#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/84/7028443.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_7028443
loop_
_publ_author_name
'Dubinina, Tatiana V.'
'Paramonova, Kseniya V.'
'Trashin, Stanislav A.'
'Borisova, Nataliya E.'
'Tomilova, Larisa G.'
'Zefirov, Nikolay S.'
_publ_section_title
;
 Novel near-IR absorbing phenyl-substituted phthalo- and naphthalocyanine
 complexes of lanthanide(iii): synthesis and spectral and electrochemical
 properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2799
_journal_page_last               2809
_journal_paper_doi               10.1039/c3dt52726c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C160 H96 Lu N16,0.5(H2 O), 100(C H4 O)'
_chemical_formula_sum            'C260 H497 Lu N16 O100.5'
_chemical_formula_weight         5630.68
_chemical_name_systematic
;
bis[2,3,9,10,16,17,23,24-octa-phenylphthalocyanine] lutetium
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   31.3930(10)
_cell_length_b                   31.3930(10)
_cell_length_c                   10.6224(7)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     10468.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            123312
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         0.917
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3570
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
The unit cell contains 100 methanol molecules which have been 
treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         3.656
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         13919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0501
_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)+(0.0695P)²+1.5741P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10732
_reflns_number_total             13919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt52726c.txt
_cod_data_source_block           p4-sr
_cod_original_cell_volume        10468.6(10)
_cod_original_formula_sum        'C260 H497 Lu N16 O100.50'
_cod_database_code               7028443
#BEGIN Tags that were not found in dictionaries:
_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           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -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
Lu1 Lu 0.7500 0.7500 -0.09364(2) 0.02871(7) Uani 1 4 d S T P
N1 N 0.78419(6) 0.80210(6) 0.0321(2) 0.0290(4) Uani 1 1 d . . .
N2 N 0.85529(6) 0.77175(6) 0.04998(19) 0.0255(4) Uani 1 1 d . . .
C1 C 0.82785(7) 0.80388(7) 0.0457(2) 0.0252(4) Uani 1 1 d . . .
C2 C 0.84126(7) 0.84843(7) 0.0598(2) 0.0259(5) Uani 1 1 d . . .
C3 C 0.88115(7) 0.86715(8) 0.0696(2) 0.0283(5) Uani 1 1 d . . .
H3A H 0.9063 0.8503 0.0680 0.034 Uiso 1 1 calc R U .
C4 C 0.88337(8) 0.91164(8) 0.0819(3) 0.0354(5) Uani 1 1 d . . .
C5 C 0.84568(8) 0.93641(8) 0.0799(3) 0.0357(6) Uani 1 1 d . . .
C6 C 0.80575(8) 0.91682(7) 0.0690(2) 0.0304(5) Uani 1 1 d . . .
H6A H 0.7804 0.9333 0.0674 0.037 Uiso 1 1 calc R U .
C7 C 0.80419(7) 0.87283(7) 0.0607(2) 0.0251(5) Uani 1 1 d . . .
C8 C 0.76860(7) 0.84286(7) 0.0464(2) 0.0239(4) Uani 1 1 d . . .
C9 C 0.92627(8) 0.93082(8) 0.1071(3) 0.0407(6) Uani 1 1 d . . .
C10 C 0.95923(10) 0.92513(10) 0.0225(4) 0.0551(8) Uani 1 1 d . . .
H10A H 0.9546 0.9093 -0.0524 0.066 Uiso 1 1 calc R U .
C11 C 0.99937(12) 0.94264(14) 0.0472(5) 0.0780(12) Uani 1 1 d . . .
H11A H 1.0218 0.9391 -0.0118 0.094 Uiso 1 1 calc R U .
C12 C 1.00634(13) 0.96504(13) 0.1568(5) 0.0854(14) Uani 1 1 d . . .
H12A H 1.0336 0.9771 0.1730 0.102 Uiso 1 1 calc R U .
C13 C 0.97364(12) 0.97008(11) 0.2438(5) 0.0723(12) Uani 1 1 d . . .
H13A H 0.9786 0.9845 0.3211 0.087 Uiso 1 1 calc R U .
C14 C 0.93370(10) 0.95368(10) 0.2160(3) 0.0525(8) Uani 1 1 d . . .
H14A H 0.9109 0.9583 0.2733 0.063 Uiso 1 1 calc R U .
C15 C 0.84713(9) 0.98399(9) 0.0864(3) 0.0476(7) Uani 1 1 d . . .
