#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:38:48 +0300 (Sun, 05 May 2024) $
#$Revision: 291609 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715656.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_7715656
loop_
_publ_author_name
'Kyoya, Yuri'
'Takahashi, Kiyonori'
'Kosaka, Wataru'
'Huang, Rui-Kang'
'Xue, Chen'
'Wu, Jia-Bing'
'Miyasaka, Hitoshi'
'Nakamura, Takayoshi'
_publ_section_title
;
 Unlocking single molecule magnetism: a supramolecular strategy for
 isolating neutral MnIII salen-type dimer in crystalline
 environments.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7517
_journal_page_last               7521
_journal_paper_doi               10.1039/d4dt00323c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H32 O8, 2(C18 H18 Cl Mn N2 O4)'
_chemical_formula_sum            'C60 H68 Cl2 Mn2 N4 O16'
_chemical_formula_weight         1281.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-30 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.277(4)
_cell_angle_beta                 102.249(5)
_cell_angle_gamma                98.094(5)
_cell_formula_units_Z            1
_cell_length_a                   10.4886(7)
_cell_length_b                   11.1906(6)
_cell_length_c                   12.9544(7)
_cell_measurement_reflns_used    5135
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      71.4050
_cell_measurement_theta_min      4.3250
_cell_volume                     1470.14(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -51.00   0.50    9.34    --    0.00  37.00 -60.00   60
  2  ω      6.00  61.00   0.50    9.34    --    0.00  37.00 -60.00  110
  3  ω    -62.00  89.00   0.50    9.34    --    0.00   0.00-180.00  302
  4  ω     32.00  89.00   0.50   37.35    --    5.00  28.00  30.00  114
  5  ω    -54.00 -23.00   0.50   37.35    --  -94.70  55.00   0.54   62
  6  ω   -169.00-143.00   0.50   37.35    --  -94.70  55.00-165.32   52
  7  ω    -45.00  -9.00   0.50   37.35    --  -94.70  55.00 -95.69   72
  8  ω    -73.00  -8.00   0.50   37.35    --  -94.70  55.00 -50.26  130
  9  ω    -94.00 -67.00   0.50   37.35    --  -94.70  55.00   0.54   54
 10  ω   -164.00-138.00   0.50   37.35    --  -94.70  55.00 172.35   52
 11  ω   -170.00-144.00   0.50   37.35    --  -94.70  53.00 100.98   52
 12  ω   -131.00  -5.00   0.50   37.35    --  -94.70  53.00 100.98  252
 13  ω   -170.00 -83.00   0.50   37.35    --  -94.70  55.00 -50.26  174
 14  ω    -68.00 -18.00   0.50   37.35    --  -94.70  55.00  49.58  100
 15  ω   -183.00 -75.00   0.50   37.35    --  -94.70  55.00  49.58  216
 16  ω   -138.00  -8.00   0.50   37.35    --  -94.70  55.00-165.32  260
 17  ω   -182.00  -5.00   0.50   37.35    --  -94.70  55.00 124.92  354
 18  ω   -136.00-111.00   0.50   37.35    --  -94.70  37.00-150.00   50
 19  ω    -88.00 -14.00   0.50   37.35    --  -94.70  37.00-150.00  148
 20  ω   -182.00-108.00   0.50   37.35    --  -94.70  46.00 -60.00  148
 21  ω   -162.00-123.00   0.50   37.35    --  -94.70  55.00   0.54   78
 22  ω    -96.00 -53.00   0.50   37.35    --  -94.70  55.00 -95.69   86
 23  ω    -60.00 -35.00   0.50   37.35    --  -94.70  55.00 172.35   50
 24  ω   -183.00-134.00   0.50   37.35    --  -94.70  55.00 -95.69   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0122782000
_diffrn_orient_matrix_UB_12      -0.1381720000
_diffrn_orient_matrix_UB_13      0.0090715000
_diffrn_orient_matrix_UB_21      -0.1144928000
_diffrn_orient_matrix_UB_22      0.0020891000
_diffrn_orient_matrix_UB_23      0.0570568000
_diffrn_orient_matrix_UB_31      -0.0990817000
_diffrn_orient_matrix_UB_32      -0.0162513000
_diffrn_orient_matrix_UB_33      -0.1071930000
_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  0.0558
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15676
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.205
_diffrn_reflns_theta_min         3.494
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1526P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3901
_reflns_number_total             5577
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00323c1.cif
_cod_data_source_block           exp_741_auto
_cod_depositor_comments          'Adding full bibliography for 7715656.cif.'
