#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000774.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_7000774
loop_
_publ_author_name
'Pan, Mei'
'Zheng, Xiang-Li'
'Liu, Yu'
'Liu, Wei-Sheng'
'Su, Cheng-Yong'
_publ_section_title
;
 Structural and photoluminescent studies of lanthanide complexes with
 tripodal triRNTB (N-substituted tris(benzimidazol-2-ylmethyl)amine):
 ligand substituent, anionic and secondary ligand effects
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2157
_journal_page_last               2169
_journal_paper_doi               10.1039/b818322h
_journal_year                    2009
_chemical_formula_sum            'C94 H88 N20 O19 Sm2'
_chemical_formula_weight         2102.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.169(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8614(10)
_cell_length_b                   22.5574(10)
_cell_length_c                   24.3685(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      2
_cell_volume                     9244.0(8)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled 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  0.0735
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19665
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 800
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.7571
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.301
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         18047
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0630P)²+180.4462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2458
_reflns_number_gt                11554
_reflns_number_total             18047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818322h.txt
_cod_data_source_block           29
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7000774
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.86446(2) 0.984061(19) 0.73528(2) 0.04098(11) Uani 1 1 d . . .
Sm2 Sm 0.13024(2) 0.497179(19) 0.734490(18) 0.03681(10) Uani 1 1 d . . .
C1 C 1.0506(5) 1.0424(4) 0.7111(4) 0.047(2) Uani 1 1 d . . .
H1A H 1.1069 1.0401 0.7057 0.056 Uiso 1 1 calc R . .
H1B H 1.0408 1.0791 0.7302 0.056 Uiso 1 1 calc R . .
C2 C 1.0034(5) 1.0415(4) 0.6564(4) 0.042(2) Uani 1 1 d . . .
C3 C 0.9106(5) 1.0236(4) 0.5935(4) 0.051(3) Uani 1 1 d . . .
C4 C 0.8427(6) 1.0047(5) 0.5620(4) 0.066(3) Uani 1 1 d . . .
H4A H 0.8040 0.9824 0.5778 0.079 Uiso 1 1 calc R . .
C5 C 0.8342(6) 1.0199(6) 0.5062(5) 0.080(4) Uani 1 1 d . . .
H5A H 0.7882 1.0101 0.4848 0.096 Uiso 1 1 calc R . .
C6 C 0.8944(7) 1.0494(5) 0.4838(5) 0.078(4) Uani 1 1 d . . .
H6A H 0.8894 1.0576 0.4464 0.093 Uiso 1 1 calc R . .
C7 C 0.9624(7) 1.0675(4) 0.5138(4) 0.063(3) Uani 1 1 d . . .
H7A H 1.0023 1.0880 0.4973 0.075 Uiso 1 1 calc R . .
C8 C 0.9691(5) 1.0542(4) 0.5691(4) 0.045(2) Uani 1 1 d . . .
C9 C 1.1033(6) 1.0964(4) 0.6026(4) 0.057(3) Uani 1 1 d . . .
H9A H 1.1183 1.0916 0.5651 0.068 Uiso 1 1 calc R . .
H9B H 1.1451 1.0790 0.6269 0.068 Uiso 1 1 calc R . .
C10 C 1.0981(5) 1.1613(4) 0.6150(4) 0.046(2) Uani 1 1 d D . .
C11 C 1.0641(6) 1.2004(5) 0.5769(5) 0.083(4) Uani 1 1 d D . .
H11A H 1.0430 1.1871 0.5428 0.100 Uiso 1 1 calc R . .
C12 C 1.0619(7) 1.2598(6) 0.5902(6) 0.101(5) Uani 1 1 d D . .
H12A H 1.0373 1.2863 0.5651 0.121 Uiso 1 1 calc R . .
C13 C 1.0933(8) 1.2798(6) 0.6367(6) 0.100(5) Uani 1 1 d D . .
H13A H 1.0924 1.3204 0.6432 0.120 Uiso 1 1 calc R . .
C14 C 1.1279(7) 1.2432(6) 0.6769(6) 0.090(4) Uani 1 1 d D . .
H14A H 1.1493 1.2578 0.7105 0.108 Uiso 1 1 calc R . .
C15 C 1.1290(6) 1.1836(5) 0.6643(5) 0.061(3) Uani 1 1 d D . .
H15A H 1.1517 1.1575 0.6904 0.074 Uiso 1 1 calc R . .
C16 C 1.0613(5) 0.9382(3) 0.7224(4) 0.044(2) Uani 1 1 d . . .
H16A H 1.1173 0.9359 0.7347 0.053 Uiso 1 1 calc R . .
H16B H 1.0569 0.9390 0.6825 0.053 Uiso 1 1 calc R . .
C17 C 1.0187(5) 0.8854(3) 0.7423(4) 0.040(2) Uani 1 1 d . . .
C18 C 0.9243(5) 0.8299(4) 0.7697(4) 0.047(2) Uani 1 1 d . . .
C19 C 0.8567(6) 0.8061(4) 0.7879(4) 0.055(3) Uani 1 1 d . . .
H19A H 0.8136 0.8302 0.7945 0.065 Uiso 1 1 calc R . .
C20 C 0.8535(6) 0.7462(4) 0.7964(5) 0.062(3) Uani 1 1 d . . .
H20A H 0.8064 0.7294 0.8067 0.074 Uiso 1 1 calc R . .
C21 C 0.9191(6) 0.7093(4) 0.7900(5) 0.064(3) Uani 1 1 d . . .
H21A H 0.9165 0.6691 0.7982 0.077 Uiso 1 1 calc R . .
C22 C 0.9871(6) 0.7329(4) 0.7717(4) 0.059(3) Uani 1 1 d . . .
H22A H 1.0305 0.7089 0.7656 0.071 Uiso 1 1 calc R . .
C23 C 0.9897(6) 0.7936(4) 0.7623(4) 0.051(3) Uani 1 1 d . . .
C24 C 1.1271(5) 0.8099(4) 0.7288(4) 0.058(3) Uani 1 1 d . . .
H24A H 1.1483 0.7801 0.7545 0.069 Uiso 1 1 calc R . .
H24B H 1.1635 0.8433 0.7304 0.069 Uiso 1 1 calc R . .
C25 C 1.1218(5) 0.7849(4) 0.6725(4) 0.059(3) Uani 1 1 d DU . .
C26 C 1.1206(5) 0.7260(5) 0.6640(5) 0.070(3) Uani 1 1 d DU . .
H26A H 1.1232 0.7001 0.6937 0.084 Uiso 1 1 calc R . .
C27 C 1.1152(7) 0.7036(6) 0.6096(6) 0.094(4) Uani 1 1 d DU . .
H27A H 1.1196 0.6629 0.6044 0.113 Uiso 1 1 calc R . .
C28 C 1.1044(9) 0.7377(7) 0.5665(7) 0.109(4) Uani 1 1 d DU . .
H28A H 1.0913 0.7220 0.5317 0.131 Uiso 1 1 calc R . .
C29 C 1.1133(10) 0.7986(7) 0.5747(7) 0.123(4) Uani 1 1 d DU . .
H29A H 1.1143 0.8238 0.5445 0.148 Uiso 1 1 calc R . .
C30 C 1.1207(8) 0.8216(5) 0.6264(5) 0.098(4) Uani 1 1 d DU . .
H30A H 1.1250 0.8624 0.6311 0.117 Uiso 1 1 calc R . .
