#------------------------------------------------------------------------------
#$Date: 2017-03-05 06:58:27 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193756 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/75/7227559.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_7227559
loop_
_publ_author_name
'August Ridenour, J.'
'Carter, Korey P.'
'Cahill, Christopher L.'
_publ_section_title
;
 RE-p-halobenzoic acid--terpyridine complexes, part III: structural and
 supramolecular trends in a series of p-iodobenzoic acid rare-earth hybrid
 materials
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1190
_journal_paper_doi               10.1039/C6CE02356H
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C72 H50 I6 Lu2 N6 O14'
_chemical_formula_weight         2334.52
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                68.8850(10)
_cell_angle_beta                 88.375(3)
_cell_angle_gamma                72.644(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1864(9)
_cell_length_b                   12.7860(7)
_cell_length_c                   14.4367(8)
_cell_measurement_reflns_used    27070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.585
_cell_measurement_theta_min      4.366
_cell_volume                     1831.3(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Superflip (Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0211
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27068
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.611
_diffrn_reflns_theta_min         1.518
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_exptl_absorpt_coefficient_mu    5.276
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (2015)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1096
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.126
_refine_diff_density_max         2.266
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         10049
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0363
_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)+(0.0540P)²+3.0182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8557
_reflns_number_total             10049
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02356h2.cif
_cod_data_source_block           Complex_14
_cod_depositor_comments
'Adding full bibliography for 7227558--7227578.cif.'
_cod_database_code               7227559
_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.
;
_shelx_estimated_absorpt_t_min   0.373
_shelx_estimated_absorpt_t_max   0.556
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C15 C 1.0919(4) 0.7299(4) 0.6292(4) 0.0479(11) Uani 1 1 d . . . . .
H15 H 1.1273 0.6560 0.6254 0.057 Uiso 1 1 calc R U . . .
C14 C 1.1611(5) 0.7676(5) 0.6816(4) 0.0504(11) Uani 1 1 d . . . . .
H14 H 1.2409 0.7202 0.7119 0.060 Uiso 1 1 calc R U . . .
C13 C 1.1093(5) 0.8764(5) 0.6877(4) 0.0521(12) Uani 1 1 d . . . . .
H13 H 1.1531 0.9044 0.7223 0.062 Uiso 1 1 calc R U . . .
C12 C 0.9914(5) 0.9427(4) 0.6415(4) 0.0485(11) Uani 1 1 d . . . . .
H12 H 0.9547 1.0168 0.6445 0.058 Uiso 1 1 calc R U . . .
C11 C 0.9268(4) 0.9008(3) 0.5909(3) 0.0365(9) Uani 1 1 d . . . . .
C10 C 0.8031(4) 0.9721(4) 0.5366(3) 0.0401(9) Uani 1 1 d . . . . .
C9 C 0.7391(5) 1.0831(4) 0.5397(4) 0.0528(12) Uani 1 1 d . . . . .
H9 H 0.7733 1.1128 0.5788 0.063 Uiso 1 1 calc R U . . .
C8 C 0.6242(6) 1.1484(4) 0.4837(5) 0.0656(17) Uani 1 1 d . . . . .
H8 H 0.5793 1.2210 0.4868 0.079 Uiso 1 1 calc R U . . .
C7 C 0.5784(5) 1.1044(4) 0.4245(4) 0.0554(13) Uani 1 1 d . . . . .
H7 H 0.5032 1.1480 0.3847 0.066 Uiso 1 1 calc R U . . .
C6 C 0.6452(4) 0.9934(4) 0.4239(3) 0.0411(10) Uani 1 1 d . . . . .
C5 C 0.5965(4) 0.9401(4) 0.3646(4) 0.0465(11) Uani 1 1 d . . . . .
C4 C 0.4957(6) 1.0047(6) 0.2914(5) 0.0725(18) Uani 1 1 d . . . . .
H4 H 0.4592 1.0852 0.2760 0.087 Uiso 1 1 calc R U . . .
C3 C 0.4509(6) 0.9472(7) 0.2421(6) 0.086(2) Uani 1 1 d . . . . .
H3 H 0.3867 0.9891 0.1908 0.104 Uiso 1 1 calc R U . . .
