# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_zjx-20170831-1
_audit_block_doi                 10.5517/ccdc.csd.cc1z1jdy
_database_code_depnum_ccdc_archive 'CCDC 1818720'
loop_
_audit_author_name
_audit_author_address
'Junxiang Zhang'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2018-11-16 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;
_audit_creation_date             2018-09-13
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2018.08.29 svn.r3523 for OlexSys, GUI svn.r5535)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Cr4Mn4O4(OOCC6H5)12].3CH3CN.H2O'
_chemical_formula_moiety         
'C89.4 H70.1 Cr4 Mn4 N2.7 O29.3, 2(C2 H3 N), 0.2(O)'
_chemical_formula_sum            'C93.40 H76.10 Cr4 Mn4 N4.70 O29.50'
_chemical_formula_weight         2164.05
_chemical_melting_point          ?
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'
Cr Cr 0.3209 0.6236 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.682(2)
_cell_length_b                   15.378(3)
_cell_length_c                   24.143(4)
_cell_angle_alpha                74.940(5)
_cell_angle_beta                 89.845(5)
_cell_angle_gamma                65.801(5)
_cell_volume                     4768.0(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2203
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            74385
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         1.969
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14925
_reflns_number_total             21666
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'Bruker SHELXTL'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         21666
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.015
_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)+(0.0521P)²+3.4640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1230
_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, All O(H,H) groups
2. Restrained distances
 O4-H4A = O4-H4B
 0.85 with sigma of 0.02
 C1B-N4
 1.137 with sigma of 0.01
 C1B-C1C
 1.456 with sigma of 0.01
 C1C-N4
 2.593 with sigma of 0.02
 C1D-N5
 1.137 with sigma of 0.01
 C1D-C1E
 1.456 with sigma of 0.01
 C1E-N5
 2.593 with sigma of 0.02
 C10-N1
 1.137 with sigma of 0.01
 C10-C1A
 1.456 with sigma of 0.01
 C1A-N1
 2.593 with sigma of 0.02
 H4A-H4B
 1.34 with sigma of 0.04
 Mn2A-H4A \\sim Mn2A-H4B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N4 \\sim C1B \\sim C1C: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N5 \\sim C1D \\sim C1E: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N1 \\sim C10 \\sim C1A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 N4, C1B, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C1D, C1E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C10, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N4(0.5) C1B(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) H1CC(0.5) N5(0.5)
 C1D(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5) H1EC(0.5) N1(0.7) C10(0.7) C1A(0.7)
 H1AA(0.7) H1AB(0.7) H1AC(0.7) O6(0.2) O1AA(0.3)
 Fixed Uiso: O6(0.1) O1AA(0.1)
6.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C14(H14), C17(H17), C18(H18), C20(H20), C22(H22),
 C23(H23), C24(H24), C26(H26), C29(H29), C27(H27), C30(H30), C31(H31), C34(H34),
  C36(H36), C38(H38), C40(H40), C42(H42), C44(H44), C49(H49), C47(H47),
 C48(H48), C50(H50), C46(H46), C45(H45), C54(H54), C52(H52), C55(H55), C53(H53),
  C56(H56), C59(H59), C57(H57), C58(H58), C60(H60), C61(H61), C64(H64),
 C63(H63), C62(H62), C65(H65), C66(H66), C67(H67), C69(H69), C68(H68), C72(H72),
  C70(H70), C71(H71), C74(H74), C75(H75), C73(H73), C77(H77), C76(H76),
 C78(H78), C79(H79), C80(H80), C82(H82), C81(H81), C83(H83), C85(H85), C84(H84)
6.b Idealised Me refined as rotating group:
 C90(H90A,H90B,H90C), C2S(H2SA,H2SB,H2SC), C88(H88A,H88B,H88C), C1C(H1CA,H1CB,
 H1CC), C1E(H1EA,H1EB,H1EC), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   mixed
_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
Cr1 Cr 0.64638(3) 0.91638(3) 0.22153(2) 0.03110(10) Uani 1 1 d . . . . .
Cr2 Cr 0.70348(3) 0.76458(3) 0.33318(2) 0.03203(11) Uani 1 1 d . . . . .
Cr3 Cr 0.73369(3) 0.70421(3) 0.22539(2) 0.03084(10) Uani 1 1 d . . . . .
Mn2A Mn 0.55522(3) 0.86430(3) 0.10774(2) 0.03819(11) Uani 1 1 d D . . . .
Mn1A Mn 0.90457(3) 0.78956(3) 0.26313(2) 0.03884(11) Uani 1 1 d . . . . .
Cr4 Cr 0.52966(3) 0.79925(3) 0.25597(2) 0.03210(11) Uani 1 1 d . . . . .
Mn0A Mn 0.66625(4) 0.55404(3) 0.33826(2) 0.04365(12) Uani 1 1 d . . . . .
Mn3A Mn 0.48723(3) 0.98146(3) 0.32628(2) 0.04055(11) Uani 1 1 d . . . . .
O1 O 0.58150(13) 0.87732(13) 0.28850(7) 0.0310(4) Uani 1 1 d . . . . .
O2 O 0.60986(12) 0.82450(13) 0.19336(7) 0.0299(4) Uani 1 1 d . . . . .
O3 O 0.65969(13) 0.69020(13) 0.29272(7) 0.0308(4) Uani 1 1 d . . . . .
O0AA O 0.76279(12) 0.79243(13) 0.26144(7) 0.0299(4) Uani 1 1 d . . . . .
O5 O 0.52407(14) 1.03592(14) 0.18005(8) 0.0392(5) Uani 1 1 d . . . . .
O7 O 0.69692(14) 0.61764(14) 0.18978(8) 0.0378(4) Uani 1 1 d . . . . .
O8 O 0.74550(15) 0.84633(15) 0.37045(8) 0.0409(5) Uani 1 1 d . . . . .
O2AA O 0.40175(14) 0.91436(15) 0.21770(9) 0.0418(5) Uani 1 1 d . . . . .
O11 O 0.63481(16) 0.95247(16) 0.07540(9) 0.0488(5) Uani 1 1 d . . . . .
O10 O 0.40503(16) 0.93747(17) 0.12224(9) 0.0512(5) Uani 1 1 d . . . . .
O9 O 0.61421(17) 0.71717(16) 0.10303(9) 0.0484(5) Uani 1 1 d . . . . .
O12 O 0.95417(16) 0.68112(17) 0.34195(10) 0.0534(6) Uani 1 1 d . . . . .
O13 O 0.93923(16) 0.73959(18) 0.18984(10) 0.0555(6) Uani 1 1 d . . . . .
O14 O 0.85274(16) 0.93711(16) 0.26223(11) 0.0536(6) Uani 1 1 d . . . . .
O15 O 0.71902(14) 0.94532(14) 0.15458(8) 0.0389(4) Uani 1 1 d . . . . .
O16 O 0.68473(15) 1.00521(14) 0.25451(8) 0.0402(5) Uani 1 1 d . . . . .
O22 O 0.48671(14) 0.71656(16) 0.22081(9) 0.0419(5) Uani 1 1 d . . . . .
O19 O 0.82651(14) 0.64496(14) 0.37312(8) 0.0396(5) Uani 1 1 d . . . . .
O18 O 0.86034(14) 0.58099(14) 0.25988(9) 0.0416(5) Uani 1 1 d . . . . .
O21 O 0.45277(15) 0.77422(16) 0.32229(9) 0.0439(5) Uani 1 1 d . . . . .
O17 O 0.80548(14) 0.72565(14) 0.15627(8) 0.0389(4) Uani 1 1 d . . . . .
O20 O 0.63265(15) 0.74211(15) 0.40229(8) 0.0422(5) Uani 1 1 d . . . . .
O23 O 0.44220(17) 1.09735(16) 0.24928(10) 0.0542(6) Uani 1 1 d . . . . .
O24 O 0.60101(17) 0.95971(17) 0.38740(9) 0.0535(6) Uani 1 1 d . . . . .
O25 O 0.38742(17) 0.91543(19) 0.34843(10) 0.0554(6) Uani 1 1 d . . . . .
O28 O 0.54800(17) 0.56588(17) 0.28511(10) 0.0563(6) Uani 1 1 d . . . . .
O26 O 0.80887(17) 0.47441(16) 0.31742(11) 0.0553(6) Uani 1 1 d . . . . .
O27 O 0.6357(2) 0.59180(18) 0.41543(10) 0.0606(6) Uani 1 1 d . . . . .
