# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_rmbaclmnclaqcryst3
_database_code_depnum_ccdc_archive 'CCDC 2379524'
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2024-08-23
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
ohrstrom@chalmers.se
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H12 Cl6 Mn2 O2, 2(C8 H12 N)'
_chemical_formula_sum            'C20 H36 Cl6 Mn2 N2 O2'
_chemical_formula_weight         659.09
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C2  H2  N2  O2  Cl2  Mn2  '
_chemical_oxdiff_usercomment     'Lars test'
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'
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'

_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                   7.4509(8)
_cell_length_b                   25.260(3)
_cell_length_c                   7.6158(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.589(9)
_cell_angle_gamma                90
_cell_volume                     1432.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2375
_cell_measurement_temperature    107(4)
_cell_measurement_theta_max      70.5820
_cell_measurement_theta_min      3.5040
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.323
_exptl_absorpt_coefficient_mu    12.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.130a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             676
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 12 1 0.0245
-3 12 2 0.0255
2 -12 -2 0.0237
-2 0 4 0.0272
2 -2 -4 0.0099
-1 11 -3 0.0077
3 6 3 0.0274
5 -4 1 0.0324
-4 -2 -2 0.0302
-2 -9 -4 0.0222
0 -14 3 0.0169
-3 -4 4 0.0205

_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.038
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
3.2363 11.9239 0.6520 -0.2309 -0.9651 0.1238
-2.5128 12.2595 2.1138 -0.0340 -0.1332 0.9905
2.4661 -12.3635 -2.1149 0.0367 0.1443 -0.9889
-2.1416 0.2122 4.4923 -0.6515 0.3965 0.6468
2.4219 -2.1794 -4.2967 0.5685 -0.3455 -0.7466
-0.5364 11.4493 -3.4789 0.8255 -0.5054 0.2512
3.0793 6.4554 3.1906 -0.7533 -0.6452 0.1277
4.6108 -4.4607 0.5257 -0.5224 -0.4447 -0.7276
-4.2227 -1.7403 -2.2348 0.7281 0.6223 0.2874
-2.1218 -8.7882 -3.5048 0.7051 0.6047 -0.3703
-0.3178 -14.0435 2.5351 -0.6158 0.7182 -0.3240
-2.7435 -4.0163 3.9637 -0.5587 0.6548 0.5091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7438
_diffrn_reflns_point_group_measured_fraction_full 0.754
_diffrn_reflns_point_group_measured_fraction_max 0.711
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.317
_diffrn_reflns_theta_min         3.499
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      107(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  61.00   0.50    0.41    --   43.17 -65.00  37.00  182
  2  ω   -174.00 -95.00   0.50    1.63    -- -104.50 -65.00  37.00  158
  3  ω    -15.00  34.00   0.50    0.41    --  -43.17  38.00 -60.00   98
  4  ω    -53.00  31.00   0.50    0.41    --  -43.17  65.00 172.00  168
  5  ω    -15.00  34.00   0.50    0.41    --  -43.17  38.00-120.00   98
  6  ω      3.00  76.00   0.50    0.41    --   43.17 -99.00-120.00  146
  7  ω    -34.00  22.00   0.50    0.41    --   43.17 -38.00 -60.00  112
  8  ω   -174.00 -90.00   0.50    1.63    -- -104.50 -45.00 120.00  168
  9  ω    -72.00 -30.00   0.50    1.63    -- -104.50  77.00-150.00   84
 10  ω    -72.00 -30.00   0.50    1.63    -- -104.50  77.00-120.00   84
 11  ω    -72.00 -30.00   0.50    1.63    -- -104.50  77.00  90.00   84
 12  ω   -174.00-103.00   0.50    1.63    -- -104.50 -77.00 -30.00  142
 13  ω   -132.00 -89.00   0.50    1.63    -- -104.50 -15.00-180.00   86
 14  ω    -72.00 -30.00   0.50    1.63    -- -104.50  77.00 -90.00   84
 15  ω    -72.00 -30.00   0.50    1.63    -- -104.50  77.00 150.00   84
 16  ω   -132.00 -89.00   0.50    1.63    -- -104.50 -15.00-150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0802637000
_diffrn_orient_matrix_UB_12      0.0124737000
_diffrn_orient_matrix_UB_13      -0.1838694000
_diffrn_orient_matrix_UB_21      -0.1414330000
_diffrn_orient_matrix_UB_22      -0.0438030000
_diffrn_orient_matrix_UB_23      0.0229133000
_diffrn_orient_matrix_UB_31      -0.1277567000
_diffrn_orient_matrix_UB_32      0.0406161000
_diffrn_orient_matrix_UB_33      0.0811567000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.501
_reflns_Friedel_fraction_full    0.530
_reflns_Friedel_fraction_max     0.486
_reflns_number_gt                2690
_reflns_number_total             4166
_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 1.171.43.130a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.79a 64-bit (release 16-12-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 
;
 Flack x determined using 583 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      1.082
_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)+(0.1820P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H10 of O10, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H9 of O9, All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 O10(H10), C18(H18), C16(H16), C17(H17), C14(H14), C15(H15), C27(H27),
 C26(H26), C23(H23), C25(H25), C24(H24)
2.d Idealised Me refined as rotating group:
 N21(H21A,H21B,H21C), C30(H30A,H30B,H30C), N29(H29A,H29B,H29C), C12(H12A,H12B,
 H12C), C20(H20A,H20B,H20C), C2(H2A,H2B,H2C)
2.e Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_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 0.3477(3) 0.50578(12) 0.3387(3) 0.0341(6) Uani 1 1 d . . . . .
