#------------------------------------------------------------------------------
#$Date: 2018-01-17 20:53:37 +0200 (Wed, 17 Jan 2018) $
#$Revision: 205328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/87/1548708.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_1548708
loop_
_publ_author_name
'Ga-Lai Law'
'Tiffany A. Pham'
'Jide Xu'
'Kenneth N. Raymond'
_publ_section_title
;
 A Single Sensisitizer for the Excitation of Visible and NIR Lanthanide
 Emitters (Sm, Eu, Tb, Dy and Ho) in Water with High Quantum Yields
;
_journal_name_full               'Angewandte Chemie Int. Ed. Engl'
_journal_page_first              2371
_journal_page_last               2374
_journal_paper_doi               10.1002/anie.201106748
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C54 H64 Ho N14 O16'
_chemical_formula_sum            'C54 H64 Ho N14 O16'
_chemical_formula_weight         1330.12
_chemical_name_common            tap003
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.455(5)
_cell_length_b                   47.542(13)
_cell_length_c                   27.414(8)
_cell_measurement_reflns_used    9594
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.28
_cell_volume                     22749(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ and ω 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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            293944
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.8258
_exptl_absorpt_correction_T_min  0.5145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    0.777
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             5448
_exptl_crystal_size_max          1.04
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.506(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         20707
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0488P)²+13.1328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                18681
_reflns_number_total             20707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Angew-Chem-Int-Ed-Engl-2912-51-2371.cif
_cod_data_source_block           tap003
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        22750(11)
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               1548708
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'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
C1 C 0.1336(3) 0.06836(8) 0.55512(14) 0.0484(10) Uani 1 1 d . . .
C2 C 0.1061(3) 0.09527(7) 0.55568(12) 0.0478(9) Uani 1 1 d . . .
H2 H 0.0526 0.0981 0.5592 0.057 Uiso 1 1 calc R . .
C3 C 0.1534(3) 0.11866(8) 0.55133(14) 0.0583(12) Uani 1 1 d . . .
C4 C 0.2333(3) 0.11380(9) 0.54659(14) 0.0527(10) Uani 1 1 d . . .
H4 H 0.2671 0.1294 0.5453 0.063 Uiso 1 1 calc R . .
C5 C 0.2625(3) 0.08749(8) 0.54390(15) 0.0546(10) Uani 1 1 d . . .
C6 C 0.2176(2) 0.06308(7) 0.54864(14) 0.0450(10) Uani 1 1 d . . .
C7 C 0.3455(3) 0.08536(10) 0.53569(17) 0.0668(13) Uani 1 1 d . . .
C8 C 0.4591(3) 0.05586(11) 0.5241(3) 0.100(2) Uani 1 1 d . . .
H8A H 0.4773 0.0719 0.5047 0.150 Uiso 1 1 calc R . .
H8B H 0.4655 0.0385 0.5053 0.150 Uiso 1 1 calc R . .
H8C H 0.4889 0.0546 0.5543 0.150 Uiso 1 1 calc R . .
C9 C 0.1269(3) 0.14813(8) 0.55393(14) 0.0560(11) Uani 1 1 d . . .
C10 C 0.0206(4) 0.18133(11) 0.5414(3) 0.133(3) Uani 1 1 d . . .
H10A H 0.0315 0.1898 0.5732 0.200 Uiso 1 1 calc R . .
H10B H -0.0349 0.1797 0.5370 0.200 Uiso 1 1 calc R . .
H10C H 0.0419 0.1932 0.5155 0.200 Uiso 1 1 calc R . .
C11 C 0.0818(3) 0.04381(8) 0.56073(14) 0.0518(10) Uani 1 1 d . . .
C12 C -0.0330(3) 0.02513(9) 0.60087(16) 0.0631(12) Uani 1 1 d . . .
H12A H -0.0434 0.0241 0.6363 0.076 Uiso 1 1 calc R . .
H12B H -0.0114 0.0068 0.5906 0.076 Uiso 1 1 calc R . .
C13 C -0.1077(3) 0.03012(12) 0.5740(2) 0.0929(17) Uani 1 1 d . . .
H13A H -0.1273 0.0489 0.5832 0.111 Uiso 1 1 calc R . .
H13B H -0.1455 0.0161 0.5854 0.111 Uiso 1 1 calc R . .
C14 C -0.1747(2) 0.01532(9) 0.4971(3) 0.0829(15) Uani 1 1 d . . .
H14A H -0.2198 0.0232 0.5142 0.099 Uiso 1 1 calc R . .
H14B H -0.1795 0.0200 0.4621 0.099 Uiso 1 1 calc R . .
C15 C -0.0904(3) 0.05718(9) 0.4969(2) 0.0818(13) Uani 1 1 d . . .
H15A H -0.0548 0.0676 0.5185 0.098 Uiso 1 1 calc R . .
H15B H -0.1394 0.0677 0.4956 0.098 Uiso 1 1 calc R . .
C16 C -0.0566(3) 0.05492(10) 0.4462(2) 0.0689(13) Uani 1 1 d . . .
