#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:01:27 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179609 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/73/4507306.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_4507306
loop_
_publ_author_name
'Zhang, Xiutang'
'Fan, Liming'
'Sun, Zhong'
'Zhang, Wei'
'Li, Dacheng'
'Dou, Jianmin'
'Han, Lei'
_publ_section_title
;
 Syntheses, Structures, and Properties of a Series of Multidimensional
 Metal--Organic Polymers Based on
 3,3′,5,5′-Biphenyltetracarboxylic Acid and N-Donor
 Ancillary Ligands
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              792
_journal_paper_doi               10.1021/cg301502u
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C52 H32 Mn2 N10 O8'
_chemical_formula_sum            'C52 H32 Mn2 N10 O8'
_chemical_formula_weight         1034.76
_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                92.379(8)
_cell_angle_beta                 109.668(7)
_cell_angle_gamma                110.955(8)
_cell_formula_units_Z            2
_cell_length_a                   14.787(7)
_cell_length_b                   15.571(7)
_cell_length_c                   16.424(7)
_cell_measurement_reflns_used    11214
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.91
_cell_volume                     3269(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15767
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.9496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11214
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0673
_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)+(0.0720P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                5236
_reflns_number_total             11214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301502u_si_006.cif
_cod_data_source_block           p
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507306
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
Mn1 Mn 0.83424(6) 1.25301(6) 0.32302(5) 0.0329(2) Uani 1 1 d .
Mn2 Mn 0.66321(6) 0.66982(6) -0.25269(5) 0.0329(2) Uani 1 1 d .
C1 C 0.9000(5) 1.3902(5) 0.5013(4) 0.068(2) Uani 1 1 d .
H1 H 0.8345 1.3924 0.4765 0.082 Uiso 1 1 calc R
C2 C 0.9613(5) 1.4374(5) 0.5861(4) 0.068(2) Uani 1 1 d .
H2 H 0.9372 1.4694 0.6171 0.082 Uiso 1 1 calc R
C3 C 1.0574(6) 1.4365(6) 0.6232(5) 0.086(3) Uani 1 1 d .
H3 H 1.1009 1.4691 0.6800 0.103 Uiso 1 1 calc R
C4 C 1.0901(5) 1.3876(5) 0.5773(4) 0.065(2) Uani 1 1 d .
H4 H 1.1563 1.3869 0.6023 0.078 Uiso 1 1 calc R
C5 C 1.0246(4) 1.3392(4) 0.4935(4) 0.0453(15) Uani 1 1 d .
C6 C 1.0507(4) 1.2848(4) 0.4399(4) 0.0441(15) Uani 1 1 d .
C7 C 1.0309(4) 1.1877(4) 0.3305(3) 0.0385(14) Uani 1 1 d .
C8 C 0.9906(4) 1.1223(4) 0.2509(4) 0.0412(14) Uani 1 1 d .
C9 C 0.9964(4) 1.0371(4) 0.2516(4) 0.0534(17) Uani 1 1 d .
H9 H 1.0312 1.0233 0.3047 0.064 Uiso 1 1 calc R
C10 C 0.9529(5) 0.9709(5) 0.1766(4) 0.0605(18) Uani 1 1 d .
H10 H 0.9550 0.9122 0.1801 0.073 Uiso 1 1 calc R
C11 C 0.9054(4) 0.9911(4) 0.0948(4) 0.0447(15) Uani 1 1 d .
C12 C 0.9026(4) 1.0776(4) 0.0937(4) 0.0498(16) Uani 1 1 d .
H12 H 0.8705 1.0923 0.0401 0.060 Uiso 1 1 calc R
C13 C 0.9455(4) 1.1440(4) 0.1687(4) 0.0497(16) Uani 1 1 d .
H13 H 0.9446 1.2031 0.1651 0.060 Uiso 1 1 calc R
C14 C 0.7516(4) 0.7599(4) -0.0596(4) 0.0525(17) Uani 1 1 d .
H14 H 0.7158 0.6983 -0.0561 0.063 Uiso 1 1 calc R
C15 C 0.8023(4) 0.8262(4) 0.0168(4) 0.0518(16) Uani 1 1 d .
H15 H 0.8011 0.8082 0.0699 0.062 Uiso 1 1 calc R
C16 C 0.8548(4) 0.9190(4) 0.0149(4) 0.0472(16) Uani 1 1 d .
C17 C 0.8578(4) 0.9421(4) -0.0657(4) 0.0499(16) Uani 1 1 d .
