#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:32:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179667 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/20/4512047.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_4512047
loop_
_publ_author_name
'Agarwal, Rashmi A.'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Guest Exchange Reactions in Isostructural 3D Porous Coordination Polymers
 of Ni(II), Co(II), and Mn(II)
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6115
_journal_paper_doi               10.1021/cg501279y
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C63 H39 Cl Mn2 N12 O6'
_chemical_formula_sum            'C63 H39 Cl Mn2 N12 O6'
_chemical_formula_weight         1205.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.662(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.872(2)
_cell_length_b                   28.462(2)
_cell_length_c                   14.1464(14)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      1.35
_cell_volume                     7192.9(12)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8429
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_correction_T_min  0.9096
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1281P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2438
_reflns_number_gt                4882
_reflns_number_total             8429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501279y_si_002.cif
_cod_data_source_block           Compound10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4512038--4512047.cif.
;
_cod_original_cell_volume        7193.0(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4512047
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 1.00218(3) 0.17519(2) 0.60456(4) 0.02432(19) Uani 1 1 d .
Cl1 Cl 1.0000 0.17392(5) 0.2500 0.0360(4) Uani 1 2 d S
O1 O 1.03466(15) 0.11471(9) 0.68520(17) 0.0278(6) Uani 1 1 d .
O2 O 0.90020(15) 0.18700(10) 0.67547(18) 0.0310(6) Uani 1 1 d .
O3 O 0.93033(15) 0.22247(9) 0.81297(17) 0.0296(6) Uani 1 1 d .
N1 N 0.95190(19) 0.23137(12) 0.5078(2) 0.0313(8) Uani 1 1 d .
N2 N 0.8623(2) 0.25692(12) 0.4055(2) 0.0351(8) Uani 1 1 d .
N3 N 0.81082(18) 0.20200(12) 0.0860(2) 0.0302(8) Uani 1 1 d .
N4 N 0.89316(18) 0.17359(11) -0.0146(2) 0.0265(7) Uani 1 1 d .
N5 N 0.95305(19) -0.05667(11) 0.9092(2) 0.0293(7) Uani 1 1 d .
N6 N 0.94980(18) -0.11692(11) 1.0103(2) 0.0271(7) Uani 1 1 d .
C1 C 1.0000 0.09460(18) 0.7500 0.0243(11) Uani 1 2 d S
C2 C 1.0000 0.04220(19) 0.7500 0.0285(12) Uani 1 2 d S
C3 C 0.9771(2) 0.01820(14) 0.8289(3) 0.0291(9) Uani 1 1 d .
H3 H 0.9625 0.0345 0.8823 0.035 Uiso 1 1 calc R
C4 C 0.9764(2) -0.03049(14) 0.8273(3) 0.0304(9) Uani 1 1 d .
C5 C 1.0000 -0.0555(2) 0.7500 0.0345(14) Uani 1 2 d S
H5 H 1.0000 -0.0882 0.7500 0.041 Uiso 1 2 calc SR
C6 C 0.9838(2) -0.09818(14) 0.9392(3) 0.0289(9) Uani 1 1 d .
H6 H 1.0251 -0.1118 0.9116 0.035 Uiso 1 1 calc R
C7 C 0.8917(2) -0.08614(14) 1.0299(3) 0.0315(9) Uani 1 1 d .
C8 C 0.8377(3) -0.08880(17) 1.0990(3) 0.0483(13) Uani 1 1 d .
H8 H 0.8367 -0.1135 1.1420 0.058 Uiso 1 1 calc R
C9 C 0.7858(3) -0.0529(2) 1.1002(4) 0.0715(19) Uani 1 1 d .
H9 H 0.7495 -0.0533 1.1461 0.086 Uiso 1 1 calc R
C10 C 0.7856(4) -0.0159(2) 1.0349(5) 0.084(2) Uani 1 1 d .
H10 H 0.7480 0.0067 1.0368 0.100 Uiso 1 1 calc R
C11 C 0.8401(3) -0.01199(18) 0.9677(4) 0.0575(15) Uani 1 1 d .