C31 C 1.0522(5) 1.0010(4) 0.8027(4) 0.048(2) Uani 1 1 d . . .
H31A H 1.0465 0.9642 0.8226 0.058 Uiso 1 1 calc R . .
H31B H 1.1078 1.0124 0.8063 0.058 Uiso 1 1 calc R . .
C32 C 1.0040(5) 1.0474(4) 0.8264(4) 0.040(2) Uani 1 1 d . . .
C33 C 0.9048(5) 1.1059(4) 0.8367(4) 0.047(2) Uani 1 1 d . . .
C34 C 0.8352(5) 1.1393(4) 0.8305(4) 0.056(3) Uani 1 1 d . . .
H34A H 0.7962 1.1322 0.8023 0.067 Uiso 1 1 calc R . .
C35 C 0.8276(6) 1.1844(4) 0.8694(5) 0.064(3) Uani 1 1 d . . .
H35A H 0.7813 1.2070 0.8679 0.077 Uiso 1 1 calc R . .
C36 C 0.8861(6) 1.1959(5) 0.9094(4) 0.063(3) Uani 1 1 d . . .
H36A H 0.8778 1.2263 0.9341 0.076 Uiso 1 1 calc R . .
C37 C 0.9562(6) 1.1655(5) 0.9156(4) 0.059(3) Uani 1 1 d . . .
H37A H 0.9956 1.1744 0.9430 0.071 Uiso 1 1 calc R . .
C38 C 0.9643(6) 1.1202(4) 0.8776(4) 0.049(3) Uani 1 1 d . . .
C39 C 1.1068(3) 1.0828(3) 0.8997(3) 0.052(3) Uani 1 1 d . . .
H39A H 1.1149 1.1216 0.9163 0.063 Uiso 1 1 calc R . .
H39B H 1.1474 1.0769 0.8740 0.063 Uiso 1 1 calc R . .
C40 C 1.1165(3) 1.0360(3) 0.9444(3) 0.057(3) Uani 1 1 d RDU . .
C41 C 1.0954(3) 1.0473(3) 0.9975(3) 0.083(3) Uani 1 1 d RDU . .
H41A H 1.0684 1.0821 1.0045 0.100 Uiso 1 1 calc R . .
C42 C 1.1134(6) 1.0084(5) 1.0395(5) 0.089(3) Uani 1 1 d DU . .
H42A H 1.1036 1.0162 1.0758 0.107 Uiso 1 1 calc R . .
C43 C 1.1478(8) 0.9558(6) 1.0227(6) 0.096(4) Uani 1 1 d DU . .
H43A H 1.1544 0.9264 1.0494 0.115 Uiso 1 1 calc R . .
C44 C 1.1716(8) 0.9426(7) 0.9754(6) 0.095(4) Uani 1 1 d DU . .
H44A H 1.1980 0.9074 0.9688 0.114 Uiso 1 1 calc R . .
C45 C 1.1539(7) 0.9873(6) 0.9327(5) 0.079(3) Uani 1 1 d DU . .
H45A H 1.1692 0.9810 0.8972 0.095 Uiso 1 1 calc R . .
C46 C -0.0534(5) 0.5020(4) 0.7907(4) 0.043(2) Uani 1 1 d . . .
H46A H -0.1080 0.5157 0.7905 0.052 Uiso 1 1 calc R . .
H46B H -0.0502 0.4636 0.8086 0.052 Uiso 1 1 calc R . .
C47 C -0.0006(5) 0.5441(4) 0.8216(4) 0.047(2) Uani 1 1 d . . .
C48 C 0.0969(5) 0.6042(4) 0.8441(4) 0.051(3) Uani 1 1 d . . .
C49 C 0.1606(6) 0.6399(5) 0.8475(5) 0.067(3) Uani 1 1 d . . .
H49A H 0.1894 0.6458 0.8168 0.080 Uiso 1 1 calc R . .
C50 C 0.1834(7) 0.6674(6) 0.8956(6) 0.095(4) Uani 1 1 d . . .
H50A H 0.2279 0.6918 0.8980 0.114 Uiso 1 1 calc R . .
C51 C 0.1395(8) 0.6587(7) 0.9416(6) 0.102(5) Uani 1 1 d . . .
H51A H 0.1562 0.6775 0.9745 0.123 Uiso 1 1 calc R . .
C52 C 0.0737(7) 0.6240(6) 0.9402(5) 0.086(4) Uani 1 1 d . . .
H52A H 0.0451 0.6184 0.9710 0.103 Uiso 1 1 calc R . .
C53 C 0.0514(5) 0.5974(4) 0.8899(4) 0.055(3) Uani 1 1 d . . .
C54 C -0.0642(6) 0.5297(4) 0.9109(4) 0.056(3) Uani 1 1 d . . .
H54A H -0.1188 0.5343 0.8961 0.067 Uiso 1 1 calc R . .
H54B H -0.0590 0.5483 0.9469 0.067 Uiso 1 1 calc R . .
C55 C -0.0448(6) 0.4657(5) 0.9164(4) 0.060(3) Uani 1 1 d D . .
C56 C 0.0341(7) 0.4485(5) 0.9275(4) 0.084(4) Uani 1 1 d D . .
H56A H 0.0740 0.4768 0.9333 0.101 Uiso 1 1 calc R . .
C57 C 0.0520(8) 0.3888(6) 0.9298(4) 0.089(4) Uani 1 1 d D . .
H57A H 0.1049 0.3777 0.9369 0.107 Uiso 1 1 calc R . .
C58 C -0.0031(9) 0.3458(6) 0.9223(5) 0.096(5) Uani 1 1 d D . .
H58A H 0.0108 0.3059 0.9242 0.115 Uiso 1 1 calc R . .
C59 C -0.0799(9) 0.3634(6) 0.9117(5) 0.089(4) Uani 1 1 d D . .
H59A H -0.1190 0.3346 0.9057 0.107 Uiso 1 1 calc R . .
C60 C -0.1019(8) 0.4221(5) 0.9098(5) 0.078(4) Uani 1 1 d D . .
H60A H -0.1553 0.4324 0.9040 0.094 Uiso 1 1 calc R . .
C61 C -0.0617(5) 0.4394(3) 0.7099(4) 0.042(2) Uani 1 1 d . . .
H61A H -0.0568 0.4385 0.6705 0.050 Uiso 1 1 calc R . .
H61B H -0.1174 0.4349 0.7166 0.050 Uiso 1 1 calc R . .
C62 C -0.0144(5) 0.3908(3) 0.7370(3) 0.037(2) Uani 1 1 d . . .
C63 C 0.0858(5) 0.3458(4) 0.7813(4) 0.040(2) Uani 1 1 d . . .
C64 C 0.1565(5) 0.3281(4) 0.8074(4) 0.049(2) Uani 1 1 d . . .
H64A H 0.2003 0.3532 0.8103 0.058 Uiso 1 1 calc R . .
C65 C 0.1605(6) 0.2709(5) 0.8295(5) 0.069(3) Uani 1 1 d . . .
H65A H 0.2078 0.2580 0.8476 0.083 Uiso 1 1 calc R . .
C66 C 0.0957(6) 0.2330(5) 0.8252(5) 0.073(4) Uani 1 1 d . . .
H66A H 0.1008 0.1949 0.8396 0.087 Uiso 1 1 calc R . .
