#------------------------------------------------------------------------------
#$Date: 2019-11-26 01:41:52 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242304 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/23/4132308.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_4132308
loop_
_publ_author_name
'Huxley, Michael T.'
'Burgun, Alexandre'
'Ghodrati, Hanieh'
'Coghlan, Campbell J.'
'Lemieux, Anthony'
'Champness, Neil R.'
'Huang, David M.'
'Doonan, Christian J.'
'Sumby, Christopher J.'
_publ_section_title
;
 Protecting-Group-Free Site-Selective Reactions in a Metal-Organic
 Framework Reaction Vessel.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6416
_journal_page_last               6425
_journal_paper_doi               10.1021/jacs.8b02896
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C53 H49.5 Mn2 N7.5 O10.5'
_chemical_formula_weight         1069.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 96.43(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.403(3)
_cell_length_b                   33.488(7)
_cell_length_c                   12.991(3)
_cell_measurement_reflns_used    74869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.003
_cell_measurement_theta_min      1.652
_cell_volume                     5362(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            74869
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.003
_diffrn_reflns_theta_min         1.652
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       plate
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.010
_platon_squeeze_details
;
In order to subtract the contribution from the disordered 
solvent (toluene; one toluene molecule was located and 
refined), the SQUEEZE command was applied, 
which gave a new HKL file. The number of located electrons is 
266 which equates to approximately 2 toluene molecules 
per unit cell and 0.5 per asymmetric unit. This has been
added to the reported formula.
;
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9923
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0787
_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)+(0.1014P)²+20.4193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2085
_refine_ls_wR_factor_ref         0.2147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8475
_reflns_number_total             9923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b02896_si_001.cif
_cod_data_source_block           MnMOF[Mn(CO)3(DMT)]
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5361.9(19)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C53 H49.50 Mn2 N7.50 O10.50'
_cod_database_code               4132308
_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_min   0.815
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2014/6
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Mn01 Mn 1.20079(5) 0.43082(2) 0.10499(4) 0.01656(17) Uani 1 1 d . . .
C1 C 1.2927(3) 0.35047(12) 0.2340(3) 0.0204(8) Uani 1 1 d . . .
H1A H 1.3169 0.3248 0.2668 0.024 Uiso 1 1 calc R U .
H1B H 1.2356 0.3446 0.1765 0.024 Uiso 1 1 calc R U .
Mn02 Mn 1.0000 0.5000 0.0000 0.0178(2) Uani 1 2 d S . P
N2 N 1.3830(3) 0.36957(10) 0.1934(2) 0.0184(7) Uani 1 1 d . . .
Mn03 Mn 0.29722(15) 0.2500 -0.16219(15) 0.0692(5) Uani 1 2 d S T P
C3 C 1.4913(3) 0.36496(13) 0.2197(3) 0.0228(8) Uani 1 1 d . . .
C4 C 1.5419(3) 0.39238(12) 0.1608(3) 0.0215(8) Uani 1 1 d . . .
C5 C 1.4569(3) 0.41344(12) 0.1030(3) 0.0199(8) Uani 1 1 d . . .
N6 N 1.3614(3) 0.39944(10) 0.1225(2) 0.0186(7) Uani 1 1 d . . .
C7 C 1.5363(4) 0.33752(17) 0.3023(4) 0.0438(13) Uani 1 1 d . . .
H7A H 1.5088 0.3449 0.3676 0.066 Uiso 1 1 calc R U .
H7B H 1.6156 0.3393 0.3105 0.066 Uiso 1 1 calc R U .
H7C H 1.5143 0.3101 0.2839 0.066 Uiso 1 1 calc R U .
C8 C 1.4656(4) 0.44696(13) 0.0282(3) 0.0268(9) Uani 1 1 d . . .
H8A H 1.3987 0.4485 -0.0195 0.040 Uiso 1 1 calc R U .
