#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:09:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179882 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/78/7017822.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_7017822
loop_
_publ_author_name
'Gong, Han-Yuan'
'Rambo, Brett M.'
'Nelson, Cory A.'
'Cho, Won'
'Lynch, Vincent M.'
'Zhu, Xiaoyang'
'Oh, Moonhyun'
'Sessler, Jonathan L.'
_publ_section_title
;
 Multi component self-assembly: supramolecular organic frameworks
 containing metal-rotaxane subunits (RSOFs).
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1134
_journal_page_last               1137
_journal_paper_doi               10.1039/c1dt11495f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C78 H114 Lu2 N10 O50'
_chemical_formula_weight         2341.73
_chemical_name_common
;
cyclo(2)(2,6-di(1H-imidazol-1-yl)pyridine)(2)(1,4-
dimethylenebenzene) _ 5 terephthalate dianion_ 2 lutetium(iii)_8 H2O_22
H2O
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.167(2)
_cell_length_b                   17.820(4)
_cell_length_c                   24.502(5)
_cell_measurement_reflns_used    8134
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.42
_cell_volume                     4811.3(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type
;
Saturn724+ (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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35963
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    2.144
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.33
_refine_diff_density_max         2.576
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         8134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+65.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                7662
_reflns_number_total             8134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11495f.txt
_cod_data_source_block           RSOF-Lu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4811.5(17)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7017822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Lu1 Lu 0.81136(3) 0.698899(16) 0.634714(11) 0.01741(11) Uani 1 1 d .
O1 O 0.7046(5) 0.7192(3) 0.70519(19) 0.0245(11) Uani 1 1 d .
O1W O 0.9316(5) 0.6095(3) 0.6051(2) 0.0263(11) Uani 1 1 d .
O2W O 0.8801(4) 0.6180(3) 0.71013(18) 0.0217(10) Uani 1 1 d .
O2 O 0.5449(5) 0.7953(3) 0.6869(2) 0.0341(13) Uani 1 1 d .
O3W O 0.6772(5) 0.7927(3) 0.6069(2) 0.0301(12) Uani 1 1 d .
O3 O 0.5753(5) 0.6515(3) 0.9686(2) 0.0348(13) Uani 1 1 d .
O4 O 0.4582(5) 0.7524(3) 0.9636(2) 0.0270(12) Uani 1 1 d .
O4W O 0.9088(5) 0.7652(3) 0.57218(19) 0.0247(11) Uani 1 1 d .
O5 O 0.9569(4) 0.7695(3) 0.68506(19) 0.0228(11) Uani 1 1 d .
O5W O 1.4755(5) 0.8975(3) 0.9998(2) 0.0311(12) Uani 1 1 d .
O6 O 0.9659(5) 0.7371(3) 0.77375(19) 0.0254(11) Uani 1 1 d .
O6W O 1.0963(6) 0.6692(4) 0.8654(2) 0.0465(16) Uani 1 1 d .
O7 O 1.4437(5) 1.0160(3) 0.7617(2) 0.0292(12) Uani 1 1 d .
O7W O 0.7117(6) 0.7293(5) 0.4407(3) 0.071(3) Uani 1 1 d .
O8 O 1.3936(5) 1.0241(3) 0.8450(2) 0.0403(15) Uani 1 1 d .
O8W O 1.3404(5) 1.0098(3) 0.9477(2) 0.0361(13) Uani 1 1 d .
O9 O 0.6561(4) 0.6115(3) 0.61552(18) 0.0199(10) Uani 1 1 d .
O9W O 0.4959(8) 0.9468(6) 0.6701(4) 0.084(3) Uani 1 1 d .
O10 O 0.7140(4) 0.6561(3) 0.54056(18) 0.0200(10) Uani 1 1 d .
O10W O 1.0927(6) 0.9879(4) 0.4194(3) 0.0468(16) Uani 1 1 d .
O11W O 0.6831(10) 1.0867(7) 0.4289(5) 0.109(4) Uani 1 1 d .
