#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:34:16 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190188 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/08/7040868.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_7040868
loop_
_publ_author_name
'Zhang, Lei'
'Chimamkpam, Theresa'
'Onet, Camelia I.'
'Zhu, Nianyong'
'Clérac, Rodolphe'
'Schmitt, Wolfgang'
_publ_section_title
;
 Anion-directed supramolecular chemistry modulating the magnetic
 properties of nanoscopic Mn coordination clusters: from polynuclear
 high-spin complexes to SMMs.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17705
_journal_page_last               17713
_journal_paper_doi               10.1039/c6dt02642g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C126 H232 Cl5 Mn19 N18 O65 P18'
_chemical_formula_weight         4817.85
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-05 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.77(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.261(5)
_cell_length_b                   29.077(6)
_cell_length_c                   30.460(6)
_cell_measurement_reflns_used    6543
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5560
_cell_measurement_theta_min      2.7860
_cell_volume                     20778(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.1088
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            120476
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         0.868
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9856
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.077
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2116
_refine_ls_number_reflns         36656
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0640P)²+220.4016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24749
_reflns_number_total             36656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02642g2.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 7040867--7040870.cif.'
_cod_database_code               7040868
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.43594(6) 0.06655(5) 0.41789(6) 0.0321(4) Uani 1 1 d . . .
Mn2 Mn 0.56265(6) -0.04217(5) 0.43915(6) 0.0357(4) Uani 1 1 d . . .
Mn3 Mn 0.59810(6) 0.07129(5) 0.54028(6) 0.0346(4) Uani 1 1 d . . .
Mn4 Mn 0.54993(6) 0.09845(5) 0.00817(5) 0.0187(3) Uani 1 1 d . . .
Mn5 Mn 0.61187(6) -0.04069(5) -0.00267(5) 0.0189(3) Uani 1 1 d . . .
Mn6 Mn 0.54811(6) -0.00911(5) 0.10988(5) 0.0187(3) Uani 1 1 d . . .
Mn7 Mn 0.06486(7) 0.69513(5) 0.02985(5) 0.0272(4) Uani 1 1 d . . .
Mn8 Mn 0.06505(6) 0.71374(5) -0.12384(5) 0.0164(3) Uani 1 1 d . . .
Mn9 Mn -0.04607(6) 0.65071(5) -0.12842(5) 0.0202(3) Uani 1 1 d . . .
Mn10 Mn -0.13374(6) 0.83145(5) -0.20004(4) 0.0155(3) Uani 1 1 d . . .
Mn11 Mn -0.15551(6) 0.70761(5) -0.11216(5) 0.0167(3) Uani 1 1 d . . .
Mn12 Mn -0.05519(5) 0.88226(4) -0.10419(5) 0.0146(3) Uani 1 1 d . . .
Mn13 Mn -0.04159(6) 0.76156(5) -0.10476(5) 0.0165(3) Uani 1 1 d . . .
Mn14 Mn 0.02645(6) 0.82083(5) -0.01435(4) 0.0158(3) Uani 1 1 d . . .
Mn15 Mn -0.12946(6) 0.72051(5) -0.20749(4) 0.0168(3) Uani 1 1 d . . .
Mn16 Mn -0.16247(5) 0.82151(5) -0.10637(5) 0.0152(3) Uani 1 1 d . . .
Mn17 Mn -0.02134(5) 0.78150(5) -0.20469(4) 0.0156(3) Uani 1 1 d . . .
Mn18 Mn 0.05962(6) 0.82857(5) -0.10494(5) 0.0159(3) Uani 1 1 d . . .
Mn19 Mn -0.08047(6) 0.75912(5) -0.01805(5) 0.0159(3) Uani 1 1 d . . .
P1 P 0.56640(11) 0.06602(9) 0.42867(11) 0.0350(7) Uani 1 1 d . . .
P2 P 0.43158(12) -0.03277(9) 0.37328(11) 0.0364(7) Uani 1 1 d . . .
P3 P 0.34490(11) 0.02653(9) 0.45752(11) 0.0349(7) Uani 1 1 d . . .
P4 P 0.48088(11) 0.12449(9) 0.51313(11) 0.0310(7) Uani 1 1 d . . .
P5 P 0.64538(10) 0.03373(8) 0.07963(8) 0.0192(5) Uani 1 1 d . . .
P6 P 0.42386(11) 0.10257(8) -0.06823(8) 0.0193(5) Uani 1 1 d . . .
P7 P 0.57982(11) 0.04575(9) -0.07154(8) 0.0206(5) Uani 1 1 d . . .
P8 P 0.49068(11) 0.08990(8) 0.08346(8) 0.0204(5) Uani 1 1 d . . .
P9 P -0.05471(11) 0.64691(8) -0.02273(9) 0.0220(6) Uani 1 1 d . . .
P10 P 0.13480(10) 0.75467(8) -0.01615(8) 0.0193(5) Uani 1 1 d . . .
P11 P 0.06754(12) 0.60528(9) -0.13015(10) 0.0289(6) Uani 1 1 d . . .
P12 P -0.13464(10) 0.78395(9) -0.28644(8) 0.0195(5) Uani 1 1 d . . .
P13 P 0.10508(10) 0.78734(8) -0.17461(8) 0.0188(5) Uani 1 1 d . . .
P14 P 0.02093(11) 0.77436(9) 0.07355(8) 0.0222(6) Uani 1 1 d . . .
P15 P 0.06243(10) 0.91063(8) -0.04521(8) 0.0179(5) Uani 1 1 d . . .
P16 P -0.17096(11) 0.63153(9) -0.18335(9) 0.0236(6) Uani 1 1 d . . .
P17 P -0.20923(10) 0.75785(8) -0.05363(8) 0.0185(5) Uani 1 1 d . . .
P18 P -0.17543(10) 0.90987(8) -0.15920(8) 0.0176(5) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.0000 0.5000 0.0400(10) Uani 1 2 d S . P
Cl2 Cl 0.5000 0.0000 0.0000 0.0265(8) Uani 1 2 d S . P
Cl3 Cl -0.03175(9) 0.87046(7) -0.18494(7) 0.0195(5) Uani 1 1 d . . .
Cl4 Cl -0.20916(9) 0.77067(8) -0.18906(7) 0.0196(5) Uani 1 1 d . . .
Cl5 Cl -0.03087(10) 0.69253(8) -0.20979(8) 0.0233(5) Uani 1 1 d . . .
Cl6 Cl -0.08343(9) 0.85867(7) -0.03096(7) 0.0183(5) Uani 1 1 d . . .
O1 O 0.3701(3) 0.0393(3) 0.5084(4) 0.092(4) Uani 1 1 d . . .
O2 O 0.3691(3) 0.0552(4) 0.4290(5) 0.140(7) Uani 1 1 d . . .
O3 O 0.5217(5) 0.0503(3) 0.1121(3) 0.079(4) Uani 1 1 d . . .
O4 O -0.0878(2) 0.7766(2) -0.1897(2) 0.0167(13) Uani 1 1 d . . .
O5 O -0.0016(2) 0.83327(19) -0.08224(18) 0.0120(12) Uani 1 1 d . . .
O6 O -0.1001(2) 0.70339(19) -0.14149(19) 0.0139(13) Uani 1 1 d . . .
O7 O -0.2137(3) 0.7168(2) -0.0875(2) 0.0182(14) Uani 1 1 d . . .
O8 O -0.1213(2) 0.76555(19) -0.08630(19) 0.0135(13) Uani 1 1 d . . .
O9 O -0.0119(2) 0.7640(2) -0.02829(19) 0.0171(13) Uani 1 1 d . . .
O10 O -0.1997(2) 0.8785(2) -0.1302(2) 0.0190(14) Uani 1 1 d . . .
O11 O 0.0234(2) 0.77266(19) -0.1374(2) 0.0145(13) Uani 1 1 d . . .
O12 O 0.0015(3) 0.9266(2) -0.0752(2) 0.0207(14) Uani 1 1 d . . .
O13 O -0.1536(3) 0.7576(2) -0.0109(2) 0.0220(14) Uani 1 1 d . . .
O14 O -0.1083(2) 0.83520(19) -0.13382(19) 0.0127(12) Uani 1 1 d . . .
O15 O -0.0381(3) 0.6236(2) -0.0606(2) 0.0271(16) Uani 1 1 d . . .
O16 O 0.0470(3) 0.7912(2) -0.2162(2) 0.0218(14) Uani 1 1 d . . .
O17 O -0.1111(3) 0.6120(2) -0.1606(2) 0.0260(15) Uani 1 1 d . . .
O18 O 0.0624(2) 0.8805(2) -0.0039(2) 0.0194(14) Uani 1 1 d . . .
O19 O 0.1111(2) 0.8251(2) -0.1373(2) 0.0189(14) Uani 1 1 d . . .
O20 O 0.0957(2) 0.7956(2) -0.0358(2) 0.0190(14) Uani 1 1 d . . .
O21 O 0.3494(3) -0.0238(2) 0.4511(2) 0.0277(16) Uani 1 1 d . . .
O22 O -0.1150(2) 0.9263(2) -0.1305(2) 0.0190(14) Uani 1 1 d . . .
O23 O 0.0887(2) 0.8863(2) -0.0771(2) 0.0189(14) Uani 1 1 d . . .
O24 O 0.0111(3) 0.6945(2) -0.0991(2) 0.0188(14) Uani 1 1 d . . .
O25 O 0.0420(3) 0.8139(2) 0.0513(2) 0.0234(15) Uani 1 1 d . . .
O26 O 0.1138(2) 0.7390(2) -0.1531(2) 0.0200(14) Uani 1 1 d . . .
O27 O -0.1914(3) 0.6538(2) -0.1461(2) 0.0251(15) Uani 1 1 d . . .
O28 O -0.0939(3) 0.6877(2) -0.0440(2) 0.0226(15) Uani 1 1 d . . .
O30 O -0.2173(2) 0.8039(2) -0.0807(2) 0.0169(13) Uani 1 1 d . . .
O31 O 0.1286(3) 0.7190(2) -0.0549(2) 0.0257(15) Uani 1 1 d . . .
O32 O -0.1535(3) 0.7381(2) -0.2721(2) 0.0214(14) Uani 1 1 d . . .
O33 O 0.5224(3) 0.1103(2) 0.0561(3) 0.040(2) Uani 1 1 d . . .
O34 O 0.0911(3) 0.6530(2) -0.1305(2) 0.0244(15) Uani 1 1 d . . .
O35 O -0.0430(3) 0.7643(2) 0.0481(2) 0.0232(15) Uani 1 1 d . . .
O36 O -0.0695(3) 0.7868(2) -0.2705(2) 0.0220(15) Uani 1 1 d . . .
O37 O -0.1579(2) 0.8247(2) -0.2663(2) 0.0178(14) Uani 1 1 d . . .
O38 O 0.0562(3) 0.7310(2) 0.0771(2) 0.0293(16) Uani 1 1 d . . .
O40 O -0.1783(2) 0.8850(2) -0.2051(2) 0.0169(13) Uani 1 1 d . . .
O41 O -0.0024(3) 0.6622(2) 0.0199(2) 0.0273(16) Uani 1 1 d . . .
O42 O 0.0049(3) 0.6046(2) -0.1357(2) 0.0260(15) Uani 1 1 d . . .
O44 O 0.5221(3) 0.0332(3) -0.1058(2) 0.0374(19) Uani 1 1 d . . .
O45 O -0.1739(3) 0.6665(2) -0.2224(2) 0.0222(15) Uani 1 1 d . . .
O46 O 0.1225(3) 0.7338(2) 0.0254(2) 0.0285(16) Uani 1 1 d . . .
O47 O 0.5051(3) 0.0773(3) 0.4111(2) 0.0329(17) Uani 1 1 d . . .
O48 O 0.4270(4) 0.0675(3) -0.1034(2) 0.055(3) Uani 1 1 d . . .
O50 O 0.1035(3) 0.5802(3) -0.0831(3) 0.047(2) Uani 1 1 d . . .
O53 O 0.5434(4) 0.1170(3) 0.5307(6) 0.138(7) Uani 1 1 d . . .
O54 O 0.5769(6) 0.0839(3) -0.0393(4) 0.107(5) Uani 1 1 d . . .
O55 O 0.6163(3) 0.0755(2) 0.0532(3) 0.057(3) Uani 1 1 d . . .
O59 O 0.4038(3) -0.0608(3) 0.3996(3) 0.051(2) Uani 1 1 d . . .
O61 O 0.6516(3) -0.0025(3) 0.0470(3) 0.053(3) Uani 1 1 d . . .
O64 O 0.4536(4) 0.0996(2) 0.5417(3) 0.057(3) Uani 1 1 d . . .
O71 O 0.4219(6) 0.0175(3) 0.3758(4) 0.130(7) Uani 1 1 d . . .
O72 O 0.3907(4) 0.0852(3) -0.0404(4) 0.078(4) Uani 1 1 d . . .
O76 O 0.6110(3) 0.0053(4) -0.0449(3) 0.070(3) Uani 1 1 d . . .
O77 O 0.4528(4) 0.1137(2) 0.4622(3) 0.050(2) Uani 1 1 d . . .
O86 O 0.4314(3) 0.0779(4) 0.0531(4) 0.086(4) Uani 1 1 d . . .
O90 O 0.1171(3) 0.6489(3) 0.0848(3) 0.051(2) Uani 1 1 d . . .
O92 O 0.4938(3) -0.0430(4) 0.3885(3) 0.080(4) Uani 1 1 d . . .
O93 O 0.4818(4) 0.1188(3) -0.0377(3) 0.073(3) Uani 1 1 d . . .
O97 O 0.6166(4) 0.0159(5) 0.1107(2) 0.099(5) Uani 1 1 d . . .
O100 O 0.5771(5) 0.0168(3) 0.4217(5) 0.111(5) Uani 1 1 d . . .
O101 O 0.5967(5) 0.0796(4) 0.4786(3) 0.118(6) Uani 1 1 d . . .
N1 N 0.3891(4) 0.1162(3) 0.3610(3) 0.038(2) Uani 1 1 d . . .
