#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:11:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180531 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/00/7220010.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_7220010
loop_
_publ_author_name
'Zhang, Hong-Mei'
'Yang, Jin'
'Liu, Ying-Ying'
'Kang, Da-Wei'
'Ma, Jian-Fang'
_publ_section_title
;
 A family of coordination polymers assembled with a flexible
 hexacarboxylate ligand and auxiliary N-donor ligands: syntheses,
 structures, and physical properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3181
_journal_paper_doi               10.1039/C5CE00181A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C112 H98 Mn5 O44'
_chemical_formula_sum            'C112 H98 Mn5 O44'
_chemical_formula_weight         2422.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.084(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.7488(9)
_cell_length_b                   12.8214(9)
_cell_length_c                   30.458(2)
_cell_measurement_reflns_used    2384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2374
_cell_measurement_theta_min      2.9726
_cell_volume                     5874.5(7)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0756
_diffrn_reflns_av_sigmaI/netI    0.1353
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            23006
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.8777
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2494
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
one free ethanol and two lattice water molecules were removed from the 
asymmetric unit by the SQUEEZE process.
;
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10714
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0830
_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)+(0.0200P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                4582
_reflns_number_total             10714
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ce00181a2.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
'Adding full bibliography for 7220010--7220018.cif.'
_cod_original_cell_volume        5874.5(6)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7220010
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.5000 0.0000 0.5000 0.0568(4) Uani 1 2 d S
Mn2 Mn 0.61678(6) -0.03509(9) 0.63630(4) 0.0587(3) Uani 1 1 d .
Mn3 Mn -0.15536(6) 1.06531(10) 0.20871(4) 0.0636(4) Uani 1 1 d .
C1 C 0.4448(4) 0.0892(6) 0.5758(3) 0.061(2) Uani 1 1 d .
C2 C 0.3873(4) 0.1572(6) 0.5881(2) 0.0533(18) Uani 1 1 d .
C3 C 0.3992(5) 0.1655(6) 0.6355(2) 0.068(2) Uani 1 1 d .
H3 H 0.4436 0.1274 0.6602 0.081 Uiso 1 1 calc R
C4 C 0.3446(5) 0.2309(7) 0.6463(3) 0.088(3) Uani 1 1 d .
H4 H 0.3530 0.2366 0.6785 0.105 Uiso 1 1 calc R
C5 C 0.2788(5) 0.2871(7) 0.6109(3) 0.072(2) Uani 1 1 d .
H5 H 0.2433 0.3321 0.6186 0.086 Uiso 1 1 calc R
C6 C 0.2657(4) 0.2754(6) 0.5622(2) 0.0527(18) Uani 1 1 d .
C7 C 0.3202(4) 0.2123(5) 0.5516(2) 0.0526(18) Uani 1 1 d .
H7 H 0.3122 0.2063 0.5195 0.063 Uiso 1 1 calc R
C8 C 0.1380(4) 0.3861(5) 0.5317(2) 0.0585(19) Uani 1 1 d .
H8A H 0.1671 0.4382 0.5568 0.070 Uiso 1 1 calc RD
H8B H 0.1026 0.3413 0.5419 0.070 Uiso 1 1 calc R
C9 C 0.2855(4) 0.0299(5) 0.4136(2) 0.0500(17) Uani 1 1 d .
C10 C 0.2248(4) 0.0438(6) 0.4373(2) 0.0526(18) Uani 1 1 d .
C11 C 0.2328(5) -0.0197(6) 0.4753(3) 0.0603(19) Uani 1 1 d .
H11 H 0.2776 -0.0695 0.4874 0.072 Uiso 1 1 calc R
C12 C 0.1731(5) -0.0085(6) 0.4953(3) 0.071(2) Uani 1 1 d .
H12 H 0.1764 -0.0530 0.5201 0.085 Uiso 1 1 calc R
C13 C 0.1092(5) 0.0679(6) 0.4785(3) 0.065(2) Uani 1 1 d .
H13 H 0.0685 0.0736 0.4916 0.078 Uiso 1 1 calc R
C14 C 0.1048(4) 0.1354(6) 0.4429(2) 0.0546(19) Uani 1 1 d .
C15 C 0.1621(4) 0.1200(5) 0.4220(2) 0.0503(17) Uani 1 1 d .
H15 H 0.1576 0.1633 0.3966 0.060 Uiso 1 1 calc R
C16 C 0.0078(5) 0.2624(6) 0.4529(3) 0.070(2) Uani 1 1 d .
H16A H 0.0396 0.2425 0.4870 0.084 Uiso 1 1 calc R
H16B H -0.0537 0.2407 0.4408 0.084 Uiso 1 1 calc R
C17 C -0.3213(7) 0.1304(10) 0.2274(4) 0.128(5) Uani 1 1 d .
C18 C -0.3178(6) 0.1712(13) 0.2746(4) 0.175(7) Uani 1 1 d .
C19 C -0.3753(7) 0.1226(11) 0.2947(4) 0.159(6) Uani 1 1 d .