Mn2 Mn -0.1526(4) 0.50152(14) 0.3400(3) 0.0394(7) Uani 1 1 d . . . . .
Cl3 Cl 0.3828(5) 0.60261(18) 0.2824(5) 0.0359(9) Uani 1 1 d . . . . .
Cl4 Cl 0.1025(5) 0.51753(19) 0.5686(5) 0.0397(12) Uani 1 1 d . . . . .
Cl5 Cl -0.4063(5) 0.4861(2) 0.1142(5) 0.0380(10) Uani 1 1 d . . . . .
Cl6 Cl 0.0868(5) 0.5026(2) 0.1107(5) 0.0413(11) Uani 1 1 d . . . . .
Cl7 Cl 0.6000(5) 0.50618(19) 0.5702(5) 0.0395(10) Uani 1 1 d . . . . .
Cl8 Cl -0.1115(7) 0.4028(2) 0.4005(6) 0.0504(12) Uani 1 1 d . . . . .
O9 O -0.1956(18) 0.5877(6) 0.3106(16) 0.048(3) Uani 1 1 d . . . . .
H9 H -0.244405 0.602460 0.222613 0.073 Uiso 1 1 calc R U . . .
O10 O 0.3050(17) 0.4208(6) 0.3664(17) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.206452 0.406090 0.301193 0.059 Uiso 1 1 calc R U . . .
N21 N 0.360(2) 0.5704(7) -0.1342(18) 0.042(4) Uani 1 1 d . . . . .
H21A H 0.336924 0.579352 -0.021243 0.062 Uiso 1 1 calc R U . . .
H21B H 0.450683 0.546431 -0.135514 0.062 Uiso 1 1 calc R U . . .
H21C H 0.259257 0.556025 -0.185578 0.062 Uiso 1 1 calc R U . . .
C13 C 0.275(3) 0.6625(9) -0.219(2) 0.047(5) Uani 1 1 d . . . . .
C18 C 0.123(3) 0.6601(11) -0.114(2) 0.063(6) Uani 1 1 d . . . . .
H18 H 0.096755 0.629034 -0.049077 0.076 Uiso 1 1 calc R U . . .
C19 C 0.412(2) 0.6188(9) -0.233(2) 0.046(5) Uani 1 1 d . . . . .
H19 H 0.423483 0.609309 -0.360148 0.055 Uiso 1 1 calc R U . . .
C30 C 1.110(3) 0.3752(14) 0.881(4) 0.089(9) Uani 1 1 d . . . . .
H30A H 1.119069 0.362467 0.760386 0.133 Uiso 1 1 calc R U . . .
H30B H 1.156245 0.348061 0.962767 0.133 Uiso 1 1 calc R U . . .
H30C H 1.180429 0.407685 0.896440 0.133 Uiso 1 1 calc R U . . .
N29 N 0.855(2) 0.4325(8) 0.810(2) 0.058(5) Uani 1 1 d . . . . .
H29A H 0.939619 0.458582 0.813979 0.087 Uiso 1 1 calc R U . . .
H29B H 0.750900 0.445007 0.853389 0.087 Uiso 1 1 calc R U . . .
H29C H 0.836135 0.422023 0.696600 0.087 Uiso 1 1 calc R U . . .
C16 C 0.049(4) 0.7491(13) -0.202(3) 0.081(9) Uani 1 1 d . . . . .
H16 H -0.027437 0.779056 -0.192572 0.097 Uiso 1 1 calc R U . . .
C17 C 0.012(4) 0.7042(12) -0.106(3) 0.069(7) Uani 1 1 d . . . . .
H17 H -0.090613 0.703482 -0.034849 0.083 Uiso 1 1 calc R U . . .
C14 C 0.308(3) 0.7091(9) -0.318(3) 0.060(6) Uani 1 1 d . . . . .
H14 H 0.410664 0.710992 -0.388518 0.072 Uiso 1 1 calc R U . . .
C15 C 0.193(4) 0.7518(13) -0.311(3) 0.084(9) Uani 1 1 d . . . . .
H15 H 0.212354 0.782319 -0.380983 0.100 Uiso 1 1 calc R U . . .
C12 C 0.353(3) 0.3282(8) 0.444(3) 0.065(6) Uani 1 1 d . . . . .
H12A H 0.422847 0.312529 0.350584 0.097 Uiso 1 1 calc R U . . .
H12B H 0.224476 0.325814 0.412862 0.097 Uiso 1 1 calc R U . . .
H12C H 0.376826 0.308983 0.554255 0.097 Uiso 1 1 calc R U . . .
C20 C 0.593(3) 0.6344(10) -0.161(2) 0.056(6) Uani 1 1 d . . . . .
H20A H 0.586133 0.640419 -0.034287 0.084 Uiso 1 1 calc R U . . .
H20B H 0.632297 0.666960 -0.218422 0.084 Uiso 1 1 calc R U . . .
H20C H 0.679209 0.606003 -0.182890 0.084 Uiso 1 1 calc R U . . .
C27 C 0.632(3) 0.3398(11) 0.970(4) 0.074(7) Uani 1 1 d . . . . .
H27 H 0.596704 0.369327 1.038814 0.089 Uiso 1 1 calc R U . . .
C26 C 0.520(4) 0.2926(14) 0.950(3) 0.085(9) Uani 1 1 d . . . . .
H26 H 0.407616 0.291231 1.006525 0.102 Uiso 1 1 calc R U . . .
