#------------------------------------------------------------------------------
#$Date: 2017-06-08 07:04:40 +0200 (jue 08 de jun de 2017) $
#$Revision: 197643 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/84/7228442.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_7228442
loop_
_publ_author_name
'Kong, Feng'
'Li, Meng'
'Zhou, Xigeng'
'Zhang, Lixin'
_publ_section_title
;
 Synthesis, structure and reactivity of guanidinate rare earth metal
 bis(o-aminobenzyl) complexes
;
_journal_issue                   47
_journal_name_full               'RSC Adv.'
_journal_page_first              29752
_journal_paper_doi               10.1039/C7RA04524G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C59 H72 Lu N5 O4'
_chemical_formula_weight         1090.18
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-04 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                103.838(2)
_cell_angle_beta                 104.826(2)
_cell_angle_gamma                112.459(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0131(13)
_cell_length_b                   16.0451(16)
_cell_length_c                   16.917(3)
_cell_measurement_reflns_used    8424
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.53
_cell_volume                     2922.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_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       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17493
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.483
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4760
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.430
_platon_squeeze_details
;
;
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0748P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8769
_reflns_number_total             10167
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra04524g2.cif
_cod_data_source_block           mo_70220ba
_cod_original_cell_volume        2922.6(6)
_cod_database_code               7228442
_shelx_shelxl_version_number     2014/7
_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   0.477
_shelx_estimated_absorpt_t_max   0.522
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 0.53224(2) 0.94969(2) 0.58439(2) 0.02381(8) Uani 1 1 d . .
O1 O 0.3824(3) 0.8015(2) 0.4824(2) 0.0385(8) Uani 1 1 d . .
O2 O 0.3887(3) 0.8996(2) 0.4111(2) 0.0340(8) Uani 1 1 d . .
O3 O 0.3852(3) 0.9881(2) 0.5880(2) 0.0350(8) Uani 1 1 d . .
O4 O 0.6372(3) 0.9333(2) 0.5013(2) 0.0325(7) Uani 1 1 d . .
N1 N 0.6837(3) 1.0002(3) 0.7201(2) 0.0281(8) Uani 1 1 d . .
N2 N 0.5246(3) 0.8561(3) 0.6679(2) 0.0270(8) Uani 1 1 d . .
N3 N 0.6873(4) 0.8975(3) 0.8032(3) 0.0380(10) Uani 1 1 d . .
N4 N 0.2423(6) 0.5453(4) 0.2288(4) 0.0686(16) Uani 1 1 d . .
N5 N 0.6498(5) 0.7435(4) 0.2811(3) 0.0571(13) Uani 1 1 d . .
C1 C 0.6326(4) 0.9171(3) 0.7328(3) 0.0263(9) Uani 1 1 d . .
C2 C 0.7720(4) 1.0950(3) 0.7867(3) 0.0315(10) Uani 1 1 d . .
C3 C 0.8807(5) 1.1436(4) 0.7789(3) 0.0404(12) Uani 1 1 d . .
C4 C 0.9633(6) 1.2373(4) 0.8402(4) 0.0588(17) Uani 1 1 d . .
H4 H 1.0366 1.2702 0.8357 0.071 Uiso 1 1 calc R U
C5 C 0.9377(7) 1.2818(5) 0.9073(5) 0.070(2) Uani 1 1 d . .
H5 H 0.9934 1.3445 0.9477 0.084 Uiso 1 1 calc R U
C6 C 0.8304(7) 1.2336(4) 0.9145(4) 0.0560(17) Uani 1 1 d . .
H6 H 0.8139 1.2643 0.9600 0.067 Uiso 1 1 calc R U
C7 C 0.7454(5) 1.1397(4) 0.8553(3) 0.0407(13) Uani 1 1 d . .
C8 C 0.9157(5) 1.0986(4) 0.7069(4) 0.0439(13) Uani 1 1 d . .
