#------------------------------------------------------------------------------
#$Date: 2017-09-27 16:12:17 +0300 (Wed, 27 Sep 2017) $
#$Revision: 201370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/02/7030233.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_7030233
loop_
_publ_author_name
'Song, Shu-Yan'
'Song, Xue-Zhi'
'Zhao, Shu-Na'
'Qin, Chao'
'Su, Sheng-Qun'
'Zhu, Min'
'Hao, Zhao-Min'
'Zhang, Hong-Jie'
_publ_section_title
;
 Syntheses, structures and physical properties of transition metal-organic
 frameworks assembled from trigonal heterofunctional ligands.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10412
_journal_page_last               10421
_journal_paper_doi               10.1039/c2dt30826f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C48 H30 Mn N4 O8'
_chemical_formula_weight         845.70
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.5580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7092(5)
_cell_length_b                   25.9916(12)
_cell_length_c                   13.7412(7)
_cell_measurement_temperature    185(2)
_cell_volume                     3812.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21115
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.9484
_exptl_absorpt_correction_T_min  0.9295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7544
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1099P)²+0.3613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.2055
_reflns_number_gt                4375
_reflns_number_total             7544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30826f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7030233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C13 C 0.8948(5) 0.48171(16) 0.6755(4) 0.0498(12) Uani 1 1 d .
C14 C 0.9484(5) 0.43374(18) 0.6612(4) 0.0570(13) Uani 1 1 d .
H14 H 0.9410 0.4178 0.5988 0.068 Uiso 1 1 calc R
C15 C 1.0149(5) 0.40916(17) 0.7429(4) 0.0572(14) Uani 1 1 d .
H15 H 1.0586 0.3779 0.7337 0.069 Uiso 1 1 calc R
C16 C 1.0162(5) 0.43072(18) 0.8355(4) 0.0553(13) Uani 1 1 d .
C17 C 0.9616(5) 0.47800(18) 0.8474(4) 0.0613(14) Uani 1 1 d .
H17 H 0.9652 0.4933 0.9103 0.074 Uiso 1 1 calc R
C18 C 0.9014(5) 0.50347(18) 0.7683(3) 0.0578(14) Uani 1 1 d .
H18 H 0.8643 0.5361 0.7776 0.069 Uiso 1 1 calc R
C19 C 1.0772(6) 0.40363(18) 0.9237(4) 0.0591(14) Uani 1 1 d .
C20 C 0.7473(4) 0.64487(15) 0.5064(3) 0.0362(10) Uani 1 1 d .
C21 C 0.7271(4) 0.66859(15) 0.4166(3) 0.0433(11) Uani 1 1 d .
H21 H 0.7191 0.6486 0.3585 0.052 Uiso 1 1 calc R
C22 C 0.7188(5) 0.72133(16) 0.4119(3) 0.0458(11) Uani 1 1 d .
H22 H 0.7044 0.7370 0.3496 0.055 Uiso 1 1 calc R
C23 C 0.7478(4) 0.72892(15) 0.5770(3) 0.0395(10) Uani 1 1 d .
H23 H 0.7549 0.7499 0.6338 0.047 Uiso 1 1 calc R
C24 C 0.7566(4) 0.67622(15) 0.5884(3) 0.0419(11) Uani 1 1 d .
H24 H 0.7690 0.6616 0.6518 0.050 Uiso 1 1 calc R
C33 C -0.2002(4) 0.17269(15) 0.4770(3) 0.0433(11) Uani 1 1 d .
H33 H -0.1615 0.1518 0.4313 0.052 Uiso 1 1 calc R
C34 C -0.2652(4) 0.15025(15) 0.5492(3) 0.0421(11) Uani 1 1 d .
C35 C -0.3197(4) 0.18183(15) 0.6136(3) 0.0434(11) Uani 1 1 d .