N2 N 0.6096(4) -0.0785(3) 0.3988(3) 0.044(3) Uani 1 1 d . . .
N3 N 0.6721(3) 0.1197(3) 0.5698(3) 0.032(2) Uani 1 1 d . . .
N4 N 0.5886(3) 0.1685(3) 0.0140(3) 0.0228(18) Uani 1 1 d . . .
N5 N 0.6933(4) -0.0692(3) -0.0038(3) 0.028(2) Uani 1 1 d . . .
N6 N 0.5794(3) -0.0159(3) 0.1888(3) 0.0226(18) Uani 1 1 d . . .
C1 C 0.4000(5) -0.0482(4) 0.3115(4) 0.043(3) Uani 1 1 d . . .
C2 C -0.1656(4) 0.7863(4) -0.3504(3) 0.027(2) Uani 1 1 d . . .
C3 C 0.6408(4) 0.2535(3) 0.0224(4) 0.032(3) Uani 1 1 d . . .
H3A H 0.6594 0.2824 0.0252 0.038 Uiso 1 1 calc R U .
C4 C 0.7264(5) 0.1734(4) 0.6279(4) 0.043(3) Uani 1 1 d . . .
H4A H 0.7302 0.1922 0.6544 0.052 Uiso 1 1 calc R U .
C5 C 0.1607(4) 0.7569(4) -0.2302(4) 0.035(3) Uani 1 1 d . . .
H5A H 0.1679 0.7281 -0.2122 0.052 Uiso 1 1 calc R U .
H5B H 0.1236 0.7552 -0.2563 0.052 Uiso 1 1 calc R U .
H5C H 0.1906 0.7617 -0.2429 0.052 Uiso 1 1 calc R U .
C7 C 0.3370(4) 0.1085(4) 0.3313(3) 0.027(2) Uani 1 1 d . . .
H7A H 0.3216 0.0786 0.3313 0.033 Uiso 1 1 calc R U .
C8 C 0.2237(4) 0.7989(4) -0.0281(4) 0.044(3) Uani 1 1 d . . .
H8A H 0.2217 0.7762 -0.0525 0.067 Uiso 1 1 calc R U .
H8B H 0.1970 0.8240 -0.0422 0.067 Uiso 1 1 calc R U .
H8C H 0.2626 0.8111 -0.0142 0.067 Uiso 1 1 calc R U .
C9 C 0.6783(5) 0.1470(4) 0.6064(4) 0.043(3) Uani 1 1 d . . .
H9A H 0.6483 0.1485 0.6182 0.051 Uiso 1 1 calc R U .
C10 C 0.2471(4) 0.7348(4) 0.0315(4) 0.037(3) Uani 1 1 d . . .
H10A H 0.2453 0.7134 0.0061 0.056 Uiso 1 1 calc R U .
H10B H 0.2863 0.7458 0.0471 0.056 Uiso 1 1 calc R U .
H10C H 0.2350 0.7191 0.0546 0.056 Uiso 1 1 calc R U .
C11 C 0.6423(5) 0.2302(4) 0.0613(4) 0.045(3) Uani 1 1 d . . .
H11A H 0.6605 0.2432 0.0918 0.054 Uiso 1 1 calc R U .
C12 C -0.1445(5) 0.8290(4) -0.3666(3) 0.042(3) Uani 1 1 d . . .
H12A H -0.1561 0.8562 -0.3533 0.064 Uiso 1 1 calc R U .
H12B H -0.1029 0.8281 -0.3558 0.064 Uiso 1 1 calc R U .
H12C H -0.1609 0.8307 -0.4011 0.064 Uiso 1 1 calc R U .
C012 C 0.6640(6) -0.0711(6) 0.4086(5) 0.074(5) Uani 1 1 d . . .
H01A H 0.6809 -0.0450 0.4273 0.089 Uiso 1 1 calc R U .
C13 C 0.0783(4) 0.9904(4) 0.0058(4) 0.037(3) Uani 1 1 d . . .
H13A H 0.0406 1.0004 -0.0160 0.055 Uiso 1 1 calc R U .
H13B H 0.0740 0.9725 0.0315 0.055 Uiso 1 1 calc R U .
H13C H 0.1020 1.0175 0.0190 0.055 Uiso 1 1 calc R U .
C14 C 0.2688(4) 0.0401(4) 0.4366(5) 0.043(3) Uani 1 1 d . . .
C15 C 0.1120(5) 0.9886(4) -0.0614(4) 0.043(3) Uani 1 1 d . . .
H15A H 0.0741 0.9991 -0.0823 0.064 Uiso 1 1 calc R U .
H15B H 0.1365 1.0154 -0.0486 0.064 Uiso 1 1 calc R U .
H15C H 0.1288 0.9695 -0.0794 0.064 Uiso 1 1 calc R U .
C16 C -0.3234(4) 0.7543(4) -0.0761(4) 0.037(3) Uani 1 1 d . . .
H16A H -0.3244 0.7302 -0.0988 0.055 Uiso 1 1 calc R U .
H16B H -0.3554 0.7501 -0.0657 0.055 Uiso 1 1 calc R U .
H16C H -0.3264 0.7845 -0.0912 0.055 Uiso 1 1 calc R U .
C17 C 0.4708(4) 0.1854(3) 0.5201(4) 0.036(3) Uani 1 1 d . . .
C18 C -0.2177(6) 0.5494(4) -0.1741(4) 0.046(3) Uani 1 1 d . . .
H18A H -0.2292 0.5636 -0.1499 0.070 Uiso 1 1 calc R U .
H18B H -0.2438 0.5241 -0.1892 0.070 Uiso 1 1 calc R U .
H18C H -0.1788 0.5374 -0.1595 0.070 Uiso 1 1 calc R U .
C19 C 0.4081(5) 0.1947(4) 0.5034(4) 0.042(3) Uani 1 1 d . . .
H19A H 0.3900 0.1859 0.4701 0.062 Uiso 1 1 calc R U .
H19B H 0.3915 0.1767 0.5224 0.062 Uiso 1 1 calc R U .
H19C H 0.4017 0.2275 0.5069 0.062 Uiso 1 1 calc R U .
C20 C 0.3030(5) 0.1402(5) 0.3003(4) 0.045(3) Uani 1 1 d . . .
H20A H 0.2652 0.1327 0.2801 0.054 Uiso 1 1 calc R U .
C21 C 0.2402(4) 0.0114(4) 0.4623(4) 0.043(3) Uani 1 1 d . . .
H21A H 0.2576 0.0176 0.4963 0.065 Uiso 1 1 calc R U .
H21B H 0.1995 0.0190 0.4509 0.065 Uiso 1 1 calc R U .
H21C H 0.2448 -0.0213 0.4565 0.065 Uiso 1 1 calc R U .
C22 C 0.7166(4) 0.0515(3) 0.1178(3) 0.025(2) Uani 1 1 d . . .
C23 C 0.3851(4) 0.1514(3) -0.1017(3) 0.029(2) Uani 1 1 d . . .
C24 C 0.6214(4) 0.0678(3) -0.1047(3) 0.023(2) Uani 1 1 d . . .
C25 C 0.4856(4) 0.1335(3) 0.1245(3) 0.027(2) Uani 1 1 d . . .
C26 C 0.5866(4) 0.1917(3) -0.0237(4) 0.027(2) Uani 1 1 d . . .
H26A H 0.5668 0.1786 -0.0540 0.032 Uiso 1 1 calc R U .
C27 C 0.6119(5) 0.2345(3) -0.0214(4) 0.036(3) Uani 1 1 d . . .
H27A H 0.6093 0.2503 -0.0495 0.043 Uiso 1 1 calc R U .
C28 C 0.5917(7) 0.1085(5) -0.1334(6) 0.083(6) Uani 1 1 d . . .
H28A H 0.5535 0.0995 -0.1548 0.124 Uiso 1 1 calc R U .
H28B H 0.5887 0.1329 -0.1122 0.124 Uiso 1 1 calc R U .
H28C H 0.6136 0.1198 -0.1519 0.124 Uiso 1 1 calc R U .
C29 C 0.7002(6) -0.0761(3) -0.0442(4) 0.043(3) Uani 1 1 d . . .
H29A H 0.6696 -0.0699 -0.0731 0.052 Uiso 1 1 calc R U .
C30 C 0.6098(5) 0.0168(4) 0.2178(4) 0.036(3) Uani 1 1 d . . .
H30A H 0.6228 0.0422 0.2049 0.043 Uiso 1 1 calc R U .
C31 C 0.5641(5) -0.0520(4) 0.2076(4) 0.036(3) Uani 1 1 d . . .
H31A H 0.5441 -0.0762 0.1873 0.043 Uiso 1 1 calc R U .
C32 C -0.2610(4) 0.7038(3) -0.0092(3) 0.024(2) Uani 1 1 d . . .
H32A H -0.2248 0.7028 0.0180 0.035 Uiso 1 1 calc R U .
H32B H -0.2926 0.6988 0.0016 0.035 Uiso 1 1 calc R U .
H32C H -0.2613 0.6795 -0.0317 0.035 Uiso 1 1 calc R U .
C33 C -0.2678(4) 0.7514(3) -0.0338(3) 0.021(2) Uani 1 1 d . . .
C34 C -0.2198(5) 0.5857(4) -0.2119(4) 0.037(3) Uani 1 1 d . . .
C35 C 0.0157(6) 0.7515(4) 0.1583(4) 0.047(3) Uani 1 1 d . . .
H35A H -0.0243 0.7429 0.1414 0.071 Uiso 1 1 calc R U .
H35B H 0.0403 0.7252 0.1589 0.071 Uiso 1 1 calc R U .
H35C H 0.0213 0.7603 0.1908 0.071 Uiso 1 1 calc R U .
C37 C 0.2079(4) 0.7756(3) 0.0107(3) 0.025(2) Uani 1 1 d . . .
C38 C 0.1652(4) 0.9444(4) 0.0116(4) 0.035(3) Uani 1 1 d . . .
H38A H 0.1616 0.9264 0.0376 0.053 Uiso 1 1 calc R U .
H38B H 0.1820 0.9252 -0.0063 0.053 Uiso 1 1 calc R U .
H38C H 0.1897 0.9711 0.0245 0.053 Uiso 1 1 calc R U .
C39 C 0.1067(4) 0.9606(3) -0.0208(3) 0.023(2) Uani 1 1 d . . .
C40 C 0.1607(4) 0.7971(3) -0.1976(3) 0.023(2) Uani 1 1 d . . .
C41 C 0.2179(4) 0.7978(4) -0.1562(3) 0.028(2) Uani 1 1 d . . .
H41A H 0.2238 0.7684 -0.1395 0.042 Uiso 1 1 calc R U .
H41B H 0.2486 0.8028 -0.1681 0.042 Uiso 1 1 calc R U .
H41C H 0.2181 0.8228 -0.1345 0.042 Uiso 1 1 calc R U .
C42 C 0.1497(5) 0.8418(4) -0.2244(4) 0.043(3) Uani 1 1 d . . .
H42A H 0.1127 0.8403 -0.2507 0.064 Uiso 1 1 calc R U .
H42B H 0.1494 0.8671 -0.2032 0.064 Uiso 1 1 calc R U .
H42C H 0.1798 0.8471 -0.2369 0.064 Uiso 1 1 calc R U .
C43 C -0.2826(4) 0.9455(4) -0.1961(4) 0.037(3) Uani 1 1 d . . .
H43A H -0.2895 0.9259 -0.2239 0.056 Uiso 1 1 calc R U .
H43B H -0.2916 0.9283 -0.1721 0.056 Uiso 1 1 calc R U .
H43C H -0.3069 0.9729 -0.2053 0.056 Uiso 1 1 calc R U .
C44 C -0.2204(4) 0.9600(3) -0.1762(3) 0.026(2) Uani 1 1 d . . .
C45 C -0.2090(5) 0.9905(4) -0.1328(4) 0.039(3) Uani 1 1 d . . .
H45A H -0.1688 0.9997 -0.1202 0.059 Uiso 1 1 calc R U .
H45B H -0.2331 1.0180 -0.1418 0.059 Uiso 1 1 calc R U .
H45C H -0.2178 0.9735 -0.1086 0.059 Uiso 1 1 calc R U .
C46 C 0.0306(4) 0.7915(4) 0.1334(4) 0.033(3) Uani 1 1 d . . .
C47 C 0.5970(4) 0.1004(4) 0.3940(4) 0.036(3) Uani 1 1 d . . .
C48 C 0.7632(4) 0.1438(4) 0.5726(5) 0.044(3) Uani 1 1 d . . .
H48A H 0.7924 0.1420 0.5600 0.052 Uiso 1 1 calc R U .
C49 C 0.7691(4) 0.1714(4) 0.6098(4) 0.039(3) Uani 1 1 d . . .
H49A H 0.8025 0.1895 0.6235 0.046 Uiso 1 1 calc R U .
C50 C -0.0923(5) 0.6080(3) 0.0013(4) 0.032(3) Uani 1 1 d . . .
C51 C -0.1071(5) 0.6337(4) 0.0395(4) 0.043(3) Uani 1 1 d . . .
H51A H -0.0718 0.6436 0.0648 0.064 Uiso 1 1 calc R U .
H51B H -0.1306 0.6606 0.0254 0.064 Uiso 1 1 calc R U .
H51C H -0.1282 0.6131 0.0526 0.064 Uiso 1 1 calc R U .
C52 C -0.1466(5) 0.5920(4) -0.0387(4) 0.048(3) Uani 1 1 d . . .
H52A H -0.1364 0.5757 -0.0627 0.071 Uiso 1 1 calc R U .
H52B H -0.1679 0.5712 -0.0259 0.071 Uiso 1 1 calc R U .
H52C H -0.1703 0.6187 -0.0532 0.071 Uiso 1 1 calc R U .
C53 C -0.0543(5) 0.5661(4) 0.0242(4) 0.041(3) Uani 1 1 d . . .
H53A H -0.0197 0.5766 0.0497 0.062 Uiso 1 1 calc R U .
H53B H -0.0753 0.5451 0.0370 0.062 Uiso 1 1 calc R U .
H53C H -0.0440 0.5500 0.0003 0.062 Uiso 1 1 calc R U .
