#------------------------------------------------------------------------------
#$Date: 2016-03-25 21:21:48 +0100 (vie 25 de mar de 2016) $
#$Revision: 180009 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/03/7030353.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_7030353
loop_
_publ_author_name
'Lou, Yongbing'
'Wang, Jingjing'
'Tao, Yinhua'
'Chen, Jinxi'
'Mishima, Akio'
'Ohba, Masaaki'
_publ_section_title
;
 Structure modulation of manganese coordination polymers consisting of
 1,4-naphthalene dicarboxylate and 1,10-phenanthroline.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8508
_journal_page_last               8514
_journal_paper_doi               10.1039/c4dt00388h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C96 H56 Mn4 N8 O16'
_chemical_formula_weight         1797.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 100.372(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.065(13)
_cell_length_b                   29.487(16)
_cell_length_c                   27.410(15)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     18337(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0926
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            77573
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.8617
_exptl_absorpt_correction_T_min  0.8373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7328
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         16095
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0944
_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)+(0.0100P)²+250.2533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                10735
_reflns_number_total             16095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00388h2.cif
_cod_data_source_block           967172noguest
_cod_depositor_comments
'Adding full bibliography for 7030353--7030355.cif.'
_cod_original_cell_volume        18337(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.55419(4) 0.75520(3) 0.71163(3) 0.0224(2) Uani 1 1 d .
Mn2 Mn 0.19736(4) 0.50085(3) 0.53970(3) 0.0231(2) Uani 1 1 d .
Mn3 Mn 0.31191(4) 0.49880(3) 0.46975(3) 0.0219(2) Uani 1 1 d .
Mn4 Mn 0.05783(4) 0.25473(3) 0.21731(3) 0.0228(2) Uani 1 1 d .
C1 C 0.3533(3) 0.5878(2) 0.6483(2) 0.0298(14) Uani 1 1 d .
C2 C 0.3378(2) 0.59793(18) 0.5969(2) 0.0204(12) Uani 1 1 d .
C3 C 0.4355(3) 0.5011(2) 0.4358(2) 0.0381(11) Uani 1 1 d .
C5 C 0.1866(3) 0.2469(2) 0.1925(2) 0.0284(14) Uani 1 1 d .
C6 C 0.3945(3) 0.6175(2) 0.6791(2) 0.0306(14) Uani 1 1 d .
C7 C 0.1732(3) 0.5905(2) 0.4011(2) 0.0316(15) Uani 1 1 d .
C8 C 0.4124(3) 0.4585(2) 0.4161(2) 0.0306(14) Uani 1 1 d .
C9 C 0.3507(3) 0.4063(2) 0.5960(2) 0.0296(14) Uani 1 1 d .
C11 C 0.2958(3) 0.5667(2) 0.5628(2) 0.0280(14) Uani 1 1 d .
C12 C 0.4224(3) 0.3406(2) 0.6525(3) 0.0391(17) Uani 1 1 d .
C13 C 0.4241(3) 0.5662(2) 0.4805(3) 0.0403(17) Uani 1 1 d .
H13 H 0.4012 0.5841 0.4976 0.048 Uiso 1 1 calc R
C14 C 0.4937(3) 0.5140(2) 0.4313(2) 0.0380(16) Uani 1 1 d .
C15 C 0.1221(3) 0.3719(2) 0.4278(2) 0.0373(16) Uani 1 1 d .
H15 H 0.1194 0.3668 0.4609 0.045 Uiso 1 1 calc R
C16 C 0.3589(3) 0.3636(2) 0.5746(2) 0.0349(16) Uani 1 1 d .
C17 C 0.2103(3) 0.5552(2) 0.4329(2) 0.0334(16) Uani 1 1 d .
C18 C 0.1563(2) 0.40686(19) 0.4165(2) 0.0257(13) Uani 1 1 d .
C20 C 0.3947(3) 0.3307(2) 0.6027(3) 0.0394(17) Uani 1 1 d .
C21 C 0.4553(2) 0.6916(2) 0.6876(2) 0.0297(14) Uani 1 1 d .
C22 C 0.1640(3) 0.2874(2) 0.1664(2) 0.0361(16) Uani 1 1 d .
C23 C 0.0942(2) 0.3500(2) 0.3433(2) 0.0309(15) Uani 1 1 d .
C26 C 0.4141(3) 0.6054(2) 0.7294(2) 0.049(2) Uani 1 1 d .
H26 H 0.4407 0.6241 0.7495 0.059 Uiso 1 1 calc R
C27 C 0.4163(3) 0.6563(2) 0.6566(2) 0.0287(14) Uani 1 1 d .
C28 C 0.1535(3) 0.5806(2) 0.3527(2) 0.049(2) Uani 1 1 d .
H28 H 0.1628 0.5530 0.3396 0.059 Uiso 1 1 calc R
C29 C 0.3173(3) 0.4427(2) 0.5651(2) 0.0318(15) Uani 1 1 d .
C30 C 0.4812(3) 0.5815(2) 0.4768(3) 0.0480(19) Uani 1 1 d .
H30 H 0.4952 0.6090 0.4909 0.058 Uiso 1 1 calc R
C31 C 0.1880(2) 0.43674(19) 0.4585(2) 0.0230(13) Uani 1 1 d .
C32 C 0.4009(3) 0.66318(19) 0.6067(2) 0.0297(14) Uani 1 1 d .
H32 H 0.4165 0.6878 0.5923 0.036 Uiso 1 1 calc R
C33 C 0.1274(3) 0.3869(2) 0.3283(2) 0.0338(15) Uani 1 1 d .
C34 C 0.2020(3) 0.3135(3) 0.1421(3) 0.0489(19) Uani 1 1 d .
C35 C 0.1613(3) 0.6329(2) 0.4205(2) 0.0402(17) Uani 1 1 d .
C36 C 0.1713(3) 0.1874(2) 0.2433(3) 0.0489(19) Uani 1 1 d .
