#------------------------------------------------------------------------------
#$Date: 2023-04-19 02:42:20 +0300 (Wed, 19 Apr 2023) $
#$Revision: 282710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712817.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_7712817
loop_
_publ_author_name
'Brechin, Euan K.'
'Agapaki, Eleftheria'
'Canaj, Angelos'
'Nichol, Gary Stephen'
_publ_section_title
;
 Tetra-, tetradeca- and octadecametallic clusters of Mn
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00732D
_journal_year                    2023
_chemical_formula_moiety         'C72 H108 Mn18 N12 O58, 2(C2 H3 N), 2.5[C2H3N]'
_chemical_formula_sum            'C81 H121.5 Mn18 N16.5 O58'
_chemical_formula_weight         3243.36
_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             2022-06-17
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-29 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.925(2)
_cell_angle_beta                 99.153(2)
_cell_angle_gamma                117.635(2)
_cell_formula_units_Z            1
_cell_length_a                   15.1254(4)
_cell_length_b                   15.3885(4)
_cell_length_c                   15.9092(3)
_cell_measurement_reflns_used    26997
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9130
_cell_measurement_theta_min      4.4110
_cell_volume                     3022.25(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -65.00   1.00    7.50    --  -41.79-144.00 179.00   47
  2  ω    -88.00  -7.00   1.00    7.50    --  -41.79 127.00  64.00   81
  3  ω   -101.00 -15.00   1.00    7.50    --  -41.79 144.00-126.00   86
  4  ω     29.00  98.00   1.00    7.50    --   41.79-127.00 -11.00   69
  5  ω     37.00 109.00   1.00    7.50    --   41.79-144.00 179.00   72
  6  ω     38.00 127.00   1.00   15.00    --  108.85-144.00 179.00   89
  7  ω     96.00 178.00   1.00   15.00    --  108.85 127.00  64.00   82
  8  ω     87.00 170.00   1.00   15.00    --  108.85 144.00-126.00   83
  9  ω     38.00 114.00   1.00   15.00    --  108.85-127.00 -11.00   76
 10  ω     -2.00  29.00   1.00    7.50    --   34.00  90.00 -45.66   31
 11  ω      2.00  29.00   1.00    7.50    --   38.00  90.00  55.21   27
 12  ω   -114.00 -19.00   1.00    7.50    --  -41.79 -38.00 -30.00   95
 13  ω   -114.00 -19.00   1.00    7.50    --  -41.79 -38.00  90.00   95
 14  ω     15.00 112.00   1.00    7.50    --   41.79  57.00-180.00   97
 15  ω     10.00  42.00   1.00    7.50    --   41.79  79.00 167.46   32
 16  ω     15.00  42.00   1.00    7.50    --   46.00  76.00 -80.88   27
 17  ω     13.00  42.00   1.00    7.50    --   46.00  82.00-139.70   29
 18  ω     13.00  42.00   1.00    7.50    --   46.00  82.00  67.84   29
 19  ω     14.00  42.00   1.00    7.50    --   46.00  80.00 -22.80   28
 20  ω     24.00 126.00   1.00    7.50    --   54.00  71.00-105.77  102
 21  ω     28.00 130.00   1.00    7.50    --   58.00  70.00 126.19  102
 22  ω     33.00 133.00   1.00    7.50    --   62.00  67.00  68.97  100
 23  ω     32.00 134.00   1.00    7.50    --   62.00  70.00-164.14  102
 24  ω     32.00 134.00   1.00    7.50    --   62.00  70.00  87.19  102
 25  ω     36.00 138.00   1.00    7.50    --   66.00  70.00-139.49  102
 26  ω     36.00 138.00   1.00    7.50    --   66.00  71.00  11.98  102
 27  ω     36.00 138.00   1.00    7.50    --   66.00  70.00 -44.49  102
 28  ω     37.00 137.00   1.00    7.50    --   66.00  69.00 161.55  100
 29  ω     40.00 142.00   1.00    7.50    --   70.00  71.00 -84.45  102
 30  ω     45.00 145.00   1.00    7.50    --   74.00  69.00 117.57  100
 31  ω     44.00 146.00   1.00    7.50    --   74.00  70.00 -21.80  102
 32  ω     50.00 148.00   1.00   15.00    --   78.00  61.00 108.85   98
 33  ω     48.00 150.00   1.00   15.00    --   78.00  71.00 164.47  102
 34  ω     50.00 148.00   1.00   15.00    --   78.00  61.00-149.85   98
 35  ω     50.00 149.00   1.00   15.00    --   78.00  65.00  55.73   99
 36  ω     48.00 150.00   1.00   15.00    --   78.00  71.00   7.32  102
 37  ω     54.00 152.00   1.00   15.00    --   82.00  61.00 -72.82   98
 38  ω     52.00 154.00   1.00   15.00    --   82.00  70.00 143.72  102
 39  ω     56.00 158.00   1.00   15.00    --   86.00  71.00-119.27  102
 40  ω     58.00 157.00   1.00   15.00    --   86.00  65.00-141.05   99
 41  ω     57.00 157.00   1.00   15.00    --   86.00  66.00  60.52  100
 42  ω     62.00 160.00   1.00   15.00    --   90.00  61.00 -51.15   98
 43  ω     67.00 164.00   1.00   15.00    --   94.00  58.00  95.48   97
 44  ω     67.00 164.00   1.00   15.00    --   94.00  57.00   6.91   97
 45  ω     69.00 169.00   1.00   15.00    --   98.00  69.00-177.32  100
 46  ω     74.00 173.00   1.00   15.00    --  102.00  65.00 109.18   99
 47  ω     75.00 172.00   1.00   15.00    --  102.00  57.00-133.81   97
 48  ω     72.00 174.00   1.00   15.00    --  102.00  70.00  12.29  102
 49  ω     37.00 113.00   1.00   15.00    --  108.85-125.00  30.00   76
 50  ω     81.00 178.00   1.00   15.00    --  108.85  61.00 -90.00   97
 51  ω     81.00 178.00   1.00   15.00    --  108.85  61.00  30.00   97
 52  ω     81.00 178.00   1.00   15.00    --  108.85  61.00  60.00   97
 53  ω     81.00 178.00   1.00   15.00    --  108.85  61.00 120.00   97
 54  ω     28.00 106.00   1.00   15.00    --  108.85 -94.00  30.00   78
 55  ω     81.00 178.00   1.00   15.00    --  108.85  61.00  90.00   97
 56  ω     37.00 113.00   1.00   15.00    --  108.85-125.00 120.00   76
 57  ω     81.00 178.00   1.00   15.00    --  108.85  61.00 -60.00   97
 58  ω     81.00 178.00   1.00   15.00    --  108.85  61.00 -30.00   97
 59  ω     39.00 136.00   1.00   15.00    --  108.85 -61.00 120.00   97
 60  ω     81.00 178.00   1.00   15.00    --  108.85  61.00-120.00   97
 61  ω     81.00 178.00   1.00   15.00    --  108.85  61.00 150.00   97
 62  ω     37.00 113.00   1.00   15.00    --  108.85-125.00 -60.00   76
