#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:43:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179152 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/13/4311355.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_4311355
loop_
_publ_author_name
'Hongchuan Zhang'
'Rongmin Wang'
'Peihua Zhu'
'Zefeng Lai'
'Juan Han'
'Chi-Fung Choi'
'Dennis K. P. Ng'
'Xuegui Cui'
'Changqin Ma'
'Jianzhuang Jiang'
_publ_section_title
;
 The First Slipped Pseudo-Quadruple-Decker Complex of Phthalocyanines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4740
_journal_page_last               4742
_journal_paper_doi               10.1021/ic049705i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C194 H200 N32 Na2 O18 Sm2'
_chemical_formula_weight         3614.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.3920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.6327(8)
_cell_length_b                   31.5770(16)
_cell_length_c                   19.6687(10)
_cell_measurement_reflns_used    47908
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.70
_cell_volume                     9040.2(8)
_computing_cell_refinement
;
SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., Madison, Wisconsin,
USA, 1997.
;
_computing_data_collection
;
SMART for Windows NT, Bruker AXS Inc., Madison, Wisconsin, USA, 1998.
;
_computing_data_reduction
;
SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., Madison, Wisconsin,
USA, 1997.
;
_computing_molecular_graphics
;
XP, Ver. 6.1, Bruker AXS Inc., Madison, Wisconsin, USA, 2000.
;
_computing_publication_material
;
SHELXTL-Bruker AXS Inc., Madison, Wisconsin, USA, 1998.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47908
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9249
_exptl_absorpt_correction_T_min  0.8291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   25.00
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3756
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.874
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.00000(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1274
_refine_ls_number_reflns         15615
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1257P)²+19.0636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2266
_reflns_number_gt                10394
_reflns_number_total             15615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049705isi20040307_112445.cif
_cod_data_source_block           sad
_cod_database_code               4311355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 1.820583(15) 0.041048(8) 2.147226(13) 0.04267(7) Uani 1 1 d . . .
Na2 Na 1.42335(11) 0.10573(6) 2.01592(10) 0.0457(5) Uani 1 1 d . . .
N1 N 1.8874(2) 0.00991(13) 2.0639(2) 0.0468(11) Uani 1 1 d . . .
N2 N 2.0124(3) -0.03199(14) 2.1486(3) 0.0571(13) Uani 1 1 d . . .
N3 N 1.9857(3) 0.02794(14) 2.2144(2) 0.0508(12) Uani 1 1 d . . .
N4 N 2.0268(3) 0.08664(16) 2.2999(2) 0.0617(14) Uani 1 1 d . . .
N5 N 1.9017(3) 0.10837(14) 2.1937(2) 0.0527(12) Uani 1 1 d . . .
N6 N 1.8095(3) 0.15803(13) 2.1017(2) 0.0546(12) Uani 1 1 d . . .
N7 N 1.8040(2) 0.08973(13) 2.0448(2) 0.0464(11) Uani 1 1 d . . .
N8 N 1.7924(3) 0.03979(14) 1.9482(2) 0.0506(12) Uani 1 1 d . . .
N9 N 1.6670(2) 0.02331(12) 2.0552(2) 0.0398(10) Uani 1 1 d . . .
N10 N 1.6906(2) -0.04899(12) 2.0273(2) 0.0397(10) Uani 1 1 d . . .
N11 N 1.7878(2) -0.03490(12) 2.1524(2) 0.0402(10) Uani 1 1 d . . .
N12 N 1.8736(3) -0.04980(13) 2.2791(2) 0.0502(12) Uani 1 1 d . . .
N13 N 1.8167(3) 0.02267(14) 2.2686(2) 0.0487(11) Uani 1 1 d . . .
N14 N 1.7603(3) 0.08739(14) 2.3020(2) 0.0547(12) Uani 1 1 d . . .
N15 N 1.6994(2) 0.08147(12) 2.1706(2) 0.0439(11) Uani 1 1 d . . .
N16 N 1.5887(2) 0.08997(12) 2.0484(2) 0.0455(11) Uani 1 1 d . . .
C1 C 1.8462(3) 0.01029(16) 1.9902(3) 0.0503(14) Uani 1 1 d . . .
C2 C 1.8782(3) -0.02693(17) 1.9599(3) 0.0534(14) Uani 1 1 d . . .
C3 C 1.8590(4) -0.03974(19) 1.8887(3) 0.0688(17) Uani 1 1 d . . .
H3A H 1.8155 -0.0254 1.8484 0.083 Uiso 1 1 calc R . .
C4 C 1.9074(4) -0.07508(19) 1.8797(3) 0.0748(17) Uani 1 1 d . . .
H4A H 1.8961 -0.0854 1.8318 0.090 Uiso 1 1 calc R . .
C5 C 1.9717(4) -0.0955(2) 1.9389(4) 0.082(2) Uani 1 1 d . . .
H5A H 2.0035 -0.1193 1.9303 0.098 Uiso 1 1 calc R . .
C6 C 1.9906(4) -0.08242(18) 2.0091(4) 0.0678(17) Uani 1 1 d . . .
H6A H 2.0348 -0.0964 2.0495 0.081 Uiso 1 1 calc R . .
C7 C 1.9414(3) -0.04744(17) 2.0183(3) 0.0590(16) Uani 1 1 d . . .
C8 C 1.9489(3) -0.02368(16) 2.0834(3) 0.0526(14) Uani 1 1 d . . .
C9 C 2.0323(3) -0.00609(18) 2.2038(3) 0.0550(15) Uani 1 1 d . . .
C10 C 2.1231(3) -0.0080(2) 2.2652(3) 0.0715(19) Uani 1 1 d . . .
C11 C 2.1983(4) -0.0344(2) 2.2749(4) 0.089(2) Uani 1 1 d . . .
H11A H 2.1962 -0.0580 2.2442 0.107 Uiso 1 1 calc R . .
C12 C 2.2786(4) -0.0227(3) 2.3353(4) 0.109(3) Uani 1 1 d . . .
H12A H 2.3319 -0.0398 2.3464 0.130 Uiso 1 1 calc R . .
C13 C 2.2829(5) 0.0116(3) 2.3776(5) 0.121(4) Uani 1 1 d . . .
H13A H 2.3381 0.0174 2.4176 0.145 Uiso 1 1 calc R . .
C14 C 2.2098(5) 0.0379(3) 2.3638(4) 0.104(3) Uani 1 1 d . . .
H14A H 2.2144 0.0630 2.3916 0.125 Uiso 1 1 calc R . .
C15 C 2.1281(4) 0.0271(2) 2.3080(4) 0.077(2) Uani 1 1 d . . .
C16 C 2.0396(3) 0.0501(2) 2.2756(3) 0.0621(17) Uani 1 1 d . . .
C17 C 1.9638(3) 0.11415(19) 2.2616(3) 0.0599(16) Uani 1 1 d . . .
C18 C 1.9608(4) 0.15742(19) 2.2852(3) 0.0683(17) Uani 1 1 d . . .
C19 C 2.0114(5) 0.1783(2) 2.3496(4) 0.089(2) Uani 1 1 d . . .
H19A H 2.0575 0.1644 2.3888 0.107 Uiso 1 1 calc R . .
C20 C 1.9899(5) 0.2218(2) 2.3532(4) 0.103(2) Uani 1 1 d . . .
H20A H 2.0193 0.2371 2.3971 0.123 Uiso 1 1 calc R . .
