#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/16/4331644.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_4331644
loop_
_publ_author_name
'Dominik Lieb'
'Felix C. Friedel'
'Mirza Yawer'
'Achim Zahl'
'Marat M. Khusniyarov'
'Frank W. Heinemann'
'Ivana Ivanović-Burmazović'
_publ_contact_author
;
        Prof. Dr. I. Ivanovic-Burmazovic
        Department of Chemistry and Pharmacy
        Inorganic Chemistry
        Universität Erlangen-Nürnberg
        Egerlandstr. 1
        D-91058 Erlangen
        Bundesrepublik Deutschland
;
_publ_contact_author_email       ivana.ivanovic@chemie.uni-erlangen.de
_publ_contact_author_fax         '049 9131 852-7345'
_publ_contact_author_phone       '049 9131 852-5428'
_publ_section_title
;
 Dinuclear Seven-Coordinate Mn(II) Complexes: Effect of
 Manganese(II)-Hydroxo Species on Water Exchange and Superoxide Dismutase
 Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              222
_journal_page_last               236
_journal_paper_doi               10.1021/ic301714d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C30 H44 Cl4 Mn2 N10, 4(C H4 O)'
_chemical_formula_sum            'C34 H60 Cl4 Mn2 N10 O4'
_chemical_formula_weight         924.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.622(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.051(4)
_cell_length_b                   21.294(4)
_cell_length_c                   10.9675(18)
_cell_measurement_reflns_used    5258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.79
_cell_volume                     4290.4(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18538
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2009'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      0
_exptl_crystal_description       needle
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.336
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0578
_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)+(0.0630P)²+8.7744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                3440
_reflns_number_total             4726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301714d_si_001_2.cif
_cod_data_source_block           dl1103
_cod_original_cell_volume        4290.4(13)
_cod_original_sg_symbol_Hall     -C2yc
_cod_database_code               4331644
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 0.5000 0.60259(3) 0.2500 0.0344(2) Uani 1 2 d S . .
Mn2 Mn 0.5000 1.14463(3) 0.2500 0.0357(3) Uani 1 2 d S . .
Cl1 Cl 0.5697(10) 0.6055(10) 0.5048(7) 0.079(3) Uani 0.61(7) 1 d P A 1
Cl1A Cl 0.5609(4) 0.5967(3) 0.5025(7) 0.026(4) Uani 0.39(7) 1 d P A 2
Cl2 Cl 0.60331(7) 1.14714(6) 0.48310(10) 0.0549(4) Uani 1 1 d . B .
N1 N 0.5000 0.70854(18) 0.2500 0.0279(9) Uani 1 2 d S . .
N2 N 0.6054(2) 0.64047(14) 0.2440(3) 0.0380(8) Uani 1 1 d . A .
N3 N 0.5654(2) 0.51725(14) 0.2308(4) 0.0476(9) Uani 1 1 d . A .
H3 H 0.5534 0.5117 0.1404 0.057 Uiso 1 1 calc R . .
N4 N 0.5000 1.03881(16) 0.2500 0.0207(8) Uani 1 2 d S . .
N5 N 0.57598(18) 1.10683(14) 0.1573(3) 0.0319(7) Uani 1 1 d . B .
N6 N 0.5751(6) 1.2248(4) 0.2142(11) 0.047(3) Uani 0.50 1 d P B 1
H6 H 0.6172 1.2244 0.2922 0.056 Uiso 0.50 1 calc PR B 1
N6A N 0.5373(6) 1.2334(4) 0.1847(12) 0.042(3) Uani 0.50 1 d P B 2
H6A H 0.5794 1.2440 0.2580 0.050 Uiso 0.50 1 calc PR B 2
C1 C 0.5000 0.8389(2) 0.2500 0.0235(10) Uani 1 2 d S . .
C2 C 0.56001(19) 0.80521(14) 0.2515(3) 0.0249(7) Uani 1 1 d . A .
H2A H 0.6020 0.8266 0.2535 0.030 Uiso 1 1 calc R . .
C3 C 0.5576(2) 0.73980(15) 0.2502(3) 0.0285(7) Uani 1 1 d . . .
C4 C 0.6184(2) 0.69921(16) 0.2480(4) 0.0328(8) Uani 1 1 d . A .
C5 C 0.6851(2) 0.73036(18) 0.2495(5) 0.0446(10) Uani 1 1 d . . .
