A 0.9500 .
C18 C19 1.35(2) .
C18 H18A 0.9500 .
C19 C20 1.381(19) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
N5 C25 1.40(3) .
N5 C21 1.45(3) .
C21 C22 1.34(3) .
C21 H21A 0.9500 .
C22 C23 1.38(3) .
C22 H22A 0.9500 .
C23 C24 1.41(3) .
C23 H23A 0.9500 .
C24 C25 1.40(3) .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
N6 C26 1.20(3) .
C26 C27 1.37(2) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
N7' C28 1.19(5) .
N7 C28 1.18(4) .
C28 C29 1.45(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
N8 C30 1.22(3) .
C30 C31 1.36(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
N9 C32 1.22(3) .
C32 C33 1.36(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