C23 C 0.839(4) 0.2992(10) 0.779(3) 0.067(7) Uani 1 1 d . . . . .
H23 H 0.946153 0.300859 0.714384 0.080 Uiso 1 1 calc R U . . .
C28 C 0.920(3) 0.3862(10) 0.918(2) 0.054(6) Uani 1 1 d . . . . .
H28 H 0.911629 0.395745 1.045369 0.064 Uiso 1 1 calc R U . . .
C25 C 0.574(4) 0.2496(11) 0.850(3) 0.071(8) Uani 1 1 d . . . . .
H25 H 0.504118 0.218220 0.844236 0.086 Uiso 1 1 calc R U . . .
C24 C 0.726(5) 0.2534(13) 0.764(3) 0.085(8) Uani 1 1 d . . . . .
H24 H 0.760322 0.225103 0.689763 0.102 Uiso 1 1 calc R U . . .
C22 C 0.797(4) 0.3386(10) 0.881(3) 0.066(7) Uani 1 1 d . . . . .
C11 C 0.405(3) 0.3862(13) 0.468(4) 0.086(9) Uani 1 1 d . . . . .
H11A H 0.392858 0.395839 0.593126 0.103 Uiso 1 1 calc R U . . .
H11B H 0.533293 0.390275 0.439373 0.103 Uiso 1 1 calc R U . . .
C1 C -0.114(3) 0.6272(11) 0.423(3) 0.066(7) Uani 1 1 d . . . . .
H1A H -0.137725 0.618132 0.546189 0.079 Uiso 1 1 calc R U . . .
H1B H 0.017747 0.626058 0.408261 0.079 Uiso 1 1 calc R U . . .
C2 C -0.175(3) 0.6802(10) 0.389(3) 0.063(6) Uani 1 1 d . . . . .
H2A H -0.147399 0.690226 0.268502 0.095 Uiso 1 1 calc R U . . .
H2B H -0.115383 0.704537 0.471664 0.095 Uiso 1 1 calc R U . . .
H2C H -0.305525 0.681891 0.403774 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl3 2.498(6) . ?
Mn1 Cl4 2.582(5) . ?
Mn1 Cl5 2.589(5) 1_655 ?
Mn1 Cl6 2.571(5) . ?
Mn1 Cl7 2.541(4) . ?
Mn1 O10 2.182(15) . ?
Mn2 Cl4 2.574(5) . ?
Mn2 Cl5 2.550(5) . ?
Mn2 Cl6 2.531(5) . ?
Mn2 Cl7 2.582(5) 1_455 ?
Mn2 Cl8 2.553(7) . ?
Mn2 O9 2.212(15) . ?
O9 C1 1.44(3) . ?
O10 C11 1.38(3) . ?
N21 C19 1.50(3) . ?
C13 C18 1.41(3) . ?
C13 C19 1.51(3) . ?
C13 C14 1.42(3) . ?
C18 C17 1.39(3) . ?
C19 C20 1.49(3) . ?
C30 C28 1.48(3) . ?
N29 C28 1.50(3) . ?
C16 C17 1.38(4) . ?
C16 C15 1.38(4) . ?
C14 C15 1.38(4) . ?
C12 C11 1.53(4) . ?
C27 C26 1.46(4) . ?
C27 C22 1.42(3) . ?
C26 C25 1.39(4) . ?
C23 C24 1.43(4) . ?
C23 C22 1.31(3) . ?
C28 C22 1.53(3) . ?
C25 C24 1.33(4) . ?
C1 C2 1.44(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
Cl3 Mn1 Cl4 94.79(17) . . ?
Cl3 Mn1 Cl5 89.71(17) . 1_655 ?
Cl3 Mn1 Cl6 89.77(17) . . ?
Cl3 Mn1 Cl7 92.07(17) . . ?
Cl4 Mn1 Cl5 175.5(2) . 1_655 ?
Cl6 Mn1 Cl4 85.74(14) . . ?
Cl6 Mn1 Cl5 94.81(15) . 1_655 ?
Cl7 Mn1 Cl4 93.02(15) . . ?
Cl7 Mn1 Cl5 86.29(14) . 1_655 ?
Cl7 Mn1 Cl6 177.9(2) . . ?
O10 Mn1 Cl3 175.1(4) . . ?
O10 Mn1 Cl4 86.5(4) . . ?
O10 Mn1 Cl5 89.0(4) . 1_655 ?
O10 Mn1 Cl6 85.7(3) . . ?
O10 Mn1 Cl7 92.5(4) . . ?
Cl4 Mn2 Cl7 93.52(15) . 1_455 ?
Cl5 Mn2 Cl4 179.7(2) . . ?
Cl5 Mn2 Cl7 86.28(14) . 1_455 ?
Cl5 Mn2 Cl8 93.2(2) . . ?
Cl6 Mn2 Cl4 86.77(14) . . ?
Cl6 Mn2 Cl5 93.42(15) . . ?
Cl6 Mn2 Cl7 176.7(2) . 1_455 ?
Cl6 Mn2 Cl8 92.94(19) . . ?
Cl8 Mn2 Cl4 87.07(17) . . ?
Cl8 Mn2 Cl7 90.36(18) . 1_455 ?
O9 Mn2 Cl4 90.9(3) . . ?
O9 Mn2 Cl5 88.8(3) . . ?
O9 Mn2 Cl6 91.3(4) . . ?
O9 Mn2 Cl7 85.4(4) . 1_455 ?
O9 Mn2 Cl8 175.2(4) . . ?
Mn2 Cl4 Mn1 92.67(15) . . ?