H35 H -0.3663 0.1674 0.6630 0.052 Uiso 1 1 calc R
C36 C -0.3068(4) 0.23497(15) 0.6069(3) 0.0371(10) Uani 1 1 d .
C37 C -0.3645(4) 0.27052(14) 0.6762(3) 0.0371(10) Uani 1 1 d .
C38 C -0.4106(5) 0.25225(16) 0.7600(4) 0.0502(12) Uani 1 1 d .
H38 H -0.4020 0.2167 0.7752 0.060 Uiso 1 1 calc R
C39 C -0.4687(4) 0.28393(16) 0.8224(3) 0.0469(11) Uani 1 1 d .
H39 H -0.4995 0.2700 0.8798 0.056 Uiso 1 1 calc R
C40 C -0.4827(4) 0.33558(15) 0.8026(3) 0.0414(10) Uani 1 1 d .
C41 C -0.4313(6) 0.35453(17) 0.7208(4) 0.0642(16) Uani 1 1 d .
H41 H -0.4368 0.3903 0.7073 0.077 Uiso 1 1 calc R
C42 C -0.3723(5) 0.32303(16) 0.6584(4) 0.0594(15) Uani 1 1 d .
H42 H -0.3370 0.3372 0.6031 0.071 Uiso 1 1 calc R
C43 C -0.5555(5) 0.36831(17) 0.8674(4) 0.0537(13) Uani 1 1 d .
C44 C -0.2774(4) 0.09330(15) 0.5599(4) 0.0450(11) Uani 1 1 d .
C45 C -0.2666(5) 0.07198(17) 0.6531(4) 0.0596(14) Uani 1 1 d .
H45 H -0.2462 0.0931 0.7085 0.072 Uiso 1 1 calc R
C46 C -0.2858(6) 0.01999(19) 0.6642(4) 0.0691(17) Uani 1 1 d .
H46 H -0.2790 0.0053 0.7277 0.083 Uiso 1 1 calc R
C47 C -0.3156(6) 0.00862(19) 0.4988(4) 0.0752(18) Uani 1 1 d .
H47 H -0.3302 -0.0138 0.4445 0.090 Uiso 1 1 calc R
C48 C -0.2968(6) 0.06062(18) 0.4830(4) 0.0672(16) Uani 1 1 d .
H48 H -0.2976 0.0734 0.4182 0.081 Uiso 1 1 calc R
N1 N 0.7298(3) 0.75173(12) 0.4907(2) 0.0355(8) Uani 1 1 d .
N3 N -0.3137(4) -0.00996(15) 0.5866(4) 0.0652(13) Uani 1 1 d D
N4 N -0.2444(3) 0.25687(12) 0.5369(3) 0.0396(8) Uani 1 1 d .
O5 O 1.0529(4) 0.42385(14) 1.0063(3) 0.0780(12) Uani 1 1 d .
O6 O 1.1393(3) 0.36561(14) 0.9120(3) 0.0669(10) Uani 1 1 d .
O7 O -0.5843(3) 0.34993(11) 0.9468(2) 0.0505(8) Uani 1 1 d .
O8 O -0.5858(4) 0.41247(12) 0.8363(3) 0.0867(14) Uani 1 1 d .
H4A H 0.033(7) 0.397(2) 0.106(3) 0.130 Uiso 1 1 d D
H3A H -0.338(7) -0.0436(12) 0.575(5) 0.130 Uiso 1 1 d D
C1 C 0.3708(4) 0.38021(15) 0.1867(3) 0.0376(10) Uani 1 1 d .
C2 C 0.4418(4) 0.41079(15) 0.2654(3) 0.0360(9) Uani 1 1 d .
C3 C 0.5250(4) 0.38835(15) 0.3353(3) 0.0418(11) Uani 1 1 d .
H3 H 0.5305 0.3519 0.3394 0.050 Uiso 1 1 calc R
C4 C 0.6002(4) 0.41825(15) 0.3993(3) 0.0415(10) Uani 1 1 d .
