#------------------------------------------------------------------------------
#$Date: 2019-11-26 01:41:52 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242304 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/23/4132309.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_4132309
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            'C52 H48 Mn2 N7.5 O8.5'
_chemical_formula_weight         1023.86
_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                 95.44(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.422(3)
_cell_length_b                   33.152(7)
_cell_length_c                   13.004(3)
_cell_measurement_reflns_used    86003
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      1.229
_cell_volume                     5331(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 0.985
_diffrn_measured_fraction_theta_max 0.984
_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  0.0475
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            86003
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.229
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       plate
_exptl_crystal_F_000             2122
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_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 
247 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         1.538
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         12237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0678
_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)+(0.0917P)²+11.5854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10399
_reflns_number_total             12237
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b02896_si_001.cif
_cod_data_source_block           MnMOF[Mn(CO)3(ET)]
_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        5331.1(19)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C52 H48 Mn2 N7.50 O8.50'
_cod_database_code               4132309
_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   0.878
_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 -0.20207(3) 0.56959(2) 0.89811(3) 0.01710(12) Uani 1 1 d . . .
Mn02 Mn 0.0000 0.5000 1.0000 0.01818(14) Uani 1 2 d S . P
Mn03 Mn 0.72418(8) 0.7500 1.17724(10) 0.0542(3) Uani 1 2 d S T P
O36 O 0.27041(18) 0.48575(7) 1.14805(18) 0.0261(5) Uani 1 1 d . . .
O30 O -0.03217(16) 0.55275(7) 0.89349(16) 0.0225(4) Uani 1 1 d . . .
O28 O -0.05748(17) 0.61848(7) 0.89905(18) 0.0272(5) Uani 1 1 d . . .
O33 O 0.20814(18) 0.42856(7) 0.94029(16) 0.0275(5) Uani 1 1 d . . .
O31 O 0.0697(2) 0.46824(8) 0.88319(18) 0.0346(6) Uani 1 1 d . . .
O34 O 0.14919(19) 0.52592(8) 1.0617(2) 0.0342(6) Uani 1 1 d . . .
N6 N -0.2036(2) 0.58920(7) 0.72608(19) 0.0211(5) Uani 1 1 d . . .
N15 N -0.38320(19) 0.63183(7) 0.81069(19) 0.0196(5) Uani 1 1 d . . .
N2 N -0.2464(2) 0.62545(7) 0.69390(19) 0.0199(5) Uani 1 1 d . . .
N16 N -0.36239(19) 0.60091(7) 0.87947(18) 0.0187(5) Uani 1 1 d . . .
N38 N 0.5650(3) 0.71411(8) 1.3166(2) 0.0335(6) Uani 1 1 d . . .
N42 N 0.6194(3) 0.70729(9) 1.2317(3) 0.0376(7) Uani 1 1 d . . .
C1 C -0.2910(2) 0.65094(9) 0.7704(2) 0.0210(6) Uani 1 1 d . . .
H1A H -0.2346 0.6563 0.8278 0.025 Uiso 1 1 calc R U .
H1B H -0.3135 0.6771 0.7385 0.025 Uiso 1 1 calc R U .
C19 C -0.4902(2) 0.63740(9) 0.7861(2) 0.0238(6) Uani 1 1 d . . .
C48 C 0.2984(2) 0.55605(9) 1.1580(2) 0.0237(6) Uani 1 1 d . . .
C18 C -0.5425(2) 0.60940(9) 0.8432(2) 0.0225(6) Uani 1 1 d . . .
C25 C -0.8813(2) 0.59488(10) 0.8684(2) 0.0240(6) Uani 1 1 d . . .
C32 C 0.1441(3) 0.44420(9) 0.8704(2) 0.0232(6) Uani 1 1 d . . .
C3 C -0.2425(2) 0.63120(10) 0.5910(2) 0.0239(6) Uani 1 1 d . . .
C17 C -0.4596(2) 0.58698(9) 0.8988(2) 0.0214(6) Uani 1 1 d . . .
C22 C -0.6603(2) 0.60473(10) 0.8474(2) 0.0249(6) Uani 1 1 d . . .
C26 C -0.8350(3) 0.63323(10) 0.8740(3) 0.0288(7) Uani 1 1 d . . .
H26 H -0.8785 0.6561 0.8850 0.035 Uiso 1 1 calc R U .
C23 C -0.7082(3) 0.56653(10) 0.8387(3) 0.0279(6) Uani 1 1 d . . .
H23 H -0.6653 0.5437 0.8261 0.033 Uiso 1 1 calc R U .
C35 C 0.2334(2) 0.51986(9) 1.1197(2) 0.0221(6) Uani 1 1 d . . .