C21 C 1.9263(5) 0.2424(2) 2.2930(4) 0.103(2) Uani 1 1 d . . .
H21A H 1.9154 0.2718 2.2958 0.123 Uiso 1 1 calc R . .
C22 C 1.8796(5) 0.2207(2) 2.2303(4) 0.086(2) Uani 1 1 d . . .
H22A H 1.8359 0.2349 2.1899 0.103 Uiso 1 1 calc R . .
C23 C 1.8964(4) 0.17800(18) 2.2264(3) 0.0669(17) Uani 1 1 d . . .
C24 C 1.8634(3) 0.14696(17) 2.1684(3) 0.0559(15) Uani 1 1 d . . .
C25 C 1.7870(3) 0.13241(17) 2.0447(3) 0.0523(15) Uani 1 1 d . . .
C26 C 1.7441(3) 0.14701(18) 1.9706(3) 0.0597(16) Uani 1 1 d . . .
C27 C 1.7158(4) 0.1872(2) 1.9390(4) 0.077(2) Uani 1 1 d . . .
H27A H 1.7213 0.2116 1.9686 0.093 Uiso 1 1 calc R . .
C28 C 1.6804(5) 0.1900(3) 1.8649(4) 0.096(2) Uani 1 1 d . . .
H28A H 1.6606 0.2168 1.8426 0.115 Uiso 1 1 calc R . .
C29 C 1.6726(5) 0.1552(3) 1.8218(4) 0.100(3) Uani 1 1 d . . .
H29A H 1.6464 0.1583 1.7703 0.120 Uiso 1 1 calc R . .
C30 C 1.7009(4) 0.1164(2) 1.8502(3) 0.076(2) Uani 1 1 d . . .
H30A H 1.6966 0.0927 1.8193 0.091 Uiso 1 1 calc R . .
C31 C 1.7366(3) 0.11209(19) 1.9257(3) 0.0598(16) Uani 1 1 d . . .
C32 C 1.7780(3) 0.07735(17) 1.9741(3) 0.0494(14) Uani 1 1 d . . .
C33 C 1.6029(3) 0.05292(15) 2.0210(3) 0.0422(13) Uani 1 1 d . . .
C34 C 1.5436(3) 0.03793(14) 1.9490(2) 0.0390(12) Uani 1 1 d . . .
C35 C 1.4692(3) 0.05544(16) 1.8923(3) 0.0450(13) Uani 1 1 d . . .
C36 C 1.4267(3) 0.03073(16) 1.8306(3) 0.0508(15) Uani 1 1 d . . .
H36A H 1.3761 0.0420 1.7915 0.061 Uiso 1 1 calc R . .
C37 C 1.4562(3) -0.00970(17) 1.8251(3) 0.0493(14) Uani 1 1 d . . .
H37A H 1.4255 -0.0259 1.7824 0.059 Uiso 1 1 calc R . .
C38 C 1.5307(3) -0.02713(15) 1.8813(3) 0.0441(13) Uani 1 1 d . . .
C39 C 1.5732(3) -0.00309(16) 1.9432(2) 0.0420(12) Uani 1 1 d . . .
C40 C 1.6500(3) -0.01147(14) 2.0117(2) 0.0380(12) Uani 1 1 d . . .
C41 C 1.7550(3) -0.05973(15) 2.0927(3) 0.0394(12) Uani 1 1 d . . .
C42 C 1.7935(3) -0.10207(15) 2.1089(3) 0.0428(13) Uani 1 1 d . . .
C43 C 1.7788(3) -0.13937(16) 2.0683(3) 0.0495(14) Uani 1 1 d . . .
C44 C 1.8235(4) -0.17607(19) 2.1033(3) 0.0678(19) Uani 1 1 d . . .
H44A H 1.8129 -0.2023 2.0780 0.081 Uiso 1 1 calc R . .
C45 C 1.8841(4) -0.17379(19) 2.1760(3) 0.0708(19) Uani 1 1 d . . .
H45A H 1.9148 -0.1990 2.1984 0.085 Uiso 1 1 calc R . .
C46 C 1.9018(3) -0.13721(17) 2.2168(3) 0.0559(16) Uani 1 1 d . . .
C47 C 1.8519(3) -0.10095(16) 2.1815(3) 0.0471(14) Uani 1 1 d . . .
C48 C 1.8414(3) -0.05918(16) 2.2078(3) 0.0420(12) Uani 1 1 d . . .
C49 C 1.8552(3) -0.01390(19) 2.3068(3) 0.0550(15) Uani 1 1 d . . .
C50 C 1.8679(4) -0.00849(19) 2.3832(3) 0.0568(16) Uani 1 1 d . . .
C51 C 1.9006(4) -0.0362(2) 2.4427(3) 0.0670(18) Uani 1 1 d . . .
C52 C 1.9033(5) -0.0215(3) 2.5106(3) 0.081(2) Uani 1 1 d . . .
H52A H 1.9287 -0.0387 2.5529 0.097 Uiso 1 1 calc R . .
C53 C 1.8682(5) 0.0191(2) 2.5161(3) 0.081(2) Uani 1 1 d . . .
H53A H 1.8693 0.0285 2.5623 0.098 Uiso 1 1 calc R . .
C54 C 1.8326(5) 0.0451(2) 2.4570(3) 0.0717(19) Uani 1 1 d . . .
C55 C 1.8347(4) 0.03089(19) 2.3897(3) 0.0617(17) Uani 1 1 d . . .
C56 C 1.8014(3) 0.04970(17) 2.3163(3) 0.0522(15) Uani 1 1 d . . .
C57 C 1.7140(3) 0.10120(16) 2.2352(3) 0.0504(14) Uani 1 1 d . . .
C58 C 1.6583(3) 0.14027(17) 2.2224(3) 0.0539(15) Uani 1 1 d . . .
C59 C 1.6442(4) 0.17044(19) 2.2680(3) 0.0656(17) Uani 1 1 d . . .
C60 C 1.5805(4) 0.20241(19) 2.2353(4) 0.0753(19) Uani 1 1 d . . .
H60A H 1.5722 0.2245 2.2651 0.090 Uiso 1 1 calc R . .
C61 C 1.5290(4) 0.20300(19) 2.1611(4) 0.0711(19) Uani 1 1 d . . .
H61A H 1.4841 0.2244 2.1413 0.085 Uiso 1 1 calc R . .
C62 C 1.5428(3) 0.17269(17) 2.1163(3) 0.0590(16) Uani 1 1 d . . .
C63 C 1.6075(3) 0.14071(17) 2.1468(3) 0.0528(15) Uani 1 1 d . . .
C64 C 1.6328(3) 0.10244(15) 2.1170(3) 0.0448(13) Uani 1 1 d . . .
O1 O 1.4411(2) 0.09555(10) 1.90120(18) 0.0481(9) Uani 1 1 d . . .
C65 C 1.3835(4) 0.11764(17) 1.8378(3) 0.0612(17) Uani 1 1 d D B .
H65A H 1.3543 0.1417 1.8533 0.073 Uiso 1 1 calc R . .
H65B H 1.3339 0.0984 1.8083 0.073 Uiso 1 1 calc R . .
C66 C 1.4327(4) 0.13424(18) 1.7905(3) 0.079(2) Uani 1 1 d D . .
