#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:08:46 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/55/7705517.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_7705517
loop_
_publ_author_name
'Guo, Zhifang'
'Blair, Victoria L.'
'Deacon, Glen B.'
'Junk, Peter C.'
_publ_section_title
;
 Widely contrasting outcomes from the use of
 tris(pentafluorophenyl)bismuth or pentafluorophenylsilver as oxidants in
 the reactions of lanthanoid metals with
 N,N'-diarylformamidines.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13588
_journal_page_last               13600
_journal_paper_doi               10.1039/d0dt03044a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '2(C35 H27 F8 I Lu N5 O), 3(C4 H8 O)'
_chemical_formula_sum            'C82 H78 F16 I2 Lu2 N10 O5'
_chemical_formula_weight         2191.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-09-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.598(5)
_cell_length_b                   20.753(4)
_cell_length_c                   17.735(4)
_cell_measurement_reflns_used    8091
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.376
_cell_measurement_theta_min      1.346
_cell_volume                     8133(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56724
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         1.346
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    3.268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.770
_exptl_transmission_factor_min   0.728
_refine_diff_density_max         1.044
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0388P)²+43.6611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7389
_reflns_number_total             8091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03044a2.cif
_cod_data_source_block           1_a_CCDC4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705503--7705523.cif.
;
_cod_database_code               7705517
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C30(H30A,H30B), C29(H29A,H29B), C28(H28A,H28B), C34(H34A,
 H34B), C33(H33A,H33B), C32(H32A,H32B), C31(H31A,H31B), C35(H35A,H35B),
 C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C7(H7), C10(H10), C23(H23), C00Z(H00Z), C16(H16), C011(H011),
 C15(H15), C11(H11), C014(H014), C24(H24), C25(H25), C017(H017), C12(H12),
 C17(H17), C01D(H01D), C4(H4), C2(H2), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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
Lu1 Lu 0.80911(2) 0.38687(2) 0.26756(2) 0.03034(6) Uani 1 1 d . . . . .
I1 I 0.90799(2) 0.29282(2) 0.38909(2) 0.03846(8) Uani 1 1 d . . . . .
F8 F 0.82123(14) 0.22880(12) 0.1413(2) 0.0490(7) Uani 1 1 d . . . . .
F4 F 0.63984(12) 0.43301(12) 0.09415(17) 0.0441(6) Uani 1 1 d . . . . .
F3 F 0.74301(13) 0.57105(12) 0.34758(18) 0.0464(6) Uani 1 1 d . . . . .
F7 F 0.92921(12) 0.41246(12) 0.15449(19) 0.0458(6) Uani 1 1 d . . . . .
O1 O 0.73858(14) 0.30611(13) 0.20223(18) 0.0367(7) Uani 1 1 d . . . . .
F6 F 0.68084(13) 0.42556(13) -0.05014(17) 0.0476(7) Uani 1 1 d . . . . .
F5 F 0.78986(13) 0.56948(12) 0.19351(18) 0.0483(7) Uani 1 1 d . . . . .
F2 F 0.85611(15) 0.48854(13) 0.52094(19) 0.0558(8) Uani 1 1 d . . . . .
F1 F 0.80268(18) 0.26937(13) 0.46267(19) 0.0661(10) Uani 1 1 d . . . . .
N2 N 0.73662(16) 0.45023(16) 0.2700(2) 0.0338(7) Uani 1 1 d . . . . .
N4 N 0.83548(17) 0.36007(16) 0.1637(2) 0.0345(8) Uani 1 1 d . . . . .
N1 N 0.79924(17) 0.39045(16) 0.3925(2) 0.0354(8) Uani 1 1 d . . . . .
N5 N 0.88602(16) 0.46977(15) 0.3380(2) 0.0322(7) Uani 1 1 d . . . . .
N3 N 0.77482(17) 0.44497(15) 0.1321(2) 0.0351(8) Uani 1 1 d . . . . .
C8 C 0.6926(2) 0.4983(2) 0.2246(3) 0.0368(9) Uani 1 1 d . . . . .
C18 C 0.6916(2) 0.4866(2) -0.0168(3) 0.0392(10) Uani 1 1 d . . . . .
C20 C 0.80471(19) 0.40874(19) 0.1085(3) 0.0347(9) Uani 1 1 d . . . . .
H20 H 0.804212 0.416847 0.056477 0.042 Uiso 1 1 calc R . . . .
C9 C 0.6951(2) 0.5589(2) 0.2610(3) 0.0397(10) Uani 1 1 d . . . . .
C19 C 0.73861(19) 0.49537(19) 0.0736(3) 0.0341(9) Uani 1 1 d . . . . .
C6 C 0.8282(2) 0.3784(2) 0.4863(3) 0.0395(10) Uani 1 1 d . . . . .