H8B H 1.5272 0.4422 -0.0111 0.040 Uiso 1 1 calc R U .
H8C H 1.4765 0.4721 0.0664 0.040 Uiso 1 1 calc R U .
C9 C 1.6593(4) 0.39711(13) 0.1564(3) 0.0272(9) Uani 1 1 d . . .
C10 C 1.7237(4) 0.36418(14) 0.1400(4) 0.0294(10) Uani 1 1 d . . .
H10 H 1.6923 0.3383 0.1359 0.035 Uiso 1 1 calc R U .
C11 C 1.8335(4) 0.36877(14) 0.1296(4) 0.0299(10) Uani 1 1 d . . .
H11 H 1.8767 0.3460 0.1190 0.036 Uiso 1 1 calc R U .
C12 C 1.8799(3) 0.40644(13) 0.1347(3) 0.0248(9) Uani 1 1 d . . .
C13 C 1.8175(4) 0.43967(13) 0.1546(3) 0.0255(9) Uani 1 1 d . . .
H13 H 1.8499 0.4654 0.1616 0.031 Uiso 1 1 calc R U .
C14 C 1.7066(4) 0.43496(14) 0.1642(3) 0.0272(9) Uani 1 1 d . . .
H14 H 1.6637 0.4576 0.1762 0.033 Uiso 1 1 calc R U .
N15 N 1.2485(3) 0.37564(10) 0.3095(2) 0.0183(7) Uani 1 1 d . . .
N16 N 1.2041(3) 0.41133(10) 0.2773(2) 0.0212(7) Uani 1 1 d . . .
C17 C 1.1718(4) 0.42842(13) 0.3612(3) 0.0230(9) Uani 1 1 d . . .
C18 C 1.1947(3) 0.40327(13) 0.4490(3) 0.0232(9) Uani 1 1 d . . .
C19 C 1.2441(4) 0.36972(13) 0.4130(3) 0.0244(9) Uani 1 1 d . . .
C20 C 1.2831(5) 0.33263(16) 0.4676(4) 0.0454(14) Uani 1 1 d . . .
H20A H 1.2616 0.3095 0.4240 0.068 Uiso 1 1 calc R U .
H20B H 1.2512 0.3305 0.5331 0.068 Uiso 1 1 calc R U .
H20C H 1.3624 0.3334 0.4818 0.068 Uiso 1 1 calc R U .
C21 C 1.1192(5) 0.46880(15) 0.3550(3) 0.0390(13) Uani 1 1 d . . .
H21A H 1.1433 0.4837 0.2968 0.059 Uiso 1 1 calc R U .
H21B H 1.1398 0.4834 0.4196 0.059 Uiso 1 1 calc R U .
H21C H 1.0402 0.4657 0.3444 0.059 Uiso 1 1 calc R U .
C22 C 1.1783(4) 0.41240(13) 0.5564(3) 0.0246(9) Uani 1 1 d . . .
C23 C 1.0825(4) 0.43034(15) 0.5811(3) 0.0310(10) Uani 1 1 d . . .
H23 H 1.0253 0.4357 0.5280 0.037 Uiso 1 1 calc R U .
C24 C 1.0709(4) 0.44028(15) 0.6829(3) 0.0298(10) Uani 1 1 d . . .
H24 H 1.0057 0.4525 0.6989 0.036 Uiso 1 1 calc R U .
C25 C 1.1539(4) 0.43255(13) 0.7622(3) 0.0242(9) Uani 1 1 d . . .
C26 C 1.2478(4) 0.41406(16) 0.7380(3) 0.0347(11) Uani 1 1 d . . .
H26 H 1.3042 0.4082 0.7915 0.042 Uiso 1 1 calc R U .
C27 C 1.2600(4) 0.40409(16) 0.6361(3) 0.0352(11) Uani 1 1 d . . .
H27 H 1.3248 0.3915 0.6206 0.042 Uiso 1 1 calc R U .