H19 H -0.4171 0.0722 0.2771 0.191 Uiso 1 1 calc R
C20 C -0.3640(8) 0.1566(11) 0.3427(5) 0.154(5) Uani 1 1 d .
H20 H -0.3995 0.1285 0.3561 0.184 Uiso 1 1 calc R
C21 C -0.3006(7) 0.2307(12) 0.3682(5) 0.184(7) Uani 1 1 d .
H21 H -0.2910 0.2498 0.3996 0.220 Uiso 1 1 calc R
C22 C -0.2476(6) 0.2798(11) 0.3452(4) 0.147(5) Uani 1 1 d .
C23 C -0.2537(5) 0.2443(9) 0.3002(3) 0.118(4) Uani 1 1 d .
H23 H -0.2154 0.2695 0.2880 0.141 Uiso 1 1 calc R
C24 C -0.1102(4) 0.3620(7) 0.3635(3) 0.076(3) Uani 1 1 d .
H24A H -0.1278 0.3950 0.3319 0.092 Uiso 1 1 calc R
H24B H -0.0858 0.2938 0.3625 0.092 Uiso 1 1 calc R
C25 C -0.2634(6) 0.8664(7) 0.2071(3) 0.077(2) Uani 1 1 d .
C26 C -0.2756(5) 0.7697(7) 0.2316(3) 0.077(2) Uani 1 1 d .
C27 C -0.3550(6) 0.7154(8) 0.2106(4) 0.106(3) Uani 1 1 d .
H27 H -0.4003 0.7405 0.1818 0.127 Uiso 1 1 calc R
C28 C -0.3693(8) 0.6275(9) 0.2303(4) 0.141(5) Uani 1 1 d .
H28 H -0.4242 0.5942 0.2161 0.169 Uiso 1 1 calc R
C29 C -0.3012(8) 0.5878(8) 0.2719(4) 0.125(4) Uani 1 1 d .
H29 H -0.3082 0.5246 0.2848 0.150 Uiso 1 1 calc R
C30 C -0.2226(7) 0.6426(9) 0.2943(3) 0.091(3) Uani 1 1 d .
C31 C -0.2075(6) 0.7323(8) 0.2748(3) 0.087(3) Uani 1 1 d .
H31 H -0.1534 0.7672 0.2899 0.104 Uiso 1 1 calc R
C32 C -0.0861(5) 0.5774(8) 0.3419(3) 0.116(4) Uani 1 1 d .
H32A H -0.0566 0.6376 0.3364 0.139 Uiso 1 1 calc RD
H32B H -0.0947 0.5258 0.3170 0.139 Uiso 1 1 calc R
C33 C -0.0043(5) 1.0216(6) 0.3120(2) 0.0569(19) Uani 1 1 d .
C34 C -0.0409(4) 0.9763(6) 0.3448(2) 0.0502(17) Uani 1 1 d .
C35 C -0.1180(5) 1.0139(6) 0.3439(3) 0.071(2) Uani 1 1 d .
H35 H -0.1485 1.0683 0.3231 0.085 Uiso 1 1 calc R
C36 C -0.1503(6) 0.9691(7) 0.3747(3) 0.083(3) Uani 1 1 d .
H36 H -0.2012 0.9961 0.3755 0.100 Uiso 1 1 calc R
C37 C -0.1085(6) 0.8874(6) 0.4031(3) 0.072(2) Uani 1 1 d .
H37 H -0.1311 0.8580 0.4233 0.086 Uiso 1 1 calc R
C38 C -0.0340(5) 0.8475(6) 0.4028(3) 0.0551(18) Uani 1 1 d .
C39 C 0.0012(4) 0.8936(5) 0.3746(2) 0.0521(18) Uani 1 1 d .
H39 H 0.0541 0.8686 0.3756 0.062 Uiso 1 1 calc R
C40 C 0.0577(5) 0.6959(6) 0.4210(3) 0.078(2) Uani 1 1 d .
H40A H 0.1195 0.7132 0.4415 0.094 Uiso 1 1 calc R
H40B H 0.0464 0.7040 0.3871 0.094 Uiso 1 1 calc RD
C41 C 0.4982(6) 0.8064(7) 0.5646(4) 0.078(2) Uani 1 1 d .
C42 C 0.4502(5) 0.7132(6) 0.5699(3) 0.070(2) Uani 1 1 d .
C43 C 0.4917(6) 0.6491(8) 0.6086(4) 0.110(3) Uani 1 1 d .
H43 H 0.5488 0.6654 0.6320 0.132 Uiso 1 1 calc R
C44 C 0.4506(8) 0.5592(11) 0.6141(5) 0.166(6) Uani 1 1 d .
H44 H 0.4800 0.5156 0.6408 0.200 Uiso 1 1 calc R
C45 C 0.3690(9) 0.5358(9) 0.5808(5) 0.146(5) Uani 1 1 d .
H45 H 0.3411 0.4766 0.5850 0.176 Uiso 1 1 calc R
C46 C 0.3252(6) 0.5969(8) 0.5406(4) 0.089(3) Uani 1 1 d .