C21 C 0.8729(2) 0.32268(19) 0.1483(3) 0.0346(9) Uani 1 1 d . . . . .
C7 C 0.7573(2) 0.4355(2) 0.3553(3) 0.0367(9) Uani 1 1 d . . . . .
H7 H 0.743176 0.455745 0.386785 0.044 Uiso 1 1 calc R . . . .
C10 C 0.6535(2) 0.6071(2) 0.2146(4) 0.0467(11) Uani 1 1 d . . . . .
H10 H 0.657214 0.646422 0.242293 0.056 Uiso 1 1 calc R . . . .
C26 C 0.8673(2) 0.2558(2) 0.1400(3) 0.0375(9) Uani 1 1 d . . . . .
C22 C 0.91986(19) 0.34735(19) 0.1439(3) 0.0356(9) Uani 1 1 d . . . . .
C13 C 0.6442(2) 0.4902(2) 0.1349(3) 0.0401(10) Uani 1 1 d . . . . .
C1 C 0.8322(3) 0.3181(2) 0.5217(3) 0.0495(12) Uani 1 1 d . . . . .
C23 C 0.9576(2) 0.3111(2) 0.1321(3) 0.0400(10) Uani 1 1 d . . . . .
H23 H 0.988102 0.330489 0.129367 0.048 Uiso 1 1 calc R . . . .
C5 C 0.8584(2) 0.4272(2) 0.5515(3) 0.0454(11) Uani 1 1 d . . . . .
C27 C 0.7004(2) 0.2909(2) 0.1051(3) 0.0407(10) Uani 1 1 d . . . . .
H27A H 0.721787 0.299088 0.076195 0.049 Uiso 1 1 calc R . . . .
H27B H 0.663571 0.316450 0.075011 0.049 Uiso 1 1 calc R . . . .
C14 C 0.7461(2) 0.5586(2) 0.1052(3) 0.0401(10) Uani 1 1 d . . . . .
C30 C 0.7322(3) 0.2562(2) 0.2542(3) 0.0512(13) Uani 1 1 d . . . . .
H30A H 0.719659 0.274863 0.291395 0.061 Uiso 1 1 calc R . . . .
H30B H 0.770236 0.233757 0.293345 0.061 Uiso 1 1 calc R . . . .
C00Z C 0.8818(2) 0.5241(2) 0.3774(3) 0.0393(10) Uani 1 1 d . . . . .
H00Z H 0.848264 0.529362 0.380428 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6668(2) 0.5984(2) -0.0385(4) 0.0519(13) Uani 1 1 d . . . . .
H16 H 0.643474 0.632340 -0.076055 0.062 Uiso 1 1 calc R . . . .
C011 C 0.9367(2) 0.4643(2) 0.3393(3) 0.0402(10) Uani 1 1 d . . . . .
H011 H 0.941722 0.427412 0.314292 0.048 Uiso 1 1 calc R . . . .
C15 C 0.7122(2) 0.6104(2) 0.0514(4) 0.0492(12) Uani 1 1 d . . . . .
H15 H 0.719772 0.652004 0.074860 0.059 Uiso 1 1 calc R . . . .
C11 C 0.6062(2) 0.5961(2) 0.1262(4) 0.0482(11) Uani 1 1 d . . . . .
H11 H 0.577630 0.628213 0.094026 0.058 Uiso 1 1 calc R . . . .
C014 C 0.9821(2) 0.5106(2) 0.3759(3) 0.0437(11) Uani 1 1 d . . . . .
H014 H 1.016012 0.504784 0.373954 0.052 Uiso 1 1 calc R . . . .
C24 C 0.9498(2) 0.2445(2) 0.1241(3) 0.0412(10) Uani 1 1 d . . . . .
H24 H 0.975210 0.218906 0.116223 0.049 Uiso 1 1 calc R . . . .
C25 C 0.9039(2) 0.2167(2) 0.1278(3) 0.0431(10) Uani 1 1 d . . . . .
H25 H 0.897960 0.172328 0.122202 0.052 Uiso 1 1 calc R . . . .
C017 C 0.9766(2) 0.5646(2) 0.4147(3) 0.0499(12) Uani 1 1 d . . . . .
H017 H 1.007091 0.595475 0.441374 0.060 Uiso 1 1 calc R . . . .
O3 O 1.000000 -0.0217(3) 0.250000 0.104(3) Uani 1 2 d S T P . .
O2 O 0.5794(2) 0.2944(3) 0.2237(4) 0.115(2) Uani 1 1 d . . . . .
C12 C 0.6008(2) 0.5368(2) 0.0846(3) 0.0466(11) Uani 1 1 d . . . . .