O28 O 1.0556(2) 0.38271(9) 0.1037(2) 0.0263(6) Uani 1 1 d . . .
C29 C 0.9950(4) 0.41228(13) 0.1144(3) 0.0244(9) Uani 1 1 d . . .
O30 O 1.0307(2) 0.44796(9) 0.1087(2) 0.0221(6) Uani 1 1 d . . .
O31 O 0.9375(3) 0.53323(11) 0.1172(2) 0.0370(8) Uani 1 1 d . . .
C32 C 0.8608(4) 0.55611(13) 0.1280(3) 0.0239(9) Uani 1 1 d . . .
O33 O 0.7957(3) 0.57112(10) 0.0567(2) 0.0280(7) Uani 1 1 d . . .
O34 O 0.8459(3) 0.47683(10) -0.0587(3) 0.0378(8) Uani 1 1 d . . .
C35 C 0.7647(3) 0.48166(13) -0.1220(3) 0.0232(9) Uani 1 1 d . . .
O36 O 0.7281(2) 0.51520(9) -0.1553(2) 0.0271(7) Uani 1 1 d . . .
C37 C 0.4144(6) 0.2500 -0.3720(6) 0.0380(17) Uani 1 2 d S T P
H37A H 0.4554 0.2500 -0.4332 0.046 Uiso 1 2 calc R U P
H37B H 0.3361 0.2500 -0.3970 0.046 Uiso 1 2 calc R U P
N38 N 0.4408(4) 0.28559(11) -0.3113(3) 0.0357(10) Uani 1 1 d . . .
C39 C 0.5162(4) 0.31426(13) -0.3261(4) 0.0339(11) Uani 1 1 d . . .
C40 C 0.5109(4) 0.34138(13) -0.2465(4) 0.0347(11) Uani 1 1 d . . .
C41 C 0.4354(5) 0.32688(14) -0.1851(4) 0.0390(12) Uani 1 1 d . . .
N42 N 0.3919(4) 0.29246(12) -0.2238(4) 0.0408(10) Uani 1 1 d . . .
C43 C 0.4054(6) 0.34488(17) -0.0861(5) 0.0584(17) Uani 1 1 d . . .
H43A H 0.3292 0.3533 -0.0957 0.088 Uiso 1 1 calc R U .
H43B H 0.4516 0.3681 -0.0677 0.088 Uiso 1 1 calc R U .
H43C H 0.4159 0.3250 -0.0305 0.088 Uiso 1 1 calc R U .
C44 C 0.5892(5) 0.31233(17) -0.4084(4) 0.0439(13) Uani 1 1 d . . .
H44A H 0.6433 0.2913 -0.3919 0.066 Uiso 1 1 calc R U .
H44B H 0.6261 0.3381 -0.4130 0.066 Uiso 1 1 calc R U .
H44C H 0.5467 0.3064 -0.4748 0.066 Uiso 1 1 calc R U .
C45 C 0.5799(4) 0.37746(13) -0.2230(4) 0.0351(11) Uani 1 1 d . . .
C46 C 0.5617(5) 0.41317(16) -0.2732(5) 0.0479(15) Uani 1 1 d . . .
H46 H 0.5075 0.4147 -0.3309 0.057 Uiso 1 1 calc R U .
C47 C 0.6206(5) 0.44708(15) -0.2420(4) 0.0428(13) Uani 1 1 d . . .
H47 H 0.6048 0.4717 -0.2768 0.051 Uiso 1 1 calc R U .
C48 C 0.7012(4) 0.44525(13) -0.1612(3) 0.0252(9) Uani 1 1 d . . .
C49 C 0.7222(5) 0.40902(15) -0.1112(4) 0.0443(14) Uani 1 1 d . . .
H49 H 0.7789 0.4071 -0.0558 0.053 Uiso 1 1 calc R U .
C50 C 0.6612(5) 0.37585(16) -0.1418(4) 0.0475(14) Uani 1 1 d . . .
