#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:48:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179207 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313900.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_4313900
loop_
_publ_author_name
'Sébastien Blanchard'
'Geneviève Blondin'
'Eric Rivière'
'Martine Nierlich'
'Jean-Jacques Girerd'
_publ_contact_author_address
;
      CEA/Saclay, SCM 
      Bât. 125
      91191 Gif-sur-Yvette Cedex
      France
;
_publ_contact_author_email       nierlich@drecam.cea.fr
_publ_contact_author_fax         '01 69 08 66 40'
_publ_contact_author_name        ' Nierlich Martine'
_publ_contact_author_phone       '01 69 08 32 22'
_publ_section_title
;
 X- and Q-Band EPR Studies of the Dinuclear Mn(II) Complex
 [(BMP)MN₂(μ-OAc)₂]⁺. Determination of the Spin Parameters for the
 S=1 and S=2 Spin States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4568
_journal_page_last               4578
_journal_paper_doi               10.1021/ic0301066
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C41 H49 Cl Mn2 N6 O10'
_chemical_formula_weight         931.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.69(3)
_cell_angle_beta                 93.62(3)
_cell_angle_gamma                94.67(3)
_cell_formula_units_Z            2
_cell_length_a                   10.154(2)
_cell_length_b                   12.045(2)
_cell_length_c                   17.743(4)
_cell_measurement_reflns_used    14328
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2110.9(8)
_computing_cell_refinement       'DENZO(Otwinowski& Minor,1997)'
_computing_data_collection       'DENZO(Otwinowski& Minor,1997)'
_computing_data_reduction        'DENZO(Otwinowski& Minor,1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick,1997)'
_computing_publication_material  'SHELXTL (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device       'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       'φ rotation scans with 2°steps'
_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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14328
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         2.71
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0744P)²+1.1323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                4508
_reflns_number_total             7333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0301066.cif
_cod_data_source_block           struc
_cod_original_cell_volume        2110.9(7)
_cod_database_code               4313900
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 0.42511(7) 0.95003(7) 0.27812(5) 0.0362(2) Uani 1 1 d . . .
Mn2 Mn 0.73978(7) 0.87513(6) 0.30099(4) 0.0351(2) Uani 1 1 d . . .
Cl Cl 0.88082(14) 1.34122(11) 0.13698(8) 0.0479(4) Uani 1 1 d . . .
O1 O 0.5696(3) 0.8557(3) 0.2224(2) 0.0378(8) Uani 1 1 d . . .
O2 O 0.5622(3) 1.1018(3) 0.3056(2) 0.0434(9) Uani 1 1 d . . .
O3 O 0.7571(3) 1.0521(3) 0.3480(2) 0.0430(9) Uani 1 1 d . . .
O4 O 0.4320(3) 0.9024(3) 0.3854(2) 0.0450(9) Uani 1 1 d . . .
O5 O 0.6252(3) 0.8254(3) 0.3885(2) 0.0476(9) Uani 1 1 d . . .
O6 O 0.8198(5) 1.4203(3) 0.0992(2) 0.0667(12) Uani 1 1 d . . .
O7 O 0.9667(5) 1.2780(4) 0.0877(2) 0.0678(13) Uani 1 1 d . . .
O8 O 0.9560(5) 1.4025(4) 0.2059(3) 0.0745(14) Uani 1 1 d . . .
O9 O 0.7819(5) 1.2645(4) 0.1575(3) 0.0780(14) Uani 1 1 d . . .
O10 O 0.3454(5) 1.5101(5) 0.4041(3) 0.0862(15) Uani 1 1 d . . .
N1 N 0.7738(4) 0.6934(3) 0.2364(2) 0.0333(9) Uani 1 1 d . . .
N2 N 0.9142(4) 0.8170(3) 0.3672(2) 0.0372(10) Uani 1 1 d . . .
N3 N 0.8555(4) 0.9014(3) 0.1969(2) 0.0358(10) Uani 1 1 d . . .
