data_Mn3Ce2O5(Piv)9(DMF)3
_audit_creation_date               2023-09-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_address      'Laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China'
_publ_contact_author_email        'chunxizhang@iccas.ac.cn'
_publ_contact_author_name         'Yang Chen;Chunxi Zhang;Changhui Chen'
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C54 H102 Ce2 Mn3 N3 O26'
_chemical_formula_sum              'C54 H102 Ce2 Mn3 N3 O26'
_chemical_formula_weight           1654.44
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Mn Ce C H O N'
_chemical_oxdiff_usercomment       'Mn Ce C H O N'
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'
 'Mn' 'Mn' 0.3368 0.7283 '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'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             9
_space_group_name_H-M_alt          'C 1 c 1'
_space_group_name_Hall             'C -2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'x, -y, z+1/2'
 'x+1/2, y+1/2, z'
 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                     26.9694(9)
_cell_length_b                     11.9785(3)
_cell_length_c                     25.6270(8)
_cell_angle_alpha                  90
_cell_angle_beta                   117.924(4)
_cell_angle_gamma                  90
_cell_volume                       7315.0(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      17895
_cell_measurement_temperature      101.4(6)
_cell_measurement_theta_max        31.2430
_cell_measurement_theta_min        1.7770
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.796
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.55052
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              brown
_exptl_crystal_density_diffrn      1.502
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               3384
_exptl_crystal_size_max             0.2
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0394
_diffrn_reflns_av_unetI/netI       0.0536
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         33
_diffrn_reflns_limit_h_min         -34
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         33
_diffrn_reflns_limit_l_min         -32
_diffrn_reflns_number              29563
_diffrn_reflns_point_group_measured_fraction_full  0.884
_diffrn_reflns_point_group_measured_fraction_max  0.838
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.499
_diffrn_reflns_theta_min           1.709
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        101.4(6)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     45.00  81.00   0.50   15.00    --   -8.00  45.00 167.86   72
  2  ω    -88.00  33.00   0.50   15.00    --   -8.00  45.00  90.00  242
  3  ω     51.00  77.00   0.50   15.00    --   -8.00  45.00  90.00   52
  4  ω    -51.00  24.00   0.50   15.00    --   -8.00  45.00 167.86  150
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0050230000
_diffrn_orient_matrix_UB_12        -0.0194430000
_diffrn_orient_matrix_UB_13        -0.0232344000
_diffrn_orient_matrix_UB_21        -0.0236132000
_diffrn_orient_matrix_UB_22        0.0305950000
_diffrn_orient_matrix_UB_23        -0.0206684000
_diffrn_orient_matrix_UB_31        0.0174155000
_diffrn_orient_matrix_UB_32        0.0467981000
_diffrn_orient_matrix_UB_33        0.0036968000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage           0.677
_reflns_Friedel_fraction_full      0.769
_reflns_Friedel_fraction_max       0.677
_reflns_number_gt                  13399
_reflns_number_total               14092
_reflns_odcompleteness_completeness  99.90
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       27.42
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           2.412
_refine_diff_density_min           -1.325
_refine_diff_density_rms           0.131
_refine_ls_abs_structure_details
;
 Flack x determined using 5024 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.023(11)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.016
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       828
_refine_ls_number_reflns           14092
_refine_ls_number_restraints       133
_refine_ls_R_factor_all            0.0487
_refine_ls_R_factor_gt             0.0456
_refine_ls_restrained_S_all        1.035
_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)+(0.0612P)²+47.5715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1118
_refine_ls_wR_factor_ref           0.1148
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C8
 2.53 with sigma of 0.02
 C7-C9
 2.2 with sigma of 0.02
 C9-C8
 2.32 with sigma of 0.02
 N2-C9
 1.45 with sigma of 0.02
 N2-C8
 1.55 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C34) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,
 H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
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
 Ce1 Ce 0.50120(2) 0.27431(4) 0.51578(2) 0.01898(11) Uani 1 1 d . . . . .
 Ce2 Ce 0.44094(2) 0.53286(3) 0.51136(2) 0.01736(11) Uani 1 1 d . . . . .
 Mn1 Mn 0.39006(5) 0.30389(11) 0.53674(6) 0.0184(3) Uani 1 1 d . . . . .
 Mn2 Mn 0.36859(5) 0.32888(10) 0.42326(5) 0.0172(3) Uani 1 1 d . . . . .
 Mn3 Mn 0.59570(5) 0.51818(11) 0.55506(6) 0.0227(3) Uani 1 1 d . . . . .
 O1 O 0.4053(3) 0.2256(5) 0.4834(3) 0.0209(12) Uani 1 1 d . . . . .
 O2 O 0.4357(2) 0.3955(5) 0.4459(2) 0.0184(12) Uani 1 1 d . . . . .
 O3 O 0.3613(2) 0.4124(5) 0.4795(2) 0.0183(12) Uani 1 1 d . . . . .
 O4 O 0.4580(3) 0.3697(5) 0.5633(3) 0.0190(12) Uani 1 1 d . . . . .
 O5 O 0.5292(2) 0.4506(5) 0.5335(3) 0.0198(13) Uani 1 1 d . . . . .
 O6 O 0.5338(4) 0.0817(6) 0.5183(3) 0.047(2) Uani 1 1 d . . . . .
 O7 O 0.6689(3) 0.6019(6) 0.5827(3) 0.0329(16) Uani 1 1 d . . . . .
 O8 O 0.4199(4) 0.7344(6) 0.5143(4) 0.0391(19) Uani 1 1 d . . . . .
 O9 O 0.3727(3) 0.2374(5) 0.3633(3) 0.0254(13) Uani 1 1 d . . . . .
 O10 O 0.4611(3) 0.1840(6) 0.4197(3) 0.0308(15) Uani 1 1 d . . . . .
 O11 O 0.5620(4) 0.2830(7) 0.4733(4) 0.044(2) Uani 1 1 d . . . . .
 O12 O 0.6313(3) 0.4062(7) 0.5142(4) 0.046(2) Uani 1 1 d . . . . .
 O13 O 0.5943(3) 0.2630(6) 0.6018(4) 0.0409(19) Uani 1 1 d . . . . .
 O14 O 0.6379(3) 0.4265(8) 0.6260(3) 0.051(2) Uani 1 1 d . . . . .
 O15 O 0.4982(3) 0.1583(6) 0.5952(3) 0.0306(15) Uani 1 1 d . . . . .