C47 C 0.3645(5) 0.6864(7) 0.5346(3) 0.080(2) Uani 1 1 d .
H47 H 0.3348 0.7286 0.5074 0.096 Uiso 1 1 calc R
C48 C 0.1696(5) 0.6026(6) 0.5117(3) 0.077(2) Uani 1 1 d .
H48A H 0.1587 0.6769 0.5063 0.092 Uiso 1 1 calc R
H48B H 0.1795 0.5859 0.5447 0.092 Uiso 1 1 calc RD
C49 C 0.0802(4) 0.4377(6) 0.4837(2) 0.0485(17) Uani 1 1 d .
C50 C 0.0136(4) 0.3777(6) 0.4471(3) 0.0534(19) Uani 1 1 d .
C51 C -0.0415(4) 0.4268(7) 0.4025(3) 0.063(2) Uani 1 1 d .
C52 C -0.0276(5) 0.5300(7) 0.3949(3) 0.062(2) Uani 1 1 d .
C53 C 0.0405(5) 0.5863(6) 0.4300(3) 0.0543(18) Uani 1 1 d .
C54 C 0.0928(4) 0.5399(6) 0.4745(2) 0.0525(18) Uani 1 1 d .
O1 O 0.4465(3) 0.0991(4) 0.53522(18) 0.0693(14) Uani 1 1 d .
O2 O 0.4898(3) 0.0215(5) 0.6069(2) 0.093(2) Uani 1 1 d .
O1W O -0.1106(5) 1.2249(6) 0.1975(3) 0.152(3) Uani 1 1 d U
O3 O 0.2013(3) 0.3270(4) 0.52373(16) 0.0703(15) Uani 1 1 d .
O4 O 0.3593(3) -0.0120(4) 0.43483(16) 0.0550(12) Uani 1 1 d .
O5 O 0.2596(3) 0.0676(4) 0.37077(15) 0.0526(12) Uani 1 1 d .
O6 O 0.0478(3) 0.2158(4) 0.42473(18) 0.0698(14) Uani 1 1 d .
O7 O -0.2546(4) 0.1435(5) 0.2210(2) 0.103(2) Uani 1 1 d .
O8 O -0.3892(5) 0.0839(8) 0.1999(3) 0.181(4) Uani 1 1 d .
O9 O -0.1846(3) 0.3510(6) 0.3731(2) 0.116(3) Uani 1 1 d .
O10 O -0.1926(4) 0.9169(4) 0.22673(19) 0.0795(16) Uani 1 1 d .
O11 O -0.3277(4) 0.8902(5) 0.1675(2) 0.0980(19) Uani 1 1 d .
O12 O -0.1580(5) 0.6031(6) 0.3402(2) 0.133(3) Uani 1 1 d .
O13 O 0.0691(3) 0.9912(4) 0.31633(17) 0.0706(15) Uani 1 1 d .
O14 O -0.0514(3) 1.0910(4) 0.28233(17) 0.0634(13) Uani 1 1 d .
O15 O 0.0024(4) 0.7632(4) 0.43149(19) 0.0762(15) Uani 1 1 d .
O16 O 0.5729(3) 0.8238(5) 0.5992(3) 0.115(3) Uani 1 1 d .
O18 O 0.2408(4) 0.5724(5) 0.5035(2) 0.112(2) Uani 1 1 d .
O17 O 0.4585(4) 0.8580(5) 0.5245(2) 0.0832(17) Uani 1 1 d D
H17 H 0.477(6) 0.893(6) 0.505(3) 0.125 Uiso 1 1 d 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'
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
O1 Mn1 O1 180.0 . 3_656
O1 Mn1 O17 86.7(2) . 3_666
O1 Mn1 O17 93.3(2) 3_656 3_666
O1 Mn1 O17 93.3(2) . 1_545
O1 Mn1 O17 86.7(2) 3_656 1_545
O17 Mn1 O17 180.00 3_666 1_545
O1 Mn1 O4 91.36(17) . 3_656
O1 Mn1 O4 88.64(17) 3_656 3_656
O17 Mn1 O4 83.22(19) 3_666 3_656
O17 Mn1 O4 96.78(19) 1_545 3_656
O1 Mn1 O4 88.64(17) . .
O1 Mn1 O4 91.36(17) 3_656 .
O17 Mn1 O4 96.78(19) 3_666 .
O17 Mn1 O4 83.22(19) 1_545 .
O4 Mn1 O4 180.000 3_656 .
O2 Mn2 O8 92.8(3) . 4_656
O2 Mn2 O16 91.1(2) . 1_545
O8 Mn2 O16 95.4(4) 4_656 1_545
O2 Mn2 O11 93.0(2) . 4_666
O8 Mn2 O11 92.1(3) 4_656 4_666
O16 Mn2 O11 171.3(3) 1_545 4_666
O2 Mn2 O5 149.51(19) . 3_656
O8 Mn2 O5 117.7(2) 4_656 3_656
O16 Mn2 O5 84.6(2) 1_545 3_656
O11 Mn2 O5 87.9(2) 4_666 3_656
O2 Mn2 O4 93.87(18) . 3_656
O8 Mn2 O4 173.3(2) 4_656 3_656
O16 Mn2 O4 83.7(2) 1_545 3_656
O11 Mn2 O4 88.3(2) 4_666 3_656
O5 Mn2 O4 55.67(14) 3_656 3_656
O7 Mn3 O13 170.4(2) 1_565 2
O7 Mn3 O10 92.1(2) 1_565 .
