#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:59:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179909 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/05/7020506.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_7020506
loop_
_publ_author_name
'Murray, Caroline'
'Gildea, Brendan'
'Müller-Bunz, Helge'
'Harding, Charles J.'
'Morgan, Grace G.'
_publ_section_title
;
 Co-crystallisation of competing structural modes in geometrically
 constrained Jahn-Teller manganese(iii) complexes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14487
_journal_page_last               14489
_journal_paper_doi               10.1039/c2dt31742g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C28 H22 Cl4 Mn N4 O2, C32 H34 Cl4 Mn N4 O4, 2 (Cl O4)'
_chemical_formula_sum            'C60 H56 Cl10 Mn2 N8 O14'
_chemical_formula_weight         1577.51
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.014(2)
_cell_angle_beta                 96.329(2)
_cell_angle_gamma                115.590(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3459(11)
_cell_length_b                   10.6187(11)
_cell_length_c                   17.4583(19)
_cell_measurement_reflns_used    5691
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.30
_cell_volume                     1666.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12358
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         26.69
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) for selected reflections was 0.043 before and 0.019 after
correction. The Ratio of minimum to maximum transmission is 0.735259.
The λ/2 correction factor is 0.0015
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0414
_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)+(0.0627P)²+0.6333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                5210
_reflns_number_total             6193
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2dt31742g.txt
_cod_data_source_block           mor125
_cod_database_code               7020506
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 1.0000 0.5000 0.0000 0.04292(14) Uani 1 2 d S . .
O1 O 0.89483(17) 0.60752(17) 0.01149(10) 0.0478(4) Uani 1 1 d . . .
C1 C 0.7636(3) 0.5693(3) -0.02936(13) 0.0428(5) Uani 1 1 d . . .
C2 C 0.7201(3) 0.6737(3) -0.04209(14) 0.0460(5) Uani 1 1 d . . .
Cl1 Cl 0.84246(9) 0.85369(7) -0.00194(5) 0.0706(2) Uani 1 1 d . . .
C3 C 0.5834(3) 0.6379(3) -0.08456(15) 0.0513(6) Uani 1 1 d . . .
H3 H 0.5590 0.7096 -0.0933 0.062 Uiso 1 1 calc R . .
C4 C 0.4837(3) 0.4951(3) -0.11380(14) 0.0499(6) Uani 1 1 d . . .
Cl2 Cl 0.31069(8) 0.45229(9) -0.16644(5) 0.0730(2) Uani 1 1 d . . .
C5 C 0.5162(3) 0.3880(3) -0.10084(14) 0.0492(6) Uani 1 1 d . . .
H5 H 0.4460 0.2920 -0.1192 0.059 Uiso 1 1 calc R . .
C6 C 0.6562(3) 0.4237(3) -0.05967(14) 0.0450(5) Uani 1 1 d . . .
C7 C 0.6832(3) 0.3091(3) -0.04041(15) 0.0489(6) Uani 1 1 d . . .
H7 H 0.6023 0.2201 -0.0469 0.059 Uiso 1 1 calc R . .
N1 N 0.8095(2) 0.3202(2) -0.01512(12) 0.0479(5) Uani 1 1 d . A .
C8 C 0.8150(3) 0.2001(3) 0.01405(19) 0.0611(7) Uani 1 1 d . . .
H8A H 0.9035 0.1940 0.0059 0.073 Uiso 0.729(12) 1 calc PR A 1
H8B H 0.7312 0.1097 -0.0145 0.073 Uiso 0.729(12) 1 calc PR A 1
H8C H 0.8459 0.1496 -0.0258 0.073 Uiso 0.271(12) 1 d PR A 2
H8D H 0.7152 0.1340 0.0150 0.073 Uiso 0.271(12) 1 d PR A 2
C9A C 0.8132(6) 0.2283(5) 0.1008(3) 0.0693(18) Uani 0.729(12) 1 d P A 1
H9A H 0.8157 0.1486 0.1198 0.083 Uiso 0.729(12) 1 calc PR A 1
H9B H 0.7198 0.2258 0.1061 0.083 Uiso 0.729(12) 1 calc PR A 1
C9B C 0.910(2) 0.2262(12) 0.0949(7) 0.065(5) Uani 0.271(12) 1 d P A 2
H9C H 1.0044 0.2350 0.0872 0.078 Uiso 0.271(12) 1 calc PR A 2
H9D H 0.8633 0.1435 0.1168 0.078 Uiso 0.271(12) 1 calc PR A 2
C10 C 0.9332(3) 0.3673(3) 0.15674(18) 0.0617(7) Uani 1 1 d . . .
