#------------------------------------------------------------------------------
#$Date: 2017-05-24 04:39:39 +0300 (Wed, 24 May 2017) $
#$Revision: 196919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/82/7228290.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_7228290
loop_
_publ_author_name
'Ding, Tao'
'Wang, Xiao-Xian'
'Zhang, Meng'
'Ou, Si-Meng'
'Hu, Tian-Ju'
_publ_section_title
;
 Four new coordination polymers based on a pyridinetetracarboxylate
 ligand: Syntheses, structures and high CO2/CH4 separation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00535K
_journal_year                    2017
_chemical_formula_sum            'C46 H38 Mn2 N6 O10'
_chemical_formula_weight         944.70
_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
_audit_update_record
;
2015-06-22 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                103.634(4)
_cell_angle_beta                 90.513(4)
_cell_angle_gamma                95.060(4)
_cell_formula_units_Z            1
_cell_length_a                   9.7601(19)
_cell_length_b                   10.129(2)
_cell_length_c                   13.161(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1258.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7213
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.9013
_exptl_absorpt_correction_T_min  0.8776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.721
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0813
_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)+(0.1435P)²+2.8480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2362
_reflns_number_gt                3618
_reflns_number_total             4403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00535k2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1258.9(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7228290
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8950(6) 0.3298(7) 0.4873(5) 0.0512(15) Uani 1 1 d . . .
H1 H 0.9239 0.2742 0.5220 0.061 Uiso 1 1 d R . .
C2 C 0.9696(6) 0.3390(7) 0.4034(5) 0.0546(16) Uani 1 1 d . A .
H2 H 1.0576 0.3121 0.3897 0.066 Uiso 1 1 calc R . .
C3 C 0.7708(6) 0.4190(8) 0.3930(5) 0.0553(17) Uani 1 1 d . A .
H3 H 0.6986 0.4583 0.3685 0.066 Uiso 1 1 calc R . .
C4 C 0.9207(4) 0.4525(10) 0.2488(3) 0.038(4) Uani 0.470(10) 1 d PG A 1
C5 C 1.0553(4) 0.4893(8) 0.2259(3) 0.038(7) Uani 0.470(10) 1 d PG A 1
H5 H 1.1262 0.4944 0.2747 0.046 Uiso 0.470(10) 1 calc PR A 1
C6 C 1.0841(4) 0.5186(8) 0.1298(4) 0.040(7) Uani 0.470(10) 1 d PG A 1
H6 H 1.1742 0.5433 0.1144 0.048 Uiso 0.470(10) 1 calc PR A 1
C7 C 0.9782(5) 0.5111(10) 0.0568(4) 0.041(4) Uani 0.470(10) 1 d PG . 1
C8 C 0.8435(4) 0.4742(12) 0.0798(5) 0.053(4) Uani 0.470(10) 1 d PG A 1
H8 H 0.7726 0.4692 0.0309 0.064 Uiso 0.470(10) 1 calc PR A 1
C9 C 0.8148(3) 0.4449(12) 0.1758(4) 0.051(4) Uani 0.470(10) 1 d PG A 1
H9 H 0.7247 0.4203 0.1912 0.062 Uiso 0.470(10) 1 calc PR A 1
C4' C 0.9259(5) 0.3993(10) 0.2392(4) 0.039(3) Uani 0.530(10) 1 d PG A 2
C5' C 1.0512(4) 0.4697(8) 0.2271(3) 0.038(6) Uani 0.530(10) 1 d PG A 2
H5' H 1.1143 0.4975 0.2831 0.045 Uiso 0.530(10) 1 calc PR A 2
C6' C 1.0822(3) 0.4985(8) 0.1312(3) 0.038(6) Uani 0.530(10) 1 d PG A 2
H6' H 1.1660 0.5456 0.1231 0.046 Uiso 0.530(10) 1 calc PR A 2
C7' C 0.9879(5) 0.4569(9) 0.0475(3) 0.042(3) Uani 0.530(10) 1 d PG . 2
C8' C 0.8626(6) 0.3865(11) 0.0597(4) 0.049(3) Uani 0.530(10) 1 d PG A 2
H8' H 0.7995 0.3587 0.0037 0.059 Uiso 0.530(10) 1 calc PR A 2
C9' C 0.8316(6) 0.3577(11) 0.1555(5) 0.048(3) Uani 0.530(10) 1 d PG A 2
H9' H 0.7478 0.3107 0.1637 0.057 Uiso 0.530(10) 1 calc PR A 2
C10 C 0.3888(5) 0.3345(5) 0.3692(4) 0.0293(10) Uani 1 1 d . . .
