#------------------------------------------------------------------------------
#$Date: 2025-07-04 01:17:14 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/50/1575003.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_1575003
loop_
_publ_author_name
'Lin, Quan'
'Lin, Liping'
'Wang, Jingjing'
'Yu, Daohong'
'Chen, Zhengwang'
'Wang, Zhong-Xia'
_publ_section_title
;
 Manganese-Mediated C(sp)--Si Cross-Electrophile Coupling of Alkynyl
 Halides with Chlorosilanes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC03449C
_journal_year                    2025
_chemical_formula_moiety         'C24 H16 Cl2 Mn N4'
_chemical_formula_sum            'C24 H16 Cl2 Mn N4'
_chemical_formula_weight         486.25
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2025-02-13 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.465(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2331(6)
_cell_length_b                   17.0970(10)
_cell_length_c                   12.6421(7)
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    299.99(10)
_cell_measurement_theta_max      67.8530
_cell_measurement_theta_min      4.3450
_cell_volume                     2175.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  66.00   0.50    0.12    --   74.97-125.00 -90.00   54
  2  ω     24.00  68.00   0.50    0.12    --   60.32-125.00 -32.00   88
  3  ω     65.00  90.00   0.50    0.12    --   74.97-125.00 -32.00   50
  4  ω     42.00  91.00   0.50    0.12    --   79.79-104.00 -19.34   98
  5  ω     39.00  99.00   0.50    0.12    --   74.97-125.00  30.00  120
  6  ω     35.00  97.00   0.50    0.12    --   74.97-125.00  90.00  124
  7  ω     73.00  98.00   0.50    0.12    --   79.79-116.00  94.67   50
  8  ω     58.00 102.00   0.50    0.12    --   60.32  15.00 120.00   88
  9  ω     40.00  91.00   0.50    0.12    --   60.32  15.00  30.00  102
 10  ω     59.00 120.00   0.50    0.12    --   74.97  15.00 -90.00  122
 11  ω     52.00  99.00   0.50    0.12    --   60.32  15.00-120.00   94
 12  ω   -103.00 -52.00   0.50    0.12    --  -60.42 -15.00  90.00  102
 13  ω   -110.00 -81.00   0.50    0.12    --  -75.37 -15.00  60.00   58
 14  ω   -118.00 -70.00   0.50    0.12    --  -75.37 -15.00   0.00   96
 15  ω    -90.00 -58.00   0.50    0.12    --  -74.06 -15.00 -60.00   64
 16  ω   -107.00 -69.00   0.50    0.12    --  -75.37 -15.00-120.00   76
 17  ω    -97.00 -39.00   0.50    0.12    --  -79.16 117.00 -50.07  116
 18  ω    -99.00 -36.00   0.50    0.12    --  -79.16 121.00 -25.04  126
 19  ω    -82.00 -56.00   0.50    0.12    --  -74.06 125.00  45.00   52
 20  ω    -90.00 -65.00   0.50    0.12    --  -75.37 125.00  45.00   50
 21  ω    -69.00 -19.00   0.50    0.12    --  -60.42 125.00  45.00  100
 22  ω    -77.00 -37.00   0.50    0.12    --  -79.16 117.00  37.94   80
 23  ω    -64.00 -39.00   0.50    0.12    --  -79.16 119.00   5.81   50
 24  ω    -96.00 -39.00   0.50    0.12    --  -79.16 117.00-108.15  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0081165000
_diffrn_orient_matrix_UB_12      -0.0888866000
_diffrn_orient_matrix_UB_13      -0.0172319000
_diffrn_orient_matrix_UB_21      -0.1027535000
_diffrn_orient_matrix_UB_22      -0.0132943000
_diffrn_orient_matrix_UB_23      0.0734132000
_diffrn_orient_matrix_UB_31      -0.1132709000
_diffrn_orient_matrix_UB_32      0.0056439000
_diffrn_orient_matrix_UB_33      -0.0983975000
_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  0.0828
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16850
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.121
_diffrn_reflns_theta_min         4.397
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.847
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.1305
_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)+(0.1000P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3044
_refine_ls_wR_factor_ref         0.3278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2880
_reflns_number_total             4248
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03449c2.cif
_cod_data_source_block           lq-ch3oh-300k_auto
_cod_database_code               1575003
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H O N Mn'
_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   0.527
_shelx_estimated_absorpt_t_min   0.527
_reflns_odcompleteness_completeness 98.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
;
_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 3.113
_oxdiff_exptl_absorpt_empirical_full_min 0.408
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 0.59854(12) 0.77181(7) 0.27795(9) 0.0558(3) Uani 1 1 d . . . . .