C29 C 0.0031(2) 0.58893(10) 0.8888(2) 0.0232(6) Uani 1 1 d . . .
C5 C -0.1707(3) 0.57193(9) 0.6421(2) 0.0235(6) Uani 1 1 d . . .
C21 C -0.4690(3) 0.55287(10) 0.9715(3) 0.0282(7) Uani 1 1 d . . .
H21A H -0.4760 0.5275 0.9327 0.042 Uiso 1 1 calc R U .
H21B H -0.5329 0.5568 1.0091 0.042 Uiso 1 1 calc R U .
H21C H -0.4042 0.5518 1.0207 0.042 Uiso 1 1 calc R U .
C24 C -0.8177(2) 0.56167(10) 0.8483(3) 0.0260(6) Uani 1 1 d . . .
H24 H -0.8495 0.5356 0.8411 0.031 Uiso 1 1 calc R U .
C12 C -0.1574(3) 0.56724(10) 0.2399(2) 0.0249(6) Uani 1 1 d . . .
C4 C -0.1943(2) 0.59725(10) 0.5549(2) 0.0225(6) Uani 1 1 d . . .
C9 C -0.1785(3) 0.58769(10) 0.4462(2) 0.0253(6) Uani 1 1 d . . .
C14 C -0.0842(3) 0.56942(12) 0.4189(3) 0.0319(7) Uani 1 1 d . . .
H14 H -0.0265 0.5640 0.4703 0.038 Uiso 1 1 calc R U .
C27 C -0.7258(2) 0.63804(10) 0.8636(3) 0.0272(6) Uani 1 1 d . . .
H27 H -0.6950 0.6643 0.8675 0.033 Uiso 1 1 calc R U .
C39 C 0.4873(3) 0.68589(10) 1.3264(3) 0.0322(7) Uani 1 1 d . . .
C20 C -0.5340(3) 0.66739(12) 0.7079(3) 0.0367(8) Uani 1 1 d . . .
H20A H -0.5245 0.6946 0.7365 0.055 Uiso 1 1 calc R U .
H20B H -0.6112 0.6622 0.6898 0.055 Uiso 1 1 calc R U .
H20C H -0.4954 0.6651 0.6459 0.055 Uiso 1 1 calc R U .
C37 C 0.5899(5) 0.7500 1.3774(4) 0.0365(11) Uani 1 2 d S T P
H37A H 0.6676 0.7500 1.4028 0.044 Uiso 1 2 calc R U P
H37B H 0.5474 0.7500 1.4381 0.044 Uiso 1 2 calc R U P
C47 C 0.3822(3) 0.55284(10) 1.2343(3) 0.0360(8) Uani 1 1 d . . .
H47 H 0.3982 0.5274 1.2661 0.043 Uiso 1 1 calc R U .
C41 C 0.5751(3) 0.67368(10) 1.1884(3) 0.0359(8) Uani 1 1 d . . .
C11 C -0.2503(3) 0.58596(12) 0.2664(3) 0.0341(8) Uani 1 1 d . . .
H11 H -0.3071 0.5919 0.2145 0.041 Uiso 1 1 calc R U .
C13 C -0.0746(3) 0.55911(11) 0.3164(2) 0.0299(7) Uani 1 1 d . . .
H13 H -0.0104 0.5463 0.2986 0.036 Uiso 1 1 calc R U .
C45 C 0.4240(3) 0.62346(10) 1.2194(3) 0.0317(7) Uani 1 1 d . . .
C40 C 0.4935(3) 0.65935(10) 1.2454(3) 0.0326(7) Uani 1 1 d . . .
C8 C -0.1201(3) 0.53098(11) 0.6479(3) 0.0370(8) Uani 1 1 d . . .
H8A H -0.0419 0.5335 0.6443 0.055 Uiso 1 1 calc R U .
H8B H -0.1513 0.5145 0.5901 0.055 Uiso 1 1 calc R U .
H8C H -0.1337 0.5181 0.7133 0.055 Uiso 1 1 calc R U .
O62 O 0.3441(5) 0.7500 0.7879(6) 0.0816(18) Uani 1 2 d S T P
C7 C -0.2811(4) 0.66902(12) 0.5372(3) 0.0415(9) Uani 1 1 d . . .
H7A H -0.3604 0.6691 0.5284 0.062 Uiso 1 1 calc R U .
H7B H -0.2531 0.6703 0.4693 0.062 Uiso 1 1 calc R U .
H7C H -0.2553 0.6924 0.5786 0.062 Uiso 1 1 calc R U .