C54 C -0.2302(4) 0.7876(4) -0.3656(3) 0.039(3) Uani 1 1 d . . .
H54A H -0.2433 0.7596 -0.3549 0.059 Uiso 1 1 calc R U .
H54B H -0.2412 0.8146 -0.3517 0.059 Uiso 1 1 calc R U .
H54C H -0.2476 0.7895 -0.4002 0.059 Uiso 1 1 calc R U .
C55 C -0.1481(6) 0.7442(4) -0.3705(4) 0.051(3) Uani 1 1 d . . .
H55A H -0.1620 0.7166 -0.3598 0.076 Uiso 1 1 calc R U .
H55B H -0.1645 0.7457 -0.4051 0.076 Uiso 1 1 calc R U .
H55C H -0.1064 0.7431 -0.3598 0.076 Uiso 1 1 calc R U .
C56 C -0.2057(5) 0.9854(4) -0.2145(4) 0.040(3) Uani 1 1 d . . .
H56A H -0.1656 0.9947 -0.2017 0.060 Uiso 1 1 calc R U .
H56B H -0.2123 0.9649 -0.2416 0.060 Uiso 1 1 calc R U .
H56C H -0.2299 1.0127 -0.2248 0.060 Uiso 1 1 calc R U .
C57 C 0.0767(5) 0.5725(4) -0.1772(4) 0.042(3) Uani 1 1 d . . .
C58 C 0.0923(5) 0.8064(4) 0.1582(4) 0.042(3) Uani 1 1 d . . .
H58A H 0.1004 0.8323 0.1411 0.063 Uiso 1 1 calc R U .
H58B H 0.0986 0.8158 0.1906 0.063 Uiso 1 1 calc R U .
H58C H 0.1176 0.7806 0.1588 0.063 Uiso 1 1 calc R U .
C59 C -0.2649(5) 0.7884(4) 0.0022(4) 0.039(3) Uani 1 1 d . . .
H59A H -0.2287 0.7859 0.0291 0.058 Uiso 1 1 calc R U .
H59B H -0.2676 0.8188 -0.0125 0.058 Uiso 1 1 calc R U .
H59C H -0.2966 0.7844 0.0130 0.058 Uiso 1 1 calc R U .
C60 C 0.5860(6) -0.1158(4) 0.3725(5) 0.057(4) Uani 1 1 d . . .
H60A H 0.5468 -0.1218 0.3660 0.069 Uiso 1 1 calc R U .
C61 C 0.7133(4) 0.1178(4) 0.5529(4) 0.038(3) Uani 1 1 d . . .
H61A H 0.7089 0.0984 0.5267 0.046 Uiso 1 1 calc R U .
C62 C 0.4109(6) 0.1583(4) 0.3595(5) 0.079(6) Uani 1 1 d . . .
H62A H 0.4488 0.1651 0.3802 0.095 Uiso 1 1 calc R U .
C63 C 0.6047(5) -0.0223(5) 0.2841(4) 0.048(3) Uani 1 1 d . . .
H63A H 0.6127 -0.0241 0.3171 0.058 Uiso 1 1 calc R U .
C64 C 0.6229(5) 0.0150(5) 0.2657(4) 0.050(3) Uani 1 1 d . . .
H64A H 0.6440 0.0390 0.2857 0.061 Uiso 1 1 calc R U .
C65 C 0.7462(5) 0.0725(5) 0.0884(4) 0.057(4) Uani 1 1 d . . .
H65A H 0.7492 0.0497 0.0657 0.085 Uiso 1 1 calc R U .
H65B H 0.7244 0.0991 0.0714 0.085 Uiso 1 1 calc R U .
H65C H 0.7845 0.0824 0.1090 0.085 Uiso 1 1 calc R U .
C66 C 0.6246(6) 0.0303(4) -0.1383(5) 0.059(4) Uani 1 1 d . . .
H66A H 0.6439 0.0033 -0.1201 0.089 Uiso 1 1 calc R U .
H66B H 0.5859 0.0218 -0.1594 0.089 Uiso 1 1 calc R U .
H66C H 0.6459 0.0416 -0.1572 0.089 Uiso 1 1 calc R U .
C67 C 0.7515(8) -0.0923(4) -0.0448(6) 0.067(5) Uani 1 1 d . . .
H67A H 0.7553 -0.0981 -0.0742 0.080 Uiso 1 1 calc R U .
C68 C 0.6168(5) 0.1871(4) 0.0562(4) 0.037(3) Uani 1 1 d . . .
H68A H 0.6197 0.1703 0.0838 0.045 Uiso 1 1 calc R U .
C69 C 0.5754(5) -0.0563(5) 0.2550(4) 0.047(3) Uani 1 1 d . . .
H69A H 0.5630 -0.0825 0.2672 0.057 Uiso 1 1 calc R U .
C70 C 0.7364(5) -0.0766(5) 0.0360(4) 0.048(3) Uani 1 1 d . . .
H70A H 0.7313 -0.0705 0.0648 0.058 Uiso 1 1 calc R U .
C71 C 0.2103(5) 0.8091(4) 0.0497(4) 0.044(3) Uani 1 1 d . . .
H71A H 0.1850 0.8352 0.0361 0.067 Uiso 1 1 calc R U .
H71B H 0.1981 0.7935 0.0729 0.067 Uiso 1 1 calc R U .
H71C H 0.2495 0.8203 0.0654 0.067 Uiso 1 1 calc R U .
C72 C -0.2022(5) 0.5649(4) -0.2502(4) 0.047(3) Uani 1 1 d . . .
H72A H -0.1636 0.5522 -0.2359 0.070 Uiso 1 1 calc R U .
H72B H -0.2289 0.5403 -0.2663 0.070 Uiso 1 1 calc R U .
H72C H -0.2028 0.5887 -0.2731 0.070 Uiso 1 1 calc R U .
C73 C -0.0094(5) 0.8316(4) 0.1307(4) 0.046(3) Uani 1 1 d . . .
H73A H 0.0003 0.8575 0.1145 0.070 Uiso 1 1 calc R U .
H73B H -0.0488 0.8221 0.1130 0.070 Uiso 1 1 calc R U .
H73C H -0.0053 0.8409 0.1627 0.070 Uiso 1 1 calc R U .
C75 C 0.3349(6) -0.0426(5) 0.2952(5) 0.085(6) Uani 1 1 d . . .
H75A H 0.3205 -0.0625 0.3143 0.128 Uiso 1 1 calc R U .
H75B H 0.3258 -0.0105 0.2991 0.128 Uiso 1 1 calc R U .
H75C H 0.3170 -0.0513 0.2618 0.128 Uiso 1 1 calc R U .
C76 C 0.2436(5) 0.0316(6) 0.3850(5) 0.070(5) Uani 1 1 d . . .
H76A H 0.2629 0.0507 0.3690 0.104 Uiso 1 1 calc R U .
H76B H 0.2482 -0.0009 0.3787 0.104 Uiso 1 1 calc R U .
H76C H 0.2029 0.0393 0.3731 0.104 Uiso 1 1 calc R U .
C77 C 0.4121(6) -0.0992(4) 0.3052(5) 0.063(4) Uani 1 1 d . . .
H77A H 0.3961 -0.1183 0.3238 0.094 Uiso 1 1 calc R U .
H77B H 0.3944 -0.1076 0.2718 0.094 Uiso 1 1 calc R U .
H77C H 0.4533 -0.1041 0.3162 0.094 Uiso 1 1 calc R U .
C78 C 0.3248(7) 0.1824(5) 0.2993(4) 0.061(4) Uani 1 1 d . . .
H78A H 0.3026 0.2054 0.2784 0.074 Uiso 1 1 calc R U .
C79 C 0.7897(5) -0.0931(5) 0.0385(6) 0.071(5) Uani 1 1 d . . .
H79A H 0.8196 -0.0992 0.0679 0.086 Uiso 1 1 calc R U .
C80 C 0.1399(5) 0.5729(5) -0.1705(5) 0.060(4) Uani 1 1 d . . .
H80A H 0.1522 0.6046 -0.1721 0.090 Uiso 1 1 calc R U .
H80B H 0.1625 0.5597 -0.1396 0.090 Uiso 1 1 calc R U .
H80C H 0.1454 0.5546 -0.1955 0.090 Uiso 1 1 calc R U .
C81 C -0.2798(5) 0.6053(4) -0.2344(5) 0.055(4) Uani 1 1 d . . .
H81A H -0.2913 0.6188 -0.2098 0.082 Uiso 1 1 calc R U .
H81B H -0.2803 0.6292 -0.2573 0.082 Uiso 1 1 calc R U .
H81C H -0.3064 0.5807 -0.2505 0.082 Uiso 1 1 calc R U .
C82 C 0.2646(6) 0.0917(4) 0.4480(8) 0.113(8) Uani 1 1 d . . .
H82A H 0.2816 0.0963 0.4823 0.169 Uiso 1 1 calc R U .
H82B H 0.2851 0.1103 0.4327 0.169 Uiso 1 1 calc R U .
H82C H 0.2245 0.1010 0.4364 0.169 Uiso 1 1 calc R U .
C83 C 0.5439(6) 0.1479(5) 0.1568(5) 0.077(5) Uani 1 1 d . . .
H83A H 0.5646 0.1212 0.1746 0.116 Uiso 1 1 calc R U .
H83B H 0.5647 0.1607 0.1381 0.116 Uiso 1 1 calc R U .
H83C H 0.5407 0.1713 0.1789 0.116 Uiso 1 1 calc R U .
C84 C 0.7962(7) -0.1000(5) -0.0041(8) 0.074(6) Uani 1 1 d . . .
H84A H 0.8317 -0.1101 -0.0047 0.089 Uiso 1 1 calc R U .
C85 C 0.3798(7) 0.1914(4) 0.3291(6) 0.092(7) Uani 1 1 d . . .
H85A H 0.3962 0.2207 0.3286 0.111 Uiso 1 1 calc R U .
C86 C 0.4960(7) 0.2128(4) 0.4900(8) 0.103(8) Uani 1 1 d . . .
H86A H 0.4770 0.2041 0.4568 0.155 Uiso 1 1 calc R U .
H86B H 0.4903 0.2458 0.4936 0.155 Uiso 1 1 calc R U .
H86C H 0.5369 0.2063 0.5003 0.155 Uiso 1 1 calc R U .
C87 C 0.5889(10) 0.1494(5) 0.4012(5) 0.109(8) Uani 1 1 d . . .
H87A H 0.6077 0.1569 0.4348 0.163 Uiso 1 1 calc R U .
H87B H 0.6056 0.1679 0.3827 0.163 Uiso 1 1 calc R U .
H87C H 0.5481 0.1561 0.3909 0.163 Uiso 1 1 calc R U .
C88 C 0.6734(9) -0.1360(10) 0.3673(7) 0.116(10) Uani 1 1 d . . .
H88A H 0.6967 -0.1559 0.3575 0.139 Uiso 1 1 calc R U .
C90 C 0.0584(7) 0.5230(5) -0.1746(7) 0.091(6) Uani 1 1 d . . .
H90A H 0.0819 0.5097 -0.1440 0.137 Uiso 1 1 calc R U .
H90B H 0.0182 0.5224 -0.1781 0.137 Uiso 1 1 calc R U .
H90C H 0.0633 0.5051 -0.2001 0.137 Uiso 1 1 calc R U .
C91 C 0.0405(7) 0.5937(6) -0.2247(5) 0.093(6) Uani 1 1 d . . .
H91A H 0.0526 0.6255 -0.2260 0.139 Uiso 1 1 calc R U .
H91B H 0.0454 0.5759 -0.2503 0.139 Uiso 1 1 calc R U .
H91C H 0.0003 0.5932 -0.2283 0.139 Uiso 1 1 calc R U .
C92 C 0.4542(8) 0.1734(5) 0.0976(5) 0.101(7) Uani 1 1 d . . .
H92A H 0.4161 0.1637 0.0766 0.152 Uiso 1 1 calc R U .
H92B H 0.4508 0.1968 0.1196 0.152 Uiso 1 1 calc R U .
H92C H 0.4748 0.1863 0.0788 0.152 Uiso 1 1 calc R U .
C93 C 0.3264(6) 0.1370(5) -0.1322(6) 0.090(6) Uani 1 1 d . . .
H93A H 0.3067 0.1247 -0.1124 0.136 Uiso 1 1 calc R U .
H93B H 0.3053 0.1636 -0.1500 0.136 Uiso 1 1 calc R U .
H93C H 0.3284 0.1132 -0.1543 0.136 Uiso 1 1 calc R U .
C94 C 0.6584(8) 0.0903(10) 0.4084(11) 0.25(2) Uani 1 1 d . . .
H94A H 0.6636 0.0576 0.4035 0.372 Uiso 1 1 calc R U .
H94B H 0.6744 0.1087 0.3893 0.372 Uiso 1 1 calc R U .
H94C H 0.6780 0.0979 0.4419 0.372 Uiso 1 1 calc R U .
C95 C 0.7488(7) 0.0102(5) 0.1434(6) 0.116(9) Uani 1 1 d . . .
H95A H 0.7517 -0.0122 0.1204 0.174 Uiso 1 1 calc R U .
H95B H 0.7870 0.0195 0.1645 0.174 Uiso 1 1 calc R U .
H95C H 0.7285 -0.0036 0.1620 0.174 Uiso 1 1 calc R U .
C96 C 0.6804(6) 0.0793(7) -0.0710(5) 0.101(7) Uani 1 1 d . . .
H96A H 0.6982 0.0517 -0.0530 0.151 Uiso 1 1 calc R U .
H96B H 0.7032 0.0902 -0.0888 0.151 Uiso 1 1 calc R U .
H96C H 0.6783 0.1033 -0.0492 0.151 Uiso 1 1 calc R U .
C97 C 0.4143(7) 0.1701(7) -0.1329(7) 0.122(9) Uani 1 1 d . . .
H97A H 0.4531 0.1798 -0.1133 0.183 Uiso 1 1 calc R U .
H97B H 0.4160 0.1462 -0.1549 0.183 Uiso 1 1 calc R U .
