#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:17:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179569 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/35/4503583.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_4503583
loop_
_publ_author_name
'Qi, Yan'
'Che, Yun-Xia'
'Zheng, Ji-Min'
_publ_section_title
;
 Self-Penetrating and Interpenetrating 3D Metal−Organic Frameworks
 Constructed from the Rigid 1,4-Bis(1-imidazolyl)-benzene Ligand and
 Aromatic Carboxylate
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3602
_journal_paper_doi               10.1021/cg800087q
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C80 H58 Mn4 N16 O17'
_chemical_formula_weight         1735.17
_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                116.36(3)
_cell_angle_beta                 101.66(3)
_cell_angle_gamma                91.11(3)
_cell_formula_units_Z            1
_cell_length_a                   10.144(2)
_cell_length_b                   13.937(3)
_cell_length_c                   15.240(3)
_cell_measurement_reflns_used    7699
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.05
_cell_volume                     1876.0(9)
_computing_cell_refinement       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_collection       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure(Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1257
_diffrn_reflns_av_sigmaI/netI    0.2357
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18601
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.9438
_exptl_absorpt_correction_T_min  0.9118
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0000(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.2010
_refine_ls_R_factor_gt           0.0942
_refine_ls_shift/su_max          1.382
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1066P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2507
_reflns_number_gt                3745
_reflns_number_total             8506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800087q_si_005.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1876.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503583
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
C13 C 0.4381(7) 1.4704(6) 0.3551(7) 0.056(2) Uani 1 1 d .
H13 H 0.5095 1.5024 0.3435 0.067 Uiso 1 1 calc R
C17 C 0.1973(6) 0.1488(5) 0.0943(5) 0.0376(16) Uani 1 1 d .
H17 H 0.1084 0.1526 0.1016 0.045 Uiso 1 1 calc R
C20 C 0.2481(7) 1.4405(5) 0.3880(6) 0.049(2) Uani 1 1 d .
H20 H 0.1639 1.4502 0.4037 0.058 Uiso 1 1 calc R
C21 C 0.2907(6) 1.6196(5) 0.3932(5) 0.0368(16) Uani 1 1 d .
C27 C 0.2339(6) 0.3280(5) 0.0989(5) 0.0366(16) Uani 1 1 d .
C30 C 0.1313(6) 0.5625(5) -0.3335(5) 0.0388(16) Uani 1 1 d .
H30 H 0.0775 0.5557 -0.3936 0.047 Uiso 1 1 calc R
C37 C 0.2289(7) 0.7696(5) -0.0585(5) 0.0426(18) Uani 1 1 d .
C40 C 0.9908(6) 1.0668(5) 0.2206(5) 0.0332(14) Uani 1 1 d .
C44 C 0.1995(7) 0.3777(5) -0.4304(5) 0.0425(18) Uani 1 1 d .
C46 C 0.8497(5) 1.0661(5) 0.2390(5) 0.0304(14) Uani 1 1 d .
C47 C 0.4476(6) 1.0676(5) 0.2896(5) 0.0334(15) Uani 1 1 d .
C49 C 0.6864(6) 1.1547(5) 0.3348(5) 0.0338(15) Uani 1 1 d .
H49 H 0.6647 1.2146 0.3870 0.041 Uiso 1 1 calc R
C51 C 0.4285(7) 1.3717(6) 0.3510(6) 0.054(2) Uani 1 1 d .
H51 H 0.4933 1.3242 0.3365 0.065 Uiso 1 1 calc R
C52 C 0.2220(6) 0.6678(5) -0.1552(5) 0.0365(15) Uani 1 1 d .
C56 C 0.2047(6) 0.4799(5) -0.3326(5) 0.0364(16) Uani 1 1 d .
C57 C 0.2332(7) 1.8232(5) 0.4271(5) 0.0397(16) Uani 1 1 d .
C59 C 0.2941(6) 0.5854(5) -0.1556(5) 0.0434(17) Uani 1 1 d .