 O16 O 0.4168(3) 0.1873(5) 0.5956(3) 0.0277(14) Uani 1 1 d . . . . .
 O17 O 0.2955(3) 0.2560(5) 0.4058(3) 0.0237(13) Uani 1 1 d . . . . .
 O18 O 0.3136(3) 0.2348(5) 0.5002(3) 0.0260(13) Uani 1 1 d . . . . .
 O19 O 0.3256(2) 0.4382(5) 0.3632(2) 0.0204(12) Uani 1 1 d . . . . .
 O20 O 0.3615(3) 0.5912(5) 0.4176(3) 0.0264(14) Uani 1 1 d . . . . .
 O21 O 0.3684(3) 0.3887(5) 0.5875(3) 0.0254(13) Uani 1 1 d . . . . .
 O22 O 0.3894(3) 0.5581(6) 0.5667(3) 0.0276(14) Uani 1 1 d . . . . .
 O23 O 0.5036(3) 0.6056(7) 0.6020(3) 0.0396(18) Uani 1 1 d . . . . .
 O24 O 0.5881(4) 0.6302(9) 0.6160(4) 0.061(3) Uani 1 1 d . . . . .
 O25 O 0.4790(3) 0.6361(6) 0.4601(3) 0.0295(15) Uani 1 1 d . . . . .
 O26 O 0.5670(3) 0.6023(7) 0.4804(3) 0.0423(19) Uani 1 1 d . . . . .
 N1 N 0.5891(6) -0.0677(8) 0.5586(5) 0.060(3) Uani 1 1 d . . . . .
 N2 N 0.3802(5) 0.8972(7) 0.4785(5) 0.056(3) Uani 1 1 d D U . . .
 N3 N 0.7628(4) 0.6003(9) 0.6211(4) 0.048(3) Uani 1 1 d . . . . .
 C1 C 0.5711(6) 0.0327(11) 0.5454(10) 0.077(4) Uani 1 1 d . U . . .
 H1 H 0.600665 0.081346 0.566640 0.092 Uiso 1 1 calc R . . . .
 C2 C 0.6396(9) -0.1201(15) 0.6043(12) 0.118(8) Uani 1 1 d . U . . .
 H2A H 0.630384 -0.192384 0.613432 0.177 Uiso 1 1 calc GR . . . .
 H2B H 0.654799 -0.074409 0.639100 0.177 Uiso 1 1 calc GR . . . .
 H2C H 0.666841 -0.127933 0.590346 0.177 Uiso 1 1 calc GR . . . .
 C3 C 0.5725(16) -0.127(2) 0.5051(13) 0.170(15) Uani 1 1 d . . . . .
 H3A H 0.604941 -0.159265 0.504914 0.255 Uiso 1 1 calc GR . . . .
 H3B H 0.554851 -0.076078 0.472425 0.255 Uiso 1 1 calc GR . . . .
 H3C H 0.546556 -0.184445 0.501757 0.255 Uiso 1 1 calc GR . . . .
 C4 C 0.7127(4) 0.5564(10) 0.5908(5) 0.035(2) Uani 1 1 d . . . . .
 H4 H 0.710147 0.486063 0.574449 0.043 Uiso 1 1 calc R . . . .
 C5 C 0.7708(8) 0.7029(16) 0.6485(12) 0.130(9) Uani 1 1 d . U . . .
 H5A H 0.786019 0.754360 0.631072 0.195 Uiso 1 1 calc GR . . . .
 H5B H 0.796340 0.694972 0.689819 0.195 Uiso 1 1 calc GR . . . .
 H5C H 0.735454 0.730517 0.643664 0.195 Uiso 1 1 calc GR . . . .
 C6 C 0.8117(5) 0.5468(16) 0.6232(6) 0.070(5) Uani 1 1 d . . . . .
 H6A H 0.837396 0.527807 0.663335 0.105 Uiso 1 1 calc GR . . . .
 H6B H 0.829707 0.596869 0.608078 0.105 Uiso 1 1 calc GR . . . .
 H6C H 0.800556 0.480232 0.599636 0.105 Uiso 1 1 calc GR . . . .
 C8 C 0.3412(11) 0.939(2) 0.4958(13) 0.147(10) Uani 1 1 d D U . . .
 H8A H 0.315636 0.989173 0.465938 0.221 Uiso 1 1 calc GR . . . .
 H8B H 0.360828 0.979182 0.532419 0.221 Uiso 1 1 calc GR . . . .
 H8C H 0.320591 0.878723 0.500869 0.221 Uiso 1 1 calc GR . . . .
 C9 C 0.3703(11) 0.9691(16) 0.4265(10) 0.118(8) Uani 1 1 d D U . . .
 H9A H 0.405348 0.983465 0.426712 0.177 Uiso 1 1 calc GR . . . .
 H9B H 0.353670 1.038498 0.429017 0.177 Uiso 1 1 calc GR . . . .
 H9C H 0.345409 0.931344 0.390674 0.177 Uiso 1 1 calc GR . . . .
 C10 C 0.4168(5) 0.1880(8) 0.3719(4) 0.034(2) Uani 1 1 d . . . . .
 C11 C 0.4157(7) 0.1293(16) 0.3190(6) 0.078(5) Uani 1 1 d . U . . .
 C12 C 0.3967(13) 0.189(2) 0.2704(9) 0.132(9) Uani 1 1 d . U . . .
 H12A H 0.361993 0.223576 0.263043 0.198 Uiso 1 1 calc GR . . . .
 H12B H 0.390580 0.140902 0.237860 0.198 Uiso 1 1 calc GR . . . .
 H12C H 0.423698 0.245055 0.274767 0.198 Uiso 1 1 calc GR . . . .
 C13 C 0.4670(9) 0.0591(19) 0.3359(8) 0.102(7) Uani 1 1 d . U . . .
 H13A H 0.499287 0.106598 0.348597 0.154 Uiso 1 1 calc GR . . . .
 H13B H 0.462661 0.016066 0.302412 0.154 Uiso 1 1 calc GR . . . .
 H13C H 0.471964 0.009731 0.367483 0.154 Uiso 1 1 calc GR . . . .
 C14 C 0.3627(16) 0.046(3) 0.2941(17) 0.207(16) Uani 1 1 d . U . . .
 H14A H 0.374162 -0.025170 0.313532 0.310 Uiso 1 1 calc GR . . . .
 H14B H 0.348524 0.036041 0.252366 0.310 Uiso 1 1 calc GR . . . .
