#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:53:44 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/67/7046771.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_7046771
loop_
_publ_author_name
'Vignesh, Kuduva R.'
'Langley, Stuart K.'
'Gartshore, Christopher J.'
'Borilović, Ivana'
'Forsyth, Craig M.'
'Rajaraman, Gopalan'
'Murray, Keith S.'
_publ_section_title
;
 Rationalizing the sign and magnitude of the magnetic coupling and
 anisotropy in dinuclear manganese(iii) complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11820
_journal_page_last               11833
_journal_paper_doi               10.1039/c8dt01410h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C34 H25 Mn2 N8 O15.5'
_chemical_formula_weight         903.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1zlxr7
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.6020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.1308(13)
_cell_length_b                   9.9470(3)
_cell_length_c                   20.8627(9)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.21
_cell_measurement_theta_min      2.11
_cell_volume                     7165.9(5)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_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  0.0536
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28105
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.602
_diffrn_reflns_theta_min         2.706
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         10953
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0581P)²+1.7729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6800
_reflns_number_total             10953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01410h2.cif
_cod_data_source_block           Compound7
_cod_depositor_comments
'Adding full bibliography for 7046766--7046777.cif.'
_cod_original_formula_sum        'C34 H25 Mn2 N8 O15.50'
_cod_database_code               7046771
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.15910(2) 0.12554(4) 0.46951(2) 0.01887(10) Uani 1 1 d . . . . .
Mn2 Mn 0.08803(2) 0.25787(4) 0.52021(2) 0.02236(10) Uani 1 1 d . . . . .
O1 O 0.11473(5) 0.21743(18) 0.45786(8) 0.0238(4) Uani 1 1 d . . . . .
O2 O 0.13789(5) -0.03016(17) 0.52940(8) 0.0244(4) Uani 1 1 d . . . . .
O3 O 0.09141(5) 0.0870(2) 0.56596(9) 0.0318(4) Uani 1 1 d . . . . .
O4 O 0.10607(6) -0.5460(2) 0.73425(11) 0.0447(6) Uani 1 1 d . . . . .
O5 O 0.06750(6) -0.4200(2) 0.77621(10) 0.0398(5) Uani 1 1 d . . . . .
O6 O 0.18615(5) 0.21311(17) 0.54930(8) 0.0224(4) Uani 1 1 d . . . . .
O7 O 0.13967(5) 0.3209(2) 0.58970(9) 0.0294(4) Uani 1 1 d . . . . .
O8 O 0.31738(6) 0.5082(2) 0.79836(11) 0.0460(6) Uani 1 1 d . . . . .
O9 O 0.27825(7) 0.4524(2) 0.86276(10) 0.0493(6) Uani 1 1 d . . . . .
O10 O 0.18749(5) 0.2828(2) 0.41874(9) 0.0313(4) Uani 1 1 d . . . . .
O11 O 0.14875(6) 0.2884(2) 0.32480(11) 0.0445(5) Uani 1 1 d . . . . .
O12 O 0.17262(7) 0.4733(2) 0.36872(11) 0.0481(6) Uani 1 1 d . . . . .
O13 O 0.0306(6) 0.186(2) 0.4539(8) 0.023(2) Uani 0.5 1 d . U P A -1
O14 O -0.00219(18) 0.0636(5) 0.5072(4) 0.094(2) Uani 0.5 1 d . . P A -1
O15 O 0.0258(3) -0.0169(6) 0.4382(4) 0.125(3) Uani 0.5 1 d . . P A -1
O16 O 0.00736(17) -0.0337(6) 0.3404(4) 0.082(2) Uani 0.5 1 d . . P B 2
O17 O 0.02170(13) 0.1716(5) 0.3239(2) 0.0530(13) Uani 0.5 1 d . . P B 2
O18 O 0.000000 0.0293(6) 0.250000 0.114(2) Uani 1 2 d S T P B 2
O19 O 0.0320(6) 0.188(2) 0.4657(8) 0.029(3) Uani 0.5 1 d D U P A 2
N1 N 0.20720(6) 0.0080(2) 0.46314(10) 0.0224(4) Uani 1 1 d . . . . .
