#------------------------------------------------------------------------------
#$Date: 2015-10-09 12:02:05 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161403 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/60/7036081.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_7036081
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 Lu2 N6 O14 S3'
_chemical_formula_weight         1362.91
_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                108.865(3)
_cell_angle_beta                 94.701(2)
_cell_angle_gamma                99.566(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1563(4)
_cell_length_b                   14.0857(5)
_cell_length_c                   16.1004(6)
_cell_measurement_reflns_used    31904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.876
_cell_measurement_theta_min      4.841
_cell_volume                     2335.79(16)
_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 0.997
_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  0.0537
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.837
_diffrn_reflns_theta_min         1.351
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.413
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker-AXS (2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         11080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0343
_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)+(0.0179P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8224
_reflns_number_total             11080
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02596f2.cif
_cod_data_source_block           Compound_11
_cod_depositor_comments
'Adding full bibliography for 7036071--7036081.cif.'
_cod_original_cell_volume        2335.79(15)
_cod_database_code               7036081
_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
Lu1 Lu 0.06594(2) 0.20645(2) 0.54456(2) 0.01399(6) Uani 1 1 d . .
Lu2 Lu -0.40853(2) 0.20448(2) 0.05377(2) 0.01366(6) Uani 1 1 d . .
S1 S -0.44721(11) 0.28696(10) 0.58875(9) 0.0254(3) Uani 1 1 d . .
S2 S 0.07816(10) 0.29202(10) 0.08685(9) 0.0237(3) Uani 1 1 d . .
S3 S -0.22225(11) 0.06054(9) 0.26238(8) 0.0225(3) Uani 1 1 d . .
O9 O -0.0374(3) 0.0839(3) 0.4177(2) 0.0224(8) Uani 1 1 d . .
O2 O 0.2815(3) 0.2648(3) 0.5942(2) 0.0249(8) Uani 1 1 d . .
O6 O -0.1934(3) 0.2702(3) 0.0962(2) 0.0256(8) Uani 1 1 d . .
C47 C -0.3384(4) -0.0270(4) 0.1846(3) 0.0180(10) Uani 1 1 d . .
O5 O -0.2508(3) 0.1196(3) -0.0093(2) 0.0286(9) Uani 1 1 d . .
C6 C 0.1354(4) 0.4441(4) 0.5349(3) 0.0223(11) Uani 1 1 d . .
O8 O -0.6555(3) 0.3668(3) 0.1196(3) 0.0330(9) Uani 1 1 d . .
O10 O 0.0656(3) 0.0821(3) 0.5994(2) 0.0229(8) Uani 1 1 d . .
N3 N 0.0528(3) 0.2958(3) 0.7052(3) 0.0236(10) Uani 1 1 d . .
O12 O -0.3908(3) 0.0937(2) 0.1236(2) 0.0255(8) Uani 1 1 d . .
C23 C -0.3032(5) 0.2375(5) -0.2137(4) 0.0421(16) Uani 1 1 d . .
H23 H -0.2920 0.1911 -0.2672 0.051 Uiso 1 1 calc R U
C33 C -0.4266(5) 0.4554(5) 0.3285(4) 0.0415(16) Uani 1 1 d . .
H33 H -0.4171 0.5263 0.3477 0.050 Uiso 1 1 calc R U
N2 N 0.1074(3) 0.3972(3) 0.5937(3) 0.0174(9) Uani 1 1 d . .
C2 C 0.1840(5) 0.2504(5) 0.2866(4) 0.0418(15) Uani 1 1 d . .
H2 H 0.1934 0.2049 0.2322 0.050 Uiso 1 1 calc R U
O11 O -0.4935(3) -0.0686(2) 0.0634(2) 0.0206(8) Uani 1 1 d . .
C35 C -0.4667(5) 0.2984(5) 0.3565(4) 0.0436(16) Uani 1 1 d . .
H35 H -0.4856 0.2612 0.3937 0.052 Uiso 1 1 calc R U
N6 N -0.4239(3) 0.2990(3) 0.2126(3) 0.0227(9) Uani 1 1 d . .
