#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:48:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178793 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/47/4104793.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_4104793
loop_
_publ_author_name
'Madhab C. Das'
'Parimal K. Bharadwaj'
_publ_section_title
;
 A Porous Coordination Polymer Exhibiting Reversible Single-Crystal to
 Single-Crystal Substitution Reactions at Mn(II) Centers by Nitrile Guest
 Molecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10942
_journal_page_last               10949
_journal_paper_doi               10.1021/ja9006035
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C34 H40 Mn2 N6 O13'
_chemical_formula_weight         850.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.606(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.918(5)
_cell_length_b                   15.596(5)
_cell_length_c                   16.442(5)
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.1
_cell_volume                     3684(2)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23963
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.8881
_exptl_absorpt_correction_T_min  0.8691
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABAS 2.10 (Bruker 2003)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1392P)²+1.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                4817
_reflns_number_total             9102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9006035_si_002_01.cif
_cod_data_source_block           complex1a
_cod_database_code               4104793
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Mn1 Mn 0.74609(9) 0.06840(6) 0.03709(6) 0.0329(3) Uani 1 1 d .
Mn2 Mn 0.72412(9) 0.35406(6) -0.04599(6) 0.0314(4) Uani 1 1 d .
O2 O 0.7371(4) 0.4349(3) -0.1543(3) 0.0337(12) Uani 1 1 d .
O6 O 0.7621(4) -0.0110(3) 0.1536(3) 0.0286(13) Uani 1 1 d .
O5 O 0.7559(4) -0.0825(3) 0.0367(3) 0.0324(13) Uani 1 1 d .
O8 O 0.7253(4) 0.3305(3) 0.0812(3) 0.0340(13) Uani 1 1 d .
O1 O 0.7546(4) 0.5036(3) -0.0351(3) 0.0330(14) Uani 1 1 d .
O3 O 0.7224(4) 0.0952(3) -0.0932(3) 0.0353(13) Uani 1 1 d .
C6 C 0.7193(5) 0.1635(4) -0.2233(4) 0.0322(15) Uani 1 1 d .
O4 O 0.6932(4) 0.2354(3) -0.1052(3) 0.0314(15) Uani 1 1 d .
C2 C 0.7386(5) 0.0859(4) -0.3446(4) 0.0263(15) Uani 1 1 d .
C7 C 0.7111(6) 0.1658(4) -0.1333(4) 0.0342(17) Uani 1 1 d .
N3 N 0.5712(5) 0.3916(4) -0.0764(4) 0.0329(17) Uani 1 1 d .
C8 C 0.7506(5) 0.5031(4) -0.1125(4) 0.0296(16) Uani 1 1 d .
C16 C 0.7697(5) -0.1644(4) 0.1631(4) 0.0291(16) Uani 1 1 d .
C1 C 0.7266(5) 0.0860(4) -0.2627(4) 0.0259(15) Uani 1 1 d .
H1 H 0.7235 0.0345 -0.2351 0.031 Uiso 1 1 calc R
C21 C 0.7623(5) -0.0812(4) 0.1147(4) 0.0296(16) Uani 1 1 d .
N4 N 0.7177(5) 0.1030(3) 0.3745(4) 0.0261(17) Uani 1 1 d .
H4 H 0.6844 0.0948 0.4081 0.048 Uiso 1 1 calc R
O7 O 0.7550(5) 0.1922(3) 0.0898(3) 0.0338(18) Uani 1 1 d .
C15 C 0.7677(5) -0.1636(4) 0.2474(4) 0.0289(16) Uani 1 1 d .
H15 H 0.7649 -0.1116 0.2744 0.035 Uiso 1 1 calc R
N2 N 0.7372(5) 0.3180(3) -0.3881(4) 0.0344(18) Uani 1 1 d .
H2 H 0.7616 0.3180 -0.4297 0.049 Uiso 1 1 calc R
N1 N 0.9024(5) 0.0704(4) 0.0620(4) 0.0409(17) Uani 1 1 d .
OW2 O 0.8775(5) 0.3384(4) -0.0173(4) 0.038(6) Uani 1 1 d .
C14 C 1.2018(6) 0.1020(4) 0.1351(4) 0.039(2) Uani 1 1 d .