C11 C 0.9382(4) 0.3725(4) 0.2364(2) 0.0738(9) Uani 1 1 d . A .
H11 H 0.8817 0.2902 0.2525 0.089 Uiso 1 1 calc R . .
C12 C 1.0254(5) 0.4975(5) 0.2908(2) 0.0973(12) Uani 1 1 d . . .
H12 H 1.0294 0.5023 0.3448 0.117 Uiso 1 1 calc R A .
C13 C 1.1083(5) 0.6175(5) 0.2658(2) 0.0989(13) Uani 1 1 d . A .
H13 H 1.1722 0.7039 0.3023 0.119 Uiso 1 1 calc R . .
C14 C 1.0945(4) 0.6067(4) 0.18604(18) 0.0711(8) Uani 1 1 d . . .
H14 H 1.1466 0.6893 0.1690 0.085 Uiso 1 1 calc R A .
N2 N 1.0109(2) 0.4852(2) 0.13171(13) 0.0544(5) Uani 1 1 d . A .
Mn2 Mn 0.5000 0.5000 0.5000 0.03846(14) Uani 1 2 d S . .
O2 O 0.50293(18) 0.62613(17) 0.43733(9) 0.0460(4) Uani 1 1 d . . .
C15 C 0.5633(2) 0.7671(2) 0.45552(14) 0.0423(5) Uani 1 1 d . . .
C16 C 0.5803(3) 0.8390(3) 0.39361(15) 0.0484(6) Uani 1 1 d . . .
Cl3 Cl 0.52165(10) 0.73651(8) 0.29674(4) 0.0718(2) Uani 1 1 d . . .
C17 C 0.6417(3) 0.9869(3) 0.40844(17) 0.0536(6) Uani 1 1 d . . .
H17 H 0.6515 1.0316 0.3666 0.064 Uiso 1 1 calc R . .
C18 C 0.6888(3) 1.0681(3) 0.48660(18) 0.0525(6) Uani 1 1 d . . .
Cl4 Cl 0.76226(8) 1.25478(7) 0.50445(5) 0.0727(2) Uani 1 1 d . . .
C19 C 0.6731(3) 1.0040(3) 0.54875(16) 0.0502(6) Uani 1 1 d . . .
H19 H 0.7034 1.0599 0.6008 0.060 Uiso 1 1 calc R . .
C20 C 0.6109(2) 0.8528(3) 0.53373(15) 0.0440(5) Uani 1 1 d . . .
C21 C 0.5938(3) 0.7910(3) 0.60142(15) 0.0451(5) Uani 1 1 d . . .
H21 H 0.6159 0.8541 0.6507 0.054 Uiso 1 1 calc R . .
N3 N 0.5512(2) 0.6579(2) 0.60091(11) 0.0416(4) Uani 1 1 d . . .
C22 C 0.5578(3) 0.6267(3) 0.68033(14) 0.0491(6) Uani 1 1 d . . .
H22A H 0.4798 0.5316 0.6772 0.059 Uiso 1 1 calc R . .
H22B H 0.5437 0.6964 0.7176 0.059 Uiso 1 1 calc R . .
C23 C 0.7055(3) 0.6332(3) 0.70990(16) 0.0581(7) Uani 1 1 d . . .
H23A H 0.7071 0.6122 0.7618 0.070 Uiso 1 1 calc R . .