Cl02 Cl 0.77613(16) 0.87042(9) 0.34955(12) 0.0462(4) Uani 1 1 d . . . . .
Cl03 Cl 0.40042(16) 0.85616(9) 0.20237(12) 0.0475(4) Uani 1 1 d . . . . .
N004 N 0.5522(6) 0.7348(4) 0.4400(5) 0.0595(17) Uani 1 1 d . . . . .
N005 N 0.6505(6) 0.7479(4) 0.1144(5) 0.0590(17) Uani 1 1 d . . . . .
N006 N 0.7525(6) 0.6698(4) 0.2973(5) 0.0582(17) Uani 1 1 d . . . . .
N007 N 0.4564(7) 0.6627(4) 0.2512(5) 0.0648(18) Uani 1 1 d . . . . .
C008 C 0.7307(7) 0.6861(4) 0.1073(6) 0.0543(19) Uani 1 1 d . . . . .
C009 C 0.8687(8) 0.5800(5) 0.1987(6) 0.063(2) Uani 1 1 d . . . . .
C00A C 0.7869(7) 0.6448(4) 0.2022(5) 0.0545(19) Uani 1 1 d . . . . .
C00B C 0.7685(8) 0.6639(5) 0.0087(6) 0.065(2) Uani 1 1 d . . . . .
C00C C 0.4777(8) 0.6712(5) 0.4436(6) 0.063(2) Uani 1 1 d . . . . .
C00D C 0.7120(9) 0.7073(6) -0.0840(6) 0.077(3) Uani 1 1 d . . . . .
H00D H 0.730321 0.693698 -0.151034 0.093 Uiso 1 1 calc R U . . .
C00E C 0.4459(9) 0.6402(5) 0.5386(7) 0.075(2) Uani 1 1 d . . . . .
C00F C 0.4255(8) 0.6314(4) 0.3422(6) 0.061(2) Uani 1 1 d . . . . .
C00G C 0.6009(8) 0.7876(5) 0.0277(6) 0.069(2) Uani 1 1 d . . . . .
H00G H 0.544257 0.829389 0.033166 0.083 Uiso 1 1 calc R U . . .
C00H C 0.8020(8) 0.6300(5) 0.3851(6) 0.066(2) Uani 1 1 d . . . . .
H00H H 0.778964 0.646150 0.449542 0.080 Uiso 1 1 calc R U . . .
C00I C 0.6315(9) 0.7684(6) -0.0746(7) 0.083(3) Uani 1 1 d . . . . .
H00I H 0.596162 0.797967 -0.134829 0.099 Uiso 1 1 calc R U . . .
C00J C 0.8527(9) 0.5993(5) 0.0045(6) 0.076(3) Uani 1 1 d . . . . .
H00J H 0.875549 0.584796 -0.060642 0.091 Uiso 1 1 calc R U . . .
C00K C 0.6004(9) 0.7721(6) 0.5298(6) 0.074(3) Uani 1 1 d . . . . .
H00K H 0.652505 0.816264 0.526559 0.089 Uiso 1 1 calc R U . . .
C00L C 0.9002(9) 0.5585(5) 0.0937(7) 0.079(3) Uani 1 1 d . . . . .
H00L H 0.954489 0.515513 0.088990 0.095 Uiso 1 1 calc R U . . .
C00M C 0.4961(10) 0.6814(7) 0.6349(7) 0.098(3) Uani 1 1 d . . . . .
H00M H 0.475610 0.664396 0.699833 0.117 Uiso 1 1 calc R U . . .
C00N C 0.9187(9) 0.5392(5) 0.2945(8) 0.079(3) Uani 1 1 d . . . . .
H00N H 0.972437 0.495370 0.294081 0.094 Uiso 1 1 calc R U . . .
C00O C 0.5752(10) 0.7466(7) 0.6327(7) 0.091(3) Uani 1 1 d . . . . .
H00O H 0.611012 0.773123 0.695532 0.109 Uiso 1 1 calc R U . . .
C00P C 0.8854(8) 0.5663(5) 0.3884(7) 0.070(2) Uani 1 1 d . . . . .