C67 C 0.0241(6) 0.2505(4) 0.7999(4) 0.055(3) Uani 1 1 d . . .
H67A H -0.0199 0.2255 0.7981 0.066 Uiso 1 1 calc R . .
C68 C 0.0197(5) 0.3068(4) 0.7773(4) 0.046(2) Uani 1 1 d . . .
C69 C -0.1218(5) 0.3129(4) 0.7371(4) 0.044(2) Uani 1 1 d . . .
H69A H -0.1600 0.3449 0.7383 0.053 Uiso 1 1 calc R . .
H69B H -0.1332 0.2846 0.7654 0.053 Uiso 1 1 calc R . .
C70 C -0.1332(5) 0.2831(4) 0.6823(4) 0.053(3) Uani 1 1 d D . .
C71 C -0.1192(5) 0.2222(5) 0.6780(5) 0.066(3) Uani 1 1 d D . .
H71A H -0.1033 0.1998 0.7089 0.079 Uiso 1 1 calc R . .
C72 C -0.1296(6) 0.1967(5) 0.6276(6) 0.090(4) Uani 1 1 d D . .
H72A H -0.1218 0.1560 0.6253 0.108 Uiso 1 1 calc R . .
C73 C -0.1505(8) 0.2261(7) 0.5808(6) 0.101(5) Uani 1 1 d D . .
H73A H -0.1552 0.2072 0.5468 0.121 Uiso 1 1 calc R . .
C74 C -0.1648(8) 0.2870(6) 0.5860(5) 0.087(4) Uani 1 1 d D . .
H74A H -0.1815 0.3090 0.5550 0.104 Uiso 1 1 calc R . .
C75 C -0.1543(7) 0.3153(5) 0.6371(5) 0.076(4) Uani 1 1 d D . .
H75A H -0.1619 0.3560 0.6398 0.091 Uiso 1 1 calc R . .
C76 C -0.0635(5) 0.5464(3) 0.6985(3) 0.039(2) Uani 1 1 d . . .
H76A H -0.1203 0.5414 0.6904 0.047 Uiso 1 1 calc R . .
H76B H -0.0546 0.5836 0.7180 0.047 Uiso 1 1 calc R . .
C77 C -0.0223(5) 0.5472(3) 0.6462(4) 0.040(2) Uani 1 1 d . . .
C78 C 0.0724(5) 0.5413(4) 0.5910(4) 0.047(2) Uani 1 1 d . . .
C79 C 0.1414(6) 0.5323(4) 0.5668(4) 0.054(3) Uani 1 1 d . . .
H79A H 0.1857 0.5156 0.5859 0.065 Uiso 1 1 calc R . .
C80 C 0.1426(7) 0.5498(5) 0.5103(5) 0.072(3) Uani 1 1 d . . .
H80A H 0.1894 0.5460 0.4926 0.086 Uiso 1 1 calc R . .
C81 C 0.0750(7) 0.5723(4) 0.4815(4) 0.066(3) Uani 1 1 d . . .
H81A H 0.0773 0.5823 0.4446 0.079 Uiso 1 1 calc R . .
C82 C 0.0055(7) 0.5802(4) 0.5057(4) 0.063(3) Uani 1 1 d . . .
H82A H -0.0396 0.5952 0.4863 0.076 Uiso 1 1 calc R . .
C83 C 0.0052(5) 0.5647(4) 0.5618(4) 0.044(2) Uani 1 1 d . . .
C84 C -0.1340(6) 0.5916(4) 0.5848(4) 0.053(3) Uani 1 1 d . . .
H84A H -0.1678 0.5796 0.6134 0.064 Uiso 1 1 calc R . .
H84B H -0.1553 0.5740 0.5505 0.064 Uiso 1 1 calc R . .
C85 C -0.1373(5) 0.6574(5) 0.5793(4) 0.054(3) Uani 1 1 d D . .
C86 C -0.1722(5) 0.6844(5) 0.5330(4) 0.069(3) Uani 1 1 d D . .
H86A H -0.1920 0.6614 0.5034 0.082 Uiso 1 1 calc R . .
C87 C -0.1777(6) 0.7451(6) 0.5305(5) 0.089(4) Uani 1 1 d D . .
H87A H -0.2014 0.7629 0.4990 0.106 Uiso 1 1 calc R . .
C88 C -0.1489(8) 0.7797(6) 0.5733(6) 0.094(5) Uani 1 1 d D . .
H88A H -0.1533 0.8207 0.5709 0.112 Uiso 1 1 calc R . .
C89 C -0.1147(9) 0.7549(7) 0.6186(7) 0.112(5) Uani 1 1 d DU . .
H89A H -0.0950 0.7780 0.6480 0.134 Uiso 1 1 calc R . .
C90 C -0.1090(7) 0.6940(5) 0.6206(5) 0.077(4) Uani 1 1 d D . .
H90A H -0.0844 0.6768 0.6521 0.093 Uiso 1 1 calc R . .
N1 N 1.0269(4) 0.9919(3) 0.7438(3) 0.0394(18) Uani 1 1 d . . .
N2 N 0.9338(4) 1.0167(3) 0.6494(3) 0.0453(19) Uani 1 1 d . . .
N3 N 1.0284(4) 1.0635(3) 0.6088(3) 0.0425(19) Uani 1 1 d . . .
N4 N 0.9443(4) 0.8877(3) 0.7569(3) 0.0424(19) Uani 1 1 d . . .
N5 N 1.0488(4) 0.8299(3) 0.7454(3) 0.043(2) Uani 1 1 d . . .
N6 N 0.9312(4) 1.0589(3) 0.8058(3) 0.045(2) Uani 1 1 d . . .
N7 N 1.0266(4) 1.0812(3) 0.8689(3) 0.047(2) Uani 1 1 d . . .
N8 N 0.7581(4) 1.0725(3) 0.6839(3) 0.053(2) Uani 1 1 d . . .
N9 N 0.7768(5) 0.8842(3) 0.6821(4) 0.056(2) Uani 1 1 d . . .
N10 N 0.7732(5) 0.9746(4) 0.8327(4) 0.059(2) Uani 1 1 d . . .
N11 N -0.0309(4) 0.4959(3) 0.7332(3) 0.0355(16) Uani 1 1 d . . .
N12 N 0.0609(4) 0.5683(3) 0.8019(3) 0.0414(19) Uani 1 1 d . . .
N13 N -0.0108(4) 0.5590(3) 0.8744(3) 0.049(2) Uani 1 1 d . . .
N14 N 0.0607(4) 0.3984(3) 0.7557(3) 0.0426(19) Uani 1 1 d . . .
N15 N -0.0424(4) 0.3370(3) 0.7500(3) 0.0419(19) Uani 1 1 d . . .
N16 N 0.0526(4) 0.5314(3) 0.6447(3) 0.045(2) Uani 1 1 d . . .
N17 N -0.0541(4) 0.5686(3) 0.5981(3) 0.047(2) Uani 1 1 d . . .
N18 N 0.2225(5) 0.4075(3) 0.6819(4) 0.056(2) Uani 1 1 d . . .
N19 N 0.2324(5) 0.4887(4) 0.8371(3) 0.059(2) Uani 1 1 d . . .
N20 N 0.2342(5) 0.5916(4) 0.7000(3) 0.057(2) Uani 1 1 d . . .
O1 O 0.7486(4) 1.0187(3) 0.6739(3) 0.059(2) Uani 1 1 d . . .
