#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:00:46 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/89/1548916.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_1548916
loop_
_publ_author_name
'Yamamoto, S.'
'Pirillo, J.'
'Hijikata, Y.'
'Zhang, Z.'
'Awaga, K.'
_publ_section_title
;
 Nanopore-induced host-guest charge transfer phenomena in a metal-organic
 framework.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              3282
_journal_page_last               3289
_journal_paper_doi               10.1039/c7sc05390h
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C100 H17.5 Mn3.5 N10 O24'
_chemical_formula_sum            'C100 H17.5 Mn3.5 N10 O24'
_chemical_formula_weight         1952.71
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-12-19 deposited with the CCDC.
2018-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                100.9130
_cell_angle_beta                 106.7800
_cell_angle_gamma                100.1190
_cell_formula_units_Z            2
_cell_length_a                   14.6390
_cell_length_b                   16.7430
_cell_length_c                   20.5510
_cell_measurement_temperature    123
_cell_volume                     4591.028
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'synchrotron radiation'
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            88344
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        26.744
_diffrn_reflns_theta_max         32.247
_diffrn_reflns_theta_min         1.129
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2223.00
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Crystal sponge'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1215
_refine_ls_number_reflns         23143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1802P)²+2.4223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2574
_refine_ls_wR_factor_ref         0.2772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16467
_reflns_number_total             23143
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c7sc05390h2.cif
_cod_data_source_block           Template
_cod_depositor_comments
'Adding full bibliography for 1548915--1548916.cif.'
_cod_original_cell_volume        4591.0276
_cod_database_code               1548916
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
MN1 Mn 0.500000 1.000000 0.500000 0.04001(18) Uani 1 2 d S . P
MN2 Mn 0.35226(3) 0.92837(3) 0.32198(3) 0.03798(14) Uani 1 1 d . . .
MN3 Mn 0.45183(4) 0.77751(3) 0.26617(3) 0.04003(14) Uani 1 1 d . . .
MN4 Mn 0.51851(5) 0.61434(4) 0.16164(3) 0.05141(17) Uani 1 1 d . . .
O1 O 0.2112(2) 0.8597(2) 0.22739(15) 0.0608(8) Uani 1 1 d . . .
O2 O 0.35549(17) 0.85298(17) 0.21843(13) 0.0460(6) Uani 1 1 d . . .
O3 O -0.0790(2) 0.6354(2) 0.05230(14) 0.0561(7) Uani 1 1 d . . .
O4 O 0.1442(2) 0.5698(3) -0.10837(18) 0.0762(10) Uani 1 1 d . . .
O5 O 0.5256(2) 0.75717(17) 0.18938(13) 0.0480(6) Uani 1 1 d . . .
O6 O 0.5490(4) 1.1430(2) 0.10110(17) 0.0861(13) Uani 1 1 d . . .
O7 O 0.5133(2) 0.69672(18) 0.08162(15) 0.0568(7) Uani 1 1 d . . .
O8 O -0.44538(17) 0.89702(16) 0.31921(12) 0.0427(5) Uani 1 1 d . . .
O9 O -0.49153(15) 0.98854(15) 0.38926(12) 0.0394(5) Uani 1 1 d . . .
O10 O 0.36990(17) 1.04017(19) 0.47453(15) 0.0540(7) Uani 1 1 d . . .
O11 O 0.25952(18) 0.9496(2) 0.37869(15) 0.0557(7) Uani 1 1 d . . .
O12 O -0.3343(2) 0.32923(18) -0.20890(14) 0.0563(7) Uani 1 1 d . . .
O13 O -0.3631(2) 0.4165(2) -0.12401(15) 0.0605(7) Uani 1 1 d . . .
O14 O 0.6734(3) 0.6421(3) 0.1866(3) 0.0933(13) Uani 1 1 d . . .
O15 O 0.5046(6) 0.4983(3) 0.0929(3) 0.143(3) Uani 1 1 d . . .
O16 O 0.4753(3) 0.4142(2) 0.74075(16) 0.0744(10) Uani 1 1 d . . .
O17 O 0.2691(3) 0.4050(2) 0.36872(17) 0.0830(12) Uani 1 1 d . . .
O18 O 0.4679(3) 0.6450(2) 0.60720(16) 0.0813(11) Uani 1 1 d . . .
O19 O 0.38096(18) 0.81408(16) 0.34982(12) 0.0434(5) Uani 1 1 d . . .
O20 O 0.42913(18) 0.86426(17) 0.46623(13) 0.0474(6) Uani 1 1 d . . .
O21 O 0.4644(2) 0.28850(19) 0.67337(15) 0.0577(7) Uani 1 1 d . . .
O22 O -0.0943(2) 0.9177(2) 0.35444(19) 0.0708(10) Uani 1 1 d . . .
O23 O 0.3557(4) 1.0397(3) 0.2878(3) 0.1065(17) Uani 1 1 d . . .
O24 O -0.0024(2) 1.2269(2) 0.5255(2) 0.0743(11) Uani 1 1 d . . .
N1 N -0.0071(6) 0.2918(4) 0.1469(3) 0.1015(18) Uani 1 1 d . . .
N2 N -0.1341(7) -0.1259(7) 0.1594(6) 0.167(4) Uani 1 1 d . . .
N3 N -0.0184(7) 0.1937(7) 0.3558(6) 0.155(3) Uani 1 1 d . . .
N4 N 0.1233(17) 0.4720(16) 0.4567(13) 0.300(9) Uiso 1 1 d . . .
N5 N 0.8364(7) 0.6744(10) 0.2441(6) 0.259(9) Uani 1 1 d . . .
N6 N 0.1938(7) -0.0091(11) 0.0217(6) 0.218(6) Uani 1 1 d . . .
N7 N 0.1150(14) 0.5463(14) 0.4346(11) 0.258(7) Uiso 1 1 d . . .
N8 N 0.2805(13) 0.6131(13) 0.7372(9) 0.268(8) Uani 1 1 d . . .
N42 N 0.3562(6) 0.3339(5) 0.0932(7) 0.205(6) Uani 1 1 d . . .
N159 N 0.2667(11) 1.1434(5) 0.2649(6) 0.210(6) Uani 1 1 d . . .
C1 C -0.2497(2) 0.9808(2) 0.37912(19) 0.0464(8) Uani 1 1 d . . .
H1 H -0.265597 0.927606 0.349018 0.056 Uiso 1 1 calc R U .
C2 C -0.1512(2) 1.0273(3) 0.4089(2) 0.0468(8) Uani 1 1 d . . .
C3 C -0.1275(2) 1.1066(3) 0.4540(2) 0.0484(8) Uani 1 1 d . . .
C4 C -0.2011(3) 1.1408(3) 0.4687(2) 0.0523(9) Uani 1 1 d . . .
H4 H -0.185388 1.194261 0.498284 0.063 Uiso 1 1 calc R U .
C5 C -0.2986(2) 1.0949(2) 0.4389(2) 0.0461(8) Uani 1 1 d . . .
H5 H -0.348005 1.118145 0.448535 0.055 Uiso 1 1 calc R U .
C6 C -0.3231(2) 1.0145(2) 0.39485(17) 0.0410(7) Uani 1 1 d . . .
C7 C -0.0219(3) 1.1564(3) 0.4883(2) 0.0554(10) Uani 1 1 d . . .
C8 C 0.2136(3) 0.7749(3) 0.12018(19) 0.0493(8) Uani 1 1 d . . .
C9 C 0.2610(3) 0.8330(3) 0.19265(19) 0.0479(8) Uani 1 1 d . . .
C10 C 0.1146(3) 0.7319(2) 0.09833(18) 0.0469(8) Uani 1 1 d . . .