O12W O 0.9529(6) 1.1092(3) 0.4272(2) 0.0444(16) Uani 1 1 d .
O13W O 0.6221(8) 0.8686(6) 0.5139(3) 0.093(3) Uani 1 1 d .
O14W O 0.6693(12) 1.0090(8) 0.5196(9) 0.200(9) Uani 1 1 d .
O15W O 0.5981(16) 1.0559(13) 0.6124(5) 0.252(13) Uani 1 1 d .
N1 N 0.7167(5) 0.4556(3) 0.7213(2) 0.0226(13) Uani 1 1 d .
N2 N 0.5696(5) 0.5151(3) 0.7503(2) 0.0196(12) Uani 1 1 d .
N3 N 0.4342(5) 0.5962(3) 0.6993(2) 0.0209(12) Uani 1 1 d .
N4 N 0.3105(5) 0.6757(4) 0.6414(2) 0.0232(13) Uani 1 1 d .
N5 N 0.3376(5) 0.7183(3) 0.5617(2) 0.0237(13) Uani 1 1 d .
C1 C 0.8035(7) 0.4327(4) 0.6852(3) 0.0256(16) Uani 1 1 d .
H1A H 0.8638 0.3998 0.7058 0.031 Uiso 1 1 calc R
H1B H 0.8452 0.4769 0.6748 0.031 Uiso 1 1 calc R
C2 C 0.6329(6) 0.5086(4) 0.7085(3) 0.0219(15) Uani 1 1 d .
H2A H 0.6204 0.5364 0.6760 0.026 Uiso 1 1 calc R
C3 C 0.7075(8) 0.4280(5) 0.7735(3) 0.0327(18) Uani 1 1 d .
H3A H 0.7551 0.3905 0.7926 0.039 Uiso 1 1 calc R
C4 C 0.6163(7) 0.4658(5) 0.7914(3) 0.0285(17) Uani 1 1 d .
H4A H 0.5900 0.4596 0.8252 0.034 Uiso 1 1 calc R
C5 C 0.4681(6) 0.5641(4) 0.7484(3) 0.0213(15) Uani 1 1 d .
C6 C 0.4108(7) 0.5749(4) 0.7938(3) 0.0261(16) Uani 1 1 d .
H6A H 0.4388 0.5522 0.8276 0.031 Uiso 1 1 calc R
C7 C 0.3100(7) 0.6211(4) 0.7864(3) 0.0293(17) Uani 1 1 d .
H7A H 0.2678 0.6291 0.8156 0.035 Uiso 1 1 calc R
C8 C 0.2716(7) 0.6554(4) 0.7361(3) 0.0275(17) Uani 1 1 d .
H8A H 0.2038 0.6865 0.7304 0.033 Uiso 1 1 calc R
C9 C 0.3391(6) 0.6410(4) 0.6948(3) 0.0220(15) Uani 1 1 d .
C10 C 0.3904(6) 0.6820(4) 0.6067(3) 0.0218(15) Uani 1 1 d .
H10A H 0.4697 0.6640 0.6128 0.026 Uiso 1 1 calc R
C11 C 0.2020(7) 0.7100(4) 0.6184(3) 0.0265(17) Uani 1 1 d .
H11A H 0.1318 0.7140 0.6341 0.032 Uiso 1 1 calc R
C12 C 0.2199(6) 0.7364(5) 0.5685(3) 0.0274(17) Uani 1 1 d .
H12A H 0.1634 0.7621 0.5433 0.033 Uiso 1 1 calc R
C13 C 0.3939(7) 0.7353(4) 0.5134(3) 0.0256(16) Uani 1 1 d .
H13A H 0.4806 0.7268 0.5226 0.031 Uiso 1 1 calc R
H13B H 0.3815 0.7880 0.5043 0.031 Uiso 1 1 calc R
C14 C 0.3446(6) 0.6887(4) 0.4629(3) 0.0217(15) Uani 1 1 d .
C15 C 0.2697(7) 0.6271(4) 0.4651(3) 0.0272(16) Uani 1 1 d .