H16A H -0.0717 0.0365 0.4323 0.083 Uiso 1 1 calc R . .
H16B H -0.0801 0.0697 0.4256 0.083 Uiso 1 1 calc R . .
C17 C 0.0585(3) 0.08139(9) 0.43665(18) 0.0655(12) Uani 1 1 d . . .
C18 C 0.1454(3) 0.08201(9) 0.43167(15) 0.0540(10) Uani 1 1 d . . .
C19 C 0.1802(3) 0.10843(8) 0.42530(15) 0.0587(12) Uani 1 1 d . . .
H19 H 0.1487 0.1247 0.4238 0.070 Uiso 1 1 calc R . .
C20 C 0.2561(3) 0.11138(8) 0.42127(15) 0.0517(10) Uani 1 1 d . . .
C21 C 0.2904(3) 0.14041(8) 0.41833(15) 0.0569(11) Uani 1 1 d . . .
C22 C 0.3941(3) 0.17243(10) 0.4412(2) 0.0882(16) Uani 1 1 d . . .
H22A H 0.3970 0.1793 0.4076 0.132 Uiso 1 1 calc R . .
H22B H 0.4459 0.1699 0.4541 0.132 Uiso 1 1 calc R . .
H22C H 0.3664 0.1861 0.4613 0.132 Uiso 1 1 calc R . .
C23 C 0.4436(3) 0.01304(10) 0.4010(3) 0.122(3) Uani 1 1 d . . .
H23A H 0.4437 0.0049 0.4339 0.182 Uiso 1 1 calc R . .
H23B H 0.4943 0.0209 0.3939 0.182 Uiso 1 1 calc R . .
H23C H 0.4313 -0.0016 0.3771 0.182 Uiso 1 1 calc R . .
C24 C 0.2724(2) 0.06099(8) 0.42763(14) 0.0489(10) Uani 1 1 d . . .
C25 C 0.1927(3) 0.05724(7) 0.43478(12) 0.0437(9) Uani 1 1 d . . .
C26 C 0.3812(4) 0.15139(9) 0.30534(17) 0.0754(16) Uani 1 1 d . . .
H26 H 0.3272 0.1493 0.3038 0.091 Uiso 1 1 calc R . .
C27 C 0.4263(3) 0.12822(9) 0.30865(15) 0.0637(13) Uani 1 1 d . . .
C28 C 0.5072(4) 0.13174(8) 0.31340(15) 0.0771(17) Uani 1 1 d . . .
H28 H 0.5387 0.1156 0.3173 0.093 Uiso 1 1 calc R . .
C29 C 0.5408(4) 0.15809(9) 0.31237(17) 0.0747(16) Uani 1 1 d . . .
C30 C 0.3635(3) 0.20433(8) 0.30212(15) 0.0623(13) Uani 1 1 d . . .
C31 C 0.3054(3) 0.08731(8) 0.42221(14) 0.0569(11) Uani 1 1 d . . .
H31 H 0.3593 0.0893 0.4192 0.068 Uiso 1 1 calc R . .
C32 C 0.2846(5) 0.06717(12) 0.2837(3) 0.138(3) Uani 1 1 d . . .
H32A H 0.3012 0.0558 0.3116 0.207 Uiso 1 1 calc R . .
H32B H 0.2938 0.0567 0.2534 0.207 Uiso 1 1 calc R . .
H32C H 0.2298 0.0713 0.2867 0.207 Uiso 1 1 calc R . .
C33 C 0.6230(4) 0.15844(9) 0.3138(2) 0.0798(16) Uani 1 1 d . B .
C34 C 0.5286(3) 0.30363(9) 0.19527(15) 0.0653(15) Uani 1 1 d . . .
C35 C 0.4532(3) 0.30731(8) 0.17955(14) 0.0508(10) Uani 1 1 d . . .
C36 C 0.4228(3) 0.33506(8) 0.17239(13) 0.0572(11) Uani 1 1 d . . .
H36 H 0.3714 0.3376 0.1618 0.069 Uiso 1 1 calc R . .
C37 C 0.4703(3) 0.35852(8) 0.18126(14) 0.0529(11) Uani 1 1 d . . .
C38 C 0.5440(3) 0.35449(8) 0.19496(14) 0.0584(13) Uani 1 1 d . . .
H38 H 0.5759 0.3704 0.1998 0.070 Uiso 1 1 calc R . .
C39 C 0.5738(2) 0.32849(7) 0.20200(14) 0.0460(9) Uani 1 1 d . . .
C40 C 0.3996(3) 0.28282(8) 0.16987(16) 0.0701(14) Uani 1 1 d . A .
C41 C 0.6533(3) 0.32640(9) 0.22042(18) 0.0655(12) Uani 1 1 d . . .
C42 C 0.4381(3) 0.38807(8) 0.17646(15) 0.0624(12) Uani 1 1 d . . .
C43 C 0.3257(4) 0.41915(11) 0.1869(2) 0.102(2) Uani 1 1 d . . .
H43A H 0.3559 0.4316 0.1658 0.153 Uiso 1 1 calc R . .