Mn2 Cl5 Mn1 92.89(15) . 1_455 ?
Mn2 Cl6 Mn1 93.93(16) . . ?
Mn1 Cl7 Mn2 93.27(15) . 1_655 ?
C1 O9 Mn2 124.4(13) . . ?
C11 O10 Mn1 127.0(15) . . ?
C18 C13 C19 125(2) . . ?
C18 C13 C14 119(2) . . ?
C14 C13 C19 116.3(18) . . ?
C17 C18 C13 119(2) . . ?
N21 C19 C13 112.0(15) . . ?
C20 C19 N21 105.9(16) . . ?
C20 C19 C13 112.7(18) . . ?
C15 C16 C17 122(3) . . ?
C16 C17 C18 121(3) . . ?
C15 C14 C13 121(2) . . ?
C16 C15 C14 119(3) . . ?
C22 C27 C26 116(2) . . ?
C25 C26 C27 121(3) . . ?
C22 C23 C24 121(3) . . ?
C30 C28 N29 110(2) . . ?
C30 C28 C22 113(2) . . ?
N29 C28 C22 109.0(17) . . ?
C24 C25 C26 119(3) . . ?
C25 C24 C23 122(3) . . ?
C27 C22 C28 115(2) . . ?
C23 C22 C27 122(3) . . ?
C23 C22 C28 124(2) . . ?
O10 C11 C12 114(2) . . ?
C2 C1 O9 114.4(18) . . ?

_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 2.502
_oxdiff_exptl_absorpt_empirical_full_min 0.465
_vrf_PLAT341_rmbaclmnclaqcryst3  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03722 Ang.  
RESPONSE: The crystal breaks down during measurment
;
_vrf_PLAT915_rmbaclmnclaqcryst3  
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         49 %     
RESPONSE: The absolute structure is known
;
####################################################################### 
# 
# 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_rmbamncl2-100
_database_code_depnum_ccdc_archive 'CCDC 2379426'
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2024-08-23
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
ohrstrom@chalmers.se
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 H8 Mn2 O4, 2(C8 H12 N)'
_chemical_formula_sum            'C16 H32 Cl6 Mn2 N2 O4'
_chemical_formula_weight         639.01
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32  H64  Cl12  Mn4  N4  O8  '
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'
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'

_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                   6.0139(3)
_cell_length_b                   36.0990(10)
_cell_length_c                   6.3526(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.613(4)
_cell_angle_gamma                90
_cell_volume                     1306.99(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11716
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      75.2840
_cell_measurement_theta_min      4.8840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.720
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.130a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 22 0 0.0380
0 -23 0 0.0284
3 16 -1 0.0397
-3 15 1 0.0451
3 10 1 0.0339
-2 8 4 0.0234
1 -8 -4 0.0332
-2 -11 -2 0.0289
0 1 -4 0.0226
0 -1 4 0.0131
3 -8 1 0.0325

_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.038
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
-1.3355 22.0026 0.3239 0.6420 -0.7491 -0.1633
0.0445 -23.3754 0.2186 -0.6400 0.7485 -0.1735
2.7768 16.3113 -1.3021 0.3607 -0.4256 0.8299
-2.9884 15.0981 1.0705 0.5039 -0.5854 -0.6351
2.9504 9.9995 0.9463 0.6021 0.1766 0.7786
-1.5383 8.1401 3.8441 0.8822 0.2636 -0.3902
1.4152 -8.4167 -3.8379 -0.8947 -0.2673 0.3578
-1.6007 -11.4454 -2.4688 -0.8659 -0.2562 -0.4295
0.1008 1.4792 -3.9305 -0.6827 -0.7216 0.1149
0.1031 -1.2584 3.8639 0.6861 0.7249 -0.0620
3.0689 -7.8049 1.0024 0.0980 0.7365 0.6693

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            24378
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.044
_diffrn_reflns_theta_min         2.448
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -17.00   0.50    0.36    --  -43.19 130.00  69.00  154
  2  ω     23.00  94.00   0.50    0.36    --   43.19-130.00  -3.00  142
  3  ω   -166.00 -88.00   0.50    1.46    -- -104.50-130.00  -3.00  156
  4  ω   -102.00 -30.00   0.50    1.46    -- -104.50 130.00  69.00  144
  5  ω     94.00 167.00   0.50    1.46    --  108.62 130.00  69.00  146
  6  ω     35.00 103.00   0.50    1.46    --  108.62-130.00  -3.00  136
  7  ω    -15.00  34.00   0.50    0.36    --  -43.19  38.00-120.00   98
  8  ω    -15.00  34.00   0.50    0.36    --  -43.19  38.00 -30.00   98
  9  ω    -15.00  34.00   0.50    0.36    --  -43.19  38.00-180.00   98
 10  ω    -34.00  22.00   0.50    0.36    --   43.19 -38.00  60.00  112
 11  ω    -34.00  22.00   0.50    0.36    --   43.19 -38.00   0.00  112
 12  ω   -174.00-103.00   0.50    1.46    -- -104.50 -77.00 -90.00  142
 13  ω    -72.00 -30.00   0.50    1.46    -- -104.50  77.00-120.00   84
 14  ω    -72.00 -30.00   0.50    1.46    -- -104.50  77.00-180.00   84
 15  ω    -72.00 -30.00   0.50    1.46    -- -104.50  77.00-150.00   84