_cod_database_code               7715656
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         MnNOFeHClC
_chemical_oxdiff_usercomment     293k
_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.
;
_reflns_odcompleteness_completeness 98.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C26(H26A,H26B), C10(H10A,H10B), C28(H28A,H28B), C27(H27A,H27B),
 C25(H25A,H25B), C29(H29A,H29B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C16(H16), C7(H7), C14(H14), C15(H15), C22(H22), C6(H6),
 C5(H5), C21(H21), C20(H20), C19(H19)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C)
;
_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 1.628
_oxdiff_exptl_absorpt_empirical_full_min 0.424
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.85644(5) 0.34742(6) 0.44347(5) 0.0595(2) Uani 1 1 d . . . . .
Cl1 Cl 0.69937(10) 0.18332(10) 0.35409(10) 0.0772(3) Uani 1 1 d . . . . .
O7 O 0.5070(3) 0.2429(3) 0.7165(2) 0.0716(7) Uani 1 1 d . . . . .
O5 O 0.5809(3) 0.4523(3) 0.8097(2) 0.0726(8) Uani 1 1 d . . . . .
O2 O 0.9896(3) 0.2614(3) 0.5132(2) 0.0680(7) Uani 1 1 d . . . . .
O1 O 0.9539(3) 0.4070(3) 0.3413(3) 0.0729(8) Uani 1 1 d . . . . .
O8 O 0.3441(3) 0.2219(3) 0.5116(2) 0.0778(8) Uani 1 1 d . . . . .
O6 O 0.6428(4) 0.6758(3) 0.7036(3) 0.0828(9) Uani 1 1 d . . . . .
O4 O 0.9652(3) -0.0580(3) 0.8352(3) 0.0858(9) Uani 1 1 d . . . . .
N1 N 0.7427(3) 0.4772(3) 0.4091(3) 0.0605(8) Uani 1 1 d . . . . .
N2 N 0.7912(3) 0.3532(3) 0.5779(3) 0.0586(7) Uani 1 1 d . . . . .
O3 O 0.8767(4) 0.7423(3) 0.0308(3) 0.0930(10) Uani 1 1 d . . . . .
C24 C 0.5954(4) 0.3565(4) 0.8743(3) 0.0634(9) Uani 1 1 d . . . . .
C12 C 0.8948(3) 0.1881(3) 0.6603(3) 0.0551(8) Uani 1 1 d . . . . .
C2 C 0.7450(4) 0.5558(4) 0.3365(3) 0.0608(9) Uani 1 1 d . . . . .
H2 H 0.688131 0.613090 0.332143 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5506(4) 0.2431(4) 0.8239(3) 0.0660(10) Uani 1 1 d . . . . .
C11 C 0.8119(4) 0.2800(4) 0.6541(3) 0.0597(9) Uani 1 1 d . . . . .
H11 H 0.769460 0.287555 0.709501 0.072 Uiso 1 1 calc R U . . .
C4 C 0.9270(4) 0.4865(4) 0.2676(3) 0.0607(9) Uani 1 1 d . . . . .
C3 C 0.8288(4) 0.5607(4) 0.2626(3) 0.0597(9) Uani 1 1 d . . . . .
C16 C 0.8947(4) 0.1061(4) 0.7424(3) 0.0604(9) Uani 1 1 d . . . . .
H16 H 0.838946 0.111557 0.788812 0.073 Uiso 1 1 calc R U . . .
C7 C 0.8096(4) 0.6477(4) 0.1833(3) 0.0662(10) Uani 1 1 d . . . . .
H7 H 0.744530 0.696726 0.181198 0.079 Uiso 1 1 calc R U . . .
C13 C 0.9805(3) 0.1821(4) 0.5915(3) 0.0618(9) Uani 1 1 d . . . . .
C14 C 1.0624(4) 0.0944(4) 0.6070(4) 0.0698(11) Uani 1 1 d . . . . .
H14 H 1.120814 0.090171 0.562582 0.084 Uiso 1 1 calc R U . . .
C17 C 0.9751(4) 0.0187(4) 0.7552(4) 0.0651(10) Uani 1 1 d . . . . .