N2 N 0.13889(6) 0.0089(2) 0.38855(10) 0.0242(5) Uani 1 1 d . . . . .
N3 N 0.07866(6) 0.4507(2) 0.48437(11) 0.0257(5) Uani 1 1 d . . . . .
N4 N 0.05328(6) 0.3388(2) 0.58103(10) 0.0265(5) Uani 1 1 d . . . . .
N5 N 0.08966(7) -0.4402(2) 0.73851(11) 0.0307(5) Uani 1 1 d . . . . .
N6 N 0.28674(7) 0.4627(2) 0.80855(11) 0.0314(5) Uani 1 1 d . . . . .
N7 N 0.16920(6) 0.3492(3) 0.36949(12) 0.0306(5) Uani 1 1 d . . . . .
N8 N 0.01889(14) 0.0790(5) 0.4670(2) 0.0265(10) Uani 0.5 1 d . . P A -1
N9 N 0.01108(16) 0.0551(8) 0.3034(4) 0.0579(17) Uani 0.5 1 d . . P B 2
C1 C 0.24186(7) 0.0205(3) 0.50103(13) 0.0275(6) Uani 1 1 d . . . . .
H1 H 0.245038 0.084958 0.535203 0.033 Uiso 1 1 calc R U . . .
C2 C 0.27361(8) -0.0563(3) 0.49289(16) 0.0396(7) Uani 1 1 d . . . . .
H2 H 0.298199 -0.044318 0.520126 0.048 Uiso 1 1 calc R U . . .
C3 C 0.26805(9) -0.1505(3) 0.44385(18) 0.0491(9) Uani 1 1 d . . . . .
H3 H 0.289033 -0.206095 0.437518 0.059 Uiso 1 1 calc R U . . .
C4 C 0.23266(9) -0.1655(3) 0.40394(17) 0.0439(8) Uani 1 1 d . . . . .
H4 H 0.228988 -0.230823 0.370158 0.053 Uiso 1 1 calc R U . . .
C5 C 0.20224(8) -0.0832(3) 0.41379(13) 0.0275(6) Uani 1 1 d . . . . .
C6 C 0.16362(8) -0.0832(3) 0.37217(13) 0.0280(6) Uani 1 1 d . . . . .
C7 C 0.15272(10) -0.1651(3) 0.31809(15) 0.0406(7) Uani 1 1 d . . . . .
H7 H 0.170241 -0.229799 0.306773 0.049 Uiso 1 1 calc R U . . .
C8 C 0.11627(11) -0.1516(3) 0.28101(16) 0.0514(9) Uani 1 1 d . . . . .
H8 H 0.108518 -0.205675 0.243356 0.062 Uiso 1 1 calc R U . . .
C9 C 0.09129(10) -0.0594(3) 0.29892(17) 0.0490(9) Uani 1 1 d . . . . .
H9 H 0.065836 -0.050418 0.274307 0.059 Uiso 1 1 calc R U . . .
C10 C 0.10327(9) 0.0205(3) 0.35290(14) 0.0372(7) Uani 1 1 d . . . . .
H10 H 0.085913 0.084893 0.364985 0.045 Uiso 1 1 calc R U . . .
C11 C 0.09363(8) 0.4976(3) 0.43433(15) 0.0336(7) Uani 1 1 d . . . . .
H11 H 0.107828 0.438603 0.411700 0.040 Uiso 1 1 calc R U . . .
C12 C 0.08880(9) 0.6309(3) 0.41480(18) 0.0447(8) Uani 1 1 d . . . . .
H12 H 0.099987 0.663522 0.379685 0.054 Uiso 1 1 calc R U . . .
C13 C 0.06764(10) 0.7148(3) 0.44695(18) 0.0462(8) Uani 1 1 d . . . . .
H13 H 0.064390 0.806615 0.434657 0.055 Uiso 1 1 calc R U . . .