N4 N 0.3604(4) 0.9827(3) 0.1567(2) 0.0374(10) Uani 1 1 d . . .
N5 N 0.2780(4) 0.7965(4) 0.2215(3) 0.0401(10) Uani 1 1 d . . .
N6 N 0.2674(4) 1.0735(4) 0.2958(3) 0.0411(10) Uani 1 1 d . . .
C1 C 0.5611(5) 0.8000(4) 0.1486(3) 0.0343(11) Uani 1 1 d . . .
C2 C 0.5143(5) 0.8497(4) 0.0891(3) 0.0372(12) Uani 1 1 d . . .
C3 C 0.5099(5) 0.7903(4) 0.0127(3) 0.0415(13) Uani 1 1 d . . .
H3A H 0.4751 0.8231 -0.0264 0.050 Uiso 1 1 calc R . .
C4 C 0.5564(5) 0.6831(4) -0.0067(3) 0.0400(12) Uani 1 1 d . . .
C5 C 0.5998(5) 0.6342(4) 0.0535(3) 0.0385(12) Uani 1 1 d . . .
H5A H 0.6294 0.5620 0.0422 0.046 Uiso 1 1 calc R . .
C6 C 0.6006(5) 0.6893(4) 0.1298(3) 0.0364(12) Uani 1 1 d . . .
C7 C 0.5603(6) 0.6273(5) -0.0906(3) 0.0470(14) Uani 1 1 d . . .
H7B H 0.5949 0.5547 -0.0943 0.071 Uiso 1 1 calc R . .
H7C H 0.6163 0.6750 -0.1151 0.071 Uiso 1 1 calc R . .
H7D H 0.4723 0.6168 -0.1157 0.071 Uiso 1 1 calc R . .
C8 C 0.6485(5) 0.6338(4) 0.1939(3) 0.0390(12) Uani 1 1 d . . .
H8B H 0.5805 0.6330 0.2299 0.047 Uiso 1 1 calc R . .
H8C H 0.6625 0.5554 0.1723 0.047 Uiso 1 1 calc R . .
C9 C 0.8150(5) 0.6329(4) 0.2973(3) 0.0416(13) Uani 1 1 d . . .
H9B H 0.8461 0.5609 0.2739 0.050 Uiso 1 1 calc R . .
H9C H 0.7397 0.6171 0.3258 0.050 Uiso 1 1 calc R . .
C10 C 0.9240(5) 0.7045(4) 0.3518(3) 0.0372(12) Uani 1 1 d . . .
C11 C 1.0276(5) 0.6561(5) 0.3841(3) 0.0462(13) Uani 1 1 d . . .
H11A H 1.0342 0.5781 0.3709 0.055 Uiso 1 1 calc R . .
C12 C 1.1210(5) 0.7272(5) 0.4365(3) 0.0522(15) Uani 1 1 d . . .
H12A H 1.1907 0.6968 0.4592 0.063 Uiso 1 1 calc R . .
C13 C 1.1104(5) 0.8424(5) 0.4548(3) 0.0490(14) Uani 1 1 d . . .
H13A H 1.1714 0.8910 0.4903 0.059 Uiso 1 1 calc R . .
C14 C 1.0054(5) 0.8836(5) 0.4183(3) 0.0464(13) Uani 1 1 d . . .
H14A H 0.9979 0.9615 0.4300 0.056 Uiso 1 1 calc R . .
C15 C 0.8794(5) 0.7016(4) 0.1835(3) 0.0384(12) Uani 1 1 d . . .
H15A H 0.8701 0.6336 0.1428 0.046 Uiso 1 1 calc R . .
H15B H 0.9651 0.7050 0.2118 0.046 Uiso 1 1 calc R . .
C16 C 0.8750(4) 0.8038(4) 0.1482(3) 0.0348(11) Uani 1 1 d . . .
C17 C 0.8931(5) 0.8013(4) 0.0710(3) 0.0382(12) Uani 1 1 d . . .