H36 H 0.1469 0.1716 0.2610 0.059 Uiso 1 1 calc R
C37 C 0.4468(3) 0.4292(2) 0.3939(2) 0.0378(16) Uani 1 1 d .
C38 C 0.2659(3) 0.1945(3) 0.2202(3) 0.057(2) Uani 1 1 d .
H38 H 0.3042 0.1845 0.2209 0.069 Uiso 1 1 calc R
C39 C 0.6777(3) 0.7460(3) 0.6747(2) 0.0405(15) Uani 1 1 d U
C41 C 0.6523(3) 0.7858(3) 0.6487(3) 0.0481(16) Uani 1 1 d U
C42 C 0.1594(2) 0.4151(2) 0.3650(3) 0.0314(15) Uani 1 1 d .
C43 C 0.4122(3) 0.3812(2) 0.6717(2) 0.0464(19) Uani 1 1 d .
H43 H 0.4302 0.3879 0.7041 0.056 Uiso 1 1 calc R
C44 C 0.6679(3) 0.6873(3) 0.7277(3) 0.050(2) Uani 1 1 d .
H44 H 0.6455 0.6716 0.7473 0.060 Uiso 1 1 calc R
C45 C 0.4234(3) 0.3862(3) 0.3783(3) 0.051(2) Uani 1 1 d .
H45 H 0.4455 0.3655 0.3637 0.061 Uiso 1 1 calc R
C46 C 0.3620(3) 0.6337(2) 0.5770(2) 0.0282(14) Uani 1 1 d .
H46 H 0.3526 0.6389 0.5431 0.034 Uiso 1 1 calc R
C47 C 0.2620(4) 0.2976(3) 0.1439(3) 0.069(3) Uani 1 1 d .
H47 H 0.2875 0.3146 0.1285 0.083 Uiso 1 1 calc R
C48 C 0.0914(3) 0.3439(2) 0.3919(2) 0.0373(17) Uani 1 1 d .
H48 H 0.0686 0.3205 0.4011 0.045 Uiso 1 1 calc R
C49 C 0.7362(4) 0.7314(4) 0.6708(4) 0.0825(7) Uani 1 1 d U
C50 C 0.0752(3) 0.5184(3) 0.5736(3) 0.052(2) Uani 1 1 d U
C51 C 0.2454(3) 0.2333(3) 0.1932(3) 0.0441(18) Uani 1 1 d .
C52 C 0.1930(3) 0.4515(2) 0.3497(3) 0.0475(19) Uani 1 1 d .
H52 H 0.2139 0.4708 0.3734 0.057 Uiso 1 1 calc R
C53 C 0.5054(3) 0.4439(2) 0.3887(2) 0.0381(11) Uani 1 1 d .
H53 H 0.5285 0.4253 0.3725 0.046 Uiso 1 1 calc R
C54 C 0.5155(3) 0.5554(3) 0.4523(3) 0.0480(19) Uani 1 1 d .
H54 H 0.5531 0.5650 0.4495 0.058 Uiso 1 1 calc R
C55 C 0.0750(3) 0.5553(3) 0.5002(3) 0.066(3) Uani 1 1 d .
H55 H 0.0950 0.5640 0.4752 0.079 Uiso 1 1 calc R
C56 C 0.3352(3) 0.4074(2) 0.4068(2) 0.0373(16) Uani 1 1 d .
H56 H 0.2971 0.3996 0.4105 0.045 Uiso 1 1 calc R
C57 C 0.2298(3) 0.1715(3) 0.2454(3) 0.057(2) Uani 1 1 d .
H57 H 0.2432 0.1458 0.2638 0.068 Uiso 1 1 calc R
C58 C 0.0880(3) 0.3378(2) 0.1450(3) 0.050(2) Uani 1 1 d .
H58 H 0.0492 0.3463 0.1455 0.060 Uiso 1 1 calc R
C59 C 0.0619(3) 0.3152(2) 0.3059(2) 0.0361(16) Uani 1 1 d .
C60 C 0.1949(4) 0.4581(3) 0.3011(3) 0.063(2) Uani 1 1 d .
H60 H 0.2184 0.4812 0.2922 0.075 Uiso 1 1 calc R
C61 C 0.3751(3) 0.4139(2) 0.6447(2) 0.048(2) Uani 1 1 d .
H61 H 0.3672 0.4408 0.6599 0.057 Uiso 1 1 calc R
C62 C 0.7255(4) 0.6709(4) 0.7251(4) 0.0825(7) Uani 1 1 d .
H62 H 0.7407 0.6453 0.7427 0.099 Uiso 1 1 calc R
C63 C 0.2815(4) 0.2589(3) 0.1672(3) 0.066(2) Uani 1 1 d .
H63 H 0.3195 0.2488 0.1661 0.079 Uiso 1 1 calc R
C64 C 0.3530(4) 0.5393(3) 0.7195(3) 0.067(3) Uani 1 1 d .
H64 H 0.3386 0.5140 0.7335 0.081 Uiso 1 1 calc R
C65 C 0.3687(3) 0.3756(3) 0.3852(3) 0.0477(19) Uani 1 1 d .
H65 H 0.3529 0.3473 0.3756 0.057 Uiso 1 1 calc R
C66 C -0.0120(4) 0.5568(4) 0.5330(4) 0.0825(7) Uani 1 1 d .
H66 H -0.0508 0.5664 0.5313 0.099 Uiso 1 1 calc R
C67 C 0.3948(4) 0.5671(3) 0.7488(3) 0.063(2) Uani 1 1 d .
H67 H 0.4093 0.5593 0.7816 0.075 Uiso 1 1 calc R
C68 C 0.7574(4) 0.6937(4) 0.6962(4) 0.0825(7) Uani 1 1 d .
H68 H 0.7948 0.6832 0.6936 0.099 Uiso 1 1 calc R
C69 C 0.6866(4) 0.8109(4) 0.6196(4) 0.0825(7) Uani 1 1 d U
C70 C 0.0140(4) 0.5303(4) 0.5731(4) 0.0825(7) Uani 1 1 d U
C71 C 0.3297(4) 0.3523(2) 0.5256(2) 0.049(2) Uani 1 1 d .
