#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:40:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179857 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/53/7015380.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_7015380
loop_
_publ_author_name
'Seidler-Egdal, Rune Kirk'
'Johansson, Frank B.'
'Veltzé, Sune'
'Skou, Eivind M.'
'Bond, Andrew D.'
'McKenzie, Christine J.'
_publ_section_title
;
 Tunability of the M(II)M(III)/M(II)(2) and M(III)(2)/M(II)M(III)
 (M=Mn, Co) couples in bis-μ-O,O'-carboxylato-μ-OR bridged complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3336
_journal_page_last               3345
_journal_paper_doi               10.1039/c0dt01552k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C38 H41 Mn2 N6 O5 +, Cl O4 -, C2 H3 N'
_chemical_formula_sum            'C40 H44 Cl Mn2 N7 O9'
_chemical_formula_weight         912.15
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.605(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8414(14)
_cell_length_b                   25.087(4)
_cell_length_c                   16.780(2)
_cell_measurement_reflns_used    11930
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      3.59
_cell_volume                     4072.1(10)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-22 (Bruker-Nonius, 2004)'
_computing_data_reduction        'SAINT v.7.06a'
_computing_molecular_graphics    'SHELXTL v.6.10'
_computing_publication_material  'SHELXTL v.6.10'
_computing_structure_refinement  'SHELXTL v.6.10'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice ω and φ 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  0.0947
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            46988
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         3.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         11930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0460
_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)+(0.0567P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                7682
_reflns_number_total             11930
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0dt01552k.txt
_cod_data_source_block           8_MeCN
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7015380
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.59110(3) 0.153854(13) 0.71965(2) 0.01575(8) Uani 1 1 d . . .
Mn2 Mn 0.28631(3) 0.170529(13) 0.79119(2) 0.01531(8) Uani 1 1 d . . .
O1 O 0.43249(15) 0.11511(6) 0.76567(9) 0.0167(3) Uani 1 1 d . . .
O2 O 0.64095(17) 0.21348(6) 0.80907(10) 0.0245(4) Uani 1 1 d . . .
O3 O 0.45100(18) 0.21669(7) 0.86517(11) 0.0275(4) Uani 1 1 d . . .
O4 O 0.44216(17) 0.20313(7) 0.64059(10) 0.0228(4) Uani 1 1 d . . .
O5 O 0.24722(17) 0.21974(6) 0.68752(10) 0.0230(4) Uani 1 1 d . . .
N1 N 0.59319(19) 0.07804(7) 0.64119(11) 0.0165(4) Uani 1 1 d . . .
N2 N 0.73467(19) 0.09620(7) 0.80135(11) 0.0184(4) Uani 1 1 d . . .
N3 N 0.73353(19) 0.17099(7) 0.63129(11) 0.0193(4) Uani 1 1 d . . .
N4 N 0.25978(19) 0.11360(7) 0.89647(11) 0.0160(4) Uani 1 1 d . . .
N5 N 0.12987(19) 0.10738(7) 0.73253(11) 0.0177(4) Uani 1 1 d . . .
N6 N 0.14203(19) 0.21085(7) 0.86001(11) 0.0181(4) Uani 1 1 d . . .
C1 C 0.4251(2) 0.06230(8) 0.77705(13) 0.0158(4) Uani 1 1 d . . .
C2 C 0.4394(2) 0.02677(9) 0.71479(13) 0.0163(4) Uani 1 1 d . . .
C3 C 0.4297(2) -0.02753(9) 0.72767(14) 0.0175(4) Uani 1 1 d . . .
H3A H 0.4390 -0.0512 0.6848 0.021 Uiso 1 1 calc R . .
C4 C 0.4070(2) -0.04906(9) 0.80071(14) 0.0169(4) Uani 1 1 d . . .
C5 C 0.3946(2) -0.01297(9) 0.86164(13) 0.0168(4) Uani 1 1 d . . .
H5A H 0.3803 -0.0262 0.9125 0.020 Uiso 1 1 calc R . .
C6 C 0.4022(2) 0.04198(9) 0.85116(13) 0.0160(4) Uani 1 1 d . . .
C7 C 0.3978(2) -0.10945(8) 0.81038(14) 0.0184(5) Uani 1 1 d . . .
C8 C 0.5412(2) -0.13352(9) 0.80838(15) 0.0229(5) Uani 1 1 d . . .
H8A H 0.6091 -0.1187 0.8530 0.034 Uiso 1 1 calc R . .
H8B H 0.5685 -0.1248 0.7566 0.034 Uiso 1 1 calc R . .
H8C H 0.5373 -0.1723 0.8142 0.034 Uiso 1 1 calc R . .
C9 C 0.2908(3) -0.13261(9) 0.74053(15) 0.0254(5) Uani 1 1 d . . .
H9A H 0.2021 -0.1144 0.7382 0.038 Uiso 1 1 calc R . .
