#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:34:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179902 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/98/7019825.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_7019825
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Zorina, Leokadiya V.'
'Khasanov, Salavat S.'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Formation of μ(2)-hydroxo-bonded (MgPc)(2)OH(-) assemblies and
 (C(60)(-))(2) dimers in ionic fullerene
 {(MgPc)(2)OH(-)}(2)·(C(60)(-))(2)·(cation(+))(4) complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9170
_journal_page_last               9175
_journal_paper_doi               10.1039/c2dt30701d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C120, 2(C64 H33 Mg2 N16 O), 4(C7 H17 N2), 2.5(C6 H4 Cl2), 3(C7 H5 N)'
_chemical_formula_sum            'C312 H159 Cl5 Mg4 N43 O2'
_chemical_formula_weight         4816.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_date
;
'Tue Oct 19 11:01:14 2010'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.219(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.0392(10)
_cell_length_b                   37.2899(15)
_cell_length_c                   20.0992(6)
_cell_measurement_reflns_used    45289
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.3153
_cell_measurement_theta_min      2.8604
_cell_volume                     22514.1(14)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (A. Altomare et al, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            156217
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9924
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.709
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3157
_refine_ls_number_reflns         45942
_refine_ls_number_restraints     660
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1157P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                30834
_reflns_number_total             45942
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt30701d.txt
_cod_data_source_block           C60_MgPc_TMP
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7019825
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.12916(4) 0.64374(3) 0.01101(6) 0.0245(3) Uani 1 1 d . . .
Mg2 Mg 0.13358(4) 0.70765(3) -0.12217(5) 0.0210(3) Uani 1 1 d . . .
O1 O 0.14163(9) 0.68899(7) -0.03307(12) 0.0263(6) Uani 1 1 d D . .
H1 H 0.1651(8) 0.6973(11) -0.020(2) 0.039 Uiso 1 1 d D . .
N101 N 0.08582(11) 0.65368(8) 0.08943(14) 0.0246(7) Uani 1 1 d . . .
N102 N 0.17780(11) 0.63872(8) 0.08410(14) 0.0259(7) Uani 1 1 d . . .
N103 N 0.16649(12) 0.60506(8) -0.03793(15) 0.0275(7) Uani 1 1 d . . .
N104 N 0.07467(11) 0.61973(8) -0.03330(15) 0.0279(7) Uani 1 1 d . . .
N105 N 0.13922(11) 0.66574(8) 0.17788(15) 0.0281(7) Uani 1 1 d . . .
N106 N 0.23673(12) 0.61169(9) 0.01920(16) 0.0334(8) Uani 1 1 d . . .
N107 N 0.11169(13) 0.58361(8) -0.11714(15) 0.0320(8) Uani 1 1 d . . .
N108 N 0.01458(11) 0.64322(8) 0.03571(15) 0.0288(7) Uani 1 1 d . . .
C101 C 0.04022(14) 0.65431(10) 0.08657(18) 0.0268(9) Uani 1 1 d . . .
C102 C 0.02201(14) 0.66514(10) 0.15035(18) 0.0267(8) Uani 1 1 d . . .
C103 C 0.05855(13) 0.67062(9) 0.19259(18) 0.0253(8) Uani 1 1 d . . .
C104 C 0.09798(13) 0.66376(10) 0.15219(17) 0.0251(8) Uani 1 1 d . . .
C105 C 0.17555(13) 0.65416(10) 0.14601(18) 0.0261(8) Uani 1 1 d . . .
C106 C 0.22011(14) 0.65492(11) 0.17548(19) 0.0300(9) Uani 1 1 d . . .
C107 C 0.24827(14) 0.63811(11) 0.13013(18) 0.0321(9) Uani 1 1 d . . .
C108 C 0.22015(14) 0.62848(11) 0.07308(19) 0.0312(9) Uani 1 1 d . . .
C109 C 0.21139(15) 0.60091(10) -0.03154(19) 0.0314(9) Uani 1 1 d . . .
C110 C 0.22874(17) 0.58057(11) -0.0882(2) 0.0393(11) Uani 1 1 d . . .
C111 C 0.19188(17) 0.57161(10) -0.12696(19) 0.0355(10) Uani 1 1 d . . .
C112 C 0.15340(15) 0.58715(10) -0.09398(19) 0.0318(9) Uani 1 1 d . . .
C113 C 0.07592(15) 0.59792(10) -0.08783(18) 0.0300(9) Uani 1 1 d . . .
C114 C 0.03108(15) 0.59146(10) -0.11151(18) 0.0327(10) Uani 1 1 d . . .
C115 C 0.00221(15) 0.61027(10) -0.06958(18) 0.0323(10) Uani 1 1 d . . .
C116 C 0.03098(14) 0.62670(10) -0.01842(18) 0.0287(9) Uani 1 1 d . . .
C117 C -0.02082(14) 0.66778(10) 0.17611(19) 0.0302(9) Uani 1 1 d . . .
H117 H -0.0455 0.6645 0.1488 0.036 Uiso 1 1 calc R . .
C118 C -0.02598(15) 0.67535(11) 0.2430(2) 0.0353(10) Uani 1 1 d . . .
H118 H -0.0545 0.6773 0.2605 0.042 Uiso 1 1 calc R . .
C119 C 0.01074(14) 0.68017(10) 0.28468(19) 0.0293(9) Uani 1 1 d . . .
H119 H 0.0064 0.6849 0.3296 0.035 Uiso 1 1 calc R . .
C120 C 0.05349(14) 0.67804(10) 0.25972(18) 0.0283(9) Uani 1 1 d . . .
H120 H 0.0781 0.6815 0.2872 0.034 Uiso 1 1 calc R . .
C121 C 0.23616(15) 0.66819(11) 0.2361(2) 0.0358(10) Uani 1 1 d . . .
H121 H 0.2175 0.6795 0.2663 0.043 Uiso 1 1 calc R . .
C122 C 0.28094(16) 0.66370(13) 0.2493(2) 0.0434(11) Uani 1 1 d . . .
H122 H 0.2927 0.6725 0.2889 0.052 Uiso 1 1 calc R . .
C123 C 0.30922(16) 0.64626(13) 0.2044(2) 0.0462(12) Uani 1 1 d . . .
H123 H 0.3392 0.6435 0.2150 0.055 Uiso 1 1 calc R . .
C124 C 0.29306(15) 0.63311(12) 0.1444(2) 0.0396(10) Uani 1 1 d . . .
H124 H 0.3117 0.6213 0.1147 0.048 Uiso 1 1 calc R . .
C125 C 0.27119(19) 0.56976(13) -0.1064(2) 0.0506(13) Uani 1 1 d . . .
H125 H 0.2958 0.5754 -0.0804 0.061 Uiso 1 1 calc R . .
C126 C 0.2757(2) 0.55023(14) -0.1646(2) 0.0578(15) Uani 1 1 d . . .
H126 H 0.3039 0.5428 -0.1778 0.069 Uiso 1 1 calc R . .
C127 C 0.2391(2) 0.54149(12) -0.2039(2) 0.0532(14) Uani 1 1 d . . .
H127 H 0.2434 0.5288 -0.2432 0.064 Uiso 1 1 calc R . .
C128 C 0.19671(19) 0.55128(11) -0.1855(2) 0.0443(12) Uani 1 1 d . . .
H128 H 0.1721 0.5447 -0.2109 0.053 Uiso 1 1 calc R . .
C129 C 0.01500(17) 0.57147(11) -0.16487(19) 0.0369(10) Uani 1 1 d . . .
H129 H 0.0342 0.5589 -0.1927 0.044 Uiso 1 1 calc R . .
C130 C -0.03038(18) 0.57095(12) -0.1749(2) 0.0447(12) Uani 1 1 d . . .
H130 H -0.0422 0.5573 -0.2094 0.054 Uiso 1 1 calc R . .
C131 C -0.05927(18) 0.59074(12) -0.1339(2) 0.0464(12) Uani 1 1 d . . .
H131 H -0.0897 0.5906 -0.1429 0.056 Uiso 1 1 calc R . .
C132 C -0.04310(16) 0.61053(12) -0.0800(2) 0.0386(11) Uani 1 1 d . . .
H132 H -0.0621 0.6233 -0.0523 0.046 Uiso 1 1 calc R . .
N109 N 0.13229(11) 0.76344(7) -0.11079(14) 0.0222(6) Uani 1 1 d . . .
N110 N 0.19785(11) 0.71664(7) -0.15816(14) 0.0221(7) Uani 1 1 d . . .
N111 N 0.13229(11) 0.66672(7) -0.19294(14) 0.0235(7) Uani 1 1 d . . .
N112 N 0.06632(10) 0.71345(7) -0.14418(14) 0.0218(7) Uani 1 1 d . . .
N113 N 0.21123(10) 0.77625(8) -0.11330(15) 0.0236(7) Uani 1 1 d . . .
N114 N 0.21129(11) 0.66054(8) -0.21556(16) 0.0275(7) Uani 1 1 d . . .
N115 N 0.05262(11) 0.65968(8) -0.20894(15) 0.0244(7) Uani 1 1 d . . .
N116 N 0.05288(10) 0.77235(8) -0.09631(14) 0.0223(7) Uani 1 1 d . . .
C133 C 0.09549(13) 0.78257(9) -0.09249(17) 0.0215(8) Uani 1 1 d . . .
C134 C 0.10883(13) 0.81819(10) -0.06921(18) 0.0254(8) Uani 1 1 d . . .
C135 C 0.15528(13) 0.81915(10) -0.07547(18) 0.0255(8) Uani 1 1 d . . .
C136 C 0.16928(13) 0.78429(9) -0.10172(17) 0.0238(8) Uani 1 1 d . . .
C137 C 0.22399(12) 0.74472(10) -0.13856(17) 0.0232(8) Uani 1 1 d . . .
C138 C 0.27077(13) 0.73595(10) -0.15214(18) 0.0265(8) Uani 1 1 d . . .
C139 C 0.27090(14) 0.70172(10) -0.18117(19) 0.0296(9) Uani 1 1 d . . .
C140 C 0.22450(13) 0.69073(10) -0.18461(18) 0.0247(8) Uani 1 1 d . . .
C141 C 0.16889(14) 0.65119(9) -0.22226(18) 0.0268(9) Uani 1 1 d . . .
C142 C 0.15422(14) 0.62331(10) -0.26838(17) 0.0270(9) Uani 1 1 d . . .
C143 C 0.10791(14) 0.62282(9) -0.26601(17) 0.0251(8) Uani 1 1 d . . .
C144 C 0.09489(13) 0.65057(9) -0.21867(17) 0.0228(8) Uani 1 1 d . . .
C145 C 0.04022(13) 0.68874(9) -0.17487(17) 0.0223(8) Uani 1 1 d . . .
C146 C -0.00659(13) 0.70036(10) -0.17160(18) 0.0247(8) Uani 1 1 d . . .
C147 C -0.00674(12) 0.73319(9) -0.13763(17) 0.0218(8) Uani 1 1 d . . .
C148 C 0.04002(13) 0.74129(9) -0.12282(17) 0.0212(8) Uani 1 1 d . . .
C149 C 0.08607(14) 0.84740(10) -0.0438(2) 0.0325(9) Uani 1 1 d . . .
H149 H 0.0552 0.8469 -0.0403 0.039 Uiso 1 1 calc R . .
C150 C 0.10987(15) 0.87731(11) -0.0236(2) 0.0396(11) Uani 1 1 d . . .
H150 H 0.0949 0.8968 -0.0054 0.048 Uiso 1 1 calc R . .
C151 C 0.15629(15) 0.87846(11) -0.0305(2) 0.0401(11) Uani 1 1 d . . .
H151 H 0.1717 0.8989 -0.0173 0.048 Uiso 1 1 calc R . .
C152 C 0.17960(15) 0.84967(10) -0.0564(2) 0.0343(10) Uani 1 1 d . . .
H152 H 0.2104 0.8505 -0.0611 0.041 Uiso 1 1 calc R . .
C153 C 0.31021(14) 0.75439(11) -0.1404(2) 0.0318(9) Uani 1 1 d . . .
H153 H 0.3103 0.7771 -0.1214 0.038 Uiso 1 1 calc R . .
C154 C 0.34983(15) 0.73723(13) -0.1585(2) 0.0400(11) Uani 1 1 d . . .
H154 H 0.3769 0.7487 -0.1509 0.048 Uiso 1 1 calc R . .
C155 C 0.34959(16) 0.70337(14) -0.1878(3) 0.0510(13) Uani 1 1 d . . .
H155 H 0.3765 0.6928 -0.1996 0.061 Uiso 1 1 calc R . .
C156 C 0.31029(15) 0.68506(13) -0.1996(2) 0.0425(11) Uani 1 1 d . . .
H156 H 0.3103 0.6625 -0.2191 0.051 Uiso 1 1 calc R . .
C157 C 0.17758(15) 0.60196(10) -0.31341(19) 0.0314(9) Uani 1 1 d . . .
H157 H 0.2085 0.6026 -0.3157 0.038 Uiso 1 1 calc R . .
C158 C 0.15290(16) 0.57980(11) -0.3543(2) 0.0378(10) Uani 1 1 d . . .
H158 H 0.1675 0.5650 -0.3844 0.045 Uiso 1 1 calc R . .
C159 C 0.10690(16) 0.57915(11) -0.3515(2) 0.0375(10) Uani 1 1 d . . .
H159 H 0.0914 0.5640 -0.3800 0.045 Uiso 1 1 calc R . .
C160 C 0.08319(15) 0.60054(10) -0.30744(19) 0.0318(9) Uani 1 1 d . . .
H160 H 0.0523 0.6000 -0.3058 0.038 Uiso 1 1 calc R . .
C161 C -0.04512(14) 0.68578(10) -0.19741(19) 0.0301(9) Uani 1 1 d . . .
H161 H -0.0449 0.6639 -0.2197 0.036 Uiso 1 1 calc R . .
C162 C -0.08433(14) 0.70496(11) -0.1889(2) 0.0358(10) Uani 1 1 d . . .
H162 H -0.1109 0.6958 -0.2058 0.043 Uiso 1 1 calc R . .
C163 C -0.08452(14) 0.73800(11) -0.1551(2) 0.0345(10) Uani 1 1 d . . .
H163 H -0.1112 0.7504 -0.1500 0.041 Uiso 1 1 calc R . .
C164 C -0.04569(13) 0.75242(11) -0.12920(19) 0.0293(9) Uani 1 1 d . . .
H164 H -0.0458 0.7743 -0.1069 0.035 Uiso 1 1 calc R . .
Mg3 Mg 0.37411(4) 0.14688(3) 0.46875(6) 0.0239(3) Uani 1 1 d . . .
Mg4 Mg 0.36779(4) 0.21394(3) 0.34163(6) 0.0221(3) Uani 1 1 d . . .
O2 O 0.36306(10) 0.19437(7) 0.43089(13) 0.0292(6) Uani 1 1 d D . .
H2 H 0.3396(8) 0.2018(12) 0.446(2) 0.044 Uiso 1 1 d D . .
N201 N 0.32422(11) 0.14171(8) 0.54083(14) 0.0244(7) Uani 1 1 d . . .
N202 N 0.41653(11) 0.15143(8) 0.54958(14) 0.0253(7) Uani 1 1 d . . .
N203 N 0.42821(11) 0.12232(8) 0.42312(15) 0.0258(7) Uani 1 1 d . . .
N204 N 0.33624(11) 0.11013(8) 0.41580(15) 0.0256(7) Uani 1 1 d . . .
N205 N 0.36261(11) 0.16409(8) 0.63767(14) 0.0272(7) Uani 1 1 d . . .
N206 N 0.48816(11) 0.14068(9) 0.49635(15) 0.0295(7) Uani 1 1 d . . .
N207 N 0.39074(11) 0.08858(8) 0.33620(15) 0.0272(7) Uani 1 1 d . . .
N208 N 0.26529(11) 0.11645(8) 0.47235(15) 0.0284(7) Uani 1 1 d . . .
C201 C 0.28089(13) 0.13235(10) 0.52743(18) 0.0262(8) Uani 1 1 d . . .
C202 C 0.25353(14) 0.14053(10) 0.58511(18) 0.0291(9) Uani 1 1 d . . .
C203 C 0.28150(13) 0.15563(10) 0.63314(19) 0.0273(8) Uani 1 1 d . . .
C204 C 0.32594(14) 0.15517(10) 0.60349(19) 0.0283(9) Uani 1 1 d . . .
C205 C 0.40371(13) 0.16042(10) 0.61322(18) 0.0253(8) Uani 1 1 d . . .
C206 C 0.44258(14) 0.16448(10) 0.65506(17) 0.0257(8) Uani 1 1 d . . .
C207 C 0.48005(14) 0.15800(10) 0.61362(18) 0.0283(9) Uani 1 1 d . . .
C208 C 0.46214(14) 0.14992(10) 0.54805(18) 0.0273(9) Uani 1 1 d . . .
C209 C 0.47213(14) 0.12742(10) 0.43928(19) 0.0277(9) Uani 1 1 d . . .