H97C H 0.3929 0.1966 -0.1507 0.183 Uiso 1 1 calc R U .
C98 C 0.3829(9) 0.1885(5) -0.0674(5) 0.110(8) Uani 1 1 d . . .
H98A H 0.4217 0.1977 -0.0476 0.164 Uiso 1 1 calc R U .
H98B H 0.3621 0.2152 -0.0851 0.164 Uiso 1 1 calc R U .
H98C H 0.3633 0.1765 -0.0473 0.164 Uiso 1 1 calc R U .
C99 C 0.4245(8) -0.0179(6) 0.2828(5) 0.108(8) Uani 1 1 d . . .
H99A H 0.4166 0.0144 0.2870 0.162 Uiso 1 1 calc R U .
H99B H 0.4658 -0.0226 0.2937 0.162 Uiso 1 1 calc R U .
H99C H 0.4069 -0.0261 0.2493 0.162 Uiso 1 1 calc R U .
C100 C 0.4995(10) 0.1986(5) 0.5710(5) 0.148(12) Uani 1 1 d . . .
H10M H 0.5405 0.1923 0.5813 0.222 Uiso 1 1 calc R U .
H10N H 0.4936 0.2314 0.5747 0.222 Uiso 1 1 calc R U .
H10O H 0.4834 0.1806 0.5902 0.222 Uiso 1 1 calc R U .
C101 C 0.5692(9) 0.0880(7) 0.3436(6) 0.124(9) Uani 1 1 d . . .
H10J H 0.5751 0.0552 0.3396 0.186 Uiso 1 1 calc R U .
H10K H 0.5283 0.0943 0.3330 0.186 Uiso 1 1 calc R U .
H10L H 0.5858 0.1061 0.3248 0.186 Uiso 1 1 calc R U .
C102 C 0.7119(6) 0.0858(7) 0.1524(6) 0.104(8) Uani 1 1 d . . .
H10G H 0.6924 0.0718 0.1716 0.157 Uiso 1 1 calc R U .
H10H H 0.7501 0.0957 0.1730 0.157 Uiso 1 1 calc R U .
H10I H 0.6900 0.1124 0.1354 0.157 Uiso 1 1 calc R U .
C103 C 0.4566(9) 0.1109(7) 0.1561(6) 0.115(7) Uani 1 1 d . U .
H10D H 0.4795 0.0847 0.1730 0.172 Uiso 1 1 calc R U .
H10E H 0.4537 0.1335 0.1790 0.172 Uiso 1 1 calc R U .
H10F H 0.4184 0.1003 0.1362 0.172 Uiso 1 1 calc R U .
C104 C 0.6973(7) -0.0983(12) 0.3939(6) 0.140(14) Uani 1 1 d . . .
H10P H 0.7365 -0.0914 0.4018 0.167 Uiso 1 1 calc R U .
C105 C 0.6156(8) -0.1462(5) 0.3543(6) 0.073(5) Uani 1 1 d . . .
H10Q H 0.5978 -0.1715 0.3347 0.088 Uiso 1 1 calc R U .
O1W O 0.0761(3) 0.6567(2) -0.0189(2) 0.0357(18) Uani 1 1 d . . .
N1W N 0.0902(6) 0.5306(6) 0.0590(5) 0.093(5) Uani 1 1 d . . .
C1W C 0.0757(7) 0.5141(6) 0.0905(6) 0.083(6) Uani 1 1 d . . .
C2W C 0.0600(7) 0.4934(5) 0.1283(6) 0.071(4) Uani 1 1 d . . .
N2W N 0.0890(10) 0.4351(8) 0.3461(8) 0.179(9) Uiso 1 1 d D . .
C3W C 0.1093(8) 0.4073(6) 0.3290(7) 0.095(6) Uiso 1 1 d D . .
C4W C 0.1195(6) 0.3692(5) 0.3047(5) 0.069(4) Uiso 1 1 d D . .
N3W N -0.0558(8) 0.1220(7) 0.3555(6) 0.126(6) Uiso 1 1 d D . .
C5W C -0.0254(8) 0.1183(7) 0.3330(6) 0.097(6) Uiso 1 1 d D . .
C6W C 0.0058(8) 0.1181(7) 0.3006(6) 0.097(6) Uiso 1 1 d D . .
N4W N -0.1033(8) 0.0329(6) 0.2560(5) 0.110(6) Uani 1 1 d D . .
C7W C -0.0906(6) 0.0379(6) 0.2235(5) 0.070(4) Uani 1 1 d D . .
C8W C -0.0770(8) 0.0481(7) 0.1823(6) 0.095(6) Uani 1 1 d D . .
N5W N 0.2387(13) 0.5197(11) 0.0943(11) 0.238(13) Uiso 1 1 d D . .
C9W C 0.2097(18) 0.5478(12) 0.0669(13) 0.253(19) Uiso 1 1 d D . .
C10W C 0.1900(9) 0.5853(8) 0.0333(8) 0.115(7) Uiso 1 1 d D . .
N6W N 0.4114(11) 0.2396(9) 0.2091(10) 0.202(11) Uiso 1 1 d D . .
C11W C 0.3746(11) 0.2107(8) 0.1980(9) 0.150(10) Uiso 1 1 d D . .
C12W C 0.3354(8) 0.1720(6) 0.1817(6) 0.093(6) Uiso 1 1 d D . .
N7W N 0.6490(11) 0.2373(9) 0.6842(9) 0.187(10) Uiso 1 1 d D . .
C13W C 0.6061(11) 0.2294(10) 0.6914(10) 0.156(10) Uiso 1 1 d D . .
C14W C 0.5566(11) 0.2234(9) 0.7043(9) 0.150(9) Uiso 1 1 d D . .
N8W N 0.1206(15) -0.0776(14) 0.1814(12) 0.295(18) Uiso 1 1 d D . .
C15W C 0.0825(15) -0.0613(13) 0.1487(12) 0.213(15) Uiso 1 1 d D . .
C16W C 0.0353(12) -0.0363(10) 0.1181(10) 0.151(10) Uiso 1 1 d D . .
N9W N 0.7056(13) 0.1087(12) 0.2673(11) 0.246(14) Uiso 1 1 d D . .
C17W C 0.7528(13) 0.0915(12) 0.2868(12) 0.204(14) Uiso 1 1 d D . .
C18W C 0.8110(12) 0.0797(10) 0.3161(10) 0.162(10) Uiso 1 1 d D . .
N10W N 0.5409(17) 0.2244(14) -0.1828(14) 0.32(2) Uiso 1 1 d D . .
C19W C 0.5052(16) 0.1976(13) -0.2087(14) 0.095(11) Uiso 0.5 1 d D . P
C20W C 0.479(2) 0.1625(17) -0.2421(18) 0.17(2) Uiso 0.5 1 d D . P
C21W C 0.5316(18) 0.2383(15) -0.1498(14) 0.105(13) Uiso 0.5 1 d D . P
C22W C 0.495(2) 0.250(2) -0.126(2) 0.18(2) Uiso 0.5 1 d D . P
N11W N 0.673(2) 0.201(2) 0.3008(19) 0.47(4) Uiso 1 1 d D . .
C23W C 0.7205(17) 0.202(2) 0.331(2) 0.36(3) Uiso 1 1 d D . .
C24W C 0.7817(15) 0.1969(12) 0.3481(12) 0.191(13) Uiso 1 1 d D . .
N12W N 0.3153(17) -0.1738(13) 0.1973(12) 0.266(16) Uiso 1 1 d D . .
C25W C 0.270(2) -0.153(2) 0.189(2) 0.36(3) Uiso 1 1 d D . .
C26W C 0.243(2) -0.1485(18) 0.2234(17) 0.30(2) Uiso 1 1 d D . .
O2W O 0.0405(4) 0.5563(3) -0.0393(3) 0.063(3) Uiso 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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
O47 Mn1 O77 89.2(4) . .
O47 Mn1 O71 90.0(6) . .
O77 Mn1 O71 177.1(4) . .
O47 Mn1 O2 176.2(4) . .
O77 Mn1 O2 88.7(6) . .
O71 Mn1 O2 92.0(7) . .
O47 Mn1 N1 93.1(3) . .
O77 Mn1 N1 89.9(3) . .
O71 Mn1 N1 92.9(3) . .
O2 Mn1 N1 90.1(4) . .
O92 Mn2 O1 177.0(4) . 3_656
O92 Mn2 O64 90.1(5) . 3_656
O1 Mn2 O64 90.5(5) 3_656 3_656
O92 Mn2 O100 89.9(6) . .
O1 Mn2 O100 89.4(6) 3_656 .
O64 Mn2 O100 177.1(4) 3_656 .
O92 Mn2 N2 93.5(4) . .
O1 Mn2 N2 89.5(4) 3_656 .
O64 Mn2 N2 88.5(4) 3_656 .
O100 Mn2 N2 94.4(4) . .
O53 Mn3 O21 177.7(3) . 3_656
O53 Mn3 O59 89.0(6) . 3_656
O21 Mn3 O59 90.9(3) 3_656 3_656
O53 Mn3 O101 90.8(7) . .
O21 Mn3 O101 89.2(5) 3_656 .
O59 Mn3 O101 176.9(3) 3_656 .
O53 Mn3 N3 94.3(3) . .
O21 Mn3 N3 88.0(3) 3_656 .
O59 Mn3 N3 91.7(3) 3_656 .
O101 Mn3 N3 91.4(4) . .
O55 Mn4 O54 90.1(6) . .
O55 Mn4 O93 177.4(3) . .
O54 Mn4 O93 89.6(6) . .
O55 Mn4 O33 89.1(4) . .
O54 Mn4 O33 177.5(4) . .
O93 Mn4 O33 91.1(5) . .
O55 Mn4 N4 91.2(3) . .
O54 Mn4 N4 89.7(3) . .
O93 Mn4 N4 91.5(3) . .
O33 Mn4 N4 92.7(3) . .
O61 Mn5 O76 89.8(5) . .
O61 Mn5 O72 89.5(5) . 3_655
O76 Mn5 O72 176.6(4) . 3_655
O61 Mn5 O86 177.3(4) . 3_655
O76 Mn5 O86 89.7(5) . 3_655
O72 Mn5 O86 90.8(6) 3_655 3_655
O61 Mn5 N5 90.7(3) . .
O76 Mn5 N5 91.8(3) . .
O72 Mn5 N5 91.5(3) 3_655 .
O86 Mn5 N5 92.0(3) 3_655 .
O48 Mn6 O3 176.2(3) 3_655 .
O48 Mn6 O97 90.5(5) 3_655 .
O3 Mn6 O97 88.9(6) . .
O48 Mn6 O44 90.0(4) 3_655 3_655
O3 Mn6 O44 90.4(5) . 3_655
O97 Mn6 O44 177.1(3) . 3_655
O48 Mn6 N6 92.0(3) 3_655 .
O3 Mn6 N6 91.8(3) . .
O97 Mn6 N6 93.6(3) . .
O44 Mn6 N6 89.2(3) 3_655 .
O38 Mn7 O41 92.9(3) . .
O38 Mn7 O46 92.1(3) . .
O41 Mn7 O46 166.4(3) . .
O38 Mn7 O1W 178.4(3) . .
O41 Mn7 O1W 87.9(3) . .
O46 Mn7 O1W 87.3(3) . .
O38 Mn7 O90 87.9(3) . .
O41 Mn7 O90 93.6(3) . .
O46 Mn7 O90 99.1(3) . .
O1W Mn7 O90 90.8(3) . .
O24 Mn8 O26 173.1(3) . .
O24 Mn8 O34 95.5(3) . .
O26 Mn8 O34 90.0(3) . .
O24 Mn8 O11 86.1(2) . .
O26 Mn8 O11 87.4(2) . .
O34 Mn8 O11 162.5(3) . .
O24 Mn8 O31 91.1(3) . .
O26 Mn8 O31 92.9(3) . .
O34 Mn8 O31 90.4(3) . .
O11 Mn8 O31 107.0(2) . .
O24 Mn9 O42 95.6(3) . .
O24 Mn9 O17 173.0(3) . .
O42 Mn9 O17 90.9(3) . .
O24 Mn9 O6 85.6(2) . .
O42 Mn9 O6 161.8(3) . .
O17 Mn9 O6 87.5(3) . .
O24 Mn9 O15 90.6(3) . .
O42 Mn9 O15 91.5(3) . .
O17 Mn9 O15 91.9(3) . .
O6 Mn9 O15 106.7(2) . .
O14 Mn10 O37 177.2(3) . .
O14 Mn10 O40 89.8(2) . .
O37 Mn10 O40 93.0(3) . .
O14 Mn10 O4 85.8(2) . .
O37 Mn10 O4 91.5(2) . .
O40 Mn10 O4 175.4(3) . .
O14 Mn10 Cl3 82.38(18) . .
O37 Mn10 Cl3 97.77(19) . .
O40 Mn10 Cl3 99.75(19) . .
O4 Mn10 Cl3 80.82(18) . .
O14 Mn10 Cl4 83.21(18) . .
O37 Mn10 Cl4 95.8(2) . .
O40 Mn10 Cl4 97.05(19) . .
O4 Mn10 Cl4 81.30(18) . .
Cl3 Mn10 Cl4 157.75(8) . .
O14 Mn10 P12 150.08(18) . .
O37 Mn10 P12 27.19(18) . .
O40 Mn10 P12 120.15(18) . .
O4 Mn10 P12 64.29(18) . .
Cl3 Mn10 P12 92.27(8) . .
Cl4 Mn10 P12 91.81(8) . .
O14 Mn10 Mn16 31.86(17) . .
O37 Mn10 Mn16 148.32(19) . .
O40 Mn10 Mn16 79.79(18) . .
O4 Mn10 Mn16 95.79(17) . .
Cl3 Mn10 Mn16 113.81(7) . .
Cl4 Mn10 Mn16 55.24(6) . .
P12 Mn10 Mn16 144.88(7) . .
O14 Mn10 Mn12 31.66(17) . .
O37 Mn10 Mn12 149.7(2) . .
O40 Mn10 Mn12 81.02(18) . .
O4 Mn10 Mn12 95.73(17) . .
Cl3 Mn10 Mn12 54.74(6) . .
