#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/68/7206837.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_7206837
loop_
_publ_author_name
'Wu, Hua'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Yang, Jin'
'Liu, Hai-Yan'
_publ_section_title
;
 Diverse topologies of six coordination polymers constructed from a
 tris(4-imidazolylphenyl)amine ligand and different carboxylates
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7121
_journal_paper_doi               10.1039/c1ce05889d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C35 H25 Mn N7 O4, H2 O'
_chemical_formula_sum            'C35 H27 Mn N7 O5'
_chemical_formula_weight         680.58
_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                 109.132(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3128(8)
_cell_length_b                   29.2377(18)
_cell_length_c                   10.1543(5)
_cell_measurement_reflns_used    5774
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      4.1
_cell_volume                     3173.1(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.1051
_diffrn_reflns_av_sigmaI/netI    0.1675
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20600
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0468
_reflns_number_gt                2726
_reflns_number_total             5774
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1ce05889d.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3173.1(3)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7206837
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
Mn1 Mn 0.89731(4) 0.524202(16) 0.63699(4) 0.02893(12) Uani 1 1 d .
C1 C 0.5224(3) 0.21700(10) 0.6897(3) 0.0333(8) Uani 1 1 d .
C2 C 0.5709(3) 0.21361(10) 0.5810(3) 0.0400(8) Uani 1 1 d .
H2 H 0.5468 0.2344 0.5077 0.048 Uiso 1 1 calc R
C3 C 0.6543(3) 0.17965(11) 0.5819(3) 0.0410(8) Uani 1 1 d .
H3 H 0.6884 0.1782 0.5102 0.049 Uiso 1 1 calc R
C4 C 0.6887(3) 0.14759(10) 0.6869(3) 0.0312(8) Uani 1 1 d .
C5 C 0.6404(3) 0.15041(10) 0.7938(3) 0.0364(8) Uani 1 1 d .
H5 H 0.6630 0.1289 0.8652 0.044 Uiso 1 1 calc R
C6 C 0.5581(3) 0.18514(10) 0.7960(3) 0.0370(8) Uani 1 1 d .
H6 H 0.5265 0.1871 0.8697 0.044 Uiso 1 1 calc R
C7 C 0.7853(3) 0.09425(11) 0.5616(3) 0.0563(10) Uani 1 1 d .
H7 H 0.7382 0.1022 0.4708 0.068 Uiso 1 1 calc R
C8 C 0.8786(3) 0.06358(12) 0.6004(3) 0.0554(10) Uani 1 1 d .
H8 H 0.9068 0.0464 0.5396 0.067 Uiso 1 1 calc R
C9 C 0.8588(3) 0.09069(10) 0.7874(3) 0.0365(8) Uani 1 1 d .
H9 H 0.8693 0.0962 0.8808 0.044 Uiso 1 1 calc R
C10 C 0.3323(3) 0.24659(11) 0.7301(3) 0.0359(8) Uani 1 1 d .
C11 C 0.2706(3) 0.20472(11) 0.7059(3) 0.0418(8) Uani 1 1 d .
H11 H 0.2969 0.1821 0.6574 0.050 Uiso 1 1 calc R
C12 C 0.1707(3) 0.19619(11) 0.7526(3) 0.0477(9) Uani 1 1 d .
H12 H 0.1307 0.1679 0.7363 0.057 Uiso 1 1 calc R
C13 C 0.1866(3) 0.27152(12) 0.8428(3) 0.0466(9) Uani 1 1 d .
H13 H 0.1572 0.2943 0.8879 0.056 Uiso 1 1 calc R
C14 C 0.1310(3) 0.22963(13) 0.8232(3) 0.0430(9) Uani 1 1 d .
C15 C 0.2866(3) 0.28048(11) 0.7961(3) 0.0426(9) Uani 1 1 d .
H15 H 0.3232 0.3093 0.8092 0.051 Uiso 1 1 calc R
C16 C -0.1085(4) 0.22648(17) 0.9811(4) 0.0767(13) Uani 1 1 d .
H16 H -0.1724 0.2385 1.0094 0.092 Uiso 1 1 calc R
C17 C 0.0248(3) 0.18091(14) 0.9503(4) 0.0650(11) Uani 1 1 d .