H5A H 0.7177 0.6987 0.2381 0.067 Uiso 1 1 calc R A .
H5B H 0.7101 0.7520 0.3346 0.067 Uiso 1 1 calc R . .
H5C H 0.6716 0.7609 0.1766 0.067 Uiso 1 1 calc R . .
C6 C 0.6576(3) 0.59319(18) 0.2394(5) 0.0508(12) Uani 1 1 d . . .
H6B H 0.7078 0.6067 0.2956 0.061 Uiso 1 1 calc R A .
H6C H 0.6535 0.5882 0.1469 0.061 Uiso 1 1 calc R . .
C7 C 0.6411(3) 0.5309(2) 0.2903(6) 0.0638(14) Uani 1 1 d . A .
H7A H 0.6684 0.4968 0.2695 0.077 Uiso 1 1 calc R . .
H7B H 0.6573 0.5329 0.3881 0.077 Uiso 1 1 calc R . .
C8 C 0.5407(3) 0.46155(18) 0.2765(5) 0.0582(13) Uani 1 1 d . . .
H8A H 0.5613 0.4609 0.3750 0.070 Uiso 1 1 calc R A .
H8B H 0.5577 0.4235 0.2454 0.070 Uiso 1 1 calc R . .
C9 C 0.5000 0.90851(19) 0.2500 0.0206(9) Uani 1 2 d S . .
C10 C 0.54077(18) 0.94226(14) 0.1946(3) 0.0226(7) Uani 1 1 d . B .
H10A H 0.5685 0.9208 0.1547 0.027 Uiso 1 1 calc R . .
C11 C 0.54037(18) 1.00734(14) 0.1984(3) 0.0216(7) Uani 1 1 d . . .
C12 C 0.58454(19) 1.04825(16) 0.1480(3) 0.0265(7) Uani 1 1 d . B .
C13 C 0.6353(2) 1.01826(19) 0.0951(4) 0.0401(9) Uani 1 1 d . . .
H13A H 0.6481 1.0488 0.0413 0.060 Uiso 1 1 calc R B .
H13B H 0.6113 0.9820 0.0400 0.060 Uiso 1 1 calc R . .
H13C H 0.6795 1.0044 0.1696 0.060 Uiso 1 1 calc R . .
C14 C 0.6173(3) 1.15354(19) 0.1182(4) 0.0481(10) Uani 1 1 d U . .
H14A H 0.6694 1.1489 0.1773 0.058 Uiso 0.50 1 calc PR B 1
H14B H 0.6121 1.1438 0.0265 0.058 Uiso 0.50 1 calc PR B 1
H14C H 0.6243 1.1400 0.0378 0.058 Uiso 0.50 1 calc PR B 2
H14D H 0.6654 1.1615 0.1911 0.058 Uiso 0.50 1 calc PR B 2
C15 C 0.5986(6) 1.2135(5) 0.1216(12) 0.0556(18) Uani 0.50 1 d PU B 1
H15A H 0.6413 1.2404 0.1363 0.067 Uiso 0.50 1 calc PR B 1
H15B H 0.5600 1.2248 0.0343 0.067 Uiso 0.50 1 calc PR B 1
C16 C 0.5348(5) 1.2854(4) 0.2268(12) 0.053(2) Uani 0.50 1 d PDU . 1
H16A H 0.5172 1.3063 0.1389 0.063 Uiso 0.50 1 calc PR . 1
H16B H 0.5723 1.3133 0.2898 0.063 Uiso 0.50 1 calc PR . 1
C15A C 0.5634(6) 1.2176(5) 0.0871(11) 0.0538(18) Uani 0.50 1 d PU B 2
H15C H 0.5908 1.2539 0.0748 0.065 Uiso 0.50 1 calc PR B 2
H15D H 0.5210 1.2109 0.0018 0.065 Uiso 0.50 1 calc PR B 2
C16A C 0.4887(6) 1.2852(4) 0.1747(6) 0.051(2) Uani 0.50 1 d PDU . 2
H16C H 0.4367 1.2749 0.1240 0.062 Uiso 0.50 1 calc PR . 2
H16D H 0.5018 1.3243 0.1408 0.062 Uiso 0.50 1 calc PR . 2
O100 O 0.7229(3) 0.6441(2) 0.5497(5) 0.1022(17) Uani 1 1 d DU . .