H17 H 0.8928 1.0032 -0.0710 0.060 Uiso 1 1 calc R
C18 C 0.8054(4) 0.8683(5) -0.1381(4) 0.0531(17) Uani 1 1 d .
H18 H 0.8095 0.8839 -0.1912 0.064 Uiso 1 1 calc R
C19 C 0.5938(5) 0.4896(5) -0.3944(4) 0.063(2) Uani 1 1 d .
H19 H 0.6626 0.5143 -0.3909 0.075 Uiso 1 1 calc R
C20 C 0.5292(6) 0.4044(5) -0.4482(5) 0.078(2) Uani 1 1 d .
H20 H 0.5530 0.3742 -0.4812 0.094 Uiso 1 1 calc R
C21 C 0.4282(6) 0.3649(6) -0.4520(5) 0.094(3) Uani 1 1 d .
H21 H 0.3818 0.3079 -0.4889 0.112 Uiso 1 1 calc R
C22 C 0.3971(5) 0.4101(5) -0.4014(4) 0.072(2) Uani 1 1 d .
H22 H 0.3294 0.3838 -0.4024 0.086 Uiso 1 1 calc R
C23 C 0.4656(4) 0.4944(4) -0.3489(4) 0.0513(17) Uani 1 1 d .
C24 C 0.4402(4) 0.5490(4) -0.2913(4) 0.0424(15) Uani 1 1 d .
C25 C 0.4613(4) 0.6561(4) -0.1936(4) 0.0429(15) Uani 1 1 d .
C26 C 0.5049(4) 0.7403(4) -0.1260(4) 0.0436(15) Uani 1 1 d .
C27 C 0.5534(4) 0.8268(4) -0.1411(4) 0.0464(15) Uani 1 1 d .
H27 H 0.5580 0.8339 -0.1957 0.056 Uiso 1 1 calc R
C28 C 0.5959(4) 0.9044(4) -0.0752(4) 0.0489(16) Uani 1 1 d .
H28 H 0.6300 0.9631 -0.0859 0.059 Uiso 1 1 calc R
C29 C 0.5888(4) 0.8965(4) 0.0051(4) 0.0458(15) Uani 1 1 d .
C30 C 0.5377(5) 0.8077(4) 0.0196(4) 0.0577(18) Uani 1 1 d .
H30 H 0.5331 0.8007 0.0742 0.069 Uiso 1 1 calc R
C31 C 0.4936(5) 0.7297(5) -0.0462(4) 0.0553(17) Uani 1 1 d .
H31 H 0.4569 0.6710 -0.0370 0.066 Uiso 1 1 calc R
C32 C 0.7391(4) 1.0500(5) 0.2274(4) 0.0526(17) Uani 1 1 d .
H32 H 0.7715 1.0420 0.2842 0.063 Uiso 1 1 calc R
C33 C 0.6887(5) 0.9717(4) 0.1628(4) 0.0540(17) Uani 1 1 d .
H33 H 0.6871 0.9141 0.1772 0.065 Uiso 1 1 calc R
C34 C 0.6403(4) 0.9777(4) 0.0764(4) 0.0451(15) Uani 1 1 d .
C35 C 0.6428(4) 1.0671(4) 0.0613(4) 0.0517(17) Uani 1 1 d .
H35 H 0.6103 1.0762 0.0051 0.062 Uiso 1 1 calc R
C36 C 0.6942(4) 1.1401(5) 0.1314(4) 0.0524(17) Uani 1 1 d .
H36 H 0.6931 1.1975 0.1187 0.063 Uiso 1 1 calc R
C37 C 0.6858(4) 1.1935(4) 0.3763(4) 0.0401(14) Uani 1 1 d .
C38 C 0.5954(4) 1.1529(4) 0.4047(4) 0.0420(14) Uani 1 1 d .
C39 C 0.5879(4) 1.0799(4) 0.4507(4) 0.0540(17) Uani 1 1 d .
H39 H 0.6412 1.0581 0.4659 0.065 Uiso 1 1 calc R
C40 C 0.5024(4) 1.0381(4) 0.4748(4) 0.0514(17) Uani 1 1 d .
C41 C 0.4231(4) 1.0718(4) 0.4485(4) 0.0496(16) Uani 1 1 d .
H41 H 0.3639 1.0439 0.4618 0.060 Uiso 1 1 calc R
C42 C 0.4299(4) 1.1436(4) 0.4046(4) 0.0421(15) Uani 1 1 d .