C10 C -0.2611(3) 0.59618(12) 0.3686(3) 0.0333(8) Uani 1 1 d . . .
H10 H -0.3253 0.6091 0.3859 0.040 Uiso 1 1 calc R U .
O52 O 0.8792(5) 0.7500 1.3639(8) 0.112(3) Uani 1 2 d S T P
C43 C 0.6087(4) 0.65558(13) 1.0903(4) 0.0517(11) Uani 1 1 d . . .
H43A H 0.5947 0.6749 1.0336 0.078 Uiso 1 1 calc R U .
H43B H 0.5673 0.6309 1.0741 0.078 Uiso 1 1 calc R U .
H43C H 0.6861 0.6492 1.0992 0.078 Uiso 1 1 calc R U .
C46 C 0.4441(3) 0.58653(11) 1.2657(3) 0.0397(9) Uani 1 1 d . . .
H46 H 0.5009 0.5839 1.3196 0.048 Uiso 1 1 calc R U .
C49 C 0.2765(3) 0.59335(11) 1.1121(3) 0.0406(9) Uani 1 1 d . . .
H49 H 0.2183 0.5960 1.0596 0.049 Uiso 1 1 calc R U .
N55 N 0.6155(5) 0.7500 1.0446(5) 0.0593(15) Uani 1 2 d S T P
C44 C 0.4117(4) 0.68691(12) 1.4093(3) 0.0440(9) Uani 1 1 d . . .
H44A H 0.4514 0.6950 1.4748 0.066 Uiso 1 1 calc R U .
H44B H 0.3805 0.6600 1.4169 0.066 Uiso 1 1 calc R U .
H44C H 0.3537 0.7063 1.3906 0.066 Uiso 1 1 calc R U .
C50 C 0.3390(4) 0.62678(12) 1.1421(3) 0.0448(10) Uani 1 1 d . . .
H50 H 0.3236 0.6521 1.1097 0.054 Uiso 1 1 calc R U .
O61 O 0.2802(7) 0.7500 0.9429(8) 0.113(3) Uani 1 2 d S T P
C57 C 0.4692(7) 0.7500 0.9340(7) 0.0594(18) Uani 1 2 d S T P
N58 N 0.5582(7) 0.7500 0.8792(7) 0.078(2) Uani 1 2 d S T P
N59 N 0.6470(6) 0.7500 0.9501(6) 0.0665(17) Uani 1 2 d S T P
O54 O 0.8678(4) 0.80893(16) 1.0888(6) 0.130(2) Uani 1 1 d . . .
C60 C 0.3570(7) 0.7500 0.8896(7) 0.064(2) Uani 1 2 d S T P
C56 C 0.5044(6) 0.7500 1.0381(7) 0.0620(19) Uani 1 2 d S T P
H56 H 0.4605 0.7500 1.0941 0.074 Uiso 1 2 calc R U P
C51 C 0.8165(6) 0.7500 1.2904(9) 0.078(3) Uani 1 2 d S T P
C69 C -0.1814(5) 0.3919(2) 0.6169(5) 0.0707(15) Uani 1 1 d . . .
H69 H -0.1977 0.4020 0.6820 0.085 Uiso 1 1 calc R U .
C53 C 0.8089(5) 0.78738(18) 1.1238(7) 0.090(2) Uani 1 1 d . . .
C70 C -0.2266(6) 0.4111(3) 0.5311(6) 0.101(3) Uani 1 1 d . . .
H70 H -0.2732 0.4338 0.5333 0.122 Uiso 1 1 calc R U .
C68 C -0.1140(7) 0.3590(2) 0.6171(7) 0.096(2) Uani 1 1 d . . .
C63 C 0.2353(11) 0.7500 0.7288(13) 0.126(5) Uani 1 2 d S T P
H63A H 0.1945 0.7742 0.7472 0.151 Uiso 0.5 1 calc R U P
H63B H 0.1945 0.7258 0.7472 0.151 Uiso 0.5 1 calc R U P
C64 C 0.2468(14) 0.7500 0.6119(10) 0.133(5) Uani 1 2 d S T P
H64A H 0.2693 0.7232 0.5907 0.200 Uiso 0.5 1 calc R U P
H64B H 0.3012 0.7699 0.5964 0.200 Uiso 0.5 1 calc R U P
H64C H 0.1771 0.7569 0.5742 0.200 Uiso 0.5 1 calc R U P
C67 C -0.0876(10) 0.3431(3) 0.5255(9) 0.138(4) Uani 1 1 d . . .
H67 H -0.0404 0.3206 0.5252 0.166 Uiso 1 1 calc R U .
C65 C -0.1953(9) 0.3928(4) 0.4319(7) 0.128(4) Uani 1 1 d . . .