H4 H 0.6582 0.4021 0.4455 0.050 Uiso 1 1 calc R
C5 C 0.5917(4) 0.47140(14) 0.3969(3) 0.0343(9) Uani 1 1 d .
C6 C 0.5018(5) 0.49324(16) 0.3319(4) 0.0538(13) Uani 1 1 d .
H6 H 0.4898 0.5295 0.3323 0.065 Uiso 1 1 calc R
C7 C 0.4291(5) 0.46330(16) 0.2665(4) 0.0545(13) Uani 1 1 d .
H7 H 0.3693 0.4793 0.2216 0.065 Uiso 1 1 calc R
C8 C 0.6771(4) 0.50390(14) 0.4617(3) 0.0362(10) Uani 1 1 d .
C9 C 0.6759(4) 0.55724(14) 0.4514(3) 0.0384(10) Uani 1 1 d .
H9 H 0.6240 0.5729 0.4005 0.046 Uiso 1 1 calc R
C10 C 0.7506(4) 0.58747(15) 0.5156(3) 0.0384(10) Uani 1 1 d .
C11 C 0.8242(4) 0.56274(15) 0.5882(3) 0.0447(11) Uani 1 1 d .
H11 H 0.8761 0.5821 0.6340 0.054 Uiso 1 1 calc R
C12 C 0.8221(4) 0.50888(15) 0.5939(3) 0.0437(11) Uani 1 1 d .
C25 C 0.0378(4) 0.33439(16) 0.1677(3) 0.0422(11) Uani 1 1 d .
C26 C -0.0201(4) 0.30717(16) 0.2471(3) 0.0408(10) Uani 1 1 d .
C27 C -0.0757(5) 0.33349(16) 0.3202(4) 0.0516(12) Uani 1 1 d .
H27 H -0.0773 0.3700 0.3194 0.062 Uiso 1 1 calc R
C28 C -0.1283(5) 0.30742(16) 0.3934(4) 0.0494(12) Uani 1 1 d .
H28 H -0.1655 0.3261 0.4430 0.059 Uiso 1 1 calc R
C29 C -0.1279(4) 0.25338(16) 0.3958(3) 0.0419(10) Uani 1 1 d .
C30 C -0.0701(4) 0.22774(17) 0.3231(3) 0.0477(12) Uani 1 1 d .
H30 H -0.0668 0.1912 0.3242 0.057 Uiso 1 1 calc R
C31 C -0.0176(4) 0.25394(16) 0.2495(3) 0.0448(11) Uani 1 1 d .
H31 H 0.0206 0.2354 0.2002 0.054 Uiso 1 1 calc R
C32 C -0.1918(4) 0.22599(15) 0.4721(3) 0.0387(10) Uani 1 1 d .
N2 N 0.7507(3) 0.47997(12) 0.5303(3) 0.0405(9) Uani 1 1 d .
O1 O 0.3025(3) 0.40405(11) 0.1233(2) 0.0506(8) Uani 1 1 d .
O2 O 0.3815(3) 0.33265(10) 0.1842(2) 0.0498(8) Uani 1 1 d .
O3 O 0.0999(3) 0.31152(11) 0.1102(2) 0.0512(8) Uani 1 1 d .
O4 O 0.0163(3) 0.38334(12) 0.1633(2) 0.0557(9) Uani 1 1 d D
Mn1 Mn 0.26072(6) 0.33729(2) 0.02941(5) 0.0354(2) 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
C18 C13 C14 120.1(4) . .
C18 C13 C12 118.8(4) . .
C14 C13 C12 121.0(4) . .
C13 C14 C15 118.3(5) . .
C13 C14 H14 120.8 . .
C15 C14 H14 120.8 . .
C16 C15 C14 120.4(4) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C17 C16 C15 119.7(5) . .
C17 C16 C19 118.9(5) . .
