#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/89/7028968.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_7028968
loop_
_publ_author_name
'Martínez-Lillo, José'
'Dolan, Neil'
'Brechin, Euan K.'
_publ_section_title
;
 A family of cationic oxime-based hexametallic manganese(iii)
 single-molecule magnets.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4408
_journal_page_last               4414
_journal_paper_doi               10.1039/c3dt52640b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C96 H118 Mn6 N18 O16, 2(Cl O4), 2(C9 H13 N), 2(C2 H6 O), 4(H2 O)'
_chemical_formula_sum            'C114 H140 Cl Mn6 N20 O20'
_chemical_formula_weight         2475.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 95.550(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.8577(5)
_cell_length_b                   14.8207(3)
_cell_length_c                   22.7739(6)
_cell_measurement_reflns_used    12058
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.77
_cell_volume                     7007.0(3)
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_molecular_graphics    'DIAMOND 3.2d (Crystal Impact, 2000)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0839
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60339
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  1.965
_exptl_absorpt_correction_T_min  1.038
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2582
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.07
_platon_squeeze_details
; 
 The final formulation of the compound is in agreement 
 with the residual electron density and volume.  
;
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         12824
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0706
_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)+(0.1360P)²+13.6764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2124
_reflns_number_gt                8964
_reflns_number_total             12824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52640b.txt
_cod_data_source_block           962811
_cod_original_sg_symbol_Hall     '- P 2yac'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7028968
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.50858(3) 0.10341(4) 0.52722(3) 0.02650(19) Uani 1 1 d .
Mn2 Mn 0.49109(3) 0.07275(4) 0.66705(3) 0.02819(19) Uani 1 1 d .
Mn3 Mn 0.37168(3) 0.03109(4) 0.56885(3) 0.02680(19) Uani 1 1 d .
Cl1 Cl 0.7500 0.29909(12) 0.2500 0.0505(5) Uani 1 2 d S
O1 O 0.45404(13) 0.08203(18) 0.58751(12) 0.0269(6) Uani 1 1 d .
O2 O 0.56424(14) 0.12163(18) 0.46697(13) 0.0290(7) Uani 1 1 d .
O3 O 0.57188(15) 0.1095(2) 0.64574(13) 0.0340(7) Uani 1 1 d .
O4 O 0.52758(14) 0.0569(2) 0.74587(13) 0.0345(7) Uani 1 1 d .
O5 O 0.36720(14) -0.01082(19) 0.64647(13) 0.0318(7) Uani 1 1 d .
O6 O 0.29271(14) -0.02772(19) 0.54731(13) 0.0316(7) Uani 1 1 d .
O7 O 0.44669(13) 0.04697(18) 0.46993(13) 0.0271(6) Uani 1 1 d .
O8 O 0.51275(14) -0.07635(19) 0.64650(13) 0.0323(7) Uani 1 1 d .
O9 O 0.7048(2) 0.2400(3) 0.27636(19) 0.0690(12) Uani 1 1 d .
O10 O 0.7836(3) 0.3500(4) 0.2946(2) 0.0923(16) Uani 1 1 d .
N1 N 0.57804(17) 0.1378(2) 0.58806(16) 0.0319(8) Uani 1 1 d .
N2 N 0.67995(18) 0.1680(3) 0.62844(18) 0.0408(10) Uani 1 1 d .
H2A H 0.6692 0.1514 0.6623 0.049 Uiso 1 1 calc R
H2B H 0.7186 0.1862 0.6249 0.049 Uiso 1 1 calc R
N3 N 0.40795(16) 0.0302(2) 0.69027(15) 0.0273(8) Uani 1 1 d .
N4 N 0.33185(18) -0.0179(3) 0.74992(17) 0.0362(9) Uani 1 1 d .
H4A H 0.3080 -0.0360 0.7193 0.043 Uiso 1 1 calc R
H4B H 0.3191 -0.0245 0.7845 0.043 Uiso 1 1 calc R
N5 N 0.38298(16) 0.0487(2) 0.48533(16) 0.0270(8) Uani 1 1 d .
