#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:57:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179221 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/45/4314575.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_4314575
loop_
_publ_author_name
'Constantinos C. Stoumpos'
'Olivier Roubeau'
'Guillem Aromí'
'Anastasios J. Tasiopoulos'
'Vassilios Nastopoulos'
'Albert Escuer'
'Spyros P. Perlepes'
_publ_section_title
;
 "Depolymerization" Approach in Mn Cluster Chemistry: Controlled Cleavage
 of a 1D Coordination Polymer Consisting of Mn8 Units in Its Constituent,
 Discrete Mn8 Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              359
_journal_page_last               361
_journal_paper_doi               10.1021/ic901974d
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C87 H85 Mn8 N12 O28, C H4 O, Cl O4, 2(H2 O)'
_chemical_formula_sum            'C88 H93 Cl Mn8 N12 O35'
_chemical_formula_weight         2353.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 113.813(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9527(17)
_cell_length_b                   39.602(6)
_cell_length_c                   13.043(2)
_cell_measurement_reflns_used    5626
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.62
_cell_measurement_theta_min      2.24
_cell_volume                     5175.8(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Platinum 200 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALS beamline 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33616
_diffrn_reflns_theta_full        24.06
_diffrn_reflns_theta_max         24.15
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 Bruker AXS Madison WI US'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5675(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1304
_refine_ls_number_reflns         12736
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0694
_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)+(0.1231P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                10169
_reflns_number_total             12736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901974d_si_002_1.cif
_cod_data_source_block           cs425b_2
_cod_database_code               4314575
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Mn1 Mn 0.8529(2) 0.73983(5) 1.05865(16) 0.0540(5) Uani 1 1 d . . .
Mn2 Mn 0.98814(16) 0.66892(4) 1.11874(13) 0.0407(4) Uani 1 1 d . . .
Mn3 Mn 0.81138(15) 0.61753(4) 1.26483(12) 0.0358(4) Uani 1 1 d . . .
Mn4 Mn 1.01994(15) 0.55440(4) 1.35448(12) 0.0342(4) Uani 1 1 d . . .
Mn5 Mn 0.86904(15) 0.56489(4) 1.48802(12) 0.0346(4) Uani 1 1 d . . .
Mn6 Mn 1.08387(16) 0.50285(4) 1.57990(12) 0.0365(4) Uani 1 1 d . . .
Mn7 Mn 0.91014(16) 0.45227(4) 1.73129(13) 0.0385(4) Uani 1 1 d . . .
Mn8 Mn 1.0662(2) 0.38477(5) 1.81333(17) 0.0598(6) Uani 1 1 d . . .
Cl1 Cl 1.3556(4) 0.83686(11) 1.8436(3) 0.0871(11) Uani 1 1 d U . .
N1 N 0.7539(9) 0.7347(2) 0.8778(8) 0.049(2) Uani 1 1 d . . .
C2 C 0.6513(15) 0.7556(3) 0.8175(11) 0.072(4) Uani 1 1 d . . .
H2A H 0.6136 0.7694 0.8569 0.086 Uiso 1 1 calc R . .
C3 C 0.599(2) 0.7579(4) 0.7024(13) 0.096(6) Uani 1 1 d . . .
H3A H 0.5282 0.7729 0.6631 0.116 Uiso 1 1 calc R . .
C4 C 0.6567(17) 0.7365(4) 0.6432(14) 0.091(5) Uani 1 1 d U . .
H4A H 0.6192 0.7362 0.5636 0.109 Uiso 1 1 calc R . .
C5 C 0.7635(17) 0.7169(5) 0.7012(11) 0.094(6) Uani 1 1 d . . .
H5A H 0.8078 0.7043 0.6645 0.113 Uiso 1 1 calc R . .
C6 C 0.8060(12) 0.7161(3) 0.8179(10) 0.055(3) Uani 1 1 d . . .
C7 C 0.9310(13) 0.6924(3) 0.8934(10) 0.054(3) Uani 1 1 d . . .
O8 O 0.9739(8) 0.7012(2) 1.0014(7) 0.046(2) Uani 1 1 d . . .
O9 O 1.0246(9) 0.6941(2) 0.8450(7) 0.062(2) Uani 1 1 d . . .
C10 C 1.0822(14) 0.7268(4) 0.8561(11) 0.072(4) Uani 1 1 d . . .
H10G H 1.1472 0.7270 0.8221 0.107 Uiso 1 1 calc R . .
H10H H 1.1271 0.7326 0.9358 0.107 Uiso 1 1 calc R . .
H10I H 1.0119 0.7434 0.8182 0.107 Uiso 1 1 calc R . .
C11 C 0.8800(12) 0.6550(3) 0.8721(10) 0.049(3) Uani 1 1 d U . .
C12 C 0.8547(13) 0.6375(3) 0.7738(9) 0.051(3) Uani 1 1 d . . .
H12A H 0.8657 0.6481 0.7128 0.062 Uiso 1 1 calc R . .
C13 C 0.8139(12) 0.6047(3) 0.7657(9) 0.049(3) Uani 1 1 d . . .
H13A H 0.7951 0.5922 0.6989 0.059 Uiso 1 1 calc R . .
C14 C 0.8005(11) 0.5902(3) 0.8549(10) 0.049(3) Uani 1 1 d . . .
H14A H 0.7697 0.5676 0.8510 0.059 Uiso 1 1 calc R . .
C15 C 0.8324(13) 0.6088(3) 0.9501(11) 0.055(3) Uani 1 1 d . . .
H15A H 0.8272 0.5982 1.0136 0.067 Uiso 1 1 calc R . .
N16 N 0.8697(10) 0.6402(2) 0.9586(7) 0.046(2) Uani 1 1 d . . .
O17 O 1.0268(10) 0.7521(2) 1.2004(8) 0.075(3) Uani 1 1 d . . .
O18 O 1.1372(8) 0.7036(2) 1.2297(6) 0.051(2) Uani 1 1 d . . .
C19 C 1.1304(14) 0.7338(4) 1.2535(12) 0.069(3) Uani 1 1 d U . .
C20 C 1.250(2) 0.7486(5) 1.3565(19) 0.140(7) Uani 1 1 d U . .
H20A H 1.2147 0.7563 1.4114 0.168 Uiso 1 1 calc R . .
H20B H 1.3124 0.7298 1.3919 0.168 Uiso 1 1 calc R . .
C21 C 1.328(2) 0.7761(7) 1.340(2) 0.188(10) Uani 1 1 d U . .
H21A H 1.2680 0.7922 1.2863 0.283 Uiso 1 1 calc R . .
H21B H 1.3913 0.7671 1.3115 0.283 Uiso 1 1 calc R . .
H21C H 1.3767 0.7875 1.4119 0.283 Uiso 1 1 calc R . .
O22 O 0.8253(11) 0.7919(2) 1.0341(8) 0.084(3) Uani 1 1 d . . .
C23 C 1.0988(16) 0.3143(4) 1.9317(13) 0.074(4) Uani 1 1 d U . .
H23 H 1.0256 0.3161 1.9528 0.089 Uiso 1 1 calc R . .
O24 O 1.1141(13) 0.3355(3) 1.8688(10) 0.107(4) Uani 1 1 d U . .
N25 N 0.6663(9) 0.7386(3) 1.1009(7) 0.046(2) Uani 1 1 d . . .
C26 C 0.5645(13) 0.7598(3) 1.0678(10) 0.054(3) Uani 1 1 d U . .
H26A H 0.5745 0.7800 1.0327 0.065 Uiso 1 1 calc R . .
C27 C 0.4538(16) 0.7560(3) 1.0779(10) 0.066(4) Uani 1 1 d . . .
H27A H 0.3903 0.7739 1.0558 0.079 Uiso 1 1 calc R . .
C28 C 0.4245(13) 0.7263(4) 1.1206(10) 0.059(4) Uani 1 1 d . . .
H28A H 0.3420 0.7225 1.1266 0.071 Uiso 1 1 calc R . .