C15 C16 C19 121.4(5) . .
C16 C17 C18 120.5(5) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C13 120.7(5) . .
C17 C18 H18 119.6 . .
C13 C18 H18 119.6 . .
O6 C19 O5 126.8(5) . .
O6 C19 C16 118.9(5) . .
O5 C19 C16 114.3(5) . .
C21 C20 C24 117.4(4) . .
C21 C20 C10 121.4(4) . .
C24 C20 C10 121.1(4) . .
C22 C21 C20 119.5(4) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
N1 C22 C21 123.3(4) . .
N1 C22 H22 118.3 . .
C21 C22 H22 118.3 . .
N1 C23 C24 123.3(4) . .
N1 C23 H23 118.4 . .
C24 C23 H23 118.4 . .
C23 C24 C20 119.4(4) . .
C23 C24 H24 120.3 . .
C20 C24 H24 120.3 . .
C34 C33 C32 119.5(4) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
C35 C34 C33 118.3(4) . .
C35 C34 C44 119.0(4) . .
C33 C34 C44 122.7(4) . .
C34 C35 C36 120.1(4) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
N4 C36 C35 121.7(4) . .
N4 C36 C37 116.7(3) . .
C35 C36 C37 121.5(4) . .
C38 C37 C42 117.9(4) . .
C38 C37 C36 121.0(4) . .
C42 C37 C36 121.2(4) . .
C37 C38 C39 121.8(4) . .
C37 C38 H38 119.1 . .
C39 C38 H38 119.1 . .
C38 C39 C40 120.6(4) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C39 C40 C41 117.7(4) . .
C39 C40 C43 119.5(4) . .
C41 C40 C43 122.8(4) . .
C42 C41 C40 121.9(4) . .
C42 C41 H41 119.1 . .
C40 C41 H41 119.1 . .
C41 C42 C37 120.0(4) . .
C41 C42 H42 120.0 . .
C37 C42 H42 120.0 . .
O7 C43 O8 124.7(4) . .
O7 C43 C40 118.6(4) . .
O8 C43 C40 116.7(4) . .
C48 C44 C45 117.6(4) . .
C48 C44 C34 123.5(5) . .
C45 C44 C34 118.9(4) . .
C46 C45 C44 119.4(5) . .
C46 C45 H45 120.3 . .
C44 C45 H45 120.3 . .
N3 C46 C45 120.6(5) . .
N3 C46 H46 119.7 . .
C45 C46 H46 119.7 . .
N3 C47 C48 121.1(5) . .
N3 C47 H47 119.4 . .
C48 C47 H47 119.4 . .
C44 C48 C47 120.2(5) . .
C44 C48 H48 119.9 . .
C47 C48 H48 119.9 . .
C23 N1 C22 117.2(3) . .
C23 N1 Mn1 123.3(3) . 2_655
C22 N1 Mn1 119.2(3) . 2_655
C47 N3 C46 120.8(4) . .
C47 N3 H3A 102(4) . .
C46 N3 H3A 137(4) . .
C36 N4 C32 118.5(3) . .
C19 O6 Mn1 119.5(4) . 1_656
C43 O7 Mn1 141.9(3) . 1_456
O2 C1 O1 121.4(4) . .
O2 C1 C2 120.4(4) . .
O1 C1 C2 118.2(4) . .
O2 C1 Mn1 65.8(2) . .
O1 C1 Mn1 55.9(2) . .
C2 C1 Mn1 170.8(3) . .
C7 C2 C3 118.0(4) . .
C7 C2 C1 119.4(4) . .
C3 C2 C1 122.5(4) . .
C4 C3 C2 120.9(4) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 120.8(4) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C6 C5 C4 117.8(4) . .
C6 C5 C8 121.1(3) . .
C4 C5 C8 121.1(4) . .
C7 C6 C5 121.1(4) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C2 C7 C6 121.1(4) . .