H59 H 0.3500 0.5932 -0.0957 0.052 Uiso 1 1 calc R
C62 C 0.1679(7) 1.6516(5) 0.4140(6) 0.0464(18) Uani 1 1 d .
H62 H 0.1042 1.6042 0.4159 0.056 Uiso 1 1 calc R
C65 C 0.8155(6) 1.1538(5) 0.3181(5) 0.0327(14) Uani 1 1 d .
H65 H 0.8808 1.2127 0.3604 0.039 Uiso 1 1 calc R
C68 C 0.5889(6) 1.0658(5) 0.2735(5) 0.0304(14) Uani 1 1 d .
C70 C 0.7538(6) 0.9783(5) 0.1793(5) 0.0403(16) Uani 1 1 d .
H70 H 0.7754 0.9185 0.1270 0.048 Uiso 1 1 calc R
C75 C 0.3895(6) 0.0945(5) 0.0796(5) 0.0410(17) Uani 1 1 d .
H75 H 0.4597 0.0518 0.0745 0.049 Uiso 1 1 calc R
C76 C 0.1950(7) 0.7062(6) 0.1274(6) 0.0490(19) Uani 1 1 d .
H76 H 0.2804 0.6996 0.1135 0.059 Uiso 1 1 calc R
C78 C 0.1405(7) 1.7539(5) 0.4318(6) 0.0490(19) Uani 1 1 d .
H78 H 0.0586 1.7763 0.4472 0.059 Uiso 1 1 calc R
C80 C 0.2853(7) 0.4909(5) -0.2432(5) 0.0438(17) Uani 1 1 d .
H80 H 0.3334 0.4352 -0.2420 0.053 Uiso 1 1 calc R
C81 C 0.6243(6) 0.9786(5) 0.1967(5) 0.0383(16) Uani 1 1 d .
H81 H 0.5602 0.9185 0.1556 0.046 Uiso 1 1 calc R
C83 C 0.0052(8) 0.6707(6) 0.1566(7) 0.066(3) Uani 1 1 d .
H83 H -0.0659 0.6367 0.1667 0.080 Uiso 1 1 calc R
C87 C 0.3970(6) 0.1917(5) 0.0798(5) 0.0404(16) Uani 1 1 d .
H87 H 0.4715 0.2273 0.0748 0.048 Uiso 1 1 calc R
C88 C 0.1590(7) 0.5274(5) 0.1214(6) 0.0448(18) Uani 1 1 d .
C93 C 0.3843(7) 1.6887(5) 0.3880(6) 0.0490(19) Uani 1 1 d .
H93 H 0.4665 1.6668 0.3730 0.059 Uiso 1 1 calc R
C94 C 0.3095(9) 0.3925(7) 0.0788(10) 0.102(4) Uani 1 1 d .
H94 H 0.3871 0.3695 0.0559 0.122 Uiso 1 1 calc R
C96 C 0.1389(7) 0.6551(5) -0.2443(5) 0.0419(17) Uani 1 1 d .
H96 H 0.0872 0.7094 -0.2444 0.050 Uiso 1 1 calc R
C97 C 0.2229(8) 1.9857(5) 0.4010(5) 0.050(2) Uani 1 1 d .
H97 H 0.2422 1.9539 0.3377 0.060 Uiso 1 1 calc R
C100 C 0.0827(8) 0.4627(6) 0.1422(7) 0.061(2) Uani 1 1 d .
H100 H 0.0047 0.4851 0.1647 0.074 Uiso 1 1 calc R
C101 C 0.1844(9) 2.1013(6) 0.5384(6) 0.067(2) Uani 1 1 d .
H101 H 0.1713 2.1666 0.5892 0.080 Uiso 1 1 calc R
C103 C 0.3542(8) 1.7916(6) 0.4054(6) 0.060(2) Uani 1 1 d .
H103 H 0.4166 1.8391 0.4022 0.072 Uiso 1 1 calc R
C104 C 0.0113(7) 0.7687(6) 0.1595(6) 0.058(2) Uani 1 1 d .