H14A H 1.2229 0.0958 0.1960 0.046 Uiso 1 1 calc R
H14B H 1.2285 0.0552 0.1105 0.046 Uiso 1 1 calc R
C20 C 0.7301(5) 0.2604(4) 0.2090(4) 0.0280(16) Uani 1 1 d .
C18 C 0.7211(6) 0.1802(4) 0.3338(4) 0.0314(17) Uani 1 1 d .
C19 C 0.7264(5) 0.1826(4) 0.2491(4) 0.0300(17) Uani 1 1 d .
H19 H 0.7273 0.1316 0.2200 0.036 Uiso 1 1 calc R
C3 C 0.7407(5) 0.1640(4) -0.3850(4) 0.0307(17) Uani 1 1 d .
H3 H 0.7482 0.1640 -0.4393 0.037 Uiso 1 1 calc R
C28 C 0.7802(6) 0.0346(4) 0.3589(4) 0.030(2) Uani 1 1 d .
H28A H 0.7607 0.0190 0.2997 0.048 Uiso 1 1 calc R
H28B H 0.7733 -0.0157 0.3914 0.048 Uiso 1 1 calc R
C5 C 0.7201(5) 0.2403(4) -0.2659(4) 0.0329(17) Uani 1 1 d .
H5 H 0.7125 0.2917 -0.2398 0.040 Uiso 1 1 calc R
C4 C 0.7319(5) 0.2418(4) -0.3469(4) 0.0303(17) Uani 1 1 d .
C10 C 1.0560(7) 0.0173(5) 0.1236(5) 0.050(2) Uani 1 1 d .
H10 H 1.0932 -0.0277 0.1507 0.060 Uiso 1 1 calc R
C22 C 0.7362(5) 0.2602(4) 0.1188(4) 0.0296(16) Uani 1 1 d .
C11 C 1.0970(6) 0.0933(4) 0.1080(4) 0.0363(19) Uani 1 1 d .
C17 C 0.7754(5) -0.2410(4) 0.1229(4) 0.0338(18) Uani 1 1 d .
H17 H 0.7771 -0.2409 0.0668 0.041 Uiso 1 1 calc R
C25 C 0.8813(6) 0.0595(4) 0.3814(5) 0.0384(19) Uani 1 1 d .
C26 C 0.4266(6) 0.4075(5) -0.0399(5) 0.041(2) Uani 1 1 d .
H26 H 0.3944 0.4003 0.0008 0.050 Uiso 1 1 calc R
C27 C 0.5177(7) 0.3857(5) -0.0223(5) 0.035(2) Uani 1 1 d .
H27 H 0.5456 0.3650 0.0316 0.054 Uiso 1 1 calc R
N6 N 0.4693(6) 0.1491(4) 0.7979(6) 0.044(2) Uani 1 1 d .
C24 C 0.4329(6) 0.4474(5) -0.1762(5) 0.045(2) Uani 1 1 d .
H24 H 0.4055 0.4684 -0.2301 0.053 Uiso 1 1 calc R
C13 C 0.9419(7) 0.1436(5) 0.0467(5) 0.045(2) Uani 1 1 d .
H13 H 0.9036 0.1884 0.0209 0.064 Uiso 1 1 calc R
C23 C 0.5247(7) 0.4235(5) -0.1543(5) 0.049(2) Uani 1 1 d .
H23 H 0.5576 0.4291 -0.1946 0.059 Uiso 1 1 calc R
C9 C 0.9621(7) 0.0081(5) 0.0995(5) 0.048(2) Uani 1 1 d .
H9 H 0.9373 -0.0443 0.1096 0.057 Uiso 1 1 calc R
OW1 O 0.5992(5) 0.0582(5) 0.0292(5) 0.043(2) Uani 1 1 d .
C12 C 1.0369(7) 0.1554(5) 0.0675(5) 0.051(2) Uani 1 1 d .
H12 H 1.0606 0.2069 0.0538 0.061 Uiso 1 1 calc R
N5 N 0.5317(7) 0.7724(8) 0.7683(7) 0.050(4) Uani 1 1 d .
C32 C 0.4626(9) 0.1797(10) 0.8793(8) 0.034(8) Uani 1 1 d .