O4 O 0.4991(2) 0.89097(18) 0.01782(10) 0.0600(6) Uani 1 1 d D . . . .
H4A H 0.487(3) 0.846(2) 0.0096(14) 0.090 Uiso 1 1 d DR . . . .
H4B H 0.455(3) 0.9444(17) -0.0009(13) 0.090 Uiso 1 1 d DR . . . .
C5 C 0.6631(2) 0.6336(2) 0.13820(13) 0.0394(7) Uani 1 1 d . . . . .
C4 C 0.9187(2) 0.6250(2) 0.37167(13) 0.0430(7) Uani 1 1 d . . . . .
C2 C 0.7025(2) 0.9634(2) 0.10114(13) 0.0434(7) Uani 1 1 d . . . . .
C3 C 0.8928(2) 0.7218(2) 0.15427(13) 0.0434(7) Uani 1 1 d . . . . .
C1 C 0.3623(2) 0.9539(2) 0.16583(14) 0.0412(7) Uani 1 1 d . . . . .
C8 C 0.8701(2) 0.4949(2) 0.28676(14) 0.0444(7) Uani 1 1 d . . . . .
C7 C 0.5011(2) 0.6269(3) 0.23797(14) 0.0437(7) Uani 1 1 d . . . . .
C51 C 0.6165(2) 0.6690(3) 0.42990(13) 0.0454(7) Uani 1 1 d . . . . .
C6 C 0.4547(2) 1.1006(2) 0.19751(14) 0.0407(7) Uani 1 1 d . . . . .
C9 C 0.3892(2) 0.8354(3) 0.34443(13) 0.0476(8) Uani 1 1 d . . . . .
N3 N 0.3861(3) 1.0997(3) 0.36397(15) 0.0719(10) Uani 1 1 d . . . . .
N2 N 1.0590(2) 0.7901(3) 0.25686(15) 0.0668(9) Uani 1 1 d . . . . .
C12 C 0.7529(2) 0.9316(2) 0.43703(13) 0.0454(7) Uani 1 1 d . . . . .
C11 C 0.6947(2) 0.9115(2) 0.39469(13) 0.0426(7) Uani 1 1 d . . . . .
C13 C 0.8540(3) 0.9045(3) 0.43660(16) 0.0641(10) Uani 1 1 d . . . . .
H13 H 0.8875 0.8751 0.4090 0.077 Uiso 1 1 calc R . . . .
C15 C 0.7044(3) 0.9748(3) 0.47935(17) 0.0660(10) Uani 1 1 d . . . . .
H15 H 0.6356 0.9937 0.4800 0.079 Uiso 1 1 calc R . . . .
C14 C 0.9062(3) 0.9210(4) 0.4773(2) 0.0807(13) Uani 1 1 d . . . . .
H14 H 0.9747 0.9035 0.4765 0.097 Uiso 1 1 calc R . . . .
C16 C 0.9914(2) 0.5270(2) 0.40949(14) 0.0496(8) Uani 1 1 d . . . . .
C17 C 0.9598(3) 0.4583(3) 0.44066(15) 0.0624(10) Uani 1 1 d . . . . .
H17 H 0.8920 0.4715 0.4369 0.075 Uiso 1 1 calc R . . . .
C18 C 1.0284(4) 0.3694(3) 0.47764(18) 0.0857(14) Uani 1 1 d . . . . .
H18 H 1.0071 0.3220 0.4976 0.103 Uiso 1 1 calc R . . . .
C19 C 0.9614(3) 0.4090(3) 0.28096(18) 0.0594(9) Uani 1 1 d . . . . .
C20 C 1.0044(3) 0.3228(3) 0.3252(2) 0.0831(13) Uani 1 1 d . . . . .
H20 H 0.9764 0.3186 0.3598 0.100 Uiso 1 1 calc R . . . .
C21 C 0.6847(2) 0.5434(2) 0.11797(14) 0.0453(7) Uani 1 1 d . . . . .
C22 C 0.6392(4) 0.5520(3) 0.06589(16) 0.0750(12) Uani 1 1 d . . . . .
H22 H 0.5918 0.6136 0.0438 0.090 Uiso 1 1 calc R . . . .
C23 C 0.7518(3) 0.4507(3) 0.1500(2) 0.0758(12) Uani 1 1 d . . . . .
H23 H 0.7821 0.4434 0.1857 0.091 Uiso 1 1 calc R . . . .
C25 C 0.4558(2) 0.5923(3) 0.19758(15) 0.0501(8) Uani 1 1 d . . . . .
C24 C 0.4162(3) 0.6504(3) 0.14226(16) 0.0674(11) Uani 1 1 d . . . . .
H24 H 0.4159 0.7130 0.1297 0.081 Uiso 1 1 calc R . . . .
C26 C 0.4539(4) 0.5008(3) 0.2160(2) 0.0854(14) Uani 1 1 d . . . . .
H26 H 0.4803 0.4609 0.2535 0.102 Uiso 1 1 calc R . . . .
C28 C 0.3053(3) 0.8089(3) 0.36683(15) 0.0539(9) Uani 1 1 d . . . . .
C29 C 0.2117(3) 0.8833(3) 0.36746(16) 0.0640(10) Uani 1 1 d . . . . .
H29 H 0.2028 0.9491 0.3577 0.077 Uiso 1 1 calc R . . . .
C27 C 0.3187(3) 0.7114(3) 0.3830(2) 0.0839(13) Uani 1 1 d . . . . .
H27 H 0.3814 0.6610 0.3828 0.101 Uiso 1 1 calc R . . . .
C30 C 0.1310(3) 0.8605(4) 0.38247(19) 0.0801(13) Uani 1 1 d . . . . .
H30 H 0.0678 0.9108 0.3818 0.096 Uiso 1 1 calc R . . . .
C31 C 0.1455(4) 0.7634(5) 0.3982(2) 0.1028(17) Uani 1 1 d . . . . .
H31 H 0.0915 0.7481 0.4082 0.123 Uiso 1 1 calc R . . . .
C32 C 0.2549(2) 1.0253(2) 0.15644(17) 0.0553(9) Uani 1 1 d . . . . .
C33 C 0.9467(2) 0.6904(2) 0.10500(14) 0.0470(8) Uani 1 1 d . . . . .
C34 C 1.0376(3) 0.6942(3) 0.09541(18) 0.0717(11) Uani 1 1 d . . . . .
H34 H 1.0648 0.7192 0.1188 0.086 Uiso 1 1 calc R . . . .
C35 C 0.7695(2) 1.0047(2) 0.26369(13) 0.0416(7) Uani 1 1 d . . . . .
C37 C 0.7702(3) 1.0946(2) 0.27615(14) 0.0497(8) Uani 1 1 d . . . . .
C39 C 0.7676(3) 1.0043(3) 0.06635(15) 0.0596(9) Uani 1 1 d . . . . .
C36 C 0.6845(3) 1.1701(3) 0.28313(17) 0.0678(10) Uani 1 1 d . . . . .
H36 H 0.6236 1.1651 0.2822 0.081 Uiso 1 1 calc R . . . .
C38 C 0.8590(3) 1.1040(4) 0.2785(2) 0.0868(14) Uani 1 1 d . . . . .
H38 H 0.9180 1.0529 0.2740 0.104 Uiso 1 1 calc R . . . .
C41 C 0.3836(2) 1.1893(2) 0.15157(14) 0.0438(7) Uani 1 1 d . . . . .
C40 C 0.3206(3) 1.2739(3) 0.16560(18) 0.0656(10) Uani 1 1 d . . . . .
H40 H 0.3199 1.2755 0.2038 0.079 Uiso 1 1 calc R . . . .
C42 C 0.3818(3) 1.1881(3) 0.09462(15) 0.0570(9) Uani 1 1 d . . . . .
H42 H 0.4236 1.1311 0.0850 0.068 Uiso 1 1 calc R . . . .
C43 C 0.5726(2) 0.6766(3) 0.48527(14) 0.0548(9) Uani 1 1 d . . . . .
C44 C 0.5662(3) 0.5944(3) 0.52215(18) 0.0816(13) Uani 1 1 d . . . . .
H44 H 0.5835 0.5366 0.5110 0.098 Uiso 1 1 calc R . . . .
C49 C 0.7323(5) 0.3791(4) 0.0778(3) 0.0963(17) Uani 1 1 d . . . . .
H49 H 0.7500 0.3244 0.0635 0.116 Uiso 1 1 calc R . . . .
C47 C 0.3766(4) 0.6163(5) 0.1047(2) 0.0975(16) Uani 1 1 d . . . . .
