#------------------------------------------------------------------------------
#$Date: 2015-10-09 12:02:05 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161403 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/60/7036077.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_7036077
loop_
_publ_author_name
'Carter, Korey P.'
'Zulato, Cecília H F'
'Rodrigues, Emille M.'
'Pope, Simon J. A.'
'Sigoli, Fernando A.'
'Cahill, Christopher L.'
_publ_section_title
;
 Controlling dimensionality via a dual ligand strategy in
 Ln-thiophene-2,5-dicarboxylic acid-terpyridine coordination polymers.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15843
_journal_page_last               15854
_journal_paper_doi               10.1039/c5dt02596f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C48 H32 Ho2 N6 O14 S3'
_chemical_formula_weight         1342.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-07-02 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                109.892(4)
_cell_angle_beta                 99.969(4)
_cell_angle_gamma                99.169(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0126(14)
_cell_length_b                   14.278(2)
_cell_length_c                   18.369(3)
_cell_measurement_reflns_used    33604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.094
_cell_measurement_theta_min      4.349
_cell_volume                     2363.6(6)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33598
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.448
_diffrn_reflns_theta_min         1.216
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.532
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker-AXS (2008)'
_exptl_crystal_colour            'Light Pink'
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.903
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         11833
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0217P)²+5.4025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8016
_reflns_number_total             11833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02596f2.cif
_cod_data_source_block           Compound_7
_cod_depositor_comments
'Adding full bibliography for 7036071--7036081.cif.'
_cod_original_cell_volume        2363.5(6)
_cod_database_code               7036077
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ho2 Ho 0.46405(3) 0.29239(2) 0.94017(2) 0.01584(7) Uani 1 1 d . .
Ho1 Ho 0.95145(3) 0.30321(2) 1.44015(2) 0.01548(7) Uani 1 1 d . .
S2 S 0.64867(17) 0.20496(12) 0.67397(9) 0.0262(4) Uani 1 1 d . .
S1 S 0.14691(17) 0.21564(12) 1.17696(9) 0.0249(3) Uani 1 1 d . .
S3 S 0.74162(19) 0.43611(12) 1.21972(10) 0.0301(4) Uani 1 1 d . .
O3 O 1.1356(4) 0.3868(3) 1.3930(2) 0.0262(10) Uani 1 1 d . .
O6 O 0.5009(4) 0.2297(3) 0.8060(2) 0.0279(10) Uani 1 1 d . .
O4 O 1.0061(4) 0.2359(3) 1.3102(2) 0.0236(9) Uani 1 1 d . .
O11 O 0.9061(4) 0.5594(3) 1.4509(2) 0.0265(10) Uani 1 1 d . .
O12 O 0.8594(5) 0.3973(3) 1.3668(3) 0.0336(11) Uani 1 1 d . .
O7 O 0.9001(5) 0.2611(3) 1.5448(3) 0.0321(11) Uani 1 1 d . .
N2 N 0.9125(5) 0.1099(4) 1.3947(3) 0.0201(11) Uani 1 1 d . .
OW1 O 0.7879(5) 0.4038(4) 1.5118(3) 0.0433(13) Uani 1 1 d . .
O9 O 0.6084(5) 0.4188(3) 1.0544(2) 0.0294(10) Uani 1 1 d . .
O5 O 0.6437(5) 0.3741(3) 0.8916(3) 0.0349(11) Uani 1 1 d . .
N6 N 0.6707(5) 0.2208(4) 0.9696(3) 0.0303(13) Uani 1 1 d . .
O8 O 0.7334(5) 0.1237(3) 1.5238(3) 0.0337(11) Uani 1 1 d . .
O10 O 0.3763(5) 0.4144(3) 0.9140(3) 0.0357(11) Uani 1 1 d . .
N3 N 1.1671(5) 0.2381(4) 1.4683(3) 0.0249(12) Uani 1 1 d . .
N5 N 0.4129(5) 0.0989(4) 0.8952(3) 0.0216(11) Uani 1 1 d . .
C43 C 0.6368(6) 0.5088(4) 1.1046(4) 0.0193(13) Uani 1 1 d . .
N1 N 0.7059(5) 0.2018(4) 1.3659(3) 0.0232(11) Uani 1 1 d . .
N4 N 0.2139(5) 0.1969(4) 0.8668(3) 0.0249(12) Uani 1 1 d . .
C12 C 1.2773(8) 0.0978(6) 1.4568(4) 0.045(2) Uani 1 1 d . .
