#------------------------------------------------------------------------------
#$Date: 2017-05-24 05:04:33 +0300 (Wed, 24 May 2017) $
#$Revision: 196926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/30/7043095.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_7043095
loop_
_publ_author_name
'Luo, Hai Qiang'
'Xin, Xiao Han'
'Zhang, Pan'
'Yan, Zhi Shuo'
'Zhou, Qingfeng'
'Gong, Yun'
'Lin, Jianhua'
_publ_section_title
;
 The Photocurrent Response in the Perovskite Device Based on Coordination
 Polymer: Structure, Topology, Band Gap and Matched Energy Level
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01161J
_journal_year                    2017
_chemical_formula_sum            'C49 H45 Mn2 N3 O11'
_chemical_formula_weight         961.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-28 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.511(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3946(9)
_cell_length_b                   28.293(3)
_cell_length_c                   15.2096(14)
_cell_measurement_reflns_used    2943
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.490
_cell_measurement_theta_min      2.335
_cell_volume                     4787.0(8)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0783
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20028
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         8418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0531
_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)+(0.0327P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                4259
_reflns_number_total             8418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01161j2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        4787.0(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7043095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O5 O 0.4581(3) 0.23914(9) 0.77297(19) 0.0669(8) Uani 1 1 d .
O6 O 0.2916(3) 0.21785(9) 0.67471(19) 0.0631(8) Uani 1 1 d .
C27 C 0.3961(4) 0.21047(15) 0.7199(3) 0.0519(11) Uani 1 1 d .
O3 O 1.4440(3) 0.26459(9) -0.03904(17) 0.0619(8) Uani 1 1 d .
C14 C 1.4906(4) 0.22584(16) -0.0082(3) 0.0553(11) Uani 1 1 d .
C15 C 1.4189(3) 0.18125(14) -0.0340(3) 0.0494(10) Uani 1 1 d .
C20 C 1.3023(4) 0.18323(13) -0.0857(3) 0.0521(11) Uani 1 1 d .
C16 C 1.4706(4) 0.13721(16) -0.0121(3) 0.0661(13) Uani 1 1 d .
C17 C 1.4073(4) 0.09586(15) -0.0414(3) 0.0682(13) Uani 1 1 d .
C19 C 1.2384(4) 0.14203(15) -0.1123(3) 0.0567(11) Uani 1 1 d .
C18 C 1.2916(4) 0.09775(14) -0.0913(3) 0.0552(11) Uani 1 1 d .
Mn1 Mn 0.96193(5) 0.19525(2) 0.34283(4) 0.04703(19) Uani 1 1 d .
Mn2 Mn 0.69524(5) 0.21854(2) 0.17252(4) 0.04675(19) Uani 1 1 d .
N1 N 1.3567(3) 0.21480(13) 0.4267(2) 0.0622(10) Uani 1 1 d .
N2 N 1.0554(3) 0.10327(12) 0.5725(3) 0.0656(10) Uani 1 1 d .
N3 N 0.3426(4) 0.2656(2) 0.2035(3) 0.1104(17) Uani 1 1 d .
O1 O 0.9676(3) 0.15385(9) 0.22712(19) 0.0658(8) Uani 1 1 d .
O2 O 0.8145(3) 0.17611(10) 0.11705(18) 0.0680(9) Uani 1 1 d .
O4 O 1.5907(3) 0.22194(11) 0.04296(19) 0.0757(9) Uani 1 1 d .
O7 O 0.7632(2) 0.19070(8) 0.31510(15) 0.0463(7) Uani 1 1 d .
O8 O 0.6129(3) 0.15297(9) 0.22878(18) 0.0632(8) Uani 1 1 d .
O9 O 1.1624(3) 0.19870(12) 0.3720(2) 0.0839(10) Uani 1 1 d .
O10 O 0.9981(3) 0.13268(9) 0.4298(2) 0.0679(9) Uani 1 1 d .
O11 O 0.5453(3) 0.25703(11) 0.2184(2) 0.0822(10) Uani 1 1 d .
C1 C 1.1076(4) 0.04402(13) -0.1095(3) 0.0557(11) Uani 1 1 d .
C2 C 1.2226(4) 0.05388(14) -0.1256(3) 0.0577(12) Uani 1 1 d .
C3 C 1.2706(5) 0.02321(16) -0.1817(3) 0.0803(15) Uani 1 1 d .
H3 H 1.3468 0.0289 -0.1921 0.096 Uiso 1 1 calc R
C4 C 1.2045(6) -0.01558(17) -0.2216(4) 0.0948(18) Uani 1 1 d .