C2 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
N2 C8 C9 122.4(4) . .
N2 C8 C5 117.3(3) . .
C9 C8 C5 120.3(4) . .
C10 C9 C8 120.0(4) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C11 C10 C9 117.6(4) . .
C11 C10 C20 122.3(4) . .
C9 C10 C20 120.1(4) . .
C10 C11 C12 119.7(4) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
N2 C12 C11 122.2(4) . .
N2 C12 C13 117.4(4) . .
C11 C12 C13 120.3(4) . .
O3 C25 O4 123.4(4) . .
O3 C25 C26 121.6(4) . .
O4 C25 C26 114.9(4) . .
C31 C26 C27 118.9(4) . .
C31 C26 C25 119.2(4) . .
C27 C26 C25 121.9(4) . .
C28 C27 C26 120.8(4) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C27 C28 C29 120.7(4) . .
C27 C28 H28 119.6 . .
C29 C28 H28 119.6 . .
C30 C29 C28 117.7(4) . .
C30 C29 C32 122.5(4) . .
C28 C29 C32 119.8(4) . .
C31 C30 C29 121.6(4) . .
C31 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C30 C31 C26 120.2(4) . .
C30 C31 H31 119.9 . .
C26 C31 H31 119.9 . .
N4 C32 C33 121.8(4) . .
N4 C32 C29 114.9(3) . .
C33 C32 C29 123.3(4) . .
C8 N2 C12 118.2(3) . .
C1 O1 Mn1 95.7(2) . .
C1 O2 Mn1 86.0(3) . .
C25 O3 Mn1 131.0(3) . .
C25 O4 H4A 113(5) . .
O7 Mn1 O6 89.86(13) 1_654 1_454
O7 Mn1 O1 93.50(13) 1_654 .
O6 Mn1 O1 104.93(13) 1_454 .
O7 Mn1 O3 171.33(11) 1_654 .
O6 Mn1 O3 91.84(13) 1_454 .
O1 Mn1 O3 94.27(12) . .
O7 Mn1 N1 92.44(12) 1_654 2_645
O6 Mn1 N1 106.33(14) 1_454 2_645
O1 Mn1 N1 148.17(12) . 2_645
O3 Mn1 N1 78.92(12) . 2_645
O7 Mn1 O2 95.33(12) 1_654 .
O6 Mn1 O2 160.85(13) 1_454 .
O1 Mn1 O2 56.43(10) . .
O3 Mn1 O2 85.79(12) . .
N1 Mn1 O2 91.88(11) 2_645 .
O7 Mn1 C1 93.19(13) 1_654 .
O6 Mn1 C1 133.33(14) 1_454 .
O1 Mn1 C1 28.41(11) . .
O3 Mn1 C1 91.82(13) . .
N1 Mn1 C1 120.02(12) 2_645 .
O2 Mn1 C1 28.14(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C13 C18 1.392(6) .
C13 C14 1.393(6) .
C13 C12 1.491(6) .
C14 C15 1.431(7) .
C14 H14 0.9500 .
C15 C16 1.390(7) .
C15 H15 0.9500 .
C16 C17 1.376(7) .
C16 C19 1.506(7) .
C17 C18 1.387(6) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 O6 1.209(6) .
C19 O5 1.295(6) .
C20 C21 1.381(6) .
C20 C24 1.387(6) .
C20 C10 1.498(5) .
C21 C22 1.375(6) .
C21 H21 0.9500 .
C22 N1 1.338(5) .
C22 H22 0.9500 .
C23 N1 1.326(5) .
C23 C24 1.381(5) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C33 C34 1.385(6) .
C33 C32 1.390(6) .
C33 H33 0.9500 .
C34 C35 1.371(6) .
C34 C44 1.494(6) .
C35 C36 1.392(5) .
C35 H35 0.9500 .
C36 N4 1.342(5) .
C36 C37 1.495(6) .
