#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/80/4118048.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_4118048
loop_
_publ_author_name
'Jian Tian'
'Laxmikant V. Saraf'
'Birgit Schwenzer'
'Stephanie M. Taylor'
'Euan K. Brechin'
'Jun Liu'
'Scott J. Dalgarno'
'Praveen K. Thallapally'
_publ_section_title
;
 Selective Metal Cation Capture by Soft Anionic Metal-Organic Frameworks
 via Drastic Single-Crystal-to-Single-Crystal Transformations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9581
_journal_page_last               9584
_journal_paper_doi               10.1021/ja303092m
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C35 H30 Mn1.5 N O12'
_chemical_formula_weight         739.01
_chemical_name_common            1a
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.787(2)
_cell_angle_beta                 98.064(2)
_cell_angle_gamma                107.788(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7258(4)
_cell_length_b                   15.4489(6)
_cell_length_c                   16.7107(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2671.50(18)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38270
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.9063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.919
_exptl_crystal_description       Block
_exptl_crystal_F_000             761
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         10253
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.341
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2062
_reflns_number_gt                7155
_reflns_number_total             10253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303092m_si_002.cif
_cod_data_source_block           1a
_cod_original_cell_volume        2671.50(17)
_cod_original_formula_sum        'C35 H30 Mn1.50 N O12'
_cod_database_code               4118048
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.5000 1.0000 0.0000 0.0269(2) Uani 1 2 d S . .
O1 O 1.5153(2) 1.0717(2) 0.13407(14) 0.0479(7) Uani 1 1 d . A .
N1 N 0.9669(4) 1.0532(3) -0.1211(3) 0.0761(12) Uani 1 1 d . . .
C1 C 1.6080(4) 1.1363(3) 0.1918(2) 0.0481(5) Uani 1 1 d . . .
Mn2 Mn 1.81984(4) 1.11946(4) 0.10077(3) 0.02604(16) Uani 1 1 d . . .
O2 O 1.7172(2) 1.15688(19) 0.18700(15) 0.0418(6) Uani 1 1 d . A .
C2 C 1.5945(14) 1.2079(8) 0.2748(9) 0.0481(5) Uani 0.40 1 d PD A 2
O3 O 1.5546(6) 1.3905(5) 0.4978(4) 0.0481(5) Uani 0.40 1 d P A 2
C3 C 1.6980(15) 1.2595(12) 0.3425(13) 0.0481(5) Uani 0.40 1 d PD A 2
H3 H 1.7751 1.2530 0.3380 0.058 Uiso 0.40 1 calc PR A 2
O4 O 1.5023(4) 1.3005(4) 0.5030(2) 0.0481(5) Uani 0.60 1 d P A 1
C4 C 1.6872(11) 1.3223(8) 0.4189(7) 0.0481(5) Uani 0.40 1 d PD A 2
H4 H 1.7574 1.3586 0.4666 0.058 Uiso 0.40 1 calc PR A 2
O5 O 1.8543(2) 1.99552(18) 1.00368(15) 0.0391(6) Uani 1 1 d . . .
C5 C 1.5706(10) 1.3313(7) 0.4245(6) 0.0481(5) Uani 0.40 1 d PD A 2
O6 O 1.6722(2) 1.96953(16) 1.03299(13) 0.0309(5) Uani 1 1 d . . .
C6 C 1.4687(10) 1.2771(7) 0.3549(5) 0.0481(5) Uani 0.40 1 d PD A 2
H6 H 1.3905 1.2817 0.3588 0.058 Uiso 0.40 1 calc PR A 2
O7 O 1.5551(3) 1.5547(2) 0.7592(2) 0.0715(11) Uani 1 1 d . . .
C7 C 1.4798(10) 1.2172(7) 0.2807(6) 0.0481(5) Uani 0.40 1 d PD A 2
H7 H 1.4097 1.1816 0.2329 0.058 Uiso 0.40 1 calc PR A 2
O8 O 1.6146(3) 1.13307(19) 0.99440(17) 0.0437(6) Uani 1 1 d . . .