H00P H 0.918701 0.541893 0.453471 0.084 Uiso 1 1 calc R U . . .
C00Q C 0.4070(9) 0.6270(5) 0.1593(7) 0.076(3) Uani 1 1 d . . . . .
H00Q H 0.424552 0.649241 0.096232 0.091 Uiso 1 1 calc R U . . .
C00R C 0.3497(10) 0.5643(6) 0.3410(8) 0.084(3) Uani 1 1 d . . . . .
C00S C 0.3321(11) 0.5599(6) 0.1497(8) 0.104(4) Uani 1 1 d . . . . .
H00S H 0.302851 0.537299 0.082616 0.125 Uiso 1 1 calc R U . . .
C00T C 0.3204(11) 0.5346(6) 0.4408(8) 0.101(3) Uani 1 1 d . . . . .
H00T H 0.271629 0.488695 0.440489 0.122 Uiso 1 1 calc R U . . .
C00U C 0.3621(11) 0.5719(7) 0.5339(8) 0.105(3) Uani 1 1 d . . . . .
H00U H 0.336832 0.553520 0.596387 0.126 Uiso 1 1 calc R U . . .
C00V C 0.3014(11) 0.5268(6) 0.2409(9) 0.104(4) Uani 1 1 d . . . . .
H00V H 0.250690 0.481433 0.237496 0.125 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'
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
Cl02 Mn01 Cl03 103.31(7) . . ?
N004 Mn01 Cl02 96.72(16) . . ?
N004 Mn01 Cl03 102.39(17) . . ?
N004 Mn01 N006 86.9(2) . . ?
N004 Mn01 N007 71.6(2) . . ?
N005 Mn01 Cl02 100.09(17) . . ?
N005 Mn01 Cl03 93.62(16) . . ?
N005 Mn01 N004 153.4(2) . . ?
N005 Mn01 N006 72.2(2) . . ?
N005 Mn01 N007 88.1(2) . . ?
N006 Mn01 Cl02 91.91(16) . . ?
N006 Mn01 Cl03 160.96(15) . . ?
N006 Mn01 N007 79.1(2) . . ?
N007 Mn01 Cl02 165.45(16) . . ?
N007 Mn01 Cl03 88.02(17) . . ?
C00C N004 Mn01 118.1(5) . . ?
C00K N004 Mn01 122.4(6) . . ?
C00K N004 C00C 119.5(7) . . ?
C008 N005 Mn01 116.7(5) . . ?
C00G N005 Mn01 123.4(5) . . ?
C00G N005 C008 119.8(7) . . ?
C00A N006 Mn01 114.5(4) . . ?
C00H N006 Mn01 128.4(5) . . ?
C00H N006 C00A 116.9(7) . . ?
C00F N007 Mn01 115.1(5) . . ?
C00Q N007 Mn01 128.2(6) . . ?
C00Q N007 C00F 116.7(7) . . ?
N005 C008 C00A 119.3(6) . . ?
N005 C008 C00B 122.2(7) . . ?
C00A C008 C00B 118.3(7) . . ?
C00A C009 C00L 117.3(7) . . ?
C00A C009 C00N 119.5(7) . . ?
C00N C009 C00L 123.2(8) . . ?
N006 C00A C008 117.0(6) . . ?
N006 C00A C009 121.5(6) . . ?
C009 C00A C008 121.4(7) . . ?
C00D C00B C008 116.7(8) . . ?
C00J C00B C008 120.5(7) . . ?
C00J C00B C00D 122.7(7) . . ?
N004 C00C C00E 124.0(7) . . ?
N004 C00C C00F 118.0(7) . . ?
C00E C00C C00F 117.9(7) . . ?
C00B C00D H00D 120.1 . . ?
C00I C00D C00B 119.8(8) . . ?
C00I C00D H00D 120.1 . . ?
C00C C00E C00M 116.3(8) . . ?
C00C C00E C00U 119.9(8) . . ?
C00M C00E C00U 123.8(8) . . ?
N007 C00F C00C 117.0(7) . . ?
N007 C00F C00R 122.3(7) . . ?
C00R C00F C00C 120.7(7) . . ?
N005 C00G H00G 119.2 . . ?
N005 C00G C00I 121.6(8) . . ?
C00I C00G H00G 119.2 . . ?
N006 C00H H00H 117.6 . . ?
N006 C00H C00P 124.9(8) . . ?