H32A H 0.4564 0.2410 0.8778 0.097 Uiso 1 1 calc R
H32B H 0.5178 0.1638 0.9221 0.097 Uiso 1 1 calc R
H32C H 0.4093 0.1545 0.8921 0.097 Uiso 1 1 calc R
C29 C 0.5195(10) 0.6839(10) 0.7438(15) 0.045(7) Uani 1 1 d .
H29A H 0.5091 0.6507 0.7896 0.084 Uiso 1 1 calc R
H29B H 0.5744 0.6634 0.7301 0.084 Uiso 1 1 calc R
H29C H 0.4669 0.6783 0.6954 0.084 Uiso 1 1 calc R
O10 O 0.4805(10) 0.0166(7) 0.8469(8) 0.049(6) Uani 1 1 d .
C33 C 0.4724(9) 0.2037(8) 0.7289(7) 0.054(4) Uani 1 1 d .
H33A H 0.4649 0.2623 0.7439 0.085 Uiso 1 1 calc R
H33B H 0.4231 0.1885 0.6802 0.085 Uiso 1 1 calc R
H33C H 0.5312 0.1971 0.7163 0.085 Uiso 1 1 calc R
O9 O 0.5444(14) 0.818(2) 0.6404(11) 0.045(3) Uani 1 1 d .
C34 C 0.4774(10) 0.0652(7) 0.7887(9) 0.049(5) Uani 1 1 d .
H34 H 0.4806 0.0435 0.7369 0.089 Uiso 1 1 calc R
C30 C 0.5299(11) 0.7969(13) 0.8520(9) 0.052(9) Uani 1 1 d .
H30A H 0.5183 0.7472 0.8821 0.096 Uiso 1 1 calc R
H30B H 0.4815 0.8383 0.8487 0.096 Uiso 1 1 calc R
H30C H 0.5888 0.8214 0.8811 0.096 Uiso 1 1 calc R
C31 C 0.5446(15) 0.8336(15) 0.7150(14) 0.047(16) Uani 1 1 d .
H31 H 0.5539 0.8898 0.7344 0.091 Uiso 1 1 calc R
OW3 O 0.9604(8) 0.4916(7) 0.0629(9) 0.049(6) 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'
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
O7 Mn1 O3 102.19(18) . .
O7 Mn1 OW1 92.4(3) . .
O3 Mn1 OW1 93.6(3) . .
O7 Mn1 O6 100.05(18) . .
O3 Mn1 O6 157.67(17) . .
OW1 Mn1 O6 83.3(2) . .
O7 Mn1 N1 88.0(2) . .
O3 Mn1 N1 93.6(2) . .
OW1 Mn1 N1 172.4(2) . .
O6 Mn1 N1 89.1(2) . .
O7 Mn1 O5 156.79(19) . .
O3 Mn1 O5 100.79(16) . .
OW1 Mn1 O5 89.4(3) . .
O6 Mn1 O5 57.18(15) . .
N1 Mn1 O5 87.3(2) . .
O7 Mn1 C21 128.6(2) . .
O3 Mn1 C21 129.16(19) . .
OW1 Mn1 C21 85.6(2) . .
O6 Mn1 C21 28.69(17) . .
N1 Mn1 C21 88.2(2) . .
O5 Mn1 C21 28.49(17) . .
O4 Mn2 O8 104.45(18) . .
O4 Mn2 OW2 95.0(2) . .
O8 Mn2 OW2 92.1(2) . .
O4 Mn2 O2 100.60(18) . .
O8 Mn2 O2 154.95(17) . .
OW2 Mn2 O2 85.8(2) . .
O4 Mn2 N3 92.5(2) . .
O8 Mn2 N3 90.2(2) . .
OW2 Mn2 N3 171.4(2) . .
O2 Mn2 N3 88.7(2) . .
O4 Mn2 O1 157.16(18) . .
O8 Mn2 O1 98.32(17) . .
OW2 Mn2 O1 85.8(2) . .
O2 Mn2 O1 56.65(16) . .
N3 Mn2 O1 85.6(2) . .
C8 O2 Mn2 94.4(4) . .
C21 O6 Mn1 93.4(4) . .
C21 O5 Mn1 88.2(4) . .
C22 O8 Mn2 127.4(4) . .
C8 O1 Mn2 87.8(4) . .
C7 O3 Mn1 131.1(4) . .