H17A H 0.9057 0.7329 0.0383 0.046 Uiso 1 1 calc R . .
C18 C 0.8926(5) 0.8987(5) 0.0430(3) 0.0412(12) Uani 1 1 d . . .
H18A H 0.9057 0.8979 -0.0085 0.049 Uiso 1 1 calc R . .
C19 C 0.8719(5) 0.9992(4) 0.0933(3) 0.0403(12) Uani 1 1 d . . .
H19A H 0.8710 1.0669 0.0758 0.048 Uiso 1 1 calc R . .
C20 C 0.8530(5) 0.9974(4) 0.1686(3) 0.0391(12) Uani 1 1 d . . .
H20A H 0.8378 1.0647 0.2017 0.047 Uiso 1 1 calc R . .
C21 C 0.4725(5) 0.9687(4) 0.1068(3) 0.0413(13) Uani 1 1 d . . .
H21A H 0.5480 1.0204 0.1320 0.050 Uiso 1 1 calc R . .
H21B H 0.4474 0.9905 0.0585 0.050 Uiso 1 1 calc R . .
C22 C 0.2431(5) 0.9036(4) 0.1216(3) 0.0405(13) Uani 1 1 d . . .
H22A H 0.2430 0.8905 0.0658 0.049 Uiso 1 1 calc R . .
H22B H 0.1633 0.9390 0.1360 0.049 Uiso 1 1 calc R . .
C23 C 0.2399(5) 0.7906(4) 0.1460(3) 0.0400(12) Uani 1 1 d . . .
C24 C 0.1951(5) 0.6892(5) 0.0956(3) 0.0462(14) Uani 1 1 d . . .
H24A H 0.1728 0.6874 0.0436 0.055 Uiso 1 1 calc R . .
C25 C 0.1842(5) 0.5902(5) 0.1242(4) 0.0517(15) Uani 1 1 d . . .
H25A H 0.1536 0.5207 0.0919 0.062 Uiso 1 1 calc R . .
C26 C 0.2195(5) 0.5966(5) 0.2011(4) 0.0503(15) Uani 1 1 d . . .
H26A H 0.2106 0.5318 0.2220 0.060 Uiso 1 1 calc R . .
C27 C 0.2671(5) 0.6977(5) 0.2459(3) 0.0458(13) Uani 1 1 d . . .
H27A H 0.2942 0.6994 0.2972 0.055 Uiso 1 1 calc R . .
C28 C 0.3280(5) 1.1019(4) 0.1707(3) 0.0397(12) Uani 1 1 d . . .
H28A H 0.2815 1.1159 0.1246 0.048 Uiso 1 1 calc R . .
H28B H 0.4094 1.1525 0.1816 0.048 Uiso 1 1 calc R . .
C29 C 0.2433(5) 1.1271(4) 0.2372(3) 0.0414(13) Uani 1 1 d . . .
C30 C 0.1478(5) 1.2031(5) 0.2396(3) 0.0465(14) Uani 1 1 d . . .
H30A H 0.1325 1.2390 0.1986 0.056 Uiso 1 1 calc R . .
C31 C 0.0759(6) 1.2250(6) 0.3031(4) 0.0624(18) Uani 1 1 d . . .
H31A H 0.0120 1.2764 0.3057 0.075 Uiso 1 1 calc R . .
C32 C 0.0997(6) 1.1700(6) 0.3627(4) 0.0623(18) Uani 1 1 d . . .
H32A H 0.0511 1.1826 0.4058 0.075 Uiso 1 1 calc R . .
C33 C 0.1974(6) 1.0954(5) 0.3575(4) 0.0513(15) Uani 1 1 d . . .
H33A H 0.2148 1.0595 0.3983 0.062 Uiso 1 1 calc R . .
C34 C 0.6801(5) 1.1249(4) 0.3355(3) 0.0379(12) Uani 1 1 d . . .