H12 H 1.2686 0.0277 1.4432 0.054 Uiso 1 1 calc R U
O2 O 0.2341(5) 0.1354(4) 1.0270(3) 0.0364(12) Uani 1 1 d . .
O1 O 0.3705(6) 0.2825(4) 1.0402(3) 0.0548(16) Uani 1 1 d . .
C42 C 0.8039(7) 0.2097(5) 1.5636(4) 0.0245(14) Uani 1 1 d . .
C47 C 0.8003(6) 0.5203(5) 1.3158(3) 0.0237(13) Uani 1 1 d . .
C44 C 0.6964(6) 0.5293(5) 1.1879(4) 0.0250(14) Uani 1 1 d . .
C7 C 0.7561(8) -0.0552(5) 1.3470(4) 0.0388(18) Uani 1 1 d . .
H7 H 0.6665 -0.0964 1.3227 0.047 Uiso 1 1 calc R U
C6 C 0.7838(6) 0.0494(5) 1.3608(4) 0.0235(14) Uani 1 1 d . .
C32 C 0.6589(7) 0.1194(5) 0.9480(4) 0.0257(14) Uani 1 1 d . .
C27 C 0.2836(6) 0.0405(4) 0.8604(3) 0.0220(13) Uani 1 1 d . .
C21 C 0.1022(6) 0.3138(5) 1.3261(3) 0.0205(13) Uani 1 1 d . .
C48 C 0.8615(6) 0.4904(4) 1.3839(4) 0.0181(12) Uani 1 1 d . .
C10 C 1.0175(7) 0.0692(5) 1.4150(4) 0.0265(14) Uani 1 1 d . .
C20 C 0.1796(6) 0.3189(5) 1.2656(3) 0.0231(14) Uani 1 1 d . .
C38 C 0.6824(7) 0.3070(5) 0.7625(4) 0.0246(14) Uani 1 1 d . .
C11 C 1.1595(7) 0.1369(5) 1.4478(4) 0.0257(14) Uani 1 1 d . .
C41 C 0.7785(6) 0.2652(5) 0.6442(4) 0.0249(14) Uani 1 1 d . .
C26 C 0.1747(6) 0.0929(5) 0.8403(4) 0.0256(14) Uani 1 1 d . .
C5 C 0.6711(7) 0.0980(5) 1.3395(4) 0.0235(14) Uani 1 1 d . .
C16 C 0.2910(7) 0.2268(5) 1.0637(4) 0.0279(15) Uani 1 1 d . .
C31 C 0.5145(7) 0.0528(5) 0.9134(4) 0.0244(14) Uani 1 1 d . .
C13 C 1.4097(8) 0.1657(7) 1.4868(5) 0.050(2) Uani 1 1 d . .
H13 H 1.4901 0.1415 1.4930 0.059 Uiso 1 1 calc R U
C19 C 0.2792(7) 0.3990(5) 1.2695(4) 0.0338(16) Uani 1 1 d . .
H19 H 0.3108 0.4609 1.3132 0.041 Uiso 1 1 calc R U
C34 C 0.9061(8) 0.1442(6) 0.9868(5) 0.045(2) Uani 1 1 d . .
H34 H 0.9848 0.1179 0.9922 0.054 Uiso 1 1 calc R U
C1 C 0.6058(7) 0.2485(5) 1.3488(4) 0.0362(17) Uani 1 1 d . .
H1 H 0.6276 0.3197 1.3673 0.043 Uiso 1 1 calc R U
C15 C 1.2965(7) 0.3005(6) 1.4965(4) 0.0350(17) Uani 1 1 d . .
H15 H 1.3043 0.3705 1.5100 0.042 Uiso 1 1 calc R U
C17 C 0.2666(7) 0.2799(5) 1.1439(4) 0.0281(15) Uani 1 1 d . .
C18 C 0.3284(7) 0.3772(5) 1.1997(4) 0.0366(17) Uani 1 1 d . .
H18 H 0.3956 0.4236 1.1920 0.044 Uiso 1 1 calc R U
C4 C 0.5392(7) 0.0417(6) 1.2946(4) 0.0379(17) Uani 1 1 d . .
H4 H 0.5181 -0.0295 1.2765 0.046 Uiso 1 1 calc R U
C29 C 0.3555(8) -0.1090(5) 0.8652(4) 0.0380(18) Uani 1 1 d . .
H29 H 0.3350 -0.1784 0.8563 0.046 Uiso 1 1 calc R U
C8 C 0.8634(9) -0.0956(5) 1.3699(4) 0.044(2) Uani 1 1 d . .