C1 C6 C5 120.1(6) . .
C1 C6 C7 120.9(6) . .
C5 C6 C7 119.0(6) . .
C7 O4 Mn2 155.7(6) . .
C3 C2 C1 118.8(6) . .
C3 C2 C8 120.6(6) . 2_644
C1 C2 C8 120.6(5) . 2_644
O4 C7 O3 125.4(6) . .
O4 C7 C6 117.9(6) . .
O3 C7 C6 116.7(6) . .
C27 N3 C23 113.4(8) . .
C27 N3 Mn2 125.1(6) . .
C23 N3 Mn2 121.5(5) . .
O2 C8 O1 121.1(6) . .
O2 C8 C2 119.6(6) . 2_654
O1 C8 C2 119.3(6) . 2_654
C17 C16 C15 120.3(6) . .
C17 C16 C21 119.7(6) . .
C15 C16 C21 120.0(6) . .
C6 C1 C2 119.6(6) . .
C6 C1 H1 120.2 . .
C2 C1 H1 120.2 . .
O5 C21 O6 121.3(6) . .
O5 C21 C16 119.9(6) . .
O6 C21 C16 118.9(6) . .
O5 C21 Mn1 63.3(3) . .
O6 C21 Mn1 57.9(3) . .
C16 C21 Mn1 176.6(5) . .
C18 N4 C28 115.8(7) . .
C18 N4 H4 123.00 . .
C28 N4 H4 121.6 . .
C22 O7 Mn1 163.3(6) . .
C20 C15 C16 120.3(6) 2_645 .
C20 C15 H15 119.9 2_645 .
C16 C15 H15 119.8 . .
C4 N2 C14 122.9(6) . 4_565
C4 N2 H2 118.5 . .
C14 N2 H2 118.6 4_565 .
C13 N1 C9 115.4(8) . .
C13 N1 Mn1 117.6(6) . .
C9 N1 Mn1 126.5(5) . .
N2 C14 C11 114.8(6) 4_666 .
N2 C14 H14A 108.5 4_666 .
C11 C14 H14A 108.6 . .
N2 C14 H14B 108.6 4_666 .
C11 C14 H14B 108.6 . .
H14A C14 H14B 107.5 . .
C15 C20 C19 120.1(6) 2_655 .
C15 C20 C22 120.8(6) 2_655 .
C19 C20 C22 119.0(6) . .
N4 C18 C19 120.6(6) . .
N4 C18 C17 120.5(6) . 2_655
C19 C18 C17 117.9(6) . 2_655
C20 C19 C18 120.2(6) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.9 . .
C4 C3 C2 122.2(6) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
N4 C28 C25 113.8(6) . .
N4 C28 H28A 108.9 . .
C25 C28 H28A 108.7 . .
N4 C28 H28B 108.9 . .
C25 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
C4 C5 C6 121.1(6) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.4 . .
N2 C4 C3 120.5(6) . .
N2 C4 C5 121.4(6) . .
C3 C4 C5 118.1(6) . .
C9 C10 C11 120.5(8) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.8 . .
O7 C22 O8 125.4(6) . .
O7 C22 C20 117.7(6) . .
O8 C22 C20 116.8(5) . .
C12 C11 C10 115.5(9) . .
C12 C11 C14 124.9(7) . .
C10 C11 C14 119.6(7) . .
C16 C17 C18 120.1(6) . 2_645
C16 C17 H17 119.9 . .
C18 C17 H17 120.0 2_645 .
C24 C25 C26 116.5(8) 4_666 4_666
C24 C25 C28 121.9(7) 4_666 .
C26 C25 C28 121.5(7) 4_666 .
C27 C26 C25 120.2(7) . 4_565
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 4_565 .
N3 C27 C26 125.5(7) . .
N3 C27 H27 117.2 . .
C26 C27 H27 117.2 . .
C34 N6 C33 118.2(10) . .
C34 N6 C32 117.8(10) . .
C33 N6 C32 124.0(9) . .
C23 C24 C25 120.2(8) . 4_565
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 4_565 .
N1 C13 C12 122.9(8) . .
N1 C13 H13 118.5 . .
C12 C13 H13 118.6 . .
C24 C23 N3 124.2(8) . .
C24 C23 H23 117.9 . .