 63  ω     28.00 106.00   1.00   15.00    --  108.85 -94.00-180.00   78
 64  ω      3.00  31.00   1.00    7.50    --   38.00  87.00-154.86   28
 65  ω   -114.00 -19.00   1.00    7.50    --  -41.79 -38.00-120.00   95
 66  ω     14.00  42.00   1.00    7.50    --   46.00  79.00 170.23   28
 67  ω     28.00 130.00   1.00    7.50    --   58.00  70.00 -63.33  102
 68  ω     28.00 130.00   1.00    7.50    --   58.00  71.00 163.50  102
 69  ω     28.00 104.00   1.00    7.50    --   58.00  71.00 -38.74   76
 70  ω     29.00 129.00   1.00    7.50    --   58.00  68.00   1.21  100
 71  ω     41.00 141.00   1.00    7.50    --   70.00  68.00 -96.84  100
 72  ω     41.00 141.00   1.00    7.50    --   70.00  69.00  58.83  100
 73  ω     46.00 144.00   1.00    7.50    --   74.00  64.00  89.86   98
 74  ω     45.00 145.00   1.00    7.50    --   74.00  67.00-172.41  100
 75  ω     45.00 145.00   1.00    7.50    --   74.00  66.00 -67.25  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0787742000
_diffrn_orient_matrix_UB_12      -0.0372642000
_diffrn_orient_matrix_UB_13      -0.0940507000
_diffrn_orient_matrix_UB_21      0.0642980000
_diffrn_orient_matrix_UB_22      -0.0376050000
_diffrn_orient_matrix_UB_23      -0.0465188000
_diffrn_orient_matrix_UB_31      -0.0658178000
_diffrn_orient_matrix_UB_32      -0.1089132000
_diffrn_orient_matrix_UB_33      0.0062254000
_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  0.1085
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            128161
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.474
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    15.573
_exptl_absorpt_correction_T_max  0.45696
_exptl_absorpt_correction_T_min  0.40744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       plate
_exptl_crystal_F_000             1637
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of diethyl ether and acetonitrile  by vapour diffusion'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.040
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         11063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0486
_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)+(0.0691P)²+1.7852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7805
_reflns_number_total             11063
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00732d2.cif
_cod_data_source_block           eb22077
_cod_original_cell_volume        3022.24(14)
_cod_original_formula_sum        'C81 H121.50 Mn18 N16.50 O58'
_cod_database_code               7712817
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C80 H132 Mn18 N16 O58'
_chemical_oxdiff_usercomment     '@ 120 K EA315_Et2O'
_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   0.575
_shelx_estimated_absorpt_t_min   0.177
_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:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C14(H14)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 52 electrons were 
found in a volume of 350Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.5[C2H3N] per Formula Unit 
which account for 55 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id EA315_Et2O
_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 2.236
_oxdiff_exptl_absorpt_empirical_full_min 0.624
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 0.29699(5) 0.39580(6) 0.33686(5) 0.04746(19) Uani 1 1 d . . . . .
Mn2 Mn 0.13226(6) 0.44598(7) 0.34010(5) 0.0548(2) Uani 1 1 d . . . . .
Mn3 Mn 0.17098(5) 0.36335(6) 0.47182(5) 0.0501(2) Uani 1 1 d . . . . .
Mn4 Mn 0.04852(6) 0.22546(6) 0.26134(5) 0.0544(2) Uani 1 1 d . . . . .
Mn5 Mn 0.18500(6) 0.25166(6) 0.12996(5) 0.0549(2) Uani 1 1 d . . . . .
Mn6 Mn 0.42494(6) 0.44682(6) 0.20597(5) 0.0512(2) Uani 1 1 d . . . . .
Mn7 Mn 0.39699(6) 0.23580(6) 0.26151(5) 0.0514(2) Uani 1 1 d . . . . .
Mn8 Mn 0.56088(5) 0.52916(6) 0.43918(4) 0.04544(18) Uani 1 1 d . . . . .
Mn9 Mn 0.68123(6) 0.61002(6) 0.32787(5) 0.0513(2) Uani 1 1 d . . . . .
O1 O 0.0586(3) 0.1329(3) 0.1643(2) 0.0604(9) Uani 1 1 d . . . . .
O2 O 0.5260(2) 0.3439(2) 0.4083(2) 0.0504(8) Uani 1 1 d . . . . .
O3 O 0.2976(3) 0.3854(3) 0.1068(2) 0.0611(9) Uani 1 1 d . . . . .
O4 O 0.2479(2) 0.4611(2) 0.4212(2) 0.0499(8) Uani 1 1 d . . . . .
O5 O 0.1615(2) 0.3365(3) 0.2469(2) 0.0540(8) Uani 1 1 d . . . . .
O6 O 0.3426(2) 0.3380(2) 0.24511(19) 0.0491(7) Uani 1 1 d . . . . .
O7 O 0.0566(2) 0.3214(3) 0.3683(2) 0.0545(8) Uani 1 1 d . . . . .
O8 O 0.5421(2) 0.5089(2) 0.31114(19) 0.0487(7) Uani 1 1 d . . . . .
O9 O 0.7040(2) 0.5993(2) 0.4424(2) 0.0484(7) Uani 1 1 d . . . . .
O10 O 0.7312(3) 0.4905(3) 0.2793(2) 0.0604(9) Uani 1 1 d . . . . .
O11 O 0.4196(2) 0.4510(2) 0.43425(19) 0.0453(7) Uani 1 1 d . . . . .
O12 O 0.3500(2) 0.5346(3) 0.2914(2) 0.0563(8) Uani 1 1 d . . . . .
O13 O 0.2230(3) 0.5672(3) 0.3081(2) 0.0610(9) Uani 1 1 d . . . . .
O14 O 0.2009(2) 0.2495(3) 0.3672(2) 0.0516(8) Uani 1 1 d . . . . .
O15 O 0.2832(3) 0.1647(3) 0.3284(2) 0.0590(9) Uani 1 1 d . . . . .
O16 O -0.0716(3) 0.2398(3) 0.1855(2) 0.0684(10) Uani 1 1 d . . . . .
O17 O 0.0083(3) 0.4162(3) 0.2488(2) 0.0658(9) Uani 1 1 d . . . . .
O18 O 0.1167(3) 0.5442(3) 0.4539(2) 0.0605(9) Uani 1 1 d . . . . .
O19 O 0.1443(2) 0.4761(3) 0.5574(2) 0.0560(8) Uani 1 1 d . . . . .
O20 O 0.0796(2) 0.2494(3) 0.5085(2) 0.0577(8) Uani 1 1 d . . . . .
O21 O 0.1711(3) 0.2796(3) 0.6480(2) 0.0619(9) Uani 1 1 d . . . . .
O22 O 0.1954(3) 0.1387(3) 0.0358(2) 0.0668(10) Uani 1 1 d . . . . .
O23 O 0.3080(3) 0.1214(3) 0.1291(2) 0.0722(10) Uani 1 1 d . . . . .
O24 O 0.4764(3) 0.3638(3) 0.1176(2) 0.0606(9) Uani 1 1 d . . . . .
O25 O 0.5307(3) 0.2965(3) 0.2095(2) 0.0610(9) Uani 1 1 d . . . . .
O26 O 0.4857(3) 0.5628(3) 0.1617(2) 0.0578(8) Uani 1 1 d . . . . .
O27 O 0.6579(3) 0.6199(3) 0.2062(2) 0.0583(8) Uani 1 1 d . . . . .
O28 O 0.5605(2) 0.6764(3) 0.4631(2) 0.0516(8) Uani 1 1 d . . . . .
O29 O 0.6531(3) 0.7404(3) 0.3731(2) 0.0564(8) Uani 1 1 d . . . . .