H9B H 0.2792 -0.1708 0.7497 0.038 Uiso 1 1 calc R . .
H9C H 0.3230 -0.1274 0.6892 0.038 Uiso 1 1 calc R . .
C10 C 0.3548(3) -0.12542(9) 0.88963(15) 0.0247(5) Uani 1 1 d . . .
H10A H 0.2625 -0.1113 0.8910 0.037 Uiso 1 1 calc R . .
H10B H 0.4211 -0.1109 0.9353 0.037 Uiso 1 1 calc R . .
H10C H 0.3533 -0.1644 0.8937 0.037 Uiso 1 1 calc R . .
C11 C 0.4611(2) 0.04806(9) 0.63452(13) 0.0178(5) Uani 1 1 d . . .
H11A H 0.4612 0.0180 0.5963 0.021 Uiso 1 1 calc R . .
H11B H 0.3832 0.0719 0.6121 0.021 Uiso 1 1 calc R . .
C12 C 0.7122(2) 0.04451(9) 0.67838(13) 0.0195(5) Uani 1 1 d . . .
H12A H 0.7958 0.0564 0.6585 0.023 Uiso 1 1 calc R . .
H12B H 0.6938 0.0071 0.6611 0.023 Uiso 1 1 calc R . .
C13 C 0.7391(2) 0.04713(9) 0.76955(14) 0.0186(5) Uani 1 1 d . . .
C14 C 0.7731(2) 0.00236(10) 0.81706(15) 0.0236(5) Uani 1 1 d . . .
H14A H 0.7741 -0.0319 0.7929 0.028 Uiso 1 1 calc R . .
C15 C 0.8054(3) 0.00820(11) 0.89999(15) 0.0283(6) Uani 1 1 d . . .
H15A H 0.8301 -0.0219 0.9339 0.034 Uiso 1 1 calc R . .
C16 C 0.8015(3) 0.05831(11) 0.93324(15) 0.0275(6) Uani 1 1 d . . .
H16A H 0.8234 0.0632 0.9903 0.033 Uiso 1 1 calc R . .
C17 C 0.7653(2) 0.10113(10) 0.88240(14) 0.0239(5) Uani 1 1 d . . .
H17A H 0.7620 0.1355 0.9056 0.029 Uiso 1 1 calc R . .
C18 C 0.6102(2) 0.09628(9) 0.56053(13) 0.0201(5) Uani 1 1 d . . .
H18A H 0.5211 0.1105 0.5311 0.024 Uiso 1 1 calc R . .
H18B H 0.6364 0.0657 0.5293 0.024 Uiso 1 1 calc R . .
C19 C 0.7195(2) 0.13892(9) 0.56624(13) 0.0185(5) Uani 1 1 d . . .
C20 C 0.7972(3) 0.14575(10) 0.50634(15) 0.0240(5) Uani 1 1 d . . .
H20A H 0.7861 0.1222 0.4612 0.029 Uiso 1 1 calc R . .
C21 C 0.8916(3) 0.18726(11) 0.51270(16) 0.0289(6) Uani 1 1 d . . .
H21A H 0.9449 0.1930 0.4717 0.035 Uiso 1 1 calc R . .
C22 C 0.9067(3) 0.22003(10) 0.57940(16) 0.0274(6) Uani 1 1 d . . .
H22A H 0.9711 0.2486 0.5856 0.033 Uiso 1 1 calc R . .
C23 C 0.8266(2) 0.21051(10) 0.63714(15) 0.0232(5) Uani 1 1 d . . .
H23A H 0.8378 0.2331 0.6834 0.028 Uiso 1 1 calc R . .
C24 C 0.3854(2) 0.07992(9) 0.91831(13) 0.0176(5) Uani 1 1 d . . .
H24A H 0.3793 0.0593 0.9678 0.021 Uiso 1 1 calc R . .
H24B H 0.4678 0.1032 0.9306 0.021 Uiso 1 1 calc R . .
C25 C 0.1347(2) 0.08120(9) 0.87108(14) 0.0195(5) Uani 1 1 d . . .
H25A H 0.0534 0.1012 0.8821 0.023 Uiso 1 1 calc R . .
H25B H 0.1427 0.0480 0.9035 0.023 Uiso 1 1 calc R . .
C26 C 0.1126(2) 0.06710(9) 0.78256(14) 0.0177(5) Uani 1 1 d . . .
C27 C 0.0757(2) 0.01613(9) 0.75407(15) 0.0227(5) Uani 1 1 d . . .
H27A H 0.0649 -0.0117 0.7908 0.027 Uiso 1 1 calc R . .
C28 C 0.0549(2) 0.00644(10) 0.67230(16) 0.0263(5) Uani 1 1 d . . .
H28A H 0.0294 -0.0281 0.6517 0.032 Uiso 1 1 calc R . .