H47 H 0.3510 0.6555 0.0670 0.117 Uiso 1 1 calc R . . . .
C48 C 0.6638(5) 0.4691(4) 0.0463(2) 0.0972(17) Uani 1 1 d . . . . .
H48 H 0.6329 0.4754 0.0110 0.117 Uiso 1 1 calc R . . . .
C50 C 0.7757(4) 0.3680(4) 0.1305(3) 0.1004(17) Uani 1 1 d . . . . .
H50 H 0.8207 0.3056 0.1531 0.120 Uiso 1 1 calc R . . . .
C46 C 0.3754(5) 0.5253(5) 0.1233(3) 0.113(2) Uani 1 1 d . . . . .
H46 H 0.3491 0.5024 0.0982 0.136 Uiso 1 1 calc R . . . .
C45 C 0.4127(5) 0.4677(4) 0.1787(3) 0.118(2) Uani 1 1 d . . . . .
H45 H 0.4105 0.4062 0.1914 0.142 Uiso 1 1 calc R . . . .
C54 C 1.0523(3) 0.6239(4) 0.0175(2) 0.0833(13) Uani 1 1 d . . . . .
H54 H 1.0872 0.6020 -0.0120 0.100 Uiso 1 1 calc R . . . .
C52 C 0.9100(3) 0.6526(4) 0.0704(2) 0.0828(13) Uani 1 1 d . . . . .
H52 H 0.8485 0.6496 0.0759 0.099 Uiso 1 1 calc R . . . .
C55 C 1.0893(3) 0.6612(4) 0.05116(19) 0.0811(13) Uani 1 1 d . . . . .
H55 H 1.1502 0.6651 0.0450 0.097 Uiso 1 1 calc R . . . .
C53 C 0.9630(4) 0.6180(5) 0.0268(2) 0.1097(19) Uani 1 1 d . . . . .
H53 H 0.9374 0.5910 0.0040 0.132 Uiso 1 1 calc R . . . .
C56 C 0.5424(3) 0.7623(4) 0.50132(18) 0.0780(12) Uani 1 1 d . . . . .
H56 H 0.5447 0.8186 0.4764 0.094 Uiso 1 1 calc R . . . .
C59 C 0.5339(5) 0.5983(5) 0.5761(3) 0.124(2) Uani 1 1 d . . . . .
H59 H 0.5328 0.5422 0.6018 0.149 Uiso 1 1 calc R . . . .
C57 C 0.5084(5) 0.7653(5) 0.5549(2) 0.121(2) Uani 1 1 d . . . . .
H57 H 0.4883 0.8234 0.5660 0.146 Uiso 1 1 calc R . . . .
C58 C 0.5044(5) 0.6834(6) 0.5910(3) 0.140(3) Uani 1 1 d . . . . .
H58 H 0.4810 0.6861 0.6266 0.168 Uiso 1 1 calc R . . . .
C60 C 0.2385(4) 0.6876(4) 0.3997(3) 0.1105(19) Uani 1 1 d . . . . .
H60 H 0.2478 0.6217 0.4116 0.133 Uiso 1 1 calc R . . . .
C61 C 0.9988(4) 0.4117(4) 0.2290(3) 0.0977(16) Uani 1 1 d . . . . .
H61 H 0.9702 0.4691 0.1982 0.117 Uiso 1 1 calc R . . . .
C64 C 1.0879(4) 0.2424(4) 0.3197(4) 0.116(2) Uani 1 1 d . . . . .
H64 H 1.1181 0.1861 0.3510 0.139 Uiso 1 1 calc R . . . .
C63 C 1.1256(5) 0.2455(5) 0.2686(4) 0.131(3) Uani 1 1 d . . . . .
H63 H 1.1827 0.1916 0.2650 0.158 Uiso 1 1 calc R . . . .
C62 C 1.0804(4) 0.3277(5) 0.2219(3) 0.131(2) Uani 1 1 d . . . . .
H62 H 1.1035 0.3278 0.1860 0.157 Uiso 1 1 calc R . . . .
C65 C 1.0918(3) 0.5068(3) 0.41609(19) 0.0777(12) Uani 1 1 d . . . . .
H65 H 1.1146 0.5521 0.3948 0.093 Uiso 1 1 calc R . . . .
C66 C 1.1586(3) 0.4192(4) 0.4545(2) 0.1064(18) Uani 1 1 d . . . . .
H66 H 1.2261 0.4063 0.4597 0.128 Uiso 1 1 calc R . . . .
C67 C 1.1262(4) 0.3518(4) 0.4846(2) 0.1036(18) Uani 1 1 d . . . . .
H67 H 1.1717 0.2930 0.5102 0.124 Uiso 1 1 calc R . . . .
C69 C 0.8584(4) 0.9625(3) 0.5189(2) 0.0814(13) Uani 1 1 d . . . . .
H69 H 0.8946 0.9723 0.5464 0.098 Uiso 1 1 calc R . . . .
C68 C 0.7576(4) 0.9897(3) 0.52012(19) 0.0815(13) Uani 1 1 d . . . . .
H68 H 0.7250 1.0182 0.5483 0.098 Uiso 1 1 calc R . . . .
C72 C 0.3183(3) 1.2713(3) 0.05183(19) 0.0768(12) Uani 1 1 d . . . . .
H72 H 0.3169 1.2698 0.0136 0.092 Uiso 1 1 calc R . . . .
C70 C 0.2576(3) 1.3573(3) 0.1213(2) 0.0855(14) Uani 1 1 d . . . . .
H70 H 0.2151 1.4148 0.1302 0.103 Uiso 1 1 calc R . . . .
C71 C 0.2580(3) 1.3550(3) 0.0658(2) 0.0848(14) Uani 1 1 d . . . . .
H71 H 0.2166 1.4113 0.0369 0.102 Uiso 1 1 calc R . . . .
C74 C 0.7776(5) 1.2621(4) 0.2936(3) 0.114(2) Uani 1 1 d . . . . .
H74 H 0.7800 1.3187 0.2993 0.136 Uiso 1 1 calc R . . . .
C75 C 0.8621(5) 1.1877(5) 0.2873(3) 0.122(2) Uani 1 1 d . . . . .
H75 H 0.9231 1.1926 0.2889 0.146 Uiso 1 1 calc R . . . .
C73 C 0.6885(4) 1.2551(3) 0.2918(2) 0.0946(15) Uani 1 1 d . . . . .
H73 H 0.6301 1.3069 0.2962 0.113 Uiso 1 1 calc R . . . .
C77 C 0.2007(3) 1.0325(4) 0.2021(3) 0.1045(18) Uani 1 1 d . . . . .
H77 H 0.2319 0.9950 0.2393 0.125 Uiso 1 1 calc R . . . .
C76 C 0.2086(3) 1.0832(3) 0.1025(2) 0.0949(16) Uani 1 1 d . . . . .
H76 H 0.2451 1.0800 0.0710 0.114 Uiso 1 1 calc R . . . .
C78 C 0.0986(5) 1.0961(7) 0.1933(4) 0.171(4) Uani 1 1 d . . . . .
H78 H 0.0619 1.1008 0.2247 0.206 Uiso 1 1 calc R . . . .
C79 C 0.7539(4) 1.0333(4) 0.00694(19) 0.0970(16) Uani 1 1 d . . . . .
H79 H 0.7050 1.0249 -0.0125 0.116 Uiso 1 1 calc R . . . .
C80 C 0.8408(4) 1.0182(4) 0.0948(2) 0.0926(15) Uani 1 1 d . . . . .
H80 H 0.8505 0.9993 0.1349 0.111 Uiso 1 1 calc R . . . .
C82 C 0.8841(6) 1.0895(6) 0.0038(3) 0.139(3) Uani 1 1 d . . . . .
H82 H 0.9223 1.1190 -0.0172 0.167 Uiso 1 1 calc R . . . .
C81 C 0.8990(5) 1.0600(6) 0.0633(3) 0.144(3) Uani 1 1 d . . . . .
H81 H 0.9484 1.0683 0.0825 0.173 Uiso 1 1 calc R . . . .
C83 C 0.8131(5) 1.0753(5) -0.0241(3) 0.132(2) Uani 1 1 d . . . . .
H83 H 0.8041 1.0937 -0.0643 0.159 Uiso 1 1 calc R . . . .
C85 C 0.1069(5) 1.1471(5) 0.0946(4) 0.153(3) Uani 1 1 d . . . . .
