#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:34:44 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179902 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/98/7019824.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_7019824
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 H19 N2), 4(C7 H5 N)'
_chemical_formula_sum            'C304 H162 Mg4 N44 O2'
_chemical_formula_weight         4560.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
Tue Oct 19 12:10:14 2011
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.5900(10)
_cell_length_b                   19.8920(10)
_cell_length_c                   29.9544(7)
_cell_measurement_reflns_used    42104
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8166
_cell_measurement_theta_min      1.6230
_cell_volume                     22398.1(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      100(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            202774
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86950
_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    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9432
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2294
_refine_ls_number_reflns         26461
_refine_ls_number_restraints     2010
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0607
_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)+(0.0885P)²+13.2893P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                19477
_reflns_number_total             26461
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt30701d.txt
_cod_data_source_block           C60_MgPc_PMDAE_100K
_cod_database_code               7019824
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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 0.709496(14) 0.13692(3) 0.633666(17) 0.01527(12) Uani 1 1 d . . .
Mg2 Mg 0.644160(15) 0.00584(3) 0.629502(19) 0.02058(13) Uani 1 1 d . . .
O1 O 0.68927(4) 0.04869(7) 0.64364(4) 0.0254(3) Uani 1 1 d . . .
H1 H 0.6981(7) 0.0352(13) 0.6658(8) 0.038 Uiso 1 1 d . . .
N101 N 0.76441(4) 0.12401(8) 0.63294(4) 0.0208(3) Uani 1 1 d . . .
N102 N 0.71876(4) 0.17463(8) 0.69740(5) 0.0217(3) Uani 1 1 d . . .
N103 N 0.66933(4) 0.20790(8) 0.63103(5) 0.0232(3) Uani 1 1 d . . .
N104 N 0.71501(4) 0.15535(8) 0.56604(5) 0.0225(3) Uani 1 1 d . . .
N105 N 0.77737(4) 0.12904(8) 0.71216(5) 0.0250(3) Uani 1 1 d . . .
N106 N 0.66377(4) 0.23506(8) 0.70979(5) 0.0254(3) Uani 1 1 d . . .
N107 N 0.66129(4) 0.21870(8) 0.55074(5) 0.0259(3) Uani 1 1 d . . .
N108 N 0.77390(4) 0.10959(8) 0.55334(5) 0.0218(3) Uani 1 1 d . . .
C101 C 0.78399(5) 0.10689(9) 0.59600(5) 0.0208(3) Uani 1 1 d . . .
C102 C 0.81964(5) 0.08646(9) 0.60967(6) 0.0238(4) Uani 1 1 d . . .
C103 C 0.82061(5) 0.09249(10) 0.65611(6) 0.0270(4) Uani 1 1 d . . .
C104 C 0.78559(5) 0.11675(9) 0.66970(6) 0.0230(4) Uani 1 1 d . . .
C105 C 0.74631(5) 0.15554(9) 0.72441(5) 0.0230(4) Uani 1 1 d . . .
C106 C 0.73734(5) 0.17028(10) 0.77102(6) 0.0255(4) Uani 1 1 d . . .
C107 C 0.70399(5) 0.20079(10) 0.77020(6) 0.0265(4) Uani 1 1 d . . .
C108 C 0.69316(5) 0.20393(9) 0.72327(6) 0.0236(4) Uani 1 1 d . . .
C109 C 0.65453(5) 0.23997(9) 0.66698(6) 0.0242(4) Uani 1 1 d . . .
C110 C 0.62745(5) 0.28732(10) 0.65153(6) 0.0269(4) Uani 1 1 d . . .
C111 C 0.62654(5) 0.28214(10) 0.60537(6) 0.0264(4) Uani 1 1 d . . .
C112 C 0.65320(5) 0.23200(10) 0.59316(6) 0.0243(4) Uani 1 1 d . . .
C113 C 0.68991(5) 0.18410(10) 0.53880(6) 0.0240(4) Uani 1 1 d . . .
C114 C 0.70155(5) 0.17905(10) 0.49230(6) 0.0257(4) Uani 1 1 d . . .
C115 C 0.73472(5) 0.14768(10) 0.49314(6) 0.0241(4) Uani 1 1 d . . .
C116 C 0.74275(5) 0.13430(9) 0.53989(6) 0.0225(4) Uani 1 1 d . . .
C117 C 0.84934(5) 0.06510(11) 0.58565(6) 0.0290(4) Uani 1 1 d . . .
H117 H 0.8487 0.0620 0.5547 0.035 Uiso 1 1 calc R . .
C118 C 0.87983(6) 0.04862(12) 0.60941(7) 0.0371(5) Uani 1 1 d . . .
H118 H 0.8999 0.0334 0.5942 0.045 Uiso 1 1 calc R . .
C119 C 0.88074(6) 0.05462(14) 0.65591(7) 0.0439(6) Uani 1 1 d . . .
H119 H 0.9015 0.0436 0.6711 0.053 Uiso 1 1 calc R . .
C120 C 0.85139(6) 0.07663(13) 0.67987(6) 0.0377(5) Uani 1 1 d . . .
H120 H 0.8522 0.0807 0.7108 0.045 Uiso 1 1 calc R . .
C121 C 0.75520(6) 0.15902(11) 0.81073(6) 0.0314(4) Uani 1 1 d . . .
H121 H 0.7775 0.1386 0.8112 0.038 Uiso 1 1 calc R . .
C122 C 0.73855(6) 0.17949(12) 0.84991(7) 0.0379(5) Uani 1 1 d . . .
H122 H 0.7498 0.1726 0.8772 0.045 Uiso 1 1 calc R . .
C123 C 0.70532(6) 0.21005(12) 0.84897(7) 0.0407(5) Uani 1 1 d . . .
H123 H 0.6949 0.2232 0.8757 0.049 Uiso 1 1 calc R . .
C124 C 0.68734(6) 0.22148(11) 0.80939(6) 0.0357(5) Uani 1 1 d . . .
H124 H 0.6651 0.2421 0.8090 0.043 Uiso 1 1 calc R . .
C125 C 0.60741(5) 0.33555(11) 0.67391(7) 0.0326(4) Uani 1 1 d . . .
H125 H 0.6081 0.3392 0.7049 0.039 Uiso 1 1 calc R . .
C126 C 0.58649(6) 0.37766(12) 0.64840(8) 0.0392(5) Uani 1 1 d . . .
H126 H 0.5727 0.4102 0.6625 0.047 Uiso 1 1 calc R . .
C127 C 0.58555(6) 0.37247(12) 0.60183(7) 0.0386(5) Uani 1 1 d . . .
H127 H 0.5714 0.4020 0.5855 0.046 Uiso 1 1 calc R . .
C128 C 0.60524(5) 0.32432(11) 0.57960(7) 0.0325(4) Uani 1 1 d . . .
H128 H 0.6043 0.3202 0.5487 0.039 Uiso 1 1 calc R . .
C129 C 0.68708(5) 0.20375(11) 0.45270(6) 0.0324(4) Uani 1 1 d . . .
H129 H 0.6648 0.2242 0.4521 0.039 Uiso 1 1 calc R . .
C130 C 0.70726(6) 0.19653(13) 0.41434(7) 0.0392(5) Uani 1 1 d . . .
H130 H 0.6985 0.2131 0.3874 0.047 Uiso 1 1 calc R . .
C131 C 0.74045(6) 0.16489(12) 0.41520(6) 0.0362(5) Uani 1 1 d . . .
H131 H 0.7532 0.1606 0.3888 0.043 Uiso 1 1 calc R . .
C132 C 0.75473(5) 0.13983(11) 0.45422(6) 0.0287(4) Uani 1 1 d . . .
H132 H 0.7768 0.1186 0.4546 0.034 Uiso 1 1 calc R . .
N109 N 0.64049(4) -0.06660(9) 0.67879(5) 0.0298(4) Uani 1 1 d . . .
N110 N 0.60661(5) 0.05616(9) 0.66726(6) 0.0358(4) Uani 1 1 d . . .
N111 N 0.61998(4) 0.05011(8) 0.57518(6) 0.0304(4) Uani 1 1 d . . .
N112 N 0.65307(4) -0.07375(8) 0.58664(5) 0.0247(3) Uani 1 1 d . . .
N113 N 0.61423(5) -0.00034(10) 0.73818(6) 0.0408(4) Uani 1 1 d . . .
N114 N 0.58496(5) 0.13548(10) 0.61301(7) 0.0402(4) Uani 1 1 d . . .
N115 N 0.64048(4) -0.02133(8) 0.51514(5) 0.0285(3) Uani 1 1 d . . .
N116 N 0.66644(4) -0.16151(8) 0.64079(5) 0.0268(3) Uani 1 1 d . . .
C133 C 0.65575(5) -0.12865(10) 0.67698(6) 0.0289(4) Uani 1 1 d . . .
C134 C 0.65695(6) -0.15840(11) 0.72188(7) 0.0344(5) Uani 1 1 d . . .
C135 C 0.64046(6) -0.11166(12) 0.75001(7) 0.0367(5) Uani 1 1 d . . .
C136 C 0.63072(6) -0.05448(12) 0.72201(7) 0.0351(5) Uani 1 1 d . . .
C137 C 0.60319(6) 0.04978(12) 0.71263(8) 0.0400(5) Uani 1 1 d . . .
C138 C 0.58342(6) 0.10761(14) 0.72990(9) 0.0489(6) Uani 1 1 d . . .
C139 C 0.57418(6) 0.14622(13) 0.69335(10) 0.0484(6) Uani 1 1 d . . .
C140 C 0.58935(5) 0.11251(12) 0.65419(8) 0.0389(5) Uani 1 1 d . . .
C141 C 0.59839(5) 0.10553(11) 0.57701(8) 0.0359(5) Uani 1 1 d . . .
C142 C 0.59099(6) 0.12828(11) 0.53188(8) 0.0393(5) Uani 1 1 d . . .
C143 C 0.60855(6) 0.08485(11) 0.50284(8) 0.0358(5) Uani 1 1 d . . .
C144 C 0.62554(5) 0.03396(10) 0.53150(7) 0.0304(4) Uani 1 1 d . . .
C145 C 0.65146(5) -0.07206(10) 0.54120(6) 0.0249(4) Uani 1 1 d . . .
C146 C 0.66137(5) -0.13737(9) 0.52326(6) 0.0252(4) Uani 1 1 d . . .
C147 C 0.66889(5) -0.17830(9) 0.56002(6) 0.0245(4) Uani 1 1 d . . .
C148 C 0.66347(5) -0.13672(9) 0.59955(6) 0.0244(4) Uani 1 1 d . . .
C149 C 0.66916(6) -0.21927(12) 0.73812(7) 0.0405(5) Uani 1 1 d . . .