H10 H 0.076687 0.742925 0.126735 0.056 Uiso 1 1 calc R U .
C11 C 0.0732(2) 0.6727(2) 0.03402(18) 0.0441(7) Uani 1 1 d . . .
C12 C 0.1300(3) 0.6566(3) -0.00884(19) 0.0498(9) Uani 1 1 d . . .
C13 C 0.2278(3) 0.7031(3) 0.0124(2) 0.0605(11) Uani 1 1 d . . .
H13 H 0.265169 0.694909 -0.016879 0.073 Uiso 1 1 calc R U .
C14 C 0.2683(3) 0.7611(3) 0.0767(2) 0.0579(10) Uani 1 1 d . . .
H14 H 0.333536 0.791179 0.090948 0.069 Uiso 1 1 calc R U .
C15 C 0.0908(3) 0.5879(3) -0.0745(2) 0.0538(9) Uani 1 1 d . . .
C16 C -0.0111(3) 0.5392(3) -0.09467(19) 0.0484(8) Uani 1 1 d . . .
C17 C -0.0697(3) 0.5559(2) -0.05312(18) 0.0453(8) Uani 1 1 d . . .
C18 C -0.0303(3) 0.6228(2) 0.01427(18) 0.0466(8) Uani 1 1 d . . .
C19 C -0.1668(3) 0.5083(2) -0.07377(19) 0.0479(8) Uani 1 1 d . . .
H19 H -0.206129 0.520401 -0.046677 0.058 Uiso 1 1 calc R U .
C20 C -0.2046(3) 0.4433(2) -0.1345(2) 0.0499(8) Uani 1 1 d . . .
C21 C -0.1446(3) 0.4257(3) -0.1746(2) 0.0534(9) Uani 1 1 d . . .
H21 H -0.169032 0.381370 -0.214802 0.064 Uiso 1 1 calc R U .
C22 C -0.0492(3) 0.4737(3) -0.1552(2) 0.0546(9) Uani 1 1 d . . .
H22 H -0.010463 0.461940 -0.182818 0.066 Uiso 1 1 calc R U .
C23 C 0.5270(4) 1.0778(3) 0.0552(2) 0.0565(10) Uani 1 1 d . . .
C24 C 0.5247(3) 0.9968(3) 0.07259(19) 0.0494(8) Uani 1 1 d . . .
C25 C 0.5473(3) 0.9927(3) 0.1429(2) 0.0550(9) Uani 1 1 d . . .
H25 H 0.564097 1.041808 0.178304 0.066 Uiso 1 1 calc R U .
C26 C 0.5449(3) 0.9170(3) 0.1603(2) 0.0517(9) Uani 1 1 d . . .
H26 H 0.559246 0.915475 0.207157 0.062 Uiso 1 1 calc R U .
C27 C 0.5212(3) 0.8428(3) 0.10847(19) 0.0458(8) Uani 1 1 d . . .
C28 C 0.4982(3) 0.8450(3) 0.03788(19) 0.0479(8) Uani 1 1 d . . .
H28 H 0.482098 0.795652 0.002863 0.058 Uiso 1 1 calc R U .
C29 C 0.5196(3) 0.7602(3) 0.12645(18) 0.0457(8) Uani 1 1 d . . .
C30 C 0.4996(3) 0.9215(3) 0.02040(19) 0.0483(8) Uani 1 1 d . . .
C31 C -0.4281(2) 0.9618(2) 0.36549(16) 0.0376(6) Uani 1 1 d . . .
C32 C 0.1048(2) 1.0005(3) 0.4154(2) 0.0510(9) Uani 1 1 d . . .
H32 H 0.088013 0.948341 0.383675 0.061 Uiso 1 1 calc R U .
C33 C 0.2026(2) 1.0421(3) 0.4484(2) 0.0496(9) Uani 1 1 d . . .
C34 C 0.2264(3) 1.1196(3) 0.4981(3) 0.0631(12) Uani 1 1 d . . .
H34 H 0.292098 1.146486 0.522939 0.076 Uiso 1 1 calc R U .
C35 C 0.1530(3) 1.1563(3) 0.5103(3) 0.0670(13) Uani 1 1 d . . .
H35 H 0.169604 1.208450 0.542084 0.080 Uiso 1 1 calc R U .
C36 C 0.0548(3) 1.1154(3) 0.4752(2) 0.0534(10) Uani 1 1 d . . .
C37 C 0.0312(2) 1.0363(2) 0.42915(19) 0.0478(8) Uani 1 1 d . . .
C38 C 0.2839(2) 1.0079(3) 0.4334(2) 0.0474(8) Uani 1 1 d . . .
C39 C -0.3087(3) 0.3925(3) -0.1574(2) 0.0520(9) Uani 1 1 d . . .
C40 C 0.3451(4) 0.3546(3) 0.4915(3) 0.0727(14) Uani 1 1 d . . .
H40 H 0.313527 0.312528 0.450080 0.087 Uiso 1 1 calc R U .
C41 C 0.3556(4) 0.4373(3) 0.4907(2) 0.0624(11) Uani 1 1 d . . .
C42 C 0.1973(11) 0.6142(12) 0.5506(10) 0.186(6) Uani 1 1 d . . .
H42 H 0.193472 0.651979 0.522564 0.223 Uiso 1 1 calc R U .
C43 C 0.4048(4) 0.5001(3) 0.5523(2) 0.0587(10) Uani 1 1 d . . .
C44 C 0.4233(4) 0.5909(3) 0.5526(2) 0.0616(11) Uani 1 1 d . . .
C45 C 0.3878(3) 0.6133(3) 0.48451(19) 0.0540(9) Uani 1 1 d . . .
C46 C 0.3361(3) 0.5492(3) 0.4222(2) 0.0566(10) Uani 1 1 d . . .
C47 C 0.3037(3) 0.5707(3) 0.3585(2) 0.0563(9) Uani 1 1 d . . .
H47 H 0.268855 0.528984 0.317411 0.068 Uiso 1 1 calc R U .
C48 C 0.4062(3) 0.6959(3) 0.4818(2) 0.0509(8) Uani 1 1 d . . .
H48 H 0.439366 0.738072 0.522873 0.061 Uiso 1 1 calc R U .
C49 C 0.3752(3) 0.7166(2) 0.41747(19) 0.0469(8) Uani 1 1 d . . .
C50 C 0.3231(3) 0.6524(3) 0.3564(2) 0.0517(9) Uani 1 1 d . . .
H50 H 0.301268 0.665911 0.313611 0.062 Uiso 1 1 calc R U .
C51 C 0.3992(2) 0.8067(2) 0.41239(16) 0.0377(6) Uani 1 1 d . . .
C52 C 0.4593(4) 0.3640(3) 0.6836(2) 0.0589(10) Uani 1 1 d . . .
C53 C 0.4280(4) 0.3943(3) 0.6177(2) 0.0569(10) Uani 1 1 d . . .
C54 C 0.7446(11) 0.6758(8) 0.2378(7) 0.162(4) Uani 1 1 d . . .
C55 C -0.0731(3) 0.9873(3) 0.3931(2) 0.0545(10) Uani 1 1 d . . .
C56 C 0.2678(6) 0.3200(4) 0.1104(6) 0.127(3) Uani 1 1 d . . .
C57 C 0.2567(7) 0.3653(5) 0.1735(5) 0.139(4) Uani 1 1 d . . .
H57 H 0.311907 0.402288 0.207845 0.167 Uiso 1 1 calc R U .
C58 C 0.1715(6) 0.3564(4) 0.1845(3) 0.098(2) Uani 1 1 d . . .