C11 C 0.3247(5) 0.1955(5) 0.3177(4) 0.0271(10) Uani 1 1 d . . .
C12 C 0.3511(5) 0.0848(5) 0.3586(4) 0.0280(10) Uani 1 1 d . . .
H12 H 0.4094 0.0980 0.4171 0.034 Uiso 1 1 calc R . .
C13 C 0.2914(5) -0.0437(5) 0.3127(4) 0.0283(10) Uani 1 1 d . . .
C14 C 0.2046(5) -0.0653(5) 0.2248(4) 0.0307(11) Uani 1 1 d . . .
H14 H 0.1652 -0.1527 0.1940 0.037 Uiso 1 1 calc R . .
C15 C 0.1766(5) 0.0447(5) 0.1826(4) 0.0310(11) Uani 1 1 d . A .
C16 C 0.2367(5) 0.1734(5) 0.2298(4) 0.0317(11) Uani 1 1 d . . .
H16 H 0.2182 0.2470 0.2025 0.038 Uiso 1 1 calc R . .
C17 C 0.3234(5) -0.1634(5) 0.3559(4) 0.0305(11) Uani 1 1 d . . .
C18 C 0.0848(6) 0.0216(5) 0.0881(4) 0.0385(13) Uani 1 1 d . . .
C19 C 0.0779(16) -0.0972(13) 0.0144(12) 0.052(4) Uani 0.470(10) 1 d P A 1
H19 H 0.1307 -0.1659 0.0235 0.062 Uiso 0.470(10) 1 calc PR A 1
C20 C -0.0042(16) -0.1179(14) -0.0722(12) 0.056(4) Uani 0.470(10) 1 d P . 1
H20 H -0.0055 -0.2001 -0.1221 0.067 Uiso 0.470(10) 1 calc PR A 1
C19' C -0.0141(14) -0.0807(11) 0.0672(10) 0.047(3) Uani 0.530(10) 1 d P A 2
H19' H -0.0234 -0.1395 0.1119 0.057 Uiso 0.530(10) 1 calc PR A 2
C20' C -0.1015(15) -0.1025(12) -0.0163(10) 0.054(4) Uani 0.530(10) 1 d P . 2
H20' H -0.1731 -0.1717 -0.0258 0.065 Uiso 0.530(10) 1 calc PR A 2
Mn1 Mn 0.58850(7) 0.36530(6) 0.58039(5) 0.0253(3) Uani 1 1 d . . .
N1 N 0.7707(5) 0.3787(5) 0.4803(4) 0.0423(11) Uani 1 1 d . A .
N2 N 0.8902(5) 0.3959(6) 0.3428(4) 0.0507(13) Uani 1 1 d . . .
O1 O 0.4578(5) 0.3497(4) 0.4503(3) 0.0600(13) Uani 1 1 d . A .
O2 O 0.3709(5) 0.4319(3) 0.3271(3) 0.0449(10) Uani 1 1 d . . .
O3 O 0.3863(4) -0.1392(4) 0.4435(3) 0.0444(10) Uani 1 1 d . . .
O4 O 0.2913(4) -0.2819(3) 0.3041(3) 0.0391(9) Uani 1 1 d . . .