H43B H 0.3216 0.4275 0.2195 0.153 Uiso 1 1 calc R . .
H43C H 0.2744 0.4167 0.1730 0.153 Uiso 1 1 calc R . .
C44 C 0.2908(3) 0.26334(10) 0.12252(18) 0.0772(13) Uani 0.50 1 d PDU A 1
H44A H 0.2911 0.2600 0.0869 0.093 Uiso 0.50 1 calc PR A 1
H44B H 0.3060 0.2455 0.1386 0.093 Uiso 0.50 1 calc PR A 1
C44A C 0.2908(3) 0.26334(10) 0.12252(18) 0.0772(13) Uani 0.50 1 d P A 2
H44C H 0.2604 0.2695 0.0944 0.116 Uiso 0.50 1 calc PR A 2
H44D H 0.2572 0.2609 0.1508 0.116 Uiso 0.50 1 calc PR A 2
H44E H 0.3159 0.2454 0.1149 0.116 Uiso 0.50 1 calc PR A 2
C45 C 0.2138(5) 0.2699(3) 0.1370(5) 0.126(5) Uani 0.50 1 d PDU A 1
H45A H 0.1795 0.2561 0.1212 0.151 Uiso 0.50 1 calc PR A 1
H45B H 0.2011 0.2886 0.1232 0.151 Uiso 0.50 1 calc PR A 1
C46 C 0.2137(6) 0.3009(2) 0.2118(4) 0.071(2) Uani 0.50 1 d PU . 1
H46A H 0.2559 0.3087 0.1919 0.085 Uiso 0.50 1 calc PR . 1
H46B H 0.1688 0.3135 0.2089 0.085 Uiso 0.50 1 calc PR . 1
C47 C 0.1190(5) 0.2579(3) 0.2024(5) 0.102(4) Uani 0.50 1 d PDU A 1
H47A H 0.0961 0.2670 0.2314 0.122 Uiso 0.50 1 calc PR A 1
H47B H 0.0854 0.2622 0.1742 0.122 Uiso 0.50 1 calc PR A 1
C48 C 0.1183(6) 0.2285(2) 0.2098(5) 0.096(4) Uani 0.50 1 d PD A 1
H48A H 0.1114 0.2194 0.1776 0.116 Uiso 0.50 1 calc PR A 1
H48B H 0.0723 0.2239 0.2295 0.116 Uiso 0.50 1 calc PR A 1
C49 C 0.7970(7) 0.18826(19) 0.2786(4) 0.079(3) Uani 0.50 1 d P . 1
H49A H 0.8436 0.1780 0.2890 0.094 Uiso 0.50 1 calc PR . 1
H49B H 0.7767 0.1788 0.2492 0.094 Uiso 0.50 1 calc PR . 1
C50 C 0.1615(8) 0.2181(3) 0.2883(4) 0.098(4) Uani 0.50 1 d PU A 1
H50A H 0.1369 0.2004 0.2993 0.118 Uiso 0.50 1 calc PR A 1
H50B H 0.1241 0.2336 0.2925 0.118 Uiso 0.50 1 calc PR A 1
C51 C 0.2401(3) 0.22459(11) 0.3237(2) 0.0853(15) Uani 0.50 1 d PU A 1
H51A H 0.2648 0.2420 0.3117 0.102 Uiso 0.50 1 calc PR A 2
H51B H 0.2224 0.2283 0.3574 0.102 Uiso 0.50 1 calc PR A 2
C51A C 0.2401(3) 0.22459(11) 0.3237(2) 0.0853(15) Uani 0.50 1 d P A 2
H51C H 0.1959 0.2191 0.3435 0.128 Uiso 0.50 1 calc PR A 2
H51D H 0.2238 0.2274 0.2899 0.128 Uiso 0.50 1 calc PR A 2
H51E H 0.2617 0.2421 0.3365 0.128 Uiso 0.50 1 calc PR A 2
C52 C 0.7395(4) 0.18679(14) 0.3177(3) 0.107(2) Uani 0.50 1 d PU B 1
H52A H 0.7566 0.1710 0.3386 0.128 Uiso 0.50 1 calc PR B 1
H52B H 0.7478 0.2041 0.3371 0.128 Uiso 0.50 1 calc PR B 1
C52A C 0.7395(4) 0.18679(14) 0.3177(3) 0.107(2) Uani 0.50 1 d P B 2
H52C H 0.7528 0.2068 0.3192 0.160 Uiso 0.50 1 calc PR B 2
H52D H 0.7626 0.1784 0.2886 0.160 Uiso 0.50 1 calc PR B 2
H52E H 0.7588 0.1772 0.3469 0.160 Uiso 0.50 1 calc PR B 2
C53 C 0.7643(4) 0.29884(14) 0.2404(3) 0.117(2) Uani 0.50 1 d PU . 1
H53A H 0.7829 0.2805 0.2281 0.141 Uiso 0.50 1 calc PR . 1
H53B H 0.7921 0.3136 0.2221 0.141 Uiso 0.50 1 calc PR . 1
C53A C 0.7643(4) 0.29884(14) 0.2404(3) 0.117(2) Uani 0.50 1 d P . 2
H53C H 0.7783 0.2790 0.2436 0.176 Uiso 0.50 1 calc PR . 2
H53D H 0.7730 0.3085 0.2715 0.176 Uiso 0.50 1 calc PR . 2
H53E H 0.7957 0.3076 0.2149 0.176 Uiso 0.50 1 calc PR . 2
C54 C 0.3938(4) 0.09871(9) 0.30771(19) 0.0812(18) Uani 1 1 d . . .