H104 H -0.0559 0.8142 0.1723 0.069 Uiso 1 1 calc R
C109 C 0.1209(8) 0.3624(6) 0.1298(7) 0.061(2) Uani 1 1 d .
H109 H 0.0667 0.3185 0.1433 0.073 Uiso 1 1 calc R
C110 C 0.2739(9) 0.4938(7) 0.0916(10) 0.104(4) Uani 1 1 d .
H110 H 0.3296 0.5382 0.0796 0.125 Uiso 1 1 calc R
C112 C 0.1843(9) 2.0090(6) 0.5443(7) 0.073(3) Uani 1 1 d .
H112 H 0.1705 1.9977 0.5976 0.088 Uiso 1 1 calc R
Mn1 Mn 0.19802(9) 0.92954(7) 0.11084(7) 0.0312(3) Uani 1 1 d .
Mn2 Mn 0.24141(9) 1.21518(7) 0.40013(7) 0.0313(3) Uani 1 1 d .
N1 N 0.2643(5) 0.0683(4) 0.0881(4) 0.0351(13) Uani 1 1 d .
N2 N 0.2728(5) 0.2270(4) 0.0888(4) 0.0366(13) Uani 1 1 d .
N3 N 0.1304(5) 0.7906(4) 0.1411(5) 0.0435(14) Uani 1 1 d .
N4 N 0.1224(5) 0.6307(4) 0.1361(5) 0.0461(15) Uani 1 1 d .
N5 N 0.3075(5) 1.3526(4) 0.3717(4) 0.0426(14) Uani 1 1 d .
N6 N 0.3245(5) 1.5143(4) 0.3792(4) 0.0366(13) Uani 1 1 d .
N7 N 0.2090(6) 1.9333(4) 0.4546(5) 0.0460(15) Uani 1 1 d .
N8 N 0.2058(6) 2.0882(4) 0.4492(5) 0.0472(15) Uani 1 1 d .
O1 O 0.5184(16) 0.6946(16) 0.1085(18) 0.172(9) Uani 0.50 1 d P
O2 O 0.1297(5) 0.8241(3) -0.0537(4) 0.0501(13) Uani 1 1 d .
O3 O 0.3302(5) 0.7958(4) 0.0114(4) 0.0521(13) Uani 1 1 d .
O4 O 0.0991(5) 0.3534(4) -0.5032(4) 0.0597(15) Uani 1 1 d .
O5 O 0.2969(5) 0.3261(4) -0.4356(4) 0.0563(14) Uani 1 1 d .
O6 O 0.4194(4) 1.1526(3) 0.3559(4) 0.0419(11) Uani 1 1 d .
O7 O 0.3650(4) 0.9822(3) 0.2359(3) 0.0382(11) Uani 1 1 d .
O8 O 1.0745(4) 1.1505(3) 0.2785(3) 0.0399(11) Uani 1 1 d .
O9 O 1.0155(4) 0.9843(3) 0.1502(4) 0.0433(12) 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'
O O 0.0106 0.0060 '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'
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
C51 C13 N6 107.5(6) . .
C51 C13 H13 126.3 . .
N6 C13 H13 126.3 . .
N1 C17 N2 111.9(6) . .
N1 C17 H17 124.0 . .
N2 C17 H17 124.0 . .
N5 C20 N6 111.7(6) . .
N5 C20 H20 124.1 . .
N6 C20 H20 124.1 . .
C93 C21 C62 120.4(6) . .
C93 C21 N6 119.0(6) . .
C62 C21 N6 120.6(6) . .
C94 C27 C109 118.0(7) . .
C94 C27 N2 121.1(7) . .
C109 C27 N2 121.0(6) . .
C96 C30 C56 119.5(6) . .
C96 C30 H30 120.3 . .
C56 C30 H30 120.3 . .
O3 C37 O2 123.2(6) . .
O3 C37 C52 118.8(6) . .
O2 C37 C52 117.9(6) . .
O9 C40 O8 125.4(6) . .
O9 C40 C46 117.3(5) . .