H149 H 0.6803 -0.2502 0.7195 0.049 Uiso 1 1 calc R . .
C150 C 0.66421(7) -0.23253(14) 0.78303(8) 0.0498(6) Uani 1 1 d . . .
H150 H 0.6723 -0.2730 0.7948 0.060 Uiso 1 1 calc R . .
C151 C 0.64731(7) -0.18651(15) 0.81091(8) 0.0509(7) Uani 1 1 d . . .
H151 H 0.6440 -0.1971 0.8409 0.061 Uiso 1 1 calc R . .
C152 C 0.63540(7) -0.12585(14) 0.79510(7) 0.0464(6) Uani 1 1 d . . .
H152 H 0.6243 -0.0951 0.8139 0.056 Uiso 1 1 calc R . .
C153 C 0.57360(8) 0.12671(16) 0.77293(11) 0.0647(8) Uani 1 1 d . . .
H153 H 0.5796 0.1006 0.7976 0.078 Uiso 1 1 calc R . .
C154 C 0.55473(9) 0.18552(19) 0.77771(13) 0.0766(11) Uani 1 1 d . . .
H154 H 0.5478 0.1994 0.8061 0.092 Uiso 1 1 calc R . .
C155 C 0.54576(8) 0.22480(18) 0.74080(14) 0.0749(11) Uani 1 1 d . . .
H155 H 0.5333 0.2647 0.7453 0.090 Uiso 1 1 calc R . .
C156 C 0.55482(6) 0.20619(14) 0.69727(11) 0.0577(8) Uani 1 1 d . . .
H156 H 0.5484 0.2318 0.6726 0.069 Uiso 1 1 calc R . .
C157 C 0.57107(6) 0.18227(12) 0.51569(10) 0.0503(6) Uani 1 1 d . . .
H157 H 0.5590 0.2110 0.5349 0.060 Uiso 1 1 calc R . .
C158 C 0.56996(7) 0.19127(13) 0.47026(11) 0.0573(8) Uani 1 1 d . . .
H158 H 0.5568 0.2268 0.4586 0.069 Uiso 1 1 calc R . .
C159 C 0.58800(7) 0.14878(14) 0.44117(10) 0.0545(7) Uani 1 1 d . . .
H159 H 0.5870 0.1568 0.4106 0.065 Uiso 1 1 calc R . .
C160 C 0.60769(6) 0.09412(12) 0.45713(8) 0.0434(6) Uani 1 1 d . . .
H160 H 0.6197 0.0653 0.4378 0.052 Uiso 1 1 calc R . .
C161 C 0.66160(5) -0.16418(10) 0.48019(6) 0.0277(4) Uani 1 1 d . . .
H161 H 0.6568 -0.1375 0.4554 0.033 Uiso 1 1 calc R . .
C162 C 0.66926(5) -0.23188(10) 0.47564(6) 0.0302(4) Uani 1 1 d . . .
H162 H 0.6696 -0.2508 0.4473 0.036 Uiso 1 1 calc R . .
C163 C 0.67652(5) -0.27248(10) 0.51257(7) 0.0298(4) Uani 1 1 d . . .
H163 H 0.6814 -0.3179 0.5084 0.036 Uiso 1 1 calc R . .
C164 C 0.67651(5) -0.24611(10) 0.55527(6) 0.0272(4) Uani 1 1 d . . .
H164 H 0.6814 -0.2729 0.5799 0.033 Uiso 1 1 calc R . .
C201 C 0.48615(4) 0.50054(7) 0.52027(5) 0.0230(3) Uani 0.6423(17) 1 d PDU . 1
C202 C 0.47765(9) 0.42920(15) 0.53684(10) 0.0241(6) Uani 0.6423(17) 1 d PDU . 1
C203 C 0.49562(9) 0.41825(15) 0.57841(10) 0.0257(6) Uani 0.6423(17) 1 d PDU . 1
C204 C 0.50987(8) 0.48165(16) 0.59411(9) 0.0242(6) Uani 0.6423(17) 1 d PDU . 1
C205 C 0.50111(7) 0.53231(14) 0.56236(8) 0.0215(5) Uani 0.6423(17) 1 d PDU . 1
C206 C 0.45109(7) 0.53527(15) 0.50760(9) 0.0231(5) Uani 0.6423(17) 1 d PDU . 1
C207 C 0.44139(8) 0.59909(16) 0.52488(10) 0.0267(6) Uani 0.6423(17) 1 d PDU . 1
C208 C 0.40308(8) 0.60461(18) 0.52556(9) 0.0333(6) Uani 0.6423(17) 1 d PDU . 1
C209 C 0.38892(9) 0.5417(2) 0.51018(12) 0.0332(11) Uani 0.6423(17) 1 d PDU . 1
C210 C 0.41929(7) 0.49841(16) 0.50030(8) 0.0277(5) Uani 0.6423(17) 1 d PDU . 1
C211 C 0.41602(9) 0.42927(18) 0.50818(10) 0.0304(6) Uani 0.6423(17) 1 d PDU . 1
C212 C 0.38480(9) 0.40328(19) 0.52875(10) 0.0377(7) Uani 0.6423(17) 1 d PDU . 1
C213 C 0.39500(10) 0.35199(19) 0.56066(11) 0.0404(8) Uani 0.6423(17) 1 d PDU .
1
C214 C 0.43278(11) 0.34699(19) 0.56052(11) 0.0347(7) Uani 0.6423(17) 1 d PDU .
1
C215 C 0.44657(9) 0.39609(16) 0.52846(10) 0.0284(6) Uani 0.6423(17) 1 d PDU . 1
C216 C 0.49111(7) 0.59517(14) 0.57734(9) 0.0231(5) Uani 0.6423(17) 1 d PDU . 1
C217 C 0.4922(1) 0.60920(19) 0.62493(11) 0.0269(13) Uani 0.6423(17) 1 d PDU . 1
C218 C 0.46250(8) 0.65326(14) 0.63471(9) 0.0301(6) Uani 0.6423(17) 1 d PDU . 1
C219 C 0.44340(9) 0.66634(15) 0.59332(11) 0.0325(6) Uani 0.6423(17) 1 d PDU . 1
C220 C 0.46164(10) 0.63237(18) 0.55820(11) 0.0286(7) Uani 0.6423(17) 1 d PDU .
1
C221 C 0.38578(9) 0.64053(17) 0.55969(10) 0.0372(7) Uani 0.6423(17) 1 d PDU . 1
C222 C 0.40623(11) 0.6719(2) 0.59409(12) 0.0358(10) Uani 0.6423(17) 1 d PDU . 1
C223 C 0.38730(10) 0.66362(17) 0.63553(11) 0.0365(7) Uani 0.6423(17) 1 d PDU .
1
C224 C 0.35456(9) 0.6281(2) 0.62664(11) 0.0393(7) Uani 0.6423(17) 1 d PDU . 1
C225 C 0.35363(9) 0.6129(2) 0.57860(11) 0.0410(7) Uani 0.6423(17) 1 d PDU . 1
C226 C 0.35825(8) 0.51597(19) 0.52856(9) 0.0405(7) Uani 0.6423(17) 1 d PDU . 1
C227 C 0.33991(9) 0.5526(2) 0.56439(11) 0.0418(7) Uani 0.6423(17) 1 d PDU . 1
C228 C 0.32673(9) 0.5029(2) 0.59563(12) 0.0446(8) Uani 0.6423(17) 1 d PDU . 1
C229 C 0.33658(8) 0.4369(2) 0.57972(11) 0.0454(7) Uani 0.6423(17) 1 d PDU . 1
C230 C 0.35547(10) 0.4451(2) 0.53809(12) 0.0422(7) Uani 0.6423(17) 1 d PDU . 1
C231 C 0.48333(10) 0.37061(17) 0.60880(11) 0.0332(7) Uani 0.6423(17) 1 d PDU .
1
C232 C 0.45133(10) 0.33501(16) 0.59969(12) 0.0355(7) Uani 0.6423(17) 1 d PDU .
1
C233 C 0.43207(12) 0.3273(2) 0.64136(13) 0.0410(11) Uani 0.6423(17) 1 d PDU . 1
C234 C 0.45280(10) 0.35859(17) 0.67652(11) 0.0381(7) Uani 0.6423(17) 1 d PDU .
1
C235 C 0.48484(9) 0.38595(17) 0.65662(11) 0.0350(7) Uani 0.6423(17) 1 d PDU . 1
C236 C 0.51155(8) 0.49551(16) 0.63983(10) 0.0278(6) Uani 0.6423(17) 1 d PDU . 1
C237 C 0.49813(8) 0.44596(18) 0.67138(9) 0.0309(6) Uani 0.6423(17) 1 d PDU . 1
C238 C 0.48023(8) 0.48217(16) 0.70655(9) 0.0314(6) Uani 0.6423(17) 1 d PDU . 1
C239 C 0.48270(9) 0.55339(18) 0.69713(10) 0.0298(6) Uani 0.6423(17) 1 d PDU . 1
C240 C 0.50240(7) 0.56081(16) 0.65557(9) 0.0290(6) Uani 0.6423(17) 1 d PDU . 1
C241 C 0.44394(9) 0.64681(16) 0.67475(10) 0.0303(7) Uani 0.6423(17) 1 d PDU . 1
C242 C 0.45436(8) 0.59519(16) 0.70633(10) 0.0283(6) Uani 0.6423(17) 1 d PDU . 1
C243 C 0.42211(9) 0.56841(17) 0.72677(10) 0.0284(6) Uani 0.6423(17) 1 d PDU . 1
C244 C 0.39199(9) 0.60309(17) 0.70675(10) 0.0306(7) Uani 0.6423(17) 1 d PDU . 1
C245 C 0.40561(10) 0.65267(18) 0.67558(11) 0.0302(7) Uani 0.6423(17) 1 d PDU .
1
C246 C 0.37595(9) 0.34439(18) 0.60036(11) 0.0440(7) Uani 0.6423(17) 1 d PDU . 1
C247 C 0.34627(11) 0.3866(2) 0.61002(13) 0.0454(13) Uani 0.6423(17) 1 d PDU . 1
C248 C 0.34716(9) 0.4018(2) 0.65800(11) 0.0429(7) Uani 0.6423(17) 1 d PDU . 1
C249 C 0.37710(11) 0.3672(2) 0.67693(13) 0.0418(9) Uani 0.6423(17) 1 d PDU . 1
C250 C 0.39541(10) 0.33124(17) 0.64143(11) 0.0420(7) Uani 0.6423(17) 1 d PDU .
1
C251 C 0.44962(9) 0.45635(19) 0.72589(10) 0.0306(9) Uani 0.6423(17) 1 d PDU . 1
C252 C 0.43556(10) 0.39278(17) 0.71036(10) 0.0366(6) Uani 0.6423(17) 1 d PDU .
