#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:12:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179831 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/27/7012741.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_7012741
loop_
_publ_author_name
'Albert Escuer'
'Franz A. Mautner'
'Núria Sanz'
'Ramon Vicente'
_publ_section_title
;
 Supramolecular systems built from phenylcyanamido ligands. Syntheses,
 crystal structures and magnetic properties
;
_journal_issue                   11
_journal_name_full               'Dalton Trans.'
_journal_page_first              2121
_journal_page_last               2125
_journal_paper_doi               10.1039/b300603d
_journal_year                    2003
_chemical_formula_sum            'C44 H32 Cl4 Mn2 N16 O2'
_chemical_formula_weight         1068.54
_chemical_name_common            (Mn(2,2'-bipym)(4-Cl-phenyl-NCN)2(H2O))2
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.365(4)
_cell_length_b                   20.646(8)
_cell_length_c                   26.163(9)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      5.1
_cell_volume                     4518(3)
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      88(2)
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       'Omega-scan; delta Omega: 1.05 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5245
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         '3  (2 0 0; 2 0 -2; 0 0 -4)'
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5245
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_obs          0.0569
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0810P)²+3.2257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1468
_refine_ls_wR_factor_obs         0.1393
_reflns_number_observed          4733
_reflns_number_total             5245
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b300603d.txt
_cod_data_source_block           ns215k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orhtorhombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+3.2257P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+3.2257P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4518.5(32)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7012741
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.54346(12) 0.97087(4) 0.23961(3) 0.0088(2) Uani 1 d . .
O1 O 0.3868(6) 0.9990(2) 0.3015(2) 0.0134(7) Uani 1 d D .
H1 H 0.3161 1.0256 0.2919 0.025(11) Uiso 1 d D .
H2 H 0.3426 0.9659 0.3146 0.025(11) Uiso 1 d D .
N1 N 0.5637(7) 0.8794(2) 0.2782(2) 0.0105(7) Uani 1 d . .
C1 C 0.6466(8) 0.8483(3) 0.3043(2) 0.0110(9) Uani 1 d . .
N2 N 0.7455(7) 0.8128(2) 0.3286(2) 0.0094(8) Uani 1 d . .
C2 C 0.7418(8) 0.8142(3) 0.3828(2) 0.0107(9) Uani 1 d . .
C3 C 0.6471(9) 0.8576(3) 0.4095(2) 0.0177(10) Uani 1 d . .
H3 H 0.5806 0.8860 0.3920 0.021 Uiso 1 calc R .
C4 C 0.6515(9) 0.8586(3) 0.4622(3) 0.0240(12) Uani 1 d . .
H4 H 0.5915 0.8889 0.4803 0.029 Uiso 1 calc R .
C5 C 0.7444(9) 0.8149(3) 0.4877(2) 0.0174(10) Uani 1 d . .
C6 C 0.8383(9) 0.7715(3) 0.4627(2) 0.0169(10) Uani 1 d . .
H6 H 0.9035 0.7429 0.4806 0.020 Uiso 1 calc R .
C7 C 0.8339(9) 0.7712(3) 0.4093(2) 0.0155(10) Uani 1 d . .
H7 H 0.8950 0.7411 0.3915 0.019 Uiso 1 calc R .
Cl1 Cl 0.7525(3) 0.81746(10) 0.55456(6) 0.0334(5) Uani 1 d . .
N5 N 0.3583(7) 0.9525(3) 0.1854(2) 0.0140(8) Uani 1 d . .
C15 C 0.3092(8) 0.9065(3) 0.1660(2) 0.0121(9) Uani 1 d . .
N6 N 0.2490(7) 0.8549(2) 0.1481(2) 0.0135(8) Uani 1 d . .
C16 C 0.2729(8) 0.8393(3) 0.0970(2) 0.0111(9) Uani 1 d . .
C17 C 0.3576(9) 0.8785(3) 0.0634(2) 0.0183(11) Uani 1 d . .
H17 H 0.4012 0.9174 0.0748 0.022 Uiso 1 calc R .