O5 O 0.40(5) 0.32(7) 0.66(4) 0.09(9) Uani 0.470(10) 1 d P A 1
N3 N 0.201(2) 0.156(2) 0.653(2) 0.114(7) Uani 0.470(10) 1 d P A 1
C23 C 0.330(14) 0.216(15) 0.638(9) 0.104(18) Uani 0.470(10) 1 d P A 1
H23 H 0.3782 0.1502 0.5958 0.125 Uiso 0.470(10) 1 calc PR A 1
C22 C 0.166(3) 0.014(3) 0.606(2) 0.126(9) Uani 0.470(10) 1 d P A 1
H22A H 0.2473 -0.0267 0.5778 0.189 Uiso 0.470(10) 1 calc PR A 1
H22B H 0.0982 0.0041 0.5514 0.189 Uiso 0.470(10) 1 calc PR A 1
H22C H 0.1306 -0.0312 0.6583 0.189 Uiso 0.470(10) 1 calc PR A 1
C21 C 0.098(3) 0.227(3) 0.714(2) 0.129(10) Uani 0.470(10) 1 d P A 1
H21A H 0.1391 0.3107 0.7570 0.194 Uiso 0.470(10) 1 calc PR A 1
H21B H 0.0557 0.1711 0.7566 0.194 Uiso 0.470(10) 1 calc PR A 1
H21C H 0.0293 0.2456 0.6675 0.194 Uiso 0.470(10) 1 calc PR A 1
O5' O 0.40(4) 0.32(6) 0.66(3) 0.09(8) Uani 0.530(10) 1 d P A 2
N3' N 0.275(2) 0.143(2) 0.7353(18) 0.116(6) Uani 0.530(10) 1 d P A 2
C23' C 0.352(13) 0.197(14) 0.665(8) 0.104(16) Uani 0.530(10) 1 d P A 2
H23' H 0.3738 0.1301 0.6078 0.124 Uiso 0.530(10) 1 calc PR A 2
C22' C 0.238(3) -0.003(3) 0.712(2) 0.127(8) Uani 0.530(10) 1 d P A 2
H22D H 0.1420 -0.0223 0.6925 0.191 Uiso 0.530(10) 1 calc PR A 2
H22E H 0.2556 -0.0363 0.7733 0.191 Uiso 0.530(10) 1 calc PR A 2
H22F H 0.2919 -0.0475 0.6559 0.191 Uiso 0.530(10) 1 calc PR A 2
C21' C 0.225(3) 0.217(3) 0.831(2) 0.136(9) Uani 0.530(10) 1 d P A 2
H21D H 0.2229 0.3111 0.8295 0.203 Uiso 0.530(10) 1 calc PR A 2
H21E H 0.2841 0.2105 0.8880 0.203 Uiso 0.530(10) 1 calc PR A 2
H21F H 0.1333 0.1794 0.8409 0.203 Uiso 0.530(10) 1 calc PR A 2
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
C2 C1 N1 110.4(5) . .
C2 C1 H1 114.0 . .
N1 C1 H1 132.4 . .
C1 C2 N2 106.0(5) . .
C1 C2 H2 127.0 . .
N2 C2 H2 127.0 . .
N1 C3 N2 111.0(5) . .
N1 C3 H3 124.5 . .
N2 C3 H3 124.5 . .
C5 C4 C9 120.0 . .
C5 C4 N2 120.8(3) . .
C9 C4 N2 118.3(3) . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C8 120.0 . .
C6 C7 C7 115.3(6) . 2_765
C8 C7 C7 120.4(5) . 2_765
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C4 120.0 . .
C8 C9 H9 120.0 . .
C4 C9 H9 120.0 . .
C5' C4' C9' 120.0 . .
C5' C4' N2 116.8(4) . .
C9' C4' N2 122.1(4) . .
C4' C5' C6' 120.0 . .
C4' C5' H5' 120.0 . .
C6' C5' H5' 120.0 . .
C7' C6' C5' 120.0 . .
C7' C6' H6' 120.0 . .
C5' C6' H6' 120.0 . .