H4 H 1.2377 -0.0359 -0.2577 0.114 Uiso 1 1 calc R
C5 C 1.0919(6) -0.02398(16) -0.2085(4) 0.0902(17) Uani 1 1 d .
H5 H 1.0473 -0.0492 -0.2373 0.108 Uiso 1 1 calc R
C6 C 1.0437(5) 0.00533(15) -0.1519(3) 0.0738(14) Uani 1 1 d .
H6 H 0.9674 -0.0010 -0.1422 0.089 Uiso 1 1 calc R
C7 C 0.9093(4) 0.15434(14) 0.1464(3) 0.0521(11) Uani 1 1 d .
C8 C 0.9609(4) 0.12593(13) 0.0796(3) 0.0475(10) Uani 1 1 d .
C9 C 1.0756(4) 0.10926(13) 0.1022(3) 0.0572(12) Uani 1 1 d .
H9 H 1.1219 0.1154 0.1593 0.069 Uiso 1 1 calc R
C10 C 1.1252(4) 0.08309(14) 0.0410(3) 0.0603(12) Uani 1 1 d .
H10 H 1.2041 0.0725 0.0578 0.072 Uiso 1 1 calc R
C11 C 1.0574(4) 0.07276(13) -0.0451(3) 0.0507(11) Uani 1 1 d .
C12 C 0.9405(4) 0.08866(15) -0.0660(3) 0.0643(12) Uani 1 1 d .
H12 H 0.8925 0.0817 -0.1222 0.077 Uiso 1 1 calc R
C13 C 0.8920(4) 0.11531(14) -0.0041(3) 0.0636(12) Uani 1 1 d .
H13 H 0.8129 0.1258 -0.0199 0.076 Uiso 1 1 calc R
H16 H 1.5482 0.1351 0.0227 0.076 Uiso 1 1 d R
H17 H 1.4436 0.0667 -0.0272 0.076 Uiso 1 1 d R
H19 H 1.1591 0.1439 -0.1447 0.076 Uiso 1 1 d R
H20 H 1.2662 0.2123 -0.1020 0.076 Uiso 1 1 d R
C21 C 0.6762(3) 0.02469(13) 0.5925(3) 0.0487(10) Uani 1 1 d .
C22 C 0.6320(3) 0.03340(12) 0.6701(3) 0.0456(10) Uani 1 1 d .
C23 C 0.6460(4) -0.00159(15) 0.7366(3) 0.0619(12) Uani 1 1 d .
H23 H 0.6182 0.0040 0.7888 0.074 Uiso 1 1 calc R
C24 C 0.7000(4) -0.04403(15) 0.7261(4) 0.0735(14) Uani 1 1 d .
H24 H 0.7072 -0.0670 0.7707 0.088 Uiso 1 1 calc R
C25 C 0.7432(4) -0.05275(15) 0.6503(4) 0.0721(14) Uani 1 1 d .
H25 H 0.7808 -0.0813 0.6439 0.087 Uiso 1 1 calc R
C26 C 0.7307(4) -0.01906(14) 0.5836(3) 0.0645(13) Uani 1 1 d .
H26 H 0.7588 -0.0254 0.5318 0.077 Uiso 1 1 calc R
C28 C 0.4528(3) 0.16352(12) 0.7080(3) 0.0430(10) Uani 1 1 d .
C29 C 0.5490(4) 0.14729(14) 0.7727(3) 0.0547(11) Uani 1 1 d .
H29 H 0.5764 0.1650 0.8246 0.066 Uiso 1 1 calc R
C30 C 0.6053(4) 0.10491(14) 0.7613(3) 0.0540(11) Uani 1 1 d .
H30 H 0.6688 0.0942 0.8061 0.065 Uiso 1 1 calc R
C31 C 0.5673(3) 0.07823(13) 0.6831(3) 0.0444(10) Uani 1 1 d .
C32 C 0.4706(4) 0.09448(13) 0.6183(3) 0.0527(11) Uani 1 1 d .
H32 H 0.4444 0.0772 0.5657 0.063 Uiso 1 1 calc R
C33 C 0.4129(3) 0.13611(13) 0.6313(3) 0.0505(11) Uani 1 1 d .
H33 H 0.3464 0.1459 0.5882 0.061 Uiso 1 1 calc R
C34 C 0.6849(4) 0.15769(14) 0.3012(3) 0.0484(10) Uani 1 1 d .
C35 C 0.6791(3) 0.12424(13) 0.3783(3) 0.0451(10) Uani 1 1 d .