N6 N 0.35457(19) 0.0591(3) 0.38507(17) 0.0363(9) Uani 1 1 d .
H6A H 0.3943 0.0648 0.3786 0.044 Uiso 1 1 calc R
H6B H 0.3250 0.0596 0.3560 0.044 Uiso 1 1 calc R
N7 N 0.46354(19) 0.2417(2) 0.50361(18) 0.0375(9) Uani 1 1 d .
N8 N 0.47361(18) 0.2266(2) 0.69294(17) 0.0356(9) Uani 1 1 d .
N9 N 0.30960(18) 0.1544(2) 0.58413(17) 0.0357(9) Uani 1 1 d .
N10 N 0.4984(2) -0.1768(3) 0.74183(19) 0.0485(11) Uani 1 1 d .
C1 C 0.6158(2) 0.1787(3) 0.4714(2) 0.0328(10) Uani 1 1 d .
C2 C 0.6535(2) 0.1967(3) 0.5236(2) 0.0347(11) Uani 1 1 d .
C3 C 0.7100(3) 0.2473(3) 0.5213(2) 0.0471(13) Uani 1 1 d .
H3A H 0.7358 0.2594 0.5560 0.056 Uiso 1 1 calc R
C4 C 0.7280(3) 0.2796(3) 0.4683(3) 0.0510(14) Uani 1 1 d .
H4C H 0.7669 0.3102 0.4674 0.061 Uiso 1 1 calc R
C5 C 0.6884(3) 0.2666(3) 0.4169(2) 0.0461(13) Uani 1 1 d .
H5A H 0.6992 0.2913 0.3816 0.055 Uiso 1 1 calc R
C6 C 0.6321(2) 0.2160(3) 0.4183(2) 0.0389(11) Uani 1 1 d .
H6C H 0.6052 0.2070 0.3837 0.047 Uiso 1 1 calc R
C7 C 0.6372(2) 0.1659(3) 0.5820(2) 0.0320(10) Uani 1 1 d .
C8 C 0.4962(2) 0.0694(3) 0.7938(2) 0.0355(10) Uani 1 1 d .
C9 C 0.4293(2) 0.0522(3) 0.7955(2) 0.0325(10) Uani 1 1 d .
C10 C 0.4023(2) 0.0659(3) 0.8485(2) 0.0375(11) Uani 1 1 d .
H10C H 0.3584 0.0557 0.8495 0.045 Uiso 1 1 calc R
C11 C 0.4373(3) 0.0937(4) 0.8988(2) 0.0483(13) Uani 1 1 d .
H11A H 0.4181 0.1013 0.9336 0.058 Uiso 1 1 calc R
C12 C 0.5022(3) 0.1102(5) 0.8966(2) 0.0585(15) Uani 1 1 d .
H12A H 0.5269 0.1302 0.9303 0.070 Uiso 1 1 calc R
C13 C 0.5306(2) 0.0974(4) 0.8455(2) 0.0531(14) Uani 1 1 d .
H13A H 0.5745 0.1079 0.8456 0.064 Uiso 1 1 calc R
C14 C 0.3887(2) 0.0204(3) 0.74386(19) 0.0271(9) Uani 1 1 d .
C15 C 0.2515(2) -0.0002(3) 0.5028(2) 0.0307(10) Uani 1 1 d .
C16 C 0.2703(2) 0.0391(3) 0.4503(2) 0.0346(10) Uani 1 1 d .
C17 C 0.2234(2) 0.0655(4) 0.4068(2) 0.0462(13) Uani 1 1 d .
H17A H 0.2356 0.0920 0.3725 0.055 Uiso 1 1 calc R
C18 C 0.1592(3) 0.0537(5) 0.4130(3) 0.0591(16) Uani 1 1 d .
H18A H 0.1283 0.0715 0.3830 0.071 Uiso 1 1 calc R
C19 C 0.1405(2) 0.0151(4) 0.4639(2) 0.0514(14) Uani 1 1 d .
H19A H 0.0970 0.0066 0.4680 0.062 Uiso 1 1 calc R
C20 C 0.1856(2) -0.0103(4) 0.5080(2) 0.0420(12) Uani 1 1 d .
