#------------------------------------------------------------------------------
#$Date: 2015-10-09 12:02:05 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161403 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/60/7036079.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_7036079
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 N6 O14 S3 Tm2'
_chemical_formula_weight         1350.83
_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                108.997(11)
_cell_angle_beta                 94.492(10)
_cell_angle_gamma                99.700(12)
_cell_formula_units_Z            2
_cell_length_a                   11.1911(7)
_cell_length_b                   14.1360(9)
_cell_length_c                   16.1242(10)
_cell_measurement_reflns_used    34546
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.471
_cell_measurement_theta_min      4.340
_cell_volume                     2353.0(3)
_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 0.983
_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  0.0192
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34531
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.235
_diffrn_reflns_theta_min         1.349
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.956
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker-AXS (2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         12575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0163P)²+1.1538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11562
_reflns_number_total             12575
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02596f2.cif
_cod_data_source_block           Compound_9
_cod_depositor_comments
'Adding full bibliography for 7036071--7036081.cif.'
_cod_database_code               7036079
_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
Tm1 Tm 0.56685(2) 0.20652(2) 0.54449(2) 0.01370(2) Uani 1 1 d . .
Tm2 Tm -0.09124(2) -0.20428(2) -0.05342(2) 0.01348(2) Uani 1 1 d . .
S1 S 1.05397(4) 0.28715(4) 0.58887(3) 0.02461(10) Uani 1 1 d . .
S2 S -0.57827(4) -0.29195(4) -0.08663(3) 0.02364(9) Uani 1 1 d . .
S3 S 0.27867(4) 0.06017(3) 0.26211(3) 0.02283(9) Uani 1 1 d . .
O3 O 0.37298(13) 0.22175(13) 0.54195(11) 0.0391(4) Uani 1 1 d . .
O7 O 0.10419(13) -0.21931(12) -0.04620(12) 0.0384(4) Uani 1 1 d . .
O2 O 0.78329(12) 0.26512(11) 0.59412(9) 0.0264(3) Uani 1 1 d . .
N6 N -0.07568(15) -0.29946(13) -0.21334(11) 0.0249(3) Uani 1 1 d . .
O6 O -0.30751(12) -0.27043(11) -0.09605(9) 0.0268(3) Uani 1 1 d . .
N3 N 0.55408(15) 0.29803(13) 0.70589(11) 0.0236(3) Uani 1 1 d . .
C40 C 0.36371(19) -0.12971(17) 0.01399(16) 0.0351(5) Uani 1 1 d . .
H40 H 0.3185 -0.0829 0.0434 0.042 Uiso 1 1 calc R U
O9 O 0.46382(12) 0.08383(10) 0.41601(9) 0.0244(3) Uani 1 1 d . .
C23 C -0.1991(2) -0.2407(2) 0.21266(16) 0.0429(6) Uani 1 1 d . .
H23 H -0.2113 -0.1949 0.2661 0.051 Uiso 1 1 calc R U
C19 C 1.11457(19) 0.12836(17) 0.48524(16) 0.0349(5) Uani 1 1 d . .
H19 H 1.1607 0.0827 0.4553 0.042 Uiso 1 1 calc R U
O11 O 0.00645(12) -0.06764(10) 0.06544(9) 0.0241(3) Uani 1 1 d . .
N2 N 0.60808(13) 0.39807(11) 0.59320(10) 0.0192(3) Uani 1 1 d . .
O5 O -0.25046(12) -0.12026(11) 0.00964(10) 0.0287(3) Uani 1 1 d . .
O10 O 0.56595(13) 0.08125(10) 0.59981(9) 0.0251(3) Uani 1 1 d . .
O12 O 0.11044(13) 0.09321(10) 0.12422(9) 0.0269(3) Uani 1 1 d . .
C2 C 0.6866(3) 0.2520(2) 0.28538(16) 0.0456(6) Uani 1 1 d . .
H2 H 0.6955 0.2067 0.2307 0.055 Uiso 1 1 calc R U
C29 C -0.1355(3) -0.60096(17) -0.13509(18) 0.0453(6) Uani 1 1 d . .
H29 H -0.1392 -0.6706 -0.1484 0.054 Uiso 1 1 calc R U
N5 N -0.12223(13) -0.39372(11) -0.09537(10) 0.0190(3) Uani 1 1 d . .