H11 H 0.8413 0.0131 0.9257 0.069 Uiso 1 1 calc R
C12 C 0.8931(3) -0.04805(15) 0.9667(3) 0.0370(10) Uani 1 1 d .
C13 C 0.8862(2) 0.21244(13) 0.7460(2) 0.0257(8) Uani 1 1 d .
C14 C 0.9067(2) 0.22099(15) 0.4366(3) 0.0318(9) Uani 1 1 d .
H14 H 0.9051 0.1913 0.4092 0.038 Uiso 1 1 calc R
C15 C 0.9371(3) 0.27837(17) 0.5252(4) 0.0616(17) Uani 1 1 d .
C16 C 0.9709(5) 0.3088(2) 0.5896(6) 0.136(4) Uani 1 1 d .
H16 H 1.0074 0.2983 0.6328 0.164 Uiso 1 1 calc R
C17 C 0.9491(8) 0.3546(3) 0.5878(10) 0.269(9) Uani 1 1 d .
H17 H 0.9700 0.3755 0.6318 0.322 Uiso 1 1 calc R
C18 C 0.8962(9) 0.3709(3) 0.5215(10) 0.295(11) Uani 1 1 d .
H18 H 0.8843 0.4027 0.5201 0.354 Uiso 1 1 calc R
C19 C 0.8610(6) 0.3410(2) 0.4580(6) 0.166(6) Uani 1 1 d .
H19 H 0.8245 0.3517 0.4149 0.199 Uiso 1 1 calc R
C20 C 0.8820(3) 0.29476(18) 0.4611(4) 0.070(2) Uani 1 1 d .
C21 C 0.8112(2) 0.25431(14) 0.3257(3) 0.0320(9) Uani 1 1 d .
C22 C 0.7405(2) 0.27263(14) 0.3298(3) 0.0319(9) Uani 1 1 d .
H22 H 0.7253 0.2879 0.3841 0.038 Uiso 1 1 calc R
C23 C 0.6914(2) 0.26812(14) 0.2513(3) 0.0275(8) Uani 1 1 d .
C24 C 0.7147(2) 0.24520(14) 0.1705(3) 0.0294(9) Uani 1 1 d .
H24 H 0.6823 0.2423 0.1183 0.035 Uiso 1 1 calc R
C25 C 0.7853(2) 0.22693(15) 0.1679(3) 0.0332(9) Uani 1 1 d .
C26 C 0.8351(2) 0.23031(15) 0.2457(3) 0.0356(10) Uani 1 1 d .
H26 H 0.8826 0.2170 0.2443 0.043 Uiso 1 1 calc R
C27 C 0.8828(2) 0.20141(14) 0.0563(3) 0.0293(9) Uani 1 1 d .
H27 H 0.9209 0.2193 0.0843 0.035 Uiso 1 1 calc R
C28 C 0.7713(2) 0.17042(14) 0.0295(3) 0.0350(10) Uani 1 1 d .
C29 C 0.6973(3) 0.1549(2) 0.0286(4) 0.0595(16) Uani 1 1 d .
H29 H 0.6627 0.1667 0.0702 0.071 Uiso 1 1 calc R
C30 C 0.6782(3) 0.1208(2) -0.0374(5) 0.093(3) Uani 1 1 d .
H30 H 0.6299 0.1087 -0.0385 0.112 Uiso 1 1 calc R
C31 C 0.7293(3) 0.1040(2) -0.1028(5) 0.084(2) Uani 1 1 d .
H31 H 0.7136 0.0820 -0.1478 0.101 Uiso 1 1 calc R
C32 C 0.8022(3) 0.11947(17) -0.1015(3) 0.0483(13) Uani 1 1 d .
H32 H 0.8363 0.1080 -0.1441 0.058 Uiso 1 1 calc R
C33 C 0.8230(2) 0.15299(15) -0.0341(3) 0.0320(9) 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'
Cl Cl 0.1484 0.1585 '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
O3 Mn1 O2 96.93(10) 2_756 .