H20A H 0.1723 -0.0350 0.5424 0.050 Uiso 1 1 calc R
C21 C 0.3388(2) 0.0496(3) 0.44012(19) 0.0286(9) Uani 1 1 d .
C22 C 0.4574(3) 0.3049(3) 0.5448(3) 0.0514(14) Uani 1 1 d .
H22A H 0.4740 0.2922 0.5832 0.062 Uiso 1 1 calc R
C23 C 0.4286(3) 0.3858(4) 0.5341(3) 0.0646(18) Uani 1 1 d .
H23A H 0.4250 0.4259 0.5651 0.078 Uiso 1 1 calc R
C24 C 0.4052(3) 0.4086(4) 0.4788(3) 0.0632(19) Uani 1 1 d .
C25 C 0.4106(3) 0.3434(4) 0.4352(3) 0.0605(16) Uani 1 1 d .
H25A H 0.3947 0.3559 0.3965 0.073 Uiso 1 1 calc R
C26 C 0.4391(3) 0.2612(3) 0.4484(2) 0.0477(13) Uani 1 1 d .
H26A H 0.4414 0.2186 0.4186 0.057 Uiso 1 1 calc R
C27 C 0.3748(3) 0.5014(4) 0.4664(3) 0.079(2) Uani 1 1 d D
C28 C 0.3029(3) 0.4962(4) 0.4741(4) 0.093(3) Uani 1 1 d D
H28A H 0.2827 0.4530 0.4468 0.139 Uiso 1 1 calc R
H28B H 0.2836 0.5544 0.4666 0.139 Uiso 1 1 calc R
H28C H 0.2972 0.4779 0.5137 0.139 Uiso 1 1 calc R
C29 C 0.4056(4) 0.5727(4) 0.5115(4) 0.097(3) Uani 1 1 d D
H29A H 0.4509 0.5779 0.5074 0.145 Uiso 1 1 calc R
H29B H 0.3996 0.5538 0.5510 0.145 Uiso 1 1 calc R
H29C H 0.3853 0.6302 0.5039 0.145 Uiso 1 1 calc R
C30 C 0.3896(7) 0.5391(7) 0.4108(5) 0.173(6) Uani 1 1 d D
H30A H 0.3728 0.5005 0.3791 0.259 Uiso 1 1 calc R
H30B H 0.4355 0.5441 0.4105 0.259 Uiso 1 1 calc R
H30C H 0.3705 0.5978 0.4057 0.259 Uiso 1 1 calc R
C31 C 0.4164(2) 0.2684(3) 0.6901(3) 0.0499(14) Uani 1 1 d .
H31A H 0.3794 0.2335 0.6834 0.060 Uiso 1 1 calc R
C32 C 0.4092(3) 0.3599(4) 0.6965(3) 0.0540(14) Uani 1 1 d .
H32A H 0.3679 0.3844 0.6931 0.065 Uiso 1 1 calc R
C33 C 0.4601(3) 0.4152(3) 0.7076(2) 0.0485(14) Uani 1 1 d .
C34 C 0.5204(3) 0.3722(3) 0.7129(3) 0.0552(15) Uani 1 1 d .
H34A H 0.5578 0.4058 0.7212 0.066 Uiso 1 1 calc R
C35 C 0.5241(3) 0.2795(3) 0.7058(2) 0.0473(13) Uani 1 1 d .