C2 C 0.5024(6) 0.8277(7) 0.2698(6) 0.079(2) Uani 1 1 d . . . . .
H2 H 0.4695 0.7861 0.2416 0.094 Uiso 1 1 calc R U . . .
C1 C 0.6033(5) 0.7708(5) 0.3399(5) 0.0596(14) Uani 1 1 d . . . . .
H1 H 0.6406 0.6903 0.3559 0.072 Uiso 1 1 calc R U . . .
C16 C 0.6930(4) 0.6423(3) 0.6270(3) 0.0367(9) Uani 1 1 d . . . . .
C17 C 0.6036(4) 0.5993(4) 0.6977(3) 0.0377(9) Uani 1 1 d . . . . .
C18 C 0.5914(5) 0.6173(5) 0.7863(4) 0.0485(11) Uani 1 1 d . . . . .
H18 H 0.6417 0.6550 0.8034 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5055(5) 0.5803(6) 0.8502(4) 0.0576(13) Uani 1 1 d . . . . .
H19 H 0.4985 0.5924 0.9101 0.069 Uiso 1 1 calc R U . . .
C20 C 0.4297(5) 0.5250(5) 0.8243(4) 0.0512(12) Uani 1 1 d . . . . .
C21 C 0.4393(5) 0.5070(5) 0.7359(4) 0.0560(13) Uani 1 1 d . . . . .
H21 H 0.3877 0.4704 0.7190 0.067 Uiso 1 1 calc R U . . .
C22 C 0.5263(5) 0.5435(4) 0.6719(4) 0.0476(11) Uani 1 1 d . . . . .
H22 H 0.5333 0.5310 0.6121 0.057 Uiso 1 1 calc R U . . .
C23 C 1.0132(4) 0.7898(4) 0.3401(3) 0.0384(9) Uani 1 1 d . . . . .
C24 C 1.0889(4) 0.8093(4) 0.2515(3) 0.0377(9) Uani 1 1 d . . . . .
C25 C 1.1918(5) 0.7180(5) 0.2467(4) 0.0492(11) Uani 1 1 d . . . . .
H25 H 1.2151 0.6455 0.2993 0.059 Uiso 1 1 calc R U . . .
C26 C 1.2591(5) 0.7352(5) 0.1637(4) 0.0560(13) Uani 1 1 d . . . . .
H26 H 1.3267 0.6738 0.1600 0.067 Uiso 1 1 calc R U . . .
C27 C 1.2264(5) 0.8431(5) 0.0866(4) 0.0541(12) Uani 1 1 d . . . . .
C28 C 1.1252(6) 0.9347(5) 0.0903(4) 0.0601(14) Uani 1 1 d . . . . .
H28 H 1.1038 1.0076 0.0382 0.072 Uiso 1 1 calc R U . . .
C29 C 1.0557(5) 0.9170(4) 0.1727(4) 0.0504(11) Uani 1 1 d . . . . .
H29 H 0.9864 0.9779 0.1749 0.060 Uiso 1 1 calc R U . . .
C30 C 0.9437(4) 0.5511(3) 0.3503(3) 0.0306(7) Uani 1 1 d . . . . .
C31 C 0.9373(4) 0.6035(3) 0.2386(3) 0.0322(8) Uani 1 1 d . . . . .
C32 C 0.8529(5) 0.7127(4) 0.1861(3) 0.0427(10) Uani 1 1 d . . . . .
H32 H 0.8026 0.7558 0.2206 0.051 Uiso 1 1 calc R U . . .
C33 C 0.8421(6) 0.7592(4) 0.0826(4) 0.0517(12) Uani 1 1 d . . . . .
H33 H 0.7848 0.8327 0.0477 0.062 Uiso 1 1 calc R U . . .
C34 C 0.9174(5) 0.6948(4) 0.0327(3) 0.0478(11) Uani 1 1 d . . . . .
C35 C 1.0050(5) 0.5876(4) 0.0830(4) 0.0483(11) Uani 1 1 d . . . . .
H35 H 1.0572 0.5462 0.0482 0.058 Uiso 1 1 calc R U . . .