N3 C23 H23 117.9 . .
N1 C9 C10 124.0(8) . .
N1 C9 H9 118.0 . .
C10 C9 H9 118.0 . .
C11 C12 C13 121.5(8) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C31 N5 C29 123.0(16) . .
C31 N5 C30 117.6(15) . .
C29 N5 C30 119.4(14) . .
N6 C32 H32A 109.4 . .
N6 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N6 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N5 C29 H29A 109.4 . .
N5 C29 H29B 109.6 . .
H29A C29 H29B 109.5 . .
N5 C29 H29C 109.4 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N6 C33 H33A 109.5 . .
N6 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N6 C33 H33C 109.4 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O10 C34 N6 120.5(13) . .
O10 C34 H34 119.7 . .
N6 C34 H34 119.8 . .
N5 C30 H30A 109.5 . .
N5 C30 H30B 109.4 . .
H30A C30 H30B 109.5 . .
N5 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O9 C31 N5 123(2) . .
O9 C31 H31 118.4 . .
N5 C31 H31 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O7 2.106(5) .
Mn1 O3 2.117(4) .
Mn1 OW1 2.166(7) .
Mn1 O6 2.239(4) .
Mn1 N1 2.257(7) .
Mn1 O5 2.358(5) .
Mn1 C21 2.637(7) .
Mn2 O4 2.084(5) .
Mn2 O8 2.120(5) .
Mn2 OW2 2.222(7) .
Mn2 O2 2.232(4) .
Mn2 N3 2.275(8) .
Mn2 O1 2.373(5) .
O2 C8 1.254(7) .
O6 C21 1.268(7) .
O5 C21 1.258(7) .
O8 C22 1.248(7) .
O1 C8 1.259(7) .
O3 C7 1.273(8) .
C6 C1 1.390(8) .
C6 C5 1.391(9) .
C6 C7 1.519(9) .
O4 C7 1.236(8) .
C2 C3 1.394(8) .
C2 C1 1.401(9) .
C2 C8 1.502(9) 2_644
N3 C27 1.350(9) .
N3 C23 1.376(10) .
C8 C2 1.502(9) 2_654
C16 C17 1.380(9) .
C16 C15 1.393(9) .
C16 C21 1.513(9) .
C1 H1 0.9300 .
N4 C18 1.385(8) .
N4 C28 1.484(10) .
N4 H4 0.8600 .
O7 C22 1.225(7) .
C15 C20 1.382(9) 2_645
C15 H15 0.9300 .
N2 C4 1.383(8) .
N2 C14 1.441(8) 4_565
N2 H2 0.8600 .
N1 C13 1.340(10) .
N1 C9 1.349(10) .
C14 N2 1.441(8) 4_666
C14 C11 1.512(12) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C20 C15 1.382(9) 2_655
C20 C19 1.388(9) .
C20 C22 1.508(8) .
C18 C19 1.408(9) .
C18 C17 1.410(9) 2_655
C19 H19 0.9300 .
C3 C4 1.385(9) .
C3 H3 0.9300 .
C28 C25 1.504(13) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C5 C4 1.388(9) .
C5 H5 0.9300 .
C10 C9 1.356(12) .
C10 C11 1.389(11) .
C10 H10 0.9300 .
C11 C12 1.366(11) .
C17 C18 1.410(9) 2_645
C17 H17 0.9300 .
C25 C24 1.376(10) 4_666
C25 C26 1.389(11) 4_666
C26 C27 1.352(12) .
C26 C25 1.389(11) 4_565
C26 H26 0.9300 .
C27 H27 0.9300 .
N6 C34 1.321(11) .
N6 C33 1.430(10) .
N6 C32 1.450(11) .
C24 C23 1.371(12) .
C24 C25 1.376(10) 4_565
C24 H24 0.9300 .
C13 C12 1.375(13) .
C13 H13 0.9300 .
C23 H23 0.9300 .
C9 H9 0.9300 .
C12 H12 0.9300 .
N5 C31 1.34(3) .
N5 C29 1.434(11) .
N5 C30 1.436(11) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
O10 C34 1.215(11) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
O9 C31 1.25(3) .
C34 H34 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31 0.9300 .
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
O4 Mn2 O2 C8 176.8(5) . .
O8 Mn2 O2 C8 -3.1(8) . .