C36 C 0.7327(3) 0.13593(13) 0.4669(3) 0.0499(11) Uani 1 1 d .
H36 H 0.7715 0.1649 0.4795 0.060 Uiso 1 1 calc R
C37 C 0.7286(4) 0.10457(13) 0.5365(3) 0.0509(11) Uani 1 1 d .
H37 H 0.7635 0.1129 0.5955 0.061 Uiso 1 1 calc R
C38 C 0.6722(3) 0.06054(13) 0.5183(3) 0.0479(10) Uani 1 1 d .
C39 C 0.6168(4) 0.04968(13) 0.4298(3) 0.0537(11) Uani 1 1 d .
H39 H 0.5779 0.0208 0.4169 0.064 Uiso 1 1 calc R
C40 C 0.6188(4) 0.08130(14) 0.3607(3) 0.0529(11) Uani 1 1 d .
H40 H 0.5796 0.0738 0.3021 0.064 Uiso 1 1 calc R
C41 C 1.2425(4) 0.22297(17) 0.4182(3) 0.0696(13) Uani 1 1 d .
H41 H 1.2199 0.2487 0.4488 0.084 Uiso 1 1 calc R
C42 C 1.3992(5) 0.17550(17) 0.3817(4) 0.1033(18) Uani 1 1 d .
H42A H 1.4272 0.1509 0.4245 0.155 Uiso 1 1 calc R
H42B H 1.4639 0.1858 0.3551 0.155 Uiso 1 1 calc R
H42C H 1.3347 0.1637 0.3355 0.155 Uiso 1 1 calc R
C43 C 1.4472(5) 0.24276(19) 0.4862(4) 0.121(2) Uani 1 1 d .
H43A H 1.4953 0.2592 0.4514 0.181 Uiso 1 1 calc R
H43B H 1.4977 0.2223 0.5287 0.181 Uiso 1 1 calc R
H43C H 1.4087 0.2653 0.5179 0.181 Uiso 1 1 calc R
C44 C 1.0426(4) 0.13764(15) 0.5111(4) 0.0673(13) Uani 1 1 d .
H44 H 1.0691 0.1677 0.5309 0.081 Uiso 1 1 calc R
C45 C 1.0212(5) 0.05564(14) 0.5468(3) 0.0920(17) Uani 1 1 d .
H45A H 1.0007 0.0534 0.4823 0.138 Uiso 1 1 calc R
H45B H 0.9529 0.0469 0.5707 0.138 Uiso 1 1 calc R
H45C H 1.0870 0.0348 0.5701 0.138 Uiso 1 1 calc R
C46 C 1.1070(5) 0.11250(18) 0.6678(3) 0.1039(19) Uani 1 1 d .
H46A H 1.1780 0.0937 0.6870 0.156 Uiso 1 1 calc R
H46B H 1.0493 0.1045 0.7030 0.156 Uiso 1 1 calc R
H46C H 1.1275 0.1454 0.6759 0.156 Uiso 1 1 calc R
C47 C 0.4421(6) 0.2436(2) 0.1906(4) 0.0968(18) Uani 1 1 d .
H47 H 0.4314 0.2157 0.1575 0.116 Uiso 1 1 calc R
C48 C 0.3564(7) 0.3086(3) 0.2603(6) 0.166(3) Uani 1 1 d .
H48A H 0.4380 0.3110 0.2936 0.248 Uiso 1 1 calc R
H48B H 0.3034 0.3067 0.3015 0.248 Uiso 1 1 calc R
H48C H 0.3366 0.3359 0.2227 0.248 Uiso 1 1 calc R
C49 C 0.2260(6) 0.2478(4) 0.1655(4) 0.215(5) Uani 1 1 d .
H49A H 0.1824 0.2706 0.1244 0.322 Uiso 1 1 calc R
H49B H 0.1839 0.2417 0.2126 0.322 Uiso 1 1 calc R
H49C H 0.2330 0.2189 0.1338 0.322 Uiso 1 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'
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
C27 O5 Mn1 146.5(3) . 4_566
C27 O6 Mn2 125.5(3) . 4_566
O5 C27 O6 125.5(4) . .
O5 C27 C28 116.9(4) . .
O6 C27 C28 117.5(4) . .
C14 O3 Mn1 130.8(3) . 4_665
O4 C14 O3 124.5(4) . .
O4 C14 C15 117.5(4) . .
O3 C14 C15 118.0(4) . .
C16 C15 C20 118.4(4) . .
C16 C15 C14 120.7(4) . .
C20 C15 C14 120.7(4) . .
C19 C20 C15 120.5(4) . .