1
C253 C 0.39726(9) 0.39789(19) 0.71088(11) 0.0375(7) Uani 0.6423(17) 1 d PDU . 1
C254 C 0.38722(9) 0.46352(18) 0.72666(10) 0.0329(7) Uani 0.6423(17) 1 d PDU . 1
C255 C 0.41989(8) 0.50049(17) 0.73572(9) 0.0297(6) Uani 0.6423(17) 1 d PDU . 1
C256 C 0.34159(9) 0.5809(2) 0.65633(11) 0.0389(7) Uani 0.6423(17) 1 d PDU . 1
C257 C 0.36103(9) 0.5688(2) 0.69823(10) 0.0339(7) Uani 0.6423(17) 1 d PDU . 1
C258 C 0.35837(8) 0.4974(2) 0.70778(10) 0.0343(10) Uani 0.6423(17) 1 d PDU . 1
C259 C 0.33759(8) 0.4659(2) 0.67250(10) 0.0406(6) Uani 0.6423(17) 1 d PDU . 1
C260 C 0.32729(9) 0.5174(2) 0.64129(11) 0.0416(7) Uani 0.6423(17) 1 d PDU . 1
C301 C 0.48615(4) 0.50054(7) 0.52027(5) 0.0230(3) Uani 0.3577(17) 1 d PDU . 2
C302 C 0.44721(9) 0.49808(18) 0.50480(12) 0.0264(9) Uani 0.3577(17) 1 d PDU . 2
C303 C 0.4340(1) 0.43111(18) 0.51091(13) 0.0267(10) Uani 0.3577(17) 1 d PDU . 2
C304 C 0.4595(1) 0.39325(18) 0.53710(13) 0.0256(11) Uani 0.3577(17) 1 d PDU . 2
C305 C 0.4887(1) 0.43603(18) 0.54724(12) 0.0242(10) Uani 0.3577(17) 1 d PDU . 2
C306 C 0.49049(10) 0.56114(17) 0.55174(11) 0.0286(9) Uani 0.3577(17) 1 d PDU .
2
C307 C 0.50545(10) 0.55509(18) 0.59502(11) 0.0285(9) Uani 0.3577(17) 1 d PDU .
2
C308 C 0.49138(13) 0.6075(2) 0.62337(13) 0.033(3) Uani 0.3577(17) 1 d PDU . 2
C309 C 0.46603(11) 0.6449(2) 0.59742(12) 0.0346(10) Uani 0.3577(17) 1 d PDU . 2
C310 C 0.4651(1) 0.61390(19) 0.55328(13) 0.0275(12) Uani 0.3577(17) 1 d PDU . 2
C311 C 0.43269(11) 0.6130(2) 0.53021(14) 0.0364(13) Uani 0.3577(17) 1 d PDU . 2
C312 C 0.40105(11) 0.6363(2) 0.55117(13) 0.0337(11) Uani 0.3577(17) 1 d PDU . 2
C313 C 0.37204(10) 0.5914(2) 0.53992(13) 0.0344(10) Uani 0.3577(17) 1 d PDU . 2
C314 C 0.38591(11) 0.5392(2) 0.51248(17) 0.034(2) Uani 0.3577(17) 1 d PDU . 2
C315 C 0.42411(9) 0.55087(19) 0.50680(12) 0.0297(9) Uani 0.3577(17) 1 d PDU . 2
C316 C 0.50402(11) 0.4328(2) 0.58910(11) 0.0280(11) Uani 0.3577(17) 1 d PDU . 2
C317 C 0.49155(11) 0.3825(2) 0.62056(12) 0.0290(11) Uani 0.3577(17) 1 d PDU . 2
C318 C 0.49316(11) 0.4124(2) 0.66465(12) 0.0355(13) Uani 0.3577(17) 1 d PDU . 2
C319 C 0.50670(11) 0.4807(2) 0.66020(12) 0.0332(11) Uani 0.3577(17) 1 d PDU . 2
C320 C 0.5144(1) 0.49205(19) 0.61418(13) 0.0308(11) Uani 0.3577(17) 1 d PDU . 2
C321 C 0.4853(1) 0.59582(19) 0.66905(11) 0.0335(10) Uani 0.3577(17) 1 d PDU . 2
C322 C 0.49300(12) 0.5314(2) 0.68774(13) 0.0339(11) Uani 0.3577(17) 1 d PDU . 2
C323 C 0.46546(10) 0.5158(2) 0.71952(12) 0.0354(10) Uani 0.3577(17) 1 d PDU . 2
C324 C 0.44085(12) 0.5715(2) 0.72121(13) 0.0333(11) Uani 0.3577(17) 1 d PDU . 2
C325 C 0.45326(11) 0.6222(2) 0.68906(13) 0.0322(11) Uani 0.3577(17) 1 d PDU . 2
C326 C 0.43560(11) 0.6695(2) 0.61701(12) 0.0343(11) Uani 0.3577(17) 1 d PDU . 2
C327 C 0.42865(13) 0.6576(2) 0.66460(13) 0.0333(11) Uani 0.3577(17) 1 d PDU . 2
C328 C 0.39083(12) 0.6456(2) 0.66924(14) 0.0354(12) Uani 0.3577(17) 1 d PDU . 2
C329 C 0.37446(12) 0.6503(2) 0.62568(13) 0.0370(13) Uani 0.3577(17) 1 d PDU . 2
C330 C 0.40204(13) 0.6662(3) 0.59383(16) 0.0382(19) Uani 0.3577(17) 1 d PDU . 2
C331 C 0.39771(11) 0.4190(2) 0.51539(13) 0.0307(11) Uani 0.3577(17) 1 d PDU . 2
C332 C 0.37350(9) 0.4738(2) 0.51643(12) 0.0328(9) Uani 0.3577(17) 1 d PDU . 2
C333 C 0.34593(12) 0.4584(2) 0.54880(16) 0.0348(12) Uani 0.3577(17) 1 d PDU . 2
C334 C 0.35354(10) 0.3929(2) 0.56770(12) 0.0339(10) Uani 0.3577(17) 1 d PDU . 2
C335 C 0.38584(10) 0.3677(2) 0.54718(14) 0.0310(11) Uani 0.3577(17) 1 d PDU . 2
C336 C 0.44785(10) 0.3440(2) 0.56707(13) 0.0286(11) Uani 0.3577(17) 1 d PDU . 2
C337 C 0.40986(11) 0.3323(2) 0.57210(12) 0.0303(10) Uani 0.3577(17) 1 d PDU . 2
C338 C 0.40324(10) 0.32005(19) 0.6188(1) 0.0342(11) Uani 0.3577(17) 1 d PDU . 2
C339 C 0.43673(11) 0.3239(2) 0.64254(14) 0.0301(15) Uani 0.3577(17) 1 d PDU . 2
C340 C 0.46424(10) 0.3387(2) 0.60980(12) 0.0290(11) Uani 0.3577(17) 1 d PDU . 2
C341 C 0.46704(10) 0.3977(2) 0.69618(12) 0.0336(10) Uani 0.3577(17) 1 d PDU . 2
C342 C 0.43816(11) 0.3527(2) 0.68439(13) 0.0344(11) Uani 0.3577(17) 1 d PDU . 2
C343 C 0.40580(11) 0.3775(2) 0.70559(14) 0.0343(11) Uani 0.3577(17) 1 d PDU . 2
C344 C 0.41504(10) 0.43851(19) 0.7298(1) 0.0337(10) Uani 0.3577(17) 1 d PDU . 2
C345 C 0.45298(12) 0.4499(2) 0.72467(16) 0.040(2) Uani 0.3577(17) 1 d PDU . 2
C346 C 0.34540(11) 0.5777(2) 0.57112(14) 0.0359(13) Uani 0.3577(17) 1 d PDU . 2
C347 C 0.34626(13) 0.6077(2) 0.61435(15) 0.0368(12) Uani 0.3577(17) 1 d PDU . 2
C348 C 0.33397(12) 0.5570(2) 0.64655(14) 0.0380(13) Uani 0.3577(17) 1 d PDU . 2
C349 C 0.32507(12) 0.4972(2) 0.62211(16) 0.0368(11) Uani 0.3577(17) 1 d PDU . 2
C350 C 0.33215(11) 0.5092(2) 0.57502(14) 0.0340(11) Uani 0.3577(17) 1 d PDU . 2
C351 C 0.37236(10) 0.3437(2) 0.63872(13) 0.0363(10) Uani 0.3577(17) 1 d PDU . 2
C352 C 0.34688(12) 0.3811(2) 0.61238(14) 0.036(2) Uani 0.3577(17) 1 d PDU . 2
C353 C 0.33254(11) 0.4335(2) 0.64045(13) 0.0366(10) Uani 0.3577(17) 1 d PDU . 2
C354 C 0.34871(11) 0.4293(2) 0.68393(13) 0.0351(10) Uani 0.3577(17) 1 d PDU . 2
C355 C 0.37394(11) 0.3737(2) 0.68283(14) 0.0365(16) Uani 0.3577(17) 1 d PDU . 2
C356 C 0.40474(12) 0.5607(2) 0.72598(14) 0.0344(11) Uani 0.3577(17) 1 d PDU . 2
C357 C 0.3915(1) 0.49135(19) 0.73072(14) 0.0325(11) Uani 0.3577(17) 1 d PDU . 2
C358 C 0.35782(11) 0.4876(2) 0.70725(13) 0.0354(19) Uani 0.3577(17) 1 d PDU . 2
C359 C 0.35020(11) 0.5535(2) 0.68831(14) 0.0356(12) Uani 0.3577(17) 1 d PDU . 2
C360 C 0.37897(12) 0.5979(2) 0.70009(15) 0.0366(13) Uani 0.3577(17) 1 d PDU . 2
N31 N 0.56075(4) -0.23045(9) 0.57228(5) 0.0382(4) Uani 1 1 d D . .
N32 N 0.55435(6) -0.25269(11) 0.67330(6) 0.0526(6) Uani 1 1 d D . .
C31 C 0.57803(6) -0.18827(11) 0.60826(7) 0.0440(6) Uani 1 1 d D . .
H31A H 0.6022 -0.2041 0.6123 0.053 Uiso 1 1 calc R . .
H31B H 0.5794 -0.1423 0.5976 0.053 Uiso 1 1 calc R . .
C32 C 0.55999(7) -0.18788(12) 0.65323(8) 0.0527(7) Uani 1 1 d D . .
H32A H 0.5742 -0.1610 0.6735 0.063 Uiso 1 1 calc R . .
H32B H 0.5371 -0.1659 0.6501 0.063 Uiso 1 1 calc R . .
C33 C 0.57477(7) -0.20708(14) 0.52832(7) 0.0524(7) Uani 1 1 d D . .
