#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:43:13 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231912 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346666.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_4346666
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Kuzmin, Alexey V.'
'Nakano, Yoshiaki'
'Faraonov, Maxim A.'
'Khasanov, Salavat S.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Saito, Gunzi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Coordination Complexes of Transition Metals (M = Mo, Fe, Rh, and Ru) with
 Tin(II) Phthalocyanine in Neutral, Monoanionic, and Dianionic States.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1390
_journal_page_last               1402
_journal_paper_doi               10.1021/acs.inorgchem.5b01906
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'3(C36 H16 Fe N8 O4 Sn), 3(C18 H36 N2 Na), (C6 H4 Cl2)'
_chemical_formula_sum            'C168 H160 Cl2 Fe3 N30 Na3 O30 Sn3'
_chemical_formula_weight         3742.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.649(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3558(3)
_cell_length_b                   37.2399(6)
_cell_length_c                   16.3799(3)
_cell_measurement_reflns_used    12600
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.2
_cell_volume                     8054.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65899
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.031
_diffrn_reflns_theta_min         1.542
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             3826
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.038
_refine_diff_density_max         4.201
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1526
_refine_ls_number_reflns         19416
_refine_ls_number_restraints     1804
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0447P)²+21.8955P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14365
_reflns_number_total             19416
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01906_si_002.cif
_cod_data_source_block           SnPc_cryptNa_FeCO4
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4346666
_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.
;
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.969
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C101 C 0.7160 -0.0076 0.1813 0.018 Uani 1 1 d . . . . .
C102 C 0.7972 -0.0303 0.2189 0.019 Uani 1 1 d . . . . .
C103 C 0.8870 -0.0173 0.1935 0.021 Uani 1 1 d . . . . .
C104 C 0.8600 0.0137 0.1437 0.019 Uani 1 1 d . . . . .
C105 C 0.8995 0.0598 0.0561 0.017 Uani 1 1 d . . . . .
C106 C 0.9712 0.0779 0.0114 0.021 Uani 1 1 d . . . . .
C107 C 0.9159 0.1027 -0.0419 0.023 Uani 1 1 d . . . . .
C108 C 0.8098 0.0993 -0.0291 0.019 Uani 1 1 d . . . . .
C109 C 0.6381 0.1095 -0.0721 0.020 Uani 1 1 d . . . . .
C110 C 0.5551 0.1244 -0.1297 0.023 Uani 1 1 d . . . . .
C111 C 0.4656 0.1086 -0.1117 0.021 Uani 1 1 d . . . . .
C112 C 0.4939 0.0844 -0.0432 0.018 Uani 1 1 d . . . . .
C113 C 0.4542 0.0396 0.0462 0.018 Uani 1 1 d . . . . .
C114 C 0.3826 0.0163 0.0774 0.020 Uani 1 1 d . . . . .
C115 C 0.4368 -0.0055 0.1389 0.021 Uani 1 1 d . . . . .
C116 C 0.5433 0.0040 0.1425 0.016 Uani 1 1 d . . . . .
C117 C 0.7985 -0.0614 0.2669 0.024 Uani 1 1 d . . . . .
H117 H 0.7381 -0.0705 0.2834 0.029 Uiso 1 1 calc R U . . .
C118 C 0.8902(4) -0.07854(12) 0.2895(3) 0.0299(10) Uani 1 1 d . . . . .
H118 H 0.8928 -0.0996 0.3223 0.036 Uiso 1 1 calc R U . . .
C119 C 0.9798(3) -0.06545(12) 0.2650(3) 0.0309(10) Uani 1 1 d . . . . .
H119 H 1.0417 -0.0778 0.2818 0.037 Uiso 1 1 calc R U . . .
C120 C 0.9793(3) -0.03513(12) 0.2170(3) 0.0269(9) Uani 1 1 d . . . . .
H120 H 1.0400 -0.0265 0.2002 0.032 Uiso 1 1 calc R U . . .
C121 C 1.0738(3) 0.07335(12) 0.0117(3) 0.0267(9) Uani 1 1 d . . . . .
H121 H 1.1109 0.0563 0.0473 0.032 Uiso 1 1 calc R U . . .
C122 C 1.1213(3) 0.09406(13) -0.0407(3) 0.0311(10) Uani 1 1 d . . . . .
H122 H 1.1920 0.0915 -0.0409 0.037 Uiso 1 1 calc R U . . .
C123 C 1.0657(3) 0.11894(13) -0.0939(3) 0.0316(10) Uani 1 1 d . . . . .
H123 H 1.0999 0.1329 -0.1296 0.038 Uiso 1 1 calc R U . . .
C124 C 0.9628(3) 0.12364(12) -0.0958(3) 0.0263(9) Uani 1 1 d . . . . .
H124 H 0.9256 0.1404 -0.1322 0.032 Uiso 1 1 calc R U . . .
C125 C 0.5534(3) 0.14905(12) -0.1943(3) 0.0269(9) Uani 1 1 d . . . . .
H125 H 0.6139 0.1596 -0.2071 0.032 Uiso 1 1 calc R U . . .
C126 C 0.4596(4) 0.15755(13) -0.2391(3) 0.0340(11) Uani 1 1 d . . . . .
H126 H 0.4560 0.1744 -0.2829 0.041 Uiso 1 1 calc R U . . .
C127 C 0.3699(3) 0.14170(13) -0.2209(3) 0.0320(11) Uani 1 1 d . . . . .
H127 H 0.3070 0.1481 -0.2527 0.038 Uiso 1 1 calc R U . . .
C128 C 0.3717(3) 0.11719(12) -0.1579(3) 0.0257(9) Uani 1 1 d . . . . .
H128 H 0.3111 0.1064 -0.1461 0.031 Uiso 1 1 calc R U . . .
C129 C 0.2781(3) 0.01307(11) 0.0564(2) 0.0212(8) Uani 1 1 d . . . . .
H129 H 0.2418 0.0271 0.0134 0.025 Uiso 1 1 calc R U . . .
C130 C 0.2288(3) -0.01121(12) 0.1003(3) 0.0262(9) Uani 1 1 d . . . . .
H130 H 0.1571 -0.0132 0.0887 0.031 Uiso 1 1 calc R U . . .
C131 C 0.2826(3) -0.03288(12) 0.1617(3) 0.0279(10) Uani 1 1 d . . . . .
H131 H 0.2466 -0.0494 0.1906 0.033 Uiso 1 1 calc R U . . .
C132 C 0.3870(3) -0.03088(11) 0.1812(3) 0.0247(9) Uani 1 1 d . . . . .
H132 H 0.4233 -0.0462 0.2217 0.030 Uiso 1 1 calc R U . . .
C133 C 0.5494(4) 0.12040(13) 0.1636(3) 0.0342(11) Uani 1 1 d . . . . .
C134 C 0.7154(3) 0.07836(12) 0.2807(3) 0.0265(9) Uani 1 1 d . . . . .
C135 C 0.7774(4) 0.13543(13) 0.1663(3) 0.0364(11) Uani 1 1 d . . . . .
C136 C 0.6690(4) 0.14588(13) 0.2869(3) 0.0345(11) Uani 1 1 d . . . . .
Fe1 Fe 0.67792(5) 0.11356(2) 0.20880(4) 0.02247(13) Uani 1 1 d . . . . .
N101 N 0.7561(2) 0.01901(9) 0.13704(19) 0.0181(7) Uani 1 1 d . . . . .
N102 N 0.8037(2) 0.07360(9) 0.0304(2) 0.0190(7) Uani 1 1 d . . . . .
N103 N 0.5975(2) 0.08596(9) -0.02037(19) 0.0177(7) Uani 1 1 d . . . . .
N104 N 0.5510(2) 0.03177(9) 0.0867(2) 0.0186(7) Uani 1 1 d . . . . .
N105 N 0.9263(2) 0.03300(9) 0.1086(2) 0.0211(7) Uani 1 1 d . . . . .
N106 N 0.7352(3) 0.11673(9) -0.0749(2) 0.0211(7) Uani 1 1 d . . . . .
N107 N 0.4271(2) 0.06388(9) -0.01162(19) 0.0187(7) Uani 1 1 d . . . . .
N108 N 0.6187(3) -0.01327(9) 0.1886(2) 0.0203(7) Uani 1 1 d . . . . .
O101 O 0.4651(3) 0.12493(11) 0.1363(2) 0.0500(10) Uani 1 1 d . . . . .
O102 O 0.7405(3) 0.05677(9) 0.3292(2) 0.0402(8) Uani 1 1 d . . . . .
O103 O 0.8429(3) 0.14975(11) 0.1406(2) 0.0591(12) Uani 1 1 d . . . . .
O104 O 0.6605(3) 0.16656(11) 0.3371(2) 0.0560(11) Uani 1 1 d . . . . .
Sn1 Sn 0.67771(2) 0.06797(2) 0.09702(2) 0.01654(7) Uani 1 1 d . . . . .
C201 C 0.8217(4) 0.23145(12) 0.8713(3) 0.0293(10) Uani 1 1 d . . . . .
C202 C 0.8407(3) 0.21965(11) 0.7896(3) 0.0242(9) Uani 1 1 d . . . . .
C203 C 0.8391(3) 0.17618(11) 0.6873(2) 0.0213(8) Uani 1 1 d . . . . .
C204 C 0.8114(3) 0.14091(11) 0.6572(3) 0.0230(9) Uani 1 1 d . . . . .
C205 C 0.8207(3) 0.14076(11) 0.5728(3) 0.0212(8) Uani 1 1 d . . . . .
C206 C 0.8538(3) 0.17599(11) 0.5528(3) 0.0219(9) Uani 1 1 d . . . . .
C207 C 0.8789(3) 0.21960(11) 0.4558(3) 0.0229(9) Uani 1 1 d . . . . .
C208 C 0.8880(3) 0.23125(12) 0.3721(3) 0.0266(9) Uani 1 1 d . . . . .
C209 C 0.7798(5) 0.23116(13) 1.0067(3) 0.0454(14) Uani 1 1 d . . . . .
H209 H 0.7659 0.2187 1.0544 0.054 Uiso 1 1 calc R U . . .
C210 C 0.7997(4) 0.21154(13) 0.9388(3) 0.0365(11) Uani 1 1 d . . . . .
H210 H 0.7984 0.1860 0.9382 0.044 Uiso 1 1 calc R U . . .
C211 C 0.7751(3) 0.11064(11) 0.6949(3) 0.0257(9) Uani 1 1 d . . . . .
H211 H 0.7670 0.1109 0.7516 0.031 Uiso 1 1 calc R U . . .
C212 C 0.7516(3) 0.08057(12) 0.6467(3) 0.0293(10) Uani 1 1 d . . . . .
H212 H 0.7287 0.0595 0.6708 0.035 Uiso 1 1 calc R U . . .
C213 C 0.7610(3) 0.08065(12) 0.5617(3) 0.0284(10) Uani 1 1 d . . . . .
H213 H 0.7445 0.0595 0.5302 0.034 Uiso 1 1 calc R U . . .
C214 C 0.7932(3) 0.11030(11) 0.5236(3) 0.0275(9) Uani 1 1 d . . . . .
H214 H 0.7969 0.1103 0.4661 0.033 Uiso 1 1 calc R U . . .
C215 C 0.8932(4) 0.21185(13) 0.3005(3) 0.0322(10) Uani 1 1 d . . . . .
H215 H 0.8917 0.1863 0.3003 0.039 Uiso 1 1 calc R U . . .
C216 C 0.9007(4) 0.23136(13) 0.2285(3) 0.0377(12) Uani 1 1 d . . . . .
H216 H 0.9058 0.2189 0.1788 0.045 Uiso 1 1 calc R U . . .
C217 C 1.1105(4) 0.2082(2) 0.7101(4) 0.068(2) Uani 1 1 d . . . . .
C218 C 1.1145(5) 0.2500 0.5496(5) 0.0334(15) Uani 1 2 d S T P . .
C219 C 1.2540(6) 0.2500 0.6729(5) 0.056(2) Uani 1 2 d S T P . .
Fe2 Fe 1.11995(7) 0.2500 0.65945(6) 0.0294(2) Uani 1 2 d S T P . .
N201 N 0.8549(4) 0.2500 0.7430(3) 0.0232(11) Uani 1 2 d S T P . .
N202 N 0.8635(3) 0.19682(9) 0.6235(2) 0.0215(7) Uani 1 1 d . . . . .
N203 N 0.8757(4) 0.2500 0.5048(3) 0.0211(10) Uani 1 2 d S T P . .
N204 N 0.8347(3) 0.18617(9) 0.7659(2) 0.0251(8) Uani 1 1 d . . . . .
N205 N 0.8699(3) 0.18589(9) 0.4768(2) 0.0230(7) Uani 1 1 d . . . . .
O201 O 1.1065(4) 0.18126(18) 0.7426(5) 0.133(3) Uani 1 1 d . . . . .
O202 O 1.1170(4) 0.2500 0.4806(3) 0.0498(14) Uani 1 2 d S T P . .
O203 O 1.3408(4) 0.2500 0.6788(5) 0.097(3) Uani 1 2 d S T P . .
Sn2 Sn 0.93089(3) 0.2500 0.63565(2) 0.01917(9) Uani 1 2 d S T P . .
C301 C 0.0037(4) 0.10400(19) 0.4029(4) 0.0562(17) Uani 1 1 d . . . . .