H17 H 0.0740 0.1552 0.9535 0.078 Uiso 1 1 calc R
C18 C -0.0493(3) 0.25011(14) 0.9033(4) 0.0727(12) Uani 1 1 d .
H18 H -0.0633 0.2801 0.8718 0.087 Uiso 1 1 calc R
C19 C 0.4761(3) 0.29817(11) 0.6608(3) 0.0335(7) Uani 1 1 d .
C20 C 0.6006(3) 0.31085(11) 0.7085(3) 0.0392(8) Uani 1 1 d .
H20 H 0.6596 0.2909 0.7650 0.047 Uiso 1 1 calc R
C21 C 0.6388(3) 0.35246(11) 0.6736(3) 0.0383(8) Uani 1 1 d .
H21 H 0.7232 0.3601 0.7049 0.046 Uiso 1 1 calc RD
C22 C 0.5515(3) 0.38294(10) 0.5920(2) 0.0297(7) Uani 1 1 d .
C23 C 0.4261(3) 0.37142(11) 0.5457(2) 0.0322(8) Uani 1 1 d .
H23 H 0.3670 0.3920 0.4922 0.039 Uiso 1 1 calc R
C24 C 0.3889(3) 0.32898(10) 0.5797(2) 0.0339(8) Uani 1 1 d .
H24 H 0.3046 0.3211 0.5477 0.041 Uiso 1 1 calc R
C25 C 0.5416(3) 0.44904(11) 0.4299(3) 0.0394(8) Uani 1 1 d .
H25 H 0.4653 0.4431 0.3613 0.047 Uiso 1 1 calc R
C26 C 0.6228(3) 0.48284(11) 0.4295(3) 0.0423(8) Uani 1 1 d .
H26 H 0.6115 0.5042 0.3584 0.051 Uiso 1 1 calc R
C27 C 0.7020(3) 0.44650(11) 0.6172(3) 0.0430(9) Uani 1 1 d .
H27 H 0.7563 0.4373 0.7036 0.052 Uiso 1 1 calc R
C28 C 0.8137(3) 0.56523(10) 0.2070(2) 0.0294(7) Uani 1 1 d .
C29 C 0.7031(3) 0.58821(10) 0.1844(3) 0.0431(9) Uani 1 1 d .
H30 H 0.6777 0.5959 0.2599 0.052 Uiso 1 1 calc R
C30 C 0.6289(3) 0.60018(11) 0.0516(3) 0.0540(10) Uani 1 1 d .
H31 H 0.5542 0.6158 0.0377 0.065 Uiso 1 1 calc R
C31 C 0.6665(3) 0.58868(10) -0.0603(3) 0.0461(9) Uani 1 1 d .
H32 H 0.6185 0.5977 -0.1497 0.055 Uiso 1 1 calc R
C32 C 0.7746(3) 0.56400(10) -0.0410(2) 0.0296(7) Uani 1 1 d .
C33 C 0.8493(2) 0.55244(9) 0.0933(2) 0.0297(7) Uani 1 1 d .
H33 H 0.9231 0.5362 0.1072 0.036 Uiso 1 1 calc R
C34 C 0.8940(3) 0.55262(10) 0.3529(2) 0.0298(7) Uani 1 1 d .
C35 C 0.8125(3) 0.54938(11) -0.1637(3) 0.0332(8) Uani 1 1 d .
N1 N 0.4398(2) 0.25376(9) 0.6907(2) 0.0368(7) Uani 1 1 d .
N2 N 0.5940(2) 0.42529(8) 0.5515(2) 0.0327(6) Uani 1 1 d .
N3 N 0.7237(2) 0.48123(9) 0.5482(2) 0.0387(6) Uani 1 1 d .
N4 N 0.0347(3) 0.21956(11) 0.8828(3) 0.0542(8) Uani 1 1 d .
N5 N -0.0616(3) 0.18305(13) 1.0115(3) 0.0770(10) Uani 1 1 d .
N6 N 0.7728(2) 0.11155(8) 0.6812(2) 0.0357(7) Uani 1 1 d .
N7 N 0.9266(2) 0.06140(8) 0.74411(19) 0.0372(7) Uani 1 1 d .
O1 O 0.77844(17) 0.57355(7) -0.27281(16) 0.0419(6) Uani 1 1 d .
O2 O 0.87581(17) 0.51343(7) -0.15360(15) 0.0338(5) Uani 1 1 d .