H8 H 0.8470 -0.1645 1.3625 0.053 Uiso 1 1 calc R U
C25 C 0.0407(7) 0.0397(6) 0.7972(4) 0.0368(17) Uani 1 1 d . .
H25 H 0.0169 -0.0315 0.7788 0.044 Uiso 1 1 calc R U
C33 C 0.7756(7) 0.0793(6) 0.9554(4) 0.0386(18) Uani 1 1 d . .
H33 H 0.7655 0.0088 0.9391 0.046 Uiso 1 1 calc R U
C14 C 1.4175(7) 0.2672(6) 1.5065(5) 0.046(2) Uani 1 1 d . .
H14 H 1.5037 0.3139 1.5266 0.055 Uiso 1 1 calc R U
C35 C 0.9196(8) 0.2479(6) 1.0101(5) 0.048(2) Uani 1 1 d . .
H35 H 1.0069 0.2931 1.0315 0.057 Uiso 1 1 calc R U
C37 C 0.6036(6) 0.3034(5) 0.8232(4) 0.0243(14) Uani 1 1 d . .
C46 C 0.7826(7) 0.6102(6) 1.3185(5) 0.0402(18) Uani 1 1 d . U
H46 H 0.8092 0.6662 1.3668 0.048 Uiso 1 1 calc R U
C30 C 0.4871(8) -0.0512(5) 0.9004(4) 0.0379(18) Uani 1 1 d . .
H30 H 0.5582 -0.0805 0.9156 0.046 Uiso 1 1 calc R U
C2 C 0.4719(7) 0.1960(6) 1.3049(4) 0.0411(19) Uani 1 1 d . .
H2 H 0.4051 0.2313 1.2947 0.049 Uiso 1 1 calc R U
C36 C 0.8001(7) 0.2827(6) 1.0007(4) 0.0413(19) Uani 1 1 d . .
H36 H 0.8089 0.3531 1.0168 0.050 Uiso 1 1 calc R U
C9 C 0.9958(8) -0.0334(5) 1.4040(4) 0.0394(18) Uani 1 1 d . .
H9 H 1.0698 -0.0600 1.4195 0.047 Uiso 1 1 calc R U
C40 C 0.8454(7) 0.3598(5) 0.7007(4) 0.0342(16) Uani 1 1 d . .
H40 H 0.9193 0.4033 0.6952 0.041 Uiso 1 1 calc R U
C28 C 0.2519(8) -0.0641(5) 0.8427(4) 0.0348(17) Uani 1 1 d . .
H28 H 0.1621 -0.1035 0.8159 0.042 Uiso 1 1 calc R U
C39 C 0.7889(7) 0.3837(5) 0.7684(4) 0.0347(17) Uani 1 1 d . .
H39 H 0.8211 0.4453 0.8123 0.042 Uiso 1 1 calc R U
C22 C 0.1150(7) 0.2450(5) 0.8521(4) 0.0352(17) Uani 1 1 d . .
H22 H 0.1395 0.3162 0.8712 0.042 Uiso 1 1 calc R U
C45 C 0.7265(8) 0.6204(5) 1.2515(4) 0.0369(17) Uani 1 1 d . .
H45 H 0.7098 0.6813 1.2483 0.044 Uiso 1 1 calc R U
C24 C -0.0570(7) 0.0918(7) 0.7815(5) 0.049(2) Uani 1 1 d . .
H24 H -0.1471 0.0566 0.7515 0.058 Uiso 1 1 calc R U
C3 C 0.4389(7) 0.0920(6) 1.2769(4) 0.0424(19) Uani 1 1 d . .
H3 H 0.3499 0.0551 1.2462 0.051 Uiso 1 1 calc R U
C23 C -0.0201(7) 0.1967(6) 0.8108(5) 0.047(2) Uani 1 1 d . .
H23 H -0.0852 0.2342 0.8028 0.057 Uiso 1 1 calc R U
OW2 O 0.1394(15) 0.4564(9) 1.0208(7) 0.245(8) Uani 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
O10 Ho2 O1 101.3(2) . .
O10 Ho2 O9 87.66(16) . .
O1 Ho2 O9 74.21(18) . .
O10 Ho2 O6 89.54(16) . .
O1 Ho2 O6 155.29(18) . .
O9 Ho2 O6 128.91(15) . .
O10 Ho2 O5 76.44(17) . .
O1 Ho2 O5 150.48(18) . .