H15A H 0.2498 0.6122 0.4989 0.033 Uiso 1 1 calc R
C16 C 0.2243(7) 0.5876(4) 0.4175(3) 0.0261(16) Uani 1 1 d .
H16A H 0.1722 0.5474 0.4196 0.031 Uiso 1 1 calc R
C17 C 0.2557(6) 0.6073(4) 0.3666(3) 0.0223(15) Uani 1 1 d .
C18 C 0.3336(6) 0.6676(4) 0.3649(3) 0.0230(15) Uani 1 1 d .
H18A H 0.3570 0.6812 0.3316 0.028 Uiso 1 1 calc R
C19 C 0.3767(7) 0.7078(4) 0.4124(3) 0.0250(16) Uani 1 1 d .
H19A H 0.4283 0.7483 0.4103 0.030 Uiso 1 1 calc R
C20 C 0.6142(6) 0.7524(4) 0.7185(3) 0.0202(15) Uani 1 1 d .
C21 C 0.5883(6) 0.7401(4) 0.7764(3) 0.0200(14) Uani 1 1 d .
C22 C 0.4953(6) 0.7777(4) 0.7955(3) 0.0216(15) Uani 1 1 d .
H22A H 0.4454 0.8097 0.7720 0.026 Uiso 1 1 calc R
C23 C 0.4760(6) 0.7680(4) 0.8494(3) 0.0218(15) Uani 1 1 d .
H23A H 0.4146 0.7947 0.8622 0.026 Uiso 1 1 calc R
C24 C 0.5472(6) 0.7187(4) 0.8847(3) 0.0223(15) Uani 1 1 d .
C25 C 0.6419(6) 0.6805(4) 0.8653(3) 0.0220(15) Uani 1 1 d .
H25A H 0.6910 0.6478 0.8886 0.026 Uiso 1 1 calc R
C26 C 0.6623(6) 0.6911(4) 0.8118(3) 0.0205(15) Uani 1 1 d .
H26A H 0.7252 0.6658 0.7992 0.025 Uiso 1 1 calc R
C27 C 0.5250(7) 0.7063(4) 0.9432(3) 0.0229(15) Uani 1 1 d .
C28 C 0.9987(6) 0.7764(4) 0.7364(3) 0.0197(15) Uani 1 1 d .
C29 C 1.0948(6) 0.8348(4) 0.7520(3) 0.0196(14) Uani 1 1 d .
C30 C 1.1291(7) 0.8551(4) 0.8071(3) 0.0260(16) Uani 1 1 d .
H30A H 1.0918 0.8329 0.8344 0.031 Uiso 1 1 calc R
C31 C 1.2200(7) 0.9093(4) 0.8217(3) 0.0258(16) Uani 1 1 d .
H31A H 1.2403 0.9246 0.8584 0.031 Uiso 1 1 calc R
C32 C 1.2797(6) 0.9402(4) 0.7816(3) 0.0239(16) Uani 1 1 d .
C33 C 1.2453(7) 0.9189(4) 0.7267(3) 0.0262(16) Uani 1 1 d .
H33A H 1.2851 0.9393 0.6996 0.031 Uiso 1 1 calc R
C34 C 1.1527(7) 0.8676(4) 0.7117(3) 0.0235(15) Uani 1 1 d .
H34A H 1.1291 0.8550 0.6747 0.028 Uiso 1 1 calc R
C35 C 1.3811(7) 0.9980(4) 0.7970(3) 0.0255(16) Uani 1 1 d .
C36 C 0.6522(6) 0.6103(4) 0.5634(3) 0.0199(15) Uani 1 1 d .
C37 C 0.5711(6) 0.5540(4) 0.5299(3) 0.0213(15) Uani 1 1 d .
C38 C 0.5785(6) 0.5439(4) 0.4744(3) 0.0220(15) Uani 1 1 d .
H38A H 0.6308 0.5733 0.4576 0.026 Uiso 1 1 calc R
C39 C 0.5070(6) 0.4896(4) 0.4444(3) 0.0207(15) Uani 1 1 d .