C35 C -0.0345(3) -0.3004(2) -0.35763(16) 0.0470(6) Uani 1 1 d . .
H35 H -0.0152 -0.2638 -0.3951 0.056 Uiso 1 1 calc R U
C25 C -0.2007(2) -0.40948(19) 0.11854(17) 0.0398(5) Uani 1 1 d . .
H25 H -0.2136 -0.4794 0.1079 0.048 Uiso 1 1 calc R U
C24 C -0.2193(3) -0.3434(2) 0.19814(17) 0.0464(6) Uani 1 1 d . .
H24 H -0.2456 -0.3683 0.2418 0.056 Uiso 1 1 calc R U
C13 C 0.5408(3) 0.3985(2) 0.88338(16) 0.0484(7) Uani 1 1 d . .
H13 H 0.5386 0.4324 0.9431 0.058 Uiso 1 1 calc R U
C15 C 0.5276(2) 0.24700(18) 0.76154(15) 0.0349(5) Uani 1 1 d . .
H15 H 0.5135 0.1760 0.7392 0.042 Uiso 1 1 calc R U
C8 C 0.6290(2) 0.60766(16) 0.63909(17) 0.0371(5) Uani 1 1 d . .
H8 H 0.6342 0.6777 0.6540 0.044 Uiso 1 1 calc R U
C4 C 0.7086(2) 0.42016(18) 0.38701(16) 0.0368(5) Uani 1 1 d . .
H4 H 0.7329 0.4905 0.4018 0.044 Uiso 1 1 calc R U
O1 O 0.72689(12) 0.12214(11) 0.47946(10) 0.0316(3) Uani 1 1 d . .
C3 C 0.7248(2) 0.3552(2) 0.30599(16) 0.0437(6) Uani 1 1 d . .
H3 H 0.7612 0.3811 0.2658 0.052 Uiso 1 1 calc R U
N4 N -0.14149(15) -0.26923(12) 0.06787(11) 0.0243(3) Uani 1 1 d . .
C34 C -0.0489(3) -0.4046(2) -0.38682(16) 0.0509(7) Uani 1 1 d . .
H34 H -0.0411 -0.4401 -0.4452 0.061 Uiso 1 1 calc R U
C30 C -0.1184(2) -0.55818(16) -0.19950(16) 0.0364(5) Uani 1 1 d . .
H30 H -0.1126 -0.5985 -0.2569 0.044 Uiso 1 1 calc R U
C47 C 0.30872(16) -0.03067(13) 0.30607(12) 0.0189(3) Uani 1 1 d . .
O4 O 0.32028(13) 0.36530(12) 0.62305(11) 0.0336(3) Uani 1 1 d . .
N1 N 0.61999(16) 0.27796(13) 0.42734(11) 0.0263(3) Uani 1 1 d . .
C45 C 0.1480(2) -0.11997(15) 0.19445(14) 0.0326(5) Uani 1 1 d . .
H45 H 0.0895 -0.1765 0.1586 0.039 Uiso 1 1 calc R U
OW1 O 0.2068(3) 0.9439(2) 0.8431(2) 0.1197(12) Uani 1 1 d . .
C37 C -0.33356(16) -0.19389(15) -0.03916(13) 0.0212(4) Uani 1 1 d . .
C16 C 0.80952(16) 0.19102(15) 0.53380(13) 0.0224(4) Uani 1 1 d . .
C20 C 0.16456(17) 0.22313(16) 0.54467(14) 0.0246(4) Uani 1 1 d . .
C14 C 0.5202(3) 0.2944(2) 0.85039(16) 0.0453(6) Uani 1 1 d . .
H14 H 0.5017 0.2561 0.8867 0.054 Uiso 1 1 calc R U
O8 O 0.15547(13) -0.36724(11) -0.11989(11) 0.0343(3) Uani 1 1 d . .
C5 C 0.65555(18) 0.37956(15) 0.44683(13) 0.0244(4) Uani 1 1 d . .
C7 C 0.6443(2) 0.55005(16) 0.55555(16) 0.0333(5) Uani 1 1 d . .
H7 H 0.6603 0.5804 0.5132 0.040 Uiso 1 1 calc R U
C43 C 0.08770(16) 0.00122(13) 0.11921(11) 0.0171(3) Uani 1 1 d . .