C43 C 0.5164(4) 1.1858(4) 0.3810(3) 0.0396(14) Uani 1 1 d .
H43 H 0.5205 1.2349 0.3502 0.047 Uiso 1 1 calc R
C44 C 0.3431(4) 1.1801(4) 0.3769(4) 0.0419(14) Uani 1 1 d .
C45 C 0.8061(4) 0.6100(4) -0.1975(4) 0.0453(15) Uani 1 1 d .
C46 C 0.8966(4) 0.5815(4) -0.1568(3) 0.0416(15) Uani 1 1 d .
C47 C 0.9064(4) 0.5403(4) -0.0824(4) 0.0483(16) Uani 1 1 d .
H47 H 0.8541 0.5265 -0.0597 0.058 Uiso 1 1 calc R
C48 C 0.9922(4) 0.5196(4) -0.0419(3) 0.0477(16) Uani 1 1 d .
C49 C 1.0698(4) 0.5420(4) -0.0774(3) 0.0450(15) Uani 1 1 d .
H49 H 1.1287 0.5292 -0.0508 0.054 Uiso 1 1 calc R
C50 C 1.0605(4) 0.5831(4) -0.1519(3) 0.0392(14) Uani 1 1 d .
C51 C 0.9734(4) 0.6017(4) -0.1923(3) 0.0398(14) Uani 1 1 d .
H51 H 0.9660 0.6277 -0.2429 0.048 Uiso 1 1 calc R
C52 C 1.1452(5) 0.6069(4) -0.1883(4) 0.0433(15) Uani 1 1 d .
N2 N 0.9802(3) 1.2344(3) 0.3570(3) 0.0429(12) Uani 1 1 d .
N5 N 0.7508(4) 0.7793(4) -0.1403(4) 0.0529(13) Uani 1 1 d U
N10 N 0.7466(3) 1.1396(4) 0.2169(3) 0.0459(12) Uani 1 1 d U
N7 N 0.5126(3) 0.6315(3) -0.2381(3) 0.0397(12) Uani 1 1 d .
N1 N 0.9273(3) 1.3406(3) 0.4510(3) 0.0510(13) Uani 1 1 d U
N6 N 0.5661(4) 0.5412(4) -0.3456(3) 0.0549(14) Uani 1 1 d U
N8 N 0.3488(3) 0.5206(3) -0.2822(3) 0.0502(13) Uani 1 1 d .
N9 N 0.3670(3) 0.5899(3) -0.2194(3) 0.0474(13) Uani 1 1 d .
H9A H 0.3213 0.5907 -0.1983 0.057 Uiso 1 1 calc R
N4 N 1.1230(4) 1.2083(3) 0.3944(3) 0.0530(14) Uani 1 1 d .
H4A H 1.1672 1.1853 0.3919 0.064 Uiso 1 1 calc R
N3 N 1.1398(4) 1.2706(4) 0.4652(3) 0.0551(14) Uani 1 1 d .
O1 O 0.7553(3) 1.1595(3) 0.3960(2) 0.0490(10) Uani 1 1 d .
O2 O 0.6897(3) 1.2574(3) 0.3330(2) 0.0496(10) Uani 1 1 d .
O3 O 0.3551(3) 1.2461(3) 0.3379(3) 0.0605(12) Uani 1 1 d .
O4 O 0.2660(3) 1.1406(3) 0.3980(3) 0.0719(14) Uani 1 1 d .
O5 O 0.7328(3) 0.5866(3) -0.1679(2) 0.0512(11) Uani 1 1 d .
O6 O 0.8056(3) 0.6573(3) -0.2566(2) 0.0505(11) Uani 1 1 d .
O7 O 1.2213(3) 0.5849(4) -0.1533(3) 0.0747(15) Uani 1 1 d .
O8 O 1.1357(3) 0.6494(3) -0.2517(2) 0.0535(11) 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
O8 Mn1 N10 96.38(18) 2_775 .
O8 Mn1 N1 97.82(18) 2_775 .
N10 Mn1 N1 164.97(19) . .
O8 Mn1 N2 97.28(18) 2_775 .
N10 Mn1 N2 96.27(17) . .
N1 Mn1 N2 77.06(16) . .
O8 Mn1 O1 159.88(16) 2_775 .
N10 Mn1 O1 84.96(17) . .
N1 Mn1 O1 83.42(16) . .
N2 Mn1 O1 102.54(16) . .
O8 Mn1 O2 100.01(16) 2_775 .
