#------------------------------------------------------------------------------
#$Date: 2019-11-24 05:47:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/22/7702236.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7702236
loop_
_publ_author_name
'Fraser, Hector W. L.'
'Nichol, Gary S.'
'Baldansuren, Amgalanbaatar'
'McInnes, Eric J. L.'
'Brechin, Euan K.'
_publ_section_title
;
 Cages on a plane: a structural matrix for molecular 'sheets'.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15530
_journal_page_last               15537
_journal_paper_doi               10.1039/c8dt03793k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C72 H72 Cr2 Mn5 N12 O12, 4(Cl1 O4), 10 C H4 O'
_chemical_formula_sum            'C82 H112 Cl4 Cr2 Mn5 N12 O38'
_chemical_formula_weight         2394.33
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-03-03
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-07-11 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.7045(6)
_cell_length_b                   14.7045(6)
_cell_length_c                   38.106(5)
_cell_measurement_reflns_used    3738
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      50.1250
_cell_measurement_theta_min      4.1470
_cell_volume                     7135.5(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.3322
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00  -2.00   1.00   10.00    --  -43.17 125.00  30.00   94
  2  ω   -130.00  43.00   1.00   10.00    --  -43.17   0.00  60.00  173
  3  ω    -66.00  29.00   1.00   10.00    --  -43.17  38.00 -60.00   95
  4  ω     23.00  98.00   1.00   10.00    --   43.17-125.00-120.00   75
  5  ω     23.00  98.00   1.00   10.00    --   43.17-125.00  60.00   75
  6  ω     40.00 135.00   1.00   30.00    --  111.00 -45.00 -30.00   95
  7  ω     41.00 139.00   1.00   30.00    --  111.00 -61.00  90.00   98
  8  ω     37.00 142.00   1.00   30.00    --  111.00 -77.00-150.00  105
  9  ω     36.00 135.00   1.00   30.00    --  111.00 -30.00-150.00   99
 10  ω     87.00 178.00   1.00   30.00    --  111.00  30.00 -90.00   91
 11  ω     80.00 178.00   1.00   30.00    --  111.00  77.00-150.00   98
 12  ω     94.00 178.00   1.00   30.00    --  111.00 125.00 -90.00   84
 13  ω     39.00 121.00   1.00   30.00    --  111.00-125.00  30.00   82
 14  ω     87.00 178.00   1.00   30.00    --  111.00  30.00-180.00   91
 15  ω     39.00 121.00   1.00   30.00    --  111.00-125.00-150.00   82
 16  ω     94.00 178.00   1.00   30.00    --  111.00 125.00 150.00   84
 17  ω     30.00 109.00   1.00   30.00    --  111.00 -94.00  60.00   79
 18  ω   -113.00 -17.00   1.00   10.00    --  -43.17 -57.00-120.00   96
 19  ω   -117.00 -12.00   1.00   10.00    --  -43.17 -77.00  90.00  105
 20  ω   -113.00 -17.00   1.00   10.00    --  -43.17 -57.00 -30.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0145418000
_diffrn_orient_matrix_UB_12      0.0417511000
_diffrn_orient_matrix_UB_13      -0.0379047000
_diffrn_orient_matrix_UB_21      -0.1192148000
_diffrn_orient_matrix_UB_22      -0.0439265000
_diffrn_orient_matrix_UB_23      -0.0030012000
_diffrn_orient_matrix_UB_31      0.0139978000
_diffrn_orient_matrix_UB_32      0.1045978000
_diffrn_orient_matrix_UB_33      0.0138866000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            17837
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        50.499
_diffrn_reflns_theta_max         50.499
_diffrn_reflns_theta_min         3.479
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.898
_exptl_absorpt_correction_T_max  0.8734
_exptl_absorpt_correction_T_min  0.2634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0736 after correction.