C16 C 0.87409(10) 1.00749(10) 0.0091(4) 0.0597(9) Uani 1 1 d . . .
H16A H 0.8928 0.9932 -0.0472 0.072 Uiso 1 1 calc R U .
C17 C 0.87399(12) 1.05210(11) 0.0133(5) 0.0758(13) Uani 1 1 d . . .
H17A H 0.8922 1.0679 -0.0406 0.091 Uiso 1 1 calc R U .
C18 C 0.84749(13) 1.07280(11) 0.0956(6) 0.0951(18) Uani 1 1 d . . .
H18A H 0.8480 1.1030 0.0995 0.114 Uiso 1 1 calc R U .
C19 C 0.82015(13) 1.05042(11) 0.1728(5) 0.0817(14) Uani 1 1 d . . .
H19A H 0.8017 1.0651 0.2288 0.098 Uiso 1 1 calc R U .
C20 C 0.81992(10) 1.00590(10) 0.1676(4) 0.0602(9) Uani 1 1 d . . .
H20A H 0.8010 0.9904 0.2202 0.072 Uiso 1 1 calc R U .
N1A N 0.73700(6) 0.81090(6) -0.21899(19) 0.0270(4) Uani 1 1 d . . .
N2A N 0.80838(6) 0.84019(6) -0.23665(18) 0.0272(4) Uani 1 1 d . . .
C1A C 0.76625(7) 0.84317(7) -0.2319(2) 0.0240(4) Uani 1 1 d . . .
C2A C 0.74411(7) 0.88398(7) -0.2467(2) 0.0281(5) Uani 1 1 d . . .
C3A C 0.75847(8) 0.92586(8) -0.2569(2) 0.0327(5) Uani 1 1 d . . .
H3AA H 0.7881 0.9321 -0.2563 0.039 Uiso 1 1 calc R U .
C4A C 0.72844(8) 0.95855(8) -0.2680(3) 0.0359(6) Uani 1 1 d . . .
C5A C 0.68415(8) 0.94903(8) -0.2664(3) 0.0375(6) Uani 1 1 d . . .
C6A C 0.67044(8) 0.90671(8) -0.2568(2) 0.0334(5) Uani 1 1 d . . .
H6AA H 0.6409 0.9001 -0.2566 0.040 Uiso 1 1 calc R U .
C7A C 0.70058(7) 0.87471(7) -0.2474(2) 0.0292(5) Uani 1 1 d . . .
C8A C 0.69700(7) 0.82840(7) -0.2326(2) 0.0238(4) Uani 1 1 d . . .
C9A C 0.74442(9) 1.00274(8) -0.2865(3) 0.0462(7) Uani 1 1 d . . .
C10A C 0.77201(12) 1.02102(10) -0.2010(4) 0.0691(11) Uani 1 1 d . . .
H10B H 0.7811 1.0051 -0.1298 0.083 Uiso 1 1 calc R U .
C11A C 0.78663(15) 1.06242(13) -0.2175(6) 0.108(2) Uani 1 1 d . . .
H11B H 0.8050 1.0750 -0.1569 0.129 Uiso 1 1 calc R U .
C12A C 0.77437(17) 1.08496(14) -0.3222(8) 0.127(3) Uani 1 1 d . . .
H12B H 0.7841 1.1134 -0.3331 0.153 Uiso 1 1 calc R U .
C13A C 0.74794(16) 1.06674(14) -0.4126(6) 0.104(2) Uani 1 1 d . . .
H13B H 0.7406 1.0821 -0.4866 0.125 Uiso 1 1 calc R U .
C14A C 0.73244(12) 1.02580(11) -0.3930(4) 0.0658(10) Uani 1 1 d . . .
H14B H 0.7135 1.0134 -0.4525 0.079 Uiso 1 1 calc R U .
C15A C 0.65096(9) 0.98314(8) -0.2715(3) 0.0455(7) Uani 1 1 d . . .
C16A C 0.65308(11) 1.01878(10) -0.1950(4) 0.0587(9) Uani 1 1 d . . .
H16B H 0.6766 1.0229 -0.1429 0.070 Uiso 1 1 d R U .
C17A C 0.62120(13) 1.04923(11) -0.1979(5) 0.0800(13) Uani 1 1 d . . .
H17B H 0.6233 1.0737 -0.1455 0.096 Uiso 1 1 calc R U .
C18A C 0.58673(13) 1.04453(13) -0.2754(6) 0.0943(16) Uani 1 1 d . . .