O8 C40 C46 117.3(6) . .
O5 C44 O4 123.1(6) . .
O5 C44 C56 118.2(6) . .
O4 C44 C56 118.5(6) . .
C70 C46 C65 118.8(6) . .
C70 C46 C40 120.5(6) . .
C65 C46 C40 120.7(5) . .
O6 C47 O7 124.3(6) . .
O6 C47 C68 118.1(5) . .
O7 C47 C68 117.5(6) . .
C65 C49 C68 119.9(6) . .
C65 C49 H49 120.1 . .
C68 C49 H49 120.1 . .
C13 C51 N5 109.1(6) . .
C13 C51 H51 125.5 . .
N5 C51 H51 125.5 . .
C59 C52 C96 118.9(6) . .
C59 C52 C37 121.0(6) . .
C96 C52 C37 120.1(6) . .
C80 C56 C30 119.9(6) . .
C80 C56 C44 119.7(6) . .
C30 C56 C44 120.4(6) . .
C103 C57 C78 120.4(6) . .
C103 C57 N7 119.5(6) . .
C78 C57 N7 119.9(6) . .
C52 C59 C80 121.2(7) . .
C52 C59 H59 119.4 . .
C80 C59 H59 119.4 . .
C78 C62 C21 119.6(6) . .
C78 C62 H62 120.2 . .
C21 C62 H62 120.2 . .
C49 C65 C46 121.2(6) . .
C49 C65 H65 119.4 . .
C46 C65 H65 119.4 . .
C81 C68 C49 118.5(6) . .
C81 C68 C47 121.4(5) . .
C49 C68 C47 120.0(6) . .
C46 C70 C81 120.1(6) . .
C46 C70 H70 120.0 . .
C81 C70 H70 120.0 . .
C87 C75 N1 110.1(6) . .
C87 C75 H75 124.9 . .
N1 C75 H75 124.9 . .
N3 C76 N4 111.5(6) . .
N3 C76 H76 124.2 . .
N4 C76 H76 124.2 . .
C62 C78 C57 120.3(7) . .
C62 C78 H78 119.9 . .
C57 C78 H78 119.9 . .
C56 C80 C59 119.5(6) . .
C56 C80 H80 120.2 . .
C59 C80 H80 120.2 . .
C68 C81 C70 121.5(6) . .
C68 C81 H81 119.2 . .
C70 C81 H81 119.2 . .
C104 C83 N4 107.1(6) . .
C104 C83 H83 126.4 . .
N4 C83 H83 126.4 . .
C75 C87 N2 106.2(5) . .
C75 C87 H87 126.9 . .
N2 C87 H87 126.9 . .
C110 C88 C100 118.4(7) . .
C110 C88 N4 121.1(6) . .
C100 C88 N4 120.4(7) . .
C21 C93 C103 119.1(7) . .
C21 C93 H93 120.5 . .
C103 C93 H93 120.5 . .
C27 C94 C110 121.3(8) . .
C27 C94 H94 119.3 . .
C110 C94 H94 119.3 . .
C52 C96 C30 120.9(6) . .
C52 C96 H96 119.6 . .
C30 C96 H96 119.6 . .
N8 C97 N7 111.5(7) . .
N8 C97 H97 124.2 . .
N7 C97 H97 124.2 . .
C88 C100 C109 120.2(7) . .
C88 C100 H100 119.9 . .
C109 C100 H100 119.9 . .
C112 C101 N8 111.4(7) . .
C112 C101 H101 124.3 . .
N8 C101 H101 124.3 . .
C57 C103 C93 120.2(6) . .
C57 C103 H103 119.9 . .
C93 C103 H103 119.9 . .
C83 C104 N3 109.3(7) . .
C83 C104 H104 125.3 . .
N3 C104 H104 125.3 . .
C27 C109 C100 121.7(7) . .
C27 C109 H109 119.2 . .
C100 C109 H109 119.2 . .
C88 C110 C94 120.4(7) . .
C88 C110 H110 119.8 . .
C94 C110 H110 119.8 . .
