#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000737.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_7000737
loop_
_publ_author_name
'Lü, Jian'
'Gao, Shui-Ying'
'Lin, Jing-Xiang'
'Shi, Lin-Xi'
'Cao, Rong'
'Batten, Stuart R.'
_publ_section_title
;
 Systematic investigation on the coordination chemistry of a sulfonated
 monoazo dye: Ligand-dominated d- and f-block derivatives
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1944
_journal_page_last               1953
_journal_paper_doi               10.1039/b814774d
_journal_year                    2009
_chemical_formula_sum            'C60 H54 Ho N13 O13 S3'
_chemical_formula_weight         1426.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 117.052(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.773(13)
_cell_length_b                   10.995(3)
_cell_length_c                   30.390(10)
_cell_measurement_reflns_used    13404
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.10
_cell_volume                     11836(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            44624
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trunk
_exptl_crystal_F_000             5680
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.516
_refine_diff_density_min         -2.546
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         13404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1227P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.2135
_reflns_number_gt                10718
_reflns_number_total             13404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B814774d.txt
_cod_data_source_block           Compd5c
_cod_original_cell_volume        11835(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7000737
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ho1 Ho 0.155825(6) 0.19322(2) 0.663951(9) 0.03406(12) Uani 1 1 d . . .
S1 S 0.19933(4) -0.08540(13) 0.73974(6) 0.0427(3) Uani 1 1 d . . .
S2 S 0.07864(4) 0.41856(15) 0.62410(6) 0.0470(3) Uani 1 1 d . . .
S3 S 0.10722(4) -0.05733(15) 0.57828(6) 0.0499(4) Uani 1 1 d . . .
O1W O 0.19000(11) 0.3808(4) 0.67925(17) 0.0486(10) Uani 1 1 d . . .
O1 O 0.18120(12) 0.0158(4) 0.70638(18) 0.0535(11) Uani 1 1 d . . .
O2 O 0.23536(12) -0.0500(5) 0.78001(18) 0.0556(11) Uani 1 1 d . . .
O3 O 0.20156(17) -0.1898(4) 0.7127(2) 0.0632(14) Uani 1 1 d . . .
O3W O 0.0203(2) 0.1591(11) 0.5163(3) 0.156(4) Uani 1 1 d . . .
O4 O 0.11383(12) 0.3486(4) 0.63786(17) 0.0491(10) Uani 1 1 d . . .
O4W O 0.16020(14) 0.6061(5) 0.6650(2) 0.0705(15) Uani 1 1 d . . .
O5 O 0.04596(14) 0.3530(6) 0.5890(2) 0.0739(15) Uani 1 1 d . . .
O6 O 0.08283(14) 0.5408(5) 0.6101(2) 0.0639(13) Uani 1 1 d . . .
O7 O 0.11813(13) 0.0556(4) 0.60766(18) 0.0569(11) Uani 1 1 d . . .
O8 O 0.06916(13) -0.0464(6) 0.5395(2) 0.0746(16) Uani 1 1 d . . .
O9 O 0.11403(18) -0.1628(5) 0.6089(3) 0.0742(16) Uani 1 1 d . . .
N1 N -0.0242(3) -0.2348(11) 0.9063(4) 0.106(3) Uani 1 1 d . . .
N2 N 0.0722(2) -0.2089(7) 0.8145(4) 0.089(2) Uani 1 1 d . . .
N3 N 0.1013(3) -0.1638(7) 0.8398(3) 0.083(2) Uani 1 1 d . . .
N4 N 0.0507(3) 0.3242(8) 1.0043(3) 0.088(2) Uani 1 1 d . . .
N5 N 0.05572(16) 0.3553(6) 0.8240(2) 0.0573(14) Uani 1 1 d . . .
N6 N 0.07226(16) 0.4455(6) 0.8162(2) 0.0594(14) Uani 1 1 d . . .
N7 N 0.3528(2) -0.0900(8) 0.4437(3) 0.089(2) Uani 1 1 d . . .
N8 N 0.24406(17) -0.0871(6) 0.5118(2) 0.0621(15) Uani 1 1 d . . .