The Ratio of minimum to maximum transmission is 0.3016.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       plate
_exptl_crystal_F_000             3699
_exptl_crystal_recrystallization_method
'The material was recrystallised from methanol by hydrothermal bomb'
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.024
_platon_squeeze_details          '10 MeOH per wheel'
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         1673
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0737
_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)+(0.1734P)²+32.5148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1482
_reflns_number_total             1673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03793k2.cif
_cod_data_source_block           3
_cod_original_cell_volume        7135.4(11)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7702236
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C30 H30 N10 O10 Mn Cl Cr'
_chemical_oxdiff_usercomment     '@ 120 K 749o'
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.712(4)
 0.288(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Shared sites
{Mn1, Cr1}
4. Uiso/Uaniso restraints and constraints
Uanis(Mn1) = Uanis(Cr1)
5. Rigid body (RIGU) restrains
 Cl2, Cl2, Cl2, O5, O5, O6, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl1, Cl1, O4, O4, O3, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2A, N2A, C7A, C12A, C11A, C8A, C10A, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, N2, C7, C12, C11, C8, C10, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O2, N2, C7, C12, C11, C8, C10, C9} sigma for 1-2: 0.02, 1-3: 0.02
as
{O2A, N2A, C7A, C12A, C11A, C8A, C10A, C9A}
7. Others
 Sof(O2A)=Sof(N2A)=Sof(C7A)=Sof(H7A)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C11A)=
 Sof(C8A)=Sof(H8A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=1-FVAR(1)
 Sof(O2)=Sof(N2)=Sof(C7)=Sof(H7)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C11)=Sof(C8)=
 Sof(H8)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=FVAR(1)
 Fixed Sof: Mn1(0.66666) Cr1(0.33333)
8.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C12A(H12C,H12D), C6(H6A,H6B)
8.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C9(H9), C7A(H7A), C8A(H8A), C10A(H10A), C9A(H9A),
 C1(H1), C2(H2), C3(H3), C4(H4)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_date_sample_data_collection 2016-10-05
_olex2_date_sample_submission    2016-10-05
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id 749o
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 2.330
_oxdiff_exptl_absorpt_empirical_full_min 0.624
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.48373(14) 0.39429(14) 0.33706(5) 0.0685(8) Uani 0.6667 1 d . . . A 1
O2 O 0.3979(17) 0.2591(19) 0.3614(9) 0.035(8) Uani 0.46(7) 1 d D U . A 1
N2 N 0.301(4) 0.053(2) 0.3704(13) 0.062(9) Uani 0.46(7) 1 d D U . A 1
C7 C 0.259(4) -0.053(2) 0.3722(13) 0.073(10) Uani 0.46(7) 1 d D U . A 1
H7 H 0.279110 -0.087618 0.355422 0.088 Uiso 0.46(7) 1 calc R . . A 1
C12 C 0.318(4) 0.218(3) 0.3878(14) 0.077(14) Uani 0.46(7) 1 d D U . A 1
H12A H 0.264451 0.237040 0.382128 0.093 Uiso 0.46(7) 1 calc R . . A 1
H12B H 0.349826 0.249537 0.410669 0.093 Uiso 0.46(7) 1 calc R . . A 1
C11 C 0.265(4) 0.097(2) 0.3907(12) 0.063(10) Uani 0.46(7) 1 d D U . A 1
C8 C 0.188(4) -0.111(3) 0.3984(13) 0.098(14) Uani 0.46(7) 1 d D U . A 1
H8 H 0.161720 -0.183943 0.400589 0.118 Uiso 0.46(7) 1 calc R . . A 1
C10 C 0.192(4) 0.042(3) 0.4157(15) 0.098(13) Uani 0.46(7) 1 d D U . A 1
H10 H 0.165302 0.074468 0.430537 0.117 Uiso 0.46(7) 1 calc R . . A 1
C9 C 0.159(3) -0.065(3) 0.4190(12) 0.099(13) Uani 0.46(7) 1 d D U . A 1
H9 H 0.112811 -0.103298 0.437552 0.119 Uiso 0.46(7) 1 calc R . . A 1
Mn2 Mn 0.666667 0.333333 0.333333 0.0558(11) Uani 1 6 d S T P A .