H30A H -0.0691 0.0981 0.3998 0.067 Uiso 1 1 calc R U . . .
H30B H 0.0089 0.1266 0.3719 0.067 Uiso 1 1 calc R U . . .
C302 C 0.0490(4) 0.10989(17) 0.4928(3) 0.0473(14) Uani 1 1 d . . . . .
H30C H 0.0107 0.1291 0.5164 0.057 Uiso 1 1 calc R U . . .
H30D H 0.0421 0.0876 0.5243 0.057 Uiso 1 1 calc R U . . .
C303 C 0.1706(5) 0.15720(15) 0.4935(4) 0.0558(16) Uani 1 1 d . . . . .
H30E H 0.1421 0.1707 0.5369 0.067 Uiso 1 1 calc R U . . .
H30F H 0.1376 0.1658 0.4389 0.067 Uiso 1 1 calc R U . . .
C304 C 0.2822(5) 0.16286(16) 0.5024(4) 0.0565(16) Uani 1 1 d . . . . .
H30G H 0.2975 0.1888 0.5001 0.068 Uiso 1 1 calc R U . . .
H30H H 0.3153 0.1534 0.5562 0.068 Uiso 1 1 calc R U . . .
C305 C 0.4263(4) 0.14741(15) 0.4362(4) 0.0526(15) Uani 1 1 d . . . . .
H30I H 0.4477 0.1723 0.4510 0.063 Uiso 1 1 calc R U . . .
H30J H 0.4405 0.1428 0.3796 0.063 Uiso 1 1 calc R U . . .
C306 C 0.4885(4) 0.12193(15) 0.4949(4) 0.0470(14) Uani 1 1 d . . . . .
H30K H 0.5611 0.1253 0.4909 0.056 Uiso 1 1 calc R U . . .
H30L H 0.4785 0.1276 0.5521 0.056 Uiso 1 1 calc R U . . .
C307 C 0.0225(4) 0.03955(18) 0.3884(4) 0.0581(17) Uani 1 1 d . . . . .
H30M H -0.0396 0.0324 0.3511 0.070 Uiso 1 1 calc R U . . .
H30N H 0.0058 0.0408 0.4452 0.070 Uiso 1 1 calc R U . . .
C308 C 0.1023(5) 0.01147(16) 0.3855(4) 0.0566(16) Uani 1 1 d . . . . .
H30O H 0.0754 -0.0122 0.3995 0.068 Uiso 1 1 calc R U . . .
H30P H 0.1187 0.0100 0.3286 0.068 Uiso 1 1 calc R U . . .
C309 C 0.1875(4) 0.01130(13) 0.5251(3) 0.0410(12) Uani 1 1 d . . . . .
H30Q H 0.1680 -0.0141 0.5311 0.049 Uiso 1 1 calc R U . . .
H30R H 0.1363 0.0268 0.5455 0.049 Uiso 1 1 calc R U . . .
C310 C 0.2890(4) 0.01813(12) 0.5728(3) 0.0354(11) Uani 1 1 d . . . . .
H31A H 0.2904 0.0112 0.6313 0.042 Uiso 1 1 calc R U . . .
H31B H 0.3412 0.0041 0.5498 0.042 Uiso 1 1 calc R U . . .
C311 C 0.4048(4) 0.06573(15) 0.6072(3) 0.0389(12) Uani 1 1 d . . . . .
H31C H 0.4235 0.0504 0.6566 0.047 Uiso 1 1 calc R U . . .
H31D H 0.4026 0.0910 0.6260 0.047 Uiso 1 1 calc R U . . .
C312 C 0.4828(4) 0.06216(15) 0.5523(3) 0.0408(12) Uani 1 1 d . . . . .
H31E H 0.4870 0.0367 0.5358 0.049 Uiso 1 1 calc R U . . .
H31F H 0.5494 0.0691 0.5832 0.049 Uiso 1 1 calc R U . . .
C313 C 0.0355(4) 0.07890(19) 0.2739(4) 0.0567(17) Uani 1 1 d . . . . .
H31G H -0.0373 0.0839 0.2560 0.068 Uiso 1 1 calc R U . . .
H31H H 0.0518 0.0559 0.2485 0.068 Uiso 1 1 calc R U . . .
C314 C 0.0971(5) 0.10845(18) 0.2432(3) 0.0566(17) Uani 1 1 d . . . . .
H31I H 0.0820 0.1096 0.1822 0.068 Uiso 1 1 calc R U . . .
H31J H 0.0775 0.1317 0.2654 0.068 Uiso 1 1 calc R U . . .
C315 C 0.2479(5) 0.07935(16) 0.2141(3) 0.0482(14) Uani 1 1 d . . . . .
H31K H 0.2464 0.0906 0.1591 0.058 Uiso 1 1 calc R U . . .
H31L H 0.2093 0.0566 0.2071 0.058 Uiso 1 1 calc R U . . .
C316 C 0.3543(4) 0.07233(15) 0.2526(3) 0.0431(13) Uani 1 1 d . . . . .
H31M H 0.3904 0.0588 0.2139 0.052 Uiso 1 1 calc R U . . .
H31N H 0.3904 0.0953 0.2659 0.052 Uiso 1 1 calc R U . . .
C317 C 0.4492(4) 0.04041(15) 0.3642(3) 0.0465(14) Uani 1 1 d . . . . .
H31O H 0.4867 0.0306 0.3214 0.056 Uiso 1 1 calc R U . . .
H31P H 0.4408 0.0208 0.4034 0.056 Uiso 1 1 calc R U . . .
C318 C 0.5110(4) 0.07047(16) 0.4101(3) 0.0432(13) Uani 1 1 d . . . . .
H31Q H 0.5789 0.0613 0.4332 0.052 Uiso 1 1 calc R U . . .
H31R H 0.5200 0.0901 0.3710 0.052 Uiso 1 1 calc R U . . .
N301 N 0.0541(3) 0.07517(13) 0.3641(3) 0.0446(11) Uani 1 1 d . . . . .
N302 N 0.4610(3) 0.08468(12) 0.4771(2) 0.0361(9) Uani 1 1 d . . . . .
Na3 Na 0.25410(13) 0.08165(5) 0.42220(11) 0.0297(4) Uani 1 1 d . . . . .
O301 O 0.1532(3) 0.11972(9) 0.5015(2) 0.0383(8) Uani 1 1 d . . . . .
O302 O 0.3190(3) 0.14449(9) 0.4365(2) 0.0428(9) Uani 1 1 d . . . . .
O303 O 0.1927(3) 0.01912(9) 0.4413(2) 0.0407(8) Uani 1 1 d . . . . .
O304 O 0.3073(2) 0.05556(8) 0.56658(19) 0.0303(7) Uani 1 1 d . . . . .
O305 O 0.2047(3) 0.10291(10) 0.2678(2) 0.0458(9) Uani 1 1 d . . . . .
O306 O 0.3520(3) 0.05204(10) 0.3259(2) 0.0403(8) Uani 1 1 d . . . . .
C501 C 0.2464(10) 0.2818(3) 0.2782(7) 0.044(4) Uani 0.156(2) 1 d DG U P A -1
H50A H 0.1739 0.2829 0.2541 0.053 Uiso 0.156(2) 1 calc R U P A -1
H50B H 0.2511 0.2847 0.3387 0.053 Uiso 0.156(2) 1 calc R U P A -1
C502 C 0.3000(13) 0.3114(3) 0.2452(6) 0.046(4) Uani 0.156(2) 1 d D U P A -1
H50C H 0.2696 0.3344 0.2595 0.055 Uiso 0.156(2) 1 calc R U P A -1
H50D H 0.3715 0.3112 0.2721 0.055 Uiso 0.156(2) 1 calc R U P A -1
C503 C 0.2003(11) 0.3218(4) 0.1096(7) 0.063(5) Uani 0.156(2) 1 d D U P A -1
H50E H 0.1436 0.3069 0.1231 0.075 Uiso 0.156(2) 1 calc R U P A -1
H50F H 0.1869 0.3472 0.1221 0.075 Uiso 0.156(2) 1 calc R U P A -1
C504 C 0.2119(14) 0.3176(3) 0.0237(7) 0.062(5) Uani 0.156(2) 1 d D U P A -1
H50G H 0.1480 0.3248 -0.0113 0.074 Uiso 0.156(2) 1 calc R U P A -1
H50H H 0.2660 0.3340 0.0110 0.074 Uiso 0.156(2) 1 calc R U P A -1
C505 C 0.2464(9) 0.2762(4) -0.0780(6) 0.045(4) Uani 0.156(2) 1 d D U P A -1
H50I H 0.1998 0.2914 -0.1159 0.054 Uiso 0.156(2) 1 calc R U P A -1
H50J H 0.2282 0.2507 -0.0903 0.054 Uiso 0.156(2) 1 calc R U P A -1
C506 C 0.3536(9) 0.2827(3) -0.0920(7) 0.042(4) Uani 0.156(2) 1 d D U P A -1
H50K H 0.3578 0.2792 -0.1513 0.050 Uiso 0.156(2) 1 calc R U P A -1
H50L H 0.3716 0.3080 -0.0781 0.050 Uiso 0.156(2) 1 calc R U P A -1
C507 C 0.2101(8) 0.2171(3) 0.2491(6) 0.040(3) Uani 0.156(2) 1 d D U P A -1
H50M H 0.2439 0.1936 0.2600 0.048 Uiso 0.156(2) 1 calc R U P A -1
H50N H 0.1628 0.2204 0.2896 0.048 Uiso 0.156(2) 1 calc R U P A -1
C508 C 0.1518(8) 0.2172(3) 0.1642(6) 0.040(3) Uani 0.156(2) 1 d D U P A -1
H50O H 0.1000 0.1980 0.1600 0.048 Uiso 0.156(2) 1 calc R U P A -1
H50P H 0.1161 0.2404 0.1542 0.048 Uiso 0.156(2) 1 calc R U P A -1
C509 C 0.2393(7) 0.1754(2) 0.0904(6) 0.048(3) Uani 0.156(2) 1 d D U P A -1
H50Q H 0.1769 0.1609 0.0763 0.057 Uiso 0.156(2) 1 calc R U P A -1
H50R H 0.2785 0.1656 0.1417 0.057 Uiso 0.156(2) 1 calc R U P A -1
C510 C 0.3012(8) 0.1738(2) 0.0215(6) 0.047(3) Uani 0.156(2) 1 d D U P A -1
H51A H 0.3204 0.1487 0.0110 0.056 Uiso 0.156(2) 1 calc R U P A -1
H51B H 0.2628 0.1838 -0.0299 0.056 Uiso 0.156(2) 1 calc R U P A -1
C511 C 0.4611(9) 0.1956(3) -0.0096(7) 0.046(4) Uani 0.156(2) 1 d D U P A -1
H51C H 0.4635 0.1715 -0.0346 0.055 Uiso 0.156(2) 1 calc R U P A -1
H51D H 0.5296 0.2012 0.0199 0.055 Uiso 0.156(2) 1 calc R U P A -1
C512 C 0.4329(12) 0.2228(3) -0.0769(6) 0.045(4) Uani 0.156(2) 1 d D U P A -1
H51E H 0.4841 0.2224 -0.1148 0.054 Uiso 0.156(2) 1 calc R U P A -1
H51F H 0.3667 0.2161 -0.1091 0.054 Uiso 0.156(2) 1 calc R U P A -1
C513 C 0.3773(7) 0.2367(3) 0.3202(5) 0.044(3) Uani 0.156(2) 1 d D U P A -1
H51G H 0.3553 0.2242 0.3678 0.052 Uiso 0.156(2) 1 calc R U P A -1
H51H H 0.4128 0.2590 0.3410 0.052 Uiso 0.156(2) 1 calc R U P A -1
C514 C 0.4496(8) 0.2130(3) 0.2829(6) 0.043(3) Uani 0.156(2) 1 d D U P A -1
H51I H 0.5064 0.2063 0.3262 0.051 Uiso 0.156(2) 1 calc R U P A -1
H51J H 0.4141 0.1907 0.2624 0.051 Uiso 0.156(2) 1 calc R U P A -1
C515 C 0.5731(8) 0.2538(3) 0.2390(6) 0.038(3) Uani 0.156(2) 1 d D U P A -1
H51K H 0.6301 0.2405 0.2713 0.046 Uiso 0.156(2) 1 calc R U P A -1
H51L H 0.5531 0.2735 0.2738 0.046 Uiso 0.156(2) 1 calc R U P A -1
C516 C 0.6050(8) 0.2687(4) 0.1634(7) 0.038(3) Uani 0.156(2) 1 d D U P A -1
H51M H 0.6631 0.2852 0.1782 0.045 Uiso 0.156(2) 1 calc R U P A -1
H51N H 0.6263 0.2491 0.1291 0.045 Uiso 0.156(2) 1 calc R U P A -1
C517 C 0.5399(12) 0.3015(3) 0.0440(6) 0.040(3) Uani 0.156(2) 1 d D U P A -1
H51O H 0.6087 0.3120 0.0509 0.048 Uiso 0.156(2) 1 calc R U P A -1
H51P H 0.4910 0.3212 0.0287 0.048 Uiso 0.156(2) 1 calc R U P A -1
C518 C 0.5306(9) 0.2753(3) -0.0255(6) 0.040(4) Uani 0.156(2) 1 d D U P A -1
H51Q H 0.5804 0.2557 -0.0114 0.048 Uiso 0.156(2) 1 calc R U P A -1
H51R H 0.5471 0.2875 -0.0755 0.048 Uiso 0.156(2) 1 calc R U P A -1