O3 O 1.00013(18) 0.53602(7) 0.37154(15) 0.0411(6) Uani 1 1 d .
O4 O 0.85010(17) 0.56104(7) 0.44853(15) 0.0448(6) Uani 1 1 d .
O1W O 0.9422(3) 0.35988(11) 0.7688(3) 0.1058(10) Uani 1 1 d D
H1WA H 0.900(3) 0.3700(15) 0.679(2) 0.159 Uiso 1 1 d D
H1WB H 1.000(3) 0.3460(14) 0.743(4) 0.159 Uiso 1 1 d 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
O4 Mn1 O3 111.45(7) . 3_766
O4 Mn1 O2 149.33(7) . 1_556
O3 Mn1 O2 98.78(7) 3_766 1_556
O4 Mn1 N7 99.04(8) . 2_756
O3 Mn1 N7 91.34(8) 3_766 2_756
O2 Mn1 N7 84.88(7) 1_556 2_756
O4 Mn1 N3 89.61(8) . .
O3 Mn1 N3 86.43(8) 3_766 .
O2 Mn1 N3 87.13(7) 1_556 .
N7 Mn1 N3 171.29(8) 2_756 .
O4 Mn1 O1 91.89(7) . 1_556
O3 Mn1 O1 155.91(6) 3_766 1_556
O2 Mn1 O1 57.53(6) 1_556 1_556
N7 Mn1 O1 90.75(8) 2_756 1_556
N3 Mn1 O1 87.90(8) . 1_556
O4 Mn1 C35 120.76(9) . 1_556
O3 Mn1 C35 127.48(9) 3_766 1_556
O2 Mn1 C35 28.72(7) 1_556 1_556
N7 Mn1 C35 86.17(8) 2_756 1_556
N3 Mn1 C35 88.51(8) . 1_556
O1 Mn1 C35 28.86(7) 1_556 1_556
C6 C1 C2 118.8(3) . .
C6 C1 N1 121.8(2) . .
C2 C1 N1 119.4(3) . .
C3 C2 C1 119.9(3) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 121.3(3) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 119.2(3) . .
C5 C4 N6 121.2(3) . .
C3 C4 N6 119.5(3) . .
C4 C5 C6 120.2(3) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C1 120.5(3) . .
C5 C6 H6 119.7 . .
C1 C6 H6 119.7 . .
C8 C7 N6 106.7(2) . .
C8 C7 H7 126.7 . .
N6 C7 H7 126.7 . .
C7 C8 N7 109.9(3) . .
C7 C8 H8 125.1 . .
N7 C8 H8 125.1 . .
N7 C9 N6 112.1(2) . .
N7 C9 H9 124.0 . .
N6 C9 H9 123.9 . .
C15 C10 C11 118.0(3) . .
C15 C10 N1 121.5(3) . .
C11 C10 N1 120.6(3) . .
C12 C11 C10 121.1(3) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C14 C12 C11 119.6(3) . .
C14 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C14 C13 C15 120.6(3) . .
C14 C13 H13 119.7 . .
C15 C13 H13 119.7 . .
C13 C14 C12 120.2(3) . .
C13 C14 N4 120.0(3) . .
C12 C14 N4 119.7(3) . .
C10 C15 C13 120.3(3) . .
C10 C15 H15 119.8 . .
C13 C15 H15 119.8 . .
C18 C16 N5 111.7(3) . .
C18 C16 H16 124.2 . .
N5 C16 H16 124.2 . .
N5 C17 N4 113.5(4) . .
N5 C17 H17 123.2 . .
N4 C17 H17 123.2 . .
N4 C18 C16 104.6(4) . .
N4 C18 H18 127.7 . .
C16 C18 H18 127.7 . .
C20 C19 C24 118.5(3) . .
C20 C19 N1 120.1(3) . .
C24 C19 N1 121.3(3) . .
C21 C20 C19 121.2(3) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C20 C21 C22 120.0(3) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 119.8(3) . .
C23 C22 N2 121.0(3) . .
C21 C22 N2 119.1(3) . .
C22 C23 C24 119.6(3) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C19 C24 C23 120.8(3) . .
C19 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C26 C25 N2 106.2(3) . .
C26 C25 H25 126.9 . .