 16  ω   -132.00 -89.00   0.50    1.46    -- -104.50 -15.00  90.00   86
 17  ω     34.00  92.00   0.50    1.46    --  108.62 -95.00   0.00  116
 18  ω     94.00 139.00   0.50    1.46    --  108.62  15.00-150.00   90
 19  ω     35.00 101.00   0.50    1.46    --  108.62-125.00 -60.00  132
 20  ω     34.00  92.00   0.50    1.46    --  108.62 -95.00-120.00  116
 21  ω    109.00 178.00   0.50    1.46    --  108.62  77.00  90.00  138
 22  ω     34.00  92.00   0.50    1.46    --  108.62 -95.00 150.00  116
 23  ω     35.00  79.00   0.50    1.46    --  108.62 -77.00  60.00   88
 24  ω     35.00  79.00   0.50    1.46    --  108.62 -77.00   0.00   88
 25  ω     94.00 139.00   0.50    1.46    --  108.62  15.00   0.00   90
 26  ω     94.00 139.00   0.50    1.46    --  108.62  15.00  60.00   90
 27  ω   -118.00 -29.00   0.50    0.36    --  -43.19 -47.00 109.53  178
 28  ω   -120.00 -29.00   0.50    0.36    --  -43.19 -38.00-180.00  182
 29  ω    -54.00 -28.00   0.50    0.36    --  -43.19 -57.00-138.24   52
 30  ω   -120.00 -29.00   0.50    0.36    --  -43.19 -38.00  30.00  182
 31  ω    -54.00 -28.00   0.50    0.36    --  -43.19 -57.00 -59.82   52
 32  ω   -174.00 -90.00   0.50    1.46    -- -104.50 -50.00 146.51  168
 33  ω   -132.00 -89.00   0.50    1.46    -- -104.50 -15.00  60.00   86
 34  ω   -174.00 -89.00   0.50    1.46    -- -104.50 -56.00 -22.35  170
 35  ω   -163.00 -90.00   0.50    1.46    -- -104.50 -30.00  30.00  146
 36  ω   -132.00 -89.00   0.50    1.46    -- -104.50 -15.00  30.00   86
 37  ω   -174.00 -90.00   0.50    1.46    -- -104.50 -45.00 150.00  168
 38  ω   -173.00 -91.00   0.50    1.46    -- -104.50 -42.00 -54.36  164
 39  ω   -174.00 -90.00   0.50    1.46    -- -104.50 -45.00-150.00  168
 40  ω   -174.00 -88.00   0.50    1.46    -- -104.50 -61.00  30.00  172
 41  ω   -174.00 -88.00   0.50    1.46    -- -104.50 -61.00-150.00  172
 42  ω     94.00 139.00   0.50    1.46    --  108.62  15.00-180.00   90
 43  ω     94.00 139.00   0.50    1.46    --  108.62  15.00 -60.00   90
 44  ω     95.00 178.00   0.50    1.46    --  108.62  45.00  90.00  166
 45  ω     94.00 139.00   0.50    1.46    --  108.62  15.00-120.00   90
 46  ω     95.00 170.00   0.50    1.46    --  108.62  30.00 -60.00  150
 47  ω   -120.00 -29.00   0.50    0.36    --  -43.19 -38.00 120.00  182
 48  ω    -54.00 -28.00   0.50    0.36    --  -43.19 -58.00 -98.32   52
 49  ω    -54.00 -28.00   0.50    0.36    --  -43.19 -56.00-119.28   52
 50  ω   -118.00 -30.00   0.50    0.36    --  -43.19 -49.00  89.68  176
 51  ω   -120.00 -29.00   0.50    0.36    --  -43.19 -38.00 -60.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0455031000
_diffrn_orient_matrix_UB_12      0.0292038000
_diffrn_orient_matrix_UB_13      0.1858593000
_diffrn_orient_matrix_UB_21      0.1060648000
_diffrn_orient_matrix_UB_22      -0.0301845000
_diffrn_orient_matrix_UB_23      0.1749433000
_diffrn_orient_matrix_UB_31      0.2442398000
_diffrn_orient_matrix_UB_32      0.0076991000
_diffrn_orient_matrix_UB_33      -0.0200621000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.901
_reflns_number_gt                4706
_reflns_number_total             5083
_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 1.171.43.130a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.57a 64-bit (release 20-05-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.010
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.267
_refine_ls_abs_structure_details 
;
 Flack x determined using 1960 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5083
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.1105
_refine_ls_restrained_S_all      1.082
_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)+(0.1821P)²+28.5880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3188
_refine_ls_wR_factor_ref         0.3219
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O009(H00Y,H), O00C(H1,HC)
2.b Ternary CH refined with riding coordinates:
 C00L(H00N), C00P(H00P)
2.c Secondary CH2 refined with riding coordinates:
 O00A(H00Z,HA), O00B(H00,HB)
2.d Aromatic/amide H refined with riding coordinates:
 C00H(H00M), C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00O), C00O(H00V),
 C00Q(H00W), C00S(H00S), C00T(H00T), C00U(H00X)
2.e Idealised Me refined as rotating group:
 N00D(H00A,H00B,H00C), N00E(H00G,H00H,H00L), C00N(H00Q,H00R,H00U), C00R(H00D,
 H00E,H00F)
;
_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
Mn01 Mn 0.7533(6) 0.54949(8) 0.7362(5) 0.0219(7) Uani 1 1 d . . . . .
Mn02 Mn 0.6382(6) 0.45239(8) 0.8610(5) 0.0224(7) Uani 1 1 d . . . . .
Cl03 Cl 0.9654(8) 0.52019(13) 0.4898(7) 0.0249(10) Uani 1 1 d . . . . .