H58 H 0.167667 0.389864 0.224826 0.117 Uiso 1 1 calc R U .
C59 C 0.0877(6) 0.2987(4) 0.1377(3) 0.0898(19) Uani 1 1 d . . .
C60 C 0.0962(5) 0.2495(4) 0.0786(3) 0.0859(17) Uani 1 1 d . . .
H60 H 0.042295 0.207878 0.047496 0.103 Uiso 1 1 calc R U .
C61 C 0.1855(6) 0.2621(4) 0.0656(4) 0.101(2) Uani 1 1 d . . .
H61 H 0.188766 0.229624 0.024633 0.121 Uiso 1 1 calc R U .
C62 C -0.0813(8) 0.2112(6) 0.1154(6) 0.129(3) Uani 1 1 d . . .
C63 C -0.0040(9) 0.3397(6) 0.2156(4) 0.141(4) Uani 1 1 d . . .
C64 C -0.0491(9) 0.1170(8) 0.2978(5) 0.136(4) Uani 1 1 d . . .
C65 C -0.1442(7) 0.0769(9) 0.2649(5) 0.139(4) Uani 1 1 d . . .
H65 H -0.191560 0.104323 0.272662 0.167 Uiso 1 1 calc R U .
C66 C -0.1762(6) -0.0038(9) 0.2196(5) 0.147(4) Uani 1 1 d . . .
H66 H -0.242359 -0.031786 0.199181 0.176 Uiso 1 1 calc R U .
C67 C -0.1023(8) -0.0385(10) 0.2075(6) 0.154(5) Uani 1 1 d . . .
C68 C -0.0030(6) -0.0001(8) 0.2395(4) 0.135(4) Uani 1 1 d . . .
H68 H 0.046276 -0.026275 0.233912 0.162 Uiso 1 1 calc R U .
C69 C 0.0186(10) 0.0897(14) 0.2854(6) 0.223(9) Uani 1 1 d . . .
H69 H 0.082515 0.123180 0.303585 0.268 Uiso 1 1 calc R U .
C70 C -0.0649(10) -0.1755(10) 0.1633(14) 0.290(13) Uani 1 1 d . . .
C71 C -0.0924(11) 0.2422(12) 0.3563(9) 0.216(8) Uani 1 1 d . . .
C72 C 0.1591(8) 0.5280(15) 0.5211(7) 0.187(8) Uani 1 1 d . . .
C73 C 0.3345(17) 1.228(2) 0.293(2) 0.56(4) Uani 1 1 d . . .
C74 C 0.2454(10) 0.5801(8) 0.6620(7) 0.140(4) Uani 1 1 d . . .
C75 C 0.2036(10) 0.5043(9) 0.6300(10) 0.170(5) Uani 1 1 d . . .
H75 H 0.203708 0.467150 0.658444 0.204 Uiso 1 1 calc R U .
C76 C 0.1624(13) 0.4723(11) 0.5661(11) 0.174(6) Uani 1 1 d . . .
H76 H 0.135004 0.414903 0.548354 0.208 Uiso 1 1 calc R U .
C77 C 0.2423(11) 0.6423(9) 0.6249(9) 0.186(6) Uani 1 1 d . . .
H77 H 0.268194 0.698947 0.647612 0.223 Uiso 1 1 calc R U .
C78 C 0.046(2) 0.4815(19) 0.3848(17) 0.321(13) Uiso 1 1 d . . .
C79 C 0.1019(17) 0.6144(16) 0.4055(13) 0.274(10) Uiso 1 1 d . . .
C80 C 0.3813(4) 0.3346(3) 0.5533(2) 0.0665(12) Uani 1 1 d . . .
H80 H 0.374630 0.278211 0.552812 0.080 Uiso 1 1 calc R U .
C81 C 0.3202(17) 0.6966(17) 0.7699(12) 0.323(16) Uani 1 1 d . . .
C82 C 0.284(2) 0.530(3) 0.766(2) 0.51(3) Uani 1 1 d . . .
C83 C 0.789(3) 0.7306(12) 0.3136(7) 0.43(3) Uani 1 1 d . . .
C84 C 0.163(3) 1.100(4) 0.2216(16) 0.71(5) Uani 1 1 d . . .
C85 C 0.3554(14) 0.3499(16) 0.0027(6) 0.309(13) Uani 1 1 d . . .
C86 C -0.2317(9) -0.1647(11) 0.1500(11) 0.233(8) Uani 1 1 d . . .
C87 C 0.0984(6) -0.0036(6) 0.0119(5) 0.116(3) Uani 1 1 d . . .
C88 C 0.0472(6) -0.0311(7) 0.0528(4) 0.122(3) Uani 1 1 d . . .
H88 H 0.078474 -0.052979 0.089029 0.146 Uiso 1 1 calc R U .
C89 C -0.0496(6) -0.0275(6) 0.0420(4) 0.110(2) Uani 1 1 d . . .
H89 H -0.081884 -0.046051 0.071240 0.132 Uiso 1 1 calc R U .
C90 C 0.2615(8) -0.0188(11) 0.0846(8) 0.194(6) Uani 1 1 d . . .
C91 C 0.2370(8) 0.0055(10) -0.0295(7) 0.173(5) Uani 1 1 d . . .
C92 C 0.4384(4) 0.4780(3) 0.6171(2) 0.0596(10) Uani 1 1 d . . .
H92 H 0.467314 0.519647 0.658939 0.071 Uiso 1 1 calc R U .
C93 C 0.398(2) 0.260(3) 0.1123(15) 0.46(3) Uani 1 1 d . . .
C94 C 0.8601(17) 0.6219(19) 0.1937(14) 0.354(15) Uani 1 1 d . . .
C95 C 0.304(3) 1.0760(13) 0.2751(9) 0.47(3) Uani 1 1 d . . .
C96 C 0.075(3) 0.358(3) 0.447(2) 0.48(2) Uiso 1 1 d . . .
C98 C 0.4347(12) 0.3736(17) 0.1740(13) 0.313(14) Uani 1 1 d . . .
C134 C 0.9332(17) 0.696(2) 0.3030(10) 0.38(2) Uani 1 1 d . . .
C163 C 0.0841(10) 0.2407(12) 0.3804(12) 0.236(9) Uani 1 1 d . . .
C172 C 0.3151(4) 0.4591(3) 0.4221(2) 0.0633(11) 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 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.0000 0.0000
;
International Tables for Crystallography
(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
O10 MN1 O10 180.00(15) 2_676 .
O10 MN1 O20 96.25(10) 2_676 2_676
O10 MN1 O20 83.75(10) . 2_676
O10 MN1 O20 83.75(10) 2_676 .
O10 MN1 O20 96.25(10) . .
O20 MN1 O20 180.0 2_676 .
O10 MN1 O9 87.43(10) 2_676 1_655
O10 MN1 O9 92.57(10) . 1_655
O20 MN1 O9 92.72(9) 2_676 1_655
O20 MN1 O9 87.28(9) . 1_655
O10 MN1 O9 92.57(10) 2_676 2_576
O10 MN1 O9 87.43(10) . 2_576
O20 MN1 O9 87.28(9) 2_676 2_576
O20 MN1 O9 92.72(9) . 2_576
O9 MN1 O9 180.0 1_655 2_576
O11 MN2 O23 95.79(19) . .
O11 MN2 O19 97.68(11) . .
O23 MN2 O19 165.87(18) . .
O11 MN2 O9 110.06(9) . 1_655
O23 MN2 O9 85.70(14) . 1_655
O19 MN2 O9 85.69(9) . 1_655
O11 MN2 O2 142.48(10) . .
O23 MN2 O2 92.83(18) . .
O19 MN2 O2 79.02(9) . .