N2 C25 H25 126.9 . .
C25 C26 N3 110.2(3) . .
C25 C26 H26 124.9 . .
N3 C26 H26 124.9 . .
N3 C27 N2 113.3(2) . .
N3 C27 H27 123.3 . .
N2 C27 H27 123.3 . .
C29 C28 C33 119.2(2) . .
C29 C28 C34 120.4(2) . .
C33 C28 C34 120.3(3) . .
C28 C29 C30 121.2(2) . .
C28 C29 H30 119.4 . .
C30 C29 H30 119.4 . .
C29 C30 C31 119.3(3) . .
C29 C30 H31 120.3 . .
C31 C30 H31 120.3 . .
C32 C31 C30 120.6(2) . .
C32 C31 H32 119.7 . .
C30 C31 H32 119.7 . .
C31 C32 C33 119.6(2) . .
C31 C32 C35 120.7(2) . .
C33 C32 C35 119.7(3) . .
C32 C33 C28 120.0(3) . .
C32 C33 H33 120.0 . .
C28 C33 H33 120.0 . .
O3 C34 O4 124.4(2) . .
O3 C34 C28 118.8(2) . .
O4 C34 C28 116.8(3) . .
O2 C35 O1 122.8(2) . .
O2 C35 C32 118.6(3) . .
O1 C35 C32 118.6(3) . .
O2 C35 Mn1 58.91(13) . 1_554
O1 C35 Mn1 64.04(13) . 1_554
C32 C35 Mn1 175.31(19) . 1_554
C10 N1 C19 122.0(3) . .
C10 N1 C1 121.1(3) . .
C19 N1 C1 116.8(2) . .
C27 N2 C25 105.6(2) . .
C27 N2 C22 126.4(2) . .
C25 N2 C22 127.4(2) . .
C27 N3 C26 104.6(2) . .
C27 N3 Mn1 120.81(19) . .
C26 N3 Mn1 134.6(2) . .
C17 N4 C18 107.0(3) . .
C17 N4 C14 126.0(3) . .
C18 N4 C14 126.1(3) . .
C17 N5 C16 103.2(3) . .
C9 N6 C7 106.7(2) . .
C9 N6 C4 128.3(2) . .
C7 N6 C4 124.9(2) . .
C9 N7 C8 104.6(2) . .
C9 N7 Mn1 130.32(18) . 2_746
C8 N7 Mn1 124.27(19) . 2_746
C35 O1 Mn1 87.10(16) . 1_554
C35 O2 Mn1 92.37(15) . 1_554
C34 O3 Mn1 145.6(2) . 3_766
C34 O4 Mn1 123.88(18) . .
H1WA O1W H1WB 93(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 2.1065(16) .
Mn1 O3 2.126(2) 3_766
Mn1 O2 2.2402(15) 1_556
Mn1 N7 2.243(2) 2_756
Mn1 N3 2.256(2) .
Mn1 O1 2.3530(18) 1_556
Mn1 C35 2.614(3) 1_556
C1 C6 1.382(3) .
C1 C2 1.388(3) .
C1 N1 1.427(3) .
C2 C3 1.368(3) .
C2 H2 0.9300 .
C3 C4 1.376(3) .
C3 H3 0.9300 .
C4 C5 1.369(3) .
C4 N6 1.433(3) .
C5 C6 1.383(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.342(4) .
C7 N6 1.365(3) .
C7 H7 0.9300 .
C8 N7 1.382(3) .
C8 H8 0.9300 .
C9 N7 1.318(3) .
C9 N6 1.339(3) .
C9 H9 0.9300 .
C10 C15 1.388(4) .
C10 C11 1.391(4) .
C10 N1 1.414(3) .
C11 C12 1.385(4) .
C11 H11 0.9300 .
C12 C14 1.372(4) .
C12 H12 0.9300 .
C13 C14 1.361(4) .
C13 C15 1.388(4) .
C13 H13 0.9300 .
C14 N4 1.439(4) .
C15 H15 0.9300 .
C16 C18 1.376(4) .
C16 N5 1.372(4) .
C16 H16 0.9300 .
C17 N5 1.320(4) .
C17 N4 1.346(4) .
C17 H17 0.9300 .
C18 N4 1.370(4) .
C18 H18 0.9300 .
C19 C20 1.382(4) .