H66A H 1.4704 0.1114 1.7813 0.095 Uiso 1 1 calc R A 1
H66B H 1.4744 0.1575 1.8162 0.095 Uiso 1 1 calc R A 1
C67 C 1.3644(6) 0.1507(3) 1.7172(4) 0.094(4) Uani 0.50 1 d PDU B 1
H67A H 1.3330 0.1264 1.6863 0.113 Uiso 0.50 1 calc PR B 1
H67B H 1.3173 0.1684 1.7260 0.113 Uiso 0.50 1 calc PR B 1
C68 C 1.4141(8) 0.1769(4) 1.6773(6) 0.095(4) Uani 0.50 1 d PDU B 1
H68A H 1.3712 0.1973 1.6450 0.142 Uiso 0.50 1 calc PR B 1
H68B H 1.4372 0.1580 1.6483 0.142 Uiso 0.50 1 calc PR B 1
H68C H 1.4657 0.1920 1.7131 0.142 Uiso 0.50 1 calc PR B 1
C67' C 1.3779(6) 0.1701(3) 1.7402(5) 0.086(4) Uani 0.50 1 d PDU B 2
H67C H 1.3258 0.1573 1.7001 0.103 Uiso 0.50 1 calc PR B 2
H67D H 1.3519 0.1885 1.7686 0.103 Uiso 0.50 1 calc PR B 2
C68' C 1.4323(9) 0.1980(5) 1.7064(8) 0.159(6) Uani 0.50 1 d PDU B 2
H68D H 1.3909 0.2089 1.6592 0.239 Uiso 0.50 1 calc PR B 2
H68E H 1.4810 0.1812 1.6992 0.239 Uiso 0.50 1 calc PR B 2
H68F H 1.4598 0.2218 1.7391 0.239 Uiso 0.50 1 calc PR B 2
O2 O 1.5587(2) -0.06795(10) 1.87517(18) 0.0483(9) Uani 1 1 d . . .
C69 C 1.6393(4) -0.0681(2) 1.8538(3) 0.082(2) Uani 1 1 d D D .
H69A H 1.6725 -0.0952 1.8698 0.098 Uiso 1 1 calc R . .
H69B H 1.6811 -0.0451 1.8802 0.098 Uiso 1 1 calc R . .
C70 C 1.6186(5) -0.06279(19) 1.7734(3) 0.123(3) Uani 1 1 d DU . .
H70A H 1.6751 -0.0538 1.7658 0.148 Uiso 1 1 calc R C 1
H70B H 1.5720 -0.0403 1.7541 0.148 Uiso 1 1 calc R C 1
C71 C 1.5827(8) -0.1042(3) 1.7311(5) 0.287(8) Uani 0.50 1 d PDU D 1
H71A H 1.5960 -0.1280 1.7661 0.345 Uiso 0.50 1 calc PR D 1
H71B H 1.5152 -0.1022 1.7062 0.345 Uiso 0.50 1 calc PR D 1
C72 C 1.6263(12) -0.1132(8) 1.6745(9) 0.414(8) Uani 0.50 1 d PDU D 1
H72A H 1.5931 -0.1364 1.6427 0.622 Uiso 0.50 1 calc PR D 1
H72B H 1.6907 -0.1213 1.6995 0.622 Uiso 0.50 1 calc PR D 1
H72C H 1.6229 -0.0878 1.6451 0.622 Uiso 0.50 1 calc PR D 1
C71' C 1.5504(6) -0.0934(3) 1.7233(6) 0.129(5) Uani 0.50 1 d PDU D 2
H71C H 1.5036 -0.0772 1.6840 0.154 Uiso 0.50 1 calc PR D 2
H71D H 1.5185 -0.1085 1.7513 0.154 Uiso 0.50 1 calc PR D 2
C72' C 1.5943(13) -0.1259(5) 1.6886(12) 0.359(8) Uani 0.50 1 d PDU D 2
H72D H 1.5487 -0.1474 1.6631 0.539 Uiso 0.50 1 calc PR D 2
H72E H 1.6461 -0.1395 1.7268 0.539 Uiso 0.50 1 calc PR D 2
H72F H 1.6162 -0.1117 1.6538 0.539 Uiso 0.50 1 calc PR D 2
O3 O 1.7176(2) -0.13983(11) 1.99840(19) 0.0542(10) Uani 1 1 d . . .
C73 C 1.7142(3) -0.1736(2) 1.9505(3) 0.097(3) Uani 1 1 d D . .
H73A H 1.6548 -0.1733 1.9088 0.117 Uiso 1 1 calc R E 1
H73B H 1.7201 -0.2010 1.9763 0.117 Uiso 1 1 calc R E 1
C74 C 1.7942(5) -0.1681(3) 1.9228(4) 0.063(3) Uani 0.50 1 d PDU F 1
H74A H 1.7920 -0.1392 1.9027 0.076 Uiso 0.50 1 calc PR F 1
H74B H 1.8533 -0.1712 1.9644 0.076 Uiso 0.50 1 calc PR F 1
C75 C 1.7902(6) -0.2004(3) 1.8640(4) 0.087(4) Uani 0.50 1 d PDU F 1
H75A H 1.7252 -0.2041 1.8314 0.105 Uiso 0.50 1 calc PR F 1
H75B H 1.8123 -0.2280 1.8878 0.105 Uiso 0.50 1 calc PR F 1
C76 C 1.8467(9) -0.1886(9) 1.8174(7) 0.310(8) Uani 0.50 1 d PDU F 1
H76A H 1.8092 -0.1925 1.7656 0.465 Uiso 0.50 1 calc PR F 1
H76B H 1.9012 -0.2068 1.8306 0.465 Uiso 0.50 1 calc PR F 1
H76C H 1.8659 -0.1589 1.8262 0.465 Uiso 0.50 1 calc PR F 1
C74' C 1.7911(5) -0.1928(4) 1.9317(4) 0.117(5) Uani 0.50 1 d PDU F 2
H74C H 1.7873 -0.2241 1.9326 0.141 Uiso 0.50 1 calc PR F 2
H74D H 1.8511 -0.1841 1.9682 0.141 Uiso 0.50 1 calc PR F 2
C75' C 1.7840(5) -0.1781(4) 1.8556(4) 0.142(8) Uani 0.50 1 d PD F 2
H75C H 1.7818 -0.1468 1.8538 0.170 Uiso 0.50 1 calc PR F 2
H75D H 1.7260 -0.1889 1.8190 0.170 Uiso 0.50 1 calc PR F 2
C76' C 1.8647(6) -0.1934(4) 1.8356(6) 0.076(3) Uani 0.50 1 d PDU F 2
H76D H 1.8476 -0.1922 1.7825 0.114 Uiso 0.50 1 calc PR F 2
H76E H 1.8799 -0.2227 1.8523 0.114 Uiso 0.50 1 calc PR F 2
H76F H 1.9181 -0.1752 1.8591 0.114 Uiso 0.50 1 calc PR F 2
O4 O 1.9624(3) -0.13898(13) 2.2857(2) 0.0707(13) Uani 1 1 d . H .
C77 C 2.0349(3) -0.10722(19) 2.3076(3) 0.075(2) Uani 1 1 d D . .
