#------------------------------------------------------------------------------
#$Date: 2019-07-01 12:57:55 +0300 (Mon, 01 Jul 2019) $
#$Revision: 216656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551927.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_1551927
loop_
_publ_author_name
'Witold M. Bloch'
'Alexandre Burgun'
'Campbell J. Coghlan'
'Richmond Lee'
'Michelle L. Coote'
'Christian J. Doonan'
'Christopher J. Sumby'
_publ_section_title
;
 Capturing snapshots of post-synthetic metallation chemistry in
 metal-organic frameworks
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              906
_journal_page_last               912
_journal_paper_doi               10.1038/nchem.2045
_journal_volume                  6
_journal_year                    2014
_chemical_formula_sum            'C75 H66 Mn3 N12 O16'
_chemical_formula_weight         1556.22
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.629(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9293(10)
_cell_length_b                   18.4694(7)
_cell_length_c                   28.346(2)
_cell_measurement_reflns_used    4139
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.9604
_cell_measurement_theta_min      2.5511
_cell_volume                     8711.0(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'X-Seed (Barbour, 2003)'
_computing_publication_material  'CIFTAB (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1695
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.756
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   12.00   1.0000  205.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7025  110.0000  -15.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega   43.00   84.00   1.0000  205.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7025  179.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00   31.00   1.0000  205.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5619    0.0000   90.0000 121

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00   39.00   1.0000  205.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7025  -57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega  -43.00    3.00   1.0000  205.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5619  -57.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega  -55.00  -38.00   1.0000  205.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5619  110.0000  -69.0000 17

;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1103
_diffrn_reflns_av_sigmaI/netI    0.1677
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            27623
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.1272
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+135.7931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2533
_reflns_number_gt                6062
_reflns_number_total             9635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.2045-s2.cif
_cod_data_source_block           1-des
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1551927
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.21746(6) 0.38004(5) 0.08829(4) 0.0176(2) Uani 1 1 d . . .
Mn2 Mn 0.2500 0.2500 0.0000 0.0175(3) Uani 1 2 d S . .
O26 O -0.2000(3) 0.7950(2) 0.07215(17) 0.0182(10) Uani 1 1 d . . .
O25 O -0.2140(3) 0.7877(3) 0.14753(19) 0.0281(12) Uani 1 1 d . . .
O45 O 0.6143(3) 0.8172(3) 0.0811(2) 0.0274(12) Uani 1 1 d . . .
O46 O 0.6385(3) 0.7444(3) 0.02241(18) 0.0265(12) Uani 1 1 d . . .
O65 O 0.2012(3) 0.4371(3) 0.02437(18) 0.0259(12) Uani 1 1 d . . .
O66 O 0.2344(3) 0.3580(2) -0.02865(18) 0.0264(12) Uani 1 1 d . . .
N12 N 0.1880(3) 0.4962(3) 0.1694(2) 0.0157(12) Uani 1 1 d . . .
N52 N 0.0621(4) 0.7030(3) -0.2218(2) 0.0256(15) Uani 1 1 d . . .
N32 N 0.3262(4) 0.4846(3) 0.1627(2) 0.0213(13) Uani 1 1 d . . .
N31 N 0.3269(4) 0.4437(3) 0.1225(2) 0.0204(13) Uani 1 1 d . . .
N11 N 0.1562(3) 0.4662(3) 0.1255(2) 0.0179(12) Uani 1 1 d . . .
N51 N 0.1396(4) 0.7144(4) -0.2265(2) 0.0325(16) Uani 1 1 d . . .
C35 C 0.3789(4) 0.4757(4) 0.0988(3) 0.0225(16) Uani 1 1 d . . .
C36 C 0.3977(5) 0.4463(5) 0.0535(3) 0.034(2) Uani 1 1 d . . .
H36A H 0.4524 0.4268 0.0594 0.052 Uiso 1 1 calc R . .
H36B H 0.3936 0.4851 0.0295 0.052 Uiso 1 1 calc R . .