O3 Mn1 O1 94.34(10) 2_756 .
O2 Mn1 O1 95.66(10) . .
O3 Mn1 N1 95.33(11) 2_756 .
O2 Mn1 N1 81.02(11) . .
O1 Mn1 N1 170.09(11) . .
O3 Mn1 N4 81.87(11) 2_756 2_755
O2 Mn1 N4 170.49(11) . 2_755
O1 Mn1 N4 93.84(10) . 2_755
N1 Mn1 N4 89.68(12) . 2_755
O3 Mn1 N6 169.35(11) 2_756 6
O2 Mn1 N6 92.71(11) . 6
O1 Mn1 N6 80.15(11) . 6
N1 Mn1 N6 90.63(12) . 6
N4 Mn1 N6 89.36(11) 2_755 6
C1 O1 Mn1 128.6(2) . .
C13 O2 Mn1 130.8(3) . .
C13 O3 Mn1 127.3(2) . 2_756
C14 N1 C15 103.8(3) . .
C14 N1 Mn1 122.0(3) . .
C15 N1 Mn1 130.2(3) . .
C14 N2 C20 105.4(3) . .
C14 N2 C21 124.7(3) . .
C20 N2 C21 129.7(4) . .
C27 N3 C28 106.6(3) . .
C27 N3 C25 125.1(3) . .
C28 N3 C25 127.9(3) . .
C27 N4 C33 105.1(3) . .
C27 N4 Mn1 123.7(3) . 2_755
C33 N4 Mn1 129.6(2) . 2_755
C6 N5 C12 106.3(3) . .
C6 N5 C4 124.9(3) . .
C12 N5 C4 128.6(3) . .
C6 N6 C7 105.3(3) . .
C6 N6 Mn1 123.3(3) . 6_556
C7 N6 Mn1 128.9(2) . 6_556
O1 C1 O1 125.9(5) . 2_756
O1 C1 C2 117.0(2) . .
O1 C1 C2 117.0(2) 2_756 .
C3 C2 C3 120.7(5) 2_756 .
C3 C2 C1 119.6(3) 2_756 .
C3 C2 C1 119.6(3) . .
C2 C3 C4 119.0(4) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 121.7(4) . .
C5 C4 N5 118.0(4) . .
C3 C4 N5 120.3(3) . .
C4 C5 C4 118.0(5) . 2_756
C4 C5 H5 121.0 . .
C4 C5 H5 121.0 2_756 .
N6 C6 N5 113.7(4) . .
N6 C6 H6 123.2 . .
N5 C6 H6 123.2 . .
N6 C7 C8 129.8(4) . .
N6 C7 C12 109.3(3) . .
C8 C7 C12 120.9(4) . .
C9 C8 C7 116.6(4) . .
C9 C8 H8 121.7 . .
C7 C8 H8 121.7 . .
C8 C9 C10 122.5(5) . .
C8 C9 H9 118.8 . .
C10 C9 H9 118.8 . .
C11 C10 C9 121.6(5) . .
C11 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
C10 C11 C12 116.1(4) . .
C10 C11 H11 122.0 . .
C12 C11 H11 122.0 . .
N5 C12 C11 132.2(4) . .
N5 C12 C7 105.4(4) . .
C11 C12 C7 122.3(4) . .
O3 C13 O2 126.6(4) . .
O3 C13 C23 117.5(3) . 7_656
O2 C13 C23 115.9(3) . 7_656
N1 C14 N2 114.9(4) . .
N1 C14 H14 122.5 . .
N2 C14 H14 122.5 . .
C16 C15 N1 129.8(5) . .
C16 C15 C20 120.2(5) . .
N1 C15 C20 109.9(4) . .
C17 C16 C15 118.0(5) . .
C17 C16 H16 121.0 . .
C15 C16 H16 121.0 . .
C16 C17 C18 121.3(6) . .
C16 C17 H17 119.3 . .
C18 C17 H17 119.3 . .
C19 C18 C17 121.5(7) . .