H8 H 0.8531 1.0309 0.6728 0.053 Uiso 1 1 calc R U
C9 C 1.0372(5) 1.0996(5) 0.7460(5) 0.070(2) Uani 1 1 d . .
H9A H 1.0973 1.1645 0.7857 0.104 Uiso 1 1 calc R U
H9B H 1.0612 1.0784 0.6992 0.104 Uiso 1 1 calc R U
H9C H 1.0286 1.0566 0.7776 0.104 Uiso 1 1 calc R U
C10 C 0.9250(6) 1.1542(5) 0.6438(5) 0.0612(17) Uani 1 1 d . .
H10A H 0.8457 1.1400 0.6077 0.092 Uiso 1 1 calc R U
H10B H 0.9630 1.1342 0.6068 0.092 Uiso 1 1 calc R U
H10C H 0.9722 1.2229 0.6777 0.092 Uiso 1 1 calc R U
C11 C 0.6261(6) 1.0914(5) 0.8643(4) 0.0508(15) Uani 1 1 d . .
H11 H 0.5939 1.0209 0.8365 0.061 Uiso 1 1 calc R U
C12 C 0.6338(7) 1.1140(6) 0.9596(4) 0.072(2) Uani 1 1 d . .
H12A H 0.6695 1.1832 0.9899 0.107 Uiso 1 1 calc R U
H12B H 0.6825 1.0899 0.9893 0.107 Uiso 1 1 calc R U
H12C H 0.5543 1.0832 0.9594 0.107 Uiso 1 1 calc R U
C13 C 0.5357(7) 1.1184(7) 0.8135(5) 0.079(2) Uani 1 1 d . .
H13A H 0.5640 1.1871 0.8398 0.119 Uiso 1 1 calc R U
H13B H 0.4586 1.0835 0.8157 0.119 Uiso 1 1 calc R U
H13C H 0.5281 1.1014 0.7531 0.119 Uiso 1 1 calc R U
C14 C 0.4456(4) 0.7562(3) 0.6493(3) 0.0286(10) Uani 1 1 d . .
C15 C 0.3419(5) 0.7356(4) 0.6661(4) 0.0402(12) Uani 1 1 d . .
C16 C 0.2637(6) 0.6381(5) 0.6471(4) 0.0583(16) Uani 1 1 d . .
H16 H 0.1937 0.6231 0.6583 0.070 Uiso 1 1 calc R U
C17 C 0.2869(7) 0.5642(5) 0.6126(5) 0.0652(18) Uani 1 1 d . .
H17 H 0.2352 0.5002 0.6026 0.078 Uiso 1 1 calc R U
C18 C 0.3885(6) 0.5860(4) 0.5929(4) 0.0571(16) Uani 1 1 d . .
H18 H 0.4031 0.5357 0.5678 0.069 Uiso 1 1 calc R U
C19 C 0.4698(5) 0.6815(4) 0.6097(4) 0.0412(12) Uani 1 1 d . .
C20 C 0.3124(5) 0.8150(4) 0.7057(4) 0.0515(14) Uani 1 1 d . .
H20 H 0.3784 0.8771 0.7148 0.062 Uiso 1 1 calc R U
C21 C 0.3088(10) 0.8204(7) 0.7965(6) 0.101(3) Uani 1 1 d . .
H21A H 0.2942 0.8734 0.8207 0.151 Uiso 1 1 calc R U
H21B H 0.3845 0.8307 0.8352 0.151 Uiso 1 1 calc R U
H21C H 0.2452 0.7605 0.7906 0.151 Uiso 1 1 calc R U
C22 C 0.1987(7) 0.8060(6) 0.6448(6) 0.081(2) Uani 1 1 d . .
H22A H 0.2137 0.8265 0.5982 0.122 Uiso 1 1 calc R U
H22B H 0.1730 0.8463 0.6773 0.122 Uiso 1 1 calc R U
H22C H 0.1369 0.7394 0.6200 0.122 Uiso 1 1 calc R U
C23 C 0.5751(6) 0.6991(4) 0.5832(5) 0.0545(15) Uani 1 1 d . .