O7 O -0.6031(3) 0.2190(3) 0.0473(2) 0.0340(10) Uani 1 1 d . .
N5 N -0.3787(3) 0.3924(3) 0.0950(3) 0.0184(9) Uani 1 1 d . .
C12 C 0.0626(5) 0.4512(5) 0.8269(4) 0.0384(15) Uani 1 1 d . .
H12 H 0.0759 0.5224 0.8487 0.046 Uiso 1 1 calc R U
C24 C -0.2823(5) 0.3404(5) -0.1991(4) 0.0421(16) Uani 1 1 d . .
H24 H -0.2558 0.3653 -0.2429 0.050 Uiso 1 1 calc R U
O1 O 0.2255(3) 0.1216(3) 0.4791(2) 0.0308(9) Uani 1 1 d . .
C3 C 0.2223(5) 0.3533(5) 0.3066(4) 0.0398(15) Uani 1 1 d . .
H3 H 0.2579 0.3786 0.2658 0.048 Uiso 1 1 calc R U
N1 N 0.1183(3) 0.2770(3) 0.4281(3) 0.0231(9) Uani 1 1 d . .
N4 N -0.3599(3) 0.2667(3) -0.0679(3) 0.0239(10) Uani 1 1 d . .
O4 O -0.1806(3) 0.3654(3) 0.6226(3) 0.0324(9) Uani 1 1 d . .
C30 C -0.3806(5) 0.5575(4) 0.1984(4) 0.0343(14) Uani 1 1 d . .
H30 H -0.3859 0.5978 0.2560 0.041 Uiso 1 1 calc R U
C7 C 0.1448(5) 0.5496(4) 0.5561(4) 0.0314(13) Uani 1 1 d . .
H7 H 0.1609 0.5804 0.5140 0.038 Uiso 1 1 calc R U
O3 O -0.1268(3) 0.2223(3) 0.5420(3) 0.0367(10) Uani 1 1 d . .
C28 C -0.3517(5) 0.5405(4) 0.0511(4) 0.0379(15) Uani 1 1 d . .
H28 H -0.3404 0.5686 0.0067 0.046 Uiso 1 1 calc R U
C48 C -0.4124(4) 0.0014(4) 0.1185(3) 0.0154(10) Uani 1 1 d . .
C14 C 0.0172(5) 0.2909(5) 0.8489(4) 0.0413(15) Uani 1 1 d . .
H14 H -0.0007 0.2523 0.8851 0.050 Uiso 1 1 calc R U
C41 C -0.8127(4) 0.2247(4) 0.0429(3) 0.0234(12) Uani 1 1 d . .
C34 C -0.4535(6) 0.4028(5) 0.3862(4) 0.0483(18) Uani 1 1 d . .
H34 H -0.4624 0.4380 0.4444 0.058 Uiso 1 1 calc R U
C9 C 0.1057(5) 0.5609(4) 0.7009(4) 0.0303(13) Uani 1 1 d . .
H9 H 0.0972 0.5995 0.7583 0.036 Uiso 1 1 calc R U
C20 C -0.3366(4) 0.2228(4) 0.5443(3) 0.0250(12) Uani 1 1 d . .
C43 C -0.0905(4) -0.0074(4) 0.3817(3) 0.0159(10) Uani 1 1 d . .
C10 C 0.0936(4) 0.4545(4) 0.6755(3) 0.0213(11) Uani 1 1 d . .
C27 C -0.3569(4) 0.4364(4) 0.0337(3) 0.0227(11) Uani 1 1 d . .
C29 C -0.3634(5) 0.6010(4) 0.1343(4) 0.0429(16) Uani 1 1 d . .
H29 H -0.3597 0.6708 0.1473 0.051 Uiso 1 1 calc R U
C37 C -0.1672(4) 0.1927(4) 0.0397(3) 0.0219(11) Uani 1 1 d . .