C19 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C20 C19 C18 117.0(6) . .
C20 C19 H19 121.5 . .
C18 C19 H19 121.5 . .
C19 C20 N2 132.0(5) . .
C19 C20 C15 122.0(5) . .
N2 C20 C15 105.9(4) . .
C22 C21 C26 121.6(4) . .
C22 C21 N2 120.9(3) . .
C26 C21 N2 117.4(4) . .
C21 C22 C23 119.2(4) . .
C21 C22 H22 120.4 . .
C23 C22 H22 120.4 . .
C24 C23 C22 119.9(4) . .
C24 C23 C13 119.7(3) . 7_656
C22 C23 C13 120.4(3) . 7_656
C25 C24 C23 120.0(4) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 121.3(4) . .
C24 C25 N3 121.5(4) . .
C26 C25 N3 117.2(4) . .
C21 C26 C25 117.9(4) . .
C21 C26 H26 121.1 . .
C25 C26 H26 121.1 . .
N4 C27 N3 113.7(4) . .
N4 C27 H27 123.1 . .
N3 C27 H27 123.1 . .
N3 C28 C29 132.9(4) . .
N3 C28 C33 105.4(4) . .
C29 C28 C33 121.7(4) . .
C30 C29 C28 116.4(5) . .
C30 C29 H29 121.8 . .
C28 C29 H29 121.8 . .
C29 C30 C31 122.2(5) . .
C29 C30 H30 118.9 . .
C31 C30 H30 118.9 . .
C32 C31 C30 121.1(5) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C31 C32 C33 117.6(4) . .
C31 C32 H32 121.2 . .
C33 C32 H32 121.2 . .
C32 C33 C28 121.0(4) . .
C32 C33 N4 129.8(4) . .
C28 C33 N4 109.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.132(3) 2_756
Mn1 O2 2.132(3) .
Mn1 O1 2.136(3) .
Mn1 N1 2.273(3) .
Mn1 N4 2.293(3) 2_755
Mn1 N6 2.309(3) 6
O1 C1 1.259(3) .
O2 C13 1.263(4) .
O3 C13 1.248(4) .
O3 Mn1 2.132(3) 2_756
N1 C14 1.307(5) .
N1 C15 1.387(6) .
N2 C14 1.360(5) .
N2 C20 1.374(6) .
N2 C21 1.433(5) .
N3 C27 1.365(5) .
N3 C28 1.383(5) .
N3 C25 1.444(5) .
N4 C27 1.295(5) .
N4 C33 1.405(5) .
N4 Mn1 2.293(3) 2_755
N5 C6 1.365(5) .
N5 C12 1.386(5) .
N5 C4 1.448(5) .
N6 C6 1.304(5) .
N6 C7 1.393(5) .
N6 Mn1 2.309(3) 6_556
C1 O1 1.259(3) 2_756
C1 C2 1.491(7) .
C2 C3 1.381(4) 2_756
C2 C3 1.381(4) .
C3 C4 1.386(5) .
C3 H3 0.9300 .
C4 C5 1.381(5) .
C5 C4 1.381(5) 2_756
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.395(6) .
C7 C12 1.406(5) .
C8 C9 1.381(7) .
C8 H8 0.9300 .
C9 C10 1.402(7) .
C9 H9 0.9300 .
C10 C11 1.384(7) .
C10 H10 0.9300 .
C11 C12 1.398(6) .
C11 H11 0.9300 .
C13 C23 1.496(5) 7_656
C14 H14 0.9300 .
C15 C16 1.382(7) .
C15 C20 1.399(6) .
C16 C17 1.362(9) .
C16 H16 0.9300 .
C17 C18 1.392(10) .
C17 H17 0.9300 .
C18 C19 1.377(9) .
C18 H18 0.9300 .
C19 C20 1.369(8) .
C19 H19 0.9300 .
C21 C22 1.369(6) .
C21 C26 1.399(5) .
C22 C23 1.401(5) .
C22 H22 0.9300 .