N1 N -0.0590(3) 0.0866(3) 0.2648(3) 0.0578(11) Uani 1 1 d . . . . .
N2 N -0.0521(3) 0.0055(3) 0.2145(3) 0.0576(10) Uani 1 1 d . . . . .
N3 N 0.4652(3) 0.1451(3) 0.3108(3) 0.0580(10) Uani 1 1 d . . . . .
N4 N 0.5530(3) 0.2035(3) 0.3861(3) 0.0569(10) Uani 1 1 d . . . . .
N5 N 0.0944(3) 0.2810(4) 0.0265(3) 0.0668(12) Uani 1 1 d . . . . .
N6 N 0.1558(4) 0.3680(4) 0.0088(3) 0.0770(14) Uani 1 1 d . . . . .
C1 C -0.1158(4) -0.0852(4) 0.2235(3) 0.0614(13) Uani 1 1 d . . . . .
C2 C -0.1677(4) -0.0630(5) 0.2819(4) 0.0672(15) Uani 1 1 d . . . . .
H2 H -0.218503 -0.111361 0.301657 0.081 Uiso 1 1 calc R U . . .
C3 C -0.1311(4) 0.0442(4) 0.3061(3) 0.0601(13) Uani 1 1 d . . . . .
C4 C -0.1195(5) -0.1837(5) 0.1759(4) 0.0781(17) Uani 1 1 d . . . . .
H4A H -0.147687 -0.204092 0.109814 0.117 Uiso 1 1 calc R U . . .
H4B H -0.164845 -0.239962 0.195273 0.117 Uiso 1 1 calc R U . . .
H4C H -0.048370 -0.171570 0.191389 0.117 Uiso 1 1 calc R U . . .
C5 C -0.1634(4) 0.1083(5) 0.3632(4) 0.0741(17) Uani 1 1 d . . . . .
H5A H -0.212314 0.117869 0.323719 0.111 Uiso 1 1 calc R U . . .
H5B H -0.101234 0.177077 0.401542 0.111 Uiso 1 1 calc R U . . .
H5C H -0.198072 0.072361 0.401975 0.111 Uiso 1 1 calc R U . . .
C6 C 0.0191(4) 0.0303(4) 0.1582(3) 0.0607(13) Uani 1 1 d . . . . .
H6A H 0.077432 0.020262 0.180224 0.073 Uiso 1 1 calc R U . . .
H6B H -0.019972 -0.017413 0.093844 0.073 Uiso 1 1 calc R U . . .
C7 C 0.5792(4) 0.1433(4) 0.4207(4) 0.0604(13) Uani 1 1 d . . . . .
C8 C 0.5034(4) 0.0404(5) 0.3643(4) 0.0711(15) Uani 1 1 d . . . . .
H8 H 0.499382 -0.021405 0.369597 0.085 Uiso 1 1 calc R U . . .
C9 C 0.4350(4) 0.0450(5) 0.2991(4) 0.0680(15) Uani 1 1 d . . . . .
C10 C 0.6708(5) 0.1856(5) 0.5010(4) 0.0713(15) Uani 1 1 d . . . . .
H10A H 0.663594 0.129251 0.523201 0.107 Uiso 1 1 calc R U . . .
H10B H 0.674509 0.241692 0.549218 0.107 Uiso 1 1 calc R U . . .
H10C H 0.735172 0.213881 0.483825 0.107 Uiso 1 1 calc R U . . .
C11 C 0.3386(5) -0.0424(5) 0.2237(5) 0.088(2) Uani 1 1 d . . . . .
H11A H 0.353733 -0.094214 0.191435 0.132 Uiso 1 1 calc R U . . .
H11B H 0.316677 -0.014329 0.180972 0.132 Uiso 1 1 calc R U . . .
H11C H 0.282141 -0.076095 0.248980 0.132 Uiso 1 1 calc R U . . .
C12 C 0.6040(4) 0.3179(4) 0.4167(3) 0.0541(12) Uani 1 1 d . . . . .
H12A H 0.649091 0.350177 0.481100 0.065 Uiso 1 1 calc R U . . .
H12B H 0.648812 0.345282 0.379132 0.065 Uiso 1 1 calc R U . . .
C13 C 0.0994(7) 0.3843(7) -0.0536(6) 0.127(3) Uani 1 1 d . . . . .
C14 C -0.0040(6) 0.3055(7) -0.0749(6) 0.120(3) Uani 1 1 d . . . . .
H14 H -0.063327 0.295713 -0.116397 0.144 Uiso 1 1 calc R U . . .
C15 C -0.0051(5) 0.2431(5) -0.0242(4) 0.0776(17) Uani 1 1 d . . . . .
C16 C 0.1533(8) 0.4684(9) -0.0906(9) 0.247(9) Uani 1 1 d . . . . .
H16A H 0.100853 0.474834 -0.128983 0.370 Uiso 1 1 calc R U . . .
H16B H 0.192839 0.450231 -0.127150 0.370 Uiso 1 1 calc R U . . .
H16C H 0.201779 0.535426 -0.039982 0.370 Uiso 1 1 calc R U . . .
C17 C -0.0936(4) 0.1431(6) -0.0262(4) 0.085(2) Uani 1 1 d . . . . .
H17A H -0.126857 0.091576 -0.088639 0.128 Uiso 1 1 calc R U . . .
H17B H -0.145432 0.156068 -0.005427 0.128 Uiso 1 1 calc R U . . .
H17C H -0.066733 0.115702 0.014163 0.128 Uiso 1 1 calc R U . . .
C18 C 0.2707(5) 0.4298(5) 0.0519(4) 0.0743(16) Uani 1 1 d . . . . .
H18A H 0.305876 0.431490 0.004299 0.089 Uiso 1 1 calc R U . . .
H18B H 0.293793 0.502952 0.087996 0.089 Uiso 1 1 calc R U . . .
C19 C 0.3062(4) 0.5854(4) 0.2864(3) 0.0579(12) Uani 1 1 d . . . . .
C20 C 0.3526(5) 0.6762(5) 0.2540(5) 0.0808(17) Uani 1 1 d . . . . .
H20A H 0.304337 0.659597 0.195524 0.121 Uiso 1 1 calc R U . . .
H20B H 0.420035 0.688850 0.246225 0.121 Uiso 1 1 calc R U . . .
H20C H 0.363760 0.739281 0.299111 0.121 Uiso 1 1 calc R U . . .
C21 C 0.2194(4) 0.1750(4) 0.3631(3) 0.0538(12) Uani 1 1 d . . . . .
C22 C 0.1579(4) 0.0958(4) 0.4028(4) 0.0585(13) Uani 1 1 d . . . . .
H22A H 0.189709 0.124828 0.469281 0.088 Uiso 1 1 calc R U . . .
H22B H 0.158592 0.031536 0.377474 0.088 Uiso 1 1 calc R U . . .
H22C H 0.085149 0.079391 0.387623 0.088 Uiso 1 1 calc R U . . .
C23 C -0.0678(4) 0.3232(6) 0.1934(4) 0.0699(15) Uani 1 1 d . . . . .
C24 C -0.1559(5) 0.3228(6) 0.1346(5) 0.108(3) Uani 1 1 d . . . . .
H24A H -0.135446 0.344089 0.084080 0.162 Uiso 1 1 calc R U . . .
H24B H -0.171135 0.372174 0.171101 0.162 Uiso 1 1 calc R U . . .
