#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004570.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_7004570
loop_
_publ_author_name
'Li, Wei'
'Jia, Hong-Peng'
'Ju, Zhan-Feng'
'Zhang, Jie'
_publ_section_title
;
 A series of manganese--carboxylate coordination polymers exhibiting
 diverse magnetic properties
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              5350
_journal_page_last               5357
_journal_paper_doi               10.1039/b808691e
_journal_year                    2008
_chemical_formula_moiety         'C38 H26 Mn2 N8 O18'
_chemical_formula_sum            'C38 H26 Mn2 N8 O18'
_chemical_formula_weight         992.55
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.048(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.7150(19)
_cell_length_b                   12.9166(7)
_cell_length_c                   25.9898(19)
_cell_measurement_reflns_used    8195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0706
_cell_volume                     8189.8(10)
_computing_cell_refinement       'CrystalClear(Rigaku Corp.,2000)'
_computing_data_collection       'CrystalClear(Rigaku Corp.,2000)'
_computing_data_reduction        'CrystalClear(Rigaku Corp.,2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            31179
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(R.H. Blessing, 1995&1997)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.1200
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0623
_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)+(0.1230P)²+16.5303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                8195
_reflns_number_total             9378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808691e.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8189.8(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7004570
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 0.0000 0.91208(5) 0.2500 0.03150(17) Uani 1 2 d S . .
Mn2 Mn 0.060798(18) 0.84875(3) 0.396756(18) 0.03121(14) Uani 1 1 d . . .
Mn3 Mn 0.0000 1.0000 0.5000 0.03238(17) Uani 1 2 d S . .
C1 C 0.08956(13) 1.1744(3) 0.36240(13) 0.0376(7) Uani 1 1 d . . .
C2 C 0.12600(14) 1.2087(3) 0.41496(14) 0.0445(8) Uani 1 1 d . . .
H2 H 0.1388 1.1619 0.4459 0.053 Uiso 1 1 calc R . .
C3 C 0.14380(14) 1.3104(3) 0.42273(15) 0.0460(8) Uani 1 1 d . . .
C4 C 0.12895(13) 1.3835(3) 0.37905(17) 0.0460(8) Uani 1 1 d . . .
C5 C 0.08971(15) 1.3469(3) 0.32733(17) 0.0498(9) Uani 1 1 d . . .
C6 C 0.07117(14) 1.2459(3) 0.31905(15) 0.0458(8) Uani 1 1 d . . .
H6 H 0.0453 1.2251 0.2829 0.055 Uiso 1 1 calc R . .
C7 C 0.32183(13) 1.5359(3) 0.46273(14) 0.0386(7) Uani 1 1 d . . .
C8 C 0.28400(16) 1.6104(3) 0.4624(2) 0.0622(11) Uani 1 1 d . . .
H8 H 0.2969 1.6758 0.4793 0.075 Uiso 1 1 calc R . .
C9 C 0.22791(18) 1.5920(3) 0.4380(2) 0.0693(13) Uani 1 1 d . . .
H9 H 0.2027 1.6437 0.4383 0.083 Uiso 1 1 calc R . .
C10 C 0.20941(14) 1.4960(3) 0.41306(18) 0.0491(9) Uani 1 1 d . . .
C11 C 0.24595(15) 1.4230(3) 0.41203(16) 0.0466(8) Uani 1 1 d . . .
H11 H 0.2330 1.3582 0.3943 0.056 Uiso 1 1 calc R . .
C12 C 0.30184(14) 1.4428(3) 0.43672(15) 0.0420(7) Uani 1 1 d . . .
H12 H 0.3267 1.3913 0.4356 0.050 Uiso 1 1 calc R . .
C13 C 0.07137(13) 1.0638(3) 0.35201(13) 0.0380(7) Uani 1 1 d . . .
C14 C 0.38185(12) 1.5596(2) 0.48752(12) 0.0333(6) Uani 1 1 d . . .
C15 C -0.34888(16) 1.2658(4) 0.29940(17) 0.0569(10) Uani 1 1 d . . .
C16 C -0.29273(18) 1.2729(4) 0.3317(2) 0.0669(12) Uani 1 1 d . . .
H16 H -0.2795 1.2954 0.3698 0.080 Uiso 1 1 calc R . .
C17 C -0.25638(17) 1.2474(5) 0.3085(2) 0.0728(14) Uani 1 1 d . . .
C18 C -0.27216(18) 1.2074(5) 0.25439(18) 0.0766(17) Uani 1 1 d . . .