C35 C 0.7306(5) 1.2484(4) 0.3561(3) 0.0474(14) Uani 1 1 d . . .
H35A H 0.6620 1.2934 0.3432 0.071 Uiso 1 1 calc R . .
H35B H 0.8058 1.2613 0.3277 0.071 Uiso 1 1 calc R . .
H35C H 0.7564 1.2698 0.4104 0.071 Uiso 1 1 calc R . .
C36 C 0.5183(5) 0.8524(4) 0.4171(3) 0.0392(12) Uani 1 1 d . . .
C37 C 0.4912(6) 0.8216(5) 0.4920(3) 0.0480(14) Uani 1 1 d . . .
H37A H 0.4077 0.8468 0.5072 0.072 Uiso 1 1 calc R . .
H37B H 0.5604 0.8577 0.5307 0.072 Uiso 1 1 calc R . .
H37C H 0.4880 0.7405 0.4865 0.072 Uiso 1 1 calc R . .
C38 C 0.4618(8) 1.5070(7) 0.3640(5) 0.088(2) Uani 1 1 d . . .
H38A H 0.5360 1.5012 0.3997 0.105 Uiso 1 1 calc R . .
H38B H 0.4777 1.5786 0.3476 0.105 Uiso 1 1 calc R . .
C39 C 0.4593(8) 1.4146(7) 0.2968(5) 0.086(2) Uani 1 1 d . . .
H39A H 0.5427 1.4182 0.2743 0.128 Uiso 1 1 calc R . .
H39B H 0.3894 1.4217 0.2595 0.128 Uiso 1 1 calc R . .
H39C H 0.4440 1.3429 0.3121 0.128 Uiso 1 1 calc R . .
C40 C 0.3334(9) 1.4174(7) 0.4396(5) 0.092(2) Uani 1 1 d . . .
H40A H 0.4138 1.4151 0.4716 0.111 Uiso 1 1 calc R . .
H40B H 0.3183 1.3469 0.4011 0.111 Uiso 1 1 calc R . .
C41 C 0.2134(10) 1.4322(8) 0.4901(6) 0.114(3) Uani 1 1 d . . .
H41A H 0.2023 1.3694 0.5157 0.170 Uiso 1 1 calc R . .
H41B H 0.1345 1.4340 0.4578 0.170 Uiso 1 1 calc R . .
H41C H 0.2295 1.5021 0.5279 0.170 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Mn1 O1 101.78(14) . . ?
O4 Mn1 O2 100.01(15) . . ?
O1 Mn1 O2 91.09(14) . . ?
O4 Mn1 N6 99.69(15) . . ?
O1 Mn1 N6 158.52(15) . . ?
O2 Mn1 N6 84.48(14) . . ?
O4 Mn1 N5 92.79(16) . . ?
O1 Mn1 N5 85.43(14) . . ?
O2 Mn1 N5 167.17(15) . . ?
N6 Mn1 N5 94.27(15) . . ?
O4 Mn1 N4 165.07(15) . . ?
O1 Mn1 N4 85.88(14) . . ?
O2 Mn1 N4 92.56(14) . . ?
N6 Mn1 N4 73.38(16) . . ?
N5 Mn1 N4 74.90(15) . . ?
O3 Mn2 O1 101.81(14) . . ?
O3 Mn2 O5 96.31(15) . . ?
O1 Mn2 O5 91.89(14) . . ?
O3 Mn2 N2 101.78(15) . . ?
O1 Mn2 N2 156.39(14) . . ?
O5 Mn2 N2 84.44(14) . . ?
O3 Mn2 N3 91.94(15) . . ?
O1 Mn2 N3 84.81(14) . . ?
O5 Mn2 N3 171.59(15) . . ?
N2 Mn2 N3 95.49(15) . . ?
O3 Mn2 N1 164.68(15) . . ?
O1 Mn2 N1 84.81(14) . . ?
O5 Mn2 N1 97.27(15) . . ?