C29 C 0.5304(13) 0.7022(3) 1.1544(11) 0.056(3) Uani 1 1 d . . .
H29A H 0.5185 0.6811 1.1836 0.067 Uiso 1 1 calc R . .
C30 C 0.6487(13) 0.7088(3) 1.1458(10) 0.051(3) Uani 1 1 d . . .
C31 C 0.7564(11) 0.6829(3) 1.1835(9) 0.045(3) Uani 1 1 d . . .
O32 O 0.8442(8) 0.69103(18) 1.1293(6) 0.0451(19) Uani 1 1 d . . .
O33 O 0.7164(7) 0.6509(2) 1.1612(6) 0.0392(18) Uani 1 1 d . . .
C34 C 0.8445(10) 0.6882(3) 1.3133(9) 0.040(3) Uani 1 1 d . . .
C35 C 0.8749(12) 0.7189(3) 1.3612(10) 0.051(3) Uani 1 1 d . . .
H35A H 0.8433 0.7387 1.3176 0.061 Uiso 1 1 calc R . .
C36 C 0.9542(14) 0.7211(4) 1.4773(11) 0.070(4) Uani 1 1 d . . .
H36A H 0.9805 0.7422 1.5145 0.084 Uiso 1 1 calc R . .
C37 C 0.9935(11) 0.6889(3) 1.5364(9) 0.042(3) Uani 1 1 d U . .
H37A H 1.0476 0.6884 1.6146 0.050 Uiso 1 1 calc R . .
C38 C 0.9517(11) 0.6602(3) 1.4784(8) 0.042(3) Uani 1 1 d . . .
H38A H 0.9755 0.6395 1.5184 0.050 Uiso 1 1 calc R . .
N39 N 0.8784(8) 0.6587(2) 1.3676(8) 0.038(2) Uani 1 1 d . . .
N40 N 1.1470(8) 0.6420(2) 1.1201(7) 0.037(2) Uani 1 1 d . . .
C41 C 1.2174(12) 0.6480(3) 1.0623(8) 0.048(3) Uani 1 1 d . . .
H41A H 1.1938 0.6669 1.0131 0.057 Uiso 1 1 calc R . .
C42 C 1.3288(12) 0.6277(4) 1.0686(11) 0.065(4) Uani 1 1 d . . .
H42A H 1.3760 0.6314 1.0224 0.079 Uiso 1 1 calc R . .
C43 C 1.3626(10) 0.6014(3) 1.1509(9) 0.041(3) Uani 1 1 d . . .
H43A H 1.4394 0.5880 1.1638 0.049 Uiso 1 1 calc R . .
C44 C 1.2913(10) 0.5950(3) 1.2090(9) 0.041(3) Uani 1 1 d . . .
H44A H 1.3117 0.5764 1.2591 0.049 Uiso 1 1 calc R . .
C45 C 1.1847(10) 0.6165(3) 1.1949(8) 0.032(2) Uani 1 1 d . . .
C46 C 1.0954(11) 0.6111(3) 1.2593(9) 0.039(3) Uani 1 1 d U . .
O47 O 0.9928(7) 0.63516(18) 1.2233(5) 0.0371(17) Uani 1 1 d . . .
O48 O 1.0463(7) 0.57956(18) 1.2424(6) 0.0421(19) Uani 1 1 d . . .
C49 C 1.1822(10) 0.6180(3) 1.3843(8) 0.039(3) Uani 1 1 d . . .
C50 C 1.2322(10) 0.6478(3) 1.4300(9) 0.044(3) Uani 1 1 d . . .
H50A H 1.2111 0.6674 1.3843 0.052 Uiso 1 1 calc R . .
C51 C 1.3138(11) 0.6505(3) 1.5420(9) 0.042(3) Uani 1 1 d . . .
H51A H 1.3446 0.6720 1.5743 0.050 Uiso 1 1 calc R . .
C52 C 1.3516(11) 0.6212(3) 1.6089(9) 0.050(3) Uani 1 1 d . . .
H52A H 1.4140 0.6218 1.6848 0.060 Uiso 1 1 calc R . .
C53 C 1.2909(13) 0.5908(3) 1.5558(10) 0.051(3) Uani 1 1 d . . .
H53A H 1.3111 0.5708 1.5994 0.062 Uiso 1 1 calc R . .
O54 O 0.7376(7) 0.58224(19) 1.1514(5) 0.0367(17) Uani 1 1 d . . .
N54 N 1.2078(9) 0.5887(2) 1.4494(7) 0.041(2) Uani 1 1 d . . .
O55 O 0.8465(7) 0.53413(16) 1.2174(6) 0.0366(17) Uani 1 1 d . . .
C56 C 0.7586(10) 0.5511(3) 1.1444(9) 0.039(2) Uani 1 1 d U . .
C57 C 0.6661(11) 0.5337(3) 1.0390(9) 0.046(3) Uani 1 1 d U . .
H57A H 0.6768 0.5438 0.9737 0.056 Uiso 1 1 calc R . .
H57B H 0.5725 0.5372 1.0293 0.056 Uiso 1 1 calc R . .
C58 C 0.698(2) 0.4925(4) 1.0444(15) 0.112(6) Uani 1 1 d U . .
H58A H 0.7850 0.4889 1.0408 0.169 Uiso 1 1 calc R . .
H58B H 0.6285 0.4812 0.9809 0.169 Uiso 1 1 calc R . .
H58C H 0.7004 0.4832 1.1146 0.169 Uiso 1 1 calc R . .
O59 O 0.6441(7) 0.6144(2) 1.3208(6) 0.053(2) Uani 1 1 d . . .
O60 O 0.7520(7) 0.60065(18) 1.5012(6) 0.0395(18) Uani 1 1 d . . .
C61 C 0.6587(11) 0.6145(3) 1.4228(8) 0.040(2) Uani 1 1 d U . .
C62 C 0.5599(13) 0.6353(3) 1.4528(10) 0.055(3) Uani 1 1 d U . .
H62A H 0.4727 0.6235 1.4233 0.066 Uiso 1 1 calc R . .
H62B H 0.5921 0.6361 1.5354 0.066 Uiso 1 1 calc R . .
C63 C 0.541(2) 0.6679(5) 1.4127(19) 0.135(7) Uani 1 1 d U . .
H63A H 0.6245 0.6805 1.4465 0.203 Uiso 1 1 calc R . .
H63B H 0.4724 0.6789 1.4321 0.203 Uiso 1 1 calc R . .
H63C H 0.5110 0.6676 1.3311 0.203 Uiso 1 1 calc R . .
O64 O 0.9113(7) 0.58802(17) 1.3787(5) 0.0352(17) Uani 1 1 d . . .
O65 O 0.9821(6) 0.53094(18) 1.4659(5) 0.0339(17) Uani 1 1 d . . .
O66 O 1.0394(8) 0.5860(2) 1.6280(6) 0.0433(19) Uani 1 1 d . . .
O67 O 1.1612(7) 0.53852(19) 1.6902(6) 0.0411(18) Uani 1 1 d . . .
C68 C 1.1327(11) 0.5704(3) 1.6964(8) 0.037(2) Uani 1 1 d U . .
C69 C 1.2295(12) 0.5882(3) 1.7992(10) 0.057(3) Uani 1 1 d U . .
H69A H 1.1832 0.5934 1.8486 0.069 Uiso 1 1 calc R . .
H69B H 1.2548 0.6099 1.7758 0.069 Uiso 1 1 calc R . .
C70 C 1.3593(17) 0.5683(6) 1.8685(15) 0.131(7) Uani 1 1 d U . .
H70A H 1.3393 0.5505 1.9117 0.197 Uiso 1 1 calc R . .
H70B H 1.4258 0.5838 1.9199 0.197 Uiso 1 1 calc R . .
H70C H 1.3947 0.5581 1.8177 0.197 Uiso 1 1 calc R . .
O71 O 1.1321(7) 0.51844(18) 1.3363(5) 0.0370(17) Uani 1 1 d . . .