N501 N 0.2876(6) 0.2461(2) 0.2602(4) 0.043(3) Uani 0.156(2) 1 d D U P A -1
N502 N 0.4264(7) 0.2595(2) -0.0439(4) 0.039(4) Uani 0.156(2) 1 d D U P A -1
Na5 Na 0.3579(4) 0.2471(2) 0.1060(3) 0.0281(12) Uani 0.156(2) 1 d D . P A -1
O501 O 0.2971(8) 0.30977(19) 0.1565(5) 0.050(5) Uani 0.156(2) 1 d D U P A -1
O502 O 0.2349(7) 0.2840(2) 0.0049(5) 0.066(5) Uani 0.156(2) 1 d D U P A -1
O503 O 0.2142(6) 0.2117(2) 0.1019(5) 0.045(4) Uani 0.156(2) 1 d D U P A -1
O504 O 0.3899(6) 0.19523(18) 0.0490(4) 0.039(4) Uani 0.156(2) 1 d D U P A -1
O505 O 0.4894(5) 0.2300(2) 0.2161(4) 0.043(4) Uani 0.156(2) 1 d D U P A -1
O506 O 0.5233(6) 0.2873(2) 0.1193(5) 0.045(5) Uani 0.156(2) 1 d D U P A -1
C601 C 0.2247(10) 0.2761(3) 0.2814(7) 0.043(4) Uani 0.267(3) 1 d D U P B -2
H60A H 0.1513 0.2751 0.2605 0.052 Uiso 0.267(3) 1 calc R U P B -2
H60B H 0.2330 0.2787 0.3422 0.052 Uiso 0.267(3) 1 calc R U P B -2
C602 C 0.2683(12) 0.3075(3) 0.2463(6) 0.046(4) Uani 0.267(3) 1 d D U P B -2
H60C H 0.2339 0.3293 0.2625 0.055 Uiso 0.267(3) 1 calc R U P B -2
H60D H 0.3408 0.3093 0.2700 0.055 Uiso 0.267(3) 1 calc R U P B -2
C603 C 0.1579(10) 0.3157(4) 0.1145(7) 0.062(5) Uani 0.267(3) 1 d D U P B -2
H60E H 0.1064 0.2990 0.1304 0.074 Uiso 0.267(3) 1 calc R U P B -2
H60F H 0.1397 0.3406 0.1283 0.074 Uiso 0.267(3) 1 calc R U P B -2
C604 C 0.1642(13) 0.3126(3) 0.0274(7) 0.065(5) Uani 0.267(3) 1 d D U P B -2
H60G H 0.0970 0.3180 -0.0048 0.078 Uiso 0.267(3) 1 calc R U P B -2
H60H H 0.2128 0.3306 0.0125 0.078 Uiso 0.267(3) 1 calc R U P B -2
C605 C 0.2006(9) 0.2730(4) -0.0774(6) 0.044(4) Uani 0.267(3) 1 d D U P B -2
H60I H 0.1484 0.2871 -0.1131 0.053 Uiso 0.267(3) 1 calc R U P B -2
H60J H 0.1878 0.2472 -0.0894 0.053 Uiso 0.267(3) 1 calc R U P B -2
C606 C 0.3038(8) 0.2830(3) -0.0964(6) 0.043(3) Uani 0.267(3) 1 d D U P B -2
H60K H 0.3046 0.2800 -0.1564 0.052 Uiso 0.267(3) 1 calc R U P B -2
H60L H 0.3167 0.3086 -0.0827 0.052 Uiso 0.267(3) 1 calc R U P B -2
C607 C 0.2020(8) 0.2107(3) 0.2525(6) 0.041(3) Uani 0.267(3) 1 d D U P B -2
H60M H 0.2417 0.1882 0.2615 0.049 Uiso 0.267(3) 1 calc R U P B -2
H60N H 0.1575 0.2122 0.2956 0.049 Uiso 0.267(3) 1 calc R U P B -2
C608 C 0.1385(7) 0.2096(3) 0.1697(6) 0.039(3) Uani 0.267(3) 1 d D U P B -2
H60O H 0.0916 0.1889 0.1675 0.046 Uiso 0.267(3) 1 calc R U P B -2
H60P H 0.0971 0.2317 0.1618 0.046 Uiso 0.267(3) 1 calc R U P B -2
C609 C 0.2293(7) 0.1712(2) 0.0906(6) 0.048(3) Uani 0.267(3) 1 d D U P B -2
H60Q H 0.1701 0.1549 0.0790 0.057 Uiso 0.267(3) 1 calc R U P B -2
H60R H 0.2739 0.1623 0.1402 0.057 Uiso 0.267(3) 1 calc R U P B -2
C610 C 0.2858(7) 0.1720(2) 0.0182(6) 0.047(3) Uani 0.267(3) 1 d D U P B -2
H61A H 0.3099 0.1477 0.0063 0.057 Uiso 0.267(3) 1 calc R U P B -2
H61B H 0.2420 0.1812 -0.0315 0.057 Uiso 0.267(3) 1 calc R U P B -2
C611 C 0.4362(8) 0.1989(3) -0.0201(6) 0.046(3) Uani 0.267(3) 1 d D U P B -2
H61C H 0.4424 0.1751 -0.0458 0.055 Uiso 0.267(3) 1 calc R U P B -2
H61D H 0.5045 0.2063 0.0065 0.055 Uiso 0.267(3) 1 calc R U P B -2
C612 C 0.3972(11) 0.2256(3) -0.0860(6) 0.046(3) Uani 0.267(3) 1 d D U P B -2
H61E H 0.4451 0.2270 -0.1265 0.055 Uiso 0.267(3) 1 calc R U P B -2
H61F H 0.3312 0.2172 -0.1155 0.055 Uiso 0.267(3) 1 calc R U P B -2
C613 C 0.3674(7) 0.2348(3) 0.3167(5) 0.045(3) Uani 0.267(3) 1 d D U P B -2
H61G H 0.3520 0.2213 0.3654 0.053 Uiso 0.267(3) 1 calc R U P B -2
H61H H 0.3986 0.2580 0.3365 0.053 Uiso 0.267(3) 1 calc R U P B -2
C614 C 0.4416(7) 0.2138(3) 0.2753(6) 0.042(3) Uani 0.267(3) 1 d D U P B -2
H61I H 0.5023 0.2085 0.3162 0.051 Uiso 0.267(3) 1 calc R U P B -2
H61J H 0.4104 0.1906 0.2559 0.051 Uiso 0.267(3) 1 calc R U P B -2
C615 C 0.5507(8) 0.2584(3) 0.2261(6) 0.037(3) Uani 0.267(3) 1 d D U P B -2
H61K H 0.6123 0.2468 0.2557 0.044 Uiso 0.267(3) 1 calc R U P B -2
H61L H 0.5289 0.2772 0.2625 0.044 Uiso 0.267(3) 1 calc R U P B -2
C616 C 0.5732(8) 0.2749(3) 0.1488(7) 0.038(3) Uani 0.267(3) 1 d D U P B -2
H61M H 0.6277 0.2929 0.1614 0.046 Uiso 0.267(3) 1 calc R U P B -2
H61N H 0.5964 0.2562 0.1129 0.046 Uiso 0.267(3) 1 calc R U P B -2
C617 C 0.4929(12) 0.3064(3) 0.0323(6) 0.040(3) Uani 0.267(3) 1 d D U P B -2
H61O H 0.5588 0.3189 0.0363 0.048 Uiso 0.267(3) 1 calc R U P B -2
H61P H 0.4390 0.3246 0.0196 0.048 Uiso 0.267(3) 1 calc R U P B -2
C618 C 0.4849(9) 0.2805(3) -0.0378(6) 0.040(3) Uani 0.267(3) 1 d D U P B -2
H61Q H 0.5396 0.2624 -0.0263 0.048 Uiso 0.267(3) 1 calc R U P B -2
H61R H 0.4947 0.2935 -0.0887 0.048 Uiso 0.267(3) 1 calc R U P B -2
N601 N 0.2724(6) 0.2419(2) 0.2607(4) 0.043(3) Uani 0.267(3) 1 d D U P B -2
N602 N 0.3845(6) 0.26169(19) -0.0518(4) 0.039(4) Uani 0.267(3) 1 d D U P B -2
Na6 Na 0.3306(4) 0.2462(2) 0.1022(2) 0.0281(12) Uani 0.267(3) 1 d D . P B -2
O601 O 0.2595(7) 0.30637(18) 0.1570(4) 0.052(4) Uani 0.267(3) 1 d D U P B -2
O602 O 0.1934(7) 0.2799(2) 0.0068(4) 0.067(4) Uani 0.267(3) 1 d D U P B -2
O603 O 0.1969(5) 0.2065(2) 0.1040(5) 0.043(3) Uani 0.267(3) 1 d D U P B -2
O604 O 0.3702(6) 0.19588(17) 0.0423(4) 0.039(3) Uani 0.267(3) 1 d D U P B -2
O605 O 0.4721(5) 0.23242(19) 0.2065(4) 0.044(3) Uani 0.267(3) 1 d D U P B -2
O606 O 0.4852(6) 0.2912(2) 0.1086(4) 0.041(3) Uani 0.267(3) 1 d D U P B -2
C701 C 0.1965(10) 0.2731(3) 0.2816(7) 0.045(4) Uani 0.077(2) 1 d D U P C -3
H70A H 0.1234 0.2694 0.2623 0.053 Uiso 0.077(2) 1 calc R U P C -3
H70B H 0.2058 0.2763 0.3423 0.053 Uiso 0.077(2) 1 calc R U P C -3
C702 C 0.2295(13) 0.3056(3) 0.2436(6) 0.045(4) Uani 0.077(2) 1 d D U P C -3
H70C H 0.1897 0.3262 0.2593 0.054 Uiso 0.077(2) 1 calc R U P C -3
H70D H 0.3016 0.3101 0.2657 0.054 Uiso 0.077(2) 1 calc R U P C -3
C703 C 0.1138(10) 0.3091(4) 0.1132(7) 0.063(5) Uani 0.077(2) 1 d D U P C -3
H70E H 0.0682 0.2908 0.1313 0.076 Uiso 0.077(2) 1 calc R U P C -3
H70F H 0.0890 0.3332 0.1259 0.076 Uiso 0.077(2) 1 calc R U P C -3
C704 C 0.1184(13) 0.3056(3) 0.0259(7) 0.063(5) Uani 0.077(2) 1 d D U P C -3
H70G H 0.0493 0.3084 -0.0053 0.076 Uiso 0.077(2) 1 calc R U P C -3
H70H H 0.1609 0.3252 0.0087 0.076 Uiso 0.077(2) 1 calc R U P C -3
C705 C 0.1630(9) 0.2670(4) -0.0776(6) 0.044(5) Uani 0.077(2) 1 d D U P C -3
H70I H 0.1061 0.2789 -0.1132 0.053 Uiso 0.077(2) 1 calc R U P C -3
H70J H 0.1574 0.2408 -0.0878 0.053 Uiso 0.077(2) 1 calc R U P C -3
C706 C 0.2618(9) 0.2804(4) -0.0995(7) 0.043(4) Uani 0.077(2) 1 d D U P C -3
H70K H 0.2616 0.2772 -0.1595 0.052 Uiso 0.077(2) 1 calc R U P C -3
H70L H 0.2675 0.3065 -0.0876 0.052 Uiso 0.077(2) 1 calc R U P C -3
C707 C 0.1921(9) 0.2071(3) 0.2571(6) 0.041(4) Uani 0.077(2) 1 d D U P C -3
H70M H 0.2382 0.1862 0.2667 0.049 Uiso 0.077(2) 1 calc R U P C -3
H70N H 0.1488 0.2073 0.3012 0.049 Uiso 0.077(2) 1 calc R U P C -3
C708 C 0.1271(8) 0.2032(4) 0.1755(6) 0.041(4) Uani 0.077(2) 1 d D U P C -3
H70O H 0.0865 0.1809 0.1755 0.049 Uiso 0.077(2) 1 calc R U P C -3
H70P H 0.0794 0.2237 0.1671 0.049 Uiso 0.077(2) 1 calc R U P C -3
C709 C 0.2258(8) 0.1677(2) 0.0965(6) 0.047(3) Uani 0.077(2) 1 d D U P C -3
H70Q H 0.1716 0.1494 0.0872 0.057 Uiso 0.077(2) 1 calc R U P C -3
H70R H 0.2740 0.1607 0.1459 0.057 Uiso 0.077(2) 1 calc R U P C -3
C710 C 0.2794(8) 0.1701(2) 0.0227(6) 0.047(3) Uani 0.077(2) 1 d D U P C -3
H71A H 0.3100 0.1467 0.0118 0.057 Uiso 0.077(2) 1 calc R U P C -3
H71B H 0.2319 0.1774 -0.0269 0.057 Uiso 0.077(2) 1 calc R U P C -3
C711 C 0.4195(9) 0.2020(3) -0.0206(7) 0.046(4) Uani 0.077(2) 1 d D U P C -3
H71C H 0.4318 0.1784 -0.0450 0.055 Uiso 0.077(2) 1 calc R U P C -3
H71D H 0.4859 0.2120 0.0042 0.055 Uiso 0.077(2) 1 calc R U P C -3
C712 C 0.3712(12) 0.2267(3) -0.0875(6) 0.046(4) Uani 0.077(2) 1 d D U P C -3
H71E H 0.4170 0.2296 -0.1293 0.055 Uiso 0.077(2) 1 calc R U P C -3
H71F H 0.3074 0.2158 -0.1151 0.055 Uiso 0.077(2) 1 calc R U P C -3