C19 C -0.3299(2) 1.2097(6) 0.22186(19) 0.088(2) Uani 1 1 d . . .
C20 C -0.36655(17) 1.2375(5) 0.24385(19) 0.0725(15) Uani 1 1 d . . .
H20 H -0.4047 1.2372 0.2204 0.087 Uiso 1 1 calc R . .
C21 C -0.09321(13) 0.9964(3) 0.32655(13) 0.0406(7) Uani 1 1 d . . .
C22 C -0.09757(19) 1.0595(5) 0.2822(2) 0.0747(16) Uani 1 1 d . . .
H22 H -0.0677 1.0640 0.2713 0.090 Uiso 1 1 calc R . .
C23 C -0.1444(2) 1.1164(6) 0.2532(2) 0.094(2) Uani 1 1 d . . .
H23 H -0.1462 1.1599 0.2230 0.113 Uiso 1 1 calc R . .
C24 C -0.18818(18) 1.1107(5) 0.26759(17) 0.0760(16) Uani 1 1 d . . .
C25 C -0.18445(16) 1.0488(5) 0.31255(19) 0.0705(14) Uani 1 1 d . . .
H25 H -0.2147 1.0436 0.3227 0.085 Uiso 1 1 calc R . .
C26 C -0.13660(15) 0.9946(4) 0.34280(17) 0.0556(10) Uani 1 1 d . . .
H26 H -0.1335 0.9558 0.3750 0.067 Uiso 1 1 calc R . .
C27 C -0.38893(16) 1.2925(3) 0.32426(19) 0.0539(10) Uani 1 1 d . . .
C28 C -0.04166(12) 0.9370(2) 0.35785(12) 0.0330(6) Uani 1 1 d . . .
C29 C -0.03212(16) 1.2099(3) 0.42686(15) 0.0479(8) Uani 1 1 d . . .
H29 H -0.0634 1.1717 0.4032 0.057 Uiso 1 1 calc R . .
C30 C -0.02591(17) 1.3103(3) 0.41116(15) 0.0491(8) Uani 1 1 d . . .
H30 H -0.0516 1.3383 0.3767 0.059 Uiso 1 1 calc R . .
C31 C 0.01871(14) 1.3698(2) 0.44677(14) 0.0385(7) Uani 1 1 d . . .
C32 C 0.05477(15) 1.3224(3) 0.49584(15) 0.0430(7) Uani 1 1 d . . .
H32 H 0.0856 1.3595 0.5214 0.052 Uiso 1 1 calc R . .
C33 C 0.04597(15) 1.2220(3) 0.50740(15) 0.0442(8) Uani 1 1 d . . .
H33 H 0.0712 1.1915 0.5413 0.053 Uiso 1 1 calc R . .
C34 C 0.02693(14) 1.4783(2) 0.43397(14) 0.0380(7) Uani 1 1 d . . .
C35 C 0.00702(18) 1.5162(3) 0.37959(16) 0.0520(9) Uani 1 1 d . . .
H35 H -0.0128 1.4719 0.3488 0.062 Uiso 1 1 calc R . .
C36 C 0.01592(18) 1.6188(3) 0.36991(15) 0.0502(9) Uani 1 1 d . . .
H36 H 0.0019 1.6431 0.3321 0.060 Uiso 1 1 calc R . .
C37 C 0.06271(18) 1.6480(3) 0.46391(15) 0.0478(8) Uani 1 1 d . . .
H37 H 0.0825 1.6938 0.4939 0.057 Uiso 1 1 calc R . .
C38 C 0.05540(17) 1.5467(3) 0.47667(15) 0.0463(8) Uani 1 1 d . . .
H38 H 0.0700 1.5243 0.5148 0.056 Uiso 1 1 calc R . .
H1A H 0.1298 1.5347 0.3717 0.056 Uiso 1 1 d R . .
H4A H -0.2448 1.1725 0.1975 0.056 Uiso 1 1 d R . .
N1 N 0.15184(13) 1.4797(2) 0.38518(18) 0.0611(10) Uani 1 1 d . . .
N2 N 0.06991(19) 1.4121(3) 0.27682(19) 0.0816(14) Uani 1 1 d . . .
N3 N 0.17666(16) 1.3421(3) 0.48058(15) 0.0613(9) Uani 1 1 d . . .
N4 N -0.23680(17) 1.1648(5) 0.23449(16) 0.0947(19) Uani 1 1 d . . .
N5 N -0.19828(18) 1.2757(5) 0.3419(3) 0.0952(16) Uani 1 1 d . . .
