data_Mn3Ce2O5(Piv)9(Py)2
_audit_creation_date               2023-09-19
_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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C55 H91 Ce2 Mn3 N2 O23, 2(C2 H3 N)'
_chemical_formula_sum              'C59 H97 Ce2 Mn3 N4 O23'
_chemical_formula_weight           1675.46
_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             15
_space_group_name_H-M_alt          'I 1 2/a 1'
_space_group_name_Hall             '-I 2ya'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y, -z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y, z'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, -y+1/2, z+1/2'

_cell_length_a                     24.3716(6)
_cell_length_b                     15.6873(4)
_cell_length_c                     40.3233(10)
_cell_angle_alpha                  90
_cell_angle_beta                   93.081(2)
_cell_angle_gamma                  90
_cell_volume                       15394.3(7)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      16044
_cell_measurement_temperature      110.00(10)
_cell_measurement_theta_max        30.0370
_cell_measurement_theta_min        1.8170
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.706
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.46625
_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_colour_primary      brown
_exptl_crystal_density_diffrn      1.446
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               6832
_exptl_crystal_size_max            0.24
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0394
_diffrn_reflns_av_unetI/netI       0.0448
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         31
_diffrn_reflns_limit_h_min         -30
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         46
_diffrn_reflns_limit_l_min         -52
_diffrn_reflns_number              57833
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.500
_diffrn_reflns_theta_min           1.821
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        110.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     30.00  57.36   0.38   25.00    --    5.00  45.00 150.00   72
  2  ω    -67.00  77.02   0.38   25.00    --  -10.80  45.00   3.36  379
  3  ω      0.00  67.26   0.38   25.00    --  -10.80  45.00  60.00  177
  4  ω    -95.00 -46.74   0.38   25.00    --  -10.80  45.00  60.00  127
;
_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        -0.0158181000
_diffrn_orient_matrix_UB_12        0.0106023000
_diffrn_orient_matrix_UB_13        -0.0147141000
_diffrn_orient_matrix_UB_21        0.0242542000
_diffrn_orient_matrix_UB_22        0.0011310000
_diffrn_orient_matrix_UB_23        -0.0089556000
_diffrn_orient_matrix_UB_31        -0.0032394000
_diffrn_orient_matrix_UB_32        -0.0439207000
_diffrn_orient_matrix_UB_33        -0.0037484000
_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           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  12377
_reflns_number_total               17658
_reflns_odcompleteness_completeness  99.70
_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           2.306
_refine_diff_density_min           -1.047
_refine_diff_density_rms           0.148
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.071
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       880
_refine_ls_number_reflns           17658
_refine_ls_number_restraints       78
_refine_ls_R_factor_all            0.0973
_refine_ls_R_factor_gt             0.0606
_refine_ls_restrained_S_all        1.081
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0554P)²+244.0897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1459
_refine_ls_wR_factor_ref           0.1688
_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. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(N4) \\sim Ueq,
Uanis(C02E) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C14) \\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
3. Others
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=
 Sof(C02G)=Sof(H02B)=Sof(H02C)=Sof(H02A)=1-FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C55(H55)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,
 H28B,H28C), C29(H29C,H29A,H29B), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C14(H14A,H14B,
 H14C), C0(H0A,H0B,H0C), C0AA(H0AA,H0AB,H0AC), C02G(H02B,H02C,H02A), C01Y(H01D,
 H01E,H01F), C01X(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_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 0.50224(2) 0.25916(2) 0.37961(2) 0.02860(10) Uani 1 1 d . . . . .
 Ce2 Ce 0.63181(2) 0.26074(2) 0.35010(2) 0.02959(10) Uani 1 1 d . . . . .
 Mn1 Mn 0.61274(4) 0.30221(6) 0.42773(2) 0.0305(2) Uani 1 1 d . . . . .
 Mn2 Mn 0.58134(4) 0.42963(6) 0.38557(2) 0.0301(2) Uani 1 1 d . . . . .
 Mn4 Mn 0.53219(4) 0.12551(6) 0.30389(2) 0.0310(2) Uani 1 1 d . . . . .
 O1 O 0.54856(17) 0.3603(3) 0.41606(10) 0.0293(9) Uani 1 1 d . . . . .
 O2 O 0.55862(17) 0.3535(3) 0.35371(10) 0.0293(9) Uani 1 1 d . . . . .
 O3 O 0.64277(18) 0.3631(3) 0.39421(10) 0.0315(9) Uani 1 1 d . . . . .
 O4 O 0.55151(18) 0.2003(3) 0.33693(10) 0.0319(10) Uani 1 1 d . . . . .
 O5 O 0.59082(18) 0.2209(3) 0.39723(10) 0.0312(9) Uani 1 1 d . . . . .
 O6 O 0.45523(19) 0.3968(3) 0.38045(11) 0.0389(11) Uani 1 1 d . . . . .
 O7 O 0.51693(19) 0.5021(3) 0.37960(10) 0.0352(10) Uani 1 1 d . . . . .
 O8 O 0.63282(19) 0.3982(3) 0.45813(11) 0.0370(11) Uani 1 1 d . . . . .
 O9 O 0.60677(19) 0.5046(3) 0.42298(11) 0.0352(10) Uani 1 1 d . . . . .
 O10 O 0.6232(2) 0.5005(3) 0.35591(11) 0.0374(11) Uani 1 1 d . . . . .
 O11 O 0.6670(2) 0.3939(3) 0.33180(12) 0.0413(11) Uani 1 1 d . . . . .
 O12 O 0.6838(2) 0.2501(3) 0.43861(12) 0.0390(11) Uani 1 1 d . . . . .
 O13 O 0.71047(19) 0.2327(3) 0.38698(12) 0.0429(12) Uani 1 1 d . . . . .
 O14 O 0.6380(2) 0.2519(4) 0.29280(12) 0.0472(13) Uani 1 1 d . . . . .
 O15 O 0.5654(2) 0.1947(3) 0.26627(11) 0.0438(12) Uani 1 1 d . . . . .
 O16 O 0.66201(19) 0.1204(3) 0.34208(12) 0.0443(12) Uani 1 1 d . . . . .
 O17 O 0.6033(2) 0.0505(3) 0.30802(12) 0.0429(12) Uani 1 1 d . . . . .
 O18 O 0.43911(19) 0.2590(3) 0.33416(11) 0.0422(12) Uani 1 1 d . . . . .
 O19 O 0.4584(2) 0.1843(4) 0.28949(12) 0.0510(14) Uani 1 1 d . . . . .
 O20 O 0.4790(2) 0.1148(3) 0.37961(12) 0.0460(12) Uani 1 1 d . . . . .