O9 MN2 O2 106.96(8) 1_655 .
O11 MN2 O1 86.38(10) . .
O23 MN2 O1 90.61(15) . .
O19 MN2 O1 94.48(11) . .
O9 MN2 O1 163.42(10) 1_655 .
O2 MN2 O1 57.02(9) . .
O21 MN3 O12 94.37(13) 2_666 2_565
O21 MN3 O8 94.05(11) 2_666 1_655
O12 MN3 O8 171.04(11) 2_565 1_655
O21 MN3 O5 90.69(11) 2_666 .
O12 MN3 O5 92.28(11) 2_565 .
O8 MN3 O5 90.64(10) 1_655 .
O21 MN3 O2 170.08(11) 2_666 .
O12 MN3 O2 87.00(11) 2_565 .
O8 MN3 O2 84.18(10) 1_655 .
O5 MN3 O2 99.08(10) . .
O21 MN3 O19 92.00(11) 2_666 .
O12 MN3 O19 93.00(10) 2_565 .
O8 MN3 O19 83.68(9) 1_655 .
O5 MN3 O19 173.87(10) . .
O2 MN3 O19 78.10(9) . .
O13 MN4 O15 85.3(2) 2_565 .
O13 MN4 O14 173.11(16) 2_565 .
O15 MN4 O14 90.4(3) . .
O13 MN4 O16 92.94(15) 2_565 2_666
O15 MN4 O16 104.75(19) . 2_666
O14 MN4 O16 93.35(18) . 2_666
O13 MN4 O5 91.66(11) 2_565 .
O15 MN4 O5 154.13(17) . .
O14 MN4 O5 89.89(15) . .
O16 MN4 O5 101.05(11) 2_666 .
O13 MN4 O7 87.42(12) 2_565 .
O15 MN4 O7 97.95(18) . .
O14 MN4 O7 87.87(16) . .
O16 MN4 O7 157.25(12) 2_666 .
O5 MN4 O7 56.22(9) . .
C9 O1 MN2 90.9(2) . .
C9 O2 MN3 127.7(3) . .
C9 O2 MN2 91.5(2) . .
MN3 O2 MN2 95.44(9) . .
C29 O5 MN3 142.8(2) . .
C29 O5 MN4 90.9(2) . .
MN3 O5 MN4 106.47(11) . .
C29 O7 MN4 91.8(2) . .
C31 O8 MN3 143.7(2) . 1_455
C31 O9 MN2 114.4(2) . 1_455
C31 O9 MN1 127.4(2) . 1_455
MN2 O9 MN1 102.01(9) 1_455 1_455
C38 O10 MN1 134.9(3) . .
C38 O11 MN2 123.1(2) . .
C39 O12 MN3 141.8(3) . 2_565
C39 O13 MN4 125.9(3) . 2_565
C54 O14 MN4 137.0(7) . .
C52 O16 MN4 127.4(3) . 2_666
C51 O19 MN2 122.0(2) . .
C51 O19 MN3 132.0(2) . .
MN2 O19 MN3 95.74(10) . .
C51 O20 MN1 138.6(2) . .
C52 O21 MN3 133.4(3) . 2_666
C95 O23 MN2 134(2) . .
C59 N1 C62 118.9(6) . .
C59 N1 C63 114.3(7) . .
C62 N1 C63 116.6(7) . .
C86 N2 C70 118.5(14) . .
C86 N2 C67 111.5(11) . .
C70 N2 C67 118.6(11) . .
C163 N3 C71 117.1(14) . .
C163 N3 C64 117.9(12) . .
C71 N3 C64 115.7(11) . .
C72 N4 N7 81(2) . .
C72 N4 C78 127(2) . .
N7 N4 C78 52.2(14) . .
C72 N4 C96 121(3) . .
N7 N4 C96 151(3) . .
C78 N4 C96 99(2) . .
C54 N5 C94 121.9(14) . .
C54 N5 C134 136.7(14) . .
C94 N5 C134 98.5(16) . .
C54 N5 C83 52.6(12) . .
C94 N5 C83 171(2) . .
C134 N5 C83 85.1(13) . .
C87 N6 C91 119.6(10) . .
C87 N6 C90 126.1(10) . .
C91 N6 C90 113.9(9) . .
C78 N7 N4 72.3(18) . .
C78 N7 C79 102(2) . .
N4 N7 C79 174(3) . .
C78 N7 C72 115(2) . .
N4 N7 C72 48.1(14) . .
C79 N7 C72 138(2) . .
C81 N8 C74 123(2) . .
C81 N8 C82 132(2) . .
C74 N8 C82 103(2) . .
C56 N42 C93 101.4(17) . .
C56 N42 C98 97.9(10) . .
C93 N42 C98 75.7(16) . .
C56 N42 C85 121.5(10) . .
C93 N42 C85 114.5(12) . .
C98 N42 C85 133.8(12) . .
C95 N159 C84 100(3) . .
C95 N159 C73 118(2) . .
C84 N159 C73 141(3) . .
C6 C1 C2 119.7(3) . .
C6 C1 H1 120.1 . .
C2 C1 H1 120.1 . .
C3 C2 C1 120.1(3) . .
C3 C2 C55 121.6(3) . .
C1 C2 C55 118.2(3) . .
C4 C3 C2 120.1(3) . .
C4 C3 C7 118.9(3) . .
C2 C3 C7 121.0(3) . .
C3 C4 C5 119.8(3) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C4 C5 C6 120.7(3) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C1 C6 C5 119.6(3) . .
C1 C6 C31 119.0(3) . .
C5 C6 C31 121.3(3) . .
O24 C7 C36 122.3(3) . .
O24 C7 C3 120.4(3) . .
C36 C7 C3 117.3(3) . .
C14 C8 C10 120.0(3) . .
C14 C8 C9 120.3(3) . .
C10 C8 C9 119.7(3) . .
O1 C9 O2 120.6(3) . .
O1 C9 C8 121.5(3) . .
O2 C9 C8 117.9(3) . .
C11 C10 C8 119.7(3) . .
C11 C10 H10 120.2 . .
C8 C10 H10 120.2 . .
C10 C11 C12 120.1(3) . .
C10 C11 C18 118.7(3) . .
C12 C11 C18 121.0(3) . .
C11 C12 C13 119.4(3) . .
C11 C12 C15 121.3(3) . .
C13 C12 C15 119.2(3) . .
C14 C13 C12 119.8(4) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C8 120.9(4) . .
C13 C14 H14 119.6 . .
C8 C14 H14 119.6 . .
O4 C15 C16 121.4(4) . .
O4 C15 C12 120.5(4) . .
C16 C15 C12 118.0(3) . .
C22 C16 C17 119.5(4) . .
C22 C16 C15 119.2(4) . .
C17 C16 C15 121.3(3) . .
C16 C17 C19 120.0(3) . .
C16 C17 C18 121.3(3) . .
C19 C17 C18 118.7(3) . .
O3 C18 C17 121.9(3) . .
O3 C18 C11 121.1(3) . .
C17 C18 C11 117.0(3) . .
C20 C19 C17 120.3(4) . .
C20 C19 H19 119.9 . .
C17 C19 H19 119.9 . .
C19 C20 C21 119.2(4) . .
C19 C20 C39 120.7(4) . .
C21 C20 C39 120.0(3) . .
C22 C21 C20 120.7(3) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C16 120.3(4) . .
C21 C22 H22 119.9 . .
C16 C22 H22 119.9 . .
O6 C23 C24 121.2(4) . .
O6 C23 C30 120.8(4) . 2_675
C24 C23 C30 118.0(3) . 2_675
C30 C24 C25 118.1(4) . .