C210 C 0.50060(14) 0.11168(10) 0.38774(18) 0.0279(9) Uani 1 1 d . . .
C211 C 0.47176(14) 0.09517(10) 0.34282(18) 0.0296(9) Uani 1 1 d . . .
C212 C 0.42671(14) 0.10196(10) 0.36688(18) 0.0276(9) Uani 1 1 d . . .
C213 C 0.34965(14) 0.09228(10) 0.35904(18) 0.0277(9) Uani 1 1 d . . .
C214 C 0.31126(14) 0.07699(10) 0.32585(18) 0.0286(9) Uani 1 1 d . . .
C215 C 0.27381(14) 0.08611(10) 0.36411(18) 0.0287(9) Uani 1 1 d . . .
C216 C 0.29114(14) 0.10617(10) 0.42172(18) 0.0274(9) Uani 1 1 d . . .
C217 C 0.20862(15) 0.13496(11) 0.5997(2) 0.0365(10) Uani 1 1 d . . .
H217 H 0.1895 0.1248 0.5685 0.044 Uiso 1 1 calc R . .
C218 C 0.19327(16) 0.14512(12) 0.6622(2) 0.0440(11) Uani 1 1 d . . .
H218 H 0.1635 0.1415 0.6727 0.053 Uiso 1 1 calc R . .
C219 C 0.22129(16) 0.16046(12) 0.7093(2) 0.0431(11) Uani 1 1 d . . .
H219 H 0.2101 0.1671 0.7505 0.052 Uiso 1 1 calc R . .
C220 C 0.26592(15) 0.16587(11) 0.6949(2) 0.0360(10) Uani 1 1 d . . .
H220 H 0.2849 0.1762 0.7261 0.043 Uiso 1 1 calc R . .
C221 C 0.44793(15) 0.17188(10) 0.72252(19) 0.0306(9) Uani 1 1 d . . .
H221 H 0.4234 0.1766 0.7493 0.037 Uiso 1 1 calc R . .
C222 C 0.49053(15) 0.17211(11) 0.7489(2) 0.0337(10) Uani 1 1 d . . .
H222 H 0.4949 0.1767 0.7939 0.040 Uiso 1 1 calc R . .
C223 C 0.52735(15) 0.16537(11) 0.7074(2) 0.0364(10) Uani 1 1 d . . .
H223 H 0.5557 0.1657 0.7260 0.044 Uiso 1 1 calc R . .
C224 C 0.52296(15) 0.15830(12) 0.6397(2) 0.0374(10) Uani 1 1 d . . .
H224 H 0.5476 0.1539 0.6131 0.045 Uiso 1 1 calc R . .
C225 C 0.54599(16) 0.11033(12) 0.3788(2) 0.0371(10) Uani 1 1 d . . .
H225 H 0.5653 0.1215 0.4087 0.045 Uiso 1 1 calc R . .
C226 C 0.56209(16) 0.09186(12) 0.3241(2) 0.0391(11) Uani 1 1 d . . .
H226 H 0.5926 0.0913 0.3166 0.047 Uiso 1 1 calc R . .
C227 C 0.53392(15) 0.07419(12) 0.2804(2) 0.0388(11) Uani 1 1 d . . .
H227 H 0.5459 0.0610 0.2455 0.047 Uiso 1 1 calc R . .
C228 C 0.48790(16) 0.07584(11) 0.2880(2) 0.0361(10) Uani 1 1 d . . .
H228 H 0.4687 0.0646 0.2581 0.043 Uiso 1 1 calc R . .
C229 C 0.30747(15) 0.05699(10) 0.26787(19) 0.0313(9) Uani 1 1 d . . .
H229 H 0.3323 0.0501 0.2435 0.038 Uiso 1 1 calc R . .
C230 C 0.26481(16) 0.04779(11) 0.2482(2) 0.0382(11) Uani 1 1 d . . .
H230 H 0.2609 0.0350 0.2089 0.046 Uiso 1 1 calc R . .
C231 C 0.22724(16) 0.05708(12) 0.2856(2) 0.0410(11) Uani 1 1 d . . .
H231 H 0.1991 0.0502 0.2709 0.049 Uiso 1 1 calc R . .
C232 C 0.23144(15) 0.07651(12) 0.3447(2) 0.0374(10) Uani 1 1 d . . .
H232 H 0.2067 0.0827 0.3699 0.045 Uiso 1 1 calc R . .
N209 N 0.36728(10) 0.26965(7) 0.35407(14) 0.0209(6) Uani 1 1 d . . .
N210 N 0.43487(10) 0.22109(8) 0.31804(14) 0.0230(7) Uani 1 1 d . . .
N211 N 0.37021(11) 0.17308(8) 0.27033(14) 0.0245(7) Uani 1 1 d . . .
N212 N 0.30360(10) 0.22196(8) 0.30661(14) 0.0228(7) Uani 1 1 d . . .
N213 N 0.44714(11) 0.28005(8) 0.36586(14) 0.0238(7) Uani 1 1 d . . .
N214 N 0.45015(11) 0.16768(8) 0.25337(15) 0.0245(7) Uani 1 1 d . . .
N215 N 0.29119(11) 0.16583(8) 0.24870(15) 0.0270(7) Uani 1 1 d . . .
N216 N 0.28782(11) 0.28151(8) 0.34944(15) 0.0242(7) Uani 1 1 d . . .
C233 C 0.33042(13) 0.29054(9) 0.36033(17) 0.0228(8) Uani 1 1 d . . .
C234 C 0.34357(12) 0.32683(10) 0.38078(18) 0.0235(8) Uani 1 1 d . . .
C235 C 0.38979(13) 0.32635(10) 0.38542(17) 0.0240(8) Uani 1 1 d . . .
C236 C 0.40403(13) 0.29021(9) 0.36835(17) 0.0229(8) Uani 1 1 d . . .
C237 C 0.46061(12) 0.24868(10) 0.34123(17) 0.0223(8) Uani 1 1 d . . .
C238 C 0.50733(13) 0.24087(10) 0.32800(18) 0.0249(8) Uani 1 1 d . . .
C239 C 0.50834(12) 0.20761(9) 0.29476(18) 0.0239(8) Uani 1 1 d . . .
C240 C 0.46176(13) 0.19645(9) 0.28830(17) 0.0229(8) Uani 1 1 d . . .
C241 C 0.40740(13) 0.15843(9) 0.24247(18) 0.0244(8) Uani 1 1 d . . .
C242 C 0.39540(14) 0.13187(9) 0.19261(19) 0.0264(8) Uani 1 1 d . . .
C243 C 0.34887(13) 0.13180(9) 0.19003(18) 0.0251(8) Uani 1 1 d . . .
C244 C 0.33413(13) 0.15812(10) 0.24036(19) 0.0272(9) Uani 1 1 d . . .
C245 C 0.27766(13) 0.19561(10) 0.27935(18) 0.0277(9) Uani 1 1 d . . .
C246 C 0.23082(13) 0.20572(10) 0.28445(19) 0.0284(9) Uani 1 1 d . . .
C247 C 0.22950(13) 0.24018(10) 0.31283(18) 0.0265(8) Uani 1 1 d . . .
C248 C 0.27598(13) 0.24988(10) 0.32497(17) 0.0235(8) Uani 1 1 d . . .
C249 C 0.31952(14) 0.35821(10) 0.3955(2) 0.0306(9) Uani 1 1 d . . .
H249 H 0.2886 0.3587 0.3926 0.037 Uiso 1 1 calc R . .
C250 C 0.38948(15) 0.38822(11) 0.4179(2) 0.0373(10) Uani 1 1 d . . .
H250 H 0.4046 0.4090 0.4303 0.045 Uiso 1 1 calc R . .
C251 C 0.34330(15) 0.38843(11) 0.4144(2) 0.0365(10) Uani 1 1 d . . .
H251 H 0.3280 0.4093 0.4250 0.044 Uiso 1 1 calc R . .
C252 C 0.41362(14) 0.35707(10) 0.40287(19) 0.0300(9) Uani 1 1 d . . .
H252 H 0.4446 0.3569 0.4045 0.036 Uiso 1 1 calc R . .
C253 C 0.54669(13) 0.25944(11) 0.3386(2) 0.0304(9) Uani 1 1 d . . .
H253 H 0.5467 0.2812 0.3614 0.036 Uiso 1 1 calc R . .
C254 C 0.58605(14) 0.24507(11) 0.3147(2) 0.0375(10) Uani 1 1 d . . .
H254 H 0.6125 0.2576 0.3208 0.045 Uiso 1 1 calc R . .
C255 C 0.58672(14) 0.21186(11) 0.2814(2) 0.0387(10) Uani 1 1 d . . .
H255 H 0.6136 0.2025 0.2664 0.046 Uiso 1 1 calc R . .
C256 C 0.54769(14) 0.19320(11) 0.2709(2) 0.0334(9) Uani 1 1 d . . .
H256 H 0.5478 0.1714 0.2484 0.040 Uiso 1 1 calc R . .
C257 C 0.42020(14) 0.11232(9) 0.14692(19) 0.0289(9) Uani 1 1 d . . .
H257 H 0.4511 0.1119 0.1490 0.035 Uiso 1 1 calc R . .
C258 C 0.39723(15) 0.09340(10) 0.0981(2) 0.0347(10) Uani 1 1 d . . .
H258 H 0.4129 0.0805 0.0662 0.042 Uiso 1 1 calc R . .
C259 C 0.35096(15) 0.09358(11) 0.0966(2) 0.0346(10) Uani 1 1 d . . .
H259 H 0.3363 0.0804 0.0639 0.041 Uiso 1 1 calc R . .
C260 C 0.32588(14) 0.11271(9) 0.14205(19) 0.0290(9) Uani 1 1 d . . .
H260 H 0.2949 0.1127 0.1404 0.035 Uiso 1 1 calc R . .
C261 C 0.19208(14) 0.18834(12) 0.2654(2) 0.0373(10) Uani 1 1 d . . .
H261 H 0.1928 0.1659 0.2452 0.045 Uiso 1 1 calc R . .
C262 C 0.15204(15) 0.20590(13) 0.2777(2) 0.0423(11) Uani 1 1 d . . .
H262 H 0.1255 0.1947 0.2662 0.051 Uiso 1 1 calc R . .
C263 C 0.15062(15) 0.23990(12) 0.3069(2) 0.0421(11) Uani 1 1 d . . .
H263 H 0.1233 0.2508 0.3149 0.051 Uiso 1 1 calc R . .
C264 C 0.18976(13) 0.25758(11) 0.32425(19) 0.0304(9) Uani 1 1 d . . .
H264 H 0.1891 0.2804 0.3429 0.037 Uiso 1 1 calc R . .
C301 C 0.47932(13) -0.01355(10) 0.00219(18) 0.0273(8) Uani 1 1 d . . .
C302 C 0.49398(13) -0.05220(10) 0.01354(19) 0.0275(8) Uani 1 1 d . . .
C303 C 0.48792(13) -0.06226(11) 0.08171(19) 0.0290(9) Uani 1 1 d . . .
C304 C 0.46191(14) -0.03441(10) 0.11405(18) 0.0281(9) Uani 1 1 d . . .
C305 C 0.45179(14) -0.00724(10) 0.06610(18) 0.0273(9) Uani 1 1 d . . .
C306 C 0.44851(14) -0.01187(9) -0.05779(19) 0.0270(9) Uani 1 1 d . . .
C307 C 0.40528(14) 0.00356(10) -0.05456(17) 0.0260(8) Uani 1 1 d . . .
C308 C 0.37688(14) -0.01301(10) -0.10363(18) 0.0299(9) Uani 1 1 d . . .
C309 C 0.40239(14) -0.04056(10) -0.13586(17) 0.0293(9) Uani 1 1 d . . .
C310 C 0.44651(14) -0.03993(10) -0.10527(18) 0.0293(9) Uani 1 1 d . . .
C311 C 0.46905(13) -0.07278(10) -0.09820(18) 0.0262(8) Uani 1 1 d . . .
C312 C 0.44796(14) -0.10609(11) -0.1159(2) 0.0336(9) Uani 1 1 d . . .
C313 C 0.45870(14) -0.13297(10) -0.0654(2) 0.0314(9) Uani 1 1 d . . .
C314 C 0.48589(13) -0.11584(10) -0.0166(2) 0.0317(9) Uani 1 1 d . . .
C315 C 0.49234(13) -0.07888(10) -0.0353(2) 0.0280(9) Uani 1 1 d . . .
C316 C 0.41081(14) 0.00861(10) 0.06675(19) 0.0284(9) Uani 1 1 d . . .
C317 C 0.37830(13) -0.00100(10) 0.11773(18) 0.0275(9) Uani 1 1 d . . .
C318 C 0.33498(15) -0.00070(11) 0.08855(19) 0.0319(9) Uani 1 1 d . . .
C319 C 0.34024(14) 0.00939(10) 0.01807(19) 0.0296(9) Uani 1 1 d . . .
C320 C 0.38633(14) 0.01603(9) 0.00537(19) 0.0289(9) Uani 1 1 d . . .
C321 C 0.33197(14) -0.01821(10) -0.09175(19) 0.0302(9) Uani 1 1 d . . .
C322 C 0.31232(14) -0.00668(11) -0.0289(2) 0.0332(9) Uani 1 1 d . . .
C323 C 0.28064(14) -0.03290(11) -0.0097(2) 0.0335(9) Uani 1 1 d . . .
C324 C 0.27866(13) -0.06107(11) -0.0600(2) 0.0331(9) Uani 1 1 d . . .
C325 C 0.31084(14) -0.05131(11) -0.11149(19) 0.0320(9) Uani 1 1 d . . .
C326 C 0.38277(14) -0.07248(11) -0.15509(18) 0.0310(9) Uani 1 1 d . . .
C327 C 0.33512(14) -0.07831(11) -0.14202(19) 0.0324(9) Uani 1 1 d . . .
C328 C 0.32970(15) -0.11546(12) -0.1231(2) 0.0364(10) Uani 1 1 d . . .
C329 C 0.37345(15) -0.13269(11) -0.1256(2) 0.0354(10) Uani 1 1 d . . .
C330 C 0.40541(14) -0.10639(11) -0.14549(19) 0.0315(9) Uani 1 1 d . . .
C331 C 0.48226(13) -0.09798(11) 0.1012(2) 0.0321(9) Uani 1 1 d . . .
C332 C 0.48160(14) -0.12529(11) 0.0502(2) 0.0351(10) Uani 1 1 d . . .
C333 C 0.44917(15) -0.15215(10) 0.0700(2) 0.0385(11) Uani 1 1 d . . .
C334 C 0.42996(16) -0.14123(11) 0.1329(2) 0.0379(11) Uani 1 1 d . . .
C335 C 0.45086(15) -0.10705(11) 0.1528(2) 0.0358(10) Uani 1 1 d . . .
C336 C 0.43208(14) -0.04363(11) 0.16426(18) 0.0300(9) Uani 1 1 d . . .
C337 C 0.42610(15) -0.08064(11) 0.18384(19) 0.0337(10) Uani 1 1 d . . .
C338 C 0.37882(15) -0.08645(12) 0.19703(19) 0.0358(10) Uani 1 1 d . . .
C339 C 0.35603(15) -0.05304(11) 0.18671(18) 0.0334(10) Uani 1 1 d . . .
C340 C 0.38877(14) -0.02632(11) 0.16648(18) 0.0314(9) Uani 1 1 d . . .
C341 C 0.30296(14) -0.02587(11) 0.10713(19) 0.0307(9) Uani 1 1 d . . .
C342 C 0.31413(14) -0.05234(12) 0.15754(19) 0.0350(10) Uani 1 1 d . . .
C343 C 0.29345(14) -0.08594(12) 0.1384(2) 0.0349(10) Uani 1 1 d . . .
C344 C 0.26947(14) -0.08003(12) 0.0764(2) 0.0353(10) Uani 1 1 d . . .
C345 C 0.27476(14) -0.04242(11) 0.0576(2) 0.0336(10) Uani 1 1 d . . .
C346 C 0.42742(15) -0.15871(10) -0.0477(2) 0.0365(10) Uani 1 1 d . . .
C347 C 0.38379(15) -0.15909(10) -0.0773(2) 0.0344(10) Uani 1 1 d . . .
C348 C 0.35139(16) -0.16783(11) -0.0259(2) 0.0419(11) Uani 1 1 d . . .
C349 C 0.37602(16) -0.17458(10) 0.0359(2) 0.0392(11) Uani 1 1 d . . .
C350 C 0.42256(15) -0.16849(10) 0.0224(2) 0.0354(10) Uani 1 1 d . . .
C351 C 0.35900(16) -0.11858(12) 0.17914(19) 0.0398(11) Uani 1 1 d . . .
C352 C 0.38522(16) -0.14672(11) 0.1463(2) 0.0394(11) Uani 1 1 d . . .
C353 C 0.35766(16) -0.16364(10) 0.0963(2) 0.0383(11) Uani 1 1 d . . .
C354 C 0.31421(15) -0.14646(11) 0.0981(2) 0.0398(11) Uani 1 1 d . . .