C713 C 0.3509(7) 0.2374(3) 0.3166(5) 0.044(3) Uani 0.077(2) 1 d D U P C -3
H71G H 0.3410 0.2237 0.3666 0.052 Uiso 0.077(2) 1 calc R U P C -3
H71H H 0.3757 0.2616 0.3343 0.052 Uiso 0.077(2) 1 calc R U P C -3
C714 C 0.4292(8) 0.2188(3) 0.2747(6) 0.043(3) Uani 0.077(2) 1 d D U P C -3
H71I H 0.4921 0.2159 0.3148 0.052 Uiso 0.077(2) 1 calc R U P C -3
H71J H 0.4045 0.1945 0.2574 0.052 Uiso 0.077(2) 1 calc R U P C -3
C715 C 0.5230(8) 0.2668(3) 0.2204(6) 0.039(4) Uani 0.077(2) 1 d D U P C -3
H71K H 0.5882 0.2576 0.2495 0.046 Uiso 0.077(2) 1 calc R U P C -3
H71L H 0.4969 0.2849 0.2562 0.046 Uiso 0.077(2) 1 calc R U P C -3
C716 C 0.5383(9) 0.2835(4) 0.1413(7) 0.039(3) Uani 0.077(2) 1 d D U P C -3
H71M H 0.5874 0.3035 0.1516 0.047 Uiso 0.077(2) 1 calc R U P C -3
H71N H 0.5656 0.2655 0.1059 0.047 Uiso 0.077(2) 1 calc R U P C -3
C717 C 0.4461(12) 0.3112(3) 0.0241(7) 0.039(4) Uani 0.077(2) 1 d D U P C -3
H71O H 0.5079 0.3261 0.0260 0.047 Uiso 0.077(2) 1 calc R U P C -3
H71P H 0.3870 0.3274 0.0114 0.047 Uiso 0.077(2) 1 calc R U P C -3
C718 C 0.4437(9) 0.2848(3) -0.0444(7) 0.040(3) Uani 0.077(2) 1 d D U P C -3
H71Q H 0.5034 0.2688 -0.0329 0.049 Uiso 0.077(2) 1 calc R U P C -3
H71R H 0.4481 0.2978 -0.0964 0.049 Uiso 0.077(2) 1 calc R U P C -3
N701 N 0.2531(6) 0.2407(2) 0.2619(4) 0.042(4) Uani 0.077(2) 1 d D U P C -3
N702 N 0.3492(7) 0.2624(2) -0.0551(4) 0.039(4) Uani 0.077(2) 1 d D U P C -3
Na7 Na 0.3048(4) 0.2460(2) 0.1014(3) 0.0281(12) Uani 0.077(2) 1 d D . P C -3
O701 O 0.2185(8) 0.3037(2) 0.1543(5) 0.050(6) Uani 0.077(2) 1 d D U P C -3
O702 O 0.1563(7) 0.2741(2) 0.0065(5) 0.067(6) Uani 0.077(2) 1 d D U P C -3
O703 O 0.1838(6) 0.2018(2) 0.1086(5) 0.045(5) Uani 0.077(2) 1 d D U P C -3
O704 O 0.3568(6) 0.19703(18) 0.0436(5) 0.040(4) Uani 0.077(2) 1 d D U P C -3
O705 O 0.4521(6) 0.2380(2) 0.2040(4) 0.045(5) Uani 0.077(2) 1 d D U P C -3
O706 O 0.4451(6) 0.2964(2) 0.1018(5) 0.043(5) Uani 0.077(2) 1 d D U P C -3
Cl1D Cl 0.5924(2) 0.25606(10) 0.72712(18) 0.0634(5) Uani 0.39 1 d G U P D -3
Cl2D Cl 0.5984(3) 0.18644(8) 0.6235(2) 0.0504(5) Uani 0.39 1 d G U P D -3
C1D C 0.6100(4) 0.26033(14) 0.6197(3) 0.0196(9) Uiso 0.39 1 d G U P D -3
C2D C 0.6141(5) 0.22844(11) 0.5762(3) 0.0196(9) Uiso 0.39 1 d G U P D -3
C3D C 0.6266(5) 0.22928(12) 0.4935(3) 0.0196(9) Uiso 0.39 1 d G U P D -3
H3D H 0.6294 0.2075 0.4638 0.024 Uiso 0.39 1 calc R U P D -3
C4D C 0.6350(4) 0.26200(15) 0.4543(3) 0.0196(9) Uiso 0.39 1 d G U P D -3
H4D H 0.6435 0.2626 0.3977 0.024 Uiso 0.39 1 calc R U P D -3
C5D C 0.6309(5) 0.29389(12) 0.4978(4) 0.0196(9) Uiso 0.39 1 d G U P D -3
H5D H 0.6367 0.3163 0.4710 0.024 Uiso 0.39 1 calc R U P D -3
C6D C 0.6184(5) 0.29305(11) 0.5805(4) 0.0196(9) Uiso 0.39 1 d G U P D -3
H6D H 0.6156 0.3148 0.6102 0.024 Uiso 0.39 1 calc R U P D -3
Cl1A Cl 0.5925 0.2437 0.7402 0.063 Uani 0.11 1 d . U P D -2
Cl2A Cl 0.5947 0.1864 0.6027 0.050 Uani 0.11 1 d . U P D -2
C1A C 0.5998 0.2589 0.6361 0.020 Uiso 0.11 1 d . U P D -2
C2A C 0.6049 0.2326 0.5766 0.020 Uiso 0.11 1 d . U P D -2
C3A C 0.6210 0.2423 0.4977 0.020 Uiso 0.11 1 d . U P D -2
H3A H 0.6254 0.2243 0.4572 0.024 Uiso 0.11 1 calc R U P D -2
C4A C 0.6307(4) 0.27851(13) 0.4779(3) 0.0196(9) Uiso 0.11 1 d G U P D -2
H4A H 0.6386 0.2853 0.4233 0.024 Uiso 0.11 1 calc R U P D -2
C5A C 0.6288(6) 0.30452(10) 0.5385(4) 0.0196(9) Uiso 0.11 1 d G U P D -2
H5A H 0.6408 0.3290 0.5266 0.024 Uiso 0.11 1 calc R U P D -2
C6A C 0.6094(6) 0.29470(14) 0.6165(4) 0.0196(9) Uiso 0.11 1 d G U P D -2
H6A H 0.6026 0.3127 0.6564 0.024 Uiso 0.11 1 calc R U P D -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 0 0 0.0295 1.0006 -0.0007 0.0002 0.0424 -0.0331 -0.0001
1 0 5 0.0675 1.0004 0.0030 5.0030 -0.0641 -0.2228 -0.0259
5 2 0 0.0281 5.0029 1.9968 0.0012 0.2090 -0.1691 0.0373
-1 0 0 0.0082 -1.0006 0.0007 -0.0002 -0.0424 0.0331 0.0001
1 0 -5 0.0561 1.0007 -0.0045 -5.0025 0.1488 0.1566 0.0257
-1 0 -5 0.0543 -1.0004 -0.0030 -5.0030 0.0641 0.2228 0.0259
0 -1 0 0.1606 -0.0000 -1.0002 -0.0001 0.0014 0.0018 -0.0189
0 1 0 0.1606 0.0000 1.0002 0.0001 -0.0014 -0.0018 0.0189
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
N108 C101 N101 128.08(19) . .
N108 C101 C102 123.31(14) . .
N101 C101 C102 108.59(13) . .
C117 C102 C103 120.7 . .
C117 C102 C101 132.2 . .
C103 C102 C101 107.0 . .
C120 C103 C102 120.50(18) . .
C120 C103 C104 132.45(18) . .
C102 C103 C104 107.0 . .
N105 C104 N101 127.37(19) . .
N105 C104 C103 123.71(14) . .
N101 C104 C103 108.90(13) . .
N105 C105 N102 128.34(19) . .
N105 C105 C106 122.62(14) . .
N102 C105 C106 108.91(13) . .
C121 C106 C107 120.86(18) . .
C121 C106 C105 132.03(18) . .
C107 C106 C105 107.0 . .
C124 C107 C106 121.17(18) . .
C124 C107 C108 132.24(18) . .
C106 C107 C108 106.5 . .
N106 C108 N102 128.44(19) . .
N106 C108 C107 122.55(14) . .
N102 C108 C107 108.75(13) . .
N106 C109 N103 128.51(19) . .
N106 C109 C110 123.42(14) . .
N103 C109 C110 107.97(13) . .
C125 C110 C111 121.08(17) . .
C125 C110 C109 131.76(17) . .
C111 C110 C109 107.1 . .
C128 C111 C110 120.90(18) . .
C128 C111 C112 132.06(18) . .
C110 C111 C112 107.0 . .
N107 C112 N103 128.35(19) . .
N107 C112 C111 123.07(14) . .
N103 C112 C111 108.56(13) . .
N107 C113 N104 128.34(19) . .
N107 C113 C114 122.84(14) . .
N104 C113 C114 108.83(13) . .
C129 C114 C115 120.97(17) . .
C129 C114 C113 131.30(17) . .
C115 C114 C113 107.7 . .
C132 C115 C114 120.89(18) . .
C132 C115 C116 132.66(18) . .
C114 C115 C116 106.4 . .
N108 C116 N104 127.34(19) . .
N108 C116 C115 123.88(14) . .
N104 C116 C115 108.67(13) . .
C118 C117 C102 117.91(19) . .
C118 C117 H117 121.0 . .
C102 C117 H117 121.0 . .
C117 C118 C119 121.5(4) . .
C117 C118 H118 119.3 . .
C119 C118 H118 119.3 . .
C120 C119 C118 121.2(4) . .
C120 C119 H119 119.4 . .
C118 C119 H119 119.4 . .
C119 C120 C103 118.3(4) . .
C119 C120 H120 120.9 . .
C103 C120 H120 120.9 . .
C122 C121 C106 118.6(4) . .
C122 C121 H121 120.7 . .
C106 C121 H121 120.7 . .
C121 C122 C123 120.4(4) . .
C121 C122 H122 119.8 . .
C123 C122 H122 119.8 . .
C124 C123 C122 121.9(4) . .
C124 C123 H123 119.0 . .
C122 C123 H123 119.0 . .
C123 C124 C107 117.1(4) . .
C123 C124 H124 121.5 . .
C107 C124 H124 121.5 . .
C126 C125 C110 117.4(4) . .
C126 C125 H125 121.3 . .
C110 C125 H125 121.3 . .
C125 C126 C127 121.4(4) . .
C125 C126 H126 119.3 . .
C127 C126 H126 119.3 . .
C128 C127 C126 121.2(4) . .
C128 C127 H127 119.4 . .
C126 C127 H127 119.4 . .
C127 C128 C111 118.0(4) . .
C127 C128 H128 121.0 . .
C111 C128 H128 121.0 . .
C130 C129 C114 117.9(3) . .
C130 C129 H129 121.1 . .
C114 C129 H129 121.1 . .
C129 C130 C131 121.1(4) . .
C129 C130 H130 119.4 . .
C131 C130 H130 119.4 . .
C132 C131 C130 121.7(4) . .
C132 C131 H131 119.2 . .
C130 C131 H131 119.2 . .
C131 C132 C115 117.4(4) . .
C131 C132 H132 121.3 . .
C115 C132 H132 121.3 . .
O101 C133 Fe1 178.2(4) . .
O102 C134 Fe1 177.3(4) . .
O103 C135 Fe1 178.4(5) . .
O104 C136 Fe1 178.2(5) . .
C136 Fe1 C133 92.1(2) . .
C136 Fe1 C134 93.7(2) . .
C133 Fe1 C134 122.4(2) . .
C136 Fe1 C135 96.1(2) . .
C133 Fe1 C135 120.0(2) . .
C134 Fe1 C135 116.2(2) . .
C136 Fe1 Sn1 176.11(17) . .
C133 Fe1 Sn1 84.14(15) . .
C134 Fe1 Sn1 87.36(13) . .
C135 Fe1 Sn1 86.76(14) . .
C101 N101 C104 108.5(2) . .
C101 N101 Sn1 123.85(19) . .
C104 N101 Sn1 125.38(19) . .
C108 N102 C105 108.7(2) . .
C108 N102 Sn1 124.18(19) . .
C105 N102 Sn1 124.65(19) . .
C112 N103 C109 109.3(2) . .
C112 N103 Sn1 124.78(19) . .
C109 N103 Sn1 123.59(19) . .
C113 N104 C116 108.3(2) . .
C113 N104 Sn1 124.68(19) . .
C116 N104 Sn1 123.25(19) . .
C105 N105 C104 123.4(2) . .
C108 N106 C109 122.3(2) . .
C113 N107 C112 122.9(2) . .
C116 N108 C101 122.4(2) . .
N102 Sn1 N104 133.51(12) . .
N102 Sn1 N101 81.67(12) . .
N104 Sn1 N101 80.46(12) . .
N102 Sn1 N103 80.74(12) . .