H36C H 0.3595 0.4077 0.0415 0.052 Uiso 1 1 calc R . .
C16 C 0.0398(5) 0.4894(4) 0.0617(3) 0.034(2) Uani 1 1 d . . .
H16A H 0.0610 0.5138 0.0359 0.051 Uiso 1 1 calc R . .
H16B H -0.0153 0.5059 0.0616 0.051 Uiso 1 1 calc R . .
H16C H 0.0398 0.4369 0.0565 0.051 Uiso 1 1 calc R . .
C2 C 0.0000 0.7463(6) -0.2500 0.031(3) Uani 1 2 d S . .
H2A H -0.0243 0.7779 -0.2283 0.038 Uiso 0.50 1 calc PR . .
H2B H 0.0243 0.7779 -0.2717 0.038 Uiso 0.50 1 calc PR . .
C64 C 0.2118(4) 0.4191(4) -0.0168(3) 0.0215(16) Uani 1 1 d . . .
C24 C -0.1784(4) 0.7695(4) 0.1144(3) 0.0187(15) Uani 1 1 d . . .
C18 C 0.0174(4) 0.6163(4) 0.1371(3) 0.0239(16) Uani 1 1 d . . .
C14 C 0.0823(4) 0.5615(4) 0.1424(3) 0.0216(16) Uani 1 1 d . . .
C40 C 0.5716(5) 0.6298(4) 0.0679(3) 0.0248(17) Uani 1 1 d . . .
H40 H 0.6139 0.6165 0.0518 0.030 Uiso 1 1 calc R . .
C34 C 0.4095(4) 0.5407(4) 0.1231(3) 0.0237(16) Uani 1 1 d . . .
C53 C 0.0562(5) 0.6537(4) -0.1868(3) 0.0235(16) Uani 1 1 d . . .
C44 C 0.6061(5) 0.7584(4) 0.0576(3) 0.0255(17) Uani 1 1 d . . .
C42 C 0.4904(5) 0.7208(4) 0.0963(3) 0.0303(19) Uani 1 1 d . . .
H42 H 0.4787 0.7703 0.1008 0.036 Uiso 1 1 calc R . .
C13 C 0.1455(5) 0.5532(4) 0.1801(3) 0.0234(16) Uani 1 1 d . . .
C20 C -0.0642(4) 0.7051(4) 0.0873(3) 0.0234(16) Uani 1 1 d . . .
H20 H -0.0759 0.7309 0.0578 0.028 Uiso 1 1 calc R . .
C1 C 0.2665(4) 0.4683(4) 0.1918(3) 0.0215(16) Uani 1 1 d . . .
H1A H 0.2828 0.4903 0.2239 0.026 Uiso 1 1 calc R . .
H1B H 0.2631 0.4153 0.1959 0.026 Uiso 1 1 calc R . .
C54 C 0.1337(5) 0.6318(4) -0.1679(3) 0.0284(18) Uani 1 1 d . . .
C38 C 0.4609(4) 0.5960(4) 0.1068(3) 0.0243(17) Uani 1 1 d . . .
C23 C -0.0269(5) 0.6291(4) 0.1729(3) 0.0312(19) Uani 1 1 d . . .
H23 H -0.0144 0.6033 0.2023 0.037 Uiso 1 1 calc R . .
C15 C 0.0918(4) 0.5072(4) 0.1093(3) 0.0233(16) Uani 1 1 d . . .
C39 C 0.5262(4) 0.5763(4) 0.0855(3) 0.0239(17) Uani 1 1 d . . .
H39 H 0.5396 0.5267 0.0830 0.029 Uiso 1 1 calc R . .
C62 C 0.2035(5) 0.4596(4) -0.1017(3) 0.035(2) Uani 1 1 d . . .
H62 H 0.2208 0.4127 -0.1090 0.042 Uiso 1 1 calc R . .
C58 C 0.1576(5) 0.5785(4) -0.1287(3) 0.0287(18) Uani 1 1 d . . .