N2 Mn2 N1 72.59(15) . . ?
N3 Mn2 N1 74.76(14) . . ?
O9 Cl O7 109.3(3) . . ?
O9 Cl O6 110.0(3) . . ?
O7 Cl O6 110.5(3) . . ?
O9 Cl O8 108.6(3) . . ?
O7 Cl O8 109.3(3) . . ?
O6 Cl O8 109.1(3) . . ?
C1 O1 Mn1 126.7(3) . . ?
C1 O1 Mn2 125.2(3) . . ?
Mn1 O1 Mn2 107.91(15) . . ?
C34 O2 Mn1 134.7(3) . . ?
C34 O3 Mn2 128.4(3) . . ?
C36 O4 Mn1 130.2(3) . . ?
C36 O5 Mn2 135.5(3) . . ?
C40 O10 C38 109.3(6) . . ?
C9 N1 C15 111.1(4) . . ?
C9 N1 C8 109.2(4) . . ?
C15 N1 C8 111.3(4) . . ?
C9 N1 Mn2 105.4(3) . . ?
C15 N1 Mn2 109.1(3) . . ?
C8 N1 Mn2 110.6(3) . . ?
C10 N2 C14 118.0(4) . . ?
C10 N2 Mn2 115.2(3) . . ?
C14 N2 Mn2 126.8(4) . . ?
C16 N3 C20 118.3(4) . . ?
C16 N3 Mn2 114.0(3) . . ?
C20 N3 Mn2 121.9(3) . . ?
C28 N4 C22 110.9(4) . . ?
C28 N4 C21 109.8(4) . . ?
C22 N4 C21 110.9(4) . . ?
C28 N4 Mn1 105.3(3) . . ?
C22 N4 Mn1 110.1(3) . . ?
C21 N4 Mn1 109.7(3) . . ?
C27 N5 C23 116.2(5) . . ?
C27 N5 Mn1 124.0(4) . . ?
C23 N5 Mn1 115.1(3) . . ?
C33 N6 C29 118.8(5) . . ?
C33 N6 Mn1 125.8(4) . . ?
C29 N6 Mn1 115.4(3) . . ?
O1 C1 C2 121.4(4) . . ?
O1 C1 C6 120.0(4) . . ?
C2 C1 C6 118.6(5) . . ?
C1 C2 C3 119.8(5) . . ?
C1 C2 C21 120.2(5) . . ?
C3 C2 C21 120.0(5) . . ?
C2 C3 C4 121.9(5) . . ?
C5 C4 C3 117.2(5) . . ?
C5 C4 C7 123.2(5) . . ?
C3 C4 C7 119.6(5) . . ?
C6 C5 C4 122.0(5) . . ?
C5 C6 C1 120.3(5) . . ?
C5 C6 C8 120.7(5) . . ?
C1 C6 C8 119.0(4) . . ?
N1 C8 C6 112.5(4) . . ?
N1 C9 C10 110.1(4) . . ?
N2 C10 C11 122.3(5) . . ?
N2 C10 C9 115.9(4) . . ?
C11 C10 C9 121.8(5) . . ?
C12 C11 C10 118.4(5) . . ?
C13 C12 C11 120.1(5) . . ?
C12 C13 C14 117.6(5) . . ?
N2 C14 C13 123.6(5) . . ?
N1 C15 C16 112.4(4) . . ?
N3 C16 C17 121.1(5) . . ?
N3 C16 C15 115.6(5) . . ?
C17 C16 C15 123.2(5) . . ?
C18 C17 C16 120.3(5) . . ?
C17 C18 C19 118.4(5) . . ?
C20 C19 C18 119.3(5) . . ?
N3 C20 C19 122.5(5) . . ?
N4 C21 C2 114.3(4) . . ?
N4 C22 C23 113.0(4) . . ?
N5 C23 C24 122.7(5) . . ?
N5 C23 C22 115.1(5) . . ?