C21 C -0.2041(4) 0.2756(4) 0.5730(3) 0.0235(12) Uani 1 1 d . .
C42 C -0.6798(4) 0.2769(4) 0.0737(3) 0.0235(12) Uani 1 1 d . .
C32 C -0.4138(4) 0.4013(4) 0.2417(3) 0.0222(11) Uani 1 1 d . .
C36 C -0.4515(5) 0.2500(5) 0.2704(4) 0.0374(14) Uani 1 1 d . .
H36 H -0.4607 0.1791 0.2505 0.045 Uiso 1 1 calc R U
C5 C 0.1545(4) 0.3785(4) 0.4466(3) 0.0258(12) Uani 1 1 d . .
OW1 O 0.7878(7) 0.0244(6) 0.6954(6) 0.180(4) Uani 1 1 d . .
C44 C -0.1913(4) -0.0308(4) 0.3061(3) 0.0215(11) Uani 1 1 d . .
C15 C 0.0243(5) 0.2442(4) 0.7603(4) 0.0317(13) Uani 1 1 d . .
H15 H 0.0085 0.1730 0.7374 0.038 Uiso 1 1 calc R U
C1 C 0.1315(5) 0.2147(4) 0.3478(4) 0.0358(14) Uani 1 1 d . .
H1 H 0.1039 0.1444 0.3330 0.043 Uiso 1 1 calc R U
C31 C -0.3899(4) 0.4521(4) 0.1759(3) 0.0217(11) Uani 1 1 d . .
C11 C 0.0685(4) 0.3991(4) 0.7380(3) 0.0244(12) Uani 1 1 d . .
C8 C 0.1301(5) 0.6068(4) 0.6395(4) 0.0348(14) Uani 1 1 d . .
H8 H 0.1368 0.6772 0.6547 0.042 Uiso 1 1 calc R U
C26 C -0.3394(4) 0.3685(4) -0.0543(3) 0.0236(12) Uani 1 1 d . .
C25 C -0.3006(5) 0.4069(5) -0.1197(4) 0.0391(15) Uani 1 1 d . .
H25 H -0.2874 0.4770 -0.1095 0.047 Uiso 1 1 calc R U
C22 C -0.3414(5) 0.2048(4) -0.1465(3) 0.0326(13) Uani 1 1 d . .
H22 H -0.3554 0.1348 -0.1564 0.039 Uiso 1 1 calc R U
C17 C 0.4373(4) 0.1845(4) 0.5265(3) 0.0242(12) Uani 1 1 d . .
C16 C 0.3078(4) 0.1904(4) 0.5338(3) 0.0225(12) Uani 1 1 d . .
C38 C -0.0377(4) 0.1894(4) 0.0294(3) 0.0189(11) Uani 1 1 d . .
C4 C 0.2078(5) 0.4188(4) 0.3870(4) 0.0326(13) Uani 1 1 d . .
H4 H 0.2332 0.4892 0.4016 0.039 Uiso 1 1 calc R U
C13 C 0.0370(6) 0.3959(5) 0.8821(4) 0.0490(18) Uani 1 1 d . .
H13 H 0.0331 0.4295 0.9417 0.059 Uiso 1 1 calc R U
C39 C 0.0063(4) 0.1091(4) -0.0221(4) 0.0306(13) Uani 1 1 d . .
H39 H -0.0430 0.0475 -0.0592 0.037 Uiso 1 1 calc R U
C19 C -0.3860(4) 0.1280(4) 0.4846(4) 0.0351(15) Uani 1 1 d . .
H19 H -0.3398 0.0825 0.4541 0.042 Uiso 1 1 calc R U
C45 C -0.2681(4) -0.1227(4) 0.2629(4) 0.0313(13) Uani 1 1 d . .
H45 H -0.2670 -0.1809 0.2780 0.038 Uiso 1 1 calc R U
C40 C 0.1355(5) 0.1304(4) -0.0124(4) 0.0351(14) Uani 1 1 d . .