C101 C112 N7 105.7(7) . .
C101 C112 H112 127.1 . .
N7 C112 H112 127.1 . .
O7 Mn1 O9 113.32(18) . 1_455
O7 Mn1 O2 144.15(19) . .
O9 Mn1 O2 102.30(18) 1_455 .
O7 Mn1 N1 88.04(18) . 1_565
O9 Mn1 N1 96.43(18) 1_455 1_565
O2 Mn1 N1 92.01(19) . 1_565
O7 Mn1 N3 90.43(19) . .
O9 Mn1 N3 82.62(19) 1_455 .
O2 Mn1 N3 90.22(19) . .
N1 Mn1 N3 177.7(2) 1_565 .
O7 Mn1 O3 88.56(17) . .
O9 Mn1 O3 153.38(16) 1_455 .
O2 Mn1 O3 56.06(17) . .
N1 Mn1 O3 99.41(18) 1_565 .
N3 Mn1 O3 82.24(19) . .
O8 Mn2 O6 110.75(18) 1_455 .
O8 Mn2 O5 141.07(18) 1_455 1_566
O6 Mn2 O5 108.15(19) . 1_566
O8 Mn2 N8 93.4(2) 1_455 1_545
O6 Mn2 N8 91.5(2) . 1_545
O5 Mn2 N8 84.1(2) 1_566 1_545
O8 Mn2 N5 95.87(19) 1_455 .
O6 Mn2 N5 84.81(19) . .
O5 Mn2 N5 89.0(2) 1_566 .
N8 Mn2 N5 170.7(2) 1_545 .
C17 N1 C75 105.8(5) . .
C17 N1 Mn1 126.5(4) . 1_545
C75 N1 Mn1 127.0(4) . 1_545
C17 N2 C87 105.9(5) . .
C17 N2 C27 126.6(6) . .
C87 N2 C27 127.3(5) . .
C76 N3 C104 105.8(6) . .
C76 N3 Mn1 124.5(5) . .
C104 N3 Mn1 128.9(5) . .
C76 N4 C83 106.2(6) . .
C76 N4 C88 126.4(6) . .
C83 N4 C88 127.4(5) . .
C20 N5 C51 105.2(5) . .
C20 N5 Mn2 126.6(5) . .
C51 N5 Mn2 127.4(5) . .
C20 N6 C13 106.6(5) . .
C20 N6 C21 126.2(6) . .
C13 N6 C21 127.3(5) . .
C97 N7 C112 106.3(6) . .
C97 N7 C57 125.1(6) . .
C112 N7 C57 128.1(6) . .
C97 N8 C101 105.0(6) . .
C97 N8 Mn2 125.6(5) . 1_565
C101 N8 Mn2 128.7(5) . 1_565
C37 O2 Mn1 94.6(4) . .
C37 O3 Mn1 85.0(4) . .
C44 O5 Mn2 98.7(5) . 1_544
C47 O6 Mn2 136.7(4) . .
C47 O7 Mn1 136.0(4) . .
C40 O8 Mn2 144.5(4) . 1_655
C40 O9 Mn1 132.8(4) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C13 C51 1.350(9) .
C13 N6 1.354(8) .
C13 H13 0.9300 .
C17 N1 1.301(8) .
C17 N2 1.362(7) .
C17 H17 0.9300 .
C20 N5 1.320(8) .
C20 N6 1.346(8) .
C20 H20 0.9300 .
C21 C93 1.378(8) .
C21 C62 1.381(9) .
C21 N6 1.446(8) .
C27 C94 1.343(9) .
C27 C109 1.343(9) .
C27 N2 1.419(8) .
C30 C96 1.384(9) .
C30 C56 1.387(9) .
C30 H30 0.9300 .
C37 O3 1.234(8) .
C37 O2 1.267(8) .
C37 C52 1.512(9) .
C40 O9 1.249(7) .
C40 O8 1.267(7) .
C40 C46 1.514(8) .
C44 O5 1.228(8) .
C44 O4 1.256(8) .