C19 C24 1.389(3) .
C19 N1 1.424(3) .
C20 C21 1.376(4) .
C20 H20 0.9300 .
C21 C22 1.386(3) .
C21 H21 0.9300 .
C22 C23 1.382(3) .
C22 N2 1.436(3) .
C23 C24 1.390(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.350(4) .
C25 N2 1.371(3) .
C25 H25 0.9300 .
C26 N3 1.362(3) .
C26 H26 0.9300 .
C27 N3 1.302(3) .
C27 N2 1.337(3) .
C27 H27 0.9300 .
C28 C29 1.372(3) .
C28 C33 1.392(3) .
C28 C34 1.508(3) .
C29 C30 1.379(3) .
C29 H30 0.9300 .
C30 C31 1.380(3) .
C30 H31 0.9300 .
C31 C32 1.377(3) .
C31 H32 0.9300 .
C32 C33 1.390(3) .
C32 C35 1.507(3) .
C33 H33 0.9300 .
C34 O3 1.251(3) .
C34 O4 1.251(3) .
C35 O2 1.257(3) .
C35 O1 1.263(3) .
C35 Mn1 2.614(3) 1_554
N7 Mn1 2.243(2) 2_746
O1 Mn1 2.3530(18) 1_554
O2 Mn1 2.2402(15) 1_554
O3 Mn1 2.126(2) 3_766
O1W H1WA 0.933(17) .
O1W H1WB 0.877(18) .
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
C6 C1 C2 C3 -1.1(4) . .
N1 C1 C2 C3 177.2(3) . .
C1 C2 C3 C4 2.0(4) . .
C2 C3 C4 C5 -1.4(4) . .
C2 C3 C4 N6 177.7(3) . .
C3 C4 C5 C6 -0.1(4) . .
N6 C4 C5 C6 -179.1(3) . .
C4 C5 C6 C1 0.9(5) . .
C2 C1 C6 C5 -0.3(4) . .
N1 C1 C6 C5 -178.6(3) . .
N6 C7 C8 N7 -0.5(4) . .
C15 C10 C11 C12 -3.4(4) . .
N1 C10 C11 C12 175.4(2) . .
C10 C11 C12 C14 0.5(4) . .
C15 C13 C14 C12 -2.2(4) . .
C15 C13 C14 N4 174.5(3) . .
C11 C12 C14 C13 2.3(4) . .
C11 C12 C14 N4 -174.4(3) . .
C11 C10 C15 C13 3.5(4) . .
N1 C10 C15 C13 -175.3(2) . .
C14 C13 C15 C10 -0.7(4) . .
N5 C16 C18 N4 1.5(4) . .
C24 C19 C20 C21 -1.8(4) . .
N1 C19 C20 C21 175.9(2) . .
C19 C20 C21 C22 1.4(4) . .
C20 C21 C22 C23 0.0(4) . .
C20 C21 C22 N2 -177.2(2) . .
C21 C22 C23 C24 -1.1(4) . .
N2 C22 C23 C24 176.0(2) . .
C20 C19 C24 C23 0.7(4) . .
N1 C19 C24 C23 -177.0(2) . .
C22 C23 C24 C19 0.7(4) . .
N2 C25 C26 N3 -0.7(3) . .
C33 C28 C29 C30 -2.2(5) . .
C34 C28 C29 C30 179.7(3) . .
C28 C29 C30 C31 0.2(5) . .
C29 C30 C31 C32 2.5(5) . .
C30 C31 C32 C33 -3.0(5) . .
C30 C31 C32 C35 176.9(3) . .
C31 C32 C33 C28 1.0(4) . .
C35 C32 C33 C28 -179.0(3) . .
C29 C28 C33 C32 1.6(4) . .
C34 C28 C33 C32 179.7(3) . .
C29 C28 C34 O3 -172.6(3) . .
C33 C28 C34 O3 9.4(4) . .
C29 C28 C34 O4 5.2(4) . .
C33 C28 C34 O4 -172.8(3) . .
C31 C32 C35 O2 -151.1(3) . .
C33 C32 C35 O2 28.9(4) . .
C31 C32 C35 O1 28.3(4) . .
C33 C32 C35 O1 -151.7(3) . .
C31 C32 C35 Mn1 152(3) . 1_554
C33 C32 C35 Mn1 -28(3) . 1_554
C15 C10 N1 C19 -26.9(4) . .