H77A H 2.0234 -0.0870 2.3418 0.090 Uiso 1 1 calc R G 1
H77B H 2.0339 -0.0912 2.2640 0.090 Uiso 1 1 calc R G 1
C78 C 2.1287(4) -0.1272(3) 2.3442(4) 0.063(3) Uani 0.50 1 d PD H 1
H78A H 2.1301 -0.1428 2.3882 0.075 Uiso 0.50 1 calc PR H 1
H78B H 2.1760 -0.1047 2.3598 0.075 Uiso 0.50 1 calc PR H 1
C79 C 2.1508(6) -0.1576(4) 2.2925(6) 0.153(4) Uani 0.50 1 d PDU H 1
H79A H 2.1540 -0.1413 2.2505 0.184 Uiso 0.50 1 calc PR H 1
H79B H 2.1000 -0.1783 2.2734 0.184 Uiso 0.50 1 calc PR H 1
C80 C 2.2411(8) -0.1818(5) 2.3280(11) 0.291(5) Uani 0.50 1 d PD H 1
H80A H 2.2537 -0.1986 2.2908 0.437 Uiso 0.50 1 calc PR H 1
H80B H 2.2360 -0.2007 2.3660 0.437 Uiso 0.50 1 calc PR H 1
H80C H 2.2913 -0.1617 2.3500 0.437 Uiso 0.50 1 calc PR H 1
C78' C 2.1181(6) -0.1354(4) 2.3460(5) 0.191(7) Uani 0.50 1 d PDU H 2
H78C H 2.1693 -0.1178 2.3781 0.229 Uiso 0.50 1 calc PR H 2
H78D H 2.1021 -0.1563 2.3770 0.229 Uiso 0.50 1 calc PR H 2
C79' C 2.1490(6) -0.1587(5) 2.2911(6) 0.153(4) Uani 0.50 1 d PD H 2
H79C H 2.1523 -0.1382 2.2540 0.184 Uiso 0.50 1 calc PR H 2
H79D H 2.1023 -0.1803 2.2657 0.184 Uiso 0.50 1 calc PR H 2
C80' C 2.2426(7) -0.1805(6) 2.3256(12) 0.291(5) Uani 0.50 1 d PD H 2
H80D H 2.2592 -0.1941 2.2874 0.437 Uiso 0.50 1 calc PR H 2
H80E H 2.2390 -0.2020 2.3604 0.437 Uiso 0.50 1 calc PR H 2
H80F H 2.2892 -0.1595 2.3512 0.437 Uiso 0.50 1 calc PR H 2
O5 O 1.9307(3) -0.07544(14) 2.4329(2) 0.0718(13) Uani 1 1 d . . .
C81 C 1.9575(5) -0.1038(2) 2.4943(3) 0.084(2) Uani 1 1 d . . .
H81A H 1.9084 -0.1058 2.5148 0.100 Uiso 1 1 calc R . .
H81B H 2.0144 -0.0937 2.5331 0.100 Uiso 1 1 calc R . .
C82 C 1.9730(5) -0.1457(2) 2.4664(3) 0.095(2) Uani 1 1 d D J .
H82A H 2.0013 -0.1649 2.5084 0.114 Uiso 1 1 calc R . .
H82B H 2.0176 -0.1421 2.4417 0.114 Uiso 1 1 calc R . .
C83 C 1.8875(6) -0.16653(18) 2.4137(4) 0.117(3) Uani 1 1 d D . .
H83A H 1.8616 -0.1482 2.3702 0.140 Uiso 1 1 calc R I 1
H83B H 1.8415 -0.1684 2.4373 0.140 Uiso 1 1 calc R I 1
C84 C 1.9024(16) -0.2111(3) 2.3885(11) 0.261(7) Uani 0.50 1 d PDU J 1
H84A H 1.9057 -0.2317 2.4266 0.391 Uiso 0.50 1 calc PR J 1
H84B H 1.9599 -0.2116 2.3793 0.391 Uiso 0.50 1 calc PR J 1
H84C H 1.8511 -0.2183 2.3436 0.391 Uiso 0.50 1 calc PR J 1
C84' C 1.9015(12) -0.2100(3) 2.3837(8) 0.135(5) Uani 0.50 1 d PDU J 2
H84D H 1.9133 -0.2060 2.3385 0.203 Uiso 0.50 1 calc PR J 2
H84E H 1.8461 -0.2272 2.3736 0.203 Uiso 0.50 1 calc PR J 2
H84F H 1.9540 -0.2244 2.4199 0.203 Uiso 0.50 1 calc PR J 2
O6 O 1.7971(3) 0.08310(15) 2.4656(2) 0.0869(15) Uani 1 1 d . L .
C85 C 1.7047(5) 0.0854(2) 2.4499(6) 0.153(4) Uani 1 1 d D . .
H85A H 1.6781 0.0995 2.4018 0.184 Uiso 1 1 calc R K 1
H85B H 1.6961 0.1051 2.4860 0.184 Uiso 1 1 calc R K 1
C86 C 1.6433(9) 0.0470(3) 2.4468(6) 0.313(6) Uani 0.50 1 d PDU L 1
H86A H 1.6743 0.0284 2.4892 0.495 Uiso 0.50 1 calc PR L 1
H86B H 1.5849 0.0569 2.4503 0.495 Uiso 0.50 1 calc PR L 1
C87 C 1.6224(14) 0.0217(3) 2.3764(7) 0.325(5) Uani 0.50 1 d PDU L 1
H87C H 1.5773 0.0379 2.3361 0.826 Uiso 0.50 1 calc PR L 1
H87D H 1.6796 0.0198 2.3659 0.826 Uiso 0.50 1 calc PR L 1
C88 C 1.5852(19) -0.0229(4) 2.3753(15) 0.325(5) Uani 0.50 1 d PDU L 1
H88A H 1.5860 -0.0379 2.3318 0.487 Uiso 0.50 1 calc PR L 1
H88B H 1.5221 -0.0215 2.3741 0.487 Uiso 0.50 1 calc PR L 1
H88C H 1.6237 -0.0382 2.4192 0.487 Uiso 0.50 1 calc PR L 1
C86' C 1.6410(9) 0.0507(3) 2.4579(7) 0.313(6) Uani 0.50 1 d PDU L 2
H86E H 1.5809 0.0634 2.4521 0.495 Uiso 0.50 1 calc PR L 2
H86F H 1.6675 0.0388 2.5078 0.495 Uiso 0.50 1 calc PR L 2
C87' C 1.6255(8) 0.0145(3) 2.4026(9) 0.325(5) Uani 0.50 1 d PDU L 2
H87E H 1.6028 0.0265 2.3526 0.826 Uiso 0.50 1 calc PR L 2
H87F H 1.6848 0.0003 2.4106 0.826 Uiso 0.50 1 calc PR L 2
C88' C 1.5562(11) -0.0182(5) 2.4087(15) 0.325(5) Uani 0.50 1 d PDU L 2
H88E H 1.5438 -0.0391 2.3693 0.487 Uiso 0.50 1 calc PR L 2
H88F H 1.4988 -0.0040 2.4045 0.487 Uiso 0.50 1 calc PR L 2
H88G H 1.5815 -0.0326 2.4560 0.487 Uiso 0.50 1 calc PR L 2
O7 O 1.6855(3) 0.17054(15) 2.3414(2) 0.0877(15) Uani 1 1 d . N .
C89 C 1.7802(4) 0.17716(18) 2.3729(3) 0.089(2) Uani 1 1 d D . .