H23B H 0.7161 0.5594 0.6739 0.070 Uiso 1 1 calc R . .
C24 C 0.8332(3) 0.7770(3) 0.71607(17) 0.0609(7) Uani 1 1 d . . .
C25 C 0.8792(4) 0.8910(4) 0.78169(19) 0.0825(10) Uani 1 1 d . . .
H25 H 0.8321 0.8799 0.8243 0.099 Uiso 1 1 calc R . .
C26 C 0.9961(5) 1.0220(4) 0.7838(2) 0.1062(15) Uani 1 1 d . . .
H26 H 1.0293 1.0996 0.8278 0.127 Uiso 1 1 calc R . .
C27 C 1.0614(4) 1.0350(5) 0.7202(3) 0.1036(14) Uani 1 1 d . . .
H27 H 1.1397 1.1218 0.7198 0.124 Uiso 1 1 calc R . .
C28 C 1.0102(4) 0.9188(4) 0.6569(2) 0.0910(12) Uani 1 1 d . . .
H28 H 1.0566 0.9288 0.6140 0.109 Uiso 1 1 calc R . .
N4 N 0.8965(3) 0.7907(3) 0.65279(15) 0.0666(6) Uani 1 1 d . . .
O3 O 0.7427(2) 0.5838(2) 0.51172(14) 0.0594(5) Uani 1 1 d . . .
H1O3 H 0.783(3) 0.635(3) 0.5508(16) 0.043(8) Uiso 1 1 d . . .
C29 C 0.8268(3) 0.5835(4) 0.4525(2) 0.0673(8) Uani 1 1 d . . .
H15A H 0.7697 0.4980 0.4094 0.081 Uiso 1 1 calc R . .
H15B H 0.9138 0.5785 0.4753 0.081 Uiso 1 1 calc R . .
C30 C 0.8719(4) 0.7132(4) 0.4198(3) 0.0924(12) Uani 1 1 d . . .
H16A H 0.7862 0.7172 0.3956 0.139 Uiso 1 1 calc R . .
H16B H 0.9288 0.7078 0.3806 0.139 Uiso 1 1 calc R . .
H16C H 0.9297 0.7982 0.4621 0.139 Uiso 1 1 calc R . .
Cl5 Cl 0.50025(9) 0.04164(8) 0.19860(5) 0.0696(2) Uani 1 1 d . . .
O4 O 0.5960(3) 0.1537(3) 0.26533(16) 0.0955(8) Uani 1 1 d . . .
O5 O 0.4598(4) 0.1001(4) 0.1411(2) 0.1419(13) Uani 1 1 d . . .
O6 O 0.5753(3) -0.0344(3) 0.16867(18) 0.1046(9) Uani 1 1 d . . .
O7 O 0.3752(3) -0.0509(3) 0.2242(2) 0.1271(11) 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'
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
O1 Mn1 O1 180.0 2_765 .
O1 Mn1 N1 91.77(8) 2_765 .
O1 Mn1 N1 88.23(8) . .
O1 Mn1 N1 88.23(8) 2_765 2_765
O1 Mn1 N1 91.77(8) . 2_765
N1 Mn1 N1 180.0 . 2_765
O1 Mn1 N2 91.95(7) 2_765 2_765
O1 Mn1 N2 88.05(7) . 2_765
N1 Mn1 N2 98.46(8) . 2_765
N1 Mn1 N2 81.54(8) 2_765 2_765
O1 Mn1 N2 88.05(7) 2_765 .
O1 Mn1 N2 91.95(7) . .
N1 Mn1 N2 81.54(8) . .
N1 Mn1 N2 98.46(8) 2_765 .
N2 Mn1 N2 180.0 2_765 .
C1 O1 Mn1 125.72(15) . .
O1 C1 C2 120.7(2) . .
O1 C1 C6 123.1(2) . .
C2 C1 C6 116.1(2) . .
C3 C2 C1 122.4(2) . .
C3 C2 Cl1 118.95(19) . .