H18B H 0.5648 1.0654 -0.2759 0.113 Uiso 1 1 calc R U .
C19A C 0.58394(13) 1.00928(13) -0.3529(5) 0.0849(13) Uani 1 1 d . . .
H19B H 0.5603 1.0061 -0.4081 0.102 Uiso 1 1 calc R U .
C20A C 0.61600(10) 0.97833(11) -0.3501(4) 0.0601(9) Uani 1 1 d . . .
H20B H 0.6138 0.9539 -0.4022 0.072 Uiso 1 1 calc R U .
O1 O 0.7500 0.7500 0.2245(7) 0.0394(16) Uiso 0.5 4 d S . P
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'
Lu Lu -0.4720 5.8584 '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'
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
N1A Lu1 N1A 71.52(5) 2_655 3_665
N1A Lu1 N1A 111.48(10) 2_655 4_565
N1A Lu1 N1A 71.52(5) 3_665 4_565
N1A Lu1 N1A 71.53(5) 2_655 .
N1A Lu1 N1A 111.48(10) 3_665 .
N1A Lu1 N1A 71.52(5) 4_565 .
N1A Lu1 N1 143.40(6) 2_655 .
N1A Lu1 N1 142.87(6) 3_665 .
N1A Lu1 N1 80.33(7) 4_565 .
N1A Lu1 N1 80.64(7) . .
N1A Lu1 N1 142.88(6) 2_655 4_565
N1A Lu1 N1 80.33(7) 3_665 4_565
N1A Lu1 N1 80.65(7) 4_565 4_565
N1A Lu1 N1 143.40(6) . 4_565
N1 Lu1 N1 71.47(5) . 4_565
N1A Lu1 N1 80.33(7) 2_655 3_665
N1A Lu1 N1 80.65(7) 3_665 3_665
N1A Lu1 N1 143.40(6) 4_565 3_665
N1A Lu1 N1 142.88(6) . 3_665
N1 Lu1 N1 111.36(10) . 3_665
N1 Lu1 N1 71.47(5) 4_565 3_665
N1A Lu1 N1 80.65(7) 2_655 2_655
N1A Lu1 N1 143.40(6) 3_665 2_655
N1A Lu1 N1 142.88(6) 4_565 2_655
N1A Lu1 N1 80.33(7) . 2_655
N1 Lu1 N1 71.47(5) . 2_655
N1 Lu1 N1 111.36(10) 4_565 2_655
N1 Lu1 N1 71.47(5) 3_665 2_655
C1 N1 C8 107.68(18) . .
C1 N1 Lu1 122.51(15) . .
C8 N1 Lu1 122.84(15) . .
C8 N2 C1 122.28(19) 4_565 .
N2 C1 N1 128.1(2) . .
N2 C1 C2 122.3(2) . .
N1 C1 C2 109.51(19) . .
C3 C2 C7 121.4(2) . .
C3 C2 C1 132.1(2) . .
C7 C2 C1 106.57(19) . .
C2 C3 C4 118.2(2) . .
C2 C3 H3A 120.9 . .
C4 C3 H3A 120.9 . .
C3 C4 C5 120.2(2) . .
C3 C4 C9 117.4(2) . .
C5 C4 C9 122.2(2) . .
C6 C5 C4 120.5(2) . .
C6 C5 C15 118.0(2) . .
C4 C5 C15 121.5(2) . .
C7 C6 C5 118.3(2) . .
C7 C6 H6A 120.8 . .
C5 C6 H6A 120.8 . .
C6 C7 C2 121.3(2) . .
C6 C7 C8 132.2(2) . .
C2 C7 C8 106.42(19) . .
N2 C8 N1 128.0(2) 2_655 .
N2 C8 C7 122.4(2) 2_655 .
N1 C8 C7 109.63(19) . .
C14 C9 C10 119.0(3) . .
C14 C9 C4 120.7(3) . .
C10 C9 C4 120.3(3) . .
C9 C10 C11 120.1(4) . .
C9 C10 H10A 119.9 . .
C11 C10 H10A 119.9 . .
C12 C11 C10 120.1(4) . .
C12 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C11 C12 C13 120.2(3) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C14 C13 C12 118.9(4) . .
C14 C13 H13A 120.5 . .
C12 C13 H13A 120.5 . .
C9 C14 C13 121.6(4) . .
C9 C14 H14A 119.2 . .
C13 C14 H14A 119.2 . .