C14 C 0.05106(9) 0.6651(3) 0.49736(16) 0.0384(7) Uani 1 1 d . . . . .
H14 H 0.035504 0.721290 0.518864 0.046 Uiso 1 1 calc R U . . .
C15 C 0.05750(7) 0.5322(3) 0.51593(13) 0.0263(6) Uani 1 1 d . . . . .
C16 C 0.04234(7) 0.4679(3) 0.56940(12) 0.0259(6) Uani 1 1 d . . . . .
C17 C 0.01791(8) 0.5309(3) 0.60543(14) 0.0371(7) Uani 1 1 d . . . . .
H17 H 0.010229 0.621603 0.596736 0.044 Uiso 1 1 calc R U . . .
C18 C 0.00496(8) 0.4598(4) 0.65400(14) 0.0442(9) Uani 1 1 d . . . . .
H18 H -0.011476 0.501649 0.679492 0.053 Uiso 1 1 calc R U . . .
C19 C 0.01595(8) 0.3284(4) 0.66525(14) 0.0423(8) Uani 1 1 d . . . . .
H19 H 0.007168 0.278165 0.698419 0.051 Uiso 1 1 calc R U . . .
C20 C 0.04014(8) 0.2698(3) 0.62741(13) 0.0343(7) Uani 1 1 d . . . . .
H20 H 0.047506 0.178370 0.634704 0.041 Uiso 1 1 calc R U . . .
C21 C 0.11292(7) -0.0158(3) 0.56434(12) 0.0230(5) Uani 1 1 d . . . . .
C22 C 0.10670(7) -0.1272(3) 0.61015(12) 0.0236(5) Uani 1 1 d . . . . .
C23 C 0.12950(8) -0.2412(3) 0.61467(15) 0.0359(7) Uani 1 1 d . . . . .
H23 H 0.149104 -0.248533 0.588993 0.043 Uiso 1 1 calc R U . . .
C24 C 0.12398(9) -0.3450(3) 0.65640(15) 0.0383(7) Uani 1 1 d . . . . .
H24 H 0.138984 -0.424933 0.658646 0.046 Uiso 1 1 calc R U . . .
C25 C 0.09627(8) -0.3292(3) 0.69435(12) 0.0264(6) Uani 1 1 d . . . . .
C26 C 0.07284(9) -0.2190(3) 0.69059(15) 0.0369(7) Uani 1 1 d . . . . .
H26 H 0.053505 -0.211733 0.716814 0.044 Uiso 1 1 calc R U . . .
C27 C 0.07811(9) -0.1183(3) 0.64742(14) 0.0362(7) Uani 1 1 d . . . . .
H27 H 0.061774 -0.041451 0.643302 0.043 Uiso 1 1 calc R U . . .
C28 C 0.17379(7) 0.2851(3) 0.59151(12) 0.0213(5) Uani 1 1 d . . . . .
C29 C 0.20396(7) 0.3293(2) 0.64847(12) 0.0206(5) Uani 1 1 d . . . . .
C30 C 0.24334(7) 0.3193(3) 0.64713(13) 0.0262(6) Uani 1 1 d . . . . .
H30 H 0.251491 0.281039 0.610169 0.031 Uiso 1 1 calc R U . . .
C31 C 0.27070(7) 0.3642(3) 0.69887(12) 0.0278(6) Uani 1 1 d . . . . .
H31 H 0.297560 0.359695 0.697613 0.033 Uiso 1 1 calc R U . . .
C32 C 0.25783(7) 0.4161(3) 0.75255(13) 0.0255(5) Uani 1 1 d . . . . .
C33 C 0.21921(7) 0.4258(3) 0.75604(13) 0.0261(6) Uani 1 1 d . . . . .
H33 H 0.211319 0.461647 0.793730 0.031 Uiso 1 1 calc R U . . .
C34 C 0.19221(7) 0.3824(3) 0.70366(12) 0.0232(5) Uani 1 1 d . . . . .
H34 H 0.165393 0.388711 0.705100 0.028 Uiso 1 1 calc R U . . .