H35A H 0.5647 0.2529 0.7103 0.057 Uiso 1 1 calc R
C36 C 0.4550(3) 0.5172(4) 0.7165(3) 0.0658(18) Uani 1 1 d D
C37 C 0.4704(6) 0.5384(5) 0.7803(4) 0.130(4) Uani 1 1 d D
H37A H 0.5138 0.5205 0.7925 0.195 Uiso 1 1 calc R
H37B H 0.4413 0.5063 0.8030 0.195 Uiso 1 1 calc R
H37C H 0.4658 0.6021 0.7863 0.195 Uiso 1 1 calc R
C38 C 0.4933(6) 0.5666(5) 0.6759(5) 0.148(5) Uani 1 1 d D
H38A H 0.4725 0.5628 0.6365 0.221 Uiso 1 1 calc R
H38B H 0.5355 0.5406 0.6772 0.221 Uiso 1 1 calc R
H38C H 0.4968 0.6288 0.6877 0.221 Uiso 1 1 calc R
C39 C 0.3851(4) 0.5490(5) 0.7023(6) 0.134(4) Uani 1 1 d D
H39A H 0.3828 0.6131 0.7078 0.201 Uiso 1 1 calc R
H39B H 0.3580 0.5193 0.7281 0.201 Uiso 1 1 calc R
H39C H 0.3707 0.5344 0.6621 0.201 Uiso 1 1 calc R
C40 C 0.2740(2) 0.1526(4) 0.6304(2) 0.0432(12) Uani 1 1 d .
H40A H 0.2786 0.1039 0.6562 0.052 Uiso 1 1 calc R
C41 C 0.2311(2) 0.2193(4) 0.6413(3) 0.0495(14) Uani 1 1 d .
H41A H 0.2086 0.2157 0.6746 0.059 Uiso 1 1 calc R
C42 C 0.2210(3) 0.2917(4) 0.6035(3) 0.0627(17) Uani 1 1 d .
C43 C 0.2571(3) 0.2921(4) 0.5559(3) 0.0691(19) Uani 1 1 d .
H43A H 0.2524 0.3391 0.5287 0.083 Uiso 1 1 calc R
C44 C 0.3003(2) 0.2236(3) 0.5481(2) 0.0445(12) Uani 1 1 d .
H44A H 0.3241 0.2265 0.5156 0.053 Uiso 1 1 calc R
C45 C 0.1734(4) 0.3671(4) 0.6150(4) 0.091(3) Uani 1 1 d D
C46 C 0.1130(4) 0.3300(6) 0.6360(6) 0.132(4) Uani 1 1 d D
H46A H 0.1231 0.2987 0.6726 0.199 Uiso 1 1 calc R
H46B H 0.0932 0.2889 0.6071 0.199 Uiso 1 1 calc R
H46C H 0.0838 0.3785 0.6417 0.199 Uiso 1 1 calc R
C47 C 0.2073(5) 0.4300(8) 0.6563(9) 0.260(12) Uani 1 1 d D
H47A H 0.2202 0.3995 0.6927 0.390 Uiso 1 1 calc R
H47B H 0.1793 0.4794 0.6636 0.390 Uiso 1 1 calc R
H47C H 0.2448 0.4527 0.6398 0.390 Uiso 1 1 calc R
C48 C 0.1497(6) 0.4147(9) 0.5568(6) 0.180(6) Uani 1 1 d D
H48A H 0.1199 0.4616 0.5645 0.271 Uiso 1 1 calc R
H48B H 0.1287 0.3717 0.5299 0.271 Uiso 1 1 calc R
H48C H 0.1858 0.4405 0.5397 0.271 Uiso 1 1 calc R
C49 C 0.5446(3) -0.1889(5) 0.7835(3) 0.0698(18) Uani 1 1 d .
H49A H 0.5865 -0.1791 0.7743 0.084 Uiso 1 1 calc R
C50 C 0.5361(3) -0.2156(5) 0.8406(3) 0.0657(17) Uani 1 1 d .
H50A H 0.5716 -0.2249 0.8678 0.079 Uiso 1 1 calc R
C51 C 0.4746(3) -0.2281(3) 0.8567(2) 0.0429(12) Uani 1 1 d .
C52 C 0.4253(3) -0.2145(3) 0.8128(2) 0.0440(12) Uani 1 1 d .
H52A H 0.3826 -0.2213 0.8208 0.053 Uiso 1 1 calc R
C53 C 0.4395(3) -0.1908(3) 0.7571(2) 0.0457(12) Uani 1 1 d .
H53A H 0.4053 -0.1840 0.7280 0.055 Uiso 1 1 calc R
C54 C 0.4591(3) -0.2538(4) 0.9186(2) 0.0545(14) Uani 1 1 d .