C355 C 0.31519(15) -0.11867(12) 0.1486(2) 0.0384(10) Uani 1 1 d . . .
C356 C 0.27337(13) -0.09634(12) -0.0418(2) 0.0347(10) Uani 1 1 d . . .
C357 C 0.26825(14) -0.10627(12) 0.0281(2) 0.0359(10) Uani 1 1 d . . .
C358 C 0.29117(15) -0.14011(11) 0.0384(2) 0.0397(11) Uani 1 1 d . . .
C359 C 0.31019(15) -0.15140(11) -0.0245(2) 0.0379(10) Uani 1 1 d . . .
C360 C 0.29952(15) -0.12467(11) -0.0739(2) 0.0349(10) Uani 1 1 d . . .
C401 C 0.01926(12) 0.48548(9) 0.49733(18) 0.0226(8) Uani 1 1 d . . .
C402 C 0.06267(12) 0.50271(9) 0.47048(18) 0.0223(8) Uani 1 1 d . . .
C403 C 0.09392(13) 0.50811(9) 0.52377(18) 0.0256(8) Uani 1 1 d . . .
C404 C 0.07677(13) 0.48998(10) 0.58282(17) 0.0267(9) Uani 1 1 d . . .
C405 C 0.03561(13) 0.47303(10) 0.56577(17) 0.0240(8) Uani 1 1 d . . .
C406 C 0.00738(13) 0.45293(10) 0.45503(18) 0.0257(8) Uani 1 1 d . . .
C407 C -0.00053(12) 0.41878(10) 0.4834(2) 0.0277(9) Uani 1 1 d . . .
C408 C 0.00957(13) 0.39089(10) 0.4349(2) 0.0307(9) Uani 1 1 d . . .
C409 C 0.02638(13) 0.40882(10) 0.37638(19) 0.0297(9) Uani 1 1 d . . .
C410 C 0.02573(13) 0.44748(10) 0.39094(18) 0.0257(8) Uani 1 1 d . . .
C411 C 0.02605(13) 0.43970(10) 0.59209(18) 0.0273(8) Uani 1 1 d . . .
C412 C 0.05722(14) 0.42267(11) 0.63813(18) 0.0324(9) Uani 1 1 d . . .
C413 C 0.05678(15) 0.38469(11) 0.6247(2) 0.0358(10) Uani 1 1 d . . .
C414 C 0.02597(14) 0.37807(10) 0.5712(2) 0.0330(10) Uani 1 1 d . . .
C415 C 0.00618(13) 0.41132(10) 0.55175(19) 0.0271(8) Uani 1 1 d . . .
C416 C 0.05962(13) 0.46896(10) 0.36364(17) 0.0269(9) Uani 1 1 d . . .
C417 C 0.09534(14) 0.45253(11) 0.32737(17) 0.0305(9) Uani 1 1 d . . .
C418 C 0.13651(14) 0.47087(10) 0.34530(18) 0.0294(9) Uani 1 1 d . . .
C419 C 0.12661(13) 0.49763(9) 0.39423(18) 0.0265(8) Uani 1 1 d . . .
C420 C 0.07893(14) 0.49647(10) 0.40713(18) 0.0267(9) Uani 1 1 d . . .
C421 C 0.13965(14) 0.51021(9) 0.5114(2) 0.0294(9) Uani 1 1 d . . .
C422 C 0.15646(13) 0.50445(9) 0.4458(2) 0.0279(9) Uani 1 1 d . . .
C423 C 0.19745(13) 0.48399(10) 0.4496(2) 0.0308(9) Uani 1 1 d . . .
C424 C 0.20604(13) 0.47713(11) 0.5199(2) 0.0311(9) Uani 1 1 d . . .
C425 C 0.17024(14) 0.49282(10) 0.55835(19) 0.0300(9) Uani 1 1 d . . .
C426 C 0.10634(14) 0.47440(11) 0.62778(17) 0.0301(9) Uani 1 1 d . . .
C427 C 0.15434(14) 0.47579(11) 0.6146(2) 0.0330(9) Uani 1 1 d . . .
C428 C 0.17332(14) 0.44171(11) 0.63455(18) 0.0323(9) Uani 1 1 d . . .
C429 C 0.13762(15) 0.41964(12) 0.66060(17) 0.0365(10) Uani 1 1 d . . .
C430 C 0.09642(14) 0.43993(12) 0.65594(17) 0.0339(10) Uani 1 1 d . . .
C431 C 0.02717(14) 0.35837(10) 0.4546(2) 0.0332(10) Uani 1 1 d . . .
C432 C 0.03584(14) 0.35128(10) 0.5236(2) 0.0370(10) Uani 1 1 d . . .
C433 C 0.07664(15) 0.33135(10) 0.5286(2) 0.0388(11) Uani 1 1 d . . .
C434 C 0.09341(15) 0.32524(10) 0.4615(2) 0.0370(10) Uani 1 1 d . . .
C435 C 0.06322(14) 0.34209(10) 0.4148(2) 0.0351(10) Uani 1 1 d . . .
C436 C 0.06052(15) 0.39383(11) 0.33883(19) 0.0328(10) Uani 1 1 d . . .
C437 C 0.07897(14) 0.35954(11) 0.3591(2) 0.0357(10) Uani 1 1 d . . .
C438 C 0.12692(15) 0.36105(11) 0.3458(2) 0.0348(10) Uani 1 1 d . . .
C439 C 0.13692(15) 0.39621(11) 0.31774(18) 0.0335(10) Uani 1 1 d . . .
C440 C 0.09568(14) 0.41586(11) 0.31320(18) 0.0301(9) Uani 1 1 d . . .
C441 C 0.17632(14) 0.45113(11) 0.34894(18) 0.0304(9) Uani 1 1 d . . .
C442 C 0.17645(14) 0.41329(11) 0.33464(18) 0.0294(9) Uani 1 1 d . . .
C443 C 0.20676(13) 0.39641(11) 0.38124(19) 0.0295(9) Uani 1 1 d . . .
C444 C 0.22628(13) 0.42418(10) 0.42297(19) 0.0279(9) Uani 1 1 d . . .
C445 C 0.20723(13) 0.45833(10) 0.40252(19) 0.0289(9) Uani 1 1 d . . .
C446 C 0.09636(16) 0.36502(12) 0.6302(2) 0.0407(11) Uani 1 1 d . . .
C447 C 0.13747(15) 0.38271(12) 0.64777(19) 0.0380(10) Uani 1 1 d . . .
C448 C 0.17332(15) 0.36657(11) 0.6097(2) 0.0351(10) Uani 1 1 d . . .
C449 C 0.15400(15) 0.33888(11) 0.5679(2) 0.0353(10) Uani 1 1 d . . .
C450 C 0.10621(15) 0.33755(11) 0.5805(2) 0.0407(11) Uani 1 1 d . . .
C451 C 0.22414(13) 0.44445(10) 0.53898(19) 0.0282(9) Uani 1 1 d . . .
C452 C 0.23456(13) 0.41723(10) 0.48998(19) 0.0287(9) Uani 1 1 d . . .
C453 C 0.22477(13) 0.38255(11) 0.51825(19) 0.0300(9) Uani 1 1 d . . .
C454 C 0.20735(14) 0.38831(11) 0.5848(2) 0.0336(10) Uani 1 1 d . . .
C455 C 0.20748(14) 0.42624(12) 0.59787(19) 0.0335(10) Uani 1 1 d . . .
C456 C 0.13949(14) 0.32643(9) 0.4495(2) 0.0334(10) Uani 1 1 d . . .
C457 C 0.17000(14) 0.33341(10) 0.5027(2) 0.0320(9) Uani 1 1 d . . .
C458 C 0.20574(13) 0.35594(10) 0.4785(2) 0.0306(9) Uani 1 1 d . . .
C459 C 0.19740(14) 0.36319(10) 0.4081(2) 0.0317(9) Uani 1 1 d . . .
C460 C 0.15629(14) 0.34521(10) 0.3899(2) 0.0327(10) Uani 1 1 d . . .
N51 N 0.13942(11) 0.56340(9) 0.28246(16) 0.0497(10) Uani 1 1 d D . .
N52 N 0.05269(10) 0.55232(7) 0.22295(14) 0.0378(9) Uani 1 1 d D . .
C51 C 0.13605(13) 0.55072(12) 0.2159(2) 0.0621(14) Uani 1 1 d D . .
H51A H 0.1612 0.5353 0.2060 0.075 Uiso 1 1 calc R . .
H51B H 0.1367 0.5708 0.1853 0.075 Uiso 1 1 calc R . .
C52 C 0.10362(13) 0.58825(11) 0.2965(2) 0.0524(13) Uani 1 1 d D . .
H52A H 0.1049 0.6082 0.2657 0.063 Uiso 1 1 calc R . .
H52B H 0.1071 0.5976 0.3413 0.063 Uiso 1 1 calc R . .
C53 C 0.05946(13) 0.56995(11) 0.29025(17) 0.0514(13) Uani 1 1 d D . .
H53A H 0.0360 0.5874 0.2973 0.062 Uiso 1 1 calc R . .
H53B H 0.0570 0.5519 0.3247 0.062 Uiso 1 1 calc R . .
C54 C 0.09291(12) 0.53001(9) 0.2067(2) 0.0507(12) Uani 1 1 d D . .
H54A H 0.0907 0.5219 0.1609 0.061 Uiso 1 1 calc R . .
H54B H 0.0934 0.5090 0.2351 0.061 Uiso 1 1 calc R . .
C55 C 0.18336(14) 0.57884(15) 0.2964(3) 0.0750(17) Uani 1 1 d D . .
H55A H 0.1847 0.5865 0.3419 0.112 Uiso 1 1 calc R . .
H55B H 0.1883 0.5990 0.2676 0.112 Uiso 1 1 calc R . .
H55C H 0.2059 0.5611 0.2887 0.112 Uiso 1 1 calc R . .
C56 C 0.01299(13) 0.52818(11) 0.2264(2) 0.0582(14) Uani 1 1 d D . .
H56A H 0.0178 0.5102 0.2600 0.087 Uiso 1 1 calc R . .
H56B H 0.0086 0.5168 0.1841 0.087 Uiso 1 1 calc R . .
H56C H -0.0129 0.5420 0.2375 0.087 Uiso 1 1 calc R . .
C57 C 0.04463(16) 0.58033(10) 0.17167(19) 0.0500(13) Uani 1 1 d D . .
H57A H 0.0412 0.5692 0.1289 0.075 Uiso 1 1 calc R . .
H57B H 0.0694 0.5966 0.1707 0.075 Uiso 1 1 calc R . .
H57C H 0.0180 0.5933 0.1824 0.075 Uiso 1 1 calc R . .
N61 N 0.41478(13) 0.45240(11) 0.2560(2) 0.0626(4) Uiso 0.783(4) 1 d PD A 1
N62 N 0.32410(12) 0.43864(10) 0.21507(18) 0.0626(4) Uiso 0.783(4) 1 d PD A 1
C61 C 0.40344(15) 0.41881(12) 0.2273(3) 0.0626(4) Uiso 0.783(4) 1 d PD A 1
H61A H 0.4223 0.4002 0.2459 0.075 Uiso 0.783(4) 1 calc PR A 1
H61B H 0.4083 0.4196 0.1796 0.075 Uiso 0.783(4) 1 calc PR A 1
C62 C 0.38850(16) 0.48094(11) 0.2269(3) 0.0626(4) Uiso 0.783(4) 1 d PD A 1
H62A H 0.3936 0.4818 0.1793 0.075 Uiso 0.783(4) 1 calc PR A 1
H62B H 0.3976 0.5038 0.2458 0.075 Uiso 0.783(4) 1 calc PR A 1
C63 C 0.33997(15) 0.47493(11) 0.2401(3) 0.0626(4) Uiso 0.783(4) 1 d PD A 1
H63A H 0.3228 0.4937 0.2185 0.075 Uiso 0.783(4) 1 calc PR A 1
H63B H 0.3347 0.4765 0.2876 0.075 Uiso 0.783(4) 1 calc PR A 1
C64 C 0.35491(15) 0.41008(11) 0.2411(3) 0.0626(4) Uiso 0.783(4) 1 d PD A 1
H64A H 0.3474 0.3873 0.2204 0.075 Uiso 0.783(4) 1 calc PR A 1
H64B H 0.3507 0.4076 0.2887 0.075 Uiso 0.783(4) 1 calc PR A 1
C65 C 0.46267(15) 0.45945(15) 0.2528(4) 0.0626(4) Uiso 0.783(4) 1 d PD A 1
H65A H 0.4686 0.4834 0.2679 0.094 Uiso 0.783(4) 1 calc PR A 1
H65B H 0.4727 0.4568 0.2078 0.094 Uiso 0.783(4) 1 calc PR A 1
H65C H 0.4782 0.4427 0.2808 0.094 Uiso 0.783(4) 1 calc PR A 1
C66 C 0.27832(15) 0.43172(15) 0.2407(3) 0.0626(4) Uiso 0.783(4) 1 d PD A 1
H66A H 0.2787 0.4323 0.2885 0.094 Uiso 0.783(4) 1 calc PR A 1
H66B H 0.2684 0.4086 0.2259 0.094 Uiso 0.783(4) 1 calc PR A 1
H66C H 0.2584 0.4498 0.2243 0.094 Uiso 0.783(4) 1 calc PR A 1
C67 C 0.3230(2) 0.43910(15) 0.1411(2) 0.0626(4) Uiso 0.783(4) 1 d PD A 1
H67A H 0.3159 0.4156 0.1248 0.094 Uiso 0.783(4) 1 calc PR A 1
H67B H 0.3515 0.4463 0.1245 0.094 Uiso 0.783(4) 1 calc PR A 1
H67C H 0.3007 0.4558 0.1261 0.094 Uiso 0.783(4) 1 calc PR A 1
N601 N 0.4292(3) 0.4585(3) 0.2154(6) 0.0626(4) Uiso 0.217(4) 1 d PD A 2
N602 N 0.3352(3) 0.4466(3) 0.1930(5) 0.0626(4) Uiso 0.217(4) 1 d PD A 2
C601 C 0.3999(4) 0.4882(3) 0.2079(8) 0.0626(4) Uiso 0.217(4) 1 d PD A 2
H60A H 0.4156 0.5080 0.1876 0.075 Uiso 0.217(4) 1 calc PR A 2
H60B H 0.3895 0.4959 0.2513 0.075 Uiso 0.217(4) 1 calc PR A 2
C602 C 0.4071(4) 0.4287(3) 0.2472(7) 0.0626(4) Uiso 0.217(4) 1 d PD A 2
H60C H 0.3972 0.4359 0.2911 0.075 Uiso 0.217(4) 1 calc PR A 2
H60D H 0.4279 0.4090 0.2525 0.075 Uiso 0.217(4) 1 calc PR A 2
C603 C 0.3679(4) 0.4164(2) 0.2069(7) 0.0626(4) Uiso 0.217(4) 1 d PD A 2
H60E H 0.3528 0.3973 0.2306 0.075 Uiso 0.217(4) 1 calc PR A 2
H60F H 0.3784 0.4067 0.1650 0.075 Uiso 0.217(4) 1 calc PR A 2
C604 C 0.3602(4) 0.4779(3) 0.1648(7) 0.0626(4) Uiso 0.217(4) 1 d PD A 2
H60G H 0.3403 0.4983 0.1610 0.075 Uiso 0.217(4) 1 calc PR A 2
H60H H 0.3705 0.4720 0.1205 0.075 Uiso 0.217(4) 1 calc PR A 2
C605 C 0.4702(4) 0.4689(5) 0.2503(10) 0.0626(4) Uiso 0.217(4) 1 d PD A 2
H60I H 0.4893 0.4484 0.2546 0.094 Uiso 0.217(4) 1 calc PR A 2
H60J H 0.4630 0.4779 0.2936 0.094 Uiso 0.217(4) 1 calc PR A 2
H60K H 0.4852 0.4872 0.2253 0.094 Uiso 0.217(4) 1 calc PR A 2
C606 C 0.3018(4) 0.4341(4) 0.1429(7) 0.0626(4) Uiso 0.217(4) 1 d PD A 2
H60L H 0.3167 0.4278 0.1024 0.094 Uiso 0.217(4) 1 calc PR A 2
H60M H 0.2808 0.4529 0.1342 0.094 Uiso 0.217(4) 1 calc PR A 2
H60N H 0.2863 0.4135 0.1599 0.094 Uiso 0.217(4) 1 calc PR A 2
C607 C 0.3119(4) 0.4562(5) 0.2557(7) 0.0626(4) Uiso 0.217(4) 1 d PD A 2
H60O H 0.3333 0.4643 0.2880 0.094 Uiso 0.217(4) 1 calc PR A 2
H60P H 0.2965 0.4356 0.2726 0.094 Uiso 0.217(4) 1 calc PR A 2