O72 O 1.2458(6) 0.5057(2) 1.5166(5) 0.0380(18) Uani 1 1 d . . .
C73 C 1.2311(10) 0.5041(3) 1.4212(10) 0.046(3) Uani 1 1 d U . .
C74 C 1.3188(12) 0.4849(3) 1.3841(11) 0.058(3) Uani 1 1 d U . .
H74A H 1.3943 0.4996 1.3893 0.070 Uiso 1 1 calc R . .
H74B H 1.2691 0.4790 1.3042 0.070 Uiso 1 1 calc R . .
C75 C 1.3778(14) 0.4509(4) 1.4535(11) 0.064(3) Uani 1 1 d U . .
H75A H 1.4424 0.4567 1.5290 0.096 Uiso 1 1 calc R . .
H75B H 1.4221 0.4376 1.4152 0.096 Uiso 1 1 calc R . .
H75C H 1.3049 0.4377 1.4588 0.096 Uiso 1 1 calc R . .
N76 N 0.6883(8) 0.5292(2) 1.3939(7) 0.037(2) Uani 1 1 d . . .
C77 C 0.6074(11) 0.5255(3) 1.2862(9) 0.042(3) Uani 1 1 d U . .
H77A H 0.5858 0.5447 1.2385 0.051 Uiso 1 1 calc R . .
C78 C 0.5558(13) 0.4954(4) 1.2436(9) 0.059(4) Uani 1 1 d . . .
H78A H 0.4955 0.4944 1.1670 0.071 Uiso 1 1 calc R . .
C79 C 0.5842(13) 0.4666(4) 1.3026(11) 0.070(4) Uani 1 1 d . . .
H79A H 0.5498 0.4456 1.2676 0.084 Uiso 1 1 calc R . .
C80 C 0.6672(12) 0.4683(3) 1.4191(10) 0.053(3) Uani 1 1 d U . .
H80A H 0.6901 0.4491 1.4665 0.064 Uiso 1 1 calc R . .
C81 C 0.7132(12) 0.5019(3) 1.4586(10) 0.051(3) Uani 1 1 d U . .
C82 C 0.7971(10) 0.5086(3) 1.5837(8) 0.035(3) Uani 1 1 d U . .
O83 O 0.8441(7) 0.54096(18) 1.6019(5) 0.0334(17) Uani 1 1 d U . .
O84 O 0.9040(7) 0.48461(19) 1.6236(5) 0.0376(17) Uani 1 1 d . . .
C85 C 0.7118(10) 0.5024(3) 1.6508(8) 0.047(3) Uani 1 1 d . . .
C86 C 0.6036(12) 0.5235(3) 1.6363(9) 0.051(3) Uani 1 1 d . . .
H86A H 0.5798 0.5416 1.5840 0.061 Uiso 1 1 calc R . .
C87 C 0.5312(12) 0.5170(3) 1.7022(9) 0.046(3) Uani 1 1 d . . .
H87A H 0.4587 0.5312 1.6962 0.055 Uiso 1 1 calc R . .
C88 C 0.5629(11) 0.4918(3) 1.7707(9) 0.040(3) Uani 1 1 d U . .
H88A H 0.5101 0.4867 1.8113 0.048 Uiso 1 1 calc R . .
C89 C 0.6727(12) 0.4724(3) 1.7853(11) 0.052(3) Uani 1 1 d . . .
H89A H 0.7010 0.4554 1.8415 0.062 Uiso 1 1 calc R . .
N90 N 0.7412(9) 0.4774(2) 1.7198(8) 0.047(3) Uani 1 1 d . . .
N91 N 1.0226(8) 0.4603(2) 1.4842(6) 0.041(2) Uani 1 1 d . . .
C92 C 0.9461(11) 0.4594(4) 1.3724(9) 0.052(3) Uani 1 1 d . . .
H92A H 0.9198 0.4796 1.3299 0.063 Uiso 1 1 calc R . .
C93 C 0.9065(12) 0.4273(3) 1.3207(10) 0.050(3) Uani 1 1 d . . .
H93A H 0.8556 0.4260 1.2422 0.061 Uiso 1 1 calc R . .
C94 C 0.9407(11) 0.3988(3) 1.3826(9) 0.047(3) Uani 1 1 d U . .
H94A H 0.9066 0.3778 1.3479 0.056 Uiso 1 1 calc R . .
C95 C 1.0199(12) 0.3995(3) 1.4894(11) 0.057(3) Uani 1 1 d . . .
H95A H 1.0501 0.3791 1.5302 0.068 Uiso 1 1 calc R . .
C96 C 1.0599(12) 0.4313(3) 1.5430(9) 0.048(3) Uani 1 1 d . . .
C97 C 1.1385(11) 0.4370(3) 1.6689(9) 0.044(3) Uani 1 1 d U . .
O98 O 1.1863(8) 0.4707(2) 1.6842(6) 0.0429(19) Uani 1 1 d . . .
O99 O 1.0585(7) 0.42986(18) 1.7282(6) 0.0432(19) Uani 1 1 d . . .
C100 C 1.2575(13) 0.4131(3) 1.7137(9) 0.048(3) Uani 1 1 d . . .
C101 C 1.3759(13) 0.4186(3) 1.6963(10) 0.055(3) Uani 1 1 d . . .
H10A H 1.3836 0.4382 1.6574 0.066 Uiso 1 1 calc R . .
C102 C 1.4740(14) 0.3971(4) 1.7329(12) 0.068(4) Uani 1 1 d . . .
H10B H 1.5533 0.4013 1.7219 0.081 Uiso 1 1 calc R . .
C103 C 1.4627(14) 0.3671(4) 1.7897(12) 0.074(4) Uani 1 1 d . . .
H10C H 1.5324 0.3508 1.8157 0.089 Uiso 1 1 calc R . .
C104 C 1.3466(14) 0.3629(4) 1.8048(10) 0.072(4) Uani 1 1 d . . .
H10D H 1.3362 0.3432 1.8423 0.086 Uiso 1 1 calc R . .
N105 N 1.2447(12) 0.3862(3) 1.7676(8) 0.061(3) Uani 1 1 d . . .
O106 O 0.7749(9) 0.4142(2) 1.6205(7) 0.062(2) Uani 1 1 d . . .
O107 O 0.8986(12) 0.3672(2) 1.6726(9) 0.075(3) Uani 1 1 d . . .
C108 C 0.8024(17) 0.3821(5) 1.6144(13) 0.072(4) Uani 1 1 d U . .
C109 C 0.702(2) 0.3645(5) 1.5138(16) 0.117(6) Uani 1 1 d U . .
H10E H 0.7304 0.3679 1.4516 0.140 Uiso 1 1 calc R . .
H10F H 0.7098 0.3400 1.5309 0.140 Uiso 1 1 calc R . .
C110 C 0.580(2) 0.3716(7) 1.4763(18) 0.162(10) Uani 1 1 d U . .
H11A H 0.5330 0.3543 1.5005 0.243 Uiso 1 1 calc R . .
H11B H 0.5434 0.3722 1.3942 0.243 Uiso 1 1 calc R . .
H11C H 0.5682 0.3937 1.5048 0.243 Uiso 1 1 calc R . .
N111 N 1.0144(9) 0.4844(2) 1.8842(7) 0.040(2) Uani 1 1 d . . .
C112 C 1.0488(12) 0.5173(3) 1.8885(9) 0.045(3) Uani 1 1 d . . .
H11D H 1.0568 0.5270 1.8249 0.055 Uiso 1 1 calc R . .
C113 C 1.0719(12) 0.5368(3) 1.9776(9) 0.046(3) Uani 1 1 d . . .
H11E H 1.0929 0.5600 1.9761 0.055 Uiso 1 1 calc R . .
C114 C 1.0649(12) 0.5227(4) 2.0735(10) 0.054(3) Uani 1 1 d . . .
H11F H 1.0840 0.5360 2.1387 0.064 Uiso 1 1 calc R . .