C8 C 0.8864(5) 0.6591(4) 0.1108(3) 0.0719(11) Uani 1 1 d . . . . .
C1 C 0.6468(4) 0.4771(4) 0.4771(4) 0.0706(11) Uani 1 1 d . . . . .
H1A H 0.571366 0.415640 0.451861 0.085 Uiso 1 1 calc R U . . .
H1B H 0.616153 0.554979 0.476357 0.085 Uiso 1 1 calc R U . . .
C26 C 0.6168(5) 0.5698(4) 0.8601(3) 0.0716(11) Uani 1 1 d . . . . .
H26A H 0.711901 0.587220 0.883663 0.086 Uiso 1 1 calc R U . . .
H26B H 0.577837 0.572802 0.921438 0.086 Uiso 1 1 calc R U . . .
C10 C 0.7141(5) 0.4517(4) 0.5857(4) 0.0746(12) Uani 1 1 d . . . . .
H10A H 0.771740 0.523243 0.618685 0.090 Uiso 1 1 calc R U . . .
H10B H 0.649598 0.427947 0.628248 0.090 Uiso 1 1 calc R U . . .
C15 C 1.0603(4) 0.0137(4) 0.6855(4) 0.0754(12) Uani 1 1 d . . . . .
H15 H 1.115681 -0.045085 0.692890 0.090 Uiso 1 1 calc R U . . .
C22 C 0.6488(4) 0.3649(5) 0.9821(4) 0.0745(11) Uani 1 1 d . . . . .
H22 H 0.682127 0.440098 1.015200 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5692(5) 0.6611(4) 0.7840(4) 0.0740(11) Uani 1 1 d . . . . .
H28A H 0.476890 0.635882 0.752010 0.089 Uiso 1 1 calc R U . . .
H28B H 0.576778 0.737857 0.821473 0.089 Uiso 1 1 calc R U . . .
C6 C 0.9832(5) 0.5870(4) 0.1138(4) 0.0760(12) Uani 1 1 d . . . . .
H6 H 1.035862 0.596424 0.064181 0.091 Uiso 1 1 calc R U . . .
C5 C 1.0033(5) 0.5009(4) 0.1896(4) 0.0734(11) Uani 1 1 d . . . . .
H5 H 1.067896 0.451882 0.189187 0.088 Uiso 1 1 calc R U . . .
C27 C 0.4383(5) 0.1440(4) 0.5473(4) 0.0845(13) Uani 1 1 d . . . . .
H27A H 0.522036 0.177288 0.531046 0.101 Uiso 1 1 calc R U . . .
H27B H 0.409558 0.065906 0.510680 0.101 Uiso 1 1 calc R U . . .
C25 C 0.4557(5) 0.1288(4) 0.6629(4) 0.0799(12) Uani 1 1 d . . . . .
H25A H 0.371673 0.098069 0.679852 0.096 Uiso 1 1 calc R U . . .
H25B H 0.516093 0.071143 0.685522 0.096 Uiso 1 1 calc R U . . .
C29 C 0.2619(5) 0.1897(5) 0.4107(4) 0.0834(13) Uani 1 1 d . . . . .
H29A H 0.192513 0.240068 0.398392 0.100 Uiso 1 1 calc R U . . .
H29B H 0.220424 0.106679 0.411546 0.100 Uiso 1 1 calc R U . . .
C21 C 0.5555(5) 0.1405(5) 0.8839(5) 0.0853(13) Uani 1 1 d . . . . .
H21 H 0.524223 0.064678 0.851365 0.102 Uiso 1 1 calc R U . . .
C30 C 0.6700(5) 0.7988(4) 0.6796(4) 0.0790(12) Uani 1 1 d . . . . .
H30A H 0.725511 0.843549 0.741091 0.095 Uiso 1 1 calc R U . . .
H30B H 0.588309 0.832716 0.661541 0.095 Uiso 1 1 calc R U . . .
C20 C 0.6526(5) 0.2616(6) 1.0409(4) 0.0878(14) Uani 1 1 d . . . . .
H20 H 0.686332 0.267837 1.113452 0.105 Uiso 1 1 calc R U . . .
C19 C 0.6069(6) 0.1508(6) 0.9922(5) 0.0952(16) Uani 1 1 d . . . . .
H19 H 0.610076 0.081711 1.031703 0.114 Uiso 1 1 calc R U . . .