N104 Sn1 N103 81.12(12) . .
N101 Sn1 N103 133.29(12) . .
N102 Sn1 Fe1 113.04(9) . .
N104 Sn1 Fe1 113.45(9) . .
N101 Sn1 Fe1 113.92(9) . .
N103 Sn1 Fe1 112.79(9) . .
C201 C201 C210 122.0(3) 4_565 .
C201 C201 C202 107.4(2) 4_565 .
C210 C201 C202 130.4(4) . .
N204 C202 N201 128.2(4) . .
N204 C202 C201 123.2(4) . .
N201 C202 C201 108.3(4) . .
N204 C203 N202 128.3(4) . .
N204 C203 C204 122.4(4) . .
N202 C203 C204 109.2(3) . .
C205 C204 C211 121.1(4) . .
C205 C204 C203 106.6(4) . .
C211 C204 C203 132.2(4) . .
C204 C205 C214 120.8(4) . .
C204 C205 C206 107.2(4) . .
C214 C205 C206 131.9(4) . .
N205 C206 N202 127.8(4) . .
N205 C206 C205 123.9(4) . .
N202 C206 C205 108.3(3) . .
N205 C207 N203 127.9(4) . .
N205 C207 C208 123.7(4) . .
N203 C207 C208 108.3(4) . .
C215 C208 C208 121.4(3) . 4_565
C215 C208 C207 131.3(4) . .
C208 C208 C207 107.3(2) 4_565 .
C210 C209 C209 121.7(3) . 4_565
C210 C209 H209 119.2 . .
C209 C209 H209 119.2 4_565 .
C209 C210 C201 116.3(5) . .
C209 C210 H210 121.9 . .
C201 C210 H210 121.9 . .
C212 C211 C204 117.5(4) . .
C212 C211 H211 121.2 . .
C204 C211 H211 121.2 . .
C211 C212 C213 121.0(4) . .
C211 C212 H212 119.5 . .
C213 C212 H212 119.5 . .
C214 C213 C212 122.1(4) . .
C214 C213 H213 119.0 . .
C212 C213 H213 119.0 . .
C213 C214 C205 117.4(4) . .
C213 C214 H214 121.3 . .
C205 C214 H214 121.3 . .
C208 C215 C216 117.4(4) . .
C208 C215 H215 121.3 . .
C216 C215 H215 121.3 . .
C216 C216 C215 121.2(3) 4_565 .
C216 C216 H216 119.4 4_565 .
C215 C216 H216 119.4 . .
O201 C217 Fe2 178.6(6) . .
O202 C218 Fe2 176.0(6) . .
O203 C219 Fe2 177.7(8) . .
C219 Fe2 C217 94.8(2) . 4_565
C219 Fe2 C217 94.8(2) . .
C217 Fe2 C217 122.3(5) 4_565 .
C219 Fe2 C218 90.7(4) . .
C217 Fe2 C218 118.3(3) 4_565 .
C217 Fe2 C218 118.3(3) . .
C219 Fe2 Sn2 178.2(3) . .
C217 Fe2 Sn2 86.09(18) 4_565 .
C217 Fe2 Sn2 86.09(18) . .
C218 Fe2 Sn2 87.5(2) . .
C202 N201 C202 108.5(5) . 4_565
C202 N201 Sn2 124.5(2) . .
C202 N201 Sn2 124.5(2) 4_565 .
C203 N202 C206 108.7(3) . .
C203 N202 Sn2 125.6(3) . .
C206 N202 Sn2 124.9(3) . .
C207 N203 C207 108.8(5) . 4_565
C207 N203 Sn2 122.5(2) . .
C207 N203 Sn2 122.5(2) 4_565 .
C202 N204 C203 122.6(4) . .
C207 N205 C206 122.6(4) . .
N201 Sn2 N203 132.55(19) . .
N201 Sn2 N202 80.52(10) . .
N203 Sn2 N202 80.45(10) . .
N201 Sn2 N202 80.52(10) . 4_565
N203 Sn2 N202 80.46(10) . 4_565
N202 Sn2 N202 131.48(18) . 4_565
N201 Sn2 Fe2 117.48(14) . .
N203 Sn2 Fe2 109.96(13) . .
N202 Sn2 Fe2 114.20(9) . .
N202 Sn2 Fe2 114.20(9) 4_565 .
N301 C301 C302 112.6(5) . .
N301 C301 H30A 109.1 . .
C302 C301 H30A 109.1 . .
N301 C301 H30B 109.1 . .
C302 C301 H30B 109.1 . .
H30A C301 H30B 107.8 . .
O301 C302 C301 112.0(4) . .
O301 C302 H30C 109.2 . .
C301 C302 H30C 109.2 . .
O301 C302 H30D 109.2 . .
C301 C302 H30D 109.2 . .
H30C C302 H30D 107.9 . .
O301 C303 C304 107.7(5) . .
O301 C303 H30E 110.2 . .
C304 C303 H30E 110.2 . .
O301 C303 H30F 110.2 . .
C304 C303 H30F 110.2 . .
H30E C303 H30F 108.5 . .
O302 C304 C303 108.1(5) . .
O302 C304 H30G 110.1 . .
C303 C304 H30G 110.1 . .
O302 C304 H30H 110.1 . .
C303 C304 H30H 110.1 . .
H30G C304 H30H 108.4 . .
O302 C305 C306 113.8(4) . .
O302 C305 H30I 108.8 . .
C306 C305 H30I 108.8 . .
O302 C305 H30J 108.8 . .
C306 C305 H30J 108.8 . .
H30I C305 H30J 107.7 . .
N302 C306 C305 112.0(5) . .
N302 C306 H30K 109.2 . .
C305 C306 H30K 109.2 . .
N302 C306 H30L 109.2 . .
C305 C306 H30L 109.2 . .
H30K C306 H30L 107.9 . .
N301 C307 C308 112.8(5) . .
N301 C307 H30M 109.0 . .
C308 C307 H30M 109.0 . .
N301 C307 H30N 109.0 . .
C308 C307 H30N 109.0 . .
H30M C307 H30N 107.8 . .
O303 C308 C307 112.1(5) . .
O303 C308 H30O 109.2 . .
C307 C308 H30O 109.2 . .
O303 C308 H30P 109.2 . .
C307 C308 H30P 109.2 . .
H30O C308 H30P 107.9 . .
O303 C309 C310 107.6(4) . .
O303 C309 H30Q 110.2 . .
C310 C309 H30Q 110.2 . .
O303 C309 H30R 110.2 . .
C310 C309 H30R 110.2 . .
H30Q C309 H30R 108.5 . .
O304 C310 C309 106.5(4) . .
O304 C310 H31A 110.4 . .
C309 C310 H31A 110.4 . .
O304 C310 H31B 110.4 . .
C309 C310 H31B 110.4 . .
H31A C310 H31B 108.6 . .
O304 C311 C312 111.7(4) . .
O304 C311 H31C 109.3 . .
C312 C311 H31C 109.3 . .
O304 C311 H31D 109.3 . .
C312 C311 H31D 109.3 . .
H31C C311 H31D 107.9 . .
C311 C312 N302 112.7(4) . .
C311 C312 H31E 109.1 . .
N302 C312 H31E 109.1 . .
C311 C312 H31F 109.1 . .
N302 C312 H31F 109.1 . .
H31E C312 H31F 107.8 . .
N301 C313 C314 112.8(5) . .
N301 C313 H31G 109.0 . .
C314 C313 H31G 109.0 . .
N301 C313 H31H 109.0 . .
C314 C313 H31H 109.0 . .
H31G C313 H31H 107.8 . .
O305 C314 C313 111.9(5) . .
O305 C314 H31I 109.2 . .
C313 C314 H31I 109.2 . .
O305 C314 H31J 109.2 . .
C313 C314 H31J 109.2 . .
H31I C314 H31J 107.9 . .
O305 C315 C316 107.3(4) . .
O305 C315 H31K 110.3 . .
C316 C315 H31K 110.3 . .
O305 C315 H31L 110.3 . .
C316 C315 H31L 110.3 . .
H31K C315 H31L 108.5 . .
O306 C316 C315 108.0(4) . .
O306 C316 H31M 110.1 . .
C315 C316 H31M 110.1 . .
O306 C316 H31N 110.1 . .
C315 C316 H31N 110.1 . .
H31M C316 H31N 108.4 . .
O306 C317 C318 112.7(4) . .
O306 C317 H31O 109.1 . .
C318 C317 H31O 109.1 . .
O306 C317 H31P 109.1 . .
C318 C317 H31P 109.1 . .
H31O C317 H31P 107.8 . .
N302 C318 C317 111.2(4) . .
N302 C318 H31Q 109.4 . .
C317 C318 H31Q 109.4 . .
N302 C318 H31R 109.4 . .
C317 C318 H31R 109.4 . .
H31Q C318 H31R 108.0 . .
C301 N301 C307 112.1(5) . .
C301 N301 C313 110.4(5) . .
C307 N301 C313 110.3(5) . .
C301 N301 Na3 106.1(3) . .
C307 N301 Na3 107.1(3) . .
C313 N301 Na3 110.7(3) . .
C306 N302 C318 111.4(4) . .
C306 N302 C312 111.2(4) . .
C318 N302 C312 111.3(4) . .
C306 N302 Na3 108.2(3) . .
C318 N302 Na3 106.6(3) . .
C312 N302 Na3 107.9(3) . .
O306 Na3 O301 170.23(14) . .
O306 Na3 O302 105.70(14) . .
O301 Na3 O302 67.62(13) . .
O306 Na3 O303 83.04(13) . .
O301 Na3 O303 104.74(13) . .
O302 Na3 O303 167.52(14) . .
O306 Na3 O304 108.82(12) . .
O301 Na3 O304 80.12(12) . .
O302 Na3 O304 103.01(12) . .
O303 Na3 O304 65.27(11) . .
O306 Na3 O305 66.39(12) . .
O301 Na3 O305 104.82(13) . .
O302 Na3 O305 80.91(13) . .
O303 Na3 O305 111.07(13) . .
O304 Na3 O305 174.69(13) . .
O306 Na3 N301 109.06(14) . .
O301 Na3 N301 69.33(13) . .
O302 Na3 N301 115.27(15) . .
O303 Na3 N301 68.71(14) . .
O304 Na3 N301 114.43(14) . .
O305 Na3 N301 66.32(14) . .
O306 Na3 N302 68.06(13) . .
O301 Na3 N302 113.79(13) . .
O302 Na3 N302 67.46(13) . .
O303 Na3 N302 109.03(13) . .
O304 Na3 N302 65.86(11) . .
O305 Na3 N302 113.06(13) . .
N301 Na3 N302 176.73(15) . .
C303 O301 C302 114.4(4) . .
C303 O301 Na3 114.0(3) . .
C302 O301 Na3 113.8(3) . .
C304 O302 C305 115.0(4) . .
C304 O302 Na3 111.5(3) . .
C305 O302 Na3 113.8(3) . .
C309 O303 C308 114.8(4) . .
C309 O303 Na3 112.2(3) . .
C308 O303 Na3 111.5(3) . .
C311 O304 C310 112.5(4) . .
C311 O304 Na3 116.1(3) . .
C310 O304 Na3 114.3(3) . .
C315 O305 C314 113.2(4) . .
C315 O305 Na3 109.9(3) . .
C314 O305 Na3 113.8(3) . .
C317 O306 C316 113.5(4) . .
C317 O306 Na3 113.1(3) . .
C316 O306 Na3 112.7(3) . .
C502 C501 N501 112.7(9) . .
C502 C501 H50A 109.0 . .
N501 C501 H50A 109.1 . .
C502 C501 H50B 109.1 . .
N501 C501 H50B 109.1 . .
H50A C501 H50B 107.8 . .
O501 C502 C501 113.4(9) . .
O501 C502 H50C 108.9 . .
C501 C502 H50C 108.9 . .
O501 C502 H50D 108.9 . .
C501 C502 H50D 108.9 . .
H50C C502 H50D 107.7 . .
C504 C503 O501 105.1(11) . .
C504 C503 H50E 110.7 . .
O501 C503 H50E 110.7 . .
C504 C503 H50F 110.7 . .
O501 C503 H50F 110.7 . .
H50E C503 H50F 108.8 . .
O502 C504 C503 112.8(9) . .
O502 C504 H50G 109.0 . .
C503 C504 H50G 109.0 . .
O502 C504 H50H 109.0 . .
C503 C504 H50H 109.0 . .
H50G C504 H50H 107.8 . .
O502 C505 C506 110.8(9) . .
O502 C505 H50I 109.5 . .
C506 C505 H50I 109.5 . .
O502 C505 H50J 109.5 . .
C506 C505 H50J 109.5 . .
H50I C505 H50J 108.1 . .
N502 C506 C505 113.4(9) . .
N502 C506 H50K 108.9 . .
C505 C506 H50K 108.9 . .
N502 C506 H50L 108.9 . .
C505 C506 H50L 108.9 . .
H50K C506 H50L 107.7 . .
C508 C507 N501 111.7(8) . .
C508 C507 H50M 109.3 . .
N501 C507 H50M 109.3 . .
C508 C507 H50N 109.3 . .
N501 C507 H50N 109.3 . .
H50M C507 H50N 107.9 . .
O503 C508 C507 112.9(8) . .
O503 C508 H50O 109.0 . .
C507 C508 H50O 109.0 . .