N9 N 0.21012(17) -0.0668(6) 0.4834(2) 0.0603(14) Uani 1 1 d . . .
N10 N 0.17767(14) 0.2341(5) 0.75347(19) 0.0451(11) Uani 1 1 d . . .
N11 N 0.10831(13) 0.1370(5) 0.69579(19) 0.0441(11) Uani 1 1 d . . .
N12 N 0.21855(14) 0.1597(5) 0.6621(2) 0.0459(11) Uani 1 1 d . . .
N13 N 0.15541(16) 0.2425(5) 0.5830(2) 0.0512(12) Uani 1 1 d . . .
C1 C -0.0006(2) -0.2274(9) 0.8842(3) 0.070(2) Uani 1 1 d . . .
C2 C -0.0069(3) -0.2866(10) 0.8429(4) 0.085(3) Uani 1 1 d . . .
H2A H -0.0284 -0.3378 0.8281 0.102 Uiso 1 1 calc R . .
C3 C 0.0169(3) -0.2767(10) 0.8207(4) 0.086(3) Uani 1 1 d . . .
H3A H 0.0111 -0.3185 0.7907 0.103 Uiso 1 1 calc R . .
C4 C 0.0489(2) -0.2061(8) 0.8424(3) 0.071(2) Uani 1 1 d . . .
C5 C 0.0555(2) -0.1427(10) 0.8841(3) 0.081(3) Uani 1 1 d . . .
H5A H 0.0770 -0.0915 0.8989 0.097 Uiso 1 1 calc R . .
C6 C 0.0311(3) -0.1521(11) 0.9051(4) 0.090(3) Uani 1 1 d . . .
H6A H 0.0361 -0.1070 0.9341 0.108 Uiso 1 1 calc R . .
C7 C 0.1244(3) -0.1595(8) 0.8123(4) 0.070(2) Uani 1 1 d . . .
C8 C 0.1105(2) -0.1858(6) 0.7619(4) 0.074(3) Uani 1 1 d . . .
H8A H 0.0857 -0.2174 0.7437 0.089 Uiso 1 1 calc R . .
C9 C 0.1333(2) -0.1652(6) 0.7381(3) 0.0587(17) Uani 1 1 d . . .
H9A H 0.1245 -0.1819 0.7039 0.070 Uiso 1 1 calc R . .
C10 C 0.16967(16) -0.1191(5) 0.7672(2) 0.0459(13) Uani 1 1 d . . .
C11 C 0.1822(2) -0.0973(6) 0.8170(3) 0.0587(17) Uani 1 1 d . . .
H11A H 0.2071 -0.0677 0.8363 0.070 Uiso 1 1 calc R . .
C12 C 0.1592(2) -0.1176(8) 0.8392(3) 0.071(2) Uani 1 1 d . . .
H12A H 0.1681 -0.1018 0.8734 0.085 Uiso 1 1 calc R . .
C13 C 0.0505(2) 0.3337(8) 0.9598(3) 0.0641(19) Uani 1 1 d . . .
C14 C 0.0444(2) 0.2338(8) 0.9288(3) 0.0645(19) Uani 1 1 d . . .
H14A H 0.0388 0.1567 0.9380 0.077 Uiso 1 1 calc R . .
C15 C 0.0464(2) 0.2462(7) 0.8850(3) 0.0661(19) Uani 1 1 d . . .
H15A H 0.0418 0.1770 0.8644 0.079 Uiso 1 1 calc R . .
C16 C 0.05491(18) 0.3557(7) 0.8698(3) 0.0535(15) Uani 1 1 d . . .
C17 C 0.0595(2) 0.4571(8) 0.8991(3) 0.070(2) Uani 1 1 d . . .
H17A H 0.0643 0.5341 0.8890 0.084 Uiso 1 1 calc R . .
C18 C 0.0571(3) 0.4476(8) 0.9429(3) 0.077(2) Uani 1 1 d . . .
H18A H 0.0598 0.5185 0.9621 0.093 Uiso 1 1 calc R . .
C19 C 0.07129(18) 0.4403(6) 0.7683(3) 0.0504(14) Uani 1 1 d . . .