H39A H 0.5112 0.4824 0.4072 0.025 Uiso 1 1 calc R
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'
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
O5 Lu1 O3W 97.76(19) . .
O5 Lu1 O1W 98.87(18) . .
O3W Lu1 O1W 144.36(17) . .
O5 Lu1 O1 85.19(18) . .
O3W Lu1 O1 73.19(18) . .
O1W Lu1 O1 139.46(18) . .
O5 Lu1 O9 158.84(17) . .
O3W Lu1 O9 89.92(19) . .
O1W Lu1 O9 85.74(18) . .
O1 Lu1 O9 78.18(18) . .
O5 Lu1 O4W 72.91(17) . .
O3W Lu1 O4W 77.61(19) . .
O1W Lu1 O4W 77.53(18) . .
O1 Lu1 O4W 140.49(18) . .
O9 Lu1 O4W 128.16(16) . .
O5 Lu1 O2W 78.45(17) . .
O3W Lu1 O2W 142.66(17) . .
O1W Lu1 O2W 71.90(17) . .
O1 Lu1 O2W 69.48(17) . .
O9 Lu1 O2W 83.49(16) . .
O4W Lu1 O2W 133.77(17) . .
O5 Lu1 O10 147.08(16) . .
O3W Lu1 O10 77.34(18) . .
O1W Lu1 O10 71.59(17) . .
O1 Lu1 O10 122.94(17) . .
O9 Lu1 O10 53.90(15) . .
O4W Lu1 O10 74.26(16) . .
O2W Lu1 O10 124.76(16) . .
O5 Lu1 C36 172.85(19) . .
O3W Lu1 C36 84.6(2) . .
O1W Lu1 C36 75.65(19) . .
O1 Lu1 C36 101.96(19) . .
O9 Lu1 C36 27.06(18) . .
O4W Lu1 C36 101.15(18) . .
O2W Lu1 C36 103.79(18) . .
O10 Lu1 C36 26.94(18) . .
C20 O1 Lu1 144.2(4) . .
C28 O5 Lu1 135.2(5) . .
C36 O9 Lu1 96.7(4) . .
C36 O10 Lu1 88.6(4) . .
C2 N1 C3 108.2(6) . .
C2 N1 C1 124.2(6) . .
C3 N1 C1 127.5(6) . .
C2 N2 C4 108.7(6) . .
C2 N2 C5 122.9(6) . .
C4 N2 C5 128.4(6) . .
C9 N3 C5 116.2(6) . .
C10 N4 C11 109.5(6) . .
C10 N4 C9 123.0(6) . .
C11 N4 C9 127.4(6) . .
C10 N5 C12 108.3(6) . .
C10 N5 C13 125.5(6) . .
C12 N5 C13 126.1(6) . .
N1 C1 C17 113.2(6) . 3_666
N1 C1 H1A 108.9 . .
C17 C1 H1A 108.9 3_666 .
N1 C1 H1B 108.9 . .
C17 C1 H1B 108.9 3_666 .
H1A C1 H1B 107.7 . .
N1 C2 N2 108.7(6) . .
N1 C2 H2A 125.7 . .
N2 C2 H2A 125.7 . .
C4 C3 N1 107.0(7) . .
C4 C3 H3A 126.5 . .
N1 C3 H3A 126.5 . .
C3 C4 N2 107.4(7) . .
C3 C4 H4A 126.3 . .
N2 C4 H4A 126.3 . .
N3 C5 C6 124.5(7) . .
N3 C5 N2 113.6(6) . .
C6 C5 N2 121.8(6) . .
C7 C6 C5 116.8(7) . .
C7 C6 H6A 121.6 . .
C5 C6 H6A 121.6 . .
C8 C7 C6 120.6(7) . .
C8 C7 H7A 119.7 . .
C6 C7 H7A 119.7 . .
C7 C8 C9 116.4(7) . .
C7 C8 H8A 121.8 . .
C9 C8 H8A 121.8 . .
