#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:00:26 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/06/1570619.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_1570619
loop_
_publ_author_name
'Mahato, Samyadeb'
'VandeVen, Warren'
'MacNeil, Gregory A.'
'Pulfer, Jason M.'
'Storr, Tim'
_publ_section_title
;
 Untangling ancillary ligand donation versus locus of oxidation
 effects on metal nitride reactivity.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              2211
_journal_page_last               2220
_journal_paper_doi               10.1039/d3sc05403a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '0.121(C28 H36 Mn N3 O2)'
_chemical_formula_sum            'C3.39 H4.36 Mn0.12 N0.36 O0.24'
_chemical_formula_weight         60.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-04-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-29 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.227(13)
_cell_angle_gamma                90
_cell_formula_units_Z            33
_cell_length_a                   13.155(3)
_cell_length_b                   12.7828(10)
_cell_length_c                   15.378(2)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    298.14
_cell_measurement_theta_max      63.915
_cell_measurement_theta_min      4.526
_cell_volume                     2544.8(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.14
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker PHOTON II 14 CPAD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32249
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        64.797
_diffrn_reflns_theta_max         64.797
_diffrn_reflns_theta_min         4.528
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    4.443
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.5703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1449 before and 0.0699 after correction.
The Ratio of minimum to maximum transmission is 0.7579.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          1.146
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0361
_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)+(0.0465P)²+0.6086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3592
_reflns_number_total             4226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05403a2.cif
_cod_data_source_block           cu_ts_smsample1_0m_a
_cod_depositor_comments          'Adding full bibliography for 1570619.cif.'
_cod_database_code               1570619
_shelx_shelxl_version_number     2019/1
_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   0.456
_shelx_estimated_absorpt_t_min   0.080
_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 Ternary CH refined with riding coordinates:
 C00J(H00J), C00M(H00M)
2.b Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C00Q(H00C,H00D), C00U(H00W,H00X), C00X(H00,HD)
2.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00E(H00E), C00F(H00F), C00G(H00G), C00I(H00I), C00K(H00K),
 C00L(H00L), C00P(H00P)
2.d Idealised Me refined as rotating group:
 C00R(H00H,H00N,H00O), C00S(H00Q,H00R,H00S), C00T(H00T,H00U,H00V), C00V(H00Y,H,
 HA), C00W(H00Z,HB,HC), C00Y(H1,HE,HF)
;
_olex2_exptl_crystal_mounting_method 'Mounted in Parabar oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.46339(3) 0.72186(3) 0.56675(2) 0.04245(13) Uani 1 1 d . . . . .
O002 O 0.37934(11) 0.60478(11) 0.58707(10) 0.0493(4) Uani 1 1 d . . . . .
O003 O 0.34379(11) 0.76102(12) 0.48538(10) 0.0507(4) Uani 1 1 d . . . . .
N004 N 0.58548(13) 0.63077(14) 0.57585(11) 0.0448(4) Uani 1 1 d . . . . .
N005 N 0.54809(14) 0.81059(14) 0.50488(12) 0.0468(4) Uani 1 1 d . . . . .
N006 N 0.47465(16) 0.78234(15) 0.65282(13) 0.0576(5) Uani 1 1 d . . . . .
C007 C 0.41040(17) 0.51996(16) 0.63222(13) 0.0435(5) Uani 1 1 d . . . . .
C008 C 0.51011(17) 0.47771(16) 0.63273(14) 0.0435(5) Uani 1 1 d . . . . .
C009 C 0.58837(17) 0.53310(18) 0.59754(14) 0.0475(5) Uani 1 1 d . . . . .
H009 H 0.646451 0.495333 0.589614 0.057 Uiso 1 1 calc R U . . .
C00A C 0.32889(17) 0.83897(17) 0.42851(14) 0.0462(5) Uani 1 1 d . . . . .
C00B C 0.41167(18) 0.89603(17) 0.40418(15) 0.0490(5) Uani 1 1 d . . . . .
C00C C 0.22525(18) 0.86465(17) 0.38809(14) 0.0489(5) Uani 1 1 d . . . . .
C00D C 0.34168(18) 0.46733(17) 0.68035(14) 0.0482(5) Uani 1 1 d . . . . .