H71 H 0.3073 0.3742 0.5063 0.059 Uiso 1 1 calc R
C72 C 0.4623(3) 0.3062(2) 0.6842(2) 0.0391(17) Uani 1 1 d .
C73 C 0.1292(4) 0.3963(3) 0.2772(3) 0.057(2) Uani 1 1 d .
H73 H 0.1072 0.3784 0.2526 0.069 Uiso 1 1 calc R
C74 C 0.3331(4) 0.5489(2) 0.6710(3) 0.0488(19) Uani 1 1 d .
H74 H 0.3059 0.5297 0.6522 0.059 Uiso 1 1 calc R
C75 C 0.1874(5) 0.6454(3) 0.4697(3) 0.0874(16) Uani 1 1 d .
H75 H 0.2108 0.6247 0.4901 0.105 Uiso 1 1 calc R
C76 C 0.1623(4) 0.4310(3) 0.2637(3) 0.070(3) Uani 1 1 d .
H76 H 0.1633 0.4365 0.2305 0.084 Uiso 1 1 calc R
C77 C 0.7434(4) 0.7940(4) 0.6154(4) 0.0825(7) Uani 1 1 d U
H77 H 0.7648 0.8092 0.5947 0.099 Uiso 1 1 calc R
C78 C 0.5266(3) 0.4838(3) 0.4067(3) 0.054(2) Uani 1 1 d .
H78 H 0.5644 0.4921 0.4029 0.065 Uiso 1 1 calc R
C79 C 0.1798(4) 0.3536(3) 0.1209(3) 0.067(3) Uani 1 1 d .
H79 H 0.2039 0.3724 0.1060 0.080 Uiso 1 1 calc R
C80 C 0.1951(4) 0.4612(3) 0.6534(3) 0.073(3) Uani 1 1 d .
H80 H 0.2337 0.4530 0.6523 0.087 Uiso 1 1 calc R
C81 C 0.4001(4) 0.2870(3) 0.5815(3) 0.063(2) Uani 1 1 d .
H81 H 0.4247 0.2653 0.5991 0.076 Uiso 1 1 calc R
C82 C 0.0804(4) 0.4842(4) 0.6568(4) 0.0825(7) Uani 1 1 d U
C83 C 0.0164(4) 0.5691(4) 0.4968(4) 0.0825(7) Uani 1 1 d .
H83 H -0.0021 0.5864 0.4701 0.099 Uiso 1 1 calc R
C84 C 0.1226(4) 0.3663(3) 0.1213(3) 0.068(3) Uani 1 1 d .
H84 H 0.1074 0.3930 0.1063 0.081 Uiso 1 1 calc R
C85 C 0.7677(4) 0.7571(4) 0.6400(4) 0.0825(7) Uani 1 1 d U
H85 H 0.8055 0.7482 0.6368 0.099 Uiso 1 1 calc R
C86 C 0.6604(4) 0.8505(4) 0.5970(4) 0.0825(7) Uani 1 1 d U
H86 H 0.6807 0.8678 0.5772 0.099 Uiso 1 1 calc R
C87 C 0.3341(4) 0.3103(3) 0.5070(3) 0.071(3) Uani 1 1 d .
H87 H 0.3140 0.3033 0.4753 0.085 Uiso 1 1 calc R
C88 C 0.5754(4) 0.8362(3) 0.6335(3) 0.061(2) Uani 1 1 d .
H88 H 0.5382 0.8455 0.6382 0.074 Uiso 1 1 calc R
C89 C -0.0120(4) 0.5189(3) 0.6138(4) 0.0825(7) Uani 1 1 d U
H89 H -0.0510 0.5272 0.6135 0.099 Uiso 1 1 calc R
C90 C 0.1784(5) 0.6871(3) 0.4868(3) 0.0874(16) Uani 1 1 d U
H90 H 0.1953 0.6947 0.5192 0.105 Uiso 1 1 calc R
C91 C 0.3689(5) 0.2770(3) 0.5352(4) 0.083(3) Uani 1 1 d .
H91 H 0.3708 0.2480 0.5223 0.100 Uiso 1 1 calc R
C92 C 0.6053(4) 0.8639(4) 0.6036(4) 0.0825(7) Uani 1 1 d .
H92 H 0.5881 0.8902 0.5889 0.099 Uiso 1 1 calc R
C93 C 0.1142(4) 0.4624(4) 0.6961(4) 0.0825(7) Uani 1 1 d U
H93 H 0.0974 0.4546 0.7234 0.099 Uiso 1 1 calc R
C94 C 0.1729(4) 0.4516(4) 0.6965(4) 0.0825(7) Uani 1 1 d U
H94 H 0.1964 0.4386 0.7241 0.099 Uiso 1 1 calc R
C96 C 0.1061(4) 0.4939(3) 0.6148(3) 0.061(2) Uani 1 1 d .
C97 C 0.0185(4) 0.4958(4) 0.6546(4) 0.0825(7) Uani 1 1 d U
H97 H -0.0005 0.4877 0.6805 0.099 Uiso 1 1 calc R
C98 C 0.1183(3) 0.6132(2) 0.3223(3) 0.051(2) Uani 1 1 d .
H98 H 0.1047 0.6061 0.2891 0.061 Uiso 1 1 calc R
C99 C 0.1040(3) 0.6537(2) 0.3396(2) 0.0281(14) Uani 1 1 d .
C100 C 0.1254(3) 0.6641(2) 0.3897(2) 0.0359(16) Uani 1 1 d .
C101 C 0.1166(5) 0.7078(3) 0.4092(3) 0.0874(16) Uani 1 1 d .
H101 H 0.0923 0.7285 0.3897 0.105 Uiso 1 1 calc R
C102 C 0.1436(5) 0.7199(3) 0.4566(3) 0.0874(16) Uani 1 1 d .