C29 C 0.0717(2) 0.04769(10) 0.62032(15) 0.0256(5) Uani 1 1 d . . .
H29A H 0.0576 0.0420 0.5634 0.031 Uiso 1 1 calc R . .
C30 C 0.1092(2) 0.09724(10) 0.65252(14) 0.0219(5) Uani 1 1 d . . .
H30A H 0.1209 0.1255 0.6166 0.026 Uiso 1 1 calc R . .
C31 C 0.2453(2) 0.14898(9) 0.96440(13) 0.0194(5) Uani 1 1 d . . .
H31A H 0.3372 0.1633 0.9891 0.023 Uiso 1 1 calc R . .
H31B H 0.2095 0.1283 1.0063 0.023 Uiso 1 1 calc R . .
C32 C 0.1484(2) 0.19455(9) 0.93633(14) 0.0181(5) Uani 1 1 d . . .
C33 C 0.0738(2) 0.21998(9) 0.98782(14) 0.0227(5) Uani 1 1 d . . .
H33A H 0.0796 0.2081 1.0421 0.027 Uiso 1 1 calc R . .
C34 C -0.0091(3) 0.26286(9) 0.95916(15) 0.0248(5) Uani 1 1 d . . .
H34A H -0.0601 0.2810 0.9937 0.030 Uiso 1 1 calc R . .
C35 C -0.0171(3) 0.27899(9) 0.88053(15) 0.0239(5) Uani 1 1 d . . .
H35A H -0.0742 0.3081 0.8595 0.029 Uiso 1 1 calc R . .
C36 C 0.0594(2) 0.25208(9) 0.83268(14) 0.0204(5) Uani 1 1 d . . .
H36A H 0.0535 0.2631 0.7780 0.025 Uiso 1 1 calc R . .
C37 C 0.5718(3) 0.22899(9) 0.86024(15) 0.0236(5) Uani 1 1 d . . .
H37A H 0.6170 0.2531 0.9002 0.028 Uiso 1 1 calc R . .
C38 C 0.3242(2) 0.22191(9) 0.63617(14) 0.0222(5) Uani 1 1 d . . .
H38A H 0.2878 0.2403 0.5874 0.027 Uiso 1 1 calc R . .
Cl1 Cl 0.21112(6) 0.10290(2) 0.42295(3) 0.02243(13) Uani 1 1 d . . .
O1A O 0.2230(2) 0.05066(7) 0.45841(11) 0.0352(5) Uani 1 1 d . . .
O1B O 0.06774(18) 0.11497(8) 0.39299(12) 0.0372(5) Uani 1 1 d . . .
O1C O 0.2858(2) 0.10438(8) 0.35710(12) 0.0399(5) Uani 1 1 d . . .
O1D O 0.2671(2) 0.14215(8) 0.48237(12) 0.0422(5) Uani 1 1 d . . .
N1S N 0.0196(3) 0.10156(10) 0.11387(16) 0.0430(6) Uani 1 1 d . . .
C1S C 0.0457(3) 0.13392(11) 0.16153(16) 0.0291(6) Uani 1 1 d . . .
C2S C 0.0786(3) 0.17603(11) 0.22092(17) 0.0381(7) Uani 1 1 d . . .
H2S1 H 0.0574 0.2107 0.1946 0.057 Uiso 1 1 d R . .
H2S2 H 0.1772 0.1745 0.2449 0.057 Uiso 1 1 d R . .
H2S3 H 0.0236 0.1714 0.2636 0.057 Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Mn1 O2 99.06(6) . . ?
O1 Mn1 O4 91.39(6) . . ?
O2 Mn1 O4 94.20(7) . . ?
O1 Mn1 N3 156.98(7) . . ?
O2 Mn1 N3 103.90(7) . . ?
O4 Mn1 N3 85.49(7) . . ?
O1 Mn1 N2 84.62(6) . . ?
O2 Mn1 N2 89.13(7) . . ?
O4 Mn1 N2 175.16(6) . . ?
N3 Mn1 N2 97.12(7) . . ?
O1 Mn1 N1 85.07(6) . . ?
O2 Mn1 N1 163.89(7) . . ?
O4 Mn1 N1 101.29(6) . . ?
N3 Mn1 N1 73.26(7) . . ?
N2 Mn1 N1 75.69(7) . . ?
O1 Mn2 O5 104.29(6) . . ?
O1 Mn2 O3 90.14(6) . . ?
O5 Mn2 O3 99.32(7) . . ?
O1 Mn2 N6 158.54(6) . . ?
O5 Mn2 N6 97.16(7) . . ?
O3 Mn2 N6 86.66(7) . . ?
O1 Mn2 N5 83.48(6) . . ?
O5 Mn2 N5 92.52(7) . . ?
O3 Mn2 N5 167.64(7) . . ?
N6 Mn2 N5 95.40(7) . . ?