Cr1 Cr 0.48373(14) 0.39429(14) 0.33706(5) 0.0685(8) Uani 0.3333 1 d . . . A 2
O2A O 0.393(2) 0.2431(19) 0.3492(10) 0.072(8) Uani 0.54(7) 1 d D U . A 2
N2A N 0.318(3) 0.0433(18) 0.3611(12) 0.062(7) Uani 0.54(7) 1 d D U . A 2
C7A C 0.290(4) -0.0595(19) 0.3634(12) 0.094(11) Uani 0.54(7) 1 d D U . A 2
H7A H 0.316168 -0.088737 0.346750 0.113 Uiso 0.54(7) 1 calc R . . A 2
C12A C 0.317(3) 0.199(2) 0.3774(13) 0.088(10) Uani 0.54(7) 1 d D U . A 2
H12C H 0.255031 0.206809 0.371639 0.106 Uiso 0.54(7) 1 calc R . . A 2
H12D H 0.348147 0.238491 0.399317 0.106 Uiso 0.54(7) 1 calc R . . A 2
C11A C 0.280(3) 0.082(2) 0.3831(11) 0.082(10) Uani 0.54(7) 1 d D U . A 2
C8A C 0.223(4) -0.123(2) 0.3898(13) 0.114(12) Uani 0.54(7) 1 d D U . A 2
H8A H 0.203783 -0.194675 0.391396 0.137 Uiso 0.54(7) 1 calc R . . A 2
C10A C 0.207(4) 0.019(3) 0.4066(15) 0.109(11) Uani 0.54(7) 1 d D U . A 2
H10A H 0.167769 0.043264 0.419622 0.131 Uiso 0.54(7) 1 calc R . . A 2
C9A C 0.190(5) -0.083(3) 0.4112(14) 0.15(2) Uani 0.54(7) 1 d D U . A 2
H9A H 0.152107 -0.122031 0.431215 0.182 Uiso 0.54(7) 1 calc R . . A 2
O1 O 0.6294(7) 0.4391(6) 0.3610(2) 0.074(2) Uani 1 1 d . . . . .
N1 N 0.4702(10) 0.4667(8) 0.3815(4) 0.099(4) Uani 1 1 d . . . . .
C1 C 0.4082(13) 0.5029(13) 0.3877(6) 0.115(6) Uani 1 1 d . . . . .
H1 H 0.360857 0.496626 0.369626 0.139 Uiso 1 1 calc R . . . .
C2 C 0.4059(17) 0.5494(19) 0.4182(7) 0.145(8) Uani 1 1 d . . . . .
H2 H 0.357061 0.573223 0.421178 0.174 Uiso 1 1 calc R . . . .
C3 C 0.477(2) 0.5622(18) 0.4457(7) 0.160(8) Uani 1 1 d . . . . .
H3 H 0.473234 0.590308 0.467774 0.192 Uiso 1 1 calc R . . . .
C4 C 0.5530(19) 0.5321(14) 0.4395(5) 0.138(7) Uani 1 1 d . . . . .
H4 H 0.604762 0.543085 0.456499 0.165 Uiso 1 1 calc R . . . .
C5 C 0.5481(15) 0.4851(11) 0.4069(5) 0.109(5) Uani 1 1 d . . . . .
C6 C 0.6283(12) 0.4509(12) 0.3981(4) 0.099(5) Uani 1 1 d . . . . .
H6A H 0.698856 0.504392 0.406405 0.119 Uiso 1 1 calc R . . . .
H6B H 0.608658 0.383504 0.409860 0.119 Uiso 1 1 calc R . . . .
Cl1 Cl 0.666667 0.333333 0.4887(2) 0.142(3) Uani 1 3 d S TU P . .
O3 O 0.5679(16) 0.316(2) 0.4756(5) 0.274(14) Uani 1 1 d . U . . .
O4 O 0.666667 0.333333 0.5252(6) 0.181(11) Uani 1 3 d S TU P . .
Cl2 Cl 0.333333 0.666667 0.3309(2) 0.112(2) Uani 1 3 d S TU P . .
O5 O 0.2653(10) 0.5644(9) 0.3344(4) 0.154(5) Uani 1 1 d . U . . .
