data_287c
_audit_creation_date               2020-02-25
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number       '2016/6'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_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           'C15 H21 Mn O6'
_chemical_formula_sum              'C15 H21 Mn O6'
_chemical_formula_weight           352.26
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Mn C15 O6 H21'
_chemical_oxdiff_usercomment       'Lindy Mn(acac)3 from hot hexane'
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'
 'Mn' 'Mn' 0.3368 0.7283 '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             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     19.8840(19)
_cell_length_b                     7.6471(6)
_cell_length_c                     23.415(2)
_cell_angle_alpha                  90
_cell_angle_beta                   98.946(9)
_cell_angle_gamma                  90
_cell_volume                       3517.1(6)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      3925
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        20.1400
_cell_measurement_theta_min        2.4990
_shelx_estimated_absorpt_T_max     0.939
_shelx_estimated_absorpt_T_min     0.748
_exptl_absorpt_coefficient_mu      0.773
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.47515
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.55a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      1.330
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         ?
_exptl_crystal_F_000               1472
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 0 2 0.0500
 -16 -8 12 0.1541
 -7 5 3 0.1720
 15 8 -15 0.1345
 -1 0 1 0.0623
 1 0 -1 0.0203
 7 -5 -3 0.1720
 -22 0 -16 0.0807
 0 0 -2 0.0500
 22 0 16 0.0336
 10 -3 0 0.1035

_exptl_crystal_size_max            0.399
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.083
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 0.0039 -0.0022 2.0134 0.0071 -0.0167 0.0588
 -15.9585 -8.0398 11.9757 0.7903 0.4733 0.3288
 -7.0289 5.0017 3.0488 0.1103 -0.5098 -0.1023
 14.9512 8.0424 -14.9981 -0.7676 -0.4557 -0.4292
 -0.9994 -0.0018 1.0046 0.0369 -0.0158 0.0173
 0.9994 0.0018 -1.0046 -0.0369 0.0158 -0.0173
 7.0289 -5.0017 -3.0488 -0.1103 0.5098 0.1023
 -22.0621 0.0028 -16.1550 0.6768 -0.0302 -0.7367
 -0.0039 0.0022 -2.0134 -0.0071 0.0167 -0.0588
 22.0621 -0.0028 16.1550 -0.6768 0.0302 0.7367
 10.0290 -2.9991 -0.0047 -0.2532 0.3340 0.1844

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.2978
_diffrn_reflns_av_unetI/netI       0.2468
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         23
_diffrn_reflns_limit_h_min         -23
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -9
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -27
_diffrn_reflns_number              50406
_diffrn_reflns_point_group_measured_fraction_full  0.992
_diffrn_reflns_point_group_measured_fraction_max  0.992
_diffrn_reflns_theta_full          25.122
_diffrn_reflns_theta_max           25.122
_diffrn_reflns_theta_min           1.761
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_measured_fraction_theta_full  0.999
_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    -74.00 110.00   0.50  180.00    --   20.00  54.00 109.06  368
  2  ω    -74.00 110.00   0.50  180.00    --   20.00  54.00  -6.77  368
  3  ω    -74.00 110.00   0.50  180.00    --   20.00  54.00-157.54  368
  4  ω    -74.00 110.00   0.50  180.00    --   20.00  54.00-157.54  368
  5  ω    -74.00 110.00   0.50  180.00    --   20.00  54.00  71.25  368
  6  ω    -74.00 110.00   0.50  180.00    --   20.00  54.00 -43.58  368
;
_diffrn_measurement_device         'two-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Mini II'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0332921000
_diffrn_orient_matrix_UB_12        -0.0269078000
_diffrn_orient_matrix_UB_13        0.0035661000
_diffrn_orient_matrix_UB_21        0.0075008000
_diffrn_orient_matrix_UB_22        -0.0862599000
_diffrn_orient_matrix_UB_23        -0.0083909000
_diffrn_orient_matrix_UB_31        0.0120281000
_diffrn_orient_matrix_UB_32        -0.0213240000
_diffrn_orient_matrix_UB_33        0.0291710000
_diffrn_oxdiff_digest_frames
;
0183f75509a8ffda05fbc1ca8c93de97d20412860e8
;
_diffrn_oxdiff_digest_hkl
;
018895491a7033d08a20b04f0a1bebf58f9a52
;
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage           0.835
_reflns_Friedel_fraction_full      0.983
_reflns_Friedel_fraction_max       0.983
_reflns_number_gt                  3926
_reflns_number_total               12441
_reflns_odcompleteness_completeness  87.37
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       26.32
_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 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_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           0.740
_refine_diff_density_min           -0.496
_refine_diff_density_rms           0.085
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack     0.56(9)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.893
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       817
_refine_ls_number_reflns           12441
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.2576
_refine_ls_R_factor_gt             0.0961
_refine_ls_restrained_S_all        0.893
_refine_ls_shift/su_max            0.439
_refine_ls_shift/su_mean           0.066
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0837P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2069
_refine_ls_wR_factor_ref           0.2820
_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.a Aromatic/amide H refined with riding coordinates:
 C3(HC), C8(HJ), C13(HQ), C18(HX), C23(H5), C28(H12), C33(H33), C38(H38),
 C43(H43), C48(H19), C53(H26), C58(H34)
2.b Idealised Me refined as rotating group:
 C1(H,HA,HB), C5(HD,HE,HF), C6(HG,HH,HI), C10(HK,HL,HM), C11(HN,HO,HP), C15(HR,
 HS,HT), C16(HU,HV,HW), C20(HY,HZ,H1), C21(H2,H3,H4), C25(H6,H7,H8), C26(H9,H10,
 H11), C30(H13,H14,H15), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C45(H45A,H45B,H45C),
 C46(H16,H17,H18), C50(H20,H21,H22), C51(H23,H24,H25), C55(H27,H28,H29),
 C56(H30,H31,H32), C60(H35,H36,H37)
;
_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
 Mn1 Mn 0.76730(17) 0.2794(4) 0.48979(15) 0.0624(13) Uani 1 1 d . . . . .