C20 C 0.04233(19) 0.3853(7) 0.7272(3) 0.0574(16) Uani 1 1 d . . .
H20A H 0.0213 0.3514 0.7297 0.069 Uiso 1 1 calc R . .
C21 C 0.04389(16) 0.3798(7) 0.6831(3) 0.0533(15) Uani 1 1 d . . .
H21A H 0.0241 0.3422 0.6551 0.064 Uiso 1 1 calc R . .
C22 C 0.07513(15) 0.4305(6) 0.6798(2) 0.0476(13) Uani 1 1 d . . .
C23 C 0.10274(18) 0.4889(7) 0.7199(3) 0.0574(16) Uani 1 1 d . . .
H23A H 0.1233 0.5256 0.7170 0.069 Uiso 1 1 calc R . .
C24 C 0.1011(2) 0.4953(8) 0.7643(3) 0.0649(19) Uani 1 1 d . . .
H24A H 0.1202 0.5367 0.7917 0.078 Uiso 1 1 calc R . .
C25 C 0.3250(2) -0.0840(7) 0.4591(3) 0.0666(19) Uani 1 1 d . . .
C26 C 0.2879(3) -0.0557(8) 0.4275(3) 0.073(2) Uani 1 1 d . . .
H26A H 0.2812 -0.0363 0.3941 0.088 Uiso 1 1 calc R . .
C27 C 0.2606(2) -0.0548(7) 0.4431(3) 0.0619(17) Uani 1 1 d . . .
H27A H 0.2353 -0.0356 0.4203 0.074 Uiso 1 1 calc R . .
C28 C 0.26943(19) -0.0815(7) 0.4915(3) 0.0573(16) Uani 1 1 d . . .
C29 C 0.3071(2) -0.1083(9) 0.5244(3) 0.079(2) Uani 1 1 d . . .
H29A H 0.3138 -0.1261 0.5579 0.094 Uiso 1 1 calc R . .
C30 C 0.3344(2) -0.1094(9) 0.5086(4) 0.081(3) Uani 1 1 d . . .
H30A H 0.3598 -0.1273 0.5314 0.097 Uiso 1 1 calc R . .
C31 C 0.1865(2) -0.0703(7) 0.5071(3) 0.0564(16) Uani 1 1 d . . .
C32 C 0.1488(2) -0.0400(8) 0.4787(3) 0.067(2) Uani 1 1 d . . .
H32A H 0.1395 -0.0205 0.4447 0.080 Uiso 1 1 calc R . .
C33 C 0.1247(2) -0.0383(7) 0.5005(3) 0.0613(17) Uani 1 1 d . . .
H33A H 0.0988 -0.0185 0.4809 0.074 Uiso 1 1 calc R . .
C34 C 0.13728(18) -0.0643(6) 0.5490(2) 0.0514(14) Uani 1 1 d . . .
C35 C 0.17510(19) -0.0954(8) 0.5778(3) 0.0631(18) Uani 1 1 d . . .
H35A H 0.1845 -0.1128 0.6120 0.076 Uiso 1 1 calc R . .
C36 C 0.1985(2) -0.1002(8) 0.5557(3) 0.067(2) Uani 1 1 d . . .
H36A H 0.2239 -0.1252 0.5749 0.080 Uiso 1 1 calc R . .
C37 C 0.2126(2) 0.2718(8) 0.7823(3) 0.0620(18) Uani 1 1 d . . .
H37A H 0.2281 0.2911 0.7671 0.074 Uiso 1 1 calc R . .
C38 C 0.2276(3) 0.2846(9) 0.8322(3) 0.079(3) Uani 1 1 d . . .
H38A H 0.2528 0.3115 0.8510 0.095 Uiso 1 1 calc R . .
C39 C 0.2053(2) 0.2577(8) 0.8550(3) 0.069(2) Uani 1 1 d . . .
H39A H 0.2153 0.2650 0.8898 0.082 Uiso 1 1 calc R . .
C40 C 0.1684(2) 0.2201(6) 0.8267(3) 0.0537(15) Uani 1 1 d . . .