H60Q H 0.2909 0.4751 0.2470 0.094 Uiso 0.217(4) 1 calc PR A 2
N71 N 0.34367(16) 0.20853(12) 0.1019(2) 0.0626(4) Uiso 0.766(6) 1 d PD B 1
N72 N 0.43517(15) 0.23078(11) 0.0838(2) 0.0626(4) Uiso 0.766(6) 1 d PD B 1
C71 C 0.35735(17) 0.24337(14) 0.1219(3) 0.0626(4) Uiso 0.766(6) 1 d PD B 1
H71A H 0.3399 0.2510 0.1598 0.075 Uiso 0.766(6) 1 calc PR B 1
H71B H 0.3522 0.2602 0.0858 0.075 Uiso 0.766(6) 1 calc PR B 1
C72 C 0.3682(2) 0.19658(15) 0.0444(3) 0.0626(4) Uiso 0.766(6) 1 d PD B 1
H72A H 0.3627 0.2128 0.0075 0.075 Uiso 0.766(6) 1 calc PR B 1
H72B H 0.3579 0.1729 0.0314 0.075 Uiso 0.766(6) 1 calc PR B 1
C73 C 0.41714(19) 0.19522(12) 0.0585(3) 0.0626(4) Uiso 0.766(6) 1 d PD B 1
H73A H 0.4327 0.1887 0.0181 0.075 Uiso 0.766(6) 1 calc PR B 1
H73B H 0.4229 0.1768 0.0915 0.075 Uiso 0.766(6) 1 calc PR B 1
C74 C 0.40643(16) 0.24331(15) 0.1403(2) 0.0626(4) Uiso 0.766(6) 1 d PD B 1
H74A H 0.4153 0.2674 0.1531 0.075 Uiso 0.766(6) 1 calc PR B 1
H74B H 0.4110 0.2277 0.1784 0.075 Uiso 0.766(6) 1 calc PR B 1
C75 C 0.29535(18) 0.20669(17) 0.0913(3) 0.0626(4) Uiso 0.766(6) 1 d PD B 1
H75A H 0.2870 0.1825 0.0807 0.094 Uiso 0.766(6) 1 calc PR B 1
H75B H 0.2871 0.2222 0.0552 0.094 Uiso 0.766(6) 1 calc PR B 1
H75C H 0.2803 0.2141 0.1310 0.094 Uiso 0.766(6) 1 calc PR B 1
C76 C 0.48154(17) 0.22539(16) 0.1090(3) 0.0626(4) Uiso 0.766(6) 1 d PD B 1
H76A H 0.4813 0.2083 0.1448 0.094 Uiso 0.766(6) 1 calc PR B 1
H76B H 0.4932 0.2478 0.1248 0.094 Uiso 0.766(6) 1 calc PR B 1
H76C H 0.4999 0.2166 0.0737 0.094 Uiso 0.766(6) 1 calc PR B 1
C77 C 0.4358(2) 0.25711(15) 0.0283(3) 0.0626(4) Uiso 0.766(6) 1 d PD B 1
H77A H 0.4060 0.2610 0.0125 0.094 Uiso 0.766(6) 1 calc PR B 1
H77B H 0.4537 0.2479 -0.0073 0.094 Uiso 0.766(6) 1 calc PR B 1
H77C H 0.4481 0.2794 0.0438 0.094 Uiso 0.766(6) 1 calc PR B 1
N701 N 0.3237(4) 0.2116(3) 0.1125(6) 0.0626(4) Uiso 0.234(6) 1 d PD B 2
N702 N 0.4161(4) 0.2257(3) 0.0821(5) 0.0626(4) Uiso 0.234(6) 1 d PD B 2
C701 C 0.3435(4) 0.2444(3) 0.1326(7) 0.0626(4) Uiso 0.234(6) 1 d PD B 2
H70A H 0.3299 0.2526 0.1735 0.075 Uiso 0.234(6) 1 calc PR B 2
H70B H 0.3385 0.2625 0.0987 0.075 Uiso 0.234(6) 1 calc PR B 2
C702 C 0.3422(5) 0.1994(4) 0.0501(6) 0.0626(4) Uiso 0.234(6) 1 d PD B 2
H70C H 0.3369 0.2173 0.0159 0.075 Uiso 0.234(6) 1 calc PR B 2
H70D H 0.3276 0.1774 0.0365 0.075 Uiso 0.234(6) 1 calc PR B 2
C703 C 0.3912(5) 0.1929(3) 0.0568(7) 0.0626(4) Uiso 0.234(6) 1 d PD B 2
H70E H 0.4031 0.1860 0.0139 0.075 Uiso 0.234(6) 1 calc PR B 2
H70F H 0.3962 0.1731 0.0874 0.075 Uiso 0.234(6) 1 calc PR B 2
C704 C 0.3932(4) 0.2395(4) 0.1434(6) 0.0626(4) Uiso 0.234(6) 1 d PD B 2
H70G H 0.4064 0.2623 0.1561 0.075 Uiso 0.234(6) 1 calc PR B 2
H70H H 0.3980 0.2227 0.1796 0.075 Uiso 0.234(6) 1 calc PR B 2
C705 C 0.2750(4) 0.2140(5) 0.1104(9) 0.0626(4) Uiso 0.234(6) 1 d PD B 2
H70I H 0.2629 0.1914 0.0964 0.094 Uiso 0.234(6) 1 calc PR B 2
H70J H 0.2663 0.2324 0.0795 0.094 Uiso 0.234(6) 1 calc PR B 2
H70K H 0.2641 0.2198 0.1539 0.094 Uiso 0.234(6) 1 calc PR B 2
C706 C 0.4626(4) 0.2151(5) 0.0999(8) 0.0626(4) Uiso 0.234(6) 1 d PD B 2
H70L H 0.4619 0.1971 0.1340 0.094 Uiso 0.234(6) 1 calc PR B 2
H70M H 0.4786 0.2357 0.1157 0.094 Uiso 0.234(6) 1 calc PR B 2
H70N H 0.4772 0.2057 0.0613 0.094 Uiso 0.234(6) 1 calc PR B 2
C707 C 0.4173(5) 0.2533(4) 0.0287(8) 0.0626(4) Uiso 0.234(6) 1 d PD B 2
H70O H 0.3875 0.2606 0.0178 0.094 Uiso 0.234(6) 1 calc PR B 2
H70P H 0.4313 0.2435 -0.0101 0.094 Uiso 0.234(6) 1 calc PR B 2
H70Q H 0.4340 0.2737 0.0439 0.094 Uiso 0.234(6) 1 calc PR B 2
N81 N 0.04867(14) 0.75180(13) 0.6152(2) 0.0626(4) Uiso 0.660(3) 1 d PD C 1
N82 N 0.13976(13) 0.72807(12) 0.6323(2) 0.0626(4) Uiso 0.660(3) 1 d PD C 1
C81 C 0.07543(17) 0.74448(18) 0.5587(2) 0.0626(4) Uiso 0.660(3) 1 d PD C 1
H81A H 0.0666 0.7601 0.5223 0.075 Uiso 0.660(3) 1 calc PR C 1
H81B H 0.0708 0.7199 0.5447 0.075 Uiso 0.660(3) 1 calc PR C 1
C82 C 0.06047(16) 0.72860(17) 0.6703(3) 0.0626(4) Uiso 0.660(3) 1 d PD C 1
H82A H 0.0559 0.7038 0.6575 0.075 Uiso 0.660(3) 1 calc PR C 1
H82B H 0.0413 0.7337 0.7079 0.075 Uiso 0.660(3) 1 calc PR C 1
C83 C 0.10810(17) 0.73401(17) 0.6901(2) 0.0626(4) Uiso 0.660(3) 1 d PD C 1
H83A H 0.1155 0.7175 0.7258 0.075 Uiso 0.660(3) 1 calc PR C 1
H83B H 0.1119 0.7582 0.7069 0.075 Uiso 0.660(3) 1 calc PR C 1
C84 C 0.12434(16) 0.75035(15) 0.5743(2) 0.0626(4) Uiso 0.660(3) 1 d PD C 1
H84A H 0.1419 0.7443 0.5355 0.075 Uiso 0.660(3) 1 calc PR C 1
H84B H 0.1293 0.7755 0.5843 0.075 Uiso 0.660(3) 1 calc PR C 1
C85 C 0.00107(16) 0.7495(2) 0.5987(3) 0.0626(4) Uiso 0.660(3) 1 d PD C 1
H85A H -0.0162 0.7534 0.6382 0.094 Uiso 0.660(3) 1 calc PR C 1
H85B H -0.0055 0.7262 0.5810 0.094 Uiso 0.660(3) 1 calc PR C 1
H85C H -0.0062 0.7675 0.5663 0.094 Uiso 0.660(3) 1 calc PR C 1
C86 C 0.1386(2) 0.68939(13) 0.6131(3) 0.0626(4) Uiso 0.660(3) 1 d PD C 1
H86A H 0.1093 0.6833 0.5978 0.094 Uiso 0.660(3) 1 calc PR C 1
H86B H 0.1461 0.6749 0.6510 0.094 Uiso 0.660(3) 1 calc PR C 1
H86C H 0.1597 0.6852 0.5782 0.094 Uiso 0.660(3) 1 calc PR C 1
C87 C 0.18567(16) 0.73788(18) 0.6534(3) 0.0626(4) Uiso 0.660(3) 1 d PD C 1
H87A H 0.1858 0.7620 0.6703 0.094 Uiso 0.660(3) 1 calc PR C 1
H87B H 0.2053 0.7363 0.6159 0.094 Uiso 0.660(3) 1 calc PR C 1
H87C H 0.1956 0.7217 0.6876 0.094 Uiso 0.660(3) 1 calc PR C 1
N801 N 0.1698(2) 0.7062(2) 0.6512(4) 0.0626(4) Uiso 0.340(3) 1 d PD C 2
N802 N 0.0787(2) 0.72785(19) 0.6268(4) 0.0626(4) Uiso 0.340(3) 1 d PD C 2
C801 C 0.1467(3) 0.6933(2) 0.5943(4) 0.0626(4) Uiso 0.340(3) 1 d PD C 2
H80A H 0.1574 0.6696 0.5831 0.075 Uiso 0.340(3) 1 calc PR C 2
H80B H 0.1524 0.7090 0.5568 0.075 Uiso 0.340(3) 1 calc PR C 2
C802 C 0.1551(3) 0.7418(2) 0.6694(5) 0.0626(4) Uiso 0.340(3) 1 d PD C 2
H80C H 0.1612 0.7583 0.6332 0.075 Uiso 0.340(3) 1 calc PR C 2
H80D H 0.1717 0.7499 0.7081 0.075 Uiso 0.340(3) 1 calc PR C 2
C803 C 0.1064(3) 0.7422(2) 0.6845(4) 0.0626(4) Uiso 0.340(3) 1 d PD C 2
H80E H 0.0972 0.7665 0.6943 0.075 Uiso 0.340(3) 1 calc PR C 2
H80F H 0.1009 0.7277 0.7237 0.075 Uiso 0.340(3) 1 calc PR C 2
C804 C 0.0969(3) 0.6918(2) 0.6073(5) 0.0626(4) Uiso 0.340(3) 1 d PD C 2
H80G H 0.0817 0.6835 0.5675 0.075 Uiso 0.340(3) 1 calc PR C 2
H80H H 0.0911 0.6747 0.6426 0.075 Uiso 0.340(3) 1 calc PR C 2
C805 C 0.2182(2) 0.7045(3) 0.6420(6) 0.0626(4) Uiso 0.340(3) 1 d PD C 2
H80I H 0.2328 0.7140 0.6808 0.094 Uiso 0.340(3) 1 calc PR C 2
H80J H 0.2264 0.7184 0.6038 0.094 Uiso 0.340(3) 1 calc PR C 2
H80K H 0.2270 0.6800 0.6356 0.094 Uiso 0.340(3) 1 calc PR C 2
C806 C 0.0316(2) 0.7236(3) 0.6487(6) 0.0626(4) Uiso 0.340(3) 1 d PD C 2
H80L H 0.0306 0.7084 0.6872 0.094 Uiso 0.340(3) 1 calc PR C 2
H80M H 0.0145 0.7130 0.6135 0.094 Uiso 0.340(3) 1 calc PR C 2
H80N H 0.0195 0.7467 0.6596 0.094 Uiso 0.340(3) 1 calc PR C 2
C807 C 0.0807(4) 0.7537(3) 0.5706(5) 0.0626(4) Uiso 0.340(3) 1 d PD C 2
H80O H 0.0630 0.7744 0.5808 0.094 Uiso 0.340(3) 1 calc PR C 2
H80P H 0.0694 0.7425 0.5309 0.094 Uiso 0.340(3) 1 calc PR C 2
H80Q H 0.1110 0.7609 0.5636 0.094 Uiso 0.340(3) 1 calc PR C 2
N1S N 0.27190(15) 0.21826(11) 0.4781(2) 0.0492(10) Uani 1 1 d . . .
C1S C 0.23492(18) 0.21226(12) 0.4748(2) 0.0402(11) Uani 1 1 d . . .
C2S C 0.18784(15) 0.20375(11) 0.4711(2) 0.0358(10) Uani 1 1 d . . .
C3S C 0.17385(19) 0.17154(13) 0.4494(3) 0.0540(14) Uani 1 1 d . . .
H3S H 0.1945 0.1546 0.4354 0.065 Uiso 1 1 calc R . .
C4S C 0.1291(2) 0.16353(15) 0.4477(3) 0.0677(17) Uani 1 1 d . . .
H4S H 0.1197 0.1412 0.4326 0.081 Uiso 1 1 calc R . .
C5S C 0.0972(2) 0.18891(17) 0.4686(2) 0.0592(14) Uani 1 1 d . . .
H5S H 0.0670 0.1834 0.4688 0.071 Uiso 1 1 calc R . .
C6S C 0.11226(19) 0.22204(17) 0.4888(3) 0.0600(15) Uani 1 1 d . . .
H6S H 0.0917 0.2395 0.5008 0.072 Uiso 1 1 calc R . .
C7S C 0.15695(18) 0.22989(13) 0.4916(2) 0.0511(13) Uani 1 1 d . . .
H7S H 0.1666 0.2521 0.5068 0.061 Uiso 1 1 calc R . .
N11S N 0.05307(18) -0.02936(13) 0.5271(2) 0.0687(14) Uani 1 1 d . . .
C11S C 0.06065(18) -0.00992(13) 0.4846(2) 0.0476(12) Uani 1 1 d . . .
C12S C 0.06906(16) 0.01608(11) 0.4327(2) 0.0386(10) Uani 1 1 d . . .
C13S C 0.05557(17) 0.05147(12) 0.4419(2) 0.0446(12) Uani 1 1 d . . .
H13S H 0.0399 0.0580 0.4799 0.054 Uiso 1 1 calc R . .
C14S C 0.06574(17) 0.07677(12) 0.3942(2) 0.0446(12) Uani 1 1 d . . .
H14S H 0.0564 0.1004 0.3996 0.054 Uiso 1 1 calc R . .
C15S C 0.08954(17) 0.06719(12) 0.3387(2) 0.0462(12) Uani 1 1 d . . .
H15S H 0.0970 0.0846 0.3076 0.055 Uiso 1 1 calc R . .
C16S C 0.10255(16) 0.03213(12) 0.3285(2) 0.0396(11) Uani 1 1 d . . .
H16S H 0.1179 0.0258 0.2901 0.048 Uiso 1 1 calc R . .
C17S C 0.09240(16) 0.00610(11) 0.3765(2) 0.0382(10) Uani 1 1 d . . .
H17S H 0.1013 -0.0176 0.3706 0.046 Uiso 1 1 calc R . .
N21S N 0.23041(16) 0.71588(12) 0.0192(2) 0.0590(12) Uani 1 1 d . . .
C21S C 0.26737(17) 0.70968(13) 0.0138(2) 0.0440(11) Uani 1 1 d . . .
C22S C 0.31445(17) 0.70194(13) 0.0090(2) 0.0447(11) Uani 1 1 d . . .
C23S C 0.3289(2) 0.66858(14) -0.0117(3) 0.0611(15) Uani 1 1 d . . .
H23S H 0.3086 0.6511 -0.0245 0.073 Uiso 1 1 calc R . .
C24S C 0.3744(3) 0.66163(16) -0.0132(3) 0.0743(19) Uani 1 1 d . . .
H24S H 0.3844 0.6391 -0.0260 0.089 Uiso 1 1 calc R . .
C25S C 0.4047(2) 0.68765(19) 0.0041(3) 0.0653(16) Uani 1 1 d . . .
H25S H 0.4351 0.6826 0.0036 0.078 Uiso 1 1 calc R . .
C26S C 0.3901(2) 0.7211(2) 0.0219(3) 0.0734(19) Uani 1 1 d . . .
H26S H 0.4106 0.7390 0.0314 0.088 Uiso 1 1 calc R . .
C27S C 0.34496(18) 0.72830(17) 0.0260(3) 0.0626(15) Uani 1 1 d . . .
H27S H 0.3352 0.7507 0.0400 0.075 Uiso 1 1 calc R . .
Cl1S Cl 0.17368(6) 0.46044(4) 0.17972(7) 0.0784(5) Uani 1 1 d D . .
