#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:55:11 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/15/1571534.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_1571534
loop_
_publ_author_name
'Eastwood, Jonathan B.'
'Burden, Thomas J.'
'Hammarback, L. Anders'
'Horbaczewskyj, Chris'
'Tanner, Theo F. N.'
'Clark, Ian P.'
'Greetham, Gregory'
'Towrie, Michael'
'Fairlamb, Ian J. S.'
'Lynam, Jason M.'
_publ_section_title
;
 The importance of understanding (pre)catalyst activation in versatile C-H
 bond functionalisations catalysed by [Mn₂(CO)₁₀].
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              9183
_journal_page_last               9191
_journal_paper_doi               10.1039/d4sc01215a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C24 H15 Mn2 N O11'
_chemical_formula_sum            'C24 H15 Mn2 N O11'
_chemical_formula_weight         603.25
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-20 deposited with the CCDC.	2024-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                110.200(6)
_cell_angle_beta                 94.410(5)
_cell_angle_gamma                92.531(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0789(5)
_cell_length_b                   11.2974(8)
_cell_length_c                   12.7130(8)
_cell_measurement_reflns_used    3682
_cell_measurement_temperature    110.00(14)
_cell_measurement_theta_max      28.9660
_cell_measurement_theta_min      3.5260
_cell_volume                     1216.63(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     58.00  87.00   1.00    1.73    --   18.24  57.00-120.00   29
  2  ω    -51.00  38.00   1.00    1.73    --   18.24 -57.00  90.00   89
  3  ω     39.00  66.00   1.00    1.73    --   18.24 178.00  90.00   27
  4  ω    -15.00  56.00   1.00    1.73    --   18.24 -99.00-150.00   71
  5  ω    -48.00  36.00   1.00    1.73    --   18.24 -57.00 -30.00   84
  6  ω    -27.00  11.00   1.00    1.73    --  -18.55 -77.00   0.00   38
  7  ω    -36.00  -2.00   1.00    1.73    --  -18.55 -77.00 -90.00   34
  8  ω    -15.00  12.00   1.00    1.73    --  -18.55 -77.00-150.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0078022000
_diffrn_orient_matrix_UB_12      -0.0536894000
_diffrn_orient_matrix_UB_13      0.0164841000
_diffrn_orient_matrix_UB_21      -0.0290794000
_diffrn_orient_matrix_UB_22      -0.0372486000
_diffrn_orient_matrix_UB_23      -0.0556454000
_diffrn_orient_matrix_UB_31      0.0725863000
_diffrn_orient_matrix_UB_32      -0.0152052000
_diffrn_orient_matrix_UB_33      -0.0141648000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9897
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.023
_diffrn_reflns_theta_min         3.557
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_recrystallization_method Hexane
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.224
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0355
_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)+(0.0231P)²+0.5942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4629
_reflns_number_total             5548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01215a2.cif
_cod_data_source_block           jml21009
_cod_depositor_comments          'Adding full bibliography for 1571534.cif.'
_cod_database_code               1571534
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     'Jonny Eastwood Jbe-5-385'
_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.
;
_shelx_estimated_absorpt_t_max   0.790
_shelx_estimated_absorpt_t_min   0.661
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C14(H14), C11(H11), C10(H10), C13(H13), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C)
;
_olex2_date_sample_data_collection 2021-06-11
_olex2_exptl_crystal_mounting_method 'Oil on 200um mount'
_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 1.159
_oxdiff_exptl_absorpt_empirical_full_min 0.844
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
Mn2 Mn 0.26510(3) 0.38980(3) 0.17889(3) 0.01443(9) Uani 1 1 d . . . . .
Mn1 Mn 0.31987(3) 0.13148(3) 0.16508(3) 0.01296(9) Uani 1 1 d . . . . .
O5 O 0.64420(16) 0.20391(15) 0.17066(13) 0.0221(4) Uani 1 1 d . . . . .