C41 C 0.1439(3) 0.1888(6) 0.8467(3) 0.0609(19) Uani 1 1 d . . .
H41A H 0.1521 0.2002 0.8811 0.073 Uiso 1 1 calc R . .
C42 C 0.1093(2) 0.1433(7) 0.8190(3) 0.065(2) Uani 1 1 d . . .
H42A H 0.0936 0.1228 0.8339 0.078 Uiso 1 1 calc R . .
C43 C 0.09608(19) 0.1257(7) 0.7672(3) 0.0561(17) Uani 1 1 d . . .
C44 C 0.0606(2) 0.0758(7) 0.7365(3) 0.0636(19) Uani 1 1 d . . .
H44A H 0.0441 0.0552 0.7501 0.076 Uiso 1 1 calc R . .
C45 C 0.0494(2) 0.0563(7) 0.6873(3) 0.065(2) Uani 1 1 d . . .
H45A H 0.0255 0.0209 0.6667 0.078 Uiso 1 1 calc R . .
C46 C 0.07451(18) 0.0907(6) 0.6680(3) 0.0553(16) Uani 1 1 d . . .
H46A H 0.0667 0.0800 0.6337 0.066 Uiso 1 1 calc R . .
C47 C 0.15595(18) 0.2054(5) 0.7754(2) 0.0434(13) Uani 1 1 d . . .
C48 C 0.11912(17) 0.1561(5) 0.7455(2) 0.0421(12) Uani 1 1 d . . .
C49 C 0.24950(18) 0.1201(6) 0.7009(3) 0.0552(16) Uani 1 1 d . . .
H49A H 0.2483 0.1055 0.7310 0.066 Uiso 1 1 calc R . .
C50 C 0.28365(18) 0.0988(6) 0.6996(3) 0.0614(18) Uani 1 1 d . . .
H50A H 0.3052 0.0716 0.7283 0.074 Uiso 1 1 calc R . .
C51 C 0.2856(2) 0.1178(7) 0.6565(3) 0.068(2) Uani 1 1 d . . .
H51A H 0.3084 0.1018 0.6547 0.082 Uiso 1 1 calc R . .
C52 C 0.2546(2) 0.1603(7) 0.6158(3) 0.0614(18) Uani 1 1 d . . .
C53 C 0.2533(3) 0.1808(10) 0.5681(4) 0.089(3) Uani 1 1 d . . .
H53A H 0.2753 0.1664 0.5640 0.107 Uiso 1 1 calc R . .
C54 C 0.2223(3) 0.2190(10) 0.5302(4) 0.087(3) Uani 1 1 d . . .
H54A H 0.2228 0.2317 0.4995 0.104 Uiso 1 1 calc R . .
C55 C 0.1882(3) 0.2423(8) 0.5330(3) 0.075(2) Uani 1 1 d . . .
C56 C 0.1546(3) 0.2815(9) 0.4926(4) 0.080(2) Uani 1 1 d . . .
H56A H 0.1546 0.2964 0.4618 0.096 Uiso 1 1 calc R . .
C57 C 0.1230(3) 0.2981(7) 0.4967(3) 0.080(3) Uani 1 1 d . . .
H57A H 0.1004 0.3232 0.4692 0.096 Uiso 1 1 calc R . .
C58 C 0.1243(2) 0.2768(7) 0.5439(3) 0.0662(19) Uani 1 1 d . . .
H58A H 0.1019 0.2878 0.5473 0.079 Uiso 1 1 calc R . .
C59 C 0.2207(2) 0.1819(5) 0.6199(3) 0.0484(15) Uani 1 1 d . . .
C60 C 0.1872(2) 0.2247(6) 0.5780(3) 0.0537(16) Uani 1 1 d . . .
O2W O 0.1435(5) 0.5777(18) 0.8875(7) 0.270(8) Uiso 1 1 d . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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
O4 Ho1 O7 96.31(18) . . ?
O4 Ho1 O1 154.21(15) . . ?
O7 Ho1 O1 80.09(18) . . ?
O4 Ho1 O1W 71.45(16) . . ?