H102 H 0.1391 0.7490 0.4686 0.105 Uiso 1 1 calc R
C103 C 0.0661(3) 0.6857(2) 0.3040(2) 0.0310(15) Uani 1 1 d .
N1 N 0.4016(2) 0.52760(17) 0.46060(19) 0.0321(12) Uani 1 1 d .
N2 N 0.1497(2) 0.22345(17) 0.2174(2) 0.0344(13) Uani 1 1 d .
N3 N 0.3561(2) 0.44808(17) 0.42213(19) 0.0318(12) Uani 1 1 d .
N4 N 0.1079(2) 0.29884(19) 0.1670(2) 0.0361(13) Uani 1 1 d .
N5 N 0.5967(2) 0.79821(19) 0.6552(2) 0.0393(14) Uani 1 1 d .
N6 N 0.6445(2) 0.72423(18) 0.7032(2) 0.0330(12) Uani 1 1 d .
N7 N 0.1036(2) 0.53018(19) 0.5374(2) 0.0394(14) Uani 1 1 d .
N8 N 0.1634(3) 0.4818(2) 0.6133(2) 0.0458(15) Uani 1 1 d .
O1 O 0.25758(19) 0.54192(15) 0.41962(16) 0.0365(11) Uani 1 1 d .
O2 O 0.24780(18) 0.55606(15) 0.57491(16) 0.0363(11) Uani 1 1 d .
O3 O 0.2683(2) 0.45562(16) 0.57391(16) 0.0408(12) Uani 1 1 d .
O4 O 0.1904(2) 0.54086(15) 0.46952(16) 0.0391(11) Uani 1 1 d .
O5 O 0.16073(19) 0.44619(15) 0.49235(16) 0.0370(11) Uani 1 1 d .
O6 O 0.34362(19) 0.45900(16) 0.53208(16) 0.0404(12) Uani 1 1 d .
O7 O 0.31367(19) 0.55452(15) 0.52440(17) 0.0381(11) Uani 1 1 d .
O8 O 0.0909(2) 0.30189(15) 0.27421(17) 0.0437(12) Uani 1 1 d .
O9 O 0.23992(18) 0.44780(14) 0.45620(16) 0.0347(10) Uani 1 1 d .
O10 O 0.50221(18) 0.70173(15) 0.67256(16) 0.0362(11) Uani 1 1 d .
O11 O 0.5078(2) 0.29382(18) 0.66995(18) 0.0514(14) Uani 1 1 d .
O12 O 0.4415(2) 0.29301(17) 0.72037(18) 0.0509(13) Uani 1 1 d .
O13 O 0.0131(2) 0.30193(18) 0.3118(2) 0.0535(14) Uani 1 1 d .
O14 O 0.4365(2) 0.70800(16) 0.72323(17) 0.0415(12) Uani 1 1 d .
O15 O 0.08556(19) 0.69458(16) 0.26539(16) 0.0394(11) Uani 1 1 d .
O16 O 0.02048(19) 0.70083(16) 0.31603(17) 0.0409(12) Uani 1 1 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O15 Mn1 O10 161.61(17) 8_566 .
O15 Mn1 O16 88.61(18) 8_566 7_566
O10 Mn1 O16 85.87(18) . 7_566
O15 Mn1 O14 84.75(19) 8_566 2_656
O10 Mn1 O14 84.62(18) . 2_656
O16 Mn1 O14 127.04(18) 7_566 2_656
O15 Mn1 N6 98.23(18) 8_566 .
O10 Mn1 N6 95.29(18) . .
O16 Mn1 N6 149.94(19) 7_566 .
O14 Mn1 N6 82.87(18) 2_656 .
O15 Mn1 N5 87.1(2) 8_566 .
O10 Mn1 N5 109.28(19) . .
O16 Mn1 N5 81.22(19) 7_566 .
O14 Mn1 N5 150.23(18) 2_656 .
N6 Mn1 N5 70.0(2) . .
O2 Mn2 O5 166.55(17) . .
O2 Mn2 O3 88.07(18) . .
O5 Mn2 O3 89.08(18) . .
O2 Mn2 O4 86.28(18) . .
O5 Mn2 O4 85.22(18) . .
O3 Mn2 O4 128.49(17) . .
O2 Mn2 N7 99.07(19) . .
O5 Mn2 N7 90.02(19) . .
O3 Mn2 N7 149.41(19) . .
O4 Mn2 N7 81.85(19) . .
O2 Mn2 N8 91.9(2) . .
O5 Mn2 N8 100.5(2) . .
O3 Mn2 N8 79.95(19) . .
O4 Mn2 N8 151.33(19) . .
N7 Mn2 N8 70.2(2) . .
O6 Mn3 O1 161.51(18) . .
O6 Mn3 O7 84.43(19) . .
O1 Mn3 O7 85.98(17) . .
O6 Mn3 O9 84.14(17) . .
O1 Mn3 O9 87.74(17) . .
O7 Mn3 O9 122.44(16) . .
O6 Mn3 N1 96.18(18) . .
O1 Mn3 N1 98.46(18) . .
O7 Mn3 N1 83.81(17) . .
O9 Mn3 N1 153.51(17) . .
O6 Mn3 N3 88.50(19) . .
O1 Mn3 N3 106.82(18) . .
O7 Mn3 N3 153.45(17) . .
O9 Mn3 N3 82.01(17) . .
N1 Mn3 N3 71.53(18) . .
O8 Mn4 O11 166.25(19) . 8_455
O8 Mn4 O13 89.8(2) . 2
O11 Mn4 O13 85.3(2) 8_455 2
O8 Mn4 O12 84.1(2) . 7_556
O11 Mn4 O12 88.3(2) 8_455 7_556
O13 Mn4 O12 126.02(19) 2 7_556
O8 Mn4 N2 93.03(19) . .
O11 Mn4 N2 97.36(19) 8_455 .
O13 Mn4 N2 151.67(19) 2 .
O12 Mn4 N2 82.30(18) 7_556 .
O8 Mn4 N4 85.3(2) . .
O11 Mn4 N4 106.5(2) 8_455 .