O13 Mn3 O10 90.9(2) 2 .
O7 Mn3 O14 94.7(2) 1_565 .
O13 Mn3 O14 94.28(17) 2 .
O10 Mn3 O14 93.5(2) . .
O7 Mn3 O1W 86.3(3) 1_565 .
O13 Mn3 O1W 91.6(2) 2 .
O10 Mn3 O1W 174.5(3) . .
O14 Mn3 O1W 81.4(3) . .
O7 Mn3 O5 83.51(18) 1_565 2_565
O13 Mn3 O5 87.07(16) 2 2_565
O10 Mn3 O5 96.32(19) . 2_565
O14 Mn3 O5 170.04(19) . 2_565
O1W Mn3 O5 88.7(2) . 2_565
O1 C1 O2 123.0(7) . .
O1 C1 C2 119.6(7) . .
O2 C1 C2 117.4(6) . .
C3 C2 C7 119.9(6) . .
C3 C2 C1 120.5(7) . .
C7 C2 C1 119.6(6) . .
C2 C3 C4 119.5(7) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 121.5(7) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 118.4(7) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
O3 C6 C7 116.5(5) . .
O3 C6 C5 123.4(6) . .
C7 C6 C5 120.1(6) . .
C6 C7 C2 120.6(6) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
O3 C8 C49 106.3(5) . .
O3 C8 H8A 110.5 . .
C49 C8 H8A 110.5 . .
O3 C8 H8B 110.5 . .
C49 C8 H8B 110.5 . .
H8A C8 H8B 108.7 . .
O4 C9 O5 120.8(6) . .
O4 C9 C10 122.4(6) . .
O5 C9 C10 116.8(6) . .
C15 C10 C11 119.4(6) . .
C15 C10 C9 120.6(6) . .
C11 C10 C9 120.0(6) . .
C10 C11 C12 119.1(7) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
C13 C12 C11 120.3(7) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C14 C13 C12 120.6(6) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
O6 C14 C13 126.4(6) . .
O6 C14 C15 115.5(6) . .
C13 C14 C15 118.1(7) . .
C10 C15 C14 122.4(6) . .
C10 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
O6 C16 C50 105.8(5) . .
O6 C16 H16A 110.6 . .
C50 C16 H16A 110.6 . .
O6 C16 H16B 110.6 . .
C50 C16 H16B 110.6 . .
H16A C16 H16B 108.7 . .
O8 C17 O7 126.4(9) . .
O8 C17 C18 116.9(9) . .
O7 C17 C18 116.6(9) . .
C23 C18 C19 122.4(9) . .
C23 C18 C17 118.0(10) . .
C19 C18 C17 119.1(11) . .
C20 C19 C18 117.8(10) . .
C20 C19 H19 121.1 . .
C18 C19 H19 121.1 . .
C21 C20 C19 119.9(11) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 119.7(10) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
O9 C22 C23 121.8(9) . .
O9 C22 C21 116.4(8) . .
C23 C22 C21 121.3(10) . .
C18 C23 C22 118.5(9) . .
C18 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
O9 C24 C51 109.4(5) . .
O9 C24 H24A 109.8 . .
C51 C24 H24A 109.8 . .
O9 C24 H24B 109.8 . .
C51 C24 H24B 109.8 . .
H24A C24 H24B 108.2 . .
O11 C25 O10 124.7(9) . .
O11 C25 C26 115.5(8) . .
O10 C25 C26 119.8(8) . .
C27 C26 C31 119.0(9) . .
C27 C26 C25 119.9(8) . .
C31 C26 C25 121.1(8) . .
C28 C27 C26 122.6(10) . .
C28 C27 H27 118.7 . .
C26 C27 H27 118.7 . .
C27 C28 C29 118.8(11) . .
C27 C28 H28 120.6 . .
C29 C28 H28 120.6 . .
C30 C29 C28 119.4(10) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
C29 C30 C31 122.2(9) . .
C29 C30 O12 116.7(10) . .
C31 C30 O12 121.1(10) . .
C30 C31 C26 117.9(9) . .
C30 C31 H31 121.1 . .
C26 C31 H31 121.1 . .
O12 C32 C52 107.4(8) . .
O12 C32 H32A 110.2 . .
C52 C32 H32A 110.2 . .
O12 C32 H32B 110.2 . .
C52 C32 H32B 110.2 . .
H32A C32 H32B 108.5 . .
O13 C33 O14 125.1(6) . .
O13 C33 C34 118.9(7) . .
O14 C33 C34 116.1(7) . .
C35 C34 C39 119.5(6) . .
C35 C34 C33 120.6(7) . .
C39 C34 C33 119.8(6) . .
C34 C35 C36 118.9(7) . .