H50 H 0.6755 0.3513 -0.1060 0.057 Uiso 1 1 calc R U .
C51 C 0.1998(10) 0.2500 -0.2654(13) 0.130(8) Uani 1 2 d DS T P
O52 O 0.1292(8) 0.2500 -0.3353(11) 0.141(5) Uani 1 2 d DS T P
C53 C 0.2162(9) 0.2139(3) -0.1041(11) 0.119(4) Uani 1 1 d D . .
O54 O 0.1548(8) 0.1929(3) -0.0710(10) 0.181(5) Uani 1 1 d D . .
N55 N 0.4123(10) 0.2500 -0.0321(7) 0.079(3) Uani 1 2 d S T P
C56 C 0.5224(9) 0.2500 -0.0054(9) 0.063(3) Uani 1 2 d DS T P
C57 C 0.5493(15) 0.2500 0.0964(9) 0.091(5) Uani 1 2 d S T P
N58 N 0.4468(17) 0.2500 0.1425(10) 0.135(6) Uani 1 2 d S T P
N59 N 0.3698(12) 0.2500 0.0623(9) 0.099(4) Uani 1 2 d S T P
C60 C 0.6571(15) 0.2500 0.1648(10) 0.093(5) Uani 1 2 d S T P
O61 O 0.7403(17) 0.2500 0.1273(15) 0.218(9) Uani 1 2 d S T P
O62 O 0.6454(11) 0.2500 0.2624(7) 0.126(4) Uani 1 2 d DS T P
C63 C 0.7613(17) 0.2500 0.3257(18) 0.195(13) Uani 1 2 d DS T P
H63A H 0.7872 0.2225 0.3352 0.293 Uiso 0.5 1 calc R U P
H63B H 0.7571 0.2623 0.3936 0.293 Uiso 0.5 1 calc R U P
H63C H 0.8116 0.2652 0.2878 0.293 Uiso 0.5 1 calc R U P
C64 C 0.6035(8) 0.2500 -0.0775(9) 0.066(3) Uani 1 2 d DS T P
O65 O 0.627(3) 0.2354(6) -0.1569(14) 0.448(18) Uani 1 1 d D U .
O66 O 0.6801(17) 0.2786(5) -0.0453(17) 0.437(19) Uani 1 1 d D U .
C67 C 0.805(2) 0.273(2) -0.056(6) 0.85(8) Uani 1 1 d D U .
H67A H 0.8451 0.2967 -0.0285 1.272 Uiso 1 1 calc R U .
H67B H 0.8323 0.2494 -0.0165 1.272 Uiso 2 2 calc R U .
H67C H 0.8155 0.2695 -0.1290 1.272 Uiso 1 1 calc R U .
C68 C 1.1888(10) 0.6092(4) 0.5672(8) 0.108(4) Uani 1 1 d . . .
H68 H 1.2144 0.5973 0.6316 0.130 Uiso 1 1 calc R U .
C69 C 1.2193(7) 0.5928(3) 0.4700(7) 0.088(3) Uani 1 1 d . . .
H69 H 1.2657 0.5702 0.4694 0.106 Uiso 1 1 calc R U .
C70 C 1.1780(6) 0.6113(3) 0.3796(6) 0.073(2) Uani 1 1 d . . .
H70 H 1.1975 0.6012 0.3159 0.088 Uiso 1 1 calc R U .
C71 C 1.1090(9) 0.6442(3) 0.3770(8) 0.096(3) Uani 1 1 d . . .
C72 C 1.0823(12) 0.6595(4) 0.4700(10) 0.127(4) Uani 1 1 d . . .
H72 H 1.0360 0.6820 0.4703 0.152 Uiso 1 1 calc R U .
C73 C 1.1239(12) 0.6416(4) 0.5640(9) 0.132(5) Uani 1 1 d . . .
H73 H 1.1057 0.6526 0.6272 0.159 Uiso 1 1 calc R U .