 O1 O 0.6770(7) 0.207(2) 0.4568(6) 0.067(5) Uani 1 1 d . . . . .
 O2 O 0.7310(9) 0.523(2) 0.5033(7) 0.081(6) Uani 1 1 d . . . . .
 O3 O 0.7542(8) 0.217(2) 0.5726(6) 0.078(5) Uani 1 1 d . . . . .
 O4 O 0.8554(8) 0.356(2) 0.5177(6) 0.085(6) Uani 1 1 d . . . . .
 O5 O 0.8038(8) 0.036(2) 0.4792(6) 0.076(5) Uani 1 1 d . . . . .
 O6 O 0.7855(8) 0.347(2) 0.4103(7) 0.076(5) Uani 1 1 d . . . . .
 C1 C 0.5626(11) 0.203(4) 0.4073(10) 0.113(11) Uani 1 1 d . . . . .
 H H 0.574398 0.150653 0.372930 0.169 Uiso 1 1 calc GR . . . .
 HA H 0.526763 0.286458 0.396948 0.169 Uiso 1 1 calc GR . . . .
 HB H 0.547344 0.113452 0.431161 0.169 Uiso 1 1 calc GR . . . .
 C2 C 0.6252(12) 0.295(4) 0.4408(10) 0.092(10) Uani 1 1 d . . . . .
 C3 C 0.6221(14) 0.477(4) 0.4511(11) 0.096(10) Uani 1 1 d . . . . .
 HC H 0.582742 0.533356 0.433865 0.115 Uiso 1 1 calc R . . . .
 C4 C 0.6710(16) 0.581(4) 0.4841(12) 0.080(9) Uani 1 1 d . . . . .
 C5 C 0.6573(15) 0.768(3) 0.5000(13) 0.126(11) Uani 1 1 d . . . . .
 HD H 0.668652 0.782746 0.541079 0.188 Uiso 1 1 calc GR . . . .
 HE H 0.610017 0.794583 0.488080 0.188 Uiso 1 1 calc GR . . . .
 HF H 0.684603 0.845531 0.480873 0.188 Uiso 1 1 calc GR . . . .
 C6 C 0.7723(10) 0.196(3) 0.6714(10) 0.122(9) Uani 1 1 d . . . . .
 HG H 0.727162 0.241303 0.670960 0.183 Uiso 1 1 calc GR . . . .
 HH H 0.802094 0.243951 0.703890 0.183 Uiso 1 1 calc GR . . . .
 HI H 0.771591 0.071149 0.674508 0.183 Uiso 1 1 calc GR . . . .
 C7 C 0.7975(10) 0.247(3) 0.6165(9) 0.063(6) Uani 1 1 d . . . . .
 C8 C 0.8621(10) 0.315(3) 0.6184(9) 0.084(7) Uani 1 1 d . . . . .
 HJ H 0.890447 0.326588 0.653754 0.101 Uiso 1 1 calc R . . . .
 C9 C 0.8866(10) 0.370(3) 0.5653(13) 0.080(8) Uani 1 1 d . . . . .
 C10 C 0.9580(11) 0.443(3) 0.5782(10) 0.117(9) Uani 1 1 d . . . . .
 HK H 0.990252 0.349233 0.579718 0.175 Uiso 1 1 calc GR . . . .
 HL H 0.963908 0.502809 0.614690 0.175 Uiso 1 1 calc GR . . . .
 HM H 0.965240 0.523804 0.548276 0.175 Uiso 1 1 calc GR . . . .
 C11 C 0.8561(11) -0.205(3) 0.4397(11) 0.100(9) Uani 1 1 d . . . . .
 HN H 0.877552 -0.227666 0.478637 0.150 Uiso 1 1 calc GR . . . .