C115 C 1.0303(11) 0.4896(4) 2.0722(10) 0.052(3) Uani 1 1 d . . .
H11G H 1.0210 0.4800 2.1354 0.063 Uiso 1 1 calc R . .
C116 C 1.0083(12) 0.4695(3) 1.9764(8) 0.049(3) Uani 1 1 d . . .
C117 C 0.9782(13) 0.4327(3) 1.9673(10) 0.050(3) Uani 1 1 d U . .
O118 O 0.9300(9) 0.4217(2) 1.8553(6) 0.051(2) Uani 1 1 d . . .
O119 O 0.8692(8) 0.4305(2) 2.0033(7) 0.052(2) Uani 1 1 d . . .
C120 C 0.8058(15) 0.3979(3) 1.9915(11) 0.065(4) Uani 1 1 d . . .
H12F H 0.7355 0.3991 2.0198 0.098 Uiso 1 1 calc R . .
H12G H 0.8723 0.3810 2.0344 0.098 Uiso 1 1 calc R . .
H12H H 0.7665 0.3914 1.9122 0.098 Uiso 1 1 calc R . .
C121 C 1.0888(14) 0.4135(3) 2.0400(11) 0.061(4) Uani 1 1 d . . .
C122 C 1.1283(14) 0.4098(3) 2.1557(10) 0.060(4) Uani 1 1 d . . .
H12B H 1.0709 0.4182 2.1883 0.072 Uiso 1 1 calc R . .
C123 C 1.2506(16) 0.3938(4) 2.2276(14) 0.083(4) Uani 1 1 d U . .
H12C H 1.2824 0.3940 2.3070 0.100 Uiso 1 1 calc R . .
C124 C 1.3153(15) 0.3789(4) 2.1734(13) 0.083(5) Uani 1 1 d . . .
H12D H 1.3892 0.3649 2.2152 0.099 Uiso 1 1 calc R . .
C125 C 1.2833(13) 0.3823(3) 2.0643(11) 0.060(3) Uani 1 1 d U . .
H12E H 1.3404 0.3731 2.0326 0.071 Uiso 1 1 calc R . .
N126 N 1.1708(11) 0.3986(3) 1.9975(8) 0.067(3) Uani 1 1 d . . .
O150 O 1.398(2) 0.8332(4) 1.9582(11) 0.176(6) Uani 1 1 d U . .
O151 O 1.3619(13) 0.8731(4) 1.8215(12) 0.127(4) Uani 1 1 d U . .
O152 O 1.4477(16) 0.8185(4) 1.8241(19) 0.174(6) Uani 1 1 d U . .
O153 O 1.2177(13) 0.8268(5) 1.7882(15) 0.170(6) Uani 1 1 d U . .
O200 O 1.4641(8) 0.1413(3) 1.0599(7) 0.070(3) Uani 1 1 d . . .
C200 C 1.4556(14) 0.1684(3) 1.1213(10) 0.061(3) Uani 1 1 d . . .
O300 O 0.9721(13) 0.3013(3) 1.6226(11) 0.111(4) Uani 1 1 d U . .
O400 O 0.3503(12) 0.4793(3) 0.9161(10) 0.096(3) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0040
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cl Cl 0.1408 0.1896
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Mn Mn 0.2237 0.8587
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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
_geom_angle_publ_flag
O22 Mn1 O17 86.1(4) . . ?
O22 Mn1 O32 156.9(4) . . ?
O17 Mn1 O32 90.6(3) . . ?
O22 Mn1 N1 87.0(4) . . ?
O17 Mn1 N1 148.5(4) . . ?
O32 Mn1 N1 107.0(3) . . ?
O22 Mn1 N25 88.3(4) . . ?
O17 Mn1 N25 111.5(4) . . ?
O32 Mn1 N25 71.7(3) . . ?
N1 Mn1 N25 98.9(3) . . ?
O22 Mn1 O8 131.6(4) . . ?
O17 Mn1 O8 90.2(3) . . ?
O32 Mn1 O8 71.2(3) . . ?
N1 Mn1 O8 72.0(3) . . ?
N25 Mn1 O8 136.8(3) . . ?
O22 Mn1 Mn2 161.8(3) . . ?
O17 Mn1 Mn2 79.5(3) . . ?
O32 Mn1 Mn2 35.6(2) . . ?
N1 Mn1 Mn2 99.6(2) . . ?
N25 Mn1 Mn2 107.2(3) . . ?
O8 Mn1 Mn2 38.6(2) . . ?
O32 Mn2 O47 93.2(3) . . ?
O32 Mn2 O8 87.0(3) . . ?
O47 Mn2 O8 175.3(3) . . ?
O32 Mn2 N40 174.5(3) . . ?
O47 Mn2 N40 81.4(3) . . ?
O8 Mn2 N40 98.4(3) . . ?
O32 Mn2 O18 94.8(3) . . ?
O47 Mn2 O18 99.9(3) . . ?
O8 Mn2 O18 84.8(3) . . ?
N40 Mn2 O18 85.1(3) . . ?
O32 Mn2 N16 96.8(3) . . ?
O47 Mn2 N16 98.5(3) . . ?
O8 Mn2 N16 76.8(3) . . ?
N40 Mn2 N16 85.1(3) . . ?
O18 Mn2 N16 157.6(3) . . ?
O32 Mn2 Mn1 42.6(2) . . ?
O47 Mn2 Mn1 133.4(2) . . ?
O8 Mn2 Mn1 48.3(2) . . ?
N40 Mn2 Mn1 142.2(3) . . ?
O18 Mn2 Mn1 75.6(2) . . ?
N16 Mn2 Mn1 100.5(2) . . ?
O64 Mn3 O33 174.0(3) . . ?
O64 Mn3 O54 94.9(3) . . ?
O33 Mn3 O54 91.1(3) . . ?
O64 Mn3 N39 92.2(3) . . ?
O33 Mn3 N39 81.9(4) . . ?
O54 Mn3 N39 172.8(3) . . ?
O64 Mn3 O59 90.0(3) . . ?
O33 Mn3 O59 89.1(3) . . ?
O54 Mn3 O59 93.7(3) . . ?
N39 Mn3 O59 87.4(3) . . ?
O64 Mn3 O47 95.2(3) . . ?
O33 Mn3 O47 84.3(3) . . ?
O54 Mn3 O47 99.6(3) . . ?
N39 Mn3 O47 78.6(3) . . ?
O59 Mn3 O47 165.2(3) . . ?
O48 Mn4 O64 93.5(3) . . ?
O48 Mn4 O65 175.8(3) . . ?
O64 Mn4 O65 82.6(3) . . ?
O48 Mn4 O71 89.4(3) . . ?
O64 Mn4 O71 177.0(3) . . ?
O65 Mn4 O71 94.5(3) . . ?
O48 Mn4 O55 85.1(3) . . ?
O64 Mn4 O55 89.9(3) . . ?
O65 Mn4 O55 93.5(3) . . ?
O71 Mn4 O55 90.8(3) . . ?
O48 Mn4 N54 74.2(3) . . ?
O64 Mn4 N54 89.0(3) . . ?
O65 Mn4 N54 107.0(3) . . ?
O71 Mn4 N54 91.4(3) . . ?
O55 Mn4 N54 159.1(3) . . ?
O48 Mn4 Mn5 134.4(2) . . ?
O64 Mn4 Mn5 40.9(2) . . ?
O65 Mn4 Mn5 41.7(2) . . ?
O71 Mn4 Mn5 136.2(2) . . ?
O55 Mn4 Mn5 91.51(19) . . ?
N54 Mn4 Mn5 101.1(2) . . ?
O83 Mn5 O64 174.7(3) . . ?
O83 Mn5 O65 94.2(3) . . ?
O64 Mn5 O65 81.9(3) . . ?
O83 Mn5 O60 89.2(3) . . ?
O64 Mn5 O60 94.8(3) . . ?
O65 Mn5 O60 176.4(3) . . ?