C18 C 0.3772(10) 0.8600(3) 0.0132(3) 0.0216(11) Uani 1 d . .
H18 H 0.4347 0.8860 -0.0093 0.026 Uiso 1 calc R .
C19 C 0.3128(9) 0.8042(3) -0.0032(2) 0.0171(10) Uani 1 d . .
C20 C 0.2310(9) 0.7634(3) 0.0282(3) 0.0193(11) Uani 1 d . .
H20 H 0.1901 0.7244 0.0162 0.023 Uiso 1 calc R .
C21 C 0.2107(9) 0.7819(3) 0.0788(2) 0.0175(10) Uani 1 d . .
H21 H 0.1541 0.7551 0.1009 0.021 Uiso 1 calc R .
Cl3 Cl 0.3341(2) 0.78210(9) -0.06742(6) 0.0274(4) Uani 1 d . .
N9 N 0.7419(7) 1.0192(2) 0.2902(2) 0.0103(8) Uani 1 d . .
N10 N 0.5571(7) 1.0783(2) 0.2207(2) 0.0101(7) Uani 1 d . .
C29 C 0.8389(9) 0.9908(3) 0.3238(2) 0.0135(9) Uani 1 d . .
H29 H 0.8393 0.9458 0.3257 0.016 Uiso 1 calc R .
C30 C 0.9373(9) 1.0247(3) 0.3554(2) 0.0148(9) Uani 1 d . .
H30 H 1.0060 1.0040 0.3781 0.018 Uiso 1 calc R .
C31 C 0.9298(8) 1.0908(3) 0.3521(2) 0.0156(10) Uani 1 d . .
H31 H 0.9932 1.1155 0.3738 0.019 Uiso 1 calc R .
N32 N 0.8344(7) 1.1215(2) 0.3185(2) 0.0145(8) Uani 1 d . .
C33 C 0.7471(8) 1.0835(3) 0.2888(2) 0.0116(9) Uani 1 d . .
C34 C 0.6483(8) 1.1157(3) 0.2498(2) 0.0096(9) Uani 1 d . .
N35 N 0.6610(7) 1.1795(2) 0.2458(2) 0.0127(8) Uani 1 d . .
C36 C 0.5777(8) 1.2069(3) 0.2087(2) 0.0147(10) Uani 1 d . .
H36 H 0.5849 1.2516 0.2046 0.018 Uiso 1 calc R .
C37 C 0.4825(8) 1.1733(3) 0.1763(2) 0.0143(10) Uani 1 d . .
H37 H 0.4256 1.1936 0.1503 0.017 Uiso 1 calc R .
C38 C 0.4746(8) 1.1075(3) 0.1840(2) 0.0127(9) Uani 1 d . .
H38 H 0.4095 1.0827 0.1629 0.015 Uiso 1 calc R .
Mn2 Mn 0.94998(12) 0.78975(4) 0.27289(3) 0.0086(2) Uani 1 d . .
O2 O 1.0994(5) 0.7649(2) 0.2088(2) 0.0134(7) Uani 1 d D .
H8 H 1.1398 0.7896 0.1866 0.025(11) Uiso 1 d D .
H9 H 1.1649 0.7358 0.2172 0.025(11) Uiso 1 d D .
N3 N 0.9319(7) 0.8834(2) 0.2379(2) 0.0105(7) Uani 1 d . .
C8 C 0.8476(8) 0.9125(3) 0.2107(2) 0.0110(9) Uani 1 d . .
N4 N 0.7480(7) 0.9457(2) 0.1846(2) 0.0094(8) Uani 1 d . .
C9 C 0.7628(8) 0.9436(3) 0.1311(2) 0.0107(9) Uani 1 d . .
C10 C 0.6739(9) 0.9871(3) 0.1019(2) 0.0155(10) Uani 1 d . .
H10 H 0.6065 1.0164 0.1182 0.019 Uiso 1 calc R .
C11 C 0.6846(9) 0.9871(3) 0.0494(2) 0.0169(10) Uani 1 d . .