C6' C7' C8' 120.0 . .
C6' C7' C7' 114.3(6) . 2_765
C8' C7' C7' 122.3(5) . 2_765
C9' C8' C7' 120.0 . .
C9' C8' H8' 120.0 . .
C7' C8' H8' 120.0 . .
C8' C9' C4' 120.0 . .
C8' C9' H9' 120.0 . .
C4' C9' H9' 120.0 . .
O1 C10 O2 122.6(4) . .
O1 C10 C11 118.8(4) . .
O2 C10 C11 118.6(4) . .
C12 C11 C16 118.9(4) . .
C12 C11 C10 119.6(4) . .
C16 C11 C10 121.4(4) . .
C13 C12 C11 120.3(4) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 120.5(4) . .
C12 C13 C17 119.9(4) . .
C14 C13 C17 119.6(4) . .
C13 C14 C15 120.1(4) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 118.8(4) . .
C16 C15 C18 121.1(4) . .
C14 C15 C18 120.1(4) . .
C15 C16 C11 121.4(4) . .
C15 C16 H16 119.3 . .
C11 C16 H16 119.3 . .
O4 C17 O3 121.8(4) . .
O4 C17 C13 120.0(4) . .
O3 C17 C13 118.2(4) . .
O4 C17 Mn1 61.0(2) . 2_656
O3 C17 Mn1 61.2(2) . 2_656
C13 C17 Mn1 172.2(4) . 2_656
C19' C18 C19 50.4(8) . .
C19' C18 C20 95.6(9) . 2
C19 C18 C20 117.2(9) . 2
C19' C18 C20' 117.3(8) . 2
C19 C18 C20' 94.2(9) . 2
C20 C18 C20' 52.0(8) 2 2
C19' C18 C15 120.9(6) . .
C19 C18 C15 121.0(6) . .
C20 C18 C15 121.7(7) 2 .
C20' C18 C15 121.7(7) 2 .
C18 C19 C20 121.2(11) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C19 C20 C18 121.6(12) . 2
C19 C20 H20 119.2 . .
C18 C20 H20 119.2 2 .
C18 C19' C20' 122.5(10) . .
C18 C19' H19' 118.7 . .
C20' C19' H19' 118.7 . .
C19' C20' C18 120.0(11) . 2
C19' C20' H20' 120.0 . .
C18 C20' H20' 120.0 2 .
O1 Mn1 O2 113.60(15) . 2_666
O1 Mn1 O5 85(10) . .
O2 Mn1 O5 95(10) 2_666 .
O1 Mn1 O5' 85(10) . .
O2 Mn1 O5' 96(10) 2_666 .
O5 Mn1 O5' 1(10) . .
O1 Mn1 N1 89.7(2) . .
O2 Mn1 N1 94.37(18) 2_666 .
O5 Mn1 N1 170(10) . .
O5' Mn1 N1 170(10) . .
O1 Mn1 O4 154.68(15) . 2_656
O2 Mn1 O4 91.36(13) 2_666 2_656
O5 Mn1 O4 89(10) . 2_656
O5' Mn1 O4 88(10) . 2_656
N1 Mn1 O4 92.63(16) . 2_656
O1 Mn1 O3 97.28(15) . 2_656
O2 Mn1 O3 149.04(14) 2_666 2_656
O5 Mn1 O3 85(10) . 2_656
O5' Mn1 O3 84(10) . 2_656
N1 Mn1 O3 87.70(17) . 2_656
O4 Mn1 O3 57.68(12) 2_656 2_656
O1 Mn1 C17 126.09(15) . 2_656
O2 Mn1 C17 119.94(15) 2_666 2_656
O5 Mn1 C17 84(10) . 2_656
O5' Mn1 C17 84(10) . 2_656
N1 Mn1 C17 92.06(16) . 2_656
O4 Mn1 C17 28.66(14) 2_656 2_656
O3 Mn1 C17 29.13(14) 2_656 2_656
C3 N1 C1 105.6(5) . .