C74 C 1.0569(12) 0.6618(4) 0.2745(10) 0.146(5) Uani 1 1 d . . .
H74A H 0.9785 0.6644 0.2767 0.219 Uiso 1 1 calc R U .
H74B H 1.0707 0.6441 0.2174 0.219 Uiso 1 1 calc R U .
H74C H 1.0882 0.6882 0.2640 0.219 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 0.0033 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'
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'
Mn Mn 0.3368 0.7283 '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
O36 Mn01 O33 106.49(13) 3_765 3_765
O36 Mn01 O30 98.09(12) 3_765 .
O33 Mn01 O30 99.07(12) 3_765 .
O36 Mn01 N6 91.98(12) 3_765 .
O33 Mn01 N6 88.21(12) 3_765 .
O30 Mn01 N6 165.30(12) . .
O36 Mn01 N16 88.88(12) 3_765 .
O33 Mn01 N16 161.82(13) 3_765 .
O30 Mn01 N16 88.03(12) . .
N6 Mn01 N16 81.46(12) . .
O36 Mn01 O28 150.46(12) 3_765 .
O33 Mn01 O28 94.08(12) 3_765 .
O30 Mn01 O28 57.04(11) . .
N6 Mn01 O28 109.98(11) . .
N16 Mn01 O28 75.68(12) . .
N2 C1 N15 111.0(3) . .
N2 C1 H1A 109.4 . .
N15 C1 H1A 109.4 . .
N2 C1 H1B 109.4 . .
N15 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
O31 Mn02 O31 180.0 . 3_765
O31 Mn02 O34 93.66(15) . .
O31 Mn02 O34 86.34(15) 3_765 .
O31 Mn02 O34 86.34(15) . 3_765
O31 Mn02 O34 93.66(15) 3_765 3_765
O34 Mn02 O34 180.00(17) . 3_765
O31 Mn02 O30 90.33(12) . .
O31 Mn02 O30 89.67(12) 3_765 .
O34 Mn02 O30 91.42(11) . .
O34 Mn02 O30 88.58(11) 3_765 .
O31 Mn02 O30 89.68(12) . 3_765
O31 Mn02 O30 90.33(12) 3_765 3_765
O34 Mn02 O30 88.58(11) . 3_765
O34 Mn02 O30 91.42(11) 3_765 3_765
O30 Mn02 O30 180.0 . 3_765
C3 N2 N6 111.5(3) . .
C3 N2 C1 130.2(3) . .
N6 N2 C1 118.1(3) . .
C51 Mn03 C53 87.1(6) . 4_565
C51 Mn03 C53 87.1(6) . .
C53 Mn03 C53 84.8(7) 4_565 .
C51 Mn03 N42 94.5(4) . 4_565
C53 Mn03 N42 177.9(5) 4_565 4_565
C53 Mn03 N42 93.9(3) . 4_565
C51 Mn03 N42 94.5(4) . .
C53 Mn03 N42 94.0(3) 4_565 .
C53 Mn03 N42 177.9(5) . .
N42 Mn03 N42 87.2(2) 4_565 .
C51 Mn03 N55 177.9(6) . .
C53 Mn03 N55 91.4(5) 4_565 .
C53 Mn03 N55 91.4(5) . .
N42 Mn03 N55 87.0(3) 4_565 .
N42 Mn03 N55 87.0(3) . .
N2 C3 C4 106.3(3) . .
N2 C3 C7 122.5(4) . .
C4 C3 C7 131.0(4) . .
C3 C4 C5 105.5(4) . .
C3 C4 C9 127.0(4) . .
C5 C4 C9 127.5(4) . .
N6 C5 C4 110.6(4) . .
N6 C5 C8 121.4(4) . .
C4 C5 C8 128.0(4) . .
C5 N6 N2 106.1(3) . .
C5 N6 Mn01 128.2(3) . .