H24C H -0.218684 0.251938 0.110152 0.162 Uiso 1 1 calc R U . . .
C25 C 0.1320(4) 0.5442(5) 0.5334(4) 0.0604(14) Uani 1 1 d . . . . .
C26 C 0.1388(4) 0.6304(5) 0.6064(4) 0.0688(15) Uani 1 1 d . . . . .
H26A H 0.207246 0.694869 0.622928 0.103 Uiso 1 1 calc R U . . .
H26B H 0.130778 0.610741 0.660116 0.103 Uiso 1 1 calc R U . . .
H26C H 0.082704 0.642482 0.584173 0.103 Uiso 1 1 calc R U . . .
C27 C 0.0920(4) 0.2257(4) 0.5779(4) 0.0599(13) Uani 1 1 d . . . . .
C28 C 0.0042(5) 0.1254(5) 0.5775(5) 0.087(2) Uani 1 1 d . . . . .
H28A H -0.030946 0.141452 0.620227 0.131 Uiso 1 1 calc R U . . .
H28B H 0.032502 0.084766 0.596173 0.131 Uiso 1 1 calc R U . . .
H28C H -0.046490 0.084398 0.515963 0.131 Uiso 1 1 calc R U . . .
C29 C 0.2579(4) 0.1083(4) 0.0516(3) 0.0633(14) Uani 1 1 d . . . . .
C30 C 0.2761(5) 0.0541(5) -0.0312(4) 0.0797(18) Uani 1 1 d . . . . .
H30A H 0.208526 0.003356 -0.079097 0.120 Uiso 1 1 calc R U . . .
H30B H 0.310231 0.017420 -0.014051 0.120 Uiso 1 1 calc R U . . .
H30C H 0.321343 0.106720 -0.054012 0.120 Uiso 1 1 calc R U . . .
C31 C 0.5218(4) 0.3172(4) 0.1374(3) 0.0592(13) Uani 1 1 d . . . . .
C32 C 0.5707(5) 0.2834(6) 0.0709(4) 0.0839(19) Uani 1 1 d . . . . .
H32A H 0.524636 0.207885 0.035805 0.126 Uiso 1 1 calc R U . . .
H32B H 0.639261 0.297986 0.104533 0.126 Uiso 1 1 calc R U . . .
H32C H 0.580066 0.322330 0.029286 0.126 Uiso 1 1 calc R U . . .
C33 C 0.5797(4) 0.6159(4) 0.1601(3) 0.0578(13) Uani 1 1 d . . . . .
C34 C 0.5951(5) 0.6773(5) 0.0982(4) 0.0821(18) Uani 1 1 d . . . . .
H34A H 0.553895 0.629058 0.035072 0.123 Uiso 1 1 calc R U . . .
H34B H 0.669749 0.716205 0.103268 0.123 Uiso 1 1 calc R U . . .
H34C H 0.571795 0.726781 0.115613 0.123 Uiso 1 1 calc R U . . .
C35 C 0.6034(4) 0.7463(4) 0.4278(3) 0.0562(12) Uani 1 1 d . . . . .
C36 C 0.5952(5) 0.8423(4) 0.4579(4) 0.0669(14) Uani 1 1 d . . . . .
H36A H 0.520969 0.821169 0.440999 0.100 Uiso 1 1 calc R U . . .
H36B H 0.632099 0.890660 0.428007 0.100 Uiso 1 1 calc R U . . .
H36C H 0.627080 0.877558 0.524228 0.100 Uiso 1 1 calc R U . . .
N7 N 0.1625(7) 0.8076(10) 0.3198(7) 0.195(5) Uani 1 1 d . . . . .
C37 C 0.1009(7) 0.7325(9) 0.3245(7) 0.120(3) Uani 1 1 d . . . . .
C38 C 0.0243(7) 0.6421(7) 0.3322(7) 0.117(3) Uani 1 1 d . . . . .
H38A H -0.045449 0.628139 0.303145 0.175 Uiso 1 1 calc R U . . .
H38B H 0.033798 0.651658 0.396890 0.175 Uiso 1 1 calc R U . . .
H38C H 0.030488 0.582511 0.302152 0.175 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -2 0.0183
1 0 2 0.0183
-1 1 0 0.0228
1 -1 0 0.0244
-2 0 1 0.0715
2 0 -1 0.0574
0 -2 1 0.0798
0 2 -1 0.0682
-1 0 1 0.0746
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
O4 Mn1 O5 86.38(13) . . ?
O4 Mn1 O12 87.73(13) . . ?
O4 Mn1 O14 85.47(13) . . ?
O5 Mn1 O12 85.60(13) . . ?
O5 Mn1 O14 80.28(13) . . ?
O6 Mn1 O4 174.02(15) . . ?
O6 Mn1 O5 90.20(13) . . ?
O6 Mn1 O12 87.11(13) . . ?
O6 Mn1 O14 98.80(13) . . ?
O11 Mn1 O4 88.11(12) . . ?
O11 Mn1 O5 173.18(13) . . ?
O11 Mn1 O6 95.62(12) . . ?
O11 Mn1 O12 98.21(13) . . ?
O11 Mn1 O14 95.29(12) . . ?
O12 Mn1 O14 164.67(12) . . ?
O4 Mn2 O5 80.16(12) . . ?
O4 Mn2 O7 82.23(14) . . ?
O4 Mn2 O13 92.69(14) . . ?
O4 Mn2 O17 174.38(15) . . ?
O4 Mn2 O18 89.31(13) . . ?
O7 Mn2 O5 79.88(13) . . ?
O7 Mn2 O13 172.29(14) . . ?
O7 Mn2 O17 94.41(15) . . ?
O7 Mn2 O18 92.76(14) . . ?
O13 Mn2 O5 93.57(14) . . ?
O13 Mn2 O18 92.97(14) . . ?
O17 Mn2 O5 94.84(13) . . ?
O17 Mn2 O13 90.18(16) . . ?
O17 Mn2 O18 95.37(14) . . ?
O18 Mn2 O5 167.84(13) . . ?
O4 Mn3 O7 82.77(14) . . ?
O4 Mn3 O9 90.91(13) . 2_666 ?
O4 Mn3 O14 83.70(13) . . ?
O4 Mn3 O19 90.98(14) . . ?
O4 Mn3 O20 172.67(14) . . ?
O7 Mn3 O14 83.34(12) . . ?
O7 Mn3 O19 93.09(13) . . ?
O7 Mn3 O20 91.00(15) . . ?
O9 Mn3 O7 169.31(13) 2_666 . ?
O9 Mn3 O14 87.41(12) 2_666 . ?
O9 Mn3 O19 95.63(13) 2_666 . ?
O9 Mn3 O20 94.65(14) 2_666 . ?
O19 Mn3 O14 173.91(14) . . ?
O20 Mn3 O14 91.76(13) . . ?
O20 Mn3 O19 93.23(14) . . ?
O1 Mn4 O14 90.51(13) . . ?
O1 Mn4 O16 99.72(15) . . ?
O1 Mn4 N1 80.89(16) . . ?
O5 Mn4 O1 87.27(15) . . ?
O5 Mn4 O7 90.03(14) . . ?
O5 Mn4 O14 77.13(13) . . ?
O5 Mn4 O16 95.92(15) . . ?
O5 Mn4 N1 166.81(16) . . ?
O7 Mn4 O1 171.93(14) . . ?