Cl2S Cl 0.24387(5) 0.52372(4) 0.15093(7) 0.0766(4) Uani 1 1 d D . .
C31S C 0.18698(12) 0.47407(9) 0.09884(11) 0.0578(14) Uani 1 1 d GD . .
C32S C 0.21761(11) 0.50116(8) 0.08635(12) 0.0616(15) Uani 1 1 d GD . .
C33S C 0.22788(12) 0.51041(9) 0.02119(15) 0.0726(18) Uani 1 1 d GD . .
H33S H 0.2484 0.5285 0.0128 0.087 Uiso 1 1 calc R . .
C34S C 0.20752(14) 0.49257(10) -0.03147(11) 0.0749(19) Uani 1 1 d GD . .
H34S H 0.2144 0.4988 -0.0751 0.090 Uiso 1 1 calc R . .
C35S C 0.17689(13) 0.46548(10) -0.01898(12) 0.0748(18) Uani 1 1 d GD . .
H35S H 0.1633 0.4535 -0.0542 0.090 Uiso 1 1 calc R . .
C36S C 0.16662(11) 0.45623(8) 0.04617(15) 0.0627(15) Uani 1 1 d GD . .
H36S H 0.1461 0.4381 0.0545 0.075 Uiso 1 1 calc R . .
Cl3S Cl 0.63917(15) 0.44486(9) -0.0342(2) 0.0741(6) Uiso 0.50 1 d PD D 1
Cl4S Cl 0.67610(14) 0.52062(11) 0.0191(3) 0.0965(15) Uiso 0.50 1 d PD D 1
C41S C 0.60658(15) 0.48390(10) -0.0355(3) 0.0555(6) Uiso 0.50 1 d PGD D 1
C42S C 0.62200(14) 0.51635(11) -0.0104(3) 0.0555(6) Uiso 0.50 1 d PGD D 1
C43S C 0.59463(17) 0.54641(10) -0.0115(3) 0.0555(6) Uiso 0.50 1 d PGD D 1
H43S H 0.6050 0.5681 0.0053 0.067 Uiso 0.50 1 calc PR D 1
C44S C 0.55185(17) 0.54401(13) -0.0377(4) 0.0555(6) Uiso 0.50 1 d PGD D 1
H44S H 0.5335 0.5641 -0.0384 0.067 Uiso 0.50 1 calc PR D 1
C45S C 0.53642(14) 0.51155(15) -0.0628(3) 0.0555(6) Uiso 0.50 1 d PGD D 1
H45S H 0.5078 0.5099 -0.0803 0.067 Uiso 0.50 1 calc PR D 1
C46S C 0.56379(16) 0.48150(12) -0.0617(3) 0.0555(6) Uiso 0.50 1 d PGD D 1
H46S H 0.5535 0.4598 -0.0785 0.067 Uiso 0.50 1 calc PR D 1
Cl5S Cl 0.45700(19) 0.44485(12) 0.0284(3) 0.1146(19) Uiso 0.37 1 d PD . 1
Cl6S Cl 0.47523(16) 0.52411(10) 0.0837(2) 0.0872(13) Uiso 0.37 1 d PD . 1
C51S C 0.50511(17) 0.45541(12) 0.0741(3) 0.0555(6) Uiso 0.37 1 d PGD . 1
C52S C 0.51342(18) 0.48992(12) 0.0972(3) 0.0555(6) Uiso 0.37 1 d PGD . 1
C53S C 0.5519(2) 0.49706(15) 0.1334(4) 0.0555(6) Uiso 0.37 1 d PGD . 1
H53S H 0.5575 0.5201 0.1488 0.067 Uiso 0.37 1 calc PR . 1
C54S C 0.58218(19) 0.46971(18) 0.1464(4) 0.0555(6) Uiso 0.37 1 d PGD . 1
H54S H 0.6080 0.4745 0.1706 0.067 Uiso 0.37 1 calc PR . 1
C55S C 0.5739(2) 0.43521(17) 0.1233(4) 0.0555(6) Uiso 0.37 1 d PGD . 1
H55S H 0.5941 0.4169 0.1321 0.067 Uiso 0.37 1 calc PR . 1
C56S C 0.5353(2) 0.42806(12) 0.0872(4) 0.0555(6) Uiso 0.37 1 d PGD . 1
H56S H 0.5298 0.4050 0.0717 0.067 Uiso 0.37 1 calc PR . 1
Cl7S Cl 0.63769(16) 0.44791(10) -0.04521(19) 0.0741(6) Uiso 0.50 1 d PD E 2
Cl8S Cl 0.66424(12) 0.51805(9) 0.03456(18) 0.0694(11) Uiso 0.50 1 d PD E 2
C61S C 0.61299(15) 0.45817(10) 0.03142(18) 0.0555(6) Uiso 0.50 1 d PGD E 2
C62S C 0.62419(16) 0.48917(10) 0.0660(2) 0.0555(6) Uiso 0.50 1 d PGD E 2
C63S C 0.60488(17) 0.49620(11) 0.1274(2) 0.0555(6) Uiso 0.50 1 d PGD E 2
H63S H 0.6124 0.5169 0.1506 0.067 Uiso 0.50 1 calc PR E 2
C64S C 0.57437(16) 0.47223(13) 0.1542(2) 0.0555(6) Uiso 0.50 1 d PGD E 2
H64S H 0.5615 0.4769 0.1952 0.067 Uiso 0.50 1 calc PR E 2
C65S C 0.56318(16) 0.44122(12) 0.1196(2) 0.0555(6) Uiso 0.50 1 d PGD E 2
H65S H 0.5428 0.4252 0.1375 0.067 Uiso 0.50 1 calc PR E 2
C66S C 0.58249(16) 0.43419(10) 0.0582(2) 0.0555(6) Uiso 0.50 1 d PGD E 2
H66S H 0.5750 0.4134 0.0350 0.067 Uiso 0.50 1 calc PR E 2
Cl9S Cl 0.5954(2) 0.50038(13) 0.1646(2) 0.112(5) Uiso 0.13 1 d PGD E 3
Cl10 Cl 0.6100(2) 0.41579(12) 0.1298(3) 0.098(4) Uiso 0.13 1 d PGD E 3
C71S C 0.5562(2) 0.47482(16) 0.1203(5) 0.0555(6) Uiso 0.13 1 d PGD E 3
C72S C 0.5627(3) 0.43894(16) 0.1044(6) 0.0555(6) Uiso 0.13 1 d PGD E 3
C73S C 0.5303(4) 0.4203(2) 0.0689(9) 0.0555(6) Uiso 0.13 1 d PGD E 3
H73S H 0.5347 0.3963 0.0582 0.067 Uiso 0.13 1 calc PR E 3
C74S C 0.4914(4) 0.4376(3) 0.0494(10) 0.0555(6) Uiso 0.13 1 d PGD E 3
H74S H 0.4697 0.4251 0.0256 0.067 Uiso 0.13 1 calc PR E 3
C75S C 0.4848(4) 0.4734(3) 0.0653(11) 0.0555(6) Uiso 0.13 1 d PGD E 3
H75S H 0.4588 0.4850 0.0523 0.067 Uiso 0.13 1 calc PR E 3
C76S C 0.5172(3) 0.4921(2) 0.1008(8) 0.0555(6) Uiso 0.13 1 d PGD E 3
H76S H 0.5128 0.5161 0.1115 0.067 Uiso 0.13 1 calc PR E 3
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'
Mg Mg 0.0486 0.0363 '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'
O O 0.0106 0.0060 '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
O1 Mg1 N104 109.50(13) . .
O1 Mg1 N102 105.34(13) . .
N104 Mg1 N102 145.15(13) . .
O1 Mg1 N103 106.36(13) . .
N104 Mg1 N103 85.59(14) . .
N102 Mg1 N103 83.84(13) . .
O1 Mg1 N101 108.23(13) . .
N104 Mg1 N101 84.66(13) . .
N102 Mg1 N101 85.46(13) . .
N103 Mg1 N101 145.37(13) . .
O1 Mg1 Mg2 22.31(8) . .
N104 Mg1 Mg2 89.87(9) . .
N102 Mg1 Mg2 124.04(10) . .
N103 Mg1 Mg2 94.95(9) . .
N101 Mg1 Mg2 118.15(10) . .
O1 Mg2 N112 110.62(13) . .
O1 Mg2 N111 111.69(12) . .
N112 Mg2 N111 85.15(12) . .
O1 Mg2 N110 105.40(13) . .
N112 Mg2 N110 143.88(12) . .
N111 Mg2 N110 84.04(13) . .
O1 Mg2 N109 104.98(12) . .
N112 Mg2 N109 84.35(12) . .
N111 Mg2 N109 143.24(12) . .
N110 Mg2 N109 84.03(12) . .
O1 Mg2 Mg1 22.40(8) . .
N112 Mg2 Mg1 100.90(9) . .
N111 Mg2 Mg1 91.26(9) . .
N110 Mg2 Mg1 113.68(9) . .
N109 Mg2 Mg1 125.31(9) . .
Mg2 O1 Mg1 135.28(14) . .
C104 N101 C101 107.3(3) . .
C104 N101 Mg1 125.7(3) . .
C101 N101 Mg1 126.8(2) . .
C108 N102 C105 108.5(3) . .
C108 N102 Mg1 124.9(2) . .
C105 N102 Mg1 124.5(3) . .
C109 N103 C112 107.7(3) . .
C109 N103 Mg1 124.8(3) . .
C112 N103 Mg1 125.1(3) . .
C113 N104 C116 108.5(3) . .
C113 N104 Mg1 125.5(3) . .
C116 N104 Mg1 125.5(2) . .
C105 N105 C104 123.4(3) . .
C109 N106 C108 122.9(4) . .
C113 N107 C112 123.9(3) . .
C101 N108 C116 123.1(4) . .
N108 C101 N101 126.6(4) . .
N108 C101 C102 122.7(4) . .
N101 C101 C102 110.3(3) . .
C117 C102 C103 119.2(3) . .
C117 C102 C101 134.4(4) . .
C103 C102 C101 106.2(4) . .
C120 C103 C102 122.0(4) . .
C120 C103 C104 131.9(4) . .
C102 C103 C104 105.8(3) . .
N105 C104 N101 127.9(4) . .
N105 C104 C103 121.7(3) . .
N101 C104 C103 110.3(3) . .
N105 C105 N102 127.7(4) . .
N105 C105 C106 123.1(3) . .
N102 C105 C106 109.1(3) . .
C107 C106 C121 121.4(4) . .
C107 C106 C105 106.5(3) . .
C121 C106 C105 132.2(4) . .
C124 C107 C106 121.0(4) . .
C124 C107 C108 133.2(4) . .
C106 C107 C108 105.8(4) . .
N102 C108 N106 128.0(4) . .
N102 C108 C107 110.1(3) . .
N106 C108 C107 121.9(4) . .
N106 C109 N103 126.9(3) . .
N106 C109 C110 123.2(4) . .
N103 C109 C110 109.9(4) . .
C125 C110 C111 120.8(4) . .
C125 C110 C109 133.2(5) . .
C111 C110 C109 105.9(4) . .
C110 C111 C128 120.8(4) . .
C110 C111 C112 106.3(3) . .
C128 C111 C112 132.8(5) . .
N107 C112 N103 126.9(4) . .
N107 C112 C111 123.0(4) . .
N103 C112 C111 110.1(4) . .
N107 C113 N104 128.0(4) . .
N107 C113 C114 122.5(3) . .
N104 C113 C114 109.6(4) . .
C129 C114 C115 121.2(4) . .
C129 C114 C113 131.5(4) . .
C115 C114 C113 107.3(3) . .
C132 C115 C114 121.8(4) . .
C132 C115 C116 132.8(4) . .
C114 C115 C116 105.4(4) . .
N108 C116 N104 128.1(3) . .
N108 C116 C115 122.6(4) . .
N104 C116 C115 109.1(3) . .
C118 C117 C102 118.9(4) . .
C117 C118 C119 121.3(4) . .
C120 C119 C118 120.6(4) . .
C119 C120 C103 118.0(4) . .
C122 C121 C106 117.1(4) . .
C121 C122 C123 121.8(4) . .
C124 C123 C122 120.8(4) . .
C107 C124 C123 117.9(4) . .
C126 C125 C110 117.9(5) . .
C125 C126 C127 121.6(5) . .
C128 C127 C126 121.1(4) . .
C127 C128 C111 117.7(5) . .
C130 C129 C114 117.4(4) . .
C129 C130 C131 121.3(4) . .
C132 C131 C130 121.2(5) . .
C115 C132 C131 117.1(5) . .
C133 N109 C136 109.0(3) . .
C133 N109 Mg2 124.3(2) . .
C136 N109 Mg2 124.3(2) . .
C140 N110 C137 108.5(3) . .
C140 N110 Mg2 124.4(2) . .
C137 N110 Mg2 123.6(2) . .
C144 N111 C141 107.9(3) . .
C144 N111 Mg2 126.2(2) . .
C141 N111 Mg2 125.9(3) . .
C145 N112 C148 108.8(3) . .
C145 N112 Mg2 125.9(2) . .
C148 N112 Mg2 124.9(2) . .
C136 N113 C137 122.9(3) . .
C141 N114 C140 123.2(3) . .
C144 N115 C145 123.4(3) . .
C148 N116 C133 123.1(3) . .
N116 C133 N109 127.6(3) . .
N116 C133 C134 122.5(3) . .
N109 C133 C134 109.8(3) . .
C149 C134 C135 120.4(3) . .
C149 C134 C133 134.2(4) . .
C135 C134 C133 105.4(3) . .
C134 C135 C152 120.9(4) . .
C134 C135 C136 107.3(3) . .
C152 C135 C136 131.8(4) . .
N113 C136 N109 128.6(3) . .
N113 C136 C135 122.8(3) . .
N109 C136 C135 108.5(3) . .
N113 C137 N110 128.2(3) . .
N113 C137 C138 122.8(3) . .
N110 C137 C138 109.0(3) . .
C153 C138 C139 121.1(4) . .
C153 C138 C137 132.4(4) . .
C139 C138 C137 106.5(3) . .
C156 C139 C138 121.4(4) . .
C156 C139 C140 132.8(4) . .
C138 C139 C140 105.8(3) . .
N114 C140 N110 126.9(4) . .
N114 C140 C139 122.6(3) . .
N110 C140 C139 110.2(3) . .
N114 C141 N111 127.9(3) . .
N114 C141 C142 122.6(4) . .
N111 C141 C142 109.4(3) . .
C143 C142 C157 121.3(4) . .
C143 C142 C141 106.7(3) . .
C157 C142 C141 131.8(4) . .
C160 C143 C142 121.3(4) . .
C160 C143 C144 132.1(4) . .
C142 C143 C144 106.5(3) . .
N115 C144 N111 127.8(3) . .
N115 C144 C143 122.4(3) . .
N111 C144 C143 109.6(3) . .
N115 C145 N112 128.5(3) . .
N115 C145 C146 122.0(3) . .
N112 C145 C146 109.3(3) . .
C161 C146 C147 121.6(4) . .
C161 C146 C145 131.9(3) . .
C147 C146 C145 106.5(3) . .
C164 C147 C146 121.1(3) . .
C164 C147 C148 132.7(3) . .
C146 C147 C148 105.9(3) . .
N116 C148 N112 128.0(3) . .
N116 C148 C147 122.5(3) . .
N112 C148 C147 109.4(3) . .
C134 C149 C150 119.1(4) . .
C149 C150 C151 120.6(4) . .
C152 C151 C150 121.2(4) . .
C151 C152 C135 117.9(4) . .
C138 C153 C154 117.1(4) . .
C155 C154 C153 121.4(4) . .
C156 C155 C154 121.5(4) . .
C155 C156 C139 117.5(4) . .
C158 C157 C142 117.2(4) . .
C157 C158 C159 121.4(4) . .
C158 C159 C160 122.0(4) . .
C143 C160 C159 116.8(4) . .
C146 C161 C162 117.5(4) . .
C161 C162 C163 121.0(4) . .
C164 C163 C162 121.1(4) . .
C147 C164 C163 117.7(4) . .
O2 Mg3 N202 109.55(13) . .
O2 Mg3 N204 107.87(13) . .
N202 Mg3 N204 142.47(13) . .
O2 Mg3 N203 111.02(13) . .
N202 Mg3 N203 84.41(13) . .
N204 Mg3 N203 84.88(13) . .
O2 Mg3 N201 103.37(12) . .
N202 Mg3 N201 84.53(13) . .
N204 Mg3 N201 84.35(13) . .
N203 Mg3 N201 145.61(13) . .
O2 Mg3 Mg4 23.23(8) . .
N202 Mg3 Mg4 122.30(10) . .
N204 Mg3 Mg4 93.89(9) . .
N203 Mg3 Mg4 91.85(9) . .
N201 Mg3 Mg4 121.41(10) . .
O2 Mg4 N212 107.27(13) . .
O2 Mg4 N210 109.37(13) . .
N212 Mg4 N210 143.29(12) . .