 H14C H 0.333802 0.076764 0.301612 0.310 Uiso 1 1 calc GR . . . .
 C15 C 0.6100(5) 0.3252(9) 0.4841(4) 0.033(2) Uani 1 1 d . . . . .
 C16 C 0.6407(5) 0.2656(9) 0.4542(5) 0.039(2) Uani 1 1 d . . . . .
 C17 C 0.6107(9) 0.2969(17) 0.3900(6) 0.087(6) Uani 1 1 d . . . . .
 H17A H 0.629108 0.262555 0.369891 0.131 Uiso 1 1 calc GR . . . .
 H17B H 0.611252 0.376511 0.386176 0.131 Uiso 1 1 calc GR . . . .
 H17C H 0.572513 0.271469 0.372908 0.131 Uiso 1 1 calc GR . . . .
 C18 C 0.6382(7) 0.1397(11) 0.4627(8) 0.069(4) Uani 1 1 d . . . . .
 H18A H 0.663478 0.120406 0.502908 0.104 Uiso 1 1 calc GR . . . .
 H18B H 0.648994 0.100781 0.436807 0.104 Uiso 1 1 calc GR . . . .
 H18C H 0.600702 0.118767 0.453689 0.104 Uiso 1 1 calc GR . . . .
 C19 C 0.7034(6) 0.3010(13) 0.4845(7) 0.062(4) Uani 1 1 d . . . . .
 H19A H 0.705924 0.380851 0.483582 0.093 Uiso 1 1 calc GR . . . .
 H19B H 0.721676 0.268152 0.463910 0.093 Uiso 1 1 calc GR . . . .
 H19C H 0.721259 0.275871 0.524770 0.093 Uiso 1 1 calc GR . . . .
 C20 C 0.6339(4) 0.3233(10) 0.6318(4) 0.037(2) Uani 1 1 d . U . . .
 C21 C 0.6859(6) 0.2725(12) 0.6861(6) 0.058(4) Uani 1 1 d . U . . .
 C22 C 0.7231(9) 0.2322(18) 0.6654(8) 0.101(7) Uani 1 1 d . U . . .
 H22A H 0.709348 0.162459 0.645276 0.151 Uiso 1 1 calc GR . . . .
 H22B H 0.759684 0.221453 0.698209 0.151 Uiso 1 1 calc GR . . . .
 H22C H 0.725308 0.285536 0.638569 0.151 Uiso 1 1 calc GR . . . .
 C23 C 0.6701(8) 0.2128(19) 0.7229(8) 0.099(7) Uani 1 1 d . U . . .
 H23A H 0.640799 0.252276 0.726386 0.149 Uiso 1 1 calc GR . . . .
 H23B H 0.701902 0.204881 0.761318 0.149 Uiso 1 1 calc GR . . . .
 H23C H 0.656798 0.140230 0.706379 0.149 Uiso 1 1 calc GR . . . .
 C24 C 0.7219(7) 0.3743(15) 0.7309(7) 0.081(5) Uani 1 1 d . . . . .
 H24A H 0.737409 0.421116 0.711719 0.121 Uiso 1 1 calc GR . . . .
 H24B H 0.751734 0.343551 0.766215 0.121 Uiso 1 1 calc GR . . . .
 H24C H 0.697590 0.417842 0.740765 0.121 Uiso 1 1 calc GR . . . .
 C25 C 0.4661(5) 0.1490(9) 0.6166(4) 0.035(2) Uani 1 1 d . . . . .
 C26 C 0.4859(6) 0.0839(15) 0.6747(6) 0.064(4) Uani 1 1 d . U . . .
 C27 C 0.4708(11) 0.1580(19) 0.7157(7) 0.110(8) Uani 1 1 d . . . . .
 H27A H 0.492612 0.225271 0.725661 0.165 Uiso 1 1 calc GR . . . .
 H27B H 0.478853 0.117499 0.751142 0.165 Uiso 1 1 calc GR . . . .
 H27C H 0.431580 0.176421 0.695419 0.165 Uiso 1 1 calc GR . . . .
 C28 C 0.4531(8) -0.0259(13) 0.6610(9) 0.083(5) Uani 1 1 d . U . . .
 H28A H 0.413717 -0.010768 0.638139 0.124 Uiso 1 1 calc GR . . . .
 H28B H 0.460052 -0.061844 0.697249 0.124 Uiso 1 1 calc GR . . . .
 H28C H 0.465009 -0.073827 0.638950 0.124 Uiso 1 1 calc GR . . . .
 C29 C 0.5478(9) 0.047(2) 0.6982(10) 0.124(9) Uani 1 1 d . U . . .
 H29A H 0.551292 0.003862 0.668656 0.186 Uiso 1 1 calc GR . . . .
 H29B H 0.559218 0.003509 0.733289 0.186 Uiso 1 1 calc GR . . . .
 H29C H 0.571226 0.112423 0.707180 0.186 Uiso 1 1 calc GR . . . .
 C30 C 0.2823(4) 0.2312(8) 0.4453(4) 0.0257(19) Uani 1 1 d . . . . .
 C31 C 0.2201(4) 0.2028(10) 0.4237(5) 0.039(3) Uani 1 1 d . . . . .
 C32 C 0.2026(6) 0.1139(13) 0.3749(6) 0.064(4) Uani 1 1 d . . . . .
 H32A H 0.202227 0.146424 0.340480 0.095 Uiso 1 1 calc GR . . . .
 H32B H 0.165809 0.086620 0.365123 0.095 Uiso 1 1 calc GR . . . .
 H32C H 0.228888 0.053157 0.388649 0.095 Uiso 1 1 calc GR . . . .
 C33 C 0.1863(6) 0.3107(16) 0.3968(8) 0.080(5) Uani 1 1 d . U . . .
 H33A H 0.196833 0.366623 0.427007 0.120 Uiso 1 1 calc GR . . . .
 H33B H 0.146922 0.295266 0.380597 0.120 Uiso 1 1 calc GR . . . .
 H33C H 0.194155 0.337373 0.366114 0.120 Uiso 1 1 calc GR . . . .
 C34 C 0.2099(5) 0.1612(12) 0.4731(5) 0.050(3) Uani 1 1 d . U . . .
 H34A H 0.233645 0.098081 0.491526 0.075 Uiso 1 1 calc GR . . . .
 H34B H 0.171304 0.139307 0.457563 0.075 Uiso 1 1 calc GR . . . .