H11 H 0.6278 1.0171 0.0300 0.020 Uiso 1 calc R .
C12 C 0.7815(9) 0.9416(3) 0.0260(2) 0.0174(10) Uani 1 d . .
C13 C 0.8687(9) 0.8987(3) 0.0538(3) 0.0240(12) Uani 1 d . .
H13 H 0.9336 0.8686 0.0375 0.029 Uiso 1 calc R .
C14 C 0.8601(9) 0.9003(3) 0.1060(2) 0.0177(10) Uani 1 d . .
H14 H 0.9214 0.8714 0.1250 0.021 Uiso 1 calc R .
Cl2 Cl 0.7886(2) 0.93994(10) -0.04059(6) 0.0292(5) Uani 1 d . .
N7 N 1.1365(7) 0.8071(3) 0.3266(2) 0.0140(8) Uani 1 d . .
C22 C 1.1860(8) 0.8547(3) 0.3452(2) 0.0121(9) Uani 1 d . .
N8 N 1.2434(7) 0.9072(2) 0.3623(2) 0.0135(8) Uani 1 d . .
C23 C 1.2449(8) 0.9181(3) 0.4147(2) 0.0111(9) Uani 1 d . .
C24 C 1.1822(9) 0.8750(3) 0.4506(3) 0.0183(11) Uani 1 d . .
H24 H 1.1335 0.8370 0.4395 0.022 Uiso 1 calc R .
C25 C 1.1912(9) 0.8876(3) 0.5016(3) 0.0216(11) Uani 1 d . .
H25 H 1.1494 0.8583 0.5251 0.026 Uiso 1 calc R .
C26 C 1.2606(9) 0.9425(3) 0.5180(2) 0.0171(10) Uani 1 d . .
C27 C 1.3228(9) 0.9883(3) 0.4840(3) 0.0193(11) Uani 1 d . .
H27 H 1.3686 1.0266 0.4955 0.023 Uiso 1 calc R .
C28 C 1.3134(9) 0.9743(3) 0.4329(2) 0.0175(10) Uani 1 d . .
H28 H 1.3547 1.0039 0.4096 0.021 Uiso 1 calc R .
Cl4 Cl 1.2779(3) 0.95826(10) 0.58321(6) 0.0312(5) Uani 1 d . .
N11 N 0.7525(7) 0.7438(2) 0.2206(2) 0.0103(8) Uani 1 d . .
N12 N 0.9436(7) 0.6817(2) 0.2864(2) 0.0101(7) Uani 1 d . .
C39 C 0.6510(8) 0.7734(3) 0.1886(2) 0.0135(9) Uani 1 d . .
H39 H 0.6429 0.8183 0.1898 0.016 Uiso 1 calc R .
C40 C 0.5594(9) 0.7404(3) 0.1546(2) 0.0148(9) Uani 1 d . .
H40 H 0.4899 0.7616 0.1325 0.018 Uiso 1 calc R .
C41 C 0.5741(8) 0.6745(3) 0.1545(2) 0.0156(10) Uani 1 d . .
H41 H 0.5131 0.6507 0.1314 0.019 Uiso 1 calc R .
N42 N 0.6710(7) 0.6430(2) 0.1856(2) 0.0145(8) Uani 1 d . .
C43 C 0.7540(8) 0.6803(3) 0.2177(2) 0.0116(9) Uani 1 d . .
C44 C 0.8562(8) 0.6450(3) 0.2549(2) 0.0096(9) Uani 1 d . .
N45 N 0.8522(7) 0.5819(2) 0.2551(2) 0.0127(8) Uani 1 d . .
C46 C 0.9392(8) 0.5510(3) 0.2896(2) 0.0147(10) Uani 1 d . .
H46 H 0.9374 0.5060 0.2906 0.018 Uiso 1 calc R .
C47 C 1.0324(8) 0.5844(3) 0.3242(2) 0.0143(10) Uani 1 d . .
H47 H 1.0927 0.5627 0.3487 0.017 Uiso 1 calc R .
C48 C 1.0330(8) 0.6503(3) 0.3212(2) 0.0127(9) Uani 1 d . .