H100 H 0.6785 0.6420 0.5350 0.153 Uiso 1 1 calc R . .
C100 C 0.7604(3) 0.5965(3) 0.6371(6) 0.0689(15) Uani 1 1 d DU . .
H10B H 0.8046 0.5861 0.6236 0.103 Uiso 1 1 calc R . .
H10C H 0.7293 0.5592 0.6203 0.103 Uiso 1 1 calc R . .
H10D H 0.7737 0.6107 0.7288 0.103 Uiso 1 1 calc R . .
O200 O 0.7480(8) 1.1465(13) 0.4378(14) 0.100(5) Uani 0.44(2) 1 d PDU C 1
H200 H 0.7068 1.1547 0.4366 0.151 Uiso 0.44(2) 1 calc PR C 1
C200 C 0.8024(8) 1.1742(10) 0.5514(13) 0.065(5) Uani 0.44(2) 1 d PDU C 1
H20A H 0.7885 1.2175 0.5607 0.098 Uiso 0.44(2) 1 calc PR C 1
H20B H 0.8488 1.1741 0.5415 0.098 Uiso 0.44(2) 1 calc PR C 1
H20C H 0.8074 1.1501 0.6308 0.098 Uiso 0.44(2) 1 calc PR C 1
O210 O 0.7323(8) 1.1103(9) 0.4299(10) 0.095(4) Uani 0.56(2) 1 d PDU C 2
H210 H 0.7302 1.0713 0.4390 0.143 Uiso 0.56(2) 1 calc PR C 2
C210 C 0.7852(8) 1.1351(10) 0.5414(13) 0.084(5) Uani 0.56(2) 1 d PDU C 2
H21A H 0.8324 1.1319 0.5347 0.127 Uiso 0.56(2) 1 calc PR C 2
H21B H 0.7870 1.1118 0.6198 0.127 Uiso 0.56(2) 1 calc PR C 2
H21C H 0.7742 1.1793 0.5499 0.127 Uiso 0.56(2) 1 calc PR C 2
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'
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'
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
N1 Mn1 N2 69.35(8) . .
N1 Mn1 N2 69.36(8) . 2_655
N2 Mn1 N2 138.71(15) . 2_655
N1 Mn1 N3 142.23(9) . .
N2 Mn1 N3 73.08(12) . .
N2 Mn1 N3 148.05(12) 2_655 .
N1 Mn1 N3 142.23(9) . 2_655
N2 Mn1 N3 148.05(12) . 2_655
N2 Mn1 N3 73.07(12) 2_655 2_655
N3 Mn1 N3 75.55(18) . 2_655
N1 Mn1 Cl1A 92.82(17) . .
N2 Mn1 Cl1A 90.2(2) . .
N2 Mn1 Cl1A 91.84(16) 2_655 .
N3 Mn1 Cl1A 91.04(16) . .
N3 Mn1 Cl1A 84.5(2) 2_655 .
N1 Mn1 Cl1A 92.82(17) . 2_655
N2 Mn1 Cl1A 91.84(16) . 2_655
N2 Mn1 Cl1A 90.2(2) 2_655 2_655
N3 Mn1 Cl1A 84.5(2) . 2_655
N3 Mn1 Cl1A 91.04(16) 2_655 2_655
Cl1A Mn1 Cl1A 174.4(3) . 2_655
N1 Mn1 Cl1 88.6(5) . .
N2 Mn1 Cl1 85.2(6) . .
N2 Mn1 Cl1 93.8(3) 2_655 .
N3 Mn1 Cl1 92.1(2) . .
N3 Mn1 Cl1 90.1(6) 2_655 .
Cl1A Mn1 Cl1 5.6(5) . .
Cl1A Mn1 Cl1 176.1(3) 2_655 .
N1 Mn1 Cl1 88.6(5) . 2_655
N2 Mn1 Cl1 93.8(3) . 2_655
N2 Mn1 Cl1 85.2(6) 2_655 2_655
N3 Mn1 Cl1 90.1(6) . 2_655
N3 Mn1 Cl1 92.1(2) 2_655 2_655
Cl1A Mn1 Cl1 176.1(3) . 2_655
Cl1A Mn1 Cl1 5.6(5) 2_655 2_655
Cl1 Mn1 Cl1 177.3(9) . 2_655
N6A Mn2 N6A 65.9(5) 2_655 .