H40 H 0.1806 0.0832 -0.0418 0.042 Uiso 1 1 calc R U
C18 C 0.4842(4) 0.1069(4) 0.4743(4) 0.0318(13) Uani 1 1 d . .
H18 H 0.4357 0.0459 0.4356 0.038 Uiso 1 1 calc R U
C46 C -0.3494(4) -0.1199(4) 0.1927(4) 0.0332(14) Uani 1 1 d . .
H46 H -0.4058 -0.1772 0.1552 0.040 Uiso 1 1 calc R U
OW2 O -0.2938(5) -0.0565(5) -0.1557(4) 0.109(2) 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'
Lu Lu -0.4720 5.8584 '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 Lu1 O10 101.66(13) . .
O3 Lu1 O9 74.15(12) . .
O10 Lu1 O9 86.47(12) . .
O3 Lu1 O2 153.97(13) . .
O10 Lu1 O2 89.98(11) . .
O9 Lu1 O2 130.34(11) . .
O3 Lu1 O1 150.86(13) . .
O10 Lu1 O1 76.04(12) . .
O9 Lu1 O1 76.72(11) . .
O2 Lu1 O1 54.50(11) . .
O3 Lu1 N1 98.55(14) . .
O10 Lu1 N1 148.59(13) . .
O9 Lu1 N1 76.20(13) . .
O2 Lu1 N1 81.99(12) . .
O1 Lu1 N1 74.60(13) . .
O3 Lu1 N2 83.32(13) . .
O10 Lu1 N2 140.39(12) . .
O9 Lu1 N2 131.80(12) . .
O2 Lu1 N2 73.15(11) . .
O1 Lu1 N2 117.32(12) . .
N1 Lu1 N2 65.61(13) . .
O3 Lu1 N3 77.12(13) . .
O10 Lu1 N3 77.95(13) . .
O9 Lu1 N3 143.64(13) . .
O2 Lu1 N3 82.78(12) . .
O1 Lu1 N3 129.12(12) . .
N1 Lu1 N3 130.35(14) . .
N2 Lu1 N3 64.76(13) . .
O3 Lu1 C16 174.85(14) . .
O10 Lu1 C16 82.54(13) . .
O9 Lu1 C16 103.34(14) . .
O2 Lu1 C16 27.43(13) . .
O1 Lu1 C16 27.07(13) . .
N1 Lu1 C16 76.41(14) . .
N2 Lu1 C16 95.37(14) . .
N3 Lu1 C16 106.86(14) . .
O7 Lu2 O12 106.08(13) . .
O7 Lu2 O11 75.54(12) . 2_455
O12 Lu2 O11 86.50(11) . 2_455
O7 Lu2 O6 153.52(13) . .
O12 Lu2 O6 88.18(12) . .
O11 Lu2 O6 128.55(11) 2_455 .
O7 Lu2 O5 149.80(12) . .
O12 Lu2 O5 75.39(12) . .
O11 Lu2 O5 74.45(11) 2_455 .
O6 Lu2 O5 54.76(11) . .
O7 Lu2 N4 97.22(13) . .
O12 Lu2 N4 148.98(13) . .
O11 Lu2 N4 79.69(13) 2_455 .
O6 Lu2 N4 79.26(12) . .
O5 Lu2 N4 74.19(13) . .
O7 Lu2 N5 80.94(12) . .
O12 Lu2 N5 136.65(12) . .
O11 Lu2 N5 135.54(11) 2_455 .
O6 Lu2 N5 73.57(11) . .
O5 Lu2 N5 119.34(12) . .
N4 Lu2 N5 66.39(14) . .
O7 Lu2 N6 77.58(13) . .
O12 Lu2 N6 74.88(13) . .
O11 Lu2 N6 141.36(12) 2_455 .
O6 Lu2 N6 85.08(12) . .
O5 Lu2 N6 130.02(11) . .
N4 Lu2 N6 131.17(14) . .
N5 Lu2 N6 64.84(13) . .