O83 Mn5 O66 83.1(3) . . ?
O64 Mn5 O66 93.3(3) . . ?
O65 Mn5 O66 90.5(3) . . ?
O60 Mn5 O66 91.0(3) . . ?
O83 Mn5 N76 75.3(3) . . ?
O64 Mn5 N76 108.0(3) . . ?
O65 Mn5 N76 87.6(3) . . ?
O60 Mn5 N76 92.2(3) . . ?
O66 Mn5 N76 158.2(3) . . ?
O83 Mn5 Mn4 135.3(2) . . ?
O64 Mn5 Mn4 40.7(2) . . ?
O65 Mn5 Mn4 41.2(2) . . ?
O60 Mn5 Mn4 135.4(2) . . ?
O66 Mn5 Mn4 93.2(2) . . ?
N76 Mn5 Mn4 99.6(2) . . ?
O65 Mn6 O98 173.8(3) . . ?
O65 Mn6 O67 95.7(3) . . ?
O98 Mn6 O67 90.1(3) . . ?
O65 Mn6 N91 93.6(3) . . ?
O98 Mn6 N91 80.6(3) . . ?
O67 Mn6 N91 170.6(3) . . ?
O65 Mn6 O72 89.0(3) . . ?
O98 Mn6 O72 88.3(3) . . ?
O67 Mn6 O72 93.5(3) . . ?
N91 Mn6 O72 86.0(3) . . ?
O65 Mn6 O84 95.0(3) . . ?
O98 Mn6 O84 86.0(3) . . ?
O67 Mn6 O84 101.5(3) . . ?
N91 Mn6 O84 78.2(3) . . ?
O72 Mn6 O84 164.0(3) . . ?
O99 Mn7 O84 94.4(3) . . ?
O99 Mn7 O118 85.2(3) . . ?
O84 Mn7 O118 173.9(3) . . ?
O99 Mn7 N90 175.0(3) . . ?
O84 Mn7 N90 81.7(3) . . ?
O118 Mn7 N90 99.0(4) . . ?
O99 Mn7 O106 91.2(3) . . ?
O84 Mn7 O106 99.5(3) . . ?
O118 Mn7 O106 86.6(3) . . ?
N90 Mn7 O106 86.3(4) . . ?
O99 Mn7 N111 98.8(3) . . ?
O84 Mn7 N111 97.4(3) . . ?
O118 Mn7 N111 76.7(3) . . ?
N90 Mn7 N111 84.9(4) . . ?
O106 Mn7 N111 159.6(3) . . ?
O99 Mn7 Mn8 40.4(2) . . ?
O84 Mn7 Mn8 133.5(2) . . ?
O118 Mn7 Mn8 47.6(2) . . ?
N90 Mn7 Mn8 142.5(3) . . ?
O106 Mn7 Mn8 76.6(3) . . ?
N111 Mn7 Mn8 99.7(2) . . ?
O24 Mn8 O99 160.2(4) . . ?
O24 Mn8 O107 90.1(5) . . ?
O99 Mn8 O107 89.2(3) . . ?
O24 Mn8 N105 89.5(5) . . ?
O99 Mn8 N105 72.1(3) . . ?
O107 Mn8 N105 108.5(4) . . ?
O24 Mn8 N126 84.8(4) . . ?
O99 Mn8 N126 104.6(4) . . ?
O107 Mn8 N126 152.2(4) . . ?
N105 Mn8 N126 98.8(4) . . ?
O24 Mn8 O118 127.7(4) . . ?
O99 Mn8 O118 72.1(3) . . ?
O107 Mn8 O118 89.9(3) . . ?
N105 Mn8 O118 139.2(3) . . ?
N126 Mn8 O118 72.2(3) . . ?
O24 Mn8 Mn7 162.2(4) . . ?
O99 Mn8 Mn7 35.5(2) . . ?
O107 Mn8 Mn7 79.8(3) . . ?
N105 Mn8 Mn7 107.5(3) . . ?
N126 Mn8 Mn7 97.4(3) . . ?
O118 Mn8 Mn7 38.82(19) . . ?
O152 Cl1 O150 101.6(13) . . ?
O152 Cl1 O153 118.0(12) . . ?
O150 Cl1 O153 109.7(13) . . ?
O152 Cl1 O151 113.0(10) . . ?
O150 Cl1 O151 107.0(9) . . ?
O153 Cl1 O151 107.0(10) . . ?
C6 N1 C2 116.1(10) . . ?
C6 N1 Mn1 122.3(7) . . ?
C2 N1 Mn1 120.3(8) . . ?
N1 C2 C3 123.4(14) . . ?
N1 C2 H2A 118.3 . . ?
C3 C2 H2A 118.3 . . ?
C2 C3 C4 117.7(16) . . ?
C2 C3 H3A 121.1 . . ?
C4 C3 H3A 121.1 . . ?
C5 C4 C3 120.0(15) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 117.1(14) . . ?
C4 C5 H5A 121.5 . . ?
C6 C5 H5A 121.5 . . ?
N1 C6 C5 125.5(11) . . ?
N1 C6 C7 114.4(10) . . ?
C5 C6 C7 120.1(11) . . ?
O8 C7 O9 116.8(10) . . ?
O8 C7 C11 112.4(9) . . ?
O9 C7 C11 103.8(10) . . ?
O8 C7 C6 109.8(10) . . ?
O9 C7 C6 106.8(9) . . ?
C11 C7 C6 106.6(10) . . ?
C7 O8 Mn2 122.6(7) . . ?
C7 O8 Mn1 120.2(8) . . ?
Mn2 O8 Mn1 93.1(3) . . ?
C7 O9 C10 111.8(10) . . ?
O9 C10 H10G 109.5 . . ?
O9 C10 H10H 109.5 . . ?
H10G C10 H10H 109.5 . . ?
O9 C10 H10I 109.5 . . ?
H10G C10 H10I 109.5 . . ?
H10H C10 H10I 109.5 . . ?
N16 C11 C12 121.1(12) . . ?
N16 C11 C7 114.6(10) . . ?
C12 C11 C7 124.2(11) . . ?
C13 C12 C11 119.0(11) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C14 C13 C12 118.9(11) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C13 C14 C15 118.4(12) . . ?
C13 C14 H14A 120.8 . . ?
C15 C14 H14A 120.8 . . ?
N16 C15 C14 123.5(12) . . ?
N16 C15 H15A 118.3 . . ?
C14 C15 H15A 118.3 . . ?
C15 N16 C11 119.0(11) . . ?
C15 N16 Mn2 127.0(8) . . ?
C11 N16 Mn2 110.5(8) . . ?
C19 O17 Mn1 129.2(9) . . ?
C19 O18 Mn2 131.9(9) . . ?
O18 C19 O17 122.2(13) . . ?
O18 C19 C20 117.5(14) . . ?
O17 C19 C20 120.2(15) . . ?
C21 C20 C19 120(2) . . ?
C21 C20 H20A 107.4 . . ?
C19 C20 H20A 107.4 . . ?
C21 C20 H20B 107.4 . . ?
C19 C20 H20B 107.4 . . ?
H20A C20 H20B 107.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 O22 Mn1 130.7(11) 2_758 . ?
O22 C23 O24 120.1(16) 2_748 . ?
O22 C23 H23 119.9 2_748 . ?
O24 C23 H23 119.9 . . ?
C23 O24 Mn8 142.2(12) . . ?
C26 N25 C30 116.3(11) . . ?
C26 N25 Mn1 128.1(9) . . ?
C30 N25 Mn1 114.2(7) . . ?
C27 C26 N25 127.0(13) . . ?
C27 C26 H26A 116.5 . . ?
N25 C26 H26A 116.5 . . ?
C26 C27 C28 121.3(13) . . ?
C26 C27 H27A 119.3 . . ?
C28 C27 H27A 119.3 . . ?
C27 C28 C29 113.5(12) . . ?
C27 C28 H28A 123.3 . . ?