H33A H 0.5651 -0.2345 0.5049 0.079 Uiso 1 1 calc R . .
H33B H 0.6002 -0.2106 0.5282 0.079 Uiso 1 1 calc R . .
H33C H 0.5680 -0.1611 0.5236 0.079 Uiso 1 1 calc R . .
C34 C 0.57009(7) -0.30307(11) 0.57774(8) 0.0550(7) Uani 1 1 d D . .
H34A H 0.5623 -0.3184 0.6065 0.083 Uiso 1 1 calc R . .
H34B H 0.5954 -0.3085 0.5754 0.083 Uiso 1 1 calc R . .
H34C H 0.5586 -0.3289 0.5548 0.083 Uiso 1 1 calc R . .
C35 C 0.52144(6) -0.22330(14) 0.57234(9) 0.0547(7) Uani 1 1 d D . .
H35A H 0.5116 -0.2482 0.5478 0.082 Uiso 1 1 calc R . .
H35B H 0.5153 -0.1767 0.5693 0.082 Uiso 1 1 calc R . .
H35C H 0.5120 -0.2404 0.5999 0.082 Uiso 1 1 calc R . .
C36 C 0.58736(8) -0.27795(18) 0.69301(11) 0.0773(10) Uani 1 1 d D . .
H36A H 0.6060 -0.2768 0.6711 0.116 Uiso 1 1 calc R . .
H36B H 0.5839 -0.3234 0.7029 0.116 Uiso 1 1 calc R . .
H36C H 0.5939 -0.2503 0.7180 0.116 Uiso 1 1 calc R . .
C37 C 0.52702(8) -0.25145(18) 0.70783(9) 0.0760(10) Uani 1 1 d D . .
H37A H 0.5346 -0.2228 0.7318 0.114 Uiso 1 1 calc R . .
H37B H 0.5233 -0.2962 0.7189 0.114 Uiso 1 1 calc R . .
H37C H 0.5052 -0.2345 0.6955 0.114 Uiso 1 1 calc R . .
N41A N 0.77402(5) -0.10986(10) 0.63584(7) 0.0507(6) Uani 0.42 1 d PDU A 1
N42A N 0.76116(11) -0.1017(2) 0.53486(13) 0.0419(15) Uani 0.42 1 d PDU A 1
C41A C 0.80232(6) -0.09961(13) 0.60066(9) 0.0514(6) Uani 0.42 1 d PDU A 1
H41A H 0.8206 -0.0708 0.6131 0.062 Uiso 0.42 1 calc PR A 1
H41B H 0.8132 -0.1428 0.5946 0.062 Uiso 0.42 1 calc PR A 1
C42A C 0.79056(11) -0.0697(2) 0.55687(11) 0.0515(11) Uani 0.42 1 d PDU A 1
H42A H 0.7843 -0.0231 0.5620 0.062 Uiso 0.42 1 calc PR A 1
H42B H 0.8107 -0.0702 0.5367 0.062 Uiso 0.42 1 calc PR A 1
C43A C 0.79114(9) -0.1030(2) 0.68053(10) 0.0731(11) Uani 0.42 1 d PDU A 1
H43A H 0.7750 -0.1183 0.7032 0.110 Uiso 0.42 1 calc PR A 1
H43B H 0.7970 -0.0567 0.6858 0.110 Uiso 0.42 1 calc PR A 1
H43C H 0.8124 -0.1296 0.6814 0.110 Uiso 0.42 1 calc PR A 1
C44A C 0.74536(7) -0.05796(13) 0.63208(10) 0.0472(7) Uani 0.42 1 d PDU A 1
H44A H 0.7376 -0.0549 0.6016 0.071 Uiso 0.42 1 calc PR A 1
H44B H 0.7544 -0.0152 0.6416 0.071 Uiso 0.42 1 calc PR A 1
H44C H 0.7256 -0.0705 0.6507 0.071 Uiso 0.42 1 calc PR A 1
C45A C 0.75749(9) -0.17755(13) 0.63248(13) 0.0732(10) Uani 0.42 1 d PDU A 1
H45A H 0.7755 -0.2114 0.6362 0.110 Uiso 0.42 1 calc PR A 1
H45B H 0.7465 -0.1825 0.6037 0.110 Uiso 0.42 1 calc PR A 1
H45C H 0.7398 -0.1825 0.6554 0.110 Uiso 0.42 1 calc PR A 1
C46A C 0.74588(15) -0.0571(3) 0.50094(17) 0.0513(13) Uani 0.42 1 d PDU A 1
H46A H 0.7341 -0.0201 0.5153 0.077 Uiso 0.42 1 calc PR A 1
H46B H 0.7290 -0.0816 0.4832 0.077 Uiso 0.42 1 calc PR A 1
H46C H 0.7645 -0.0402 0.4821 0.077 Uiso 0.42 1 calc PR A 1
C47A C 0.7711(2) -0.1646(2) 0.5130(3) 0.069(2) Uani 0.42 1 d PDU A 1
H47A H 0.7504 -0.1849 0.5001 0.103 Uiso 0.42 1 calc PR A 1
H47B H 0.7813 -0.1947 0.5346 0.103 Uiso 0.42 1 calc PR A 1
H47C H 0.7882 -0.1556 0.4900 0.103 Uiso 0.42 1 calc PR A 1
N41B N 0.77402(5) -0.10986(10) 0.63584(7) 0.0507(6) Uani 0.41 1 d PDU B 2
N42B N 0.76298(11) -0.1144(2) 0.53411(13) 0.0471(17) Uani 0.41 1 d PDU B 2
C41B C 0.80232(6) -0.09961(13) 0.60066(9) 0.0514(6) Uani 0.41 1 d PDU B 2
H41C H 0.8053 -0.0516 0.5962 0.062 Uiso 0.41 1 calc PR B 2
H41D H 0.8246 -0.1169 0.6123 0.062 Uiso 0.41 1 calc PR B 2
C42B C 0.79584(10) -0.1315(2) 0.55585(11) 0.0522(12) Uani 0.41 1 d PDU B 2
H42C H 0.8153 -0.1192 0.5362 0.063 Uiso 0.41 1 calc PR B 2
H42D H 0.7966 -0.1799 0.5595 0.063 Uiso 0.41 1 calc PR B 2
C43B C 0.79114(9) -0.1030(2) 0.68053(10) 0.0731(11) Uani 0.41 1 d PDU B 2
H43D H 0.7732 -0.1040 0.7033 0.110 Uiso 0.41 1 calc PR B 2
H43E H 0.8038 -0.0611 0.6820 0.110 Uiso 0.41 1 calc PR B 2
H43F H 0.8075 -0.1395 0.6851 0.110 Uiso 0.41 1 calc PR B 2
C44B C 0.74536(7) -0.05796(13) 0.63208(10) 0.0472(7) Uani 0.41 1 d PDU B 2
H44D H 0.7403 -0.0497 0.6012 0.071 Uiso 0.41 1 calc PR B 2
H44E H 0.7531 -0.0170 0.6459 0.071 Uiso 0.41 1 calc PR B 2
H44F H 0.7243 -0.0738 0.6467 0.071 Uiso 0.41 1 calc PR B 2
C45B C 0.75749(9) -0.17755(13) 0.63248(13) 0.0732(10) Uani 0.41 1 d PDU B 2
H45D H 0.7754 -0.2114 0.6366 0.110 Uiso 0.41 1 calc PR B 2
H45E H 0.7468 -0.1827 0.6036 0.110 Uiso 0.41 1 calc PR B 2
H45F H 0.7396 -0.1822 0.6551 0.110 Uiso 0.41 1 calc PR B 2
C46B C 0.76363(15) -0.0444(2) 0.51893(19) 0.0449(13) Uani 0.41 1 d PDU B 2
H46D H 0.7700 -0.0156 0.5434 0.067 Uiso 0.41 1 calc PR B 2
H46E H 0.7405 -0.0321 0.5080 0.067 Uiso 0.41 1 calc PR B 2
H46F H 0.7808 -0.0396 0.4954 0.067 Uiso 0.41 1 calc PR B 2
C47B C 0.75572(19) -0.1573(3) 0.4956(2) 0.0598(18) Uani 0.41 1 d PDU B 2
H47D H 0.7325 -0.1474 0.4841 0.090 Uiso 0.41 1 calc PR B 2
H47E H 0.7567 -0.2036 0.5046 0.090 Uiso 0.41 1 calc PR B 2
H47F H 0.7732 -0.1491 0.4729 0.090 Uiso 0.41 1 calc PR B 2
N41C N 0.7707(2) -0.1032(4) 0.5707(3) 0.062(3) Uani 0.17 1 d PDU C 3
N42C N 0.7816(3) -0.1136(5) 0.6731(3) 0.062(4) Uani 0.17 1 d PDU C 3
C41C C 0.7530(3) -0.0609(6) 0.6063(3) 0.068(3) Uani 0.17 1 d PDU C 3
H41E H 0.7489 -0.0165 0.5940 0.081 Uiso 0.17 1 calc PR C 3
H41F H 0.7299 -0.0805 0.6127 0.081 Uiso 0.17 1 calc PR C 3
C42C C 0.7726(3) -0.0529(4) 0.6498(3) 0.053(3) Uani 0.17 1 d PDU C 3
H42E H 0.7945 -0.0284 0.6439 0.063 Uiso 0.17 1 calc PR C 3
H42F H 0.7582 -0.0252 0.6694 0.063 Uiso 0.17 1 calc PR C 3
C43C C 0.7540(4) -0.0861(8) 0.5269(3) 0.060(4) Uani 0.17 1 d PDU C 3
H43G H 0.7469 -0.1266 0.5121 0.089 Uiso 0.17 1 calc PR C 3
H43H H 0.7709 -0.0624 0.5088 0.089 Uiso 0.17 1 calc PR C 3
H43K H 0.7336 -0.0581 0.5319 0.089 Uiso 0.17 1 calc PR C 3
C44C C 0.8096(2) -0.0885(7) 0.5678(4) 0.063(4) Uani 0.17 1 d PDU C 3
H44G H 0.8224 -0.1181 0.5874 0.095 Uiso 0.17 1 calc PR C 3
H44H H 0.8139 -0.0427 0.5764 0.095 Uiso 0.17 1 calc PR C 3
H44K H 0.8176 -0.0953 0.5377 0.095 Uiso 0.17 1 calc PR C 3
C45C C 0.7658(4) -0.1762(4) 0.5792(5) 0.072(4) Uani 0.17 1 d PDU C 3
H45G H 0.7730 -0.1865 0.6091 0.108 Uiso 0.17 1 calc PR C 3
H45H H 0.7800 -0.2015 0.5585 0.108 Uiso 0.17 1 calc PR C 3
H45K H 0.7412 -0.1879 0.5753 0.108 Uiso 0.17 1 calc PR C 3
C46C C 0.8071(3) -0.0995(7) 0.7090(5) 0.066(4) Uani 0.17 1 d PDU C 3
H46G H 0.8218 -0.0622 0.7006 0.099 Uiso 0.17 1 calc PR C 3
H46H H 0.8217 -0.1384 0.7140 0.099 Uiso 0.17 1 calc PR C 3
H46K H 0.7944 -0.0886 0.7359 0.099 Uiso 0.17 1 calc PR C 3
C47C C 0.7506(3) -0.1464(6) 0.6928(4) 0.053(3) Uani 0.17 1 d PDU C 3
H47G H 0.7348 -0.1609 0.6695 0.080 Uiso 0.17 1 calc PR C 3
H47H H 0.7384 -0.1153 0.7119 0.080 Uiso 0.17 1 calc PR C 3
H47K H 0.7581 -0.1846 0.7099 0.080 Uiso 0.17 1 calc PR C 3
N51 N 0.45948(8) 0.04130(14) 0.43539(11) 0.0794(8) Uani 1 1 d . . .