O1 Mn2 N4 85.71(6) . . ?
O5 Mn2 N4 163.25(7) . . ?
O3 Mn2 N4 93.97(7) . . ?
N6 Mn2 N4 73.37(6) . . ?
N5 Mn2 N4 75.05(7) . . ?
C1 O1 Mn2 124.55(13) . . ?
C1 O1 Mn1 124.87(13) . . ?
Mn2 O1 Mn1 110.58(7) . . ?
C37 O2 Mn1 128.56(15) . . ?
C37 O3 Mn2 135.34(16) . . ?
C38 O4 Mn1 140.37(16) . . ?
C38 O5 Mn2 123.56(15) . . ?
C18 N1 C12 110.48(17) . . ?
C18 N1 C11 109.54(17) . . ?
C12 N1 C11 110.86(17) . . ?
C18 N1 Mn1 106.43(13) . . ?
C12 N1 Mn1 108.40(13) . . ?
C11 N1 Mn1 111.02(13) . . ?
C17 N2 C13 117.9(2) . . ?
C17 N2 Mn1 123.11(15) . . ?
C13 N2 Mn1 113.67(15) . . ?
C23 N3 C19 118.0(2) . . ?
C23 N3 Mn1 126.15(16) . . ?
C19 N3 Mn1 115.83(15) . . ?
C25 N4 C31 111.27(17) . . ?
C25 N4 C24 111.75(17) . . ?
C31 N4 C24 110.26(17) . . ?
C25 N4 Mn2 108.93(13) . . ?
C31 N4 Mn2 104.99(13) . . ?
C24 N4 Mn2 109.40(13) . . ?
C26 N5 C30 117.9(2) . . ?
C26 N5 Mn2 113.71(14) . . ?
C30 N5 Mn2 121.60(15) . . ?
C32 N6 C36 118.82(19) . . ?
C32 N6 Mn2 115.82(14) . . ?
C36 N6 Mn2 125.14(15) . . ?
O1 C1 C2 120.44(19) . . ?
O1 C1 C6 120.49(19) . . ?
C2 C1 C6 119.1(2) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C11 121.0(2) . . ?
C1 C2 C11 119.59(19) . . ?
C2 C3 C4 123.0(2) . . ?
C2 C3 H3A 118.5 . . ?
C4 C3 H3A 118.5 . . ?
C5 C4 C3 116.4(2) . . ?
C5 C4 C7 123.6(2) . . ?
C3 C4 C7 120.0(2) . . ?
C4 C5 C6 122.6(2) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C24 121.0(2) . . ?
C1 C6 C24 119.47(19) . . ?
C10 C7 C4 112.67(18) . . ?
C10 C7 C9 107.79(19) . . ?
C4 C7 C9 109.85(19) . . ?
C10 C7 C8 108.58(19) . . ?
C4 C7 C8 108.26(18) . . ?
C9 C7 C8 109.66(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C2 112.27(18) . . ?
N1 C11 H11A 109.2 . . ?
C2 C11 H11A 109.2 . . ?
N1 C11 H11B 109.2 . . ?
C2 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N1 C12 C13 112.37(18) . . ?
N1 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N1 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N2 C13 C14 122.5(2) . . ?
N2 C13 C12 115.5(2) . . ?
C14 C13 C12 122.0(2) . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
C14 C15 C16 119.2(2) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C17 C16 C15 118.9(2) . . ?
C17 C16 H16A 120.5 . . ?
C15 C16 H16A 120.5 . . ?
N2 C17 C16 122.7(2) . . ?
N2 C17 H17A 118.7 . . ?
C16 C17 H17A 118.7 . . ?
N1 C18 C19 111.33(18) . . ?
N1 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
N1 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N3 C19 C20 122.0(2) . . ?
N3 C19 C18 116.25(19) . . ?
C20 C19 C18 121.7(2) . . ?
C19 C20 C21 119.3(2) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C22 C21 C20 118.8(2) . . ?
C22 C21 H21A 120.6 . . ?
C20 C21 H21A 120.6 . . ?
C21 C22 C23 118.6(2) . . ?
C21 C22 H22A 120.7 . . ?
C23 C22 H22A 120.7 . . ?
N3 C23 C22 123.2(2) . . ?
N3 C23 H23A 118.4 . . ?
C22 C23 H23A 118.4 . . ?
N4 C24 C6 112.06(18) . . ?
N4 C24 H24A 109.2 . . ?
C6 C24 H24A 109.2 . . ?
N4 C24 H24B 109.2 . . ?
C6 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N4 C25 C26 112.20(17) . . ?
N4 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
N4 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N5 C26 C27 122.1(2) . . ?
N5 C26 C25 115.35(19) . . ?
C27 C26 C25 122.5(2) . . ?
C28 C27 C26 119.2(2) . . ?
C28 C27 H27A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C27 C28 C29 119.0(2) . . ?