O1 O 0.26641(16) 0.42140(15) 0.86864(12) 0.0195(3) Uani 1 1 d . . . . .
O8 O 0.49319(17) 0.44295(14) 0.37396(13) 0.0218(4) Uani 1 1 d . . . . .
O2 O 1.01121(15) 0.08328(15) 0.39129(13) 0.0205(3) Uani 1 1 d . . . . .
O7 O 0.50778(16) 0.37057(15) 0.02726(13) 0.0218(3) Uani 1 1 d . . . . .
O3 O -0.01035(16) 0.08212(16) 0.12879(14) 0.0263(4) Uani 1 1 d . . . . .
O11 O 0.21193(17) 0.65767(15) 0.22014(14) 0.0252(4) Uani 1 1 d . . . . .
O10 O 0.04550(17) 0.27142(16) -0.02294(14) 0.0260(4) Uani 1 1 d . . . . .
O6 O 0.31663(17) 0.08783(15) -0.07781(13) 0.0237(4) Uani 1 1 d . . . . .
O9 O 0.03729(17) 0.36931(17) 0.32863(14) 0.0284(4) Uani 1 1 d . . . . .
O4 O 0.34688(18) -0.14073(15) 0.11814(14) 0.0267(4) Uani 1 1 d . . . . .
N1 N 0.31954(19) 0.17910(16) 0.33683(15) 0.0138(4) Uani 1 1 d . . . . .
C1 C 0.4153(2) 0.20345(19) 0.42366(17) 0.0128(4) Uani 1 1 d . . . . .
C18 C 0.5231(2) 0.1778(2) 0.17494(17) 0.0160(4) Uani 1 1 d . . . . .
C9 C 0.5714(2) 0.1727(2) 0.41126(17) 0.0130(4) Uani 1 1 d . . . . .
C22 C 0.4156(2) 0.3781(2) 0.08422(18) 0.0175(5) Uani 1 1 d . . . . .
C17 C 0.1145(2) 0.1044(2) 0.14675(18) 0.0174(5) Uani 1 1 d . . . . .
C24 C 0.2348(2) 0.5542(2) 0.20248(18) 0.0181(5) Uani 1 1 d . . . . .
C20 C 0.1248(2) 0.3738(2) 0.26955(19) 0.0188(5) Uani 1 1 d . . . . .
C4 C 0.4157(2) 0.2977(2) 0.73899(18) 0.0156(4) Uani 1 1 d . . . . .
H4 H 0.471383 0.283939 0.799550 0.019 Uiso 1 1 calc R U . . .
C19 C 0.3161(2) 0.1059(2) 0.01655(19) 0.0172(5) Uani 1 1 d . . . . .
C3 C 0.4545(2) 0.2450(2) 0.63101(18) 0.0144(4) Uani 1 1 d . . . . .
H3 H 0.538289 0.196293 0.618079 0.017 Uiso 1 1 calc R U . . .
C21 C 0.4076(2) 0.4204(2) 0.29790(18) 0.0165(4) Uani 1 1 d . . . . .
C14 C 0.6039(2) 0.0496(2) 0.35255(18) 0.0157(4) Uani 1 1 d . . . . .
H14 H 0.524871 -0.012970 0.317088 0.019 Uiso 1 1 calc R U . . .
C11 C 0.8345(2) 0.2304(2) 0.45499(18) 0.0173(5) Uani 1 1 d . . . . .
H11 H 0.913923 0.292784 0.489829 0.021 Uiso 1 1 calc R U . . .
C5 C 0.2945(2) 0.3716(2) 0.75958(18) 0.0157(4) Uani 1 1 d . . . . .
C10 C 0.6897(2) 0.2628(2) 0.46396(17) 0.0158(4) Uani 1 1 d . . . . .
H10 H 0.670237 0.347032 0.506348 0.019 Uiso 1 1 calc R U . . .