C41 C 0.31230(16) -0.22606(15) -0.04298(13) 0.0235(4) Uani 1 1 d . .
C44 C 0.16174(16) -0.02658(13) 0.18527(12) 0.0196(3) Uani 1 1 d . .
C6 C 0.63566(17) 0.44523(14) 0.53498(13) 0.0228(4) Uani 1 1 d . .
C10 C 0.59511(16) 0.45533(14) 0.67573(13) 0.0219(4) Uani 1 1 d . .
C42 C 0.18036(16) -0.27662(15) -0.07274(13) 0.0227(4) Uani 1 1 d . .
C36 C -0.0494(2) -0.25130(19) -0.27100(15) 0.0379(5) Uani 1 1 d . .
H36 H -0.0408 -0.1806 -0.2514 0.045 Uiso 1 1 calc R U
C9 C 0.6057(2) 0.56121(16) 0.70104(15) 0.0324(5) Uani 1 1 d . .
H9 H 0.5973 0.5996 0.7585 0.039 Uiso 1 1 calc R U
C31 C -0.10987(17) -0.45304(14) -0.17707(13) 0.0226(4) Uani 1 1 d . .
C48 C 0.40955(15) -0.00732(13) 0.38044(11) 0.0170(3) Uani 1 1 d . .
C33 C -0.0748(2) -0.45647(19) -0.32955(15) 0.0404(6) Uani 1 1 d . .
H33 H -0.0848 -0.5273 -0.3487 0.048 Uiso 1 1 calc R U
C32 C -0.08595(17) -0.40155(15) -0.24231(13) 0.0236(4) Uani 1 1 d . .
C27 C -0.14316(17) -0.43748(14) -0.03385(13) 0.0237(4) Uani 1 1 d . .
C22 C -0.1601(2) -0.20646(18) 0.14630(14) 0.0334(5) Uani 1 1 d . .
H22 H -0.1462 -0.1366 0.1564 0.040 Uiso 1 1 calc R U
C28 C -0.1471(2) -0.54142(17) -0.05138(17) 0.0394(5) Uani 1 1 d . .
H28 H -0.1574 -0.5696 -0.0071 0.047 Uiso 1 1 calc R U
C11 C 0.56995(17) 0.40086(15) 0.73883(12) 0.0231(4) Uani 1 1 d . .
C21 C 0.29655(16) 0.27584(16) 0.57327(13) 0.0233(4) Uani 1 1 d . .
C1 C 0.6345(2) 0.21646(18) 0.34729(15) 0.0385(5) Uani 1 1 d . .
H1 H 0.6083 0.1463 0.3327 0.046 Uiso 1 1 calc R U
C26 C -0.16213(18) -0.37019(15) 0.05401(13) 0.0249(4) Uani 1 1 d . .
C39 C -0.50674(18) -0.10899(17) 0.02330(16) 0.0334(5) Uani 1 1 d . .
H39 H -0.4572 -0.0477 0.0604 0.040 Uiso 1 1 calc R U
C17 C 0.93923(16) 0.18600(15) 0.52673(13) 0.0237(4) Uani 1 1 d . .
C38 C -0.46266(16) -0.18968(15) -0.02866(13) 0.0224(4) Uani 1 1 d . .
C46 C 0.23088(19) -0.12264(15) 0.26354(14) 0.0316(5) Uani 1 1 d . .
H46 H 0.2325 -0.1806 0.2786 0.038 Uiso 1 1 calc R U
C18 C 0.98487(18) 0.10677(17) 0.47387(16) 0.0337(5) Uani 1 1 d . .
H18 H 0.9363 0.0460 0.4351 0.040 Uiso 1 1 calc R U
C12 C 0.5647(2) 0.45320(19) 0.82752(15) 0.0384(5) Uani 1 1 d . .
H12 H 0.5772 0.5242 0.8489 0.046 Uiso 1 1 calc R U
OW2 O 0.7112(4) 0.9709(3) 0.3085(3) 0.210(3) 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'
Tm Tm -0.3139 5.2483 '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
O3 Tm1 O10 101.44(6) . .
O3 Tm1 O9 74.12(6) . .
O10 Tm1 O9 86.89(5) . .
O3 Tm1 O2 154.23(5) . .
O10 Tm1 O2 90.01(5) . .
O9 Tm1 O2 130.06(5) . .