C8 C 1.5843(9) 1.1806(5) 0.2744(6) 0.0481(5) Uani 0.60 1 d PD A 1
O9 O 1.8171(2) 1.19120(18) 1.01034(16) 0.0400(6) Uani 1 1 d . . .
C9 C 1.6778(10) 1.2534(8) 0.3432(8) 0.0481(5) Uani 0.60 1 d PD A 1
H9 H 1.7598 1.2738 0.3365 0.058 Uiso 0.60 1 calc PR A 1
O10 O 1.6395(2) 1.3650(2) 0.73772(17) 0.0478(7) Uani 1 1 d . . .
C10 C 1.6551(7) 1.2977(5) 0.4217(5) 0.0481(5) Uani 0.60 1 d PD A 1
H10 H 1.7197 1.3472 0.4684 0.058 Uiso 0.60 1 calc PR A 1
O11 O 0.9343(2) 1.08203(19) 0.20155(16) 0.0410(6) Uani 1 1 d . . .
C11 C 1.5360(6) 1.2664(5) 0.4281(4) 0.0481(5) Uani 0.60 1 d PD A 1
O12 O 0.9832(2) 1.23005(18) 0.19939(15) 0.0382(6) Uani 1 1 d . . .
C12 C 1.4386(7) 1.1931(5) 0.3615(4) 0.0481(5) Uani 0.60 1 d PD A 1
H12 H 1.3569 1.1731 0.3689 0.058 Uiso 0.60 1 calc PR A 1
O13 O 1.3174(3) 1.3176(2) 0.56752(19) 0.0740(11) Uani 1 1 d . . .
C13 C 1.4643(7) 1.1498(5) 0.2838(4) 0.0481(5) Uani 0.60 1 d PD A 1
H13 H 1.3998 1.0994 0.2376 0.058 Uiso 0.60 1 calc PR A 1
C14 C 1.6000(18) 1.379(2) 0.5732(14) 0.0481(5) Uani 0.40 1 d P A 2
H14A H 1.6901 1.4160 0.5946 0.058 Uiso 0.40 1 calc PR A 2
H14B H 1.5853 1.3094 0.5627 0.058 Uiso 0.40 1 calc PR A 2
C15 C 1.5832(12) 1.3753(13) 0.5702(10) 0.0481(5) Uani 0.60 1 d P A 1
H15A H 1.6243 1.4275 0.5492 0.058 Uiso 0.60 1 calc PR A 1
H15B H 1.6476 1.3541 0.5941 0.058 Uiso 0.60 1 calc PR A 1
C16 C 1.7445(3) 1.9397(3) 0.9921(2) 0.0325(8) Uani 1 1 d . . .
C17 C 1.6980(3) 1.8371(3) 0.9311(2) 0.0375(9) Uani 1 1 d . . .
C18 C 1.7721(4) 1.8045(3) 0.8817(2) 0.0443(10) Uani 1 1 d . . .
H18 H 1.8536 1.8468 0.8880 0.053 Uiso 1 1 calc R . .
C19 C 1.7273(4) 1.7095(3) 0.8227(3) 0.0543(11) Uani 1 1 d . . .
H19 H 1.7773 1.6870 0.7880 0.065 Uiso 1 1 calc R . .
C20 C 1.6092(4) 1.6488(3) 0.8154(3) 0.0560(12) Uani 1 1 d . . .
C21 C 1.5367(4) 1.6805(3) 0.8667(3) 0.0566(12) Uani 1 1 d . . .
H21 H 1.4567 1.6373 0.8626 0.068 Uiso 1 1 calc R . .
C22 C 1.5804(4) 1.7750(3) 0.9238(2) 0.0454(10) Uani 1 1 d . . .
H22 H 1.5299 1.7973 0.9579 0.055 Uiso 1 1 calc R . .
C23 C 1.6126(4) 1.5210(3) 0.6937(2) 0.0393(9) Uani 1 1 d . A .
H23A H 1.6960 1.5246 0.7197 0.047 Uiso 1 1 calc R . .
H23B H 1.6210 1.5609 0.6564 0.047 Uiso 1 1 calc R . .
C24 C 1.7080(3) 1.1817(3) 0.9770(2) 0.0329(8) Uani 1 1 d . . .