C23 C24 1.390(5) .
C23 C13 1.496(5) 7_656
C24 C25 1.366(6) .
C24 H24 0.9300 .
C25 C26 1.399(5) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.394(6) .
C28 C33 1.400(6) .
C29 C30 1.381(7) .
C29 H29 0.9300 .
C30 C31 1.403(8) .
C30 H30 0.9300 .
C31 C32 1.374(7) .
C31 H31 0.9300 .
C32 C33 1.392(6) .
C32 H32 0.9300 .
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
O3 Mn1 O1 C1 99.1(3) 2_756 .
O2 Mn1 O1 C1 1.7(3) . .
N1 Mn1 O1 C1 -68.2(7) . .
N4 Mn1 O1 C1 -178.7(3) 2_755 .
N6 Mn1 O1 C1 -90.1(3) 6 .
O3 Mn1 O2 C13 -2.6(3) 2_756 .
O1 Mn1 O2 C13 92.5(3) . .
N1 Mn1 O2 C13 -96.9(3) . .
N4 Mn1 O2 C13 -84.8(7) 2_755 .
N6 Mn1 O2 C13 172.9(3) 6 .
O3 Mn1 N1 C14 176.3(3) 2_756 .
O2 Mn1 N1 C14 -87.5(3) . .
O1 Mn1 N1 C14 -16.5(8) . .
N4 Mn1 N1 C14 94.5(3) 2_755 .
N6 Mn1 N1 C14 5.1(3) 6 .
O3 Mn1 N1 C15 -30.0(5) 2_756 .
O2 Mn1 N1 C15 66.2(5) . .
O1 Mn1 N1 C15 137.3(6) . .
N4 Mn1 N1 C15 -111.8(5) 2_755 .
N6 Mn1 N1 C15 158.8(5) 6 .
Mn1 O1 C1 O1 -41.40(18) . 2_756
Mn1 O1 C1 C2 138.60(18) . .
O1 C1 C2 C3 -13.6(2) . 2_756
O1 C1 C2 C3 166.4(2) 2_756 2_756
O1 C1 C2 C3 166.4(2) . .
O1 C1 C2 C3 -13.6(2) 2_756 .
C3 C2 C3 C4 -1.0(3) 2_756 .
C1 C2 C3 C4 179.0(3) . .
C2 C3 C4 C5 2.0(5) . .
C2 C3 C4 N5 179.7(3) . .
C6 N5 C4 C5 34.5(5) . .
C12 N5 C4 C5 -139.3(4) . .
C6 N5 C4 C3 -143.3(4) . .
C12 N5 C4 C3 42.9(6) . .
C3 C4 C5 C4 -1.0(3) . 2_756
N5 C4 C5 C4 -178.8(4) . 2_756
C7 N6 C6 N5 0.2(4) . .
Mn1 N6 C6 N5 -163.3(2) 6_556 .
C12 N5 C6 N6 -0.2(5) . .
C4 N5 C6 N6 -175.1(3) . .
C6 N6 C7 C8 -179.9(5) . .
Mn1 N6 C7 C8 -17.7(7) 6_556 .
C6 N6 C7 C12 -0.1(4) . .
Mn1 N6 C7 C12 162.1(3) 6_556 .
N6 C7 C8 C9 -178.9(5) . .
C12 C7 C8 C9 1.3(8) . .
C7 C8 C9 C10 1.1(9) . .
C8 C9 C10 C11 -3.1(11) . .
C9 C10 C11 C12 2.4(10) . .
C6 N5 C12 C11 -177.9(5) . .
C4 N5 C12 C11 -3.2(8) . .
C6 N5 C12 C7 0.1(4) . .
C4 N5 C12 C7 174.8(4) . .
C10 C11 C12 N5 177.7(6) . .
C10 C11 C12 C7 0.0(8) . .
N6 C7 C12 N5 0.0(5) . .
C8 C7 C12 N5 179.9(4) . .
N6 C7 C12 C11 178.2(5) . .
C8 C7 C12 C11 -1.9(7) . .