 H34C H 0.218143 0.219442 0.501675 0.075 Uiso 1 1 calc GR . . . .
 C35 C 0.3262(4) 0.5431(7) 0.3732(4) 0.0211(17) Uani 1 1 d . . . . .
 C36 C 0.2782(4) 0.6106(8) 0.3242(4) 0.030(2) Uani 1 1 d . . . . .
 C37 C 0.2773(7) 0.5856(14) 0.2660(5) 0.068(4) Uani 1 1 d . . . . .
 H37A H 0.309929 0.617475 0.265895 0.102 Uiso 1 1 calc GR . . . .
 H37B H 0.244148 0.617148 0.234348 0.102 Uiso 1 1 calc GR . . . .
 H37C H 0.277339 0.506221 0.260769 0.102 Uiso 1 1 calc GR . . . .
 C38 C 0.2876(5) 0.7347(9) 0.3375(5) 0.047(3) Uani 1 1 d . . . . .
 H38A H 0.290284 0.749509 0.375585 0.070 Uiso 1 1 calc GR . . . .
 H38B H 0.256623 0.775886 0.307903 0.070 Uiso 1 1 calc GR . . . .
 H38C H 0.321682 0.757243 0.337424 0.070 Uiso 1 1 calc GR . . . .
 C39 C 0.2242(5) 0.5721(11) 0.3224(7) 0.059(4) Uani 1 1 d . . . . .
 H39A H 0.218595 0.494270 0.312441 0.089 Uiso 1 1 calc GR . . . .
 H39B H 0.193395 0.614292 0.293254 0.089 Uiso 1 1 calc GR . . . .
 H39C H 0.226109 0.583300 0.360434 0.089 Uiso 1 1 calc GR . . . .
 C40 C 0.3691(4) 0.4950(8) 0.5900(4) 0.0250(18) Uani 1 1 d . . . . .
 C41 C 0.3409(5) 0.5459(10) 0.6236(5) 0.039(2) Uani 1 1 d . . . . .
 C42 C 0.2789(6) 0.5106(14) 0.5926(9) 0.074(5) Uani 1 1 d . . . . .
 H42A H 0.260428 0.543035 0.553904 0.111 Uiso 1 1 calc GR . . . .
 H42B H 0.261046 0.535999 0.615290 0.111 Uiso 1 1 calc GR . . . .
 H42C H 0.276405 0.430721 0.589444 0.111 Uiso 1 1 calc GR . . . .
 C43 C 0.3477(6) 0.6741(10) 0.6261(6) 0.047(3) Uani 1 1 d . . . . .
 H43A H 0.386824 0.692847 0.645683 0.071 Uiso 1 1 calc GR . . . .
 H43B H 0.329833 0.705533 0.647573 0.071 Uiso 1 1 calc GR . . . .
 H43C H 0.330494 0.703736 0.586735 0.071 Uiso 1 1 calc GR . . . .
 C44 C 0.3706(7) 0.4993(13) 0.6861(6) 0.064(4) Uani 1 1 d . . . . .
 H44A H 0.368388 0.419305 0.684655 0.096 Uiso 1 1 calc GR . . . .
 H44B H 0.352792 0.527368 0.708281 0.096 Uiso 1 1 calc GR . . . .
 H44C H 0.409210 0.521937 0.704724 0.096 Uiso 1 1 calc GR . . . .
 C45 C 0.5530(4) 0.6176(9) 0.6344(4) 0.031(2) Uani 1 1 d . . . . .
 C46 C 0.5727(5) 0.6125(12) 0.7009(5) 0.046(3) Uani 1 1 d . . . . .
 C47 C 0.5635(7) 0.4926(16) 0.7148(7) 0.077(5) Uani 1 1 d . . . . .
 H47A H 0.524041 0.477037 0.696632 0.116 Uiso 1 1 calc GR . . . .
 H47B H 0.579431 0.483395 0.756801 0.116 Uiso 1 1 calc GR . . . .
 H47C H 0.581377 0.442021 0.699753 0.116 Uiso 1 1 calc GR . . . .
 C48 C 0.5347(8) 0.6951(18) 0.7136(6) 0.086(6) Uani 1 1 d . . . . .
 H48A H 0.546072 0.770490 0.712070 0.128 Uiso 1 1 calc GR . . . .
 H48B H 0.538415 0.680391 0.752089 0.128 Uiso 1 1 calc GR . . . .
 H48C H 0.496259 0.685262 0.684405 0.128 Uiso 1 1 calc GR . . . .
 C49 C 0.6331(7) 0.6452(19) 0.7357(7) 0.096(7) Uani 1 1 d . . . . .
 H49A H 0.653620 0.618362 0.716183 0.145 Uiso 1 1 calc GR . . . .
 H49B H 0.648409 0.613278 0.774549 0.145 Uiso 1 1 calc GR . . . .
 H49C H 0.635945 0.725107 0.738817 0.145 Uiso 1 1 calc GR . . . .
 C50 C 0.5171(4) 0.6284(11) 0.4456(5) 0.040(3) Uani 1 1 d . . . . .
 C51 C 0.4985(6) 0.6330(15) 0.3785(6) 0.064(4) Uani 1 1 d . U . . .
 C52 C 0.4785(13) 0.507(2) 0.3536(8) 0.125(10) Uani 1 1 d . . . . .
 H52A H 0.508212 0.455635 0.375770 0.188 Uiso 1 1 calc GR . . . .
 H52B H 0.469499 0.504033 0.312707 0.188 Uiso 1 1 calc GR . . . .
 H52C H 0.445935 0.488008 0.357715 0.188 Uiso 1 1 calc GR . . . .
 C53 C 0.4476(5) 0.7042(14) 0.3468(6) 0.058(4) Uani 1 1 d . . . . .
 H53A H 0.415626 0.666571 0.345603 0.087 Uiso 1 1 calc GR . . . .
 H53B H 0.441285 0.717709 0.307243 0.087 Uiso 1 1 calc GR . . . .
 H53C H 0.453073 0.773967 0.367186 0.087 Uiso 1 1 calc GR . . . .
 C54 C 0.5432(7) 0.649(2) 0.3662(6) 0.105(9) Uani 1 1 d . . . . .
 H54A H 0.558404 0.722757 0.378688 0.157 Uiso 1 1 calc GR . . . .
 H54B H 0.530100 0.641918 0.324469 0.157 Uiso 1 1 calc GR . . . .
 H54C H 0.571717 0.594639 0.386886 0.157 Uiso 1 1 calc GR . . . .