O7 Ho1 O1W 147.53(17) . . ?
O1 Ho1 O1W 123.71(16) . . ?
O4 Ho1 N10 94.69(17) . . ?
O7 Ho1 N10 136.67(17) . . ?
O1 Ho1 N10 72.24(18) . . ?
O1W Ho1 N10 75.39(16) . . ?
O4 Ho1 N13 79.59(17) . . ?
O7 Ho1 N13 72.36(19) . . ?
O1 Ho1 N13 122.47(17) . . ?
O1W Ho1 N13 75.82(17) . . ?
N10 Ho1 N13 150.97(19) . . ?
O4 Ho1 N12 132.46(16) . . ?
O7 Ho1 N12 101.85(17) . . ?
O1 Ho1 N12 72.86(16) . . ?
O1W Ho1 N12 69.75(15) . . ?
N10 Ho1 N12 101.02(17) . . ?
N13 Ho1 N12 65.17(18) . . ?
O4 Ho1 N11 76.15(16) . . ?
O7 Ho1 N11 77.02(17) . . ?
O1 Ho1 N11 78.17(15) . . ?
O1W Ho1 N11 125.84(16) . . ?
N10 Ho1 N11 65.26(16) . . ?
N13 Ho1 N11 138.17(17) . . ?
N12 Ho1 N11 150.70(17) . . ?
O3 S1 O2 113.7(3) . . ?
O3 S1 O1 110.6(3) . . ?
O2 S1 O1 111.6(3) . . ?
O3 S1 C10 109.3(3) . . ?
O2 S1 C10 105.8(3) . . ?
O1 S1 C10 105.3(3) . . ?
O6 S2 O5 115.6(4) . . ?
O6 S2 O4 110.3(3) . . ?
O5 S2 O4 111.5(3) . . ?
O6 S2 C22 106.4(3) . . ?
O5 S2 C22 108.0(3) . . ?
O4 S2 C22 104.2(3) . . ?
O9 S3 O8 114.6(4) . . ?
O9 S3 O7 111.8(4) . . ?
O8 S3 O7 109.6(3) . . ?
O9 S3 C34 108.5(3) . . ?
O8 S3 C34 106.8(3) . . ?
O7 S3 C34 105.0(3) . . ?
S1 O1 Ho1 171.5(3) . . ?
S2 O4 Ho1 160.4(3) . . ?
S3 O7 Ho1 158.6(3) . . ?
N3 N2 C4 107.5(9) . . ?
N2 N3 C7 108.8(9) . . ?
N6 N5 C16 115.5(6) . . ?
N5 N6 C19 112.4(6) . . ?
N9 N8 C28 117.1(6) . . ?
N8 N9 C31 113.6(6) . . ?
C37 N10 C47 117.4(6) . . ?
C37 N10 Ho1 121.2(4) . . ?
C47 N10 Ho1 121.0(4) . . ?
C46 N11 C48 118.5(5) . . ?
C46 N11 Ho1 124.2(4) . . ?
C48 N11 Ho1 117.3(4) . . ?
C49 N12 C59 118.0(6) . . ?
C49 N12 Ho1 123.2(4) . . ?
C59 N12 Ho1 118.8(4) . . ?
C58 N13 C60 118.8(7) . . ?
C58 N13 Ho1 121.8(5) . . ?
C60 N13 Ho1 119.2(4) . . ?
C2 C1 N1 123.5(9) . . ?
C2 C1 C6 117.5(8) . . ?
N1 C1 C6 119.1(9) . . ?
C1 C2 C3 122.7(9) . . ?
C4 C3 C2 119.6(10) . . ?
C5 C4 C3 118.8(8) . . ?
C5 C4 N2 128.4(8) . . ?
C3 C4 N2 112.8(9) . . ?
C4 C5 C6 120.7(8) . . ?
C5 C6 C1 120.8(10) . . ?
C12 C7 C8 121.7(7) . . ?
C12 C7 N3 113.5(8) . . ?
C8 C7 N3 124.6(9) . . ?
C7 C8 C9 120.1(8) . . ?
C10 C9 C8 117.0(8) . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 S1 119.7(5) . . ?