O7 Mn4 O14 81.48(12) . . ?
O7 Mn4 O16 88.11(14) . . ?
O7 Mn4 N1 100.91(16) . . ?
O16 Mn4 O14 167.41(14) . . ?
N1 Mn4 O14 97.05(14) . . ?
N1 Mn4 O16 91.83(16) . . ?
O1 Mn5 O6 110.82(12) . . ?
O1 Mn5 N5 102.03(15) . . ?
O3 Mn5 O1 169.41(14) . . ?
O3 Mn5 O5 97.70(13) . . ?
O3 Mn5 O6 70.49(12) . . ?
O3 Mn5 N5 73.33(15) . . ?
O5 Mn5 O1 72.98(12) . . ?
O5 Mn5 O6 75.03(11) . . ?
O5 Mn5 N5 95.31(15) . . ?
O22 Mn5 O1 93.09(14) . . ?
O22 Mn5 O3 96.84(14) . . ?
O22 Mn5 O5 163.67(15) . . ?
O22 Mn5 O6 103.06(13) . . ?
O22 Mn5 N5 95.94(16) . . ?
N5 Mn5 O6 140.68(15) . . ?
O3 Mn6 O12 84.83(13) . . ?
O3 Mn6 O24 88.81(14) . . ?
O3 Mn6 O26 87.19(15) . . ?
O6 Mn6 O3 84.63(14) . . ?
O6 Mn6 O8 92.41(13) . . ?
O6 Mn6 O12 82.24(13) . . ?
O6 Mn6 O24 98.07(14) . . ?
O6 Mn6 O26 168.42(14) . . ?
O8 Mn6 O3 174.23(14) . . ?
O8 Mn6 O12 89.86(12) . . ?
O8 Mn6 O24 96.53(13) . . ?
O8 Mn6 O26 94.99(14) . . ?
O24 Mn6 O12 173.58(12) . . ?
O26 Mn6 O12 88.88(13) . . ?
O26 Mn6 O24 89.93(14) . . ?
O6 Mn7 O2 98.81(11) . . ?
O6 Mn7 O15 91.81(13) . . ?
O6 Mn7 O25 99.26(13) . . ?
O6 Mn7 N3 168.06(13) . . ?
O15 Mn7 O2 88.64(12) . . ?
O15 Mn7 O25 167.87(14) . . ?
O15 Mn7 N3 83.06(14) . . ?
O23 Mn7 O2 164.33(14) . . ?
O23 Mn7 O6 95.71(14) . . ?
O23 Mn7 O15 96.78(14) . . ?
O23 Mn7 O25 87.09(15) . . ?
O23 Mn7 N3 95.61(15) . . ?
O25 Mn7 O2 84.80(12) . . ?
O25 Mn7 N3 85.13(15) . . ?
N3 Mn7 O2 70.39(13) . . ?
O8 Mn8 O28 90.36(13) . . ?
O9 Mn8 O8 80.09(13) . . ?
O9 Mn8 O11 99.55(12) . 2_666 ?
O9 Mn8 O28 91.06(13) . . ?
O11 Mn8 O8 99.75(12) . . ?
O11 Mn8 O8 179.55(13) 2_666 . ?
O11 Mn8 O9 175.90(14) . . ?
O11 Mn8 O11 80.59(13) . 2_666 ?
O11 Mn8 O28 93.03(13) . . ?
O11 Mn8 O28 89.92(13) 2_666 . ?
O8 Mn9 O10 95.38(13) . . ?
O8 Mn9 O21 177.09(14) . 2_666 ?
O8 Mn9 O27 97.23(14) . . ?
O8 Mn9 O29 91.99(13) . . ?
O9 Mn9 O8 82.88(13) . . ?
O9 Mn9 O10 88.59(13) . . ?
O9 Mn9 O21 94.85(14) . 2_666 ?
O9 Mn9 O27 179.13(15) . . ?
O9 Mn9 O29 94.00(13) . . ?
O21 Mn9 O10 86.36(14) 2_666 . ?
O21 Mn9 O29 86.34(14) 2_666 . ?
O27 Mn9 O10 90.54(14) . . ?
O27 Mn9 O21 85.07(14) . 2_666 ?
O27 Mn9 O29 86.87(14) . . ?
O29 Mn9 O10 172.43(12) . . ?
Mn4 O1 Mn5 98.75(15) . . ?
C6 O1 Mn4 118.6(3) . . ?
C6 O1 Mn5 138.1(3) . . ?
C12 O2 Mn7 108.9(3) . . ?
Mn6 O3 Mn5 104.65(16) . . ?
C18 O3 Mn5 123.3(3) . . ?
C18 O3 Mn6 129.0(3) . . ?
Mn2 O4 Mn1 100.75(14) . . ?
Mn3 O4 Mn1 107.52(16) . . ?
Mn3 O4 Mn2 97.13(14) . . ?
Mn1 O5 Mn2 89.35(12) . . ?
Mn1 O5 Mn5 98.79(13) . . ?
Mn4 O5 Mn1 114.91(17) . . ?
Mn4 O5 Mn2 88.12(12) . . ?
Mn4 O5 Mn5 100.82(15) . . ?
Mn5 O5 Mn2 163.89(18) . . ?
Mn1 O6 Mn5 95.77(12) . . ?
Mn1 O6 Mn7 120.88(15) . . ?
Mn6 O6 Mn1 107.22(16) . . ?
Mn6 O6 Mn5 100.18(13) . . ?
Mn6 O6 Mn7 116.77(15) . . ?
Mn7 O6 Mn5 112.17(13) . . ?
Mn3 O7 Mn2 94.18(14) . . ?
Mn4 O7 Mn2 96.00(15) . . ?
Mn4 O7 Mn3 112.45(16) . . ?
Mn6 O8 Mn8 134.90(16) . . ?
Mn9 O8 Mn6 126.96(16) . . ?
Mn9 O8 Mn8 95.70(13) . . ?
Mn3 O9 Mn8 132.23(17) 2_666 . ?
Mn9 O9 Mn3 130.34(16) . 2_666 ?
Mn9 O9 Mn8 97.26(13) . . ?
Mn1 O11 Mn8 130.73(15) . 2_666 ?
Mn8 O11 Mn1 128.68(16) . . ?
Mn8 O11 Mn8 99.41(13) . 2_666 ?
Mn1 O12 Mn6 81.16(12) . . ?
C19 O12 Mn1 126.6(3) . . ?
C19 O12 Mn6 142.8(3) . . ?
C19 O13 Mn2 126.9(3) . . ?
Mn1 O14 Mn3 82.98(11) . . ?
Mn1 O14 Mn4 86.17(12) . . ?
Mn3 O14 Mn4 82.72(11) . . ?
C21 O14 Mn1 126.1(3) . . ?
C21 O14 Mn3 138.9(3) . . ?
C21 O14 Mn4 122.8(3) . . ?
C21 O15 Mn7 142.8(4) . . ?
C23 O16 Mn4 125.0(3) . . ?
C23 O17 Mn2 125.3(4) . . ?
C25 O18 Mn2 125.8(4) . . ?
C25 O19 Mn3 124.1(3) . . ?
C27 O20 Mn3 133.3(3) . . ?
C27 O21 Mn9 133.4(3) . 2_666 ?
C29 O22 Mn5 126.0(3) . . ?
C29 O23 Mn7 141.8(4) . . ?
C31 O24 Mn6 127.4(3) . . ?