C36 C 1.0146(4) 0.5423(4) 0.1858(3) 0.0403(9) Uani 1 1 d . . . . .
H36 H 1.0737 0.4698 0.2202 0.048 Uiso 1 1 calc R U . . .
N3 N 0.9772(3) 0.7939(3) 0.5842(3) 0.0381(8) Uani 1 1 d . . . . .
N2 N 0.7545(3) 0.9279(3) 0.4801(3) 0.0367(7) Uani 1 1 d . . . . .
N1 N 0.6513(4) 0.8245(3) 0.3867(3) 0.0445(9) Uani 1 1 d . . . . .
O1 O 0.7170(3) 0.6056(3) 0.5557(3) 0.0483(8) Uani 1 1 d . . . . .
O2 O 0.7406(3) 0.7156(3) 0.6361(2) 0.0407(7) Uani 1 1 d . . . . .
O3 O 1.0627(3) 0.7076(3) 0.4214(2) 0.0476(8) Uani 1 1 d . . . . .
O4 O 0.9015(3) 0.8531(3) 0.3324(2) 0.0430(7) Uani 1 1 d . . . . .
O5 O 0.8731(3) 0.6117(3) 0.3935(2) 0.0392(6) Uani 1 1 d . . . . .
O6 O 0.9821(3) 0.5508(3) 0.6072(2) 0.0419(7) Uani 1 1 d . . . . .
I1 I 0.29500(5) 0.47274(6) 0.91671(4) 0.0976(2) Uani 1 1 d . . . . .
I2 I 1.32945(6) 0.87085(6) -0.03902(4) 0.1058(2) Uani 1 1 d . . . . .
I3A I 0.8799(4) 0.7566(4) -0.1263(2) 0.0656(6) Uani 0.67(3) 1 d . . P A 1
I3B I 0.919(3) 0.7616(6) -0.1182(7) 0.081(3) Uani 0.33(3) 1 d . . P A 2
Lu1 Lu 0.86042(2) 0.71764(2) 0.49099(2) 0.03307(6) Uani 1 1 d . . . . .
OW1 O 0.3123(5) 0.5777(6) 0.5069(5) 0.0859(15) Uani 1 1 d D . . . .
HW1B H 0.238(2) 0.612(6) 0.487(6) 0.09(3) Uiso 1 1 d D . . . .
HW1A H 0.309(8) 0.517(4) 0.502(6) 0.09(3) Uiso 1 1 d 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'
I I -0.4742 1.8119 '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
N3 C15 C14 123.4(4) . .
N3 C15 H15 118.3 . .
C14 C15 H15 118.3 . .
C13 C14 C15 118.6(5) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
C12 C13 C14 118.3(5) . .
C12 C13 H13 120.8 . .
C14 C13 H13 120.8 . .
C13 C12 C11 120.7(4) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
N3 C11 C12 121.5(4) . .
N3 C11 C10 116.5(4) . .
C12 C11 C10 121.9(4) . .
N2 C10 C9 120.8(5) . .
N2 C10 C11 116.9(3) . .
C9 C10 C11 122.2(5) . .
C8 C9 C10 119.6(5) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C7 C8 C9 118.9(4) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
C8 C7 C6 119.5(5) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
N2 C6 C7 122.0(5) . .
N2 C6 C5 116.6(4) . .
C7 C6 C5 121.4(5) . .
N1 C5 C4 121.3(5) . .
N1 C5 C6 116.4(4) . .
C4 C5 C6 122.3(5) . .
C3 C4 C5 119.1(6) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C2 C3 C4 119.0(6) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C1 C2 C3 118.6(6) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
N1 C1 C2 123.6(6) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
O2 C16 O1 120.9(4) . .
O2 C16 C17 120.6(4) . .
O1 C16 C17 118.4(4) . .
O2 C16 Lu1 61.3(2) . .
O1 C16 Lu1 59.6(2) . .
C17 C16 Lu1 178.0(3) . .
C18 C17 C22 119.2(4) . .
C18 C17 C16 121.3(4) . .
C22 C17 C16 119.4(4) . .
C17 C18 C19 120.9(5) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.5 . .
C18 C19 C20 119.5(5) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C21 C20 C19 120.6(5) . .