C27 C28 H28A 120.5 . . ?
C29 C28 H28A 120.5 . . ?
C30 C29 C28 118.8(2) . . ?
C30 C29 H29A 120.6 . . ?
C28 C29 H29A 120.6 . . ?
N5 C30 C29 122.8(2) . . ?
N5 C30 H30A 118.6 . . ?
C29 C30 H30A 118.6 . . ?
N4 C31 C32 111.16(18) . . ?
N4 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N4 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N6 C32 C33 121.3(2) . . ?
N6 C32 C31 116.58(19) . . ?
C33 C32 C31 122.1(2) . . ?
C34 C33 C32 119.2(2) . . ?
C34 C33 H33A 120.4 . . ?
C32 C33 H33A 120.4 . . ?
C35 C34 C33 119.4(2) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C34 C35 C36 118.5(2) . . ?
C34 C35 H35A 120.7 . . ?
C36 C35 H35A 120.7 . . ?
N6 C36 C35 122.8(2) . . ?
N6 C36 H36A 118.6 . . ?
C35 C36 H36A 118.6 . . ?
O3 C37 O2 127.9(2) . . ?
O3 C37 H37A 116.0 . . ?
O2 C37 H37A 116.0 . . ?
O4 C38 O5 128.4(2) . . ?
O4 C38 H38A 115.8 . . ?
O5 C38 H38A 115.8 . . ?
O1A Cl1 O1C 109.18(12) . . ?
O1A Cl1 O1D 110.27(12) . . ?
O1C Cl1 O1D 109.33(12) . . ?
O1A Cl1 O1B 109.67(12) . . ?
O1C Cl1 O1B 109.47(12) . . ?
O1D Cl1 O1B 108.91(12) . . ?
N1S C1S C2S 178.8(3) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.4 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mn2 3.4553(6) . ?
Mn1 O1 2.1027(15) . ?
Mn1 O2 2.1115(16) . ?
Mn1 O4 2.1727(16) . ?
Mn1 N3 2.2612(19) . ?
Mn1 N2 2.2923(19) . ?
Mn1 N1 2.3154(19) . ?
Mn2 O1 2.1006(15) . ?
Mn2 O5 2.1100(16) . ?
Mn2 O3 2.1837(17) . ?
Mn2 N6 2.2308(19) . ?
Mn2 N5 2.3003(19) . ?
Mn2 N4 2.3234(18) . ?
O1 C1 1.343(3) . ?
O2 C37 1.252(3) . ?
O3 C37 1.246(3) . ?
O4 C38 1.242(3) . ?
O5 C38 1.249(3) . ?
N1 C18 1.467(3) . ?
N1 C12 1.483(3) . ?
N1 C11 1.488(3) . ?
N2 C17 1.343(3) . ?
N2 C13 1.346(3) . ?
N3 C23 1.341(3) . ?
N3 C19 1.343(3) . ?
N4 C25 1.471(3) . ?
N4 C31 1.472(3) . ?
N4 C24 1.486(3) . ?
N5 C26 1.345(3) . ?
N5 C30 1.345(3) . ?
N6 C32 1.335(3) . ?
N6 C36 1.343(3) . ?
C1 C2 1.400(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.385(3) . ?
C2 C11 1.500(3) . ?
C3 C4 1.394(3) . ?
C3 H3A 0.950 . ?
C4 C5 1.388(3) . ?
C4 C7 1.528(3) . ?
C5 C6 1.393(3) . ?
C5 H5A 0.950 . ?
C6 C24 1.507(3) . ?
C7 C10 1.521(3) . ?
C7 C9 1.538(3) . ?
C7 C8 1.542(3) . ?
C8 H8A 0.980 . ?
C8 H8B 0.980 . ?
C8 H8C 0.980 . ?
C9 H9A 0.980 . ?
C9 H9B 0.980 . ?
C9 H9C 0.980 . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C12 C13 1.505(3) . ?
C12 H12A 0.990 . ?
C12 H12B 0.990 . ?
C13 C14 1.382(3) . ?
C14 C15 1.377(3) . ?
C14 H14A 0.950 . ?
C15 C16 1.378(4) . ?
C15 H15A 0.950 . ?
C16 C17 1.377(3) . ?
C16 H16A 0.950 . ?
C17 H17A 0.950 . ?
C18 C19 1.508(3) . ?
C18 H18A 0.990 . ?
C18 H18B 0.990 . ?
C19 C20 1.381(3) . ?
C20 C21 1.387(3) . ?
C20 H20A 0.950 . ?
C21 C22 1.375(4) . ?
C21 H21A 0.950 . ?
C22 C23 1.378(3) . ?
C22 H22A 0.950 . ?
C23 H23A 0.950 . ?
C24 H24A 0.990 . ?
C24 H24B 0.990 . ?
C25 C26 1.503(3) . ?
C25 H25A 0.990 . ?