C29 C28 H28A 123.3 . . ?
C30 C29 C28 121.8(12) . . ?
C30 C29 H29A 119.1 . . ?
C28 C29 H29A 119.1 . . ?
N25 C30 C29 120.0(11) . . ?
N25 C30 C31 120.5(11) . . ?
C29 C30 C31 119.5(11) . . ?
O33 C31 O32 109.4(9) . . ?
O33 C31 C30 115.8(10) . . ?
O32 C31 C30 106.3(9) . . ?
O33 C31 C34 111.3(9) . . ?
O32 C31 C34 104.8(9) . . ?
C30 C31 C34 108.6(9) . . ?
C31 O32 Mn2 133.3(7) . . ?
C31 O32 Mn1 124.3(6) . . ?
Mn2 O32 Mn1 101.9(3) . . ?
C31 O33 Mn3 118.3(7) . . ?
N39 C34 C35 125.3(11) . . ?
N39 C34 C31 111.5(10) . . ?
C35 C34 C31 123.1(11) . . ?
C34 C35 C36 119.1(13) . . ?
C34 C35 H35A 120.5 . . ?
C36 C35 H35A 120.5 . . ?
C35 C36 C37 115.6(12) . . ?
C35 C36 H36A 122.2 . . ?
C37 C36 H36A 122.2 . . ?
C38 C37 C36 118.8(11) . . ?
C38 C37 H37A 120.6 . . ?
C36 C37 H37A 120.6 . . ?
C37 C38 N39 124.3(11) . . ?
C37 C38 H38A 117.9 . . ?
N39 C38 H38A 117.9 . . ?
C34 N39 C38 116.8(10) . . ?
C34 N39 Mn3 113.5(7) . . ?
C38 N39 Mn3 129.7(8) . . ?
C41 N40 C45 118.5(9) . . ?
C41 N40 Mn2 127.2(8) . . ?
C45 N40 Mn2 114.2(6) . . ?
N40 C41 C42 123.6(10) . . ?
N40 C41 H41A 118.2 . . ?
C42 C41 H41A 118.2 . . ?
C43 C42 C41 114.0(11) . . ?
C43 C42 H42A 123.0 . . ?
C41 C42 H42A 123.0 . . ?
C44 C43 C42 122.4(11) . . ?
C44 C43 H43A 118.8 . . ?
C42 C43 H43A 118.8 . . ?
C43 C44 C45 118.0(10) . . ?
C43 C44 H44A 121.0 . . ?
C45 C44 H44A 121.0 . . ?
N40 C45 C44 123.2(9) . . ?
N40 C45 C46 115.0(8) . . ?
C44 C45 C46 121.7(9) . . ?
O48 C46 O47 111.4(9) . . ?
O48 C46 C45 109.9(9) . . ?
O47 C46 C45 108.8(9) . . ?
O48 C46 C49 112.0(9) . . ?
O47 C46 C49 107.6(9) . . ?
C45 C46 C49 107.2(8) . . ?
C46 O47 Mn2 120.4(6) . . ?
C46 O47 Mn3 110.8(6) . . ?
Mn2 O47 Mn3 126.3(3) . . ?
C46 O48 Mn4 122.7(6) . . ?
C50 C49 N54 121.1(9) . . ?
C50 C49 C46 126.5(11) . . ?
N54 C49 C46 112.4(10) . . ?
C49 C50 C51 121.1(12) . . ?
C49 C50 H50A 119.4 . . ?
C51 C50 H50A 119.4 . . ?
C50 C51 C52 119.7(11) . . ?
C50 C51 H51A 120.2 . . ?
C52 C51 H51A 120.2 . . ?
C51 C52 C53 115.8(10) . . ?
C51 C52 H52A 122.1 . . ?
C53 C52 H52A 122.1 . . ?
N54 C53 C52 124.0(11) . . ?
N54 C53 H53A 118.0 . . ?
C52 C53 H53A 118.0 . . ?
C56 O54 Mn3 136.0(7) . . ?
C53 N54 C49 117.9(10) . . ?
C53 N54 Mn4 132.5(8) . . ?
C49 N54 Mn4 103.9(6) . . ?
C56 O55 Mn4 125.5(7) . . ?
O55 C56 O54 125.4(10) . . ?
O55 C56 C57 118.7(11) . . ?
O54 C56 C57 115.9(9) . . ?
C56 C57 C58 110.9(10) . . ?
C56 C57 H57A 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 O59 Mn3 124.6(7) . . ?
C61 O60 Mn5 126.5(7) . . ?
O60 C61 O59 125.0(10) . . ?
O60 C61 C62 117.2(9) . . ?
O59 C61 C62 117.6(10) . . ?
C63 C62 C61 115.1(12) . . ?
C63 C62 H62A 108.5 . . ?
C61 C62 H62A 108.5 . . ?
C63 C62 H62B 108.5 . . ?
C61 C62 H62B 108.5 . . ?
H62A C62 H62B 107.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Mn3 O64 Mn4 121.0(3) . . ?
Mn3 O64 Mn5 131.2(4) . . ?
Mn4 O64 Mn5 98.4(3) . . ?
Mn6 O65 Mn4 131.8(4) . . ?
Mn6 O65 Mn5 121.3(4) . . ?
Mn4 O65 Mn5 97.2(3) . . ?
C68 O66 Mn5 126.8(7) . . ?
C68 O67 Mn6 134.4(7) . . ?
O66 C68 O67 126.4(10) . . ?
O66 C68 C69 119.8(10) . . ?
O67 C68 C69 113.9(10) . . ?
C68 C69 C70 115.6(12) . . ?
C68 C69 H69A 108.4 . . ?
C70 C69 H69A 108.4 . . ?
C68 C69 H69B 108.4 . . ?
C70 C69 H69B 108.4 . . ?
H69A C69 H69B 107.4 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C73 O71 Mn4 123.6(7) . . ?
C73 O72 Mn6 126.1(7) . . ?
O72 C73 O71 124.6(10) . . ?
O72 C73 C74 123.4(12) . . ?
O71 C73 C74 112.0(10) . . ?
C73 C74 C75 114.8(11) . . ?
C73 C74 H74A 108.6 . . ?
C75 C74 H74A 108.6 . . ?
C73 C74 H74B 108.6 . . ?
C75 C74 H74B 108.6 . . ?
H74A C74 H74B 107.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 N76 C81 117.3(10) . . ?
C77 N76 Mn5 133.0(7) . . ?
C81 N76 Mn5 104.2(7) . . ?
N76 C77 C78 121.6(11) . . ?
N76 C77 H77A 119.2 . . ?
C78 C77 H77A 119.2 . . ?
C77 C78 C79 123.9(11) . . ?
C77 C78 H78A 118.1 . . ?
C79 C78 H78A 118.1 . . ?
C78 C79 C80 118.2(13) . . ?
C78 C79 H79A 120.9 . . ?
C80 C79 H79A 120.9 . . ?
C79 C80 C81 114.0(12) . . ?
C79 C80 H80A 123.0 . . ?
C81 C80 H80A 123.0 . . ?
N76 C81 C80 124.8(11) . . ?
N76 C81 C82 114.3(11) . . ?
C80 C81 C82 120.9(11) . . ?
O83 C82 O84 111.4(8) . . ?
O83 C82 C85 109.0(9) . . ?
O84 C82 C85 106.3(8) . . ?
O83 C82 C81 111.7(9) . . ?
O84 C82 C81 108.7(9) . . ?
C85 C82 C81 109.6(9) . . ?
C82 O83 Mn5 120.2(6) . . ?
C82 O84 Mn7 120.1(6) . . ?
C82 O84 Mn6 110.2(6) . . ?
Mn7 O84 Mn6 127.1(3) . . ?
N90 C85 C86 120.8(11) . . ?
N90 C85 C82 118.9(10) . . ?
C86 C85 C82 120.3(11) . . ?
C85 C86 C87 117.6(11) . . ?
C85 C86 H86A 121.2 . . ?