 O21 O 0.4944(2) 0.0421(3) 0.33392(12) 0.0495(13) Uani 1 1 d . . . . .
 O22 O 0.5812(2) 0.2443(3) 0.46414(11) 0.0378(11) Uani 1 1 d . . . . .
 O23 O 0.4995(2) 0.2168(3) 0.43831(11) 0.0386(11) Uani 1 1 d . . . . .
 N1 N 0.4006(3) 0.2443(4) 0.40117(16) 0.0514(16) Uani 1 1 d . . . . .
 N2 N 0.5099(2) 0.0394(4) 0.26650(13) 0.0362(13) Uani 1 1 d . . . . .
 C1 C 0.4680(3) 0.4729(5) 0.38123(16) 0.0378(16) Uani 1 1 d . . . . .
 C2 C 0.4240(3) 0.5415(5) 0.3843(2) 0.053(2) Uani 1 1 d . . . . .
 C6 C 0.6256(3) 0.4754(5) 0.45068(16) 0.0375(15) Uani 1 1 d . . . . .
 C7 C 0.6410(4) 0.5417(5) 0.4770(2) 0.063(3) Uani 1 1 d . . . . .
 C8 C 0.5916(6) 0.5910(9) 0.4836(3) 0.132(6) Uani 1 1 d . U . . .
 H8A H 0.577745 0.617965 0.463480 0.198 Uiso 1 1 calc GR . . . .
 H8B H 0.600582 0.633715 0.500054 0.198 Uiso 1 1 calc GR . . . .
 H8C H 0.564040 0.553570 0.491591 0.198 Uiso 1 1 calc GR . . . .
 C9 C 0.6651(4) 0.5007(6) 0.50825(19) 0.063(2) Uani 1 1 d . . . . .
 H9A H 0.638250 0.463980 0.517363 0.094 Uiso 1 1 calc GR . . . .
 H9B H 0.675582 0.544160 0.524126 0.094 Uiso 1 1 calc GR . . . .
 H9C H 0.696836 0.467962 0.503179 0.094 Uiso 1 1 calc GR . . . .
 C10 C 0.6850(6) 0.5998(8) 0.4632(3) 0.117(5) Uani 1 1 d . U . . .
 H10A H 0.712493 0.565588 0.453391 0.175 Uiso 1 1 calc GR . . . .
 H10B H 0.701765 0.633407 0.480853 0.175 Uiso 1 1 calc GR . . . .
 H10C H 0.668236 0.636883 0.446595 0.175 Uiso 1 1 calc GR . . . .
 C11 C 0.6619(3) 0.4701(5) 0.33914(18) 0.0422(17) Uani 1 1 d . . . . .
 C12 C 0.7042(3) 0.5332(5) 0.3278(2) 0.052(2) Uani 1 1 d . . . . .
 C13 C 0.7272(6) 0.5842(10) 0.3571(3) 0.126(6) Uani 1 1 d . . . . .
 H13A H 0.699247 0.621451 0.364687 0.189 Uiso 1 1 calc GR . . . .
 H13B H 0.757795 0.617478 0.350449 0.189 Uiso 1 1 calc GR . . . .
 H13C H 0.739133 0.546218 0.374663 0.189 Uiso 1 1 calc GR . . . .
 C15 C 0.7536(5) 0.4849(8) 0.3145(4) 0.101(4) Uani 1 1 d . . . . .
 H15A H 0.765270 0.441173 0.329951 0.152 Uiso 1 1 calc GR . . . .
 H15B H 0.783300 0.524089 0.311762 0.152 Uiso 1 1 calc GR . . . .
 H15C H 0.742997 0.459527 0.293454 0.152 Uiso 1 1 calc GR . . . .
 C16 C 0.7194(3) 0.2347(4) 0.41773(19) 0.0405(16) Uani 1 1 d . . . . .
 C17 C 0.7779(3) 0.2187(6) 0.4319(2) 0.058(2) Uani 1 1 d . . . . .
 C18 C 0.7773(5) 0.1340(10) 0.4491(4) 0.131(6) Uani 1 1 d . . . . .
 H18A H 0.752526 0.136160 0.466827 0.196 Uiso 1 1 calc GR . . . .
 H18B H 0.813601 0.120696 0.458015 0.196 Uiso 1 1 calc GR . . . .
 H18C H 0.765337 0.090730 0.433489 0.196 Uiso 1 1 calc GR . . . .
 C19 C 0.8181(3) 0.2165(7) 0.4046(3) 0.078(3) Uani 1 1 d . . . . .
 H19A H 0.810398 0.168137 0.390533 0.117 Uiso 1 1 calc GR . . . .
 H19B H 0.854899 0.212242 0.414244 0.117 Uiso 1 1 calc GR . . . .
 H19C H 0.814609 0.267823 0.391660 0.117 Uiso 1 1 calc GR . . . .
 C20 C 0.7945(4) 0.2912(9) 0.4558(3) 0.100(4) Uani 1 1 d . . . . .
 H20A H 0.790585 0.344774 0.444385 0.149 Uiso 1 1 calc GR . . . .
 H20B H 0.832039 0.283753 0.463676 0.149 Uiso 1 1 calc GR . . . .
 H20C H 0.771241 0.290604 0.474270 0.149 Uiso 1 1 calc GR . . . .
 C21 C 0.6102(3) 0.2333(5) 0.26675(17) 0.0373(15) Uani 1 1 d . . . . .
 C22 C 0.6343(4) 0.2585(6) 0.23401(18) 0.052(2) Uani 1 1 d . . . . .
 C23 C 0.6805(5) 0.1965(8) 0.2287(3) 0.086(4) Uani 1 1 d . . . . .
 H23A H 0.705998 0.197432 0.247700 0.130 Uiso 1 1 calc GR . . . .
 H23B H 0.699060 0.212631 0.209278 0.130 Uiso 1 1 calc GR . . . .
 H23C H 0.665743 0.140079 0.225816 0.130 Uiso 1 1 calc GR . . . .
 C24 C 0.6561(4) 0.3496(6) 0.2363(2) 0.062(2) Uani 1 1 d . . . . .
 H24A H 0.626144 0.388355 0.238741 0.093 Uiso 1 1 calc GR . . . .
 H24B H 0.674288 0.363233 0.216395 0.093 Uiso 1 1 calc GR . . . .
 H24C H 0.681765 0.354577 0.255105 0.093 Uiso 1 1 calc GR . . . .
 C25 C 0.5906(4) 0.2522(7) 0.20502(19) 0.067(3) Uani 1 1 d . . . . .
 H25A H 0.576888 0.194879 0.203463 0.101 Uiso 1 1 calc GR . . . .
 H25B H 0.606831 0.267302 0.184661 0.101 Uiso 1 1 calc GR . . . .