N6A Mn2 N4 147.0(2) 2_655 .
N6A Mn2 N4 147.0(2) . .
N6A Mn2 N5 143.2(2) 2_655 .
N6A Mn2 N5 77.8(2) . .
N4 Mn2 N5 69.42(7) . .
N6A Mn2 N5 77.8(2) 2_655 2_655
N6A Mn2 N5 143.2(2) . 2_655
N4 Mn2 N5 69.42(7) . 2_655
N5 Mn2 N5 138.84(15) . 2_655
N6A Mn2 N6 76.5(3) 2_655 .
N6A Mn2 N6 17.3(3) . .
N4 Mn2 N6 135.1(2) . .
N5 Mn2 N6 66.8(2) . .
N5 Mn2 N6 153.1(3) 2_655 .
N6A Mn2 N6 17.3(3) 2_655 2_655
N6A Mn2 N6 76.5(3) . 2_655
N4 Mn2 N6 135.1(2) . 2_655
N5 Mn2 N6 153.1(3) . 2_655
N5 Mn2 N6 66.8(2) 2_655 2_655
N6 Mn2 N6 89.8(5) . 2_655
N6A Mn2 Cl2 84.5(3) 2_655 .
N6A Mn2 Cl2 93.5(3) . .
N4 Mn2 Cl2 91.19(3) . .
N5 Mn2 Cl2 91.98(8) . .
N5 Mn2 Cl2 88.86(8) 2_655 .
N6 Mn2 Cl2 80.8(2) . .
N6 Mn2 Cl2 97.5(2) 2_655 .
N6A Mn2 Cl2 93.5(3) 2_655 2_655
N6A Mn2 Cl2 84.5(3) . 2_655
N4 Mn2 Cl2 91.19(3) . 2_655
N5 Mn2 Cl2 88.86(8) . 2_655
N5 Mn2 Cl2 91.98(8) 2_655 2_655
N6 Mn2 Cl2 97.5(2) . 2_655
N6 Mn2 Cl2 80.8(2) 2_655 2_655
Cl2 Mn2 Cl2 177.62(6) . 2_655
C3 N1 C3 120.0(4) 2_655 .
C3 N1 Mn1 120.0(2) 2_655 .
C3 N1 Mn1 120.0(2) . .
C4 N2 C6 122.5(4) . .
C4 N2 Mn1 121.5(3) . .
C6 N2 Mn1 116.0(3) . .
C7 N3 C8 117.3(4) . .
C7 N3 Mn1 109.9(3) . .
C8 N3 Mn1 109.2(3) . .
C7 N3 H3 106.6 . .
C8 N3 H3 106.6 . .
Mn1 N3 H3 106.6 . .
C11 N4 C11 119.9(4) 2_655 .
C11 N4 Mn2 120.04(18) 2_655 .
C11 N4 Mn2 120.04(18) . .
C12 N5 C14 122.3(4) . .
C12 N5 Mn2 121.1(2) . .
C14 N5 Mn2 116.5(3) . .
C15 N6 C16 125.9(10) . .
C15 N6 Mn2 116.1(7) . .
C16 N6 Mn2 101.0(7) . .
C15 N6 H6 103.8 . .
C16 N6 H6 103.8 . .
Mn2 N6 H6 103.8 . .
C15A N6A C16A 124.7(9) . .
C15A N6A Mn2 108.2(7) . .
C16A N6A Mn2 111.4(7) . .
C15A N6A H6A 103.3 . .
C16A N6A H6A 103.3 . .
Mn2 N6A H6A 103.3 . .
C2 C1 C2 118.1(4) . 2_655
C2 C1 C9 121.0(2) . .
C2 C1 C9 121.0(2) 2_655 .
C3 C2 C1 119.2(3) . .
C3 C2 H2A 120.4 . .
C1 C2 H2A 120.4 . .
N1 C3 C2 121.7(3) . .
N1 C3 C4 114.9(3) . .
C2 C3 C4 123.4(3) . .
N2 C4 C5 127.4(3) . .
N2 C4 C3 114.2(3) . .
C5 C4 C3 118.4(3) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 C7 108.8(4) . .
N2 C6 H6B 109.9 . .
C7 C6 H6B 109.9 . .
N2 C6 H6C 109.9 . .
C7 C6 H6C 109.9 . .