O2 O 0.8201(4) 1.0879(3) 0.7119(3) 0.0577(19) Uani 1 1 d . . .
O3 O 0.7088(5) 1.1095(3) 0.6660(4) 0.093(3) Uani 1 1 d . . .
O4 O 0.8336(4) 0.9079(3) 0.6597(3) 0.0566(19) Uani 1 1 d . . .
O5 O 0.7598(4) 0.9080(3) 0.7262(3) 0.0549(19) Uani 1 1 d . . .
O6 O 0.7408(5) 0.8426(3) 0.6613(4) 0.080(3) Uani 1 1 d . . .
O7 O 0.7559(3) 1.0106(3) 0.7945(3) 0.059(2) Uani 1 1 d . . .
O8 O 0.8390(4) 0.9469(3) 0.8315(3) 0.0573(19) Uani 1 1 d . . .
O9 O 0.7295(4) 0.9669(4) 0.8708(3) 0.073(2) Uani 1 1 d . . .
O10 O 0.1612(4) 0.4292(3) 0.6574(3) 0.0528(18) Uani 1 1 d . . .
O11 O 0.2379(4) 0.4222(3) 0.7309(3) 0.059(2) Uani 1 1 d . . .
O12 O 0.2662(5) 0.3749(4) 0.6574(4) 0.102(3) Uani 1 1 d . . .
O13 O 0.2480(4) 0.5249(3) 0.8006(3) 0.0557(19) Uani 1 1 d . . .
O14 O 0.1661(4) 0.4652(3) 0.8330(3) 0.070(2) Uani 1 1 d . . .
O15 O 0.2817(5) 0.4783(4) 0.8750(4) 0.101(3) Uani 1 1 d . . .
O16 O 0.2430(4) 0.5392(3) 0.6844(3) 0.0546(19) Uani 1 1 d . . .
O17 O 0.1695(4) 0.6028(3) 0.7221(3) 0.0558(19) Uani 1 1 d . . .
O18 O 0.2842(5) 0.6287(4) 0.6975(4) 0.101(3) Uani 1 1 d . . .
O19 O 0.0589(9) 0.2028(7) 0.0334(5) 0.171(6) Uani 1 1 d . . .
C91 C 0.0184(7) 0.2082(7) 0.0743(11) 0.242(9) Uani 1 1 d DU . .
H91A H -0.0080 0.2463 0.0707 0.290 Uiso 1 1 calc R . .
H91B H 0.0559 0.2109 0.1063 0.290 Uiso 1 1 calc R . .
C92 C -0.0444(11) 0.1634(9) 0.0882(11) 0.261(10) Uani 1 1 d DU . .
H92A H -0.0687 0.1761 0.1206 0.391 Uiso 1 1 calc R . .
H92B H -0.0200 0.1254 0.0948 0.391 Uiso 1 1 calc R . .
H92C H -0.0841 0.1605 0.0581 0.391 Uiso 1 1 calc R . .
C93 C 0.1210(15) 0.2494(12) 0.0346(10) 0.203(8) Uani 1 1 d U . .
H93A H 0.1560 0.2459 0.0678 0.244 Uiso 1 1 calc R . .
H93B H 0.0968 0.2884 0.0338 0.244 Uiso 1 1 calc R . .
C94 C 0.1672(14) 0.2404(11) -0.0158(10) 0.206(8) Uani 1 1 d U . .
H94A H 0.2119 0.2669 -0.0142 0.310 Uiso 1 1 calc R . .
H94B H 0.1334 0.2485 -0.0483 0.310 Uiso 1 1 calc R . .
H94C H 0.1857 0.2002 -0.0168 0.310 Uiso 1 1 calc R . .
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'
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
O5 Sm1 O7 70.5(2) . . ?
O5 Sm1 O1 68.8(2) . . ?
O7 Sm1 O1 72.3(2) . . ?
O5 Sm1 O2 115.5(2) . . ?
O7 Sm1 O2 71.8(2) . . ?
O1 Sm1 O2 50.6(2) . . ?
O5 Sm1 O4 49.9(2) . . ?
O7 Sm1 O4 117.5(2) . . ?
O1 Sm1 O4 70.6(2) . . ?
O2 Sm1 O4 115.1(2) . . ?
O5 Sm1 O8 71.8(2) . . ?
O7 Sm1 O8 50.7(2) . . ?
O1 Sm1 O8 118.4(2) . . ?
O2 Sm1 O8 116.5(2) . . ?
O4 Sm1 O8 113.8(2) . . ?
O5 Sm1 N2 119.4(2) . . ?
O7 Sm1 N2 143.1(2) . . ?
O1 Sm1 N2 78.8(2) . . ?
O2 Sm1 N2 72.2(2) . . ?
O4 Sm1 N2 71.7(2) . . ?
O8 Sm1 N2 162.7(2) . . ?
O5 Sm1 N4 78.0(2) . . ?
O7 Sm1 N4 118.5(2) . . ?
O1 Sm1 N4 139.2(2) . . ?
O2 Sm1 N4 166.0(2) . . ?
O4 Sm1 N4 69.9(2) . . ?
O8 Sm1 N4 70.0(2) . . ?
N2 Sm1 N4 98.3(2) . . ?
O5 Sm1 N6 141.6(2) . . ?
O7 Sm1 N6 76.2(2) . . ?
O1 Sm1 N6 118.3(2) . . ?
O2 Sm1 N6 69.7(2) . . ?
O4 Sm1 N6 166.1(2) . . ?
O8 Sm1 N6 72.6(2) . . ?
N2 Sm1 N6 98.7(2) . . ?
N4 Sm1 N6 102.5(2) . . ?
O5 Sm1 N1 139.4(2) . . ?
O7 Sm1 N1 135.7(2) . . ?
O1 Sm1 N1 139.4(2) . . ?
O2 Sm1 N1 103.7(2) . . ?
O4 Sm1 N1 104.4(2) . . ?
O8 Sm1 N1 100.7(2) . . ?
N2 Sm1 N1 62.1(2) . . ?
N4 Sm1 N1 62.4(2) . . ?
N6 Sm1 N1 61.7(2) . . ?
O5 Sm1 N8 91.3(2) . . ?
O7 Sm1 N8 68.1(2) . . ?
O1 Sm1 N8 25.3(2) . . ?
O2 Sm1 N8 25.5(2) . . ?
O4 Sm1 N8 93.7(2) . . ?
O8 Sm1 N8 118.8(2) . . ?
N2 Sm1 N8 75.9(2) . . ?
N4 Sm1 N8 163.6(2) . . ?
N6 Sm1 N8 93.6(2) . . ?
N1 Sm1 N8 124.8(2) . . ?
O5 Sm1 N10 66.8(2) . . ?
O7 Sm1 N10 25.1(2) . . ?
O1 Sm1 N10 94.2(2) . . ?
O2 Sm1 N10 94.9(2) . . ?
O4 Sm1 N10 116.5(2) . . ?
O8 Sm1 N10 25.8(2) . . ?
N2 Sm1 N10 167.1(2) . . ?
N4 Sm1 N10 94.0(2) . . ?
N6 Sm1 N10 74.9(2) . . ?
N1 Sm1 N10 121.7(2) . . ?
N8 Sm1 N10 93.1(2) . . ?
O11 Sm2 O17 116.3(2) . . ?
O11 Sm2 O10 50.6(2) . . ?