 H25C H 0.560879 0.290466 0.208880 0.101 Uiso 1 1 calc GR . . . .
 C26 C 0.6486(3) 0.0589(4) 0.32346(16) 0.0357(15) Uani 1 1 d . . . . .
 C27 C 0.6910(3) -0.0124(5) 0.31936(19) 0.0467(18) Uani 1 1 d . . . . .
 C28 C 0.7433(4) 0.0058(7) 0.3400(3) 0.081(3) Uani 1 1 d . . . . .
 H28A H 0.755835 0.062313 0.335312 0.121 Uiso 1 1 calc GR . . . .
 H28B H 0.770997 -0.034762 0.334597 0.121 Uiso 1 1 calc GR . . . .
 H28C H 0.736380 0.001225 0.363120 0.121 Uiso 1 1 calc GR . . . .
 C29 C 0.6663(5) -0.0964(6) 0.3295(3) 0.077(3) Uani 1 1 d . . . . .
 H29C H 0.632537 -0.105977 0.316727 0.115 Uiso 1 1 calc GR . . . .
 H29A H 0.659281 -0.094651 0.352689 0.115 Uiso 1 1 calc GR . . . .
 H29B H 0.691589 -0.141763 0.325536 0.115 Uiso 1 1 calc GR . . . .
 C30 C 0.7032(4) -0.0152(7) 0.2822(2) 0.076(3) Uani 1 1 d . . . . .
 H30A H 0.669655 -0.025006 0.269170 0.114 Uiso 1 1 calc GR . . . .
 H30B H 0.728639 -0.060428 0.278455 0.114 Uiso 1 1 calc GR . . . .
 H30C H 0.718848 0.038170 0.275860 0.114 Uiso 1 1 calc GR . . . .
 C31 C 0.4275(3) 0.2307(4) 0.30549(17) 0.0359(14) Uani 1 1 d . . . . .
 C32 C 0.3719(3) 0.2547(6) 0.2885(2) 0.058(2) Uani 1 1 d . . . . .
 C33 C 0.3588(6) 0.3456(10) 0.2978(3) 0.141(7) Uani 1 1 d . . . . .
 H33A H 0.349175 0.347660 0.320532 0.211 Uiso 1 1 calc GR . . . .
 H33B H 0.328552 0.365983 0.283728 0.211 Uiso 1 1 calc GR . . . .
 H33C H 0.390399 0.380870 0.294936 0.211 Uiso 1 1 calc GR . . . .
 C34 C 0.3320(6) 0.1916(13) 0.2984(5) 0.172(8) Uani 1 1 d . U . . .
 H34A H 0.346027 0.135414 0.294773 0.259 Uiso 1 1 calc GR . . . .
 H34B H 0.298141 0.199174 0.285409 0.259 Uiso 1 1 calc GR . . . .
 H34C H 0.325495 0.198779 0.321496 0.259 Uiso 1 1 calc GR . . . .
 C35 C 0.3749(4) 0.2551(7) 0.2509(2) 0.077(3) Uani 1 1 d . . . . .
 H35A H 0.402950 0.294082 0.244762 0.116 Uiso 1 1 calc GR . . . .
 H35B H 0.340113 0.272623 0.240845 0.116 Uiso 1 1 calc GR . . . .
 H35C H 0.383508 0.198828 0.243400 0.116 Uiso 1 1 calc GR . . . .
 C36 C 0.4769(3) 0.0491(4) 0.36238(16) 0.0356(15) Uani 1 1 d . . . . .
 C37 C 0.4491(4) -0.0306(6) 0.3760(2) 0.056(2) Uani 1 1 d . . . . .
 C38 C 0.4332(6) -0.0174(8) 0.4105(2) 0.109(5) Uani 1 1 d . U . . .
 H38A H 0.465189 -0.003741 0.424359 0.164 Uiso 1 1 calc GR . . . .
 H38B H 0.416706 -0.068581 0.418432 0.164 Uiso 1 1 calc GR . . . .
 H38C H 0.407272 0.028563 0.411003 0.164 Uiso 1 1 calc GR . . . .
 C39 C 0.3995(5) -0.0493(9) 0.3530(3) 0.100(4) Uani 1 1 d . U . . .
 H39A H 0.371504 -0.007531 0.356326 0.150 Uiso 1 1 calc GR . . . .
 H39B H 0.385565 -0.105020 0.357776 0.150 Uiso 1 1 calc GR . . . .
 H39C H 0.409834 -0.047272 0.330418 0.150 Uiso 1 1 calc GR . . . .
 C40 C 0.4864(7) -0.1068(8) 0.3730(4) 0.128(5) Uani 1 1 d . U . . .
 H40A H 0.500708 -0.107424 0.351248 0.192 Uiso 1 1 calc GR . . . .
 H40B H 0.465958 -0.158112 0.376248 0.192 Uiso 1 1 calc GR . . . .
 H40C H 0.516235 -0.103165 0.389447 0.192 Uiso 1 1 calc GR . . . .
 C41 C 0.5320(3) 0.2152(4) 0.46288(16) 0.0376(15) Uani 1 1 d . . . . .
 C42 C 0.5154(3) 0.1741(5) 0.49534(17) 0.0457(18) Uani 1 1 d . . . . .
 C43 C 0.5502(4) 0.0934(6) 0.5000(2) 0.059(2) Uani 1 1 d . . . . .
 H43A H 0.543666 0.056618 0.481170 0.089 Uiso 1 1 calc GR . . . .
 H43B H 0.540234 0.064280 0.519767 0.089 Uiso 1 1 calc GR . . . .
 H43C H 0.588356 0.108483 0.502036 0.089 Uiso 1 1 calc GR . . . .
 C44 C 0.5284(4) 0.2371(6) 0.52409(19) 0.062(2) Uani 1 1 d . . . . .
 H44A H 0.566894 0.250384 0.525172 0.093 Uiso 1 1 calc GR . . . .
 H44B H 0.518822 0.211658 0.544652 0.093 Uiso 1 1 calc GR . . . .
 H44C H 0.507522 0.288429 0.520349 0.093 Uiso 1 1 calc GR . . . .
 C45 C 0.4544(3) 0.1532(6) 0.49316(19) 0.055(2) Uani 1 1 d . . . . .
 H45A H 0.433638 0.204518 0.489288 0.083 Uiso 1 1 calc GR . . . .
 H45B H 0.444409 0.127637 0.513610 0.083 Uiso 1 1 calc GR . . . .
 H45C H 0.446706 0.114061 0.475192 0.083 Uiso 1 1 calc GR . . . .
 C46 C 0.3815(5) 0.2867(9) 0.4254(3) 0.094(4) Uani 1 1 d . . . . .