H65 H -0.2211 0.4042 0.3671 0.154 Uiso 1 1 calc R U .
C71 C -0.0609(11) 0.3406(4) 0.7219(11) 0.189(6) Uani 1 1 d . . .
H71A H -0.1030 0.3172 0.7408 0.284 Uiso 1 1 calc R U .
H71B H -0.0602 0.3610 0.7765 0.284 Uiso 1 1 calc R U .
H71C H 0.0134 0.3322 0.7134 0.284 Uiso 1 1 calc R U .
C66 C -0.1294(10) 0.3597(4) 0.4362(8) 0.137(4) Uani 1 1 d . . .
H66 H -0.1123 0.3479 0.3732 0.164 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 105.07(10) 3_567 3_567
O36 Mn01 O30 97.75(9) 3_567 .
O33 Mn01 O30 99.22(9) 3_567 .
O36 Mn01 N16 92.47(9) 3_567 .
O33 Mn01 N16 88.79(9) 3_567 .
O30 Mn01 N16 164.86(9) . .
O36 Mn01 N6 90.18(9) 3_567 .
O33 Mn01 N6 161.95(9) 3_567 .
O30 Mn01 N6 87.97(9) . .
N16 Mn01 N6 80.82(9) . .
O36 Mn01 O28 150.78(9) 3_567 .
O33 Mn01 O28 94.14(9) 3_567 .
O30 Mn01 O28 56.89(8) . .
N16 Mn01 O28 110.02(8) . .
N6 Mn01 O28 75.87(9) . .
O31 Mn02 O31 180.00(12) 3_567 .
O31 Mn02 O34 94.06(11) 3_567 3_567
O31 Mn02 O34 85.94(11) . 3_567
O31 Mn02 O34 85.94(11) 3_567 .
O31 Mn02 O34 94.06(11) . .
O34 Mn02 O34 180.00(13) 3_567 .
O31 Mn02 O30 90.34(9) 3_567 3_567
O31 Mn02 O30 89.67(9) . 3_567
O34 Mn02 O30 90.91(9) 3_567 3_567
O34 Mn02 O30 89.09(9) . 3_567
O31 Mn02 O30 89.66(9) 3_567 .
O31 Mn02 O30 90.33(9) . .
O34 Mn02 O30 89.09(9) 3_567 .
O34 Mn02 O30 90.90(9) . .
O30 Mn02 O30 180.0 3_567 .
C51 Mn03 C53 88.0(4) . .
C51 Mn03 C53 88.0(4) . 4_575
C53 Mn03 C53 86.6(4) . 4_575
C51 Mn03 N55 179.9(3) . .
C53 Mn03 N55 92.1(3) . .
C53 Mn03 N55 92.1(3) 4_575 .
C51 Mn03 N42 95.4(2) . .
C53 Mn03 N42 176.7(3) . .
C53 Mn03 N42 94.0(2) 4_575 .
N55 Mn03 N42 84.56(16) . .
C51 Mn03 N42 95.4(2) . 4_575
C53 Mn03 N42 94.0(2) . 4_575
C53 Mn03 N42 176.7(3) 4_575 4_575
N55 Mn03 N42 84.56(16) . 4_575
N42 Mn03 N42 85.20(17) . 4_575
C35 O36 Mn01 125.2(2) . 3_567
C29 O30 Mn01 95.57(18) . .
C29 O30 Mn02 135.89(19) . .
Mn01 O30 Mn02 107.32(9) . .
C29 O28 Mn01 85.88(18) . .
C32 O33 Mn01 128.8(2) . 3_567
C32 O31 Mn02 141.3(2) . .
C35 O34 Mn02 144.4(2) . .
C5 N6 N2 105.6(2) . .
C5 N6 Mn01 133.9(2) . .
N2 N6 Mn01 120.54(18) . .
C19 N15 N16 112.2(2) . .
C19 N15 C1 130.4(2) . .
N16 N15 C1 117.2(2) . .
C3 N2 N6 112.1(2) . .
C3 N2 C1 130.1(3) . .
N6 N2 C1 117.7(2) . .
C17 N16 N15 105.2(2) . .
C17 N16 Mn01 128.97(19) . .
N15 N16 Mn01 121.93(17) . .
C39 N38 N42 111.8(3) . .
C39 N38 C37 129.2(4) . .
N42 N38 C37 118.8(4) . .
C41 N42 N38 105.2(3) . .
C41 N42 Mn03 131.5(3) . .
N38 N42 Mn03 122.2(2) . .
N15 C1 N2 111.0(2) . .
N15 C1 H1A 109.4 . .