H12 H 0.569047 0.529014 0.024942 0.056 Uiso 1 1 calc R . . . .
C29 C 0.6838(3) 0.2102(3) 0.1838(4) 0.0619(15) Uani 1 1 d . . . . .
H29A H 0.693099 0.165940 0.204848 0.074 Uiso 1 1 calc R . . . .
H29B H 0.644186 0.221153 0.170487 0.074 Uiso 1 1 calc R . . . .
C17 C 0.6557(2) 0.5366(2) -0.0730(3) 0.0474(11) Uani 1 1 d . . . . .
H17 H 0.624551 0.528646 -0.133037 0.057 Uiso 1 1 calc R . . . .
C01D C 0.9257(2) 0.5718(2) 0.4130(3) 0.0501(12) Uani 1 1 d . . . . .
H01D H 0.919971 0.609197 0.436107 0.060 Uiso 1 1 calc R . . . .
C28 C 0.6861(2) 0.2197(2) 0.1018(3) 0.0507(12) Uani 1 1 d . . . . .
H28A H 0.647597 0.209140 0.046499 0.061 Uiso 1 1 calc R . . . .
H28B H 0.717528 0.193348 0.105433 0.061 Uiso 1 1 calc R . . . .
C4 C 0.8899(3) 0.4173(3) 0.6435(3) 0.0571(14) Uani 1 1 d . . . . .
H4 H 0.908992 0.451252 0.684109 0.069 Uiso 1 1 calc R . . . .
C2 C 0.8631(3) 0.3054(3) 0.6134(4) 0.0605(15) Uani 1 1 d . . . . .
H2 H 0.864370 0.263874 0.634115 0.073 Uiso 1 1 calc R . . . .
C3 C 0.8922(3) 0.3554(3) 0.6739(3) 0.0627(15) Uani 1 1 d . . . . .
H3 H 0.913672 0.347383 0.735967 0.075 Uiso 1 1 calc R . . . .
C34 C 0.5882(3) 0.3538(3) 0.1931(4) 0.0769(19) Uani 1 1 d . . . . .
H34A H 0.624897 0.352846 0.193658 0.092 Uiso 1 1 calc R . . . .
H34B H 0.590818 0.389225 0.230866 0.092 Uiso 1 1 calc R . . . .
C33 C 0.5334(3) 0.3604(4) 0.0981(5) 0.081(2) Uani 1 1 d . . . . .
H33A H 0.538689 0.338070 0.054988 0.097 Uiso 1 1 calc R . . . .
H33B H 0.523998 0.405328 0.080494 0.097 Uiso 1 1 calc R . . . .
C32 C 0.4849(3) 0.3288(4) 0.1055(5) 0.084(2) Uani 1 1 d . . . . .
H32A H 0.473527 0.355424 0.138653 0.101 Uiso 1 1 calc R . . . .
H32B H 0.449187 0.318249 0.046360 0.101 Uiso 1 1 calc R . . . .
C31 C 0.5180(4) 0.2712(5) 0.1565(7) 0.133(4) Uani 1 1 d . . . . .
H31A H 0.518391 0.239256 0.116882 0.160 Uiso 1 1 calc R . . . .
H31B H 0.499869 0.252295 0.186018 0.160 Uiso 1 1 calc R . . . .
C35 C 0.9931(5) 0.0169(5) 0.3094(5) 0.108(3) Uani 1 1 d . . . . .
H35A H 0.956387 0.005451 0.305535 0.130 Uiso 1 1 calc R . . . .
H35B H 1.027319 0.011412 0.371571 0.130 Uiso 1 1 calc R . . . .
C36 C 0.9901(7) 0.0786(4) 0.2815(11) 0.170(6) Uani 1 1 d . . . . .
H36A H 1.016237 0.106112 0.333198 0.204 Uiso 1 1 calc R . . . .
H36B H 0.948977 0.094599 0.251050 0.204 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'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
O1 Lu1 I1 91.77(8) . . ?
O1 Lu1 N2 88.25(12) . . ?
O1 Lu1 N4 87.06(12) . . ?
O1 Lu1 N1 90.58(12) . . ?
O1 Lu1 N5 178.26(11) . . ?
O1 Lu1 N3 96.59(11) . . ?
O1 Lu1 C20 92.63(11) . . ?
O1 Lu1 C7 91.57(12) . . ?
N2 Lu1 I1 138.34(8) . . ?
N2 Lu1 N4 138.09(12) . . ?
N2 Lu1 N1 56.49(12) . . ?
N2 Lu1 N5 93.39(12) . . ?
N2 Lu1 N3 82.96(13) . . ?
N2 Lu1 C20 110.69(12) . . ?
N2 Lu1 C7 28.41(12) . . ?