H85 H 0.0759 1.1877 0.0579 0.183 Uiso 1 1 calc R . . . .
C84 C 0.0528(5) 1.1506(7) 0.1399(6) 0.186(5) Uani 1 1 d . . . . .
H84 H -0.0160 1.1906 0.1341 0.223 Uiso 1 1 calc R . . . .
C91 C 1.1299(3) 0.7894(4) 0.2421(2) 0.0781(12) Uani 1 1 d . . . . .
C90 C 1.2282(4) 0.7789(6) 0.2264(3) 0.144(3) Uani 1 1 d . . . . .
H90A H 1.2541 0.8099 0.2479 0.216 Uiso 1 1 calc GR . . . .
H90B H 1.2229 0.8102 0.1858 0.216 Uiso 1 1 calc GR . . . .
H90C H 1.2729 0.7096 0.2349 0.216 Uiso 1 1 calc GR . . . .
C89 C 0.3432(5) 1.1572(6) 0.3757(4) 0.149(3) Uani 1 1 d . . . . .
C1S C 0.5870(4) 1.2375(4) 0.0740(2) 0.0833(13) Uani 1 1 d . . . . .
N1S N 0.5678(4) 1.2434(4) 0.0281(2) 0.1113(15) Uani 1 1 d . . . . .
C2S C 0.6131(5) 1.2253(5) 0.1339(2) 0.114(2) Uani 1 1 d . . . . .
H2SA H 0.6028 1.1703 0.1576 0.171 Uiso 1 1 calc GR . . . .
H2SB H 0.5716 1.2848 0.1438 0.171 Uiso 1 1 calc GR . . . .
H2SC H 0.6825 1.2128 0.1401 0.171 Uiso 1 1 calc GR . . . .
C88 C 0.2733(7) 1.2430(7) 0.4006(5) 0.250(6) Uani 1 1 d . . . . .
H88A H 0.2086 1.2417 0.4035 0.375 Uiso 1 1 calc GR . . . .
H88B H 0.2656 1.3058 0.3754 0.375 Uiso 1 1 calc GR . . . .
H88C H 0.3028 1.2342 0.4383 0.375 Uiso 1 1 calc GR . . . .
N4 N 1.3003(12) 0.3492(11) 0.2994(6) 0.187(6) Uani 0.5 1 d D U P A 1
C1B C 1.2377(12) 0.4259(12) 0.2822(6) 0.140(5) Uani 0.5 1 d D U P A 1
C1C C 1.1699(17) 0.5288(14) 0.2530(18) 0.179(11) Uani 0.5 1 d D U P A 1
H1CA H 1.1103 0.5311 0.2352 0.268 Uiso 0.5 1 calc GR . P A 1
H1CB H 1.2028 0.5568 0.2240 0.268 Uiso 0.5 1 calc GR . P A 1
H1CC H 1.1520 0.5663 0.2806 0.268 Uiso 0.5 1 calc GR . P A 1
N5 N 1.2874(13) 0.5135(18) 0.3170(8) 0.252(9) Uani 0.5 1 d D U P B 2
C1D C 1.2252(12) 0.5133(17) 0.2893(8) 0.156(6) Uani 0.5 1 d D U P B 2
C1E C 1.1320(15) 0.5256(15) 0.2611(16) 0.145(10) Uani 0.5 1 d D U P B 2
H1EA H 1.1463 0.4794 0.2386 0.218 Uiso 0.5 1 calc GR . P B 2
H1EB H 1.0980 0.5922 0.2363 0.218 Uiso 0.5 1 calc GR . P B 2
H1EC H 1.0900 0.5133 0.2898 0.218 Uiso 0.5 1 calc GR . P B 2
N1 N 0.6881(6) 0.4034(5) 0.3908(3) 0.0612(16) Uani 0.7 1 d D U P C 1
C10 C 0.7244(6) 0.3266(4) 0.4249(3) 0.081(2) Uani 0.7 1 d D U P C 1
C1A C 0.7569(8) 0.2258(4) 0.4578(3) 0.133(4) Uani 0.7 1 d D U P C 1
H1AA H 0.7640 0.1854 0.4323 0.199 Uiso 0.7 1 calc GR . P C 1
H1AB H 0.7081 0.2202 0.4834 0.199 Uiso 0.7 1 calc GR . P C 1
H1AC H 0.8204 0.2037 0.4800 0.199 Uiso 0.7 1 calc GR . P C 1
O6 O 0.7448(13) 0.3924(13) 0.4686(7) 0.100 Uiso 0.2 1 d . U P D 2
O1AA O 0.706(2) 0.3886(18) 0.4031(11) 0.100 Uiso 0.3 1 d . . P C 3


_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
Cr1 O1 1.9591(18) . ?
Cr1 O2 1.9670(18) . ?
Cr1 O0AA 1.9664(17) . ?
Cr1 O5 1.9884(19) . ?
Cr1 O15 1.9884(19) . ?
Cr1 O16 2.004(2) . ?
Cr2 O1 1.9673(18) . ?
Cr2 O3 1.9653(18) . ?
Cr2 O0AA 1.9632(18) . ?
Cr2 O8 1.999(2) . ?
Cr2 O19 1.9850(19) . ?
Cr2 O20 1.993(2) . ?
Cr3 O2 1.9577(17) . ?
Cr3 O3 1.9671(18) . ?
Cr3 O0AA 1.9675(18) . ?
Cr3 O7 1.9974(19) . ?
Cr3 O18 2.0104(19) . ?
Cr3 O17 1.9985(19) . ?
Mn2A O2 2.0592(18) . ?
Mn2A O11 2.135(2) . ?
Mn2A O10 2.102(2) . ?
Mn2A O9 2.100(2) . ?
Mn2A O4 2.198(2) . ?
Mn1A O0AA 2.0642(17) . ?
Mn1A O12 2.072(2) . ?
Mn1A O13 2.088(2) . ?
Mn1A O14 2.071(2) . ?
Mn1A N2 2.275(3) . ?
Cr4 O1 1.9699(18) . ?
Cr4 O2 1.9702(18) . ?
Cr4 O3 1.9637(18) . ?
Cr4 O2AA 1.987(2) . ?
Cr4 O22 1.989(2) . ?
Cr4 O21 2.003(2) . ?
Mn0A O3 2.0595(18) . ?
Mn0A O28 2.080(2) . ?
Mn0A O26 2.086(2) . ?
Mn0A O27 2.086(2) . ?
Mn0A N1 2.225(6) . ?
Mn0A O1AA 2.45(2) . ?
Mn3A O1 2.0610(18) . ?
Mn3A O23 2.095(2) . ?
Mn3A O24 2.093(2) . ?
Mn3A O25 2.097(2) . ?
Mn3A N3 2.232(3) . ?
O5 C6 1.260(4) . ?
O7 C5 1.266(3) . ?
O8 C11 1.262(4) . ?
O2AA C1 1.262(4) . ?
O11 C2 1.264(4) . ?
O10 C1 1.253(4) . ?
O9 C5 1.253(4) . ?
O12 C4 1.255(4) . ?
O13 C3 1.247(4) . ?
O14 C35 1.246(4) . ?
O15 C2 1.249(4) . ?
O16 C35 1.260(4) . ?
O22 C7 1.259(4) . ?
O19 C4 1.262(4) . ?
O18 C8 1.262(4) . ?
O21 C9 1.257(4) . ?
O17 C3 1.261(4) . ?
O20 C51 1.262(4) . ?
O23 C6 1.254(4) . ?
O24 C11 1.253(4) . ?
O25 C9 1.250(4) . ?
O28 C7 1.253(4) . ?
O26 C8 1.250(4) . ?
O27 C51 1.246(4) . ?
C5 C21 1.500(4) . ?
C4 C16 1.489(4) . ?
C2 C39 1.493(4) . ?
C3 C33 1.501(4) . ?
C1 C32 1.482(4) . ?
C8 C19 1.486(5) . ?
C7 C25 1.496(4) . ?
C51 C43 1.493(5) . ?
C6 C41 1.494(4) . ?
C9 C28 1.507(4) . ?
N3 C89 0.965(7) . ?
N2 C91 1.096(5) . ?
C12 C11 1.502(4) . ?
C12 C13 1.368(5) . ?
C12 C15 1.398(5) . ?
C13 C14 1.382(5) . ?
C15 C68 1.378(5) . ?
C14 C69 1.368(6) . ?
C16 C17 1.373(5) . ?
C16 C65 1.376(5) . ?
C17 C18 1.386(5) . ?