N2 C1 H1A 109.4 . .
N15 C1 H1B 109.4 . .
N2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
N15 C19 C18 106.4(3) . .
N15 C19 C20 122.8(3) . .
C18 C19 C20 130.8(3) . .
C47 C48 C49 119.0(3) . .
C47 C48 C35 121.6(3) . .
C49 C48 C35 119.4(3) . .
C19 C18 C17 105.7(3) . .
C19 C18 C22 127.2(3) . .
C17 C18 C22 127.1(3) . .
C24 C25 C26 119.5(3) . .
C24 C25 C29 119.9(3) . 1_455
C26 C25 C29 120.5(3) . 1_455
O31 C32 O33 126.3(3) . .
O31 C32 C12 116.0(3) . 3_566
O33 C32 C12 117.6(3) . 3_566
N2 C3 C4 106.2(3) . .
N2 C3 C7 122.7(3) . .
C4 C3 C7 131.1(3) . .
N16 C17 C18 110.5(3) . .
N16 C17 C21 120.5(3) . .
C18 C17 C21 129.0(3) . .
C23 C22 C27 118.5(3) . .
C23 C22 C18 120.5(3) . .
C27 C22 C18 121.0(3) . .
C27 C26 C25 120.2(3) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C24 C23 C22 120.7(3) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
O34 C35 O36 125.6(3) . .
O34 C35 C48 117.7(3) . .
O36 C35 C48 116.7(3) . .
O28 C29 O30 121.2(3) . .
O28 C29 C25 120.8(3) . 1_655
O30 C29 C25 118.0(3) . 1_655
N6 C5 C4 110.2(3) . .
N6 C5 C8 120.6(3) . .
C4 C5 C8 129.2(3) . .
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 . .
C23 C24 C25 120.2(3) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C11 C12 C13 119.1(3) . .
C11 C12 C32 121.3(3) . 3_566
C13 C12 C32 119.5(3) . 3_566
C3 C4 C5 105.9(3) . .
C3 C4 C9 127.0(3) . .
C5 C4 C9 126.9(3) . .
C14 C9 C10 118.7(3) . .
C14 C9 C4 121.8(3) . .
C10 C9 C4 119.4(3) . .
C13 C14 C9 120.1(3) . .
C13 C14 H14 120.0 . .
C9 C14 H14 120.0 . .
C26 C27 C22 120.9(3) . .
C26 C27 H27 119.6 . .
C22 C27 H27 119.6 . .
N38 C39 C40 106.0(3) . .
N38 C39 C44 123.5(3) . .
C40 C39 C44 130.5(3) . .
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 . .
N38 C37 N38 110.8(4) . 4_575
N38 C37 H37A 109.5 . .
N38 C37 H37A 109.5 4_575 .
N38 C37 H37B 109.5 . .
N38 C37 H37B 109.5 4_575 .
H37A C37 H37B 108.1 . .
C48 C47 C46 120.6(3) . .
C48 C47 H47 119.7 . .
C46 C47 H47 119.7 . .
N42 C41 C40 110.4(3) . .
N42 C41 C43 123.5(4) . .
C40 C41 C43 126.1(3) . .
C12 C11 C10 120.4(3) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C12 C13 C14 120.9(3) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C46 C45 C50 118.7(3) . .
C46 C45 C40 122.3(3) . .
C50 C45 C40 118.9(3) . .
C39 C40 C41 106.5(3) . .
C39 C40 C45 127.5(4) . .
C41 C40 C45 125.9(3) . .
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 . .
C60 O62 C63 122.4(9) . .
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 . .
C11 C10 C9 120.7(3) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
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 . .
C45 C46 C47 120.8(3) . .
C45 C46 H46 119.6 . .
C47 C46 H46 119.6 . .
C50 C49 C48 120.6(3) . .
C50 C49 H49 119.7 . .
C48 C49 H49 119.7 . .
N59 N55 C56 109.0(7) . .
N59 N55 Mn03 122.8(5) . .
C56 N55 Mn03 128.2(6) . .
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 . .
C49 C50 C45 120.4(3) . .
C49 C50 H50 119.8 . .
C45 C50 H50 119.8 . .
N58 C57 C56 108.2(8) . .
N58 C57 C60 125.7(8) . .
C56 C57 C60 126.2(7) . .
N59 N58 C57 106.8(7) . .
N55 N59 N58 109.6(6) . .
O61 C60 O62 122.6(10) . .
O61 C60 C57 122.7(10) . .
O62 C60 C57 114.7(7) . .
N55 C56 C57 106.5(7) . .
N55 C56 H56 126.8 . .
C57 C56 H56 126.8 . .