O6 O 0.333333 0.666667 0.2918(9) 0.235(15) Uani 1 3 d S TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0821
0 -1 -1 0.0821
-5 5 4 0.0797
5 -5 -4 0.0797
5 0 1 0.0677
-1 0 0 0.0887
0 0 1 0.0119
0 0 -1 0.0119
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
O2 Mn1 O2 168.9(12) . 17
O2 Mn1 N2 73.3(11) 17 17
O2 Mn1 N2 110.2(16) . 17
O2 Mn1 O1 98.6(9) . .
O2 Mn1 O1 80.7(10) . 18_545
O2 Mn1 N1 87.5(11) . .
O1 Mn1 O2 88.4(9) 18_545 17
O1 Mn1 O2 77.6(5) . 17
O1 Mn1 N2 97.5(15) 18_545 17
O1 Mn1 N2 150.9(10) . 17
O1 Mn1 O1 82.8(4) . 18_545
N1 Mn1 O2 102.0(9) . 17
N1 Mn1 N2 104.5(15) . 17
N1 Mn1 O1 80.2(5) . .
N1 Mn1 O1 157.5(4) . 18_545
Mn1 O2 Mn1 102.7(12) . 18_545
C12 O2 Mn1 137.4(17) . .
C12 O2 Mn1 118.7(13) . 18_545
C7 N2 Mn1 121(2) . 18_545
C11 N2 Mn1 119.4(15) . 18_545
C11 N2 C7 119(2) . .
N2 C7 H7 119.8 . .
N2 C7 C8 120(3) . .
C8 C7 H7 119.8 . .
O2 C12 H12A 109.2 . .
O2 C12 H12B 109.2 . .
O2 C12 C11 112.2(18) . .
H12A C12 H12B 107.9 . .
C11 C12 H12A 109.2 . .
C11 C12 H12B 109.2 . .
N2 C11 C12 115.8(18) . .
N2 C11 C10 122(2) . .
C10 C11 C12 122(3) . .
C7 C8 H8 120.6 . .
C9 C8 C7 119(3) . .
C9 C8 H8 120.6 . .
C11 C10 H10 121.2 . .
C11 C10 C9 118(3) . .
C9 C10 H10 121.2 . .
C8 C9 C10 122(3) . .
C8 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
O1 Mn2 O1 180.0 18_545 3_665
O1 Mn2 O1 81.7(3) 16_655 2_655
O1 Mn2 O1 98.3(3) 16_655 17
O1 Mn2 O1 98.3(3) 3_665 .
O1 Mn2 O1 180.0 17 2_655
O1 Mn2 O1 81.7(3) 17 3_665
O1 Mn2 O1 98.3(3) 2_655 .
O1 Mn2 O1 180.0 16_655 .
O1 Mn2 O1 81.7(3) 16_655 3_665
O1 Mn2 O1 81.7(3) 17 .
O1 Mn2 O1 98.3(3) 3_665 2_655
O1 Mn2 O1 81.7(3) 18_545 .
O1 Mn2 O1 98.3(3) 16_655 18_545
O1 Mn2 O1 81.7(3) 18_545 2_655
O1 Mn2 O1 98.3(3) 17 18_545
O2A Cr1 O2A 165.5(12) 17 .
O2A Cr1 O1 105.0(10) . .
O2A Cr1 O1 73.9(9) 17 .
O2A Cr1 N1 101.6(11) . .
O2A Cr1 N1 92.5(12) 17 .
N2A Cr1 O2A 92.0(16) 17 .
N2A Cr1 O1 161.8(9) 17 .
N2A Cr1 N1 103.3(16) 17 .
O1 Cr1 O1 82.8(4) . 18_545
N1 Cr1 O1 157.5(4) . 18_545
N1 Cr1 O1 80.2(5) . .
C12A O2A Cr1 127.4(16) . .
C11A N2A C7A 119(2) . .
N2A C7A H7A 119.5 . .
N2A C7A C8A 121(3) . .
C8A C7A H7A 119.5 . .
O2A C12A H12C 109.4 . .
O2A C12A H12D 109.4 . .
O2A C12A C11A 111.2(18) . .
H12C C12A H12D 108.0 . .
C11A C12A H12C 109.4 . .
C11A C12A H12D 109.4 . .
N2A C11A C12A 114.4(18) . .
N2A C11A C10A 121(2) . .