 C7 C 0.4032(8) 0.8057(14) 0.4736(8) 0.041(7) Uani 0.61(5) 1 d D U . A 1
 H7 H 0.407349 0.792737 0.440119 0.049 Uiso 0.3(3) 1 calc R . . A 1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Ce1 Ce2 3.4746(6) . ?
 Ce1 Mn1 3.3024(14) . ?
 Ce1 Mn2 3.3012(13) . ?
 Ce1 O1 2.389(7) . ?
 Ce1 O2 2.340(6) . ?
 Ce1 O4 2.340(6) . ?
 Ce1 O5 2.217(6) . ?
 Ce1 O6 2.459(7) . ?
 Ce1 O10 2.431(6) . ?
 Ce1 O11 2.358(8) . ?
 Ce1 O13 2.449(7) . ?
 Ce1 O15 2.497(6) . ?
 Ce2 Mn1 3.2656(13) . ?
 Ce2 Mn2 3.2786(13) . ?
 Ce2 O2 2.306(6) . ?
 Ce2 O3 2.391(6) . ?
 Ce2 O4 2.287(6) . ?
 Ce2 O5 2.386(6) . ?
 Ce2 O8 2.490(7) . ?
 Ce2 O20 2.455(6) . ?
 Ce2 O22 2.427(7) . ?
 Ce2 O23 2.309(7) . ?
 Ce2 O25 2.361(7) . ?
 Mn1 Mn2 2.7030(17) . ?
 Mn1 O1 1.857(6) . ?
 Mn1 O3 1.837(6) . ?
 Mn1 O4 1.810(6) . ?
 Mn1 O16 1.931(6) . ?
 Mn1 O18 2.001(6) . ?
 Mn1 O21 1.944(6) . ?
 Mn2 O1 1.859(6) . ?
 Mn2 O2 1.807(6) . ?
 Mn2 O3 1.839(6) . ?
 Mn2 O9 1.932(6) . ?
 Mn2 O17 2.006(6) . ?
 Mn2 O19 1.938(6) . ?
 Mn3 O5 1.803(6) . ?
 Mn3 O7 2.024(7) . ?
 Mn3 O12 2.182(8) . ?
 Mn3 O14 1.967(8) . ?
 Mn3 O24 2.140(9) . ?
 Mn3 O26 1.971(7) . ?
 O6 C1 1.088(17) . ?
 O7 C4 1.226(13) . ?
 O8 C7 1.257(18) . ?
 O9 C10 1.252(12) . ?
 O10 C10 1.249(12) . ?
 O11 C15 1.294(14) . ?
 O12 C15 1.204(13) . ?
 O13 C20 1.218(13) . ?
 O14 C20 1.255(14) . ?
 O15 C25 1.228(13) . ?
 O16 C25 1.264(13) . ?
 O17 C30 1.256(11) . ?
 O18 C30 1.257(11) . ?
 O19 C35 1.281(10) . ?
 O20 C35 1.233(11) . ?
 O21 C40 1.275(11) . ?
 O22 C40 1.237(12) . ?
 O23 C45 1.204(12) . ?
 O24 C45 1.252(13) . ?
 O25 C50 1.250(13) . ?
 O26 C50 1.257(13) . ?
 N1 C1 1.282(16) . ?
 N1 C2 1.46(2) . ?
 N1 C3 1.41(3) . ?
 N2 C8 1.413(17) . ?
 N2 C9 1.501(18) . ?
 N2 C7 1.294(18) . ?
 N3 C4 1.314(14) . ?
 N3 C5 1.38(2) . ?
 N3 C6 1.444(18) . ?
 C10 C11 1.514(15) . ?
 C11 C12 1.31(3) . ?
 C11 C13 1.50(2) . ?
 C11 C14 1.61(4) . ?
 C15 C16 1.540(15) . ?
 C16 C17 1.502(18) . ?
 C16 C18 1.530(17) . ?
 C16 C19 1.553(18) . ?
 C20 C21 1.564(15) . ?
 C21 C22 1.42(2) . ?
 C21 C23 1.40(2) . ?
 C21 C24 1.64(2) . ?
 C25 C26 1.538(15) . ?
 C26 C27 1.57(3) . ?
 C26 C28 1.53(2) . ?
 C26 C29 1.55(2) . ?
 C30 C31 1.538(14) . ?
 C31 C32 1.540(18) . ?
 C31 C33 1.55(2) . ?
 C31 C34 1.500(15) . ?
 C35 C36 1.545(12) . ?
 C36 C37 1.512(17) . ?
 C36 C38 1.520(14) . ?
 C36 C39 1.508(16) . ?
 C40 C41 1.517(14) . ?
 C41 C42 1.538(18) . ?
 C41 C43 1.544(17) . ?
 C41 C44 1.522(17) . ?
 C45 C46 1.530(14) . ?
 C46 C47 1.53(2) . ?
 C46 C48 1.565(19) . ?
 C46 C49 1.50(2) . ?
 C50 C51 1.551(17) . ?
 C51 C52 1.63(3) . ?
 C51 C53 1.493(18) . ?
 C51 C54 1.39(2) . ?

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
  _geom_angle_publ_flag
 Mn1 Ce1 Ce2 57.55(2) . . ?
 Mn2 Ce1 Ce2 57.81(2) . . ?
 Mn2 Ce1 Mn1 48.32(3) . . ?
 O1 Ce1 Ce2 78.04(13) . . ?
 O1 Ce1 Mn1 33.45(14) . . ?
 O1 Ce1 Mn2 33.52(13) . . ?
 O1 Ce1 O6 95.5(3) . . ?
 O1 Ce1 O10 69.1(2) . . ?
 O1 Ce1 O13 141.8(2) . . ?
 O1 Ce1 O15 72.8(2) . . ?
 O2 Ce1 Ce2 41.22(15) . . ?
 O2 Ce1 Mn1 68.91(14) . . ?
 O2 Ce1 Mn2 31.95(14) . . ?
 O2 Ce1 O1 65.09(19) . . ?
 O2 Ce1 O4 73.4(2) . . ?
 O2 Ce1 O6 137.3(2) . . ?
 O2 Ce1 O10 71.5(2) . . ?
 O2 Ce1 O11 93.3(3) . . ?
 O2 Ce1 O13 144.3(2) . . ?
 O2 Ce1 O15 131.9(2) . . ?
 O4 Ce1 Ce2 40.74(14) . . ?