C9 C 0.7889(7) 0.8276(5) 0.0314(4) 0.1011(17) Uani 1 1 d . . . . .
H9A H 0.794104 0.881880 -0.025215 0.152 Uiso 1 1 calc R U . . .
H9B H 0.812617 0.872652 0.097645 0.152 Uiso 1 1 calc R U . . .
H9C H 0.700413 0.786171 0.022267 0.152 Uiso 1 1 calc R U . . .
C18 C 1.0463(7) -0.1528(6) 0.8472(6) 0.118(2) Uani 1 1 d . . . . .
H18A H 1.018828 -0.207618 0.786753 0.177 Uiso 1 1 calc R U . . .
H18B H 1.037427 -0.195727 0.909857 0.177 Uiso 1 1 calc R U . . .
H18C H 1.136825 -0.118386 0.852951 0.177 Uiso 1 1 calc R U . . .
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'
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
O2 Mn1 Cl1 99.94(10) . . ?
O2 Mn1 O1 93.44(12) . . ?
O2 Mn1 N1 161.07(14) . . ?
O2 Mn1 N2 88.91(12) . . ?
O1 Mn1 Cl1 104.93(11) . . ?
O1 Mn1 N1 89.81(13) . . ?
O1 Mn1 N2 155.62(14) . . ?
N1 Mn1 Cl1 97.22(10) . . ?
N1 Mn1 N2 80.66(13) . . ?
N2 Mn1 Cl1 98.54(10) . . ?
C23 O7 C25 117.3(3) . . ?
C24 O5 C26 116.3(3) . . ?
C13 O2 Mn1 126.5(2) . . ?
C4 O1 Mn1 129.5(2) . . ?
C27 O8 C29 114.8(4) . . ?
C30 O6 C28 111.5(3) . . ?
C17 O4 C18 117.1(4) . . ?
C2 N1 Mn1 127.7(3) . . ?
C2 N1 C1 119.6(3) . . ?
C1 N1 Mn1 112.7(3) . . ?
C11 N2 Mn1 125.7(3) . . ?
C11 N2 C10 119.9(3) . . ?
C10 N2 Mn1 114.4(3) . . ?
C8 O3 C9 117.4(4) . . ?
O5 C24 C23 114.9(4) . . ?
O5 C24 C22 125.3(4) . . ?
C22 C24 C23 119.8(4) . . ?
C16 C12 C11 118.1(3) . . ?
C13 C12 C11 122.0(4) . . ?
C13 C12 C16 119.8(4) . . ?
N1 C2 H2 117.7 . . ?
N1 C2 C3 124.6(4) . . ?
C3 C2 H2 117.7 . . ?
O7 C23 C24 115.8(4) . . ?
O7 C23 C21 125.0(4) . . ?
C21 C23 C24 119.1(4) . . ?
N2 C11 C12 125.2(3) . . ?
N2 C11 H11 117.4 . . ?
C12 C11 H11 117.4 . . ?
O1 C4 C3 124.3(3) . . ?
O1 C4 C5 118.6(4) . . ?
C3 C4 C5 117.0(4) . . ?
C4 C3 C2 122.8(4) . . ?
C4 C3 C7 121.0(4) . . ?
C7 C3 C2 116.2(4) . . ?
C12 C16 H16 119.4 . . ?
C17 C16 C12 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C3 C7 H7 120.1 . . ?
C8 C7 C3 119.9(4) . . ?
C8 C7 H7 120.1 . . ?
O2 C13 C12 122.9(4) . . ?
O2 C13 C14 119.0(3) . . ?
C14 C13 C12 118.1(4) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.9(4) . . ?
C15 C14 H14 119.0 . . ?
O4 C17 C16 116.6(4) . . ?
O4 C17 C15 124.9(4) . . ?
C16 C17 C15 118.4(4) . . ?
C7 C8 O3 124.4(5) . . ?
C7 C8 C6 120.3(4) . . ?
C6 C8 O3 115.3(4) . . ?
N1 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
N1 C1 C10 107.6(3) . . ?
H1A C1 H1B 108.5 . . ?
C10 C1 H1A 110.2 . . ?
C10 C1 H1B 110.2 . . ?
O5 C26 H26A 109.8 . . ?
O5 C26 H26B 109.8 . . ?
O5 C26 C28 109.3(4) . . ?