C00P C00H H00H 117.6 . . ?
C00D C00I C00G 119.8(8) . . ?
C00D C00I H00I 120.1 . . ?
C00G C00I H00I 120.1 . . ?
C00B C00J H00J 119.7 . . ?
C00L C00J C00B 120.5(8) . . ?
C00L C00J H00J 119.7 . . ?
N004 C00K H00K 118.9 . . ?
N004 C00K C00O 122.2(9) . . ?
C00O C00K H00K 118.9 . . ?
C009 C00L H00L 119.2 . . ?
C00J C00L C009 121.7(8) . . ?
C00J C00L H00L 119.2 . . ?
C00E C00M H00M 119.8 . . ?
C00O C00M C00E 120.3(8) . . ?
C00O C00M H00M 119.8 . . ?
C009 C00N H00N 121.1 . . ?
C00P C00N C009 117.8(8) . . ?
C00P C00N H00N 121.1 . . ?
C00K C00O H00O 121.2 . . ?
C00M C00O C00K 117.7(8) . . ?
C00M C00O H00O 121.2 . . ?
C00H C00P H00P 120.3 . . ?
C00N C00P C00H 119.3(8) . . ?
C00N C00P H00P 120.3 . . ?
N007 C00Q H00Q 117.3 . . ?
N007 C00Q C00S 125.5(9) . . ?
C00S C00Q H00Q 117.3 . . ?
C00F C00R C00T 119.2(9) . . ?
C00F C00R C00V 119.1(9) . . ?
C00V C00R C00T 121.7(9) . . ?
C00Q C00S H00S 120.7 . . ?
C00V C00S C00Q 118.7(10) . . ?
C00V C00S H00S 120.7 . . ?
C00R C00T H00T 119.4 . . ?
C00U C00T C00R 121.2(10) . . ?
C00U C00T H00T 119.4 . . ?
C00E C00U H00U 119.5 . . ?
C00T C00U C00E 120.9(9) . . ?
C00T C00U H00U 119.5 . . ?
C00R C00V H00V 121.1 . . ?
C00S C00V C00R 117.8(9) . . ?
C00S C00V H00V 121.1 . . ?
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 Cl02 2.5232(19) . ?
Mn01 Cl03 2.5296(19) . ?
Mn01 N004 2.275(6) . ?
Mn01 N005 2.263(6) . ?
Mn01 N006 2.333(6) . ?
Mn01 N007 2.351(7) . ?
N004 C00C 1.333(10) . ?
N004 C00K 1.317(9) . ?
N005 C008 1.350(9) . ?
N005 C00G 1.312(9) . ?
N006 C00A 1.380(9) . ?
N006 C00H 1.323(9) . ?
N007 C00F 1.358(10) . ?
N007 C00Q 1.329(10) . ?
C008 C00A 1.421(10) . ?
C008 C00B 1.422(10) . ?
C009 C00A 1.394(10) . ?
C009 C00L 1.469(11) . ?
C009 C00N 1.411(12) . ?
C00B C00D 1.419(11) . ?
C00B C00J 1.408(12) . ?
C00C C00E 1.404(11) . ?
C00C C00F 1.463(11) . ?
C00D H00D 0.9300 . ?
C00D C00I 1.349(13) . ?
C00E C00M 1.420(13) . ?
C00E C00U 1.444(14) . ?
C00F C00R 1.384(12) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.424(11) . ?
C00H H00H 0.9300 . ?
C00H C00P 1.380(11) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00L 1.339(12) . ?
C00K H00K 0.9300 . ?
C00K C00O 1.439(12) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00O 1.381(15) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.373(13) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.372(13) . ?
C00R C00T 1.440(14) . ?
C00R C00V 1.425(14) . ?
C00S H00S 0.9300 . ?
C00S C00V 1.371(15) . ?
C00T H00T 0.9300 . ?
C00T C00U 1.338(14) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
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 N004 C00C C00E 177.4(6) . . . . ?
Mn01 N004 C00C C00F -2.8(9) . . . . ?
Mn01 N004 C00K C00O -177.4(7) . . . . ?
Mn01 N005 C008 C00A -5.6(9) . . . . ?
Mn01 N005 C008 C00B 178.7(6) . . . . ?
Mn01 N005 C00G C00I -177.1(7) . . . . ?
Mn01 N006 C00A C008 3.1(8) . . . . ?