C41 C 0.5545(4) 0.7027(4) 0.0741(3) 0.0215(16) Uani 1 1 d . . .
C61 C 0.1971(4) 0.4757(4) -0.0558(3) 0.0237(17) Uani 1 1 d . . .
C55 C 0.1833(5) 0.6712(5) -0.1937(3) 0.038(2) Uani 1 1 d . . .
C19 C -0.0023(5) 0.6555(4) 0.0944(3) 0.0263(17) Uani 1 1 d . . .
H19 H 0.0278 0.6478 0.0697 0.032 Uiso 1 1 calc R . .
C22 C -0.0894(5) 0.6794(4) 0.1662(3) 0.0303(19) Uani 1 1 d . . .
H22 H -0.1186 0.6877 0.1913 0.036 Uiso 1 1 calc R . .
C21 C -0.1099(4) 0.7181(4) 0.1225(3) 0.0217(16) Uani 1 1 d . . .
C33 C 0.3746(5) 0.5444(4) 0.1635(3) 0.0245(17) Uani 1 1 d . . .
C60 C 0.1732(5) 0.5445(4) -0.0454(3) 0.035(2) Uani 1 1 d . . .
H60 H 0.1697 0.5570 -0.0134 0.042 Uiso 1 1 calc R . .
C63 C 0.1854(6) 0.5106(4) -0.1383(3) 0.042(2) Uani 1 1 d . . .
H63 H 0.1921 0.4987 -0.1700 0.050 Uiso 1 1 calc R . .
C57 C -0.0224(5) 0.6282(5) -0.1768(3) 0.039(2) Uani 1 1 d . . .
H57A H -0.0577 0.6699 -0.1754 0.058 Uiso 1 1 calc R . .
H57B H -0.0139 0.6025 -0.1461 0.058 Uiso 1 1 calc R . .
H57C H -0.0474 0.5954 -0.2025 0.058 Uiso 1 1 calc R . .
C43 C 0.4439(5) 0.6683(4) 0.1116(3) 0.0314(19) Uani 1 1 d . . .
H43 H 0.3994 0.6819 0.1257 0.038 Uiso 1 1 calc R . .
C59 C 0.1542(5) 0.5960(4) -0.0820(3) 0.037(2) Uani 1 1 d . . .
H59 H 0.1387 0.6434 -0.0745 0.044 Uiso 1 1 calc R . .
C56 C 0.2738(6) 0.6677(7) -0.1882(4) 0.070(4) Uani 1 1 d . . .
H56A H 0.2914 0.6998 -0.2117 0.106 Uiso 1 1 calc R . .
H56B H 0.2901 0.6179 -0.1934 0.106 Uiso 1 1 calc R . .
H56C H 0.2984 0.6831 -0.1557 0.106 Uiso 1 1 calc R . .
C37 C 0.3867(6) 0.5973(5) 0.2042(3) 0.044(2) Uani 1 1 d . . .
H37A H 0.4404 0.6188 0.2076 0.066 Uiso 1 1 calc R . .
H37B H 0.3816 0.5723 0.2339 0.066 Uiso 1 1 calc R . .
H37C H 0.3460 0.6355 0.1976 0.066 Uiso 1 1 calc R . .
C17 C 0.1677(5) 0.5951(5) 0.2258(3) 0.040(2) Uani 1 1 d . . .
H17A H 0.1634 0.5637 0.2531 0.060 Uiso 1 1 calc R . .
H17B H 0.1311 0.6364 0.2253 0.060 Uiso 1 1 calc R . .
H17C H 0.2230 0.6127 0.2290 0.060 Uiso 1 1 calc R . .
O1 O 0.1952(4) 0.2012(3) 0.2007(2) 0.0504(18) Uani 1 1 d . . .
O2 O 0.1629(4) 0.0547(4) 0.1923(2) 0.0533(18) Uani 1 1 d . . .
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'
Mn Mn 0.3368 0.7283 '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'
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
O65 Mn1 O45 103.0(2) . 3_445
O65 Mn1 O26 99.7(2) . 3_545
O45 Mn1 O26 97.79(19) 3_445 3_545
O65 Mn1 N31 94.4(2) . .