C37 C38 1.373(6) .
C37 C42 1.388(6) .
C38 C39 1.373(6) .
C38 H38 0.9500 .
C39 C40 1.376(5) .
C39 H39 0.9500 .
C40 C41 1.381(6) .
C40 C43 1.494(6) .
C41 C42 1.375(6) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 O7 1.252(5) .
C43 O8 1.258(5) .
C44 C48 1.359(6) .
C44 C45 1.392(7) .
C45 C46 1.377(6) .
C45 H45 0.9500 .
C46 N3 1.335(7) .
C46 H46 0.9500 .
C47 N3 1.298(7) .
C47 C48 1.386(7) .
C47 H47 0.9500 .
C48 H48 0.9500 .
N1 Mn1 2.244(3) 2_655
N3 H3A 0.92(2) .
N4 C32 1.354(5) .
O6 Mn1 2.122(3) 1_656
O7 Mn1 2.110(3) 1_456
C1 O2 1.242(4) .
C1 O1 1.256(5) .
C1 C2 1.499(6) .
C1 Mn1 2.628(4) .
C2 C7 1.372(6) .
C2 C3 1.386(6) .
C3 C4 1.383(6) .
C3 H3 0.9500 .
C4 C5 1.385(5) .
C4 H4 0.9500 .
C5 C6 1.382(6) .
C5 C8 1.487(5) .
C6 C7 1.381(6) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 N2 1.334(5) .
C8 C9 1.394(5) .
C9 C10 1.387(5) .
C9 H9 0.9500 .
C10 C11 1.379(5) .
C11 C12 1.403(5) .
C11 H11 0.9500 .
C12 N2 1.344(5) .
C25 O3 1.226(5) .
C25 O4 1.293(5) .
C25 C26 1.478(6) .
C26 C31 1.384(6) .
C26 C27 1.388(6) .
C27 C28 1.371(6) .
C27 H27 0.9500 .
C28 C29 1.405(6) .
C28 H28 0.9500 .
C29 C30 1.386(6) .
C29 C32 1.480(6) .
C30 C31 1.376(6) .
C30 H30 0.9500 .
C31 H31 0.9500 .
O1 Mn1 2.187(3) .
O2 Mn1 2.403(3) .
O3 Mn1 2.225(3) .
O4 H4A 0.90(2) .
Mn1 O7 2.110(3) 1_654
Mn1 O6 2.122(3) 1_454
Mn1 N1 2.244(3) 2_645
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
O4 H4A O5 0.90(2) 1.57(2) 2.461(5) 175(8) 1_454
N3 H3A O8 0.92(2) 1.90(6) 2.555(5) 126(6) 2_446
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_4
C18 C13 C14 C15 -3.1(7) .
C12 C13 C14 C15 -178.8(4) .
C13 C14 C15 C16 5.6(7) .
C14 C15 C16 C17 -5.2(8) .
C14 C15 C16 C19 175.3(5) .
C15 C16 C17 C18 2.4(8) .
C19 C16 C17 C18 -178.2(5) .
C16 C17 C18 C13 0.1(8) .
C14 C13 C18 C17 0.3(8) .
C12 C13 C18 C17 176.1(5) .
C17 C16 C19 O6 -170.3(5) .
C15 C16 C19 O6 9.2(8) .
C17 C16 C19 O5 11.6(7) .
C15 C16 C19 O5 -168.9(5) .
C24 C20 C21 C22 0.8(7) .
C10 C20 C21 C22 176.9(4) .
C20 C21 C22 N1 0.3(7) .
N1 C23 C24 C20 0.4(7) .
C21 C20 C24 C23 -1.1(6) .
C10 C20 C24 C23 -177.3(4) .
C32 C33 C34 C35 0.1(7) .
C32 C33 C34 C44 -179.4(4) .
C33 C34 C35 C36 -1.3(7) .