O52 C51 Mn03 178.7(9) . .
C70 C69 C68 125.2(8) . .
C70 C69 H69 117.4 . .
C68 C69 H69 117.4 . .
O54 C53 Mn03 175.1(6) . .
C69 C70 C65 113.2(9) . .
C69 C70 H70 123.4 . .
C65 C70 H70 123.4 . .
C67 C68 C69 120.0(9) . .
C67 C68 C71 119.1(10) . .
C69 C68 C71 120.8(8) . .
O62 C63 C64 110.1(12) . .
O62 C63 H63A 109.6 . .
C64 C63 H63A 109.6 . .
O62 C63 H63B 109.6 . .
C64 C63 H63B 109.6 . .
H63A C63 H63B 108.1 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C66 C67 C68 119.3(11) . .
C66 C67 H67 120.4 . .
C68 C67 H67 120.4 . .
C66 C65 C70 119.3(8) . .
C66 C65 H65 120.3 . .
C70 C65 H65 120.3 . .
C68 C71 H71A 109.5 . .
C68 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C68 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C67 C66 C65 123.0(10) . .
C67 C66 H66 118.5 . .
C65 C66 H66 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn01 O36 2.086(2) 3_567
Mn01 O33 2.111(2) 3_567
Mn01 O30 2.189(2) .
Mn01 N16 2.239(2) .
Mn01 N6 2.328(3) .
Mn01 O28 2.419(2) .
Mn02 O31 2.101(2) 3_567
Mn02 O31 2.101(2) .
Mn02 O34 2.129(2) 3_567
Mn02 O34 2.129(2) .
Mn02 O30 2.243(2) 3_567
Mn02 O30 2.243(2) .
Mn03 C51 1.778(11) .
Mn03 C53 1.807(6) .
Mn03 C53 1.807(6) 4_575
Mn03 N55 2.087(7) .
Mn03 N42 2.092(3) .
Mn03 N42 2.092(3) 4_575
O36 C35 1.262(4) .
O36 Mn01 2.086(2) 3_567
O30 C29 1.280(4) .
O28 C29 1.250(4) .
O33 C32 1.261(4) .
O33 Mn01 2.111(2) 3_567
O31 C32 1.243(4) .
O34 C35 1.247(4) .
N6 C5 1.331(4) .
N6 N2 1.364(3) .
N15 C19 1.350(4) .
N15 N16 1.369(3) .
N15 C1 1.450(4) .
N2 C3 1.357(4) .
N2 C1 1.454(4) .
N16 C17 1.339(4) .
N38 C39 1.360(4) .
N38 N42 1.366(5) .
N38 C37 1.445(4) .
N42 C41 1.342(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C19 C18 1.388(4) .
C19 C20 1.488(4) .
C48 C47 1.373(5) .
C48 C49 1.389(5) .
C48 C35 1.504(4) .
C18 C17 1.412(4) .
C18 C22 1.477(4) .
C25 C24 1.394(4) .
C25 C26 1.394(5) .
C25 C29 1.499(4) 1_455
C32 C12 1.507(4) 3_566
C3 C4 1.378(4) .
C3 C7 1.493(4) .
C17 C21 1.486(4) .
C22 C23 1.400(5) .
C22 C27 1.400(4) .
C26 C27 1.385(4) .
C26 H26 0.9500 .
C23 C24 1.387(4) .
C23 H23 0.9500 .
C29 C25 1.499(4) 1_655
C5 C4 1.418(4) .
C5 C8 1.495(4) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C24 H24 0.9500 .
C12 C11 1.383(4) .
C12 C13 1.389(4) .
C12 C32 1.507(4) 3_566
C4 C9 1.479(4) .
C9 C14 1.394(4) .
C9 C10 1.398(4) .
C14 C13 1.392(5) .
C14 H14 0.9500 .
C27 H27 0.9500 .
C39 C40 1.381(5) .
C39 C44 1.495(6) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C37 N38 1.445(4) 4_575
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C47 C46 1.395(5) .
C47 H47 0.9500 .
C41 C40 1.395(5) .
C41 C43 1.504(6) .
C11 C10 1.390(5) .
C11 H11 0.9500 .
C13 H13 0.9500 .
C45 C46 1.376(5) .
C45 C50 1.392(5) .
C45 C40 1.490(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
O62 C60 1.317(11) .
O62 C63 1.490(14) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C10 H10 0.9500 .
O52 C51 1.175(12) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C46 H46 0.9500 .
C49 C50 1.388(5) .
C49 H49 0.9500 .
N55 N59 1.325(9) .
N55 C56 1.374(10) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C50 H50 0.9500 .