C51 C 0.48133(8) 0.00053(15) 0.43292(11) 0.0605(7) Uani 1 1 d . . .
C52 C 0.50926(7) -0.04867(13) 0.42953(9) 0.0456(6) Uani 1 1 d . . .
C53 C 0.54272(7) -0.03331(14) 0.44651(9) 0.0531(6) Uani 1 1 d . . .
H53 H 0.5467 0.0079 0.4603 0.064 Uiso 1 1 calc R . .
C54 C 0.56994(7) -0.07908(15) 0.44297(9) 0.0540(7) Uani 1 1 d . . .
H54 H 0.5923 -0.0693 0.4547 0.065 Uiso 1 1 calc R . .
C55 C 0.56400(7) -0.13934(15) 0.42204(9) 0.0515(6) Uani 1 1 d . . .
H55 H 0.5826 -0.1698 0.4186 0.062 Uiso 1 1 calc R . .
C56 C 0.53049(7) -0.15518(13) 0.40596(9) 0.0500(6) Uani 1 1 d . . .
H56 H 0.5265 -0.1969 0.3929 0.060 Uiso 1 1 calc R . .
C57 C 0.50328(7) -0.11028(13) 0.40908(9) 0.0487(6) Uani 1 1 d . . .
H57 H 0.4809 -0.1207 0.3976 0.058 Uiso 1 1 calc R . .
N61A N 0.7157(3) 0.0002(7) 0.73424(11) 0.059(2) Uani 0.75 1 d PDU D 1
C61A C 0.70964(7) 0.00474(13) 0.77093(8) 0.0450(5) Uani 0.75 1 d PDU D 1
C62A C 0.70253(7) 0.01170(17) 0.81768(5) 0.0414(10) Uani 0.75 1 d PGDU D 1
C63A C 0.72871(6) -0.00306(14) 0.84895(6) 0.0454(8) Uani 0.75 1 d PGDU D 1
H63A H 0.7513 -0.0157 0.8395 0.054 Uiso 0.75 1 calc PR D 1
C64A C 0.72110(7) 0.00109(14) 0.89428(6) 0.0538(8) Uani 0.75 1 d PGDU D 1
H64A H 0.7386 -0.0088 0.9152 0.065 Uiso 0.75 1 calc PR D 1
C65A C 0.68731(8) 0.02001(15) 0.90834(5) 0.0519(9) Uani 0.75 1 d PGDU D 1
H65A H 0.6822 0.0228 0.9387 0.062 Uiso 0.75 1 calc PR D 1
C66A C 0.66113(6) 0.03477(17) 0.87706(8) 0.0614(11) Uani 0.75 1 d PGDU D 1
H66A H 0.6385 0.0474 0.8865 0.074 Uiso 0.75 1 calc PR D 1
C67A C 0.66874(6) 0.0306(2) 0.83174(7) 0.0503(9) Uani 0.75 1 d PGDU D 1
H67A H 0.6512 0.0405 0.8108 0.060 Uiso 0.75 1 calc PR D 1
N61B N 0.7183(7) -0.005(2) 0.7355(4) 0.051(5) Uani 0.25 1 d PDU E 2
C61B C 0.70964(7) 0.00474(13) 0.77093(8) 0.0450(5) Uani 0.25 1 d PDU E 2
C62B C 0.6960(2) 0.0120(5) 0.81532(9) 0.044(2) Uani 0.25 1 d PGDU E 2
C63B C 0.71297(19) -0.0187(4) 0.85112(11) 0.056(3) Uani 0.25 1 d PGDU E 2
H63B H 0.7335 -0.0440 0.8464 0.067 Uiso 0.25 1 calc PR E 2
C64B C 0.6993(2) -0.0118(5) 0.89401(9) 0.063(3) Uani 0.25 1 d PGDU E 2
H64B H 0.7107 -0.0324 0.9180 0.076 Uiso 0.25 1 calc PR E 2
C65B C 0.6687(2) 0.0259(5) 0.90111(14) 0.064(3) Uani 0.25 1 d PGDU E 2
H65B H 0.6596 0.0306 0.9298 0.077 Uiso 0.25 1 calc PR E 2
C66B C 0.6517(2) 0.0567(5) 0.8653(2) 0.058(3) Uani 0.25 1 d PGDU E 2
H66B H 0.6312 0.0819 0.8701 0.070 Uiso 0.25 1 calc PR E 2
C67B C 0.6654(2) 0.0497(6) 0.82242(16) 0.057(3) Uani 0.25 1 d PGDU E 2
H67B H 0.6540 0.0703 0.7985 0.068 Uiso 0.25 1 calc PR E 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'
Mg Mg 0.0486 0.0363 '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_3
O1 Mg1 N103 109.75(6) .
O1 Mg1 N104 110.56(6) .
N103 Mg1 N104 85.11(6) .
O1 Mg1 N101 106.22(6) .
N103 Mg1 N101 143.92(7) .
N104 Mg1 N101 84.96(6) .
O1 Mg1 N102 104.53(6) .
N103 Mg1 N102 84.91(6) .
N104 Mg1 N102 144.86(7) .
N101 Mg1 N102 83.57(6) .
O1 Mg1 Mg2 22.59(4) .
N103 Mg1 Mg2 89.72(5) .
N104 Mg1 Mg2 99.41(5) .
N101 Mg1 Mg2 126.14(5) .
N102 Mg1 Mg2 114.14(5) .
O1 Mg2 N111 111.67(7) .
O1 Mg2 N112 109.27(6) .
N111 Mg2 N112 84.74(7) .
O1 Mg2 N110 105.31(7) .
N111 Mg2 N110 85.63(7) .
N112 Mg2 N110 145.27(7) .
O1 Mg2 N109 102.01(7) .
N111 Mg2 N109 146.30(7) .
N112 Mg2 N109 85.44(7) .
N110 Mg2 N109 84.33(7) .
O1 Mg2 Mg1 22.48(4) .
N111 Mg2 Mg1 91.08(5) .
N112 Mg2 Mg1 117.92(5) .
N110 Mg2 Mg1 95.54(5) .
N109 Mg2 Mg1 121.86(5) .
Mg1 O1 Mg2 134.93(8) .
C104 N101 C101 108.13(14) .
C104 N101 Mg1 125.64(11) .
C101 N101 Mg1 124.86(11) .
C108 N102 C105 108.44(14) .
C108 N102 Mg1 123.80(12) .
C105 N102 Mg1 124.71(12) .
C109 N103 C112 107.92(15) .
C109 N103 Mg1 125.75(12) .
C112 N103 Mg1 126.33(12) .
C116 N104 C113 108.11(14) .
C116 N104 Mg1 125.59(12) .
C113 N104 Mg1 125.95(12) .
C104 N105 C105 122.62(15) .
C108 N106 C109 122.90(15) .
C113 N107 C112 123.03(16) .
C116 N108 C101 123.67(15) .
N108 C101 N101 127.58(16) .
N108 C101 C102 122.78(15) .
N101 C101 C102 109.60(14) .
C117 C102 C103 121.28(17) .
C117 C102 C101 132.48(16) .
C103 C102 C101 106.24(15) .
C120 C103 C102 120.71(17) .
C120 C103 C104 132.88(17) .
C102 C103 C104 106.41(15) .
N105 C104 N101 127.96(16) .
N105 C104 C103 122.43(16) .
N101 C104 C103 109.61(15) .
N105 C105 N102 127.60(15) .
N105 C105 C106 122.89(16) .
N102 C105 C106 109.50(15) .
C121 C106 C107 121.48(17) .
C121 C106 C105 132.42(18) .
C107 C106 C105 106.10(15) .
C124 C107 C106 121.23(17) .
C124 C107 C108 132.17(18) .
C106 C107 C108 106.60(15) .
N106 C108 N102 127.74(16) .
N106 C108 C107 122.85(16) .
N102 C108 C107 109.28(15) .
N106 C109 N103 128.09(16) .
N106 C109 C110 122.24(16) .
N103 C109 C110 109.50(15) .
C111 C110 C125 121.20(18) .
C111 C110 C109 106.55(16) .
C125 C110 C109 131.94(18) .
C110 C111 C128 121.45(18) .
C110 C111 C112 106.47(16) .
C128 C111 C112 131.83(18) .
N107 C112 N103 128.14(17) .
N107 C112 C111 122.06(16) .
N103 C112 C111 109.55(15) .
N107 C113 N104 127.86(16) .
N107 C113 C114 122.32(16) .
N104 C113 C114 109.38(16) .
C115 C114 C129 121.46(17) .
C115 C114 C113 106.30(15) .
C129 C114 C113 131.99(18) .
C114 C115 C132 121.11(17) .
C114 C115 C116 106.53(15) .
C132 C115 C116 132.09(17) .
N108 C116 N104 127.51(15) .
N108 C116 C115 122.69(16) .
N104 C116 C115 109.64(15) .
C118 C117 C102 117.92(17) .
C117 C118 C119 120.71(18) .
C120 C119 C118 121.53(19) .
C119 C120 C103 117.84(18) .
C106 C121 C122 117.34(19) .
C123 C122 C121 121.03(19) .
C124 C123 C122 121.89(19) .
C123 C124 C107 117.02(19) .
C126 C125 C110 117.39(19) .
C125 C126 C127 121.4(2) .
C128 C127 C126 121.20(19) .
C127 C128 C111 117.29(19) .
C130 C129 C114 117.12(19) .
C129 C130 C131 121.36(18) .
C132 C131 C130 121.72(18) .
C131 C132 C115 117.21(18) .
C133 N109 C136 108.10(17) .
C133 N109 Mg2 125.09(13) .
C136 N109 Mg2 124.84(15) .
C140 N110 C137 108.55(18) .