OW2 Mn2 O2 C8 -88.8(5) . .
N3 Mn2 O2 C8 84.6(5) . .
O1 Mn2 O2 C8 -1.0(4) . .
O7 Mn1 O6 C21 -175.7(5) . .
O3 Mn1 O6 C21 9.6(8) . .
OW1 Mn1 O6 C21 93.0(5) . .
N1 Mn1 O6 C21 -87.9(5) . .
O5 Mn1 O6 C21 -0.6(4) . .
O7 Mn1 O5 C21 12.8(8) . .
O3 Mn1 O5 C21 -175.5(4) . .
OW1 Mn1 O5 C21 -81.9(5) . .
O6 Mn1 O5 C21 0.6(4) . .
N1 Mn1 O5 C21 91.3(5) . .
O4 Mn2 O8 C22 21.2(7) . .
OW2 Mn2 O8 C22 -74.5(7) . .
O2 Mn2 O8 C22 -158.9(6) . .
N3 Mn2 O8 C22 113.8(7) . .
O1 Mn2 O8 C22 -160.6(6) . .
O4 Mn2 O1 C8 -4.3(8) . .
O8 Mn2 O1 C8 -179.8(5) . .
OW2 Mn2 O1 C8 88.7(5) . .
O2 Mn2 O1 C8 1.0(4) . .
N3 Mn2 O1 C8 -90.2(5) . .
O7 Mn1 O3 C7 -3.4(7) . .
OW1 Mn1 O3 C7 89.8(7) . .
O6 Mn1 O3 C7 171.2(6) . .
N1 Mn1 O3 C7 -92.2(7) . .
O5 Mn1 O3 C7 179.9(7) . .
C21 Mn1 O3 C7 177.1(6) . .
O8 Mn2 O4 C7 -96.3(11) . .
OW2 Mn2 O4 C7 -2.9(11) . .
O2 Mn2 O4 C7 83.7(11) . .
N3 Mn2 O4 C7 172.8(11) . .
O1 Mn2 O4 C7 88.3(13) . .
Mn2 O4 C7 O3 92.9(13) . .
Mn2 O4 C7 C6 -87.5(13) . .
Mn1 O3 C7 O4 -15.1(13) . .
Mn1 O3 C7 C6 165.3(5) . .
C1 C6 C7 O4 -171.2(7) . .
C5 C6 C7 O4 9.1(11) . .
C1 C6 C7 O3 8.4(11) . .
C5 C6 C7 O3 -171.3(7) . .
O4 Mn2 N3 C27 98.9(6) . .
O8 Mn2 N3 C27 -5.5(6) . .
O2 Mn2 N3 C27 -160.5(6) . .
O1 Mn2 N3 C27 -103.9(6) . .
O4 Mn2 N3 C23 -81.2(6) . .
O8 Mn2 N3 C23 174.3(6) . .
O2 Mn2 N3 C23 19.3(6) . .
O1 Mn2 N3 C23 76.0(6) . .
Mn2 O2 C8 O1 1.9(8) . .
Mn2 O2 C8 C2 -177.7(6) . 2_654
Mn2 O1 C8 O2 -1.8(7) . .
Mn2 O1 C8 C2 177.8(6) . 2_654
C5 C6 C1 C2 2.8(11) . .
C7 C6 C1 C2 -176.9(7) . .
C3 C2 C1 C6 -1.8(11) . .
C8 C2 C1 C6 178.2(7) 2_644 .
Mn1 O5 C21 O6 -1.0(7) . .
Mn1 O5 C21 C16 178.8(6) . .
Mn1 O6 C21 O5 1.1(8) . .
Mn1 O6 C21 C16 -178.8(6) . .
C17 C16 C21 O5 3.9(11) . .
C15 C16 C21 O5 -173.9(7) . .
C17 C16 C21 O6 -176.2(7) . .
C15 C16 C21 O6 6.0(11) . .
O7 Mn1 C21 O5 -173.6(4) . .
O3 Mn1 C21 O5 5.7(6) . .
OW1 Mn1 C21 O5 96.8(5) . .
O6 Mn1 C21 O5 -179.0(7) . .
N1 Mn1 C21 O5 -87.5(5) . .
O7 Mn1 C21 O6 5.4(6) . .