O7 Lu2 C37 171.80(14) . .
O12 Lu2 C37 81.10(13) . .
O11 Lu2 C37 101.37(13) 2_455 .
O6 Lu2 C37 27.49(13) . .
O5 Lu2 C37 27.28(12) . .
N4 Lu2 C37 74.68(14) . .
N5 Lu2 C37 96.61(14) . .
N6 Lu2 C37 108.57(13) . .
C20 S1 C17 91.3(2) . 1_455
C38 S2 C41 91.1(2) . 1_655
C44 S3 C47 91.5(2) . .
C43 O9 Lu1 146.1(3) . .
C16 O2 Lu1 92.8(3) . .
C37 O6 Lu2 92.6(3) . .
C46 C47 C48 126.9(4) . .
C46 C47 S3 110.9(3) . .
C48 C47 S3 122.2(3) . .
C37 O5 Lu2 91.9(3) . .
N2 C6 C7 121.5(5) . .
N2 C6 C5 116.9(4) . .
C7 C6 C5 121.6(5) . .
C43 O10 Lu1 163.6(3) 2_556 .
C15 N3 C11 117.6(4) . .
C15 N3 Lu1 122.2(3) . .
C11 N3 Lu1 120.1(3) . .
C48 O12 Lu2 146.3(3) . .
C24 C23 C22 117.8(6) . .
C24 C23 H23 121.1 . .
C22 C23 H23 121.1 . .
C34 C33 C32 119.5(6) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C10 N2 C6 118.7(4) . .
C10 N2 Lu1 121.7(3) . .
C6 N2 Lu1 119.4(3) . .
C3 C2 C1 119.3(6) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C48 O11 Lu2 163.6(3) . 2_455
C34 C35 C36 118.3(6) . .
C34 C35 H35 120.8 . .
C36 C35 H35 120.8 . .
C32 N6 C36 117.2(5) . .
C32 N6 Lu2 120.4(3) . .
C36 N6 Lu2 122.2(4) . .
C42 O7 Lu2 146.7(3) . .
C31 N5 C27 118.2(4) . .
C31 N5 Lu2 121.8(3) . .
C27 N5 Lu2 119.9(3) . .
C13 C12 C11 119.2(6) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C23 C24 C25 119.7(6) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C16 O1 Lu1 91.2(3) . .
C2 C3 C4 119.4(6) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C1 N1 C5 117.5(4) . .
C1 N1 Lu1 120.3(3) . .
C5 N1 Lu1 121.2(3) . .
C22 N4 C26 117.1(5) . .
C22 N4 Lu2 122.6(4) . .
C26 N4 Lu2 120.0(3) . .
C29 C30 C31 118.9(5) . .
C29 C30 H30 120.5 . .
C31 C30 H30 120.5 . .
C8 C7 C6 119.0(5) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C21 O3 Lu1 148.2(4) . .
C29 C28 C27 119.1(5) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
O12 C48 O11 125.4(4) . .
O12 C48 C47 117.4(4) . .
O11 C48 C47 117.2(4) . .
C13 C14 C15 118.3(6) . .
C13 C14 H14 120.8 . .
C15 C14 H14 120.8 . .
C40 C41 C42 131.0(5) 1_455 .
C40 C41 S2 111.4(4) 1_455 1_455
C42 C41 S2 117.5(4) . 1_455
C35 C34 C33 119.2(6) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
C8 C9 C10 118.5(5) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
C19 C20 C21 129.1(5) . .
C19 C20 S1 112.2(4) . .
C21 C20 S1 118.7(4) . .
O9 C43 O10 126.4(4) . 2_556
O9 C43 C44 116.9(4) . .
O10 C43 C44 116.7(4) 2_556 .
N2 C10 C9 122.0(5) . .
N2 C10 C11 116.0(4) . .
C9 C10 C11 121.9(5) . .
N5 C27 C28 122.1(5) . .
N5 C27 C26 116.7(4) . .
C28 C27 C26 121.2(5) . .