N2 N6 Mn01 121.1(2) . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C14 119.1(4) . .
C10 C9 C4 120.5(4) . .
C14 C9 C4 120.3(4) . .
C9 C10 C11 120.8(4) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C12 C11 C10 120.1(4) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.0(4) . .
C11 C12 C29 120.7(4) . 1_655
C13 C12 C29 119.3(4) . 1_655
C12 C13 C14 119.7(4) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C9 C14 C13 120.3(4) . .
C9 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
N16 N15 C19 111.8(3) . .
N16 N15 C1 118.2(3) . .
C19 N15 C1 130.0(3) . .
C17 N16 N15 105.9(3) . .
C17 N16 Mn01 133.8(3) . .
N15 N16 Mn01 120.3(2) . .
N16 C17 C18 110.5(4) . .
N16 C17 C21 120.8(4) . .
C18 C17 C21 128.7(4) . .
C19 C18 C17 105.5(3) . .
C19 C18 C22 127.2(4) . .
C17 C18 C22 127.2(4) . .
N15 C19 C18 106.3(3) . .
N15 C19 C20 123.0(4) . .
C18 C19 C20 130.6(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C21 H21A 109.5 . .
C17 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C17 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C27 C22 C23 118.7(4) . .
C27 C22 C18 119.9(4) . .
C23 C22 C18 121.4(4) . .
C24 C23 C22 120.2(4) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C25 120.9(4) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C26 C25 C24 119.0(4) . .
C26 C25 C32 121.4(4) . 3_766
C24 C25 C32 119.6(4) . 3_766
C25 C26 C27 120.4(4) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C26 C27 C22 120.8(4) . .
C26 C27 H27 119.6 . .
C22 C27 H27 119.6 . .
C29 O28 Mn01 85.9(3) . .
O28 C29 O30 120.9(4) . .
O28 C29 C12 120.7(4) . 1_455
O30 C29 C12 118.4(4) . 1_455
C29 O30 Mn01 95.6(3) . .
C29 O30 Mn02 136.5(2) . .
Mn01 O30 Mn02 106.55(12) . .
C32 O31 Mn02 139.2(3) . .
O31 C32 O33 126.7(4) . .
O31 C32 C25 116.0(4) . 3_766
O33 C32 C25 117.3(4) . 3_766
C32 O33 Mn01 129.5(3) . 3_765
C35 O34 Mn02 145.5(3) . .
O34 C35 O36 125.1(4) . .
O34 C35 C48 118.3(4) . .
O36 C35 C48 116.6(3) . .
C35 O36 Mn01 122.6(3) . 3_765
N38 C37 N38 111.0(6) . 4_565
N38 C37 H37A 109.4 . .
N38 C37 H37A 109.4 4_565 .
N38 C37 H37B 109.4 . .
N38 C37 H37B 109.4 4_565 .
H37A C37 H37B 108.0 . .
N42 N38 C39 111.9(4) . .
N42 N38 C37 119.8(5) . .
C39 N38 C37 128.2(5) . .
N38 C39 C40 105.4(5) . .
N38 C39 C44 123.7(4) . .
C40 C39 C44 130.8(5) . .
C39 C40 C41 107.0(4) . .
C39 C40 C45 127.6(5) . .
C41 C40 C45 125.2(5) . .
N42 C41 C40 110.7(5) . .
N42 C41 C43 122.4(5) . .
C40 C41 C43 126.8(5) . .
C41 N42 N38 104.9(4) . .
C41 N42 Mn03 131.9(4) . .
N38 N42 Mn03 122.1(3) . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C39 C44 H44A 109.5 . .
C39 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C39 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 C50 117.9(4) . .
C46 C45 C40 123.3(4) . .
C50 C45 C40 118.6(4) . .
C45 C46 C47 121.5(5) . .
C45 C46 H46 119.3 . .
C47 C46 H46 119.3 . .
C48 C47 C46 120.3(5) . .