O61 C60 1.231(10) .
C57 N58 1.371(10) .
C57 C56 1.383(12) .
C57 C60 1.457(12) .
N58 N59 1.368(11) .
O54 C53 1.147(7) .
C56 H56 0.9500 .
C69 C70 1.359(9) .
C69 C68 1.375(10) .
C69 H69 0.9500 .
C70 C65 1.510(14) .
C70 H70 0.9500 .
C68 C67 1.370(12) .
C68 C71 1.579(13) .
C63 C64 1.541(19) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C67 C66 1.344(14) .
C67 H67 0.9500 .
C65 C66 1.366(14) .
C65 H65 0.9500 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C66 H66 0.9500 .
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_4
C5 N6 N2 C3 0.7(3) . .
Mn01 N6 N2 C3 -178.5(2) . .
C5 N6 N2 C1 179.0(3) . .
Mn01 N6 N2 C1 -0.3(3) . .
C19 N15 N16 C17 -0.4(3) . .
C1 N15 N16 C17 -175.9(2) . .
C19 N15 N16 Mn01 159.3(2) . .
C1 N15 N16 Mn01 -16.2(3) . .
C39 N38 N42 C41 -0.7(4) . .
C37 N38 N42 C41 -176.4(3) . .
C39 N38 N42 Mn03 168.6(2) . .
C37 N38 N42 Mn03 -7.1(4) . .
C19 N15 C1 N2 -99.3(4) . .
N16 N15 C1 N2 75.2(3) . .
C3 N2 C1 N15 114.0(3) . .
N6 N2 C1 N15 -63.9(3) . .
N16 N15 C19 C18 1.4(4) . .
C1 N15 C19 C18 176.1(3) . .
N16 N15 C19 C20 -176.0(3) . .
C1 N15 C19 C20 -1.3(5) . .
N15 C19 C18 C17 -1.7(3) . .
C20 C19 C18 C17 175.4(4) . .
N15 C19 C18 C22 176.7(3) . .
C20 C19 C18 C22 -6.2(6) . .
Mn02 O31 C32 O33 2.9(6) . .
Mn02 O31 C32 C12 -177.5(3) . 3_566
Mn01 O33 C32 O31 9.0(5) 3_567 .
Mn01 O33 C32 C12 -170.6(2) 3_567 3_566
N6 N2 C3 C4 -0.4(3) . .
C1 N2 C3 C4 -178.3(3) . .
N6 N2 C3 C7 -178.1(3) . .
C1 N2 C3 C7 3.9(5) . .
N15 N16 C17 C18 -0.8(3) . .
Mn01 N16 C17 C18 -158.5(2) . .
N15 N16 C17 C21 -179.8(3) . .
Mn01 N16 C17 C21 22.4(4) . .
C19 C18 C17 N16 1.6(4) . .
C22 C18 C17 N16 -176.9(3) . .
C19 C18 C17 C21 -179.4(3) . .
C22 C18 C17 C21 2.1(5) . .
C19 C18 C22 C23 133.5(4) . .
C17 C18 C22 C23 -48.4(5) . .
C19 C18 C22 C27 -48.7(5) . .
C17 C18 C22 C27 129.4(4) . .
C24 C25 C26 C27 -2.4(5) . .
C29 C25 C26 C27 174.5(3) 1_455 .
C27 C22 C23 C24 -1.4(5) . .
C18 C22 C23 C24 176.4(3) . .
Mn02 O34 C35 O36 19.5(6) . .
Mn02 O34 C35 C48 -161.7(3) . .
Mn01 O36 C35 O34 1.8(5) 3_567 .
Mn01 O36 C35 C48 -177.0(2) 3_567 .
C47 C48 C35 O34 169.6(3) . .
C49 C48 C35 O34 -13.4(5) . .
C47 C48 C35 O36 -11.5(5) . .
C49 C48 C35 O36 165.5(3) . .
Mn01 O28 C29 O30 -6.7(3) . .
Mn01 O28 C29 C25 171.9(3) . 1_655
Mn01 O30 C29 O28 7.4(3) . .
Mn02 O30 C29 O28 -114.6(3) . .
Mn01 O30 C29 C25 -171.2(2) . 1_655
Mn02 O30 C29 C25 66.8(4) . 1_655
N2 N6 C5 C4 -0.8(3) . .
Mn01 N6 C5 C4 178.3(2) . .
N2 N6 C5 C8 -179.3(3) . .
Mn01 N6 C5 C8 -0.1(5) . .
C22 C23 C24 C25 -1.0(5) . .
C26 C25 C24 C23 2.9(5) . .
C29 C25 C24 C23 -174.1(3) 1_455 .