C44 C56 1.527(9) .
C46 C70 1.371(8) .
C46 C65 1.394(9) .
C47 O6 1.254(8) .
C47 O7 1.268(7) .
C47 C68 1.500(8) .
C49 C65 1.384(8) .
C49 C68 1.392(8) .
C49 H49 0.9300 .
C51 N5 1.377(8) .
C51 H51 0.9300 .
C52 C59 1.373(9) .
C52 C96 1.380(9) .
C56 C80 1.381(9) .
C57 C103 1.366(10) .
C57 C78 1.370(9) .
C57 N7 1.439(8) .
C59 C80 1.382(9) .
C59 H59 0.9300 .
C62 C78 1.373(9) .
C62 H62 0.9300 .
C65 H65 0.9300 .
C68 C81 1.378(9) .
C70 C81 1.392(8) .
C70 H70 0.9300 .
C75 C87 1.354(9) .
C75 N1 1.361(7) .
C75 H75 0.9300 .
C76 N3 1.313(8) .
C76 N4 1.342(8) .
C76 H76 0.9300 .
C78 H78 0.9300 .
C80 H80 0.9300 .
C81 H81 0.9300 .
C83 C104 1.347(9) .
C83 N4 1.356(9) .
C83 H83 0.9300 .
C87 N2 1.373(8) .
C87 H87 0.9300 .
C88 C110 1.353(10) .
C88 C100 1.356(9) .
C88 N4 1.424(8) .
C93 C103 1.390(9) .
C93 H93 0.9300 .
C94 C110 1.403(11) .
C94 H94 0.9300 .
C96 H96 0.9300 .
C97 N8 1.319(8) .
C97 N7 1.340(8) .
C97 H97 0.9300 .
C100 C109 1.399(10) .
C100 H100 0.9300 .
C101 C112 1.328(10) .
C101 N8 1.353(9) .
C101 H101 0.9300 .
C103 H103 0.9300 .
C104 N3 1.353(8) .
C104 H104 0.9300 .
C109 H109 0.9300 .
C110 H110 0.9300 .
C112 N7 1.383(10) .
C112 H112 0.9300 .
Mn1 O7 2.109(4) .
Mn1 O9 2.114(4) 1_455
Mn1 O2 2.217(5) .
Mn1 N1 2.226(5) 1_565
Mn1 N3 2.302(5) .
Mn1 O3 2.446(5) .
Mn2 O8 2.074(4) 1_455
Mn2 O6 2.123(4) .
Mn2 O5 2.222(5) 1_566
Mn2 N8 2.253(6) 1_545
Mn2 N5 2.260(5) .
N1 Mn1 2.226(5) 1_545
N8 Mn2 2.253(6) 1_565
O5 Mn2 2.222(5) 1_544
O8 Mn2 2.074(4) 1_655
O9 Mn1 2.114(4) 1_655
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
O9 C40 C46 C70 -0.8(9) . .
O8 C40 C46 C70 180.0(6) . .
O9 C40 C46 C65 178.0(6) . .
O8 C40 C46 C65 -1.2(9) . .
N6 C13 C51 N5 0.6(10) . .
O3 C37 C52 C59 25.0(9) . .
O2 C37 C52 C59 -155.2(6) . .
O3 C37 C52 C96 -157.2(6) . .
O2 C37 C52 C96 22.6(9) . .
C96 C30 C56 C80 -0.6(9) . .
C96 C30 C56 C44 -179.1(6) . .
O5 C44 C56 C80 -24.8(10) . .
O4 C44 C56 C80 158.5(6) . .
O5 C44 C56 C30 153.7(6) . .
O4 C44 C56 C30 -22.9(9) . .
C96 C52 C59 C80 0.4(10) . .
C37 C52 C59 C80 178.2(6) . .
C93 C21 C62 C78 -1.5(12) . .
N6 C21 C62 C78 176.9(7) . .
C68 C49 C65 C46 1.6(9) . .
C70 C46 C65 C49 -2.1(10) . .