O503 C508 H50P 109.0 . .
C507 C508 H50P 109.0 . .
H50O C508 H50P 107.8 . .
O503 C509 C510 107.8(6) . .
O503 C509 Na5 44.9(4) . .
C510 C509 Na5 76.2(4) . .
O503 C509 H50Q 110.1 . .
C510 C509 H50Q 110.1 . .
Na5 C509 H50Q 153.0 . .
O503 C509 H50R 110.1 . .
C510 C509 H50R 110.1 . .
Na5 C509 H50R 92.8 . .
H50Q C509 H50R 108.5 . .
O504 C510 C509 105.3(6) . .
O504 C510 Na5 40.6(3) . .
C509 C510 Na5 75.8(4) . .
O504 C510 H51A 110.7 . .
C509 C510 H51A 110.7 . .
Na5 C510 H51A 148.7 . .
O504 C510 H51B 110.7 . .
C509 C510 H51B 110.7 . .
Na5 C510 H51B 96.3 . .
H51A C510 H51B 108.8 . .
O504 C511 C512 112.1(9) . .
O504 C511 H51C 109.2 . .
C512 C511 H51C 109.2 . .
O504 C511 H51D 109.2 . .
C512 C511 H51D 109.2 . .
H51C C511 H51D 107.9 . .
N502 C512 C511 112.1(7) . .
N502 C512 H51E 109.2 . .
C511 C512 H51E 109.2 . .
N502 C512 H51F 109.2 . .
C511 C512 H51F 109.2 . .
H51E C512 H51F 107.9 . .
N501 C513 C514 112.1(7) . .
N501 C513 H51G 109.2 . .
C514 C513 H51G 109.2 . .
N501 C513 H51H 109.2 . .
C514 C513 H51H 109.2 . .
H51G C513 H51H 107.9 . .
O505 C514 C513 112.7(8) . .
O505 C514 H51I 109.1 . .
C513 C514 H51I 109.1 . .
O505 C514 H51J 109.1 . .
C513 C514 H51J 109.1 . .
H51I C514 H51J 107.8 . .
O505 C515 C516 109.0(8) . .
O505 C515 H51K 109.9 . .
C516 C515 H51K 109.9 . .
O505 C515 H51L 109.9 . .
C516 C515 H51L 109.9 . .
H51K C515 H51L 108.3 . .
O506 C516 C515 108.6(8) . .
O506 C516 H51M 110.0 . .
C515 C516 H51M 110.0 . .
O506 C516 H51N 110.0 . .
C515 C516 H51N 110.0 . .
H51M C516 H51N 108.3 . .
O506 C517 C518 115.1(9) . .
O506 C517 H51O 108.5 . .
C518 C517 H51O 108.5 . .
O506 C517 H51P 108.5 . .
C518 C517 H51P 108.5 . .
H51O C517 H51P 107.5 . .
C517 C518 N502 112.3(9) . .
C517 C518 H51Q 109.2 . .
N502 C518 H51Q 109.2 . .
C517 C518 H51R 109.2 . .
N502 C518 H51R 109.2 . .
H51Q C518 H51R 107.9 . .
C513 N501 C501 111.7(7) . .
C513 N501 C507 113.0(7) . .
C501 N501 C507 113.7(7) . .
C513 N501 Na5 104.6(5) . .
C501 N501 Na5 110.4(5) . .
C507 N501 Na5 102.6(5) . .
C506 N502 C512 115.3(8) . .
C506 N502 C518 113.8(8) . .
C512 N502 C518 109.4(9) . .
C506 N502 Na5 107.3(6) . .
C512 N502 Na5 102.4(5) . .
C518 N502 Na5 107.8(5) . .
O504 Na5 O503 72.8(3) . .
O504 Na5 O505 85.4(3) . .
O503 Na5 O505 112.3(3) . .
O504 Na5 O502 110.0(3) . .
O503 Na5 O502 80.7(3) . .
O505 Na5 O502 162.7(4) . .
O504 Na5 O501 171.6(3) . .
O503 Na5 O501 102.6(3) . .
O505 Na5 O501 102.9(3) . .
O502 Na5 O501 61.9(3) . .
O504 Na5 O506 108.4(3) . .
O503 Na5 O506 177.0(3) . .
O505 Na5 O506 65.3(2) . .
O502 Na5 O506 101.3(3) . .
O501 Na5 O506 76.5(3) . .
O504 Na5 N502 70.3(2) . .
O503 Na5 N502 116.6(3) . .
O505 Na5 N502 113.9(3) . .
O502 Na5 N502 66.6(3) . .
O501 Na5 N502 106.6(3) . .
O506 Na5 N502 66.3(2) . .
O504 Na5 N501 118.5(3) . .
O503 Na5 N501 68.5(2) . .
O505 Na5 N501 68.3(2) . .
O502 Na5 N501 108.6(3) . .
O501 Na5 N501 64.7(2) . .
O506 Na5 N501 108.6(2) . .
N502 Na5 N501 171.2(3) . .
O504 Na5 C509 48.8(3) . .
O503 Na5 C509 25.5(2) . .
O505 Na5 C509 98.1(3) . .
O502 Na5 C509 98.1(3) . .
O501 Na5 C509 127.6(3) . .
O506 Na5 C509 154.7(3) . .
N502 Na5 C509 107.6(3) . .
N501 Na5 C509 80.1(3) . .
O504 Na5 C510 25.1(2) . .
O503 Na5 C510 48.9(3) . .
O505 Na5 C510 101.8(3) . .
O502 Na5 C510 95.4(3) . .
O501 Na5 C510 148.2(3) . .
O506 Na5 C510 132.7(3) . .
N502 Na5 C510 80.9(2) . .
N501 Na5 C510 107.2(3) . .
C509 Na5 C510 28.0(2) . .
C502 O501 C503 113.6(9) . .
C502 O501 Na5 112.8(5) . .
C503 O501 Na5 113.1(6) . .
C504 O502 C505 118.4(8) . .
C504 O502 Na5 120.2(7) . .
C505 O502 Na5 111.0(6) . .
C509 O503 C508 114.0(8) . .
C509 O503 Na5 109.6(5) . .
C508 O503 Na5 118.0(6) . .
C510 O504 C511 112.8(6) . .
C510 O504 Na5 114.4(5) . .
C511 O504 Na5 117.2(5) . .
C515 O505 C514 116.0(7) . .
C515 O505 Na5 119.2(6) . .
C514 O505 Na5 112.0(5) . .
C517 O506 C516 115.5(9) . .
C517 O506 Na5 112.6(6) . .
C516 O506 Na5 109.7(6) . .
C602 C601 N601 112.7(9) . .
C602 C601 H60A 109.0 . .
N601 C601 H60A 109.1 . .
C602 C601 H60B 109.1 . .
N601 C601 H60B 109.1 . .
H60A C601 H60B 107.8 . .
O601 C602 C601 113.4(9) . .
O601 C602 H60C 108.9 . .
C601 C602 H60C 108.9 . .
O601 C602 H60D 108.9 . .
C601 C602 H60D 108.9 . .
H60C C602 H60D 107.7 . .
C604 C603 O601 105.1(11) . .
C604 C603 H60E 110.7 . .
O601 C603 H60E 110.7 . .
C604 C603 H60F 110.7 . .
O601 C603 H60F 110.7 . .
H60E C603 H60F 108.8 . .
O602 C604 C603 112.8(9) . .
O602 C604 H60G 109.0 . .
C603 C604 H60G 109.0 . .
O602 C604 H60H 109.0 . .
C603 C604 H60H 109.0 . .
H60G C604 H60H 107.8 . .
O602 C605 C606 110.8(9) . .
O602 C605 H60I 109.5 . .
C606 C605 H60I 109.5 . .
O602 C605 H60J 109.5 . .
C606 C605 H60J 109.5 . .
H60I C605 H60J 108.1 . .
N602 C606 C605 113.4(9) . .
N602 C606 H60K 108.9 . .
C605 C606 H60K 108.9 . .
N602 C606 H60L 108.9 . .
C605 C606 H60L 108.9 . .
H60K C606 H60L 107.7 . .
C608 C607 N601 111.7(8) . .
C608 C607 H60M 109.3 . .
N601 C607 H60M 109.3 . .
C608 C607 H60N 109.3 . .
N601 C607 H60N 109.3 . .
H60M C607 H60N 107.9 . .
O603 C608 C607 112.9(8) . .
O603 C608 H60O 109.0 . .
C607 C608 H60O 109.0 . .
O603 C608 H60P 109.0 . .
C607 C608 H60P 109.0 . .
H60O C608 H60P 107.8 . .
O603 C609 C610 107.8(6) . .
O603 C609 Na6 44.9(4) . .
C610 C609 Na6 76.2(4) . .
O603 C609 H60Q 110.1 . .
C610 C609 H60Q 110.1 . .
Na6 C609 H60Q 153.0 . .
O603 C609 H60R 110.1 . .
C610 C609 H60R 110.1 . .
Na6 C609 H60R 92.8 . .
H60Q C609 H60R 108.5 . .
O604 C610 C609 105.3(6) . .
O604 C610 Na6 40.6(3) . .
C609 C610 Na6 75.8(4) . .
O604 C610 H61A 110.7 . .
C609 C610 H61A 110.7 . .
Na6 C610 H61A 148.7 . .
O604 C610 H61B 110.7 . .
C609 C610 H61B 110.7 . .
Na6 C610 H61B 96.3 . .
H61A C610 H61B 108.8 . .
O604 C611 C612 112.1(9) . .
O604 C611 H61C 109.2 . .
C612 C611 H61C 109.2 . .
O604 C611 H61D 109.2 . .
C612 C611 H61D 109.2 . .
H61C C611 H61D 107.9 . .
N602 C612 C611 112.1(7) . .
N602 C612 H61E 109.2 . .
C611 C612 H61E 109.2 . .
N602 C612 H61F 109.2 . .
C611 C612 H61F 109.2 . .
H61E C612 H61F 107.9 . .
N601 C613 C614 112.1(7) . .
N601 C613 H61G 109.2 . .
C614 C613 H61G 109.2 . .
N601 C613 H61H 109.2 . .
C614 C613 H61H 109.2 . .
H61G C613 H61H 107.9 . .
O605 C614 C613 112.7(8) . .
O605 C614 H61I 109.1 . .
C613 C614 H61I 109.1 . .
O605 C614 H61J 109.1 . .
C613 C614 H61J 109.1 . .
H61I C614 H61J 107.8 . .
O605 C615 C616 109.0(8) . .
O605 C615 H61K 109.9 . .
C616 C615 H61K 109.9 . .
O605 C615 H61L 109.9 . .
C616 C615 H61L 109.9 . .
H61K C615 H61L 108.3 . .
O606 C616 C615 108.6(8) . .
O606 C616 H61M 110.0 . .
C615 C616 H61M 110.0 . .
O606 C616 H61N 110.0 . .
C615 C616 H61N 110.0 . .
H61M C616 H61N 108.3 . .
O606 C617 C618 115.1(9) . .
O606 C617 H61O 108.5 . .
C618 C617 H61O 108.5 . .
O606 C617 H61P 108.5 . .
C618 C617 H61P 108.5 . .
H61O C617 H61P 107.5 . .
C617 C618 N602 112.3(9) . .
C617 C618 H61Q 109.2 . .
N602 C618 H61Q 109.2 . .
C617 C618 H61R 109.1 . .
N602 C618 H61R 109.2 . .
H61Q C618 H61R 107.9 . .
C613 N601 C601 111.7(7) . .
C613 N601 C607 113.0(7) . .
C601 N601 C607 113.7(7) . .
C613 N601 Na6 104.6(5) . .
C601 N601 Na6 110.4(5) . .
C607 N601 Na6 102.6(5) . .
C606 N602 C612 115.3(8) . .
C606 N602 C618 113.8(8) . .
C612 N602 C618 109.4(9) . .
C606 N602 Na6 107.3(6) . .
C612 N602 Na6 102.4(5) . .
C618 N602 Na6 107.8(5) . .
O604 Na6 O603 72.8(3) . .
O604 Na6 O605 85.4(3) . .
O603 Na6 O605 112.3(3) . .
O604 Na6 O602 110.0(3) . .
O603 Na6 O602 80.7(3) . .
O605 Na6 O602 162.7(4) . .
O604 Na6 O601 171.6(3) . .
O603 Na6 O601 102.6(3) . .
O605 Na6 O601 102.9(3) . .
O602 Na6 O601 61.9(3) . .
O604 Na6 O606 108.4(3) . .
O603 Na6 O606 177.0(3) . .
O605 Na6 O606 65.3(2) . .
O602 Na6 O606 101.3(3) . .
O601 Na6 O606 76.5(3) . .
O604 Na6 N602 70.3(2) . .
O603 Na6 N602 116.6(3) . .
O605 Na6 N602 113.9(3) . .
O602 Na6 N602 66.6(3) . .
O601 Na6 N602 106.6(3) . .
O606 Na6 N602 66.3(2) . .
O604 Na6 N601 118.5(3) . .
O603 Na6 N601 68.5(2) . .
O605 Na6 N601 68.3(2) . .
O602 Na6 N601 108.6(3) . .
O601 Na6 N601 64.7(2) . .
O606 Na6 N601 108.6(2) . .
N602 Na6 N601 171.2(3) . .
O604 Na6 C609 48.8(3) . .