C30 C24 C23 121.7(3) . .
C25 C24 C23 120.1(4) . .
C26 C25 C24 121.0(4) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C25 C26 C27 120.5(3) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C26 C27 C28 119.6(4) . .
C26 C27 C29 121.3(3) . .
C28 C27 C29 119.1(3) . .
C30 C28 C27 119.7(4) . .
C30 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
O7 C29 O5 121.1(4) . .
O7 C29 C27 120.6(3) . .
O5 C29 C27 118.3(3) . .
C28 C30 C24 121.0(3) . .
C28 C30 C23 118.7(3) . 2_675
C24 C30 C23 120.3(4) . 2_675
O8 C31 O9 125.4(3) . .
O8 C31 C6 116.7(3) . .
O9 C31 C6 117.9(3) . .
C33 C32 C37 120.4(4) . .
C33 C32 H32 119.8 . .
C37 C32 H32 119.8 . .
C32 C33 C34 118.8(3) . .
C32 C33 C38 122.4(3) . .
C34 C33 C38 118.8(3) . .
C35 C34 C33 120.7(3) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C36 C35 C34 120.0(4) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 119.2(3) . .
C35 C36 C7 119.0(3) . .
C37 C36 C7 121.8(3) . .
C32 C37 C36 120.7(3) . .
C32 C37 C55 117.9(3) . .
C36 C37 C55 121.4(3) . .
O10 C38 O11 125.5(3) . .
O10 C38 C33 118.4(3) . .
O11 C38 C33 116.1(3) . .
O12 C39 O13 125.6(4) . .
O12 C39 C20 116.8(4) . .
O13 C39 C20 117.6(3) . .
C80 C40 C41 119.3(5) . .
C80 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
C40 C41 C43 120.3(4) . .
C40 C41 C172 119.1(4) . .
C43 C41 C172 120.5(4) . .
C77 C42 C72 117.7(16) . .
C77 C42 H42 121.1 . .
C72 C42 H42 121.2 . .
C41 C43 C92 119.5(4) . .
C41 C43 C44 121.8(4) . .
C92 C43 C44 118.8(4) . .
O18 C44 C45 121.1(4) . .
O18 C44 C43 120.6(4) . .
C45 C44 C43 118.3(4) . .
C48 C45 C46 119.9(4) . .
C48 C45 C44 120.4(4) . .
C46 C45 C44 119.7(4) . .
C47 C46 C45 119.4(4) . .
C47 C46 C172 118.5(4) . .
C45 C46 C172 122.1(4) . .
C50 C47 C46 120.2(4) . .
C50 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C45 C48 C49 120.3(4) . .
C45 C48 H48 119.9 . .
C49 C48 H48 119.9 . .
C48 C49 C50 119.1(4) . .
C48 C49 C51 121.4(3) . .
C50 C49 C51 119.5(3) . .
C47 C50 C49 121.2(4) . .
C47 C50 H50 119.4 . .
C49 C50 H50 119.4 . .
O20 C51 O19 126.5(3) . .
O20 C51 C49 119.5(3) . .
O19 C51 C49 113.9(3) . .
O16 C52 O21 127.3(4) . .
O16 C52 C53 117.9(4) . .
O21 C52 C53 114.8(4) . .
C92 C53 C80 117.3(4) . .
C92 C53 C52 124.1(4) . .
C80 C53 C52 118.5(4) . .
O14 C54 N5 126.3(11) . .
O14 C54 C83 149(2) . .
N5 C54 C83 84.4(19) . .
O22 C55 C37 122.0(3) . .
O22 C55 C2 121.2(3) . .
C37 C55 C2 116.8(3) . .
C61 C56 N42 120.7(8) . .
C61 C56 C57 114.8(8) . .
N42 C56 C57 124.5(8) . .
C58 C57 C56 122.8(7) . .
C58 C57 H57 118.6 . .
C56 C57 H57 118.6 . .
C57 C58 C59 121.7(7) . .
C57 C58 H58 119.2 . .
C59 C58 H58 119.2 . .
C60 C59 C58 117.6(8) . .
C60 C59 N1 119.9(7) . .
C58 C59 N1 122.3(6) . .
C59 C60 C61 120.3(7) . .
C59 C60 H60 119.9 . .
C61 C60 H60 119.9 . .
C56 C61 C60 122.5(7) . .
C56 C61 H61 118.7 . .
C60 C61 H61 118.7 . .
C69 C64 C65 122.7(14) . .
C69 C64 N3 115.3(13) . .
C65 C64 N3 121.8(10) . .
C64 C65 C66 123.8(10) . .
C64 C65 H65 118.1 . .
C66 C65 H65 118.1 . .
C67 C66 C65 114.9(10) . .
C67 C66 H66 122.6 . .
C65 C66 H66 122.6 . .
C66 C67 C68 123.9(14) . .
C66 C67 N2 116.3(11) . .
C68 C67 N2 119.7(10) . .
C67 C68 C69 114.0(9) . .
C67 C68 H68 123.0 . .
C69 C68 H68 123.0 . .
C64 C69 C68 119.8(15) . .
C64 C69 H69 120.1 . .
C68 C69 H69 120.1 . .
N4 C72 C42 139(2) . .
N4 C72 C76 101(2) . .
C42 C72 C76 119.5(13) . .
N4 C72 N7 50.5(12) . .
C42 C72 N7 90.2(19) . .
C76 C72 N7 149.8(18) . .
C75 C74 C77 120.0(14) . .
C75 C74 N8 125.1(16) . .
C77 C74 N8 113.6(14) . .
C74 C75 C76 129.3(19) . .
C74 C75 H75 115.4 . .
C76 C75 H75 115.4 . .
C75 C76 C72 116.7(18) . .
C75 C76 H76 121.6 . .
C72 C76 H76 121.6 . .
C42 C77 C74 116.5(13) . .
C42 C77 H77 121.7 . .
C74 C77 H77 121.7 . .
N7 C78 N4 55.5(16) . .
C40 C80 C53 123.5(5) . .
C40 C80 H80 118.3 . .
C53 C80 H80 118.2 . .
C54 C83 N5 43.0(9) . .
C88 C87 C89 117.5(8) . 2
C88 C87 N6 122.0(10) . .
C89 C87 N6 120.4(9) 2 .
C87 C88 C89 122.2(9) . .
C87 C88 H88 118.9 . .
C89 C88 H88 118.9 . .
C87 C89 C88 120.3(8) 2 .
C87 C89 H89 119.9 2 .
C88 C89 H89 119.9 . .
C53 C92 C43 119.9(4) . .
C53 C92 H92 120.0 . .
C43 C92 H92 120.0 . .
N42 C93 C98 54.8(14) . .
O23 C95 N159 161(4) . .
N42 C98 C93 49.5(10) . .
O17 C172 C46 121.5(4) . .
O17 C172 C41 121.1(4) . .
C46 C172 C41 117.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
MN1 O10 2.088(2) 2_676
MN1 O10 2.088(2) .
MN1 O20 2.209(3) 2_676
MN1 O20 2.209(3) .
MN1 O9 2.289(2) 1_655
MN1 O9 2.289(2) 2_576
MN2 O11 2.062(3) .
MN2 O23 2.109(4) .
MN2 O19 2.173(3) .
MN2 O9 2.235(2) 1_655
MN2 O2 2.277(3) .
MN2 O1 2.317(3) .
MN3 O21 2.094(3) 2_666
MN3 O12 2.120(3) 2_565
MN3 O8 2.151(2) 1_655
MN3 O5 2.164(2) .
MN3 O2 2.201(3) .
MN3 O19 2.294(2) .
MN4 O13 2.112(3) 2_565
MN4 O15 2.114(4) .