C25 H25B 0.990 . ?
C26 C27 1.390(3) . ?
C27 C28 1.371(3) . ?
C27 H27A 0.950 . ?
C28 C29 1.383(4) . ?
C28 H28A 0.950 . ?
C29 C30 1.378(3) . ?
C29 H29A 0.950 . ?
C30 H30A 0.950 . ?
C31 C32 1.508(3) . ?
C31 H31A 0.990 . ?
C31 H31B 0.990 . ?
C32 C33 1.388(3) . ?
C33 C34 1.382(3) . ?
C33 H33A 0.950 . ?
C34 C35 1.369(3) . ?
C34 H34A 0.950 . ?
C35 C36 1.374(3) . ?
C35 H35A 0.950 . ?
C36 H36A 0.950 . ?
C37 H37A 0.950 . ?
C38 H38A 0.950 . ?
Cl1 O1A 1.4351(18) . ?
Cl1 O1C 1.4356(18) . ?
Cl1 O1D 1.4373(19) . ?
Cl1 O1B 1.4403(19) . ?
N1S C1S 1.135(3) . ?
C1S C2S 1.448(4) . ?
C2S H2S1 0.980 . ?
C2S H2S2 0.980 . ?
C2S H2S3 0.980 . ?
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
_geom_torsion_publ_flag
O5 Mn2 O1 C1 -133.39(16) . . . . ?
O3 Mn2 O1 C1 126.95(16) . . . . ?
N6 Mn2 O1 C1 45.8(3) . . . . ?
N5 Mn2 O1 C1 -42.43(16) . . . . ?
N4 Mn2 O1 C1 32.98(16) . . . . ?
O5 Mn2 O1 Mn1 46.45(8) . . . . ?
O3 Mn2 O1 Mn1 -53.21(8) . . . . ?
N6 Mn2 O1 Mn1 -134.40(16) . . . . ?
N5 Mn2 O1 Mn1 137.41(8) . . . . ?
N4 Mn2 O1 Mn1 -147.18(8) . . . . ?
O2 Mn1 O1 C1 -129.88(16) . . . . ?
O4 Mn1 O1 C1 135.64(16) . . . . ?
N3 Mn1 O1 C1 53.9(3) . . . . ?
N2 Mn1 O1 C1 -41.63(16) . . . . ?
N1 Mn1 O1 C1 34.43(16) . . . . ?
O2 Mn1 O1 Mn2 50.28(8) . . . . ?
O4 Mn1 O1 Mn2 -44.20(8) . . . . ?
N3 Mn1 O1 Mn2 -125.92(15) . . . . ?
N2 Mn1 O1 Mn2 138.54(8) . . . . ?
N1 Mn1 O1 Mn2 -145.41(8) . . . . ?
O1 Mn1 O2 C37 -16.5(2) . . . . ?
O4 Mn1 O2 C37 75.6(2) . . . . ?
N3 Mn1 O2 C37 162.0(2) . . . . ?
N2 Mn1 O2 C37 -100.9(2) . . . . ?
N1 Mn1 O2 C37 -120.3(3) . . . . ?
O1 Mn2 O3 C37 38.6(2) . . . . ?
O5 Mn2 O3 C37 -65.9(2) . . . . ?
N6 Mn2 O3 C37 -162.6(2) . . . . ?
N5 Mn2 O3 C37 97.3(4) . . . . ?
N4 Mn2 O3 C37 124.3(2) . . . . ?
O1 Mn1 O4 C38 26.6(3) . . . . ?
O2 Mn1 O4 C38 -72.6(3) . . . . ?
N3 Mn1 O4 C38 -176.2(3) . . . . ?
N1 Mn1 O4 C38 111.8(2) . . . . ?
O1 Mn2 O5 C38 -16.7(2) . . . . ?
O3 Mn2 O5 C38 75.82(19) . . . . ?
N6 Mn2 O5 C38 163.59(19) . . . . ?
N5 Mn2 O5 C38 -100.64(19) . . . . ?
N4 Mn2 O5 C38 -142.1(2) . . . . ?
O1 Mn1 N1 C18 139.40(14) . . . . ?
O2 Mn1 N1 C18 -114.9(2) . . . . ?
O4 Mn1 N1 C18 48.97(14) . . . . ?
N3 Mn1 N1 C18 -32.77(13) . . . . ?
N2 Mn1 N1 C18 -134.90(14) . . . . ?
O1 Mn1 N1 C12 -101.74(14) . . . . ?
O2 Mn1 N1 C12 4.0(3) . . . . ?
O4 Mn1 N1 C12 167.82(13) . . . . ?
N3 Mn1 N1 C12 86.09(14) . . . . ?
N2 Mn1 N1 C12 -16.05(13) . . . . ?
O1 Mn1 N1 C11 20.26(13) . . . . ?
O2 Mn1 N1 C11 126.0(2) . . . . ?