N10 Mn1 O2 91.49(15) . .
N1 Mn1 O2 90.89(15) . .
N2 Mn1 O2 160.13(16) . .
O1 Mn1 O2 59.87(14) . .
O8 Mn1 C37 129.56(18) 2_775 .
N10 Mn1 C37 87.49(18) . .
N1 Mn1 C37 87.28(18) . .
N2 Mn1 C37 132.39(19) . .
O1 Mn1 C37 30.32(15) . .
O2 Mn1 C37 29.56(15) . .
O3 Mn2 N5 94.96(19) 2_675 .
O3 Mn2 N6 96.34(19) 2_675 .
N5 Mn2 N6 167.47(19) . .
O3 Mn2 N7 98.00(17) 2_675 .
N5 Mn2 N7 96.38(16) . .
N6 Mn2 N7 76.73(16) . .
O3 Mn2 O5 159.99(16) 2_675 .
N5 Mn2 O5 84.84(17) . .
N6 Mn2 O5 86.37(17) . .
N7 Mn2 O5 101.91(16) . .
O3 Mn2 O6 100.07(16) 2_675 .
N5 Mn2 O6 92.18(16) . .
N6 Mn2 O6 91.14(16) . .
N7 Mn2 O6 159.23(17) . .
O5 Mn2 O6 59.99(14) . .
O3 Mn2 C45 129.56(19) 2_675 .
N5 Mn2 C45 87.18(18) . .
N6 Mn2 C45 89.76(18) . .
N7 Mn2 C45 131.92(19) . .
O5 Mn2 C45 30.45(16) . .
O6 Mn2 C45 29.58(15) . .
N1 C1 C2 125.3(6) . .
N1 C1 H1 117.4 . .
C2 C1 H1 117.4 . .
C3 C2 C1 118.6(6) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 119.7(6) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C5 119.6(6) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N1 C5 C4 123.2(5) . .
N1 C5 C6 112.6(5) . .
C4 C5 C6 124.1(6) . .
N3 C6 N2 112.9(5) . .
N3 C6 C5 125.1(5) . .
N2 C6 C5 121.8(5) . .
N4 C7 N2 108.5(5) . .
N4 C7 C8 124.6(5) . .
N2 C7 C8 126.7(5) . .
C9 C8 C13 117.4(5) . .
C9 C8 C7 121.2(6) . .
C13 C8 C7 121.4(5) . .
C8 C9 C10 122.3(6) . .
C8 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
C9 C10 C11 120.5(6) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 117.2(6) . .
C12 C11 C16 122.1(6) . .
C10 C11 C16 120.5(6) . .
C11 C12 C13 122.5(6) . .
C11 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C12 C13 C8 119.9(6) . .
C12 C13 H13 120.0 . .
C8 C13 H13 120.0 . .
N5 C14 C15 124.0(6) . .
N5 C14 H14 118.0 . .
C15 C14 H14 118.0 . .
C16 C15 C14 120.4(6) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 117.8(5) . .
C15 C16 C11 121.2(6) . .
C17 C16 C11 121.0(6) . .
C16 C17 C18 116.5(6) . .
C16 C17 H17 121.8 . .
C18 C17 H17 121.8 . .
N5 C18 C17 128.0(6) . .
N5 C18 H18 116.0 . .
C17 C18 H18 116.0 . .
N6 C19 C20 125.8(6) . .
N6 C19 H19 117.1 . .
C20 C19 H19 117.1 . .
C21 C20 C19 118.2(6) . .
C21 C20 H20 120.9 . .
C19 C20 H20 120.9 . .
C22 C21 C20 119.1(7) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C21 C22 C23 119.7(7) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C22 C23 N6 124.5(5) . .
C22 C23 C24 124.2(5) . .
N6 C23 C24 111.3(5) . .
N8 C24 N7 114.3(5) . .
N8 C24 C23 123.9(5) . .
N7 C24 C23 121.7(5) . .
N9 C25 N7 107.6(5) . .
N9 C25 C26 126.5(5) . .
N7 C25 C26 125.9(5) . .
C27 C26 C31 120.3(5) . .
C27 C26 C25 121.6(5) . .
C31 C26 C25 118.1(5) . .
C26 C27 C28 120.0(5) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 121.4(6) . .
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C28 C29 C30 118.2(5) . .
C28 C29 C34 121.0(6) . .
C30 C29 C34 120.6(5) . .
C31 C30 C29 120.9(6) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C26 C31 C30 119.0(6) . .