C00E C 0.51718(18) 0.87574(18) 0.44242(15) 0.0519(6) Uani 1 1 d . . . . .
H00E H 0.567544 0.912973 0.420042 0.062 Uiso 1 1 calc R U . . .
C00F C 0.53715(19) 0.37915(17) 0.67125(15) 0.0536(6) Uani 1 1 d . . . . .
H00F H 0.600903 0.349570 0.667805 0.064 Uiso 1 1 calc R U . . .
C00G C 0.2126(2) 0.94214(19) 0.32466(15) 0.0570(6) Uani 1 1 d . . . . .
H00G H 0.145744 0.958962 0.297264 0.068 Uiso 1 1 calc R U . . .
C00H C 0.13324(18) 0.8080(2) 0.41530(16) 0.0545(6) Uani 1 1 d . . . . .
C00I C 0.2943(2) 0.9965(2) 0.29940(16) 0.0609(6) Uani 1 1 d . . . . .
H00I H 0.281521 1.047671 0.255792 0.073 Uiso 1 1 calc R U . . .
C00J C 0.67530(17) 0.67748(19) 0.54228(16) 0.0521(5) Uani 1 1 d . . . . .
H00J H 0.672253 0.654689 0.481022 0.062 Uiso 1 1 calc R U . . .
C00K C 0.3923(2) 0.97458(19) 0.33867(16) 0.0577(6) Uani 1 1 d . . . . .
H00K H 0.447057 1.011283 0.322509 0.069 Uiso 1 1 calc R U . . .
C00L C 0.3747(2) 0.37280(18) 0.71901(16) 0.0588(6) Uani 1 1 d . . . . .
H00L H 0.331087 0.337529 0.750456 0.071 Uiso 1 1 calc R U . . .
C00M C 0.65851(17) 0.79474(18) 0.54230(16) 0.0504(5) Uani 1 1 d . . . . .
H00M H 0.667902 0.816346 0.604362 0.061 Uiso 1 1 calc R U . . .
C00N C 0.23785(19) 0.51544(18) 0.69048(17) 0.0566(6) Uani 1 1 d . . . . .
C00O C 0.73843(18) 0.8532(2) 0.50174(17) 0.0583(6) Uani 1 1 d . . . . .
H00A H 0.726013 0.927912 0.503478 0.070 Uiso 1 1 calc R U . . .
H00B H 0.734339 0.832465 0.440536 0.070 Uiso 1 1 calc R U . . .
C00P C 0.4695(2) 0.32743(19) 0.71356(17) 0.0616(6) Uani 1 1 d . . . . .
H00P H 0.486592 0.262148 0.738639 0.074 Uiso 1 1 calc R U . . .
C00Q C 0.78142(18) 0.6504(2) 0.59407(19) 0.0634(7) Uani 1 1 d . . . . .
H00C H 0.793757 0.575986 0.589346 0.076 Uiso 1 1 calc R U . . .
H00D H 0.784084 0.667005 0.655985 0.076 Uiso 1 1 calc R U . . .
C00R C 0.1366(2) 0.8213(2) 0.51523(17) 0.0649(7) Uani 1 1 d . . . . .
H00H H 0.200739 0.794297 0.546870 0.097 Uiso 1 1 calc R U . . .
H00N H 0.080179 0.783787 0.532447 0.097 Uiso 1 1 calc R U . . .
H00O H 0.131087 0.894202 0.528698 0.097 Uiso 1 1 calc R U . . .
C00S C 0.1680(2) 0.5301(2) 0.6005(2) 0.0754(8) Uani 1 1 d . . . . .
H00Q H 0.202587 0.573104 0.563636 0.113 Uiso 1 1 calc R U . . .
H00R H 0.104882 0.563374 0.608473 0.113 Uiso 1 1 calc R U . . .
H00S H 0.152828 0.463172 0.573028 0.113 Uiso 1 1 calc R U . . .
C00T C 0.0295(2) 0.8521(2) 0.3677(2) 0.0752(8) Uani 1 1 d . . . . .
H00T H 0.024740 0.924730 0.382326 0.113 Uiso 1 1 calc R U . . .
H00U H -0.026057 0.814265 0.386105 0.113 Uiso 1 1 calc R U . . .
H00V H 0.025085 0.844842 0.305032 0.113 Uiso 1 1 calc R U . . .