O17 Sm2 O10 114.9(2) . . ?
O11 Sm2 O16 70.1(2) . . ?
O17 Sm2 O16 50.7(2) . . ?
O10 Sm2 O16 70.2(2) . . ?
O11 Sm2 O14 73.5(2) . . ?
O17 Sm2 O14 109.8(2) . . ?
O10 Sm2 O14 119.1(2) . . ?
O16 Sm2 O14 115.4(2) . . ?
O11 Sm2 O13 69.6(2) . . ?
O17 Sm2 O13 68.9(2) . . ?
O10 Sm2 O13 115.4(2) . . ?
O16 Sm2 O13 68.4(2) . . ?
O14 Sm2 O13 49.4(2) . . ?
O11 Sm2 N16 119.9(2) . . ?
O17 Sm2 N16 74.6(2) . . ?
O10 Sm2 N16 70.7(2) . . ?
O16 Sm2 N16 80.2(2) . . ?
O14 Sm2 N16 163.2(2) . . ?
O13 Sm2 N16 141.9(2) . . ?
O11 Sm2 N14 76.4(2) . . ?
O17 Sm2 N14 166.9(2) . . ?
O10 Sm2 N14 75.2(2) . . ?
O16 Sm2 N14 142.2(2) . . ?
O14 Sm2 N14 69.3(2) . . ?
O13 Sm2 N14 115.5(2) . . ?
N16 Sm2 N14 102.5(2) . . ?
O11 Sm2 N12 142.7(2) . . ?
O17 Sm2 N12 68.1(2) . . ?
O10 Sm2 N12 165.1(2) . . ?
O16 Sm2 N12 117.3(2) . . ?
O14 Sm2 N12 70.6(2) . . ?
O13 Sm2 N12 79.4(2) . . ?
N16 Sm2 N12 97.3(2) . . ?
N14 Sm2 N12 99.9(2) . . ?
O11 Sm2 N11 136.5(2) . . ?
O17 Sm2 N11 106.4(2) . . ?
O10 Sm2 N11 104.3(2) . . ?
O16 Sm2 N11 142.0(2) . . ?
O14 Sm2 N11 100.2(2) . . ?
O13 Sm2 N11 138.1(2) . . ?
N16 Sm2 N11 63.2(2) . . ?
N14 Sm2 N11 61.7(2) . . ?
N12 Sm2 N11 61.6(2) . . ?
O11 Sm2 N18 25.3(2) . . ?
O17 Sm2 N18 117.1(2) . . ?
O10 Sm2 N18 25.5(2) . . ?
O16 Sm2 N18 66.5(2) . . ?
O14 Sm2 N18 97.0(2) . . ?
O13 Sm2 N18 91.9(2) . . ?
N16 Sm2 N18 95.1(2) . . ?
N14 Sm2 N18 75.7(2) . . ?
N12 Sm2 N18 167.6(2) . . ?
N11 Sm2 N18 123.7(2) . . ?
O11 Sm2 N20 91.8(2) . . ?
O17 Sm2 N20 25.7(2) . . ?
O10 Sm2 N20 93.9(2) . . ?
O16 Sm2 N20 25.3(2) . . ?
O14 Sm2 N20 111.9(2) . . ?
O13 Sm2 N20 63.0(2) . . ?
N16 Sm2 N20 79.4(2) . . ?
N14 Sm2 N20 167.3(2) . . ?
N12 Sm2 N20 92.2(2) . . ?
N11 Sm2 N20 128.7(2) . . ?
N18 Sm2 N20 91.7(2) . . ?
N1 C1 C2 108.9(7) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 N3 112.4(8) . . ?
N2 C2 C1 122.5(8) . . ?
N3 C2 C1 125.1(7) . . ?
C8 C3 C4 120.1(9) . . ?
C8 C3 N2 108.5(8) . . ?
C4 C3 N2 131.4(9) . . ?
C3 C4 C5 118.7(10) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C6 C5 C4 118.9(10) . . ?
C6 C5 H5A 120.6 . . ?
C4 C5 H5A 120.6 . . ?
C5 C6 C7 123.4(11) . . ?
C5 C6 H6A 118.3 . . ?
C7 C6 H6A 118.3 . . ?
C6 C7 C8 117.3(10) . . ?
C6 C7 H7A 121.3 . . ?
C8 C7 H7A 121.3 . . ?
N3 C8 C3 106.6(8) . . ?
N3 C8 C7 131.9(9) . . ?
C3 C8 C7 121.5(9) . . ?
N3 C9 C10 113.9(8) . . ?
N3 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N3 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C15 C10 C11 117.9(9) . . ?
C15 C10 C9 120.8(9) . . ?
C11 C10 C9 121.3(9) . . ?
C10 C11 C12 118.9(12) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
C13 C12 C11 121.7(13) . . ?
C13 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C12 C13 C14 122.5(13) . . ?
C12 C13 H13A 118.7 . . ?
C14 C13 H13A 118.7 . . ?
C13 C14 C15 116.0(12) . . ?
C13 C14 H14A 122.0 . . ?
C15 C14 H14A 122.0 . . ?
C10 C15 C14 122.9(11) . . ?
C10 C15 H15A 118.5 . . ?
C14 C15 H15A 118.5 . . ?
N1 C16 C17 109.6(7) . . ?
N1 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
N1 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 N5 112.3(7) . . ?
N4 C17 C16 122.8(7) . . ?
N5 C17 C16 124.8(7) . . ?
C19 C18 N4 131.7(8) . . ?
C19 C18 C23 119.9(8) . . ?
N4 C18 C23 108.4(8) . . ?
C18 C19 C20 118.8(9) . . ?
C18 C19 H19A 120.6 . . ?
C20 C19 H19A 120.6 . . ?
C19 C20 C21 121.8(9) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C22 C21 C20 119.5(9) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C21 C22 C23 118.3(9) . . ?
C21 C22 H22A 120.9 . . ?
C23 C22 H22A 120.9 . . ?
N5 C23 C22 131.9(9) . . ?
N5 C23 C18 106.6(7) . . ?
C22 C23 C18 121.5(9) . . ?
N5 C24 C25 112.0(8) . . ?
N5 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
N5 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C30 117.5(10) . . ?
C26 C25 C24 121.4(9) . . ?
C30 C25 C24 121.1(9) . . ?
C25 C26 C27 119.9(11) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C28 C27 C26 122.6(13) . . ?
C28 C27 H27A 118.7 . . ?
C26 C27 H27A 118.7 . . ?
C27 C28 C29 117.3(15) . . ?
C27 C28 H28A 121.4 . . ?
C29 C28 H28A 121.4 . . ?
C30 C29 C28 120.6(15) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C25 121.0(12) . . ?
C29 C30 H30A 119.5 . . ?
C25 C30 H30A 119.5 . . ?
C32 C31 N1 110.6(7) . . ?
C32 C31 H31A 109.5 . . ?
N1 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N6 C32 N7 113.1(8) . . ?
N6 C32 C31 121.1(8) . . ?
N7 C32 C31 125.7(8) . . ?
N6 C33 C34 130.8(9) . . ?
N6 C33 C38 108.7(8) . . ?
C34 C33 C38 120.5(9) . . ?
C33 C34 C35 115.9(9) . . ?
C33 C34 H34A 122.0 . . ?
C35 C34 H34A 122.0 . . ?
C36 C35 C34 121.7(10) . . ?