C25 C 1.6902(3) 1.2312(3) 0.9148(2) 0.0344(8) Uani 1 1 d . . .
C26 C 1.5713(4) 1.2215(3) 0.8786(3) 0.0442(9) Uani 1 1 d . . .
H26 H 1.5033 1.1837 0.8939 0.053 Uiso 1 1 calc R . .
C27 C 1.5502(4) 1.2664(3) 0.8202(3) 0.0518(11) Uani 1 1 d . . .
H27 H 1.4688 1.2615 0.7972 0.062 Uiso 1 1 calc R . .
C28 C 1.6501(4) 1.3186(3) 0.7958(2) 0.0422(9) Uani 1 1 d . . .
C29 C 1.7679(4) 1.3262(3) 0.8300(3) 0.0456(10) Uani 1 1 d . . .
H29 H 1.8357 1.3614 0.8127 0.055 Uiso 1 1 calc R . .
C30 C 1.7878(3) 1.2830(3) 0.8888(3) 0.0419(9) Uani 1 1 d . . .
H30 H 1.8696 1.2887 0.9121 0.050 Uiso 1 1 calc R . .
C31 C 1.5179(4) 1.3568(3) 0.7009(2) 0.0415(9) Uani 1 1 d . A .
H31A H 1.4791 1.3817 0.7469 0.050 Uiso 1 1 calc R . .
H31B H 1.4660 1.2881 0.6672 0.050 Uiso 1 1 calc R . .
C32 C 0.9937(3) 1.1723(3) 0.2375(2) 0.0359(8) Uani 1 1 d . . .
C33 C 1.0763(3) 1.2115(3) 0.3262(2) 0.0358(8) Uani 1 1 d . . .
C34 C 1.1275(3) 1.3107(3) 0.3707(2) 0.0386(9) Uani 1 1 d . . .
H34 H 1.1086 1.3536 0.3449 0.046 Uiso 1 1 calc R . .
C35 C 1.2057(4) 1.3478(3) 0.4522(2) 0.0425(9) Uani 1 1 d . . .
H35 H 1.2377 1.4158 0.4829 0.051 Uiso 1 1 calc R . .
C36 C 1.2374(4) 1.2879(3) 0.4891(2) 0.0489(10) Uani 1 1 d . . .
C37 C 1.1846(4) 1.1873(3) 0.4459(3) 0.0592(12) Uani 1 1 d . . .
H37 H 1.2041 1.1449 0.4720 0.071 Uiso 1 1 calc R . .
C38 C 1.1045(4) 1.1503(3) 0.3657(3) 0.0522(11) Uani 1 1 d . . .
H38 H 1.0680 1.0819 0.3368 0.063 Uiso 1 1 calc R . .
C39 C 1.4022(4) 1.4141(3) 0.6043(2) 0.0456(10) Uani 1 1 d . A .
H39A H 1.3733 1.4516 0.6503 0.055 Uiso 1 1 calc R . .
H39B H 1.4070 1.4444 0.5595 0.055 Uiso 1 1 calc R . .
C40 C 1.5302(3) 1.4173(2) 0.64207(19) 0.0323(8) Uani 1 1 d . . .
C41 C 1.0371(5) 1.1547(5) -0.0893(4) 0.0823(16) Uani 1 1 d . . .
H41A H 1.0449 1.1776 -0.1379 0.123 Uiso 1 1 calc R . .
H41B H 1.1196 1.1673 -0.0555 0.123 Uiso 1 1 calc R . .
H41C H 0.9951 1.1892 -0.0525 0.123 Uiso 1 1 calc R . .
C42 C 0.8459(6) 1.0269(4) -0.1820(3) 0.0821(17) Uani 1 1 d . . .
H42A H 0.7913 1.0513 -0.1502 0.123 Uiso 1 1 calc R . .
H42B H 0.8077 0.9561 -0.2094 0.123 Uiso 1 1 calc R . .
H42C H 0.8592 1.0561 -0.2264 0.123 Uiso 1 1 calc R . .
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
O8 Mn1 O8 180.0 2_876 1_554
O8 Mn1 O1 90.25(11) 2_876 .