N3 C9 C8 125.4(7) . .
N3 C9 N4 113.1(6) . .
C8 C9 N4 121.4(7) . .
N5 C10 N4 108.4(6) . .
N5 C10 H10A 125.8 . .
N4 C10 H10A 125.8 . .
C12 C11 N4 105.7(7) . .
C12 C11 H11A 127.1 . .
N4 C11 H11A 127.1 . .
C11 C12 N5 108.0(6) . .
C11 C12 H12A 126.0 . .
N5 C12 H12A 126.0 . .
N5 C13 C14 113.7(6) . .
N5 C13 H13A 108.8 . .
C14 C13 H13A 108.8 . .
N5 C13 H13B 108.8 . .
C14 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
C19 C14 C15 118.3(7) . .
C19 C14 C13 118.9(7) . .
C15 C14 C13 122.8(7) . .
C16 C15 C14 120.7(7) . .
C16 C15 H15A 119.7 . .
C14 C15 H15A 119.7 . .
C15 C16 C17 120.9(7) . .
C15 C16 H16A 119.5 . .
C17 C16 H16A 119.5 . .
C18 C17 C16 118.1(7) . .
C18 C17 C1 122.1(6) . 3_666
C16 C17 C1 119.6(7) . 3_666
C19 C18 C17 120.7(7) . .
C19 C18 H18A 119.6 . .
C17 C18 H18A 119.6 . .
C18 C19 C14 121.2(7) . .
C18 C19 H19A 119.4 . .
C14 C19 H19A 119.4 . .
O1 C20 O2 124.4(6) . .
O1 C20 C21 117.4(6) . .
O2 C20 C21 118.2(6) . .
C22 C21 C26 119.5(6) . .
C22 C21 C20 121.2(6) . .
C26 C21 C20 119.3(6) . .
C21 C22 C23 120.4(7) . .
C21 C22 H22A 119.8 . .
C23 C22 H22A 119.8 . .
C22 C23 C24 120.7(7) . .
C22 C23 H23A 119.6 . .
C24 C23 H23A 119.6 . .
C23 C24 C25 118.9(6) . .
C23 C24 C27 121.2(7) . .
C25 C24 C27 119.9(6) . .
C26 C25 C24 120.3(7) . .
C26 C25 H25A 119.9 . .
C24 C25 H25A 119.9 . .
C25 C26 C21 120.2(7) . .
C25 C26 H26A 119.9 . .
C21 C26 H26A 119.9 . .
O3 C27 O4 124.1(7) . .
O3 C27 C24 117.4(7) . .
O4 C27 C24 118.5(6) . .
O6 C28 O5 124.3(6) . .
O6 C28 C29 118.9(6) . .
O5 C28 C29 116.8(6) . .
C30 C29 C34 119.5(7) . .
C30 C29 C28 120.1(7) . .
C34 C29 C28 120.3(6) . .
C29 C30 C31 120.0(7) . .
C29 C30 H30A 120.0 . .
C31 C30 H30A 120.0 . .
C32 C31 C30 120.1(7) . .
C32 C31 H31A 119.9 . .
C30 C31 H31A 119.9 . .
C31 C32 C33 119.2(7) . .
C31 C32 C35 120.8(6) . .
C33 C32 C35 120.0(7) . .
C34 C33 C32 120.9(7) . .
C34 C33 H33A 119.5 . .
C32 C33 H33A 119.5 . .
C33 C34 C29 120.1(6) . .
C33 C34 H34A 119.9 . .
C29 C34 H34A 119.9 . .
O7 C35 O8 124.8(7) . .
O7 C35 C32 118.6(6) . .
O8 C35 C32 116.6(7) . .
O10 C36 O9 120.3(6) . .
O10 C36 C37 121.1(6) . .
O9 C36 C37 118.6(6) . .
O10 C36 Lu1 64.5(3) . .
O9 C36 Lu1 56.2(3) . .
C37 C36 Lu1 172.4(5) . .
C38 C37 C39 120.8(7) . 3_666
C38 C37 C36 119.6(7) . .