C34 C35 H35 120.5 . .
C36 C35 H35 120.5 . .
C37 C36 C35 120.5(7) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C36 C37 C38 120.8(7) . .
C36 C37 H37 119.6 . .
C38 C37 H37 119.6 . .
O15 C38 C37 116.9(7) . .
O15 C38 C39 123.6(6) . .
C37 C38 C39 119.5(7) . .
C38 C39 C34 120.6(6) . .
C38 C39 H39 119.7 . .
C34 C39 H39 119.7 . .
O15 C40 C53 109.8(5) . .
O15 C40 H40A 109.7 . .
C53 C40 H40A 109.7 . .
O15 C40 H40B 109.7 . .
C53 C40 H40B 109.7 . .
H40A C40 H40B 108.2 . .
O16 C41 O17 128.0(8) . .
O16 C41 C42 116.1(8) . .
O17 C41 C42 115.8(8) . .
C43 C42 C47 118.6(8) . .
C43 C42 C41 119.1(8) . .
C47 C42 C41 122.1(8) . .
C42 C43 C44 121.1(10) . .
C42 C43 H43 119.4 . .
C44 C43 H43 119.4 . .
C45 C44 C43 119.6(11) . .
C45 C44 H44 120.2 . .
C43 C44 H44 120.2 . .
C44 C45 C46 121.4(11) . .
C44 C45 H45 119.3 . .
C46 C45 H45 119.3 . .
C45 C46 C47 120.0 . .
C45 C46 O18 123.2(10) . .
C47 C46 O18 116.8(10) . .
C46 C47 C42 119.3(9) . .
C46 C47 H47 120.4 . .
C42 C47 H47 120.4 . .
O18 C48 C54 103.5(6) . .
O18 C48 H48A 111.1 . .
C54 C48 H48A 111.1 . .
O18 C48 H48B 111.1 . .
C54 C48 H48B 111.1 . .
H48A C48 H48B 109.0 . .
C54 C49 C50 119.9(6) . .
C54 C49 C8 121.7(7) . .
C50 C49 C8 118.4(7) . .
C51 C50 C49 118.2(7) . .
C51 C50 C16 120.3(7) . .
C49 C50 C16 121.1(7) . .
C50 C51 C52 120.2(7) . .
C50 C51 C24 117.9(8) . .
C52 C51 C24 121.9(8) . .
C53 C52 C51 121.0(7) . .
C53 C52 C32 121.1(8) . .
C51 C52 C32 117.5(8) . .
C52 C53 C54 119.2(7) . .
C52 C53 C40 121.0(7) . .
C54 C53 C40 119.9(7) . .
C49 C54 C53 121.4(7) . .
C49 C54 C48 120.5(7) . .
C53 C54 C48 117.9(7) . .
C1 O1 Mn1 129.9(5) . .
C1 O2 Mn2 137.5(5) . .
C6 O3 C8 119.0(5) . .
C9 O4 Mn1 145.3(4) . .
C9 O4 Mn2 86.9(4) . 3_656
Mn1 O4 Mn2 103.95(15) . 3_656
C9 O5 Mn2 96.6(4) . 3_656
C9 O5 Mn3 147.0(4) . 2_545
Mn2 O5 Mn3 101.92(16) 3_656 2_545
C14 O6 C16 120.4(6) . .
C17 O7 Mn3 143.7(8) . 1_545
C17 O8 Mn2 111.7(6) . 4_455
C22 O9 C24 116.6(6) . .
C25 O10 Mn3 131.2(6) . .
C25 O11 Mn2 132.2(6) . 4_465
C32 O12 C30 116.2(8) . .
C33 O13 Mn3 128.2(5) . 2
C33 O14 Mn3 126.4(4) . .
C38 O15 C40 119.9(5) . .
C41 O16 Mn2 126.4(6) . 1_565
C48 O18 C46 115.9(6) . .
C41 O17 Mn1 129.8(6) . 1_565
C41 O17 H17 135(6) . .
Mn1 O17 H17 27(6) 1_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.101(5) .
Mn1 O1 2.101(5) 3_656
Mn1 O17 2.195(5) 3_666
Mn1 O17 2.195(5) 1_545
Mn1 O4 2.324(4) 3_656
Mn1 O4 2.324(4) .
Mn2 O2 2.044(5) .
Mn2 O8 2.081(6) 4_656
Mn2 O16 2.088(7) 1_545
Mn2 O11 2.108(6) 4_666
Mn2 O5 2.214(4) 3_656
Mn2 O4 2.445(4) 3_656
Mn3 O7 2.110(5) 1_565
Mn3 O13 2.131(4) 2
Mn3 O10 2.148(6) .
Mn3 O14 2.176(5) .
Mn3 O1W 2.256(8) .
Mn3 O5 2.279(4) 2_565
C1 O1 1.254(8) .
C1 O2 1.261(8) .
C1 C2 1.465(9) .
C2 C3 1.372(9) .
C2 C7 1.377(8) .
C3 C4 1.382(9) .
C3 H3 0.9300 .
C4 C5 1.361(9) .