H23 H 0.6294 0.7695 0.6102 0.065 Uiso 1 1 calc R U
C24 C 0.6485(8) 0.6498(6) 0.6148(6) 0.076(2) Uani 1 1 d . .
H24A H 0.6833 0.6757 0.6782 0.114 Uiso 1 1 calc R U
H24B H 0.7115 0.6619 0.5926 0.114 Uiso 1 1 calc R U
H24C H 0.5967 0.5809 0.5934 0.114 Uiso 1 1 calc R U
C25 C 0.5359(8) 0.6705(6) 0.4836(5) 0.080(2) Uani 1 1 d . .
H25A H 0.4909 0.6008 0.4551 0.120 Uiso 1 1 calc R U
H25B H 0.6059 0.6938 0.4694 0.120 Uiso 1 1 calc R U
H25C H 0.4862 0.6987 0.4637 0.120 Uiso 1 1 calc R U
C26 C 0.6249(6) 0.8073(5) 0.8172(4) 0.0570(16) Uani 1 1 d . .
H26A H 0.6481 0.7602 0.7909 0.068 Uiso 1 1 calc R U
H26B H 0.5388 0.7806 0.7861 0.068 Uiso 1 1 calc R U
C27 C 0.6503(6) 0.8194(5) 0.9131(4) 0.0483(14) Uani 1 1 d . .
C28 C 0.6595(8) 0.8979(7) 0.9723(5) 0.092(3) Uani 1 1 d . .
H28 H 0.6511 0.9462 0.9544 0.111 Uiso 1 1 calc R U
C29 C 0.6814(10) 0.9072(9) 1.0598(6) 0.109(3) Uani 1 1 d . .
H29 H 0.6893 0.9619 1.1007 0.130 Uiso 1 1 calc R U
C30 C 0.6916(9) 0.8318(10) 1.0851(6) 0.105(4) Uani 1 1 d . .
H30 H 0.7020 0.8357 1.1426 0.126 Uiso 1 1 calc R U
C31 C 0.6864(9) 0.7527(9) 1.0262(7) 0.105(3) Uani 1 1 d . .
H31 H 0.6957 0.7043 1.0436 0.126 Uiso 1 1 calc R U
C32 C 0.6664(9) 0.7476(9) 0.9387(6) 0.104(3) Uani 1 1 d . .
H32 H 0.6639 0.6957 0.8978 0.124 Uiso 1 1 calc R U
C33 C 0.8170(5) 0.9516(4) 0.8541(4) 0.0494(15) Uani 1 1 d . .
H33A H 0.8310 0.9816 0.9155 0.059 Uiso 1 1 calc R U
H33B H 0.8511 1.0037 0.8339 0.059 Uiso 1 1 calc R U
C34 C 0.8836(5) 0.8934(4) 0.8490(4) 0.0485(14) Uani 1 1 d . .
C35 C 0.9040(7) 0.8612(5) 0.7748(5) 0.0682(19) Uani 1 1 d . .
H35 H 0.8738 0.8744 0.7259 0.082 Uiso 1 1 calc R U
C36 C 0.9681(7) 0.8097(6) 0.7704(7) 0.094(3) Uani 1 1 d . .
H36 H 0.9765 0.7849 0.7182 0.112 Uiso 1 1 calc R U
C37 C 1.0194(7) 0.7961(6) 0.8450(7) 0.081(3) Uani 1 1 d . .
H37 H 1.0675 0.7657 0.8448 0.098 Uiso 1 1 calc R U
C38 C 0.9995(7) 0.8269(6) 0.9180(7) 0.086(3) Uani 1 1 d . .
H38 H 1.0310 0.8144 0.9670 0.103 Uiso 1 1 calc R U
C39 C 0.9337(6) 0.8766(5) 0.9220(4) 0.0596(17) Uani 1 1 d . .