C55 C 0.5188(4) -0.2584(6) 0.9622(3) 0.085(2) Uani 1 1 d .
H55A H 0.5477 -0.3032 0.9494 0.128 Uiso 1 1 calc R
H55B H 0.5067 -0.2742 1.0004 0.128 Uiso 1 1 calc R
H55C H 0.5399 -0.2007 0.9642 0.128 Uiso 1 1 calc R
C56 C 0.4218(5) -0.3406(5) 0.9165(3) 0.091(3) Uani 1 1 d .
H56A H 0.4474 -0.3880 0.9020 0.137 Uiso 1 1 calc R
H56B H 0.3828 -0.3337 0.8909 0.137 Uiso 1 1 calc R
H56C H 0.4114 -0.3557 0.9555 0.137 Uiso 1 1 calc R
C57 C 0.4152(4) -0.1795(5) 0.9422(3) 0.079(2) Uani 1 1 d .
H57A H 0.3768 -0.1731 0.9156 0.118 Uiso 1 1 calc R
H57B H 0.4380 -0.1232 0.9451 0.118 Uiso 1 1 calc R
H57C H 0.4037 -0.1966 0.9805 0.118 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'
Cl Cl 0.1484 0.1585 '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 O2 178.44(12) . .
O1 Mn1 O7 90.47(12) . .
O2 Mn1 O7 89.36(12) . .
O1 Mn1 N1 89.18(13) . .
O2 Mn1 N1 90.69(13) . .
O7 Mn1 N1 169.24(13) . .
O1 Mn1 N7 93.34(12) . .
O2 Mn1 N7 88.21(12) . .
O7 Mn1 N7 89.81(13) . .
N1 Mn1 N7 100.94(15) . .
O1 Mn1 O7 94.81(10) . 3_656
O2 Mn1 O7 83.64(10) . 3_656
O7 Mn1 O7 81.37(12) . 3_656
N1 Mn1 O7 87.94(12) . 3_656
N7 Mn1 O7 168.03(12) . 3_656
O3 Mn2 O4 89.58(13) . .
O3 Mn2 O1 91.42(13) . .
O4 Mn2 O1 177.01(13) . .
O3 Mn2 N3 177.99(14) . .
O4 Mn2 N3 89.39(14) . .
O1 Mn2 N3 89.52(13) . .
O3 Mn2 O8 91.56(12) . .
O4 Mn2 O8 90.27(12) . .
O1 Mn2 O8 86.89(11) . .
N3 Mn2 O8 86.71(12) . .
O3 Mn2 N8 87.08(13) . .
O4 Mn2 N8 86.66(14) . .
O1 Mn2 N8 96.20(13) . .
N3 Mn2 N8 94.58(13) . .
O8 Mn2 N8 176.65(13) . .
O5 Mn3 O6 88.31(13) . .
O5 Mn3 O1 92.71(13) . .
O6 Mn3 O1 175.30(12) . .
O5 Mn3 N5 167.82(13) . .
O6 Mn3 N5 89.60(14) . .
O1 Mn3 N5 88.44(13) . .
O5 Mn3 N9 92.32(13) . .
O6 Mn3 N9 85.17(13) . .
O1 Mn3 N9 99.37(13) . .
N5 Mn3 N9 99.46(14) . .
O10 Cl1 O10 114.7(5) . 2_655
O10 Cl1 O9 108.9(3) . .
O10 Cl1 O9 108.9(3) 2_655 .
O10 Cl1 O9 108.9(3) . 2_655
O10 Cl1 O9 108.9(3) 2_655 2_655
O9 Cl1 O9 106.2(4) . 2_655
Mn3 O1 Mn1 120.11(15) . .
Mn3 O1 Mn2 117.52(13) . .
Mn1 O1 Mn2 119.02(15) . .
C1 O2 Mn1 124.5(3) . .
N1 O3 Mn2 119.8(3) . .
C8 O4 Mn2 124.8(3) . .
N3 O5 Mn3 116.6(2) . .
C15 O6 Mn3 122.7(3) . .