C18 C67 1.350(7) . ?
C19 C20 1.370(5) . ?
C19 C61 1.366(6) . ?
C20 C64 1.376(7) . ?
C21 C22 1.375(5) . ?
C21 C23 1.371(5) . ?
C22 C48 1.384(6) . ?
C23 C50 1.380(6) . ?
C25 C24 1.370(5) . ?
C25 C26 1.373(5) . ?
C24 C47 1.392(5) . ?
C26 C45 1.390(6) . ?
C28 C29 1.385(5) . ?
C28 C27 1.376(6) . ?
C29 C30 1.389(5) . ?
C27 C60 1.398(6) . ?
C30 C31 1.366(7) . ?
C31 C60 1.377(7) . ?
C32 C77 1.359(6) . ?
C32 C76 1.362(6) . ?
C33 C34 1.376(5) . ?
C33 C52 1.356(5) . ?
C34 C55 1.392(5) . ?
C35 C37 1.495(4) . ?
C37 C36 1.365(5) . ?
C37 C38 1.372(5) . ?
C39 C79 1.376(5) . ?
C39 C80 1.392(6) . ?
C36 C73 1.401(6) . ?
C38 C75 1.377(6) . ?
C41 C40 1.379(5) . ?
C41 C42 1.380(5) . ?
C40 C70 1.402(6) . ?
C42 C72 1.383(5) . ?
C43 C44 1.382(5) . ?
C43 C56 1.368(6) . ?
C44 C59 1.392(7) . ?
C49 C48 1.350(7) . ?
C49 C50 1.362(7) . ?
C47 C46 1.360(7) . ?
C46 C45 1.364(8) . ?
C54 C55 1.336(6) . ?
C54 C53 1.365(7) . ?
C52 C53 1.395(6) . ?
C56 C57 1.391(6) . ?
C59 C58 1.345(9) . ?
C57 C58 1.355(8) . ?
C61 C62 1.407(7) . ?
C64 C63 1.349(9) . ?
C63 C62 1.372(9) . ?
C65 C66 1.382(6) . ?
C66 C67 1.356(7) . ?
C69 C68 1.365(6) . ?
C72 C71 1.359(6) . ?
C70 C71 1.348(7) . ?
C74 C75 1.341(8) . ?
C74 C73 1.357(7) . ?
C77 C78 1.393(8) . ?
C76 C85 1.391(8) . ?
C78 C84 1.341(13) . ?
C79 C83 1.392(7) . ?
C80 C81 1.383(6) . ?
C82 C81 1.378(9) . ?
C82 C83 1.363(8) . ?
C85 C84 1.348(12) . ?
C91 C90 1.447(7) . ?
C89 C88 1.567(10) . ?
C1S N1S 1.115(6) . ?
C1S C2S 1.441(7) . ?
N4 C1B 1.125(8) . ?
C1B C1C 1.458(9) . ?
N5 C1D 1.135(9) . ?
C1D C1E 1.448(9) . ?
N1 C10 1.155(7) . ?
C10 C1A 1.422(6) . ?

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 Cr1 O2 83.20(7) . . ?
O1 Cr1 O0AA 83.26(7) . . ?
O1 Cr1 O5 95.38(8) . . ?
O1 Cr1 O15 175.72(8) . . ?
O1 Cr1 O16 94.26(8) . . ?
O2 Cr1 O5 93.95(8) . . ?
O2 Cr1 O15 94.43(8) . . ?
O2 Cr1 O16 176.94(8) . . ?
O0AA Cr1 O2 82.14(7) . . ?
O0AA Cr1 O5 175.98(8) . . ?
O0AA Cr1 O15 92.89(8) . . ?
O0AA Cr1 O16 95.89(8) . . ?
O5 Cr1 O15 88.34(8) . . ?
O5 Cr1 O16 87.98(8) . . ?
O15 Cr1 O16 87.99(8) . . ?
O1 Cr2 O8 94.86(8) . . ?
O1 Cr2 O19 175.04(8) . . ?
O1 Cr2 O20 92.61(8) . . ?
O3 Cr2 O1 82.69(7) . . ?
O3 Cr2 O8 176.92(8) . . ?
O3 Cr2 O19 92.75(8) . . ?
O3 Cr2 O20 95.80(8) . . ?
O0AA Cr2 O1 83.13(7) . . ?
O0AA Cr2 O3 82.14(7) . . ?
O0AA Cr2 O8 95.73(8) . . ?
O0AA Cr2 O19 94.35(8) . . ?
O0AA Cr2 O20 175.46(8) . . ?
O19 Cr2 O8 89.63(8) . . ?
O19 Cr2 O20 89.78(8) . . ?
O20 Cr2 O8 86.17(8) . . ?
O2 Cr3 O3 82.91(7) . . ?
O2 Cr3 O0AA 82.35(7) . . ?
O2 Cr3 O7 95.49(8) . . ?
O2 Cr3 O18 178.85(8) . . ?
O2 Cr3 O17 94.77(8) . . ?
O3 Cr3 O0AA 81.98(7) . . ?
O3 Cr3 O7 95.81(8) . . ?
O3 Cr3 O18 96.10(8) . . ?
O3 Cr3 O17 177.20(8) . . ?
O0AA Cr3 O7 177.07(8) . . ?
O0AA Cr3 O18 96.96(8) . . ?
O0AA Cr3 O17 96.19(8) . . ?
O7 Cr3 O18 85.18(8) . . ?
O7 Cr3 O17 85.94(8) . . ?
O17 Cr3 O18 86.21(8) . . ?
O2 Mn2A O11 96.49(8) . . ?
O2 Mn2A O10 93.63(8) . . ?
O2 Mn2A O9 94.10(8) . . ?
O2 Mn2A O4 174.14(8) . . ?
O11 Mn2A O4 87.87(9) . . ?
O10 Mn2A O11 118.05(9) . . ?
O10 Mn2A O4 87.74(9) . . ?
O9 Mn2A O11 118.70(9) . . ?
O9 Mn2A O10 121.23(9) . . ?
O9 Mn2A O4 80.34(9) . . ?
O0AA Mn1A O12 92.71(8) . . ?
O0AA Mn1A O13 94.77(8) . . ?
O0AA Mn1A O14 93.87(8) . . ?
O0AA Mn1A N2 175.25(10) . . ?
O12 Mn1A O13 116.14(10) . . ?
O12 Mn1A N2 91.42(11) . . ?
O13 Mn1A N2 81.30(10) . . ?
O14 Mn1A O12 118.61(10) . . ?
O14 Mn1A O13 123.94(10) . . ?
O14 Mn1A N2 86.19(10) . . ?
O1 Cr4 O2 82.84(7) . . ?
O1 Cr4 O2AA 94.90(8) . . ?
O1 Cr4 O22 175.86(8) . . ?
O1 Cr4 O21 94.61(8) . . ?
O2 Cr4 O2AA 95.21(8) . . ?
O2 Cr4 O22 93.71(8) . . ?
O2 Cr4 O21 177.16(8) . . ?
O3 Cr4 O1 82.66(7) . . ?
O3 Cr4 O2 82.67(7) . . ?
O3 Cr4 O2AA 176.94(8) . . ?
O3 Cr4 O22 94.64(8) . . ?
O3 Cr4 O21 95.76(8) . . ?
O2AA Cr4 O22 87.69(8) . . ?
O2AA Cr4 O21 86.26(8) . . ?
O22 Cr4 O21 88.77(9) . . ?
O3 Mn0A O28 93.79(8) . . ?
O3 Mn0A O26 93.97(8) . . ?
O3 Mn0A O27 94.65(8) . . ?
O3 Mn0A N1 174.6(2) . . ?
O3 Mn0A O1AA 168.1(6) . . ?
O28 Mn0A O26 114.60(10) . . ?
O28 Mn0A O27 118.42(10) . . ?
O28 Mn0A N1 91.3(2) . . ?
O28 Mn0A O1AA 98.0(6) . . ?
O26 Mn0A O27 125.42(10) . . ?
O26 Mn0A N1 82.2(3) . . ?
O26 Mn0A O1AA 79.8(7) . . ?
O27 Mn0A N1 84.5(3) . . ?
O27 Mn0A O1AA 81.1(7) . . ?
O1 Mn3A O23 93.75(8) . . ?
O1 Mn3A O24 94.22(8) . . ?
O1 Mn3A O25 96.38(8) . . ?
O1 Mn3A N3 177.32(12) . . ?
O23 Mn3A O25 115.42(10) . . ?