H39 H 0.9231 0.8987 0.9738 0.072 Uiso 1 1 calc R U
C40 C 0.3497(4) 0.8142(3) 0.4126(3) 0.0318(10) Uani 1 1 d . .
C41 C 0.2634(5) 0.7283(3) 0.3273(3) 0.0364(11) Uani 1 1 d . .
H41A H 0.2068 0.7451 0.2944 0.044 Uiso 1 1 calc R U
H41B H 0.3089 0.7170 0.2924 0.044 Uiso 1 1 calc R U
C42 C 0.1934(5) 0.6351(4) 0.3372(3) 0.0420(13) Uani 1 1 d . .
C43 C 0.1879(6) 0.5475(4) 0.2911(4) 0.0528(15) Uani 1 1 d . .
C44 C 0.1324(7) 0.4653(5) 0.3086(6) 0.079(2) Uani 1 1 d . .
H44 H 0.1316 0.4078 0.2795 0.094 Uiso 1 1 calc R U
C45 C 0.0793(8) 0.4679(6) 0.3676(7) 0.100(3) Uani 1 1 d . .
H45 H 0.0448 0.4127 0.3801 0.120 Uiso 1 1 calc R U
C46 C 0.0754(7) 0.5533(6) 0.4106(5) 0.086(3) Uani 1 1 d . .
H46 H 0.0347 0.5546 0.4484 0.103 Uiso 1 1 calc R U
C47 C 0.1347(6) 0.6340(5) 0.3937(4) 0.0600(17) Uani 1 1 d . .
H47 H 0.1350 0.6913 0.4224 0.072 Uiso 1 1 calc R U
C48 C 0.1759(9) 0.5506(7) 0.1471(5) 0.108(3) Uani 1 1 d . .
H48A H 0.1057 0.4887 0.1113 0.162 Uiso 1 1 calc R U
H48B H 0.2269 0.5666 0.1151 0.162 Uiso 1 1 calc R U
H48C H 0.1516 0.5998 0.1616 0.162 Uiso 1 1 calc R U
C49 C 0.2824(10) 0.4708(6) 0.2124(8) 0.118(4) Uani 1 1 d . .
H49A H 0.3531 0.4890 0.2622 0.177 Uiso 1 1 calc R U
H49B H 0.3008 0.4656 0.1606 0.177 Uiso 1 1 calc R U
H49C H 0.2193 0.4091 0.2037 0.177 Uiso 1 1 calc R U
C50 C 0.6571(4) 0.9608(3) 0.4416(3) 0.0312(10) Uani 1 1 d . .
C51 C 0.7436(5) 0.9411(4) 0.4037(4) 0.0404(12) Uani 1 1 d . .
H51A H 0.8154 1.0027 0.4229 0.049 Uiso 1 1 calc R U
H51B H 0.7059 0.9175 0.3399 0.049 Uiso 1 1 calc R U
C52 C 0.7831(5) 0.8689(4) 0.4272(4) 0.0416(12) Uani 1 1 d . .
C53 C 0.7417(5) 0.7764(4) 0.3671(4) 0.0449(13) Uani 1 1 d . .
C54 C 0.7882(6) 0.7159(5) 0.3900(5) 0.0591(17) Uani 1 1 d . .
H54 H 0.7599 0.6534 0.3498 0.071 Uiso 1 1 calc R U
C55 C 0.8763(7) 0.7495(6) 0.4727(6) 0.073(2) Uani 1 1 d . .
H55 H 0.9096 0.7106 0.4874 0.087 Uiso 1 1 calc R U
C56 C 0.9151(6) 0.8407(6) 0.5335(5) 0.0656(18) Uani 1 1 d . .
H56 H 0.9710 0.8622 0.5904 0.079 Uiso 1 1 calc R U
C57 C 0.8695(6) 0.8999(5) 0.5086(4) 0.0527(15) Uani 1 1 d . .