C44 C34 C35 C36 178.2(4) .
C34 C35 C36 N4 1.7(7) .
C34 C35 C36 C37 -179.8(4) .
N4 C36 C37 C38 -168.3(4) .
C35 C36 C37 C38 13.1(7) .
N4 C36 C37 C42 11.1(6) .
C35 C36 C37 C42 -167.5(5) .
C42 C37 C38 C39 3.3(7) .
C36 C37 C38 C39 -177.2(4) .
C37 C38 C39 C40 0.0(8) .
C38 C39 C40 C41 -3.0(7) .
C38 C39 C40 C43 175.0(5) .
C39 C40 C41 C42 2.6(8) .
C43 C40 C41 C42 -175.3(5) .
C40 C41 C42 C37 0.7(9) .
C38 C37 C42 C41 -3.7(8) .
C36 C37 C42 C41 176.9(5) .
C39 C40 C43 O7 11.6(7) .
C41 C40 C43 O7 -170.5(5) .
C39 C40 C43 O8 -166.8(5) .
C41 C40 C43 O8 11.0(8) .
C35 C34 C44 C48 140.4(5) .
C33 C34 C44 C48 -40.1(7) .
C35 C34 C44 C45 -40.5(6) .
C33 C34 C44 C45 138.9(5) .
C48 C44 C45 C46 -5.1(7) .
C34 C44 C45 C46 175.8(5) .
C44 C45 C46 N3 0.4(8) .
C45 C44 C48 C47 5.3(8) .
C34 C44 C48 C47 -175.6(5) .
N3 C47 C48 C44 -0.8(10) .
C24 C23 N1 C22 0.6(6) .
C24 C23 N1 Mn1 -172.1(3) 2_655
C21 C22 N1 C23 -1.0(7) .
C21 C22 N1 Mn1 172.0(4) 2_655
C48 C47 N3 C46 -4.2(10) .
C45 C46 N3 C47 4.3(9) .
C35 C36 N4 C32 -0.8(6) .
C37 C36 N4 C32 -179.4(4) .
O5 C19 O6 Mn1 -16.8(8) 1_656
C16 C19 O6 Mn1 165.3(3) 1_656
O8 C43 O7 Mn1 51.4(9) 1_456
C40 C43 O7 Mn1 -126.9(4) 1_456
O2 C1 C2 C7 179.7(4) .
O1 C1 C2 C7 0.7(6) .
Mn1 C1 C2 C7 49(2) .
O2 C1 C2 C3 2.7(7) .
O1 C1 C2 C3 -176.3(4) .
Mn1 C1 C2 C3 -127.6(18) .
C7 C2 C3 C4 -5.0(7) .
C1 C2 C3 C4 172.0(4) .
C2 C3 C4 C5 1.8(7) .
C3 C4 C5 C6 3.1(7) .
C3 C4 C5 C8 -176.5(4) .
C4 C5 C6 C7 -4.8(7) .
C8 C5 C6 C7 174.9(5) .
C3 C2 C7 C6 3.4(7) .
C1 C2 C7 C6 -173.7(5) .
C5 C6 C7 C2 1.5(8) .
C6 C5 C8 N2 172.0(4) .
C4 C5 C8 N2 -8.3(6) .
C6 C5 C8 C9 -6.2(6) .
C4 C5 C8 C9 173.5(4) .
N2 C8 C9 C10 -1.8(7) .
C5 C8 C9 C10 176.3(4) .
C8 C9 C10 C11 0.0(7) .
C8 C9 C10 C20 -178.5(4) .
C21 C20 C10 C11 148.5(5) .
C24 C20 C10 C11 -35.5(7) .
C21 C20 C10 C9 -33.1(6) .
C24 C20 C10 C9 142.9(4) .
C9 C10 C11 C12 0.6(7) .
C20 C10 C11 C12 179.1(4) .
C10 C11 C12 N2 0.4(7) .