Mn01 N006 C00A C009 -174.4(6) . . . . ?
Mn01 N006 C00H C00P 174.8(6) . . . . ?
Mn01 N007 C00F C00C 3.1(9) . . . . ?
Mn01 N007 C00F C00R -176.0(7) . . . . ?
Mn01 N007 C00Q C00S 174.9(8) . . . . ?
N004 C00C C00E C00M 1.0(13) . . . . ?
N004 C00C C00E C00U 178.7(8) . . . . ?
N004 C00C C00F N007 -0.3(11) . . . . ?
N004 C00C C00F C00R 178.8(8) . . . . ?
N004 C00K C00O C00M -0.9(15) . . . . ?
N005 C008 C00A N006 1.6(10) . . . . ?
N005 C008 C00A C009 179.0(7) . . . . ?
N005 C008 C00B C00D -3.3(12) . . . . ?
N005 C008 C00B C00J 179.8(8) . . . . ?
N005 C00G C00I C00D 0.9(14) . . . . ?
N006 C00H C00P C00N -1.9(13) . . . . ?
N007 C00F C00R C00T -179.8(9) . . . . ?
N007 C00F C00R C00V -0.5(14) . . . . ?
N007 C00Q C00S C00V 1.8(17) . . . . ?
C008 N005 C00G C00I -1.3(12) . . . . ?
C008 C00B C00D C00I 2.9(13) . . . . ?
C008 C00B C00J C00L -1.1(13) . . . . ?
C009 C00N C00P C00H 2.0(13) . . . . ?
C00A N006 C00H C00P 0.4(12) . . . . ?
C00A C008 C00B C00D -179.0(7) . . . . ?
C00A C008 C00B C00J 4.1(12) . . . . ?
C00A C009 C00L C00J 0.0(13) . . . . ?
C00A C009 C00N C00P -0.9(12) . . . . ?
C00B C008 C00A N006 177.4(7) . . . . ?
C00B C008 C00A C009 -5.1(11) . . . . ?
C00B C00D C00I C00G -1.8(14) . . . . ?
C00B C00J C00L C009 -1.0(14) . . . . ?
C00C N004 C00K C00O -0.2(13) . . . . ?
C00C C00E C00M C00O -2.1(14) . . . . ?
C00C C00E C00U C00T 4.0(16) . . . . ?
C00C C00F C00R C00T 1.2(14) . . . . ?
C00C C00F C00R C00V -179.5(9) . . . . ?
C00D C00B C00J C00L -177.8(9) . . . . ?
C00E C00C C00F N007 179.4(7) . . . . ?
C00E C00C C00F C00R -1.4(12) . . . . ?
C00E C00M C00O C00K 2.0(15) . . . . ?
C00F N007 C00Q C00S -2.6(14) . . . . ?
C00F C00C C00E C00M -178.7(8) . . . . ?
C00F C00C C00E C00U -1.1(13) . . . . ?
C00F C00R C00T C00U 1.8(16) . . . . ?
C00F C00R C00V C00S -0.4(16) . . . . ?
C00G N005 C008 C00A 178.3(7) . . . . ?
C00G N005 C008 C00B 2.6(11) . . . . ?
C00H N006 C00A C008 178.3(7) . . . . ?
C00H N006 C00A C009 0.8(11) . . . . ?
C00J C00B C00D C00I 179.7(9) . . . . ?
C00K N004 C00C C00E 0.1(13) . . . . ?
C00K N004 C00C C00F 179.9(7) . . . . ?
C00L C009 C00A N006 -179.5(7) . . . . ?
C00L C009 C00A C008 3.1(11) . . . . ?
C00L C009 C00N C00P 178.1(8) . . . . ?
C00M C00E C00U C00T -178.5(10) . . . . ?
C00N C009 C00A N006 -0.5(12) . . . . ?
C00N C009 C00A C008 -177.9(7) . . . . ?
C00N C009 C00L C00J -178.9(9) . . . . ?
C00Q N007 C00F C00C -179.0(7) . . . . ?
C00Q N007 C00F C00R 1.9(12) . . . . ?
C00Q C00S C00V C00R -0.2(17) . . . . ?
C00R C00T C00U C00E -4.4(17) . . . . ?
C00T C00R C00V C00S 178.9(10) . . . . ?
C00U C00E C00M C00O -179.7(10) . . . . ?
C00V C00R C00T C00U -177.5(11) . . . . ?