C39 C37 C36 119.5(6) 3_666 .
C37 C38 C39 119.3(7) . .
C37 C38 H38A 120.3 . .
C39 C38 H38A 120.3 . .
C38 C39 C37 119.9(7) . 3_666
C38 C39 H39A 120.1 . .
C37 C39 H39A 120.1 3_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O5 2.258(5) .
Lu1 O3W 2.275(5) .
Lu1 O1W 2.276(5) .
Lu1 O1 2.281(5) .
Lu1 O9 2.322(5) .
Lu1 O4W 2.339(5) .
Lu1 O2W 2.371(5) .
Lu1 O10 2.504(4) .
Lu1 C36 2.775(7) .
O1 C20 1.257(9) .
O2 C20 1.260(9) .
O3 C27 1.242(9) .
O4 C27 1.266(9) .
O5 C28 1.275(8) .
O6 C28 1.253(9) .
O7 C35 1.241(9) .
O8 C35 1.251(9) .
O9 C36 1.271(8) .
O10 C36 1.258(8) .
N1 C2 1.330(9) .
N1 C3 1.391(10) .
N1 C1 1.471(9) .
N2 C2 1.340(9) .
N2 C4 1.373(9) .
N2 C5 1.426(9) .
N3 C9 1.320(9) .
N3 C5 1.331(9) .
N4 C10 1.334(9) .
N4 C11 1.392(9) .
N4 C9 1.436(9) .
N5 C10 1.330(9) .
N5 C12 1.389(9) .
N5 C13 1.459(9) .
C1 C17 1.512(10) 3_666
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9300 .
C3 C4 1.352(11) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
C5 C6 1.384(10) .
C6 C7 1.382(11) .
C6 H6A 0.9300 .
C7 C8 1.380(11) .
C7 H7A 0.9300 .
C8 C9 1.381(10) .
C8 H8A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.354(11) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.517(10) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C19 1.385(10) .
C14 C15 1.387(11) .
C15 C16 1.386(10) .
C15 H15A 0.9300 .
C16 C17 1.393(10) .
C16 H16A 0.9300 .
C17 C18 1.388(10) .
C17 C1 1.512(10) 3_666
C18 C19 1.383(10) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C21 1.510(9) .
C21 C22 1.380(10) .
C21 C26 1.401(10) .
C22 C23 1.384(10) .
C22 H22A 0.9300 .
C23 C24 1.389(10) .
C23 H23A 0.9300 .
C24 C25 1.404(10) .
C24 C27 1.511(10) .
C25 C26 1.380(10) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
C28 C29 1.499(10) .
C29 C30 1.391(10) .
C29 C34 1.393(10) .
C30 C31 1.405(10) .
C30 H30A 0.9300 .
C31 C32 1.388(11) .
C31 H31A 0.9300 .
C32 C33 1.390(10) .
C32 C35 1.532(10) .
C33 C34 1.384(10) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C36 C37 1.503(10) .
C37 C38 1.387(10) .
C37 C39 1.392(10) 3_666
C38 C39 1.388(10) .
C38 H38A 0.9300 .
C39 C37 1.392(10) 3_666
C39 H39A 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 Lu1 O1 C20 110.3(8) . .
O3W Lu1 O1 C20 10.7(8) . .
O1W Lu1 O1 C20 -151.7(7) . .
O9 Lu1 O1 C20 -82.9(8) . .
O4W Lu1 O1 C20 54.7(9) . .
O2W Lu1 O1 C20 -170.3(9) . .
O10 Lu1 O1 C20 -51.4(9) . .
C36 Lu1 O1 C20 -69.8(8) . .
O3W Lu1 O5 C28 110.7(6) . .
O1W Lu1 O5 C28 -100.9(6) . .
O1 Lu1 O5 C28 38.4(6) . .
O9 Lu1 O5 C28 0.3(10) . .
O4W Lu1 O5 C28 -174.9(7) . .
O2W Lu1 O5 C28 -31.6(6) . .