C40 C46 C65 C49 179.1(5) . .
C65 C49 C68 C81 -0.3(9) . .
C65 C49 C68 C47 -178.3(6) . .
O6 C47 C68 C81 -174.6(6) . .
O7 C47 C68 C81 6.3(9) . .
O6 C47 C68 C49 3.4(9) . .
O7 C47 C68 C49 -175.7(6) . .
C65 C46 C70 C81 1.3(10) . .
C40 C46 C70 C81 -179.9(6) . .
C21 C62 C78 C57 1.3(12) . .
C103 C57 C78 C62 -0.5(12) . .
N7 C57 C78 C62 -174.5(7) . .
C30 C56 C80 C59 -1.2(10) . .
C44 C56 C80 C59 177.3(6) . .
C52 C59 C80 C56 1.3(10) . .
C49 C68 C81 C70 -0.5(10) . .
C47 C68 C81 C70 177.5(6) . .
C46 C70 C81 C68 0.0(10) . .
N1 C75 C87 N2 0.1(8) . .
C62 C21 C93 C103 0.9(12) . .
N6 C21 C93 C103 -177.4(7) . .
C109 C27 C94 C110 1.4(17) . .
N2 C27 C94 C110 -178.0(10) . .
C59 C52 C96 C30 -2.2(10) . .
C37 C52 C96 C30 180.0(6) . .
C56 C30 C96 C52 2.3(10) . .
C110 C88 C100 C109 -1.9(14) . .
N4 C88 C100 C109 -178.5(8) . .
C78 C57 C103 C93 0.0(12) . .
N7 C57 C103 C93 173.9(7) . .
C21 C93 C103 C57 -0.2(13) . .
N4 C83 C104 N3 0.1(10) . .
C94 C27 C109 C100 -0.7(14) . .
N2 C27 C109 C100 178.6(7) . .
C88 C100 C109 C27 1.0(14) . .
C100 C88 C110 C94 2.5(17) . .
N4 C88 C110 C94 179.1(10) . .
C27 C94 C110 C88 -2.4(19) . .
N8 C101 C112 N7 0.9(11) . .
N2 C17 N1 C75 0.9(8) . .
N2 C17 N1 Mn1 172.3(4) . 1_545
C87 C75 N1 C17 -0.6(8) . .
C87 C75 N1 Mn1 -171.9(5) . 1_545
N1 C17 N2 C87 -0.9(8) . .
N1 C17 N2 C27 -176.1(6) . .
C75 C87 N2 C17 0.4(8) . .
C75 C87 N2 C27 175.6(6) . .
C94 C27 N2 C17 -171.0(8) . .
C109 C27 N2 C17 9.6(11) . .
C94 C27 N2 C87 14.7(12) . .
C109 C27 N2 C87 -164.6(7) . .
N4 C76 N3 C104 0.1(9) . .
N4 C76 N3 Mn1 -170.5(5) . .
C83 C104 N3 C76 -0.1(9) . .
C83 C104 N3 Mn1 170.0(6) . .
O7 Mn1 N3 C76 -70.2(6) . .
O9 Mn1 N3 C76 176.3(6) 1_455 .
O2 Mn1 N3 C76 74.0(6) . .
N1 Mn1 N3 C76 -118(5) 1_565 .
O3 Mn1 N3 C76 18.3(6) . .
O7 Mn1 N3 C104 121.4(7) . .
O9 Mn1 N3 C104 8.0(6) 1_455 .
O2 Mn1 N3 C104 -94.4(7) . .
N1 Mn1 N3 C104 73(5) 1_565 .
O3 Mn1 N3 C104 -150.1(7) . .
N3 C76 N4 C83 -0.1(9) . .
N3 C76 N4 C88 177.0(7) . .
C104 C83 N4 C76 0.0(10) . .
C104 C83 N4 C88 -177.0(7) . .
C110 C88 N4 C76 -3.0(13) . .
C100 C88 N4 C76 173.5(8) . .
C110 C88 N4 C83 173.4(10) . .