N2 C3 C4 C5 -0.1(3) . .
C7 C3 C4 C5 177.3(4) . .
N2 C3 C4 C9 175.4(3) . .
C7 C3 C4 C9 -7.2(6) . .
N6 C5 C4 C3 0.6(4) . .
C8 C5 C4 C3 178.9(4) . .
N6 C5 C4 C9 -174.9(3) . .
C8 C5 C4 C9 3.4(6) . .
C3 C4 C9 C14 141.0(4) . .
C5 C4 C9 C14 -44.5(5) . .
C3 C4 C9 C10 -40.7(5) . .
C5 C4 C9 C10 133.8(4) . .
C10 C9 C14 C13 -1.5(6) . .
C4 C9 C14 C13 176.9(3) . .
C25 C26 C27 C22 0.0(5) . .
C23 C22 C27 C26 1.9(5) . .
C18 C22 C27 C26 -175.9(3) . .
N42 N38 C39 C40 1.2(4) . .
C37 N38 C39 C40 176.3(4) . .
N42 N38 C39 C44 -177.0(3) . .
C37 N38 C39 C44 -1.9(6) . .
C39 N38 C37 N38 -112.5(5) . 4_575
N42 N38 C37 N38 62.3(6) . 4_575
C49 C48 C47 C46 0.3(6) . .
C35 C48 C47 C46 177.3(4) . .
N38 N42 C41 C40 0.0(4) . .
Mn03 N42 C41 C40 -167.9(3) . .
N38 N42 C41 C43 178.3(4) . .
Mn03 N42 C41 C43 10.4(6) . .
C13 C12 C11 C10 -0.6(6) . .
C32 C12 C11 C10 179.8(3) 3_566 .
C11 C12 C13 C14 0.2(6) . .
C32 C12 C13 C14 179.8(3) 3_566 .
C9 C14 C13 C12 0.8(6) . .
N38 C39 C40 C41 -1.1(4) . .
C44 C39 C40 C41 176.9(4) . .
N38 C39 C40 C45 -178.4(3) . .
C44 C39 C40 C45 -0.4(6) . .
N42 C41 C40 C39 0.7(4) . .
C43 C41 C40 C39 -177.5(4) . .
N42 C41 C40 C45 178.1(3) . .
C43 C41 C40 C45 -0.2(6) . .
C46 C45 C40 C39 -83.9(5) . .
C50 C45 C40 C39 99.4(5) . .
C46 C45 C40 C41 99.3(5) . .
C50 C45 C40 C41 -77.4(5) . .
C12 C11 C10 C9 -0.1(6) . .
C14 C9 C10 C11 1.1(6) . .
C4 C9 C10 C11 -177.3(4) . .
C50 C45 C46 C47 1.4(7) . .
C40 C45 C46 C47 -175.3(4) . .
C48 C47 C46 C45 -1.3(7) . .
C47 C48 C49 C50 0.6(6) . .
C35 C48 C49 C50 -176.5(4) . .
C48 C49 C50 C45 -0.5(7) . .
C46 C45 C50 C49 -0.5(7) . .
C40 C45 C50 C49 176.4(4) . .
C56 C57 N58 N59 0.000(3) . .
C60 C57 N58 N59 180.000(3) . .
C56 N55 N59 N58 0.000(3) . .
Mn03 N55 N59 N58 180.000(3) . .
C57 N58 N59 N55 0.000(3) . .
C63 O62 C60 O61 0.000(4) . .
C63 O62 C60 C57 180.000(3) . .
N58 C57 C60 O61 180.000(3) . .
C56 C57 C60 O61 0.000(5) . .
N58 C57 C60 O62 0.000(3) . .
C56 C57 C60 O62 180.000(3) . .
N59 N55 C56 C57 0.000(3) . .
Mn03 N55 C56 C57 180.000(3) . .
N58 C57 C56 N55 0.000(3) . .
C60 C57 C56 N55 180.000(3) . .
C68 C69 C70 C65 -0.2(11) . .
C70 C69 C68 C67 0.0(13) . .
C70 C69 C68 C71 176.6(9) . .
C60 O62 C63 C64 180.000(3) . .
C69 C68 C67 C66 -0.8(16) . .
C71 C68 C67 C66 -177.4(11) . .
C69 C70 C65 C66 1.2(13) . .
C68 C67 C66 C65 2(2) . .
C70 C65 C66 C67 -2.1(18) . .
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 0.001 0.250 0.091 337 76 ' '
2 -0.001 0.750 0.909 336 75 ' '
3 0.500 0.500 0.500 293 48 ' '
4 0.500 1.000 0.500 293 48 ' '