C21 C20 I1 118.7(4) . .
C19 C20 I1 120.6(4) . .
C20 C21 C22 119.9(5) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C17 119.8(5) . .
C21 C22 H22 120.1 . .
C17 C22 H22 120.1 . .
O4 C23 O3 120.7(4) . .
O4 C23 C24 120.1(4) . .
O3 C23 C24 119.1(4) . .
O4 C23 Lu1 61.3(2) . .
O3 C23 Lu1 60.7(2) . .
C24 C23 Lu1 167.4(3) . .
C29 C24 C25 119.3(4) . .
C29 C24 C23 120.5(4) . .
C25 C24 C23 120.2(4) . .
C26 C25 C24 120.0(5) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C27 C26 C25 120.1(5) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C26 C27 C28 120.6(5) . .
C26 C27 I2 120.4(4) . .
C28 C27 I2 119.0(4) . .
C27 C28 C29 119.4(5) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C24 C29 C28 120.5(5) . .
C24 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
O5 C30 O6 125.2(4) . 2_766
O5 C30 C31 117.6(3) . .
O6 C30 C31 117.2(3) 2_766 .
C32 C31 C36 118.6(4) . .
C32 C31 C30 120.7(4) . .
C36 C31 C30 120.7(4) . .
C31 C32 C33 121.0(4) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C34 C33 C32 118.8(4) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C33 C34 C35 121.4(4) . .
C33 C34 I3B 121.5(5) . .
C35 C34 I3B 116.7(6) . .
C33 C34 I3A 117.9(4) . .
C35 C34 I3A 120.3(4) . .
C34 C35 C36 119.1(4) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
C35 C36 C31 121.0(4) . .
C35 C36 H36 119.5 . .
C31 C36 H36 119.5 . .
C15 N3 C11 117.5(4) . .
C15 N3 Lu1 120.9(3) . .
C11 N3 Lu1 121.6(3) . .
C6 N2 C10 119.1(4) . .
C6 N2 Lu1 120.8(3) . .
C10 N2 Lu1 119.9(3) . .
C1 N1 C5 118.2(4) . .
C1 N1 Lu1 120.1(3) . .
C5 N1 Lu1 120.8(3) . .
C16 O1 Lu1 93.4(3) . .
C16 O2 Lu1 92.0(3) . .
C23 O3 Lu1 92.5(3) . .
C23 O4 Lu1 92.1(3) . .
C30 O5 Lu1 146.4(3) . .
C30 O6 Lu1 162.7(3) 2_766 .
O6 Lu1 O5 86.62(11) . .
O6 Lu1 O1 76.60(12) . .
O5 Lu1 O1 75.93(12) . .
O6 Lu1 O3 80.11(12) . .
O5 Lu1 O3 74.70(12) . .
O1 Lu1 O3 143.27(12) . .
O6 Lu1 O2 79.74(11) . .
O5 Lu1 O2 129.43(11) . .
O1 Lu1 O2 53.58(11) . .
O3 Lu1 O2 147.10(11) . .
O6 Lu1 O4 133.09(11) . .
O5 Lu1 O4 79.14(11) . .
O1 Lu1 O4 139.56(12) . .
O3 Lu1 O4 53.07(10) . .
O2 Lu1 O4 141.63(10) . .
O6 Lu1 N3 77.79(12) . .
O5 Lu1 N3 146.58(12) . .
O1 Lu1 N3 127.19(12) . .
O3 Lu1 N3 73.60(12) . .
O2 Lu1 N3 76.90(11) . .
O4 Lu1 N3 90.15(12) . .
O6 Lu1 N1 146.99(13) . .
O5 Lu1 N1 79.22(12) . .
O1 Lu1 N1 71.11(13) . .
O3 Lu1 N1 123.42(12) . .
O2 Lu1 N1 86.49(12) . .
O4 Lu1 N1 73.32(12) . .
N3 Lu1 N1 128.04(12) . .
O6 Lu1 N2 135.72(12) . .
O5 Lu1 N2 137.65(11) . .
O1 Lu1 N2 108.20(11) . .
O3 Lu1 N2 108.33(12) . .
O2 Lu1 N2 70.43(10) . .