C31 O25 Mn7 120.5(3) . . ?
C33 O26 Mn6 129.0(3) . . ?
C33 O27 Mn9 127.2(3) . . ?
C35 O28 Mn8 127.0(3) . . ?
C35 O29 Mn9 124.1(3) . . ?
N2 N1 Mn4 111.5(3) . . ?
C3 N1 Mn4 142.4(4) . . ?
C3 N1 N2 105.8(4) . . ?
N1 N2 C6 116.7(4) . . ?
C1 N2 N1 111.9(4) . . ?
C1 N2 C6 131.3(4) . . ?
N4 N3 Mn7 115.6(3) . . ?
C9 N3 Mn7 138.3(3) . . ?
C9 N3 N4 104.7(4) . . ?
N3 N4 C12 117.4(4) . . ?
C7 N4 N3 112.6(4) . . ?
C7 N4 C12 130.0(4) . . ?
N6 N5 Mn5 113.1(3) . . ?
C15 N5 Mn5 141.2(5) . . ?
C15 N5 N6 105.6(5) . . ?
N5 N6 C18 120.9(5) . . ?
C13 N6 N5 112.1(5) . . ?
C13 N6 C18 127.0(6) . . ?
N2 C1 C2 106.2(5) . . ?
N2 C1 C4 121.0(5) . . ?
C2 C1 C4 132.8(5) . . ?
C1 C2 H2 126.5 . . ?
C1 C2 C3 106.9(5) . . ?
C3 C2 H2 126.5 . . ?
N1 C3 C2 109.1(5) . . ?
N1 C3 C5 121.1(5) . . ?
C2 C3 C5 129.7(5) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C6 N2 109.1(4) . . ?
O1 C6 H6A 109.9 . . ?
O1 C6 H6B 109.9 . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N4 C7 C8 104.9(5) . . ?
N4 C7 C10 124.1(5) . . ?
C8 C7 C10 130.9(5) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 C7 107.1(5) . . ?
C9 C8 H8 126.4 . . ?
N3 C9 C8 110.6(5) . . ?
N3 C9 C11 120.0(5) . . ?
C8 C9 C11 129.3(6) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 N4 108.9(4) . . ?
O2 C12 H12A 109.9 . . ?
O2 C12 H12B 109.9 . . ?
N4 C12 H12A 109.9 . . ?
N4 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N6 C13 C14 105.7(7) . . ?
N6 C13 C16 120.5(7) . . ?
C14 C13 C16 133.5(7) . . ?
C13 C14 H14 126.4 . . ?
C13 C14 C15 107.2(6) . . ?
C15 C14 H14 126.4 . . ?
N5 C15 C14 109.3(6) . . ?
N5 C15 C17 120.4(6) . . ?
C14 C15 C17 130.0(6) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 N6 109.2(5) . . ?
O3 C18 H18A 109.8 . . ?
O3 C18 H18B 109.8 . . ?
N6 C18 H18A 109.8 . . ?
N6 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
O12 C19 O13 124.8(5) . . ?
O12 C19 C20 119.4(5) . . ?
O13 C19 C20 115.8(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O14 C21 C22 116.9(4) . . ?
O15 C21 O14 124.3(5) . . ?
O15 C21 C22 118.8(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O16 C23 O17 126.1(5) . . ?
O16 C23 C24 119.7(6) . . ?
O17 C23 C24 114.1(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O18 C25 O19 124.6(5) . . ?
O18 C25 C26 118.3(6) . . ?
O19 C25 C26 117.1(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O20 C27 C28 117.2(5) . . ?
O21 C27 O20 125.6(5) . . ?
O21 C27 C28 117.2(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O22 C29 O23 125.8(5) . . ?
O22 C29 C30 116.0(5) . . ?
O23 C29 C30 118.2(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O24 C31 O25 125.2(5) . . ?
O24 C31 C32 118.2(5) . . ?
O25 C31 C32 116.6(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O26 C33 C34 116.1(5) . . ?
O27 C33 O26 125.0(5) . . ?
O27 C33 C34 118.9(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O28 C35 C36 116.7(5) . . ?
O29 C35 O28 124.0(5) . . ?
O29 C35 C36 119.2(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 C38 178.2(13) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 O4 1.930(3) . ?
Mn1 O5 1.946(3) . ?
Mn1 O6 1.914(3) . ?
Mn1 O11 1.885(3) . ?
Mn1 O12 2.251(4) . ?
Mn1 O14 2.264(3) . ?
Mn2 O4 1.880(3) . ?
Mn2 O5 2.219(3) . ?
Mn2 O7 1.932(4) . ?
Mn2 O13 1.982(4) . ?
Mn2 O17 1.963(3) . ?
Mn2 O18 2.183(3) . ?
Mn3 O4 1.877(3) . ?
Mn3 O7 1.915(3) . ?
Mn3 O9 1.887(3) 2_666 ?
Mn3 O14 2.369(3) . ?
Mn3 O19 2.171(3) . ?
Mn3 O20 1.956(3) . ?
Mn4 O1 1.912(3) . ?
Mn4 O5 1.870(3) . ?
Mn4 O7 1.910(3) . ?
Mn4 O14 2.441(3) . ?
Mn4 O16 2.148(4) . ?
Mn4 N1 2.019(4) . ?
Mn5 O1 2.205(4) . ?
Mn5 O3 2.142(4) . ?
Mn5 O5 2.183(3) . ?
Mn5 O6 2.303(3) . ?
Mn5 O22 2.089(4) . ?
Mn5 N5 2.238(5) . ?
Mn6 O3 1.929(3) . ?
Mn6 O6 1.886(3) . ?
Mn6 O8 1.889(3) . ?
Mn6 O12 2.446(3) . ?
Mn6 O24 2.149(3) . ?
Mn6 O26 1.954(4) . ?
Mn7 O2 2.388(3) . ?
Mn7 O6 2.132(3) . ?
Mn7 O15 2.165(3) . ?
Mn7 O23 2.113(4) . ?
Mn7 O25 2.191(3) . ?
Mn7 N3 2.288(4) . ?
Mn8 O8 1.938(3) . ?
Mn8 O9 1.903(3) . ?
Mn8 O11 1.915(3) 2_666 ?
Mn8 O11 1.880(3) . ?
Mn8 O28 2.209(3) . ?
Mn9 O8 1.873(3) . ?
Mn9 O9 1.862(3) . ?
Mn9 O10 2.311(4) . ?
Mn9 O21 1.979(3) 2_666 ?
Mn9 O27 1.967(3) . ?
Mn9 O29 2.218(3) . ?
O1 C6 1.376(6) . ?
O2 C12 1.408(5) . ?
O3 C18 1.351(7) . ?
O12 C19 1.246(6) . ?
O13 C19 1.280(6) . ?
O14 C21 1.291(6) . ?
O15 C21 1.237(6) . ?
O16 C23 1.231(7) . ?
O17 C23 1.301(7) . ?
O18 C25 1.250(6) . ?
O19 C25 1.276(7) . ?
O20 C27 1.256(6) . ?
O21 C27 1.254(6) . ?
O22 C29 1.252(7) . ?
O23 C29 1.256(6) . ?
O24 C31 1.258(6) . ?
O25 C31 1.266(6) . ?
O26 C33 1.277(6) . ?
O27 C33 1.256(6) . ?
O28 C35 1.286(6) . ?
O29 C35 1.251(6) . ?