 O4 Ce1 Mn1 32.00(14) . . ?
 O4 Ce1 Mn2 68.97(15) . . ?
 O4 Ce1 O1 65.1(2) . . ?
 O4 Ce1 O6 134.7(2) . . ?
 O4 Ce1 O10 130.6(2) . . ?
 O4 Ce1 O11 147.4(2) . . ?
 O4 Ce1 O13 96.3(3) . . ?
 O4 Ce1 O15 68.5(2) . . ?
 O5 Ce1 Ce2 42.86(15) . . ?
 O5 Ce1 Mn1 96.48(16) . . ?
 O5 Ce1 Mn2 96.26(15) . . ?
 O5 Ce1 O1 120.9(2) . . ?
 O5 Ce1 O2 68.2(2) . . ?
 O5 Ce1 O4 68.5(2) . . ?
 O5 Ce1 O6 143.6(3) . . ?
 O5 Ce1 O10 125.3(2) . . ?
 O5 Ce1 O11 78.9(3) . . ?
 O5 Ce1 O13 76.2(2) . . ?
 O5 Ce1 O15 120.1(2) . . ?
 O6 Ce1 Ce2 173.3(2) . . ?
 O6 Ce1 Mn1 115.9(2) . . ?
 O6 Ce1 Mn2 117.3(2) . . ?
 O6 Ce1 O15 66.7(3) . . ?
 O10 Ce1 Ce2 112.60(16) . . ?
 O10 Ce1 Mn1 101.86(18) . . ?
 O10 Ce1 Mn2 62.76(17) . . ?
 O10 Ce1 O6 66.0(2) . . ?
 O10 Ce1 O13 132.0(3) . . ?
 O10 Ce1 O15 114.2(2) . . ?
 O11 Ce1 Ce2 111.2(2) . . ?
 O11 Ce1 Mn1 162.0(2) . . ?
 O11 Ce1 Mn2 114.4(2) . . ?
 O11 Ce1 O1 136.4(3) . . ?
 O11 Ce1 O6 74.7(3) . . ?
 O11 Ce1 O10 68.1(3) . . ?
 O11 Ce1 O13 77.1(3) . . ?
 O11 Ce1 O15 134.1(3) . . ?
 O13 Ce1 Ce2 110.21(19) . . ?
 O13 Ce1 Mn1 119.1(2) . . ?
 O13 Ce1 Mn2 165.2(2) . . ?
 O13 Ce1 O6 73.8(3) . . ?
 O13 Ce1 O15 69.3(2) . . ?
 O15 Ce1 Ce2 109.22(16) . . ?
 O15 Ce1 Mn1 63.17(16) . . ?
 O15 Ce1 Mn2 104.95(16) . . ?
 Mn1 Ce2 Ce1 58.58(3) . . ?
 Mn1 Ce2 Mn2 48.79(3) . . ?
 Mn2 Ce2 Ce1 58.44(2) . . ?
 O2 Ce2 Ce1 41.96(14) . . ?
 O2 Ce2 Mn1 69.96(14) . . ?
 O2 Ce2 Mn2 32.15(14) . . ?
 O2 Ce2 O3 65.27(19) . . ?
 O2 Ce2 O5 66.0(2) . . ?
 O2 Ce2 O8 141.0(2) . . ?
 O2 Ce2 O20 76.3(2) . . ?
 O2 Ce2 O22 131.1(2) . . ?
 O2 Ce2 O23 140.1(2) . . ?
 O2 Ce2 O25 82.1(2) . . ?
 O3 Ce2 Ce1 78.73(13) . . ?
 O3 Ce2 Mn1 33.61(14) . . ?
 O3 Ce2 Mn2 33.43(13) . . ?
 O3 Ce2 O8 114.5(2) . . ?
 O3 Ce2 O20 66.7(2) . . ?
 O3 Ce2 O22 66.8(2) . . ?
 O4 Ce2 Ce1 41.91(15) . . ?
 O4 Ce2 Mn1 32.34(15) . . ?
 O4 Ce2 Mn2 69.93(14) . . ?
 O4 Ce2 O2 75.0(2) . . ?
 O4 Ce2 O3 65.6(2) . . ?
 O4 Ce2 O5 66.6(2) . . ?
 O4 Ce2 O8 142.9(2) . . ?
 O4 Ce2 O20 131.2(2) . . ?
 O4 Ce2 O22 77.3(2) . . ?
 O4 Ce2 O23 83.3(3) . . ?
 O4 Ce2 O25 138.6(2) . . ?
 O5 Ce2 Ce1 39.18(14) . . ?
 O5 Ce2 Mn1 94.09(15) . . ?
 O5 Ce2 Mn2 93.53(14) . . ?
 O5 Ce2 O3 117.9(2) . . ?
 O5 Ce2 O8 127.5(3) . . ?
 O5 Ce2 O20 131.8(2) . . ?
 O5 Ce2 O22 133.9(2) . . ?
 O8 Ce2 Ce1 166.7(2) . . ?
 O8 Ce2 Mn1 133.3(2) . . ?
 O8 Ce2 Mn2 132.3(2) . . ?
 O20 Ce2 Ce1 117.79(16) . . ?
 O20 Ce2 Mn1 100.28(15) . . ?
 O20 Ce2 Mn2 64.74(15) . . ?
 O20 Ce2 O8 69.3(2) . . ?
 O22 Ce2 Ce1 118.65(16) . . ?
 O22 Ce2 Mn1 65.09(16) . . ?
 O22 Ce2 Mn2 100.15(17) . . ?
 O22 Ce2 O8 70.1(3) . . ?
 O22 Ce2 O20 93.4(2) . . ?
 O23 Ce2 Ce1 101.1(2) . . ?
 O23 Ce2 Mn1 107.1(2) . . ?
 O23 Ce2 Mn2 153.3(2) . . ?
 O23 Ce2 O3 133.5(3) . . ?
 O23 Ce2 O5 74.8(2) . . ?
 O23 Ce2 O8 70.9(3) . . ?
 O23 Ce2 O20 140.2(2) . . ?
 O23 Ce2 O22 73.4(3) . . ?
 O23 Ce2 O25 93.3(3) . . ?
 O25 Ce2 Ce1 99.57(17) . . ?
 O25 Ce2 Mn1 152.08(17) . . ?
 O25 Ce2 Mn2 106.31(17) . . ?
 O25 Ce2 O3 132.9(2) . . ?