 H46 H 0.404896 0.326399 0.435918 0.113 Uiso 1 1 calc R . . . .
 C47 C 0.3277(5) 0.2787(9) 0.4378(3) 0.101(4) Uani 1 1 d . U . . .
 H47 H 0.317986 0.310060 0.456180 0.121 Uiso 1 1 calc R . . . .
 C48 C 0.2911(5) 0.2241(9) 0.4222(3) 0.105(5) Uani 1 1 d . . . . .
 H48 H 0.255536 0.219477 0.429404 0.126 Uiso 1 1 calc R . . . .
 C49 C 0.3067(6) 0.1770(10) 0.3963(4) 0.111(4) Uani 1 1 d . U . . .
 H49 H 0.282467 0.139527 0.385276 0.133 Uiso 1 1 calc R . . . .
 C50 C 0.3621(5) 0.1868(9) 0.3865(3) 0.098(4) Uani 1 1 d . . . . .
 H50 H 0.373331 0.152918 0.369187 0.117 Uiso 1 1 calc R . . . .
 C51 C 0.5153(3) -0.0444(5) 0.27150(18) 0.0423(17) Uani 1 1 d . . . . .
 H51 H 0.529077 -0.063860 0.292089 0.051 Uiso 1 1 calc R . . . .
 C52 C 0.5010(3) -0.1037(6) 0.2468(2) 0.052(2) Uani 1 1 d . . . . .
 H52 H 0.504503 -0.161750 0.250985 0.063 Uiso 1 1 calc R . . . .
 C53 C 0.4821(3) -0.0760(7) 0.2168(2) 0.061(3) Uani 1 1 d . . . . .
 H53 H 0.473339 -0.114755 0.199847 0.073 Uiso 1 1 calc R . . . .
 C54 C 0.4756(3) 0.0107(7) 0.21128(19) 0.056(2) Uani 1 1 d . . . . .
 H54 H 0.461730 0.030799 0.190803 0.067 Uiso 1 1 calc R . . . .
 C55 C 0.4902(3) 0.0674(6) 0.23684(17) 0.0453(18) Uani 1 1 d . . . . .
 H55 H 0.486116 0.125645 0.233238 0.054 Uiso 1 1 calc R . . . .
 C3 C 0.3667(5) 0.4969(9) 0.3915(4) 0.054(4) Uani 0.676(15) 1 d . . P A 1
 H3A H 0.355689 0.460362 0.373226 0.081 Uiso 0.676(15) 1 calc GR . P A 1
 H3B H 0.339170 0.539909 0.394006 0.081 Uiso 0.676(15) 1 calc GR . P A 1
 H3C H 0.370834 0.463841 0.411482 0.081 Uiso 0.676(15) 1 calc GR . P A 1
 C4 C 0.4185(6) 0.5919(10) 0.3548(4) 0.066(5) Uani 0.676(15) 1 d . . P A 1
 H4A H 0.452757 0.619530 0.351115 0.099 Uiso 0.676(15) 1 calc GR . P A 1
 H4B H 0.390469 0.634194 0.357195 0.099 Uiso 0.676(15) 1 calc GR . P A 1
 H4C H 0.408409 0.555856 0.336204 0.099 Uiso 0.676(15) 1 calc GR . P A 1
 C5 C 0.4391(6) 0.5913(9) 0.4169(3) 0.062(4) Uani 0.676(15) 1 d . . P A 1
 H5A H 0.439547 0.552786 0.435390 0.093 Uiso 0.676(15) 1 calc GR . P A 1
 H5B H 0.412252 0.635073 0.419832 0.093 Uiso 0.676(15) 1 calc GR . P A 1
 H5C H 0.474689 0.616734 0.415492 0.093 Uiso 0.676(15) 1 calc GR . P A 1
 C14 C 0.6814(6) 0.5830(12) 0.3016(5) 0.169(7) Uani 1 1 d . U . B 1
 H14A H 0.658650 0.547819 0.287025 0.254 Uiso 1 1 calc GR . . B 1
 H14B H 0.710393 0.607312 0.289454 0.254 Uiso 1 1 calc GR . . B 1
 H14C H 0.659621 0.627780 0.310368 0.254 Uiso 1 1 calc GR . . B 1
 C0 C 0.397(2) 0.535(3) 0.4098(13) 0.119(16) Uani 0.324(15) 1 d . U P A 2
 H0A H 0.360936 0.513664 0.403668 0.178 Uiso 0.324(15) 1 calc GR . P A 2
 H0B H 0.394172 0.589617 0.420109 0.178 Uiso 0.324(15) 1 calc GR . P A 2
 H0C H 0.415346 0.495877 0.425063 0.178 Uiso 0.324(15) 1 calc GR . P A 2
 C0AA C 0.3903(15) 0.536(2) 0.3505(10) 0.087(11) Uani 0.324(15) 1 d . U P A 2
 H0AA H 0.414972 0.531766 0.332823 0.130 Uiso 0.324(15) 1 calc GR . P A 2
 H0AB H 0.368403 0.586925 0.347468 0.130 Uiso 0.324(15) 1 calc GR . P A 2
 H0AC H 0.366771 0.487318 0.350393 0.130 Uiso 0.324(15) 1 calc GR . P A 2
 C02G C 0.4508(11) 0.6367(16) 0.3796(7) 0.058(8) Uani 0.324(15) 1 d . . P A 2
 H02B H 0.423947 0.679445 0.384025 0.087 Uiso 0.324(15) 1 calc GR . P A 2
 H02C H 0.461802 0.642862 0.357202 0.087 Uiso 0.324(15) 1 calc GR . P A 2
 H02A H 0.482237 0.643450 0.394735 0.087 Uiso 0.324(15) 1 calc GR . P A 2
 N3 N 0.5541(6) 0.7331(10) 0.3247(4) 0.118(5) Uani 1 1 d . . . . .
 C1AA C 0.5657(6) 0.7223(8) 0.3472(4) 0.082(4) Uani 1 1 d . . . . .
 C01Y C 0.5843(6) 0.7062(7) 0.3831(3) 0.089(4) Uani 1 1 d . . . . .
 H01D H 0.603193 0.652632 0.384795 0.134 Uiso 1 1 calc GR . . . .
 H01E H 0.552842 0.704786 0.396439 0.134 Uiso 1 1 calc GR . . . .
 H01F H 0.608549 0.751107 0.390741 0.134 Uiso 1 1 calc GR . . . .
 N4 N 0.6529(8) -0.1133(10) 0.4307(4) 0.182(7) Uani 1 1 d . U . . .
 C01X C 0.6243(6) 0.0431(7) 0.4181(3) 0.102(4) Uani 1 1 d . . . . .