C16 C15 C20 118.4(3) . .
C16 C15 C5 121.4(3) . .
C20 C15 C5 120.1(3) . .
C15 C16 C17 120.6(4) . .
C15 C16 H16A 119.7 . .
C17 C16 H16A 119.7 . .
C18 C17 C16 119.7(4) . .
C18 C17 H17A 120.1 . .
C16 C17 H17A 120.1 . .
C17 C18 C19 121.0(3) . .
C17 C18 H18A 119.5 . .
C19 C18 H18A 119.5 . .
C18 C19 C20 119.3(4) . .
C18 C19 H19A 120.4 . .
C20 C19 H19A 120.4 . .
C15 C20 C19 120.9(4) . .
C15 C20 H20A 119.6 . .
C19 C20 H20A 119.6 . .
C1A N1A C8A 107.73(18) . .
C1A N1A Lu1 122.46(14) . .
C8A N1A Lu1 122.59(15) . .
C1A N2A C8A 122.21(19) . 4_565
N2A C1A N1A 128.2(2) . .
N2A C1A C2A 122.0(2) . .
N1A C1A C2A 109.77(19) . .
C3A C2A C7A 120.8(2) . .
C3A C2A C1A 132.8(2) . .
C7A C2A C1A 106.38(19) . .
C2A C3A C4A 118.7(2) . .
C2A C3A H3AA 120.6 . .
C4A C3A H3AA 120.6 . .
C3A C4A C5A 120.2(2) . .
C3A C4A C9A 117.9(2) . .
C5A C4A C9A 121.8(2) . .
C6A C5A C4A 120.0(2) . .
C6A C5A C15A 117.9(2) . .
C4A C5A C15A 122.0(2) . .
C7A C6A C5A 118.9(2) . .
C7A C6A H6AA 120.5 . .
C5A C6A H6AA 120.5 . .
C6A C7A C2A 121.2(2) . .
C6A C7A C8A 132.5(2) . .
C2A C7A C8A 106.32(19) . .
N2A C8A N1A 128.1(2) 2_655 .
N2A C8A C7A 122.3(2) 2_655 .
N1A C8A C7A 109.66(19) . .
C10A C9A C14A 119.2(3) . .
C10A C9A C4A 120.8(3) . .
C14A C9A C4A 120.0(3) . .
C9A C10A C11A 120.8(4) . .
C9A C10A H10B 119.6 . .
C11A C10A H10B 119.6 . .
C12A C11A C10A 119.5(5) . .
C12A C11A H11B 120.3 . .
C10A C11A H11B 120.3 . .
C11A C12A C13A 120.9(4) . .
C11A C12A H12B 119.5 . .
C13A C12A H12B 119.5 . .
C14A C13A C12A 119.0(4) . .
C14A C13A H13B 120.5 . .
C12A C13A H13B 120.5 . .
C13A C14A C9A 120.5(4) . .
C13A C14A H14B 119.8 . .
C9A C14A H14B 119.8 . .
C16A C15A C20A 118.6(3) . .
C16A C15A C5A 121.6(3) . .
C20A C15A C5A 119.7(3) . .
C15A C16A C17A 120.7(4) . .
C15A C16A H16B 120.0 . .
C17A C16A H16B 119.3 . .
C18A C17A C16A 120.7(4) . .
C18A C17A H17B 119.6 . .
C16A C17A H17B 119.6 . .
C17A C18A C19A 119.7(3) . .
C17A C18A H18B 120.2 . .
C19A C18A H18B 120.2 . .
C18A C19A C20A 119.8(4) . .
C18A C19A H19B 120.1 . .
C20A C19A H19B 120.1 . .
C15A C20A C19A 120.4(4) . .
C15A C20A H20B 119.8 . .
C19A C20A H20B 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 N1A 2.3653(19) 2_655
Lu1 N1A 2.3653(19) 3_665
Lu1 N1A 2.3653(19) 4_565
Lu1 N1A 2.3653(19) .
Lu1 N1 2.369(2) .
Lu1 N1 2.369(2) 4_565
Lu1 N1 2.369(2) 3_665
Lu1 N1 2.369(2) 2_655
N1 C1 1.380(3) .
N1 C8 1.378(3) .
N2 C8 1.326(3) 4_565
N2 C1 1.327(3) .
C1 C2 1.468(3) .
C2 C3 1.387(3) .
C2 C7 1.393(3) .
C3 C4 1.404(3) .
C3 H3A 0.9500 .