N1 N2 1.370(6) . ?
N1 C3 1.349(6) . ?
N2 C1 1.338(7) . ?
N2 C6 1.482(6) . ?
N3 N4 1.369(5) . ?
N3 C9 1.340(7) . ?
N4 C7 1.355(7) . ?
N4 C12 1.463(6) . ?
N5 N6 1.358(7) . ?
N5 C15 1.351(7) . ?
N6 C13 1.351(8) . ?
N6 C18 1.474(7) . ?
C1 C2 1.387(7) . ?
C1 C4 1.493(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(8) . ?
C3 C5 1.482(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.389(8) . ?
C7 C10 1.475(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(8) . ?
C9 C11 1.491(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.380(11) . ?
C13 C16 1.493(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(10) . ?
C15 C17 1.488(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.505(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.502(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.498(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.488(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.496(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.519(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.509(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.494(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.509(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N7 C37 1.130(12) . ?
C37 C38 1.388(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 O12 C19 O13 1.1(7) . . . . ?
Mn1 O12 C19 C20 -179.7(4) . . . . ?
Mn1 O14 C21 O15 -11.7(6) . . . . ?
Mn1 O14 C21 C22 168.9(3) . . . . ?
Mn2 O13 C19 O12 -8.1(7) . . . . ?
Mn2 O13 C19 C20 172.7(4) . . . . ?
Mn2 O17 C23 O16 -4.5(9) . . . . ?
Mn2 O17 C23 C24 176.5(5) . . . . ?
Mn2 O18 C25 O19 -10.7(7) . . . . ?
Mn2 O18 C25 C26 167.9(3) . . . . ?
Mn3 O14 C21 O15 -139.1(4) . . . . ?
Mn3 O14 C21 C22 41.5(6) . . . . ?
Mn3 O19 C25 O18 12.2(7) . . . . ?
Mn3 O19 C25 C26 -166.5(3) . . . . ?
Mn3 O20 C27 O21 5.7(8) . . . . ?
Mn3 O20 C27 C28 -175.3(4) . . . . ?
Mn4 O1 C6 N2 16.7(5) . . . . ?
Mn4 O14 C21 O15 100.1(5) . . . . ?
Mn4 O14 C21 C22 -79.3(5) . . . . ?
Mn4 O16 C23 O17 -0.5(9) . . . . ?
Mn4 O16 C23 C24 178.5(5) . . . . ?
Mn4 N1 N2 C1 173.8(3) . . . . ?
Mn4 N1 N2 C6 -8.2(5) . . . . ?
Mn4 N1 C3 C2 -171.1(4) . . . . ?
Mn4 N1 C3 C5 11.4(9) . . . . ?
Mn5 O1 C6 N2 166.7(3) . . . . ?
Mn5 O3 C18 N6 -3.3(6) . . . . ?
Mn5 O22 C29 O23 17.2(8) . . . . ?
Mn5 O22 C29 C30 -160.7(4) . . . . ?
Mn5 N5 N6 C13 -179.8(6) . . . . ?
Mn5 N5 N6 C18 3.2(6) . . . . ?
Mn5 N5 C15 C14 178.1(6) . . . . ?
Mn5 N5 C15 C17 -7.4(10) . . . . ?
Mn6 O3 C18 N6 -160.5(3) . . . . ?
Mn6 O12 C19 O13 132.5(5) . . . . ?
Mn6 O12 C19 C20 -48.4(8) . . . . ?
Mn6 O24 C31 O25 12.0(7) . . . . ?
Mn6 O24 C31 C32 -167.6(4) . . . . ?
Mn6 O26 C33 O27 -17.7(7) . . . . ?
Mn6 O26 C33 C34 162.5(4) . . . . ?
Mn7 O2 C12 N4 -47.1(4) . . . . ?
Mn7 O15 C21 O14 1.2(8) . . . . ?
Mn7 O15 C21 C22 -179.4(3) . . . . ?
Mn7 O23 C29 O22 -43.8(9) . . . . ?
Mn7 O23 C29 C30 134.1(5) . . . . ?
Mn7 O25 C31 O24 43.1(7) . . . . ?
Mn7 O25 C31 C32 -137.3(4) . . . . ?
Mn7 N3 N4 C7 169.8(3) . . . . ?
Mn7 N3 N4 C12 -10.5(5) . . . . ?
Mn7 N3 C9 C8 -166.1(4) . . . . ?
Mn7 N3 C9 C11 13.5(9) . . . . ?
Mn8 O28 C35 O29 0.0(7) . . . . ?
Mn8 O28 C35 C36 -177.9(3) . . . . ?
Mn9 O21 C27 O20 -21.8(8) 2_666 . . . ?
Mn9 O21 C27 C28 159.2(4) 2_666 . . . ?
Mn9 O27 C33 O26 -31.7(7) . . . . ?
Mn9 O27 C33 C34 148.1(4) . . . . ?
Mn9 O29 C35 O28 -1.6(7) . . . . ?
Mn9 O29 C35 C36 176.2(3) . . . . ?
O1 Mn4 O5 Mn1 -101.69(19) . . . . ?
O1 Mn4 O5 Mn2 169.90(14) . . . . ?
O1 Mn4 O5 Mn5 3.40(15) . . . . ?
O3 Mn6 O6 Mn1 -97.90(16) . . . . ?
O3 Mn6 O6 Mn5 1.46(14) . . . . ?
O3 Mn6 O6 Mn7 122.79(17) . . . . ?
O4 Mn1 O11 Mn8 35.9(2) . . . 2_666 ?
O4 Mn1 O11 Mn8 -129.0(2) . . . . ?
O5 Mn2 O4 Mn1 13.74(14) . . . . ?
O5 Mn2 O4 Mn3 -95.68(14) . . . . ?
O6 Mn1 O11 Mn8 -148.8(2) . . . 2_666 ?
O6 Mn1 O11 Mn8 46.3(2) . . . . ?
O6 Mn6 O8 Mn8 -37.5(3) . . . . ?
O6 Mn6 O8 Mn9 164.7(2) . . . . ?
O7 Mn2 O4 Mn1 94.75(15) . . . . ?
O7 Mn2 O4 Mn3 -14.67(13) . . . . ?
O7 Mn3 O4 Mn1 -88.90(15) . . . . ?
O7 Mn3 O4 Mn2 14.79(14) . . . . ?
O7 Mn4 O5 Mn1 70.71(18) . . . . ?
O7 Mn4 O5 Mn2 -17.71(13) . . . . ?
O7 Mn4 O5 Mn5 175.79(14) . . . . ?
O8 Mn6 O6 Mn1 77.13(15) . . . . ?
O8 Mn6 O6 Mn5 176.48(13) . . . . ?
O8 Mn6 O6 Mn7 -62.18(16) . . . . ?
O8 Mn8 O11 Mn1 -11.8(2) . . . . ?
O8 Mn8 O11 Mn8 179.70(14) . . . 2_666 ?
O8 Mn9 O9 Mn3 160.0(2) . . . 2_666 ?
O8 Mn9 O9 Mn8 -15.57(14) . . . . ?
O9 Mn3 O4 Mn1 82.46(15) 2_666 . . . ?
O9 Mn3 O4 Mn2 -173.86(14) 2_666 . . . ?
O9 Mn9 O8 Mn6 179.6(2) . . . . ?
O9 Mn9 O8 Mn8 15.24(14) . . . . ?