H26A C26 H26B 108.3 . . ?
C28 C26 H26A 109.8 . . ?
C28 C26 H26B 109.8 . . ?
N2 C10 C1 107.8(3) . . ?
N2 C10 H10A 110.2 . . ?
N2 C10 H10B 110.2 . . ?
C1 C10 H10A 110.2 . . ?
C1 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C14 C15 C17 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C17 C15 H15 119.7 . . ?
C24 C22 H22 119.8 . . ?
C24 C22 C20 120.4(5) . . ?
C20 C22 H22 119.8 . . ?
O6 C28 C26 111.3(4) . . ?
O6 C28 H28A 109.4 . . ?
O6 C28 H28B 109.4 . . ?
C26 C28 H28A 109.4 . . ?
C26 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C8 C6 H6 119.5 . . ?
C8 C6 C5 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
O8 C27 H27A 109.5 . . ?
O8 C27 H27B 109.5 . . ?
O8 C27 C25 110.7(4) . . ?
H27A C27 H27B 108.1 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
O7 C25 C27 109.1(4) . . ?
O7 C25 H25A 109.9 . . ?
O7 C25 H25B 109.9 . . ?
C27 C25 H25A 109.9 . . ?
C27 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
O8 C29 H29A 108.5 . . ?
O8 C29 H29B 108.5 . . ?
O8 C29 C30 115.3(4) . 2_666 ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.5 2_666 . ?
C30 C29 H29B 108.5 2_666 . ?
C23 C21 H21 119.9 . . ?
C23 C21 C19 120.3(5) . . ?
C19 C21 H21 119.9 . . ?
O6 C30 C29 110.1(4) . 2_666 ?
O6 C30 H30A 109.6 . . ?
O6 C30 H30B 109.6 . . ?
C29 C30 H30A 109.6 2_666 . ?
C29 C30 H30B 109.6 2_666 . ?
H30A C30 H30B 108.1 . . ?
C22 C20 H20 120.0 . . ?
C19 C20 C22 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C19 H19 119.8 . . ?
C20 C19 C21 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 Cl1 2.3969(12) . ?
Mn1 O2 1.883(3) . ?
Mn1 O1 1.906(3) . ?
Mn1 N1 1.999(3) . ?
Mn1 N2 2.005(3) . ?
O7 C23 1.370(5) . ?
O7 C25 1.429(5) . ?
O5 C24 1.368(5) . ?
O5 C26 1.430(5) . ?
O2 C13 1.360(5) . ?
O1 C4 1.321(5) . ?
O8 C27 1.415(6) . ?
O8 C29 1.419(6) . ?
O6 C28 1.419(5) . ?
O6 C30 1.415(6) . ?
O4 C17 1.361(5) . ?
O4 C18 1.440(6) . ?
N1 C2 1.293(5) . ?
N1 C1 1.471(5) . ?
N2 C11 1.289(5) . ?
N2 C10 1.470(5) . ?
O3 C8 1.394(5) . ?
O3 C9 1.418(8) . ?
C24 C23 1.396(6) . ?
C24 C22 1.387(6) . ?
C12 C11 1.430(5) . ?
C12 C16 1.408(6) . ?
C12 C13 1.401(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.427(5) . ?
C23 C21 1.390(6) . ?
C11 H11 0.9300 . ?
C4 C3 1.403(6) . ?
C4 C5 1.413(6) . ?
C3 C7 1.421(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.357(6) . ?
C13 C14 1.382(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.365(7) . ?
C17 C15 1.404(6) . ?
C8 C6 1.377(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C10 1.482(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C28 1.486(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C15 H15 0.9300 . ?
C22 H22 0.9300 . ?
C22 C20 1.388(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C5 1.385(7) . ?
C5 H5 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C25 1.483(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.491(7) 2_666 ?
C21 H21 0.9300 . ?
C21 C19 1.390(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C19 1.364(8) . ?
C19 H19 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
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 O2 C13 C12 -26.8(5) . . . . ?
Mn1 O2 C13 C14 155.7(3) . . . . ?
Mn1 O1 C4 C3 12.2(6) . . . . ?
Mn1 O1 C4 C5 -169.4(3) . . . . ?
Mn1 N1 C2 C3 2.8(6) . . . . ?
Mn1 N1 C1 C10 39.7(4) . . . . ?