C4 H4 0.9300 .
C5 C6 1.409(9) .
C5 H5 0.9300 .
C6 O3 1.365(7) .
C6 C7 1.360(8) .
C7 H7 0.9300 .
C8 O3 1.407(7) .
C8 C49 1.506(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O4 1.238(7) .
C9 O5 1.276(7) .
C9 C10 1.495(8) .
C10 C15 1.358(8) .
C10 C11 1.371(9) .
C11 C12 1.388(9) .
C11 H11 0.9300 .
C12 C13 1.373(9) .
C12 H12 0.9300 .
C13 C14 1.363(9) .
C13 H13 0.9300 .
C14 O6 1.348(8) .
C14 C15 1.379(8) .
C15 H15 0.9300 .
C16 O6 1.430(7) .
C16 C50 1.496(9) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 O8 1.230(11) .
C17 O7 1.227(10) .
C17 C18 1.508(12) .
C18 C23 1.379(13) .
C18 C19 1.486(16) .
C19 C20 1.457(13) .
C19 H19 0.9300 .
C20 C21 1.382(13) .
C20 H20 0.9300 .
C21 C22 1.492(15) .
C21 H21 0.9300 .
C22 O9 1.371(10) .
C22 C23 1.402(11) .
C23 H23 0.9300 .
C24 O9 1.406(7) .
C24 C51 1.492(9) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 O11 1.251(9) .
C25 O10 1.247(9) .
C25 C26 1.507(11) .
C26 C27 1.383(11) .
C26 C31 1.394(10) .
C27 C28 1.347(12) .
C27 H27 0.9300 .
C28 C29 1.375(13) .
C28 H28 0.9300 .
C29 C30 1.379(12) .
C29 H29 0.9300 .
C30 C31 1.369(12) .
C30 O12 1.434(10) .
C31 H31 0.9300 .
C32 O12 1.227(8) .
C32 C52 1.595(11) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 O13 1.240(8) .
C33 O14 1.265(8) .
C33 C34 1.502(9) .
C34 C35 1.368(9) .
C34 C39 1.371(9) .
C35 C36 1.395(9) .
C35 H35 0.9300 .
C36 C37 1.343(10) .
C36 H36 0.9300 .
C37 C38 1.354(9) .
C37 H37 0.9300 .
C38 O15 1.354(8) .
C38 C39 1.373(8) .
C39 H39 0.9300 .
C40 O15 1.402(8) .
C40 C53 1.484(9) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 O16 1.251(10) .
C41 O17 1.287(9) .
C41 C42 1.489(10) .
C42 C43 1.353(11) .
C42 C47 1.406(10) .
C43 C44 1.389(13) .
C43 H43 0.9300 .
C44 C45 1.330(14) .
C44 H44 0.9300 .
C45 C46 1.364(13) .
C45 H45 0.9300 .
C46 C47 1.374(11) .
C46 O18 1.404(9) .
C47 H47 0.9300 .
C48 O18 1.377(7) .
C48 C54 1.518(9) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C54 1.376(9) .
C49 C50 1.408(9) .
C50 C51 1.411(9) .
C51 C52 1.381(10) .
C52 C53 1.376(10) .
C53 C54 1.382(9) .
O4 Mn2 2.445(4) 3_656
O5 Mn2 2.214(4) 3_656
O5 Mn3 2.279(4) 2_545
O7 Mn3 2.110(5) 1_545
O8 Mn2 2.081(6) 4_455
O11 Mn2 2.108(6) 4_465
O13 Mn3 2.131(4) 2
O16 Mn2 2.088(7) 1_565
O17 Mn1 2.195(5) 1_565
O17 H17 0.904(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O17 H17 O1 0.904(10) 2.13(4) 2.949(6) 150(8) 3_666
O17 H17 O4 0.904(10) 2.49(8) 3.002(7) 116(7) 1_565
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
O1 C1 C2 C3 -164.5(7) . .
O2 C1 C2 C3 16.6(11) . .
O1 C1 C2 C7 16.1(10) . .
O2 C1 C2 C7 -162.8(7) . .
C7 C2 C3 C4 -1.2(11) . .
C1 C2 C3 C4 179.4(7) . .
C2 C3 C4 C5 0.3(13) . .
C3 C4 C5 C6 1.5(13) . .
C4 C5 C6 O3 179.4(7) . .
C4 C5 C6 C7 -2.5(12) . .
O3 C6 C7 C2 179.9(6) . .
C5 C6 C7 C2 1.6(11) . .
C3 C2 C7 C6 0.3(11) . .
C1 C2 C7 C6 179.6(6) . .
O4 C9 C10 C15 155.8(7) . .
O5 C9 C10 C15 -21.1(9) . .
O4 C9 C10 C11 -23.3(10) . .
O5 C9 C10 C11 159.7(6) . .
C15 C10 C11 C12 3.8(10) . .
C9 C10 C11 C12 -177.1(6) . .
C10 C11 C12 C13 -2.6(11) . .
C11 C12 C13 C14 -1.7(12) . .
C12 C13 C14 O6 -177.3(7) . .