O2 Mg4 N209 105.19(12) . .
N212 Mg4 N209 83.69(12) . .
N210 Mg4 N209 84.71(12) . .
O2 Mg4 N211 111.21(12) . .
N212 Mg4 N211 84.67(12) . .
N210 Mg4 N211 84.35(12) . .
N209 Mg4 N211 143.59(12) . .
O2 Mg4 Mg3 23.40(8) . .
N212 Mg4 Mg3 112.97(9) . .
N210 Mg4 Mg3 101.69(9) . .
N209 Mg4 Mg3 127.49(9) . .
N211 Mg4 Mg3 88.76(9) . .
Mg4 O2 Mg3 133.37(14) . .
C204 N201 C201 108.0(3) . .
C204 N201 Mg3 125.6(3) . .
C201 N201 Mg3 124.6(2) . .
C208 N202 C205 108.3(3) . .
C208 N202 Mg3 126.3(2) . .
C205 N202 Mg3 125.1(3) . .
C212 N203 C209 107.6(3) . .
C212 N203 Mg3 126.0(3) . .
C209 N203 Mg3 125.9(2) . .
C216 N204 C213 108.2(3) . .
C216 N204 Mg3 124.6(2) . .
C213 N204 Mg3 125.5(3) . .
C205 N205 C204 123.0(3) . .
C209 N206 C208 123.2(4) . .
C213 N207 C212 123.6(3) . .
C216 N208 C201 123.6(4) . .
N208 C201 N201 127.1(3) . .
N208 C201 C202 123.7(4) . .
N201 C201 C202 109.2(3) . .
C203 C202 C217 119.6(4) . .
C203 C202 C201 107.2(4) . .
C217 C202 C201 133.2(4) . .
C220 C203 C202 121.9(4) . .
C220 C203 C204 132.9(4) . .
C202 C203 C204 105.1(3) . .
N205 C204 N201 126.7(4) . .
N205 C204 C203 122.6(3) . .
N201 C204 C203 110.5(3) . .
N205 C205 N202 128.8(3) . .
N205 C205 C206 121.4(3) . .
N202 C205 C206 109.7(3) . .
C221 C206 C207 121.0(4) . .
C221 C206 C205 132.7(4) . .
C207 C206 C205 106.3(3) . .
C224 C207 C206 120.8(3) . .
C224 C207 C208 133.1(4) . .
C206 C207 C208 106.0(3) . .
N206 C208 N202 127.6(3) . .
N206 C208 C207 122.6(4) . .
N202 C208 C207 109.7(3) . .
N206 C209 N203 126.7(4) . .
N206 C209 C210 123.0(4) . .
N203 C209 C210 109.9(3) . .
C225 C210 C211 120.9(4) . .
C225 C210 C209 133.3(4) . .
C211 C210 C209 105.8(4) . .
C210 C211 C228 121.3(4) . .
C210 C211 C212 106.5(3) . .
C228 C211 C212 132.2(4) . .
N207 C212 N203 127.9(4) . .
N207 C212 C211 122.0(3) . .
N203 C212 C211 110.1(3) . .
N207 C213 N204 127.6(4) . .
N207 C213 C214 122.7(3) . .
N204 C213 C214 109.6(4) . .
C229 C214 C215 121.7(4) . .
C229 C214 C213 131.4(4) . .
C215 C214 C213 106.9(3) . .
C232 C215 C214 121.5(4) . .
C232 C215 C216 132.7(4) . .
C214 C215 C216 105.8(3) . .
N208 C216 N204 127.8(3) . .
N208 C216 C215 122.6(4) . .
N204 C216 C215 109.5(3) . .
C218 C217 C202 118.2(4) . .
C219 C218 C217 121.7(4) . .
C218 C219 C220 120.2(4) . .
C203 C220 C219 118.5(4) . .
C222 C221 C206 118.5(4) . .
C221 C222 C223 119.9(4) . .
C224 C223 C222 122.7(4) . .
C207 C224 C223 117.1(4) . .
C210 C225 C226 118.0(4) . .
C227 C226 C225 121.7(4) . .
C226 C227 C228 120.9(4) . .
C227 C228 C211 117.0(4) . .
C230 C229 C214 116.5(4) . .
C229 C230 C231 122.2(4) . .
C232 C231 C230 120.9(4) . .
C215 C232 C231 117.1(4) . .
C233 N209 C236 108.3(3) . .
C233 N209 Mg4 125.9(2) . .
C236 N209 Mg4 125.0(2) . .
C240 N210 C237 108.7(3) . .
C240 N210 Mg4 126.0(2) . .
C237 N210 Mg4 124.3(2) . .
C244 N211 C241 107.9(3) . .
C244 N211 Mg4 125.0(3) . .
C241 N211 Mg4 127.0(3) . .
C245 N212 C248 107.8(3) . .
C245 N212 Mg4 124.1(3) . .
C248 N212 Mg4 125.2(2) . .
C237 N213 C236 123.5(3) . .
C240 N214 C241 122.8(3) . .
C244 N215 C245 122.3(3) . .
C248 N216 C233 122.6(3) . .
N216 C233 N209 128.2(3) . .
N216 C233 C234 122.2(3) . .
N209 C233 C234 109.6(3) . .
C235 C234 C249 120.6(3) . .
C235 C234 C233 105.9(3) . .
C249 C234 C233 133.4(4) . .
C234 C235 C252 121.1(4) . .
C234 C235 C236 106.9(3) . .
C252 C235 C236 132.0(4) . .
N213 C236 N209 127.3(3) . .
N213 C236 C235 123.5(3) . .
N209 C236 C235 109.2(3) . .
N213 C237 N210 127.9(3) . .
N213 C237 C238 122.4(3) . .
N210 C237 C238 109.3(3) . .
C253 C238 C239 119.5(4) . .
C253 C238 C237 133.9(3) . .
C239 C238 C237 106.5(3) . .
C256 C239 C238 121.7(4) . .
C256 C239 C240 132.5(3) . .
C238 C239 C240 105.7(3) . .
N214 C240 N210 128.4(3) . .
N214 C240 C239 121.7(3) . .
N210 C240 C239 109.7(3) . .
N214 C241 N211 127.7(3) . .
N214 C241 C242 121.4(3) . .
N211 C241 C242 110.7(3) . .
C257 C242 C243 120.8(4) . .
C257 C242 C241 132.9(4) . .
C243 C242 C241 105.8(3) . .
C260 C243 C242 121.6(4) . .
C260 C243 C244 132.0(4) . .
C242 C243 C244 106.0(3) . .
N215 C244 N211 128.8(3) . .
N215 C244 C243 121.4(3) . .
N211 C244 C243 109.6(3) . .
N215 C245 N212 127.5(4) . .
N215 C245 C246 122.9(3) . .
N212 C245 C246 109.5(3) . .
C261 C246 C247 121.0(4) . .
C261 C246 C245 131.9(4) . .
C247 C246 C245 107.0(3) . .
C264 C247 C246 121.6(4) . .
C264 C247 C248 133.1(4) . .
C246 C247 C248 105.4(3) . .
N216 C248 N212 127.5(3) . .
N216 C248 C247 122.5(3) . .
N212 C248 C247 110.1(3) . .
C251 C249 C234 118.0(4) . .
C251 C250 C252 120.7(4) . .
C249 C251 C250 121.5(4) . .
C235 C252 C250 118.0(4) . .
C254 C253 C238 118.8(4) . .
C253 C254 C255 121.3(4) . .
C256 C255 C254 120.2(4) . .
C255 C256 C239 118.5(4) . .
C258 C257 C242 117.8(4) . .
C259 C258 C257 120.4(4) . .
C260 C259 C258 122.3(4) . .
C243 C260 C259 117.0(4) . .
C246 C261 C262 117.1(4) . .
C261 C262 C263 121.9(4) . .
C264 C263 C262 120.5(4) . .
C247 C264 C263 117.8(4) . .
C306 C301 C302 109.4(3) . .
C306 C301 C305 109.1(3) . .
C302 C301 C305 100.0(3) . .
C306 C301 C301 113.6(4) . 3_655
C302 C301 C301 112.4(4) . 3_655
C305 C301 C301 111.5(4) . 3_655
C315 C302 C303 118.8(3) . .
C315 C302 C301 123.9(3) . .
C303 C302 C301 110.7(3) . .
C331 C303 C302 122.2(4) . .
C331 C303 C304 119.3(4) . .
C302 C303 C304 108.1(3) . .
C336 C304 C305 121.8(4) . .
C336 C304 C303 119.6(3) . .
C305 C304 C303 108.5(3) . .
C316 C305 C304 119.3(4) . .
C316 C305 C301 123.9(3) . .
C304 C305 C301 109.8(3) . .
C310 C306 C307 107.0(4) . .
C310 C306 C301 121.9(3) . .
C307 C306 C301 122.3(3) . .
C320 C307 C306 122.9(3) . .
C320 C307 C308 119.0(4) . .
C306 C307 C308 109.5(3) . .
C321 C308 C309 119.9(4) . .
C321 C308 C307 121.1(4) . .
C309 C308 C307 107.4(3) . .
C326 C309 C308 120.9(4) . .
C326 C309 C310 121.1(4) . .
C308 C309 C310 106.5(3) . .
C311 C310 C306 123.8(4) . .
C311 C310 C309 117.7(4) . .
C306 C310 C309 109.4(4) . .
C310 C311 C312 121.0(4) . .
C310 C311 C315 116.9(3) . .
C312 C311 C315 106.8(3) . .
C330 C312 C311 120.7(4) . .
C330 C312 C313 119.1(4) . .
C311 C312 C313 108.9(3) . .
C346 C313 C314 121.3(4) . .
C346 C313 C312 120.2(4) . .
C314 C313 C312 107.2(3) . .
C332 C314 C313 119.6(4) . .
C332 C314 C315 120.4(4) . .
C313 C314 C315 109.0(4) . .
C302 C315 C314 120.0(4) . .
C302 C315 C311 120.8(3) . .
C314 C315 C311 108.1(3) . .
C305 C316 C320 121.7(3) . .
C305 C316 C317 120.3(3) . .
C320 C316 C317 107.6(3) . .
C340 C317 C318 119.8(4) . .
C340 C317 C316 120.6(4) . .
C318 C317 C316 108.7(3) . .
C341 C318 C317 120.9(4) . .
C341 C318 C319 120.3(4) . .
C317 C318 C319 107.2(4) . .
C322 C319 C320 122.2(4) . .
C322 C319 C318 118.3(4) . .
C320 C319 C318 108.8(4) . .
C307 C320 C319 119.2(4) . .
C307 C320 C316 117.0(4) . .
C319 C320 C316 107.5(3) . .
C308 C321 C325 120.0(4) . .
C308 C321 C322 120.3(4) . .
C325 C321 C322 108.1(4) . .
C319 C322 C323 120.8(4) . .
C319 C322 C321 117.9(4) . .
C323 C322 C321 107.9(4) . .
C345 C323 C322 121.4(4) . .
C345 C323 C324 118.6(4) . .
C322 C323 C324 109.4(4) . .
C356 C324 C323 120.6(4) . .
C356 C324 C325 120.2(4) . .
C323 C324 C325 106.6(3) . .
C327 C325 C321 120.7(4) . .
C327 C325 C324 118.8(4) . .
C321 C325 C324 108.0(4) . .
C309 C326 C330 121.0(4) . .
C309 C326 C327 119.4(4) . .
C330 C326 C327 107.7(4) . .
C325 C327 C328 121.3(4) . .
C325 C327 C326 119.0(4) . .
C328 C327 C326 107.4(4) . .
C360 C328 C327 120.0(4) . .
C360 C328 C329 120.3(4) . .
C327 C328 C329 108.0(4) . .
C347 C329 C330 121.5(4) . .
C347 C329 C328 118.5(4) . .
C330 C329 C328 108.2(4) . .
C312 C330 C329 119.8(4) . .
C312 C330 C326 118.3(4) . .
C329 C330 C326 108.7(4) . .
C303 C331 C332 118.3(4) . .
C303 C331 C335 120.3(4) . .
C332 C331 C335 109.7(4) . .
C314 C332 C331 120.2(4) . .
C314 C332 C333 120.2(4) . .
C331 C332 C333 107.4(4) . .
C350 C333 C334 119.7(4) . .
C350 C333 C332 120.0(4) . .
C334 C333 C332 108.3(4) . .
C352 C334 C333 121.1(4) . .
C352 C334 C335 119.2(4) . .
C333 C334 C335 107.9(4) . .
C337 C335 C331 120.7(4) . .
C337 C335 C334 120.5(4) . .
C331 C335 C334 106.7(4) . .
C304 C336 C337 120.9(4) . .
C304 C336 C340 119.3(4) . .
C337 C336 C340 107.7(4) . .
C335 C337 C336 119.2(4) . .
C335 C337 C338 120.0(4) . .
C336 C337 C338 108.2(4) . .
C351 C338 C339 120.6(4) . .
C351 C338 C337 119.9(4) . .
C339 C338 C337 107.9(4) . .
C342 C339 C338 120.6(4) . .
C342 C339 C340 118.8(4) . .
C338 C339 C340 108.2(4) . .
C317 C340 C336 118.6(3) . .
C317 C340 C339 120.5(4) . .
C336 C340 C339 108.0(4) . .
C318 C341 C345 120.4(4) . .
C318 C341 C342 119.1(4) . .
C345 C341 C342 108.9(4) . .
C339 C342 C343 118.9(4) . .
C339 C342 C341 120.9(4) . .
C343 C342 C341 107.7(4) . .
C355 C343 C342 121.1(4) . .
C355 C343 C344 119.2(4) . .
C342 C343 C344 107.9(4) . .
C357 C344 C343 120.5(4) . .
C357 C344 C345 120.1(4) . .
C343 C344 C345 108.2(4) . .
C323 C345 C341 118.6(4) . .
C323 C345 C344 120.3(4) . .
C341 C345 C344 107.3(3) . .
C313 C346 C347 121.1(4) . .
C313 C346 C350 119.2(4) . .
C347 C346 C350 107.6(4) . .
C329 C347 C346 118.3(4) . .
C329 C347 C348 119.7(4) . .
C346 C347 C348 108.6(4) . .
C359 C348 C347 121.0(4) . .
C359 C348 C349 120.5(4) . .
C347 C348 C349 107.6(4) . .
C353 C349 C350 120.2(4) . .
C353 C349 C348 119.2(4) . .
C350 C349 C348 107.5(4) . .
C333 C350 C349 119.8(4) . .
C333 C350 C346 119.7(4) . .
C349 C350 C346 108.6(4) . .
C338 C351 C355 120.0(4) . .
C338 C351 C352 120.2(4) . .
C355 C351 C352 107.1(4) . .
C334 C352 C353 118.9(4) . .
C334 C352 C351 120.2(4) . .
C353 C352 C351 108.5(4) . .
C349 C353 C352 120.3(4) . .
C349 C353 C354 120.5(4) . .
C352 C353 C354 107.6(4) . .
C358 C354 C355 119.1(4) . .
C358 C354 C353 119.5(4) . .
C355 C354 C353 108.5(4) . .
C343 C355 C354 120.9(4) . .
C343 C355 C351 118.8(4) . .
C354 C355 C351 108.3(4) . .
C324 C356 C357 120.7(4) . .
C324 C356 C360 120.6(4) . .
C357 C356 C360 107.4(4) . .
C344 C357 C358 120.3(4) . .
C344 C357 C356 119.7(4) . .
C358 C357 C356 107.8(4) . .
C354 C358 C359 120.1(4) . .
C354 C358 C357 120.1(4) . .
C359 C358 C357 108.4(4) . .
C348 C359 C360 119.3(4) . .
C348 C359 C358 120.2(4) . .
C360 C359 C358 108.2(4) . .
C328 C360 C359 121.2(4) . .
C328 C360 C356 119.2(4) . .
C359 C360 C356 108.2(4) . .
C406 C401 C405 109.5(3) . .
C406 C401 C402 109.3(3) . .
C405 C401 C402 99.8(3) . .
C406 C401 C401 114.3(4) . 3_566
C405 C401 C401 112.2(3) . 3_566
C402 C401 C401 110.7(4) . 3_566
C420 C402 C403 118.5(4) . .
C420 C402 C401 123.3(3) . .
C403 C402 C401 110.3(3) . .
C421 C403 C402 121.0(3) . .
C421 C403 C404 121.3(4) . .
C402 C403 C404 108.0(3) . .
C426 C404 C405 121.4(4) . .
C426 C404 C403 119.6(4) . .
C405 C404 C403 108.5(3) . .
C411 C405 C404 119.2(3) . .
C411 C405 C401 123.4(3) . .
C404 C405 C401 110.8(3) . .
C407 C406 C410 107.7(3) . .
C407 C406 C401 122.1(3) . .
C410 C406 C401 122.0(3) . .
C415 C407 C406 123.0(3) . .
C415 C407 C408 118.7(3) . .
C406 C407 C408 109.6(3) . .
C431 C408 C409 120.3(4) . .
C431 C408 C407 121.0(4) . .