C15 C16 C17 120.8(4) . .
C18 C17 C16 120.8(4) . .
C20 C19 C18 120.8(4) . .
C17 C18 C19 118.6(4) . .
C17 C18 C2 121.9(4) . .
C19 C18 C2 119.5(4) . .
O1 Mn1 O5 93.91(11) . 4_665
O1 Mn1 O3 176.02(12) . 4_566
O5 Mn1 O3 87.78(10) 4_665 4_566
O1 Mn1 O10 91.08(11) . .
O5 Mn1 O10 169.21(12) 4_665 .
O3 Mn1 O10 87.86(11) 4_566 .
O1 Mn1 O7 91.33(10) . .
O5 Mn1 O7 92.62(10) 4_665 .
O3 Mn1 O7 84.99(10) 4_566 .
O10 Mn1 O7 96.82(10) . .
O1 Mn1 O9 88.60(12) . .
O5 Mn1 O9 88.33(12) 4_665 .
O3 Mn1 O9 95.06(12) 4_566 .
O10 Mn1 O9 82.23(12) . .
O7 Mn1 O9 179.05(11) . .
O4 Mn2 O6 99.55(11) 1_455 4_665
O4 Mn2 O2 86.20(12) 1_455 .
O6 Mn2 O2 96.50(11) 4_665 .
O4 Mn2 O11 87.38(13) 1_455 .
O6 Mn2 O11 90.58(11) 4_665 .
O2 Mn2 O11 171.14(12) . .
O4 Mn2 O7 158.06(10) 1_455 .
O6 Mn2 O7 102.23(10) 4_665 .
O2 Mn2 O7 93.90(10) . .
O11 Mn2 O7 89.79(11) . .
O4 Mn2 O8 101.09(11) 1_455 .
O6 Mn2 O8 158.05(11) 4_665 .
O2 Mn2 O8 92.24(11) . .
O11 Mn2 O8 83.01(11) . .
O7 Mn2 O8 56.97(9) . .
C41 N1 C42 121.4(4) . .
C41 N1 C43 121.8(4) . .
C42 N1 C43 116.7(4) . .
C44 N2 C45 120.8(4) . .
C44 N2 C46 121.5(4) . .
C45 N2 C46 117.7(4) . .
C47 N3 C49 121.3(7) . .
C47 N3 C48 118.7(6) . .
C49 N3 C48 120.0(6) . .
C7 O1 Mn1 134.0(3) . .
C7 O2 Mn2 136.2(3) . .
C14 O4 Mn2 149.6(3) . 1_655
C34 O7 Mn1 136.3(2) . .
C34 O7 Mn2 90.8(2) . .
Mn1 O7 Mn2 106.48(10) . .
C34 O8 Mn2 89.9(2) . .
C41 O9 Mn1 137.5(3) . .
C44 O10 Mn1 119.5(3) . .
C47 O11 Mn2 118.6(4) . .
C6 C1 C2 119.1(4) . .
C6 C1 C11 120.0(4) . .
C2 C1 C11 120.9(4) . .
C3 C2 C1 118.7(4) . .
C3 C2 C18 118.5(4) . .
C1 C2 C18 122.6(4) . .
C4 C3 C2 120.4(5) . .
C5 C4 C3 120.7(5) . .
C4 C5 C6 119.8(5) . .
C5 C6 C1 121.2(5) . .
O2 C7 O1 126.1(4) . .
O2 C7 C8 117.2(4) . .
O1 C7 C8 116.7(4) . .
C9 C8 C13 118.8(4) . .
C9 C8 C7 120.4(4) . .
C13 C8 C7 120.8(4) . .
C8 C9 C10 121.3(4) . .
C9 C10 C11 120.8(4) . .
C12 C11 C10 117.3(4) . .
C12 C11 C1 121.3(4) . .
C10 C11 C1 121.3(4) . .
C11 C12 C13 121.3(4) . .
C8 C13 C12 120.5(4) . .
C22 C21 C26 118.9(4) . .
C22 C21 C38 123.6(3) . .
C26 C21 C38 117.5(4) . .
C23 C22 C21 118.6(4) . .
C23 C22 C31 119.0(4) . .
C21 C22 C31 122.4(3) . .
C24 C23 C22 121.2(4) . .
C25 C24 C23 120.4(4) . .
C24 C25 C26 119.8(4) . .
C25 C26 C21 121.1(4) . .
C29 C28 C33 118.4(3) . .
C29 C28 C27 120.2(4) . .
C33 C28 C27 121.4(4) . .
C28 C29 C30 121.0(4) . .
C29 C30 C31 120.5(4) . .