C23 C 0.1297(2) 0.3160(2) 0.05328(19) 0.0185(5) Uani 1 1 d . . . . .
C2 C 0.3727(2) 0.26158(19) 0.53952(18) 0.0141(4) Uani 1 1 d . . . . .
C12 C 0.8641(2) 0.1065(2) 0.39488(18) 0.0156(4) Uani 1 1 d . . . . .
C13 C 0.7493(2) 0.0154(2) 0.34439(18) 0.0159(4) Uani 1 1 d . . . . .
H13 H 0.769102 -0.069454 0.304553 0.019 Uiso 1 1 calc R U . . .
C16 C 0.3401(2) -0.0339(2) 0.13871(18) 0.0176(5) Uani 1 1 d . . . . .
C6 C 0.2123(2) 0.3903(2) 0.66996(18) 0.0184(5) Uani 1 1 d . . . . .
H6 H 0.129665 0.440411 0.683013 0.022 Uiso 1 1 calc R U . . .
C7 C 0.2525(2) 0.3352(2) 0.56212(18) 0.0173(5) Uani 1 1 d . . . . .
H7 H 0.196011 0.348054 0.501415 0.021 Uiso 1 1 calc R U . . .
C8 C 0.1630(2) 0.5169(2) 0.89670(19) 0.0229(5) Uani 1 1 d . . . . .
H8A H 0.063005 0.478686 0.865169 0.034 Uiso 1 1 calc R U . . .
H8B H 0.189457 0.582051 0.865345 0.034 Uiso 1 1 calc R U . . .
H8C H 0.165572 0.555310 0.978779 0.034 Uiso 1 1 calc R U . . .
C15 C 1.0447(2) -0.0467(2) 0.3425(2) 0.0249(5) Uani 1 1 d . . . . .
H15A H 1.007638 -0.079661 0.262536 0.037 Uiso 1 1 calc R U . . .
H15B H 0.997024 -0.096868 0.381571 0.037 Uiso 1 1 calc R U . . .
H15C H 1.152177 -0.052121 0.350228 0.037 Uiso 1 1 calc R U . . .
H1 H 0.230(3) 0.192(2) 0.3573(19) 0.015(6) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 -1 0.1887
-1 2 -1 0.1626
-1 -2 -2 0.1397
2 -1 -1 0.2151
-12 3 4 0.1754
0 0 1 0.1228
0 0 -1 0.1244
-2 1 -2 0.1544
2 -1 2 0.2100
2 1 2 0.1349
0 1 2 0.1380
5 13 -13 0.1017
-1 -14 13 0.1034
1 2 0 0.1090
0 -1 0 0.1312
1 2 -1 0.0971
0 1 -2 0.1204
4 6 -17 0.1152
0 -1 2 0.1039
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
C22 Mn2 Mn1 86.86(7) . . ?
C24 Mn2 Mn1 174.31(7) . . ?
C24 Mn2 C22 96.23(10) . . ?
C24 Mn2 C20 93.54(10) . . ?
C24 Mn2 C21 96.28(9) . . ?
C24 Mn2 C23 98.44(9) . . ?
C20 Mn2 Mn1 83.34(7) . . ?
C20 Mn2 C22 170.20(10) . . ?
C20 Mn2 C21 89.09(10) . . ?
C20 Mn2 C23 89.92(10) . . ?
C21 Mn2 Mn1 78.96(7) . . ?
C21 Mn2 C22 88.99(9) . . ?
C21 Mn2 C23 165.27(10) . . ?
C23 Mn2 Mn1 86.34(7) . . ?
C23 Mn2 C22 89.49(9) . . ?
N1 Mn1 Mn2 91.73(5) . . ?
C18 Mn1 Mn2 87.64(7) . . ?
C18 Mn1 N1 93.28(8) . . ?
C17 Mn1 Mn2 84.78(7) . . ?