N6 N -0.3533(2) 1.1775(9) 0.1625(2) 0.161(4) Uani 1 1 d . . .
N7 N 0.00340(12) 1.1648(2) 0.47315(12) 0.0402(6) Uani 1 1 d . . .
N8 N 0.04307(12) 1.6845(2) 0.41103(12) 0.0406(6) Uani 1 1 d . . .
O1 O 0.04316(12) 1.0399(2) 0.30182(10) 0.0538(7) Uani 1 1 d . . .
O2 O 0.08552(12) 1.00592(19) 0.39354(11) 0.0533(7) Uani 1 1 d . . .
O3 O 0.2036(3) 1.2759(3) 0.51270(18) 0.137(2) Uani 1 1 d . . .
O4 O 0.17499(17) 1.4308(3) 0.49509(17) 0.0874(11) Uani 1 1 d . . .
O5 O 0.0507(3) 1.3682(4) 0.23061(18) 0.125(2) Uani 1 1 d . . .
O6 O 0.07236(19) 1.5071(3) 0.2820(2) 0.1032(16) Uani 1 1 d . . .
O7 O 0.41290(9) 1.49945(19) 0.47721(10) 0.0420(5) Uani 1 1 d . . .
O8 O 0.39689(10) 1.64029(17) 0.51667(9) 0.0404(5) Uani 1 1 d . . .
O9 O -0.37158(14) 1.3013(3) 0.37633(14) 0.0713(9) Uani 1 1 d . . .
O10 O -0.43878(11) 1.3011(2) 0.29141(14) 0.0610(8) Uani 1 1 d . . .
O11 O -0.18077(19) 1.2669(6) 0.3925(2) 0.132(2) Uani 1 1 d . . .
O12 O -0.17192(19) 1.3073(5) 0.3164(3) 0.129(2) Uani 1 1 d . . .
O13 O -0.3985(3) 1.1673(10) 0.1384(3) 0.217(5) Uani 1 1 d . . .
O14 O -0.3257(3) 1.1920(11) 0.1357(2) 0.255(6) Uani 1 1 d . . .
O15 O -0.02090(9) 0.93336(19) 0.41037(9) 0.0411(5) Uani 1 1 d . . .
O16 O -0.01956(9) 0.89028(18) 0.32966(9) 0.0372(5) Uani 1 1 d . . .
O1W O -0.2283(4) 1.1347(14) 0.1274(4) 0.294(8) Uani 1 1 d . . .
O2W O -0.2895(5) 1.4796(11) 0.4158(6) 0.259(5) 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'
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
O10 Mn1 O10 94.45(19) 3_545 4_445 ?
O10 Mn1 O1 95.50(13) 3_545 . ?
O10 Mn1 O1 161.69(11) 4_445 . ?
O10 Mn1 O1 161.69(11) 3_545 2 ?
O10 Mn1 O1 95.50(13) 4_445 2 ?
O1 Mn1 O1 79.38(16) . 2 ?
O10 Mn1 O16 87.92(10) 3_545 2 ?
O10 Mn1 O16 82.74(10) 4_445 2 ?
O1 Mn1 O16 112.94(9) . 2 ?
O1 Mn1 O16 78.16(9) 2 2 ?
O10 Mn1 O16 82.74(10) 3_545 . ?
O10 Mn1 O16 87.92(10) 4_445 . ?
O1 Mn1 O16 78.16(9) . . ?
O1 Mn1 O16 112.94(9) 2 . ?
O16 Mn1 O16 166.23(12) 2 . ?
O8 Mn2 O2 86.41(9) 7_576 . ?
O8 Mn2 O9 98.34(12) 7_576 3_545 ?
O2 Mn2 O9 87.57(14) . 3_545 ?
O8 Mn2 O16 139.93(9) 7_576 . ?
O2 Mn2 O16 87.43(10) . . ?
O9 Mn2 O16 120.90(11) 3_545 . ?
O8 Mn2 N8 86.75(9) 7_576 1_545 ?
O2 Mn2 N8 172.89(10) . 1_545 ?
O9 Mn2 N8 91.50(13) 3_545 1_545 ?
O16 Mn2 N8 99.08(10) . 1_545 ?
O7 Mn3 O7 180.00(13) 3_445 7_576 ?
O7 Mn3 N7 95.35(10) 3_445 . ?
O7 Mn3 N7 84.65(10) 7_576 . ?
O7 Mn3 N7 84.65(10) 3_445 5_576 ?
O7 Mn3 N7 95.35(10) 7_576 5_576 ?
N7 Mn3 N7 180.00(15) . 5_576 ?