O10 Lu1 O5 C28 -170.6(5) . .
C36 Lu1 O5 C28 -140.6(14) . .
O5 Lu1 O9 C36 -170.1(5) . .
O3W Lu1 O9 C36 78.2(4) . .
O1W Lu1 O9 C36 -66.4(4) . .
O1 Lu1 O9 C36 151.0(4) . .
O4W Lu1 O9 C36 4.1(5) . .
O2W Lu1 O9 C36 -138.6(4) . .
O10 Lu1 O9 C36 3.9(4) . .
O5 Lu1 O10 C36 172.1(4) . .
O3W Lu1 O10 C36 -103.2(4) . .
O1W Lu1 O10 C36 94.5(4) . .
O1 Lu1 O10 C36 -43.1(4) . .
O9 Lu1 O10 C36 -3.9(4) . .
O4W Lu1 O10 C36 176.3(4) . .
O2W Lu1 O10 C36 43.5(4) . .
C2 N1 C1 C17 -68.4(9) . 3_666
C3 N1 C1 C17 112.5(8) . 3_666
C3 N1 C2 N2 -0.8(8) . .
C1 N1 C2 N2 179.9(6) . .
C4 N2 C2 N1 1.3(8) . .
C5 N2 C2 N1 -176.3(6) . .
C2 N1 C3 C4 0.0(9) . .
C1 N1 C3 C4 179.3(7) . .
N1 C3 C4 N2 0.7(9) . .
C2 N2 C4 C3 -1.2(9) . .
C5 N2 C4 C3 176.1(7) . .
C9 N3 C5 C6 0.0(10) . .
C9 N3 C5 N2 178.7(6) . .
C2 N2 C5 N3 7.0(9) . .
C4 N2 C5 N3 -170.0(7) . .
C2 N2 C5 C6 -174.2(7) . .
C4 N2 C5 C6 8.8(11) . .
N3 C5 C6 C7 1.4(11) . .
N2 C5 C6 C7 -177.2(6) . .
C5 C6 C7 C8 -1.3(11) . .
C6 C7 C8 C9 -0.2(11) . .
C5 N3 C9 C8 -1.7(10) . .
C5 N3 C9 N4 177.9(6) . .
C7 C8 C9 N3 1.8(11) . .
C7 C8 C9 N4 -177.7(7) . .
C10 N4 C9 N3 -20.3(10) . .
C11 N4 C9 N3 162.6(7) . .
C10 N4 C9 C8 159.3(7) . .
C11 N4 C9 C8 -17.8(11) . .
C12 N5 C10 N4 0.6(8) . .
C13 N5 C10 N4 -178.7(6) . .
C11 N4 C10 N5 -0.7(8) . .
C9 N4 C10 N5 -178.2(6) . .
C10 N4 C11 C12 0.5(8) . .
C9 N4 C11 C12 177.9(7) . .
N4 C11 C12 N5 -0.2(8) . .
C10 N5 C12 C11 -0.2(9) . .
C13 N5 C12 C11 179.0(7) . .
C10 N5 C13 C14 107.9(8) . .
C12 N5 C13 C14 -71.2(9) . .
N5 C13 C14 C19 169.9(6) . .
N5 C13 C14 C15 -11.0(10) . .
C19 C14 C15 C16 -2.6(11) . .
C13 C14 C15 C16 178.2(7) . .
C14 C15 C16 C17 2.0(12) . .
C15 C16 C17 C18 -0.1(11) . .
C15 C16 C17 C1 -174.9(7) . 3_666
C16 C17 C18 C19 -1.2(11) . .
C1 C17 C18 C19 173.4(7) 3_666 .
C17 C18 C19 C14 0.5(11) . .
C15 C14 C19 C18 1.3(11) . .
C13 C14 C19 C18 -179.5(7) . .
Lu1 O1 C20 O2 -2.6(13) . .
Lu1 O1 C20 C21 178.1(5) . .
O1 C20 C21 C22 176.1(6) . .
O2 C20 C21 C22 -3.3(10) . .