C10 C11 C12 C13 -176.1(5) .
C18 C13 C12 N2 -138.9(5) .
C14 C13 C12 N2 36.8(7) .
C18 C13 C12 C11 37.8(7) .
C14 C13 C12 C11 -146.4(5) .
O3 C25 C26 C31 -8.2(7) .
O4 C25 C26 C31 171.0(4) .
O3 C25 C26 C27 171.0(4) .
O4 C25 C26 C27 -9.9(6) .
C31 C26 C27 C28 -0.5(7) .
C25 C26 C27 C28 -179.7(4) .
C26 C27 C28 C29 -0.4(8) .
C27 C28 C29 C30 1.4(7) .
C27 C28 C29 C32 -176.4(5) .
C28 C29 C30 C31 -1.6(7) .
C32 C29 C30 C31 176.1(4) .
C29 C30 C31 C26 0.7(7) .
C27 C26 C31 C30 0.4(7) .
C25 C26 C31 C30 179.6(4) .
C36 N4 C32 C33 -0.5(6) .
C36 N4 C32 C29 178.4(4) .
C34 C33 C32 N4 0.8(7) .
C34 C33 C32 C29 -178.0(4) .
C30 C29 C32 N4 -179.3(4) .
C28 C29 C32 N4 -1.7(6) .
C30 C29 C32 C33 -0.5(7) .
C28 C29 C32 C33 177.2(4) .
C9 C8 N2 C12 2.8(6) .
C5 C8 N2 C12 -175.4(4) .
C11 C12 N2 C8 -2.1(7) .
C13 C12 N2 C8 174.5(4) .
O2 C1 O1 Mn1 -7.3(5) .
C2 C1 O1 Mn1 171.7(3) .
O1 C1 O2 Mn1 6.6(4) .
C2 C1 O2 Mn1 -172.3(4) .
O4 C25 O3 Mn1 31.1(7) .
C26 C25 O3 Mn1 -149.8(3) .
C1 O1 Mn1 O7 -90.2(3) 1_654
C1 O1 Mn1 O6 179.0(3) 1_454
C1 O1 Mn1 O3 85.9(3) .
C1 O1 Mn1 N1 10.1(4) 2_645
C1 O1 Mn1 O2 3.8(2) .
C25 O3 Mn1 O7 171.1(7) 1_654
C25 O3 Mn1 O6 -87.6(4) 1_454
C25 O3 Mn1 O1 17.5(4) .
C25 O3 Mn1 N1 166.1(4) 2_645
C25 O3 Mn1 O2 73.3(4) .
C25 O3 Mn1 C1 45.8(4) .
C1 O2 Mn1 O7 86.8(3) 1_654
C1 O2 Mn1 O6 -18.4(5) 1_454
C1 O2 Mn1 O1 -3.9(2) .
C1 O2 Mn1 O3 -101.8(3) .
C1 O2 Mn1 N1 179.4(3) 2_645
O2 C1 Mn1 O7 -95.3(3) 1_654
O1 C1 Mn1 O7 91.5(3) 1_654
C2 C1 Mn1 O7 38.5(19) 1_654
O2 C1 Mn1 O6 171.8(2) 1_454
O1 C1 Mn1 O6 -1.4(3) 1_454
C2 C1 Mn1 O6 -54(2) 1_454
O2 C1 Mn1 O1 173.2(4) .
C2 C1 Mn1 O1 -52.9(18) .
O2 C1 Mn1 O3 77.6(3) .
O1 C1 Mn1 O3 -95.6(3) .
C2 C1 Mn1 O3 -148.5(19) .
O2 C1 Mn1 N1 -0.7(3) 2_645
O1 C1 Mn1 N1 -173.9(2) 2_645
C2 C1 Mn1 N1 133.2(19) 2_645
O1 C1 Mn1 O2 -173.2(4) .
C2 C1 Mn1 O2 134(2) .