 H01A H 0.640338 0.061879 0.398098 0.153 Uiso 1 1 calc GR . . . .
 H01B H 0.636394 0.079523 0.436163 0.153 Uiso 1 1 calc GR . . . .
 H01C H 0.584981 0.045590 0.415144 0.153 Uiso 1 1 calc GR . . . .
 C02E C 0.6408(7) -0.0417(10) 0.4252(4) 0.118(5) Uani 1 1 d . U . . .


_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 3.4340(5) . ?
 Ce1 Mn1 3.3035(10) . ?
 Ce1 Mn2 3.2980(11) . ?
 Ce1 O1 2.403(4) . ?
 Ce1 O2 2.308(4) . ?
 Ce1 O4 2.341(4) . ?
 Ce1 O5 2.315(4) . ?
 Ce1 O6 2.445(5) . ?
 Ce1 O18 2.328(4) . ?
 Ce1 O20 2.334(5) . ?
 Ce1 O23 2.463(4) . ?
 Ce1 N1 2.678(7) . ?
 Ce2 Mn1 3.2550(10) . ?
 Ce2 Mn2 3.2813(10) . ?
 Ce2 Mn4 3.6578(10) . ?
 Ce2 O2 2.313(4) . ?
 Ce2 O3 2.400(4) . ?
 Ce2 O4 2.213(4) . ?
 Ce2 O5 2.281(4) . ?
 Ce2 O11 2.389(5) . ?
 Ce2 O13 2.403(5) . ?
 Ce2 O14 2.328(5) . ?
 Ce2 O16 2.349(5) . ?
 Mn1 Mn2 2.7079(13) . ?
 Mn1 O1 1.849(4) . ?
 Mn1 O3 1.839(4) . ?
 Mn1 O5 1.832(4) . ?
 Mn1 O8 1.986(5) . ?
 Mn1 O12 1.943(5) . ?
 Mn1 O22 1.922(5) . ?
 Mn2 O1 1.855(4) . ?
 Mn2 O2 1.818(4) . ?
 Mn2 O3 1.843(4) . ?
 Mn2 O7 1.943(5) . ?
 Mn2 O9 1.986(4) . ?
 Mn2 O10 1.959(5) . ?
 Mn4 O4 1.818(4) . ?
 Mn4 O15 2.066(5) . ?
 Mn4 O17 2.093(5) . ?
 Mn4 O19 2.076(5) . ?
 Mn4 O21 2.036(5) . ?
 Mn4 N2 2.075(5) . ?
 O6 C1 1.233(9) . ?
 O7 C1 1.283(8) . ?
 O8 C6 1.257(8) . ?
 O9 C6 1.270(8) . ?
 O10 C11 1.280(9) . ?
 O11 C11 1.239(9) . ?
 O12 C16 1.265(9) . ?
 O13 C16 1.248(9) . ?
 O14 C21 1.254(8) . ?
 O15 C21 1.247(9) . ?
 O16 C26 1.255(8) . ?
 O17 C26 1.246(8) . ?
 O18 C31 1.256(8) . ?
 O19 C31 1.250(8) . ?
 O20 C36 1.242(8) . ?
 O21 C36 1.251(8) . ?
 O22 C41 1.281(9) . ?
 O23 C41 1.234(8) . ?
 N1 C46 1.292(14) . ?
 N1 C50 1.409(13) . ?
 N2 C51 1.337(10) . ?
 N2 C55 1.339(9) . ?
 C1 C2 1.529(10) . ?
 C2 C3 1.603(15) . ?
 C2 C4 1.431(15) . ?
 C2 C5 1.553(14) . ?
 C2 C0 1.25(5) . ?
 C2 C0AA 1.56(4) . ?
 C2 C02G 1.65(3) . ?
 C6 C7 1.519(10) . ?
 C7 C8 1.468(15) . ?
 C7 C9 1.505(11) . ?
 C7 C10 1.536(16) . ?
 C11 C12 1.517(10) . ?
 C12 C13 1.508(14) . ?
 C12 C15 1.544(14) . ?
 C12 C14 1.406(15) . ?
 C16 C17 1.527(10) . ?
 C17 C18 1.500(16) . ?
 C17 C19 1.516(14) . ?
 C17 C20 1.530(13) . ?
 C21 C22 1.526(10) . ?
 C22 C23 1.512(13) . ?
 C22 C24 1.527(13) . ?
 C22 C25 1.541(11) . ?
 C26 C27 1.537(10) . ?
 C27 C28 1.511(11) . ?
 C27 C29 1.514(13) . ?
 C27 C30 1.544(12) . ?
 C31 C32 1.534(10) . ?
 C32 C33 1.513(15) . ?
 C32 C34 1.457(16) . ?
 C32 C35 1.522(13) . ?
 C36 C37 1.539(10) . ?
 C37 C38 1.476(13) . ?
 C37 C39 1.513(13) . ?
 C37 C40 1.509(16) . ?
 C41 C42 1.533(9) . ?
 C42 C43 1.530(11) . ?
 C42 C44 1.543(11) . ?
 C42 C45 1.521(12) . ?
 C46 C47 1.432(17) . ?
 C47 C48 1.366(16) . ?
 C48 C49 1.352(17) . ?
 C49 C50 1.436(17) . ?
 C51 C52 1.394(10) . ?
 C52 C53 1.343(12) . ?
 C53 C54 1.387(14) . ?
 C54 C55 1.392(10) . ?
 N3 C1AA 0.951(16) . ?
 C1AA C01Y 1.514(17) . ?
 N4 C02E 1.179(18) . ?
 C01X C02E 1.415(18) . ?

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 57.740(19) . . ?
 Mn2 Ce1 Ce2 58.299(19) . . ?
 Mn2 Ce1 Mn1 48.43(2) . . ?
 O1 Ce1 Ce2 78.27(10) . . ?
 O1 Ce1 Mn1 33.31(10) . . ?
 O1 Ce1 Mn2 33.53(10) . . ?
 O1 Ce1 O6 67.27(15) . . ?
 O1 Ce1 O23 68.04(15) . . ?
 O1 Ce1 N1 105.72(18) . . ?
 O2 Ce1 Ce2 42.05(10) . . ?
 O2 Ce1 Mn1 69.40(10) . . ?
 O2 Ce1 Mn2 32.09(10) . . ?
 O2 Ce1 O1 65.27(14) . . ?
 O2 Ce1 O4 65.09(15) . . ?
 O2 Ce1 O5 74.76(15) . . ?
 O2 Ce1 O6 74.38(15) . . ?
 O2 Ce1 O18 91.65(16) . . ?
 O2 Ce1 O20 140.59(16) . . ?