 O25 Ce2 O5 72.7(2) . . ?
 O25 Ce2 O8 71.0(3) . . ?
 O25 Ce2 O20 73.4(2) . . ?
 O25 Ce2 O22 141.1(2) . . ?
 Ce2 Mn1 Ce1 63.88(3) . . ?
 Mn2 Mn1 Ce1 65.82(4) . . ?
 Mn2 Mn1 Ce2 65.85(4) . . ?
 O1 Mn1 Ce1 45.2(2) . . ?
 O1 Mn1 Ce2 91.08(19) . . ?
 O1 Mn1 Mn2 43.36(18) . . ?
 O1 Mn1 O16 94.6(3) . . ?
 O1 Mn1 O18 89.0(3) . . ?
 O1 Mn1 O21 175.5(3) . . ?
 O3 Mn1 Ce1 91.24(18) . . ?
 O3 Mn1 Ce2 46.09(18) . . ?
 O3 Mn1 Mn2 42.70(18) . . ?
 O3 Mn1 O1 85.7(2) . . ?
 O3 Mn1 O16 177.4(3) . . ?
 O3 Mn1 O18 87.8(3) . . ?
 O3 Mn1 O21 91.0(3) . . ?
 O4 Mn1 Ce1 43.26(18) . . ?
 O4 Mn1 Ce2 42.52(18) . . ?
 O4 Mn1 Mn2 91.47(19) . . ?
 O4 Mn1 O1 87.9(3) . . ?
 O4 Mn1 O3 88.1(3) . . ?
 O4 Mn1 O16 94.6(3) . . ?
 O4 Mn1 O18 175.0(3) . . ?
 O4 Mn1 O21 95.1(3) . . ?
 O16 Mn1 Ce1 90.8(2) . . ?
 O16 Mn1 Ce2 136.5(2) . . ?
 O16 Mn1 Mn2 137.2(2) . . ?
 O16 Mn1 O18 89.5(3) . . ?
 O16 Mn1 O21 88.5(3) . . ?
 O18 Mn1 Ce1 133.98(19) . . ?
 O18 Mn1 Ce2 133.72(19) . . ?
 O18 Mn1 Mn2 83.57(19) . . ?
 O21 Mn1 Ce1 138.2(2) . . ?
 O21 Mn1 Ce2 88.87(19) . . ?
 O21 Mn1 Mn2 133.0(2) . . ?
 O21 Mn1 O18 87.9(3) . . ?
 Ce2 Mn2 Ce1 63.75(3) . . ?
 Mn1 Mn2 Ce1 65.86(4) . . ?
 Mn1 Mn2 Ce2 65.36(4) . . ?
 O1 Mn2 Ce1 45.2(2) . . ?
 O1 Mn2 Ce2 90.64(19) . . ?
 O1 Mn2 Mn1 43.29(19) . . ?
 O1 Mn2 O9 94.3(3) . . ?
 O1 Mn2 O17 89.0(3) . . ?
 O1 Mn2 O19 175.0(3) . . ?
 O2 Mn2 Ce1 43.25(18) . . ?
 O2 Mn2 Ce2 42.77(19) . . ?
 O2 Mn2 Mn1 91.46(19) . . ?
 O2 Mn2 O1 87.9(3) . . ?
 O2 Mn2 O3 88.1(3) . . ?
 O2 Mn2 O9 94.8(3) . . ?
 O2 Mn2 O17 174.8(3) . . ?
 O2 Mn2 O19 95.4(3) . . ?
 O3 Mn2 Ce1 91.25(19) . . ?
 O3 Mn2 Ce2 45.75(18) . . ?
 O3 Mn2 Mn1 42.65(18) . . ?
 O3 Mn2 O1 85.6(3) . . ?
 O3 Mn2 O9 177.1(3) . . ?
 O3 Mn2 O17 87.5(3) . . ?
 O3 Mn2 O19 90.7(3) . . ?
 O9 Mn2 Ce1 90.7(2) . . ?
 O9 Mn2 Ce2 137.1(2) . . ?
 O9 Mn2 Mn1 136.84(19) . . ?
 O9 Mn2 O17 89.6(3) . . ?
 O9 Mn2 O19 89.3(3) . . ?
 O17 Mn2 Ce1 134.04(18) . . ?
 O17 Mn2 Ce2 133.14(19) . . ?
 O17 Mn2 Mn1 83.38(18) . . ?
 O19 Mn2 Ce1 138.43(18) . . ?
 O19 Mn2 Ce2 89.15(17) . . ?
 O19 Mn2 Mn1 132.56(19) . . ?
 O19 Mn2 O17 87.5(3) . . ?
 O5 Mn3 Ce1 25.91(19) . . ?
 O5 Mn3 O7 175.9(3) . . ?
 O5 Mn3 O12 100.1(3) . . ?
 O5 Mn3 O14 95.5(3) . . ?
 O5 Mn3 O24 94.9(3) . . ?
 O5 Mn3 O26 92.9(3) . . ?
 O7 Mn3 Ce1 157.4(2) . . ?
 O7 Mn3 O12 84.0(3) . . ?
 O7 Mn3 O24 81.0(3) . . ?
 O12 Mn3 Ce1 77.6(2) . . ?
 O14 Mn3 Ce1 80.6(2) . . ?
 O14 Mn3 O7 84.6(3) . . ?
 O14 Mn3 O12 84.6(4) . . ?
 O14 Mn3 O24 83.6(4) . . ?
 O14 Mn3 O26 167.5(4) . . ?
 O24 Mn3 Ce1 113.9(2) . . ?
 O24 Mn3 O12 161.7(4) . . ?
 O26 Mn3 Ce1 103.5(2) . . ?
 O26 Mn3 O7 87.8(3) . . ?
 O26 Mn3 O12 84.8(4) . . ?
 O26 Mn3 O24 105.0(4) . . ?
 Mn1 O1 Ce1 101.4(3) . . ?
 Mn1 O1 Mn2 93.3(3) . . ?
 Mn2 O1 Ce1 101.3(3) . . ?
 Ce2 O2 Ce1 96.8(2) . . ?
 Mn2 O2 Ce1 104.8(3) . . ?
 Mn2 O2 Ce2 105.1(3) . . ?
 Mn1 O3 Ce2 100.3(3) . . ?
 Mn1 O3 Mn2 94.7(3) . . ?
 Mn2 O3 Ce2 100.8(2) . . ?
 Ce2 O4 Ce1 97.3(2) . . ?