H1W H 0.0317(19) 0.179(7) 0.4241(14) 0.03(2) Uiso 0.5 1 d D . P C 2
H2W H 0.023(5) 0.114(9) 0.478(5) 0.25(11) Uiso 0.5 1 d D . P D 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'
Mn Mn 0.3368 0.7283 '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'
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
O1 Mn1 O6 99.37(8) .
O1 Mn1 N2 90.92(8) .
O6 Mn1 N2 169.58(8) .
O1 Mn1 N1 168.27(8) .
O6 Mn1 N1 91.80(8) .
N2 Mn1 N1 78.05(8) .
O1 Mn1 O2 93.40(7) .
O6 Mn1 O2 89.57(7) .
N2 Mn1 O2 88.15(8) .
N1 Mn1 O2 90.26(7) .
O1 Mn1 O10 91.82(7) .
O6 Mn1 O10 84.38(7) .
N2 Mn1 O10 97.04(8) .
N1 Mn1 O10 85.66(7) .
O2 Mn1 O10 172.59(7) .
O1 Mn1 Mn2 27.29(5) .
O6 Mn1 Mn2 79.69(5) .
N2 Mn1 Mn2 109.44(6) .
N1 Mn1 Mn2 162.50(6) .
O2 Mn1 Mn2 74.55(4) .
O10 Mn1 Mn2 108.43(5) .
O1 Mn2 O3 99.69(8) .
O1 Mn2 N3 90.90(8) .
O3 Mn2 N3 169.41(8) .
O1 Mn2 N4 168.32(9) .
O3 Mn2 N4 91.63(8) .
N3 Mn2 N4 77.80(9) .
O1 Mn2 O7 93.70(7) .
O3 Mn2 O7 87.53(8) .
N3 Mn2 O7 91.80(8) .
N4 Mn2 O7 89.60(7) .
O1 Mn2 O19 95.3(5) .
O3 Mn2 O19 86.9(6) .
N3 Mn2 O19 92.1(6) .
N4 Mn2 O19 82.4(5) .
O7 Mn2 O19 170.1(5) .
O1 Mn2 O13 90.7(4) .
O3 Mn2 O13 89.6(5) .
N3 Mn2 O13 90.3(5) .
N4 Mn2 O13 86.5(4) .
O7 Mn2 O13 175.1(5) .
O1 Mn2 Mn1 27.30(5) .
O3 Mn2 Mn1 79.64(5) .
N3 Mn2 Mn1 110.37(6) .
N4 Mn2 Mn1 162.08(6) .
O7 Mn2 Mn1 74.52(5) .
O19 Mn2 Mn1 112.5(5) .
O13 Mn2 Mn1 108.9(4) .
Mn2 O1 Mn1 125.41(10) .
C21 O2 Mn1 126.76(17) .
C21 O3 Mn2 132.18(16) .
C28 O6 Mn1 131.56(16) .
C28 O7 Mn2 127.78(17) .
N7 O10 Mn1 122.55(15) .
N8 O13 Mn2 115.7(11) .
N9 O18 N9 153.9(11) 2
Mn2 O19 H1W 113(5) .
Mn2 O19 H2W 117(10) .
H1W O19 H2W 106(5) .
C1 N1 C5 119.2(2) .
C1 N1 Mn1 125.13(17) .
C5 N1 Mn1 115.55(17) .
C10 N2 C6 119.8(2) .
C10 N2 Mn1 123.5(2) .
C6 N2 Mn1 116.64(17) .
C11 N3 C15 120.1(2) .
C11 N3 Mn2 123.24(19) .
C15 N3 Mn2 116.56(18) .
C20 N4 C16 119.6(2) .
C20 N4 Mn2 124.29(19) .
C16 N4 Mn2 116.02(17) .
O4 N5 O5 124.0(2) .
O4 N5 C25 118.0(2) .
O5 N5 C25 118.0(2) .
O8 N6 O9 124.3(2) .
O8 N6 C32 118.6(2) .
O9 N6 C32 117.1(2) .