H89A H 1.8038 0.1881 2.3359 0.106 Uiso 1 1 calc R M 1
H89B H 1.8121 0.1502 2.3925 0.106 Uiso 1 1 calc R M 1
C90 C 1.7974(7) 0.2097(2) 2.4351(4) 0.082(4) Uani 0.50 1 d PD N 1
H90A H 1.7618 0.2016 2.4657 0.099 Uiso 0.50 1 calc PR N 1
H90B H 1.8633 0.2099 2.4664 0.099 Uiso 0.50 1 calc PR N 1
C91 C 1.7685(9) 0.2537(2) 2.4033(5) 0.079(4) Uani 0.50 1 d PDU N 1
H91A H 1.7967 0.2590 2.3665 0.095 Uiso 0.50 1 calc PR N 1
H91B H 1.7011 0.2536 2.3773 0.095 Uiso 0.50 1 calc PR N 1
C92 C 1.7927(19) 0.2906(3) 2.4564(8) 0.195(5) Uani 0.50 1 d PDU N 1
H92A H 1.7525 0.3147 2.4345 0.292 Uiso 0.50 1 calc PR N 1
H92B H 1.8569 0.2988 2.4675 0.292 Uiso 0.50 1 calc PR N 1
H92C H 1.7843 0.2822 2.5016 0.292 Uiso 0.50 1 calc PR N 1
C90' C 1.8062(8) 0.2137(4) 2.4104(7) 0.152(8) Uani 0.50 1 d PD N 2
H90C H 1.8015 0.2360 2.3739 0.183 Uiso 0.50 1 calc PR N 2
H90D H 1.8724 0.2107 2.4402 0.183 Uiso 0.50 1 calc PR N 2
C91' C 1.7611(9) 0.2315(3) 2.4609(7) 0.152(8) Uani 0.50 1 d PD N 2
H91C H 1.7832 0.2154 2.5073 0.182 Uiso 0.50 1 calc PR N 2
H91D H 1.6938 0.2273 2.4381 0.182 Uiso 0.50 1 calc PR N 2
C92' C 1.7801(17) 0.2785(3) 2.4779(12) 0.195(5) Uani 0.50 1 d PDU N 2
H92D H 1.7328 0.2954 2.4414 0.292 Uiso 0.50 1 calc PR N 2
H92E H 1.8406 0.2857 2.4767 0.292 Uiso 0.50 1 calc PR N 2
H92F H 1.7793 0.2846 2.5265 0.292 Uiso 0.50 1 calc PR N 2
O8 O 1.4905(2) 0.17303(11) 2.0429(2) 0.0600(11) Uani 1 1 d . P .
C93 C 1.5379(5) 0.18864(19) 1.9979(4) 0.089(2) Uani 1 1 d D . .
H93A H 1.5176 0.1715 1.9526 0.107 Uiso 1 1 calc R O 1
H93B H 1.6041 0.1828 2.0237 0.107 Uiso 1 1 calc R O 1
C94 C 1.5284(6) 0.2357(4) 1.9751(10) 0.126(5) Uani 0.50 1 d PDU P 1
H94A H 1.5599 0.2521 2.0202 0.151 Uiso 0.50 1 calc PR P 1
H94B H 1.5653 0.2394 1.9439 0.151 Uiso 0.50 1 calc PR P 1
C95 C 1.4387(8) 0.2577(3) 1.9365(16) 0.307(5) Uani 0.50 1 d PDU P 1
H95A H 1.3988 0.2523 1.9648 0.369 Uiso 0.50 1 calc PR P 1
H95B H 1.4093 0.2438 1.8885 0.369 Uiso 0.50 1 calc PR P 1
C96 C 1.4378(8) 0.3064(3) 1.9226(7) 0.088(4) Uani 0.50 1 d PDU P 1
H96A H 1.3946 0.3201 1.9413 0.132 Uiso 0.50 1 calc PR P 1
H96B H 1.4186 0.3117 1.8700 0.132 Uiso 0.50 1 calc PR P 1
H96C H 1.4995 0.3179 1.9477 0.132 Uiso 0.50 1 calc PR P 1
C94' C 1.4719(17) 0.2121(3) 1.9426(11) 0.202(7) Uani 0.50 1 d PDU P 2
H94C H 1.4118 0.1983 1.9332 0.243 Uiso 0.50 1 calc PR P 2
H94D H 1.4859 0.2086 1.8978 0.243 Uiso 0.50 1 calc PR P 2
C95' C 1.4583(18) 0.2591(3) 1.9511(5) 0.307(5) Uani 0.50 1 d PDU P 2
H95C H 1.5184 0.2726 1.9777 0.369 Uiso 0.50 1 calc PR P 2
H95D H 1.4187 0.2633 1.9799 0.369 Uiso 0.50 1 calc PR P 2
C96' C 1.4135(10) 0.2802(3) 1.8759(5) 0.089(4) Uani 0.50 1 d PDU P 2
H96D H 1.3496 0.2873 1.8679 0.134 Uiso 0.50 1 calc PR P 2
H96E H 1.4153 0.2606 1.8378 0.134 Uiso 0.50 1 calc PR P 2
H96F H 1.4472 0.3061 1.8741 0.134 Uiso 0.50 1 calc PR P 2
C97 C 1.6703(8) -0.0936(4) 2.4565(5) 0.098(3) Uani 0.60 1 d PDU . .
H97C H 1.6967 -0.1220 2.4693 0.146 Uiso 0.60 1 calc PR . .
H97A H 1.6044 -0.0946 2.4476 0.146 Uiso 0.60 1 calc PR . .
H97B H 1.7007 -0.0740 2.4968 0.146 Uiso 0.60 1 calc PR . .
O9 O 1.6838(10) -0.0790(5) 2.3910(6) 0.226(5) Uani 0.60 1 d PDU . .
H9A H 1.7485 -0.0730 2.4104 0.272 Uiso 0.60 1 d PR . .
C98 C 1.5425(11) 0.1597(4) 2.5044(16) 0.189(7) Uani 0.40 1 d PDU . .
H98A H 1.5898 0.1817 2.5202 0.284 Uiso 0.40 1 calc PR . .
H98B H 1.5132 0.1568 2.5406 0.284 Uiso 0.40 1 calc PR . .
H98C H 1.4961 0.1675 2.4571 0.284 Uiso 0.40 1 calc PR . .
O10 O 1.5839(17) 0.1200(6) 2.4976(19) 0.329(8) Uani 0.40 1 d PDU . .
H10A H 1.6168 0.1125 2.5408 0.394 Uiso 0.40 1 d PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
_geom_angle_publ_flag
N1 Sm1 N11 77.44(14) . . ?
N1 Sm1 N15 151.46(12) . . ?
N11 Sm1 N15 108.12(13) . . ?
N1 Sm1 N3 70.91(14) . . ?
N11 Sm1 N3 90.41(13) . . ?
N15 Sm1 N3 135.41(14) . . ?
N1 Sm1 N7 69.36(14) . . ?
N11 Sm1 N7 132.68(13) . . ?
N15 Sm1 N7 88.34(13) . . ?
N3 Sm1 N7 108.62(13) . . ?
N1 Sm1 N5 107.82(14) . . ?
N11 Sm1 N5 155.28(12) . . ?
N15 Sm1 N5 79.11(13) . . ?
N3 Sm1 N5 69.59(14) . . ?
N7 Sm1 N5 69.75(14) . . ?
N1 Sm1 N13 135.81(14) . . ?
N11 Sm1 N13 69.72(14) . . ?
N15 Sm1 N13 69.54(13) . . ?
N3 Sm1 N13 80.40(14) . . ?
N7 Sm1 N13 153.97(14) . . ?
N5 Sm1 N13 92.00(14) . . ?