N5 O7 Mn1 114.1(2) . .
N5 O7 Mn1 112.5(2) . 3_656
Mn1 O7 Mn1 98.63(12) . 3_656
C7 N1 O3 111.4(4) . .
C7 N1 Mn1 129.6(3) . .
O3 N1 Mn1 117.1(2) . .
C7 N2 H2A 120.0 . .
C7 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
C14 N3 O5 113.2(3) . .
C14 N3 Mn2 129.4(3) . .
O5 N3 Mn2 116.3(2) . .
C14 N4 H4A 120.0 . .
C14 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
C21 N5 O7 114.4(3) . .
C21 N5 Mn3 128.5(3) . .
O7 N5 Mn3 116.4(3) . .
C21 N6 H6A 120.0 . .
C21 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C22 N7 C26 116.9(4) . .
C22 N7 Mn1 121.7(4) . .
C26 N7 Mn1 121.4(3) . .
C35 N8 C31 115.0(4) . .
C35 N8 Mn2 118.8(3) . .
C31 N8 Mn2 125.8(3) . .
C44 N9 C40 116.3(4) . .
C44 N9 Mn3 125.4(3) . .
C40 N9 Mn3 117.8(3) . .
C49 N10 C53 115.4(5) . .
O2 C1 C2 124.2(4) . .
O2 C1 C6 115.8(4) . .
C2 C1 C6 119.9(4) . .
C1 C2 C3 118.8(4) . .
C1 C2 C7 123.4(4) . .
C3 C2 C7 117.8(5) . .
C4 C3 C2 121.2(5) . .
C4 C3 H3A 119.4 . .
C2 C3 H3A 119.4 . .
C5 C4 C3 120.1(5) . .
C5 C4 H4C 120.0 . .
C3 C4 H4C 120.0 . .
C4 C5 C6 119.4(4) . .
C4 C5 H5A 120.3 . .
C6 C5 H5A 120.3 . .
C5 C6 C1 120.4(5) . .
C5 C6 H6C 119.8 . .
C1 C6 H6C 119.8 . .
N2 C7 N1 119.3(4) . .
N2 C7 C2 121.3(4) . .
N1 C7 C2 119.4(4) . .
O4 C8 C13 118.8(4) . .
O4 C8 C9 123.8(4) . .
C13 C8 C9 117.3(4) . .
C10 C9 C8 118.5(4) . .
C10 C9 C14 119.6(4) . .
C8 C9 C14 121.9(4) . .
C11 C10 C9 122.9(4) . .
C11 C10 H10C 118.5 . .
C9 C10 H10C 118.5 . .
C10 C11 C12 118.1(5) . .
C10 C11 H11A 120.9 . .
C12 C11 H11A 120.9 . .
C13 C12 C11 120.8(5) . .
C13 C12 H12A 119.6 . .
C11 C12 H12A 119.6 . .
C12 C13 C8 122.3(5) . .
C12 C13 H13A 118.8 . .
C8 C13 H13A 118.8 . .
N3 C14 N4 119.5(4) . .
N3 C14 C9 120.1(4) . .
N4 C14 C9 120.4(4) . .
O6 C15 C20 118.1(4) . .
O6 C15 C16 123.9(4) . .
C20 C15 C16 118.0(4) . .
C17 C16 C15 119.1(4) . .
C17 C16 C21 119.1(4) . .
C15 C16 C21 121.7(4) . .
C18 C17 C16 121.4(5) . .
C18 C17 H17A 119.3 . .
C16 C17 H17A 119.3 . .
C17 C18 C19 119.8(5) . .
C17 C18 H18A 120.1 . .
C19 C18 H18A 120.1 . .
C20 C19 C18 120.2(5) . .
C20 C19 H19A 119.9 . .
C18 C19 H19A 119.9 . .
C19 C20 C15 121.4(5) . .
C19 C20 H20A 119.3 . .
C15 C20 H20A 119.3 . .
N5 C21 N6 121.4(4) . .
N5 C21 C16 119.4(4) . .
N6 C21 C16 119.2(4) . .
N7 C22 C23 124.5(6) . .