H57 H 0.8988 0.9626 0.5486 0.063 Uiso 1 1 calc R U
C58 C 0.6420(8) 0.6632(6) 0.2132(5) 0.086(2) Uani 1 1 d . .
H58A H 0.7172 0.6830 0.2055 0.130 Uiso 1 1 calc R U
H58B H 0.5785 0.6453 0.1585 0.130 Uiso 1 1 calc R U
H58C H 0.6253 0.6084 0.2307 0.130 Uiso 1 1 calc R U
C59 C 0.5325(7) 0.7220(6) 0.2853(5) 0.077(2) Uani 1 1 d . .
H59A H 0.4910 0.6552 0.2786 0.115 Uiso 1 1 calc R U
H59B H 0.4860 0.7330 0.2387 0.115 Uiso 1 1 calc R U
H59C H 0.5433 0.7636 0.3413 0.115 Uiso 1 1 calc R U
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
O2 Lu1 O3 77.98(12) 2_676 .
O2 Lu1 O4 82.27(12) 2_676 .
O3 Lu1 O4 140.94(12) . .
O2 Lu1 O1 135.85(12) 2_676 .
O3 Lu1 O1 85.98(13) . .
O4 Lu1 O1 85.21(13) . .
O2 Lu1 N2 144.29(13) 2_676 .
O3 Lu1 N2 103.78(13) . .
O4 Lu1 N2 111.80(12) . .
O1 Lu1 N2 79.36(12) . .
O2 Lu1 N1 89.57(13) 2_676 .
O3 Lu1 N1 115.83(13) . .
O4 Lu1 N1 97.21(13) . .
O1 Lu1 N1 134.07(12) . .
N2 Lu1 N1 57.06(13) . .
O2 Lu1 O2 85.56(11) 2_676 .
O3 Lu1 O2 73.17(11) . .
O4 Lu1 O2 71.98(11) . .
O1 Lu1 O2 50.34(10) . .
N2 Lu1 O2 129.58(11) . .
N1 Lu1 O2 168.64(12) . .
O2 Lu1 C1 117.69(13) 2_676 .
O3 Lu1 C1 113.83(12) . .
O4 Lu1 C1 105.17(12) . .
O1 Lu1 C1 106.44(13) . .
N2 Lu1 C1 28.46(13) . .
N1 Lu1 C1 28.66(14) . .
O2 Lu1 C1 156.36(12) . .
O2 Lu1 C40 111.57(13) 2_676 .
O3 Lu1 C40 80.42(13) . .
O4 Lu1 C40 76.02(13) . .
O1 Lu1 C40 24.43(13) . .
N2 Lu1 C40 103.79(14) . .
N1 Lu1 C40 156.26(13) . .
O2 Lu1 C40 26.02(12) . .
C1 Lu1 C40 130.48(14) . .
O2 Lu1 Lu1 48.69(9) 2_676 2_676
O3 Lu1 Lu1 69.91(8) . 2_676
O4 Lu1 Lu1 71.70(8) . 2_676
O1 Lu1 Lu1 87.18(8) . 2_676
N2 Lu1 Lu1 165.61(9) . 2_676
N1 Lu1 Lu1 137.24(10) . 2_676
O2 Lu1 Lu1 36.87(6) . 2_676
C1 Lu1 Lu1 165.89(10) . 2_676
C40 Lu1 Lu1 62.88(10) . 2_676
C40 O1 Lu1 106.1(3) . .
C40 O2 Lu1 176.2(3) . 2_676
C40 O2 Lu1 82.1(3) . .
Lu1 O2 Lu1 94.44(11) 2_676 .
C50 O3 Lu1 136.9(3) 2_676 .
C50 O4 Lu1 135.7(3) . .
C1 N1 C2 127.1(4) . .
C1 N1 Lu1 95.2(3) . .
C2 N1 Lu1 133.1(3) . .
C1 N2 C14 129.5(4) . .