O9 Ho2 O5 76.28(16) . .
O6 Ho2 O5 53.60(15) . .
O10 Ho2 N6 149.60(18) . .
O1 Ho2 N6 98.3(2) . .
O9 Ho2 N6 75.63(16) . .
O6 Ho2 N6 81.92(16) . .
O5 Ho2 N6 75.02(17) . .
O10 Ho2 N5 140.33(17) . .
O1 Ho2 N5 83.47(18) . .
O9 Ho2 N5 130.72(15) . .
O6 Ho2 N5 74.26(15) . .
O5 Ho2 N5 117.38(15) . .
N6 Ho2 N5 64.75(17) . .
O10 Ho2 N4 78.35(17) . .
O1 Ho2 N4 78.13(18) . .
O9 Ho2 N4 145.78(16) . .
O6 Ho2 N4 82.51(15) . .
O5 Ho2 N4 128.72(16) . .
N6 Ho2 N4 128.69(17) . .
N5 Ho2 N4 63.99(16) . .
O10 Ho2 C37 82.59(18) . .
O1 Ho2 C37 174.8(2) . .
O9 Ho2 C37 102.65(18) . .
O6 Ho2 C37 26.73(16) . .
O5 Ho2 C37 26.88(16) . .
N6 Ho2 C37 76.71(18) . .
N5 Ho2 C37 95.78(17) . .
N4 Ho2 C37 106.23(18) . .
O11 Ho1 O7 78.53(15) 2_768 .
O11 Ho1 O12 97.91(15) 2_768 .
O7 Ho1 O12 134.64(15) . .
O11 Ho1 O4 124.36(15) 2_768 .
O7 Ho1 O4 143.94(14) . .
O12 Ho1 O4 74.47(14) . .
O11 Ho1 O3 72.41(14) 2_768 .
O7 Ho1 O3 145.24(16) . .
O12 Ho1 O3 69.27(15) . .
O4 Ho1 O3 53.05(14) . .
O11 Ho1 N1 147.14(15) 2_768 .
O7 Ho1 N1 84.84(16) . .
O12 Ho1 N1 74.16(16) . .
O4 Ho1 N1 84.95(15) . .
O3 Ho1 N1 129.75(15) . .
O11 Ho1 N3 77.70(16) 2_768 .
O7 Ho1 N3 83.95(16) . .
O12 Ho1 N3 140.12(16) . .
O4 Ho1 N3 75.87(15) . .
O3 Ho1 N3 71.71(15) . .
N1 Ho1 N3 128.70(16) . .
O11 Ho1 N2 134.54(15) 2_768 .
O7 Ho1 N2 73.36(15) . .
O12 Ho1 N2 127.23(15) . .
O4 Ho1 N2 71.04(14) . .
O3 Ho1 N2 115.13(14) . .
N1 Ho1 N2 64.24(16) . .
N3 Ho1 N2 64.57(17) . .
O11 Ho1 OW1 73.59(15) 2_768 .
O7 Ho1 OW1 65.69(15) . .
O12 Ho1 OW1 69.94(15) . .
O4 Ho1 OW1 142.25(15) . .
O3 Ho1 OW1 121.39(15) . .
N1 Ho1 OW1 73.76(16) . .
N3 Ho1 OW1 141.47(16) . .
N2 Ho1 OW1 122.84(16) . .
O11 Ho1 C21 98.50(17) 2_768 1_655
O7 Ho1 C21 156.08(16) . 1_655
O12 Ho1 C21 69.21(16) . 1_655
O4 Ho1 C21 26.55(15) . 1_655
O3 Ho1 C21 26.51(15) . 1_655
N1 Ho1 C21 107.73(17) . 1_655
N3 Ho1 C21 72.29(16) . 1_655
N2 Ho1 C21 93.46(16) . 1_655
OW1 Ho1 C21 136.71(16) . 1_655
C38 S2 C41 91.6(3) . .
C17 S1 C20 91.6(3) . .
C47 S3 C44 91.9(3) . .
C21 O3 Ho1 92.0(4) 1_655 .
C37 O6 Ho2 92.7(4) . .
C21 O4 Ho1 93.3(3) 1_655 .
C48 O11 Ho1 162.1(4) . 2_768
C48 O12 Ho1 133.6(4) . .
C42 O7 Ho1 142.3(4) . .
C10 N2 C6 119.3(5) . .
C10 N2 Ho1 119.5(4) . .
C6 N2 Ho1 120.5(4) . .