O7 Mn3 O15 86.10(9) 3_445 . ?
O7 Mn3 O15 93.90(9) 7_576 . ?
N7 Mn3 O15 93.60(10) . . ?
N7 Mn3 O15 86.40(10) 5_576 . ?
O7 Mn3 O15 93.90(9) 3_445 5_576 ?
O7 Mn3 O15 86.10(9) 7_576 5_576 ?
N7 Mn3 O15 86.40(10) . 5_576 ?
N7 Mn3 O15 93.60(10) 5_576 5_576 ?
O15 Mn3 O15 180.0 . 5_576 ?
C6 C1 C2 117.6(3) . . ?
C6 C1 C13 120.5(3) . . ?
C2 C1 C13 121.8(3) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 123.6(3) . . ?
C2 C3 N3 116.4(3) . . ?
C4 C3 N3 119.8(3) . . ?
N1 C4 C3 123.5(3) . . ?
N1 C4 C5 122.7(4) . . ?
C3 C4 C5 113.7(3) . . ?
C6 C5 C4 123.1(3) . . ?
C6 C5 N2 115.3(4) . . ?
C4 C5 N2 121.3(3) . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C12 C7 C8 117.7(3) . . ?
C12 C7 C14 121.6(3) . . ?
C8 C7 C14 120.6(3) . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 118.5(4) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 N1 121.4(3) . . ?
C9 C10 N1 118.2(4) . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 121.2(3) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
O2 C13 O1 126.9(3) . . ?
O2 C13 C1 117.2(3) . . ?
O1 C13 C1 115.9(3) . . ?
O7 C14 O8 124.9(3) . . ?
O7 C14 C7 118.2(3) . . ?
O8 C14 C7 117.0(3) . . ?
C20 C15 C16 118.4(4) . . ?
C20 C15 C27 121.0(4) . . ?
C16 C15 C27 120.5(4) . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 123.7(4) . . ?
C16 C17 N5 116.2(5) . . ?
C18 C17 N5 119.8(4) . . ?
N4 C18 C17 124.1(4) . . ?
N4 C18 C19 122.2(5) . . ?
C17 C18 C19 113.6(4) . . ?
C20 C19 C18 122.9(5) . . ?
C20 C19 N6 116.3(4) . . ?
C18 C19 N6 120.7(4) . . ?
C19 C20 C15 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C22 C21 C26 118.0(3) . . ?
C22 C21 C28 120.3(3) . . ?
C26 C21 C28 121.7(3) . . ?
C21 C22 C23 121.3(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.0(4) . . ?
C23 C24 N4 118.9(4) . . ?
C25 C24 N4 122.0(4) . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.7(4) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
O9 C27 O10 123.4(3) . . ?
O9 C27 C15 118.4(4) . . ?
O10 C27 C15 118.1(4) . . ?
O15 C28 O16 120.7(3) . . ?
O15 C28 C21 121.0(3) . . ?
O16 C28 C21 118.3(3) . . ?
N7 C29 C30 123.4(3) . . ?
N7 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C31 119.3(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 116.7(3) . . ?
C32 C31 C34 120.9(3) . . ?
C30 C31 C34 122.4(3) . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
N7 C33 C32 123.3(3) . . ?
N7 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C38 C34 C35 116.9(3) . . ?
C38 C34 C31 120.7(3) . . ?
C35 C34 C31 122.4(3) . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
N8 C36 C35 122.9(3) . . ?
N8 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
N8 C37 C38 122.9(3) . . ?
N8 C37 H37 118.5 . . ?
C38 C37 H37 118.5 . . ?
C34 C38 C37 119.9(3) . . ?
C34 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C4 N1 C10 122.2(3) . . ?
C4 N1 H1A 118.9 . . ?
C10 N1 H1A 118.8 . . ?
O6 N2 O5 123.1(4) . . ?
O6 N2 C5 119.3(5) . . ?
O5 N2 C5 117.5(4) . . ?
O3 N3 O4 122.8(4) . . ?
O3 N3 C3 116.9(4) . . ?
O4 N3 C3 120.3(4) . . ?
C18 N4 C24 125.1(3) . . ?
C18 N4 H4A 117.4 . . ?
C24 N4 H4A 117.6 . . ?
O11 N5 O12 124.8(6) . . ?
O11 N5 C17 117.5(5) . . ?
O12 N5 C17 117.6(5) . . ?
O13 N6 O14 117.7(6) . . ?
O13 N6 C19 121.4(5) . . ?
O14 N6 C19 117.4(8) . . ?
C29 N7 C33 117.3(3) . . ?