C140 N110 Mg2 124.78(16) .
C137 N110 Mg2 124.17(15) .
C144 N111 C141 108.58(17) .
C144 N111 Mg2 126.10(13) .
C141 N111 Mg2 125.00(14) .
C145 N112 C148 108.52(15) .
C145 N112 Mg2 126.49(13) .
C148 N112 Mg2 124.92(12) .
C137 N113 C136 122.96(19) .
C140 N114 C141 123.53(19) .
C144 N115 C145 122.57(17) .
C133 N116 C148 123.24(17) .
N116 C133 N109 127.30(18) .
N116 C133 C134 122.64(19) .
N109 C133 C134 109.94(17) .
C149 C134 C135 121.11(19) .
C149 C134 C133 133.2(2) .
C135 C134 C133 105.67(19) .
C152 C135 C134 120.6(2) .
C152 C135 C136 132.9(2) .
C134 C135 C136 106.41(18) .
N113 C136 N109 127.7(2) .
N113 C136 C135 122.48(19) .
N109 C136 C135 109.84(19) .
N113 C137 N110 127.8(2) .
N113 C137 C138 123.1(2) .
N110 C137 C138 109.0(2) .
C139 C138 C153 121.0(3) .
C139 C138 C137 106.5(2) .
C153 C138 C137 132.5(3) .
C138 C139 C156 122.5(3) .
C138 C139 C140 106.4(2) .
C156 C139 C140 131.1(3) .
N114 C140 N110 127.9(2) .
N114 C140 C139 122.6(2) .
N110 C140 C139 109.5(2) .
N114 C141 N111 128.1(2) .
N114 C141 C142 122.8(2) .
N111 C141 C142 109.10(19) .
C143 C142 C157 121.0(2) .
C143 C142 C141 107.29(19) .
C157 C142 C141 131.8(2) .
C160 C143 C142 121.7(2) .
C160 C143 C144 132.8(2) .
C142 C143 C144 105.53(19) .
N115 C144 N111 127.86(18) .
N115 C144 C143 122.50(19) .
N111 C144 C143 109.33(18) .
N115 C145 N112 127.85(17) .
N115 C145 C146 122.40(17) .
N112 C145 C146 109.62(16) .
C161 C146 C147 120.26(18) .
C161 C146 C145 133.19(18) .
C147 C146 C145 106.31(16) .
C164 C147 C146 121.83(17) .
C164 C147 C148 131.61(17) .
C146 C147 C148 106.31(16) .
N116 C148 N112 128.60(17) .
N116 C148 C147 122.00(17) .
N112 C148 C147 109.25(16) .
C134 C149 C150 117.7(2) .
C149 C150 C151 121.3(2) .
C152 C151 C150 121.4(2) .
C151 C152 C135 117.9(2) .
C154 C153 C138 117.7(3) .
C153 C154 C155 121.2(3) .
C154 C155 C156 122.1(3) .
C155 C156 C139 115.5(3) .
C158 C157 C142 117.4(3) .
C157 C158 C159 121.8(2) .
C158 C159 C160 121.1(3) .
C143 C160 C159 117.0(3) .
C162 C161 C146 117.65(18) .
C161 C162 C163 121.69(18) .
C164 C163 C162 120.89(19) .
C163 C164 C147 117.67(18) .
C205 C201 C206 109.63(15) .
C205 C201 C202 101.14(15) .
C206 C201 C202 108.47(16) .
C205 C201 C201 113.26(16) 5_666
C206 C201 C201 112.15(15) 5_666
C202 C201 C201 111.59(17) 5_666
C215 C202 C203 119.3(3) .
C215 C202 C201 124.4(3) .
C203 C202 C201 108.8(2) .
C231 C203 C202 121.0(3) .
C231 C203 C204 120.2(3) .
C202 C203 C204 108.9(3) .
C236 C204 C205 121.7(3) .
C236 C204 C203 120.4(3) .
C205 C204 C203 108.3(2) .
C216 C205 C204 119.1(2) .
C216 C205 C201 123.1(2) .
C204 C205 C201 110.2(2) .
C210 C206 C207 107.6(2) .
C210 C206 C201 121.9(2) .
C207 C206 C201 122.2(2) .
C220 C207 C206 122.4(3) .
C220 C207 C208 119.3(3) .
C206 C207 C208 109.2(3) .
C221 C208 C209 120.3(3) .
C221 C208 C207 120.6(3) .
C209 C208 C207 107.4(3) .
C226 C209 C208 120.4(3) .
C226 C209 C210 121.2(3) .
C208 C209 C210 106.8(3) .
C211 C210 C206 123.7(3) .
C211 C210 C209 118.4(3) .
C206 C210 C209 108.8(3) .
C210 C211 C212 120.2(3) .
C210 C211 C215 116.5(3) .
C212 C211 C215 107.7(3) .
C230 C212 C211 121.1(4) .
C230 C212 C213 119.4(3) .
C211 C212 C213 108.9(3) .
C246 C213 C214 120.4(3) .
C246 C213 C212 120.1(3) .
C214 C213 C212 108.1(3) .
C232 C214 C213 120.8(3) .
C232 C214 C215 119.5(3) .
C213 C214 C215 108.0(3) .
C202 C215 C211 122.2(3) .
C202 C215 C214 120.3(3) .
C211 C215 C214 107.3(3) .
C205 C216 C220 122.8(3) .
C205 C216 C217 119.0(3) .
C220 C216 C217 108.1(3) .
C240 C217 C218 120.0(3) .
C240 C217 C216 121.6(3) .
C218 C217 C216 107.0(3) .
C241 C218 C217 120.3(3) .
C241 C218 C219 120.2(3) .
C217 C218 C219 108.4(2) .
C222 C219 C220 121.9(3) .
C222 C219 C218 119.4(3) .
C220 C219 C218 107.8(3) .
C207 C220 C219 118.8(3) .
C207 C220 C216 116.7(3) .
C219 C220 C216 108.5(3) .
C208 C221 C222 119.8(3) .
C208 C221 C225 118.6(3) .
C222 C221 C225 109.5(3) .
C219 C222 C221 119.4(3) .
C219 C222 C223 119.9(3) .
C221 C222 C223 107.8(3) .
C245 C223 C222 120.9(3) .
C245 C223 C224 120.0(3) .
C222 C223 C224 108.5(3) .
C256 C224 C223 121.0(3) .
C256 C224 C225 118.8(4) .
C223 C224 C225 107.5(3) .
C227 C225 C221 121.7(3) .
C227 C225 C224 119.4(3) .
C221 C225 C224 106.6(3) .
C209 C226 C230 120.2(3) .
C209 C226 C227 120.1(3) .
C230 C226 C227 107.8(3) .
C225 C227 C228 121.6(3) .
C225 C227 C226 118.9(3) .
C228 C227 C226 107.1(3) .
C260 C228 C229 120.4(4) .
C260 C228 C227 119.1(4) .
C229 C228 C227 108.6(3) .
C247 C229 C230 120.9(4) .
C247 C229 C228 120.2(3) .
C230 C229 C228 107.9(4) .
C212 C230 C226 118.8(3) .
C212 C230 C229 119.3(4) .
C226 C230 C229 108.5(3) .
C203 C231 C232 119.6(3) .
C203 C231 C235 119.0(3) .
C232 C231 C235 108.9(3) .
C214 C232 C231 120.2(3) .
C214 C232 C233 119.7(3) .
C231 C232 C233 108.0(3) .
C250 C233 C234 120.7(3) .
C250 C233 C232 119.5(4) .
C234 C233 C232 108.1(3) .
C252 C234 C233 119.5(3) .
C252 C234 C235 120.4(3) .
C233 C234 C235 108.0(3) .
C237 C235 C234 119.9(3) .
C237 C235 C231 120.8(3) .
C234 C235 C231 107.0(3) .
C204 C236 C240 119.6(3) .
C204 C236 C237 119.1(3) .
C240 C236 C237 108.6(3) .
C235 C237 C238 120.1(3) .
C235 C237 C236 120.5(3) .
C238 C237 C236 107.3(3) .
C251 C238 C237 120.5(3) .
C251 C238 C239 119.8(3) .
C237 C238 C239 108.4(3) .
C242 C239 C238 120.1(3) .
C242 C239 C240 120.2(3) .
C238 C239 C240 107.4(3) .
C217 C240 C236 118.8(3) .
C217 C240 C239 119.8(3) .
C236 C240 C239 108.3(3) .
C218 C241 C245 120.4(3) .
C218 C241 C242 119.4(3) .
C245 C241 C242 108.4(3) .
C239 C242 C241 120.3(3) .
C239 C242 C243 120.4(3) .
C241 C242 C243 107.9(3) .
C255 C243 C244 119.8(3) .
C255 C243 C242 119.3(3) .
C244 C243 C242 107.5(3) .
C257 C244 C245 121.1(3) .
C257 C244 C243 120.0(3) .
C245 C244 C243 108.2(3) .
C223 C245 C241 119.2(3) .
C223 C245 C244 118.9(3) .
C241 C245 C244 107.9(3) .
C213 C246 C247 120.7(4) .
C213 C246 C250 118.8(3) .
C247 C246 C250 109.1(3) .
C229 C247 C246 119.5(3) .
C229 C247 C248 119.6(4) .
C246 C247 C248 107.6(3) .
C259 C248 C249 121.2(3) .
C259 C248 C247 119.2(4) .
C249 C248 C247 107.8(3) .
C253 C249 C248 119.9(4) .
C253 C249 C250 119.1(4) .
C248 C249 C250 108.5(3) .
C233 C250 C249 120.1(3) .
C233 C250 C246 120.7(3) .
C249 C250 C246 107.0(3) .
C238 C251 C252 119.5(3) .
C238 C251 C255 120.0(3) .
C252 C251 C255 108.2(3) .
C234 C252 C253 120.7(3) .
C234 C252 C251 119.6(3) .
C253 C252 C251 107.4(3) .
C249 C253 C254 119.3(3) .
C249 C253 C252 119.9(3) .
C254 C253 C252 109.2(3) .
C258 C254 C253 120.5(3) .
C258 C254 C255 119.1(3) .
C253 C254 C255 107.3(3) .
C243 C255 C251 120.4(3) .
C243 C255 C254 120.6(3) .
C251 C255 C254 107.8(3) .
C224 C256 C260 121.6(3) .
C224 C256 C257 119.0(3) .
C260 C256 C257 107.9(3) .
C244 C257 C258 120.5(3) .
C244 C257 C256 119.9(3) .
C258 C257 C256 107.1(3) .
C254 C258 C257 119.9(3) .
C254 C258 C259 120.2(3) .
C257 C258 C259 108.4(3) .
C248 C259 C260 121.2(3) .
C248 C259 C258 118.8(3) .
C260 C259 C258 108.0(3) .