N7 C22 H22A 117.8 . .
C23 C22 H22A 117.8 . .
C24 C23 C22 120.2(6) . .
C24 C23 H23A 119.9 . .
C22 C23 H23A 119.9 . .
C23 C24 C25 116.3(5) . .
C23 C24 C27 120.2(6) . .
C25 C24 C27 123.5(6) . .
C26 C25 C24 121.4(6) . .
C26 C25 H25A 119.3 . .
C24 C25 H25A 119.3 . .
N7 C26 C25 120.7(5) . .
N7 C26 H26A 119.6 . .
C25 C26 H26A 119.6 . .
C30 C27 C28 114.6(9) . .
C30 C27 C24 112.9(6) . .
C28 C27 C24 109.1(5) . .
C30 C27 C29 101.8(8) . .
C28 C27 C29 107.6(6) . .
C24 C27 C29 110.4(6) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N8 C31 C32 123.9(5) . .
N8 C31 H31A 118.1 . .
C32 C31 H31A 118.1 . .
C33 C32 C31 121.9(5) . .
C33 C32 H32A 119.0 . .
C31 C32 H32A 119.0 . .
C32 C33 C34 115.0(5) . .
C32 C33 C36 124.3(5) . .
C34 C33 C36 120.7(5) . .
C35 C34 C33 120.0(5) . .
C35 C34 H34A 120.0 . .
C33 C34 H34A 120.0 . .
N8 C35 C34 124.1(5) . .
N8 C35 H35A 118.0 . .
C34 C35 H35A 118.0 . .
C38 C36 C37 115.3(8) . .
C38 C36 C33 111.1(5) . .
C37 C36 C33 109.0(5) . .
C38 C36 C39 106.1(8) . .
C37 C36 C39 104.5(7) . .
C33 C36 C39 110.6(6) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N9 C40 C41 123.1(5) . .
N9 C40 H40A 118.5 . .
C41 C40 H40A 118.5 . .
C40 C41 C42 120.7(5) . .
C40 C41 H41A 119.6 . .
C42 C41 H41A 119.6 . .
C41 C42 C43 115.6(5) . .
C41 C42 C45 121.5(6) . .
C43 C42 C45 122.9(6) . .
C42 C43 C44 120.7(6) . .
C42 C43 H43A 119.6 . .
C44 C43 H43A 119.6 . .
N9 C44 C43 123.5(5) . .
N9 C44 H44A 118.2 . .
C43 C44 H44A 118.2 . .
C47 C45 C46 113.6(9) . .
C47 C45 C42 107.1(7) . .
C46 C45 C42 111.5(6) . .
C47 C45 C48 110.9(11) . .
C46 C45 C48 103.5(9) . .
C42 C45 C48 110.2(7) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N10 C49 C50 124.9(6) . .
N10 C49 H49A 117.5 . .
C50 C49 H49A 117.5 . .
C51 C50 C49 119.6(6) . .
C51 C50 H50A 120.2 . .
C49 C50 H50A 120.2 . .
C52 C51 C50 115.8(5) . .
C52 C51 C54 119.7(5) . .
C50 C51 C54 124.4(5) . .
C53 C52 C51 119.6(5) . .
C53 C52 H52A 120.2 . .
C51 C52 H52A 120.2 . .
N10 C53 C52 124.7(5) . .
N10 C53 H53A 117.7 . .
C52 C53 H53A 117.7 . .
C56 C54 C55 111.8(6) . .
C56 C54 C51 109.9(5) . .
C55 C54 C51 112.4(5) . .
C56 C54 C57 107.2(6) . .
C55 C54 C57 106.1(5) . .
C51 C54 C57 109.1(5) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.893(3) .
Mn1 O2 1.900(3) .
Mn1 O7 1.934(3) .
Mn1 N1 1.972(4) .
Mn1 N7 2.296(4) .
Mn1 O7 2.415(3) 3_656
Mn2 O3 1.879(3) .
Mn2 O4 1.895(3) .
Mn2 O1 1.904(3) .
Mn2 N3 1.965(3) .