 HO H 0.887860 -0.226314 0.413609 0.150 Uiso 1 1 calc GR . . . .
 HP H 0.817333 -0.280191 0.430233 0.150 Uiso 1 1 calc GR . . . .
 C12 C 0.8326(10) -0.012(3) 0.4345(11) 0.064(8) Uani 1 1 d . . . . .
 C13 C 0.8420(12) 0.094(4) 0.3887(10) 0.071(7) Uani 1 1 d . . . . .
 HQ H 0.868433 0.045852 0.363241 0.086 Uiso 1 1 calc R . . . .
 C14 C 0.8181(9) 0.261(3) 0.3752(8) 0.056(6) Uani 1 1 d . . . . .
 C15 C 0.8296(12) 0.348(4) 0.3197(9) 0.102(10) Uani 1 1 d . . . . .
 HR H 0.799940 0.297246 0.287725 0.153 Uiso 1 1 calc GR . . . .
 HS H 0.876075 0.332330 0.314277 0.153 Uiso 1 1 calc GR . . . .
 HT H 0.819998 0.470978 0.321679 0.153 Uiso 1 1 calc GR . . . .
 Mn2 Mn 0.97185(19) 0.7422(4) 0.75436(16) 0.0720(12) Uani 1 1 d . . . . .
 O7 O 0.8789(7) 0.687(2) 0.7149(7) 0.084(5) Uani 1 1 d . . . . .
 O8 O 0.9949(8) 0.830(2) 0.6813(6) 0.070(5) Uani 1 1 d . . . . .
 O9 O 1.0078(8) 0.504(2) 0.7388(7) 0.079(5) Uani 1 1 d . . . . .
 O10 O 1.0642(9) 0.802(2) 0.7937(7) 0.081(6) Uani 1 1 d . . . . .
 O11 O 0.9514(9) 0.659(3) 0.8292(8) 0.108(7) Uani 1 1 d . . . . .
 O12 O 0.9401(8) 0.984(2) 0.7730(7) 0.093(6) Uani 1 1 d . . . . .
 C16 C 0.7733(10) 0.708(3) 0.6493(12) 0.151(12) Uani 1 1 d . . . . .
 HU H 0.761111 0.601372 0.666781 0.227 Uiso 1 1 calc GR . . . .
 HV H 0.761938 0.698985 0.608020 0.227 Uiso 1 1 calc GR . . . .
 HW H 0.748738 0.803763 0.662747 0.227 Uiso 1 1 calc GR . . . .
 C17 C 0.8482(11) 0.739(4) 0.6654(11) 0.095(9) Uani 1 1 d . . . . .
 C18 C 0.8859(12) 0.836(3) 0.6258(10) 0.089(8) Uani 1 1 d . . . . .
 HX H 0.861525 0.875986 0.591245 0.107 Uiso 1 1 calc R . . . .
 C19 C 0.9565(11) 0.871(3) 0.6368(12) 0.080(8) Uani 1 1 d . . . . .
 C20 C 0.9857(12) 0.953(3) 0.5883(9) 0.112(9) Uani 1 1 d . . . . .
 HY H 1.010021 1.057253 0.601860 0.168 Uiso 1 1 calc GR . . . .
 HZ H 0.949646 0.982274 0.557586 0.168 Uiso 1 1 calc GR . . . .
 H1 H 1.016373 0.872398 0.574250 0.168 Uiso 1 1 calc GR . . . .
 C21 C 1.0753(13) 0.250(4) 0.7400(11) 0.109(9) Uani 1 1 d . . . . .
 H2 H 1.043743 0.175182 0.755404 0.164 Uiso 1 1 calc GR . . . .
 H3 H 1.121004 0.214333 0.754721 0.164 Uiso 1 1 calc GR . . . .
 H4 H 1.067831 0.241879 0.698588 0.164 Uiso 1 1 calc GR . . . .
 C22 C 1.0645(14) 0.442(3) 0.7583(11) 0.076(9) Uani 1 1 d . . . . .
 C23 C 1.1184(13) 0.526(4) 0.7920(10) 0.102(10) Uani 1 1 d . . . . .
 H5 H 1.158485 0.464386 0.803937 0.123 Uiso 1 1 calc R . . . .
 C24 C 1.1143(13) 0.698(3) 0.8081(9) 0.071(7) Uani 1 1 d . . . . .
 C25 C 1.1773(13) 0.775(4) 0.8437(10) 0.117(11) Uani 1 1 d . . . . .
 H6 H 1.195910 0.863743 0.821623 0.175 Uiso 1 1 calc GR . . . .
 H7 H 1.210467 0.684909 0.853912 0.175 Uiso 1 1 calc GR . . . .
 H8 H 1.165479 0.826518 0.878292 0.175 Uiso 1 1 calc GR . . . .
 C26 C 0.9229(12) 0.651(4) 0.9230(9) 0.096(9) Uani 1 1 d . . . . .