MN4 O14 2.119(4) .
MN4 O16 2.129(3) 2_666
MN4 O5 2.327(3) .
MN4 O7 2.332(3) .
O1 C9 1.240(5) .
O2 C9 1.285(4) .
O3 C18 1.215(4) .
O4 C15 1.228(5) .
O5 C29 1.282(4) .
O6 C23 1.223(5) .
O7 C29 1.238(5) .
O8 C31 1.233(4) .
O8 MN3 2.151(2) 1_455
O9 C31 1.275(4) .
O9 MN2 2.235(2) 1_455
O9 MN1 2.289(2) 1_455
O10 C38 1.251(4) .
O11 C38 1.255(5) .
O12 C39 1.261(5) .
O12 MN3 2.120(3) 2_565
O13 C39 1.261(5) .
O13 MN4 2.112(3) 2_565
O14 C54 1.203(14) .
O16 C52 1.240(5) .
O16 MN4 2.129(3) 2_666
O17 C172 1.207(5) .
O18 C44 1.220(5) .
O19 C51 1.270(4) .
O20 C51 1.230(4) .
O21 C52 1.261(5) .
O21 MN3 2.094(3) 2_666
O22 C55 1.210(5) .
O23 C95 1.05(3) .
O24 C7 1.213(5) .
N1 C59 1.441(10) .
N1 C62 1.472(11) .
N1 C63 1.471(10) .
N2 C86 1.403(14) .
N2 C70 1.413(14) .
N2 C67 1.510(16) .
N3 C163 1.457(15) .
N3 C71 1.464(13) .
N3 C64 1.476(14) .
N4 C72 1.37(2) .
N4 N7 1.42(3) .
N4 C78 1.64(3) .
N4 C96 1.86(5) .
N5 C54 1.317(15) .
N5 C94 1.391(19) .
N5 C134 1.51(2) .
N5 C83 1.92(3) .
N6 C87 1.375(12) .
N6 C91 1.412(13) .
N6 C90 1.440(14) .
N7 C78 1.36(3) .
N7 C79 1.40(3) .
N7 C72 1.81(3) .
N8 C81 1.37(3) .
N8 C74 1.440(18) .
N8 C82 1.61(3) .
N42 C56 1.431(13) .
N42 C93 1.54(3) .
N42 C98 1.65(2) .
N42 C85 1.92(2) .
N159 C95 1.365(19) .
N159 C84 1.49(4) .
N159 C73 1.48(3) .
C1 C6 1.387(4) .
C1 C2 1.406(5) .
C1 H1 0.9300 .
C2 C3 1.389(5) .
C2 C55 1.503(5) .
C3 C4 1.386(5) .
C3 C7 1.508(5) .
C4 C5 1.391(5) .
C4 H4 0.9300 .
C5 C6 1.394(5) .
C5 H5 0.9300 .
C6 C31 1.513(4) .
C7 C36 1.478(5) .
C8 C14 1.376(6) .
C8 C10 1.399(5) .
C8 C9 1.504(5) .
C10 C11 1.388(5) .
C10 H10 0.9300 .
C11 C12 1.397(5) .
C11 C18 1.493(5) .
C12 C13 1.401(6) .
C12 C15 1.486(5) .
C13 C14 1.379(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.466(6) .
C16 C22 1.390(5) .
C16 C17 1.400(5) .
C17 C19 1.400(5) .
C17 C18 1.493(5) .
C19 C20 1.387(5) .
C19 H19 0.9300 .
C20 C21 1.400(6) .
C20 C39 1.498(6) .
C21 C22 1.384(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.464(6) .
C23 C30 1.492(5) 2_675
C24 C30 1.404(5) .
C24 C25 1.405(5) .
C25 C26 1.378(6) .
C25 H25 0.9300 .
C26 C27 1.390(5) .
C26 H26 0.9300 .
C27 C28 1.401(5) .
C27 C29 1.496(6) .
C28 C30 1.393(6) .
C28 H28 0.9300 .
C30 C23 1.492(5) 2_675
C32 C33 1.380(5) .
C32 C37 1.392(5) .
C32 H32 0.9300 .
C33 C34 1.407(6) .
C33 C38 1.491(5) .
C34 C35 1.389(5) .
C34 H34 0.9300 .
C35 C36 1.387(5) .
C35 H35 0.9300 .
C36 C37 1.395(5) .
C37 C55 1.494(5) .
C40 C80 1.356(6) .
C40 C41 1.370(7) .
C40 H40 0.9300 .
C41 C43 1.390(6) .
C41 C172 1.504(6) .
C42 C77 1.42(2) .
C42 C72 1.40(2) .
C42 H42 0.9300 .
C43 C92 1.422(6) .
C43 C44 1.495(6) .
C44 C45 1.489(6) .
C45 C48 1.376(6) .
C45 C46 1.413(6) .
C46 C47 1.396(6) .
C46 C172 1.486(7) .
C47 C50 1.359(6) .
C47 H47 0.9300 .
C48 C49 1.398(5) .
C48 H48 0.9300 .
C49 C50 1.400(5) .
C49 C51 1.519(5) .
C50 H50 0.9300 .
C52 C53 1.512(6) .
C53 C92 1.386(6) .
C53 C80 1.397(6) .
C54 C83 1.535(18) .
C56 C61 1.361(10) .
C56 C57 1.440(13) .
C57 C58 1.319(13) .
C57 H57 0.9300 .
C58 C59 1.384(10) .
C58 H58 0.9300 .
C59 C60 1.382(8) .
C60 C61 1.397(10) .
C60 H60 0.9300 .
C61 H61 0.9300 .
C64 C69 1.232(14) .
C64 C65 1.342(14) .
C65 C66 1.402(15) .
C65 H65 0.9300 .
C66 C67 1.375(14) .
C66 H66 0.9300 .
C67 C68 1.385(14) .
C68 C69 1.54(2) .
C68 H68 0.9300 .
C69 H69 0.9300 .
C72 C76 1.43(2) .
C74 C75 1.264(16) .
C74 C77 1.403(19) .
C75 C76 1.240(19) .
C75 H75 0.9300 .
C76 H76 0.9300 .
C77 H77 0.9300 .
C80 H80 0.9300 .
C87 C88 1.367(11) .
C87 C89 1.377(12) 2
C88 C89 1.384(11) .
C88 H88 0.9300 .
C89 C87 1.377(12) 2
C89 H89 0.9300 .
C92 H92 0.9300 .
C93 C98 1.96(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C72 N4 N7 C78 -153(2) . .
C96 N4 N7 C78 -10(5) . .
C78 N4 N7 C72 153(2) . .
C96 N4 N7 C72 143(5) . .
C6 C1 C2 C3 0.3(6) . .
C6 C1 C2 C55 177.4(4) . .
C1 C2 C3 C4 -1.4(6) . .
C55 C2 C3 C4 -178.5(4) . .
C1 C2 C3 C7 178.1(4) . .
C55 C2 C3 C7 1.0(7) . .
C2 C3 C4 C5 1.1(7) . .
C7 C3 C4 C5 -178.4(4) . .
C3 C4 C5 C6 0.5(6) . .
C2 C1 C6 C5 1.3(6) . .
C2 C1 C6 C31 -176.8(3) . .
C4 C5 C6 C1 -1.6(6) . .
C4 C5 C6 C31 176.4(4) . .
C4 C3 C7 O24 -3.3(7) . .
C2 C3 C7 O24 177.2(5) . .
C4 C3 C7 C36 175.9(4) . .
C2 C3 C7 C36 -3.6(7) . .
MN2 O1 C9 O2 -1.6(4) . .