C26 C31 H31 120.5 . .
C30 C31 H31 120.5 . .
C33 C32 N10 126.6(6) . .
C33 C32 H32 116.7 . .
N10 C32 H32 116.7 . .
C32 C33 C34 120.4(6) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C33 C34 C35 115.8(6) . .
C33 C34 C29 122.1(6) . .
C35 C34 C29 122.1(6) . .
C36 C35 C34 118.6(6) . .
C36 C35 H35 120.7 . .
C34 C35 H35 120.7 . .
N10 C36 C35 128.4(6) . .
N10 C36 H36 115.8 . .
C35 C36 H36 115.8 . .
O2 C37 O1 122.1(5) . .
O2 C37 C38 119.4(5) . .
O1 C37 C38 118.4(5) . .
O2 C37 Mn1 61.9(3) . .
O1 C37 Mn1 60.3(3) . .
C38 C37 Mn1 176.8(4) . .
C39 C38 C43 119.8(5) . .
C39 C38 C37 120.5(5) . .
C43 C38 C37 119.7(5) . .
C38 C39 C40 121.8(5) . .
C38 C39 H39 119.1 . .
C40 C39 H39 119.1 . .
C39 C40 C41 117.0(5) . .
C39 C40 C40 120.6(6) . 2_676
C41 C40 C40 122.5(6) . 2_676
C42 C41 C40 121.8(5) . .
C42 C41 H41 119.1 . .
C40 C41 H41 119.1 . .
C41 C42 C43 120.9(5) . .
C41 C42 C44 121.3(5) . .
C43 C42 C44 117.8(5) . .
C38 C43 C42 118.7(6) . .
C38 C43 H43 120.7 . .
C42 C43 H43 120.7 . .
O3 C44 O4 125.7(6) . .
O3 C44 C42 117.7(6) . .
O4 C44 C42 116.7(6) . .
O6 C45 O5 121.5(5) . .
O6 C45 C46 120.0(5) . .
O5 C45 C46 118.4(6) . .
O6 C45 Mn2 61.0(3) . .
O5 C45 Mn2 60.6(3) . .
C46 C45 Mn2 174.6(4) . .
C51 C46 C47 120.3(5) . .
C51 C46 C45 118.7(5) . .
C47 C46 C45 121.0(5) . .
C48 C47 C46 121.1(5) . .
C48 C47 H47 119.5 . .
C46 C47 H47 119.5 . .
C47 C48 C49 118.0(5) . .
C47 C48 C48 122.0(6) . 2_765
C49 C48 C48 119.8(6) . 2_765
C50 C49 C48 121.2(5) . .
C50 C49 H49 119.4 . .
C48 C49 H49 119.4 . .
C51 C50 C49 119.9(5) . .
C51 C50 C52 119.9(5) . .
C49 C50 C52 120.2(5) . .
C50 C51 C46 119.5(5) . .
C50 C51 H51 120.3 . .
C46 C51 H51 120.3 . .
O8 C52 O7 124.0(6) . .
O8 C52 C50 117.1(6) . .
O7 C52 C50 118.8(6) . .
C7 N2 C6 103.9(4) . .
C7 N2 Mn1 144.6(4) . .
C6 N2 Mn1 111.4(3) . .
C18 N5 C14 113.3(6) . .
C18 N5 Mn2 127.5(4) . .
C14 N5 Mn2 119.2(4) . .
C36 N10 C32 110.1(5) . .
C36 N10 Mn1 128.6(4) . .
C32 N10 Mn1 121.3(4) . .
C25 N7 C24 103.5(4) . .
C25 N7 Mn2 144.5(4) . .
C24 N7 Mn2 111.9(3) . .
C1 N1 C5 113.6(5) . .
C1 N1 Mn1 129.0(4) . .
C5 N1 Mn1 116.9(4) . .
C19 N6 C23 112.4(5) . .
C19 N6 Mn2 128.7(4) . .
C23 N6 Mn2 118.1(3) . .
C24 N8 N9 101.2(4) . .
C25 N9 N8 113.4(4) . .
C25 N9 H9A 123.3 . .
N8 N9 H9A 123.3 . .
C7 N4 N3 112.2(4) . .
C7 N4 H4A 123.9 . .
N3 N4 H4A 123.9 . .
C6 N3 N4 102.5(4) . .
C37 O1 Mn1 89.4(3) . .
C37 O2 Mn1 88.6(3) . .
C44 O3 Mn2 164.6(4) . 2_675
C45 O5 Mn2 88.9(4) . .