 H9 H 0.878783 0.598733 0.921162 0.144 Uiso 1 1 calc GR . . . .
 H10 H 0.930496 0.731518 0.954824 0.144 Uiso 1 1 calc GR . . . .
 H11 H 0.957187 0.561738 0.928237 0.144 Uiso 1 1 calc GR . . . .
 C27 C 0.9266(10) 0.750(4) 0.8664(10) 0.086(9) Uani 1 1 d . . . . .
 C28 C 0.9123(12) 0.931(4) 0.8617(11) 0.077(8) Uani 1 1 d . . . . .
 H12 H 0.898126 0.983706 0.893582 0.092 Uiso 1 1 calc R . . . .
 C29 C 0.9169(11) 1.038(4) 0.8152(12) 0.081(9) Uani 1 1 d . . . . .
 C30 C 0.8950(13) 1.221(3) 0.8198(11) 0.095(9) Uani 1 1 d . . . . .
 H13 H 0.927958 1.297600 0.806963 0.142 Uiso 1 1 calc GR . . . .
 H14 H 0.891301 1.247002 0.859251 0.142 Uiso 1 1 calc GR . . . .
 H15 H 0.851622 1.237819 0.795999 0.142 Uiso 1 1 calc GR . . . .
 Mn3 Mn 0.51494(17) 0.2314(4) 0.74263(15) 0.0672(12) Uani 1 1 d . . . . .
 O13 O 0.5299(7) 0.171(2) 0.6610(7) 0.084(5) Uani 1 1 d . . . . .
 O14 O 0.5493(7) 0.475(2) 0.7302(6) 0.077(5) Uani 1 1 d . . . . .
 O15 O 0.6049(8) 0.150(2) 0.7690(6) 0.083(6) Uani 1 1 d . . . . .
 O16 O 0.5031(8) 0.296(3) 0.8244(7) 0.080(5) Uani 1 1 d . . . . .
 O17 O 0.4764(7) -0.012(2) 0.7546(7) 0.074(5) Uani 1 1 d . . . . .
 O18 O 0.4230(7) 0.305(2) 0.7098(6) 0.065(5) Uani 1 1 d . . . . .
 C31 C 0.5791(12) 0.173(4) 0.5767(9) 0.108(11) Uani 1 1 d . . . . .
 H31A H 0.623046 0.118336 0.582873 0.162 Uiso 1 1 calc GR . . . .
 H31B H 0.577494 0.258105 0.546221 0.162 Uiso 1 1 calc GR . . . .
 H31C H 0.544567 0.086680 0.566063 0.162 Uiso 1 1 calc GR . . . .
 C32 C 0.5672(11) 0.262(4) 0.6308(10) 0.091(10) Uani 1 1 d . . . . .
 C33 C 0.5874(12) 0.434(4) 0.6435(10) 0.074(8) Uani 1 1 d . . . . .
 H33 H 0.609472 0.489468 0.616343 0.089 Uiso 1 1 calc R . . . .
 C34 C 0.5788(11) 0.530(4) 0.6912(11) 0.072(8) Uani 1 1 d . . . . .
 C35 C 0.6037(11) 0.714(3) 0.6946(10) 0.086(8) Uani 1 1 d . . . . .
 H35A H 0.572372 0.786082 0.711335 0.129 Uiso 1 1 calc GR . . . .
 H35B H 0.606972 0.755480 0.656405 0.129 Uiso 1 1 calc GR . . . .
 H35C H 0.647677 0.718866 0.718114 0.129 Uiso 1 1 calc GR . . . .
 C36 C 0.7081(10) 0.062(3) 0.8267(10) 0.123(10) Uani 1 1 d . . . . .
 H36A H 0.704533 -0.061822 0.821241 0.185 Uiso 1 1 calc GR . . . .
 H36B H 0.732012 0.087170 0.864662 0.185 Uiso 1 1 calc GR . . . .
 H36C H 0.732644 0.111793 0.798282 0.185 Uiso 1 1 calc GR . . . .
 C37 C 0.6374(12) 0.142(3) 0.8200(14) 0.091(9) Uani 1 1 d . . . . .
 C38 C 0.6104(13) 0.189(4) 0.8698(11) 0.105(9) Uani 1 1 d . . . . .
 H38 H 0.638249 0.173902 0.905192 0.126 Uiso 1 1 calc R . . . .
 C39 C 0.5462(14) 0.255(4) 0.8705(11) 0.102(9) Uani 1 1 d . . . . .
 C40 C 0.5193(11) 0.299(4) 0.9266(8) 0.132(10) Uani 1 1 d . . . . .
 H40A H 0.545649 0.392942 0.945991 0.199 Uiso 1 1 calc GR . . . .
 H40B H 0.522915 0.198072 0.951264 0.199 Uiso 1 1 calc GR . . . .
 H40C H 0.472466 0.334056 0.917785 0.199 Uiso 1 1 calc GR . . . .