O23 Mn3A N3 83.83(12) . . ?
O24 Mn3A O23 121.63(10) . . ?
O24 Mn3A O25 120.89(10) . . ?
O24 Mn3A N3 86.09(11) . . ?
O25 Mn3A N3 85.73(12) . . ?
Cr1 O1 Cr2 96.32(8) . . ?
Cr1 O1 Cr4 96.69(8) . . ?
Cr1 O1 Mn3A 120.82(9) . . ?
Cr2 O1 Cr4 96.79(8) . . ?
Cr2 O1 Mn3A 120.76(9) . . ?
Cr4 O1 Mn3A 119.74(9) . . ?
Cr1 O2 Mn2A 118.88(9) . . ?
Cr1 O2 Cr4 96.43(8) . . ?
Cr3 O2 Cr1 97.53(8) . . ?
Cr3 O2 Mn2A 120.07(9) . . ?
Cr3 O2 Cr4 96.70(8) . . ?
Cr4 O2 Mn2A 121.72(9) . . ?
Cr2 O3 Cr3 97.51(8) . . ?
Cr2 O3 Mn0A 119.10(9) . . ?
Cr3 O3 Mn0A 121.37(9) . . ?
Cr4 O3 Cr2 97.06(8) . . ?
Cr4 O3 Cr3 96.61(8) . . ?
Cr4 O3 Mn0A 119.80(9) . . ?
Cr1 O0AA Cr3 97.23(8) . . ?
Cr1 O0AA Mn1A 119.50(9) . . ?
Cr2 O0AA Cr1 96.21(8) . . ?
Cr2 O0AA Cr3 97.56(8) . . ?
Cr2 O0AA Mn1A 121.01(8) . . ?
Cr3 O0AA Mn1A 119.90(9) . . ?
C6 O5 Cr1 132.05(19) . . ?
C5 O7 Cr3 129.51(19) . . ?
C11 O8 Cr2 129.96(19) . . ?
C1 O2AA Cr4 133.30(19) . . ?
C2 O11 Mn2A 129.65(19) . . ?
C1 O10 Mn2A 134.41(19) . . ?
C5 O9 Mn2A 134.79(19) . . ?
C4 O12 Mn1A 133.31(19) . . ?
C3 O13 Mn1A 135.0(2) . . ?
C35 O14 Mn1A 135.5(2) . . ?
C2 O15 Cr1 135.08(19) . . ?
C35 O16 Cr1 130.5(2) . . ?
C7 O22 Cr4 132.2(2) . . ?
C4 O19 Cr2 131.8(2) . . ?
C8 O18 Cr3 128.88(19) . . ?
C9 O21 Cr4 129.2(2) . . ?
C3 O17 Cr3 128.72(19) . . ?
C51 O20 Cr2 132.9(2) . . ?
C6 O23 Mn3A 133.6(2) . . ?
C11 O24 Mn3A 133.8(2) . . ?
C9 O25 Mn3A 131.7(2) . . ?
C7 O28 Mn0A 132.2(2) . . ?
C8 O26 Mn0A 136.0(2) . . ?
C51 O27 Mn0A 134.0(2) . . ?
O7 C5 C21 116.3(3) . . ?
O9 C5 O7 125.8(3) . . ?
O9 C5 C21 117.8(3) . . ?
O12 C4 O19 125.8(3) . . ?
O12 C4 C16 117.3(3) . . ?
O19 C4 C16 116.9(3) . . ?
O11 C2 C39 119.2(3) . . ?
O15 C2 O11 125.4(3) . . ?
O15 C2 C39 115.4(3) . . ?
O13 C3 O17 126.3(3) . . ?
O13 C3 C33 117.1(3) . . ?
O17 C3 C33 116.6(3) . . ?
O2AA C1 C32 116.2(3) . . ?
O10 C1 O2AA 126.1(3) . . ?
O10 C1 C32 117.7(3) . . ?
O18 C8 C19 117.7(3) . . ?
O26 C8 O18 126.1(3) . . ?
O26 C8 C19 116.1(3) . . ?
O22 C7 C25 115.5(3) . . ?
O28 C7 O22 126.3(3) . . ?
O28 C7 C25 118.3(3) . . ?
O20 C51 C43 116.0(3) . . ?
O27 C51 O20 125.7(3) . . ?
O27 C51 C43 118.2(3) . . ?
O5 C6 C41 115.9(3) . . ?
O23 C6 O5 125.8(3) . . ?
O23 C6 C41 118.3(3) . . ?
O21 C9 C28 115.3(3) . . ?
O25 C9 O21 127.1(3) . . ?
O25 C9 C28 117.6(3) . . ?
C89 N3 Mn3A 172.3(7) . . ?
C91 N2 Mn1A 164.7(4) . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 C15 119.0(3) . . ?
C15 C12 C11 119.7(3) . . ?
O8 C11 C12 116.3(3) . . ?
O24 C11 O8 126.4(3) . . ?
O24 C11 C12 117.3(3) . . ?
C12 C13 C14 119.9(4) . . ?
C68 C15 C12 120.5(4) . . ?
C69 C14 C13 120.8(4) . . ?
C17 C16 C4 121.3(3) . . ?
C17 C16 C65 119.1(3) . . ?
C65 C16 C4 119.5(3) . . ?
C16 C17 C18 120.3(4) . . ?
C67 C18 C17 119.8(5) . . ?
C20 C19 C8 121.4(4) . . ?
C61 C19 C8 119.7(4) . . ?
C61 C19 C20 118.5(4) . . ?
C19 C20 C64 121.7(5) . . ?
C22 C21 C5 120.7(3) . . ?
C23 C21 C5 121.3(3) . . ?
C23 C21 C22 118.0(3) . . ?
C21 C22 C48 120.1(4) . . ?
C21 C23 C50 121.7(4) . . ?
C24 C25 C7 121.1(3) . . ?
C24 C25 C26 119.2(3) . . ?
C26 C25 C7 119.7(3) . . ?
C25 C24 C47 120.5(4) . . ?
C25 C26 C45 120.1(5) . . ?
C29 C28 C9 120.0(3) . . ?
C27 C28 C9 120.4(3) . . ?
C27 C28 C29 119.4(3) . . ?
C28 C29 C30 120.6(4) . . ?
C28 C27 C60 120.3(4) . . ?
C31 C30 C29 119.2(4) . . ?
C30 C31 C60 121.4(4) . . ?
C77 C32 C1 119.8(4) . . ?
C77 C32 C76 119.1(4) . . ?
C76 C32 C1 121.1(4) . . ?
C34 C33 C3 121.0(3) . . ?
C52 C33 C3 121.1(3) . . ?
C52 C33 C34 117.8(3) . . ?
C33 C34 C55 120.8(4) . . ?
O14 C35 O16 126.3(3) . . ?
O14 C35 C37 116.7(3) . . ?
O16 C35 C37 117.0(3) . . ?
C36 C37 C35 122.1(3) . . ?
C36 C37 C38 118.5(4) . . ?
C38 C37 C35 119.3(3) . . ?
C79 C39 C2 121.8(4) . . ?
C79 C39 C80 119.0(4) . . ?
C80 C39 C2 119.1(3) . . ?
C37 C36 C73 119.8(4) . . ?
C37 C38 C75 121.1(5) . . ?
C40 C41 C6 120.2(3) . . ?
C40 C41 C42 119.4(3) . . ?
C42 C41 C6 120.4(3) . . ?
C41 C40 C70 118.9(4) . . ?
C41 C42 C72 120.4(4) . . ?
C44 C43 C51 119.6(4) . . ?
C56 C43 C51 121.1(3) . . ?
C56 C43 C44 119.3(4) . . ?
C43 C44 C59 119.8(5) . . ?
C48 C49 C50 120.2(4) . . ?
C46 C47 C24 119.8(5) . . ?
C49 C48 C22 120.7(5) . . ?
C49 C50 C23 119.1(5) . . ?
C47 C46 C45 120.3(4) . . ?
C46 C45 C26 120.1(5) . . ?
C55 C54 C53 119.5(4) . . ?
C33 C52 C53 121.0(4) . . ?
C54 C55 C34 120.6(4) . . ?
C54 C53 C52 120.1(5) . . ?
C43 C56 C57 119.9(5) . . ?
C58 C59 C44 120.0(5) . . ?
C58 C57 C56 120.0(6) . . ?
C59 C58 C57 121.0(5) . . ?
C31 C60 C27 119.0(5) . . ?
C19 C61 C62 120.1(6) . . ?