C9 C10 S1 119.8(6) . . ?
C12 C11 C10 121.2(8) . . ?
C7 C12 C11 119.6(8) . . ?
N4 C13 C14 122.2(8) . . ?
N4 C13 C18 120.8(9) . . ?
C14 C13 C18 117.0(7) . . ?
C15 C14 C13 120.4(7) . . ?
C14 C15 C16 122.6(8) . . ?
C15 C16 C17 117.7(7) . . ?
C15 C16 N5 116.5(7) . . ?
C17 C16 N5 125.6(7) . . ?
C18 C17 C16 120.8(7) . . ?
C17 C18 C13 121.3(8) . . ?
C24 C19 C20 120.1(7) . . ?
C24 C19 N6 116.2(6) . . ?
C20 C19 N6 123.7(6) . . ?
C21 C20 C19 120.6(6) . . ?
C20 C21 C22 119.1(6) . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 S2 120.3(5) . . ?
C21 C22 S2 119.7(5) . . ?
C22 C23 C24 121.1(6) . . ?
C23 C24 C19 119.1(7) . . ?
C26 C25 N7 122.8(8) . . ?
C26 C25 C30 118.1(7) . . ?
N7 C25 C30 119.1(8) . . ?
C27 C26 C25 121.7(7) . . ?
C26 C27 C28 120.8(7) . . ?
C27 C28 N8 126.4(7) . . ?
C27 C28 C29 118.3(7) . . ?
N8 C28 C29 115.3(7) . . ?
C30 C29 C28 120.9(8) . . ?
C29 C30 C25 120.2(8) . . ?
C36 C31 C32 118.2(7) . . ?
C36 C31 N9 124.7(6) . . ?
C32 C31 N9 117.1(6) . . ?
C31 C32 C33 119.5(7) . . ?
C34 C33 C32 121.3(7) . . ?
C33 C34 C35 119.6(7) . . ?
C33 C34 S3 122.2(5) . . ?
C35 C34 S3 118.2(5) . . ?
C36 C35 C34 118.7(7) . . ?
C35 C36 C31 122.6(7) . . ?
N10 C37 C38 124.4(7) . . ?
C37 C38 C39 118.7(8) . . ?
C38 C39 C40 119.6(7) . . ?
C39 C40 C41 123.6(7) . . ?
C39 C40 C47 117.2(7) . . ?
C41 C40 C47 119.0(7) . . ?
C42 C41 C40 122.4(7) . . ?
C41 C42 C43 120.0(6) . . ?
C48 C43 C44 117.3(7) . . ?
C48 C43 C42 119.9(7) . . ?
C44 C43 C42 122.8(6) . . ?
C45 C44 C43 121.2(6) . . ?
C44 C45 C46 117.9(7) . . ?
N11 C46 C45 122.6(7) . . ?
N10 C47 C40 122.6(6) . . ?
N10 C47 C48 118.3(5) . . ?
C40 C47 C48 119.1(6) . . ?
N11 C48 C43 122.4(6) . . ?
N11 C48 C47 118.0(5) . . ?
C43 C48 C47 119.5(6) . . ?
N12 C49 C50 123.2(7) . . ?
C51 C50 C49 118.9(7) . . ?
C50 C51 C52 119.8(6) . . ?
C51 C52 C59 118.4(7) . . ?
C51 C52 C53 124.4(7) . . ?
C59 C52 C53 117.2(8) . . ?
C54 C53 C52 121.4(8) . . ?
C53 C54 C55 123.0(9) . . ?
C60 C55 C56 117.1(8) . . ?
C60 C55 C54 119.1(9) . . ?
C56 C55 C54 123.8(9) . . ?
C57 C56 C55 121.5(9) . . ?
C56 C57 C58 117.9(9) . . ?
N13 C58 C57 122.5(8) . . ?
N12 C59 C52 121.6(7) . . ?
N12 C59 C60 117.9(6) . . ?
C52 C59 C60 120.4(7) . . ?
N13 C60 C55 122.2(8) . . ?
N13 C60 C59 118.8(6) . . ?
C55 C60 C59 119.0(7) . . ?