O13 Mn4 N4 81.24(19) 2 .
O12 Mn4 N4 150.61(18) 7_556 .
N2 Mn4 N4 70.94(19) . .
C74 C1 C2 124.0(6) . .
C74 C1 C6 117.8(6) . .
C2 C1 C6 118.1(5) . .
C46 C2 C1 121.0(5) . .
C46 C2 C11 119.1(5) . .
C1 C2 C11 119.9(5) . .
N1 C3 C14 121.4(6) . .
N1 C3 C8 118.7(6) . .
C14 C3 C8 119.8(6) . .
N2 C5 C51 122.0(6) . .
N2 C5 C22 117.6(5) . .
C51 C5 C22 120.3(6) . .
C26 C6 C27 123.0(6) . .
C26 C6 C1 118.4(6) . .
C27 C6 C1 118.5(6) . .
C28 C7 C35 120.6(6) . .
C28 C7 C17 118.0(6) . .
C35 C7 C17 121.4(6) . .
N3 C8 C37 122.7(6) . .
N3 C8 C3 116.6(5) . .
C37 C8 C3 120.6(6) . .
C61 C9 C16 119.2(6) . .
C61 C9 C29 120.9(6) . .
C16 C9 C29 119.9(6) . .
O7 C11 O2 126.4(6) . .
O7 C11 C2 114.8(5) . .
O2 C11 C2 118.9(5) . .
C43 C12 C20 118.4(6) . .
C43 C12 C72 120.0(6) . .
C20 C12 C72 121.6(6) . .
N1 C13 C30 123.1(7) . .
N1 C13 H13 118.4 . .
C30 C13 H13 118.4 . .
C54 C14 C78 124.0(7) . .
C54 C14 C3 118.2(6) . .
C78 C14 C3 117.8(7) . .
C18 C15 C48 122.1(6) . .
C18 C15 H15 118.9 . .
C48 C15 H15 118.9 . .
C20 C16 C9 119.6(6) . .
C20 C16 C71 119.0(6) . .
C9 C16 C71 121.3(6) . .
O4 C17 O1 125.7(6) . .
O4 C17 C7 116.2(6) . .
O1 C17 C7 118.0(6) . .
C15 C18 C42 118.7(5) . .
C15 C18 C31 118.8(6) . .
C42 C18 C31 122.4(5) . .
C16 C20 C81 118.9(7) . .
C16 C20 C12 119.9(6) . .
C81 C20 C12 121.2(6) . .
O14 C21 O10 127.6(6) . .
O14 C21 C27 116.8(5) . .
O10 C21 C27 115.5(6) . .
N4 C22 C34 123.2(7) . .
N4 C22 C5 117.8(6) . .
C34 C22 C5 119.0(6) . .
C48 C23 C33 120.3(6) . .
C48 C23 C59 117.5(6) . .
C33 C23 C59 122.2(6) . .
C67 C26 C6 121.4(6) . .
C67 C26 H26 119.3 . .
C6 C26 H26 119.3 . .
C32 C27 C6 120.1(6) . .
C32 C27 C21 118.5(6) . .
C6 C27 C21 121.3(5) . .
C7 C28 C98 118.9(7) . .
C7 C28 H28 120.5 . .
C98 C28 H28 120.5 . .
O3 C29 O6 125.6(6) . .
O3 C29 C9 120.0(6) . .
O6 C29 C9 114.3(6) . .
C54 C30 C13 119.0(7) . .
C54 C30 H30 120.5 . .
C13 C30 H30 120.5 . .
O5 C31 O9 126.5(5) . .
O5 C31 C18 117.0(5) . .
O9 C31 C18 116.4(5) . .
C27 C32 C46 120.9(6) . .
C27 C32 H32 119.5 . .
C46 C32 H32 119.5 . .
C42 C33 C23 118.8(6) . .
C42 C33 C73 118.7(6) . .
C23 C33 C73 122.5(6) . .
C79 C34 C22 116.8(7) . .
C79 C34 C47 124.9(8) . .
C22 C34 C47 118.2(7) . .
C7 C35 C100 119.1(6) . .
C7 C35 C75 120.7(6) . .
C100 C35 C75 120.1(7) . .
N2 C36 C57 123.4(7) . .
N2 C36 H36 118.3 . .
C57 C36 H36 118.3 . .
C8 C37 C45 118.3(6) . .
C8 C37 C53 118.2(6) . .
C45 C37 C53 123.4(6) . .
C57 C38 C51 120.0(7) . .
C57 C38 H38 120.0 . .
C51 C38 H38 120.0 . .
N6 C39 C49 122.6(7) . .
N6 C39 C41 116.7(6) . .
C49 C39 C41 120.7(7) . .
N5 C41 C69 123.8(7) . .
N5 C41 C39 117.3(6) . .
C69 C41 C39 118.8(7) . .
C33 C42 C52 118.4(6) . .
C33 C42 C18 119.0(6) . .
C52 C42 C18 122.5(6) . .
C12 C43 C61 122.5(6) . .
C12 C43 H43 118.8 . .
C61 C43 H43 118.8 . .
N6 C44 C62 122.9(8) . .
N6 C44 H44 118.6 . .
C62 C44 H44 118.6 . .
C65 C45 C37 118.8(7) . .
C65 C45 H45 120.6 . .
C37 C45 H45 120.6 . .
C2 C46 C32 121.2(6) . .
C2 C46 H46 119.4 . .
C32 C46 H46 119.4 . .
C63 C47 C34 121.7(7) . .
C63 C47 H47 119.1 . .
C34 C47 H47 119.1 . .
C23 C48 C15 120.9(6) . .
C23 C48 H48 119.5 . .
C15 C48 H48 119.5 . .
C68 C49 C85 124.3(9) . .
C68 C49 C39 117.6(9) . .
C85 C49 C39 118.0(9) . .
N7 C50 C96 118.9(7) . .
N7 C50 C70 122.6(7) . .
C96 C50 C70 118.5(8) . .