C63 C64 C20 119.7(6) . . ?
C64 C63 C62 120.5(6) . . ?
C63 C62 C61 119.3(7) . . ?
C16 C65 C66 119.8(4) . . ?
C67 C66 C65 120.3(5) . . ?
C18 C67 C66 120.6(4) . . ?
C68 C69 C14 120.1(4) . . ?
C69 C68 C15 119.7(4) . . ?
C71 C72 C42 119.8(4) . . ?
C71 C70 C40 120.7(4) . . ?
C70 C71 C72 120.7(4) . . ?
C75 C74 C73 120.2(5) . . ?
C74 C75 C38 120.2(5) . . ?
C74 C73 C36 120.1(5) . . ?
C32 C77 C78 120.1(6) . . ?
C32 C76 C85 120.0(6) . . ?
C84 C78 C77 120.5(8) . . ?
C39 C79 C83 120.3(5) . . ?
C81 C80 C39 120.1(5) . . ?
C83 C82 C81 119.7(5) . . ?
C82 C81 C80 120.4(6) . . ?
C82 C83 C79 120.5(5) . . ?
C84 C85 C76 120.4(7) . . ?
C78 C84 C85 119.8(6) . . ?
N2 C91 C90 174.5(6) . . ?
N3 C89 C88 174.3(11) . . ?
N1S C1S C2S 177.6(6) . . ?
N4 C1B C1C 169(2) . . ?
N5 C1D C1E 168(3) . . ?
C10 N1 Mn0A 159.3(6) . . ?
N1 C10 C1A 166.3(7) . . ?

_smtbx_masks_void_probe_radius   0.6
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lb1812zjx_0m
_database_code_depnum_ccdc_archive 'CCDC 1889241'
loop_
_audit_author_name
_audit_author_address
'Junxiang Zhang'
;Department of Chemistry, University of Science and Technology of China (USTC)
China
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;
_audit_creation_date             2019-01-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '[Cr8-xMnx(OH)8-X(H2O)X(OOCC6H5)16, x=1.11]'
_chemical_formula_sum            '[Cr8-xMnx(OH)8-X(H2O)X(OOCC6H5)16, x=1.11]'
_chemical_formula_weight         2492.76
_chemical_melting_point          ?
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'
Cr Cr 0.3209 0.6236 '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      tetragonal
_space_group_IT_number           126
_space_group_name_H-M_alt        'P 4/n n c'
_space_group_name_Hall           '-P 4a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x, -y+1/2, -z+1/2'
'y, x, -z+1/2'
'-x+1/2, y, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x, y-1/2, z-1/2'
'-y, -x, z-1/2'
'x-1/2, -y, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   16.8255(9)
_cell_length_b                   16.8255(9)
_cell_length_c                   23.4167(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6629.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.376
_cell_measurement_theta_min      2.422
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0939 before and 0.0738 after correction.
The Ratio of minimum to maximum transmission is 0.8541.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             2546
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1540
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.853
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53247
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         3.425
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.853
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1365
_reflns_number_total             3365
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.236
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     381
_refine_ls_R_factor_all          0.1996
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0751P)²+10.8859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2496
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Shared sites
{Mn1, Cr1A}
3. Restrained distances
 C9A-O4
 2.4 with sigma of 0.02
 C9-C8 = C9A-C8
 1.49 with sigma of 0.01
 O4-C8
 1.2 with sigma of 0.01
 C9A-C8 = C9-C8
 1.49 with sigma of 0.01
 C8-C10A
 2.4 with sigma of 0.02
 O3-C9A
 2.4 with sigma of 0.02
4. Restrained planarity
 C14A, C10A, C9A, C8
 with sigma of 0.01
5. Rigid bond restraints
 C8, C9, C10, C11, C12, C13, C14, C10A, C11A, C12A, C13A, C14A, C9A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C10A \\sim
C11A \\sim C12A \\sim C13A \\sim C14A \\sim C9A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C2 \\sim C3 \\sim C7 \\sim C6 \\sim C5 \\sim C4: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C9A)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C12A) = Uanis(C11A)
Uanis(Mn1) = Uanis(Cr1A)
7. Rigid body (RIGU) restrains
 C6, C5, C4, C3, C7, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
8. Others
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=
 Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C9A)=1-FVAR(1)
 Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(H13)=Sof(C14)=Sof(H14)=FVAR(1)
 Fixed Sof: Mn1(0.125) Cr1A(0.375)
 Fixed U11: C8(0.10242)
 Fixed U12: C8(-0.01035)
 Fixed U13: C8(-0.00155)
 Fixed U22: C8(0.10167)
 Fixed U23: C8(0.0064)
 Fixed U33: C8(0.10862)
9.a Riding coordinates:
 O5(H5)
9.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5A), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A)
9.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C9(C10,C11,C12,C13,C14), C10A(C11A,C12A,C13A,C14A,C9A)
;
_atom_sites_solution_hydrogens   mixed
_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 0.51483(7) 0.250000 0.750000 0.0907(8) Uani 0.25 2 d S T P A 3
Cr2 Cr 0.43685(5) 0.43685(5) 0.750000 0.0882(7) Uani 1 2 d S T P A 5
O2 O 0.5493(2) 0.4459(3) 0.7266(3) 0.109(2) Uani 1 1 d . . . . .
O1 O 0.5999(2) 0.3246(3) 0.7273(3) 0.117(2) Uani 1 1 d . . . . .
O5 O 0.4317(2) 0.3248(2) 0.7290(2) 0.0893(18) Uani 1 1 d . . . . .
H5 H 0.391575 0.311439 0.701323 0.134 Uiso 1 1 d R . . A .
O3 O 0.4104(3) 0.4634(3) 0.6705(3) 0.1000(17) Uani 1 1 d D . . . .
O4 O 0.2872(3) 0.5148(3) 0.6720(3) 0.1047(19) Uani 1 1 d D . . . .
C2 C 0.6776(2) 0.4286(3) 0.6921(3) 0.110(2) Uani 1 1 d . U . . .
C3 C 0.7363(3) 0.3768(3) 0.6731(3) 0.117(3) Uani 1 1 d G U . . .
H3 H 0.728973 0.322178 0.676123 0.140 Uiso 1 1 calc R . . . .
C4 C 0.8061(3) 0.4067(4) 0.6496(3) 0.136(3) Uani 1 1 d G U . . .
H4 H 0.845373 0.372044 0.636918 0.163 Uiso 1 1 calc R . . . .
C5 C 0.8171(3) 0.4883(4) 0.6451(3) 0.150(3) Uani 1 1 d G U . . .
H5A H 0.863760 0.508295 0.629390 0.180 Uiso 1 1 calc R . . . .
C6 C 0.7584(4) 0.5401(3) 0.6641(3) 0.147(3) Uani 1 1 d G U . . .
H6 H 0.765749 0.594682 0.661066 0.176 Uiso 1 1 calc R . . . .
C7 C 0.6886(3) 0.5102(3) 0.6876(3) 0.128(3) Uani 1 1 d G U . . .
H7 H 0.649349 0.544818 0.700271 0.154 Uiso 1 1 calc R . . . .
C1 C 0.6035(4) 0.3971(5) 0.7158(4) 0.095(3) Uani 1 1 d . . . . .
C8 C 0.3472(5) 0.4911(5) 0.6462(3) 0.104 Uani 1 1 d D U . . .