Cl04 Cl 0.4345(8) 0.48080(13) 1.1150(7) 0.0235(10) Uani 1 1 d . . . . .
Cl05 Cl 0.4805(9) 0.58832(14) 0.4683(8) 0.0289(11) Uani 1 1 d . . . . .
Cl06 Cl 1.0737(9) 0.59553(13) 0.8756(8) 0.0261(10) Uani 1 1 d . . . . .
Cl07 Cl 0.3163(9) 0.40894(14) 0.7104(8) 0.0275(10) Uani 1 1 d . . . . .
Cl08 Cl 0.8961(9) 0.40790(14) 1.1074(9) 0.0299(11) Uani 1 1 d . . . . .
O009 O 0.575(2) 0.5596(4) 0.985(2) 0.024(3) Uani 1 1 d . . . . .
H00Y H 0.556313 0.538592 1.047722 0.036 Uiso 1 1 d R U . . .
H H 0.430245 0.567271 0.918757 0.036 Uiso 1 1 d R U . . .
O00A O 0.490(2) 0.4997(4) 0.616(2) 0.021(3) Uani 1 1 d . . . . .
H00Z H 0.331131 0.506775 0.617871 0.032 Uiso 1 1 calc R U . . .
HA H 0.479051 0.492258 0.463194 0.032 Uiso 1 1 calc R U . . .
O00B O 0.908(3) 0.5017(4) 0.987(2) 0.027(3) Uani 1 1 d . . . . .
H00 H 0.917917 0.509084 1.140154 0.041 Uiso 1 1 calc R U . . .
HB H 1.065905 0.494546 0.985141 0.041 Uiso 1 1 calc R U . . .
O00C O 0.815(3) 0.4407(4) 0.614(2) 0.026(3) Uani 1 1 d . . . . .
H1 H 0.844873 0.461467 0.558347 0.039 Uiso 1 1 d R U . . .
HC H 0.719170 0.429067 0.501284 0.039 Uiso 1 1 d R U . . .
N00D N 0.446(3) 0.3905(5) 0.267(3) 0.025(4) Uani 1 1 d . . . . .
H00A H 0.533006 0.393323 0.173839 0.030 Uiso 1 1 calc R U . . .
H00B H 0.498497 0.406587 0.382685 0.030 Uiso 1 1 calc R U . . .
H00C H 0.292872 0.395344 0.191691 0.030 Uiso 1 1 calc R U . . .
N00E N -0.071(3) 0.6100(5) 0.330(3) 0.026(4) Uani 1 1 d . . . . .
H00G H -0.002558 0.606114 0.223802 0.031 Uiso 1 1 calc R U . . .
H00H H -0.193366 0.594010 0.309970 0.031 Uiso 1 1 calc R U . . .
H00L H 0.035557 0.606287 0.466728 0.031 Uiso 1 1 calc R U . . .
C00F C 0.041(4) 0.6768(6) 0.406(4) 0.031(5) Uani 1 1 d . . . . .
C00G C 0.378(4) 0.3247(6) 0.163(4) 0.027(5) Uani 1 1 d . . . . .
C00H C 0.376(4) 0.7095(6) 0.386(4) 0.034(5) Uani 1 1 d . . . . .
H00M H 0.485594 0.714716 0.311044 0.040 Uiso 1 1 calc R U . . .
C00I C 0.404(4) 0.2941(6) -0.167(4) 0.033(5) Uani 1 1 d . . . . .
H00I H 0.481744 0.291374 -0.274810 0.040 Uiso 1 1 calc R U . . .
C00J C 0.171(4) 0.3048(7) 0.138(4) 0.034(5) Uani 1 1 d . . . . .
H00J H 0.088602 0.308709 0.240756 0.040 Uiso 1 1 calc R U . . .
C00K C 0.490(4) 0.3188(6) 0.005(4) 0.031(5) Uani 1 1 d . . . . .
H00K H 0.630393 0.332027 0.017098 0.037 Uiso 1 1 calc R U . . .
C00L C -0.161(4) 0.6494(6) 0.314(4) 0.028(4) Uani 1 1 d . . . . .
H00N H -0.264556 0.651157 0.409765 0.034 Uiso 1 1 calc R U . . .
C00M C 0.195(4) 0.6837(7) 0.292(4) 0.035(5) Uani 1 1 d . . . . .
H00O H 0.181001 0.671624 0.155358 0.042 Uiso 1 1 calc R U . . .
C00N C -0.318(5) 0.6569(6) 0.071(4) 0.035(5) Uani 1 1 d . . . . .
H00Q H -0.224071 0.653923 -0.029317 0.052 Uiso 1 1 calc R U . . .
H00R H -0.379098 0.682272 0.058622 0.052 Uiso 1 1 calc R U . . .
H00U H -0.448898 0.639358 0.028951 0.052 Uiso 1 1 calc R U . . .
C00O C 0.237(5) 0.7196(7) 0.693(5) 0.045(6) Uani 1 1 d . . . . .
H00V H 0.248784 0.731921 0.828050 0.054 Uiso 1 1 calc R U . . .
C00P C 0.471(4) 0.3508(5) 0.355(3) 0.025(4) Uani 1 1 d . . . . .
H00P H 0.371556 0.348225 0.454046 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.399(4) 0.7273(6) 0.584(5) 0.043(7) Uani 1 1 d . . . . .
H00W H 0.522690 0.744449 0.644985 0.051 Uiso 1 1 calc R U . . .