Mn1 N2 C11 C12 5.8(6) . . . . ?
Mn1 N2 C10 C1 29.9(4) . . . . ?
Cl1 Mn1 O2 C13 -66.0(3) . . . . ?
O7 C23 C21 C19 177.2(5) . . . . ?
O5 C24 C23 O7 4.3(5) . . . . ?
O5 C24 C23 C21 -177.1(4) . . . . ?
O5 C24 C22 C20 176.8(4) . . . . ?
O5 C26 C28 O6 -70.8(5) . . . . ?
O2 C13 C14 C15 178.6(4) . . . . ?
O1 Mn1 O2 C13 -171.8(3) . . . . ?
O1 C4 C3 C2 -1.4(6) . . . . ?
O1 C4 C3 C7 177.3(4) . . . . ?
O1 C4 C5 C6 -176.8(4) . . . . ?
O8 C27 C25 O7 -63.2(5) . . . . ?
O4 C17 C15 C14 179.5(4) . . . . ?
N1 Mn1 O2 C13 88.7(5) . . . . ?
N1 C2 C3 C4 -6.1(6) . . . . ?
N1 C2 C3 C7 175.1(4) . . . . ?
N1 C1 C10 N2 -43.5(5) . . . . ?
N2 Mn1 O2 C13 32.5(3) . . . . ?
O3 C8 C6 C5 179.8(4) . . . . ?
C24 O5 C26 C28 -168.1(4) . . . . ?
C24 C23 C21 C19 -1.3(7) . . . . ?
C24 C22 C20 C19 1.7(8) . . . . ?
C12 C16 C17 O4 -178.4(4) . . . . ?
C12 C16 C17 C15 1.2(6) . . . . ?
C12 C13 C14 C15 1.0(6) . . . . ?
C2 N1 C1 C10 -140.8(4) . . . . ?
C2 C3 C7 C8 179.2(4) . . . . ?
C23 O7 C25 C27 -169.1(4) . . . . ?
C23 C24 C22 C20 -2.8(6) . . . . ?
C23 C21 C19 C20 0.2(8) . . . . ?
C11 N2 C10 C1 -150.3(4) . . . . ?
C11 C12 C16 C17 -177.7(4) . . . . ?
C11 C12 C13 O2 -1.1(6) . . . . ?
C11 C12 C13 C14 176.4(4) . . . . ?
C4 C3 C7 C8 0.4(6) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
C3 C7 C8 O3 -179.2(4) . . . . ?
C3 C7 C8 C6 -0.2(6) . . . . ?
C16 C12 C11 N2 -172.5(4) . . . . ?
C16 C12 C13 O2 -177.3(3) . . . . ?
C16 C12 C13 C14 0.2(5) . . . . ?
C16 C17 C15 C14 0.0(6) . . . . ?
C7 C8 C6 C5 0.8(7) . . . . ?
C13 C12 C11 N2 11.2(6) . . . . ?
C13 C12 C16 C17 -1.3(5) . . . . ?
C13 C14 C15 C17 -1.1(7) . . . . ?
C8 C6 C5 C4 -1.5(7) . . . . ?
C1 N1 C2 C3 -176.7(4) . . . . ?
C26 O5 C24 C23 175.5(4) . . . . ?
C26 O5 C24 C22 -4.1(6) . . . . ?
C10 N2 C11 C12 -174.0(4) . . . . ?
C22 C24 C23 O7 -176.1(4) . . . . ?
C22 C24 C23 C21 2.6(6) . . . . ?
C22 C20 C19 C21 -0.4(8) . . . . ?
C28 O6 C30 C29 -175.6(4) . . . 2_666 ?
C5 C4 C3 C2 -179.8(4) . . . . ?
C5 C4 C3 C7 -1.1(6) . . . . ?
C27 O8 C29 C30 -67.2(6) . . . 2_666 ?
C25 O7 C23 C24 -177.7(4) . . . . ?
C25 O7 C23 C21 3.7(6) . . . . ?
C29 O8 C27 C25 -143.0(4) . . . . ?
C30 O6 C28 C26 -139.2(4) . . . . ?
C9 O3 C8 C7 5.9(6) . . . . ?
C9 O3 C8 C6 -173.1(4) . . . . ?
C18 O4 C17 C16 178.1(5) . . . . ?
C18 O4 C17 C15 -1.5(7) . . . . ?