MN2 O1 C9 C8 176.8(4) . .
MN3 O2 C9 O1 99.7(4) . .
MN2 O2 C9 O1 1.7(4) . .
MN3 O2 C9 C8 -78.8(4) . .
MN2 O2 C9 C8 -176.9(3) . .
C14 C8 C9 O1 165.5(4) . .
C10 C8 C9 O1 -17.6(6) . .
C14 C8 C9 O2 -16.0(6) . .
C10 C8 C9 O2 160.9(4) . .
C14 C8 C10 C11 2.7(6) . .
C9 C8 C10 C11 -174.2(4) . .
C8 C10 C11 C12 -0.4(6) . .
C8 C10 C11 C18 175.3(4) . .
C10 C11 C12 C13 -2.6(6) . .
C18 C11 C12 C13 -178.2(4) . .
C10 C11 C12 C15 173.9(4) . .
C18 C11 C12 C15 -1.7(6) . .
C11 C12 C13 C14 3.3(7) . .
C15 C12 C13 C14 -173.2(4) . .
C12 C13 C14 C8 -1.0(8) . .
C10 C8 C14 C13 -2.0(7) . .
C9 C8 C14 C13 174.9(4) . .
C11 C12 C15 O4 -173.6(4) . .
C13 C12 C15 O4 2.9(7) . .
C11 C12 C15 C16 2.3(6) . .
C13 C12 C15 C16 178.8(4) . .
O4 C15 C16 C22 -3.0(7) . .
C12 C15 C16 C22 -178.9(4) . .
O4 C15 C16 C17 175.1(4) . .
C12 C15 C16 C17 -0.8(6) . .
C22 C16 C17 C19 -1.8(6) . .
C15 C16 C17 C19 180.0(4) . .
C22 C16 C17 C18 176.8(4) . .
C15 C16 C17 C18 -1.3(6) . .
C16 C17 C18 O3 -176.6(4) . .
C19 C17 C18 O3 2.0(6) . .
C16 C17 C18 C11 1.9(6) . .
C19 C17 C18 C11 -179.4(3) . .
C10 C11 C18 O3 2.5(6) . .
C12 C11 C18 O3 178.2(4) . .
C10 C11 C18 C17 -176.1(3) . .
C12 C11 C18 C17 -0.4(5) . .
C16 C17 C19 C20 1.5(6) . .
C18 C17 C19 C20 -177.2(4) . .
C17 C19 C20 C21 0.1(6) . .
C17 C19 C20 C39 -179.4(4) . .
C19 C20 C21 C22 -1.5(6) . .
C39 C20 C21 C22 178.1(4) . .
C20 C21 C22 C16 1.1(7) . .
C17 C16 C22 C21 0.5(6) . .
C15 C16 C22 C21 178.7(4) . .
O6 C23 C24 C30 -180.0(5) . .
C30 C23 C24 C30 0.7(7) 2_675 .
O6 C23 C24 C25 0.5(7) . .
C30 C23 C24 C25 -178.8(4) 2_675 .
C30 C24 C25 C26 0.0(6) . .
C23 C24 C25 C26 179.5(4) . .
C24 C25 C26 C27 0.8(7) . .
C25 C26 C27 C28 -0.9(6) . .
C25 C26 C27 C29 179.1(4) . .
C26 C27 C28 C30 0.2(6) . .
C29 C27 C28 C30 -179.9(3) . .
MN4 O7 C29 O5 0.0(4) . .
MN4 O7 C29 C27 179.5(3) . .
MN3 O5 C29 O7 -119.3(4) . .
MN4 O5 C29 O7 0.0(4) . .
MN3 O5 C29 C27 61.2(6) . .
MN4 O5 C29 C27 -179.5(3) . .
C26 C27 C29 O7 -168.9(4) . .
C28 C27 C29 O7 11.1(5) . .
C26 C27 C29 O5 10.6(5) . .
C28 C27 C29 O5 -169.3(3) . .
C27 C28 C30 C24 0.7(6) . .
C27 C28 C30 C23 -178.9(4) . 2_675
C25 C24 C30 C28 -0.8(6) . .
C23 C24 C30 C28 179.7(4) . .
C25 C24 C30 C23 178.8(4) . 2_675
C23 C24 C30 C23 -0.7(7) . 2_675
MN3 O8 C31 O9 -20.7(6) 1_455 .
MN3 O8 C31 C6 160.8(3) 1_455 .
MN2 O9 C31 O8 -15.7(4) 1_455 .
MN1 O9 C31 O8 113.6(3) 1_455 .
MN2 O9 C31 C6 162.8(2) 1_455 .
MN1 O9 C31 C6 -68.0(4) 1_455 .
C1 C6 C31 O8 -12.2(5) . .
C5 C6 C31 O8 169.7(4) . .
C1 C6 C31 O9 169.2(3) . .
C5 C6 C31 O9 -8.9(5) . .
C37 C32 C33 C34 2.3(7) . .
C37 C32 C33 C38 -177.7(4) . .
C32 C33 C34 C35 -4.2(8) . .
C38 C33 C34 C35 175.8(5) . .
C33 C34 C35 C36 2.1(9) . .
C34 C35 C36 C37 1.8(8) . .
C34 C35 C36 C7 -179.1(5) . .
O24 C7 C36 C35 4.5(8) . .
C3 C7 C36 C35 -174.7(5) . .
O24 C7 C36 C37 -176.3(5) . .
C3 C7 C36 C37 4.4(7) . .
C33 C32 C37 C36 1.6(7) . .
C33 C32 C37 C55 -178.5(4) . .
C35 C36 C37 C32 -3.7(7) . .
C7 C36 C37 C32 177.2(4) . .
C35 C36 C37 C55 176.5(5) . .
C7 C36 C37 C55 -2.7(7) . .
MN1 O10 C38 O11 -25.0(7) . .
MN1 O10 C38 C33 156.9(3) . .
MN2 O11 C38 O10 -27.1(6) . .
MN2 O11 C38 C33 151.0(3) . .
C32 C33 C38 O10 -166.3(4) . .
C34 C33 C38 O10 13.7(6) . .
C32 C33 C38 O11 15.4(6) . .
C34 C33 C38 O11 -164.6(4) . .
MN3 O12 C39 O13 -8.5(8) 2_565 .
MN3 O12 C39 C20 171.6(3) 2_565 .
MN4 O13 C39 O12 -21.5(6) 2_565 .
MN4 O13 C39 C20 158.3(3) 2_565 .
C19 C20 C39 O12 -172.9(4) . .
C21 C20 C39 O12 7.6(6) . .
C19 C20 C39 O13 7.3(6) . .
C21 C20 C39 O13 -172.3(4) . .
C80 C40 C41 C43 1.5(9) . .
C80 C40 C41 C172 -179.8(5) . .
C40 C41 C43 C92 -4.2(8) . .
C172 C41 C43 C92 177.1(5) . .
C40 C41 C43 C44 175.9(5) . .
C172 C41 C43 C44 -2.8(8) . .
C41 C43 C44 O18 -179.0(5) . .
C92 C43 C44 O18 1.1(8) . .
C41 C43 C44 C45 -0.1(7) . .
C92 C43 C44 C45 180.0(5) . .
O18 C44 C45 C48 1.1(8) . .
C43 C44 C45 C48 -177.7(4) . .
O18 C44 C45 C46 -179.7(5) . .
C43 C44 C45 C46 1.5(7) . .
C48 C45 C46 C47 -0.3(7) . .
C44 C45 C46 C47 -179.5(4) . .
C48 C45 C46 C172 179.4(4) . .
C44 C45 C46 C172 0.2(7) . .
C45 C46 C47 C50 0.9(7) . .