H6B C6 H6C 108.3 . .
N3 C7 C6 111.0(4) . .
N3 C7 H7A 109.4 . .
C6 C7 H7A 109.4 . .
N3 C7 H7B 109.4 . .
C6 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
N3 C8 C8 109.6(4) . 2_655
N3 C8 H8A 109.7 . .
C8 C8 H8A 109.7 2_655 .
N3 C8 H8B 109.7 . .
C8 C8 H8B 109.7 2_655 .
H8A C8 H8B 108.2 . .
C10 C9 C10 118.1(4) 2_655 .
C10 C9 C1 120.95(19) 2_655 .
C10 C9 C1 120.95(19) . .
C11 C10 C9 119.3(3) . .
C11 C10 H10A 120.4 . .
C9 C10 H10A 120.4 . .
N4 C11 C10 121.7(3) . .
N4 C11 C12 114.4(3) . .
C10 C11 C12 124.0(3) . .
N5 C12 C11 115.0(3) . .
N5 C12 C13 125.7(3) . .
C11 C12 C13 119.2(3) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 N5 116.3(6) . .
N5 C14 C15A 102.5(5) . .
C15 C14 H14A 108.2 . .
N5 C14 H14A 108.2 . .
C15A C14 H14A 129.5 . .
C15 C14 H14B 108.2 . .
N5 C14 H14B 108.2 . .
C15A C14 H14B 99.5 . .
H14A C14 H14B 107.4 . .
C15 C14 H14C 116.4 . .
N5 C14 H14C 111.3 . .
C15A C14 H14C 111.3 . .
H14A C14 H14C 93.7 . .
C15 C14 H14D 90.4 . .
N5 C14 H14D 111.3 . .
C15A C14 H14D 111.3 . .
H14B C14 H14D 121.9 . .
H14C C14 H14D 109.2 . .
N6 C15 C14 113.2(9) . .
N6 C15 H15A 108.9 . .
C14 C15 H15A 108.9 . .
N6 C15 H15B 108.9 . .
C14 C15 H15B 108.9 . .
H15A C15 H15B 107.8 . .
N6 C16 C16 123.8(5) . 2_655
N6 C16 H16A 106.4 . .
C16 C16 H16A 106.4 2_655 .
N6 C16 H16B 106.4 . .
C16 C16 H16B 106.4 2_655 .
H16A C16 H16B 106.5 . .
N6A C15A C14 116.3(8) . .
N6A C15A H15C 108.2 . .
C14 C15A H15C 108.2 . .
N6A C15A H15D 108.2 . .
C14 C15A H15D 108.2 . .
H15C C15A H15D 107.4 . .
N6A C16A C16A 91.1(8) . 2_655
N6A C16A H16C 113.5 . .
C16A C16A H16C 113.5 2_655 .
N6A C16A H16D 113.5 . .
C16A C16A H16D 113.5 2_655 .
H16C C16A H16D 110.8 . .
C100 O100 H100 109.5 . .
O100 C100 H10B 109.5 . .
O100 C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
O100 C100 H10D 109.5 . .
H10B C100 H10D 109.5 . .
H10C C100 H10D 109.5 . .
C210 O210 H210 109.5 . .
O210 C210 H21A 109.5 . .
O210 C210 H21B 109.5 . .
H21A C210 H21B 109.5 . .
O210 C210 H21C 109.5 . .
H21A C210 H21C 109.5 . .
H21B C210 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N1 2.256(4) .
Mn1 N2 2.288(4) .
Mn1 N2 2.288(4) 2_655
Mn1 N3 2.299(3) .
Mn1 N3 2.299(3) 2_655
Mn1 Cl1A 2.543(7) .
Mn1 Cl1A 2.543(7) 2_655
Mn1 Cl1 2.576(8) .
Mn1 Cl1 2.576(8) 2_655
Mn2 N6A 2.252(9) 2_655
Mn2 N6A 2.252(9) .
Mn2 N4 2.253(4) .
Mn2 N5 2.290(3) .
Mn2 N5 2.290(3) 2_655
Mn2 N6 2.412(12) .
Mn2 N6 2.412(12) 2_655
Mn2 Cl2 2.5662(12) .
Mn2 Cl2 2.5663(12) 2_655
N1 C3 1.332(4) 2_655
N1 C3 1.332(4) .
N2 C4 1.274(5) .