O8 Mn1 O1 89.75(11) 1_554 .
O8 Mn1 O1 89.75(11) 2_876 2_875
O8 Mn1 O1 90.25(11) 1_554 2_875
O1 Mn1 O1 179.999(1) . 2_875
O8 Mn1 O6 87.56(9) 2_876 2_886
O8 Mn1 O6 92.44(9) 1_554 2_886
O1 Mn1 O6 88.79(9) . 2_886
O1 Mn1 O6 91.21(9) 2_875 2_886
O8 Mn1 O6 92.44(9) 2_876 1_544
O8 Mn1 O6 87.56(9) 1_554 1_544
O1 Mn1 O6 91.21(9) . 1_544
O1 Mn1 O6 88.79(9) 2_875 1_544
O6 Mn1 O6 179.999(1) 2_886 1_544
C1 O1 Mn1 129.3(2) . .
C41 N1 C42 112.6(4) . .
O2 C1 O1 125.4(3) . .
O2 C1 C8 118.1(5) . .
O1 C1 C8 116.0(5) . .
O2 C1 C2 112.1(6) . .
O1 C1 C2 122.2(7) . .
C8 C1 C2 14.6(6) . .
O2 Mn2 O9 110.59(10) . 1_554
O2 Mn2 O12 86.81(10) . 1_655
O9 Mn2 O12 98.16(10) 1_554 1_655
O2 Mn2 O6 91.50(9) . 1_544
O9 Mn2 O6 105.19(9) 1_554 1_544
O12 Mn2 O6 155.59(9) 1_655 1_544
O2 Mn2 O5 146.69(10) . 1_544
O9 Mn2 O5 90.89(10) 1_554 1_544
O12 Mn2 O5 115.93(9) 1_655 1_544
O6 Mn2 O5 57.52(8) 1_544 1_544
O2 Mn2 O11 90.00(10) . 1_655
O9 Mn2 O11 148.50(10) 1_554 1_655
O12 Mn2 O11 58.15(9) 1_655 1_655
O6 Mn2 O11 97.53(9) 1_544 1_655
O5 Mn2 O11 83.09(9) 1_544 1_655
O2 Mn2 C32 84.59(10) . 1_655
O9 Mn2 C32 126.25(11) 1_554 1_655
O12 Mn2 C32 29.26(10) 1_655 1_655
O6 Mn2 C32 126.34(10) 1_544 1_655
O5 Mn2 C32 103.36(10) 1_544 1_655
O11 Mn2 C32 29.29(10) 1_655 1_655
O2 Mn2 C16 119.59(11) . 1_544
O9 Mn2 C16 98.88(10) 1_554 1_544
O12 Mn2 C16 140.30(10) 1_655 1_544
O6 Mn2 C16 28.86(9) 1_544 1_544
O5 Mn2 C16 28.66(9) 1_544 1_544
O11 Mn2 C16 90.53(9) 1_655 1_544
C32 Mn2 C16 118.17(11) 1_655 1_544
C1 O2 Mn2 140.1(2) . .
C3 C2 C7 121.1(13) . .
C3 C2 C1 117.6(12) . .
C7 C2 C1 121.3(11) . .
C5 O3 C14 114.6(11) . .
C2 C3 C4 118.6(12) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C15 O4 C11 120.6(8) . .
C3 C4 C5 119.9(11) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C16 O5 Mn2 90.10(19) . 1_566
O3 C5 C6 118.2(9) . .
O3 C5 C4 122.3(9) . .
C6 C5 C4 119.4(9) . .
C16 O6 Mn1 136.5(2) . 1_566
C16 O6 Mn2 91.8(2) . 1_566
Mn1 O6 Mn2 103.45(9) 1_566 1_566
C7 C6 C5 120.4(10) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C20 O7 C23 119.1(3) . .
C6 C7 C2 120.4(10) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C24 O8 Mn1 150.6(2) . 1_556
C13 C8 C9 119.2(8) . .
C13 C8 C1 118.8(7) . .
C9 C8 C1 122.0(8) . .
C24 O9 Mn2 111.7(2) . 1_556
C8 C9 C10 122.3(8) . .