C1 C2 Cl1 118.60(18) . .
C4 C3 C2 119.3(2) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C5 C4 C3 121.5(2) . .
C5 C4 Cl2 120.0(2) . .
C3 C4 Cl2 118.5(2) . .
C4 C5 C6 119.5(2) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C5 C6 C1 121.2(2) . .
C5 C6 C7 118.2(2) . .
C1 C6 C7 120.2(2) . .
N1 C7 C6 125.3(2) . .
N1 C7 H7 117.4 . .
C6 C7 H7 117.4 . .
C7 N1 C8 117.7(2) . .
C7 N1 Mn1 124.28(17) . .
C8 N1 Mn1 117.53(16) . .
N1 C8 C9A 107.7(3) . .
N1 C8 C9B 121.4(5) . .
N1 C8 H8A 110.2 . .
C9A C8 H8A 110.2 . .
N1 C8 H8B 110.2 . .
C9A C8 H8B 110.2 . .
H8A C8 H8B 108.5 . .
N1 C8 H8C 107.0 . .
C9B C8 H8C 107.1 . .
N1 C8 H8D 107.0 . .
C9B C8 H8D 106.8 . .
H8C C8 H8D 106.7 . .
C8 C9A C10 118.9(3) . .
C8 C9A H9A 107.6 . .
C10 C9A H9A 107.6 . .
C8 C9A H9B 107.6 . .
C10 C9A H9B 107.6 . .
H9A C9A H9B 107.0 . .
C8 C9B C10 112.6(8) . .
C8 C9B H9C 109.1 . .
C10 C9B H9C 109.1 . .
C8 C9B H9D 109.1 . .
C10 C9B H9D 109.1 . .
H9C C9B H9D 107.8 . .
N2 C10 C11 121.5(3) . .
N2 C10 C9A 122.8(3) . .
C11 C10 C9A 114.7(3) . .
N2 C10 C9B 110.3(5) . .
C11 C10 C9B 121.3(4) . .
C12 C11 C10 119.6(3) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C11 C12 C13 119.3(3) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C14 C13 C12 118.2(4) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
N2 C14 C13 123.4(3) . .
N2 C14 H14 118.3 . .
C13 C14 H14 118.3 . .
C14 N2 C10 117.9(3) . .
C14 N2 Mn1 116.10(19) . .
C10 N2 Mn1 125.84(19) . .
O2 Mn2 O2 180.0 2_666 .
O2 Mn2 N3 90.41(7) 2_666 2_666
O2 Mn2 N3 89.59(7) . 2_666
O2 Mn2 N3 89.59(7) 2_666 .
O2 Mn2 N3 90.41(7) . .
N3 Mn2 N3 180.000(1) 2_666 .
O2 Mn2 O3 89.95(8) 2_666 2_666
O2 Mn2 O3 90.05(8) . 2_666
N3 Mn2 O3 85.89(8) 2_666 2_666
N3 Mn2 O3 94.11(8) . 2_666
O2 Mn2 O3 90.05(7) 2_666 .
O2 Mn2 O3 89.95(8) . .
N3 Mn2 O3 94.11(8) 2_666 .
N3 Mn2 O3 85.89(8) . .
O3 Mn2 O3 180.00(4) 2_666 .
C15 O2 Mn2 130.37(15) . .
O2 C15 C20 123.8(2) . .
O2 C15 C16 119.0(2) . .
C20 C15 C16 117.2(2) . .
C17 C16 C15 122.1(2) . .
C17 C16 Cl3 119.6(2) . .
C15 C16 Cl3 118.27(19) . .
C16 C17 C18 119.1(2) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C19 C18 C17 121.2(2) . .
C19 C18 Cl4 120.1(2) . .
C17 C18 Cl4 118.6(2) . .
C18 C19 C20 119.8(2) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C15 C20 C19 120.7(2) . .
C15 C20 C21 122.0(2) . .
C19 C20 C21 117.3(2) . .