C55 C 0.4948(4) 0.18285(7) 0.30717(13) 0.0565(11) Uani 1 1 d . . .
C56 C 0.4136(3) 0.17849(9) 0.30417(15) 0.0576(11) Uani 1 1 d . . .
C70 C 0.3230(3) 0.03523(9) 0.42759(17) 0.0594(11) Uani 1 1 d . . .
N1 N 0.6568(4) 0.18381(9) 0.31531(18) 0.1015(18) Uani 1 1 d . . .
H1 H 0.6281 0.1990 0.3149 0.122 Uiso 1 1 calc R B 1
N2 N 0.2978(3) 0.20254(7) 0.32550(14) 0.0740(12) Uani 1 1 d . . .
H2A H 0.2884 0.1874 0.3429 0.089 Uiso 1 1 calc R A 1
N3 N 0.1833(4) 0.21548(14) 0.2331(3) 0.071(2) Uani 0.50 1 d PD . .
N4 N 0.1925(4) 0.27070(15) 0.1936(4) 0.083(3) Uani 0.50 1 d PD . .
N5 N 0.3508(3) 0.28521(8) 0.13386(14) 0.0768(12) Uani 1 1 d . . .
H5 H 0.3531 0.3003 0.1154 0.092 Uiso 1 1 calc R A 1
N6 N 0.6834(2) 0.30107(7) 0.22711(16) 0.0744(12) Uani 1 1 d . . .
H6 H 0.6551 0.2859 0.2236 0.089 Uiso 1 1 calc R . 1
N7 N 0.3646(3) 0.39092(8) 0.19063(13) 0.0707(11) Uani 1 1 d . . .
H7 H 0.3393 0.3763 0.2020 0.085 Uiso 1 1 calc R . .
N8 N 0.3311(3) 0.09552(10) 0.2826(2) 0.1137(19) Uani 1 1 d . . .
H8 H 0.3144 0.1096 0.2646 0.136 Uiso 1 1 calc R . .
N9 N 0.3848(2) 0.03590(7) 0.39842(15) 0.0739(12) Uani 1 1 d . . .
H9 H 0.3908 0.0499 0.3777 0.089 Uiso 1 1 calc R . .
N10 N 0.3531(3) 0.14522(7) 0.44204(16) 0.0772(12) Uani 1 1 d . . .
H10 H 0.3724 0.1315 0.4597 0.093 Uiso 1 1 calc R . .
N11 N 0.02680(19) 0.05754(7) 0.44253(14) 0.0577(9) Uani 1 1 d . . .
H11 H 0.0555 0.0423 0.4444 0.069 Uiso 1 1 calc R . .
N12 N -0.1039(3) 0.02855(8) 0.51686(15) 0.0823(13) Uani 1 1 d . . .
N13 N 0.0239(2) 0.04731(7) 0.59179(12) 0.0646(10) Uani 1 1 d . . .
H13 H 0.0195 0.0634 0.6074 0.078 Uiso 1 1 calc R . .
N14 N 0.0565(3) 0.15263(8) 0.5389(2) 0.0968(15) Uani 1 1 d . . .
H14 H 0.0297 0.1385 0.5272 0.116 Uiso 1 1 calc R . .
N15 N 0.3808(2) 0.05965(8) 0.53553(16) 0.0729(11) Uani 1 1 d . . .
H15 H 0.3534 0.0447 0.5429 0.087 Uiso 1 1 calc R . .
O1 O 0.09127(16) 0.02073(5) 0.53830(9) 0.0504(6) Uani 1 1 d . . .
O2 O 0.24309(15) 0.03757(5) 0.54621(10) 0.0485(6) Uani 1 1 d . . .
O3 O 0.38629(18) 0.10730(6) 0.52752(13) 0.0772(9) Uani 1 1 d . . .
O4 O 0.16699(19) 0.16790(5) 0.56751(11) 0.0659(8) Uani 1 1 d . . .
O5 O 0.16333(15) 0.03253(5) 0.44264(9) 0.0480(6) Uani 1 1 d . . .
O6 O 0.30972(16) 0.01462(5) 0.45413(10) 0.0568(7) Uani 1 1 d . . .
O7 O 0.0232(2) 0.10383(7) 0.4352(2) 0.1275(19) Uani 1 1 d . . .
O8 O 0.25798(19) 0.15896(5) 0.39335(12) 0.0710(9) Uani 1 1 d . . .