C3 N1 Mn1 125.3(4) . .
C1 N1 Mn1 128.4(4) . .
C3 N2 C2 106.9(5) . .
C3 N2 C4' 130.5(5) . .
C2 N2 C4' 121.4(5) . .
C3 N2 C4 119.8(5) . .
C2 N2 C4 132.4(5) . .
C4' N2 C4 20.68(9) . .
C10 O1 Mn1 174.8(5) . .
C10 O2 Mn1 118.1(3) . 2_666
C17 O3 Mn1 89.7(3) . 2_656
C17 O4 Mn1 90.4(3) . 2_656
C23 O5 Mn1 126(10) . .
C23 N3 C21 124(7) . .
C23 N3 C22 119(7) . .
C21 N3 C22 117(2) . .
O5 C23 N3 144(10) . .
O5 C23 H23 108.2 . .
N3 C23 H23 108.2 . .
C23' O5' Mn1 126(10) . .
C23' N3' C21' 126(6) . .
C23' N3' C22' 119(6) . .
C21' N3' C22' 115(2) . .
O5' C23' N3' 136(10) . .
O5' C23' H23' 111.9 . .
N3' C23' H23' 111.9 . .
N3' C22' H22D 109.5 . .
N3' C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
N3' C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
N3' C21' H21D 109.5 . .
N3' C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
N3' C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.345(9) .
C1 N1 1.361(8) .
C1 H1 0.8674 .
C2 N2 1.362(8) .
C2 H2 0.9300 .
C3 N1 1.308(7) .
C3 N2 1.356(8) .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 C9 1.3900 .
C4 N2 1.502(7) .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 C8 1.3900 .
C7 C7 1.529(10) 2_765
C8 C9 1.3900 .
C8 H8 0.9300 .
C9 H9 0.9300 .
C4' C5' 1.3900 .
C4' C9' 1.3901 .
C4' N2 1.417(6) .
C5' C6' 1.3900 .
C5' H5' 0.9300 .
C6' C7' 1.3900 .
C6' H6' 0.9300 .
C7' C8' 1.3900 .
C7' C7' 1.694(11) 2_765
C8' C9' 1.3900 .
C8' H8' 0.9300 .
C9' H9' 0.9300 .
C10 O1 1.228(6) .
C10 O2 1.264(6) .
C10 C11 1.490(6) .
C11 C12 1.395(6) .
C11 C16 1.398(6) .
C12 C13 1.374(7) .
C12 H12 0.9300 .
C13 C14 1.391(6) .
C13 C17 1.509(6) .
C14 C15 1.403(7) .
C14 H14 0.9300 .
C15 C16 1.381(7) .
C15 C18 1.487(6) .
C16 H16 0.9300 .
C17 O4 1.244(6) .
C17 O3 1.263(6) .
C17 Mn1 2.595(5) 2_656
C18 C19' 1.329(13) .
C18 C19 1.351(15) .
C18 C20 1.357(14) 2
C18 C20' 1.392(13) 2
C19 C20 1.352(18) .
C19 H19 0.9300 .
C20 C18 1.357(14) 2
C20 H20 0.9300 .
C19' C20' 1.348(15) .
C19' H19' 0.9300 .
C20' C18 1.392(13) 2
C20' H20' 0.9300 .
Mn1 O1 2.093(4) .
Mn1 O2 2.128(4) 2_666
Mn1 O5 2.2(4) .
Mn1 O5' 2.2(4) .
Mn1 N1 2.236(5) .
Mn1 O4 2.269(3) 2_656
Mn1 O3 2.273(4) 2_656
Mn1 C17 2.595(5) 2_656
O2 Mn1 2.128(3) 2_666
O3 Mn1 2.273(4) 2_656
O4 Mn1 2.269(3) 2_656
O5 C23 1.2(7) .
N3 C23 1.38(15) .
N3 C21 1.42(3) .
N3 C22 1.44(3) .
C23 H23 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
O5' C23' 1.3(6) .