N1 Sm1 N9 87.54(13) . . ?
N11 Sm1 N9 69.54(12) . . ?
N15 Sm1 N9 69.41(12) . . ?
N3 Sm1 N9 153.58(14) . . ?
N7 Sm1 N9 76.14(12) . . ?
N5 Sm1 N9 133.73(13) . . ?
N13 Sm1 N9 106.95(13) . . ?
O8 Na2 O3 86.28(13) . 3_859 ?
O8 Na2 O2 110.81(14) . 3_859 ?
O3 Na2 O2 97.68(14) 3_859 3_859 ?
O8 Na2 O1 97.99(15) . . ?
O3 Na2 O1 111.75(13) 3_859 . ?
O2 Na2 O1 139.99(14) 3_859 . ?
O8 Na2 N10 161.92(14) . 3_859 ?
O3 Na2 N10 76.39(13) 3_859 3_859 ?
O2 Na2 N10 77.13(13) 3_859 3_859 ?
O1 Na2 N10 83.93(14) . 3_859 ?
O8 Na2 N16 77.58(13) . . ?
O3 Na2 N16 163.26(15) 3_859 . ?
O2 Na2 N16 84.12(13) 3_859 . ?
O1 Na2 N16 75.38(14) . . ?
N10 Na2 N16 120.06(14) 3_859 . ?
O8 Na2 C62 25.89(14) . . ?
O3 Na2 C62 94.92(14) 3_859 . ?
O2 Na2 C62 85.47(15) 3_859 . ?
O1 Na2 C62 116.90(16) . . ?
N10 Na2 C62 159.16(18) 3_859 . ?
N16 Na2 C62 68.55(14) . . ?
O8 Na2 C38 126.69(14) . 3_859 ?
O3 Na2 C38 115.00(15) 3_859 3_859 ?
O2 Na2 C38 24.77(13) 3_859 3_859 ?
O1 Na2 C38 115.22(14) . 3_859 ?
N10 Na2 C38 66.96(12) 3_859 3_859 ?
N16 Na2 C38 72.56(13) . 3_859 ?
C62 Na2 C38 101.07(15) . 3_859 ?
C1 N1 C8 108.2(4) . . ?
C1 N1 Sm1 124.1(3) . . ?
C8 N1 Sm1 123.0(3) . . ?
C9 N2 C8 123.2(5) . . ?
C9 N3 C16 110.1(4) . . ?
C9 N3 Sm1 124.5(3) . . ?
C16 N3 Sm1 124.6(4) . . ?
C16 N4 C17 124.1(5) . . ?
C17 N5 C24 107.5(5) . . ?
C17 N5 Sm1 124.7(4) . . ?
C24 N5 Sm1 122.3(3) . . ?
C24 N6 C25 123.8(5) . . ?
C32 N7 C25 107.2(4) . . ?
C32 N7 Sm1 124.0(3) . . ?
C25 N7 Sm1 125.0(3) . . ?
C1 N8 C32 122.8(4) . . ?
C33 N9 C40 107.8(4) . . ?
C33 N9 Sm1 123.2(3) . . ?
C40 N9 Sm1 123.8(3) . . ?
C40 N10 C41 124.7(4) . . ?
C40 N10 Na2 110.3(3) . 3_859 ?
C41 N10 Na2 109.9(3) . 3_859 ?
C48 N11 C41 107.5(4) . . ?
C48 N11 Sm1 120.7(3) . . ?
C41 N11 Sm1 123.3(3) . . ?
C49 N12 C48 124.1(4) . . ?
C56 N13 C49 107.4(4) . . ?
C56 N13 Sm1 126.4(3) . . ?
C49 N13 Sm1 123.9(4) . . ?
C57 N14 C56 123.5(5) . . ?
C64 N15 C57 108.9(4) . . ?
C64 N15 Sm1 122.2(3) . . ?
C57 N15 Sm1 122.3(3) . . ?
C64 N16 C33 124.4(4) . . ?
C64 N16 Na2 108.0(3) . . ?
C33 N16 Na2 112.4(3) . . ?
N8 C1 N1 128.3(5) . . ?
N8 C1 C2 122.5(5) . . ?
N1 C1 C2 108.9(4) . . ?
C7 C2 C3 122.2(5) . . ?
C7 C2 C1 106.4(5) . . ?
C3 C2 C1 131.2(5) . . ?
C2 C3 C4 115.8(5) . . ?
C5 C4 C3 121.7(6) . . ?
C6 C5 C4 122.0(6) . . ?
C5 C6 C7 116.4(6) . . ?
C2 C7 C6 121.9(6) . . ?
C2 C7 C8 107.2(5) . . ?
C6 C7 C8 130.7(5) . . ?
N2 C8 N1 127.9(5) . . ?
N2 C8 C7 122.8(5) . . ?
N1 C8 C7 109.0(4) . . ?
N2 C9 N3 130.3(4) . . ?
N2 C9 C10 121.1(5) . . ?
N3 C9 C10 108.3(5) . . ?
C15 C10 C11 122.7(5) . . ?
C15 C10 C9 106.7(5) . . ?
C11 C10 C9 129.7(6) . . ?
C10 C11 C12 113.5(7) . . ?
C13 C12 C11 123.5(7) . . ?
C12 C13 C14 121.2(7) . . ?
C13 C14 C15 118.1(8) . . ?
C10 C15 C14 120.8(7) . . ?
C10 C15 C16 107.1(5) . . ?
C14 C15 C16 131.5(7) . . ?
N4 C16 N3 130.3(5) . . ?
N4 C16 C15 121.6(5) . . ?
N3 C16 C15 107.7(5) . . ?
N4 C17 N5 126.4(6) . . ?
N4 C17 C18 122.8(5) . . ?
N5 C17 C18 110.4(5) . . ?
C23 C18 C19 122.4(6) . . ?
C23 C18 C17 105.9(5) . . ?
C19 C18 C17 131.6(6) . . ?
C18 C19 C20 115.9(6) . . ?
C21 C20 C19 121.1(6) . . ?
C22 C21 C20 120.8(7) . . ?
C21 C22 C23 119.3(6) . . ?
C22 C23 C18 120.4(6) . . ?
C22 C23 C24 133.2(6) . . ?
C18 C23 C24 106.3(5) . . ?
N6 C24 N5 129.2(5) . . ?
N6 C24 C23 121.2(5) . . ?
N5 C24 C23 109.5(5) . . ?
N6 C25 N7 127.5(5) . . ?
N6 C25 C26 122.9(5) . . ?
N7 C25 C26 109.5(5) . . ?
C31 C26 C27 119.5(6) . . ?
C31 C26 C25 106.8(5) . . ?
C27 C26 C25 133.6(6) . . ?
C28 C27 C26 118.2(7) . . ?
C27 C28 C29 121.4(7) . . ?
C30 C29 C28 122.1(7) . . ?
C29 C30 C31 118.3(7) . . ?
C26 C31 C30 120.6(6) . . ?
C26 C31 C32 105.7(5) . . ?
C30 C31 C32 133.5(6) . . ?
N8 C32 N7 128.0(4) . . ?
N8 C32 C31 121.3(5) . . ?
N7 C32 C31 110.6(5) . . ?
N16 C33 N9 127.1(4) . . ?
N16 C33 C34 122.3(4) . . ?
N9 C33 C34 110.5(4) . . ?
C39 C34 C35 120.4(4) . . ?
C39 C34 C33 105.6(4) . . ?