O4 Mn1 N1 C11 -70.17(14) . . . . ?
N3 Mn1 N1 C11 -151.91(15) . . . . ?
N2 Mn1 N1 C11 105.95(14) . . . . ?
O1 Mn1 N2 C17 -73.67(18) . . . . ?
O2 Mn1 N2 C17 25.51(18) . . . . ?
N3 Mn1 N2 C17 129.42(18) . . . . ?
N1 Mn1 N2 C17 -159.94(19) . . . . ?
O1 Mn1 N2 C13 79.95(15) . . . . ?
O2 Mn1 N2 C13 179.13(15) . . . . ?
N3 Mn1 N2 C13 -76.96(15) . . . . ?
N1 Mn1 N2 C13 -6.32(14) . . . . ?
O1 Mn1 N3 C23 176.14(17) . . . . ?
O2 Mn1 N3 C23 0.0(2) . . . . ?
O4 Mn1 N3 C23 93.23(19) . . . . ?
N2 Mn1 N3 C23 -90.86(19) . . . . ?
N1 Mn1 N3 C23 -163.5(2) . . . . ?
O1 Mn1 N3 C19 -2.1(3) . . . . ?
O2 Mn1 N3 C19 -178.24(15) . . . . ?
O4 Mn1 N3 C19 -85.02(16) . . . . ?
N2 Mn1 N3 C19 90.89(16) . . . . ?
N1 Mn1 N3 C19 18.21(15) . . . . ?
O1 Mn2 N4 C25 -100.21(13) . . . . ?
O5 Mn2 N4 C25 27.4(3) . . . . ?
O3 Mn2 N4 C25 169.95(13) . . . . ?
N6 Mn2 N4 C25 84.63(14) . . . . ?
N5 Mn2 N4 C25 -15.83(13) . . . . ?
O1 Mn2 N4 C31 140.53(14) . . . . ?
O5 Mn2 N4 C31 -91.9(3) . . . . ?
O3 Mn2 N4 C31 50.69(14) . . . . ?
N6 Mn2 N4 C31 -34.63(13) . . . . ?
N5 Mn2 N4 C31 -135.09(14) . . . . ?
O1 Mn2 N4 C24 22.21(13) . . . . ?
O5 Mn2 N4 C24 149.8(2) . . . . ?
O3 Mn2 N4 C24 -67.63(14) . . . . ?
N6 Mn2 N4 C24 -152.95(15) . . . . ?
N5 Mn2 N4 C24 106.60(14) . . . . ?
O1 Mn2 N5 C26 80.24(15) . . . . ?
O5 Mn2 N5 C26 -175.65(15) . . . . ?
O3 Mn2 N5 C26 20.9(4) . . . . ?
N6 Mn2 N5 C26 -78.22(15) . . . . ?
N4 Mn2 N5 C26 -7.05(14) . . . . ?
O1 Mn2 N5 C30 -70.27(17) . . . . ?
O5 Mn2 N5 C30 33.84(17) . . . . ?
O3 Mn2 N5 C30 -129.6(3) . . . . ?
N6 Mn2 N5 C30 131.28(17) . . . . ?
N4 Mn2 N5 C30 -157.55(18) . . . . ?
O1 Mn2 N6 C32 8.4(3) . . . . ?
O5 Mn2 N6 C32 -172.39(16) . . . . ?
O3 Mn2 N6 C32 -73.40(17) . . . . ?
N5 Mn2 N6 C32 94.37(17) . . . . ?
N4 Mn2 N6 C32 21.75(16) . . . . ?
O1 Mn2 N6 C36 -176.94(17) . . . . ?
O5 Mn2 N6 C36 2.22(19) . . . . ?
O3 Mn2 N6 C36 101.21(19) . . . . ?
N5 Mn2 N6 C36 -91.02(19) . . . . ?
N4 Mn2 N6 C36 -163.6(2) . . . . ?
Mn2 O1 C1 C2 129.62(18) . . . . ?
Mn1 O1 C1 C2 -50.2(3) . . . . ?
Mn2 O1 C1 C6 -50.0(3) . . . . ?
Mn1 O1 C1 C6 130.18(17) . . . . ?
O1 C1 C2 C3 -179.22(19) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
O1 C1 C2 C11 -0.9(3) . . . . ?
C6 C1 C2 C11 178.75(19) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C11 C2 C3 C4 -178.8(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C3 C4 C7 -179.9(2) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C7 C4 C5 C6 -179.4(2) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C4 C5 C6 C24 178.8(2) . . . . ?
O1 C1 C6 C5 179.86(19) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
O1 C1 C6 C24 0.2(3) . . . . ?
C2 C1 C6 C24 -179.45(19) . . . . ?
C5 C4 C7 C10 7.5(3) . . . . ?
C3 C4 C7 C10 -172.7(2) . . . . ?