C228 C260 C259 119.5(4) .
C228 C260 C256 119.4(3) .
C259 C260 C256 108.6(3) .
C315 C302 C303 119.3(3) .
C331 C303 C302 120.8(3) .
C331 C303 C304 120.3(3) .
C302 C303 C304 108.9(3) .
C336 C304 C305 121.5(3) .
C336 C304 C303 120.4(3) .
C305 C304 C303 108.4(3) .
C316 C305 C304 119.2(3) .
C307 C306 C310 107.4(3) .
C320 C307 C306 122.6(3) .
C320 C307 C308 119.1(3) .
C306 C307 C308 109.3(3) .
C321 C308 C309 120.3(3) .
C321 C308 C307 120.8(3) .
C309 C308 C307 107.4(3) .
C326 C309 C308 120.3(3) .
C326 C309 C310 121.1(4) .
C308 C309 C310 106.7(3) .
C311 C310 C306 124.0(3) .
C311 C310 C309 118.2(3) .
C306 C310 C309 109.0(3) .
C310 C311 C312 120.3(3) .
C310 C311 C315 116.2(3) .
C312 C311 C315 107.7(3) .
C330 C312 C311 121.0(4) .
C330 C312 C313 119.4(3) .
C311 C312 C313 109.0(3) .
C346 C313 C314 120.4(4) .
C346 C313 C312 120.3(4) .
C314 C313 C312 108.0(3) .
C332 C314 C313 120.8(3) .
C332 C314 C315 119.3(4) .
C313 C314 C315 108.1(3) .
C302 C315 C311 122.2(3) .
C302 C315 C314 120.5(3) .
C311 C315 C314 107.2(3) .
C305 C316 C320 123.0(3) .
C305 C316 C317 119.1(3) .
C320 C316 C317 108.1(3) .
C340 C317 C318 120.1(3) .
C340 C317 C316 121.4(3) .
C318 C317 C316 107.2(3) .
C341 C318 C317 120.1(3) .
C341 C318 C319 120.3(3) .
C317 C318 C319 108.3(3) .
C322 C319 C320 121.9(3) .
C322 C319 C318 119.3(3) .
C320 C319 C318 107.9(3) .
C307 C320 C319 118.9(3) .
C307 C320 C316 116.4(3) .
C319 C320 C316 108.5(3) .
C308 C321 C322 119.8(3) .
C308 C321 C325 118.7(4) .
C322 C321 C325 109.4(3) .
C319 C322 C321 119.3(3) .
C319 C322 C323 119.9(4) .
C321 C322 C323 107.8(4) .
C345 C323 C322 121.0(4) .
C345 C323 C324 119.9(3) .
C322 C323 C324 108.6(3) .
C356 C324 C323 120.9(3) .
C356 C324 C325 119.1(4) .
C323 C324 C325 107.4(3) .
C327 C325 C321 121.7(3) .
C327 C325 C324 119.1(4) .
C321 C325 C324 106.7(3) .
C309 C326 C330 120.4(3) .
C309 C326 C327 120.3(4) .
C330 C326 C327 107.7(3) .
C325 C327 C328 121.7(3) .
C325 C327 C326 118.7(4) .
C328 C327 C326 107.1(4) .
C360 C328 C329 120.3(4) .
C360 C328 C327 119.2(4) .
C329 C328 C327 108.7(3) .
C347 C329 C330 121.1(4) .
C347 C329 C328 120.2(3) .
C330 C329 C328 107.8(4) .
C312 C330 C326 118.6(4) .
C312 C330 C329 119.2(4) .
C326 C330 C329 108.7(4) .
C303 C331 C332 119.8(3) .
C303 C331 C335 118.8(3) .
C332 C331 C335 109.0(3) .
C314 C332 C331 120.2(3) .
C314 C332 C333 119.7(4) .
C331 C332 C333 108.0(3) .
C350 C333 C334 120.6(4) .
C350 C333 C332 119.5(4) .
C334 C333 C332 108.1(3) .
C352 C334 C333 119.6(4) .
C352 C334 C335 120.3(3) .
C333 C334 C335 108.0(3) .
C337 C335 C334 120.0(3) .
C337 C335 C331 120.8(3) .
C334 C335 C331 106.9(3) .
C304 C336 C340 119.6(3) .
C304 C336 C337 119.1(3) .
C340 C336 C337 108.6(3) .
C335 C337 C338 120.2(3) .
C335 C337 C336 120.6(3) .
C338 C337 C336 107.3(3) .
C351 C338 C337 120.3(3) .
C351 C338 C339 119.9(3) .
C337 C338 C339 108.5(3) .
C342 C339 C338 120.1(3) .
C342 C339 C340 120.1(3) .
C338 C339 C340 107.3(3) .
C317 C340 C336 118.9(3) .
C317 C340 C339 119.8(3) .
C336 C340 C339 108.3(3) .
C318 C341 C345 120.5(3) .
C318 C341 C342 119.5(3) .
C345 C341 C342 108.3(3) .
C339 C342 C341 120.4(3) .
C339 C342 C343 120.2(3) .
C341 C342 C343 108.1(3) .
C355 C343 C344 119.9(3) .
C355 C343 C342 119.4(3) .
C344 C343 C342 107.4(3) .
C357 C344 C345 120.9(3) .
C357 C344 C343 119.6(3) .
C345 C344 C343 108.2(3) .
C323 C345 C341 119.1(3) .
C323 C345 C344 119.2(4) .
C341 C345 C344 108.0(3) .
C313 C346 C347 120.6(4) .
C313 C346 C350 118.8(4) .
C347 C346 C350 109.1(3) .
C329 C347 C346 119.4(4) .
C329 C347 C348 119.6(4) .
C346 C347 C348 107.6(4) .
C359 C348 C349 121.2(4) .
C359 C348 C347 119.1(4) .
C349 C348 C347 107.9(3) .
C353 C349 C348 119.9(4) .
C353 C349 C350 119.3(4) .
C348 C349 C350 108.4(3) .
C333 C350 C349 120.0(4) .
C333 C350 C346 120.7(4) .
C349 C350 C346 107.1(4) .
C338 C351 C352 119.6(3) .
C338 C351 C355 119.8(3) .
C352 C351 C355 108.1(3) .
C334 C352 C353 120.7(4) .
C334 C352 C351 119.7(3) .
C353 C352 C351 107.5(3) .
C349 C353 C354 119.3(4) .
C349 C353 C352 119.7(4) .
C354 C353 C352 109.1(3) .
C358 C354 C353 120.5(3) .
C358 C354 C355 118.8(3) .
C353 C354 C355 107.4(3) .
C343 C355 C351 120.5(3) .
C343 C355 C354 120.8(3) .
C351 C355 C354 107.8(3) .
C324 C356 C360 121.6(3) .
C324 C356 C357 119.1(4) .
C360 C356 C357 107.8(3) .
C344 C357 C358 120.9(3) .
C344 C357 C356 119.9(3) .
C358 C357 C356 107.2(3) .
C354 C358 C357 119.9(3) .
C354 C358 C359 120.3(4) .
C357 C358 C359 108.3(3) .
C348 C359 C360 121.2(3) .
C348 C359 C358 118.7(4) .
C360 C359 C358 108.0(3) .
C328 C360 C359 119.6(4) .
C328 C360 C356 119.3(4) .
C359 C360 C356 108.7(3) .
C35 N31 C33 108.82(17) .
C35 N31 C34 109.03(17) .
C33 N31 C34 108.33(17) .
C35 N31 C31 111.93(16) .
C33 N31 C31 107.72(15) .
C34 N31 C31 110.92(16) .
C32 N32 C37 112.7(2) .
C32 N32 C36 110.6(2) .
C37 N32 C36 108.5(2) .
C32 C31 N31 116.50(16) .
N32 C32 C31 115.79(18) .
C45A N41A C43A 108.9(2) .
C45A N41A C44A 108.60(18) .
C43A N41A C44A 108.36(19) .
C45A N41A C41A 111.68(18) .
C43A N41A C41A 108.04(19) .
C44A N41A C41A 111.18(17) .
C42A N42A C47A 112.9(3) .
C42A N42A C46A 110.6(3) .
C47A N42A C46A 108.0(3) .
C42A C41A N41A 117.0(2) .
N42A C42A C41A 116.8(2) .
C42B N42B C47B 112.3(3) .
C42B N42B C46B 110.6(3) .
C47B N42B C46B 108.3(3) .
C45C N41C C43C 108.8(3) .
C45C N41C C44C 108.7(2) .
C43C N41C C44C 108.3(2) .
C45C N41C C41C 111.7(2) .
C43C N41C C41C 107.9(2) .
C44C N41C C41C 111.2(2) .
C42C N42C C47C 112.7(3) .
C42C N42C C46C 110.5(3) .
C47C N42C C46C 108.2(3) .
C42C C41C N41C 117.0(3) .
N42C C42C C41C 116.6(3) .
N51 C51 C52 178.3(3) .
C57 C52 C53 120.1(2) .
C57 C52 C51 120.9(2) .
C53 C52 C51 119.0(2) .
C54 C53 C52 120.0(3) .
C55 C54 C53 119.6(2) .
C54 C55 C56 120.4(3) .
C57 C56 C55 120.7(3) .
C56 C57 C52 119.2(2) .
N61A C61A C62A 178.7(7) .
C63A C62A C67A 120.0 .
C63A C62A C61A 120.42(17) .
C67A C62A C61A 119.52(17) .
C64A C63A C62A 120.0 .
C63A C64A C65A 120.0 .
C66A C65A C64A 120.0 .
C65A C66A C67A 120.0 .
C66A C67A C62A 120.0 .
C63B C62B C67B 120.0 .
C62B C63B C64B 120.0 .
C63B C64B C65B 120.0 .
C66B C65B C64B 120.0 .
C65B C66B C67B 120.0 .
C66B C67B C62B 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 1.9360(14) .
Mg1 N103 2.0687(16) .
Mg1 N104 2.0690(15) .
Mg1 N101 2.0802(16) .
Mg1 N102 2.0806(15) .
Mg1 Mg2 3.5842(8) .
Mg2 O1 1.9445(15) .
Mg2 N111 2.0613(18) .
Mg2 N112 2.0656(16) .
Mg2 N110 2.0671(18) .
Mg2 N109 2.0677(18) .
N101 C104 1.366(2) .
N101 C101 1.372(2) .
N102 C108 1.366(2) .
N102 C105 1.368(2) .
N103 C109 1.370(2) .
N103 C112 1.373(2) .
N104 C116 1.370(2) .
N104 C113 1.372(2) .
N105 C104 1.332(2) .
N105 C105 1.332(2) .
N106 C108 1.329(2) .
N106 C109 1.332(2) .
N107 C113 1.326(2) .