C36 C35 H35A 119.2 . . ?
C34 C35 H35A 119.2 . . ?
C35 C36 C37 124.1(10) . . ?
C35 C36 H36A 118.0 . . ?
C37 C36 H36A 118.0 . . ?
C36 C37 C38 114.9(9) . . ?
C36 C37 H37A 122.6 . . ?
C38 C37 H37A 122.6 . . ?
C37 C38 N7 132.3(9) . . ?
C37 C38 C33 122.9(9) . . ?
N7 C38 C33 104.8(8) . . ?
N7 C39 C40 112.9(4) . . ?
N7 C39 H39A 109.0 . . ?
C40 C39 H39A 109.0 . . ?
N7 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C45 C40 C41 121.2(6) . . ?
C45 C40 C39 117.1(6) . . ?
C41 C40 C39 121.2 . . ?
C42 C41 C40 121.4(6) . . ?
C42 C41 H41A 119.3 . . ?
C40 C41 H41A 119.3 . . ?
C41 C42 C43 113.7(11) . . ?
C41 C42 H42A 123.1 . . ?
C43 C42 H42A 123.1 . . ?
C44 C43 C42 128.6(14) . . ?
C44 C43 H43A 115.7 . . ?
C42 C43 H43A 115.7 . . ?
C43 C44 C45 114.8(14) . . ?
C43 C44 H44A 122.6 . . ?
C45 C44 H44A 122.6 . . ?
C40 C45 C44 119.9(11) . . ?
C40 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C47 C46 N11 110.9(7) . . ?
C47 C46 H46A 109.5 . . ?
N11 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
N11 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
N12 C47 N13 114.1(8) . . ?
N12 C47 C46 123.6(8) . . ?
N13 C47 C46 122.2(8) . . ?
C49 C48 C53 119.8(9) . . ?
C49 C48 N12 133.6(9) . . ?
C53 C48 N12 106.5(8) . . ?
C48 C49 C50 120.1(11) . . ?
C48 C49 H49A 119.9 . . ?
C50 C49 H49A 119.9 . . ?
C49 C50 C51 119.8(11) . . ?
C49 C50 H50A 120.1 . . ?
C51 C50 H50A 120.1 . . ?
C52 C51 C50 122.5(12) . . ?
C52 C51 H51A 118.8 . . ?
C50 C51 H51A 118.8 . . ?
C51 C52 C53 116.1(12) . . ?
C51 C52 H52A 121.9 . . ?
C53 C52 H52A 121.9 . . ?
N13 C53 C52 131.1(10) . . ?
N13 C53 C48 107.2(8) . . ?
C52 C53 C48 121.5(9) . . ?
N13 C54 C55 110.5(8) . . ?
N13 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
N13 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C60 C55 C56 118.3(11) . . ?
C60 C55 C54 122.4(10) . . ?
C56 C55 C54 119.3(10) . . ?
C57 C56 C55 118.8(12) . . ?
C57 C56 H56A 120.6 . . ?
C55 C56 H56A 120.6 . . ?
C58 C57 C56 123.4(13) . . ?
C58 C57 H57A 118.3 . . ?
C56 C57 H57A 118.3 . . ?
C57 C58 C59 117.0(13) . . ?
C57 C58 H58A 121.5 . . ?
C59 C58 H58A 121.5 . . ?
C58 C59 C60 122.5(13) . . ?
C58 C59 H59A 118.8 . . ?
C60 C59 H59A 118.8 . . ?
C59 C60 C55 119.9(12) . . ?
C59 C60 H60A 120.0 . . ?
C55 C60 H60A 120.0 . . ?
N11 C61 C62 107.8(7) . . ?
N11 C61 H61A 110.1 . . ?
C62 C61 H61A 110.1 . . ?
N11 C61 H61B 110.1 . . ?
C62 C61 H61B 110.1 . . ?
H61A C61 H61B 108.5 . . ?
N14 C62 N15 112.2(7) . . ?
N14 C62 C61 121.8(7) . . ?
N15 C62 C61 125.7(7) . . ?
C64 C63 N14 133.1(8) . . ?
C64 C63 C68 120.3(8) . . ?
N14 C63 C68 106.6(7) . . ?
C63 C64 C65 117.6(9) . . ?
C63 C64 H64A 121.2 . . ?
C65 C64 H64A 121.2 . . ?
C66 C65 C64 121.7(9) . . ?
C66 C65 H65A 119.2 . . ?
C64 C65 H65A 119.2 . . ?
C67 C66 C65 121.3(10) . . ?
C67 C66 H66A 119.3 . . ?
C65 C66 H66A 119.3 . . ?
C66 C67 C68 117.5(9) . . ?
C66 C67 H67A 121.3 . . ?
C68 C67 H67A 121.3 . . ?
N15 C68 C67 131.4(8) . . ?
N15 C68 C63 107.0(7) . . ?
C67 C68 C63 121.6(8) . . ?
N15 C69 C70 114.6(7) . . ?
N15 C69 H69A 108.6 . . ?
C70 C69 H69A 108.6 . . ?
N15 C69 H69B 108.6 . . ?
C70 C69 H69B 108.6 . . ?
H69A C69 H69B 107.6 . . ?
C75 C70 C71 120.3(10) . . ?
C75 C70 C69 119.8(9) . . ?
C71 C70 C69 119.9(9) . . ?
C72 C71 C70 118.3(11) . . ?
C72 C71 H71A 120.8 . . ?
C70 C71 H71A 120.9 . . ?
C73 C72 C71 124.5(12) . . ?
C73 C72 H72A 117.7 . . ?
C71 C72 H72A 117.7 . . ?
C72 C73 C74 116.2(13) . . ?
C72 C73 H73A 121.9 . . ?
C74 C73 H73A 121.9 . . ?
C75 C74 C73 121.2(12) . . ?
C75 C74 H74A 119.4 . . ?
C73 C74 H74A 119.4 . . ?
C70 C75 C74 119.4(11) . . ?
C70 C75 H75A 120.3 . . ?
C74 C75 H75A 120.3 . . ?
C77 C76 N11 108.4(6) . . ?
C77 C76 H76A 110.0 . . ?
N11 C76 H76A 110.0 . . ?
C77 C76 H76B 110.0 . . ?
N11 C76 H76B 110.0 . . ?
H76A C76 H76B 108.4 . . ?
N16 C77 N17 113.3(8) . . ?
N16 C77 C76 121.9(7) . . ?
N17 C77 C76 124.5(7) . . ?
C79 C78 N16 131.0(8) . . ?
C79 C78 C83 121.6(9) . . ?
N16 C78 C83 107.4(8) . . ?
C78 C79 C80 116.6(9) . . ?
C78 C79 H79A 121.7 . . ?
C80 C79 H79A 121.7 . . ?
C81 C80 C79 121.1(11) . . ?
C81 C80 H80A 119.4 . . ?
C79 C80 H80A 119.4 . . ?
C82 C81 C80 121.9(10) . . ?
C82 C81 H81A 119.1 . . ?
C80 C81 H81A 119.1 . . ?
C81 C82 C83 116.9(10) . . ?
C81 C82 H82A 121.5 . . ?
C83 C82 H82A 121.5 . . ?
N17 C83 C78 107.2(8) . . ?
N17 C83 C82 131.0(9) . . ?
C78 C83 C82 121.8(9) . . ?
N17 C84 C85 113.7(7) . . ?