C1 N2 Lu1 96.9(3) . .
C14 N2 Lu1 132.2(3) . .
C1 N3 C33 121.6(4) . .
C1 N3 C26 122.0(4) . .
C33 N3 C26 114.7(4) . .
C43 N4 C48 113.7(6) . .
C43 N4 C49 116.2(7) . .
C48 N4 C49 113.0(7) . .
C53 N5 C59 111.8(5) . .
C53 N5 C58 114.7(6) . .
C59 N5 C58 111.2(6) . .
N2 C1 N1 110.6(4) . .
N2 C1 N3 125.3(4) . .
N1 C1 N3 124.0(4) . .
N2 C1 Lu1 54.7(2) . .
N1 C1 Lu1 56.1(2) . .
N3 C1 Lu1 175.3(3) . .
C3 C2 C7 120.5(5) . .
C3 C2 N1 118.9(4) . .
C7 C2 N1 120.5(5) . .
C4 C3 C2 119.0(6) . .
C4 C3 C8 117.9(6) . .
C2 C3 C8 123.1(5) . .
C5 C4 C3 120.8(7) . .
C6 C5 C4 119.9(6) . .
C5 C6 C7 121.4(6) . .
C6 C7 C2 118.3(6) . .
C6 C7 C11 119.1(6) . .
C2 C7 C11 122.5(5) . .
C3 C8 C9 111.7(5) . .
C3 C8 C10 110.5(5) . .
C9 C8 C10 108.8(5) . .
C7 C11 C12 114.8(5) . .
C7 C11 C13 110.1(6) . .
C12 C11 C13 109.5(5) . .
C15 C14 C19 121.6(5) . .
C15 C14 N2 117.7(4) . .
C19 C14 N2 120.6(4) . .
C14 C15 C16 117.9(5) . .
C14 C15 C20 122.3(5) . .
C16 C15 C20 119.8(5) . .
C17 C16 C15 122.1(6) . .
C16 C17 C18 118.9(6) . .
C17 C18 C19 121.9(6) . .
C18 C19 C14 117.4(5) . .
C18 C19 C23 118.8(5) . .
C14 C19 C23 123.7(5) . .
C22 C20 C15 112.7(6) . .
C22 C20 C21 111.3(6) . .
C15 C20 C21 112.0(5) . .
C19 C23 C24 114.7(6) . .
C19 C23 C25 111.1(6) . .
C24 C23 C25 109.8(5) . .
N3 C26 C27 114.9(5) . .
C28 C27 C32 120.8(7) . .
C28 C27 C26 121.5(6) . .
C32 C27 C26 117.7(6) . .
C27 C28 C29 120.7(9) . .
C28 C29 C30 118.7(9) . .
C31 C30 C29 121.3(9) . .
C30 C31 C32 117.8(10) . .
C31 C32 C27 120.6(10) . .
N3 C33 C34 115.7(5) . .
C35 C34 C39 117.9(6) . .
C35 C34 C33 121.6(6) . .
C39 C34 C33 120.4(6) . .
C34 C35 C36 122.0(8) . .
C37 C36 C35 118.7(8) . .
C38 C37 C36 119.7(7) . .
C37 C38 C39 121.7(8) . .
C34 C39 C38 119.9(7) . .
O1 C40 O2 121.0(4) . .
O1 C40 C41 120.5(4) . .
O2 C40 C41 118.6(4) . .
O1 C40 Lu1 49.5(2) . .
O2 C40 Lu1 71.9(3) . .
C41 C40 Lu1 167.7(3) . .
C42 C41 C40 115.4(4) . .
C47 C42 C43 117.8(6) . .
C47 C42 C41 120.5(5) . .
C43 C42 C41 121.7(5) . .
C44 C43 C42 119.9(7) . .
C44 C43 N4 121.1(6) . .
C42 C43 N4 119.0(5) . .
C45 C44 C43 120.5(7) . .