C409 C408 C407 106.8(3) . .
C436 C409 C408 121.0(4) . .
C436 C409 C410 120.8(4) . .
C408 C409 C410 106.6(3) . .
C416 C410 C406 123.8(3) . .
C416 C410 C409 118.0(3) . .
C406 C410 C409 109.1(3) . .
C405 C411 C412 120.0(4) . .
C405 C411 C415 121.7(3) . .
C412 C411 C415 107.3(3) . .
C430 C412 C413 120.7(4) . .
C430 C412 C411 120.2(4) . .
C413 C412 C411 107.7(4) . .
C446 C413 C414 120.8(4) . .
C446 C413 C412 119.5(4) . .
C414 C413 C412 108.3(4) . .
C432 C414 C415 121.0(4) . .
C432 C414 C413 119.4(4) . .
C415 C414 C413 108.8(4) . .
C407 C415 C414 119.6(4) . .
C407 C415 C411 117.0(3) . .
C414 C415 C411 107.9(3) . .
C410 C416 C417 119.8(3) . .
C410 C416 C420 116.8(3) . .
C417 C416 C420 107.8(3) . .
C440 C417 C416 121.8(4) . .
C440 C417 C418 120.2(4) . .
C416 C417 C418 108.0(3) . .
C441 C418 C419 120.5(4) . .
C441 C418 C417 119.2(4) . .
C419 C418 C417 108.6(3) . .
C422 C419 C418 120.2(4) . .
C422 C419 C420 120.3(3) . .
C418 C419 C420 108.0(3) . .
C402 C420 C419 120.6(3) . .
C402 C420 C416 121.7(4) . .
C419 C420 C416 107.6(3) . .
C403 C421 C422 120.4(4) . .
C403 C421 C425 118.4(4) . .
C422 C421 C425 107.7(3) . .
C419 C422 C421 119.0(4) . .
C419 C422 C423 119.2(4) . .
C421 C422 C423 109.4(3) . .
C445 C423 C422 120.8(4) . .
C445 C423 C424 120.4(4) . .
C422 C423 C424 106.9(3) . .
C451 C424 C425 119.9(4) . .
C451 C424 C423 119.3(4) . .
C425 C424 C423 108.5(3) . .
C427 C425 C424 120.6(4) . .
C427 C425 C421 120.8(4) . .
C424 C425 C421 107.5(3) . .
C404 C426 C430 119.8(4) . .
C404 C426 C427 119.5(4) . .
C430 C426 C427 108.0(4) . .
C425 C427 C428 119.5(4) . .
C425 C427 C426 120.4(4) . .
C428 C427 C426 107.7(4) . .
C455 C428 C427 120.5(4) . .
C455 C428 C429 120.3(4) . .
C427 C428 C429 107.9(4) . .
C447 C429 C428 119.5(4) . .
C447 C429 C430 119.8(4) . .
C428 C429 C430 108.2(4) . .
C412 C430 C426 119.4(4) . .
C412 C430 C429 119.8(4) . .
C426 C430 C429 108.3(4) . .
C408 C431 C432 120.5(4) . .
C408 C431 C435 119.1(4) . .
C432 C431 C435 108.5(4) . .
C414 C432 C431 119.1(4) . .
C414 C432 C433 119.9(4) . .
C431 C432 C433 108.4(4) . .
C450 C433 C432 120.7(4) . .
C450 C433 C434 119.9(4) . .
C432 C433 C434 108.3(4) . .
C456 C434 C435 119.3(4) . .
C456 C434 C433 119.8(4) . .
C435 C434 C433 108.3(4) . .
C437 C435 C434 121.0(4) . .
C437 C435 C431 120.0(4) . .
C434 C435 C431 106.6(4) . .
C409 C436 C440 120.6(4) . .
C409 C436 C437 118.9(4) . .
C440 C436 C437 108.9(4) . .
C435 C437 C436 120.8(4) . .
C435 C437 C438 120.4(4) . .
C436 C437 C438 106.8(4) . .
C460 C438 C439 120.1(4) . .
C460 C438 C437 119.5(4) . .
C439 C438 C437 108.0(4) . .
C442 C439 C440 121.1(4) . .
C442 C439 C438 119.6(4) . .
C440 C439 C438 107.6(4) . .
C417 C440 C436 118.8(4) . .
C417 C440 C439 119.4(4) . .
C436 C440 C439 108.6(4) . .
C418 C441 C442 120.4(4) . .
C418 C441 C445 119.1(4) . .
C442 C441 C445 109.2(3) . .
C439 C442 C441 119.7(4) . .
C439 C442 C443 119.6(4) . .
C441 C442 C443 107.4(3) . .
C459 C443 C442 121.0(4) . .
C459 C443 C444 119.7(4) . .
C442 C443 C444 108.3(3) . .
C452 C444 C443 119.7(4) . .
C452 C444 C445 120.3(3) . .
C443 C444 C445 107.6(3) . .
C423 C445 C441 120.2(4) . .
C423 C445 C444 119.9(4) . .
C441 C445 C444 107.4(3) . .
C413 C446 C447 120.3(4) . .
C413 C446 C450 119.2(4) . .
C447 C446 C450 108.2(4) . .
C429 C447 C446 119.8(4) . .
C429 C447 C448 120.1(4) . .
C446 C447 C448 108.5(4) . .
C454 C448 C449 119.7(4) . .
C454 C448 C447 119.5(4) . .
C449 C448 C447 107.7(4) . .
C457 C449 C448 120.2(4) . .
C457 C449 C450 119.6(4) . .
C448 C449 C450 108.4(4) . .
C433 C450 C449 120.2(4) . .
C433 C450 C446 120.0(4) . .
C449 C450 C446 107.2(4) . .
C424 C451 C452 120.9(4) . .
C424 C451 C455 119.9(4) . .
C452 C451 C455 107.6(3) . .
C444 C452 C453 120.8(4) . .
C444 C452 C451 119.2(3) . .
C453 C452 C451 108.4(3) . .
C458 C453 C452 119.7(4) . .
C458 C453 C454 118.9(4) . .
C452 C453 C454 107.7(3) . .
C448 C454 C455 120.4(4) . .
C448 C454 C453 120.7(4) . .
C455 C454 C453 108.2(4) . .
C428 C455 C454 120.2(4) . .
C428 C455 C451 119.6(4) . .
C454 C455 C451 108.1(3) . .
C434 C456 C457 120.4(4) . .
C434 C456 C460 119.5(4) . .
C457 C456 C460 107.5(4) . .
C449 C457 C456 120.1(4) . .
C449 C457 C458 118.9(4) . .
C456 C457 C458 109.1(4) . .
C453 C458 C457 121.5(4) . .
C453 C458 C459 119.4(4) . .
C457 C458 C459 108.0(4) . .
C443 C459 C460 119.3(4) . .
C443 C459 C458 120.7(4) . .
C460 C459 C458 107.6(4) . .
C438 C460 C459 120.4(4) . .
C438 C460 C456 120.2(4) . .
C459 C460 C456 107.9(3) . .
C51 N51 C52 110.3(3) . .
C51 N51 C55 111.7(3) . .
C52 N51 C55 112.3(3) . .
C57 N52 C56 109.1(3) . .
C57 N52 C54 111.5(2) . .
C56 N52 C54 108.6(2) . .
C57 N52 C53 109.6(2) . .
C56 N52 C53 108.9(2) . .
C54 N52 C53 109.2(3) . .
N51 C51 C54 109.9(3) . .
N51 C52 C53 110.5(3) . .
C52 C53 N52 112.9(3) . .
N52 C54 C51 112.2(3) . .
C61 N61 C62 110.8(3) . .
C61 N61 C65 112.0(3) . .
C62 N61 C65 112.7(3) . .
C67 N62 C66 109.3(3) . .
C67 N62 C64 111.6(3) . .
C66 N62 C64 108.9(2) . .
C67 N62 C63 109.0(2) . .
C66 N62 C63 109.1(3) . .
C64 N62 C63 108.9(3) . .
N61 C61 C64 110.1(3) . .
N61 C62 C63 110.4(3) . .
C62 C63 N62 112.3(3) . .
N62 C64 C61 112.0(3) . .
C601 N601 C602 111.1(3) . .
C601 N601 C605 111.4(3) . .
C602 N601 C605 112.2(3) . .
C607 N602 C606 109.3(3) . .
C607 N602 C604 111.6(3) . .
C606 N602 C604 108.9(3) . .
C607 N602 C603 109.3(3) . .
C606 N602 C603 109.1(3) . .
C604 N602 C603 108.6(3) . .
N601 C601 C604 110.4(3) . .
N601 C602 C603 110.9(3) . .
C602 C603 N602 112.3(3) . .
N602 C604 C601 111.9(3) . .
C71 N71 C72 111.1(3) . .
C71 N71 C75 111.6(3) . .
C72 N71 C75 112.1(3) . .
C77 N72 C76 109.2(3) . .
C77 N72 C74 111.8(3) . .
C76 N72 C74 108.8(2) . .
C77 N72 C73 109.3(2) . .
C76 N72 C73 109.1(3) . .
C74 N72 C73 108.6(3) . .
N71 C71 C74 110.3(3) . .
N71 C72 C73 111.3(3) . .
C72 C73 N72 112.5(3) . .
N72 C74 C71 112.1(3) . .
C701 N701 C702 110.9(3) . .
C701 N701 C705 111.8(3) . .
C702 N701 C705 112.4(3) . .
C707 N702 C706 109.3(3) . .
C707 N702 C704 111.6(3) . .
C706 N702 C704 108.8(3) . .
C707 N702 C703 109.3(3) . .
C706 N702 C703 108.9(3) . .
C704 N702 C703 108.9(3) . .
N701 C701 C704 110.2(3) . .
N701 C702 C703 110.6(3) . .
C702 C703 N702 112.4(3) . .
N702 C704 C701 112.0(3) . .
C81 N81 C82 111.0(3) . .
C81 N81 C85 111.2(3) . .
C82 N81 C85 111.9(3) . .
C87 N82 C86 109.4(3) . .
C87 N82 C84 111.6(3) . .
C86 N82 C84 109.0(3) . .
C87 N82 C83 109.2(2) . .
C86 N82 C83 108.9(3) . .
C84 N82 C83 108.7(3) . .
N81 C81 C84 110.9(3) . .
N81 C82 C83 110.7(3) . .
C82 C83 N82 112.1(3) . .
N82 C84 C81 112.1(3) . .
C801 N801 C802 111.5(3) . .
C801 N801 C805 111.5(3) . .
C802 N801 C805 112.0(3) . .
C807 N802 C806 109.5(3) . .
C807 N802 C804 111.5(3) . .
C806 N802 C804 109.1(3) . .
C807 N802 C803 109.2(3) . .
C806 N802 C803 109.1(3) . .
C804 N802 C803 108.4(3) . .
N801 C801 C804 110.7(3) . .
N801 C802 C803 111.0(3) . .
C802 C803 N802 112.0(3) . .
N802 C804 C801 111.6(3) . .
N1S C1S C2S 178.7(5) . .
C3S C2S C7S 120.5(5) . .
C3S C2S C1S 121.0(4) . .
C7S C2S C1S 118.5(4) . .
C2S C3S C4S 120.4(5) . .
C3S C4S C5S 120.6(5) . .
C6S C5S C4S 117.9(5) . .
C7S C6S C5S 121.5(5) . .
C6S C7S C2S 119.0(5) . .
N11S C11S C12S 177.1(6) . .
C17S C12S C13S 120.9(4) . .
C17S C12S C11S 119.9(4) . .
C13S C12S C11S 119.1(4) . .
C14S C13S C12S 119.3(4) . .
C15S C14S C13S 120.2(4) . .
C14S C15S C16S 121.1(4) . .
C15S C16S C17S 119.4(4) . .
C12S C17S C16S 119.2(4) . .
N21S C21S C22S 178.4(6) . .
C23S C22S C27S 120.3(5) . .
C23S C22S C21S 120.5(5) . .
C27S C22S C21S 119.2(5) . .
C22S C23S C24S 118.9(5) . .
C25S C24S C23S 120.9(5) . .
C26S C25S C24S 119.6(6) . .
C25S C26S C27S 120.6(6) . .
C26S C27S C22S 119.6(6) . .
C32S C31S C36S 120.0 . .
C32S C31S Cl1S 122.16(17) . .
C36S C31S Cl1S 117.82(17) . .
C31S C32S C33S 120.0 . .
C31S C32S Cl2S 121.13(17) . .
C33S C32S Cl2S 118.87(17) . .
C32S C33S C34S 120.0 . .
C33S C34S C35S 120.0 . .
C36S C35S C34S 120.0 . .
C35S C36S C31S 120.0 . .
C42S C41S C46S 120.0 . .
C42S C41S Cl3S 122.12(19) . .
C46S C41S Cl3S 117.87(19) . .
C41S C42S C43S 120.0 . .
C41S C42S Cl4S 120.96(19) . .
C43S C42S Cl4S 118.98(19) . .
C42S C43S C44S 120.0 . .
C45S C44S C43S 120.0 . .
C44S C45S C46S 120.0 . .
C45S C46S C41S 120.0 . .
C44S Cl5S C43S 55.5(14) 3_665 3_665
C44S Cl5S C51S 93.0(18) 3_665 .
C43S Cl5S C51S 148.3(8) 3_665 .
C44S Cl5S C45S 36.6(10) 3_665 3_665
C43S Cl5S C45S 90.1(8) 3_665 3_665
C51S Cl5S C45S 60.0(5) . 3_665
C46S Cl6S C45S 61.4(7) 3_665 3_665
C46S Cl6S C52S 122.9(9) 3_665 .
C45S Cl6S C52S 61.7(7) 3_665 .
C52S C51S C56S 120.0 . .
C52S C51S Cl5S 121.95(19) . .
C56S C51S Cl5S 118.05(19) . .
C52S C51S C45S 61.5(5) . 3_665
C56S C51S C45S 175.0(5) . 3_665
Cl5S C51S C45S 60.6(5) . 3_665
C52S C51S C44S 106.5(5) . 3_665
C56S C51S C44S 133.1(5) . 3_665
Cl5S C51S C44S 16.5(6) . 3_665
C45S C51S C44S 45.0(4) 3_665 3_665
C51S C52S C53S 120.0 . .
C51S C52S C45S 70.6(6) . 3_665
C53S C52S C45S 168.3(5) . 3_665
C51S C52S Cl6S 120.66(19) . .
C53S C52S Cl6S 119.31(19) . .
C45S C52S Cl6S 50.2(6) 3_665 .
C52S C53S C54S 120.0 . .
C53S C54S C55S 120.0 . .
C56S C55S C54S 120.0 . .
C55S C56S C51S 120.0 . .
C62S C61S C66S 120.0 . .
C62S C61S Cl7S 121.23(19) . .
C66S C61S Cl7S 118.76(19) . .
C61S C62S C63S 120.0 . .
C61S C62S Cl8S 120.02(19) . .
C63S C62S Cl8S 119.90(19) . .
C62S C63S C64S 120.0 . .
C65S C64S C63S 120.0 . .
C64S C65S C66S 120.0 . .
C65S C66S C61S 120.0 . .
C72S C71S C76S 120.0 . .
C72S C71S Cl9S 122.99(19) . .
C76S C71S Cl9S 117.01(19) . .
C71S C72S C73S 120.0 . .
C71S C72S Cl10 121.78(19) . .
C73S C72S Cl10 118.19(19) . .
C72S C73S C74S 120.0 . .
C75S C74S C73S 120.0 . .
C76S C75S C74S 120.0 . .
C75S C76S C71S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.943(3) .
Mg1 N104 2.065(3) .
Mg1 N102 2.076(3) .
Mg1 N103 2.077(3) .
Mg1 N101 2.081(3) .
Mg1 Mg2 3.5870(16) .
Mg2 O1 1.936(3) .
Mg2 N112 2.078(3) .
Mg2 N111 2.087(3) .
Mg2 N110 2.091(3) .
Mg2 N109 2.093(3) .
N101 C104 1.365(5) .
N101 C101 1.371(5) .
N102 C108 1.347(5) .
N102 C105 1.373(5) .
N103 C109 1.363(5) .
N103 C112 1.366(5) .
N104 C113 1.365(5) .
N104 C116 1.372(5) .
N105 C105 1.339(5) .
N105 C104 1.342(5) .
N106 C109 1.332(5) .
N106 C108 1.348(5) .
N107 C113 1.338(5) .
N107 C112 1.341(6) .
N108 C101 1.343(5) .
N108 C116 1.345(5) .
C101 C102 1.453(5) .
C102 C117 1.392(6) .
C102 C103 1.400(5) .
C103 C120 1.386(5) .
C103 C104 1.461(5) .
C105 C106 1.462(6) .
C106 C107 1.395(6) .
C106 C121 1.400(6) .
C107 C124 1.387(6) .
C107 C108 1.466(6) .
C109 C110 1.466(6) .
C110 C125 1.388(7) .
C110 C111 1.392(7) .
C111 C128 1.408(6) .
C111 C112 1.455(6) .