 C41 C 0.4025(12) -0.249(4) 0.7479(12) 0.111(10) Uani 1 1 d . . . . .
 H41A H 0.444010 -0.305306 0.764722 0.167 Uiso 1 1 calc GR . . . .
 H41B H 0.383315 -0.309541 0.713254 0.167 Uiso 1 1 calc GR . . . .
 H41C H 0.370750 -0.251313 0.774917 0.167 Uiso 1 1 calc GR . . . .
 C42 C 0.4174(13) -0.058(4) 0.7332(11) 0.074(8) Uani 1 1 d . . . . .
 C43 C 0.3663(11) 0.038(4) 0.7038(9) 0.084(8) Uani 1 1 d . . . . .
 H43 H 0.325603 -0.019531 0.690878 0.100 Uiso 1 1 calc R . . . .
 C44 C 0.3691(12) 0.215(4) 0.6914(9) 0.078(8) Uani 1 1 d . . . . .
 C45 C 0.3105(12) 0.312(4) 0.6601(10) 0.111(10) Uani 1 1 d . . . . .
 H45A H 0.276323 0.231442 0.643036 0.167 Uiso 1 1 calc GR . . . .
 H45B H 0.325341 0.382194 0.630333 0.167 Uiso 1 1 calc GR . . . .
 H45C H 0.291914 0.386997 0.686695 0.167 Uiso 1 1 calc GR . . . .
 Mn4 Mn 0.72461(19) 0.7441(4) 1.00287(16) 0.0700(12) Uani 1 1 d . . . . .
 O19 O 0.6317(8) 0.798(3) 0.9638(8) 0.093(6) Uani 1 1 d . . . . .
 O20 O 0.7455(8) 0.658(2) 0.9270(7) 0.079(5) Uani 1 1 d . . . . .
 O21 O 0.7575(9) 0.987(2) 0.9855(7) 0.078(5) Uani 1 1 d . . . . .
 O22 O 0.8159(9) 0.683(2) 1.0407(7) 0.082(6) Uani 1 1 d . . . . .
 O23 O 0.7016(8) 0.829(2) 1.0769(7) 0.083(5) Uani 1 1 d . . . . .
 O24 O 0.6910(8) 0.502(2) 1.0198(7) 0.086(6) Uani 1 1 d . . . . .
 C46 C 0.5265(11) 0.782(3) 0.8982(10) 0.124(10) Uani 1 1 d . . . . .
 H16 H 0.510362 0.856781 0.926236 0.186 Uiso 1 1 calc GR . . . .
 H17 H 0.503292 0.672103 0.896850 0.186 Uiso 1 1 calc GR . . . .
 H18 H 0.517771 0.836964 0.860868 0.186 Uiso 1 1 calc GR . . . .
 C47 C 0.6037(11) 0.753(3) 0.9154(12) 0.081(7) Uani 1 1 d . . . . .
 C48 C 0.6354(10) 0.664(3) 0.8732(9) 0.084(7) Uani 1 1 d . . . . .
 H19 H 0.608631 0.625040 0.839426 0.100 Uiso 1 1 calc R . . . .
 C49 C 0.7038(11) 0.633(3) 0.8807(11) 0.079(7) Uani 1 1 d . . . . .
 C50 C 0.7367(11) 0.548(3) 0.8346(9) 0.105(9) Uani 1 1 d . . . . .
 H20 H 0.773968 0.618261 0.826521 0.158 Uiso 1 1 calc GR . . . .
 H21 H 0.703918 0.535118 0.800178 0.158 Uiso 1 1 calc GR . . . .
 H22 H 0.753314 0.434263 0.847695 0.158 Uiso 1 1 calc GR . . . .
 C51 C 0.8257(13) 1.242(3) 0.9871(11) 0.098(8) Uani 1 1 d . . . . .
 H23 H 0.820909 1.249420 0.945749 0.148 Uiso 1 1 calc GR . . . .
 H24 H 0.870611 1.279808 1.003747 0.148 Uiso 1 1 calc GR . . . .
 H25 H 0.792572 1.316751 1.000605 0.148 Uiso 1 1 calc GR . . . .
 C52 C 0.8147(13) 1.054(4) 1.0050(10) 0.067(8) Uani 1 1 d . . . . .
 C53 C 0.8669(11) 0.962(4) 1.0410(10) 0.080(9) Uani 1 1 d . . . . .
 H26 H 0.905460 1.025060 1.056452 0.095 Uiso 1 1 calc R . . . .
 C54 C 0.8654(14) 0.775(4) 1.0562(10) 0.091(10) Uani 1 1 d . . . . .
 C55 C 0.9289(13) 0.710(5) 1.0930(11) 0.130(12) Uani 1 1 d . . . . .
 H27 H 0.956702 0.807048 1.107845 0.195 Uiso 1 1 calc GR . . . .
 H28 H 0.953822 0.637236 1.070035 0.195 Uiso 1 1 calc GR . . . .