O45 Mn1 N31 160.5(2) 3_445 .
O26 Mn1 N31 87.63(19) 3_545 .
O65 Mn1 N11 93.0(2) . .
O45 Mn1 N11 89.4(2) 3_445 .
O26 Mn1 N11 163.62(19) 3_545 .
N31 Mn1 N11 81.0(2) . .
O65 Mn1 O25 153.9(2) . 3_545
O45 Mn1 O25 87.85(19) 3_445 3_545
O26 Mn1 O25 54.89(17) 3_545 3_545
N31 Mn1 O25 79.99(19) . 3_545
N11 Mn1 O25 111.07(19) . 3_545
O46 Mn2 O46 180.0(2) 5_665 3_445
O46 Mn2 O66 83.9(2) 5_665 .
O46 Mn2 O66 96.1(2) 3_445 .
O46 Mn2 O66 96.1(2) 5_665 7
O46 Mn2 O66 83.9(2) 3_445 7
O66 Mn2 O66 180.0 . 7
O46 Mn2 O26 92.77(18) 5_665 3_545
O46 Mn2 O26 87.23(18) 3_445 3_545
O66 Mn2 O26 90.01(17) . 3_545
O66 Mn2 O26 89.99(17) 7 3_545
O46 Mn2 O26 87.23(18) 5_665 5_565
O46 Mn2 O26 92.76(18) 3_445 5_565
O66 Mn2 O26 89.99(17) . 5_565
O66 Mn2 O26 90.01(17) 7 5_565
O26 Mn2 O26 179.999(2) 3_545 5_565
C24 O26 Mn1 98.6(4) . 3_455
C24 O26 Mn2 136.0(4) . 3_455
Mn1 O26 Mn2 107.94(19) 3_455 3_455
C24 O25 Mn1 84.6(4) . 3_455
C44 O45 Mn1 122.6(5) . 3
C44 O46 Mn2 141.3(5) . 3
C64 O65 Mn1 131.2(5) . .
C64 O66 Mn2 138.9(5) . .
C13 N12 N11 112.6(5) . .
C13 N12 C1 131.5(6) . .
N11 N12 C1 115.1(5) . .
N51 N52 C53 112.1(6) . .
N51 N52 C2 118.6(6) . .
C53 N52 C2 129.1(6) . .
N31 N32 C33 111.2(6) . .
N31 N32 C1 118.3(5) . .
C33 N32 C1 129.3(6) . .
C35 N31 N32 106.3(6) . .
C35 N31 Mn1 125.4(5) . .
N32 N31 Mn1 120.8(4) . .
C15 N11 N12 104.0(5) . .
C15 N11 Mn1 130.6(5) . .
N12 N11 Mn1 124.6(4) . .
C55 N51 N52 105.0(7) . .
N31 C35 C34 110.0(7) . .
N31 C35 C36 122.6(6) . .
C34 C35 C36 127.4(7) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N52 C2 N52 112.5(9) 2_554 .
N52 C2 H2A 109.1 2_554 .
N52 C2 H2A 109.1 . .
N52 C2 H2B 109.1 2_554 .
N52 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
O65 C64 O66 126.1(7) . .
O65 C64 C61 117.7(6) . .
O66 C64 C61 116.3(7) . .
O25 C24 O26 120.8(6) . .
O25 C24 C21 121.6(7) . .
O26 C24 C21 117.6(6) . .
C23 C18 C19 118.1(7) . .
C23 C18 C14 122.2(7) . .
C19 C18 C14 119.7(7) . .
C13 C14 C15 105.8(6) . .
C13 C14 C18 127.6(7) . .
C15 C14 C18 126.5(6) . .
C41 C40 C39 119.7(7) . .
C41 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
C33 C34 C35 105.5(6) . .
C33 C34 C38 126.5(7) . .
C35 C34 C38 127.8(7) . .