C87 C86 H86A 121.2 . . ?
C88 C87 C86 120.3(11) . . ?
C88 C87 H87A 119.9 . . ?
C86 C87 H87A 119.9 . . ?
C87 C88 C89 120.3(11) . . ?
C87 C88 H88A 119.9 . . ?
C89 C88 H88A 119.9 . . ?
N90 C89 C88 120.4(12) . . ?
N90 C89 H89A 119.8 . . ?
C88 C89 H89A 119.8 . . ?
C85 N90 C89 120.3(11) . . ?
C85 N90 Mn7 112.8(8) . . ?
C89 N90 Mn7 126.4(8) . . ?
C96 N91 C92 120.2(11) . . ?
C96 N91 Mn6 113.9(7) . . ?
C92 N91 Mn6 125.8(9) . . ?
N91 C92 C93 118.0(12) . . ?
N91 C92 H92A 121.0 . . ?
C93 C92 H92A 121.0 . . ?
C94 C93 C92 120.4(11) . . ?
C94 C93 H93A 119.8 . . ?
C92 C93 H93A 119.8 . . ?
C95 C94 C93 121.5(12) . . ?
C95 C94 H94A 119.3 . . ?
C93 C94 H94A 119.3 . . ?
C94 C95 C96 118.8(11) . . ?
C94 C95 H95A 120.6 . . ?
C96 C95 H95A 120.6 . . ?
N91 C96 C95 120.8(10) . . ?
N91 C96 C97 113.2(10) . . ?
C95 C96 C97 125.9(11) . . ?
O99 C97 O98 112.8(9) . . ?
O99 C97 C100 106.8(9) . . ?
O98 C97 C100 108.7(9) . . ?
O99 C97 C96 110.6(9) . . ?
O98 C97 C96 107.8(9) . . ?
C100 C97 C96 110.1(10) . . ?
C97 O98 Mn6 117.3(6) . . ?
C97 O99 Mn7 130.9(6) . . ?
C97 O99 Mn8 124.2(7) . . ?
Mn7 O99 Mn8 104.1(3) . . ?
N105 C100 C101 120.6(11) . . ?
N105 C100 C97 116.8(11) . . ?
C101 C100 C97 122.7(11) . . ?
C102 C101 C100 121.0(13) . . ?
C102 C101 H10A 119.5 . . ?
C100 C101 H10A 119.5 . . ?
C101 C102 C103 120.1(14) . . ?
C101 C102 H10B 120.0 . . ?
C103 C102 H10B 120.0 . . ?
C104 C103 C102 117.0(12) . . ?
C104 C103 H10C 121.5 . . ?
C102 C103 H10C 121.5 . . ?
C103 C104 N105 122.2(13) . . ?
C103 C104 H10D 118.9 . . ?
N105 C104 H10D 118.9 . . ?
C100 N105 C104 119.1(12) . . ?
C100 N105 Mn8 116.7(9) . . ?
C104 N105 Mn8 123.6(9) . . ?
C108 O106 Mn7 126.3(9) . . ?
C108 O107 Mn8 128.9(10) . . ?
O107 C108 O106 127.7(13) . . ?
O107 C108 C109 118.7(17) . . ?
O106 C108 C109 113.3(17) . . ?
C110 C109 C108 122(2) . . ?
C110 C109 H10E 106.9 . . ?
C108 C109 H10E 106.9 . . ?
C110 C109 H10F 106.9 . . ?
C108 C109 H10F 106.9 . . ?
H10E C109 H10F 106.7 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 N111 C116 119.4(10) . . ?
C112 N111 Mn7 128.0(7) . . ?
C116 N111 Mn7 110.5(7) . . ?
C113 C112 N111 123.2(11) . . ?
C113 C112 H11D 118.4 . . ?
N111 C112 H11D 118.4 . . ?
C112 C113 C114 119.3(12) . . ?
C112 C113 H11E 120.4 . . ?
C114 C113 H11E 120.4 . . ?
C115 C114 C113 119.2(12) . . ?
C115 C114 H11F 120.4 . . ?
C113 C114 H11F 120.4 . . ?
C114 C115 C116 119.9(12) . . ?
C114 C115 H11G 120.0 . . ?
C116 C115 H11G 120.0 . . ?
N111 C116 C115 118.9(12) . . ?
N111 C116 C117 116.1(10) . . ?
C115 C116 C117 125.0(11) . . ?
O118 C117 C121 112.9(10) . . ?
O118 C117 O119 107.7(10) . . ?
C121 C117 O119 110.1(10) . . ?
O118 C117 C116 111.3(9) . . ?
C121 C117 C116 111.7(11) . . ?
O119 C117 C116 102.6(10) . . ?
C117 O118 Mn7 122.4(7) . . ?
C117 O118 Mn8 115.8(7) . . ?
Mn7 O118 Mn8 93.6(3) . . ?
C120 O119 C117 116.3(9) . . ?
O119 C120 H12F 109.5 . . ?
O119 C120 H12G 109.5 . . ?
H12F C120 H12G 109.5 . . ?
O119 C120 H12H 109.5 . . ?
H12F C120 H12H 109.5 . . ?
H12G C120 H12H 109.5 . . ?
N126 C121 C122 115.0(13) . . ?
N126 C121 C117 119.0(11) . . ?
C122 C121 C117 125.8(12) . . ?
C121 C122 C123 123.5(14) . . ?
C121 C122 H12B 118.2 . . ?
C123 C122 H12B 118.2 . . ?
C124 C123 C122 114.0(15) . . ?
C124 C123 H12C 123.0 . . ?
C122 C123 H12C 123.0 . . ?
C123 C124 C125 124.1(14) . . ?
C123 C124 H12D 118.0 . . ?
C125 C124 H12D 118.0 . . ?
C124 C125 N126 121.1(12) . . ?
C124 C125 H12E 119.5 . . ?
N126 C125 H12E 119.5 . . ?
C125 N126 C121 121.6(11) . . ?
C125 N126 Mn8 120.4(9) . . ?
C121 N126 Mn8 113.6(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O22 2.089(9) . ?
Mn1 O17 2.106(10) . ?
Mn1 O32 2.159(7) . ?
Mn1 N1 2.172(10) . ?
Mn1 N25 2.322(9) . ?
Mn1 O8 2.336(8) . ?
Mn1 Mn2 3.124(3) . ?
Mn2 O32 1.856(7) . ?
Mn2 O47 1.895(7) . ?
Mn2 O8 1.950(8) . ?
Mn2 N40 2.034(8) . ?
Mn2 O18 2.177(8) . ?
Mn2 N16 2.270(10) . ?
Mn3 O64 1.859(7) . ?
Mn3 O33 1.875(8) . ?
Mn3 O54 1.957(7) . ?
Mn3 N39 2.050(9) . ?
Mn3 O59 2.233(8) . ?
Mn3 O47 2.366(7) . ?
Mn4 O48 1.885(8) . ?
Mn4 O64 1.895(7) . ?
Mn4 O65 1.907(7) . ?
Mn4 O71 1.957(7) . ?
Mn4 O55 2.170(8) . ?
Mn4 N54 2.356(9) . ?
Mn4 Mn5 2.8744(18) . ?
Mn5 O83 1.872(6) . ?
Mn5 O64 1.903(7) . ?
Mn5 O65 1.927(7) . ?
Mn5 O60 1.964(7) . ?
Mn5 O66 2.183(7) . ?
Mn5 N76 2.337(9) . ?
Mn6 O65 1.831(7) . ?
Mn6 O98 1.869(7) . ?
Mn6 O67 1.949(7) . ?
Mn6 N91 2.042(10) . ?
Mn6 O72 2.240(6) . ?
Mn6 O84 2.374(7) . ?
Mn7 O99 1.866(7) . ?
Mn7 O84 1.882(7) . ?
Mn7 O118 1.960(7) . ?
Mn7 N90 2.052(10) . ?
Mn7 O106 2.197(9) . ?