 H29 H 0.916965 0.642431 1.124528 0.195 Uiso 1 1 calc GR . . . .
 C56 C 0.6740(14) 0.843(4) 1.1719(10) 0.113(11) Uani 1 1 d . . . . .
 H30 H 0.717057 0.845861 1.197002 0.169 Uiso 1 1 calc GR . . . .
 H31 H 0.640913 0.785897 1.191308 0.169 Uiso 1 1 calc GR . . . .
 H32 H 0.659351 0.960297 1.162134 0.169 Uiso 1 1 calc GR . . . .
 C57 C 0.6814(10) 0.743(3) 1.1169(11) 0.078(9) Uani 1 1 d . . . . .
 C58 C 0.6645(14) 0.574(4) 1.1141(11) 0.103(11) Uani 1 1 d . . . . .
 H34 H 0.646679 0.527647 1.145259 0.124 Uiso 1 1 calc R . . . .
 C59 C 0.6712(11) 0.458(3) 1.0678(12) 0.078(10) Uani 1 1 d . . . . .
 C60 C 0.6527(12) 0.260(4) 1.0683(11) 0.098(9) Uani 1 1 d . . . . .
 H35 H 0.629278 0.226724 1.030872 0.146 Uiso 1 1 calc GR . . . .
 H36 H 0.623799 0.239311 1.096814 0.146 Uiso 1 1 calc GR . . . .
 H37 H 0.693575 0.192226 1.077394 0.146 Uiso 1 1 calc GR . . . .


_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
 Mn1 O1 1.922(16) . ?
 Mn1 O2 2.037(19) . ?
 Mn1 O3 2.052(15) . ?
 Mn1 O4 1.867(17) . ?
 Mn1 O5 2.026(16) . ?
 Mn1 O6 2.018(15) . ?
 O1 C2 1.24(2) . ?
 O2 C4 1.29(3) . ?
 O3 C7 1.26(2) . ?
 O4 C9 1.19(2) . ?
 O5 C12 1.32(2) . ?
 O6 C14 1.30(2) . ?
 C1 C2 1.54(3) . ?
 C2 C3 1.41(4) . ?
 C3 C4 1.39(4) . ?
 C4 C5 1.52(3) . ?
 C6 C7 1.50(3) . ?
 C7 C8 1.38(2) . ?
 C8 C9 1.47(3) . ?
 C9 C10 1.51(3) . ?
 C11 C12 1.55(3) . ?
 C12 C13 1.38(3) . ?
 C13 C14 1.38(3) . ?
 C14 C15 1.51(3) . ?
 Mn2 O7 1.978(16) . ?
 Mn2 O8 1.957(16) . ?
 Mn2 O9 2.014(19) . ?
 Mn2 O10 1.976(17) . ?
 Mn2 O11 1.964(17) . ?
 Mn2 O12 2.023(17) . ?
 O7 C17 1.29(3) . ?
 O8 C19 1.23(3) . ?
 O9 C22 1.24(3) . ?
 O10 C24 1.28(3) . ?
 O11 C27 1.27(3) . ?
 O12 C29 1.22(3) . ?
 C16 C17 1.50(3) . ?
 C17 C18 1.48(3) . ?
 C18 C19 1.41(3) . ?
 C19 C20 1.49(3) . ?
 C21 C22 1.55(3) . ?
 C22 C23 1.39(3) . ?
 C23 C24 1.38(4) . ?
 C24 C25 1.51(3) . ?
 C26 C27 1.54(3) . ?
 C27 C28 1.41(4) . ?
 C28 C29 1.37(3) . ?
 C29 C30 1.48(3) . ?
 Mn3 O13 2.033(16) . ?
 Mn3 O14 2.022(17) . ?
 Mn3 O15 1.905(15) . ?
 Mn3 O16 2.026(16) . ?
 Mn3 O17 2.047(19) . ?
 Mn3 O18 1.954(14) . ?
 O13 C32 1.30(3) . ?
 O14 C34 1.24(3) . ?
 O15 C37 1.27(3) . ?
 O16 C39 1.31(3) . ?
 O17 C42 1.25(3) . ?
 O18 C44 1.29(3) . ?
 C31 C32 1.49(3) . ?
 C32 C33 1.39(4) . ?
 C33 C34 1.37(3) . ?
 C34 C35 1.49(3) . ?
 C36 C37 1.52(3) . ?
 C37 C38 1.40(3) . ?
 C38 C39 1.37(3) . ?
 C39 C40 1.53(3) . ?
 C41 C42 1.54(3) . ?
 C42 C43 1.35(3) . ?
 C43 C44 1.38(4) . ?
 C44 C45 1.48(3) . ?
 Mn4 O19 1.973(18) . ?
 Mn4 O20 1.999(16) . ?
 Mn4 O21 2.033(19) . ?
 Mn4 O22 1.948(18) . ?
 Mn4 O23 1.971(16) . ?