O1 C20 C21 C26 -2.2(10) . .
O2 C20 C21 C26 178.4(7) . .
C26 C21 C22 C23 0.8(10) . .
C20 C21 C22 C23 -177.4(6) . .
C21 C22 C23 C24 -1.9(11) . .
C22 C23 C24 C25 1.9(11) . .
C22 C23 C24 C27 -178.5(7) . .
C23 C24 C25 C26 -0.9(10) . .
C27 C24 C25 C26 179.6(6) . .
C24 C25 C26 C21 -0.2(11) . .
C22 C21 C26 C25 0.2(10) . .
C20 C21 C26 C25 178.5(6) . .
C23 C24 C27 O3 166.2(7) . .
C25 C24 C27 O3 -14.3(10) . .
C23 C24 C27 O4 -14.7(10) . .
C25 C24 C27 O4 164.8(7) . .
Lu1 O5 C28 O6 4.1(11) . .
Lu1 O5 C28 C29 -177.1(4) . .
O6 C28 C29 C30 -12.8(10) . .
O5 C28 C29 C30 168.4(7) . .
O6 C28 C29 C34 165.5(7) . .
O5 C28 C29 C34 -13.3(10) . .
C34 C29 C30 C31 1.1(11) . .
C28 C29 C30 C31 179.4(7) . .
C29 C30 C31 C32 -2.9(11) . .
C30 C31 C32 C33 2.3(11) . .
C30 C31 C32 C35 -178.6(7) . .
C31 C32 C33 C34 0.1(11) . .
C35 C32 C33 C34 -179.0(7) . .
C32 C33 C34 C29 -1.9(11) . .
C30 C29 C34 C33 1.3(11) . .
C28 C29 C34 C33 -177.0(7) . .
C31 C32 C35 O7 169.7(7) . .
C33 C32 C35 O7 -11.3(11) . .
C31 C32 C35 O8 -10.8(11) . .
C33 C32 C35 O8 168.3(7) . .
Lu1 O10 C36 O9 6.6(6) . .
Lu1 O10 C36 C37 -174.2(6) . .
Lu1 O9 C36 O10 -7.2(7) . .
Lu1 O9 C36 C37 173.6(5) . .
O5 Lu1 C36 O10 -37.0(17) . .
O3W Lu1 C36 O10 72.6(4) . .
O1W Lu1 C36 O10 -77.5(4) . .
O1 Lu1 C36 O10 144.1(4) . .
O9 Lu1 C36 O10 173.1(7) . .
O4W Lu1 C36 O10 -3.6(4) . .
O2W Lu1 C36 O10 -144.4(4) . .
O5 Lu1 C36 O9 150.0(14) . .
O3W Lu1 C36 O9 -100.5(4) . .
O1W Lu1 C36 O9 109.4(4) . .
O1 Lu1 C36 O9 -29.0(4) . .
O4W Lu1 C36 O9 -176.7(4) . .
O2W Lu1 C36 O9 42.5(4) . .
O10 Lu1 C36 O9 -173.1(7) . .
O5 Lu1 C36 C37 102(4) . .
O3W Lu1 C36 C37 -148(4) . .
O1W Lu1 C36 C37 61(4) . .
O1 Lu1 C36 C37 -77(4) . .
O9 Lu1 C36 C37 -48(4) . .
O4W Lu1 C36 C37 135(4) . .
O2W Lu1 C36 C37 -5(4) . .
O10 Lu1 C36 C37 139(4) . .
O10 C36 C37 C38 10.4(10) . .
O9 C36 C37 C38 -170.5(6) . .
Lu1 C36 C37 C38 -126(3) . .
O10 C36 C37 C39 -172.3(6) . 3_666
O9 C36 C37 C39 6.9(10) . 3_666
Lu1 C36 C37 C39 52(4) . 3_666
C39 C37 C38 C39 0.0(12) 3_666 .
C36 C37 C38 C39 177.3(6) . .
C37 C38 C39 C37 0.0(11) . 3_666