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
Ho1 O4 2.266(4) . ?
Ho1 O7 2.265(4) . ?
Ho1 O1 2.303(4) . ?
Ho1 O1W 2.396(4) . ?
Ho1 N10 2.492(5) . ?
Ho1 N13 2.513(6) . ?
Ho1 N12 2.547(5) . ?
Ho1 N11 2.560(5) . ?
S1 O3 1.438(5) . ?
S1 O2 1.452(5) . ?
S1 O1 1.456(4) . ?
S1 C10 1.767(6) . ?
S2 O6 1.442(5) . ?
S2 O5 1.444(5) . ?
S2 O4 1.481(4) . ?
S2 C22 1.766(7) . ?
S3 O9 1.433(6) . ?
S3 O8 1.439(5) . ?
S3 O7 1.475(5) . ?
S3 C34 1.787(7) . ?
N1 C1 1.381(10) . ?
N2 N3 1.171(10) . ?
N2 C4 1.514(12) . ?
N3 C7 1.496(11) . ?
N4 C13 1.352(11) . ?
N5 N6 1.271(8) . ?
N5 C16 1.406(9) . ?
N6 C19 1.438(9) . ?
N7 C25 1.384(9) . ?
N8 N9 1.248(8) . ?
N8 C28 1.403(8) . ?
N9 C31 1.418(9) . ?
N10 C37 1.326(8) . ?
N10 C47 1.347(8) . ?
N11 C46 1.322(8) . ?
N11 C48 1.385(8) . ?
N12 C49 1.332(9) . ?
N12 C59 1.347(9) . ?
N13 C58 1.322(9) . ?
N13 C60 1.356(8) . ?
C1 C2 1.331(14) . ?
C1 C6 1.398(12) . ?
C2 C3 1.397(13) . ?
C3 C4 1.373(13) . ?
C4 C5 1.363(13) . ?
C5 C6 1.385(12) . ?
C7 C12 1.330(13) . ?
C7 C8 1.401(14) . ?
C8 C9 1.412(11) . ?
C9 C10 1.402(9) . ?
C10 C11 1.383(10) . ?
C11 C12 1.378(10) . ?
C13 C14 1.396(12) . ?
C13 C18 1.421(11) . ?
C14 C15 1.376(11) . ?
C15 C16 1.384(10) . ?
C16 C17 1.387(12) . ?
C17 C18 1.381(11) . ?
C19 C24 1.387(9) . ?
C19 C20 1.395(10) . ?
C20 C21 1.371(10) . ?
C21 C22 1.406(8) . ?
C22 C23 1.373(9) . ?
C23 C24 1.381(10) . ?
C25 C26 1.379(12) . ?
C25 C30 1.405(12) . ?
C26 C27 1.367(10) . ?
C27 C28 1.381(10) . ?
C28 C29 1.403(11) . ?
C29 C30 1.372(11) . ?
C31 C36 1.373(10) . ?
C31 C32 1.389(10) . ?
C32 C33 1.392(10) . ?
C33 C34 1.355(10) . ?
C34 C35 1.395(9) . ?
C35 C36 1.371(10) . ?
C37 C38 1.362(11) . ?
C38 C39 1.381(12) . ?
C39 C40 1.386(11) . ?
C40 C41 1.404(10) . ?
C40 C47 1.415(9) . ?
C41 C42 1.340(12) . ?
C42 C43 1.429(11) . ?
C43 C48 1.391(8) . ?
C43 C44 1.401(11) . ?
C44 C45 1.369(12) . ?
C45 C46 1.423(9) . ?
C47 C48 1.434(9) . ?
C49 C50 1.397(9) . ?
C50 C51 1.363(11) . ?
C51 C52 1.371(12) . ?
C52 C59 1.428(9) . ?
C52 C53 1.446(13) . ?
C53 C54 1.315(15) . ?
C54 C55 1.420(13) . ?
C55 C60 1.399(10) . ?
C55 C56 1.409(13) . ?
C56 C57 1.331(14) . ?
C57 C58 1.433(12) . ?
C59 C60 1.441(10) . ?