 Mn4 O24 2.025(18) . ?
 O19 C47 1.23(2) . ?
 O20 C49 1.27(2) . ?
 O21 C52 1.27(3) . ?
 O22 C54 1.22(3) . ?
 O23 C57 1.26(2) . ?
 O24 C59 1.29(3) . ?
 C46 C47 1.54(3) . ?
 C47 C48 1.43(3) . ?
 C48 C49 1.36(3) . ?
 C49 C50 1.50(3) . ?
 C51 C52 1.52(3) . ?
 C52 C53 1.42(3) . ?
 C53 C54 1.47(4) . ?
 C54 C55 1.50(3) . ?
 C56 C57 1.53(3) . ?
 C57 C58 1.33(4) . ?
 C58 C59 1.42(3) . ?
 C59 C60 1.56(3) . ?

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
 O1 Mn1 O2 89.6(7) . . ?
 O1 Mn1 O3 93.7(6) . . ?
 O1 Mn1 O5 90.9(7) . . ?
 O1 Mn1 O6 89.6(6) . . ?
 O2 Mn1 O3 88.1(7) . . ?
 O4 Mn1 O1 176.6(7) . . ?
 O4 Mn1 O2 89.7(8) . . ?
 O4 Mn1 O3 89.6(6) . . ?
 O4 Mn1 O5 89.9(7) . . ?
 O4 Mn1 O6 87.1(7) . . ?
 O5 Mn1 O2 178.1(7) . . ?
 O5 Mn1 O3 90.0(7) . . ?
 O6 Mn1 O2 91.7(7) . . ?
 O6 Mn1 O3 176.7(7) . . ?
 O6 Mn1 O5 90.2(7) . . ?
 C2 O1 Mn1 130.3(19) . . ?
 C4 O2 Mn1 126.3(18) . . ?
 C7 O3 Mn1 124.0(14) . . ?
 C9 O4 Mn1 132.7(18) . . ?
 C12 O5 Mn1 123.9(15) . . ?
 C14 O6 Mn1 129.2(16) . . ?
 O1 C2 C1 118(3) . . ?
 O1 C2 C3 123(3) . . ?
 C3 C2 C1 119(3) . . ?
 C4 C3 C2 128(3) . . ?
 O2 C4 C3 122(3) . . ?
 O2 C4 C5 116(3) . . ?
 C3 C4 C5 123(3) . . ?
 O3 C7 C6 112.1(19) . . ?
 O3 C7 C8 127.7(19) . . ?
 C8 C7 C6 120(2) . . ?
 C7 C8 C9 120.8(19) . . ?
 O4 C9 C8 125(2) . . ?
 O4 C9 C10 124(3) . . ?
 C8 C9 C10 111(2) . . ?
 O5 C12 C11 111(2) . . ?
 O5 C12 C13 126(2) . . ?
 C13 C12 C11 123(2) . . ?
 C12 C13 C14 130(2) . . ?
 O6 C14 C13 121(2) . . ?
 O6 C14 C15 118(2) . . ?
 C13 C14 C15 121.0(19) . . ?
 O7 Mn2 O9 93.2(7) . . ?
 O7 Mn2 O12 89.7(7) . . ?
 O8 Mn2 O7 89.6(7) . . ?
 O8 Mn2 O9 90.9(7) . . ?
 O8 Mn2 O10 90.1(7) . . ?
 O8 Mn2 O11 178.0(8) . . ?
 O8 Mn2 O12 89.9(7) . . ?
 O9 Mn2 O12 177.0(8) . . ?
 O10 Mn2 O7 178.9(8) . . ?
 O10 Mn2 O9 87.9(7) . . ?
 O10 Mn2 O12 89.3(7) . . ?
 O11 Mn2 O7 92.3(8) . . ?
 O11 Mn2 O9 89.8(8) . . ?
 O11 Mn2 O10 88.0(7) . . ?
 O11 Mn2 O12 89.3(7) . . ?
 C17 O7 Mn2 129.4(17) . . ?
 C19 O8 Mn2 128.9(16) . . ?
 C22 O9 Mn2 127.4(18) . . ?
 C24 O10 Mn2 127.6(17) . . ?
 C27 O11 Mn2 126.2(19) . . ?
 C29 O12 Mn2 130.5(19) . . ?
 O7 C17 C16 120(3) . . ?
 O7 C17 C18 120(2) . . ?
 C18 C17 C16 120(2) . . ?
 C19 C18 C17 125(2) . . ?
 O8 C19 C18 125(2) . . ?
 O8 C19 C20 119(2) . . ?
 C18 C19 C20 116(2) . . ?
 O9 C22 C21 115(3) . . ?
 O9 C22 C23 127(3) . . ?
 C23 C22 C21 118(2) . . ?
 C24 C23 C22 122(3) . . ?
 O10 C24 C23 127(3) . . ?
 O10 C24 C25 117(2) . . ?