O603 Na6 C609 25.5(2) . .
O605 Na6 C609 98.1(3) . .
O602 Na6 C609 98.1(3) . .
O601 Na6 C609 127.6(3) . .
O606 Na6 C609 154.7(3) . .
N602 Na6 C609 107.6(3) . .
N601 Na6 C609 80.1(3) . .
O604 Na6 C610 25.1(2) . .
O603 Na6 C610 48.9(3) . .
O605 Na6 C610 101.8(3) . .
O602 Na6 C610 95.4(3) . .
O601 Na6 C610 148.2(3) . .
O606 Na6 C610 132.7(3) . .
N602 Na6 C610 80.9(2) . .
N601 Na6 C610 107.2(3) . .
C609 Na6 C610 28.0(2) . .
C602 O601 C603 113.6(9) . .
C602 O601 Na6 112.8(5) . .
C603 O601 Na6 113.1(6) . .
C604 O602 C605 118.4(8) . .
C604 O602 Na6 120.2(7) . .
C605 O602 Na6 111.0(6) . .
C609 O603 C608 114.0(8) . .
C609 O603 Na6 109.6(5) . .
C608 O603 Na6 118.0(6) . .
C610 O604 C611 112.8(6) . .
C610 O604 Na6 114.4(5) . .
C611 O604 Na6 117.2(5) . .
C615 O605 C614 116.0(7) . .
C615 O605 Na6 119.2(6) . .
C614 O605 Na6 112.0(5) . .
C617 O606 C616 115.5(9) . .
C617 O606 Na6 112.6(6) . .
C616 O606 Na6 109.7(6) . .
C702 C701 N701 112.7(9) . .
C702 C701 H70A 109.0 . .
N701 C701 H70A 109.1 . .
C702 C701 H70B 109.1 . .
N701 C701 H70B 109.1 . .
H70A C701 H70B 107.8 . .
O701 C702 C701 113.4(9) . .
O701 C702 H70C 108.9 . .
C701 C702 H70C 108.9 . .
O701 C702 H70D 108.9 . .
C701 C702 H70D 108.9 . .
H70C C702 H70D 107.7 . .
C704 C703 O701 105.1(11) . .
C704 C703 H70E 110.7 . .
O701 C703 H70E 110.7 . .
C704 C703 H70F 110.7 . .
O701 C703 H70F 110.7 . .
H70E C703 H70F 108.8 . .
O702 C704 C703 112.8(9) . .
O702 C704 H70G 109.0 . .
C703 C704 H70G 109.0 . .
O702 C704 H70H 109.0 . .
C703 C704 H70H 109.0 . .
H70G C704 H70H 107.8 . .
O702 C705 C706 110.8(9) . .
O702 C705 H70I 109.5 . .
C706 C705 H70I 109.5 . .
O702 C705 H70J 109.5 . .
C706 C705 H70J 109.5 . .
H70I C705 H70J 108.1 . .
N702 C706 C705 113.4(9) . .
N702 C706 H70K 108.9 . .
C705 C706 H70K 108.9 . .
N702 C706 H70L 108.9 . .
C705 C706 H70L 108.9 . .
H70K C706 H70L 107.7 . .
C708 C707 N701 111.7(8) . .
C708 C707 H70M 109.3 . .
N701 C707 H70M 109.3 . .
C708 C707 H70N 109.3 . .
N701 C707 H70N 109.3 . .
H70M C707 H70N 107.9 . .
O703 C708 C707 112.9(8) . .
O703 C708 H70O 109.0 . .
C707 C708 H70O 109.0 . .
O703 C708 H70P 109.0 . .
C707 C708 H70P 109.0 . .
H70O C708 H70P 107.8 . .
O703 C709 C710 107.8(6) . .
O703 C709 Na7 44.9(4) . .
C710 C709 Na7 76.2(4) . .
O703 C709 H70Q 110.1 . .
C710 C709 H70Q 110.1 . .
Na7 C709 H70Q 153.0 . .
O703 C709 H70R 110.1 . .
C710 C709 H70R 110.1 . .
Na7 C709 H70R 92.8 . .
H70Q C709 H70R 108.5 . .
O704 C710 C709 105.3(6) . .
O704 C710 Na7 40.6(3) . .
C709 C710 Na7 75.8(4) . .
O704 C710 H71A 110.7 . .
C709 C710 H71A 110.7 . .
Na7 C710 H71A 148.7 . .
O704 C710 H71B 110.7 . .
C709 C710 H71B 110.7 . .
Na7 C710 H71B 96.3 . .
H71A C710 H71B 108.8 . .
O704 C711 C712 112.1(9) . .
O704 C711 H71C 109.2 . .
C712 C711 H71C 109.2 . .
O704 C711 H71D 109.2 . .
C712 C711 H71D 109.2 . .
H71C C711 H71D 107.9 . .
N702 C712 C711 112.1(7) . .
N702 C712 H71E 109.2 . .
C711 C712 H71E 109.2 . .
N702 C712 H71F 109.2 . .
C711 C712 H71F 109.2 . .
H71E C712 H71F 107.9 . .
N701 C713 C714 112.1(7) . .
N701 C713 H71G 109.2 . .
C714 C713 H71G 109.2 . .
N701 C713 H71H 109.2 . .
C714 C713 H71H 109.2 . .
H71G C713 H71H 107.9 . .
O705 C714 C713 112.7(8) . .
O705 C714 H71I 109.1 . .
C713 C714 H71I 109.1 . .
O705 C714 H71J 109.1 . .
C713 C714 H71J 109.1 . .
H71I C714 H71J 107.8 . .
O705 C715 C716 109.0(8) . .
O705 C715 H71K 109.9 . .
C716 C715 H71K 109.9 . .
O705 C715 H71L 109.9 . .
C716 C715 H71L 109.9 . .
H71K C715 H71L 108.3 . .
O706 C716 C715 108.6(8) . .
O706 C716 H71M 110.0 . .
C715 C716 H71M 110.0 . .
O706 C716 H71N 110.0 . .
C715 C716 H71N 110.0 . .
H71M C716 H71N 108.3 . .
O706 C717 C718 115.1(9) . .
O706 C717 H71O 108.5 . .
C718 C717 H71O 108.5 . .
O706 C717 H71P 108.5 . .
C718 C717 H71P 108.5 . .
H71O C717 H71P 107.5 . .
C717 C718 N702 112.3(9) . .
C717 C718 H71Q 109.2 . .
N702 C718 H71Q 109.2 . .
C717 C718 H71R 109.1 . .
N702 C718 H71R 109.2 . .
H71Q C718 H71R 107.9 . .
C713 N701 C701 111.7(7) . .
C713 N701 C707 113.0(7) . .
C701 N701 C707 113.7(7) . .
C713 N701 Na7 104.6(5) . .
C701 N701 Na7 110.4(5) . .
C707 N701 Na7 102.6(5) . .
C706 N702 C712 115.3(8) . .
C706 N702 C718 113.8(8) . .
C712 N702 C718 109.4(9) . .
C706 N702 Na7 107.3(6) . .
C712 N702 Na7 102.4(5) . .
C718 N702 Na7 107.8(5) . .
O704 Na7 O703 72.8(3) . .
O704 Na7 O705 85.5(3) . .
O703 Na7 O705 112.3(3) . .
O704 Na7 O702 110.0(3) . .
O703 Na7 O702 80.7(3) . .
O705 Na7 O702 162.7(4) . .
O704 Na7 O701 171.6(3) . .
O703 Na7 O701 102.6(3) . .
O705 Na7 O701 102.9(3) . .
O702 Na7 O701 61.9(3) . .
O704 Na7 O706 108.4(3) . .
O703 Na7 O706 177.0(3) . .
O705 Na7 O706 65.3(2) . .
O702 Na7 O706 101.3(3) . .
O701 Na7 O706 76.5(3) . .
O704 Na7 N702 70.3(2) . .
O703 Na7 N702 116.6(3) . .
O705 Na7 N702 113.9(3) . .
O702 Na7 N702 66.6(3) . .
O701 Na7 N702 106.6(3) . .
O706 Na7 N702 66.3(2) . .
O704 Na7 N701 118.5(3) . .
O703 Na7 N701 68.5(2) . .
O705 Na7 N701 68.3(2) . .
O702 Na7 N701 108.6(3) . .
O701 Na7 N701 64.7(2) . .
O706 Na7 N701 108.6(2) . .
N702 Na7 N701 171.2(3) . .
O704 Na7 C709 48.8(3) . .
O703 Na7 C709 25.5(2) . .
O705 Na7 C709 98.1(3) . .
O702 Na7 C709 98.1(3) . .
O701 Na7 C709 127.6(3) . .
O706 Na7 C709 154.7(3) . .
N702 Na7 C709 107.6(3) . .
N701 Na7 C709 80.1(3) . .
O704 Na7 C710 25.1(2) . .
O703 Na7 C710 48.9(3) . .
O705 Na7 C710 101.8(3) . .
O702 Na7 C710 95.4(3) . .
O701 Na7 C710 148.2(3) . .
O706 Na7 C710 132.7(3) . .
N702 Na7 C710 80.9(2) . .
N701 Na7 C710 107.2(3) . .
C709 Na7 C710 28.0(2) . .
C702 O701 C703 113.6(9) . .
C702 O701 Na7 112.8(5) . .
C703 O701 Na7 113.1(6) . .
C704 O702 C705 118.4(8) . .
C704 O702 Na7 120.2(7) . .
C705 O702 Na7 111.0(6) . .
C709 O703 C708 114.0(8) . .
C709 O703 Na7 109.6(5) . .
C708 O703 Na7 118.0(6) . .
C710 O704 C711 112.8(6) . .
C710 O704 Na7 114.4(5) . .
C711 O704 Na7 117.2(5) . .
C715 O705 C714 116.0(7) . .
C715 O705 Na7 119.2(6) . .
C714 O705 Na7 112.0(5) . .
C717 O706 C716 115.5(9) . .
C717 O706 Na7 112.6(6) . .
C716 O706 Na7 109.7(6) . .
C2D C1D C6D 120.0 . .
C2D C1D Cl1D 116.3(3) . .
C6D C1D Cl1D 123.7(3) . .
C3D C2D C1D 120.0 . .
C3D C2D Cl2D 119.1(3) . .
C1D C2D Cl2D 120.9(3) . .
C4D C3D C2D 120.0 . .
C4D C3D H3D 120.0 . .
C2D C3D H3D 120.0 . .
C3D C4D C5D 120.0 . .
C3D C4D H4D 120.0 . .
C5D C4D H4D 120.0 . .
C6D C5D C4D 120.0 . .
C6D C5D H5D 120.0 . .
C4D C5D H5D 120.0 . .
C5D C6D C1D 120.0 . .
C5D C6D H6D 120.0 . .
C1D C6D H6D 120.0 . .
C6A C1A C2A 120.0(2) . .
C6A C1A Cl1A 122.6(2) . .
C2A C1A Cl1A 117.1 . .
C3A C2A C1A 120.0 . .
C3A C2A Cl2A 120.1 . .
C1A C2A Cl2A 119.8 . .
C2A C3A C4A 119.9(2) . .
C2A C3A H3A 120.0 . .
C4A C3A H3A 120.0 . .
C5A C4A C3A 119.63(19) . .
C5A C4A H4A 120.2 . .
C3A C4A H4A 120.2 . .
C4A C5A C6A 119.9 . .
C4A C5A H5A 120.0 . .
C6A C5A H5A 120.0 . .
C1A C6A C5A 120.27(19) . .
C1A C6A H6A 119.9 . .
C5A C6A H6A 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C101 N108 1.339(3) .
C101 N101 1.384(3) .
C101 C102 1.4381 .
C102 C117 1.3985 .
C102 C103 1.4125 .
C103 C120 1.402(4) .
C103 C104 1.4272 .
C104 N105 1.337(3) .
C104 N101 1.390(3) .
C105 N105 1.332(3) .
C105 N102 1.385(3) .
C105 C106 1.4544 .
C106 C121 1.380(4) .
C106 C107 1.4018 .
C107 C124 1.395(4) .
C107 C108 1.4682 .
C108 N106 1.323(3) .
C108 N102 1.378(3) .
C109 N106 1.333(3) .
C109 N103 1.384(3) .
C109 C110 1.4538 .
C110 C125 1.399(4) .
C110 C111 1.4012 .
C111 C128 1.401(4) .
C111 C112 1.4458 .
C112 N107 1.336(3) .
C112 N103 1.379(3) .
C113 N107 1.319(3) .
C113 N104 1.392(3) .
C113 C114 1.4403 .
C114 C129 1.391(4) .
C114 C115 1.4076 .
C115 C132 1.398(4) .
C115 C116 1.4583 .
C116 N108 1.329(3) .
C116 N104 1.395(3) .
C117 C118 1.382(5) .
C117 H117 0.9500 .
C118 C119 1.405(6) .
C118 H118 0.9500 .
C119 C120 1.375(6) .
C119 H119 0.9500 .
C120 H120 0.9500 .
C121 C122 1.377(6) .
C121 H121 0.9500 .
C122 C123 1.405(6) .
C122 H122 0.9500 .
C123 C124 1.382(6) .
C123 H123 0.9500 .
C124 H124 0.9500 .
C125 C126 1.389(6) .
C125 H125 0.9500 .
C126 C127 1.407(6) .
C126 H126 0.9500 .
C127 C128 1.375(6) .