C17 Mn1 N1 90.55(8) . . ?
C17 Mn1 C18 171.61(9) . . ?
C19 Mn1 Mn2 82.53(7) . . ?
C19 Mn1 N1 174.26(8) . . ?
C19 Mn1 C18 86.72(9) . . ?
C19 Mn1 C17 88.73(9) . . ?
C16 Mn1 Mn2 172.51(7) . . ?
C16 Mn1 N1 94.67(9) . . ?
C16 Mn1 C18 95.87(9) . . ?
C16 Mn1 C17 91.26(9) . . ?
C16 Mn1 C19 91.04(10) . . ?
C5 O1 C8 117.62(16) . . ?
C12 O2 C15 116.89(16) . . ?
Mn1 N1 H1 111.0(15) . . ?
C1 N1 Mn1 137.89(15) . . ?
C1 N1 H1 110.9(15) . . ?
N1 C1 C9 121.35(19) . . ?
N1 C1 C2 121.26(18) . . ?
C9 C1 C2 117.39(17) . . ?
O5 C18 Mn1 173.73(19) . . ?
C14 C9 C1 120.02(18) . . ?
C14 C9 C10 118.06(18) . . ?
C10 C9 C1 121.77(19) . . ?
O7 C22 Mn2 179.4(2) . . ?
O3 C17 Mn1 175.5(2) . . ?
O11 C24 Mn2 177.4(2) . . ?
O9 C20 Mn2 177.0(2) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.98(19) . . ?
C5 C4 H4 120.0 . . ?
O6 C19 Mn1 178.29(19) . . ?
C4 C3 H3 119.3 . . ?
C4 C3 C2 121.34(19) . . ?
C2 C3 H3 119.3 . . ?
O8 C21 Mn2 177.53(19) . . ?
C9 C14 H14 119.1 . . ?
C9 C14 C13 121.72(19) . . ?
C13 C14 H14 119.1 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.08(19) . . ?
C12 C11 H11 120.0 . . ?
O1 C5 C4 115.79(18) . . ?
O1 C5 C6 124.54(18) . . ?
C4 C5 C6 119.67(19) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.6 . . ?
O10 C23 Mn2 179.2(2) . . ?
C3 C2 C1 120.66(18) . . ?
C7 C2 C1 121.74(18) . . ?
C7 C2 C3 117.60(19) . . ?
O2 C12 C11 115.85(18) . . ?
O2 C12 C13 123.92(19) . . ?
C13 C12 C11 120.23(19) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 C14 119.18(19) . . ?
C12 C13 H13 120.4 . . ?
O4 C16 Mn1 176.63(19) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.25(19) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 H7 118.9 . . ?
C6 C7 C2 122.15(19) . . ?
C6 C7 H7 118.9 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Mn2 Mn1 2.9296(5) . ?
Mn2 C22 1.868(2) . ?
Mn2 C24 1.813(2) . ?
Mn2 C20 1.826(2) . ?
Mn2 C21 1.838(2) . ?
Mn2 C23 1.856(2) . ?
Mn1 N1 2.0608(18) . ?
Mn1 C18 1.878(2) . ?
Mn1 C17 1.859(2) . ?
Mn1 C19 1.806(2) . ?
Mn1 C16 1.801(2) . ?
O5 C18 1.136(2) . ?
O1 C5 1.354(2) . ?
O1 C8 1.431(2) . ?
O8 C21 1.141(2) . ?
O2 C12 1.373(2) . ?
O2 C15 1.440(3) . ?
O7 C22 1.136(3) . ?
O3 C17 1.139(2) . ?
O11 C24 1.144(3) . ?
O10 C23 1.137(3) . ?
O6 C19 1.146(3) . ?
O9 C20 1.145(3) . ?
O4 C16 1.149(3) . ?
N1 C1 1.293(3) . ?
N1 H1 0.87(2) . ?
C1 C9 1.481(3) . ?