C00R C 0.722(4) 0.3435(7) 0.491(4) 0.031(5) Uani 1 1 d . . . . .
H00D H 0.822791 0.346142 0.397498 0.047 Uiso 1 1 calc R U . . .
H00E H 0.736523 0.318282 0.551456 0.047 Uiso 1 1 calc R U . . .
H00F H 0.771180 0.361308 0.614049 0.047 Uiso 1 1 calc R U . . .
C00S C 0.204(4) 0.2733(7) -0.186(4) 0.037(6) Uani 1 1 d . . . . .
H00S H 0.151038 0.255242 -0.300048 0.045 Uiso 1 1 calc R U . . .
C00T C 0.083(4) 0.2796(7) -0.033(5) 0.040(6) Uani 1 1 d . . . . .
H00T H -0.058824 0.266623 -0.046388 0.048 Uiso 1 1 calc R U . . .
C00U C 0.060(4) 0.6942(6) 0.607(4) 0.034(5) Uani 1 1 d . . . . .
H00X H -0.048276 0.688679 0.684119 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn01 Cl03 2.544(6) . ?
Mn01 Cl05 2.402(6) . ?
Mn01 Cl06 2.484(6) . ?
Mn01 O009 2.207(14) . ?
Mn01 O00A 2.356(15) . ?
Mn01 O00B 2.333(14) . ?
Mn02 Cl04 2.533(5) . ?
Mn02 Cl07 2.437(6) . ?
Mn02 Cl08 2.426(6) . ?
Mn02 O00A 2.292(13) . ?
Mn02 O00B 2.367(16) . ?
Mn02 O00C 2.200(15) . ?
O009 H00Y 0.8795 . ?
O009 H 0.8795 . ?
O00A H00Z 0.9900 . ?
O00A HA 0.9900 . ?
O00B H00 0.9900 . ?
O00B HB 0.9900 . ?
O00C H1 0.8708 . ?
O00C HC 0.8714 . ?
N00D H00A 0.9100 . ?
N00D H00B 0.9100 . ?
N00D H00C 0.9100 . ?
N00D C00P 1.53(3) . ?
N00E H00G 0.9100 . ?
N00E H00H 0.9100 . ?
N00E H00L 0.9100 . ?
N00E C00L 1.51(3) . ?
C00F C00L 1.53(3) . ?
C00F C00M 1.37(4) . ?
C00F C00U 1.40(3) . ?
C00G C00J 1.40(3) . ?
C00G C00K 1.39(3) . ?
C00G C00P 1.50(3) . ?
C00H H00M 0.9500 . ?
C00H C00M 1.41(3) . ?
C00H C00Q 1.38(4) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.38(3) . ?
C00I C00S 1.39(4) . ?
C00J H00J 0.9500 . ?
C00J C00T 1.38(3) . ?
C00K H00K 0.9500 . ?
C00L H00N 1.0000 . ?
C00L C00N 1.56(3) . ?
C00M H00O 0.9500 . ?
C00N H00Q 0.9800 . ?
C00N H00R 0.9800 . ?
C00N H00U 0.9800 . ?
C00O H00V 0.9500 . ?
C00O C00Q 1.39(4) . ?
C00O C00U 1.38(4) . ?
C00P H00P 1.0000 . ?
C00P C00R 1.51(3) . ?
C00Q H00W 0.9500 . ?
C00R H00D 0.9800 . ?
C00R H00E 0.9800 . ?
C00R H00F 0.9800 . ?
C00S H00S 0.9500 . ?
C00S C00T 1.41(4) . ?
C00T H00T 0.9500 . ?
C00U H00X 0.9500 . ?

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
Cl05 Mn01 Cl03 99.77(19) . . ?
Cl05 Mn01 Cl06 98.0(2) . . ?
Cl06 Mn01 Cl03 90.77(19) . . ?
O009 Mn01 Cl03 164.6(4) . . ?
O009 Mn01 Cl05 91.8(4) . . ?
O009 Mn01 Cl06 97.7(4) . . ?
O009 Mn01 O00A 85.8(5) . . ?
O009 Mn01 O00B 79.1(5) . . ?
O00A Mn01 Cl03 84.3(4) . . ?
O00A Mn01 Cl05 88.8(4) . . ?
O00A Mn01 Cl06 172.3(4) . . ?
O00B Mn01 Cl03 86.8(4) . . ?
O00B Mn01 Cl05 161.6(5) . . ?
O00B Mn01 Cl06 99.1(4) . . ?
O00B Mn01 O00A 74.8(5) . . ?
Cl07 Mn02 Cl04 91.47(19) . . ?
Cl08 Mn02 Cl04 101.35(19) . . ?
Cl08 Mn02 Cl07 95.2(2) . . ?
O00A Mn02 Cl04 88.1(4) . . ?
O00A Mn02 Cl07 97.2(4) . . ?
O00A Mn02 Cl08 164.2(4) . . ?
O00A Mn02 O00B 75.3(5) . . ?
O00B Mn02 Cl04 84.1(4) . . ?
O00B Mn02 Cl07 171.3(4) . . ?
O00B Mn02 Cl08 92.9(4) . . ?
O00C Mn02 Cl04 167.0(4) . . ?
O00C Mn02 Cl07 95.8(4) . . ?
O00C Mn02 Cl08 88.7(4) . . ?
O00C Mn02 O00A 80.3(5) . . ?
O00C Mn02 O00B 87.2(6) . . ?
Mn01 O009 H00Y 110.0 . . ?
Mn01 O009 H 110.0 . . ?
H00Y O009 H 104.0 . . ?