Cl4 Mn10 Mn12 114.39(7) . .
P12 Mn10 Mn12 144.96(7) . .
Mn16 Mn10 Mn12 60.05(4) . .
O14 Mn10 Mn15 97.24(17) . .
O37 Mn10 Mn15 80.10(19) . .
O40 Mn10 Mn15 147.97(19) . .
O4 Mn10 Mn15 32.23(17) . .
Cl3 Mn10 Mn15 112.13(7) . .
Cl4 Mn10 Mn15 53.28(6) . .
P12 Mn10 Mn15 57.54(6) . .
Mn16 Mn10 Mn15 89.83(5) . .
Mn12 Mn10 Mn15 119.72(5) . .
O14 Mn10 Mn17 96.68(18) . .
O37 Mn10 Mn17 81.25(18) . .
O40 Mn10 Mn17 150.37(19) . .
O4 Mn10 Mn17 32.00(17) . .
Cl3 Mn10 Mn17 52.97(6) . .
Cl4 Mn10 Mn17 112.40(7) . .
P12 Mn10 Mn17 58.03(6) . .
Mn16 Mn10 Mn17 119.33(5) . .
Mn12 Mn10 Mn17 89.43(5) . .
Mn15 Mn10 Mn17 59.85(4) . .
O7 Mn11 O27 92.8(3) . .
O7 Mn11 O8 90.6(2) . .
O27 Mn11 O8 172.1(3) . .
O7 Mn11 O6 174.2(3) . .
O27 Mn11 O6 88.7(3) . .
O8 Mn11 O6 87.3(2) . .
O7 Mn11 O28 92.5(3) . .
O27 Mn11 O28 109.2(3) . .
O8 Mn11 O28 77.7(2) . .
O6 Mn11 O28 92.3(2) . .
O7 Mn11 Mn19 82.32(18) . .
O27 Mn11 Mn19 152.0(2) . .
O8 Mn11 Mn19 35.69(16) . .
O6 Mn11 Mn19 98.98(17) . .
O28 Mn11 Mn19 44.04(17) . .
O7 Mn11 Mn13 135.04(18) . .
O27 Mn11 Mn13 132.2(2) . .
O8 Mn11 Mn13 44.68(17) . .
O6 Mn11 Mn13 43.62(17) . .
O28 Mn11 Mn13 75.90(17) . .
Mn19 Mn11 Mn13 59.03(4) . .
O7 Mn11 Mn15 141.70(19) . .
O27 Mn11 Mn15 79.7(2) . .
O8 Mn11 Mn15 93.23(17) . .
O6 Mn11 Mn15 33.24(16) . .
O28 Mn11 Mn15 125.51(17) . .
Mn19 Mn11 Mn15 120.41(5) . .
Mn13 Mn11 Mn15 61.97(5) . .
O12 Mn12 O14 176.1(3) . .
O12 Mn12 O5 91.7(2) . .
O14 Mn12 O5 85.0(2) . .
O12 Mn12 O22 94.8(3) . .
O14 Mn12 O22 88.5(2) . .
O5 Mn12 O22 173.5(3) . .
O12 Mn12 Cl6 100.1(2) . .
O14 Mn12 Cl6 81.45(18) . .
O5 Mn12 Cl6 83.72(17) . .
O22 Mn12 Cl6 96.2(2) . .
O12 Mn12 Cl3 97.2(2) . .
O14 Mn12 Cl3 80.40(18) . .
O5 Mn12 Cl3 81.96(17) . .
O22 Mn12 Cl3 96.17(19) . .
Cl6 Mn12 Cl3 157.74(8) . .
O12 Mn12 P15 26.98(19) . .
O14 Mn12 P15 149.74(18) . .
O5 Mn12 P15 64.74(17) . .
O22 Mn12 P15 121.71(19) . .
Cl6 Mn12 P15 94.79(8) . .
Cl3 Mn12 P15 94.40(8) . .
O12 Mn12 Mn16 150.9(2) . .
O14 Mn12 Mn16 31.88(17) . .
O5 Mn12 Mn16 94.62(17) . .
O22 Mn12 Mn16 80.24(19) . .
Cl6 Mn12 Mn16 52.56(6) . .
Cl3 Mn12 Mn16 111.81(7) . .
P15 Mn12 Mn16 144.46(7) . .
O12 Mn12 Mn10 147.7(2) . .
O14 Mn12 Mn10 31.38(16) . .
O5 Mn12 Mn10 95.39(17) . .
O22 Mn12 Mn10 78.59(18) . .
Cl6 Mn12 Mn10 111.97(7) . .
Cl3 Mn12 Mn10 52.93(6) . .
P15 Mn12 Mn10 145.14(7) . .
Mn16 Mn12 Mn10 59.83(4) . .
O9 Mn13 O11 117.0(2) . .
O9 Mn13 O6 117.4(2) . .
O11 Mn13 O6 110.0(2) . .
O9 Mn13 O8 73.7(2) . .
O11 Mn13 O8 164.0(2) . .
O6 Mn13 O8 71.6(2) . .
O9 Mn13 O5 73.2(2) . .
O11 Mn13 O5 71.8(2) . .
O6 Mn13 O5 163.9(2) . .
O8 Mn13 O5 102.1(2) . .
O9 Mn13 O24 89.3(2) . .
O11 Mn13 O24 70.1(2) . .
O6 Mn13 O24 70.1(2) . .
O8 Mn13 O24 123.7(2) . .
O5 Mn13 O24 124.0(2) . .
O9 Mn13 O4 165.5(2) . .
O11 Mn13 O4 69.3(2) . .
O6 Mn13 O4 69.0(2) . .
O8 Mn13 O4 97.6(2) . .
O5 Mn13 O4 97.87(19) . .
O24 Mn13 O4 105.2(2) . .
O9 Mn13 Mn19 35.76(16) . .
O11 Mn13 Mn19 152.49(15) . .
O6 Mn13 Mn19 92.79(15) . .
O8 Mn13 Mn19 38.34(14) . .
O5 Mn13 Mn19 90.55(14) . .
O24 Mn13 Mn19 105.49(16) . .
O4 Mn13 Mn19 135.77(15) . .
O9 Mn13 Mn14 35.53(16) . .
O11 Mn13 Mn14 93.24(15) . .
O6 Mn13 Mn14 152.48(15) . .
O8 Mn13 Mn14 90.11(14) . .
O5 Mn13 Mn14 37.99(13) . .
O24 Mn13 Mn14 106.29(15) . .
O4 Mn13 Mn14 135.58(15) . .
Mn19 Mn13 Mn14 61.22(4) . .
O9 Mn13 Mn11 92.03(17) . .
O11 Mn13 Mn11 145.72(15) . .
O6 Mn13 Mn11 36.14(15) . .
O8 Mn13 Mn11 36.27(14) . .
O5 Mn13 Mn11 138.13(15) . .
O24 Mn13 Mn11 93.95(15) . .
O4 Mn13 Mn11 87.12(14) . .
Mn19 Mn13 Mn11 59.77(5) . .
Mn14 Mn13 Mn11 120.72(6) . .
O9 Mn13 Mn18 91.34(17) . .
O11 Mn13 Mn18 36.51(15) . .
O6 Mn13 Mn18 146.08(16) . .
O8 Mn13 Mn18 137.99(15) . .
O5 Mn13 Mn18 36.12(14) . .
O24 Mn13 Mn18 94.26(15) . .
O4 Mn13 Mn18 87.57(14) . .
Mn19 Mn13 Mn18 120.78(6) . .
Mn14 Mn13 Mn18 59.71(4) . .
Mn11 Mn13 Mn18 171.15(6) . .
O9 Mn14 O25 91.9(3) . .
O9 Mn14 O18 176.3(3) . .
O25 Mn14 O18 91.2(3) . .
O9 Mn14 O5 88.3(2) . .
O25 Mn14 O5 170.1(3) . .
O18 Mn14 O5 88.4(2) . .
O9 Mn14 O20 92.3(2) . .
O25 Mn14 O20 113.6(3) . .
O18 Mn14 O20 88.4(2) . .
O5 Mn14 O20 76.3(2) . .
O9 Mn14 Cl6 84.98(19) . .
O25 Mn14 Cl6 92.0(2) . .
O18 Mn14 Cl6 92.85(19) . .
O5 Mn14 Cl6 78.13(18) . .
O20 Mn14 Cl6 154.38(16) . .
O9 Mn14 Mn13 42.02(17) . .
O25 Mn14 Mn13 133.8(2) . .
O18 Mn14 Mn13 134.80(18) . .
O5 Mn14 Mn13 46.61(16) . .
O20 Mn14 Mn13 78.18(16) . .
Cl6 Mn14 Mn13 82.93(6) . .
O9 Mn14 Mn18 98.39(18) . .
O25 Mn14 Mn18 154.7(2) . .
O18 Mn14 Mn18 79.64(18) . .
O5 Mn14 Mn18 34.55(17) . .
O20 Mn14 Mn18 43.32(15) . .
Cl6 Mn14 Mn18 111.82(7) . .
Mn13 Mn14 Mn18 61.00(4) . .
O9 Mn14 Mn19 31.27(18) . .
O25 Mn14 Mn19 79.6(2) . .
O18 Mn14 Mn19 147.88(19) . .
O5 Mn14 Mn19 95.54(17) . .
O20 Mn14 Mn19 123.56(17) . .
Cl6 Mn14 Mn19 57.20(6) . .
Mn13 Mn14 Mn19 59.08(4) . .
Mn18 Mn14 Mn19 119.93(6) . .
O45 Mn15 O32 92.4(3) . .
O45 Mn15 O4 175.7(3) . .
O32 Mn15 O4 89.7(3) . .
O45 Mn15 O6 90.0(3) . .
O32 Mn15 O6 176.3(3) . .
O4 Mn15 O6 88.0(2) . .
O45 Mn15 Cl5 102.7(2) . .
O32 Mn15 Cl5 89.9(2) . .
O4 Mn15 Cl5 81.07(19) . .
O6 Mn15 Cl5 86.91(18) . .
O45 Mn15 Cl4 94.4(2) . .
O32 Mn15 Cl4 95.3(2) . .
O4 Mn15 Cl4 81.65(19) . .
O6 Mn15 Cl4 87.22(18) . .
Cl5 Mn15 Cl4 161.92(9) . .
O45 Mn15 Mn11 79.54(19) . .
O32 Mn15 Mn11 150.3(2) . .
O4 Mn15 Mn11 96.80(18) . .
O6 Mn15 Mn11 33.09(17) . .
Cl5 Mn15 Mn11 119.74(7) . .
Cl4 Mn15 Mn11 57.38(6) . .
O45 Mn15 Mn17 152.3(2) . .
O32 Mn15 Mn17 79.73(19) . .
O4 Mn15 Mn17 31.93(18) . .
O6 Mn15 Mn17 96.83(18) . .
Cl5 Mn15 Mn17 51.29(6) . .
Cl4 Mn15 Mn17 112.64(7) . .
Mn11 Mn15 Mn17 119.49(5) . .
O45 Mn15 Mn10 144.5(2) . .
O32 Mn15 Mn10 78.34(19) . .
O4 Mn15 Mn10 32.61(18) . .
O6 Mn15 Mn10 101.16(17) . .
Cl5 Mn15 Mn10 111.37(7) . .
Cl4 Mn15 Mn10 53.29(6) . .
Mn11 Mn15 Mn10 91.69(5) . .
Mn17 Mn15 Mn10 60.08(4) . .
O14 Mn16 O30 176.2(3) . .
O14 Mn16 O8 85.6(2) . .
O30 Mn16 O8 91.8(2) . .
O14 Mn16 O10 89.1(2) . .
O30 Mn16 O10 93.4(3) . .
O8 Mn16 O10 174.6(3) . .
O14 Mn16 Cl6 82.03(18) . .
O30 Mn16 Cl6 100.55(19) . .
O8 Mn16 Cl6 85.65(18) . .
O10 Mn16 Cl6 94.73(19) . .
O14 Mn16 Cl4 81.06(18) . .
O30 Mn16 Cl4 95.79(19) . .
O8 Mn16 Cl4 80.46(17) . .
O10 Mn16 Cl4 97.64(19) . .
Cl6 Mn16 Cl4 158.84(8) . .
O14 Mn16 P17 150.31(18) . .
O30 Mn16 P17 27.12(18) . .
O8 Mn16 P17 64.72(18) . .
O10 Mn16 P17 120.53(19) . .
Cl6 Mn16 P17 96.21(8) . .
Cl4 Mn16 P17 92.21(8) . .
O14 Mn16 Mn10 31.62(16) . .
O30 Mn16 Mn10 146.33(19) . .
O8 Mn16 Mn10 94.93(17) . .
O10 Mn16 Mn10 79.95(18) . .
Cl6 Mn16 Mn10 112.82(7) . .
Cl4 Mn16 Mn10 53.23(6) . .
P17 Mn16 Mn10 143.56(7) . .
O14 Mn16 Mn12 31.91(17) . .
O30 Mn16 Mn12 151.51(19) . .
O8 Mn16 Mn12 96.16(18) . .
O10 Mn16 Mn12 79.85(19) . .
Cl6 Mn16 Mn12 53.13(6) . .
Cl4 Mn16 Mn12 112.48(7) . .
P17 Mn16 Mn12 146.42(7) . .
Mn10 Mn16 Mn12 60.12(5) . .
O4 Mn17 O16 174.8(3) . .
O4 Mn17 O36 89.0(3) . .
O16 Mn17 O36 93.6(3) . .
O4 Mn17 O11 87.5(2) . .
O16 Mn17 O11 90.1(2) . .
O36 Mn17 O11 175.6(3) . .
O4 Mn17 Cl5 82.50(19) . .
O16 Mn17 Cl5 101.9(2) . .
O36 Mn17 Cl5 90.5(2) . .
O11 Mn17 Cl5 86.37(18) . .
O4 Mn17 Cl3 81.36(19) . .
O16 Mn17 Cl3 94.0(2) . .
O36 Mn17 Cl3 94.5(2) . .
O11 Mn17 Cl3 87.61(18) . .
Cl5 Mn17 Cl3 162.99(9) . .