C00U C 0.84540(19) 0.8273(2) 0.5545(2) 0.0705(7) Uani 1 1 d . . . . .
H00W H 0.897662 0.861404 0.527232 0.085 Uiso 1 1 calc R U . . .
H00X H 0.850820 0.854425 0.614011 0.085 Uiso 1 1 calc R U . . .
C00V C 0.2569(2) 0.6219(2) 0.7356(2) 0.0791(8) Uani 1 1 d . . . . .
H00Y H 0.299248 0.613065 0.792805 0.119 Uiso 1 1 calc R U . . .
H H 0.192101 0.652517 0.742173 0.119 Uiso 1 1 calc R U . . .
HA H 0.291493 0.666956 0.700286 0.119 Uiso 1 1 calc R U . . .
C00W C 0.1355(2) 0.6917(2) 0.3904(2) 0.0713(7) Uani 1 1 d . . . . .
H00Z H 0.128781 0.685154 0.327473 0.107 Uiso 1 1 calc R U . . .
HB H 0.079292 0.655977 0.409781 0.107 Uiso 1 1 calc R U . . .
HC H 0.199728 0.661363 0.418461 0.107 Uiso 1 1 calc R U . . .
C00X C 0.8654(2) 0.7117(2) 0.5587(2) 0.0743(8) Uani 1 1 d . . . . .
H00 H 0.931501 0.698751 0.596396 0.089 Uiso 1 1 calc R U . . .
HD H 0.869738 0.686520 0.499928 0.089 Uiso 1 1 calc R U . . .
C00Y C 0.1790(3) 0.4474(3) 0.7470(3) 0.0949(11) Uani 1 1 d . . . . .
H1 H 0.167567 0.379314 0.720806 0.142 Uiso 1 1 calc R U . . .
HE H 0.113802 0.479439 0.750280 0.142 Uiso 1 1 calc R U . . .
HF H 0.218893 0.440878 0.805457 0.142 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'
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
O002 Mn01 N004 90.78(7) . . ?
O002 Mn01 N005 158.10(7) . . ?
O003 Mn01 O002 83.04(6) . . ?
O003 Mn01 N004 140.75(7) . . ?
O003 Mn01 N005 90.20(7) . . ?
N005 Mn01 N004 81.33(8) . . ?
N006 Mn01 O002 103.01(9) . . ?
N006 Mn01 O003 112.48(10) . . ?
N006 Mn01 N004 106.70(10) . . ?
N006 Mn01 N005 98.82(9) . . ?
C007 O002 Mn01 126.58(14) . . ?
C00A O003 Mn01 130.26(14) . . ?
C009 N004 Mn01 125.21(15) . . ?
C009 N004 C00J 119.11(19) . . ?
C00J N004 Mn01 115.09(14) . . ?
C00E N005 Mn01 127.60(16) . . ?
C00E N005 C00M 122.68(19) . . ?
C00M N005 Mn01 109.70(14) . . ?
O002 C007 C008 121.22(19) . . ?
O002 C007 C00D 119.7(2) . . ?
C008 C007 C00D 119.09(19) . . ?
C007 C008 C009 122.42(19) . . ?
C00F C008 C007 120.5(2) . . ?
C00F C008 C009 117.1(2) . . ?
N004 C009 C008 125.8(2) . . ?
N004 C009 H009 117.1 . . ?
C008 C009 H009 117.1 . . ?
O003 C00A C00B 122.3(2) . . ?
O003 C00A C00C 118.6(2) . . ?
C00B C00A C00C 119.0(2) . . ?
C00A C00B C00E 122.2(2) . . ?
C00K C00B C00A 120.3(2) . . ?
C00K C00B C00E 117.4(2) . . ?
C00A C00C C00H 120.70(19) . . ?
C00G C00C C00A 117.2(2) . . ?
C00G C00C C00H 122.1(2) . . ?
C007 C00D C00N 121.32(19) . . ?
C00L C00D C007 117.0(2) . . ?
C00L C00D C00N 121.7(2) . . ?
N005 C00E C00B 125.5(2) . . ?
N005 C00E H00E 117.2 . . ?
C00B C00E H00E 117.2 . . ?
C008 C00F H00F 120.1 . . ?