N3 C21 C20 126.8(2) . .
N3 C21 H21 116.6 . .
C20 C21 H21 116.6 . .
C21 N3 C22 115.3(2) . .
C21 N3 Mn2 123.59(16) . .
C22 N3 Mn2 120.76(15) . .
N3 C22 C23 110.44(19) . .
N3 C22 H22A 109.6 . .
C23 C22 H22A 109.6 . .
N3 C22 H22B 109.6 . .
C23 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
C24 C23 C22 113.2(2) . .
C24 C23 H23A 108.9 . .
C22 C23 H23A 108.9 . .
C24 C23 H23B 108.9 . .
C22 C23 H23B 108.9 . .
H23A C23 H23B 107.8 . .
N4 C24 C25 121.6(3) . .
N4 C24 C23 116.4(3) . .
C25 C24 C23 121.9(3) . .
C24 C25 C26 119.6(4) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C27 C26 C25 118.7(4) . .
C27 C26 H26 120.7 . .
C25 C26 H26 120.7 . .
C26 C27 C28 119.0(4) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
N4 C28 C27 123.8(4) . .
N4 C28 H28 118.1 . .
C27 C28 H28 118.1 . .
C24 N4 C28 117.3(3) . .
C29 O3 Mn2 130.3(2) . .
C29 O3 H1O3 116(2) . .
Mn2 O3 H1O3 111(2) . .
O3 C29 C30 113.0(3) . .
O3 C29 H15A 109.0 . .
C30 C29 H15A 109.0 . .
O3 C29 H15B 109.0 . .
C30 C29 H15B 109.0 . .
H15A C29 H15B 107.8 . .
C29 C30 H16A 109.5 . .
C29 C30 H16B 109.5 . .
H16A C30 H16B 109.5 . .
C29 C30 H16C 109.5 . .
H16A C30 H16C 109.5 . .
H16B C30 H16C 109.5 . .
O5 Cl5 O4 109.4(2) . .
O5 Cl5 O6 110.3(2) . .
O4 Cl5 O6 108.15(18) . .
O5 Cl5 O7 110.5(2) . .
O4 Cl5 O7 108.0(2) . .
O6 Cl5 O7 110.47(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.8892(17) 2_765
Mn1 O1 1.8892(17) .
Mn1 N1 2.0150(19) .
Mn1 N1 2.0150(19) 2_765
Mn1 N2 2.326(2) 2_765
Mn1 N2 2.326(2) .
O1 C1 1.314(3) .
C1 C2 1.405(3) .
C1 C6 1.416(3) .
C2 C3 1.379(3) .
C2 Cl1 1.731(2) .
C3 C4 1.373(4) .
C3 H3 0.9300 .
C4 C5 1.365(4) .
C4 Cl2 1.744(2) .
C5 C6 1.399(3) .
C5 H5 0.9300 .
C6 C7 1.445(3) .
C7 N1 1.280(3) .
C7 H7 0.9300 .
N1 C8 1.473(3) .
C8 C9A 1.496(6) .
C8 C9B 1.534(14) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 H8C 0.9700 .
C8 H8D 0.9700 .
C9A C10 1.524(5) .
C9A H9A 0.9700 .
C9A H9B 0.9700 .
C9B C10 1.593(12) .
C9B H9C 0.9700 .
C9B H9D 0.9700 .
C10 N2 1.342(4) .
C10 C11 1.376(4) .
C11 C12 1.348(5) .
C11 H11 0.9300 .
C12 C13 1.372(6) .
C12 H12 0.9300 .
C13 C14 1.364(5) .
C13 H13 0.9300 .
C14 N2 1.320(4) .
C14 H14 0.9300 .
Mn2 O2 1.8637(15) 2_666
Mn2 O2 1.8638(15) .
Mn2 N3 2.0481(19) 2_666
Mn2 N3 2.0482(19) .
Mn2 O3 2.2429(19) 2_666
Mn2 O3 2.2430(19) .
O2 C15 1.310(3) .