O9 O 0.52373(19) 0.20807(5) 0.30588(10) 0.0615(9) Uani 1 1 d . . .
O10 O 0.38118(19) 0.22588(5) 0.27772(10) 0.0609(8) Uani 1 1 d . . .
O11 O 0.4266(2) 0.07976(6) 0.33270(13) 0.0825(11) Uani 1 1 d . . .
O12 O 0.6624(3) 0.13577(7) 0.3147(2) 0.1187(16) Uani 1 1 d . . .
O13 O 0.55484(19) 0.27825(5) 0.20366(11) 0.0632(8) Uani 1 1 d . . .
O14 O 0.4064(2) 0.26070(5) 0.19459(10) 0.0665(8) Uani 1 1 d . . .
O15 O 0.47905(18) 0.40739(5) 0.16132(11) 0.0673(9) Uani 1 1 d . . .
O16 O 0.6934(2) 0.34926(6) 0.23203(14) 0.0907(11) Uani 1 1 d . . .
Ho1 Ho 0.201836(13) 0.0000 0.5000 0.04215(6) Uani 1 2 d S . .
Ho2 Ho 0.5000 0.243156(4) 0.2500 0.05465(8) Uani 1 2 d S . .
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'
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
C2 C1 C11 121.5(4) . .
C2 C1 C6 120.1(4) . .
C11 C1 C6 118.5(4) . .
C1 C2 C3 122.7(4) . .
C1 C2 H2 118.6 . .
C3 C2 H2 118.6 . .
C2 C3 C4 117.4(4) . .
C2 C3 C9 124.7(5) . .
C4 C3 C9 117.8(4) . .
C5 C4 C3 121.7(4) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C4 C5 C6 123.3(5) . .
C4 C5 C7 116.3(4) . .
C6 C5 C7 120.4(4) . .
O2 C6 C5 125.3(4) . .
O2 C6 C1 120.0(3) . .
C5 C6 C1 114.7(4) . .
O3 C7 N15 118.4(5) . .
O3 C7 C5 121.2(4) . .
N15 C7 C5 120.4(4) . .
N15 C8 H8A 109.5 . .
N15 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N15 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O4 C9 N14 120.2(4) . .
O4 C9 C3 124.1(5) . .
N14 C9 C3 115.6(4) . .
N14 C10 H10A 109.5 . .
N14 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N14 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O1 C11 N13 121.1(3) . .
O1 C11 C1 123.4(4) . .
N13 C11 C1 115.5(3) . .
N13 C12 C13 112.7(4) . .
N13 C12 H12A 109.1 . .
C13 C12 H12A 109.1 . .
N13 C12 H12B 109.1 . .
C13 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
C12 C13 N12 116.2(4) . .
C12 C13 H13A 108.2 . .
N12 C13 H13A 108.2 . .
C12 C13 H13B 108.2 . .
N12 C13 H13B 108.2 . .
H13A C13 H13B 107.4 . .
C14 C14 N12 112.4(4) 4_556 .
C14 C14 H14A 109.1 4_556 .
N12 C14 H14A 109.1 . .
C14 C14 H14B 109.1 4_556 .
N12 C14 H14B 109.1 . .
H14A C14 H14B 107.9 . .
N12 C15 C16 109.5(4) . .
N12 C15 H15A 109.8 . .
C16 C15 H15A 109.8 . .
N12 C15 H15B 109.8 . .
C16 C15 H15B 109.8 . .
H15A C15 H15B 108.2 . .
N11 C16 C15 116.4(5) . .
N11 C16 H16A 108.2 . .
C15 C16 H16A 108.2 . .
N11 C16 H16B 108.2 . .
C15 C16 H16B 108.2 . .
H16A C16 H16B 107.3 . .
O7 C17 N11 123.9(5) . .
O7 C17 C18 118.6(4) . .
N11 C17 C18 117.5(4) . .
C19 C18 C25 119.3(4) . .
C19 C18 C17 117.3(4) . .
C25 C18 C17 123.4(4) . .
C20 C19 C18 122.2(4) . .
C20 C19 H19 118.9 . .
C18 C19 H19 118.9 . .
C19 C20 C31 120.6(4) . .
C19 C20 C21 119.6(4) . .
C31 C20 C21 119.6(4) . .
O8 C21 N10 122.2(4) . .
O8 C21 C20 119.7(4) . .
N10 C21 C20 118.1(4) . .
N10 C22 H22A 109.5 . .
N10 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N10 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N9 C23 H23A 109.5 . .
N9 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N9 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C31 C24 C25 122.4(4) . .
C31 C24 C70 119.3(4) . .
C25 C24 C70 118.2(3) . .
O5 C25 C24 121.6(4) . .
O5 C25 C18 121.5(4) . .
C24 C25 C18 116.9(4) . .
C27 C26 C56 120.9(6) . .
C27 C26 H26 119.6 . .
C56 C26 H26 119.6 . .
C26 C27 C28 119.0(5) . .
C26 C27 C54 122.3(5) . .
C28 C27 C54 118.7(4) . .
C29 C28 C27 121.5(5) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C28 C29 C55 120.6(6) . .