C8 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
C28 O10 C31 116.6(3) . .
C11 C10 C9 116.8(8) . .
C11 C10 H10 121.6 . .
C9 C10 H10 121.6 . .
C32 O11 Mn2 86.8(2) . 1_455
C10 C11 O4 122.6(6) . .
C10 C11 C12 123.5(6) . .
O4 C11 C12 113.7(6) . .
C32 O12 Mn2 92.7(2) . 1_455
C11 C12 C13 118.4(6) . .
C11 C12 H12 120.8 . .
C13 C12 H12 120.8 . .
C36 O13 C39 119.6(3) . .
C8 C13 C12 119.8(7) . .
C8 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
O3 C14 C40 107.8(12) . .
O3 C14 H14A 110.2 . .
C40 C14 H14A 110.2 . .
O3 C14 H14B 110.2 . .
C40 C14 H14B 110.2 . .
H14A C14 H14B 108.5 . .
O4 C15 C40 115.7(10) . .
O4 C15 H15A 108.4 . .
C40 C15 H15A 108.4 . .
O4 C15 H15B 108.4 . .
C40 C15 H15B 108.4 . .
H15A C15 H15B 107.4 . .
O5 C16 O6 120.6(3) . .
O5 C16 C17 120.5(3) . .
O6 C16 C17 119.0(3) . .
O5 C16 Mn2 61.24(17) . 1_566
O6 C16 Mn2 59.33(17) . 1_566
C17 C16 Mn2 178.3(3) . 1_566
C22 C17 C18 120.2(3) . .
C22 C17 C16 119.7(3) . .
C18 C17 C16 120.1(3) . .
C17 C18 C19 120.2(4) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 118.9(3) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
O7 C20 C19 124.0(3) . .
O7 C20 C21 115.1(4) . .
C19 C20 C21 120.8(3) . .
C22 C21 C20 120.0(4) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C17 119.8(3) . .
C21 C22 H22 120.1 . .
C17 C22 H22 120.1 . .
O7 C23 C40 106.3(3) . .
O7 C23 H23A 110.5 . .
C40 C23 H23A 110.5 . .
O7 C23 H23B 110.5 . .
C40 C23 H23B 110.5 . .
H23A C23 H23B 108.7 . .
O8 C24 O9 123.0(3) . .
O8 C24 C25 118.4(3) . .
O9 C24 C25 118.6(3) . .
C26 C25 C30 118.8(3) . .
C26 C25 C24 118.8(3) . .
C30 C25 C24 122.3(3) . .
C25 C26 C27 120.8(4) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C26 C27 C28 119.0(4) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C29 C28 O10 116.0(3) . .
C29 C28 C27 120.2(3) . .
O10 C28 C27 123.9(3) . .
C30 C29 C28 120.2(4) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C29 C30 C25 120.8(4) . .
C29 C30 H30 119.6 . .
C25 C30 H30 119.6 . .
O10 C31 C40 107.1(3) . .
O10 C31 H31A 110.3 . .
C40 C31 H31A 110.3 . .
O10 C31 H31B 110.3 . .
C40 C31 H31B 110.3 . .
H31A C31 H31B 108.6 . .
O12 C32 O11 120.7(3) . .
O12 C32 C33 119.4(3) . .
O11 C32 C33 119.9(3) . .
O12 C32 Mn2 58.05(17) . 1_455
O11 C32 Mn2 63.93(18) . 1_455
C33 C32 Mn2 167.7(3) . 1_455
C34 C33 C38 118.6(3) . .
C34 C33 C32 120.1(3) . .
C38 C33 C32 121.3(3) . .
C35 C34 C33 120.5(3) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C36 C35 C34 120.7(4) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C35 C36 O13 125.1(4) . .
C35 C36 C37 119.5(3) . .
O13 C36 C37 115.4(4) . .
C38 C37 C36 119.8(4) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C33 120.8(4) . .
C37 C38 H38 119.6 . .
C33 C38 H38 119.6 . .
O13 C39 C40 110.7(3) . .
O13 C39 H39A 109.5 . .
C40 C39 H39A 109.5 . .