C15 C20 1.403(3) .
C15 C16 1.412(3) .
C16 C17 1.377(4) .
C16 Cl3 1.725(3) .
C17 C18 1.387(4) .
C17 H17 0.9300 .
C18 C19 1.367(4) .
C18 Cl4 1.742(2) .
C19 C20 1.408(3) .
C19 H19 0.9300 .
C20 C21 1.440(3) .
C21 N3 1.284(3) .
C21 H21 0.9300 .
N3 C22 1.482(3) .
C22 C23 1.525(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.502(4) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N4 1.343(4) .
C24 C25 1.380(5) .
C25 C26 1.385(5) .
C25 H25 0.9300 .
C26 C27 1.359(6) .
C26 H26 0.9300 .
C27 C28 1.362(6) .
C27 H27 0.9300 .
C28 N4 1.344(4) .
C28 H28 0.9300 .
O3 C29 1.424(3) .
O3 H1O3 0.74(3) .
C29 C30 1.490(4) .
C29 H15A 0.9700 .
C29 H15B 0.9700 .
C30 H16A 0.9600 .
C30 H16B 0.9600 .
C30 H16C 0.9600 .
Cl5 O5 1.384(3) .
Cl5 O4 1.414(3) .
Cl5 O6 1.419(3) .
Cl5 O7 1.422(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H1O3 N4 0.74(3) 2.03(3) 2.767(3) 175(3)
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
N1 Mn1 O1 C1 -38.67(18) .
N1 Mn1 O1 C1 141.33(18) 2_765
N2 Mn1 O1 C1 59.86(18) 2_765
N2 Mn1 O1 C1 -120.14(18) .
Mn1 O1 C1 C2 -152.93(17) .
Mn1 O1 C1 C6 30.1(3) .
O1 C1 C2 C3 -180.0(2) .
C6 C1 C2 C3 -2.8(3) .
O1 C1 C2 Cl1 -0.7(3) .
C6 C1 C2 Cl1 176.50(17) .
C1 C2 C3 C4 1.9(4) .
Cl1 C2 C3 C4 -177.35(19) .
C2 C3 C4 C5 0.9(4) .
C2 C3 C4 Cl2 179.32(19) .
C3 C4 C5 C6 -2.6(4) .
Cl2 C4 C5 C6 178.96(19) .
C4 C5 C6 C1 1.7(4) .
C4 C5 C6 C7 174.4(2) .
O1 C1 C6 C5 178.1(2) .
C2 C1 C6 C5 1.0(3) .
O1 C1 C6 C7 5.5(4) .
C2 C1 C6 C7 -171.6(2) .
C5 C6 C7 N1 167.9(2) .
C1 C6 C7 N1 -19.4(4) .
C6 C7 N1 C8 170.1(3) .
C6 C7 N1 Mn1 -2.1(4) .
O1 Mn1 N1 C7 -155.3(2) 2_765
O1 Mn1 N1 C7 24.7(2) .
N2 Mn1 N1 C7 -63.0(2) 2_765
N2 Mn1 N1 C7 117.0(2) .
O1 Mn1 N1 C8 32.5(2) 2_765
O1 Mn1 N1 C8 -147.5(2) .
N2 Mn1 N1 C8 124.8(2) 2_765
N2 Mn1 N1 C8 -55.2(2) .
C7 N1 C8 C9A -88.9(3) .
Mn1 N1 C8 C9A 83.8(3) .
C7 N1 C8 C9B -130.0(8) .
Mn1 N1 C8 C9B 42.7(9) .
N1 C8 C9A C10 -58.1(5) .
N1 C8 C9B C10 27.8(14) .
C8 C9A C10 N2 22.4(7) .
C8 C9A C10 C11 -168.9(4) .
C8 C9B C10 N2 -65.2(12) .
C8 C9B C10 C11 143.5(6) .
N2 C10 C11 C12 -1.6(5) .
C9A C10 C11 C12 -170.4(4) .
C9B C10 C11 C12 146.6(9) .