O3 Tm1 O1 150.98(5) . .
O10 Tm1 O1 76.04(5) . .
O9 Tm1 O1 76.86(5) . .
O2 Tm1 O1 54.17(5) . .
O3 Tm1 N1 98.59(6) . .
O10 Tm1 N1 148.81(5) . .
O9 Tm1 N1 75.88(5) . .
O2 Tm1 N1 81.93(6) . .
O1 Tm1 N1 74.84(6) . .
O3 Tm1 N2 83.40(6) . .
O10 Tm1 N2 140.67(5) . .
O9 Tm1 N2 131.12(5) . .
O2 Tm1 N2 73.39(5) . .
O1 Tm1 N2 117.21(5) . .
N1 Tm1 N2 65.18(5) . .
O3 Tm1 N3 77.24(6) . .
O10 Tm1 N3 78.44(5) . .
O9 Tm1 N3 144.39(5) . .
O2 Tm1 N3 82.66(5) . .
O1 Tm1 N3 128.95(5) . .
N1 Tm1 N3 129.63(5) . .
N2 Tm1 N3 64.47(5) . .
O3 Tm1 C16 174.95(6) . .
O10 Tm1 C16 82.64(5) . .
O9 Tm1 C16 103.32(6) . .
O2 Tm1 C16 27.21(5) . .
O1 Tm1 C16 26.97(5) . .
N1 Tm1 C16 76.47(6) . .
N2 Tm1 C16 95.36(5) . .
N3 Tm1 C16 106.68(6) . .
O7 Tm2 O12 106.96(6) . 2
O7 Tm2 O11 75.68(5) . .
O12 Tm2 O11 87.09(5) 2 .
O7 Tm2 O6 153.44(5) . .
O12 Tm2 O6 87.68(5) 2 .
O11 Tm2 O6 128.24(5) . .
O7 Tm2 O5 150.02(5) . .
O12 Tm2 O5 75.27(5) 2 .
O11 Tm2 O5 74.59(5) . .
O6 Tm2 O5 54.34(5) . .
O7 Tm2 N4 96.74(6) . .
O12 Tm2 N4 149.31(5) 2 .
O11 Tm2 N4 80.05(5) . .
O6 Tm2 N4 78.94(5) . .
O5 Tm2 N4 74.48(5) . .
O7 Tm2 N5 80.90(6) . .
O12 Tm2 N5 136.30(5) 2 .
O11 Tm2 N5 135.49(5) . .
O6 Tm2 N5 73.41(5) . .
O5 Tm2 N5 118.83(5) . .
N4 Tm2 N5 65.66(5) . .
O7 Tm2 N6 77.90(6) . .
O12 Tm2 N6 74.80(5) 2 .
O11 Tm2 N6 141.79(5) . .
O6 Tm2 N6 85.06(5) . .
O5 Tm2 N6 129.75(5) . .
N4 Tm2 N6 130.40(5) . .
N5 Tm2 N6 64.80(5) . .
O7 Tm2 C37 171.15(6) . .
O12 Tm2 C37 81.00(6) 2 .
O11 Tm2 C37 101.34(5) . .
O6 Tm2 C37 27.20(5) . .
O5 Tm2 C37 27.16(5) . .
N4 Tm2 C37 74.48(6) . .
N5 Tm2 C37 96.06(5) . .
N6 Tm2 C37 108.44(6) . .
C17 S1 C20 91.56(10) . 1_655
C38 S2 C41 91.58(9) . 1_455
C47 S3 C44 91.68(9) . .
C21 O3 Tm1 147.49(14) . .
C42 O7 Tm2 146.77(14) . .
C16 O2 Tm1 92.86(11) . .
C32 N6 C36 117.29(18) . .
C32 N6 Tm2 120.19(13) . .
C36 N6 Tm2 122.38(14) . .
C37 O6 Tm2 92.61(11) . .
C11 N3 C15 117.26(17) . .
C11 N3 Tm1 120.80(13) . .
C15 N3 Tm1 121.90(14) . .
C41 C40 C39 112.63(18) . 1_655
C48 O9 Tm1 145.39(12) . .
C24 C23 C22 118.6(2) . .
C20 C19 C18 112.82(18) 1_655 .
C43 O11 Tm2 162.43(13) . .
C6 N2 C10 118.53(16) . .