N3' C23' 1.38(11) .
N3' C21' 1.42(3) .
N3' C22' 1.45(3) .
C23' H23' 0.9300 .
C22' H22D 0.9600 .
C22' H22E 0.9600 .
C22' H22F 0.9600 .
C21' H21D 0.9600 .
C21' H21E 0.9600 .
C21' H21F 0.9600 .
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
N1 C1 C2 N2 0.3(8) . .
C9 C4 C5 C6 0.0 . .
N2 C4 C5 C6 168.7(7) . .
C4 C5 C6 C7 0.0 . .
C5 C6 C7 C8 0.0 . .
C5 C6 C7 C7 -156.8(12) . 2_765
C6 C7 C8 C9 0.0 . .
C7 C7 C8 C9 155.6(13) 2_765 .
C7 C8 C9 C4 0.0 . .
C5 C4 C9 C8 0.0 . .
N2 C4 C9 C8 -169.0(7) . .
C9' C4' C5' C6' 0.0 . .
N2 C4' C5' C6' -168.5(7) . .
C4' C5' C6' C7' 0.0 . .
C5' C6' C7' C8' 0.0 . .
C5' C6' C7' C7' 159.7(11) . 2_765
C6' C7' C8' C9' 0.0 . .
C7' C7' C8' C9' -158.0(12) 2_765 .
C7' C8' C9' C4' 0.0 . .
C5' C4' C9' C8' 0.0 . .
N2 C4' C9' C8' 167.8(8) . .
O1 C10 C11 C12 -4.0(7) . .
O2 C10 C11 C12 175.4(5) . .
O1 C10 C11 C16 175.1(5) . .
O2 C10 C11 C16 -5.5(7) . .
C16 C11 C12 C13 0.1(7) . .
C10 C11 C12 C13 179.2(4) . .
C11 C12 C13 C14 0.4(8) . .
C11 C12 C13 C17 178.4(4) . .
C12 C13 C14 C15 -0.5(8) . .
C17 C13 C14 C15 -178.5(5) . .
C13 C14 C15 C16 0.1(8) . .
C13 C14 C15 C18 179.5(5) . .
C14 C15 C16 C11 0.4(8) . .
C18 C15 C16 C11 -179.1(5) . .
C12 C11 C16 C15 -0.5(8) . .
C10 C11 C16 C15 -179.6(5) . .
C12 C13 C17 O4 -166.5(5) . .
C14 C13 C17 O4 11.6(7) . .
C12 C13 C17 O3 11.7(7) . .
C14 C13 C17 O3 -170.3(5) . .
C12 C13 C17 Mn1 -71(3) . 2_656
C14 C13 C17 Mn1 107(3) . 2_656
C16 C15 C18 C19' -152.3(9) . .
C14 C15 C18 C19' 28.3(11) . .
C16 C15 C18 C19 148.2(10) . .
C14 C15 C18 C19 -31.3(12) . .
C16 C15 C18 C20 -32.0(12) . 2
C14 C15 C18 C20 148.5(10) . 2
C16 C15 C18 C20' 30.0(11) . 2
C14 C15 C18 C20' -149.4(9) . 2
C19' C18 C19 C20 74.5(16) . .
C20 C18 C19 C20 1(2) 2 .
C20' C18 C19 C20 -47.9(18) 2 .
C15 C18 C19 C20 -179.2(13) . .
C18 C19 C20 C18 -1(3) . 2
C19 C18 C19' C20' -75.3(15) . .
C20 C18 C19' C20' 45.8(17) 2 .
C20' C18 C19' C20' -4(2) 2 .
C15 C18 C19' C20' 178.2(11) . .
C18 C19' C20' C18 4(2) . 2
N2 C3 N1 C1 0.9(8) . .
N2 C3 N1 Mn1 -170.5(4) . .
C2 C1 N1 C3 -0.7(8) . .
C2 C1 N1 Mn1 170.3(5) . .
O1 Mn1 N1 C3 23.4(6) . .