H48 H 1.0964 0.6740 0.3436 0.015 Uiso 1 calc R .
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N5 Mn1 N1 102.4(2) . . yes
N5 Mn1 O1 96.1(2) . . yes
N1 Mn1 O1 86.1(2) . . yes
N5 Mn1 N10 93.7(2) . . yes
N1 Mn1 N10 162.8(2) . . yes
O1 Mn1 N10 86.1(2) . . yes
N5 Mn1 N4 94.8(2) . . yes
N1 Mn1 N4 92.1(2) . . yes
O1 Mn1 N4 169.1(2) . . yes
N10 Mn1 N4 92.7(2) . . yes
N5 Mn1 N9 164.6(2) . . yes
N1 Mn1 N9 93.0(2) . . yes
O1 Mn1 N9 83.8(2) . . yes
N10 Mn1 N9 70.9(2) . . yes
N4 Mn1 N9 85.6(2) . . yes
Mn1 O1 H1 112.1 . . ?
Mn1 O1 H2 110.6 . . ?
H1 O1 H2 109.7 . . ?
C1 N1 Mn1 143.8(5) . . yes
N1 C1 N2 174.0(7) . . yes
C1 N2 C2 118.2(6) . . yes
C1 N2 Mn2 106.6(4) . . yes
C2 N2 Mn2 130.9(5) . . ?
C7 C2 C3 119.1(6) . . ?
C7 C2 N2 118.9(6) . . ?
C3 C2 N2 122.0(6) . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 119.5(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 122.0(6) . . ?
C6 C5 Cl1 118.6(5) . . ?
C4 C5 Cl1 119.3(5) . . ?
C5 C6 C7 118.0(6) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C2 C7 C6 121.3(6) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C15 N5 Mn1 134.2(5) . . yes
N5 C15 N6 175.2(7) . . yes
C15 N6 C16 119.5(6) . . yes
C21 C16 C17 118.3(6) . . ?
C21 C16 N6 118.5(6) . . ?
C17 C16 N6 123.2(6) . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.6(7) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 122.8(6) . . ?
C18 C19 Cl3 119.3(5) . . ?
C20 C19 Cl3 117.9(5) . . ?
C19 C20 C21 117.8(6) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C16 C21 C20 121.3(6) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C33 N9 C29 115.9(6) . . ?
C33 N9 Mn1 115.7(4) . . ?
C29 N9 Mn1 128.0(4) . . ?
C38 N10 C34 116.8(5) . . ?
C38 N10 Mn1 125.0(4) . . ?
C34 N10 Mn1 118.1(4) . . ?
N9 C29 C30 123.0(6) . . ?
N9 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C29 C30 C31 116.4(6) . . ?
C29 C30 H30 121.8 . . ?
C31 C30 H30 121.8 . . ?
N32 C31 C30 122.7(6) . . ?
N32 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C33 N32 C31 115.5(5) . . ?
N32 C33 N9 126.5(6) . . ?
N32 C33 C34 116.7(5) . . ?
N9 C33 C34 116.8(6) . . ?
N35 C34 N10 125.3(6) . . ?
N35 C34 C33 117.3(6) . . ?
N10 C34 C33 117.3(5) . . ?
C36 N35 C34 116.3(6) . . ?
N35 C36 C37 123.3(6) . . ?
N35 C36 H36 118.3 . . ?
C37 C36 H36 118.3 . . ?
C36 C37 C38 116.3(6) . . ?
C36 C37 H37 121.8 . . ?
C38 C37 H37 121.8 . . ?
N10 C38 C37 122.0(6) . . ?