C6 N2 Tm1 120.08(12) . .
C10 N2 Tm1 121.24(12) . .
C37 O5 Tm2 92.02(11) . .
C48 O10 Tm1 164.02(13) 2_656 .
C43 O12 Tm2 145.92(12) . 2
C3 C2 C1 118.7(2) . .
C28 C29 C30 120.2(2) . .
C31 N5 C27 118.72(16) . .
C31 N5 Tm2 121.29(12) . .
C27 N5 Tm2 119.82(12) . .
C34 C35 C36 118.1(2) . .
C24 C25 C26 119.1(2) . .
C23 C24 C25 119.5(2) . .
C14 C13 C12 119.5(2) . .
N3 C15 C14 123.6(2) . .
C7 C8 C9 119.7(2) . .
C3 C4 C5 119.5(2) . .
C16 O1 Tm1 91.75(11) . .
C2 C3 C4 119.1(2) . .
C26 N4 C22 117.85(18) . .
C26 N4 Tm2 120.60(13) . .
C22 N4 Tm2 121.26(14) . .
C35 C34 C33 119.7(2) . .
C29 C30 C31 118.6(2) . .
C46 C47 C48 126.63(16) . .
C46 C47 S3 111.34(13) . .
C48 C47 S3 122.02(13) . .
C5 N1 C1 117.78(18) . .
C5 N1 Tm1 120.70(13) . .
C1 N1 Tm1 120.53(14) . .
C44 C45 C46 113.40(17) . .
O6 C37 O5 120.98(16) . .
O6 C37 C38 120.14(17) . .
O5 C37 C38 118.89(17) . .
O6 C37 Tm2 60.19(9) . .
O5 C37 Tm2 60.82(9) . .
C38 C37 Tm2 177.84(14) . .
O1 C16 O2 121.19(17) . .
O1 C16 C17 119.35(18) . .
O2 C16 C17 119.46(17) . .
O1 C16 Tm1 61.29(10) . .
O2 C16 Tm1 59.93(9) . .
C17 C16 Tm1 177.80(14) . .
C19 C20 C21 129.48(18) 1_455 .
C19 C20 S1 111.71(14) 1_455 1_455
C21 C20 S1 118.79(15) . 1_455
C13 C14 C15 118.4(2) . .
N1 C5 C4 121.5(2) . .
N1 C5 C6 116.34(17) . .
C4 C5 C6 122.12(19) . .
C8 C7 C6 118.9(2) . .
O11 C43 O12 125.53(16) . .
O11 C43 C44 117.58(16) . .
O12 C43 C44 116.85(15) . .
C40 C41 C42 129.59(18) . .
C40 C41 S2 111.65(14) . 1_655
C42 C41 S2 118.71(15) . 1_655
C45 C44 C43 126.39(16) . .
C45 C44 S3 111.04(13) . .
C43 C44 S3 122.57(13) . .
N2 C6 C7 122.24(19) . .
N2 C6 C5 116.35(16) . .
C7 C6 C5 121.40(18) . .
N2 C10 C9 121.85(19) . .
N2 C10 C11 116.76(16) . .
C9 C10 C11 121.40(18) . .
O8 C42 O7 126.55(18) . .
O8 C42 C41 118.09(17) . .
O7 C42 C41 115.35(17) . .
N6 C36 C35 123.9(2) . .
C8 C9 C10 118.7(2) . .
N5 C31 C30 121.83(19) . .
N5 C31 C32 116.85(16) . .
C30 C31 C32 121.32(19) . .
O9 C48 O10 125.86(16) . 2_656
O9 C48 C47 117.07(15) . .
O10 C48 C47 117.06(15) 2_656 .
C34 C33 C32 119.1(2) . .
N6 C32 C33 121.9(2) . .
N6 C32 C31 116.71(16) . .
C33 C32 C31 121.42(19) . .
N5 C27 C28 121.9(2) . .
N5 C27 C26 116.94(16) . .
C28 C27 C26 121.15(19) . .
N4 C22 C23 123.1(2) . .
C29 C28 C27 118.6(2) . .
N3 C11 C12 122.0(2) . .
N3 C11 C10 116.38(16) . .
C12 C11 C10 121.62(19) . .
O4 C21 O3 126.63(18) . .
O4 C21 C20 118.20(17) . .