O4 Mn17 Mn15 32.06(18) . .
O16 Mn17 Mn15 153.0(2) . .
O36 Mn17 Mn15 79.4(2) . .
O11 Mn17 Mn15 96.29(17) . .
Cl5 Mn17 Mn15 52.63(6) . .
Cl3 Mn17 Mn15 112.45(7) . .
O4 Mn17 Mn10 32.51(18) . .
O16 Mn17 Mn10 144.1(2) . .
O36 Mn17 Mn10 77.51(18) . .
O11 Mn17 Mn10 100.83(17) . .
Cl5 Mn17 Mn10 112.70(7) . .
Cl3 Mn17 Mn10 53.07(6) . .
Mn15 Mn17 Mn10 60.07(4) . .
O23 Mn18 O19 93.1(3) . .
O23 Mn18 O5 90.3(2) . .
O19 Mn18 O5 170.8(2) . .
O23 Mn18 O11 174.5(3) . .
O19 Mn18 O11 88.6(3) . .
O5 Mn18 O11 87.3(2) . .
O23 Mn18 O20 90.2(2) . .
O19 Mn18 O20 110.8(2) . .
O5 Mn18 O20 77.7(2) . .
O11 Mn18 O20 94.1(2) . .
O23 Mn18 Mn14 81.79(18) . .
O19 Mn18 Mn14 153.81(19) . .
O5 Mn18 Mn14 35.32(16) . .
O11 Mn18 Mn14 98.96(18) . .
O20 Mn18 Mn14 44.01(16) . .
O23 Mn18 Mn13 135.21(19) . .
O19 Mn18 Mn13 131.67(19) . .
O5 Mn18 Mn13 45.18(17) . .
O11 Mn18 Mn13 43.12(17) . .
O20 Mn18 Mn13 77.30(17) . .
Mn14 Mn18 Mn13 59.30(4) . .
O9 Mn19 O35 92.4(3) . .
O9 Mn19 O13 175.7(3) . .
O35 Mn19 O13 90.3(3) . .
O9 Mn19 O8 88.4(2) . .
O35 Mn19 O8 169.8(3) . .
O13 Mn19 O8 88.4(3) . .
O9 Mn19 O28 92.4(2) . .
O35 Mn19 O28 114.0(3) . .
O13 Mn19 O28 89.6(2) . .
O8 Mn19 O28 76.1(2) . .
O9 Mn19 Mn13 42.48(17) . .
O35 Mn19 Mn13 134.9(2) . .
O13 Mn19 Mn13 134.62(19) . .
O8 Mn19 Mn13 46.45(17) . .
O28 Mn19 Mn13 76.97(16) . .
O9 Mn19 Mn11 99.50(18) . .
O35 Mn19 Mn11 154.1(2) . .
O13 Mn19 Mn11 79.35(19) . .
O8 Mn19 Mn11 34.98(17) . .
O28 Mn19 Mn11 43.02(16) . .
Mn13 Mn19 Mn11 61.20(4) . .
O9 Mn19 Mn14 31.38(18) . .
O35 Mn19 Mn14 80.5(2) . .
O13 Mn19 Mn14 146.4(2) . .
O8 Mn19 Mn14 95.12(17) . .
O28 Mn19 Mn14 123.72(17) . .
Mn13 Mn19 Mn14 59.70(5) . .
Mn11 Mn19 Mn14 120.64(6) . .
O47 P1 O101 112.8(7) . .
O47 P1 O100 112.6(6) . .
O101 P1 O100 110.6(8) . .
O47 P1 C47 106.4(4) . .
O101 P1 C47 106.2(5) . .
O100 P1 C47 107.9(6) . .
O59 P2 O71 113.0(7) . .
O59 P2 O92 112.0(5) . .
O71 P2 O92 110.7(7) . .
O59 P2 C1 108.1(5) . .
O71 P2 C1 106.3(5) . .
O92 P2 C1 106.3(6) . .
O2 P3 O21 114.0(7) . .
O2 P3 O1 111.0(8) . .
O21 P3 O1 111.0(5) . .
O2 P3 C14 106.3(5) . .
O21 P3 C14 106.8(4) . .
O1 P3 C14 107.3(6) . .
O77 P4 O64 111.4(5) . .
O77 P4 O53 112.3(8) . .
O64 P4 O53 112.3(7) . .
O77 P4 C17 107.2(5) . .
O64 P4 C17 107.0(5) . .
O53 P4 C17 106.2(5) . .
O97 P5 O55 111.7(7) . .
O97 P5 O61 112.0(6) . .
O55 P5 O61 111.5(5) . .
O97 P5 C22 107.1(4) . .
O55 P5 C22 106.6(4) . .
O61 P5 C22 107.6(4) . .
O72 P6 O93 112.4(6) . .
O72 P6 O48 111.6(6) . .
O93 P6 O48 111.1(6) . .
O72 P6 C23 106.7(5) . .
O93 P6 C23 107.7(5) . .
O48 P6 C23 107.0(4) . .
O76 P7 O44 111.9(5) . .
O76 P7 O54 112.0(7) . .
O44 P7 O54 111.5(6) . .
O76 P7 C24 106.6(4) . .
O44 P7 C24 108.2(4) . .
O54 P7 C24 106.3(4) . .
O33 P8 O86 112.1(6) . .
O33 P8 O3 111.4(6) . .
O86 P8 O3 112.1(7) . .
O33 P8 C25 107.4(4) . .
O86 P8 C25 106.3(5) . .
O3 P8 C25 107.1(4) . .
O15 P9 O28 110.0(4) . .
O15 P9 O41 112.2(4) . .
O28 P9 O41 110.7(4) . .
O15 P9 C50 111.2(4) . .
O28 P9 C50 107.7(4) . .
O41 P9 C50 104.9(4) . .
O20 P10 O31 111.0(3) . .
O20 P10 O46 109.6(4) . .
O31 P10 O46 111.9(4) . .
O20 P10 C37 108.5(4) . .
O31 P10 C37 111.6(4) . .
O46 P10 C37 104.0(4) . .
O34 P11 O42 114.0(4) . .
O34 P11 O50 109.7(4) . .
O42 P11 O50 108.7(4) . .
O34 P11 C57 108.2(5) . .
O42 P11 C57 109.8(5) . .
O50 P11 C57 106.2(5) . .
O32 P12 O36 111.6(4) . .
O32 P12 O37 110.5(3) . .
O36 P12 O37 110.6(3) . .
O32 P12 C2 106.4(4) . .
O36 P12 C2 108.9(4) . .
O37 P12 C2 108.7(4) . .
O32 P12 Mn10 93.1(2) . .
O36 P12 Mn10 92.2(2) . .
O37 P12 Mn10 33.9(2) . .
C2 P12 Mn10 142.7(3) . .
O26 P13 O16 111.1(4) . .
O26 P13 O19 112.1(3) . .
O16 P13 O19 110.8(3) . .
O26 P13 C40 107.5(4) . .
O16 P13 C40 108.0(4) . .
O19 P13 C40 107.1(4) . .
O38 P14 O25 111.3(4) . .
O38 P14 O35 110.8(4) . .
O25 P14 O35 113.1(4) . .
O38 P14 C46 107.3(4) . .
O25 P14 C46 107.5(4) . .
O35 P14 C46 106.5(4) . .
O18 P15 O23 112.8(3) . .
O18 P15 O12 110.7(3) . .
O23 P15 O12 109.5(3) . .
O18 P15 C39 108.0(4) . .
O23 P15 C39 106.4(4) . .
O12 P15 C39 109.3(4) . .
O18 P15 Mn12 91.9(2) . .
O23 P15 Mn12 93.4(2) . .
O12 P15 Mn12 33.7(2) . .
C39 P15 Mn12 143.0(3) . .
O17 P16 O45 110.6(4) . .
O17 P16 O27 111.5(4) . .
O45 P16 O27 110.8(4) . .
O17 P16 C34 109.3(5) . .
O45 P16 C34 106.6(4) . .
O27 P16 C34 107.9(4) . .
O13 P17 O30 110.9(3) . .
O13 P17 O7 112.4(4) . .
O30 P17 O7 110.4(3) . .
O13 P17 C33 109.1(4) . .
O30 P17 C33 107.8(4) . .
O7 P17 C33 106.0(4) . .
O13 P17 Mn16 92.2(2) . .
O30 P17 Mn16 34.0(2) . .
O7 P17 Mn16 93.8(2) . .
C33 P17 Mn16 141.8(3) . .
O22 P18 O10 112.4(3) . .
O22 P18 O40 111.4(3) . .
O10 P18 O40 110.1(3) . .
O22 P18 C44 107.5(4) . .
O10 P18 C44 107.4(4) . .
O40 P18 C44 107.7(4) . .
Mn17 Cl3 Mn10 73.96(7) . .
Mn17 Cl3 Mn12 112.98(8) . .
Mn10 Cl3 Mn12 72.33(7) . .
Mn15 Cl4 Mn10 73.43(7) . .
Mn15 Cl4 Mn16 112.10(8) . .
Mn10 Cl4 Mn16 71.53(7) . .
Mn17 Cl5 Mn15 76.09(7) . .
Mn16 Cl6 Mn12 74.32(7) . .
Mn16 Cl6 Mn14 111.54(8) . .
Mn12 Cl6 Mn14 72.74(7) . .
P3 O1 Mn2 144.2(6) . 3_656
P3 O2 Mn1 143.0(6) . .
P8 O3 Mn6 144.9(5) . .
Mn17 O4 Mn15 116.0(3) . .
Mn17 O4 Mn10 115.5(3) . .
Mn15 O4 Mn10 115.2(3) . .
Mn17 O4 Mn13 98.6(2) . .
Mn15 O4 Mn13 98.3(2) . .
Mn10 O4 Mn13 110.0(3) . .
Mn12 O5 Mn18 119.3(3) . .
Mn12 O5 Mn14 116.1(3) . .
Mn18 O5 Mn14 110.1(3) . .
Mn12 O5 Mn13 113.2(3) . .
Mn18 O5 Mn13 98.7(2) . .
Mn14 O5 Mn13 95.4(2) . .
Mn11 O6 Mn15 113.7(3) . .
Mn11 O6 Mn9 121.3(3) . .
Mn15 O6 Mn9 112.1(3) . .
Mn11 O6 Mn13 100.2(2) . .
Mn15 O6 Mn13 104.6(2) . .
Mn9 O6 Mn13 101.8(2) . .
P17 O7 Mn11 119.6(3) . .
Mn16 O8 Mn11 120.5(3) . .
Mn16 O8 Mn19 115.6(3) . .
Mn11 O8 Mn19 109.3(3) . .
Mn16 O8 Mn13 112.9(3) . .
Mn11 O8 Mn13 99.0(2) . .
Mn19 O8 Mn13 95.2(2) . .
Mn19 O9 Mn14 117.4(3) . .
Mn19 O9 Mn13 101.8(3) . .
Mn14 O9 Mn13 102.5(3) . .
P18 O10 Mn16 119.0(4) . .
Mn18 O11 Mn17 113.7(3) . .
Mn18 O11 Mn8 120.4(3) . .
Mn17 O11 Mn8 112.9(3) . .
Mn18 O11 Mn13 100.4(2) . .
Mn17 O11 Mn13 104.5(2) . .
Mn8 O11 Mn13 101.8(2) . .
P15 O12 Mn12 119.3(4) . .
P17 O13 Mn19 121.4(4) . .
Mn10 O14 Mn16 116.5(3) . .
Mn10 O14 Mn12 117.0(3) . .
Mn16 O14 Mn12 116.2(3) . .
P9 O15 Mn9 127.5(4) . .
P13 O16 Mn17 119.2(4) . .
P16 O17 Mn9 122.0(4) . .
P15 O18 Mn14 121.4(3) . .
P13 O19 Mn18 121.3(4) . .
P10 O20 Mn18 134.6(4) . .
P10 O20 Mn14 127.8(4) . .
Mn18 O20 Mn14 92.7(2) . .
P3 O21 Mn3 142.7(4) . 3_656
P18 O22 Mn12 119.7(4) . .
P15 O23 Mn18 120.2(4) . .
Mn8 O24 Mn9 123.8(3) . .
Mn8 O24 Mn13 101.6(3) . .
Mn9 O24 Mn13 102.3(3) . .
P14 O25 Mn14 125.3(4) . .
P13 O26 Mn8 122.4(4) . .
P16 O27 Mn11 121.2(4) . .
P9 O28 Mn11 137.6(4) . .
P9 O28 Mn19 126.3(4) . .
Mn11 O28 Mn19 92.9(2) . .
P17 O30 Mn16 118.9(3) . .
P10 O31 Mn8 129.4(4) . .
P12 O32 Mn15 121.0(4) . .
P8 O33 Mn4 143.5(4) . .
P11 O34 Mn8 133.7(4) . .
P14 O35 Mn19 124.8(4) . .
P12 O36 Mn17 120.9(4) . .
P12 O37 Mn10 118.9(3) . .
P14 O38 Mn7 130.1(4) . .
P18 O40 Mn10 118.8(3) . .
P9 O41 Mn7 136.7(4) . .
P11 O42 Mn9 133.3(4) . .
P7 O44 Mn6 142.8(4) . 3_655
P16 O45 Mn15 120.5(4) . .
P10 O46 Mn7 133.9(4) . .
P1 O47 Mn1 145.6(5) . .
P6 O48 Mn6 144.1(5) . 3_655
P4 O53 Mn3 142.3(6) . .
P7 O54 Mn4 142.8(5) . .
P5 O55 Mn4 145.3(5) . .
P2 O59 Mn3 143.4(5) . 3_656
P5 O61 Mn5 144.0(5) . .
P4 O64 Mn2 145.7(6) . 3_656
P2 O71 Mn1 142.7(6) . .
P6 O72 Mn5 144.5(5) . 3_655
P7 O76 Mn5 145.5(5) . .
P4 O77 Mn1 143.9(4) . .
P8 O86 Mn5 143.1(5) . 3_655
P2 O92 Mn2 144.2(7) . .
P6 O93 Mn4 142.0(5) . .
P5 O97 Mn6 142.9(5) . .