N2 C6 1.467(5) .
N3 C7 1.421(7) .
N3 C8 1.449(5) .
N3 H3 0.9300 .
N4 C11 1.338(4) 2_655
N4 C11 1.338(4) .
N5 C12 1.269(5) .
N5 C14 1.464(4) .
N6 C15 1.301(16) .
N6 C16 1.558(12) .
N6 H6 0.9300 .
N6A C15A 1.407(16) .
N6A C16A 1.448(13) .
N6A H6A 0.9300 .
C1 C2 1.395(4) .
C1 C2 1.396(4) 2_655
C1 C9 1.482(6) .
C2 C3 1.393(4) .
C2 H2A 0.9500 .
C3 C4 1.502(5) .
C4 C5 1.489(6) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.526(6) .
C6 H6B 0.9900 .
C6 H6C 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C8 1.497(11) 2_655
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.397(4) 2_655
C9 C10 1.397(4) .
C10 C11 1.387(4) .
C10 H10A 0.9500 .
C11 C12 1.497(4) .
C12 C13 1.501(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.335(12) .
C14 C15A 1.688(13) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 H14C 0.9900 .
C14 H14D 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C16 1.665(12) 2_655
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C15A H15C 0.9900 .
C15A H15D 0.9900 .
C16A C16A 1.527(12) 2_655
C16A H16C 0.9900 .
C16A H16D 0.9900 .
O100 C100 1.390(6) .
O100 H100 0.8400 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C100 H10D 0.9800 .
O200 C200 1.414(14) .
O200 H200 0.8400 .
C200 H20A 0.9800 .
C200 H20B 0.9800 .
C200 H20C 0.9800 .
O210 C210 1.364(13) .
O210 H210 0.8400 .
C210 H21A 0.9800 .
C210 H21B 0.9800 .
C210 H21C 0.9800 .
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
O100 H100 Cl1 0.84 2.21 3.02(2) 162.3
O100 H100 Cl1A 0.84 2.44 3.238(10) 159.6
O200 H200 Cl2 0.84 2.33 3.133(14) 159.8
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
N2 Mn1 N1 C3 178.32(19) . 2_655
N2 Mn1 N1 C3 -1.68(19) 2_655 2_655
N3 Mn1 N1 C3 172.1(2) . 2_655
N3 Mn1 N1 C3 -7.9(2) 2_655 2_655
Cl1A Mn1 N1 C3 -92.6(2) . 2_655
Cl1A Mn1 N1 C3 87.4(2) 2_655 2_655
Cl1 Mn1 N1 C3 -96.3(5) . 2_655
Cl1 Mn1 N1 C3 83.7(5) 2_655 2_655
N2 Mn1 N1 C3 -1.68(19) . .
N2 Mn1 N1 C3 178.32(19) 2_655 .
N3 Mn1 N1 C3 -7.9(2) . .
N3 Mn1 N1 C3 172.1(2) 2_655 .
Cl1A Mn1 N1 C3 87.4(2) . .
Cl1A Mn1 N1 C3 -92.6(2) 2_655 .
Cl1 Mn1 N1 C3 83.7(5) . .
Cl1 Mn1 N1 C3 -96.3(5) 2_655 .
N1 Mn1 N2 C4 2.5(3) . .
N2 Mn1 N2 C4 2.5(3) 2_655 .
N3 Mn1 N2 C4 178.5(3) . .
N3 Mn1 N2 C4 -170.3(3) 2_655 .
Cl1A Mn1 N2 C4 -90.5(3) . .
Cl1A Mn1 N2 C4 94.8(4) 2_655 .
Cl1 Mn1 N2 C4 -87.9(4) . .
Cl1 Mn1 N2 C4 89.6(7) 2_655 .
N1 Mn1 N2 C6 -179.3(3) . .
N2 Mn1 N2 C6 -179.3(3) 2_655 .
N3 Mn1 N2 C6 -3.3(3) . .
N3 Mn1 N2 C6 8.0(4) 2_655 .
Cl1A Mn1 N2 C6 87.8(3) . .
Cl1A Mn1 N2 C6 -87.0(4) 2_655 .
Cl1 Mn1 N2 C6 90.4(4) . .
Cl1 Mn1 N2 C6 -92.2(6) 2_655 .
N1 Mn1 N3 C7 34.8(4) . .