Mn2 O8 2.312(3) .
Mn2 N8 2.392(4) .
Mn3 O5 1.884(3) .
Mn3 O6 1.886(3) .
Mn3 O1 1.887(3) .
Mn3 N5 1.957(3) .
Mn3 N9 2.285(4) .
Cl1 O10 1.398(5) .
Cl1 O10 1.398(5) 2_655
Cl1 O9 1.459(4) .
Cl1 O9 1.459(4) 2_655
O2 C1 1.363(5) .
O3 N1 1.397(5) .
O4 C8 1.338(5) .
O5 N3 1.387(5) .
O6 C15 1.328(5) .
O7 N5 1.407(4) .
O7 Mn1 2.415(3) 3_656
N1 C7 1.323(5) .
N2 C7 1.317(6) .
N2 H2A 0.8600 .
N2 H2B 0.8600 .
N3 C14 1.329(5) .
N4 C14 1.334(5) .
N4 H4A 0.8600 .
N4 H4B 0.8600 .
N5 C21 1.313(6) .
N6 C21 1.334(5) .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N7 C22 1.340(6) .
N7 C26 1.343(7) .
N8 C35 1.323(6) .
N8 C31 1.341(6) .
N9 C44 1.316(6) .
N9 C40 1.348(6) .
N10 C49 1.297(8) .
N10 C53 1.326(7) .
C1 C2 1.386(7) .
C1 C6 1.402(6) .
C2 C3 1.401(6) .
C2 C7 1.477(6) .
C3 C4 1.383(7) .
C3 H3A 0.9300 .
C4 C5 1.380(8) .
C4 H4C 0.9300 .
C5 C6 1.398(7) .
C5 H5A 0.9300 .
C6 H6C 0.9300 .
C8 C13 1.383(7) .
C8 C9 1.423(6) .
C9 C10 1.394(6) .
C9 C14 1.460(6) .
C10 C11 1.362(7) .
C10 H10C 0.9300 .
C11 C12 1.380(8) .
C11 H11A 0.9300 .
C12 C13 1.370(8) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 C20 1.399(6) .
C15 C16 1.419(6) .
C16 C17 1.380(7) .
C16 C21 1.478(6) .
C17 C18 1.371(7) .
C17 H17A 0.9300 .
C18 C19 1.381(8) .
C18 H18A 0.9300 .
C19 C20 1.362(8) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C22 C23 1.352(8) .
C22 H22A 0.9300 .
C23 C24 1.351(10) .
C23 H23A 0.9300 .
C24 C25 1.397(9) .
C24 C27 1.529(8) .
C25 C26 1.376(7) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
C27 C30 1.445(10) .
C27 C28 1.529(9) .
C27 C29 1.570(10) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.374(7) .
C31 H31A 0.9300 .
C32 C33 1.346(8) .
C32 H32A 0.9300 .
C33 C34 1.405(8) .
C33 C36 1.529(7) .
C34 C35 1.386(7) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 C38 1.472(9) .
C36 C37 1.490(10) .
C36 C39 1.537(10) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 C41 1.372(7) .
C40 H40A 0.9300 .
C41 C42 1.379(9) .
C41 H41A 0.9300 .
C42 C43 1.380(8) .
C42 C45 1.534(7) .
C43 C44 1.380(7) .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
C45 C47 1.459(11) .
C45 C46 1.495(10) .
C45 C48 1.540(13) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C50 1.386(9) .
C49 H49A 0.9300 .
C50 C51 1.380(8) .
C50 H50A 0.9300 .
C51 C52 1.378(7) .
C51 C54 1.525(7) .
C52 C53 1.377(7) .
C52 H52A 0.9300 .
C53 H53A 0.9300 .
C54 C56 1.502(9) .
C54 C55 1.518(9) .
C54 C57 1.561(8) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
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 0.162 -0.258 0.338 1530 194 ' '
2 0.731 0.118 0.136 10 9 ' '
3 0.769 0.118 0.364 10 9 ' '
4 0.231 0.881 0.636 10 9 ' '
5 0.269 0.881 0.864 10 9 ' '