C4 C5 1.416(4) .
C4 C9 1.499(3) .
C5 C6 1.401(3) .
C5 C15 1.496(3) .
C6 C7 1.385(3) .
C6 H6A 0.9500 .
C7 C8 1.469(3) .
C8 N2 1.326(3) 2_655
C9 C14 1.381(4) .
C9 C10 1.382(5) .
C10 C11 1.399(5) .
C10 H10A 0.9500 .
C11 C12 1.378(7) .
C11 H11A 0.9500 .
C12 C13 1.391(6) .
C12 H12A 0.9500 .
C13 C14 1.387(4) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C16 1.391(5) .
C15 C20 1.395(5) .
C16 C17 1.401(4) .
C16 H16A 0.9500 .
C17 C18 1.371(7) .
C17 H17A 0.9500 .
C18 C19 1.379(7) .
C18 H18A 0.9500 .
C19 C20 1.399(4) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
N1A C1A 1.374(3) .
N1A C8A 1.378(3) .
N2A C1A 1.327(3) .
N2A C8A 1.326(3) 4_565
C1A C2A 1.466(3) .
C2A C3A 1.394(3) .
C2A C7A 1.397(3) .
C3A C4A 1.399(3) .
C3A H3AA 0.9500 .
C4A C5A 1.422(4) .
C4A C9A 1.488(3) .
C5A C6A 1.400(3) .
C5A C15A 1.495(3) .
C6A C7A 1.384(3) .
C6A H6AA 0.9500 .
C7A C8A 1.467(3) .
C8A N2A 1.326(3) 2_655
C9A C10A 1.381(5) .
C9A C14A 1.394(5) .
C10A C11A 1.389(5) .
C10A H10B 0.9500 .
C11A C12A 1.373(8) .
C11A H11B 0.9500 .
C12A C13A 1.392(8) .
C12A H12B 0.9500 .
C13A C14A 1.390(5) .
C13A H13B 0.9500 .
C14A H14B 0.9500 .
C15A C16A 1.384(5) .
C15A C20A 1.387(5) .
C16A C17A 1.384(4) .
C16A H16B 0.9304 .
C17A C18A 1.368(7) .
C17A H17B 0.9500 .
C18A C19A 1.382(7) .
C18A H18B 0.9500 .
C19A C20A 1.399(5) .
C19A H19B 0.9500 .
C20A H20B 0.9500 .
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
C8 N2 C1 N1 -3.0(4) 4_565 .
C8 N2 C1 C2 175.0(2) 4_565 .
C8 N1 C1 N2 173.6(2) . .
Lu1 N1 C1 N2 -34.9(3) . .
C8 N1 C1 C2 -4.6(3) . .
Lu1 N1 C1 C2 146.85(16) . .
N2 C1 C2 C3 5.5(4) . .
N1 C1 C2 C3 -176.2(2) . .
N2 C1 C2 C7 -175.3(2) . .
N1 C1 C2 C7 3.1(3) . .
C7 C2 C3 C4 0.6(3) . .
C1 C2 C3 C4 179.8(2) . .
C2 C3 C4 C5 -2.1(4) . .
C2 C3 C4 C9 173.2(2) . .
C3 C4 C5 C6 1.7(4) . .
C9 C4 C5 C6 -173.3(3) . .
C3 C4 C5 C15 -177.0(3) . .
C9 C4 C5 C15 8.0(4) . .
C4 C5 C6 C7 0.2(4) . .
C15 C5 C6 C7 178.9(2) . .
C5 C6 C7 C2 -1.7(4) . .
C5 C6 C7 C8 -178.7(2) . .
C3 C2 C7 C6 1.3(3) . .
C1 C2 C7 C6 -178.0(2) . .
C3 C2 C7 C8 179.0(2) . .
C1 C2 C7 C8 -0.4(2) . .
C1 N1 C8 N2 -174.4(2) . 2_655
Lu1 N1 C8 N2 34.3(3) . 2_655
C1 N1 C8 C7 4.3(3) . .
Lu1 N1 C8 C7 -146.97(15) . .
C6 C7 C8 N2 -6.3(4) . 2_655
C2 C7 C8 N2 176.4(2) . 2_655
C6 C7 C8 N1 174.9(2) . .
C2 C7 C8 N1 -2.4(3) . .
C3 C4 C9 C14 -118.8(3) . .
C5 C4 C9 C14 56.4(4) . .
C3 C4 C9 C10 59.9(4) . .