C35 C34 C33 134.0(4) . . ?
O1 C35 C36 123.7(4) . . ?
O1 C35 C34 118.4(4) . . ?
C36 C35 C34 117.9(5) . . ?
C37 C36 C35 121.5(4) . . ?
C36 C37 C38 120.7(5) . . ?
O2 C38 C39 121.6(4) . . ?
O2 C38 C37 120.0(4) . . ?
C39 C38 C37 118.4(5) . . ?
O2 C38 Na2 46.2(2) . 3_859 ?
C39 C38 Na2 86.7(3) . 3_859 ?
C37 C38 Na2 139.3(3) . 3_859 ?
C38 C39 C34 121.0(4) . . ?
C38 C39 C40 132.9(5) . . ?
C34 C39 C40 106.1(4) . . ?
N10 C40 N9 127.6(4) . . ?
N10 C40 C39 122.4(4) . . ?
N9 C40 C39 109.9(4) . . ?
N11 C41 N10 126.6(4) . . ?
N11 C41 C42 110.5(4) . . ?
N10 C41 C42 122.8(4) . . ?
C47 C42 C43 121.4(4) . . ?
C47 C42 C41 105.4(4) . . ?
C43 C42 C41 133.1(4) . . ?
O3 C43 C42 119.8(4) . . ?
O3 C43 C44 122.1(5) . . ?
C42 C43 C44 118.0(5) . . ?
C45 C44 C43 119.5(5) . . ?
C46 C45 C44 123.8(5) . . ?
O4 C46 C45 118.2(5) . . ?
O4 C46 C47 126.0(5) . . ?
C45 C46 C47 115.8(5) . . ?
C42 C47 C46 121.5(5) . . ?
C42 C47 C48 105.9(4) . . ?
C46 C47 C48 132.4(5) . . ?
N12 C48 N11 127.4(5) . . ?
N12 C48 C47 121.9(4) . . ?
N11 C48 C47 110.3(4) . . ?
N12 C49 N13 126.9(5) . . ?
N12 C49 C50 123.7(5) . . ?
N13 C49 C50 109.3(5) . . ?
C55 C50 C51 121.6(5) . . ?
C55 C50 C49 106.8(5) . . ?
C51 C50 C49 131.4(6) . . ?
O5 C51 C52 123.1(5) . . ?
O5 C51 C50 119.3(5) . . ?
C52 C51 C50 117.6(6) . . ?
C51 C52 C53 119.8(6) . . ?
C54 C53 C52 121.9(6) . . ?
O6 C54 C53 118.9(6) . . ?
O6 C54 C55 123.3(6) . . ?
C53 C54 C55 117.8(6) . . ?
C50 C55 C54 121.0(5) . . ?
C50 C55 C56 106.6(5) . . ?
C54 C55 C56 132.3(6) . . ?
N14 C56 N13 127.6(5) . . ?
N14 C56 C55 122.7(5) . . ?
N13 C56 C55 109.8(5) . . ?
N14 C57 N15 128.5(5) . . ?
N14 C57 C58 121.3(5) . . ?
N15 C57 C58 109.6(4) . . ?
C59 C58 C63 121.1(5) . . ?
C59 C58 C57 133.6(5) . . ?
C63 C58 C57 105.0(5) . . ?
O7 C59 C58 124.7(5) . . ?
O7 C59 C60 118.2(6) . . ?
C58 C59 C60 117.1(5) . . ?
C61 C60 C59 122.4(6) . . ?
C62 C61 C60 120.0(5) . . ?
C61 C62 O8 119.7(5) . . ?
C61 C62 C63 119.1(5) . . ?
O8 C62 C63 121.1(5) . . ?
C61 C62 Na2 134.6(4) . . ?
O8 C62 Na2 48.1(2) . . ?
C63 C62 Na2 87.3(3) . . ?
C62 C63 C58 120.1(5) . . ?
C62 C63 C64 133.2(5) . . ?
C58 C63 C64 106.5(4) . . ?
N16 C64 N15 127.7(4) . . ?
N16 C64 C63 122.4(4) . . ?
N15 C64 C63 109.7(4) . . ?
C35 O1 C65 118.0(4) . . ?
C35 O1 Na2 113.4(3) . . ?
C65 O1 Na2 120.4(3) . . ?
O1 C65 C66 114.2(4) . . ?
C65 C66 C67 111.2(5) . . ?
C65 C66 C67' 111.3(6) . . ?
C67 C66 C67' 28.0(6) . . ?
C68 C67 C66 110.7(7) . . ?
C68' C67' C66 115.7(8) . . ?
C38 O2 C69 111.2(4) . . ?
C38 O2 Na2 109.1(3) . 3_859 ?
C69 O2 Na2 115.2(3) . 3_859 ?
O2 C69 C70 115.0(5) . . ?
C69 C70 C71' 116.4(7) . . ?
C69 C70 C71 111.7(6) . . ?
C71' C70 C71 22.0(6) . . ?
C72 C71 C70 112.4(11) . . ?
C70 C71' C72' 113.4(9) . . ?
C43 O3 C73 121.7(4) . . ?
C43 O3 Na2 113.3(3) . 3_859 ?
C73 O3 Na2 117.1(3) . 3_859 ?
O3 C73 C74' 129.0(6) . . ?
O3 C73 C74 108.2(5) . . ?
C74' C73 C74 30.5(6) . . ?
C75 C74 C73 112.2(6) . . ?
C74 C75 C76 114.6(11) . . ?
C73 C74' C75' 109.7(7) . . ?
C74' C75' C76' 112.5(8) . . ?
C46 O4 C77 117.2(5) . . ?
O4 C77 C78 111.5(5) . . ?
O4 C77 C78' 100.1(6) . . ?
C78 C77 C78' 11.9(6) . . ?
C77 C78 C79 111.2(6) . . ?
C78 C79 C80 113.9(10) . . ?
C79' C78' C77 111.3(7) . . ?
C78' C79' C80' 113.6(10) . . ?
C51 O5 C81 117.1(5) . . ?
O5 C81 C82 106.2(5) . . ?
C81 C82 C83 114.7(6) . . ?
C82 C83 C84 114.8(10) . . ?
C82 C83 C84' 115.9(8) . . ?
C84 C83 C84' 3.6(11) . . ?
C54 O6 C85 117.7(5) . . ?
O6 C85 C86' 127.9(8) . . ?
O6 C85 C86 124.3(8) . . ?
C86' C85 C86 9.7(7) . . ?
C87 C86 C85 111.9(9) . . ?
C88 C87 C86 116.9(13) . . ?
C85 C86' C87' 113.7(9) . . ?
C88' C87' C86' 112.4(12) . . ?
C59 O7 C89 119.4(5) . . ?
C90' C89 O7 115.4(7) . . ?
C90' C89 C90 21.2(7) . . ?
O7 C89 C90 107.5(6) . . ?
C91 C90 C89 110.0(6) . . ?
C92 C91 C90 117.1(8) . . ?
C89 C90' C91' 123.7(10) . . ?
C90' C91' C92' 113.7(12) . . ?
C62 O8 C93 114.0(4) . . ?
C62 O8 Na2 106.0(3) . . ?
C93 O8 Na2 117.5(4) . . ?
C94' C93 O8 105.0(12) . . ?
C94' C93 C94 45.8(8) . . ?
O8 C93 C94 119.6(8) . . ?
C95 C94 C93 124.5(9) . . ?