C100 C88 N4 C83 -10.0(13) . .
N6 C20 N5 C51 -0.2(9) . .
N6 C20 N5 Mn2 169.8(4) . .
C13 C51 N5 C20 -0.2(9) . .
C13 C51 N5 Mn2 -170.1(6) . .
O8 Mn2 N5 C20 73.6(6) 1_455 .
O6 Mn2 N5 C20 -176.0(6) . .
O5 Mn2 N5 C20 -67.7(6) 1_566 .
N8 Mn2 N5 C20 -109.3(14) 1_545 .
O8 Mn2 N5 C51 -118.6(6) 1_455 .
O6 Mn2 N5 C51 -8.3(6) . .
O5 Mn2 N5 C51 100.1(6) 1_566 .
N8 Mn2 N5 C51 58.4(17) 1_545 .
N5 C20 N6 C13 0.5(9) . .
N5 C20 N6 C21 -179.4(6) . .
C51 C13 N6 C20 -0.7(9) . .
C51 C13 N6 C21 179.2(7) . .
C93 C21 N6 C20 175.7(7) . .
C62 C21 N6 C20 -2.6(11) . .
C93 C21 N6 C13 -4.2(11) . .
C62 C21 N6 C13 177.5(7) . .
N8 C97 N7 C112 -1.4(10) . .
N8 C97 N7 C57 -174.3(6) . .
C101 C112 N7 C97 0.3(10) . .
C101 C112 N7 C57 172.8(7) . .
C103 C57 N7 C97 53.1(11) . .
C78 C57 N7 C97 -133.0(8) . .
C103 C57 N7 C112 -118.2(9) . .
C78 C57 N7 C112 55.8(11) . .
N7 C97 N8 C101 1.9(9) . .
N7 C97 N8 Mn2 172.7(4) . 1_565
C112 C101 N8 C97 -1.7(10) . .
C112 C101 N8 Mn2 -172.1(6) . 1_565
O3 C37 O2 Mn1 -11.3(7) . .
C52 C37 O2 Mn1 168.9(5) . .
O7 Mn1 O2 C37 16.3(5) . .
O9 Mn1 O2 C37 -157.3(4) 1_455 .
N1 Mn1 O2 C37 105.7(4) 1_565 .
N3 Mn1 O2 C37 -74.8(4) . .
O3 Mn1 O2 C37 5.7(4) . .
O2 C37 O3 Mn1 10.2(7) . .
C52 C37 O3 Mn1 -170.0(6) . .
O7 Mn1 O3 C37 -179.7(4) . .
O9 Mn1 O3 C37 33.8(6) 1_455 .
O2 Mn1 O3 C37 -5.9(4) . .
N1 Mn1 O3 C37 -91.9(4) 1_565 .
N3 Mn1 O3 C37 89.7(4) . .
O4 C44 O5 Mn2 7.5(8) . 1_544
C56 C44 O5 Mn2 -169.0(5) . 1_544
O7 C47 O6 Mn2 -12.1(11) . .
C68 C47 O6 Mn2 168.8(4) . .
O8 Mn2 O6 C47 -27.8(7) 1_455 .
O5 Mn2 O6 C47 150.7(6) 1_566 .
N8 Mn2 O6 C47 66.4(7) 1_545 .
N5 Mn2 O6 C47 -122.1(7) . .
O6 C47 O7 Mn1 76.0(9) . .
C68 C47 O7 Mn1 -104.9(6) . .
O9 Mn1 O7 C47 -81.5(6) 1_455 .
O2 Mn1 O7 C47 105.4(6) . .
N1 Mn1 O7 C47 14.7(6) 1_565 .
N3 Mn1 O7 C47 -163.6(6) . .
O3 Mn1 O7 C47 114.1(6) . .
O9 C40 O8 Mn2 -75.7(10) . 1_655
C46 C40 O8 Mn2 103.5(7) . 1_655
O8 C40 O9 Mn1 13.5(10) . 1_655
C46 C40 O9 Mn1 -165.6(4) . 1_655