C28 C29 C33 115.7(5) . .
C55 C29 C33 123.6(5) . .
O10 C30 N2 121.5(4) . .
O10 C30 C56 122.7(4) . .
N2 C30 C56 115.7(3) . .
C24 C31 C20 118.3(4) . .
C24 C31 H31 120.8 . .
C20 C31 H31 120.8 . .
N8 C32 H32A 109.5 . .
N8 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N8 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O12 C33 N1 121.3(6) . .
O12 C33 C29 121.9(5) . .
N1 C33 C29 116.8(5) . .
O13 C34 C35 120.0(4) . .
O13 C34 C39 122.9(4) . .
C35 C34 C39 117.1(4) . .
C34 C35 C36 120.4(4) . .
C34 C35 C40 122.7(4) . .
C36 C35 C40 116.9(4) . .
C37 C36 C35 119.1(4) . .
C37 C36 H36 120.5 . .
C35 C36 H36 120.5 . .
C38 C37 C36 119.6(4) . .
C38 C37 C42 120.4(4) . .
C36 C37 C42 119.9(4) . .
C37 C38 C39 122.2(4) . .
C37 C38 H38 118.9 . .
C39 C38 H38 118.9 . .
C38 C39 C34 121.5(4) . .
C38 C39 C41 118.0(4) . .
C34 C39 C41 120.4(4) . .
O14 C40 N5 122.8(4) . .
O14 C40 C35 119.3(4) . .
N5 C40 C35 117.8(3) . .
N6 C41 O16 120.0(4) . .
N6 C41 C39 118.6(4) . .
O16 C41 C39 121.3(4) . .
O15 C42 N7 125.0(4) . .
O15 C42 C37 120.1(5) . .
N7 C42 C37 114.9(4) . .
N7 C43 H43A 109.5 . .
N7 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N7 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 N5 116.2(7) . .
C45 C44 H44A 108.2 . .
N5 C44 H44A 108.2 . .
C45 C44 H44B 108.2 . .
N5 C44 H44B 108.2 . .
H44A C44 H44B 107.4 . .
C44 C45 N4 119.5(10) . .
C44 C45 H45A 107.4 . .
N4 C45 H45A 107.4 . .
C44 C45 H45B 107.4 . .
N4 C45 H45B 107.4 . .
H45A C45 H45B 107.0 . .
C53 C46 N4 108.0(8) 3_655 .
C53 C46 H46A 110.1 3_655 .
N4 C46 H46A 110.1 . .
C53 C46 H46B 110.1 3_655 .
N4 C46 H46B 110.1 . .
H46A C46 H46B 108.4 . .
C48 C47 N4 116.8(10) . .
C48 C47 H47A 108.1 . .
N4 C47 H47A 108.1 . .
C48 C47 H47B 108.1 . .
N4 C47 H47B 108.1 . .
H47A C47 H47B 107.3 . .
C47 C48 N3 118.7(9) . .
C47 C48 H48A 107.6 . .
N3 C48 H48A 107.6 . .
C47 C48 H48B 107.6 . .
N3 C48 H48B 107.6 . .
H48A C48 H48B 107.1 . .
N3 C49 C52 112.7(8) 3_655 .
N3 C49 H49A 109.1 3_655 .
C52 C49 H49A 109.1 . .
N3 C49 H49B 109.1 3_655 .
C52 C49 H49B 109.1 . .
H49A C49 H49B 107.8 . .
N3 C50 C51 111.6(9) . .
N3 C50 H50A 109.3 . .
C51 C50 H50A 109.3 . .
N3 C50 H50B 109.3 . .
C51 C50 H50B 109.3 . .
H50A C50 H50B 108.0 . .
N2 C51 C50 116.5(6) . .
N2 C51 H51A 108.2 . .
C50 C51 H51A 108.2 . .
N2 C51 H51B 108.2 . .
C50 C51 H51B 108.2 . .
H51A C51 H51B 107.3 . .
N1 C52 C49 130.7(8) . .
N1 C52 H52A 104.6 . .
C49 C52 H52A 104.6 . .
N1 C52 H52B 104.6 . .
C49 C52 H52B 104.6 . .
H52A C52 H52B 105.7 . .
C46 C53 N6 120.3(8) 3_655 .
C46 C53 H53A 107.2 3_655 .
N6 C53 H53A 107.2 . .
C46 C53 H53B 107.2 3_655 .
N6 C53 H53B 107.2 . .
H53A C53 H53B 106.9 . .
O11 C54 N8 125.7(5) . .
O11 C54 C27 118.7(6) . .
N8 C54 C27 115.6(5) . .
O9 C55 C29 122.9(6) . .
O9 C55 C56 121.0(4) . .
C29 C55 C56 116.1(4) . .
C26 C56 C55 121.8(4) . .
C26 C56 C30 121.0(5) . .
C55 C56 C30 117.2(4) . .
O6 C70 N9 121.1(4) . .
O6 C70 C24 122.0(4) . .
N9 C70 C24 116.8(4) . .