 C23 C24 C25 116(3) . . ?
 O11 C27 C26 113(3) . . ?
 O11 C27 C28 125(2) . . ?
 C28 C27 C26 121(3) . . ?
 C29 C28 C27 127(2) . . ?
 O12 C29 C28 121(3) . . ?
 O12 C29 C30 122(2) . . ?
 C28 C29 C30 117(3) . . ?
 O13 Mn3 O17 92.1(7) . . ?
 O14 Mn3 O13 88.4(7) . . ?
 O14 Mn3 O16 90.2(7) . . ?
 O14 Mn3 O17 177.8(7) . . ?
 O15 Mn3 O13 87.9(7) . . ?
 O15 Mn3 O14 91.6(7) . . ?
 O15 Mn3 O16 90.8(7) . . ?
 O15 Mn3 O17 90.6(7) . . ?
 O15 Mn3 O18 175.4(7) . . ?
 O16 Mn3 O13 178.0(7) . . ?
 O16 Mn3 O17 89.4(7) . . ?
 O18 Mn3 O13 87.7(6) . . ?
 O18 Mn3 O14 89.6(7) . . ?
 O18 Mn3 O16 93.6(6) . . ?
 O18 Mn3 O17 88.3(7) . . ?
 C32 O13 Mn3 124.6(17) . . ?
 C34 O14 Mn3 129.1(17) . . ?
 C37 O15 Mn3 129.6(17) . . ?
 C39 O16 Mn3 124.4(17) . . ?
 C42 O17 Mn3 123.2(19) . . ?
 C44 O18 Mn3 130.7(17) . . ?
 O13 C32 C31 113(3) . . ?
 O13 C32 C33 124(2) . . ?
 C33 C32 C31 122(3) . . ?
 C34 C33 C32 128(2) . . ?
 O14 C34 C33 124(3) . . ?
 O14 C34 C35 118(2) . . ?
 C33 C34 C35 118(3) . . ?
 O15 C37 C36 116(3) . . ?
 O15 C37 C38 124(2) . . ?
 C38 C37 C36 119(3) . . ?
 C39 C38 C37 125(2) . . ?
 O16 C39 C38 125(2) . . ?
 O16 C39 C40 113(2) . . ?
 C38 C39 C40 123(2) . . ?
 O17 C42 C41 112(3) . . ?
 O17 C42 C43 129(3) . . ?
 C43 C42 C41 118(2) . . ?
 C42 C43 C44 126(2) . . ?
 O18 C44 C43 121(2) . . ?
 O18 C44 C45 116(2) . . ?
 C43 C44 C45 123(2) . . ?
 O19 Mn4 O20 88.0(7) . . ?
 O19 Mn4 O21 91.4(8) . . ?
 O19 Mn4 O24 88.1(7) . . ?
 O20 Mn4 O21 90.4(7) . . ?
 O20 Mn4 O24 89.6(7) . . ?
 O22 Mn4 O19 178.1(9) . . ?
 O22 Mn4 O20 91.0(7) . . ?
 O22 Mn4 O21 90.2(8) . . ?
 O22 Mn4 O23 90.3(7) . . ?
 O22 Mn4 O24 90.3(7) . . ?
 O23 Mn4 O19 90.6(7) . . ?
 O23 Mn4 O20 178.6(7) . . ?
 O23 Mn4 O21 90.0(7) . . ?
 O23 Mn4 O24 90.0(7) . . ?
 O24 Mn4 O21 179.5(8) . . ?
 C47 O19 Mn4 128.8(17) . . ?
 C49 O20 Mn4 127.4(16) . . ?
 C52 O21 Mn4 126.6(18) . . ?
 C54 O22 Mn4 130.5(19) . . ?
 C57 O23 Mn4 128.6(19) . . ?
 C59 O24 Mn4 124.4(17) . . ?
 O19 C47 C46 119(2) . . ?
 O19 C47 C48 126(2) . . ?
 C48 C47 C46 115(2) . . ?
 C49 C48 C47 122(2) . . ?
 O20 C49 C48 126(2) . . ?
 O20 C49 C50 112(2) . . ?
 C48 C49 C50 121(2) . . ?
 O21 C52 C51 116(2) . . ?
 O21 C52 C53 123(3) . . ?
 C53 C52 C51 121(3) . . ?
 C52 C53 C54 126(2) . . ?
 O22 C54 C53 122(2) . . ?
 O22 C54 C55 123(3) . . ?
 C53 C54 C55 115(3) . . ?
 O23 C57 C56 117(2) . . ?
 O23 C57 C58 125(3) . . ?
 C58 C57 C56 118(2) . . ?
 C57 C58 C59 126(3) . . ?
 O24 C59 C58 125(2) . . ?
 O24 C59 C60 111(3) . . ?
 C58 C59 C60 123(3) . . ?


_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  2.981
_oxdiff_exptl_absorpt_empirical_full_min  0.229