C00P C00F C008 119.7(2) . . ?
C00P C00F H00F 120.1 . . ?
C00C C00G H00G 118.2 . . ?
C00C C00G C00I 123.6(2) . . ?
C00I C00G H00G 118.2 . . ?
C00C C00H C00R 109.6(2) . . ?
C00C C00H C00T 112.0(2) . . ?
C00C C00H C00W 109.8(2) . . ?
C00T C00H C00R 107.5(2) . . ?
C00W C00H C00R 111.0(2) . . ?
C00W C00H C00T 106.9(2) . . ?
C00G C00I H00I 120.2 . . ?
C00K C00I C00G 119.6(2) . . ?
C00K C00I H00I 120.2 . . ?
N004 C00J H00J 108.3 . . ?
N004 C00J C00M 105.71(17) . . ?
N004 C00J C00Q 115.91(19) . . ?
C00M C00J H00J 108.3 . . ?
C00M C00J C00Q 110.2(2) . . ?
C00Q C00J H00J 108.3 . . ?
C00B C00K H00K 119.9 . . ?
C00I C00K C00B 120.2(2) . . ?
C00I C00K H00K 119.9 . . ?
C00D C00L H00L 118.1 . . ?
C00D C00L C00P 123.7(2) . . ?
C00P C00L H00L 118.1 . . ?
N005 C00M C00J 105.59(18) . . ?
N005 C00M H00M 106.6 . . ?
N005 C00M C00O 118.6(2) . . ?
C00J C00M H00M 106.6 . . ?
C00O C00M C00J 112.13(19) . . ?
C00O C00M H00M 106.6 . . ?
C00D C00N C00Y 112.3(2) . . ?
C00S C00N C00D 111.1(2) . . ?
C00S C00N C00Y 107.5(2) . . ?
C00V C00N C00D 109.0(2) . . ?
C00V C00N C00S 109.0(2) . . ?
C00V C00N C00Y 107.8(2) . . ?
C00M C00O H00A 110.0 . . ?
C00M C00O H00B 110.0 . . ?
C00M C00O C00U 108.4(2) . . ?
H00A C00O H00B 108.4 . . ?
C00U C00O H00A 110.0 . . ?
C00U C00O H00B 110.0 . . ?
C00F C00P C00L 119.7(2) . . ?
C00F C00P H00P 120.2 . . ?
C00L C00P H00P 120.2 . . ?
C00J C00Q H00C 109.5 . . ?
C00J C00Q H00D 109.5 . . ?
C00J C00Q C00X 110.5(2) . . ?
H00C C00Q H00D 108.1 . . ?
C00X C00Q H00C 109.5 . . ?
C00X C00Q H00D 109.5 . . ?
C00H C00R H00H 109.5 . . ?
C00H C00R H00N 109.5 . . ?
C00H C00R H00O 109.5 . . ?
H00H C00R H00N 109.5 . . ?
H00H C00R H00O 109.5 . . ?
H00N C00R H00O 109.5 . . ?
C00N C00S H00Q 109.5 . . ?
C00N C00S H00R 109.5 . . ?
C00N C00S H00S 109.5 . . ?
H00Q C00S H00R 109.5 . . ?
H00Q C00S H00S 109.5 . . ?
H00R C00S H00S 109.5 . . ?
C00H C00T H00T 109.5 . . ?
C00H C00T H00U 109.5 . . ?
C00H C00T H00V 109.5 . . ?
H00T C00T H00U 109.5 . . ?
H00T C00T H00V 109.5 . . ?
H00U C00T H00V 109.5 . . ?
C00O C00U H00W 109.2 . . ?
C00O C00U H00X 109.2 . . ?
H00W C00U H00X 107.9 . . ?
C00X C00U C00O 112.0(2) . . ?
C00X C00U H00W 109.2 . . ?
C00X C00U H00X 109.2 . . ?
C00N C00V H00Y 109.5 . . ?
C00N C00V H 109.5 . . ?
C00N C00V HA 109.5 . . ?
H00Y C00V H 109.5 . . ?
H00Y C00V HA 109.5 . . ?
H C00V HA 109.5 . . ?
C00H C00W H00Z 109.5 . . ?
C00H C00W HB 109.5 . . ?
C00H C00W HC 109.5 . . ?