C94 C95 C96 119.5(10) . . ?
C93 C94' C95' 121.6(14) . . ?
C94' C95' C96' 110.5(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N1 2.448(4) . ?
Sm1 N11 2.462(4) . ?
Sm1 N15 2.463(4) . ?
Sm1 N3 2.468(4) . ?
Sm1 N7 2.472(4) . ?
Sm1 N5 2.473(4) . ?
Sm1 N13 2.479(4) . ?
Sm1 N9 2.487(3) . ?
Na2 O8 2.344(4) . ?
Na2 O3 2.376(4) 3_859 ?
Na2 O2 2.377(4) 3_859 ?
Na2 O1 2.393(4) . ?
Na2 N10 2.449(4) 3_859 ?
Na2 N16 2.476(4) . ?
Na2 C62 3.027(6) . ?
Na2 C38 3.115(5) 3_859 ?
N1 C1 1.355(6) . ?
N1 C8 1.389(6) . ?
N2 C9 1.304(7) . ?
N2 C8 1.330(6) . ?
N3 C9 1.357(7) . ?
N3 C16 1.381(7) . ?
N4 C16 1.292(8) . ?
N4 C17 1.322(7) . ?
N5 C17 1.348(6) . ?
N5 C24 1.369(7) . ?
N6 C24 1.322(7) . ?
N6 C25 1.322(7) . ?
N7 C32 1.356(6) . ?
N7 C25 1.373(7) . ?
N8 C1 1.324(6) . ?
N8 C32 1.342(7) . ?
N9 C33 1.356(6) . ?
N9 C40 1.357(6) . ?
N10 C40 1.326(6) . ?
N10 C41 1.357(5) . ?
N10 Na2 2.449(4) 3_859 ?
N11 C48 1.346(6) . ?
N11 C41 1.348(6) . ?
N12 C49 1.334(7) . ?
N12 C48 1.338(6) . ?
N13 C56 1.354(7) . ?
N13 C49 1.390(7) . ?
N14 C57 1.322(6) . ?
N14 C56 1.333(7) . ?
N15 C64 1.354(6) . ?
N15 C57 1.357(7) . ?
N16 C64 1.331(6) . ?
N16 C33 1.340(6) . ?
C1 C2 1.484(8) . ?
C2 C7 1.373(7) . ?
C2 C3 1.381(8) . ?
C3 C4 1.396(8) . ?
C4 C5 1.388(9) . ?
C5 C6 1.367(9) . ?
C6 C7 1.395(8) . ?
C7 C8 1.451(8) . ?
C9 C10 1.492(7) . ?
C10 C15 1.376(10) . ?
C10 C11 1.398(9) . ?
C11 C12 1.428(9) . ?
C12 C13 1.351(13) . ?
C13 C14 1.359(12) . ?
C14 C15 1.389(9) . ?
C15 C16 1.485(8) . ?
C17 C18 1.449(8) . ?
C18 C23 1.387(8) . ?
C18 C19 1.391(8) . ?
C19 C20 1.420(10) . ?
C20 C21 1.398(10) . ?
C21 C22 1.365(9) . ?
C22 C23 1.382(9) . ?
C23 C24 1.449(8) . ?
C25 C26 1.440(7) . ?
C26 C31 1.391(8) . ?
C26 C27 1.411(8) . ?
C27 C28 1.359(9) . ?
C28 C29 1.367(11) . ?
C29 C30 1.351(10) . ?
C30 C31 1.390(8) . ?
C31 C32 1.442(7) . ?
C33 C34 1.460(6) . ?
C34 C39 1.394(7) . ?
C34 C35 1.399(6) . ?
C35 O1 1.373(6) . ?
C35 C36 1.390(7) . ?
C36 C37 1.375(7) . ?
C37 C38 1.394(6) . ?
C38 O2 1.381(6) . ?
C38 C39 1.382(7) . ?
C38 Na2 3.115(5) 3_859 ?
C39 C40 1.465(6) . ?
C41 C42 1.453(7) . ?
C42 C47 1.387(6) . ?
C42 C43 1.394(7) . ?
C43 O3 1.358(6) . ?
C43 C44 1.398(7) . ?
C44 C45 1.398(8) . ?
C45 C46 1.376(8) . ?
C46 O4 1.342(6) . ?
C46 C47 1.416(7) . ?
C47 C48 1.449(7) . ?
C49 C50 1.453(8) . ?
C50 C55 1.372(8) . ?
C50 C51 1.400(8) . ?
C51 O5 1.364(8) . ?
C51 C52 1.401(9) . ?
C52 C53 1.413(10) . ?
C53 C54 1.366(9) . ?
C54 O6 1.358(8) . ?
C54 C55 1.408(9) . ?
C55 C56 1.469(8) . ?
C57 C58 1.477(7) . ?
C58 C59 1.380(8) . ?
C58 C63 1.407(7) . ?
C59 O7 1.350(7) . ?
C59 C60 1.398(8) . ?
C60 C61 1.387(9) . ?
C61 C62 1.371(8) . ?
C62 O8 1.376(7) . ?
C62 C63 1.399(7) . ?
C63 C64 1.459(7) . ?
O1 C65 1.426(6) . ?
C65 C66 1.501(8) . ?
C66 C67 1.537(7) . ?
C66 C67' 1.541(7) . ?
C67 C68 1.533(9) . ?
C67' C68' 1.534(9) . ?
O2 C69 1.466(7) . ?
O2 Na2 2.377(4) 3_859 ?
C69 C70 1.503(6) . ?
C70 C71' 1.509(8) . ?
C70 C71 1.540(8) . ?
C71 C72 1.529(10) . ?
C71' C72' 1.527(9) . ?
O3 C73 1.411(7) . ?
O3 Na2 2.376(4) 3_859 ?
C73 C74' 1.509(8) . ?
C73 C74 1.545(7) . ?
C74 C75 1.525(8) . ?
C75 C76 1.534(9) . ?
C74' C75' 1.531(8) . ?
C75' C76' 1.530(8) . ?
O4 C77 1.456(7) . ?
C77 C78 1.515(6) . ?
C77 C78' 1.529(8) . ?
C78 C79 1.525(9) . ?
C79 C80 1.531(9) . ?
C78' C79' 1.524(9) . ?
C79' C80' 1.533(9) . ?
O5 C81 1.438(7) . ?
C81 C82 1.486(10) . ?
C82 C83 1.511(10) . ?
C83 C84 1.537(9) . ?
C83 C84' 1.541(8) . ?
O6 C85 1.365(8) . ?
C85 C86' 1.527(9) . ?
C85 C86 1.532(9) . ?
C86 C87 1.528(9) . ?
C87 C88 1.522(10) . ?
C86' C87' 1.533(9) . ?
C87' C88' 1.534(10) . ?
O7 C89 1.397(7) . ?
C89 C90' 1.351(13) . ?
C89 C90 1.545(7) . ?
C90 C91 1.523(8) . ?
C91 C92 1.518(9) . ?
C90' C91' 1.520(9) . ?
C91' C92' 1.525(9) . ?
O8 C93 1.434(9) . ?
C93 C94' 1.406(17) . ?
C93 C94 1.543(13) . ?
C94 C95 1.500(9) . ?
C95 C96 1.561(8) . ?
C94' C95' 1.519(9) . ?
C95' C96' 1.537(9) . ?
C97 O9 1.454(9) . ?
C98 O10 1.438(10) . ?