C32 C31 C30 118.6(3) . .
C32 C31 C22 121.5(4) . .
C30 C31 C22 119.9(3) . .
C33 C32 C31 120.6(4) . .
C32 C33 C28 121.0(4) . .
O8 C34 O7 122.3(4) . .
O8 C34 C35 119.5(4) . .
O7 C34 C35 118.2(4) . .
C36 C35 C40 119.2(4) . .
C36 C35 C34 121.0(4) . .
C40 C35 C34 119.8(4) . .
C35 C36 C37 120.3(4) . .
C36 C37 C38 120.5(4) . .
C39 C38 C37 118.7(4) . .
C39 C38 C21 120.6(4) . .
C37 C38 C21 120.7(4) . .
C40 C39 C38 120.9(4) . .
C39 C40 C35 120.4(4) . .
O9 C41 N1 124.0(5) . .
O10 C44 N2 125.1(4) . .
O11 C47 N3 125.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 C27 1.250(4) .
O5 Mn1 2.134(3) 4_566
O6 C27 1.256(5) .
O6 Mn2 2.105(3) 4_566
C27 C28 1.505(5) .
O3 C14 1.263(4) .
O3 Mn1 2.173(3) 4_665
C14 O4 1.238(5) .
C14 C15 1.508(5) .
C15 C16 1.388(5) .
C15 C20 1.391(5) .
C20 C19 1.388(5) .
C16 C17 1.396(5) .
C17 C18 1.373(6) .
C19 C18 1.398(5) .
C18 C2 1.501(5) .
Mn1 O1 2.127(3) .
Mn1 O5 2.134(3) 4_665
Mn1 O3 2.173(3) 4_566
Mn1 O10 2.195(3) .
Mn1 O7 2.215(3) .
Mn1 O9 2.233(3) .
Mn2 O4 2.072(3) 1_455
Mn2 O6 2.105(3) 4_665
Mn2 O2 2.120(3) .
Mn2 O11 2.261(3) .
Mn2 O7 2.279(2) .
Mn2 O8 2.324(3) .
N1 C41 1.299(5) .
N1 C42 1.444(5) .
N1 C43 1.451(5) .
N2 C44 1.334(5) .
N2 C45 1.434(5) .
N2 C46 1.465(5) .
N3 C47 1.345(6) .
N3 C49 1.421(7) .
N3 C48 1.481(8) .
O1 C7 1.262(4) .
O2 C7 1.240(4) .
O4 Mn2 2.072(3) 1_655
O7 C34 1.278(4) .
O8 C34 1.229(4) .
O9 C41 1.233(5) .
O10 C44 1.239(5) .
O11 C47 1.220(6) .
C1 C6 1.393(5) .
C1 C2 1.412(5) .
C1 C11 1.480(5) .
C2 C3 1.407(5) .
C3 C4 1.393(6) .
C4 C5 1.362(7) .
C5 C6 1.391(6) .
C7 C8 1.512(5) .
C8 C9 1.362(5) .
C8 C13 1.376(5) .
C9 C10 1.400(5) .
C10 C11 1.399(5) .
C11 C12 1.376(5) .
C12 C13 1.409(5) .
C21 C22 1.402(5) .
C21 C26 1.405(5) .
C21 C38 1.511(5) .
C22 C23 1.399(5) .
C22 C31 1.501(5) .
C23 C24 1.374(5) .
C24 C25 1.371(6) .
C25 C26 1.376(5) .
C28 C29 1.384(5) .
C28 C33 1.393(5) .
C29 C30 1.388(5) .
C30 C31 1.396(5) .
C31 C32 1.389(5) .
C32 C33 1.384(5) .
C34 C35 1.520(5) .
C35 C36 1.393(5) .
C35 C40 1.393(5) .
C36 C37 1.389(5) .
C37 C38 1.402(5) .
C38 C39 1.392(5) .
C39 C40 1.384(5) .
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 0.034 0.444 0.632 16 1 ' '
2 -0.035 0.556 0.368 16 1 ' '
3 0.180 0.469 0.479 35 3 ' '
4 0.153 0.635 0.353 10 1 ' '
5 0.325 0.969 0.017 36 2 ' '
6 0.347 0.135 0.147 10 1 ' '
7 0.474 0.945 0.863 14 1 ' '
8 0.537 0.057 0.134 16 1 ' '
9 0.680 0.030 0.979 35 3 ' '
10 0.653 0.865 0.853 10 1 ' '
11 0.820 0.530 0.521 34 2 ' '
12 0.847 0.365 0.647 10 1 ' '