Mn01 O00A H00Z 110.6 . . ?
Mn01 O00A HA 110.6 . . ?
Mn02 O00A Mn01 105.8(6) . . ?
Mn02 O00A H00Z 110.6 . . ?
Mn02 O00A HA 110.6 . . ?
H00Z O00A HA 108.7 . . ?
Mn01 O00B Mn02 104.1(6) . . ?
Mn01 O00B H00 110.9 . . ?
Mn01 O00B HB 110.9 . . ?
Mn02 O00B H00 110.9 . . ?
Mn02 O00B HB 110.9 . . ?
H00 O00B HB 108.9 . . ?
Mn02 O00C H1 109.5 . . ?
Mn02 O00C HC 109.5 . . ?
H1 O00C HC 104.4 . . ?
H00A N00D H00B 109.5 . . ?
H00A N00D H00C 109.5 . . ?
H00B N00D H00C 109.5 . . ?
C00P N00D H00A 109.5 . . ?
C00P N00D H00B 109.5 . . ?
C00P N00D H00C 109.5 . . ?
H00G N00E H00H 109.5 . . ?
H00G N00E H00L 109.5 . . ?
H00H N00E H00L 109.5 . . ?
C00L N00E H00G 109.5 . . ?
C00L N00E H00H 109.5 . . ?
C00L N00E H00L 109.5 . . ?
C00M C00F C00L 120(2) . . ?
C00M C00F C00U 122(2) . . ?
C00U C00F C00L 118(2) . . ?
C00J C00G C00P 120(2) . . ?
C00K C00G C00J 117(2) . . ?
C00K C00G C00P 123(2) . . ?
C00M C00H H00M 118.8 . . ?
C00Q C00H H00M 118.8 . . ?
C00Q C00H C00M 122(2) . . ?
C00K C00I H00I 119.4 . . ?
C00K C00I C00S 121(2) . . ?
C00S C00I H00I 119.4 . . ?
C00G C00J H00J 118.9 . . ?
C00T C00J C00G 122(2) . . ?
C00T C00J H00J 118.9 . . ?
C00G C00K H00K 119.2 . . ?
C00I C00K C00G 122(2) . . ?
C00I C00K H00K 119.2 . . ?
N00E C00L C00F 111.0(18) . . ?
N00E C00L H00N 107.3 . . ?
N00E C00L C00N 108.8(17) . . ?
C00F C00L H00N 107.3 . . ?
C00F C00L C00N 114.9(18) . . ?
C00N C00L H00N 107.3 . . ?
C00F C00M C00H 117(2) . . ?
C00F C00M H00O 121.5 . . ?
C00H C00M H00O 121.5 . . ?
C00L C00N H00Q 109.5 . . ?
C00L C00N H00R 109.5 . . ?
C00L C00N H00U 109.5 . . ?
H00Q C00N H00R 109.5 . . ?
H00Q C00N H00U 109.5 . . ?
H00R C00N H00U 109.5 . . ?
C00Q C00O H00V 119.5 . . ?
C00U C00O H00V 119.5 . . ?
C00U C00O C00Q 121(3) . . ?
N00D C00P H00P 108.2 . . ?
C00G C00P N00D 108.9(16) . . ?
C00G C00P H00P 108.2 . . ?
C00G C00P C00R 113.7(17) . . ?
C00R C00P N00D 109.6(18) . . ?
C00R C00P H00P 108.2 . . ?
C00H C00Q C00O 118(2) . . ?
C00H C00Q H00W 120.8 . . ?
C00O C00Q H00W 120.8 . . ?
C00P C00R H00D 109.5 . . ?
C00P C00R H00E 109.5 . . ?
C00P C00R H00F 109.5 . . ?
H00D C00R H00E 109.5 . . ?
H00D C00R H00F 109.5 . . ?
H00E C00R H00F 109.5 . . ?
C00I C00S H00S 120.8 . . ?
C00I C00S C00T 118(2) . . ?
C00T C00S H00S 120.8 . . ?
C00J C00T C00S 119(2) . . ?
C00J C00T H00T 120.3 . . ?
C00S C00T H00T 120.3 . . ?
C00F C00U H00X 120.4 . . ?
C00O C00U C00F 119(2) . . ?
C00O C00U H00X 120.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.969
_oxdiff_exptl_absorpt_empirical_full_min 0.518
_vrf_PLAT035_rmbamncl2-100       
;
PROBLEM: _chemical_absolute_configuration Info  Not Given     Please Do !  
RESPONSE: ...
;
_vrf_PLAT097_rmbamncl2-100       
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.01 eA-3  
RESPONSE: We believe there is some disorder in the coordination sphere around Mn but we have been unable to model this. 
The crystal quality is low.
;
_vrf_PLAT341_rmbamncl2-100       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.035 Ang.  
RESPONSE: The crystal quality is low but the structure is a significant improvement on the previous structure
determination NIHXIP
;
_vrf_PLAT417_rmbamncl2-100       
;
PROBLEM: Short Inter D-H..H-D       Hc       ..H00B     .       1.53 Ang.  
RESPONSE: Hydrogen bonding might be frustrated in this system.
;
_vrf_PLAT971_rmbamncl2-100       
;
PROBLEM: Check Calcd Resid. Dens.  1.81Ang From Cl04            3.12 eA-3  
RESPONSE: We believe there is some disorder in the coordination sphere around Mn but we have been unable to model this. 
The crystal quality is low.
;
_vrf_PLAT987_rmbamncl2-100       
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: The absolute structure is known.
;