C1 C2 1.481(3) . ?
C9 C14 1.391(3) . ?
C9 C10 1.400(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.375(3) . ?
C4 C5 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.403(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(3) . ?
C11 C12 1.394(3) . ?
C5 C6 1.396(3) . ?
C10 H10 0.9500 . ?
C2 C7 1.389(3) . ?
C12 C13 1.380(3) . ?
C13 H13 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 N1 C1 C9 -14.2(3) . . . . ?
Mn1 N1 C1 C2 166.61(15) . . . . ?
O1 C5 C6 C7 179.5(2) . . . . ?
O2 C12 C13 C14 -179.50(19) . . . . ?
N1 C1 C9 C14 -56.1(3) . . . . ?
N1 C1 C9 C10 128.5(2) . . . . ?
N1 C1 C2 C3 155.7(2) . . . . ?
N1 C1 C2 C7 -25.0(3) . . . . ?
C1 C9 C14 C13 -176.36(19) . . . . ?
C1 C9 C10 C11 177.26(19) . . . . ?
C1 C2 C7 C6 -179.7(2) . . . . ?
C9 C1 C2 C3 -23.5(3) . . . . ?
C9 C1 C2 C7 155.8(2) . . . . ?
C9 C14 C13 C12 -0.7(3) . . . . ?
C4 C3 C2 C1 -179.61(19) . . . . ?
C4 C3 C2 C7 1.1(3) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C3 C4 C5 O1 -178.85(19) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C3 C2 C7 C6 -0.4(3) . . . . ?
C14 C9 C10 C11 1.8(3) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C5 C4 C3 C2 -1.3(3) . . . . ?
C5 C6 C7 C2 -0.2(3) . . . . ?
C10 C9 C14 C13 -0.8(3) . . . . ?
C10 C11 C12 O2 -179.59(19) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C2 C1 C9 C14 123.1(2) . . . . ?
C2 C1 C9 C10 -52.3(3) . . . . ?
C12 C11 C10 C9 -1.3(3) . . . . ?
C8 O1 C5 C4 168.01(19) . . . . ?
C8 O1 C5 C6 -11.5(3) . . . . ?
C15 O2 C12 C11 172.17(19) . . . . ?
C15 O2 C12 C13 -7.2(3) . . . . ?
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
1.9979 -0.0001 -0.9997 -0.0321 -0.0025 0.1592
-0.9990 1.9978 -0.9984 -0.1159 0.0102 -0.0887
-0.9988 -1.9968 -1.9979 0.0821 0.2146 -0.0138
1.9979 -0.9988 -0.9998 0.0216 0.0347 0.1744
-12.2781 3.1357 4.3132 -0.0015 0.0002 -1.0000
-0.0000 -0.0002 0.9990 0.0165 -0.0556 -0.0141
0.0000 0.0002 -0.9990 -0.0165 0.0556 0.0141
-1.9978 0.9995 -1.9972 -0.0710 0.1320 -0.1319
1.9978 -0.9995 1.9972 0.0710 -0.1320 0.1319
1.9978 0.9979 1.9974 -0.0362 -0.2064 0.1015
-0.0001 0.9982 1.9981 -0.0207 -0.1484 -0.0435
4.8413 12.5911 -13.1376 -0.9303 0.1213 0.3461
-1.1002 -14.4357 12.5686 0.9908 -0.1297 -0.0384
0.9989 1.9973 -0.0001 -0.1150 -0.1034 0.0421
0.0000 -0.9987 -0.0001 0.0536 0.0372 0.0152
0.9989 1.9975 -0.9991 -0.1315 -0.0479 0.0563
0.0000 0.9992 -1.9979 -0.0866 0.0740 0.0131
3.7293 6.3627 -17.4296 -0.6580 0.6244 0.4208
-0.0000 -0.9992 1.9979 0.0866 -0.0740 -0.0131