C28 C29 C30 119.2(5) . .
C28 C29 H29 120.4 . .
C30 C29 H29 120.4 . .
O5 C37 O6 120.7(4) . .
O5 C37 C38 119.5(4) . .
O6 C37 C38 119.7(4) . .
O5 C37 Lu2 60.8(2) . .
O6 C37 Lu2 59.9(2) . .
C38 C37 Lu2 177.2(4) . .
O4 C21 O3 126.3(5) . .
O4 C21 C20 118.0(4) . .
O3 C21 C20 115.7(5) . .
O8 C42 O7 126.9(5) . .
O8 C42 C41 118.6(4) . .
O7 C42 C41 114.6(5) . .
N6 C32 C33 121.7(5) . .
N6 C32 C31 116.0(4) . .
C33 C32 C31 122.2(5) . .
N6 C36 C35 124.1(6) . .
N6 C36 H36 118.0 . .
C35 C36 H36 118.0 . .
N1 C5 C4 122.1(5) . .
N1 C5 C6 115.6(4) . .
C4 C5 C6 122.3(5) . .
C45 C44 C43 126.7(4) . .
C45 C44 S3 111.2(3) . .
C43 C44 S3 122.1(4) . .
N3 C15 C14 123.6(5) . .
N3 C15 H15 118.2 . .
C14 C15 H15 118.2 . .
N1 C1 C2 122.7(5) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
N5 C31 C30 122.3(5) . .
N5 C31 C32 116.8(4) . .
C30 C31 C32 120.9(5) . .
N3 C11 C12 121.6(5) . .
N3 C11 C10 117.0(4) . .
C12 C11 C10 121.4(5) . .
C7 C8 C9 120.2(5) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
N4 C26 C25 121.3(5) . .
N4 C26 C27 116.6(4) . .
C25 C26 C27 122.1(5) . .
C24 C25 C26 119.5(6) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
N4 C22 C23 124.6(6) . .
N4 C22 H22 117.7 . .
C23 C22 H22 117.7 . .
C18 C17 C16 128.9(5) . .
C18 C17 S1 111.1(4) . 1_655
C16 C17 S1 120.0(4) . 1_655
O1 C16 O2 121.5(4) . .
O1 C16 C17 118.6(5) . .
O2 C16 C17 119.8(4) . .
O1 C16 Lu1 61.7(2) . .
O2 C16 Lu1 59.8(2) . .
C17 C16 Lu1 178.0(4) . .
C39 C38 C37 127.0(5) . .
C39 C38 S2 111.8(4) . .
C37 C38 S2 121.2(4) . .
C3 C4 C5 118.9(5) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C14 C13 C12 119.6(6) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C38 C39 C40 112.0(5) . .
C38 C39 H39 124.0 . .
C40 C39 H39 124.0 . .
C20 C19 C18 112.0(5) . 1_455
C20 C19 H19 124.0 . .
C18 C19 H19 124.0 1_455 .
C44 C45 C46 112.4(4) . .
C44 C45 H45 123.8 . .
C46 C45 H45 123.8 . .
C41 C40 C39 113.7(5) 1_655 .
C41 C40 H40 123.2 1_655 .
C39 C40 H40 123.2 . .
C17 C18 C19 113.4(5) . 1_655
C17 C18 H18 123.3 . .
C19 C18 H18 123.3 1_655 .
C47 C46 C45 113.9(4) . .
C47 C46 H46 123.0 . .
C45 C46 H46 123.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O3 2.197(3) .
Lu1 O10 2.202(3) .
Lu1 O9 2.270(3) .
Lu1 O2 2.388(3) .
Lu1 O1 2.431(3) .
Lu1 N1 2.457(4) .
Lu1 N2 2.492(4) .
Lu1 N3 2.513(4) .
Lu1 C16 2.759(4) .
Lu2 O7 2.212(3) .
Lu2 O12 2.223(3) .
Lu2 O11 2.247(3) 2_455
Lu2 O6 2.380(3) .