O3 C21 C20 115.17(18) . .
N1 C1 C2 123.4(2) . .
N4 C26 C25 121.8(2) . .
N4 C26 C27 116.49(17) . .
C25 C26 C27 121.72(19) . .
C38 C39 C40 112.25(19) . 1_455
C18 C17 C16 127.69(19) . .
C18 C17 S1 111.77(14) . .
C16 C17 S1 120.54(15) . .
C39 C38 C37 127.33(18) . .
C39 C38 S2 111.87(14) . .
C37 C38 S2 120.78(14) . .
C47 C46 C45 112.54(17) . .
C17 C18 C19 112.14(19) . .
C13 C12 C11 119.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 O3 2.2146(14) .
Tm1 O10 2.2260(13) .
Tm1 O9 2.2894(13) .
Tm1 O2 2.4046(13) .
Tm1 O1 2.4351(14) .
Tm1 N1 2.4814(16) .
Tm1 N2 2.5099(15) .
Tm1 N3 2.5289(16) .
Tm1 C16 2.7752(18) .
Tm2 O7 2.2305(14) .
Tm2 O12 2.2488(13) 2
Tm2 O11 2.2692(13) .
Tm2 O6 2.4006(13) .
Tm2 O5 2.4145(13) .
Tm2 N4 2.4801(16) .
Tm2 N5 2.4941(15) .
Tm2 N6 2.5260(16) .
Tm2 C37 2.7637(17) .
S1 C17 1.716(2) .
S1 C20 1.7189(19) 1_655
S2 C38 1.714(2) .
S2 C41 1.7192(19) 1_455
S3 C47 1.7219(18) .
S3 C44 1.7226(18) .
O3 C21 1.268(2) .
O7 C42 1.277(2) .
O2 C16 1.271(2) .
N6 C32 1.346(2) .
N6 C36 1.342(3) .
O6 C37 1.265(2) .
N3 C11 1.350(2) .
N3 C15 1.343(3) .
C40 C41 1.367(3) .
C40 C39 1.416(3) 1_655
O9 C48 1.249(2) .
C23 C24 1.369(4) .
C23 C22 1.381(3) .
C19 C20 1.362(3) 1_655
C19 C18 1.416(3) .
O11 C43 1.247(2) .
N2 C6 1.343(2) .
N2 C10 1.347(2) .
O5 C37 1.262(2) .
O10 C48 1.252(2) 2_656
O12 C43 1.257(2) .
O12 Tm2 2.2488(13) 2
C2 C3 1.369(4) .
C2 C1 1.381(3) .
C29 C28 1.368(4) .
C29 C30 1.372(4) .
N5 C31 1.344(2) .
N5 C27 1.345(2) .
C35 C34 1.368(4) .
C35 C36 1.380(3) .
C25 C24 1.375(4) .
C25 C26 1.394(3) .
C13 C14 1.364(4) .
C13 C12 1.379(4) .
C15 C14 1.386(3) .
C8 C7 1.370(3) .
C8 C9 1.381(3) .
C4 C3 1.377(3) .
C4 C5 1.396(3) .
O1 C16 1.259(2) .
N4 C26 1.347(2) .
N4 C22 1.343(3) .
C34 C33 1.373(4) .
C30 C31 1.395(3) .
C47 C46 1.365(3) .
C47 C48 1.492(2) .
O4 C21 1.227(3) .
N1 C5 1.347(3) .
N1 C1 1.341(3) .
C45 C44 1.360(3) .
C45 C46 1.407(3) .
C37 C38 1.477(2) .
C16 C17 1.477(2) .
C20 C19 1.362(3) 1_455
C20 C21 1.500(3) .
C20 S1 1.7189(19) 1_455
O8 C42 1.228(2) .
C5 C6 1.481(3) .
C7 C6 1.393(3) .
C43 C44 1.490(2) .
C41 C42 1.494(2) .
C41 S2 1.7192(19) 1_655
C10 C9 1.398(3) .
C10 C11 1.480(3) .
C31 C32 1.478(3) .
C48 O10 1.252(2) 2_656
C33 C32 1.395(3) .
C27 C28 1.395(3) .
C27 C26 1.481(3) .
C11 C12 1.391(3) .
C39 C38 1.371(3) .
C39 C40 1.416(3) 1_455
C17 C18 1.372(3) .