N52 C53 C54 106.6(7) . .
N52 C53 C57 122.6(7) . .
C54 C53 C57 130.6(7) . .
O46 C44 O45 125.1(7) . .
O46 C44 C41 118.6(7) . .
O45 C44 C41 116.3(7) . .
C43 C42 C41 121.1(7) . .
C43 C42 H42 119.5 . .
C41 C42 H42 119.5 . .
N12 C13 C14 106.5(6) . .
N12 C13 C17 122.9(7) . .
C14 C13 C17 130.6(7) . .
C19 C20 C21 121.1(7) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
N32 C1 N12 110.8(6) . .
N32 C1 H1A 109.5 . .
N12 C1 H1A 109.5 . .
N32 C1 H1B 109.5 . .
N12 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
C53 C54 C55 105.1(7) . .
C53 C54 C58 126.4(7) . .
C55 C54 C58 128.6(7) . .
C43 C38 C39 119.3(7) . .
C43 C38 C34 119.7(7) . .
C39 C38 C34 120.9(7) . .
C18 C23 C22 120.9(7) . .
C18 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
N11 C15 C14 111.1(6) . .
N11 C15 C16 119.4(7) . .
C14 C15 C16 129.5(7) . .
C40 C39 C38 119.9(7) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C61 C62 C63 121.4(7) . .
C61 C62 H62 119.3 . .
C63 C62 H62 119.3 . .
C59 C58 C63 118.6(7) . .
C59 C58 C54 120.7(7) . .
C63 C58 C54 120.7(8) . .
C42 C41 C40 119.1(7) . .
C42 C41 C44 122.0(6) . .
C40 C41 C44 118.9(7) . .
C62 C61 C60 118.8(7) . .
C62 C61 C64 121.3(7) . .
C60 C61 C64 119.8(7) . .
N51 C55 C54 111.2(8) . .
N51 C55 C56 121.2(8) . .
C54 C55 C56 127.6(8) . .
C20 C19 C18 121.6(7) . .
C20 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C23 C22 C21 120.8(7) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C20 C21 C22 117.4(7) . .
C20 C21 C24 121.3(6) . .
C22 C21 C24 121.3(7) . .
N32 C33 C34 106.9(6) . .
N32 C33 C37 122.4(7) . .
C34 C33 C37 130.6(7) . .
C61 C60 C59 120.3(8) . .
C61 C60 H60 119.9 . .
C59 C60 H60 119.9 . .
C58 C63 C62 120.1(8) . .
C58 C63 H63 119.9 . .
C62 C63 H63 119.9 . .
C53 C57 H57A 109.5 . .
C53 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C53 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C42 C43 C38 120.8(7) . .
C42 C43 H43 119.6 . .
C38 C43 H43 119.6 . .
C58 C59 C60 120.7(7) . .
C58 C59 H59 119.7 . .
C60 C59 H59 119.7 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C33 C37 H37A 109.5 . .
C33 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C33 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O65 2.070(5) .
Mn1 O45 2.074(5) 3_445
Mn1 O26 2.207(5) 3_545
Mn1 N31 2.258(6) .
Mn1 N11 2.264(6) .
Mn1 O25 2.522(5) 3_545
Mn2 O46 2.103(5) 5_665
Mn2 O46 2.103(5) 3_445
Mn2 O66 2.151(5) .
Mn2 O66 2.151(5) 7
Mn2 O26 2.225(5) 3_545
Mn2 O26 2.225(5) 5_565
O26 C24 1.274(8) .
O26 Mn1 2.206(5) 3_455
O26 Mn2 2.225(5) 3_455
O25 C24 1.252(9) .
O25 Mn1 2.522(5) 3_455
O45 C44 1.269(9) .
O45 Mn1 2.074(5) 3
O46 C44 1.251(9) .
O46 Mn2 2.103(5) 3
O65 C64 1.256(9) .
O66 C64 1.258(8) .
N12 C13 1.341(9) .
N12 N11 1.377(8) .
N12 C1 1.456(8) .