 Mn1 O4 Ce1 104.7(3) . . ?
 Mn1 O4 Ce2 105.1(3) . . ?
 Ce1 O5 Ce2 98.0(2) . . ?
 Mn3 O5 Ce1 133.3(3) . . ?
 Mn3 O5 Ce2 128.7(3) . . ?
 C1 O6 Ce1 137.4(11) . . ?
 C4 O7 Mn3 122.9(7) . . ?
 C7 O8 Ce2 129.2(10) . . ?
 C10 O9 Mn2 122.2(6) . . ?
 C10 O10 Ce1 138.0(6) . . ?
 C15 O11 Ce1 139.5(8) . . ?
 C15 O12 Mn3 128.1(7) . . ?
 C20 O13 Ce1 139.6(7) . . ?
 C20 O14 Mn3 127.9(7) . . ?
 C25 O15 Ce1 135.5(6) . . ?
 C25 O16 Mn1 121.9(6) . . ?
 C30 O17 Mn2 122.9(6) . . ?
 C30 O18 Mn1 122.8(6) . . ?
 C35 O19 Mn2 123.8(5) . . ?
 C35 O20 Ce2 135.5(6) . . ?
 C40 O21 Mn1 123.6(6) . . ?
 C40 O22 Ce2 135.2(6) . . ?
 C45 O23 Ce2 142.4(7) . . ?
 C45 O24 Mn3 123.2(7) . . ?
 C50 O25 Ce2 139.5(7) . . ?
 C50 O26 Mn3 128.3(7) . . ?
 C1 N1 C2 135.3(16) . . ?
 C1 N1 C3 107.7(17) . . ?
 C3 N1 C2 108.4(18) . . ?
 C8 N2 C9 102.9(14) . . ?
 C7 N2 C8 142.7(16) . . ?
 C7 N2 C9 107.1(13) . . ?
 C4 N3 C5 121.8(13) . . ?
 C4 N3 C6 121.0(12) . . ?
 C5 N3 C6 117.0(13) . . ?
 O6 C1 N1 142.9(17) . . ?
 O7 C4 N3 124.5(11) . . ?
 O9 C10 C11 116.3(10) . . ?
 O10 C10 O9 125.7(9) . . ?
 O10 C10 C11 117.9(10) . . ?
 C10 C11 C14 106.6(18) . . ?
 C12 C11 C10 115.6(16) . . ?
 C12 C11 C13 118.3(19) . . ?
 C12 C11 C14 95(2) . . ?
 C13 C11 C10 112.0(11) . . ?
 C13 C11 C14 107(2) . . ?
 O11 C15 C16 115.4(10) . . ?
 O12 C15 O11 125.6(10) . . ?
 O12 C15 C16 119.0(10) . . ?
 C15 C16 C19 109.7(10) . . ?
 C17 C16 C15 106.9(10) . . ?
 C17 C16 C18 111.4(13) . . ?
 C17 C16 C19 112.4(13) . . ?
 C18 C16 C15 108.5(10) . . ?
 C18 C16 C19 107.9(11) . . ?
 O13 C20 O14 127.4(9) . . ?
 O13 C20 C21 119.1(10) . . ?
 O14 C20 C21 113.4(10) . . ?
 C20 C21 C24 108.8(11) . . ?
 C22 C21 C20 107.1(12) . . ?
 C22 C21 C24 102.9(15) . . ?
 C23 C21 C20 111.7(12) . . ?
 C23 C21 C22 124.7(16) . . ?
 C23 C21 C24 100.1(16) . . ?
 O15 C25 O16 126.8(9) . . ?
 O15 C25 C26 118.7(10) . . ?
 O16 C25 C26 114.5(10) . . ?
 C25 C26 C27 106.3(13) . . ?
 C25 C26 C29 109.9(12) . . ?
 C28 C26 C25 108.2(12) . . ?
 C28 C26 C27 109.7(13) . . ?
 C28 C26 C29 104.4(16) . . ?
 C29 C26 C27 118.1(17) . . ?
 O17 C30 O18 126.8(9) . . ?
 O17 C30 C31 115.8(8) . . ?
 O18 C30 C31 117.2(8) . . ?
 C30 C31 C32 108.2(10) . . ?
 C30 C31 C33 106.9(10) . . ?
 C32 C31 C33 108.9(12) . . ?
 C34 C31 C30 111.7(9) . . ?
 C34 C31 C32 110.3(10) . . ?
 C34 C31 C33 110.6(12) . . ?
 O19 C35 C36 115.0(8) . . ?
 O20 C35 O19 125.2(8) . . ?
 O20 C35 C36 119.8(8) . . ?
 C37 C36 C35 108.5(9) . . ?
 C37 C36 C38 109.8(10) . . ?
 C38 C36 C35 110.0(8) . . ?
 C39 C36 C35 107.2(8) . . ?
 C39 C36 C37 110.0(11) . . ?
 C39 C36 C38 111.3(10) . . ?
 O21 C40 C41 115.5(8) . . ?
 O22 C40 O21 125.8(8) . . ?
 O22 C40 C41 118.7(9) . . ?
 C40 C41 C42 108.1(10) . . ?
 C40 C41 C43 110.1(9) . . ?
 C40 C41 C44 107.1(9) . . ?
 C42 C41 C43 111.9(11) . . ?
 C44 C41 C42 110.5(13) . . ?
 C44 C41 C43 109.0(10) . . ?
 O23 C45 O24 122.8(10) . . ?
 O23 C45 C46 117.4(9) . . ?
 O24 C45 C46 119.7(10) . . ?
 C45 C46 C48 106.6(10) . . ?
 C47 C46 C45 106.7(11) . . ?
 C47 C46 C48 110.7(14) . . ?
 C49 C46 C45 111.5(12) . . ?
 C49 C46 C47 110.9(13) . . ?
 C49 C46 C48 110.2(13) . . ?
 O25 C50 O26 124.3(10) . . ?
 O25 C50 C51 116.3(10) . . ?
 O26 C50 C51 118.7(10) . . ?
 C50 C51 C52 106.1(12) . . ?
 C53 C51 C50 111.2(12) . . ?
 C53 C51 C52 105.3(16) . . ?
 C54 C51 C50 113.0(12) . . ?
 C54 C51 C52 101.8(18) . . ?
 C54 C51 C53 118.0(14) . . ?
 O8 C7 N2 119.8(16) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.435
_oxdiff_exptl_absorpt_empirical_full_min  0.699