H00Z C00W HB 109.5 . . ?
H00Z C00W HC 109.5 . . ?
HB C00W HC 109.5 . . ?
C00Q C00X H00 109.0 . . ?
C00Q C00X HD 109.0 . . ?
C00U C00X C00Q 112.8(2) . . ?
C00U C00X H00 109.0 . . ?
C00U C00X HD 109.0 . . ?
H00 C00X HD 107.8 . . ?
C00N C00Y H1 109.5 . . ?
C00N C00Y HE 109.5 . . ?
C00N C00Y HF 109.5 . . ?
H1 C00Y HE 109.5 . . ?
H1 C00Y HF 109.5 . . ?
HE C00Y HF 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
Mn01 O002 1.9190(15) . ?
Mn01 O003 1.8954(16) . ?
Mn01 N004 1.9685(18) . ?
Mn01 N005 1.9518(18) . ?
Mn01 N006 1.517(2) . ?
O002 C007 1.313(2) . ?
O003 C00A 1.317(3) . ?
N004 C009 1.291(3) . ?
N004 C00J 1.495(3) . ?
N005 C00E 1.282(3) . ?
N005 C00M 1.478(3) . ?
C007 C008 1.417(3) . ?
C007 C00D 1.434(3) . ?
C008 C009 1.432(3) . ?
C008 C00F 1.411(3) . ?
C009 H009 0.9300 . ?
C00A C00B 1.415(3) . ?
C00A C00C 1.433(3) . ?
C00B C00E 1.432(3) . ?
C00B C00K 1.413(3) . ?
C00C C00G 1.379(3) . ?
C00C C00H 1.531(3) . ?
C00D C00L 1.382(3) . ?
C00D C00N 1.531(3) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00F C00P 1.363(3) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.392(3) . ?
C00H C00R 1.539(3) . ?
C00H C00T 1.536(3) . ?
C00H C00W 1.536(4) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.353(4) . ?
C00J H00J 0.9800 . ?
C00J C00M 1.515(3) . ?
C00J C00Q 1.519(3) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00P 1.391(4) . ?
C00M H00M 0.9800 . ?
C00M C00O 1.512(3) . ?
C00N C00S 1.530(4) . ?
C00N C00V 1.528(4) . ?
C00N C00Y 1.533(3) . ?
C00O H00A 0.9700 . ?
C00O H00B 0.9700 . ?
C00O C00U 1.530(4) . ?
C00P H00P 0.9300 . ?
C00Q H00C 0.9700 . ?
C00Q H00D 0.9700 . ?
C00Q C00X 1.532(4) . ?
C00R H00H 0.9600 . ?
C00R H00N 0.9600 . ?
C00R H00O 0.9600 . ?
C00S H00Q 0.9600 . ?
C00S H00R 0.9600 . ?
C00S H00S 0.9600 . ?
C00T H00T 0.9600 . ?
C00T H00U 0.9600 . ?
C00T H00V 0.9600 . ?
C00U H00W 0.9700 . ?
C00U H00X 0.9700 . ?
C00U C00X 1.499(4) . ?
C00V H00Y 0.9600 . ?
C00V H 0.9600 . ?
C00V HA 0.9600 . ?
C00W H00Z 0.9600 . ?
C00W HB 0.9600 . ?
C00W HC 0.9600 . ?
C00X H00 0.9700 . ?
C00X HD 0.9700 . ?
C00Y H1 0.9600 . ?
C00Y HE 0.9600 . ?
C00Y HF 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
Mn01 O002 C007 C008 -33.9(3) . . . . ?
Mn01 O002 C007 C00D 147.64(16) . . . . ?
Mn01 O003 C00A C00B 15.2(3) . . . . ?
Mn01 O003 C00A C00C -166.69(15) . . . . ?
Mn01 N004 C009 C008 -11.0(3) . . . . ?
Mn01 N004 C00J C00M 20.4(2) . . . . ?
Mn01 N004 C00J C00Q 142.80(18) . . . . ?
Mn01 N005 C00E C00B -0.6(3) . . . . ?
Mn01 N005 C00M C00J 51.10(19) . . . . ?
Mn01 N005 C00M C00O 177.81(17) . . . . ?
O002 Mn01 O003 C00A -174.73(19) . . . . ?