C11 C10 N1 C19 154.4(3) . .
C15 C10 N1 C1 148.2(3) . .
C11 C10 N1 C1 -30.6(4) . .
C20 C19 N1 C10 138.2(3) . .
C24 C19 N1 C10 -44.2(4) . .
C20 C19 N1 C1 -37.1(3) . .
C24 C19 N1 C1 140.6(2) . .
C6 C1 N1 C10 -42.8(4) . .
C2 C1 N1 C10 138.8(3) . .
C6 C1 N1 C19 132.5(3) . .
C2 C1 N1 C19 -45.8(3) . .
N3 C27 N2 C25 -0.6(3) . .
N3 C27 N2 C22 171.7(2) . .
C26 C25 N2 C27 0.8(3) . .
C26 C25 N2 C22 -171.4(2) . .
C23 C22 N2 C27 159.3(3) . .
C21 C22 N2 C27 -23.6(4) . .
C23 C22 N2 C25 -30.1(4) . .
C21 C22 N2 C25 147.1(3) . .
N2 C27 N3 C26 0.1(3) . .
N2 C27 N3 Mn1 178.60(17) . .
C25 C26 N3 C27 0.4(3) . .
C25 C26 N3 Mn1 -177.78(19) . .
O4 Mn1 N3 C27 174.4(2) . .
O3 Mn1 N3 C27 62.9(2) 3_766 .
O2 Mn1 N3 C27 -36.1(2) 1_556 .
N7 Mn1 N3 C27 -12.5(7) 2_756 .
O1 Mn1 N3 C27 -93.7(2) 1_556 .
C35 Mn1 N3 C27 -64.8(2) 1_556 .
O4 Mn1 N3 C26 -7.6(3) . .
O3 Mn1 N3 C26 -119.2(3) 3_766 .
O2 Mn1 N3 C26 141.8(3) 1_556 .
N7 Mn1 N3 C26 165.5(5) 2_756 .
O1 Mn1 N3 C26 84.3(3) 1_556 .
C35 Mn1 N3 C26 113.1(3) 1_556 .
N5 C17 N4 C18 1.5(4) . .
N5 C17 N4 C14 171.0(3) . .
C16 C18 N4 C17 -1.7(4) . .
C16 C18 N4 C14 -171.2(3) . .
C13 C14 N4 C17 -135.4(3) . .
C12 C14 N4 C17 41.3(4) . .
C13 C14 N4 C18 32.1(4) . .
C12 C14 N4 C18 -151.2(3) . .
N4 C17 N5 C16 -0.6(4) . .
C18 C16 N5 C17 -0.6(4) . .
N7 C9 N6 C7 0.6(4) . .
N7 C9 N6 C4 -175.0(3) . .
C8 C7 N6 C9 -0.1(4) . .
C8 C7 N6 C4 175.8(3) . .
C5 C4 N6 C9 -33.6(5) . .
C3 C4 N6 C9 147.3(3) . .
C5 C4 N6 C7 151.5(3) . .
C3 C4 N6 C7 -27.6(4) . .
N6 C9 N7 C8 -0.9(3) . .
N6 C9 N7 Mn1 168.94(19) . 2_746
C7 C8 N7 C9 0.8(4) . .
C7 C8 N7 Mn1 -169.8(2) . 2_746
O2 C35 O1 Mn1 -5.0(3) . 1_554
C32 C35 O1 Mn1 175.7(2) . 1_554
O1 C35 O2 Mn1 5.2(3) . 1_554
C32 C35 O2 Mn1 -175.4(2) . 1_554
O4 C34 O3 Mn1 101.1(3) . 3_766
C28 C34 O3 Mn1 -81.3(4) . 3_766
O3 C34 O4 Mn1 -29.7(4) . .
C28 C34 O4 Mn1 152.65(18) . .
O3 Mn1 O4 C34 -10.8(2) 3_766 .
O2 Mn1 O4 C34 179.45(19) 1_556 .
N7 Mn1 O4 C34 84.2(2) 2_756 .
N3 Mn1 O4 C34 -96.8(2) . .
O1 Mn1 O4 C34 175.3(2) 1_556 .
C35 Mn1 O4 C34 175.1(2) 1_556 .