N107 C112 1.333(2) .
N108 C116 1.332(2) .
N108 C101 1.334(2) .
C101 C102 1.459(2) .
C102 C117 1.394(3) .
C102 C103 1.397(3) .
C103 C120 1.395(3) .
C103 C104 1.460(3) .
C105 C106 1.466(2) .
C106 C121 1.384(3) .
C106 C107 1.393(3) .
C107 C124 1.392(3) .
C107 C108 1.465(2) .
C109 C110 1.462(3) .
C110 C111 1.387(3) .
C110 C125 1.392(3) .
C111 C128 1.393(3) .
C111 C112 1.460(3) .
C113 C114 1.464(2) .
C114 C115 1.394(3) .
C114 C129 1.394(3) .
C115 C132 1.396(2) .
C115 C116 1.457(2) .
C117 C118 1.388(3) .
C118 C119 1.398(3) .
C119 C120 1.387(3) .
C121 C122 1.391(3) .
C122 C123 1.389(3) .
C123 C124 1.383(3) .
C125 C126 1.380(3) .
C126 C127 1.399(3) .
C127 C128 1.381(3) .
C129 C130 1.384(3) .
C130 C131 1.398(3) .
C131 C132 1.379(3) .
N109 C133 1.362(3) .
N109 C136 1.367(3) .
N110 C140 1.353(3) .
N110 C137 1.371(3) .
N111 C144 1.364(3) .
N111 C141 1.370(3) .
N112 C145 1.363(2) .
N112 C148 1.368(2) .
N113 C137 1.324(3) .
N113 C136 1.334(3) .
N114 C140 1.326(3) .
N114 C141 1.332(3) .
N115 C144 1.329(3) .
N115 C145 1.341(2) .
N116 C133 1.328(2) .
N116 C148 1.335(2) .
C133 C134 1.470(3) .
C134 C149 1.383(3) .
C134 C135 1.400(3) .
C135 C152 1.393(3) .
C135 C136 1.460(3) .
C137 C138 1.464(3) .
C138 C139 1.382(4) .
C138 C153 1.394(4) .
C139 C156 1.402(4) .
C139 C140 1.466(3) .
C141 C142 1.452(3) .
C142 C143 1.393(3) .
C142 C157 1.396(3) .
C143 C160 1.382(3) .
C143 C144 1.473(3) .
C145 C146 1.454(3) .
C146 C161 1.396(3) .
C146 C147 1.399(3) .
C147 C164 1.386(3) .
C147 C148 1.459(3) .
C149 C150 1.384(3) .
C150 C151 1.392(4) .
C151 C152 1.371(4) .
C153 C154 1.376(5) .
C154 C155 1.395(5) .
C155 C156 1.398(4) .
C157 C158 1.373(4) .
C158 C159 1.390(4) .
C159 C160 1.400(3) .
C161 C162 1.384(3) .
C162 C163 1.397(3) .
C163 C164 1.382(3) .
C201 C205 1.518(3) .
C201 C206 1.536(3) .
C201 C202 1.537(3) .
C201 C201 1.600(3) 5_666
C202 C215 1.364(4) .
C202 C203 1.434(4) .
C203 C231 1.393(4) .
C203 C204 1.449(4) .
C204 C236 1.398(4) .
C204 C205 1.424(4) .
C205 C216 1.381(4) .
C206 C210 1.419(4) .
C206 C207 1.419(4) .
C207 C220 1.419(5) .
C207 C208 1.445(4) .
C208 C221 1.407(4) .
C208 C209 1.437(5) .
C209 C226 1.376(5) .
C209 C210 1.460(4) .
C210 C211 1.401(5) .
C211 C212 1.423(5) .
C211 C215 1.457(5) .
C212 C230 1.410(6) .
C212 C213 1.450(5) .
C213 C246 1.396(4) .
C213 C214 1.423(5) .
C214 C232 1.386(5) .
C214 C215 1.465(5) .
C216 C220 1.450(4) .
C216 C217 1.453(4) .
C217 C240 1.384(5) .
C217 C218 1.449(4) .
C218 C241 1.393(4) .
C218 C219 1.456(4) .
C219 C222 1.402(5) .
C219 C220 1.426(4) .
C221 C222 1.429(5) .
C221 C225 1.443(5) .
C222 C223 1.440(4) .
C223 C245 1.400(5) .
C223 C224 1.444(5) .
C224 C256 1.382(5) .
C224 C225 1.471(4) .
C225 C227 1.374(6) .
C226 C230 1.442(6) .
C226 C227 1.469(4) .
C227 C228 1.449(6) .
C228 C260 1.398(5) .
C228 C229 1.445(5) .
C229 C247 1.399(6) .
C229 C230 1.444(5) .
C231 C232 1.422(5) .
C231 C235 1.465(4) .
C232 C233 1.451(5) .
C233 C250 1.380(6) .
C233 C234 1.450(5) .
C234 C252 1.382(5) .
C234 C235 1.450(5) .
C235 C237 1.368(5) .
C236 C240 1.424(4) .
C236 C237 1.456(4) .
C237 C238 1.443(4) .
C238 C251 1.387(4) .
C238 C239 1.448(5) .
C239 C242 1.379(5) .
C239 C240 1.456(4) .
C241 C245 1.446(5) .
C241 C242 1.450(5) .
C242 C243 1.459(4) .
C243 C255 1.380(5) .
C243 C244 1.455(5) .
C244 C257 1.373(5) .
C244 C245 1.452(5) .
C246 C247 1.426(6) .
C246 C250 1.455(5) .
C247 C248 1.469(5) .
C248 C259 1.393(5) .
C248 C249 1.436(6) .
C249 C253 1.408(5) .
C249 C250 1.455(5) .
C251 C252 1.447(5) .
C251 C255 1.451(5) .
C252 C253 1.443(5) .
C253 C254 1.439(5) .
C254 C258 1.396(5) .
C254 C255 1.457(4) .
C256 C260 1.445(5) .
C256 C257 1.472(5) .
C257 C258 1.453(5) .
C258 C259 1.456(4) .
C259 C260 1.440(5) .
C302 C315 1.364(4) .
C302 C303 1.433(4) .
C303 C331 1.392(5) .
C303 C304 1.448(4) .
C304 C336 1.398(4) .
C304 C305 1.424(4) .
C305 C316 1.381(4) .
C306 C307 1.418(4) .
C306 C310 1.419(4) .
C307 C320 1.419(5) .
C307 C308 1.445(4) .
C308 C321 1.407(4) .
C308 C309 1.437(6) .
C309 C326 1.376(5) .
C309 C310 1.459(4) .
C310 C311 1.401(5) .
C311 C312 1.423(5) .
C311 C315 1.457(5) .
C312 C330 1.410(6) .
C312 C313 1.449(5) .
C313 C346 1.397(5) .
C313 C314 1.424(6) .
C314 C332 1.385(5) .
C314 C315 1.465(5) .
C316 C320 1.450(4) .
C316 C317 1.453(4) .
C317 C340 1.384(5) .
C317 C318 1.449(5) .
C318 C341 1.393(4) .
C318 C319 1.457(5) .
C319 C322 1.401(5) .
C319 C320 1.427(4) .
C321 C322 1.428(5) .
C321 C325 1.443(5) .
C322 C323 1.440(5) .
C323 C345 1.400(5) .
C323 C324 1.444(5) .
C324 C356 1.382(5) .
C324 C325 1.470(5) .
C325 C327 1.374(6) .
C326 C330 1.441(6) .
C326 C327 1.469(5) .
C327 C328 1.448(6) .
C328 C360 1.398(5) .
C328 C329 1.446(5) .
C329 C347 1.399(6) .
C329 C330 1.444(5) .
C331 C332 1.422(5) .
C331 C335 1.465(5) .
C332 C333 1.452(5) .
C333 C350 1.380(6) .
C333 C334 1.450(6) .
C334 C352 1.381(5) .
C334 C335 1.450(5) .
C335 C337 1.367(5) .
C336 C340 1.424(4) .
C336 C337 1.455(5) .
C337 C338 1.443(4) .
C338 C351 1.387(5) .
C338 C339 1.447(5) .
C339 C342 1.379(5) .
C339 C340 1.455(4) .
C341 C345 1.446(5) .
C341 C342 1.450(5) .
C342 C343 1.458(5) .
C343 C355 1.380(5) .
C343 C344 1.456(5) .
C344 C357 1.373(5) .
C344 C345 1.452(5) .
C346 C347 1.426(6) .
C346 C350 1.455(5) .
C347 C348 1.470(5) .
C348 C359 1.393(5) .
C348 C349 1.436(6) .
C349 C353 1.408(5) .
C349 C350 1.455(5) .
C351 C352 1.447(5) .
C351 C355 1.452(5) .
C352 C353 1.444(5) .
C353 C354 1.440(5) .
C354 C358 1.397(5) .
C354 C355 1.457(5) .
C356 C360 1.445(6) .
C356 C357 1.472(5) .
C357 C358 1.452(6) .
C358 C359 1.456(4) .
C359 C360 1.440(5) .
N31 C35 1.484(3) .
N31 C33 1.493(3) .
N31 C34 1.496(2) .
N31 C31 1.512(2) .
N32 C32 1.438(3) .
N32 C37 1.458(3) .
N32 C36 1.463(3) .
C31 C32 1.508(3) .
N41A C45A 1.486(3) .
N41A C43A 1.492(3) .
N41A C44A 1.496(3) .
N41A C41A 1.511(2) .
N42A C42A 1.435(3) .
N42A C47A 1.460(3) .
N42A C46A 1.467(4) .
C41A C42A 1.507(3) .
N42B C42B 1.437(3) .
N42B C47B 1.460(3) .
N42B C46B 1.464(4) .
N41C C45C 1.486(3) .
N41C C43C 1.492(3) .
N41C C44C 1.496(3) .
N41C C41C 1.511(3) .
N42C C42C 1.437(3) .
N42C C47C 1.460(3) .
N42C C46C 1.466(4) .
C41C C42C 1.506(3) .
N51 C51 1.157(4) .
C51 C52 1.439(4) .
C52 C57 1.388(4) .
C52 C53 1.391(4) .
C53 C54 1.374(4) .
C54 C55 1.371(4) .
C55 C56 1.385(4) .
C56 C57 1.361(4) .
N61A C61A 1.126(3) .
C61A C62A 1.433(3) .
C62A C63A 1.3900 .
C62A C67A 1.3900 .
C63A C64A 1.3900 .
C64A C65A 1.3900 .
C65A C66A 1.3900 .
C66A C67A 1.3900 .
C62B C63B 1.3900 .
C62B C67B 1.3900 .
C63B C64B 1.3900 .
C64B C65B 1.3900 .
C65B C66B 1.3900 .
C66B C67B 1.3900 .