N52 N51 1.361(9) .
N52 C53 1.363(9) .
N52 C2 1.440(9) .
N32 N31 1.368(8) .
N32 C33 1.372(9) .
N32 C1 1.450(9) .
N31 C35 1.338(9) .
N11 C15 1.338(9) .
N51 C55 1.339(10) .
C35 C34 1.432(10) .
C35 C36 1.483(10) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C16 C15 1.504(10) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C2 N52 1.440(9) 2_554
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C64 C61 1.508(10) .
C24 C21 1.484(10) .
C18 C23 1.387(11) .
C18 C19 1.397(10) .
C18 C14 1.482(10) .
C14 C13 1.375(10) .
C14 C15 1.403(10) .
C40 C41 1.395(9) .
C40 C39 1.398(10) .
C40 H40 0.9500 .
C34 C33 1.385(11) .
C34 C38 1.471(10) .
C53 C54 1.384(10) .
C53 C57 1.486(11) .
C44 C41 1.481(10) .
C42 C43 1.368(10) .
C42 C41 1.391(10) .
C42 H42 0.9500 .
C13 C17 1.496(10) .
C20 C19 1.379(10) .
C20 C21 1.393(10) .
C20 H20 0.9500 .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C54 C55 1.414(12) .
C54 C58 1.482(10) .
C38 C43 1.378(10) .
C38 C39 1.401(10) .
C23 C22 1.394(10) .
C23 H23 0.9500 .
C39 H39 0.9500 .
C62 C61 1.359(11) .
C62 C63 1.394(11) .
C62 H62 0.9500 .
C58 C59 1.374(11) .
C58 C63 1.384(11) .
C61 C60 1.381(10) .
C55 C56 1.511(13) .
C19 H19 0.9500 .
C22 C21 1.416(10) .
C22 H22 0.9500 .
C33 C37 1.496(10) .
C60 C59 1.400(10) .
C60 H60 0.9500 .
C63 H63 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C43 H43 0.9500 .
C59 H59 0.9500 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 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
O45 Mn1 O65 C64 -80.1(7) 3_445 . . .
O26 Mn1 O65 C64 20.4(7) 3_545 . . .
N31 Mn1 O65 C64 108.7(6) . . . .
N11 Mn1 O65 C64 -170.1(6) . . . .
O25 Mn1 O65 C64 32.6(9) 3_545 . . .
O46 Mn2 O66 C64 -133.6(7) 5_665 . . .
O46 Mn2 O66 C64 46.4(7) 3_445 . . .
O26 Mn2 O66 C64 -40.8(7) 3_545 . . .
O26 Mn2 O66 C64 139.2(7) 5_565 . . .
C33 N32 N31 C35 2.9(8) . . . .
C1 N32 N31 C35 171.4(6) . . . .
C33 N32 N31 Mn1 -148.4(5) . . . .
C1 N32 N31 Mn1 20.1(8) . . . .
O65 Mn1 N31 C35 -28.6(6) . . . .
O45 Mn1 N31 C35 177.8(6) 3_445 . . .
O26 Mn1 N31 C35 71.0(6) 3_545 . . .
N11 Mn1 N31 C35 -120.9(6) . . . .
O25 Mn1 N31 C35 125.7(6) 3_545 . . .
O65 Mn1 N31 N32 117.0(5) . . . .
O45 Mn1 N31 N32 -36.6(9) 3_445 . . .
O26 Mn1 N31 N32 -143.5(5) 3_545 . . .
N11 Mn1 N31 N32 24.7(5) . . . .
O25 Mn1 N31 N32 -88.7(5) 3_545 . . .
C13 N12 N11 C15 0.0(8) . . . .
C1 N12 N11 C15 -171.0(6) . . . .
C13 N12 N11 Mn1 170.8(5) . . . .
C1 N12 N11 Mn1 -0.2(8) . . . .
O65 Mn1 N11 C15 38.8(6) . . . .
O45 Mn1 N11 C15 -64.3(6) 3_445 . . .