C10A C11A C12A 125(2) . .
C7A C8A H8A 120.9 . .
C9A C8A C7A 118(3) . .
C9A C8A H8A 120.9 . .
C11A C10A H10A 121.2 . .
C11A C10A C9A 118(3) . .
C9A C10A H10A 121.2 . .
C8A C9A C10A 122(3) . .
C8A C9A H9A 119.2 . .
C10A C9A H9A 119.2 . .
Mn1 O1 Mn1 98.7(3) . 17
Mn1 O1 Mn2 98.5(3) . .
Mn2 O1 Mn1 96.6(3) . 17
Cr1 O1 Mn2 98.5(3) . .
C6 O1 Mn1 118.4(8) . 17
C6 O1 Mn1 113.3(8) . .
C6 O1 Mn2 126.3(7) . .
C6 O1 Cr1 113.3(8) . .
C1 N1 Mn1 129.4(14) . .
C1 N1 Cr1 129.4(14) . .
C1 N1 C5 118.0(15) . .
C5 N1 Mn1 112.4(10) . .
C5 N1 Cr1 112.4(10) . .
N1 C1 H1 117.8 . .
N1 C1 C2 124(2) . .
C2 C1 H1 117.8 . .
C1 C2 H2 120.2 . .
C1 C2 C3 119.7(18) . .
C3 C2 H2 120.2 . .
C2 C3 H3 120.7 . .
C4 C3 C2 118.6(19) . .
C4 C3 H3 120.7 . .
C3 C4 H4 121.7 . .
C5 C4 C3 117(2) . .
C5 C4 H4 121.7 . .
N1 C5 C6 118.0(14) . .
C4 C5 N1 122.2(17) . .
C4 C5 C6 119.7(18) . .
O1 C6 C5 108.3(12) . .
O1 C6 H6A 110.0 . .
O1 C6 H6B 110.0 . .
C5 C6 H6A 110.0 . .
C5 C6 H6B 110.0 . .
H6A C6 H6B 108.4 . .
O3 Cl1 O3 108.5(9) 3_665 .
O3 Cl1 O3 108.5(10) 2_655 .
O3 Cl1 O3 108.5(9) 2_655 3_665
O4 Cl1 O3 110.4(9) . .
O4 Cl1 O3 110.4(9) . 3_665
O4 Cl1 O3 110.4(9) . 2_655
O5 Cl2 O5 119.0(3) 3_565 .
O5 Cl2 O5 119.0(3) 3_565 2_665
O5 Cl2 O5 119.0(3) . 2_665
O5 Cl2 O6 95.7(9) 3_565 .
O5 Cl2 O6 95.7(9) 2_665 .
O5 Cl2 O6 95.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.974(17) .
Mn1 O2 2.18(3) 17
Mn1 N2 2.26(3) 17
Mn1 O1 2.107(8) .
Mn1 O1 2.170(8) 18_545
Mn1 N1 2.063(13) .
O2 C12 1.43(2) .
N2 C7 1.36(2) .
N2 C11 1.28(3) .
C7 H7 0.9500 .
C7 C8 1.39(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C11 1.55(3) .
C11 C10 1.36(3) .
C8 H8 0.9500 .
C8 C9 1.24(4) .
C10 H10 0.9500 .
C10 C9 1.39(4) .
C9 H9 0.9500 .
Mn2 O1 2.163(8) 2_655
Mn2 O1 2.163(8) 18_545
Mn2 O1 2.163(8) .
Mn2 O1 2.163(8) 17
Mn2 O1 2.163(8) 16_655
Mn2 O1 2.163(8) 3_665
Cr1 O2A 1.79(3) 17
Cr1 O2A 1.99(2) .
Cr1 N2A 1.96(3) 17
Cr1 O1 2.170(8) 18_545
Cr1 O1 2.107(8) .
Cr1 N1 2.063(13) .
O2A C12A 1.45(2) .
N2A C7A 1.35(2) .
N2A C11A 1.29(3) .
C7A H7A 0.9500 .
C7A C8A 1.39(3) .
C12A H12C 0.9900 .
C12A H12D 0.9900 .
C12A C11A 1.55(3) .
C11A C10A 1.35(3) .