O11 N7 O12 121.7(3) .
O11 N7 O10 119.3(2) .
O12 N7 O10 119.0(3) .
O15 N8 O13 119.8(10) .
O15 N8 O14 117.0(6) .
O13 N8 O14 123.0(10) .
O18 N9 O16 113.9(8) .
O18 N9 O17 124.2(8) .
O16 N9 O17 121.2(7) .
N1 C1 C2 123.0(3) .
N1 C1 H1 118.5 .
C2 C1 H1 118.5 .
C3 C2 C1 117.3(3) .
C3 C2 H2 121.3 .
C1 C2 H2 121.3 .
C4 C3 C2 121.0(3) .
C4 C3 H3 119.5 .
C2 C3 H3 119.5 .
C3 C4 C5 118.8(3) .
C3 C4 H4 120.6 .
C5 C4 H4 120.6 .
N1 C5 C4 120.6(3) .
N1 C5 C6 115.0(2) .
C4 C5 C6 124.3(3) .
N2 C6 C7 120.7(3) .
N2 C6 C5 114.7(2) .
C7 C6 C5 124.6(3) .
C8 C7 C6 119.3(3) .
C8 C7 H7 120.4 .
C6 C7 H7 120.4 .
C9 C8 C7 119.3(3) .
C9 C8 H8 120.3 .
C7 C8 H8 120.3 .
C8 C9 C10 119.6(3) .
C8 C9 H9 120.2 .
C10 C9 H9 120.2 .
N2 C10 C9 121.2(3) .
N2 C10 H10 119.4 .
C9 C10 H10 119.4 .
N3 C11 C12 121.2(3) .
N3 C11 H11 119.4 .
C12 C11 H11 119.4 .
C13 C12 C11 119.0(3) .
C13 C12 H12 120.5 .
C11 C12 H12 120.5 .
C12 C13 C14 119.7(3) .
C12 C13 H13 120.1 .
C14 C13 H13 120.1 .
C13 C14 C15 118.9(3) .
C13 C14 H14 120.5 .
C15 C14 H14 120.5 .
N3 C15 C14 120.9(3) .
N3 C15 C16 114.7(2) .
C14 C15 C16 124.4(2) .
N4 C16 C17 121.0(3) .
N4 C16 C15 114.8(2) .
C17 C16 C15 124.1(3) .
C18 C17 C16 119.1(3) .
C18 C17 H17 120.4 .
C16 C17 H17 120.4 .
C19 C18 C17 119.6(3) .
C19 C18 H18 120.2 .
C17 C18 H18 120.2 .
C18 C19 C20 119.0(3) .
C18 C19 H19 120.5 .
C20 C19 H19 120.5 .
N4 C20 C19 121.6(3) .
N4 C20 H20 119.2 .
C19 C20 H20 119.2 .
O2 C21 O3 126.2(2) .
O2 C21 C22 119.1(2) .
O3 C21 C22 114.7(2) .
C23 C22 C27 119.1(2) .
C23 C22 C21 119.8(2) .
C27 C22 C21 121.0(2) .
C22 C23 C24 120.5(2) .
C22 C23 H23 119.7 .
C24 C23 H23 119.7 .
C25 C24 C23 118.2(3) .
C25 C24 H24 120.9 .
C23 C24 H24 120.9 .
C26 C25 C24 122.9(3) .
C26 C25 N5 118.2(2) .
C24 C25 N5 118.8(2) .
C25 C26 C27 117.9(3) .
C25 C26 H26 121.0 .
C27 C26 H26 121.0 .
C22 C27 C26 121.2(3) .
C22 C27 H27 119.4 .
C26 C27 H27 119.4 .
O7 C28 O6 126.2(2) .
O7 C28 C29 118.3(2) .
O6 C28 C29 115.5(2) .
C30 C29 C34 119.3(2) .
C30 C29 C28 121.4(2) .
C34 C29 C28 119.3(2) .
C31 C30 C29 120.8(2) .
C31 C30 H30 119.6 .
C29 C30 H30 119.6 .