O4 Lu1 N2 71.40(10) . .
N3 Lu1 N2 64.29(12) . .
N1 Lu1 N2 63.75(13) . .
O6 Lu1 C16 76.20(12) . .
O5 Lu1 C16 102.80(12) . .
O1 Lu1 C16 26.95(12) . .
O3 Lu1 C16 156.29(11) . .
O2 Lu1 C16 26.64(11) . .
O4 Lu1 C16 150.48(11) . .
N3 Lu1 C16 101.89(13) . .
N1 Lu1 C16 78.11(13) . .
N2 Lu1 C16 89.54(11) . .
O6 Lu1 C23 106.50(13) . .
O5 Lu1 C23 72.19(12) . .
O1 Lu1 C23 147.66(12) . .
O3 Lu1 C23 26.80(12) . .
O2 Lu1 C23 158.29(11) . .
O4 Lu1 C23 26.63(11) . .
N3 Lu1 C23 84.05(12) . .
N1 Lu1 C23 97.36(13) . .
N2 Lu1 C23 92.04(12) . .
C16 Lu1 C23 173.94(13) . .
HW1B OW1 HW1A 93(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C15 N3 1.333(6) .
C15 C14 1.387(7) .
C15 H15 0.9300 .
C14 C13 1.372(7) .
C14 H14 0.9300 .
C13 C12 1.371(8) .
C13 H13 0.9300 .
C12 C11 1.373(6) .
C12 H12 0.9300 .
C11 N3 1.353(5) .
C11 C10 1.468(7) .
C10 N2 1.350(6) .
C10 C9 1.401(6) .
C9 C8 1.391(9) .
C9 H9 0.9300 .
C8 C7 1.362(9) .
C8 H8 0.9300 .
C7 C6 1.396(6) .
C7 H7 0.9300 .
C6 N2 1.346(6) .
C6 C5 1.470(7) .
C5 N1 1.338(6) .
C5 C4 1.399(7) .
C4 C3 1.384(10) .
C4 H4 0.9300 .
C3 C2 1.369(10) .
C3 H3 0.9300 .
C2 C1 1.368(8) .
C2 H2 0.9300 .
C1 N1 1.338(7) .
C1 H1 0.9300 .
C16 O2 1.253(5) .
C16 O1 1.268(5) .
C16 C17 1.487(6) .
C16 Lu1 2.792(4) .
C17 C18 1.375(7) .
C17 C22 1.406(7) .
C18 C19 1.379(7) .
C18 H18 0.9300 .
C19 C20 1.388(8) .
C19 H19 0.9300 .
C20 C21 1.370(8) .
C20 I1 2.084(5) .
C21 C22 1.388(7) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 O4 1.252(5) .
C23 O3 1.260(5) .
C23 C24 1.501(6) .
C23 Lu1 2.793(4) .
C24 C29 1.385(7) .
C24 C25 1.394(6) .
C25 C26 1.381(7) .
C25 H25 0.9300 .
C26 C27 1.376(8) .
C26 H26 0.9300 .
C27 C28 1.381(8) .
C27 I2 2.099(5) .
C28 C29 1.388(7) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 O5 1.251(5) .
C30 O6 1.253(5) 2_766
C30 C31 1.502(5) .
C31 C32 1.381(6) .
C31 C36 1.390(5) .
C32 C33 1.388(6) .
C32 H32 0.9300 .
C33 C34 1.374(7) .
C33 H33 0.9300 .
C34 C35 1.374(7) .
C34 I3B 2.034(8) .
C34 I3A 2.148(6) .
C35 C36 1.379(6) .
C35 H35 0.9300 .
C36 H36 0.9300 .
N3 Lu1 2.504(4) .
N2 Lu1 2.542(3) .
N1 Lu1 2.534(4) .
O1 Lu1 2.413(3) .
O2 Lu1 2.451(3) .
O3 Lu1 2.437(3) .
O4 Lu1 2.452(3) .
O5 Lu1 2.255(3) .
O6 C30 1.253(5) 2_766
O6 Lu1 2.245(3) .
OW1 HW1B 0.819(10) .
OW1 HW1A 0.821(10) .