C24 C23 C22 122.0(5) . . ?
C23 C24 C25 118.5(6) . . ?
C26 C25 C24 118.8(6) . . ?
C27 C26 C25 119.3(6) . . ?
N5 C27 C26 124.4(6) . . ?
N4 C28 C29 111.1(4) . . ?
N6 C29 C30 121.5(5) . . ?
N6 C29 C28 116.4(4) . . ?
C30 C29 C28 122.1(5) . . ?
C31 C30 C29 119.4(6) . . ?
C30 C31 C32 119.2(6) . . ?
C31 C32 C33 118.9(6) . . ?
N6 C33 C32 122.1(6) . . ?
O2 C34 O3 125.0(5) . . ?
O2 C34 C35 116.4(4) . . ?
O3 C34 C35 118.7(5) . . ?
O5 C36 O4 124.1(5) . . ?
O5 C36 C37 117.9(5) . . ?
O4 C36 C37 118.0(5) . . ?
O10 C38 C39 115.5(8) . . ?
O10 C40 C41 107.2(7) . . ?
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 O4 2.095(4) . ?
Mn1 O1 2.103(3) . ?
Mn1 O2 2.158(4) . ?
Mn1 N6 2.267(4) . ?
Mn1 N5 2.295(4) . ?
Mn1 N4 2.331(4) . ?
Mn2 O3 2.114(4) . ?
Mn2 O1 2.117(3) . ?
Mn2 O5 2.148(4) . ?
Mn2 N2 2.298(4) . ?
Mn2 N3 2.311(4) . ?
Mn2 N1 2.320(4) . ?
Cl O9 1.424(5) . ?
Cl O7 1.428(4) . ?
Cl O6 1.429(4) . ?
Cl O8 1.431(4) . ?
O1 C1 1.339(6) . ?
O2 C34 1.263(6) . ?
O3 C34 1.265(6) . ?
O4 C36 1.269(6) . ?
O5 C36 1.266(6) . ?
O10 C40 1.391(9) . ?
O10 C38 1.416(9) . ?
N1 C9 1.478(6) . ?
N1 C15 1.479(6) . ?
N1 C8 1.488(6) . ?
N2 C10 1.340(6) . ?
N2 C14 1.342(7) . ?
N3 C16 1.348(6) . ?
N3 C20 1.352(6) . ?
N4 C28 1.475(6) . ?
N4 C22 1.483(6) . ?
N4 C21 1.486(6) . ?
N5 C27 1.345(7) . ?
N5 C23 1.357(7) . ?
N6 C33 1.336(7) . ?
N6 C29 1.350(7) . ?
C1 C2 1.393(7) . ?
C1 C6 1.405(7) . ?
C2 C3 1.394(7) . ?
C2 C21 1.505(7) . ?
C3 C4 1.396(7) . ?
C4 C5 1.387(7) . ?
C4 C7 1.508(7) . ?
C5 C6 1.380(7) . ?
C6 C8 1.507(7) . ?
C9 C10 1.508(7) . ?
C10 C11 1.390(7) . ?
C11 C12 1.390(8) . ?
C12 C13 1.374(8) . ?
C13 C14 1.390(8) . ?
C15 C16 1.492(7) . ?
C16 C17 1.388(7) . ?
C17 C18 1.364(7) . ?
C18 C19 1.390(7) . ?
C19 C20 1.366(7) . ?
C22 C23 1.508(7) . ?
C23 C24 1.384(7) . ?
C24 C25 1.387(8) . ?
C25 C26 1.374(8) . ?
C26 C27 1.346(8) . ?
C28 C29 1.500(7) . ?
C29 C30 1.383(7) . ?
C30 C31 1.373(8) . ?
C31 C32 1.378(9) . ?
C32 C33 1.386(8) . ?
C34 C35 1.497(7) . ?
C36 C37 1.485(7) . ?
C38 C39 1.455(10) . ?
C40 C41 1.558(12) . ?