Mn1 O3 C13 O2 -49.8(5) 2_756 .
Mn1 O3 C13 C23 129.6(3) 2_756 7_656
Mn1 O2 C13 O3 -30.3(6) . .
Mn1 O2 C13 C23 150.3(3) . 7_656
C15 N1 C14 N2 -0.8(5) . .
Mn1 N1 C14 N2 158.9(3) . .
C20 N2 C14 N1 1.4(5) . .
C21 N2 C14 N1 176.9(4) . .
C14 N1 C15 C16 -176.4(8) . .
Mn1 N1 C15 C16 26.3(11) . .
C14 N1 C15 C20 -0.2(6) . .
Mn1 N1 C15 C20 -157.5(4) . .
N1 C15 C16 C17 175.4(11) . .
C20 C15 C16 C17 -0.4(16) . .
C15 C16 C17 C18 -2(2) . .
C16 C17 C18 C19 3(3) . .
C17 C18 C19 C20 -2(2) . .
C18 C19 C20 N2 -175.3(12) . .
C18 C19 C20 C15 -0.4(17) . .
C14 N2 C20 C19 174.0(10) . .
C21 N2 C20 C19 -1.1(13) . .
C14 N2 C20 C15 -1.5(6) . .
C21 N2 C20 C15 -176.6(5) . .
C16 C15 C20 C19 1.6(13) . .
N1 C15 C20 C19 -174.9(8) . .
C16 C15 C20 N2 177.7(7) . .
N1 C15 C20 N2 1.1(7) . .
C14 N2 C21 C22 136.4(4) . .
C20 N2 C21 C22 -49.3(7) . .
C14 N2 C21 C26 -40.4(6) . .
C20 N2 C21 C26 133.8(6) . .
C26 C21 C22 C23 -1.4(6) . .
N2 C21 C22 C23 -178.1(4) . .
C21 C22 C23 C24 0.1(6) . .
C21 C22 C23 C13 179.7(4) . 7_656
C22 C23 C24 C25 0.3(6) . .
C13 C23 C24 C25 -179.3(4) 7_656 .
C23 C24 C25 C26 0.7(6) . .
C23 C24 C25 N3 178.6(4) . .
C27 N3 C25 C24 148.1(4) . .
C28 N3 C25 C24 -40.0(6) . .
C27 N3 C25 C26 -33.9(6) . .
C28 N3 C25 C26 138.0(4) . .
C22 C21 C26 C25 2.3(7) . .
N2 C21 C26 C25 179.1(4) . .
C24 C25 C26 C21 -1.9(7) . .
N3 C25 C26 C21 -179.9(4) . .
C33 N4 C27 N3 -0.9(4) . .
Mn1 N4 C27 N3 165.8(2) 2_755 .
C28 N3 C27 N4 1.5(5) . .
C25 N3 C27 N4 174.8(3) . .
C27 N3 C28 C29 177.2(6) . .
C25 N3 C28 C29 4.1(8) . .
C27 N3 C28 C33 -1.4(4) . .
C25 N3 C28 C33 -174.5(4) . .
N3 C28 C29 C30 -177.4(6) . .
C33 C28 C29 C30 1.0(9) . .
C28 C29 C30 C31 -2.5(11) . .
C29 C30 C31 C32 2.7(13) . .
C30 C31 C32 C33 -1.1(10) . .
C31 C32 C33 C28 -0.4(8) . .
C31 C32 C33 N4 177.6(5) . .
N3 C28 C33 C32 179.2(4) . .
C29 C28 C33 C32 0.5(7) . .
N3 C28 C33 N4 0.9(5) . .
C29 C28 C33 N4 -177.9(5) . .
C27 N4 C33 C32 -178.2(5) . .
Mn1 N4 C33 C32 16.2(7) 2_755 .
C27 N4 C33 C28 0.0(4) . .
Mn1 N4 C33 C28 -165.6(3) 2_755 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 -0.003 1213 300 ' '
2 1.000 0.500 -0.005 1213 300 ' '