C43 O9 Ho2 149.0(4) . .
C37 O5 Ho2 92.0(4) . .
C32 N6 C36 117.7(6) . .
C32 N6 Ho2 121.5(4) . .
C36 N6 Ho2 120.5(4) . .
C43 O10 Ho2 162.3(4) 2_667 .
C11 N3 C15 116.4(5) . .
C11 N3 Ho1 121.0(4) . .
C15 N3 Ho1 122.3(4) . .
C27 N5 C31 117.9(5) . .
C27 N5 Ho2 121.7(4) . .
C31 N5 Ho2 120.1(4) . .
O9 C43 O10 123.4(6) . 2_667
O9 C43 C44 119.3(5) . .
O10 C43 C44 117.2(5) 2_667 .
C1 N1 C5 117.5(5) . .
C1 N1 Ho1 121.0(4) . .
C5 N1 Ho1 121.5(4) . .
C22 N4 C26 116.8(5) . .
C22 N4 Ho2 122.3(4) . .
C26 N4 Ho2 121.0(4) . .
C11 C12 C13 119.0(7) . .
C16 O1 Ho2 146.3(5) . .
O8 C42 O7 127.1(6) . .
O8 C42 C41 118.4(6) . 1_556
O7 C42 C41 114.5(6) . 1_556
C46 C47 C48 128.5(6) . .
C46 C47 S3 108.4(5) . .
C48 C47 S3 123.1(4) . .
C45 C44 C43 127.8(6) . .
C45 C44 S3 109.8(5) . .
C43 C44 S3 122.4(4) . .
C8 C7 C6 118.7(7) . .
N2 C6 C7 121.6(6) . .
N2 C6 C5 117.3(5) . .
C7 C6 C5 121.1(6) . .
N6 C32 C33 121.3(6) . .
N6 C32 C31 116.5(5) . .
C33 C32 C31 122.2(6) . .
N5 C27 C28 122.2(6) . .
N5 C27 C26 116.6(5) . .
C28 C27 C26 121.1(6) . .
O3 C21 O4 121.6(5) 1_455 1_455
O3 C21 C20 119.0(6) 1_455 .
O4 C21 C20 119.4(5) 1_455 .
O3 C21 Ho1 61.5(3) 1_455 1_455
O4 C21 Ho1 60.1(3) 1_455 1_455
C20 C21 Ho1 179.3(4) . 1_455
O11 C48 O12 126.3(5) . .
O11 C48 C47 117.2(5) . .
O12 C48 C47 116.5(5) . .
N2 C10 C9 121.6(7) . .
N2 C10 C11 117.8(5) . .
C9 C10 C11 120.6(6) . .
C19 C20 C21 127.9(6) . .
C19 C20 S1 112.0(5) . .
C21 C20 S1 120.1(5) . .
C39 C38 C37 127.8(6) . .
C39 C38 S2 111.6(5) . .
C37 C38 S2 120.6(5) . .
N3 C11 C12 122.5(7) . .
N3 C11 C10 115.9(5) . .
C12 C11 C10 121.6(6) . .
C40 C41 C42 129.8(6) . 1_554
C40 C41 S2 111.8(5) . .
C42 C41 S2 118.4(5) 1_554 .
N4 C26 C25 121.6(6) . .
N4 C26 C27 116.3(5) . .
C25 C26 C27 122.1(6) . .
N1 C5 C4 121.8(6) . .
N1 C5 C6 115.9(5) . .
C4 C5 C6 122.4(6) . .
O2 C16 O1 126.3(6) . .
O2 C16 C17 118.6(6) . .
O1 C16 C17 115.1(6) . .
N5 C31 C30 122.2(6) . .
N5 C31 C32 116.3(5) . .
C30 C31 C32 121.5(6) . .
C14 C13 C12 118.5(6) . .
C20 C19 C18 112.2(6) . .
C35 C34 C33 119.6(7) . .
N1 C1 C2 123.1(7) . .
N3 C15 C14 124.2(7) . .
C18 C17 C16 129.7(6) . .
C18 C17 S1 111.3(5) . .
C16 C17 S1 118.9(5) . .
C17 C18 C19 112.9(6) . .
C5 C4 C3 119.4(7) . .
C30 C29 C28 119.5(6) . .
C7 C8 C9 119.5(6) . .
C24 C25 C26 119.9(7) . .
C34 C33 C32 119.7(7) . .
C13 C14 C15 119.3(7) . .
C34 C35 C36 117.9(7) . .
O6 C37 O5 121.7(6) . .