C38 C51 C63 122.1(7) . .
C38 C51 C5 118.3(6) . .
C63 C51 C5 119.7(7) . .
C60 C52 C42 120.7(7) . .
C60 C52 H52 119.6 . .
C42 C52 H52 119.6 . .
C78 C53 C37 120.9(6) . .
C78 C53 H53 119.5 . .
C37 C53 H53 119.5 . .
C30 C54 C14 119.8(6) . .
C30 C54 H54 120.1 . .
C14 C54 H54 120.1 . .
N7 C55 C83 123.6(8) . .
N7 C55 H55 118.2 . .
C83 C55 H55 118.2 . .
N3 C56 C65 122.4(6) . .
N3 C56 H56 118.8 . .
C65 C56 H56 118.8 . .
C38 C57 C36 118.7(7) . .
C38 C57 H57 120.7 . .
C36 C57 H57 120.7 . .
N4 C58 C84 123.1(7) . .
N4 C58 H58 118.5 . .
C84 C58 H58 118.5 . .
O13 C59 O8 127.3(6) . .
O13 C59 C23 117.9(6) . .
O8 C59 C23 114.6(6) . .
C52 C60 C76 121.8(8) . .
C52 C60 H60 119.1 . .
C76 C60 H60 119.1 . .
C9 C61 C43 120.3(6) . .
C9 C61 H61 119.9 . .
C43 C61 H61 119.9 . .
C68 C62 C44 118.1(9) . .
C68 C62 H62 121.0 . .
C44 C62 H62 121.0 . .
C47 C63 C51 121.1(8) . .
C47 C63 H63 119.5 . .
C51 C63 H63 119.5 . .
C74 C64 C67 121.1(7) . .
C74 C64 H64 119.4 . .
C67 C64 H64 119.4 . .
C45 C65 C56 120.3(7) . .
C45 C65 H65 119.8 . .
C56 C65 H65 119.8 . .
C83 C66 C70 122.6(9) . .
C83 C66 H66 118.7 . .
C70 C66 H66 118.7 . .
C26 C67 C64 120.1(7) . .
C26 C67 H67 120.0 . .
C64 C67 H67 120.0 . .
C62 C68 C49 121.6(10) . .
C62 C68 H68 119.2 . .
C49 C68 H68 119.2 . .
C86 C69 C77 125.6(9) . .
C86 C69 C41 116.1(8) . .
C77 C69 C41 118.3(9) . .
C66 C70 C89 125.3(9) . .
C66 C70 C50 115.0(9) . .
C89 C70 C50 119.3(9) . .
C87 C71 C16 120.9(7) . .
C87 C71 H71 119.6 . .
C16 C71 H71 119.6 . .
O11 C72 O12 129.2(6) . .
O11 C72 C12 118.3(6) . .
O12 C72 C12 112.4(6) . .
C76 C73 C33 121.6(7) . .
C76 C73 H73 119.2 . .
C33 C73 H73 119.2 . .
C64 C74 C1 121.1(7) . .
C64 C74 H74 119.4 . .
C1 C74 H74 119.4 . .
C90 C75 C35 120.1(8) . .
C90 C75 H75 120.0 . .
C35 C75 H75 120.0 . .
C73 C76 C60 118.8(7) . .
C73 C76 H76 120.6 . .
C60 C76 H76 120.6 . .
C85 C77 C69 123.1(10) . .
C85 C77 H77 118.4 . .
C69 C77 H77 118.4 . .
C53 C78 C14 122.6(7) . .
C53 C78 H78 118.7 . .
C14 C78 H78 118.7 . .
C84 C79 C34 121.0(7) . .
C84 C79 H79 119.5 . .
C34 C79 H79 119.5 . .
N8 C80 C94 123.6(9) . .
N8 C80 H80 118.2 . .
C94 C80 H80 118.2 . .
C91 C81 C20 120.0(7) . .
C91 C81 H81 120.0 . .
C20 C81 H81 120.0 . .
C93 C82 C96 118.1(9) . .
C93 C82 C97 123.8(9) . .
C96 C82 C97 118.0(9) . .
C66 C83 C55 118.0(10) . .
C66 C83 H83 121.0 . .
C55 C83 H83 121.0 . .
C79 C84 C58 118.1(8) . .
C79 C84 H84 120.9 . .
C58 C84 H84 120.9 . .
C77 C85 C49 121.0(9) . .
C77 C85 H85 119.5 . .
C49 C85 H85 119.5 . .
C92 C86 C69 121.1(10) . .
C92 C86 H86 119.5 . .
C69 C86 H86 119.5 . .
C71 C87 C91 120.4(8) . .
C71 C87 H87 119.8 . .
C91 C87 H87 119.8 . .
N5 C88 C92 124.4(8) . .
N5 C88 H88 117.8 . .
C92 C88 H88 117.8 . .
C97 C89 C70 122.2(9) . .
C97 C89 H89 118.9 . .
C70 C89 H89 118.9 . .
C75 C90 C102 121.6(8) . .
C75 C90 H90 119.2 . .
C102 C90 H90 119.2 . .
C81 C91 C87 120.7(8) . .
C81 C91 H91 119.7 . .
C87 C91 H91 119.7 . .
C86 C92 C88 117.9(10) . .
C86 C92 H92 121.1 . .
C88 C92 H92 121.1 . .
C82 C93 C94 121.9(10) . .
C82 C93 H93 119.1 . .
C94 C93 H93 119.1 . .
C93 C94 C80 116.9(10) . .
C93 C94 H94 121.5 . .
C80 C94 H94 121.5 . .
N8 C96 C82 121.2(8) . .
N8 C96 C50 117.0(7) . .
C82 C96 C50 121.8(8) . .
C89 C97 C82 119.8(9) . .
C89 C97 H97 120.1 . .
C82 C97 H97 120.1 . .
C99 C98 C28 122.7(6) . .
C99 C98 H98 118.6 . .
C28 C98 H98 118.6 . .
C98 C99 C100 118.0(6) . .