C33 N1 C52 121.8(5) . .
C33 N1 H1 119.1 . .
C52 N1 H1 119.1 . .
C30 N2 C51 122.7(4) . .
C30 N2 H2A 118.6 . .
C51 N2 H2A 118.6 . .
C49 N3 C48 119.8(9) 3_655 .
C49 N3 C50 111.2(8) 3_655 .
C48 N3 C50 101.7(9) . .
C47 N4 C46 123.0(9) . .
C47 N4 C45 111.2(9) . .
C46 N4 C45 106.1(8) . .
C40 N5 C44 123.2(4) . .
C40 N5 H5 118.4 . .
C44 N5 H5 118.4 . .
C41 N6 C53 118.9(5) . .
C41 N6 H6 120.6 . .
C53 N6 H6 120.6 . .
C42 N7 C43 119.9(5) . .
C42 N7 H7 120.0 . .
C43 N7 H7 120.0 . .
C54 N8 C32 121.6(5) . .
C54 N8 H8 119.2 . .
C32 N8 H8 119.2 . .
C70 N9 C23 120.3(4) . .
C70 N9 H9 119.8 . .
C23 N9 H9 119.8 . .
C21 N10 C22 123.8(4) . .
C21 N10 H10 118.1 . .
C22 N10 H10 118.1 . .
C17 N11 C16 121.1(4) . .
C17 N11 H11 119.4 . .
C16 N11 H11 119.4 . .
C15 N12 C14 112.6(4) . .
C15 N12 C13 109.3(4) . .
C14 N12 C13 110.3(5) . .
C11 N13 C12 122.1(3) . .
C11 N13 H13 118.9 . .
C12 N13 H13 118.9 . .
C9 N14 C10 121.6(5) . .
C9 N14 H14 119.2 . .
C10 N14 H14 119.2 . .
C7 N15 C8 123.4(4) . .
C7 N15 H15 118.3 . .
C8 N15 H15 118.3 . .
C11 O1 Ho1 132.1(3) . .
C6 O2 Ho1 130.4(2) . .
C25 O5 Ho1 127.2(2) . .
C70 O6 Ho1 133.7(3) . .
C55 O9 Ho2 128.0(3) . .
C30 O10 Ho2 132.0(3) . .
C34 O13 Ho2 128.1(3) . .
C40 O14 Ho2 134.6(3) . .
O2 Ho1 O2 143.59(13) . 4_556
O2 Ho1 O5 103.65(10) . 4_556
O2 Ho1 O5 86.91(9) 4_556 4_556
O2 Ho1 O5 86.91(9) . .
O2 Ho1 O5 103.65(10) 4_556 .
O5 Ho1 O5 146.10(13) 4_556 .
O2 Ho1 O6 71.78(9) . 4_556
O2 Ho1 O6 79.40(10) 4_556 4_556
O5 Ho1 O6 70.90(10) 4_556 4_556
O5 Ho1 O6 142.25(9) . 4_556
O2 Ho1 O6 79.40(10) . .
O2 Ho1 O6 71.78(9) 4_556 .
O5 Ho1 O6 142.25(9) 4_556 .
O5 Ho1 O6 70.90(10) . .
O6 Ho1 O6 74.69(14) 4_556 .
O2 Ho1 O1 143.82(9) . 4_556
O2 Ho1 O1 72.16(9) 4_556 4_556
O5 Ho1 O1 77.83(9) 4_556 4_556
O5 Ho1 O1 75.14(9) . 4_556
O6 Ho1 O1 138.46(9) 4_556 4_556
O6 Ho1 O1 121.72(10) . 4_556
O2 Ho1 O1 72.16(9) . .
O2 Ho1 O1 143.82(9) 4_556 .
O5 Ho1 O1 75.14(9) 4_556 .
O5 Ho1 O1 77.83(9) . .
O6 Ho1 O1 121.72(10) 4_556 .
O6 Ho1 O1 138.46(9) . .
O1 Ho1 O1 73.46(12) 4_556 .
O9 Ho2 O9 87.14(14) 3_655 .
O9 Ho2 O13 144.72(11) 3_655 3_655
O9 Ho2 O13 103.44(10) . 3_655
O9 Ho2 O13 103.44(10) 3_655 .
O9 Ho2 O13 144.72(11) . .
O13 Ho2 O13 87.26(15) 3_655 .
O9 Ho2 O10 78.68(10) 3_655 .
O9 Ho2 O10 72.02(10) . .
O13 Ho2 O10 73.09(10) 3_655 .
O13 Ho2 O10 142.70(10) . .
O9 Ho2 O10 72.02(10) 3_655 3_655
O9 Ho2 O10 78.68(10) . 3_655
O13 Ho2 O10 142.70(10) 3_655 3_655
O13 Ho2 O10 73.09(10) . 3_655
O10 Ho2 O10 139.20(12) . 3_655
O9 Ho2 O14 143.28(10) 3_655 3_655
O9 Ho2 O14 72.90(10) . 3_655
O13 Ho2 O14 71.33(10) 3_655 3_655
O13 Ho2 O14 79.23(10) . 3_655
O10 Ho2 O14 121.34(10) . 3_655
O10 Ho2 O14 73.98(10) 3_655 3_655
O9 Ho2 O14 72.90(10) 3_655 .