C29 N7 Mn3 126.3(2) . . ?
C33 N7 Mn3 116.4(2) . . ?
C36 N8 C37 117.3(3) . . ?
C36 N8 Mn2 123.8(2) . 1_565 ?
C37 N8 Mn2 118.8(2) . 1_565 ?
C13 O1 Mn1 141.8(2) . . ?
C13 O2 Mn2 128.0(2) . . ?
C14 O7 Mn3 132.8(2) . 3 ?
C14 O8 Mn2 127.7(2) . 7_576 ?
C27 O9 Mn2 108.3(3) . 3_455 ?
C27 O10 Mn1 142.3(3) . 3_455 ?
C28 O15 Mn3 154.1(2) . . ?
C28 O16 Mn2 101.03(18) . . ?
C28 O16 Mn1 140.9(2) . . ?
Mn2 O16 Mn1 103.36(8) . . ?
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 O10 2.110(3) 3_545 ?
Mn1 O10 2.110(3) 4_445 ?
Mn1 O1 2.146(2) . ?
Mn1 O1 2.146(2) 2 ?
Mn1 O16 2.350(2) 2 ?
Mn1 O16 2.350(2) . ?
Mn2 O8 2.071(2) 7_576 ?
Mn2 O2 2.147(2) . ?
Mn2 O9 2.169(3) 3_545 ?
Mn2 O16 2.210(2) . ?
Mn2 N8 2.238(3) 1_545 ?
Mn3 O7 2.154(2) 3_445 ?
Mn3 O7 2.154(2) 7_576 ?
Mn3 N7 2.253(3) . ?
Mn3 N7 2.253(3) 5_576 ?
Mn3 O15 2.328(2) . ?
Mn3 O15 2.328(2) 5_576 ?
C1 C6 1.382(5) . ?
C1 C2 1.388(5) . ?
C1 C13 1.498(4) . ?
C2 C3 1.384(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(5) . ?
C3 N3 1.457(5) . ?
C4 N1 1.366(5) . ?
C4 C5 1.407(5) . ?
C5 C6 1.382(5) . ?
C5 N2 1.465(5) . ?
C6 H6 0.9500 . ?
C7 C12 1.375(5) . ?
C7 C8 1.393(6) . ?
C7 C14 1.496(4) . ?
C8 C9 1.389(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.366(5) . ?
C10 N1 1.424(5) . ?
C11 C12 1.388(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 O2 1.239(4) . ?
C13 O1 1.250(4) . ?
C14 O7 1.243(4) . ?
C14 O8 1.255(4) . ?
C15 C20 1.373(6) . ?
C15 C16 1.392(6) . ?
C15 C27 1.498(5) . ?
C16 C17 1.376(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(7) . ?
C17 N5 1.483(7) . ?
C18 N4 1.364(5) . ?
C18 C19 1.426(6) . ?
C19 C20 1.367(6) . ?
C19 N6 1.469(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(5) . ?
C21 C26 1.386(5) . ?
C21 C28 1.495(4) . ?
C22 C23 1.380(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(6) . ?
C24 N4 1.416(5) . ?
C25 C26 1.387(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O9 1.244(5) . ?
C27 O10 1.260(5) . ?
C28 O15 1.248(4) . ?
C28 O16 1.266(4) . ?
C29 N7 1.326(5) . ?
C29 C30 1.389(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.404(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(5) . ?
C31 C34 1.477(4) . ?
C32 C33 1.373(5) . ?
C32 H32 0.9500 . ?
C33 N7 1.345(4) . ?
C33 H33 0.9500 . ?
C34 C38 1.380(5) . ?
C34 C35 1.381(5) . ?
C35 C36 1.388(5) . ?
C35 H35 0.9500 . ?
C36 N8 1.325(4) . ?
C36 H36 0.9500 . ?
C37 N8 1.341(4) . ?
C37 C38 1.383(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
N1 H1A 0.8968 . ?
N2 O6 1.233(6) . ?
N2 O5 1.235(6) . ?
N3 O3 1.207(6) . ?
N3 O4 1.212(5) . ?
N4 H4A 0.9019 . ?
N5 O11 1.207(7) . ?
N5 O12 1.218(7) . ?
N6 O13 1.119(8) . ?
N6 O14 1.216(9) . ?
N8 Mn2 2.238(3) 1_565 ?
O7 Mn3 2.154(2) 3 ?
O8 Mn2 2.071(2) 7_576 ?
O9 Mn2 2.169(3) 3_455 ?
O10 Mn1 2.110(3) 3_455 ?