O3 Mn1 C21 O6 -175.3(4) . .
OW1 Mn1 C21 O6 -84.2(5) . .
N1 Mn1 C21 O6 91.5(5) . .
O5 Mn1 C21 O6 179.0(7) . .
O3 Mn1 O7 C22 95.9(17) . .
OW1 Mn1 O7 C22 1.7(17) . .
O6 Mn1 O7 C22 -82.0(17) . .
N1 Mn1 O7 C22 -170.8(17) . .
O5 Mn1 O7 C22 -92.4(18) . .
C21 Mn1 O7 C22 -84.6(17) . .
C17 C16 C15 C20 -1.0(12) . 2_645
C21 C16 C15 C20 176.8(7) . 2_645
O7 Mn1 N1 C13 -40.8(6) . .
O3 Mn1 N1 C13 61.3(6) . .
O6 Mn1 N1 C13 -140.9(6) . .
O5 Mn1 N1 C13 161.9(6) . .
C21 Mn1 N1 C13 -169.6(6) . .
O7 Mn1 N1 C9 131.4(6) . .
O3 Mn1 N1 C9 -126.5(6) . .
O6 Mn1 N1 C9 31.3(6) . .
O5 Mn1 N1 C9 -25.9(6) . .
C21 Mn1 N1 C9 2.6(6) . .
C28 N4 C18 C19 41.2(11) . .
C28 N4 C18 C17 -135.2(8) . 2_655
C15 C20 C19 C18 2.4(11) 2_655 .
C22 C20 C19 C18 179.4(7) . .
N4 C18 C19 C20 -179.0(7) . .
C17 C18 C19 C20 -2.9(12) 2_655 .
C1 C2 C3 C4 0.8(11) . .
C8 C2 C3 C4 -179.2(7) 2_644 .
C18 N4 C28 C25 57.8(9) . .
C1 C6 C5 C4 -2.8(12) . .
C7 C6 C5 C4 176.9(7) . .
C14 N2 C4 C3 161.0(8) 4_565 .
C14 N2 C4 C5 -19.9(12) 4_565 .
C2 C3 C4 N2 178.3(7) . .
C2 C3 C4 C5 -0.8(12) . .
C6 C5 C4 N2 -177.3(7) . .
C6 C5 C4 C3 1.8(12) . .
Mn1 O7 C22 O8 -105.1(16) . .
Mn1 O7 C22 C20 77.8(19) . .
Mn2 O8 C22 O7 5.6(12) . .
Mn2 O8 C22 C20 -177.3(5) . .
C15 C20 C22 O7 163.9(8) 2_655 .
C19 C20 C22 O7 -13.0(11) . .
C15 C20 C22 O8 -13.4(11) 2_655 .
C19 C20 C22 O8 169.7(7) . .
C9 C10 C11 C12 -0.5(11) . .
C9 C10 C11 C14 -179.8(7) . .
N2 C14 C11 C12 -2.5(10) 4_666 .
N2 C14 C11 C10 176.8(6) 4_666 .
C15 C16 C17 C18 0.6(12) . 2_645
C21 C16 C17 C18 -177.2(7) . 2_645
N4 C28 C25 C24 -125.6(7) . 4_666
N4 C28 C25 C26 52.2(9) . 4_666
C23 N3 C27 C26 0.5(11) . .
Mn2 N3 C27 C26 -179.7(6) . .
C25 C26 C27 N3 -1.3(12) 4_565 .
C9 N1 C13 C12 0.0(12) . .
Mn1 N1 C13 C12 173.0(7) . .
C25 C24 C23 N3 0.2(13) 4_565 .
C27 N3 C23 C24 0.1(11) . .
Mn2 N3 C23 C24 -179.8(6) . .
C13 N1 C9 C10 1.9(12) . .
Mn1 N1 C9 C10 -170.4(6) . .
C11 C10 C9 N1 -1.7(13) . .
C10 C11 C12 C13 2.3(12) . .
C14 C11 C12 C13 -178.4(7) . .
N1 C13 C12 C11 -2.1(14) . .
C33 N6 C34 O10 175.8(14) . .
C32 N6 C34 O10 -1(2) . .
C29 N5 C31 O9 4(3) . .
C30 N5 C31 O9 -177.2(19) . .