N10 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
N7 Mn2 N3 100.5(2) . . yes
N7 Mn2 O2 97.4(2) . . yes
N3 Mn2 O2 85.6(2) . . yes
N7 Mn2 N12 94.6(2) . . yes
N3 Mn2 N12 162.7(2) . . yes
O2 Mn2 N12 84.2(2) . . yes
N7 Mn2 N2 95.3(2) . . yes
N3 Mn2 N2 91.8(2) . . yes
O2 Mn2 N2 167.3(2) . . yes
N12 Mn2 N2 95.1(2) . . yes
N7 Mn2 N11 165.6(2) . . yes
N3 Mn2 N11 93.8(2) . . yes
O2 Mn2 N11 81.8(2) . . yes
N12 Mn2 N11 71.0(2) . . yes
N2 Mn2 N11 86.0(2) . . yes
Mn2 O2 H8 128.6 . . ?
Mn2 O2 H9 110.2 . . ?
H8 O2 H9 110.5 . . ?
C8 N3 Mn2 140.0(5) . . yes
N3 C8 N4 174.9(6) . . yes
C8 N4 C9 117.3(5) . . yes
C8 N4 Mn1 105.8(4) . . yes
C9 N4 Mn1 134.2(4) . . yes
C14 C9 C10 118.3(6) . . ?
C14 C9 N4 123.1(6) . . ?
C10 C9 N4 118.6(6) . . ?
C11 C10 C9 120.8(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 118.6(6) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 121.4(6) . . ?
C13 C12 Cl2 120.3(5) . . ?
C11 C12 Cl2 118.4(5) . . ?
C12 C13 C14 119.4(7) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C9 121.5(7) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C22 N7 Mn2 132.3(5) . . yes
N7 C22 N8 176.1(7) . . yes
C22 N8 C23 119.5(5) . . yes
C28 C23 N8 118.7(6) . . ?
C28 C23 C24 117.5(6) . . ?
N8 C23 C24 123.8(6) . . ?
C25 C24 C23 121.0(6) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 119.9(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.9(6) . . ?
C25 C26 Cl4 120.4(5) . . ?
C27 C26 Cl4 117.7(5) . . ?
C28 C27 C26 117.2(6) . . ?
C28 C27 H27 121.4 . . ?
C26 C27 H27 121.4 . . ?
C27 C28 C23 122.5(6) . . ?
C27 C28 H28 118.7 . . ?
C23 C28 H28 118.7 . . ?
C43 N11 C39 115.2(6) . . ?
C43 N11 Mn2 115.5(5) . . ?
C39 N11 Mn2 128.8(4) . . ?
C44 N12 C48 116.6(5) . . ?
C44 N12 Mn2 118.4(4) . . ?
C48 N12 Mn2 124.7(4) . . ?
N11 C39 C40 122.6(6) . . ?
N11 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C41 116.8(7) . . ?
C39 C40 H40 121.6 . . ?
C41 C40 H40 121.6 . . ?
N42 C41 C40 122.9(6) . . ?
N42 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
C41 N42 C43 115.1(5) . . ?
N11 C43 N42 127.4(6) . . ?
N11 C43 C44 117.2(6) . . ?
N42 C43 C44 115.4(5) . . ?
N45 C44 N12 125.4(6) . . ?
N45 C44 C43 118.5(6) . . ?
N12 C44 C43 116.2(5) . . ?
C44 N45 C46 118.0(6) . . ?
N45 C46 C47 121.2(6) . . ?
N45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 117.6(6) . . ?
C48 C47 H47 121.2 . . ?
C46 C47 H47 121.2 . . ?
N12 C48 C47 121.2(6) . . ?
N12 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
O1 H2 N8 163 . 1_455 yes
O1 H1 N45 163 . 3_655 yes
O2 H8 N6 168 . 1_655 yes
O2 H9 N35 165 . 3_745 yes
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 Mn2 5.129(2) . yes
Mn1 N5 2.134(6) . yes
Mn1 N1 2.148(5) . yes
Mn1 O1 2.162(5) . yes
Mn1 N10 2.275(5) . yes
Mn1 N4 2.295(5) . yes
Mn1 N9 2.346(5) . yes
O1 H1 0.85 . yes
O1 H2 0.85 . yes
N1 C1 1.165(8) . yes
C1 N2 1.276(8) . yes
N2 C2 1.419(8) . yes
N2 Mn2 2.297(5) . yes
C2 C7 1.365(9) . ?