Mn7 N111 2.249(9) . ?
Mn7 Mn8 3.120(3) . ?
Mn8 O24 2.074(12) . ?
Mn8 O99 2.086(7) . ?
Mn8 O107 2.122(12) . ?
Mn8 N105 2.264(12) . ?
Mn8 N126 2.272(11) . ?
Mn8 O118 2.308(9) . ?
Cl1 O152 1.348(14) . ?
Cl1 O150 1.382(14) . ?
Cl1 O153 1.443(14) . ?
Cl1 O151 1.471(14) . ?
N1 C6 1.357(15) . ?
N1 C2 1.361(16) . ?
C2 C3 1.377(19) . ?
C2 H2A 0.9500 . ?
C3 C4 1.45(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.35(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.400(18) . ?
C5 H5A 0.9500 . ?
C6 C7 1.624(17) . ?
C7 O8 1.339(14) . ?
C7 O9 1.405(14) . ?
C7 C11 1.568(18) . ?
O9 C10 1.423(16) . ?
C10 H10G 0.9800 . ?
C10 H10H 0.9800 . ?
C10 H10I 0.9800 . ?
C11 N16 1.317(14) . ?
C11 C12 1.384(16) . ?
C12 C13 1.364(17) . ?
C12 H12A 0.9500 . ?
C13 C14 1.357(17) . ?
C13 H13A 0.9500 . ?
C14 C15 1.363(16) . ?
C14 H14A 0.9500 . ?
C15 N16 1.300(14) . ?
C15 H15A 0.9500 . ?
O17 C19 1.287(16) . ?
O18 C19 1.244(17) . ?
C19 C20 1.56(2) . ?
C20 C21 1.45(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O22 C23 1.175(17) 2_758 ?
C23 O22 1.175(17) 2_748 ?
C23 O24 1.231(18) . ?
C23 H23 0.9500 . ?
N25 C26 1.321(15) . ?
N25 C30 1.366(15) . ?
C26 C27 1.280(19) . ?
C26 H26A 0.9500 . ?
C27 C28 1.394(19) . ?
C27 H27A 0.9500 . ?
C28 C29 1.427(17) . ?
C28 H28A 0.9500 . ?
C29 C30 1.370(17) . ?
C29 H29A 0.9500 . ?
C30 C31 1.489(17) . ?
C31 O33 1.334(14) . ?
C31 O32 1.441(13) . ?
C31 C34 1.589(15) . ?
C34 N39 1.337(14) . ?
C34 C35 1.344(16) . ?
C35 C36 1.411(18) . ?
C35 H35A 0.9500 . ?
C36 C37 1.463(18) . ?
C36 H36A 0.9500 . ?
C37 C38 1.341(16) . ?
C37 H37A 0.9500 . ?
C38 N39 1.342(14) . ?
C38 H38A 0.9500 . ?
N40 C41 1.299(14) . ?
N40 C45 1.350(13) . ?
C41 C42 1.436(18) . ?
C41 H41A 0.9500 . ?
C42 C43 1.435(16) . ?
C42 H42A 0.9500 . ?
C43 C44 1.314(14) . ?
C43 H43A 0.9500 . ?
C44 C45 1.394(15) . ?
C44 H44A 0.9500 . ?
C45 C46 1.540(14) . ?
C46 O48 1.341(13) . ?
C46 O47 1.403(13) . ?
C46 C49 1.544(15) . ?
C49 C50 1.336(16) . ?
C49 N54 1.399(15) . ?
C50 C51 1.375(15) . ?
C50 H50A 0.9500 . ?
C51 C52 1.410(17) . ?
C51 H51A 0.9500 . ?
C52 C53 1.412(17) . ?
C52 H52A 0.9500 . ?
C53 N54 1.320(14) . ?
C53 H53A 0.9500 . ?
O54 C56 1.264(13) . ?
O55 C56 1.243(12) . ?
C56 C57 1.505(16) . ?
C57 C58 1.665(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O59 C61 1.274(12) . ?
O60 C61 1.243(12) . ?
C61 C62 1.532(16) . ?
C62 C63 1.38(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O66 C68 1.219(13) . ?
O67 C68 1.313(13) . ?
C68 C69 1.505(15) . ?
C69 C70 1.56(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O71 C73 1.326(14) . ?
O72 C73 1.191(13) . ?
C73 C74 1.451(16) . ?
C74 C75 1.606(18) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
N76 C77 1.332(13) . ?
N76 C81 1.331(15) . ?
C77 C78 1.340(18) . ?
C77 H77A 0.9500 . ?
C78 C79 1.34(2) . ?
C78 H78A 0.9500 . ?
C79 C80 1.423(17) . ?
C79 H79A 0.9500 . ?
C80 C81 1.440(18) . ?
C80 H80A 0.9500 . ?
C81 C82 1.539(15) . ?
C82 O83 1.364(13) . ?
C82 O84 1.434(12) . ?
C82 C85 1.537(15) . ?
C85 N90 1.289(15) . ?
C85 C86 1.400(17) . ?
C86 C87 1.409(16) . ?
C86 H86A 0.9500 . ?
C87 C88 1.289(15) . ?
C87 H87A 0.9500 . ?
C88 C89 1.375(16) . ?
C88 H88A 0.9500 . ?
C89 N90 1.360(15) . ?
C89 H89A 0.9500 . ?
N91 C96 1.348(15) . ?
N91 C92 1.358(14) . ?
C92 C93 1.421(17) . ?
C92 H92A 0.9500 . ?
C93 C94 1.350(17) . ?
C93 H93A 0.9500 . ?
C94 C95 1.311(16) . ?
C94 H94A 0.9500 . ?
C95 C96 1.421(17) . ?
C95 H95A 0.9500 . ?
C96 C97 1.532(15) . ?
C97 O99 1.413(13) . ?
C97 O98 1.419(14) . ?
C97 C100 1.522(17) . ?
C100 N105 1.316(15) . ?
C100 C101 1.421(18) . ?
C101 C102 1.301(18) . ?
C101 H10A 0.9500 . ?
C102 C103 1.43(2) . ?
C102 H10B 0.9500 . ?
C103 C104 1.37(2) . ?
C103 H10C 0.9500 . ?
C104 N105 1.377(16) . ?
C104 H10D 0.9500 . ?
O106 C108 1.32(2) . ?
O107 C108 1.180(19) . ?
C108 C109 1.50(2) . ?
C109 C110 1.25(3) . ?
C109 H10E 0.9900 . ?
C109 H10F 0.9900 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
N111 C112 1.350(15) . ?
N111 C116 1.365(14) . ?
C112 C113 1.332(16) . ?
C112 H11D 0.9500 . ?
C113 C114 1.400(16) . ?
C113 H11E 0.9500 . ?
C114 C115 1.360(18) . ?
C114 H11F 0.9500 . ?
C115 C116 1.418(17) . ?
C115 H11G 0.9500 . ?
C116 C117 1.488(18) . ?
C117 O118 1.408(14) . ?
C117 C121 1.419(18) . ?
C117 O119 1.451(14) . ?
O119 C120 1.444(15) . ?
C120 H12F 0.9800 . ?
C120 H12G 0.9800 . ?
C120 H12H 0.9800 . ?
C121 N126 1.365(16) . ?
C121 C122 1.401(18) . ?
C122 C123 1.43(2) . ?
C122 H12B 0.9500 . ?
C123 C124 1.33(2) . ?
C123 H12C 0.9500 . ?
C124 C125 1.328(18) . ?
C124 H12D 0.9500 . ?
C125 N126 1.351(16) . ?
C125 H12E 0.9500 . ?
O200 C200 1.364(15) . ?
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
1 0.144 0.311 0.359 194.4 63.3
2 -0.144 0.811 0.641 193.8 63.0
3 0.283 0.737 0.707 73.4 24.1
4 0.507 0.424 1.019 18.6 5.2
5 0.492 0.924 0.981 18.6 5.2
6 0.717 0.237 0.292 72.8 23.8