C127 H127 0.9500 .
C128 H128 0.9500 .
C129 C130 1.382(6) .
C129 H129 0.9500 .
C130 C131 1.400(6) .
C130 H130 0.9500 .
C131 C132 1.384(6) .
C131 H131 0.9500 .
C132 H132 0.9500 .
C133 O101 1.159(6) .
C133 Fe1 1.783(5) .
C134 O102 1.144(5) .
C134 Fe1 1.783(5) .
C135 O103 1.157(6) .
C135 Fe1 1.786(5) .
C136 O104 1.144(6) .
C136 Fe1 1.774(5) .
Fe1 Sn1 2.4965(6) .
N101 Sn1 2.155(3) .
N102 Sn1 2.148(3) .
N103 Sn1 2.162(3) .
N104 Sn1 2.151(3) .
C201 C201 1.382(9) 4_565
C201 C210 1.398(6) .
C201 C202 1.466(6) .
C202 N204 1.305(5) .
C202 N201 1.393(5) .
C203 N204 1.350(5) .
C203 N202 1.375(5) .
C203 C204 1.432(6) .
C204 C205 1.406(6) .
C204 C211 1.407(6) .
C205 C214 1.408(6) .
C205 C206 1.438(6) .
C206 N205 1.346(5) .
C206 N202 1.383(5) .
C207 N205 1.312(5) .
C207 N203 1.393(5) .
C207 C208 1.460(6) .
C208 C215 1.388(6) .
C208 C208 1.397(9) 4_565
C209 C210 1.390(7) .
C209 C209 1.404(10) 4_565
C209 H209 0.9500 .
C210 H210 0.9500 .
C211 C212 1.380(6) .
C211 H211 0.9500 .
C212 C213 1.416(6) .
C212 H212 0.9500 .
C213 C214 1.370(6) .
C213 H213 0.9500 .
C214 H214 0.9500 .
C215 C216 1.401(7) .
C215 H215 0.9500 .
C216 C216 1.388(10) 4_565
C216 H216 0.9500 .
C217 O201 1.142(8) .
C217 Fe2 1.776(7) .
C218 O202 1.135(8) .
C218 Fe2 1.790(8) .
C219 O203 1.149(9) .
C219 Fe2 1.770(8) .
Fe2 C217 1.776(7) 4_565
Fe2 Sn2 2.4964(10) .
N201 C202 1.393(5) 4_565
N201 Sn2 2.159(5) .
N202 Sn2 2.172(3) .
N203 C207 1.393(5) 4_565
N203 Sn2 2.159(5) .
Sn2 N202 2.172(3) 4_565
C301 N301 1.463(7) .
C301 C302 1.520(7) .
C301 H30A 0.9900 .
C301 H30B 0.9900 .
C302 O301 1.426(6) .
C302 H30C 0.9900 .
C302 H30D 0.9900 .
C303 O301 1.424(6) .
C303 C304 1.491(8) .
C303 H30E 0.9900 .
C303 H30F 0.9900 .
C304 O302 1.426(7) .
C304 H30G 0.9900 .
C304 H30H 0.9900 .
C305 O302 1.438(6) .
C305 C306 1.508(8) .
C305 H30I 0.9900 .
C305 H30J 0.9900 .
C306 N302 1.453(7) .
C306 H30K 0.9900 .
C306 H30L 0.9900 .
C307 N301 1.465(8) .
C307 C308 1.499(9) .
C307 H30M 0.9900 .
C307 H30N 0.9900 .
C308 O303 1.430(6) .
C308 H30O 0.9900 .
C308 H30P 0.9900 .
C309 O303 1.414(6) .
C309 C310 1.482(7) .
C309 H30Q 0.9900 .
C309 H30R 0.9900 .
C310 O304 1.422(5) .
C310 H31A 0.9900 .
C310 H31B 0.9900 .
C311 O304 1.421(6) .
C311 C312 1.481(7) .
C311 H31C 0.9900 .
C311 H31D 0.9900 .
C312 N302 1.482(6) .
C312 H31E 0.9900 .
C312 H31F 0.9900 .
C313 N301 1.468(7) .
C313 C314 1.505(9) .
C313 H31G 0.9900 .
C313 H31H 0.9900 .
C314 O305 1.447(7) .
C314 H31I 0.9900 .
C314 H31J 0.9900 .
C315 O305 1.424(6) .
C315 C316 1.489(8) .
C315 H31K 0.9900 .
C315 H31L 0.9900 .
C316 O306 1.423(6) .
C316 H31M 0.9900 .
C316 H31N 0.9900 .
C317 O306 1.421(6) .
C317 C318 1.521(8) .
C317 H31O 0.9900 .
C317 H31P 0.9900 .
C318 N302 1.466(6) .
C318 H31Q 0.9900 .
C318 H31R 0.9900 .
N301 Na3 2.708(5) .
N302 Na3 2.777(4) .
Na3 O306 2.457(4) .
Na3 O301 2.457(4) .
Na3 O302 2.494(4) .
Na3 O303 2.504(4) .
Na3 O304 2.557(3) .
Na3 O305 2.638(4) .
C501 C502 1.461(15) .
C501 N501 1.485(11) .
C501 H50A 0.9900 .
C501 H50B 0.9900 .
C502 O501 1.450(11) .
C502 H50C 0.9900 .
C502 H50D 0.9900 .
C503 C504 1.447(15) .
C503 O501 1.471(14) .
C503 H50E 0.9900 .
C503 H50F 0.9900 .
C504 O502 1.336(13) .
C504 H50G 0.9900 .
C504 H50H 0.9900 .
C505 O502 1.420(11) .
C505 C506 1.504(15) .
C505 H50I 0.9900 .
C505 H50J 0.9900 .
C506 N502 1.444(12) .
C506 H50K 0.9900 .
C506 H50L 0.9900 .
C507 C508 1.488(12) .
C507 N501 1.488(12) .
C507 H50M 0.9900 .
C507 H50N 0.9900 .
C508 O503 1.424(11) .
C508 H50O 0.9900 .
C508 H50P 0.9900 .
C509 O503 1.415(9) .
C509 C510 1.498(12) .
C509 Na5 3.096(10) .
C509 H50Q 0.9900 .
C509 H50R 0.9900 .
C510 O504 1.443(10) .
C510 Na5 3.102(10) .
C510 H51A 0.9900 .
C510 H51B 0.9900 .
C511 O504 1.451(12) .
C511 C512 1.501(14) .
C511 H51C 0.9900 .
C511 H51D 0.9900 .
C512 N502 1.477(11) .
C512 H51E 0.9900 .
C512 H51F 0.9900 .
C513 N501 1.474(10) .
C513 C514 1.503(12) .
C513 H51G 0.9900 .
C513 H51H 0.9900 .
C514 O505 1.434(11) .
C514 H51I 0.9900 .
C514 H51J 0.9900 .
C515 O505 1.429(11) .
C515 C516 1.477(13) .
C515 H51K 0.9900 .
C515 H51L 0.9900 .
C516 O506 1.398(13) .
C516 H51M 0.9900 .
C516 H51N 0.9900 .
C517 O506 1.390(11) .
C517 C518 1.489(14) .
C517 H51O 0.9900 .
C517 H51P 0.9900 .
C518 N502 1.500(12) .
C518 H51Q 0.9900 .
C518 H51R 0.9900 .
N501 Na5 2.824(7) .
N502 Na5 2.785(7) .
Na5 O504 2.214(9) .
Na5 O503 2.320(9) .
Na5 O505 2.405(7) .
Na5 O502 2.553(8) .
Na5 O501 2.645(9) .
Na5 O506 2.651(9) .
C601 C602 1.461(15) .
C601 N601 1.485(11) .
C601 H60A 0.9900 .
C601 H60B 0.9900 .
C602 O601 1.450(11) .
C602 H60C 0.9900 .
C602 H60D 0.9900 .
C603 C604 1.447(15) .
C603 O601 1.471(14) .
C603 H60E 0.9900 .
C603 H60F 0.9900 .
C604 O602 1.336(13) .
C604 H60G 0.9900 .
C604 H60H 0.9900 .
C605 O602 1.420(11) .
C605 C606 1.504(15) .
C605 H60I 0.9900 .
C605 H60J 0.9900 .
C606 N602 1.444(12) .
C606 H60K 0.9900 .
C606 H60L 0.9900 .
C607 C608 1.488(12) .
C607 N601 1.488(12) .
C607 H60M 0.9900 .
C607 H60N 0.9900 .
C608 O603 1.424(11) .
C608 H60O 0.9900 .
C608 H60P 0.9900 .
C609 O603 1.415(9) .
C609 C610 1.498(12) .
C609 Na6 3.097(10) .
C609 H60Q 0.9900 .
C609 H60R 0.9900 .
C610 O604 1.443(10) .
C610 Na6 3.102(10) .
C610 H61A 0.9900 .
C610 H61B 0.9900 .
C611 O604 1.451(12) .
C611 C612 1.501(14) .
C611 H61C 0.9900 .
C611 H61D 0.9900 .
C612 N602 1.477(11) .
C612 H61E 0.9900 .
C612 H61F 0.9900 .
C613 N601 1.474(10) .
C613 C614 1.503(12) .
C613 H61G 0.9900 .
C613 H61H 0.9900 .
C614 O605 1.434(11) .
C614 H61I 0.9900 .
C614 H61J 0.9900 .
C615 O605 1.429(11) .
C615 C616 1.477(13) .
C615 H61K 0.9900 .
C615 H61L 0.9900 .
C616 O606 1.398(13) .
C616 H61M 0.9900 .
C616 H61N 0.9900 .
C617 O606 1.390(11) .
C617 C618 1.489(14) .
C617 H61O 0.9900 .
C617 H61P 0.9900 .
C618 N602 1.500(12) .
C618 H61Q 0.9900 .
C618 H61R 0.9900 .
N601 Na6 2.824(7) .
N602 Na6 2.785(7) .
Na6 O604 2.214(9) .
Na6 O603 2.320(9) .
Na6 O605 2.405(7) .
Na6 O602 2.553(8) .
Na6 O601 2.645(9) .
Na6 O606 2.651(9) .
C701 C702 1.461(15) .
C701 N701 1.485(11) .
C701 H70A 0.9900 .
C701 H70B 0.9900 .
C702 O701 1.450(11) .
C702 H70C 0.9900 .
C702 H70D 0.9900 .
C703 C704 1.446(15) .
C703 O701 1.471(14) .
C703 H70E 0.9900 .
C703 H70F 0.9900 .
C704 O702 1.335(13) .
C704 H70G 0.9900 .
C704 H70H 0.9900 .
C705 O702 1.420(11) .
C705 C706 1.504(15) .
C705 H70I 0.9900 .
C705 H70J 0.9900 .
C706 N702 1.444(12) .
C706 H70K 0.9900 .
C706 H70L 0.9900 .
C707 C708 1.488(12) .
C707 N701 1.488(12) .
C707 H70M 0.9900 .
C707 H70N 0.9900 .
C708 O703 1.424(11) .
C708 H70O 0.9900 .
C708 H70P 0.9900 .
C709 O703 1.415(9) .
C709 C710 1.498(12) .
C709 Na7 3.097(10) .
C709 H70Q 0.9900 .
C709 H70R 0.9900 .
C710 O704 1.443(10) .
C710 Na7 3.102(10) .
C710 H71A 0.9900 .
C710 H71B 0.9900 .
C711 O704 1.451(12) .
C711 C712 1.501(14) .
C711 H71C 0.9900 .
C711 H71D 0.9900 .
C712 N702 1.477(11) .
C712 H71E 0.9900 .
C712 H71F 0.9900 .
C713 N701 1.474(10) .
C713 C714 1.503(12) .
C713 H71G 0.9900 .
C713 H71H 0.9900 .
C714 O705 1.434(11) .
C714 H71I 0.9900 .
C714 H71J 0.9900 .
C715 O705 1.429(11) .
C715 C716 1.477(13) .
C715 H71K 0.9900 .
C715 H71L 0.9900 .
C716 O706 1.398(13) .
C716 H71M 0.9900 .
C716 H71N 0.9900 .
C717 O706 1.390(11) .
C717 C718 1.489(14) .
C717 H71O 0.9900 .
C717 H71P 0.9900 .
C718 N702 1.500(12) .
C718 H71Q 0.9900 .
C718 H71R 0.9900 .
N701 Na7 2.824(7) .
N702 Na7 2.785(8) .
Na7 O704 2.214(9) .
Na7 O703 2.320(9) .
Na7 O705 2.405(7) .
Na7 O702 2.553(8) .
Na7 O701 2.645(9) .
Na7 O706 2.651(9) .
Cl1D C1D 1.817(5) .
Cl2D C2D 1.772(5) .
C1D C2D 1.3900 .
C1D C6D 1.3900 .
C2D C3D 1.3900 .
C3D C4D 1.3900 .
C3D H3D 0.9500 .
C4D C5D 1.3900 .
C4D H4D 0.9500 .
C5D C6D 1.3900 .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
Cl1A C1A 1.8118 .
Cl2A C2A 1.7808 .
C1A C6A 1.383(6) .
C1A C2A 1.3905 .
C2A C3A 1.3896 .
C3A C4A 1.399(5) .
C3A H3A 0.9500 .
C4A C5A 1.3901 .
C4A H4A 0.9500 .
C5A C6A 1.3902 .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