C30 C31 C32 118.0(2) .
C30 C31 H31 121.0 .
C32 C31 H31 121.0 .
C33 C32 C31 122.8(2) .
C33 C32 N6 118.6(2) .
C31 C32 N6 118.6(2) .
C32 C33 C34 118.5(2) .
C32 C33 H33 120.7 .
C34 C33 H33 120.7 .
C33 C34 C29 120.5(2) .
C33 C34 H34 119.8 .
C29 C34 H34 119.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.7845(16) .
Mn1 O6 1.9624(17) .
Mn1 N2 2.064(2) .
Mn1 N1 2.079(2) .
Mn1 O2 2.2040(17) .
Mn1 O10 2.2257(18) .
Mn1 Mn2 3.1711(5) .
Mn2 O1 1.7840(16) .
Mn2 O3 1.9420(19) .
Mn2 N3 2.063(2) .
Mn2 N4 2.078(2) .
Mn2 O7 2.1949(18) .
Mn2 O19 2.20(2) .
Mn2 O13 2.34(2) .
O2 C21 1.248(3) .
O3 C21 1.276(3) .
O4 N5 1.211(3) .
O5 N5 1.221(3) .
O6 C28 1.271(3) .
O7 C28 1.245(3) .
O8 N6 1.222(3) .
O9 N6 1.226(3) .
O10 N7 1.289(3) .
O11 N7 1.227(3) .
O12 N7 1.240(3) .
O13 N8 1.19(2) .
O14 N8 1.227(7) .
O15 N8 1.175(7) .
O16 N9 1.196(8) .
O17 N9 1.267(8) .
O18 N9 1.139(7) 2
O18 N9 1.139(7) .
O19 H1W 0.87(2) .
O19 H2W 0.86(2) .
N1 C1 1.330(3) .
N1 C5 1.359(3) .
N2 C10 1.338(3) .
N2 C6 1.350(3) .
N3 C11 1.336(3) .
N3 C15 1.351(3) .
N4 C20 1.336(3) .
N4 C16 1.350(3) .
N5 C25 1.484(3) .
N6 C32 1.475(3) .
C1 C2 1.388(4) .
C1 H1 0.9500 .
C2 C3 1.374(4) .
C2 H2 0.9500 .
C3 C4 1.371(5) .
C3 H3 0.9500 .
C4 C5 1.391(4) .
C4 H4 0.9500 .
C5 C6 1.470(4) .
C6 C7 1.387(4) .
C7 C8 1.375(5) .
C7 H7 0.9500 .
C8 C9 1.368(5) .
C8 H8 0.9500 .
C9 C10 1.379(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.388(4) .
C11 H11 0.9500 .
C12 C13 1.372(5) .
C12 H12 0.9500 .
C13 C14 1.384(5) .
C13 H13 0.9500 .
C14 C15 1.384(4) .
C14 H14 0.9500 .
C15 C16 1.468(4) .
C16 C17 1.390(4) .
C17 C18 1.379(5) .
C17 H17 0.9500 .
C18 C19 1.371(5) .
C18 H18 0.9500 .
C19 C20 1.390(4) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.505(3) .
C22 C23 1.381(4) .
C22 C27 1.382(3) .
C23 C24 1.387(4) .
C23 H23 0.9500 .
C24 C25 1.372(4) .
C24 H24 0.9500 .
C25 C26 1.364(4) .
C26 C27 1.382(4) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.505(3) .
C29 C30 1.392(3) .
C29 C34 1.397(3) .
C30 C31 1.381(4) .
C30 H30 0.9500 .
C31 C32 1.382(4) .
C31 H31 0.9500 .
C32 C33 1.375(4) .
C33 C34 1.378(4) .
C33 H33 0.9500 .
C34 H34 0.9500 .
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
_geom_hbond_site_symmetry_A
O19 H1W O17 0.87(2) 2.06(3) 2.919(18) 170(7) .
O19 H2W O14 0.86(2) 1.96(4) 2.81(3) 171(9) 5_556