N17 C84 H84A 108.8 . . ?
C85 C84 H84A 108.8 . . ?
N17 C84 H84B 108.8 . . ?
C85 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C90 C85 C86 116.4(10) . . ?
C90 C85 C84 121.9(9) . . ?
C86 C85 C84 121.6(9) . . ?
C87 C86 C85 120.1(11) . . ?
C87 C86 H86A 119.9 . . ?
C85 C86 H86A 119.9 . . ?
C88 C87 C86 121.0(12) . . ?
C88 C87 H87A 119.5 . . ?
C86 C87 H87A 119.5 . . ?
C89 C88 C87 120.2(13) . . ?
C89 C88 H88A 119.9 . . ?
C87 C88 H88A 119.9 . . ?
C88 C89 C90 118.3(15) . . ?
C88 C89 H89A 120.8 . . ?
C90 C89 H89A 120.8 . . ?
C85 C90 C89 123.9(12) . . ?
C85 C90 H90A 118.0 . . ?
C89 C90 H90A 118.0 . . ?
C16 N1 C1 108.8(7) . . ?
C16 N1 C31 111.6(7) . . ?
C1 N1 C31 110.4(7) . . ?
C16 N1 Sm1 110.0(5) . . ?
C1 N1 Sm1 108.7(5) . . ?
C31 N1 Sm1 107.4(5) . . ?
C2 N2 C3 105.4(7) . . ?
C2 N2 Sm1 118.4(6) . . ?
C3 N2 Sm1 135.3(5) . . ?
C8 N3 C2 107.1(7) . . ?
C8 N3 C9 126.5(8) . . ?
C2 N3 C9 126.3(8) . . ?
C17 N4 C18 105.8(7) . . ?
C17 N4 Sm1 117.8(5) . . ?
C18 N4 Sm1 134.6(5) . . ?
C17 N5 C23 106.9(7) . . ?
C17 N5 C24 127.3(7) . . ?
C23 N5 C24 125.6(7) . . ?
C32 N6 C33 105.6(7) . . ?
C32 N6 Sm1 118.0(6) . . ?
C33 N6 Sm1 135.3(5) . . ?
C32 N7 C38 107.8(7) . . ?
C32 N7 C39 127.3(7) . . ?
C38 N7 C39 124.7(7) . . ?
O3 N8 O1 121.1(8) . . ?
O3 N8 O2 121.2(8) . . ?
O1 N8 O2 117.7(7) . . ?
O3 N8 Sm1 174.3(7) . . ?
O1 N8 Sm1 58.8(4) . . ?
O2 N8 Sm1 59.4(4) . . ?
O6 N9 O5 123.5(9) . . ?
O6 N9 O4 121.7(9) . . ?
O5 N9 O4 114.8(7) . . ?
O6 N9 Sm1 178.6(7) . . ?
O5 N9 Sm1 55.4(4) . . ?
O4 N9 Sm1 59.4(4) . . ?
O9 N10 O7 122.0(8) . . ?
O9 N10 O8 120.8(8) . . ?
O7 N10 O8 117.2(8) . . ?
O9 N10 Sm1 173.6(6) . . ?
O7 N10 Sm1 57.2(4) . . ?
O8 N10 Sm1 60.5(5) . . ?
C61 N11 C46 109.6(6) . . ?
C61 N11 C76 109.7(6) . . ?
C46 N11 C76 110.7(6) . . ?
C61 N11 Sm2 109.7(5) . . ?
C46 N11 Sm2 108.2(4) . . ?
C76 N11 Sm2 108.9(4) . . ?
C47 N12 C48 106.6(7) . . ?
C47 N12 Sm2 112.2(5) . . ?
C48 N12 Sm2 128.2(5) . . ?
C47 N13 C53 105.5(8) . . ?
C47 N13 C54 126.2(8) . . ?
C53 N13 C54 126.8(8) . . ?
C62 N14 C63 107.3(7) . . ?
C62 N14 Sm2 118.6(5) . . ?
C63 N14 Sm2 134.1(5) . . ?
C62 N15 C68 106.9(7) . . ?
C62 N15 C69 128.1(7) . . ?
C68 N15 C69 125.0(7) . . ?
C77 N16 C78 106.2(7) . . ?
C77 N16 Sm2 119.0(6) . . ?
C78 N16 Sm2 134.7(5) . . ?
C77 N17 C83 105.8(7) . . ?
C77 N17 C84 128.8(8) . . ?
C83 N17 C84 125.4(8) . . ?
O12 N18 O11 122.3(9) . . ?
O12 N18 O10 120.4(9) . . ?
O11 N18 O10 117.3(8) . . ?
O12 N18 Sm2 172.7(7) . . ?
O11 N18 Sm2 58.2(4) . . ?
O10 N18 Sm2 59.3(4) . . ?
O15 N19 O14 122.9(9) . . ?
O15 N19 O13 119.8(9) . . ?
O14 N19 O13 117.3(8) . . ?
O15 N19 Sm2 169.2(7) . . ?
O14 N19 Sm2 59.2(5) . . ?
O13 N19 Sm2 59.5(4) . . ?
O18 N20 O16 123.1(8) . . ?
O18 N20 O17 120.9(8) . . ?
O16 N20 O17 115.9(7) . . ?
O18 N20 Sm2 165.4(7) . . ?
O16 N20 Sm2 59.1(4) . . ?
O17 N20 Sm2 58.2(4) . . ?
N8 O1 Sm1 96.0(5) . . ?
N8 O2 Sm1 95.1(5) . . ?
N9 O4 Sm1 95.5(5) . . ?
N9 O5 Sm1 99.7(5) . . ?
N10 O7 Sm1 97.7(5) . . ?
N10 O8 Sm1 93.7(5) . . ?
N18 O10 Sm2 95.2(5) . . ?
N18 O11 Sm2 96.5(5) . . ?
N19 O13 Sm2 95.5(5) . . ?
N19 O14 Sm2 96.1(5) . . ?
N20 O16 Sm2 95.6(5) . . ?
N20 O17 Sm2 96.1(5) . . ?
C91 O19 C93 109.9(16) . . ?
O19 C91 C92 123(2) . . ?
O19 C91 H91A 106.6 . . ?
C92 C91 H91A 106.6 . . ?
O19 C91 H91B 106.6 . . ?
C92 C91 H91B 106.6 . . ?
H91A C91 H91B 106.6 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O19 C93 C94 107(2) . . ?
O19 C93 H93A 110.3 . . ?
C94 C93 H93A 110.3 . . ?
O19 C93 H93B 110.3 . . ?
C94 C93 H93B 110.3 . . ?
H93A C93 H93B 108.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
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 O5 2.459(6) . ?
Sm1 O7 2.485(6) . ?
Sm1 O1 2.499(6) . ?
Sm1 O2 2.511(7) . ?
Sm1 O4 2.544(7) . ?
Sm1 O8 2.555(7) . ?
Sm1 N2 2.577(7) . ?
Sm1 N4 2.590(7) . ?
Sm1 N6 2.605(7) . ?
Sm1 N1 2.738(6) . ?
Sm1 N8 2.906(7) . ?
Sm1 N10 2.929(8) . ?
Sm2 O11 2.487(6) . ?
Sm2 O17 2.496(6) . ?
Sm2 O10 2.510(6) . ?
Sm2 O16 2.518(6) . ?
Sm2 O14 2.537(7) . ?