C172 C46 C47 C50 -178.8(4) . .
C46 C45 C48 C49 -1.0(7) . .
C44 C45 C48 C49 178.2(4) . .
C45 C48 C49 C50 1.7(6) . .
C45 C48 C49 C51 -176.7(4) . .
C46 C47 C50 C49 -0.2(7) . .
C48 C49 C50 C47 -1.1(6) . .
C51 C49 C50 C47 177.3(4) . .
MN1 O20 C51 O19 -17.5(5) . .
MN1 O20 C51 C49 166.1(2) . .
MN2 O19 C51 O20 -21.0(4) . .
MN3 O19 C51 O20 115.2(3) . .
MN2 O19 C51 C49 155.6(2) . .
MN3 O19 C51 C49 -68.2(4) . .
C48 C49 C51 O20 -14.4(5) . .
C50 C49 C51 O20 167.2(3) . .
C48 C49 C51 O19 168.8(3) . .
C50 C49 C51 O19 -9.6(5) . .
MN4 O16 C52 O21 -16.7(8) 2_666 .
MN4 O16 C52 C53 161.8(3) 2_666 .
MN3 O21 C52 O16 -29.1(8) 2_666 .
MN3 O21 C52 C53 152.3(3) 2_666 .
O16 C52 C53 C92 16.1(8) . .
O21 C52 C53 C92 -165.1(5) . .
O16 C52 C53 C80 -160.6(5) . .
O21 C52 C53 C80 18.1(7) . .
MN4 O14 C54 N5 168.1(12) . .
MN4 O14 C54 C83 -13(3) . .
C94 N5 C54 O14 -10(3) . .
C134 N5 C54 O14 -166(3) . .
C83 N5 C54 O14 179(2) . .
C94 N5 C54 C83 171(2) . .
C134 N5 C54 C83 14(3) . .
C32 C37 C55 O22 2.0(7) . .
C36 C37 C55 O22 -178.1(5) . .
C32 C37 C55 C2 -180.0(4) . .
C36 C37 C55 C2 -0.1(7) . .
C3 C2 C55 O22 178.9(5) . .
C1 C2 C55 O22 1.8(7) . .
C3 C2 C55 C37 0.9(6) . .
C1 C2 C55 C37 -176.2(4) . .
C93 N42 C56 C61 -79.9(16) . .
C98 N42 C56 C61 -156.9(13) . .
C85 N42 C56 C61 48.4(14) . .
C93 N42 C56 C57 101.6(15) . .
C98 N42 C56 C57 24.6(16) . .
C85 N42 C56 C57 -130.2(12) . .
C61 C56 C57 C58 -5.3(13) . .
N42 C56 C57 C58 173.3(10) . .
C56 C57 C58 C59 4.1(12) . .
C57 C58 C59 C60 0.6(10) . .
C57 C58 C59 N1 -176.2(7) . .
C62 N1 C59 C60 28.6(9) . .
C63 N1 C59 C60 172.8(6) . .
C62 N1 C59 C58 -154.7(7) . .
C63 N1 C59 C58 -10.6(9) . .
C58 C59 C60 C61 -3.7(9) . .
N1 C59 C60 C61 173.1(6) . .
N42 C56 C61 C60 -176.6(9) . .
C57 C56 C61 C60 2.0(12) . .
C59 C60 C61 C56 2.3(11) . .
C163 N3 C64 C69 14.8(17) . .
C71 N3 C64 C69 160.4(12) . .
C163 N3 C64 C65 -169.9(12) . .
C71 N3 C64 C65 -24.3(16) . .
C69 C64 C65 C66 7.7(19) . .
N3 C64 C65 C66 -167.2(10) . .
C64 C65 C66 C67 -3.5(16) . .
C65 C66 C67 C68 3.1(16) . .
C65 C66 C67 N2 179.4(10) . .
C86 N2 C67 C66 -15.6(16) . .
C70 N2 C67 C66 -158.7(16) . .
C86 N2 C67 C68 160.9(11) . .
C70 N2 C67 C68 18(2) . .
C66 C67 C68 C69 -5.5(15) . .
N2 C67 C68 C69 178.3(10) . .
C65 C64 C69 C68 -10.2(18) . .
N3 C64 C69 C68 165.0(9) . .
C67 C68 C69 C64 9.0(16) . .
N7 N4 C72 C42 -18(3) . .
C78 N4 C72 C42 -45(4) . .
C96 N4 C72 C42 -178(2) . .
N7 N4 C72 C76 169.5(14) . .
C78 N4 C72 C76 143(2) . .
C96 N4 C72 C76 10(3) . .
C78 N4 C72 N7 -27(2) . .
C96 N4 C72 N7 -160(3) . .
C77 C42 C72 N4 -169(2) . .
C77 C42 C72 C76 2.8(19) . .
C77 C42 C72 N7 177.4(12) . .
C78 N7 C72 N4 29(2) . .
C79 N7 C72 N4 179(3) . .
C78 N7 C72 C42 -163(2) . .
N4 N7 C72 C42 168.5(17) . .
C79 N7 C72 C42 -12(3) . .
C78 N7 C72 C76 8(3) . .
N4 N7 C72 C76 -21(3) . .
C79 N7 C72 C76 158(3) . .
C81 N8 C74 C75 -175.9(19) . .
C82 N8 C74 C75 17(2) . .
C81 N8 C74 C77 -9(3) . .
C82 N8 C74 C77 -176.3(15) . .
C77 C74 C75 C76 5(3) . .
N8 C74 C75 C76 171.7(17) . .
C74 C75 C76 C72 -1(3) . .
N4 C72 C76 C75 171.6(15) . .
C42 C72 C76 C75 -3(2) . .
N7 C72 C76 C75 -172.2(19) . .
C72 C42 C77 C74 0.9(19) . .
C75 C74 C77 C42 -5(2) . .
N8 C74 C77 C42 -172.7(14) . .
C79 N7 C78 N4 178(2) . .
C72 N7 C78 N4 -22.0(17) . .
C72 N4 C78 N7 34(3) . .
C96 N4 C78 N7 175(2) . .
C41 C40 C80 C53 1.1(9) . .
C92 C53 C80 C40 -0.9(8) . .
C52 C53 C80 C40 176.1(5) . .
O14 C54 C83 N5 -179(3) . .
C91 N6 C87 C88 168.3(13) . .
C90 N6 C87 C88 -20(2) . .
C91 N6 C87 C89 -9(2) . 2
C90 N6 C87 C89 162.6(15) . 2
C89 C87 C88 C89 -0.9(16) 2 .
N6 C87 C88 C89 -178.4(11) . .
C87 C88 C89 C87 0.9(16) . 2
C80 C53 C92 C43 -1.9(7) . .
C52 C53 C92 C43 -178.7(5) . .
C41 C43 C92 C53 4.4(7) . .
C44 C43 C92 C53 -175.7(4) . .
C56 N42 C93 C98 -95.3(12) . .
C85 N42 C93 C98 132.0(12) . .
MN2 O23 C95 N159 154(5) . .
C84 N159 C95 O23 164(5) . .
C73 N159 C95 O23 -12(6) . .
C56 N42 C98 C93 99.8(16) . .
C85 N42 C98 C93 -110.4(18) . .
C47 C46 C172 O17 -1.8(8) . .
C45 C46 C172 O17 178.5(5) . .
C47 C46 C172 C41 176.7(5) . .
C45 C46 C172 C41 -3.0(7) . .
C40 C41 C172 O17 4.1(9) . .
C43 C41 C172 O17 -177.3(6) . .
C40 C41 C172 C46 -174.4(5) . .
C43 C41 C172 C46 4.3(8) . .