O6 C37 C38 119.7(6) . .
O5 C37 C38 118.6(6) . .
O6 C37 Ho2 60.6(3) . .
O5 C37 Ho2 61.1(3) . .
C38 C37 Ho2 177.4(4) . .
C47 C46 C45 119.2(7) . .
C29 C30 C31 119.0(6) . .
C3 C2 C1 119.1(7) . .
N6 C36 C35 123.8(7) . .
C8 C9 C10 119.3(6) . .
C41 C40 C39 112.0(6) . .
C29 C28 C27 119.1(6) . .
C38 C39 C40 112.9(6) . .
N4 C22 C23 124.4(7) . .
C46 C45 C44 110.8(6) . .
C23 C24 C25 118.9(7) . .
C2 C3 C4 119.2(7) . .
C22 C23 C24 118.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho2 O10 2.224(4) .
Ho2 O1 2.237(5) .
Ho2 O9 2.300(4) .
Ho2 O6 2.435(4) .
Ho2 O5 2.446(4) .
Ho2 N6 2.506(5) .
Ho2 N5 2.535(5) .
Ho2 N4 2.538(5) .
Ho2 C37 2.792(6) .
Ho1 O11 2.310(4) 2_768
Ho1 O7 2.314(4) .
Ho1 O12 2.380(4) .
Ho1 O4 2.445(4) .
Ho1 O3 2.476(4) .
Ho1 N1 2.522(5) .
Ho1 N3 2.524(5) .
Ho1 N2 2.538(5) .
Ho1 OW1 2.586(5) .
Ho1 C21 2.815(6) 1_655
S2 C38 1.710(6) .
S2 C41 1.714(6) .
S1 C17 1.711(6) .
S1 C20 1.721(6) .
S3 C47 1.697(6) .
S3 C44 1.716(6) .
O3 C21 1.257(7) 1_655
O6 C37 1.257(7) .
O4 C21 1.260(7) 1_655
O11 C48 1.236(7) .
O11 Ho1 2.310(4) 2_768
O12 C48 1.253(7) .
O7 C42 1.282(7) .
N2 C10 1.337(7) .
N2 C6 1.341(7) .
O9 C43 1.252(7) .
O5 C37 1.263(7) .
N6 C32 1.344(8) .
N6 C36 1.350(8) .
O8 C42 1.214(8) .
O10 C43 1.273(7) 2_667
N3 C11 1.349(8) .
N3 C15 1.351(8) .
N5 C27 1.337(7) .
N5 C31 1.350(7) .
C43 O10 1.273(7) 2_667
C43 C44 1.453(8) .
N1 C1 1.340(7) .
N1 C5 1.357(7) .
N4 C22 1.332(7) .
N4 C26 1.360(8) .
C12 C11 1.392(9) .
C12 C13 1.405(11) .
O2 C16 1.231(8) .
O1 C16 1.265(8) .
C42 C41 1.511(8) 1_556
C47 C46 1.308(9) .
C47 C48 1.518(8) .
C44 C45 1.366(8) .
C7 C8 1.367(10) .
C7 C6 1.399(8) .
C6 C5 1.479(8) .
C32 C33 1.387(8) .
C32 C31 1.493(9) .
C27 C28 1.385(8) .
C27 C26 1.482(8) .
C21 O3 1.257(7) 1_455
C21 O4 1.260(7) 1_455
C21 C20 1.475(8) .
C21 Ho1 2.815(6) 1_455
C10 C9 1.385(9) .
C10 C11 1.479(9) .
C20 C19 1.365(9) .
C38 C39 1.362(9) .
C38 C37 1.482(8) .
C41 C40 1.366(9) .
C41 C42 1.511(8) 1_554
C26 C25 1.379(9) .
C5 C4 1.380(9) .
C16 C17 1.492(8) .
C31 C30 1.395(8) .
C13 C14 1.355(11) .
C19 C18 1.407(8) .
C34 C35 1.370(10) .
C34 C33 1.374(10) .
C1 C2 1.379(9) .
C15 C14 1.376(9) .
C17 C18 1.379(9) .
C4 C3 1.381(10) .
C29 C30 1.352(10) .
C29 C28 1.379(9) .
C8 C9 1.377(10) .
C25 C24 1.370(10) .
C35 C36 1.373(9) .
C46 C45 1.327(9) .
C2 C3 1.357(10) .
C40 C39 1.414(9) .
C22 C23 1.368(9) .
C24 C23 1.370(11) .