N2 Mn1 N3 C7 28.7(3) . .
N2 Mn1 N3 C7 -156.3(3) 2_655 .
N3 Mn1 N3 C7 -145.2(4) 2_655 .
Cl1A Mn1 N3 C7 -61.1(4) . .
Cl1A Mn1 N3 C7 122.3(3) 2_655 .
Cl1 Mn1 N3 C7 -55.7(7) . .
Cl1 Mn1 N3 C7 122.7(4) 2_655 .
N1 Mn1 N3 C8 164.8(3) . .
N2 Mn1 N3 C8 158.7(3) . .
N2 Mn1 N3 C8 -26.3(5) 2_655 .
N3 Mn1 N3 C8 -15.2(3) 2_655 .
Cl1A Mn1 N3 C8 68.8(4) . .
Cl1A Mn1 N3 C8 -107.7(3) 2_655 .
Cl1 Mn1 N3 C8 74.3(7) . .
Cl1 Mn1 N3 C8 -107.4(4) 2_655 .
N6A Mn2 N4 C11 5.8(6) 2_655 2_655
N6A Mn2 N4 C11 -174.2(6) . 2_655
N5 Mn2 N4 C11 179.18(18) . 2_655
N5 Mn2 N4 C11 -0.82(18) 2_655 2_655
N6 Mn2 N4 C11 165.6(4) . 2_655
N6 Mn2 N4 C11 -14.4(4) 2_655 2_655
Cl2 Mn2 N4 C11 87.51(17) . 2_655
Cl2 Mn2 N4 C11 -92.49(17) 2_655 2_655
N6A Mn2 N4 C11 -174.2(6) 2_655 .
N6A Mn2 N4 C11 5.8(6) . .
N5 Mn2 N4 C11 -0.82(18) . .
N5 Mn2 N4 C11 179.18(18) 2_655 .
N6 Mn2 N4 C11 -14.4(4) . .
N6 Mn2 N4 C11 165.6(4) 2_655 .
Cl2 Mn2 N4 C11 -92.49(17) . .
Cl2 Mn2 N4 C11 87.51(17) 2_655 .
N6A Mn2 N5 C12 173.6(5) 2_655 .
N6A Mn2 N5 C12 -176.7(4) . .
N4 Mn2 N5 C12 -0.4(3) . .
N5 Mn2 N5 C12 -0.4(3) 2_655 .
N6 Mn2 N5 C12 169.2(4) . .
N6 Mn2 N5 C12 -159.0(6) 2_655 .
Cl2 Mn2 N5 C12 90.1(3) . .
Cl2 Mn2 N5 C12 -92.1(3) 2_655 .
N6A Mn2 N5 C14 -2.5(6) 2_655 .
N6A Mn2 N5 C14 7.2(4) . .
N4 Mn2 N5 C14 -176.5(3) . .
N5 Mn2 N5 C14 -176.5(3) 2_655 .
N6 Mn2 N5 C14 -6.8(4) . .
N6 Mn2 N5 C14 25.0(7) 2_655 .
Cl2 Mn2 N5 C14 -85.9(3) . .
Cl2 Mn2 N5 C14 91.8(3) 2_655 .
N6A Mn2 N6 C15 -152.8(10) 2_655 .
N6A Mn2 N6 C15 -103(2) . .
N4 Mn2 N6 C15 38.3(10) . .
N5 Mn2 N6 C15 24.5(8) . .
N5 Mn2 N6 C15 -170.7(6) 2_655 .
N6 Mn2 N6 C15 -141.7(10) 2_655 .
Cl2 Mn2 N6 C15 120.7(9) . .
Cl2 Mn2 N6 C15 -61.0(9) 2_655 .
N6A Mn2 N6 C16 -13.3(7) 2_655 .
N6A Mn2 N6 C16 36.9(14) . .
N4 Mn2 N6 C16 177.8(5) . .
N5 Mn2 N6 C16 164.0(7) . .
N5 Mn2 N6 C16 -31.2(10) 2_655 .
N6 Mn2 N6 C16 -2.2(5) 2_655 .
Cl2 Mn2 N6 C16 -99.9(6) . .
Cl2 Mn2 N6 C16 78.5(6) 2_655 .
N6A Mn2 N6A C15A -166.2(12) 2_655 .
N4 Mn2 N6A C15A 13.8(12) . .