Sm2 O13 2.543(6) . ?
Sm2 N16 2.585(7) . ?
Sm2 N14 2.588(7) . ?
Sm2 N12 2.631(7) . ?
Sm2 N11 2.715(6) . ?
Sm2 N18 2.907(8) . ?
Sm2 N20 2.921(8) . ?
C1 N1 1.463(11) . ?
C1 C2 1.503(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.299(10) . ?
C2 N3 1.356(11) . ?
C3 C8 1.374(13) . ?
C3 C4 1.397(13) . ?
C3 N2 1.399(11) . ?
C4 C5 1.399(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.360(16) . ?
C5 H5A 0.9300 . ?
C6 C7 1.376(16) . ?
C6 H6A 0.9300 . ?
C7 C8 1.379(14) . ?
C7 H7A 0.9300 . ?
C8 N3 1.355(11) . ?
C9 N3 1.482(12) . ?
C9 C10 1.499(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.371(14) . ?
C10 C11 1.376(14) . ?
C11 C12 1.380(17) . ?
C11 H11A 0.9300 . ?
C12 C13 1.298(19) . ?
C12 H12A 0.9300 . ?
C13 C14 1.377(19) . ?
C13 H13A 0.9300 . ?
C14 C15 1.380(16) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 N1 1.456(10) . ?
C16 C17 1.490(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N4 1.329(10) . ?
C17 N5 1.351(10) . ?
C18 C19 1.363(13) . ?
C18 N4 1.388(11) . ?
C18 C23 1.395(12) . ?
C19 C20 1.370(13) . ?
C19 H19A 0.9300 . ?
C20 C21 1.403(15) . ?
C20 H20A 0.9300 . ?
C21 C22 1.368(14) . ?
C21 H21A 0.9300 . ?
C22 C23 1.390(13) . ?
C22 H22A 0.9300 . ?
C23 N5 1.374(11) . ?
C24 N5 1.479(11) . ?
C24 C25 1.479(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.344(14) . ?
C25 C30 1.395(13) . ?
C26 C27 1.415(18) . ?
C26 H26A 0.9300 . ?
C27 C28 1.30(2) . ?
C27 H27A 0.9300 . ?
C28 C29 1.40(2) . ?
C28 H28A 0.9300 . ?
C29 C30 1.36(2) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.469(12) . ?
C31 N1 1.480(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N6 1.318(10) . ?
C32 N7 1.319(11) . ?
C33 N6 1.392(11) . ?
C33 C34 1.394(12) . ?
C33 C38 1.398(13) . ?
C34 C35 1.402(14) . ?
C34 H34A 0.9300 . ?
C35 C36 1.360(15) . ?
C35 H35A 0.9300 . ?
C36 C37 1.366(15) . ?
C36 H36A 0.9300 . ?
C37 C38 1.393(13) . ?
C37 H37A 0.9300 . ?
C38 N7 1.398(12) . ?
C39 N7 1.499(9) . ?
C39 C40 1.5163 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C45 1.309(14) . ?
C40 C41 1.3899 . ?
C41 C42 1.365(13) . ?
C41 H41A 0.9300 . ?
C42 C43 1.394(18) . ?
C42 H42A 0.9300 . ?
C43 C44 1.284(19) . ?
C43 H43A 0.9300 . ?
C44 C45 1.463(18) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 C47 1.472(12) . ?
C46 N11 1.485(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 N12 1.296(11) . ?
C47 N13 1.352(12) . ?
C48 C49 1.340(13) . ?
C48 C53 1.409(14) . ?
C48 N12 1.409(11) . ?
C49 C50 1.357(16) . ?
C49 H49A 0.9300 . ?
C50 C51 1.401(19) . ?
C50 H50A 0.9300 . ?
C51 C52 1.358(18) . ?
C51 H51A 0.9300 . ?
C52 C53 1.392(15) . ?
C52 H52A 0.9300 . ?
C53 N13 1.391(11) . ?
C54 N13 1.467(12) . ?
C54 C55 1.485(14) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C60 1.376(15) . ?
C55 C56 1.394(14) . ?
C56 C57 1.381(17) . ?
C56 H56A 0.9300 . ?
C57 C58 1.345(19) . ?
C57 H57A 0.9300 . ?
C58 C59 1.361(19) . ?
C58 H58A 0.9300 . ?
C59 C60 1.376(17) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 N11 1.474(10) . ?
C61 C62 1.482(11) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 N14 1.325(10) . ?
C62 N15 1.348(10) . ?
C63 C64 1.369(12) . ?
C63 N14 1.392(10) . ?
C63 C68 1.417(12) . ?
C64 C65 1.398(14) . ?
C64 H64A 0.9300 . ?
C65 C66 1.385(15) . ?
C65 H65A 0.9300 . ?
C66 C67 1.373(14) . ?
C66 H66A 0.9300 . ?
C67 C68 1.384(12) . ?
C67 H67A 0.9300 . ?
C68 N15 1.381(11) . ?
C69 N15 1.456(10) . ?
C69 C70 1.494(13) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C75 1.347(15) . ?
C70 C71 1.398(14) . ?
C71 C72 1.357(17) . ?
C71 H71A 0.9300 . ?
C72 C73 1.346(19) . ?
C72 H72A 0.9300 . ?
C73 C74 1.402(19) . ?
C73 H73A 0.9300 . ?
C74 C75 1.397(17) . ?
C74 H74A 0.9300 . ?
C75 H75A 0.9300 . ?
C76 C77 1.494(12) . ?
C76 N11 1.499(10) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 N16 1.316(10) . ?
C77 N17 1.344(11) . ?
C78 C79 1.358(13) . ?
C78 N16 1.391(11) . ?
C78 C83 1.398(12) . ?
C79 C80 1.435(14) . ?
C79 H79A 0.9300 . ?
C80 C81 1.391(16) . ?
C80 H80A 0.9300 . ?
C81 C82 1.361(16) . ?
C81 H81A 0.9300 . ?
C82 C83 1.411(14) . ?
C82 H82A 0.9300 . ?
C83 N17 1.385(12) . ?
C84 N17 1.458(11) . ?
C84 C85 1.490(13) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 C90 1.361(15) . ?
C85 C86 1.375(14) . ?
C86 C87 1.375(16) . ?
C86 H86A 0.9300 . ?
C87 C88 1.364(18) . ?
C87 H87A 0.9300 . ?
C88 C89 1.33(2) . ?
C88 H88A 0.9300 . ?
C89 C90 1.377(18) . ?
C89 H89A 0.9300 . ?
C90 H90A 0.9300 . ?
N8 O3 1.234(10) . ?
N8 O1 1.247(10) . ?
N8 O2 1.256(10) . ?
N9 O6 1.208(10) . ?
N9 O5 1.253(10) . ?
N9 O4 1.255(10) . ?
N10 O9 1.239(11) . ?
N10 O7 1.252(10) . ?
N10 O8 1.276(10) . ?
N18 O12 1.225(11) . ?
N18 O11 1.248(10) . ?
N18 O10 1.254(10) . ?
N19 O15 1.218(11) . ?
N19 O14 1.235(10) . ?
N19 O13 1.250(10) . ?
N20 O18 1.192(10) . ?
N20 O16 1.255(10) . ?
N20 O17 1.276(10) . ?
O19 C91 1.25(2) . ?
O19 C93 1.48(3) . ?
C91 C92 1.519(10) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.51(3) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