C45 O6 Mn2 89.4(3) . .
C52 O8 Mn1 160.7(4) . 2_775
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O8 1.973(4) 2_775
Mn1 N10 2.104(5) .
Mn1 N1 2.155(5) .
Mn1 N2 2.168(4) .
Mn1 O1 2.188(4) .
Mn1 O2 2.223(4) .
Mn1 C37 2.519(5) .
Mn2 O3 1.973(4) 2_675
Mn2 N5 2.131(6) .
Mn2 N6 2.148(5) .
Mn2 N7 2.189(4) .
Mn2 O5 2.195(4) .
Mn2 O6 2.204(4) .
Mn2 C45 2.518(6) .
C1 N1 1.356(7) .
C1 C2 1.374(8) .
C1 H1 0.9300 .
C2 C3 1.350(9) .
C2 H2 0.9300 .
C3 C4 1.357(8) .
C3 H3 0.9300 .
C4 C5 1.377(7) .
C4 H4 0.9300 .
C5 N1 1.380(7) .
C5 C6 1.428(7) .
C6 N3 1.344(6) .
C6 N2 1.389(6) .
C7 N4 1.325(6) .
C7 N2 1.365(6) .
C7 C8 1.426(7) .
C8 C9 1.360(8) .
C8 C13 1.405(8) .
C9 C10 1.371(7) .
C9 H9 0.9300 .
C10 C11 1.397(8) .
C10 H10 0.9300 .
C11 C12 1.364(8) .
C11 C16 1.469(7) .
C12 C13 1.374(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 N5 1.369(7) .
C14 C15 1.382(7) .
C14 H14 0.9300 .
C15 C16 1.382(8) .
C15 H15 0.9300 .
C16 C17 1.397(8) .
C17 C18 1.402(7) .
C17 H17 0.9300 .
C18 N5 1.322(7) .
C18 H18 0.9300 .
C19 N6 1.364(7) .
C19 C20 1.371(8) .
C19 H19 0.9300 .
C20 C21 1.374(9) .
C20 H20 0.9300 .
C21 C22 1.357(8) .
C21 H21 0.9300 .
C22 C23 1.363(8) .
C22 H22 0.9300 .
C23 N6 1.383(7) .
C23 C24 1.469(7) .
C24 N8 1.326(6) .
C24 N7 1.362(6) .
C25 N9 1.314(6) .
C25 N7 1.347(6) .
C25 C26 1.469(7) .
C26 C27 1.358(8) .
C26 C31 1.386(7) .
C27 C28 1.384(7) .
C27 H27 0.9300 .
C28 C29 1.365(8) .
C28 H28 0.9300 .
C29 C30 1.393(8) .
C29 C34 1.462(7) .
C30 C31 1.386(7) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.371(7) .
C32 N10 1.382(7) .
C32 H32 0.9300 .
C33 C34 1.382(8) .
C33 H33 0.9300 .
C34 C35 1.413(8) .
C35 C36 1.370(7) .
C35 H35 0.9300 .
C36 N10 1.359(7) .
C36 H36 0.9300 .
C37 O2 1.243(6) .
C37 O1 1.272(6) .
C37 C38 1.497(7) .
C38 C39 1.383(7) .
C38 C43 1.386(7) .
C39 C40 1.396(7) .
C39 H39 0.9300 .
C40 C41 1.399(7) .
C40 C40 1.468(11) 2_676
C41 C42 1.347(7) .
C41 H41 0.9300 .
C42 C43 1.403(7) .
C42 C44 1.526(8) .
C43 H43 0.9300 .
C44 O3 1.225(6) .
C44 O4 1.257(7) .
C45 O6 1.243(7) .
C45 O5 1.276(6) .
C45 C46 1.510(8) .
C46 C51 1.391(7) .
C46 C47 1.392(7) .
C47 C48 1.378(7) .
C47 H47 0.9300 .
C48 C49 1.400(7) .
C48 C48 1.510(10) 2_765
C49 C50 1.392(7) .
C49 H49 0.9300 .
C50 C51 1.376(7) .
C50 C52 1.502(7) .
C51 H51 0.9300 .
C52 O8 1.252(6) .
C52 O7 1.253(7) .
N8 N9 1.346(6) .
N9 H9A 0.8600 .
N4 N3 1.377(6) .
N4 H4A 0.8600 .
O3 Mn2 1.973(4) 2_675
O8 Mn1 1.973(4) 2_775