O2 Mn1 N1 C3 -90.3(6) 2_666 .
O5 Mn1 N1 C3 81(79) . .
O5' Mn1 N1 C3 84(65) . .
O4 Mn1 N1 C3 178.2(6) 2_656 .
O3 Mn1 N1 C3 120.7(6) 2_656 .
C17 Mn1 N1 C3 149.5(6) 2_656 .
O1 Mn1 N1 C1 -146.0(5) . .
O2 Mn1 N1 C1 100.4(5) 2_666 .
O5 Mn1 N1 C1 -89(79) . .
O5' Mn1 N1 C1 -85(65) . .
O4 Mn1 N1 C1 8.8(5) 2_656 .
O3 Mn1 N1 C1 -48.7(5) 2_656 .
C17 Mn1 N1 C1 -19.9(5) 2_656 .
N1 C3 N2 C2 -0.7(8) . .
N1 C3 N2 C4' 167.0(7) . .
N1 C3 N2 C4 -171.2(6) . .
C1 C2 N2 C3 0.2(8) . .
C1 C2 N2 C4' -168.9(6) . .
C1 C2 N2 C4 169.1(7) . .
C5' C4' N2 C3 133.1(7) . .
C9' C4' N2 C3 -35.1(11) . .
C5' C4' N2 C2 -60.7(9) . .
C9' C4' N2 C2 131.1(6) . .
C5' C4' N2 C4 67.5(3) . .
C9' C4' N2 C4 -100.7(4) . .
C5 C4 N2 C3 149.1(6) . .
C9 C4 N2 C3 -42.0(8) . .
C5 C4 N2 C2 -18.6(11) . .
C9 C4 N2 C2 150.3(7) . .
C5 C4 N2 C4' -83.8(4) . .
C9 C4 N2 C4' 85.1(4) . .
O2 C10 O1 Mn1 -111(4) . .
C11 C10 O1 Mn1 68(4) . .
O2 Mn1 O1 C10 130(4) 2_666 .
O5 Mn1 O1 C10 -136(19) . .
O5' Mn1 O1 C10 -135(17) . .
N1 Mn1 O1 C10 36(4) . .
O4 Mn1 O1 C10 -60(5) 2_656 .
O3 Mn1 O1 C10 -52(4) 2_656 .
C17 Mn1 O1 C10 -57(4) 2_656 .
O1 C10 O2 Mn1 -17.8(7) . 2_666
C11 C10 O2 Mn1 162.8(3) . 2_666
O4 C17 O3 Mn1 6.9(5) . 2_656
C13 C17 O3 Mn1 -171.2(4) . 2_656
O3 C17 O4 Mn1 -7.0(5) . 2_656
C13 C17 O4 Mn1 171.1(4) . 2_656
O1 Mn1 O5 C23 66(38) . .
O2 Mn1 O5 C23 179(38) 2_666 .
O5' Mn1 O5 C23 -40(100) . .
N1 Mn1 O5 C23 8(100) . .
O4 Mn1 O5 C23 -90(39) 2_656 .
O3 Mn1 O5 C23 -32(38) 2_656 .
C17 Mn1 O5 C23 -61(39) 2_656 .
Mn1 O5 C23 N3 -165(14) . .
C21 N3 C23 O5 1(38) . .
C22 N3 C23 O5 -179(37) . .
O1 Mn1 O5' C23' 93(33) . .
O2 Mn1 O5' C23' -154(32) 2_666 .
O5 Mn1 O5' C23' 167(100) . .
N1 Mn1 O5' C23' 32(88) . .
O4 Mn1 O5' C23' -63(32) 2_656 .
O3 Mn1 O5' C23' -5(31) 2_656 .
C17 Mn1 O5' C23' -34(31) 2_656 .
Mn1 O5' C23' N3' 150(17) . .
C21' N3' C23' O5' 0(33) . .
C22' N3' C23' O5' 180(31) . .
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 -0.076 0.036 0.407 506 137 ' '