O26 Mn1 N11 C15 179.3(6) 3_545 . . .
N31 Mn1 N11 C15 132.7(7) . . . .
O25 Mn1 N11 C15 -151.7(6) 3_545 . . .
O65 Mn1 N11 N12 -129.5(5) . . . .
O45 Mn1 N11 N12 127.5(5) 3_445 . . .
O26 Mn1 N11 N12 11.1(11) 3_545 . . .
N31 Mn1 N11 N12 -35.5(5) . . . .
O25 Mn1 N11 N12 40.0(5) 3_545 . . .
C53 N52 N51 C55 0.0(9) . . . .
C2 N52 N51 C55 175.2(7) . . . .
N32 N31 C35 C34 -2.9(8) . . . .
Mn1 N31 C35 C34 146.7(5) . . . .
N32 N31 C35 C36 178.6(7) . . . .
Mn1 N31 C35 C36 -31.8(10) . . . .
N51 N52 C2 N52 125.1(7) . . . 2_554
C53 N52 C2 N52 -60.6(7) . . . 2_554
Mn1 O65 C64 O66 1.6(11) . . . .
Mn1 O65 C64 C61 -177.6(5) . . . .
Mn2 O66 C64 O65 12.4(12) . . . .
Mn2 O66 C64 C61 -168.4(5) . . . .
Mn1 O25 C24 O26 -9.3(6) 3_455 . . .
Mn1 O25 C24 C21 170.6(6) 3_455 . . .
Mn1 O26 C24 O25 10.7(7) 3_455 . . .
Mn2 O26 C24 O25 -116.6(7) 3_455 . . .
Mn1 O26 C24 C21 -169.2(5) 3_455 . . .
Mn2 O26 C24 C21 63.5(9) 3_455 . . .
C23 C18 C14 C13 -50.4(12) . . . .
C19 C18 C14 C13 131.5(8) . . . .
C23 C18 C14 C15 130.0(9) . . . .
C19 C18 C14 C15 -48.1(11) . . . .
N31 C35 C34 C33 1.9(9) . . . .
C36 C35 C34 C33 -179.8(8) . . . .
N31 C35 C34 C38 -172.8(7) . . . .
C36 C35 C34 C38 5.6(13) . . . .
N51 N52 C53 C54 -0.1(8) . . . .
C2 N52 C53 C54 -174.7(8) . . . .
N51 N52 C53 C57 -175.8(7) . . . .
C2 N52 C53 C57 9.7(12) . . . .
Mn2 O46 C44 O45 46.8(12) 3 . . .
Mn2 O46 C44 C41 -132.6(7) 3 . . .
Mn1 O45 C44 O46 -29.4(10) 3 . . .
Mn1 O45 C44 C41 149.9(5) 3 . . .
N11 N12 C13 C14 0.7(8) . . . .
C1 N12 C13 C14 169.8(7) . . . .
N11 N12 C13 C17 179.9(7) . . . .
C1 N12 C13 C17 -11.0(12) . . . .
C15 C14 C13 N12 -1.0(8) . . . .
C18 C14 C13 N12 179.3(7) . . . .
C15 C14 C13 C17 179.8(8) . . . .
C18 C14 C13 C17 0.1(14) . . . .
N31 N32 C1 N12 -76.7(8) . . . .
C33 N32 C1 N12 89.3(9) . . . .
C13 N12 C1 N32 -105.8(8) . . . .
N11 N12 C1 N32 63.0(7) . . . .
N52 C53 C54 C55 0.2(9) . . . .
C57 C53 C54 C55 175.4(8) . . . .
N52 C53 C54 C58 180.0(7) . . . .
C57 C53 C54 C58 -4.9(14) . . . .
C33 C34 C38 C43 -37.8(12) . . . .
C35 C34 C38 C43 135.9(9) . . . .
C33 C34 C38 C39 143.4(8) . . . .
C35 C34 C38 C39 -43.0(12) . . . .
C19 C18 C23 C22 0.4(12) . . . .