C10 C11 C12 C13 -0.3(6) .
C11 C12 C13 C14 2.6(7) .
C12 C13 C14 N2 -3.4(6) .
C13 C14 N2 C10 1.7(5) .
C13 C14 N2 Mn1 177.4(3) .
C11 C10 N2 C14 0.9(4) .
C9A C10 N2 C14 168.8(4) .
C9B C10 N2 C14 -150.4(7) .
C11 C10 N2 Mn1 -174.4(2) .
C9A C10 N2 Mn1 -6.5(5) .
C9B C10 N2 Mn1 34.3(7) .
O1 Mn1 N2 C14 111.0(2) 2_765
O1 Mn1 N2 C14 -69.0(2) .
N1 Mn1 N2 C14 -156.9(2) .
N1 Mn1 N2 C14 23.1(2) 2_765
O1 Mn1 N2 C10 -73.6(2) 2_765
O1 Mn1 N2 C10 106.4(2) .
N1 Mn1 N2 C10 18.5(2) .
N1 Mn1 N2 C10 -161.5(2) 2_765
N3 Mn2 O2 C15 -160.6(2) 2_666
N3 Mn2 O2 C15 19.4(2) .
O3 Mn2 O2 C15 113.6(2) 2_666
O3 Mn2 O2 C15 -66.4(2) .
Mn2 O2 C15 C20 -16.1(3) .
Mn2 O2 C15 C16 164.87(17) .
O2 C15 C16 C17 179.5(2) .
C20 C15 C16 C17 0.4(4) .
O2 C15 C16 Cl3 -0.5(3) .
C20 C15 C16 Cl3 -179.57(17) .
C15 C16 C17 C18 0.2(4) .
Cl3 C16 C17 C18 -179.85(19) .
C16 C17 C18 C19 -1.1(4) .
C16 C17 C18 Cl4 -178.49(19) .
C17 C18 C19 C20 1.3(4) .
Cl4 C18 C19 C20 178.72(18) .
O2 C15 C20 C19 -179.2(2) .
C16 C15 C20 C19 -0.1(3) .
O2 C15 C20 C21 -1.5(4) .
C16 C15 C20 C21 177.6(2) .
C18 C19 C20 C15 -0.7(4) .
C18 C19 C20 C21 -178.5(2) .
C15 C20 C21 N3 8.4(4) .
C19 C20 C21 N3 -173.8(2) .
C20 C21 N3 C22 174.1(2) .
C20 C21 N3 Mn2 1.1(3) .
O2 Mn2 N3 C21 168.40(19) 2_666
O2 Mn2 N3 C21 -11.60(19) .
O3 Mn2 N3 C21 -101.68(19) 2_666
O3 Mn2 N3 C21 78.32(19) .
O2 Mn2 N3 C22 -4.28(17) 2_666
O2 Mn2 N3 C22 175.72(17) .
O3 Mn2 N3 C22 85.64(17) 2_666
O3 Mn2 N3 C22 -94.36(17) .
C21 N3 C22 C23 -91.1(3) .
Mn2 N3 C22 C23 82.2(2) .
N3 C22 C23 C24 58.8(3) .
C22 C23 C24 N4 -93.9(3) .
C22 C23 C24 C25 83.3(3) .
N4 C24 C25 C26 -1.8(5) .
C23 C24 C25 C26 -178.9(3) .
C24 C25 C26 C27 0.8(6) .
C25 C26 C27 C28 -0.3(7) .
C26 C27 C28 N4 0.8(7) .
C25 C24 N4 C28 2.2(5) .
C23 C24 N4 C28 179.5(3) .
C27 C28 N4 C24 -1.8(5) .
O2 Mn2 O3 C29 119.5(2) 2_666
O2 Mn2 O3 C29 -60.5(2) .
N3 Mn2 O3 C29 29.1(2) 2_666
N3 Mn2 O3 C29 -150.9(2) .
Mn2 O3 C29 C30 88.7(3) .