N5 Mn2 N6A C15A 20.1(7) . .
N5 Mn2 N6A C15A -155.8(6) 2_655 .
N6 Mn2 N6A C15A 68.8(14) . .
N6 Mn2 N6A C15A -151.7(9) 2_655 .
Cl2 Mn2 N6A C15A 111.4(8) . .
Cl2 Mn2 N6A C15A -69.9(8) 2_655 .
N6A Mn2 N6A C16A -25.6(4) 2_655 .
N4 Mn2 N6A C16A 154.4(4) . .
N5 Mn2 N6A C16A 160.7(8) . .
N5 Mn2 N6A C16A -15.2(11) 2_655 .
N6 Mn2 N6A C16A -151(2) . .
N6 Mn2 N6A C16A -11.1(7) 2_655 .
Cl2 Mn2 N6A C16A -108.0(7) . .
Cl2 Mn2 N6A C16A 70.7(7) 2_655 .
C2 C1 C2 C3 0.6(2) 2_655 .
C9 C1 C2 C3 -179.4(2) . .
C3 N1 C3 C2 0.7(2) 2_655 .
Mn1 N1 C3 C2 -179.3(2) . .
C3 N1 C3 C4 -179.0(3) 2_655 .
Mn1 N1 C3 C4 1.0(3) . .
C1 C2 C3 N1 -1.3(5) . .
C1 C2 C3 C4 178.3(3) . .
C6 N2 C4 C5 -0.3(7) . .
Mn1 N2 C4 C5 177.8(3) . .
C6 N2 C4 C3 179.1(4) . .
Mn1 N2 C4 C3 -2.8(5) . .
N1 C3 C4 N2 1.1(5) . .
C2 C3 C4 N2 -178.5(3) . .
N1 C3 C4 C5 -179.4(3) . .
C2 C3 C4 C5 0.9(5) . .
C4 N2 C6 C7 157.6(4) . .
Mn1 N2 C6 C7 -20.6(5) . .
C8 N3 C7 C6 -175.8(4) . .
Mn1 N3 C7 C6 -50.3(5) . .
N2 C6 C7 N3 46.9(6) . .
C7 N3 C8 C8 169.0(4) . 2_655
Mn1 N3 C8 C8 43.2(5) . 2_655
C2 C1 C9 C10 -151.6(2) . 2_655
C2 C1 C9 C10 28.4(2) 2_655 2_655
C2 C1 C9 C10 28.4(2) . .
C2 C1 C9 C10 -151.6(2) 2_655 .
C10 C9 C10 C11 1.1(2) 2_655 .
C1 C9 C10 C11 -178.9(2) . .
C11 N4 C11 C10 1.1(2) 2_655 .
Mn2 N4 C11 C10 -178.9(2) . .
C11 N4 C11 C12 -178.2(3) 2_655 .
Mn2 N4 C11 C12 1.8(3) . .
C9 C10 C11 N4 -2.2(5) . .
C9 C10 C11 C12 177.1(3) . .
C14 N5 C12 C11 177.2(3) . .
Mn2 N5 C12 C11 1.4(4) . .
C14 N5 C12 C13 -1.2(6) . .
Mn2 N5 C12 C13 -177.0(3) . .
N4 C11 C12 N5 -2.0(4) . .
C10 C11 C12 N5 178.6(3) . .
N4 C11 C12 C13 176.5(3) . .
C10 C11 C12 C13 -2.9(5) . .
C12 N5 C14 C15 174.2(7) . .
Mn2 N5 C14 C15 -9.8(7) . .
C12 N5 C14 C15A 156.8(5) . .
Mn2 N5 C14 C15A -27.2(5) . .
C16 N6 C15 C14 -166.8(9) . .
Mn2 N6 C15 C14 -38.7(13) . .
N5 C14 C15 N6 31.9(13) . .
C15A C14 C15 N6 85(2) . .
C15 N6 C16 C16 140.7(15) . 2_655
Mn2 N6 C16 C16 6.8(15) . 2_655
C16A N6A C15A C14 -178.0(9) . .
Mn2 N6A C15A C14 -44.0(10) . .
C15 C14 C15A N6A -84(2) . .
N5 C14 C15A N6A 48.4(10) . .
C15A N6A C16A C16A -159.8(11) . 2_655
Mn2 N6A C16A C16A 67.4(9) . 2_655