C98 C99 C103 118.3(6) . .
C100 C99 C103 123.7(6) . .
C99 C100 C35 120.5(6) . .
C99 C100 C101 120.9(6) . .
C35 C100 C101 118.2(6) . .
C102 C101 C100 121.1(8) . .
C102 C101 H101 119.4 . .
C100 C101 H101 119.4 . .
C101 C102 C90 118.8(8) . .
C101 C102 H102 120.6 . .
C90 C102 H102 120.6 . .
O16 C103 O15 126.9(6) . .
O16 C103 C99 118.1(6) . .
O15 C103 C99 115.0(6) . .
C13 N1 C3 118.5(6) . .
C13 N1 Mn3 124.6(5) . .
C3 N1 Mn3 116.7(4) . .
C36 N2 C5 117.6(6) . .
C36 N2 Mn4 125.3(5) . .
C5 N2 Mn4 116.7(4) . .
C56 N3 C8 117.4(5) . .
C56 N3 Mn3 125.7(4) . .
C8 N3 Mn3 116.1(4) . .
C58 N4 C22 117.6(6) . .
C58 N4 Mn4 125.1(5) . .
C22 N4 Mn4 116.5(4) . .
C88 N5 C41 116.7(6) . .
C88 N5 Mn1 126.0(5) . .
C41 N5 Mn1 116.8(5) . .
C44 N6 C39 117.2(6) . .
C44 N6 Mn1 123.8(5) . .
C39 N6 Mn1 118.9(4) . .
C50 N7 C55 118.1(6) . .
C50 N7 Mn2 117.7(5) . .
C55 N7 Mn2 124.0(5) . .
C80 N8 C96 118.2(7) . .
C80 N8 Mn2 126.2(5) . .
C96 N8 Mn2 115.6(5) . .
C17 O1 Mn3 116.0(4) . .
C11 O2 Mn2 120.6(4) . .
C29 O3 Mn2 137.1(4) . .
C17 O4 Mn2 152.7(4) . .
C31 O5 Mn2 115.1(4) . .
C29 O6 Mn3 130.6(4) . .
C11 O7 Mn3 144.4(4) . .
C59 O8 Mn4 123.3(4) . .
C31 O9 Mn3 149.3(4) . .
C21 O10 Mn1 116.4(4) . .
C72 O11 Mn4 113.8(4) . 8_556
C72 O12 Mn4 150.2(5) . 7_556
C59 O13 Mn4 142.9(5) . 2
C21 O14 Mn1 151.0(4) . 2_656
C103 O15 Mn1 127.3(4) . 8_465
C103 O16 Mn1 140.9(4) . 7_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O15 2.122(4) 8_566
Mn1 O10 2.146(4) .
Mn1 O16 2.180(4) 7_566
Mn1 O14 2.244(4) 2_656
Mn1 N6 2.324(5) .
Mn1 N5 2.348(5) .
Mn2 O2 2.129(4) .
Mn2 O5 2.145(4) .
Mn2 O3 2.187(4) .
Mn2 O4 2.238(4) .
Mn2 N7 2.319(5) .
Mn2 N8 2.359(6) .
Mn3 O6 2.093(4) .
Mn3 O1 2.111(4) .
Mn3 O7 2.219(4) .
Mn3 O9 2.221(4) .
Mn3 N1 2.291(5) .
Mn3 N3 2.336(5) .
Mn4 O8 2.126(4) .
Mn4 O11 2.127(5) 8_455
Mn4 O13 2.186(5) 2
Mn4 O12 2.211(5) 7_556
Mn4 N2 2.310(5) .
Mn4 N4 2.345(5) .
C1 C74 1.422(9) .
C1 C2 1.423(8) .
C1 C6 1.446(8) .
C2 C46 1.352(8) .
C2 C11 1.528(8) .
C3 N1 1.371(8) .
C3 C14 1.422(9) .
C3 C8 1.429(9) .
C5 N2 1.371(8) .
C5 C51 1.410(9) .
C5 C22 1.439(9) .
C6 C26 1.418(9) .
C6 C27 1.434(9) .
C7 C28 1.352(9) .
C7 C35 1.406(9) .
C7 C17 1.520(8) .
C8 N3 1.374(8) .
C8 C37 1.387(8) .
C9 C61 1.370(9) .
C9 C16 1.417(9) .
C9 C29 1.492(8) .
C11 O7 1.249(7) .
C11 O2 1.253(7) .
C12 C43 1.345(10) .
C12 C20 1.430(9) .
C12 C72 1.531(9) .
C13 N1 1.328(8) .
C13 C30 1.411(9) .
C13 H13 0.9300 .
C14 C54 1.402(10) .
C14 C78 1.418(10) .
C15 C18 1.369(8) .
C15 C48 1.377(8) .
C15 H15 0.9300 .
C16 C20 1.410(8) .
C16 C71 1.427(9) .
C17 O4 1.250(7) .
C17 O1 1.271(8) .
C18 C42 1.447(9) .
C18 C31 1.526(7) .
C20 C81 1.427(10) .
C21 O14 1.235(7) .
C21 O10 1.262(7) .
C21 C27 1.531(8) .
C22 N4 1.341(8) .
C22 C34 1.420(9) .
C23 C48 1.357(9) .
C23 C33 1.433(9) .
C23 C59 1.543(8) .
C26 C67 1.356(10) .
C26 H26 0.9300 .
C27 C32 1.363(8) .
C28 C98 1.427(9) .
C28 H28 0.9300 .
C29 O3 1.256(7) .
C29 O6 1.273(8) .
C30 C54 1.365(10) .
C30 H30 0.9300 .
C31 O5 1.243(7) .
C31 O9 1.254(7) .
C32 C46 1.400(8) .
C32 H32 0.9300 .
C33 C42 1.409(8) .
C33 C73 1.436(9) .
C34 C79 1.374(11) .
C34 C47 1.454(11) .
C35 C100 1.411(8) .
C35 C75 1.424(10) .
C36 N2 1.326(8) .
C36 C57 1.419(9) .