P1 O100 Mn2 141.0(7) . .
P1 O101 Mn3 143.3(5) . .
C7 N1 C62 116.7(9) . .
C7 N1 Mn1 122.2(7) . .
C62 N1 Mn1 120.6(7) . .
C012 N2 C60 117.7(13) . .
C012 N2 Mn2 121.0(11) . .
C60 N2 Mn2 119.4(8) . .
C61 N3 C9 119.1(9) . .
C61 N3 Mn3 118.4(8) . .
C9 N3 Mn3 122.1(8) . .
C26 N4 C68 117.8(8) . .
C26 N4 Mn4 121.5(6) . .
C68 N4 Mn4 120.6(7) . .
C70 N5 C29 119.1(10) . .
C70 N5 Mn5 120.0(7) . .
C29 N5 Mn5 120.8(8) . .
C31 N6 C30 118.0(9) . .
C31 N6 Mn6 119.4(7) . .
C30 N6 Mn6 122.4(7) . .
C99 C1 C77 110.2(13) . .
C99 C1 C75 111.5(12) . .
C77 C1 C75 107.4(10) . .
C99 C1 P2 109.7(9) . .
C77 C1 P2 109.7(8) . .
C75 C1 P2 108.4(10) . .
C12 C2 C55 110.0(9) . .
C12 C2 C54 110.3(9) . .
C55 C2 C54 109.9(9) . .
C12 C2 P12 108.6(7) . .
C55 C2 P12 109.5(7) . .
C54 C2 P12 108.5(7) . .
C11 C3 C27 118.6(9) . .
C11 C3 H3A 120.7 . .
C27 C3 H3A 120.7 . .
C9 C4 C49 117.9(12) . .
C9 C4 H4A 121.0 . .
C49 C4 H4A 121.0 . .
C40 C5 H5A 109.5 . .
C40 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C40 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C7 C20 124.9(11) . .
N1 C7 H7A 117.6 . .
C20 C7 H7A 117.6 . .
C37 C8 H8A 109.5 . .
C37 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C37 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N3 C9 C4 122.5(12) . .
N3 C9 H9A 118.7 . .
C4 C9 H9A 118.7 . .
C37 C10 H10A 109.5 . .
C37 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C37 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C3 C11 C68 119.5(10) . .
C3 C11 H11A 120.3 . .
C68 C11 H11A 120.3 . .
C2 C12 H12A 109.5 . .
C2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C012 C104 123.9(19) . .
N2 C012 H01A 118.0 . .
C104 C012 H01A 118.0 . .
C39 C13 H13A 109.5 . .
C39 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C39 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C76 C14 C21 111.0(9) . .
C76 C14 C82 111.3(12) . .
C21 C14 C82 109.5(12) . .
C76 C14 P3 108.5(9) . .
C21 C14 P3 110.1(7) . .
C82 C14 P3 106.3(8) . .
C39 C15 H15A 109.5 . .
C39 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C39 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C33 C16 H16A 109.5 . .
C33 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C33 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C100 C17 C19 110.6(14) . .
C100 C17 C86 109.8(14) . .
C19 C17 C86 109.1(10) . .
C100 C17 P4 109.6(8) . .
C19 C17 P4 108.2(7) . .
C86 C17 P4 109.5(9) . .
C34 C18 H18A 109.5 . .
C34 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C34 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C78 C20 C7 118.2(11) . .
C78 C20 H20A 120.9 . .
C7 C20 H20A 120.9 . .
C14 C21 H21A 109.5 . .
C14 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C14 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C102 C22 C65 109.9(11) . .
C102 C22 C95 109.8(13) . .
C65 C22 C95 110.2(12) . .
C102 C22 P5 108.8(8) . .
C65 C22 P5 109.3(7) . .
C95 C22 P5 108.8(7) . .
C93 C23 C97 108.4(13) . .
C93 C23 C98 110.3(13) . .
C97 C23 C98 109.3(13) . .
C93 C23 P6 109.6(8) . .
C97 C23 P6 110.5(8) . .
C98 C23 P6 108.7(7) . .
C28 C24 C96 112.2(12) . .
C28 C24 C66 108.3(10) . .
C96 C24 C66 109.4(12) . .
C28 C24 P7 109.6(7) . .
C96 C24 P7 109.2(7) . .
C66 C24 P7 107.9(7) . .
C92 C25 C83 109.9(12) . .
C92 C25 C103 113.4(13) . .
C83 C25 C103 106.7(12) . .
C92 C25 P8 109.1(7) . .
C83 C25 P8 110.1(8) . .
C103 C25 P8 107.5(8) . .
N4 C26 C27 123.2(10) . .
N4 C26 H26A 118.4 . .
C27 C26 H26A 118.4 . .
C3 C27 C26 118.6(10) . .
C3 C27 H27A 120.7 . .
C26 C27 H27A 120.7 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N5 C29 C67 120.7(13) . .
N5 C29 H29A 119.6 . .
C67 C29 H29A 119.6 . .
N6 C30 C64 122.1(11) . .
N6 C30 H30A 119.0 . .
C64 C30 H30A 119.0 . .
N6 C31 C69 123.3(11) . .
N6 C31 H31A 118.4 . .
C69 C31 H31A 118.4 . .
C33 C32 H32A 109.5 . .
C33 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C33 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C16 C33 C59 110.9(9) . .
C16 C33 C32 111.2(8) . .
C59 C33 C32 108.4(8) . .
C16 C33 P17 109.1(6) . .
C59 C33 P17 110.0(7) . .
C32 C33 P17 107.1(6) . .
C72 C34 C81 109.2(10) . .
C72 C34 C18 111.1(10) . .
C81 C34 C18 110.1(10) . .
C72 C34 P16 108.8(7) . .
C81 C34 P16 109.1(8) . .
C18 C34 P16 108.5(8) . .
C46 C35 H35A 109.5 . .
C46 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C46 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C71 C37 C10 110.0(9) . .
C71 C37 C8 111.8(9) . .
C10 C37 C8 110.3(9) . .
C71 C37 P10 107.8(7) . .
C10 C37 P10 108.8(7) . .
C8 C37 P10 108.1(7) . .
C39 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C39 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C38 C39 C15 109.7(9) . .
C38 C39 C13 111.4(8) . .
C15 C39 C13 109.0(9) . .
C38 C39 P15 108.8(7) . .
C15 C39 P15 108.8(7) . .
C13 C39 P15 109.2(7) . .
C42 C40 C41 111.4(8) . .
C42 C40 C5 110.5(9) . .
C41 C40 C5 108.4(8) . .
C42 C40 P13 109.5(7) . .
C41 C40 P13 108.5(7) . .
C5 C40 P13 108.5(7) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C43 C44 C45 110.0(9) . .
C43 C44 C56 109.5(8) . .
C45 C44 C56 110.9(9) . .
C43 C44 P18 109.8(7) . .
C45 C44 P18 109.0(7) . .
C56 C44 P18 107.6(7) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C35 C46 C58 111.8(9) . .
C35 C46 C73 109.4(10) . .
C58 C46 C73 110.2(10) . .
C35 C46 P14 109.1(8) . .
C58 C46 P14 107.9(7) . .
C73 C46 P14 108.3(7) . .
C87 C47 C101 110.8(13) . .
C87 C47 C94 109.7(17) . .
C101 C47 C94 107.6(18) . .
C87 C47 P1 109.5(9) . .
C101 C47 P1 109.1(9) . .
C94 C47 P1 110.1(9) . .
C49 C48 C61 118.7(11) . .
C49 C48 H48A 120.7 . .
C61 C48 H48A 120.7 . .
C48 C49 C4 120.0(10) . .
C48 C49 H49A 120.0 . .
C4 C49 H49A 120.0 . .
C52 C50 C51 110.6(10) . .
C52 C50 C53 110.0(9) . .
C51 C50 C53 108.9(9) . .
C52 C50 P9 108.7(7) . .
C51 C50 P9 108.3(7) . .
C53 C50 P9 110.2(8) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C50 C53 H53A 109.5 . .
C50 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C50 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C2 C54 H54A 109.5 . .
C2 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C2 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C2 C55 H55A 109.5 . .
C2 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C2 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C44 C56 H56A 109.5 . .
C44 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C44 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C90 C57 C91 110.1(13) . .
C90 C57 C80 108.7(11) . .
C91 C57 C80 110.6(12) . .
C90 C57 P11 109.1(9) . .
C91 C57 P11 109.4(8) . .
C80 C57 P11 108.9(8) . .
C46 C58 H58A 109.5 . .
C46 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C46 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C33 C59 H59A 109.5 . .
C33 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C33 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N2 C60 C105 123.9(14) . .
N2 C60 H60A 118.0 . .
C105 C60 H60A 118.0 . .
N3 C61 C48 121.7(11) . .
N3 C61 H61A 119.2 . .
C48 C61 H61A 119.2 . .
N1 C62 C85 121.6(12) . .
N1 C62 H62A 119.2 . .
C85 C62 H62A 119.2 . .
C69 C63 C64 119.6(10) . .
C69 C63 H63A 120.2 . .
C64 C63 H63A 120.2 . .
C30 C64 C63 118.6(12) . .
C30 C64 H64A 120.7 . .
C63 C64 H64A 120.7 . .
C22 C65 H65A 109.5 . .
C22 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C22 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C24 C66 H66A 109.5 . .
C24 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C24 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C84 C67 C29 120.8(13) . .
C84 C67 H67A 119.6 . .
C29 C67 H67A 119.6 . .
N4 C68 C11 122.3(10) . .
N4 C68 H68A 118.8 . .
C11 C68 H68A 118.8 . .
C63 C69 C31 118.3(12) . .
C63 C69 H69A 120.9 . .
C31 C69 H69A 120.9 . .
N5 C70 C79 123.7(12) . .
N5 C70 H70A 118.1 . .
C79 C70 H70A 118.1 . .
C37 C71 H71A 109.5 . .
C37 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C37 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C34 C72 H72A 109.5 . .
C34 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C34 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C46 C73 H73A 109.5 . .
C46 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C46 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C1 C75 H75A 109.5 . .
C1 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C1 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C14 C76 H76A 109.5 . .
C14 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C14 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C1 C77 H77A 109.5 . .
C1 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C1 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C20 C78 C85 118.5(11) . .
C20 C78 H78A 120.8 . .
C85 C78 H78A 120.8 . .
C84 C79 C70 116.5(14) . .
C84 C79 H79A 121.8 . .
C70 C79 H79A 121.8 . .
C57 C80 H80A 109.5 . .
C57 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C57 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C34 C81 H81A 109.5 . .
C34 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C34 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C14 C82 H82A 109.5 . .
C14 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C14 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C25 C83 H83A 109.5 . .
C25 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C25 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C67 C84 C79 119.1(13) . .
C67 C84 H84A 120.4 . .
C79 C84 H84A 120.4 . .
C62 C85 C78 120.2(13) . .
C62 C85 H85A 119.9 . .
C78 C85 H85A 119.9 . .
C17 C86 H86A 109.5 . .
C17 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C17 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C47 C87 H87A 109.5 . .
C47 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C47 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C104 C88 C105 122(2) . .
C104 C88 H88A 119.2 . .
C105 C88 H88A 119.2 . .
C57 C90 H90A 109.5 . .
C57 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C57 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C57 C91 H91A 109.5 . .
C57 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C57 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C25 C92 H92A 109.5 . .
C25 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C25 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C23 C93 H93A 109.5 . .
C23 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C23 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C47 C94 H94A 109.5 . .
C47 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C47 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C22 C95 H95A 109.5 . .
C22 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C22 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C24 C96 H96A 109.5 . .
C24 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C24 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C23 C97 H97A 109.5 . .
C23 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C23 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C23 C98 H98A 109.5 . .
C23 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C23 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C1 C99 H99A 109.5 . .
C1 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C1 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C17 C100 H10M 109.5 . .
C17 C100 H10N 109.5 . .
H10M C100 H10N 109.5 . .
C17 C100 H10O 109.5 . .
H10M C100 H10O 109.5 . .
H10N C100 H10O 109.5 . .
C47 C101 H10J 109.5 . .
C47 C101 H10K 109.5 . .
H10J C101 H10K 109.5 . .
C47 C101 H10L 109.5 . .
H10J C101 H10L 109.5 . .
H10K C101 H10L 109.5 . .
C22 C102 H10G 109.5 . .
C22 C102 H10H 109.5 . .
H10G C102 H10H 109.5 . .
C22 C102 H10I 109.5 . .
H10G C102 H10I 109.5 . .
H10H C102 H10I 109.5 . .
C25 C103 H10D 109.5 . .
C25 C103 H10E 109.5 . .
H10D C103 H10E 109.5 . .
C25 C103 H10F 109.5 . .
H10D C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
C012 C104 C88 118.5(18) . .
C012 C104 H10P 120.8 . .
C88 C104 H10P 120.8 . .
C88 C105 C60 114.3(18) . .
C88 C105 H10Q 122.9 . .
C60 C105 H10Q 122.9 . .
N1W C1W C2W 178.0(17) . .
N2W C3W C4W 165(2) . .
N3W C5W C6W 172(2) . .
N4W C7W C8W 175(2) . .
N5W C9W C10W 164(5) . .
N6W C11W C12W 172(3) . .
N7W C13W C14W 174(3) . .
N8W C15W C16W 167(5) . .
N9W C17W C18W 168(4) . .
C21W N10W C19W 116(5) . .
N10W C19W C20W 162(5) . .
N10W C21W C22W 153(5) . .
N11W C23W C24W 154(8) . .
N12W C25W C26W 123(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O47 1.860(7) .
Mn1 O77 1.860(8) .
Mn1 O71 1.861(10) .
Mn1 O2 1.872(9) .
Mn1 N1 2.228(8) .
Mn2 O92 1.848(7) .
Mn2 O1 1.852(8) 3_656
Mn2 O64 1.863(7) 3_656
Mn2 O100 1.871(8) .
Mn2 N2 2.263(11) .
Mn3 O53 1.859(9) .
Mn3 O21 1.864(7) 3_656
Mn3 O59 1.876(9) 3_656
Mn3 O101 1.883(10) .