C14 C18 C23 C22 -177.8(7) . . . .
N12 N11 C15 C14 -0.7(8) . . . .
Mn1 N11 C15 C14 -170.7(5) . . . .
N12 N11 C15 C16 -178.8(7) . . . .
Mn1 N11 C15 C16 11.2(10) . . . .
C13 C14 C15 N11 1.1(9) . . . .
C18 C14 C15 N11 -179.2(7) . . . .
C13 C14 C15 C16 178.9(8) . . . .
C18 C14 C15 C16 -1.4(13) . . . .
C41 C40 C39 C38 3.7(11) . . . .
C43 C38 C39 C40 -2.2(12) . . . .
C34 C38 C39 C40 176.6(7) . . . .
C53 C54 C58 C59 -72.8(11) . . . .
C55 C54 C58 C59 106.9(11) . . . .
C53 C54 C58 C63 108.4(10) . . . .
C55 C54 C58 C63 -71.9(12) . . . .
C43 C42 C41 C40 -0.5(12) . . . .
C43 C42 C41 C44 -179.5(8) . . . .
C39 C40 C41 C42 -2.3(11) . . . .
C39 C40 C41 C44 176.7(7) . . . .
O46 C44 C41 C42 -150.7(8) . . . .
O45 C44 C41 C42 30.0(11) . . . .
O46 C44 C41 C40 30.3(11) . . . .
O45 C44 C41 C40 -149.1(7) . . . .
C63 C62 C61 C60 -1.0(13) . . . .
C63 C62 C61 C64 176.1(8) . . . .
O65 C64 C61 C62 -176.9(7) . . . .
O66 C64 C61 C62 3.8(11) . . . .
O65 C64 C61 C60 0.2(11) . . . .
O66 C64 C61 C60 -179.1(7) . . . .
N52 N51 C55 C54 0.1(10) . . . .
N52 N51 C55 C56 179.2(9) . . . .
C53 C54 C55 N51 -0.2(10) . . . .
C58 C54 C55 N51 -180.0(8) . . . .
C53 C54 C55 C56 -179.2(10) . . . .
C58 C54 C55 C56 1.0(16) . . . .
C21 C20 C19 C18 -0.1(12) . . . .
C23 C18 C19 C20 -0.7(12) . . . .
C14 C18 C19 C20 177.5(7) . . . .
C18 C23 C22 C21 0.7(13) . . . .
C19 C20 C21 C22 1.1(11) . . . .
C19 C20 C21 C24 -177.9(7) . . . .
C23 C22 C21 C20 -1.4(12) . . . .
C23 C22 C21 C24 177.6(7) . . . .
O25 C24 C21 C20 -171.8(7) . . . .
O26 C24 C21 C20 8.1(10) . . . .
O25 C24 C21 C22 9.3(11) . . . .
O26 C24 C21 C22 -170.9(7) . . . .
N31 N32 C33 C34 -1.8(8) . . . .
C1 N32 C33 C34 -168.6(7) . . . .
N31 N32 C33 C37 -178.3(7) . . . .
C1 N32 C33 C37 14.9(12) . . . .
C35 C34 C33 N32 -0.1(8) . . . .
C38 C34 C33 N32 174.7(7) . . . .
C35 C34 C33 C37 176.1(9) . . . .
C38 C34 C33 C37 -9.1(14) . . . .
C62 C61 C60 C59 1.6(13) . . . .
C64 C61 C60 C59 -175.7(8) . . . .
C59 C58 C63 C62 4.7(14) . . . .
C54 C58 C63 C62 -176.5(8) . . . .
C61 C62 C63 C58 -2.1(15) . . . .
C41 C42 C43 C38 2.0(14) . . . .
C39 C38 C43 C42 -0.6(13) . . . .
C34 C38 C43 C42 -179.4(8) . . . .
C63 C58 C59 C60 -4.2(14) . . . .
C54 C58 C59 C60 177.0(8) . . . .
C61 C60 C59 C58 1.1(14) . . . .