C44 C45 C46 121.1(7) . .
C47 C46 C45 116.6(8) . .
C46 C47 C42 123.9(7) . .
O4 C50 O3 123.8(4) . 2_676
O4 C50 C51 120.7(4) . .
O3 C50 C51 115.4(4) 2_676 .
C50 C51 C52 117.5(4) . .
C57 C52 C53 118.9(5) . .
C57 C52 C51 118.3(5) . .
C53 C52 C51 122.6(5) . .
C52 C53 C54 120.2(6) . .
C52 C53 N5 118.8(5) . .
C54 C53 N5 121.0(6) . .
C55 C54 C53 119.6(6) . .
C54 C55 C56 120.2(6) . .
C55 C56 C57 119.0(6) . .
C52 C57 C56 122.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O2 2.209(3) 2_676
Lu1 O3 2.234(3) .
Lu1 O4 2.234(3) .
Lu1 O1 2.281(3) .
Lu1 N2 2.288(4) .
Lu1 N1 2.320(4) .
Lu1 O2 2.766(3) .
Lu1 C1 2.784(4) .
Lu1 C40 2.883(5) .
Lu1 Lu1 3.6712(5) 2_676
O1 C40 1.241(6) .
O2 C40 1.277(6) .
O2 Lu1 2.209(3) 2_676
O3 C50 1.275(5) 2_676
O4 C50 1.241(6) .
N1 C1 1.341(6) .
N1 C2 1.444(6) .
N2 C1 1.336(6) .
N2 C14 1.435(6) .
N3 C1 1.395(6) .
N3 C33 1.457(7) .
N3 C26 1.474(7) .
N4 C43 1.413(9) .
N4 C48 1.471(11) .
N4 C49 1.474(9) .
N5 C53 1.444(8) .
N5 C59 1.455(9) .
N5 C58 1.457(8) .
C2 C3 1.389(7) .
C2 C7 1.407(7) .
C3 C4 1.393(8) .
C3 C8 1.526(8) .
C4 C5 1.378(10) .
C5 C6 1.367(11) .
C6 C7 1.391(8) .
C7 C11 1.514(9) .
C8 C9 1.541(8) .
C8 C10 1.546(8) .
C11 C12 1.533(8) .
C11 C13 1.536(9) .
C14 C15 1.383(7) .
C14 C19 1.413(7) .
C15 C16 1.402(8) .
C15 C20 1.521(8) .
C16 C17 1.368(9) .
C17 C18 1.381(9) .
C18 C19 1.395(8) .
C19 C23 1.496(8) .
C20 C22 1.502(9) .
C20 C21 1.531(10) .
C23 C24 1.530(9) .
C23 C25 1.523(10) .
C26 C27 1.519(8) .
C27 C28 1.349(10) .
C27 C32 1.392(11) .
C28 C29 1.393(11) .
C29 C30 1.418(14) .
C30 C31 1.380(14) .
C31 C32 1.413(11) .
C33 C34 1.500(8) .
C34 C35 1.372(9) .
C34 C39 1.380(8) .
C35 C36 1.383(10) .
C36 C37 1.377(13) .
C37 C38 1.344(12) .
C38 C39 1.377(10) .
C40 C41 1.510(7) .
C41 C42 1.499(7) .
C42 C47 1.368(9) .
C42 C43 1.400(8) .
C43 C44 1.384(9) .
C44 C45 1.352(12) .
C45 C46 1.417(12) .
C46 C47 1.371(9) .
C50 O3 1.275(5) 2_676
C50 C51 1.524(7) .
C51 C52 1.528(7) .
C52 C57 1.364(8) .
C52 C53 1.384(8) .
C53 C54 1.404(8) .
C54 C55 1.380(10) .
C55 C56 1.380(10) .
C56 C57 1.388(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 492 81 ' '
2 0.176 0.980 0.734 15 1 ' '
3 0.824 0.019 0.265 15 1 ' '