 O2 Ce1 O23 130.95(15) . . ?
 O2 Ce1 N1 141.83(18) . . ?
 O4 Ce1 Ce2 39.68(10) . . ?
 O4 Ce1 Mn1 94.49(10) . . ?
 O4 Ce1 Mn2 93.01(11) . . ?
 O4 Ce1 O1 117.87(15) . . ?
 O4 Ce1 O6 128.15(16) . . ?
 O4 Ce1 O23 129.92(16) . . ?
 O4 Ce1 N1 136.40(18) . . ?
 O5 Ce1 Ce2 41.29(11) . . ?
 O5 Ce1 Mn1 32.39(11) . . ?
 O5 Ce1 Mn2 69.89(11) . . ?
 O5 Ce1 O1 65.41(15) . . ?
 O5 Ce1 O4 67.45(15) . . ?
 O5 Ce1 O6 130.89(15) . . ?
 O5 Ce1 O18 143.79(16) . . ?
 O5 Ce1 O20 88.30(18) . . ?
 O5 Ce1 O23 73.02(15) . . ?
 O5 Ce1 N1 137.81(18) . . ?
 O6 Ce1 Ce2 116.02(12) . . ?
 O6 Ce1 Mn1 100.32(11) . . ?
 O6 Ce1 Mn2 63.61(11) . . ?
 O6 Ce1 O23 100.83(16) . . ?
 O6 Ce1 N1 68.30(19) . . ?
 O18 Ce1 Ce2 107.96(12) . . ?
 O18 Ce1 Mn1 161.05(13) . . ?
 O18 Ce1 Mn2 114.65(13) . . ?
 O18 Ce1 O1 138.67(16) . . ?
 O18 Ce1 O4 76.37(15) . . ?
 O18 Ce1 O6 73.84(16) . . ?
 O18 Ce1 O20 81.32(19) . . ?
 O18 Ce1 O23 134.86(17) . . ?
 O18 Ce1 N1 70.86(18) . . ?
 O20 Ce1 Ce2 103.56(13) . . ?
 O20 Ce1 Mn1 112.85(14) . . ?
 O20 Ce1 Mn2 158.04(14) . . ?
 O20 Ce1 O1 138.28(16) . . ?
 O20 Ce1 O4 75.60(16) . . ?
 O20 Ce1 O6 137.98(18) . . ?
 O20 Ce1 O23 73.70(17) . . ?
 O20 Ce1 N1 71.8(2) . . ?
 O23 Ce1 Ce2 114.06(11) . . ?
 O23 Ce1 Mn1 63.49(11) . . ?
 O23 Ce1 Mn2 101.21(11) . . ?
 O23 Ce1 N1 65.88(18) . . ?
 N1 Ce1 Ce2 175.26(15) . . ?
 N1 Ce1 Mn1 124.46(14) . . ?
 N1 Ce1 Mn2 126.43(15) . . ?
 Ce1 Ce2 Mn4 64.838(17) . . ?
 Mn1 Ce2 Ce1 59.119(19) . . ?
 Mn1 Ce2 Mn2 48.95(2) . . ?
 Mn1 Ce2 Mn4 118.73(3) . . ?
 Mn2 Ce2 Ce1 58.776(19) . . ?
 Mn2 Ce2 Mn4 115.87(2) . . ?
 O2 Ce2 Ce1 41.93(11) . . ?
 O2 Ce2 Mn1 70.32(10) . . ?
 O2 Ce2 Mn2 32.44(10) . . ?
 O2 Ce2 Mn4 84.49(11) . . ?
 O2 Ce2 O3 65.67(14) . . ?
 O2 Ce2 O11 76.10(16) . . ?
 O2 Ce2 O13 131.96(15) . . ?
 O2 Ce2 O14 101.05(17) . . ?
 O2 Ce2 O16 147.87(16) . . ?
 O3 Ce2 Ce1 79.39(10) . . ?
 O3 Ce2 Mn1 33.86(11) . . ?
 O3 Ce2 Mn2 33.53(10) . . ?
 O3 Ce2 Mn4 144.08(10) . . ?
 O3 Ce2 O13 67.07(15) . . ?
 O4 Ce2 Ce1 42.48(11) . . ?
 O4 Ce2 Mn1 98.42(11) . . ?
 O4 Ce2 Mn2 95.93(11) . . ?
 O4 Ce2 Mn4 22.37(11) . . ?
 O4 Ce2 O2 67.04(16) . . ?
 O4 Ce2 O3 121.75(15) . . ?
 O4 Ce2 O5 70.21(15) . . ?
 O4 Ce2 O11 128.87(17) . . ?
 O4 Ce2 O13 137.38(17) . . ?
 O4 Ce2 O14 80.80(16) . . ?
 O4 Ce2 O16 81.08(16) . . ?
 O5 Ce2 Ce1 42.04(10) . . ?
 O5 Ce2 Mn1 33.09(11) . . ?
 O5 Ce2 Mn2 70.56(11) . . ?
 O5 Ce2 Mn4 87.53(11) . . ?
 O5 Ce2 O2 75.31(15) . . ?
 O5 Ce2 O3 66.57(15) . . ?
 O5 Ce2 O11 132.62(16) . . ?
 O5 Ce2 O13 78.75(16) . . ?
 O5 Ce2 O14 149.91(16) . . ?
 O5 Ce2 O16 90.70(17) . . ?
 O11 Ce2 Ce1 117.71(12) . . ?
 O11 Ce2 Mn1 101.20(12) . . ?
 O11 Ce2 Mn2 65.02(12) . . ?
 O11 Ce2 Mn4 126.08(12) . . ?
 O11 Ce2 O3 67.46(15) . . ?
 O11 Ce2 O13 93.64(18) . . ?
 O13 Ce2 Ce1 120.15(12) . . ?
 O13 Ce2 Mn1 65.91(12) . . ?
 O13 Ce2 Mn2 100.56(11) . . ?
 O13 Ce2 Mn4 134.02(12) . . ?
 O14 Ce2 Ce1 116.98(12) . . ?
 O14 Ce2 Mn1 170.69(14) . . ?
 O14 Ce2 Mn2 121.79(14) . . ?
 O14 Ce2 Mn4 62.39(12) . . ?
 O14 Ce2 O3 139.90(17) . . ?
 O14 Ce2 O11 72.68(18) . . ?
 O14 Ce2 O13 120.73(18) . . ?
 O14 Ce2 O16 76.69(19) . . ?
 O16 Ce2 Ce1 109.98(13) . . ?
 O16 Ce2 Mn1 112.44(13) . . ?
 O16 Ce2 Mn2 160.78(13) . . ?
 O16 Ce2 Mn4 65.84(11) . . ?