C12 C13 C14 C15 4.5(11) . .
C11 C10 C15 C14 -0.9(10) . .
C9 C10 C15 C14 -180.0(6) . .
O6 C14 C15 C10 178.3(6) . .
C13 C14 C15 C10 -3.3(10) . .
O8 C17 C18 C23 -164.5(13) . .
O7 C17 C18 C23 18.2(19) . .
O8 C17 C18 C19 23(2) . .
O7 C17 C18 C19 -154.5(12) . .
C23 C18 C19 C20 2(2) . .
C17 C18 C19 C20 174.0(12) . .
C18 C19 C20 C21 -1(2) . .
C19 C20 C21 C22 3(2) . .
C20 C21 C22 O9 -178.6(12) . .
C20 C21 C22 C23 -7(2) . .
C19 C18 C23 C22 -5(2) . .
C17 C18 C23 C22 -177.6(12) . .
O9 C22 C23 C18 178.8(11) . .
C21 C22 C23 C18 7.8(19) . .
O11 C25 C26 C27 -1.5(12) . .
O10 C25 C26 C27 178.1(8) . .
O11 C25 C26 C31 177.2(8) . .
O10 C25 C26 C31 -3.2(12) . .
C31 C26 C27 C28 0.1(16) . .
C25 C26 C27 C28 178.8(10) . .
C26 C27 C28 C29 -2.6(19) . .
C27 C28 C29 C30 4.7(19) . .
C28 C29 C30 C31 -4.4(17) . .
C28 C29 C30 O12 173.4(10) . .
C29 C30 C31 C26 1.9(14) . .
O12 C30 C31 C26 -175.9(7) . .
C27 C26 C31 C30 0.3(13) . .
C25 C26 C31 C30 -178.4(8) . .
O13 C33 C34 C35 174.6(7) . .
O14 C33 C34 C35 -3.7(10) . .
O13 C33 C34 C39 -8.2(10) . .
O14 C33 C34 C39 173.5(6) . .
C39 C34 C35 C36 2.2(11) . .
C33 C34 C35 C36 179.4(7) . .
C34 C35 C36 C37 -3.0(13) . .
C35 C36 C37 C38 0.5(13) . .
C36 C37 C38 O15 -178.1(7) . .
C36 C37 C38 C39 2.6(12) . .
O15 C38 C39 C34 177.4(6) . .
C37 C38 C39 C34 -3.4(10) . .
C35 C34 C39 C38 0.9(10) . .
C33 C34 C39 C38 -176.3(6) . .
O16 C41 C42 C43 -5.6(12) . .
O17 C41 C42 C43 173.1(8) . .
O16 C41 C42 C47 177.9(8) . .
O17 C41 C42 C47 -3.4(12) . .
C47 C42 C43 C44 -1.0(16) . .
C41 C42 C43 C44 -177.6(10) . .
C42 C43 C44 C45 0(2) . .
C43 C44 C45 C46 2(2) . .
C44 C45 C46 C47 -1.8(19) . .
C44 C45 C46 O18 176.8(11) . .
C45 C46 C47 C42 0.5(14) . .
O18 C46 C47 C42 -178.2(7) . .
C43 C42 C47 C46 0.8(12) . .
C41 C42 C47 C46 177.4(7) . .
O3 C8 C49 C54 -99.5(7) . .
O3 C8 C49 C50 78.5(7) . .
C54 C49 C50 C51 -3.1(8) . .
C8 C49 C50 C51 178.8(5) . .
C54 C49 C50 C16 169.9(5) . .
C8 C49 C50 C16 -8.1(8) . .
O6 C16 C50 C51 72.7(7) . .
O6 C16 C50 C49 -100.2(7) . .
C49 C50 C51 C52 2.2(9) . .
C16 C50 C51 C52 -170.9(6) . .
C49 C50 C51 C24 178.3(5) . .
C16 C50 C51 C24 5.2(8) . .
O9 C24 C51 C50 80.6(8) . .
O9 C24 C51 C52 -103.3(8) . .
C50 C51 C52 C53 1.0(9) . .
C24 C51 C52 C53 -174.9(6) . .
C50 C51 C52 C32 174.2(6) . .
C24 C51 C52 C32 -1.8(9) . .
O12 C32 C52 C53 -104.2(9) . .
O12 C32 C52 C51 82.6(10) . .
C51 C52 C53 C54 -3.3(9) . .
C32 C52 C53 C54 -176.2(6) . .
C51 C52 C53 C40 177.4(6) . .
C32 C52 C53 C40 4.5(9) . .
O15 C40 C53 C52 84.3(8) . .
O15 C40 C53 C54 -95.0(7) . .
C50 C49 C54 C53 0.9(9) . .
C8 C49 C54 C53 178.9(5) . .
C50 C49 C54 C48 -174.3(5) . .
C8 C49 C54 C48 3.6(8) . .
C52 C53 C54 C49 2.3(9) . .
C40 C53 C54 C49 -178.4(6) . .
C52 C53 C54 C48 177.7(5) . .
C40 C53 C54 C48 -3.0(9) . .