O9 Ho2 O14 143.28(10) . .
O13 Ho2 O14 79.23(10) 3_655 .
O13 Ho2 O14 71.33(10) . .
O10 Ho2 O14 73.98(10) . .
O10 Ho2 O14 121.34(10) 3_655 .
O14 Ho2 O14 139.00(12) 3_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.366(5) .
C1 C11 1.484(5) .
C1 C6 1.499(6) .
C2 C3 1.389(6) .
C2 H2 0.9500 .
C3 C4 1.420(6) .
C3 C9 1.477(5) .
C4 C5 1.353(6) .
C4 H4 0.9500 .
C5 C6 1.406(5) .
C5 C7 1.469(7) .
C6 O2 1.293(4) .
C7 O3 1.283(5) .
C7 N15 1.369(6) .
C8 N15 1.415(7) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 O4 1.230(5) .
C9 N14 1.313(6) .
C10 N14 1.503(7) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 O1 1.269(4) .
C11 N13 1.332(5) .
C12 N13 1.469(5) .
C12 C13 1.518(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N12 1.568(7) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C14 1.465(9) 4_556
C14 N12 1.489(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 N12 1.486(6) .
C15 C16 1.515(8) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N11 1.465(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 O7 1.233(5) .
C17 N11 1.273(6) .
C17 C18 1.522(6) .
C18 C19 1.406(6) .
C18 C25 1.441(6) .
C19 C20 1.337(6) .
C19 H19 0.9500 .
C20 C31 1.432(6) .
C20 C21 1.506(6) .
C21 O8 1.252(5) .
C21 N10 1.293(6) .
C22 N10 1.479(6) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 N9 1.496(5) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C31 1.385(5) .
C24 C25 1.416(6) .
C24 C70 1.510(6) .
C25 O5 1.300(4) .
C26 C27 1.356(6) .
C26 C56 1.407(6) .
C26 H26 0.9500 .
C27 C28 1.429(9) .
C27 C54 1.514(6) .
C28 C29 1.383(7) .
C28 H28 0.9500 .
C29 C55 1.432(6) .
C29 C33 1.436(8) .
C30 O10 1.262(4) .
C30 N2 1.317(6) .
C30 C56 1.508(6) .
C31 H31 0.9500 .
C32 N8 1.574(7) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 O12 1.279(6) .
C33 N1 1.344(7) .
C34 O13 1.311(5) .
C34 C35 1.395(7) .
C34 C39 1.433(6) .
C35 C36 1.436(6) .
C35 C40 1.518(6) .
C36 C37 1.410(5) .
C36 H36 0.9500 .
C37 C38 1.354(6) .
C37 C42 1.519(6) .
C38 C39 1.355(6) .
C38 H38 0.9500 .
C39 C41 1.480(6) .
C40 O14 1.257(5) .
C40 N5 1.309(6) .
C41 N6 1.326(5) .
C41 O16 1.331(5) .
C42 O15 1.236(5) .
C42 N7 1.346(6) .
C43 N7 1.507(6) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.436(5) .
C44 N5 1.507(6) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 N4 1.595(16) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C53 1.369(12) 3_655
C46 N4 1.563(12) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.414(14) .
C47 N4 1.440(5) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 N3 1.441(5) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 N3 1.377(11) 3_655
C49 C52 1.470(12) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 N3 1.566(15) .
C50 C51 1.707(14) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 N2 1.455(6) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 N1 1.450(8) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C46 1.369(12) 3_655
C53 N6 1.462(8) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 O11 1.268(6) .
C54 N8 1.301(8) .
C55 O9 1.301(5) .
C55 C56 1.436(8) .
C70 O6 1.242(5) .
C70 N9 1.344(5) .
N1 H1 0.8800 .
N2 H2A 0.8800 .
N3 C49 1.377(11) 3_655
N5 H5 0.8800 .
N6 H6 0.8800 .
N7 H7 0.8800 .
N8 H8 0.8800 .
N9 H9 0.8800 .
N10 H10 0.8800 .
N11 H11 0.8800 .
N13 H13 0.8800 .
N14 H14 0.8800 .
N15 H15 0.8800 .
O1 Ho1 2.408(3) .
O2 Ho1 2.305(2) .
O5 Ho1 2.306(2) .
O6 Ho1 2.369(3) .
O9 Ho2 2.303(3) .
O10 Ho2 2.357(3) .
O13 Ho2 2.305(3) .
O14 Ho2 2.381(3) .
Ho1 O2 2.305(2) 4_556
Ho1 O5 2.306(2) 4_556
Ho1 O6 2.369(3) 4_556
Ho1 O1 2.408(3) 4_556
Ho2 O9 2.303(3) 3_655
Ho2 O13 2.305(3) 3_655
Ho2 O10 2.357(3) 3_655
Ho2 O14 2.381(3) 3_655