O002 C007 C008 C009 10.9(3) . . . . ?
O002 C007 C008 C00F -171.19(19) . . . . ?
O002 C007 C00D C00L 173.5(2) . . . . ?
O002 C007 C00D C00N -8.2(3) . . . . ?
O003 C00A C00B C00E -2.6(3) . . . . ?
O003 C00A C00B C00K 175.9(2) . . . . ?
O003 C00A C00C C00G -175.93(19) . . . . ?
O003 C00A C00C C00H 4.3(3) . . . . ?
N004 Mn01 O003 C00A -92.1(2) . . . . ?
N004 C00J C00M N005 -44.1(2) . . . . ?
N004 C00J C00M C00O -174.67(19) . . . . ?
N004 C00J C00Q C00X -174.3(2) . . . . ?
N005 Mn01 O003 C00A -15.61(19) . . . . ?
N005 C00M C00O C00U 177.5(2) . . . . ?
N006 Mn01 O003 C00A 84.0(2) . . . . ?
C007 C008 C009 N004 12.4(3) . . . . ?
C007 C008 C00F C00P -4.5(3) . . . . ?
C007 C00D C00L C00P 0.1(4) . . . . ?
C007 C00D C00N C00S 61.6(3) . . . . ?
C007 C00D C00N C00V -58.6(3) . . . . ?
C007 C00D C00N C00Y -178.0(2) . . . . ?
C008 C007 C00D C00L -5.0(3) . . . . ?
C008 C007 C00D C00N 173.3(2) . . . . ?
C008 C00F C00P C00L -0.6(4) . . . . ?
C009 N004 C00J C00M -167.94(19) . . . . ?
C009 N004 C00J C00Q -45.5(3) . . . . ?
C009 C008 C00F C00P 173.5(2) . . . . ?
C00A C00B C00E N005 -4.5(4) . . . . ?
C00A C00B C00K C00I 0.7(4) . . . . ?
C00A C00C C00G C00I -0.9(3) . . . . ?
C00A C00C C00H C00R 57.4(3) . . . . ?
C00A C00C C00H C00T 176.6(2) . . . . ?
C00A C00C C00H C00W -64.7(3) . . . . ?
C00B C00A C00C C00G 2.3(3) . . . . ?
C00B C00A C00C C00H -177.4(2) . . . . ?
C00C C00A C00B C00E 179.3(2) . . . . ?
C00C C00A C00B C00K -2.2(3) . . . . ?
C00C C00G C00I C00K -0.7(4) . . . . ?
C00D C007 C008 C009 -170.59(19) . . . . ?
C00D C007 C008 C00F 7.3(3) . . . . ?
C00D C00L C00P C00F 2.8(4) . . . . ?
C00E N005 C00M C00J -130.3(2) . . . . ?
C00E N005 C00M C00O -3.6(3) . . . . ?
C00E C00B C00K C00I 179.3(2) . . . . ?
C00F C008 C009 N004 -165.6(2) . . . . ?
C00G C00C C00H C00R -122.3(2) . . . . ?
C00G C00C C00H C00T -3.1(3) . . . . ?
C00G C00C C00H C00W 115.6(2) . . . . ?
C00G C00I C00K C00B 0.8(4) . . . . ?
C00H C00C C00G C00I 178.8(2) . . . . ?
C00J N004 C009 C008 178.3(2) . . . . ?
C00J C00M C00O C00U -58.9(3) . . . . ?
C00J C00Q C00X C00U 52.9(3) . . . . ?
C00K C00B C00E N005 176.9(2) . . . . ?
C00L C00D C00N C00S -120.2(3) . . . . ?
C00L C00D C00N C00V 119.6(3) . . . . ?
C00L C00D C00N C00Y 0.2(3) . . . . ?
C00M N005 C00E C00B -179.0(2) . . . . ?
C00M C00J C00Q C00X -54.3(3) . . . . ?
C00M C00O C00U C00X 55.9(3) . . . . ?
C00N C00D C00L C00P -178.3(2) . . . . ?
C00O C00U C00X C00Q -54.3(3) . . . . ?
C00Q C00J C00M N005 -170.08(19) . . . . ?
C00Q C00J C00M C00O 59.4(3) . . . . ?