C113 C114 1.447(6) .
C114 C129 1.391(5) .
C114 C115 1.400(6) .
C115 C132 1.376(6) .
C115 C116 1.474(5) .
C117 C118 1.383(6) .
C118 C119 1.394(6) .
C119 C120 1.383(6) .
C121 C122 1.380(6) .
C122 C123 1.401(7) .
C123 C124 1.389(6) .
C125 C126 1.385(7) .
C126 C127 1.389(8) .
C127 C128 1.378(7) .
C129 C130 1.377(7) .
C130 C131 1.408(7) .
C131 C132 1.397(6) .
N109 C133 1.367(5) .
N109 C136 1.368(5) .
N110 C140 1.364(5) .
N110 C137 1.366(5) .
N111 C144 1.374(5) .
N111 C141 1.377(5) .
N112 C145 1.357(4) .
N112 C148 1.375(4) .
N113 C136 1.317(5) .
N113 C137 1.337(5) .
N114 C141 1.327(5) .
N114 C140 1.345(5) .
N115 C144 1.329(5) .
N115 C145 1.336(5) .
N116 C148 1.332(4) .
N116 C133 1.338(5) .
C133 C134 1.464(5) .
C134 C149 1.384(5) .
C134 C135 1.402(5) .
C135 C152 1.405(5) .
C135 C136 1.465(5) .
C137 C138 1.470(5) .
C138 C153 1.389(5) .
C138 C139 1.404(5) .
C139 C156 1.388(6) .
C139 C140 1.454(5) .
C141 C142 1.460(5) .
C142 C143 1.392(6) .
C142 C157 1.397(5) .
C143 C160 1.390(5) .
C143 C144 1.460(5) .
C145 C146 1.473(5) .
C146 C161 1.378(5) .
C146 C147 1.402(5) .
C147 C164 1.383(5) .
C147 C148 1.466(5) .
C149 C150 1.385(6) .
C150 C151 1.402(6) .
C151 C152 1.385(6) .
C153 C154 1.401(6) .
C154 C155 1.393(6) .
C155 C156 1.384(7) .
C157 C158 1.379(6) .
C158 C159 1.383(6) .
C159 C160 1.391(6) .
C161 C162 1.389(6) .
C162 C163 1.407(6) .
C163 C164 1.384(6) .
Mg3 O2 1.955(3) .
Mg3 N202 2.068(3) .
Mg3 N204 2.073(3) .
Mg3 N203 2.081(3) .
Mg3 N201 2.097(3) .
Mg3 Mg4 3.5796(16) .
Mg4 O2 1.942(3) .
Mg4 N212 2.072(3) .
Mg4 N210 2.089(3) .
Mg4 N209 2.092(3) .
Mg4 N211 2.093(3) .
N201 C204 1.357(5) .
N201 C201 1.373(5) .
N202 C208 1.372(5) .
N202 C205 1.379(5) .
N203 C212 1.362(5) .
N203 C209 1.371(5) .
N204 C216 1.368(5) .
N204 C213 1.382(5) .
N205 C205 1.338(5) .
N205 C204 1.338(5) .
N206 C209 1.337(5) .
N206 C208 1.348(5) .
N207 C213 1.326(5) .
N207 C212 1.339(5) .
N208 C216 1.338(5) .
N208 C201 1.339(5) .
C201 C202 1.456(5) .
C202 C203 1.396(6) .
C202 C217 1.397(6) .
C203 C220 1.382(6) .
C203 C204 1.464(6) .
C205 C206 1.444(5) .
C206 C221 1.392(5) .
C206 C207 1.423(6) .
C207 C224 1.390(6) .
C207 C208 1.453(5) .
C209 C210 1.468(5) .
C210 C225 1.377(6) .
C210 C211 1.392(6) .
C211 C228 1.404(5) .
C211 C212 1.461(6) .
C213 C214 1.447(6) .
C214 C229 1.388(5) .
C214 C215 1.407(6) .
C215 C232 1.377(6) .
C215 C216 1.472(5) .
C217 C218 1.393(6) .
C218 C219 1.387(7) .
C219 C220 1.387(6) .
C221 C222 1.383(6) .
C222 C223 1.410(6) .
C223 C224 1.391(6) .
C225 C226 1.386(6) .
C226 C227 1.384(6) .
C227 C228 1.393(6) .
C229 C230 1.383(6) .
C230 C231 1.402(7) .
C231 C232 1.396(6) .
N209 C233 1.360(5) .
N209 C236 1.373(5) .
N210 C240 1.363(5) .
N210 C237 1.368(5) .
N211 C244 1.358(5) .
N211 C241 1.366(5) .
N212 C245 1.367(5) .
N212 C248 1.382(5) .
N213 C237 1.334(5) .
N213 C236 1.351(5) .
N214 C240 1.328(5) .
N214 C241 1.347(5) .
N215 C244 1.333(5) .
N215 C245 1.334(5) .
N216 C248 1.326(5) .
N216 C233 1.340(5) .
C233 C234 1.468(5) .
C234 C235 1.391(5) .
C234 C249 1.407(5) .
C235 C252 1.395(5) .
C235 C236 1.455(5) .
C237 C238 1.459(5) .
C238 C253 1.386(5) .
C238 C239 1.409(5) .
C239 C256 1.386(5) .
C239 C240 1.465(5) .
C241 C242 1.453(5) .
C242 C257 1.391(5) .
C242 C243 1.399(5) .
C243 C260 1.382(5) .
C243 C244 1.479(5) .
C245 C246 1.461(5) .
C246 C261 1.385(6) .
C246 C247 1.406(5) .
C247 C264 1.379(5) .
C247 C248 1.462(5) .
C249 C251 1.387(6) .
C250 C251 1.389(6) .
C250 C252 1.403(6) .
C253 C254 1.385(6) .
C254 C255 1.408(6) .
C255 C256 1.379(6) .
C257 C258 1.390(6) .
C258 C259 1.390(6) .
C259 C260 1.384(6) .
C261 C262 1.393(6) .
C262 C263 1.398(6) .
C263 C264 1.391(6) .
C301 C306 1.518(6) .
C301 C302 1.524(5) .
C301 C305 1.548(5) .
C301 C301 1.604(8) 3_655
C302 C315 1.399(5) .
C302 C303 1.433(5) .
C303 C331 1.399(6) .
C303 C304 1.454(6) .
C304 C336 1.395(6) .
C304 C305 1.430(5) .
C305 C316 1.365(6) .
C306 C310 1.417(5) .
C306 C307 1.422(6) .
C307 C320 1.413(5) .
C307 C308 1.441(5) .
C308 C321 1.385(6) .
C308 C309 1.438(6) .
C309 C326 1.383(6) .
C309 C310 1.459(6) .
C310 C311 1.407(5) .
C311 C312 1.438(6) .
C311 C315 1.460(6) .
C312 C330 1.408(6) .
C312 C313 1.462(6) .
C313 C346 1.390(6) .
C313 C314 1.425(6) .
C314 C332 1.394(6) .
C314 C315 1.442(5) .
C316 C320 1.460(6) .
C316 C317 1.463(5) .
C317 C340 1.396(6) .
C317 C318 1.425(6) .
C318 C341 1.396(6) .
C318 C319 1.475(6) .
C319 C322 1.396(6) .
C319 C320 1.431(6) .
C321 C325 1.443(6) .
C321 C322 1.460(6) .
C322 C323 1.420(6) .
C323 C345 1.411(6) .
C323 C324 1.460(6) .
C324 C356 1.375(6) .
C324 C325 1.465(6) .
C325 C327 1.388(6) .
C326 C330 1.448(6) .
C326 C327 1.473(6) .
C327 C328 1.446(6) .
C328 C360 1.387(6) .
C328 C329 1.464(6) .
C329 C347 1.416(6) .
C329 C330 1.430(6) .
C331 C332 1.444(6) .
C331 C335 1.445(6) .
C332 C333 1.454(6) .
C333 C350 1.385(6) .
C333 C334 1.450(7) .
C334 C352 1.387(6) .
C334 C335 1.475(6) .
C335 C337 1.385(6) .
C336 C337 1.446(6) .
C336 C340 1.453(6) .
C337 C338 1.462(6) .
C338 C351 1.385(6) .
C338 C339 1.436(6) .
C339 C342 1.387(6) .
C339 C340 1.459(6) .
C341 C345 1.443(6) .
C341 C342 1.453(6) .
C342 C343 1.450(6) .
C343 C355 1.399(6) .
C343 C344 1.453(6) .
C344 C357 1.379(6) .
C344 C345 1.461(6) .
C346 C347 1.437(6) .
C346 C350 1.464(6) .
C347 C348 1.459(6) .
C348 C359 1.381(6) .
C348 C349 1.465(7) .
C349 C353 1.396(7) .
C349 C350 1.443(6) .
C351 C355 1.450(6) .
C351 C352 1.471(7) .
C352 C353 1.444(6) .
C353 C354 1.455(7) .
C354 C358 1.404(6) .
C354 C355 1.450(6) .
C356 C357 1.461(6) .
C356 C360 1.468(6) .
C357 C358 1.452(6) .
C358 C359 1.452(7) .
C359 C360 1.443(6) .
C401 C406 1.524(5) .
C401 C405 1.531(5) .
C401 C402 1.552(5) .
C401 C401 1.589(7) 3_566
C402 C420 1.385(5) .
C402 C403 1.436(5) .
C403 C421 1.399(6) .
C403 C404 1.461(5) .
C404 C426 1.392(5) .
C404 C405 1.429(5) .
C405 C411 1.382(5) .
C406 C407 1.416(5) .
C406 C410 1.418(5) .
C407 C415 1.415(6) .
C407 C408 1.458(5) .
C408 C431 1.380(6) .
C408 C409 1.446(6) .
C409 C436 1.393(6) .
C409 C410 1.471(5) .
C410 C416 1.408(6) .
C411 C412 1.459(6) .
C411 C415 1.459(6) .
C412 C430 1.388(6) .
C412 C413 1.441(6) .
C413 C446 1.401(6) .
C413 C414 1.438(6) .
C414 C432 1.416(6) .
C414 C415 1.429(6) .
C416 C417 1.437(5) .
C416 C420 1.466(5) .
C417 C440 1.397(6) .
C417 C418 1.457(6) .
C418 C441 1.406(6) .
C418 C419 1.433(5) .
C419 C422 1.391(6) .
C419 C420 1.457(6) .
C421 C422 1.431(6) .
C421 C425 1.465(6) .
C422 C423 1.450(6) .
C423 C445 1.379(6) .
C423 C424 1.458(6) .
C424 C451 1.388(6) .
C424 C425 1.450(6) .
C425 C427 1.383(6) .
C426 C430 1.436(6) .
C426 C427 1.468(6) .
C427 C428 1.449(6) .
C428 C455 1.391(6) .
C428 C429 1.451(6) .
C429 C447 1.401(6) .
C429 C430 1.453(6) .
C431 C432 1.435(7) .
C431 C435 1.479(6) .
C432 C433 1.436(6) .
C433 C450 1.387(7) .
C433 C434 1.459(7) .
C434 C456 1.407(6) .
C434 C435 1.447(6) .
C435 C437 1.380(6) .
C436 C440 1.435(6) .
C436 C437 1.451(6) .
C437 C438 1.467(6) .
C438 C460 1.380(6) .
C438 C439 1.459(6) .
C439 C442 1.388(6) .
C439 C440 1.442(6) .
C441 C442 1.440(6) .
C441 C445 1.445(6) .
C442 C443 1.448(6) .
C443 C459 1.381(6) .
C443 C444 1.455(6) .
C444 C452 1.393(6) .
C444 C445 1.455(6) .
C446 C447 1.443(7) .
C446 C450 1.462(7) .
C447 C448 1.454(6) .
C448 C454 1.399(6) .
C448 C449 1.451(6) .
C449 C457 1.412(6) .
C449 C450 1.459(6) .
C451 C452 1.449(5) .
C451 C455 1.455(6) .
C452 C453 1.443(6) .
C453 C458 1.395(6) .
C453 C454 1.454(6) .
C454 C455 1.439(6) .
C456 C457 1.430(6) .
C456 C460 1.479(6) .
C457 C458 1.449(6) .
C458 C459 1.461(6) .
C459 C460 1.451(6) .
N51 C51 1.423(4) .
N51 C52 1.448(4) .
N51 C55 1.466(4) .
N52 C57 1.487(4) .
N52 C56 1.496(4) .
N52 C54 1.504(4) .
N52 C53 1.517(4) .
C51 C54 1.519(4) .
C52 C53 1.497(5) .
N61 C61 1.420(4) .
N61 C62 1.447(4) .
N61 C65 1.464(4) .
N62 C67 1.488(4) .
N62 C66 1.493(4) .
N62 C64 1.503(4) .
N62 C63 1.520(4) .
C61 C64 1.520(5) .
C62 C63 1.499(5) .
N601 C601 1.421(4) .
N601 C602 1.446(4) .
N601 C605 1.468(4) .
N602 C607 1.487(4) .
N602 C606 1.493(4) .
N602 C604 1.504(4) .
N602 C603 1.519(4) .
C601 C604 1.519(5) .
C602 C603 1.497(5) .
N71 C71 1.420(4) .
N71 C72 1.445(4) .
N71 C75 1.468(4) .
N72 C77 1.487(4) .
N72 C76 1.494(4) .
N72 C74 1.504(4) .
N72 C73 1.519(4) .
C71 C74 1.519(5) .
C72 C73 1.496(5) .
N701 C701 1.421(4) .
N701 C702 1.446(4) .
N701 C705 1.466(4) .
N702 C707 1.487(4) .
N702 C706 1.495(4) .
N702 C704 1.504(4) .
N702 C703 1.519(4) .
C701 C704 1.520(5) .
C702 C703 1.498(5) .
N81 C81 1.421(4) .
N81 C82 1.447(4) .
N81 C85 1.469(4) .
N82 C87 1.487(4) .
N82 C86 1.494(4) .
N82 C84 1.503(4) .
N82 C83 1.520(4) .
C81 C84 1.517(5) .
C82 C83 1.498(5) .
N801 C801 1.419(4) .
N801 C802 1.446(4) .
N801 C805 1.469(4) .
N802 C807 1.487(4) .
N802 C806 1.492(4) .
N802 C804 1.505(4) .
N802 C803 1.521(4) .
C801 C804 1.520(5) .
C802 C803 1.497(5) .
N1S C1S 1.135(6) .
C1S C2S 1.451(7) .
C2S C3S 1.345(6) .
C2S C7S 1.408(7) .
C3S C4S 1.379(8) .
C4S C5S 1.411(8) .
C5S C6S 1.376(8) .
C6S C7S 1.375(7) .
N11S C11S 1.144(6) .
C11S C12S 1.448(6) .
C12S C17S 1.382(6) .
C12S C13S 1.393(6) .
C13S C14S 1.381(7) .
C14S C15S 1.374(7) .
C15S C16S 1.380(6) .
C16S C17S 1.403(6) .
N21S C21S 1.140(6) .
C21S C22S 1.447(7) .
C22S C23S 1.383(7) .
C22S C27S 1.386(7) .
C23S C24S 1.390(9) .
C24S C25S 1.375(9) .
C25S C26S 1.370(9) .
C26S C27S 1.384(8) .
Cl1S C31S 1.751(2) .
Cl2S C32S 1.734(3) .
C31S C32S 1.3900 .
C31S C36S 1.3900 .
C32S C33S 1.3900 .
C33S C34S 1.3900 .
C34S C35S 1.3900 .
C35S C36S 1.3900 .
Cl3S C41S 1.754(3) .
Cl4S C42S 1.735(3) .
C41S C42S 1.3900 .
C41S C46S 1.3900 .
C42S C43S 1.3900 .
C43S C44S 1.3900 .
C44S C45S 1.3900 .
C45S C46S 1.3900 .
Cl5S C44S 0.528(17) 3_665
Cl5S C43S 1.620(15) 3_665
Cl5S C51S 1.755(3) .
Cl5S C45S 1.778(16) 3_665
Cl6S C46S 1.268(15) 3_665
Cl6S C45S 1.437(16) 3_665
Cl6S C52S 1.736(3) .
C51S C52S 1.3900 .
C51S C56S 1.3900 .
C51S C45S 1.767(16) 3_665
C51S C44S 1.859(16) 3_665
C52S C53S 1.3900 .
C52S C45S 1.648(16) 3_665
C53S C54S 1.3900 .
C54S C55S 1.3900 .
C55S C56S 1.3900 .
Cl7S C61S 1.754(3) .
Cl8S C62S 1.736(3) .
C61S C62S 1.3900 .
C61S C66S 1.3900 .
C62S C63S 1.3900 .
C63S C64S 1.3900 .
C64S C65S 1.3900 .
C65S C66S 1.3900 .
Cl9S C71S 1.755(3) .
Cl10 C72S 1.738(3) .
C71S C72S 1.3900 .
C71S C76S 1.3900 .
C72S C73S 1.3900 .
C73S C74S 1.3900 .
C74S C75S 1.3900 .
C75S C76S 1.3900 .