O18 C48 C54 C49 81.3(7) . .
O18 C48 C54 C53 -94.1(7) . .
O2 C1 O1 Mn1 11.9(11) . .
C2 C1 O1 Mn1 -166.9(4) . .
O1 Mn1 O1 C1 91(100) 3_656 .
O17 Mn1 O1 C1 -142.0(6) 3_666 .
O17 Mn1 O1 C1 38.0(6) 1_545 .
O4 Mn1 O1 C1 -58.9(6) 3_656 .
O4 Mn1 O1 C1 121.1(6) . .
O1 C1 O2 Mn2 44.8(12) . .
C2 C1 O2 Mn2 -136.3(6) . .
O8 Mn2 O2 C1 155.2(9) 4_656 .
O16 Mn2 O2 C1 -109.4(8) 1_545 .
O11 Mn2 O2 C1 62.9(8) 4_666 .
O5 Mn2 O2 C1 -28.1(11) 3_656 .
O4 Mn2 O2 C1 -25.6(8) 3_656 .
C7 C6 O3 C8 174.4(6) . .
C5 C6 O3 C8 -7.4(10) . .
C49 C8 O3 C6 176.9(6) . .
O5 C9 O4 Mn1 112.8(7) . .
C10 C9 O4 Mn1 -64.0(10) . .
O5 C9 O4 Mn2 2.7(6) . 3_656
C10 C9 O4 Mn2 -174.2(6) . 3_656
O1 Mn1 O4 C9 21.8(7) . .
O1 Mn1 O4 C9 -158.2(7) 3_656 .
O17 Mn1 O4 C9 -64.7(7) 3_666 .
O17 Mn1 O4 C9 115.3(7) 1_545 .
O4 Mn1 O4 C9 -125(38) 3_656 .
O1 Mn1 O4 Mn2 126.81(19) . 3_656
O1 Mn1 O4 Mn2 -53.19(19) 3_656 3_656
O17 Mn1 O4 Mn2 40.3(2) 3_666 3_656
O17 Mn1 O4 Mn2 -139.7(2) 1_545 3_656
O4 Mn1 O4 Mn2 -20(38) 3_656 3_656
O4 C9 O5 Mn2 -2.9(7) . 3_656
C10 C9 O5 Mn2 174.1(5) . 3_656
O4 C9 O5 Mn3 121.2(7) . 2_545
C10 C9 O5 Mn3 -61.8(10) . 2_545
C13 C14 O6 C16 23.6(10) . .
C15 C14 O6 C16 -158.2(6) . .
C50 C16 O6 C14 135.9(6) . .
O8 C17 O7 Mn3 -56(2) . 1_545
C18 C17 O7 Mn3 120.7(12) . 1_545
O7 C17 O8 Mn2 -3.8(19) . 4_455
C18 C17 O8 Mn2 179.2(10) . 4_455
C23 C22 O9 C24 -19.6(16) . .
C21 C22 O9 C24 151.8(10) . .
C51 C24 O9 C22 -169.7(9) . .
O11 C25 O10 Mn3 7.7(13) . .
C26 C25 O10 Mn3 -171.8(5) . .
O7 Mn3 O10 C25 62.4(7) 1_565 .
O13 Mn3 O10 C25 -108.4(7) 2 .
O14 Mn3 O10 C25 157.3(7) . .
O1W Mn3 O10 C25 135(2) . .
O5 Mn3 O10 C25 -21.2(7) 2_565 .
O10 C25 O11 Mn2 -37.1(13) . 4_465
C26 C25 O11 Mn2 142.5(6) . 4_465
C52 C32 O12 C30 -176.7(8) . .
C29 C30 O12 C32 119.2(11) . .
C31 C30 O12 C32 -62.9(13) . .
O14 C33 O13 Mn3 16.8(10) . 2
C34 C33 O13 Mn3 -161.4(4) . 2
O13 C33 O14 Mn3 92.5(8) . .
C34 C33 O14 Mn3 -89.3(7) . .
O7 Mn3 O14 C33 124.2(6) 1_565 .
O13 Mn3 O14 C33 -59.3(6) 2 .
O10 Mn3 O14 C33 31.9(5) . .
O1W Mn3 O14 C33 -150.2(6) . .
O5 Mn3 O14 C33 -156.8(8) 2_565 .
C37 C38 O15 C40 157.3(7) . .
C39 C38 O15 C40 -23.5(10) . .
C53 C40 O15 C38 -141.4(7) . .
O17 C41 O16 Mn2 52.5(13) . 1_565
C42 C41 O16 Mn2 -129.0(7) . 1_565
C54 C48 O18 C46 -164.1(8) . .
C45 C46 O18 C48 84.4(12) . .
C47 C46 O18 C48 -96.9(9) . .
O16 C41 O17 Mn1 -2.4(14) . 1_565
C42 C41 O17 Mn1 179.1(5) . 1_565
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 0.250 0.147 0.750 32 6 ' '
2 0.868 0.500 0.626 1461 273 ' '
3 0.750 0.853 0.250 32 6 ' '