C5 C4 C9 C10 -124.9(3) . .
C14 C9 C10 C11 -0.5(5) . .
C4 C9 C10 C11 -179.2(3) . .
C9 C10 C11 C12 1.0(6) . .
C10 C11 C12 C13 0.5(7) . .
C11 C12 C13 C14 -2.5(6) . .
C10 C9 C14 C13 -1.6(5) . .
C4 C9 C14 C13 177.1(3) . .
C12 C13 C14 C9 3.1(6) . .
C6 C5 C15 C16 -129.9(3) . .
C4 C5 C15 C16 48.7(4) . .
C6 C5 C15 C20 47.5(4) . .
C4 C5 C15 C20 -133.8(3) . .
C20 C15 C16 C17 0.3(5) . .
C5 C15 C16 C17 177.8(3) . .
C15 C16 C17 C18 0.9(6) . .
C16 C17 C18 C19 -1.4(7) . .
C17 C18 C19 C20 0.7(7) . .
C16 C15 C20 C19 -1.0(5) . .
C5 C15 C20 C19 -178.5(3) . .
C18 C19 C20 C15 0.5(6) . .
C8A N2A C1A N1A 2.0(4) 4_565 .
C8A N2A C1A C2A -174.9(2) 4_565 .
C8A N1A C1A N2A -173.5(2) . .
Lu1 N1A C1A N2A 35.6(3) . .
C8A N1A C1A C2A 3.7(3) . .
Lu1 N1A C1A C2A -147.14(16) . .
N2A C1A C2A C3A -6.1(4) . .
N1A C1A C2A C3A 176.5(3) . .
N2A C1A C2A C7A 175.0(2) . .
N1A C1A C2A C7A -2.4(3) . .
C7A C2A C3A C4A 0.0(4) . .
C1A C2A C3A C4A -178.8(3) . .
C2A C3A C4A C5A 1.1(4) . .
C2A C3A C4A C9A -176.4(3) . .
C3A C4A C5A C6A -1.5(4) . .
C9A C4A C5A C6A 175.9(3) . .
C3A C4A C5A C15A 176.9(3) . .
C9A C4A C5A C15A -5.7(4) . .
C4A C5A C6A C7A 0.7(4) . .
C15A C5A C6A C7A -177.7(3) . .
C5A C6A C7A C2A 0.4(4) . .
C5A C6A C7A C8A 178.0(3) . .
C3A C2A C7A C6A -0.8(4) . .
C1A C2A C7A C6A 178.3(2) . .
C3A C2A C7A C8A -178.9(2) . .
C1A C2A C7A C8A 0.2(3) . .
C1A N1A C8A N2A 174.4(2) . 2_655
Lu1 N1A C8A N2A -34.8(3) . 2_655
C1A N1A C8A C7A -3.6(3) . .
Lu1 N1A C8A C7A 147.22(16) . .
C6A C7A C8A N2A 6.2(4) . 2_655
C2A C7A C8A N2A -176.1(2) . 2_655
C6A C7A C8A N1A -175.7(3) . .
C2A C7A C8A N1A 2.1(3) . .
C3A C4A C9A C10A -57.1(4) . .
C5A C4A C9A C10A 125.4(3) . .
C3A C4A C9A C14A 121.3(3) . .
C5A C4A C9A C14A -56.2(4) . .
C14A C9A C10A C11A 2.3(6) . .
C4A C9A C10A C11A -179.4(4) . .
C9A C10A C11A C12A -1.8(8) . .
C10A C11A C12A C13A -0.8(10) . .
C11A C12A C13A C14A 2.8(10) . .
C12A C13A C14A C9A -2.3(8) . .
C10A C9A C14A C13A -0.2(6) . .
C4A C9A C14A C13A -178.6(4) . .
C6A C5A C15A C16A 130.9(3) . .
C4A C5A C15A C16A -47.5(4) . .
C6A C5A C15A C20A -45.9(4) . .
C4A C5A C15A C20A 135.7(3) . .
C20A C15A C16A C17A -0.7(5) . .
C5A C15A C16A C17A -177.6(3) . .
C15A C16A C17A C18A 0.7(7) . .
C16A C17A C18A C19A -0.9(8) . .
C17A C18A C19A C20A 1.1(8) . .
C16A C15A C20A C19A 1.0(5) . .
C5A C15A C20A C19A 177.9(4) . .
C18A C19A C20A C15A -1.2(7) . .
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 -0.014 0.108 0.553 5653 1929 ' '