O13 C39 H39B 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 108.1 . .
C15 C40 C23 110.3(7) . .
C15 C40 C39 109.5(5) . .
C23 C40 C39 109.2(3) . .
C15 C40 C31 109.4(7) . .
C23 C40 C31 109.7(3) . .
C39 C40 C31 108.8(3) . .
C15 C40 C14 6.0(12) . .
C23 C40 C14 105.6(10) . .
C39 C40 C14 115.1(7) . .
C31 C40 C14 108.3(9) . .
N1 C41 H41A 109.5 . .
N1 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N1 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N1 C42 H42A 109.5 . .
N1 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N1 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O8 2.121(3) 2_876
Mn1 O8 2.121(3) 1_554
Mn1 O1 2.147(2) .
Mn1 O1 2.147(2) 2_875
Mn1 O6 2.241(2) 2_886
Mn1 O6 2.241(2) 1_544
O1 C1 1.263(5) .
N1 C41 1.424(7) .
N1 C42 1.489(7) .
C1 O2 1.242(5) .
C1 C8 1.458(10) .
C1 C2 1.565(14) .
Mn2 O2 2.071(2) .
Mn2 O9 2.119(2) 1_554
Mn2 O12 2.189(2) 1_655
Mn2 O6 2.265(2) 1_544
Mn2 O5 2.307(2) 1_544
Mn2 O11 2.318(2) 1_655
Mn2 C32 2.577(4) 1_655
Mn2 C16 2.632(3) 1_544
C2 C3 1.38(2) .
C2 C7 1.411(18) .
O3 C5 1.376(11) .
O3 C14 1.38(2) .
C3 C4 1.41(2) .
C3 H3 0.9500 .
O4 C15 1.334(16) .
O4 C11 1.373(7) .
C4 C5 1.428(16) .
C4 H4 0.9500 .
O5 C16 1.262(4) .
O5 Mn2 2.307(2) 1_566
C5 C6 1.385(14) .
O6 C16 1.271(4) .
O6 Mn1 2.241(2) 1_566
O6 Mn2 2.265(2) 1_566
C6 C7 1.366(13) .
C6 H6 0.9500 .
O7 C20 1.370(5) .
O7 C23 1.419(4) .
C7 H7 0.9500 .
O8 C24 1.250(4) .
O8 Mn1 2.121(3) 1_556
C8 C13 1.389(12) .
C8 C9 1.391(16) .
O9 C24 1.268(4) .
O9 Mn2 2.119(2) 1_556
C9 C10 1.397(14) .
C9 H9 0.9500 .
O10 C28 1.375(4) .
O10 C31 1.423(4) .
C10 C11 1.361(10) .
C10 H10 0.9500 .
O11 C32 1.263(4) .
O11 Mn2 2.318(2) 1_455
C11 C12 1.397(9) .
O12 C32 1.261(4) .
O12 Mn2 2.189(2) 1_455
C12 C13 1.399(8) .
C12 H12 0.9500 .
O13 C36 1.360(4) .
O13 C39 1.408(5) .
C13 H13 0.9500 .
C14 C40 1.59(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C40 1.501(15) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.494(5) .
C16 Mn2 2.632(3) 1_566
C17 C22 1.383(5) .
C17 C18 1.385(5) .
C18 C19 1.396(5) .
C18 H18 0.9500 .
C19 C20 1.381(6) .
C19 H19 0.9500 .
C20 C21 1.383(5) .
C21 C22 1.380(5) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C40 1.506(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.484(5) .
C25 C26 1.384(5) .
C25 C30 1.385(5) .
C26 C27 1.386(5) .
C26 H26 0.9500 .
C27 C28 1.392(6) .
C27 H27 0.9500 .
C28 C29 1.375(5) .
C29 C30 1.369(5) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C40 1.533(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.490(5) .
C32 Mn2 2.577(4) 1_455
C33 C34 1.385(5) .
C33 C38 1.390(5) .
C34 C35 1.380(5) .
C34 H34 0.9500 .
C35 C36 1.360(6) .
C35 H35 0.9500 .
C36 C37 1.399(6) .
C37 C38 1.372(6) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.524(5) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