Mn3 N3 2.245(8) .
Mn4 O55 1.853(8) .
Mn4 O54 1.861(8) .
Mn4 O93 1.865(8) .
Mn4 O33 1.866(7) .
Mn4 N4 2.236(8) .
Mn5 O61 1.846(7) .
Mn5 O76 1.850(7) .
Mn5 O72 1.860(8) 3_655
Mn5 O86 1.865(7) 3_655
Mn5 N5 2.230(8) .
Mn6 O48 1.846(7) 3_655
Mn6 O3 1.862(8) .
Mn6 O97 1.867(8) .
Mn6 O44 1.868(7) 3_655
Mn6 N6 2.244(7) .
Mn7 O38 1.855(7) .
Mn7 O41 1.875(7) .
Mn7 O46 1.883(7) .
Mn7 O1W 1.960(7) .
Mn7 O90 2.170(7) .
Mn8 O24 1.870(6) .
Mn8 O26 1.914(6) .
Mn8 O34 1.922(6) .
Mn8 O11 1.972(6) .
Mn8 O31 2.123(6) .
Mn9 O24 1.884(6) .
Mn9 O42 1.928(7) .
Mn9 O17 1.932(6) .
Mn9 O6 1.991(6) .
Mn9 O15 2.150(6) .
Mn10 O14 1.879(5) .
Mn10 O37 1.890(6) .
Mn10 O40 1.894(6) .
Mn10 O4 1.928(6) .
Mn10 Cl3 2.694(3) .
Mn10 Cl4 2.709(3) .
Mn10 P12 2.965(3) .
Mn10 Mn16 3.2074(19) .
Mn10 Mn12 3.217(2) .
Mn10 Mn15 3.238(2) .
Mn10 Mn17 3.2388(19) .
Mn11 O7 1.902(6) .
Mn11 O27 1.910(6) .
Mn11 O8 1.924(6) .
Mn11 O6 1.924(6) .
Mn11 O28 2.163(6) .
Mn11 Mn19 3.166(2) .
Mn11 Mn13 3.2112(19) .
Mn11 Mn15 3.228(2) .
Mn12 O12 1.885(6) .
Mn12 O14 1.894(6) .
Mn12 O5 1.908(6) .
Mn12 O22 1.915(6) .
Mn12 Cl6 2.671(3) .
Mn12 Cl3 2.757(3) .
Mn12 P15 2.962(3) .
Mn12 Mn16 3.2147(19) .
Mn13 O9 2.167(6) .
Mn13 O11 2.235(6) .
Mn13 O6 2.251(6) .
Mn13 O8 2.287(6) .
Mn13 O5 2.308(6) .
Mn13 O24 2.331(6) .
Mn13 O4 2.450(6) .
Mn13 Mn19 3.142(2) .
Mn13 Mn14 3.162(2) .
Mn13 Mn18 3.2163(19) .
Mn14 O9 1.882(6) .
Mn14 O25 1.899(6) .
Mn14 O18 1.929(6) .
Mn14 O5 1.955(5) .
Mn14 O20 2.209(6) .
Mn14 Cl6 2.851(3) .
Mn14 Mn18 3.175(2) .
Mn14 Mn19 3.2097(19) .
Mn15 O45 1.885(6) .
Mn15 O32 1.903(6) .
Mn15 O4 1.908(6) .
Mn15 O6 1.932(6) .
Mn15 Cl5 2.645(3) .
Mn15 Cl4 2.708(3) .
Mn15 Mn17 3.231(2) .
Mn16 O14 1.892(6) .
Mn16 O30 1.896(6) .
Mn16 O8 1.905(6) .
Mn16 O10 1.912(6) .
Mn16 Cl6 2.651(3) .
Mn16 Cl4 2.778(3) .
Mn16 P17 2.968(3) .
Mn17 O4 1.901(6) .
Mn17 O16 1.906(6) .
Mn17 O36 1.927(6) .
Mn17 O11 1.957(6) .
Mn17 Cl5 2.597(3) .
Mn17 Cl3 2.691(3) .
Mn18 O23 1.901(6) .
Mn18 O19 1.902(6) .
Mn18 O5 1.918(6) .
Mn18 O11 1.946(6) .
Mn18 O20 2.181(6) .
Mn19 O9 1.876(6) .
Mn19 O35 1.888(6) .
Mn19 O13 1.938(6) .
Mn19 O8 1.957(6) .
Mn19 O28 2.204(6) .
P1 O47 1.476(7) .
P1 O101 1.480(10) .
P1 O100 1.486(9) .
P1 C47 1.822(11) .
P2 O59 1.488(8) .
P2 O71 1.489(9) .
P2 O92 1.496(8) .
P2 C1 1.808(12) .
P3 O2 1.487(10) .
P3 O21 1.487(7) .
P3 O1 1.488(10) .
P3 C14 1.830(10) .
P4 O77 1.480(8) .
P4 O64 1.483(8) .
P4 O53 1.485(9) .
P4 C17 1.814(11) .
P5 O97 1.486(8) .
P5 O55 1.491(8) .
P5 O61 1.495(7) .
P5 C22 1.818(10) .
P6 O72 1.485(8) .
P6 O93 1.490(8) .
P6 O48 1.503(7) .
P6 C23 1.810(10) .
P7 O76 1.478(8) .
P7 O44 1.490(7) .
P7 O54 1.502(8) .
P7 C24 1.822(9) .
P8 O33 1.479(7) .
P8 O86 1.481(8) .
P8 O3 1.481(8) .
P8 C25 1.819(9) .
P9 O15 1.525(7) .
P9 O28 1.525(7) .
P9 O41 1.536(7) .
P9 C50 1.798(10) .
P10 O20 1.520(6) .
P10 O31 1.535(7) .
P10 O46 1.537(7) .
P10 C37 1.824(10) .
P11 O34 1.511(7) .
P11 O42 1.529(7) .
P11 O50 1.564(8) .
P11 C57 1.807(11) .
P12 O32 1.531(7) .
P12 O36 1.535(6) .
P12 O37 1.547(6) .
P12 C2 1.810(9) .
P13 O26 1.531(7) .
P13 O16 1.546(6) .
P13 O19 1.547(6) .
P13 C40 1.808(10) .
P14 O38 1.525(7) .
P14 O25 1.527(7) .
P14 O35 1.537(7) .
P14 C46 1.818(10) .
P15 O18 1.534(6) .
P15 O23 1.536(6) .
P15 O12 1.542(6) .
P15 C39 1.816(9) .
P16 O17 1.520(7) .
P16 O45 1.545(7) .
P16 O27 1.551(7) .
P16 C34 1.805(10) .
P17 O13 1.520(7) .
P17 O30 1.545(6) .
P17 O7 1.554(6) .
P17 C33 1.804(9) .
P18 O22 1.527(6) .
P18 O10 1.545(6) .
P18 O40 1.551(6) .
P18 C44 1.801(9) .
O1 Mn2 1.852(8) 3_656
O21 Mn3 1.864(7) 3_656
O44 Mn6 1.868(7) 3_655
O48 Mn6 1.846(7) 3_655
O59 Mn3 1.876(9) 3_656
O64 Mn2 1.863(7) 3_656
O72 Mn5 1.860(8) 3_655
O86 Mn5 1.865(7) 3_655
N1 C7 1.311(12) .
N1 C62 1.351(14) .
N2 C012 1.309(16) .
N2 C60 1.349(17) .
N3 C61 1.323(14) .
N3 C9 1.330(15) .
N4 C26 1.319(12) .
N4 C68 1.330(12) .
N5 C70 1.313(14) .
N5 C29 1.319(13) .
N6 C31 1.322(13) .
N6 C30 1.329(13) .
C1 C99 1.525(19) .
C1 C77 1.539(16) .
C1 C75 1.539(17) .
C2 C12 1.506(15) .
C2 C55 1.507(14) .
C2 C54 1.522(14) .
C3 C11 1.355(15) .
C3 C27 1.378(15) .
C3 H3A 0.9500 .
C4 C9 1.380(15) .
C4 C49 1.381(16) .
C4 H4A 0.9500 .
C5 C40 1.535(13) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C7 C20 1.371(15) .
C7 H7A 0.9500 .
C8 C37 1.539(15) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9500 .
C10 C37 1.523(14) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C68 1.392(15) .
C11 H11A 0.9500 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C012 C104 1.35(3) .
C012 H01A 0.9500 .
C13 C39 1.537(13) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C76 1.481(18) .
C14 C21 1.501(16) .
C14 C82 1.553(17) .
C15 C39 1.528(14) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C33 1.515(14) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C100 1.496(18) .
C17 C19 1.497(14) .
C17 C86 1.520(17) .
C18 C34 1.548(15) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C78 1.350(18) .
C20 H20A 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C102 1.488(16) .
C22 C65 1.492(14) .
C22 C95 1.496(16) .
C23 C93 1.490(16) .
C23 C97 1.504(17) .
C23 C98 1.516(16) .
C24 C28 1.497(15) .
C24 C96 1.501(15) .
C24 C66 1.517(14) .
C25 C92 1.471(17) .
C25 C83 1.497(15) .
C25 C103 1.553(17) .
C26 C27 1.388(14) .
C26 H26A 0.9500 .
C27 H27A 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C67 1.387(18) .
C29 H29A 0.9500 .
C30 C64 1.371(15) .
C30 H30A 0.9500 .
C31 C69 1.369(14) .
C31 H31A 0.9500 .
C32 C33 1.555(13) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C59 1.517(14) .
C34 C72 1.520(15) .
C34 C81 1.524(17) .
C35 C46 1.512(15) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C37 C71 1.521(14) .
C38 C39 1.515(13) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C40 C42 1.505(14) .
C40 C41 1.525(12) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.520(14) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.527(14) .
C44 C56 1.539(14) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C58 1.519(14) .
C46 C73 1.525(16) .
C47 C87 1.467(17) .
C47 C101 1.475(19) .
C47 C94 1.48(2) .
C48 C49 1.353(16) .
C48 C61 1.400(15) .
C48 H48A 0.9500 .
C49 H49A 0.9500 .
C50 C52 1.530(15) .
C50 C51 1.541(14) .
C50 C53 1.548(15) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C90 1.521(18) .
C57 C91 1.525(18) .
C57 C80 1.532(16) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 C105 1.398(19) .
C60 H60A 0.9500 .
C61 H61A 0.9500 .
C62 C85 1.363(17) .
C62 H62A 0.9500 .
C63 C69 1.350(17) .
C63 C64 1.375(18) .
C63 H63A 0.9500 .
C64 H64A 0.9500 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C84 1.35(2) .
C67 H67A 0.9500 .
C68 H68A 0.9500 .
C69 H69A 0.9500 .
C70 C79 1.403(16) .
C70 H70A 0.9500 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 C85 1.37(2) .
C78 H78A 0.9500 .
C79 C84 1.38(2) .
C79 H79A 0.9500 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9500 .
C85 H85A 0.9500 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 C104 1.36(3) .
C88 C105 1.40(3) .
C88 H88A 0.9500 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 H10M 0.9800 .
C100 H10N 0.9800 .
C100 H10O 0.9800 .
C101 H10J 0.9800 .
C101 H10K 0.9800 .
C101 H10L 0.9800 .
C102 H10G 0.9800 .
C102 H10H 0.9800 .
C102 H10I 0.9800 .
C103 H10D 0.9800 .
C103 H10E 0.9800 .
C103 H10F 0.9800 .
C104 H10P 0.9500 .
C105 H10Q 0.9500 .
N1W C1W 1.25(2) .
C1W C2W 1.48(2) .
N2W C3W 1.177(16) .
C3W C4W 1.408(15) .
N3W C5W 1.211(15) .
C5W C6W 1.472(16) .
N4W C7W 1.158(14) .
C7W C8W 1.449(15) .
N5W C9W 1.202(18) .
C9W C10W 1.453(18) .
N6W C11W 1.204(17) .
C11W C12W 1.459(17) .
N7W C13W 1.204(17) .
C13W C14W 1.454(17) .
N8W C15W 1.196(19) .
C15W C16W 1.413(18) .
N9W C17W 1.225(18) .
C17W C18W 1.450(18) .
N10W C21W 1.184(19) .
N10W C19W 1.230(19) .
C19W C20W 1.42(2) .
C21W C22W 1.43(2) .
N11W C23W 1.22(2) .
C23W C24W 1.44(2) .
N12W C25W 1.23(2) .
C25W C26W 1.46(2) .
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 0.105 0.048 0.258 52 1 ' '
2 0.895 -0.048 0.742 52 1 ' '
3 0.473 0.120 0.258 77 11 ' '
4 0.110 0.073 0.375 7 0 ' '
5 0.077 0.090 0.938 11 -1 ' '
6 0.838 0.114 0.893 16 1 ' '
7 0.667 0.167 0.186 7 0 ' '
8 0.323 0.205 0.751 34 3 ' '
9 0.657 0.215 0.878 13 1 ' '
10 0.657 0.285 0.378 13 1 ' '
11 0.323 0.295 0.251 34 3 ' '
12 0.473 0.380 0.758 76 11 ' '
13 0.667 0.333 0.686 7 0 ' '
14 0.838 0.386 0.393 16 1 ' '
15 0.077 0.410 0.438 11 -1 ' '
16 0.105 0.452 0.758 53 1 ' '
17 0.110 0.427 0.875 7 0 ' '
18 0.895 0.548 0.242 51 1 ' '
19 0.527 0.620 0.242 77 11 ' '
20 0.890 0.573 0.125 7 0 ' '
21 0.923 0.590 0.562 11 -1 ' '
22 0.162 0.614 0.606 16 1 ' '
23 0.333 0.667 0.314 7 0 ' '
24 0.677 0.705 0.749 33 3 ' '
25 0.343 0.715 0.622 13 1 ' '
26 0.343 0.785 0.122 13 1 ' '
27 0.677 0.795 0.249 34 3 ' '
28 0.527 0.880 0.742 77 11 ' '
29 0.333 0.833 0.814 7 0 ' '
30 0.162 0.886 0.106 16 1 ' '
31 0.923 0.910 0.062 11 -1 ' '
32 0.890 0.927 0.625 7 0 ' '