C48 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C47 C48 C49 118.8(4) . .
C47 C48 C35 122.1(4) . .
C49 C48 C35 119.1(4) . .
C50 C49 C48 120.2(4) . .
C50 C49 H49 119.9 . .
C48 C49 H49 119.9 . .
C45 C50 C49 121.4(5) . .
C45 C50 H50 119.3 . .
C49 C50 H50 119.3 . .
O52 C51 Mn03 177.8(13) . .
O54 C53 Mn03 173.0(12) . .
C56 N55 N59 104.0(10) . .
C56 N55 Mn03 141.0(8) . .
N59 N55 Mn03 115.0(10) . .
C57 C56 N55 112.6(12) . .
C57 C56 C64 121.9(12) . .
N55 C56 C64 125.5(10) . .
C56 C57 N58 105.9(14) . .
C56 C57 C60 133.5(14) . .
N58 C57 C60 120.6(12) . .
N59 N58 C57 105.0(11) . .
N58 N59 N55 112.4(13) . .
O61 C60 O62 126.9(17) . .
O61 C60 C57 120.5(16) . .
O62 C60 C57 112.6(16) . .
C60 O62 C63 108.4(16) . .
O62 C63 H63A 109.5 . .
O62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
O62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O65 C64 O65 47.7(19) 4_565 .
O65 C64 O66 75.8(15) 4_565 .
O65 C64 O66 108.4(17) . .
O65 C64 O66 108.4(17) 4_565 4_565
O65 C64 O66 75.8(15) . 4_565
O66 C64 O66 87.8(17) . 4_565
O65 C64 C56 143.5(16) 4_565 .
O65 C64 C56 143.5(16) . .
O66 C64 C56 108.0(13) . .
O66 C64 C56 108.0(13) 4_565 .
O65 O65 C64 66.1(10) 4_565 .
O65 O65 O66 107.1(9) 4_565 4_565
C64 O65 O66 57.0(11) . 4_565
C64 O66 C67 123(3) . .
C64 O66 O65 47.1(8) . 4_565
C67 O66 O65 101(3) . 4_565
O66 C67 H67A 109.5 . .
O66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
O66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C73 C68 C69 119.1(10) . .
C73 C68 H68 120.4 . .
C69 C68 H68 120.4 . .
C70 C69 C68 117.3(10) . .
C70 C69 H69 121.4 . .
C68 C69 H69 121.4 . .
C69 C70 C71 123.1(9) . .
C69 C70 H70 118.4 . .
C71 C70 H70 118.4 . .
C72 C71 C70 118.5(10) . .
C72 C71 C74 119.9(11) . .
C70 C71 C74 121.6(10) . .
C71 C72 C73 120.0(12) . .
C71 C72 H72 120.0 . .
C73 C72 H72 120.0 . .
C68 C73 C72 122.0(12) . .
C68 C73 H73 119.0 . .
C72 C73 H73 119.0 . .
C71 C74 H74A 109.5 . .
C71 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C71 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn01 O36 2.084(3) 3_765
Mn01 O33 2.107(3) 3_765
Mn01 O30 2.192(3) .
Mn01 N6 2.241(3) .
Mn01 N16 2.327(3) .
Mn01 O28 2.415(3) .
C1 N2 1.439(5) .
C1 N15 1.448(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
Mn02 O31 2.103(3) .
Mn02 O31 2.103(3) 3_765
Mn02 O34 2.124(3) .
Mn02 O34 2.124(3) 3_765
Mn02 O30 2.249(3) .
Mn02 O30 2.249(3) 3_765
N2 C3 1.358(5) .
N2 N6 1.366(4) .
Mn03 C51 1.702(15) .
Mn03 C53 1.791(9) 4_565
Mn03 C53 1.791(9) .
Mn03 N42 2.062(5) 4_565
Mn03 N42 2.062(5) .
Mn03 N55 2.087(11) .