 O16 Ce2 O3 134.88(15) . . ?
 O16 Ce2 O11 131.03(18) . . ?
 O16 Ce2 O13 70.63(16) . . ?
 Ce2 Mn1 Ce1 63.141(19) . . ?
 Mn2 Mn1 Ce1 65.68(3) . . ?
 Mn2 Mn1 Ce2 66.03(3) . . ?
 O1 Mn1 Ce1 45.53(13) . . ?
 O1 Mn1 Ce2 90.93(13) . . ?
 O1 Mn1 Mn2 43.10(13) . . ?
 O1 Mn1 O8 87.73(19) . . ?
 O1 Mn1 O12 174.8(2) . . ?
 O1 Mn1 O22 93.4(2) . . ?
 O3 Mn1 Ce1 91.06(13) . . ?
 O3 Mn1 Ce2 46.66(13) . . ?
 O3 Mn1 Mn2 42.72(14) . . ?
 O3 Mn1 O1 85.51(19) . . ?
 O3 Mn1 O8 88.02(19) . . ?
 O3 Mn1 O12 90.0(2) . . ?
 O3 Mn1 O22 176.9(2) . . ?
 O5 Mn1 Ce1 42.61(13) . . ?
 O5 Mn1 Ce2 42.83(14) . . ?
 O5 Mn1 Mn2 91.73(14) . . ?
 O5 Mn1 O1 87.72(19) . . ?
 O5 Mn1 O3 88.92(19) . . ?
 O5 Mn1 O8 174.70(19) . . ?
 O5 Mn1 O12 94.75(19) . . ?
 O5 Mn1 O22 94.0(2) . . ?
 O8 Mn1 Ce1 133.12(14) . . ?
 O8 Mn1 Ce2 134.58(14) . . ?
 O8 Mn1 Mn2 83.09(14) . . ?
 O12 Mn1 Ce1 137.30(14) . . ?
 O12 Mn1 Ce2 87.80(14) . . ?
 O12 Mn1 Mn2 132.11(16) . . ?
 O12 Mn1 O8 89.58(19) . . ?
 O22 Mn1 Ce1 90.27(14) . . ?
 O22 Mn1 Ce2 136.35(15) . . ?
 O22 Mn1 Mn2 135.84(15) . . ?
 O22 Mn1 O8 89.0(2) . . ?
 O22 Mn1 O12 91.0(2) . . ?
 Ce2 Mn2 Ce1 62.92(2) . . ?
 Mn1 Mn2 Ce1 65.89(3) . . ?
 Mn1 Mn2 Ce2 65.02(3) . . ?
 O1 Mn2 Ce1 45.71(13) . . ?
 O1 Mn2 Ce2 90.02(13) . . ?
 O1 Mn2 Mn1 42.94(13) . . ?
 O1 Mn2 O7 92.94(19) . . ?
 O1 Mn2 O9 88.37(19) . . ?
 O1 Mn2 O10 174.04(19) . . ?
 O2 Mn2 Ce1 42.39(14) . . ?
 O2 Mn2 Ce2 43.02(13) . . ?
 O2 Mn2 Mn1 91.37(14) . . ?
 O2 Mn2 O1 87.57(19) . . ?
 O2 Mn2 O3 88.56(19) . . ?
 O2 Mn2 O7 94.79(19) . . ?
 O2 Mn2 O9 175.21(19) . . ?
 O2 Mn2 O10 95.17(19) . . ?
 O3 Mn2 Ce1 91.15(14) . . ?
 O3 Mn2 Ce2 45.99(13) . . ?
 O3 Mn2 Mn1 42.59(14) . . ?
 O3 Mn2 O1 85.23(19) . . ?
 O3 Mn2 O7 176.11(19) . . ?
 O3 Mn2 O9 88.56(19) . . ?
 O3 Mn2 O10 89.5(2) . . ?
 O7 Mn2 Ce1 90.01(15) . . ?
 O7 Mn2 Ce2 137.55(14) . . ?
 O7 Mn2 Mn1 135.15(14) . . ?
 O7 Mn2 O9 87.96(19) . . ?
 O7 Mn2 O10 92.1(2) . . ?
 O9 Mn2 Ce1 133.87(14) . . ?
 O9 Mn2 Ce2 134.47(14) . . ?
 O9 Mn2 Mn1 83.93(13) . . ?
 O10 Mn2 Ce1 137.49(14) . . ?
 O10 Mn2 Ce2 88.39(15) . . ?
 O10 Mn2 Mn1 131.52(15) . . ?
 O10 Mn2 O9 88.64(19) . . ?
 O4 Mn4 Ce2 27.61(14) . . ?
 O4 Mn4 O15 95.9(2) . . ?
 O4 Mn4 O17 97.10(19) . . ?
 O4 Mn4 O19 96.0(2) . . ?
 O4 Mn4 O21 95.0(2) . . ?
 O4 Mn4 N2 179.5(2) . . ?
 O15 Mn4 Ce2 78.10(13) . . ?
 O15 Mn4 O17 89.9(2) . . ?
 O15 Mn4 O19 85.9(2) . . ?
 O15 Mn4 N2 84.6(2) . . ?
 O17 Mn4 Ce2 76.20(13) . . ?
 O19 Mn4 Ce2 115.22(15) . . ?
 O19 Mn4 O17 166.59(19) . . ?
 O21 Mn4 Ce2 112.25(14) . . ?
 O21 Mn4 O15 169.1(2) . . ?
 O21 Mn4 O17 89.5(2) . . ?
 O21 Mn4 O19 92.2(2) . . ?
 O21 Mn4 N2 84.5(2) . . ?
 N2 Mn4 Ce2 152.70(15) . . ?
 N2 Mn4 O17 82.9(2) . . ?
 N2 Mn4 O19 84.1(2) . . ?
 Mn1 O1 Ce1 101.16(18) . . ?
 Mn1 O1 Mn2 94.0(2) . . ?
 Mn2 O1 Ce1 100.75(17) . . ?
 Ce1 O2 Ce2 96.02(16) . . ?
 Mn2 O2 Ce1 105.52(18) . . ?
 Mn2 O2 Ce2 104.54(19) . . ?
 Mn1 O3 Ce2 99.48(19) . . ?
 Mn1 O3 Mn2 94.7(2) . . ?
 Mn2 O3 Ce2 100.48(17) . . ?
 Ce2 O4 Ce1 97.84(16) . . ?
 Mn4 O4 Ce1 132.1(2) . . ?
 Mn4 O4 Ce2 130.0(2) . . ?
 Ce2 O5 Ce1 96.67(15) . . ?
 Mn1 O5 Ce1 105.00(19) . . ?