C36 H36 0.9300 .
C37 C45 1.415(10) .
C37 C53 1.452(9) .
C38 C57 1.355(11) .
C38 C51 1.398(10) .
C38 H38 0.9300 .
C39 N6 1.352(8) .
C39 C49 1.436(11) .
C39 C41 1.441(10) .
C41 N5 1.375(9) .
C41 C69 1.428(12) .
C42 C52 1.428(9) .
C43 C61 1.408(9) .
C43 H43 0.9300 .
C44 N6 1.341(9) .
C44 C62 1.430(11) .
C44 H44 0.9300 .
C45 C65 1.345(10) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C63 1.346(12) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C68 1.356(13) .
C49 C85 1.427(13) .
C50 N7 1.330(9) .
C50 C96 1.419(11) .
C50 C70 1.453(11) .
C51 C63 1.410(11) .
C52 C60 1.357(10) .
C52 H52 0.9300 .
C53 C78 1.333(10) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 N7 1.335(9) .
C55 C83 1.397(11) .
C55 H55 0.9300 .
C56 N3 1.333(8) .
C56 C65 1.411(9) .
C56 H56 0.9300 .
C57 H57 0.9300 .
C58 N4 1.340(8) .
C58 C84 1.398(10) .
C58 H58 0.9300 .
C59 O13 1.230(8) .
C59 O8 1.252(7) .
C60 C76 1.405(10) .
C60 H60 0.9300 .
C61 H61 0.9300 .
C62 C68 1.352(12) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 C74 1.355(10) .
C64 C67 1.403(11) .
C64 H64 0.9300 .
C65 H65 0.9300 .
C66 C83 1.334(12) .
C66 C70 1.395(13) .
C66 H66 0.9300 .
C67 H67 0.9300 .
C68 H68 0.9300 .
C69 C86 1.405(13) .
C69 C77 1.425(12) .
C70 C89 1.399(12) .
C71 C87 1.352(10) .
C71 H71 0.9300 .
C72 O11 1.239(8) .
C72 O12 1.240(8) .
C73 C76 1.366(11) .
C73 H73 0.9300 .
C74 H74 0.9300 .
C75 C90 1.346(11) .
C75 H75 0.9300 .
C76 H76 0.9300 .
C77 C85 1.348(13) .
C77 H77 0.9300 .
C78 H78 0.9300 .
C79 C84 1.372(12) .
C79 H79 0.9300 .
C80 N8 1.350(9) .
C80 C94 1.397(11) .
C80 H80 0.9300 .
C81 C91 1.375(12) .
C81 H81 0.9300 .
C82 C93 1.372(13) .
C82 C96 1.414(12) .
C82 C97 1.459(12) .
C83 H83 0.9300 .
C84 H84 0.9300 .
C85 H85 0.9300 .
C86 C92 1.375(12) .
C86 H86 0.9300 .
C87 C91 1.407(12) .
C87 H87 0.9300 .
C88 N5 1.322(9) .
C88 C92 1.421(11) .
C88 H88 0.9300 .
C89 C97 1.389(12) .
C89 H89 0.9300 .
C90 C102 1.423(11) .
C90 H90 0.9300 .
C91 H91 0.9300 .
C92 H92 0.9300 .
C93 C94 1.389(12) .
C93 H93 0.9300 .
C94 H94 0.9300 .
C96 N8 1.379(9) .
C97 H97 0.9300 .
C98 C99 1.350(9) .
C98 H98 0.9300 .
C99 C100 1.407(8) .
C99 C103 1.514(8) .
C100 C101 1.423(10) .
C101 C102 1.384(11) .
C101 H101 0.9300 .
C102 H102 0.9300 .
C103 O16 1.241(7) .
C103 O15 1.250(8) .
O11 Mn4 2.127(5) 8_556
O12 Mn4 2.211(5) 7_556
O13 Mn4 2.186(5) 2
O14 Mn1 2.244(4) 2_656
O15 Mn1 2.122(4) 8_465
O16 Mn1 2.180(4) 7_566
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 0.500 0.338 -0.250 758 197 ' '
2 0.000 0.162 0.250 758 195 ' '
3 0.704 0.187 0.006 10 2 ' '
4 0.796 0.313 -0.006 10 2 ' '
5 0.000 0.838 -0.250 758 197 ' '
6 0.500 0.662 0.250 758 195 ' '
7 0.204 0.687 0.006 10 2 ' '
8 0.296 0.813 -0.006 10 2 ' '
9 0.791 0.297 0.057 7 1 ' '
10 0.291 0.797 0.057 7 1 ' '
11 0.462 0.088 0.109 9 2 ' '
12 0.962 0.588 0.109 9 2 ' '
13 0.000 0.426 0.250 43 11 ' '
14 0.500 0.926 0.250 43 11 ' '
15 0.500 0.095 0.250 33 8 ' '
16 0.000 0.595 0.250 33 8 ' '
17 0.538 0.088 0.391 9 2 ' '
18 0.038 0.588 0.391 9 2 ' '
19 0.208 0.299 0.451 8 2 ' '
20 0.708 0.799 0.451 8 2 ' '
21 0.296 0.187 0.494 9 2 ' '
22 0.796 0.687 0.494 9 2 ' '
23 0.204 0.315 0.512 8 2 ' '
24 0.704 0.815 0.512 8 2 ' '
25 0.291 0.203 0.557 7 1 ' '
26 0.791 0.703 0.557 7 1 ' '
27 0.962 0.412 0.609 9 2 ' '
28 0.462 0.912 0.609 9 2 ' '
29 0.500 0.073 0.750 43 11 ' '
30 0.000 0.573 0.750 43 11 ' '
31 0.000 0.405 0.750 33 8 ' '
32 0.500 0.905 0.750 33 8 ' '
33 0.038 0.412 0.891 9 2 ' '
34 0.538 0.912 0.891 9 2 ' '
35 0.709 0.203 0.943 7 1 ' '
36 0.209 0.703 0.943 7 1 ' '