O10 Mn9 O8 Mn6 -92.5(2) . . . . ?
O10 Mn9 O8 Mn8 103.14(14) . . . . ?
O10 Mn9 O9 Mn3 64.4(2) . . . 2_666 ?
O10 Mn9 O9 Mn8 -111.18(14) . . . . ?
O11 Mn8 O11 Mn1 168.5(3) 2_666 . . . ?
O11 Mn8 O11 Mn8 0.002(2) 2_666 . . 2_666 ?
O12 Mn1 O11 Mn8 123.3(2) . . . 2_666 ?
O12 Mn1 O11 Mn8 -41.6(2) . . . . ?
O12 Mn6 O6 Mn1 -12.40(13) . . . . ?
O12 Mn6 O6 Mn5 86.95(12) . . . . ?
O12 Mn6 O6 Mn7 -151.71(16) . . . . ?
O12 Mn6 O8 Mn8 44.7(3) . . . . ?
O12 Mn6 O8 Mn9 -113.0(2) . . . . ?
O13 Mn2 O4 Mn1 -79.43(16) . . . . ?
O13 Mn2 O4 Mn3 171.15(14) . . . . ?
O14 Mn1 O11 Mn8 145.7(2) . . . . ?
O14 Mn1 O11 Mn8 -49.4(2) . . . 2_666 ?
O14 Mn3 O4 Mn1 -4.84(13) . . . . ?
O14 Mn3 O4 Mn2 98.84(13) . . . . ?
O14 Mn4 O5 Mn1 -10.54(15) . . . . ?
O14 Mn4 O5 Mn2 -98.96(11) . . . . ?
O14 Mn4 O5 Mn5 94.54(13) . . . . ?
O16 Mn4 O5 Mn1 158.81(18) . . . . ?
O16 Mn4 O5 Mn2 70.40(13) . . . . ?
O16 Mn4 O5 Mn5 -96.10(15) . . . . ?
O18 Mn2 O4 Mn1 -172.37(16) . . . . ?
O18 Mn2 O4 Mn3 78.21(15) . . . . ?
O19 Mn3 O4 Mn1 178.11(14) . . . . ?
O19 Mn3 O4 Mn2 -78.21(14) . . . . ?
O21 Mn9 O9 Mn3 -21.8(2) 2_666 . . 2_666 ?
O21 Mn9 O9 Mn8 162.60(15) 2_666 . . . ?
O24 Mn6 O6 Mn1 174.07(14) . . . . ?
O24 Mn6 O6 Mn5 -86.57(13) . . . . ?
O24 Mn6 O6 Mn7 34.76(17) . . . . ?
O24 Mn6 O8 Mn8 -135.9(2) . . . . ?
O24 Mn6 O8 Mn9 66.3(2) . . . . ?
O26 Mn6 O6 Mn1 -52.6(7) . . . . ?
O26 Mn6 O6 Mn5 46.7(7) . . . . ?
O26 Mn6 O6 Mn7 168.1(6) . . . . ?
O26 Mn6 O8 Mn8 133.6(2) . . . . ?
O26 Mn6 O8 Mn9 -24.2(2) . . . . ?
O27 Mn9 O8 Mn6 -1.3(2) . . . . ?
O27 Mn9 O8 Mn8 -165.63(15) . . . . ?
O28 Mn8 O11 Mn1 79.1(2) . . . . ?
O28 Mn8 O11 Mn8 -89.41(14) . . . 2_666 ?
O29 Mn9 O8 Mn6 85.8(2) . . . . ?
O29 Mn9 O8 Mn8 -78.54(14) . . . . ?
O29 Mn9 O9 Mn3 -108.5(2) . . . 2_666 ?
O29 Mn9 O9 Mn8 75.94(14) . . . . ?
N1 Mn4 O5 Mn1 -75.5(7) . . . . ?
N1 Mn4 O5 Mn2 -163.9(6) . . . . ?
N1 Mn4 O5 Mn5 29.6(7) . . . . ?
N1 N2 C1 C2 0.6(6) . . . . ?
N1 N2 C1 C4 -178.9(5) . . . . ?
N1 N2 C6 O1 -4.6(6) . . . . ?
N2 N1 C3 C2 0.7(5) . . . . ?
N2 N1 C3 C5 -176.8(4) . . . . ?
N2 C1 C2 C3 -0.1(6) . . . . ?
N3 N4 C7 C8 -0.2(6) . . . . ?
N3 N4 C7 C10 179.3(5) . . . . ?
N3 N4 C12 O2 39.9(6) . . . . ?
N4 N3 C9 C8 -1.2(6) . . . . ?
N4 N3 C9 C11 178.4(5) . . . . ?
N4 C7 C8 C9 -0.5(6) . . . . ?
N5 N6 C13 C14 1.9(10) . . . . ?
N5 N6 C13 C16 -172.9(11) . . . . ?
N5 N6 C18 O3 -0.2(8) . . . . ?
N6 N5 C15 C14 1.6(7) . . . . ?
N6 N5 C15 C17 176.1(5) . . . . ?
N6 C13 C14 C15 -0.8(11) . . . . ?
C1 N2 C6 O1 172.9(5) . . . . ?
C1 C2 C3 N1 -0.4(6) . . . . ?
C1 C2 C3 C5 176.9(5) . . . . ?
C3 N1 N2 C1 -0.8(5) . . . . ?
C3 N1 N2 C6 177.2(4) . . . . ?
C4 C1 C2 C3 179.2(6) . . . . ?
C6 N2 C1 C2 -177.0(5) . . . . ?
C6 N2 C1 C4 3.5(9) . . . . ?
C7 N4 C12 O2 -140.4(5) . . . . ?
C7 C8 C9 N3 1.1(7) . . . . ?
C7 C8 C9 C11 -178.4(6) . . . . ?
C9 N3 N4 C7 0.9(6) . . . . ?
C9 N3 N4 C12 -179.4(4) . . . . ?
C10 C7 C8 C9 180.0(6) . . . . ?
C12 N4 C7 C8 -179.9(5) . . . . ?
C12 N4 C7 C10 -0.3(8) . . . . ?
C13 N6 C18 O3 -176.7(7) . . . . ?
C13 C14 C15 N5 -0.5(10) . . . . ?
C13 C14 C15 C17 -174.3(8) . . . . ?
C15 N5 N6 C13 -2.2(8) . . . . ?
C15 N5 N6 C18 -179.2(5) . . . . ?
C16 C13 C14 C15 173.0(14) . . . . ?
C18 N6 C13 C14 178.7(7) . . . . ?
C18 N6 C13 C16 3.9(15) . . . . ?
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
-1.0000 -0.0000 -2.0000 0.2669 0.0287 0.0534
1.0000 0.0000 2.0000 -0.2669 -0.0287 -0.0534
-1.0000 1.0000 0.0000 0.0415 -0.1019 -0.0431
1.0000 -1.0000 -0.0000 -0.0415 0.1019 0.0431
-2.0000 0.0000 1.0000 0.0635 -0.1751 0.1379
2.0000 -0.0000 -1.0000 -0.0635 0.1751 -0.1379
-0.0000 -2.0000 1.0000 -0.0195 0.0287 0.2241
0.0000 2.0000 -1.0000 0.0195 -0.0287 -0.2241
-1.0000 0.0000 1.0000 -0.0153 -0.1108 0.0720
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.386 0.886 0.000 350.0 52.2 '2.5 acetonitrile'