C8A H8A 0.9500 .
C8A C9A 1.24(4) .
C10A H10A 0.9500 .
C10A C9A 1.40(4) .
C9A H9A 0.9500 .
O1 C6 1.427(17) .
N1 C1 1.285(19) .
N1 C5 1.42(2) .
C1 H1 0.9500 .
C1 C2 1.36(2) .
C2 H2 0.9500 .
C2 C3 1.42(3) .
C3 H3 0.9500 .
C3 C4 1.41(3) .
C4 H4 0.9500 .
C4 C5 1.41(2) .
C5 C6 1.53(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
Cl1 O3 1.436(19) .
Cl1 O3 1.436(19) 3_665
Cl1 O3 1.436(18) 2_655
Cl1 O4 1.39(2) .
Cl2 O5 1.332(12) 3_565
Cl2 O5 1.332(12) 2_665
Cl2 O5 1.332(12) .
Cl2 O6 1.49(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
Mn1 O2 C12 C11 3(5) 18_545
Mn1 O2 C12 C11 169(4) .
Mn1 N2 C7 C8 177(4) 18_545
Mn1 N2 C11 C12 -6(6) 18_545
Mn1 N2 C11 C10 -180(5) 18_545
Mn1 O1 C6 C5 84.9(12) 17
Mn1 O1 C6 C5 -29.9(13) .
Mn1 N1 C1 C2 179.9(16) .
Mn1 N1 C5 C4 -179.0(13) .
Mn1 N1 C5 C6 0.4(16) .
O2 C12 C11 N2 2(7) .
O2 C12 C11 C10 175(5) .
N2 C7 C8 C9 4(7) .
N2 C11 C10 C9 1(8) .
C7 N2 C11 C12 179(5) .
C7 N2 C11 C10 5(8) .
C7 C8 C9 C10 3(7) .
C12 C11 C10 C9 -172(5) .
C11 N2 C7 C8 -8(7) .
C11 C10 C9 C8 -5(8) .
Mn2 O1 C6 C5 -151.1(8) .
Cr1 O2A C12A C11A -168(3) .
Cr1 O1 C6 C5 -29.9(13) .
Cr1 N1 C1 C2 179.9(16) .
Cr1 N1 C5 C4 -179.0(13) .
Cr1 N1 C5 C6 0.4(16) .
O2A C12A C11A N2A -4(5) .
O2A C12A C11A C10A -177(4) .
N2A C7A C8A C9A 0(7) .
N2A C11A C10A C9A 13(7) .
C7A N2A C11A C12A -179(4) .
C7A N2A C11A C10A -5(7) .
C7A C8A C9A C10A 8(9) .
C12A C11A C10A C9A -174(5) .
C11A N2A C7A C8A -2(7) .
C11A C10A C9A C8A -15(9) .
N1 C1 C2 C3 1(3) .
N1 C5 C6 O1 19.6(18) .
C1 N1 C5 C4 6(2) .
C1 N1 C5 C6 -174.5(14) .
C1 C2 C3 C4 4(4) .
C2 C3 C4 C5 -4(3) .
C3 C4 C5 N1 -1(3) .
C3 C4 C5 C6 179.6(16) .
C4 C5 C6 O1 -161.0(15) .
C5 N1 C1 C2 -6(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.333 0.667 0.167 487 160 ' '
2 0.000 0.000 0.500 485 160 ' '
3 -0.333 0.333 0.833 490 160 ' '
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
-0.0002 1.0002 1.0048 0.0037 -0.0469 0.1186
0.0002 -1.0002 -1.0048 -0.0037 0.0469 -0.1186
-5.0026 4.9947 4.0358 -0.0172 0.3649 0.5084
5.0026 -4.9947 -4.0358 0.0172 -0.3649 -0.5084
5.0016 0.0065 0.9882 0.0355 -0.5995 0.0844
-1.0002 -0.0014 0.0023 -0.0147 0.1193 -0.0141
0.0003 -0.0003 0.9996 -0.0379 -0.0030 0.0139
-0.0003 0.0003 -0.9996 0.0379 0.0030 -0.0139
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.712(4)
2 0.288(4)