C3 C4 1.389(6) .
C3 C7 1.474(6) .
C4 C5 1.413(6) .
C4 C9 1.472(6) .
C5 N6 1.324(5) .
C5 C8 1.496(5) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.392(6) .
C9 C14 1.396(6) .
C10 C11 1.392(7) .
C10 H10 0.9500 .
C11 C12 1.385(6) .
C11 H11 0.9500 .
C12 C13 1.396(6) .
C12 C29 1.494(6) 1_655
C13 C14 1.403(6) .
C13 H13 0.9500 .
C14 H14 0.9500 .
N15 N16 1.362(5) .
N15 C19 1.366(5) .
N16 C17 1.332(5) .
C17 C18 1.421(6) .
C17 C21 1.499(6) .
C18 C19 1.386(6) .
C18 C22 1.465(5) .
C19 C20 1.484(6) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.394(6) .
C22 C23 1.400(6) .
C23 C24 1.386(6) .
C23 H23 0.9500 .
C24 C25 1.396(6) .
C24 H24 0.9500 .
C25 C26 1.386(6) .
C25 C32 1.507(5) 3_766
C26 C27 1.390(6) .
C26 H26 0.9500 .
C27 H27 0.9500 .
O28 C29 1.260(5) .
C29 O30 1.279(5) .
C29 C12 1.494(6) 1_455
O31 C32 1.242(5) .
C32 O33 1.263(5) .
C32 C25 1.508(5) 3_766
O33 Mn01 2.107(3) 3_765
O34 C35 1.238(5) .
C35 O36 1.269(5) .
C35 C48 1.508(6) .
O36 Mn01 2.084(3) 3_765
C37 N38 1.446(6) .
C37 N38 1.446(6) 4_565
C37 H37A 0.9900 .
C37 H37B 0.9900 .
N38 N42 1.367(6) .
N38 C39 1.369(6) .
C39 C40 1.383(7) .
C39 C44 1.478(8) .
C40 C41 1.385(8) .
C40 C45 1.493(6) .
C41 N42 1.346(6) .
C41 C43 1.504(8) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.369(7) .
C45 C50 1.376(7) .
C46 C47 1.386(7) .
C46 H46 0.9500 .
C47 C48 1.368(6) .
C47 H47 0.9500 .
C48 C49 1.387(6) .
C49 C50 1.377(7) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 O52 1.189(13) .
C53 O54 1.155(10) .
N55 C56 1.370(15) .
N55 N59 1.388(13) .
C56 C57 1.328(16) .
C56 C64 1.449(13) .
C57 N58 1.46(2) .
C57 C60 1.52(2) .
N58 N59 1.332(19) .
C60 O61 1.19(2) .
C60 O62 1.292(17) .
O62 C63 1.575(15) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 O65 1.205(15) 4_565
C64 O65 1.205(15) .
C64 O66 1.380(15) .
C64 O66 1.380(15) 4_565
O65 O65 0.97(4) 4_565
O65 O66 1.59(2) 4_565
O66 C67 1.583(19) .
O66 O65 1.59(2) 4_565
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 C73 1.346(16) .
C68 C69 1.466(15) .
C68 H68 0.9500 .
C69 C70 1.375(11) .
C69 H69 0.9500 .
C70 C71 1.394(13) .
C70 H70 0.9500 .
C71 C72 1.386(15) .
C71 C74 1.531(15) .
C72 C73 1.405(17) .
C72 H72 0.9500 .
C73 H73 0.9500 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.100 0.250 0.260 173 67 ' '
2 -0.016 0.250 0.832 11 3 ' '
3 -0.101 0.750 0.740 173 67 ' '
4 0.016 0.750 0.168 10 3 ' '
5 0.156 0.750 0.390 24 5 ' '
6 0.500 0.500 0.500 233 58 ' '
7 0.500 1.000 0.500 233 58 ' '
8 0.844 0.250 0.610 24 5 ' '