 Mn1 O5 Ce2 104.1(2) . . ?
 C1 O6 Ce1 137.5(5) . . ?
 C1 O7 Mn2 122.1(4) . . ?
 C6 O8 Mn1 123.8(4) . . ?
 C6 O9 Mn2 122.5(4) . . ?
 C11 O10 Mn2 122.2(5) . . ?
 C11 O11 Ce2 136.7(5) . . ?
 C16 O12 Mn1 124.4(4) . . ?
 C16 O13 Ce2 134.5(5) . . ?
 C21 O14 Ce2 141.6(5) . . ?
 C21 O15 Mn4 128.4(4) . . ?
 C26 O16 Ce2 136.9(4) . . ?
 C26 O17 Mn4 133.5(5) . . ?
 C31 O18 Ce1 146.2(5) . . ?
 C31 O19 Mn4 130.6(4) . . ?
 C36 O20 Ce1 143.8(5) . . ?
 C36 O21 Mn4 132.6(5) . . ?
 C41 O22 Mn1 123.4(4) . . ?
 C41 O23 Ce1 136.7(5) . . ?
 C46 N1 Ce1 125.4(7) . . ?
 C46 N1 C50 112.8(9) . . ?
 C50 N1 Ce1 121.7(6) . . ?
 C51 N2 Mn4 120.7(5) . . ?
 C51 N2 C55 119.0(6) . . ?
 C55 N2 Mn4 120.3(5) . . ?
 O6 C1 O7 125.3(7) . . ?
 O6 C1 C2 120.5(7) . . ?
 O7 C1 C2 114.2(7) . . ?
 C1 C2 C3 109.2(7) . . ?
 C1 C2 C5 106.8(7) . . ?
 C1 C2 C0AA 103.3(15) . . ?
 C1 C2 C02G 110.2(10) . . ?
 C4 C2 C1 110.9(8) . . ?
 C4 C2 C3 110.3(10) . . ?
 C4 C2 C5 115.7(11) . . ?
 C5 C2 C3 103.7(9) . . ?
 C0 C2 C1 114(2) . . ?
 C0 C2 C0AA 116(3) . . ?
 C0 C2 C02G 114(3) . . ?
 C0AA C2 C02G 98.0(18) . . ?
 O8 C6 O9 126.7(6) . . ?
 O8 C6 C7 117.8(6) . . ?
 O9 C6 C7 115.5(6) . . ?
 C6 C7 C10 107.6(8) . . ?
 C8 C7 C6 108.3(8) . . ?
 C8 C7 C9 111.2(9) . . ?
 C8 C7 C10 110.4(11) . . ?
 C9 C7 C6 111.3(7) . . ?
 C9 C7 C10 108.0(8) . . ?
 O10 C11 C12 116.5(7) . . ?
 O11 C11 O10 124.8(7) . . ?
 O11 C11 C12 118.7(7) . . ?
 C11 C12 C15 109.9(8) . . ?
 C13 C12 C11 110.0(8) . . ?
 C13 C12 C15 105.6(10) . . ?
 C14 C12 C11 110.0(8) . . ?
 C14 C12 C13 114.1(13) . . ?
 C14 C12 C15 107.1(11) . . ?
 O12 C16 C17 116.2(7) . . ?
 O13 C16 O12 125.3(6) . . ?
 O13 C16 C17 118.5(7) . . ?
 C16 C17 C20 108.9(7) . . ?
 C18 C17 C16 106.7(8) . . ?
 C18 C17 C19 109.8(10) . . ?
 C18 C17 C20 112.2(11) . . ?
 C19 C17 C16 111.0(7) . . ?
 C19 C17 C20 108.3(8) . . ?
 O14 C21 C22 116.6(7) . . ?
 O15 C21 O14 124.1(7) . . ?
 O15 C21 C22 119.3(6) . . ?
 C21 C22 C24 109.9(7) . . ?
 C21 C22 C25 110.9(7) . . ?
 C23 C22 C21 106.2(7) . . ?
 C23 C22 C24 110.5(8) . . ?
 C23 C22 C25 110.0(8) . . ?
 C24 C22 C25 109.3(7) . . ?
 O16 C26 C27 118.0(6) . . ?
 O17 C26 O16 125.1(6) . . ?
 O17 C26 C27 116.9(6) . . ?
 C26 C27 C30 106.9(6) . . ?
 C28 C27 C26 110.8(6) . . ?
 C28 C27 C29 110.5(8) . . ?
 C28 C27 C30 109.8(8) . . ?
 C29 C27 C26 109.0(7) . . ?
 C29 C27 C30 109.7(8) . . ?
 O18 C31 C32 118.3(7) . . ?
 O19 C31 O18 124.7(6) . . ?
 O19 C31 C32 117.0(6) . . ?
 C33 C32 C31 108.3(8) . . ?
 C33 C32 C35 105.3(9) . . ?
 C34 C32 C31 107.4(9) . . ?
 C34 C32 C33 114.8(13) . . ?
 C34 C32 C35 110.1(11) . . ?
 C35 C32 C31 110.9(7) . . ?
 O20 C36 O21 125.5(7) . . ?
 O20 C36 C37 118.7(6) . . ?
 O21 C36 C37 115.8(6) . . ?
 C38 C37 C36 111.4(7) . . ?
 C38 C37 C39 111.2(10) . . ?
 C38 C37 C40 112.2(10) . . ?
 C39 C37 C36 106.9(7) . . ?
 C40 C37 C36 109.6(8) . . ?
 C40 C37 C39 105.2(10) . . ?
 O22 C41 C42 113.9(6) . . ?
 O23 C41 O22 125.6(6) . . ?
 O23 C41 C42 120.5(7) . . ?
 C41 C42 C44 108.7(6) . . ?
 C43 C42 C41 106.5(6) . . ?
 C43 C42 C44 110.4(7) . . ?
 C45 C42 C41 110.1(6) . . ?
 C45 C42 C43 111.1(7) . . ?
 C45 C42 C44 110.0(7) . . ?
 N1 C46 C47 126.4(12) . . ?
 C48 C47 C46 118.9(12) . . ?
 C49 C48 C47 119.6(12) . . ?
 C48 C49 C50 117.6(12) . . ?
 N1 C50 C49 124.6(11) . . ?
 N2 C51 C52 122.0(7) . . ?
 C53 C52 C51 119.3(9) . . ?
 C52 C53 C54 119.5(8) . . ?
 C53 C54 C55 119.1(8) . . ?
 N2 C55 C54 121.2(8) . . ?
 N3 C1AA C01Y 179(2) . . ?
 N4 C02E C01X 178(2) . . ?

_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  2.186
_oxdiff_exptl_absorpt_empirical_full_min  0.597