C9 C 0.3519(10) 0.4673(10) 0.5847(4) 0.126(3) Uani 0.472(10) 1 d D U . B 1
C10 C 0.4049(10) 0.4104(11) 0.5647(5) 0.133(3) Uani 0.472(10) 1 d G U . B 1
H10 H 0.436881 0.382645 0.590291 0.159 Uiso 0.472(10) 1 calc R . . B 1
C11 C 0.4101(10) 0.3948(11) 0.5066(6) 0.138(3) Uani 0.472(10) 1 d G U . B 1
H11 H 0.445587 0.356749 0.493182 0.165 Uiso 0.472(10) 1 calc R . . B 1
C12 C 0.3623(11) 0.4363(12) 0.4684(4) 0.141(3) Uani 0.472(10) 1 d G U . B 1
H12 H 0.365833 0.425886 0.429432 0.169 Uiso 0.472(10) 1 calc R . . B 1
C13 C 0.3093(10) 0.4932(11) 0.4883(5) 0.137(3) Uani 0.472(10) 1 d G U . B 1
H13 H 0.277372 0.520920 0.462791 0.164 Uiso 0.472(10) 1 calc R . . B 1
C14 C 0.3041(10) 0.5087(10) 0.5465(6) 0.132(3) Uani 0.472(10) 1 d G U . B 1
H14 H 0.268664 0.546817 0.559901 0.159 Uiso 0.472(10) 1 calc R . . B 1
C10A C 0.4055(7) 0.4610(8) 0.5528(5) 0.133(3) Uani 0.528(10) 1 d D U . B 2
H10A H 0.443728 0.432027 0.572507 0.160 Uiso 0.528(10) 1 calc R . . B 2
C11A C 0.4086(8) 0.4657(10) 0.4935(5) 0.139(2) Uani 0.528(10) 1 d G U . B 2
H11A H 0.448783 0.439740 0.473654 0.167 Uiso 0.528(10) 1 calc R . . B 2
C12A C 0.3515(9) 0.5090(10) 0.4640(3) 0.139(2) Uani 0.528(10) 1 d G U . B 2
H12A H 0.353531 0.512139 0.424407 0.167 Uiso 0.528(10) 1 calc R . . B 2
C13A C 0.2914(9) 0.5478(10) 0.4938(5) 0.138(3) Uani 0.528(10) 1 d G U . B 2
H13A H 0.253222 0.576827 0.474011 0.166 Uiso 0.528(10) 1 calc R . . B 2
C14A C 0.2884(7) 0.5432(8) 0.5530(5) 0.132(3) Uani 0.528(10) 1 d G U . B 2
H14A H 0.248165 0.569115 0.572864 0.159 Uiso 0.528(10) 1 calc R . . B 2
C9A C 0.3454(7) 0.4998(6) 0.5825(3) 0.127(3) Uani 0.528(10) 1 d DG U . B 2
Cr1A Cr 0.51483(7) 0.250000 0.750000 0.0907(8) Uani 0.75 2 d S T P A 4


_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 1.976(4) 5_556 ?
Mn1 O1 1.976(4) . ?
Mn1 O5 1.945(4) . ?
Mn1 O5 1.945(4) 5_556 ?
Mn1 O4 1.932(7) 4 ?
Mn1 O4 1.932(7) 6_556 ?
Cr2 O2 1.976(5) 6_556 ?
Cr2 O2 1.976(5) . ?
Cr2 O5 1.951(4) 6_556 ?
Cr2 O5 1.951(4) . ?
Cr2 O3 1.966(6) 6_556 ?
Cr2 O3 1.966(6) . ?
O2 C1 1.252(9) . ?
O1 C1 1.251(8) . ?
O1 Cr1A 1.976(4) . ?
O5 Cr1A 1.945(4) . ?
O3 C8 1.294(9) . ?
O4 C8 1.242(7) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C2 C1 1.465(8) . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C8 C9 1.496(6) . ?
C8 C9A 1.498(6) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C10A C11A 1.3900 . ?
C10A C9A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A C9A 1.3900 . ?

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 O1 87.2(3) 5_556 . ?
O5 Mn1 O1 178.8(2) 5_556 . ?
O5 Mn1 O1 178.8(3) . 5_556 ?
O5 Mn1 O1 92.39(17) . . ?
O5 Mn1 O1 92.39(17) 5_556 5_556 ?
O5 Mn1 O5 88.0(2) . 5_556 ?
O4 Mn1 O1 92.8(3) 6_556 . ?
O4 Mn1 O1 87.2(2) 6_556 5_556 ?
O4 Mn1 O1 92.8(3) 4 5_556 ?
O4 Mn1 O1 87.2(2) 4 . ?
O4 Mn1 O5 91.7(2) 6_556 . ?
O4 Mn1 O5 88.2(2) 6_556 5_556 ?
O4 Mn1 O5 88.2(2) 4 . ?
O4 Mn1 O5 91.7(2) 4 5_556 ?
O4 Mn1 O4 179.9(3) 6_556 4 ?
O2 Cr2 O2 86.0(3) 6_556 . ?
O5 Cr2 O2 177.6(2) 6_556 . ?
O5 Cr2 O2 92.68(17) 6_556 6_556 ?
O5 Cr2 O2 177.6(2) . 6_556 ?
O5 Cr2 O2 92.68(17) . . ?
O5 Cr2 O5 88.7(2) . 6_556 ?
O5 Cr2 O3 88.3(2) 6_556 6_556 ?
O5 Cr2 O3 88.3(2) . . ?
O5 Cr2 O3 91.7(2) . 6_556 ?
O5 Cr2 O3 91.7(2) 6_556 . ?
O3 Cr2 O2 93.5(2) 6_556 . ?
O3 Cr2 O2 86.4(2) 6_556 6_556 ?
O3 Cr2 O2 93.5(2) . 6_556 ?
O3 Cr2 O2 86.4(2) . . ?
O3 Cr2 O3 179.9(4) 6_556 . ?
C1 O2 Cr2 134.6(4) . . ?
C1 O1 Mn1 135.4(4) . . ?
C1 O1 Cr1A 135.4(4) . . ?
C8 O3 Cr2 133.3(5) . . ?
C8 O4 Mn1 136.4(5) . 2 ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.0(5) . . ?
C7 C2 C1 120.0(5) . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C2 120.0 . . ?
O2 C1 C2 117.3(6) . . ?
O1 C1 O2 124.1(6) . . ?
O1 C1 C2 118.4(7) . . ?
O3 C8 C9 106.5(9) . . ?
O3 C8 C9A 119.3(7) . . ?
O4 C8 O3 124.7(6) . . ?
O4 C8 C9 126.7(10) . . ?
O4 C8 C9A 115.9(8) . . ?
C10 C9 C8 122.9(11) . . ?
C10 C9 C14 120.0 . . ?
C14 C9 C8 117.0(11) . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C9 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C13A C14A C9A 120.0 . . ?
C10A C9A C8 116.0(8) . . ?
C14A C9A C8 124.0(8) . . ?
C14A C9A C10A 120.0 . . ?
O1 Cr1A O1 87.2(3) 5_556 . ?
O5 Cr1A O1 178.8(2) 5_556 . ?
O5 Cr1A O1 92.39(17) 5_556 5_556 ?
O5 Cr1A O1 92.39(17) . . ?
O5 Cr1A O1 178.8(3) . 5_556 ?
O5 Cr1A O5 88.0(2) . 5_556 ?
O4 Cr1A O1 87.2(2) 4 . ?
O4 Cr1A O1 87.2(2) 6_556 5_556 ?
O4 Cr1A O1 92.8(3) 6_556 . ?
O4 Cr1A O1 92.8(3) 4 5_556 ?
O4 Cr1A O5 88.2(2) 6_556 5_556 ?
O4 Cr1A O5 91.7(2) 6_556 . ?
O4 Cr1A O5 88.2(2) 4 . ?
O4 Cr1A O5 91.7(2) 4 5_556 ?
O4 Cr1A O4 179.9(3) 6_556 4 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 O2 13.9(15) . . . . ?
Mn1 O1 C1 C2 -170.9(6) . . . . ?
Mn1 O4 C8 O3 -7.5(14) 2 . . . ?
Cr2 O2 C1 O1 -12.8(14) . . . . ?
Cr2 O2 C1 C2 171.9(5) . . . . ?
Cr2 O3 C8 O4 7.0(14) . . . . ?
O3 C8 C9 C10 14.0(14) . . . . ?
O3 C8 C9 C14 -161.7(9) . . . . ?
O3 C8 C9A C10A 13.8(9) . . . . ?
O3 C8 C9A C14A -166.3(8) . . . . ?
O4 C8 C9 C10 -149.7(10) . . . . ?
O4 C8 C9 C14 34.6(16) . . . . ?
O4 C8 C9A C10A -169.0(9) . . . . ?
O4 C8 C9A C14A 10.9(9) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C1 O2 -172.7(6) . . . . ?
C3 C2 C1 O1 11.8(10) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C1 O2 6.1(10) . . . . ?
C7 C2 C1 O1 -169.4(7) . . . . ?
C1 C2 C3 C4 178.8(7) . . . . ?
C1 C2 C7 C6 -178.8(7) . . . . ?
C8 C9 C10 C11 -175.6(14) . . . . ?
C8 C9 C14 C13 175.8(14) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C10A C9A C8 179.9(3) . . . . ?
C11A C10A C9A C14A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C9A 0.0 . . . . ?
C13A C14A C9A C8 -179.9(3) . . . . ?
C13A C14A C9A C10A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
Cr1A O1 C1 O2 13.9(15) . . . . ?
Cr1A O1 C1 C2 -170.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