C2 C3 1.386(9) . ?
C3 C4 1.379(10) . ?
C3 H3 0.93 . ?
C4 C5 1.365(10) . ?
C4 H4 0.93 . ?
C5 C6 1.359(10) . ?
C5 Cl1 1.752(6) . ?
C6 C7 1.396(9) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
N5 C15 1.153(8) . yes
C15 N6 1.267(8) . yes
N6 C16 1.391(8) . yes
C16 C21 1.378(9) . ?
C16 C17 1.389(9) . ?
C17 C18 1.379(9) . ?
C17 H17 0.93 . ?
C18 C19 1.341(10) . ?
C18 H18 0.93 . ?
C19 C20 1.361(10) . ?
C19 Cl3 1.751(6) . ?
C20 C21 1.388(9) . ?
C20 H20 0.93 . ?
C21 H21 0.93 . ?
N9 C33 1.329(8) . ?
N9 C29 1.332(8) . ?
N10 C38 1.327(8) . ?
N10 C34 1.327(8) . ?
C29 C30 1.361(9) . ?
C29 H29 0.93 . ?
C30 C31 1.370(9) . ?
C30 H30 0.93 . ?
C31 N32 1.344(9) . ?
C31 H31 0.93 . ?
N32 C33 1.324(8) . ?
C33 C34 1.472(9) . ?
C34 N35 1.325(8) . ?
N35 C36 1.322(8) . ?
C36 C37 1.354(9) . ?
C36 H36 0.93 . ?
C37 C38 1.376(9) . ?
C37 H37 0.93 . ?
C38 H38 0.93 . ?
Mn2 N7 2.130(6) . yes
Mn2 N3 2.145(5) . yes
Mn2 O2 2.153(4) . yes
Mn2 N12 2.259(5) . yes
Mn2 N11 2.346(5) . yes
O2 H8 0.84 . yes
O2 H9 0.84 . yes
N3 C8 1.167(8) . yes
C8 N4 1.277(8) . yes
N4 C9 1.407(8) . yes
C9 C14 1.375(9) . ?
C9 C10 1.392(9) . ?
C10 C11 1.379(9) . ?
C10 H10 0.93 . ?
C11 C12 1.383(10) . ?
C11 H11 0.93 . ?
C12 C13 1.358(10) . ?
C12 Cl2 1.744(6) . ?
C13 C14 1.368(10) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?
N7 C22 1.172(8) . yes
C22 N8 1.268(8) . yes
N8 C23 1.389(8) . yes
C23 C28 1.379(9) . ?
C23 C24 1.396(9) . ?
C24 C25 1.362(9) . ?
C24 H24 0.93 . ?
C25 C26 1.342(10) . ?
C25 H25 0.93 . ?
C26 C27 1.399(10) . ?
C26 Cl4 1.744(6) . ?
C27 C28 1.369(9) . ?
C27 H27 0.93 . ?
C28 H28 0.93 . ?
N11 C43 1.313(8) . ?
N11 C39 1.339(8) . ?
N12 C44 1.335(8) . ?
N12 C48 1.345(8) . ?
C39 C40 1.357(9) . ?
C39 H39 0.93 . ?
C40 C41 1.366(9) . ?
C40 H40 0.93 . ?
C41 N42 1.319(9) . ?
C41 H41 0.93 . ?
N42 C43 1.334(8) . ?
C43 C44 1.487(9) . ?
C44 N45 1.305(7) . ?
N45 C46 1.324(8) . ?
C46 C47 1.379(10) . ?
C46 H46 0.93 . ?
C47 C48 1.362(9) . ?
C47 H47 0.93 . ?
C48 H48 0.93 . ?
O1 N8 2.751(7) 1_455 yes
H2 N8 1.93 1_455 yes
O1 N45 3.019(7) 3_655 yes
H1 N45 2.20 3_655 yes
O2 N6 2.746(7) 1_655 yes
H8 N6 1.91 1_655 yes
O2 N35 2.922(7) 3_745 yes
H9 N35 2.10 3_745 yes