C5 C4 C7 C9 127.7(2) . . . . ?
C3 C4 C7 C9 -52.6(3) . . . . ?
C5 C4 C7 C8 -112.6(2) . . . . ?
C3 C4 C7 C8 67.2(3) . . . . ?
C18 N1 C11 C2 178.22(18) . . . . ?
C12 N1 C11 C2 56.0(2) . . . . ?
Mn1 N1 C11 C2 -64.5(2) . . . . ?
C3 C2 C11 N1 -118.2(2) . . . . ?
C1 C2 C11 N1 63.5(3) . . . . ?
C18 N1 C12 C13 151.62(19) . . . . ?
C11 N1 C12 C13 -86.7(2) . . . . ?
Mn1 N1 C12 C13 35.4(2) . . . . ?
C17 N2 C13 C14 0.3(3) . . . . ?
Mn1 N2 C13 C14 -154.78(18) . . . . ?
C17 N2 C13 C12 -176.47(19) . . . . ?
Mn1 N2 C13 C12 28.4(2) . . . . ?
N1 C12 C13 N2 -44.4(3) . . . . ?
N1 C12 C13 C14 138.8(2) . . . . ?
N2 C13 C14 C15 -0.9(3) . . . . ?
C12 C13 C14 C15 175.7(2) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C13 N2 C17 C16 0.4(3) . . . . ?
Mn1 N2 C17 C16 153.00(18) . . . . ?
C15 C16 C17 N2 -0.6(4) . . . . ?
C12 N1 C18 C19 -73.3(2) . . . . ?
C11 N1 C18 C19 164.27(18) . . . . ?
Mn1 N1 C18 C19 44.2(2) . . . . ?
C23 N3 C19 C20 -0.2(3) . . . . ?
Mn1 N3 C19 C20 178.23(17) . . . . ?
C23 N3 C19 C18 -177.9(2) . . . . ?
Mn1 N3 C19 C18 0.5(2) . . . . ?
N1 C18 C19 N3 -31.6(3) . . . . ?
N1 C18 C19 C20 150.8(2) . . . . ?
N3 C19 C20 C21 -0.7(4) . . . . ?
C18 C19 C20 C21 176.8(2) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C19 N3 C23 C22 0.8(4) . . . . ?
Mn1 N3 C23 C22 -177.42(18) . . . . ?
C21 C22 C23 N3 -0.5(4) . . . . ?
C25 N4 C24 C6 54.2(2) . . . . ?
C31 N4 C24 C6 178.50(18) . . . . ?
Mn2 N4 C24 C6 -66.52(19) . . . . ?
C5 C6 C24 N4 -115.2(2) . . . . ?
C1 C6 C24 N4 64.4(3) . . . . ?
C31 N4 C25 C26 150.76(18) . . . . ?
C24 N4 C25 C26 -85.5(2) . . . . ?
Mn2 N4 C25 C26 35.5(2) . . . . ?
C30 N5 C26 C27 0.6(3) . . . . ?
Mn2 N5 C26 C27 -151.12(17) . . . . ?
C30 N5 C26 C25 -178.96(19) . . . . ?
Mn2 N5 C26 C25 29.4(2) . . . . ?
N4 C25 C26 N5 -45.0(3) . . . . ?
N4 C25 C26 C27 135.5(2) . . . . ?
N5 C26 C27 C28 -0.6(3) . . . . ?
C25 C26 C27 C28 178.9(2) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C26 N5 C30 C29 -0.2(3) . . . . ?
Mn2 N5 C30 C29 149.17(18) . . . . ?
C28 C29 C30 N5 -0.2(4) . . . . ?
C25 N4 C31 C32 -73.3(2) . . . . ?
C24 N4 C31 C32 162.12(18) . . . . ?
Mn2 N4 C31 C32 44.4(2) . . . . ?
C36 N6 C32 C33 -1.3(3) . . . . ?
Mn2 N6 C32 C33 173.70(18) . . . . ?
C36 N6 C32 C31 -178.6(2) . . . . ?
Mn2 N6 C32 C31 -3.6(3) . . . . ?
N4 C31 C32 N6 -29.5(3) . . . . ?
N4 C31 C32 C33 153.1(2) . . . . ?
N6 C32 C33 C34 0.3(4) . . . . ?
C31 C32 C33 C34 177.5(2) . . . . ?
C32 C33 C34 C35 0.7(4) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C32 N6 C36 C35 1.3(3) . . . . ?
Mn2 N6 C36 C35 -173.13(18) . . . . ?
C34 C35 C36 N6 -0.4(4) . . . . ?
Mn2 O3 C37 O2 -5.9(4) . . . . ?
Mn1 O2 C37 O3 -8.0(4) . . . . ?
Mn1 O4 C38 O5 5.3(4) . . . . ?
Mn2 O5 C38 O4 -11.1(4) . . . . ?