Lu2 O5 2.400(3) .
Lu2 N4 2.454(4) .
Lu2 N5 2.468(4) .
Lu2 N6 2.507(4) .
Lu2 C37 2.748(5) .
S1 C20 1.717(5) .
S1 C17 1.726(5) 1_455
S2 C38 1.713(5) .
S2 C41 1.725(5) 1_655
S3 C44 1.722(5) .
S3 C47 1.723(4) .
O9 C43 1.244(5) .
O2 C16 1.273(6) .
O6 C37 1.270(6) .
C47 C46 1.343(6) .
C47 C48 1.489(6) .
O5 C37 1.260(6) .
C6 N2 1.347(6) .
C6 C7 1.396(7) .
C6 C5 1.478(7) .
O8 C42 1.213(6) .
O10 C43 1.252(5) 2_556
N3 C15 1.342(6) .
N3 C11 1.354(6) .
O12 C48 1.255(5) .
C23 C24 1.367(8) .
C23 C22 1.378(7) .
C23 H23 0.9300 .
C33 C34 1.384(8) .
C33 C32 1.391(7) .
C33 H33 0.9300 .
N2 C10 1.340(6) .
C2 C3 1.362(8) .
C2 C1 1.372(7) .
C2 H2 0.9300 .
O11 C48 1.259(5) .
O11 Lu2 2.247(3) 2_455
C35 C34 1.370(8) .
C35 C36 1.371(8) .
C35 H35 0.9300 .
N6 C32 1.344(6) .
N6 C36 1.353(6) .
O7 C42 1.282(6) .
N5 C31 1.332(6) .
N5 C27 1.342(6) .
C12 C13 1.376(8) .
C12 C11 1.395(7) .
C12 H12 0.9300 .
C24 C25 1.374(8) .
C24 H24 0.9300 .
O1 C16 1.256(6) .
C3 C4 1.366(8) .
C3 H3 0.9300 .
N1 C1 1.344(6) .
N1 C5 1.345(6) .
N4 C22 1.339(6) .
N4 C26 1.355(6) .
O4 C21 1.228(6) .
C30 C29 1.371(8) .
C30 C31 1.394(7) .
C30 H30 0.9300 .
C7 C8 1.364(8) .
C7 H7 0.9300 .
O3 C21 1.264(5) .
C28 C29 1.365(8) .
C28 C27 1.391(7) .
C28 H28 0.9300 .
C14 C13 1.372(8) .
C14 C15 1.380(7) .
C14 H14 0.9300 .
C41 C40 1.338(7) 1_455
C41 C42 1.505(6) .
C41 S2 1.725(5) 1_455
C34 H34 0.9300 .
C9 C8 1.367(7) .
C9 C10 1.399(7) .
C9 H9 0.9300 .
C20 C19 1.360(7) .
C20 C21 1.501(7) .
C43 O10 1.253(5) 2_556
C43 C44 1.499(6) .
C10 C11 1.476(7) .
C27 C26 1.481(7) .
C29 H29 0.9300 .
C37 C38 1.474(6) .
C32 C31 1.476(7) .
C36 H36 0.9300 .
C5 C4 1.389(7) .
C44 C45 1.359(6) .
C15 H15 0.9300 .
C1 H1 0.9300 .
C8 H8 0.9300 .
C26 C25 1.397(7) .
C25 H25 0.9300 .
C22 H22 0.9300 .
C17 C18 1.357(7) .
C17 C16 1.474(6) .
C17 S1 1.726(5) 1_655
C38 C39 1.361(6) .
C4 H4 0.9300 .
C13 H13 0.9300 .
C39 C40 1.407(6) .
C39 H39 0.9300 .
C19 C18 1.414(6) 1_455
C19 H19 0.9300 .
C45 C46 1.405(6) .
C45 H45 0.9300 .
C40 C41 1.338(7) 1_655
C40 H40 0.9300 .
C18 C19 1.414(6) 1_655
C18 H18 0.9300 .
C46 H46 0.9300 .