N4 Lu1 I1 83.45(8) . . ?
N4 Lu1 N1 165.03(12) . . ?
N4 Lu1 N5 92.11(12) . . ?
N4 Lu1 C20 28.24(12) . . ?
N4 Lu1 C7 166.50(12) . . ?
N1 Lu1 I1 81.86(9) . . ?
N1 Lu1 N5 89.83(12) . . ?
N1 Lu1 C20 166.70(12) . . ?
N1 Lu1 C7 28.24(12) . . ?
N5 Lu1 I1 86.61(8) . . ?
N5 Lu1 C20 87.34(12) . . ?
N5 Lu1 C7 89.59(12) . . ?
N3 Lu1 I1 138.20(10) . . ?
N3 Lu1 N4 56.35(12) . . ?
N3 Lu1 N1 138.62(12) . . ?
N3 Lu1 N5 84.21(12) . . ?
N3 Lu1 C20 28.11(12) . . ?
N3 Lu1 C7 110.58(13) . . ?
C20 Lu1 I1 110.92(9) . . ?
C7 Lu1 I1 110.03(9) . . ?
C7 Lu1 C20 138.65(13) . . ?
C27 O1 Lu1 126.0(2) . . ?
C30 O1 Lu1 123.4(2) . . ?
C30 O1 C27 110.0(3) . . ?
C8 N2 Lu1 144.8(3) . . ?
C7 N2 Lu1 93.9(3) . . ?
C7 N2 C8 120.3(4) . . ?
C20 N4 Lu1 93.9(3) . . ?
C20 N4 C21 119.3(4) . . ?
C21 N4 Lu1 146.0(3) . . ?
C6 N1 Lu1 145.3(3) . . ?
C7 N1 Lu1 93.2(3) . . ?
C7 N1 C6 118.1(4) . . ?
C00Z N5 Lu1 124.4(3) . . ?
C011 N5 Lu1 120.1(3) . . ?
C011 N5 C00Z 115.5(4) . . ?
C20 N3 Lu1 94.1(2) . . ?
C20 N3 C19 118.3(3) . . ?
C19 N3 Lu1 147.5(3) . . ?
C9 C8 N2 124.4(4) . . ?
C13 C8 N2 121.1(4) . . ?
C13 C8 C9 114.3(4) . . ?
F6 C18 C19 117.4(4) . . ?
F6 C18 C17 119.4(4) . . ?
C17 C18 C19 123.2(4) . . ?
Lu1 C20 H20 178.3 . . ?
N4 C20 Lu1 57.9(2) . . ?
N4 C20 H20 122.2 . . ?
N3 C20 Lu1 57.8(2) . . ?
N3 C20 N4 115.6(4) . . ?
N3 C20 H20 122.2 . . ?
F3 C9 C8 117.3(4) . . ?
F3 C9 C10 118.5(4) . . ?
C10 C9 C8 124.2(4) . . ?
C18 C19 N3 124.0(4) . . ?
C18 C19 C14 114.9(4) . . ?
C14 C19 N3 121.0(4) . . ?
C1 C6 N1 123.5(4) . . ?
C1 C6 C5 114.6(4) . . ?
C5 C6 N1 121.9(4) . . ?
C26 C21 N4 121.6(4) . . ?
C22 C21 N4 124.3(4) . . ?
C22 C21 C26 114.1(4) . . ?
Lu1 C7 H7 173.3 . . ?
N2 C7 Lu1 57.7(2) . . ?
N2 C7 H7 122.1 . . ?
N1 C7 Lu1 58.5(2) . . ?
N1 C7 N2 115.7(4) . . ?
N1 C7 H7 122.1 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(4) . . ?
C11 C10 H10 120.5 . . ?
F8 C26 C21 117.0(4) . . ?
F8 C26 C25 118.9(4) . . ?
C25 C26 C21 124.1(4) . . ?
F7 C22 C21 117.1(4) . . ?
C23 C22 F7 118.3(4) . . ?
C23 C22 C21 124.6(4) . . ?
F4 C13 C8 117.6(4) . . ?
F4 C13 C12 118.2(4) . . ?
C12 C13 C8 124.2(4) . . ?
F1 C1 C6 117.5(4) . . ?
F1 C1 C2 118.7(5) . . ?
C2 C1 C6 123.7(5) . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(4) . . ?
C24 C23 H23 120.6 . . ?
F2 C5 C6 117.7(4) . . ?
F2 C5 C4 118.2(4) . . ?
C4 C5 C6 124.1(5) . . ?
O1 C27 H27A 110.9 . . ?
O1 C27 H27B 110.9 . . ?
O1 C27 C28 104.4(3) . . ?
H27A C27 H27B 108.9 . . ?
C28 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
F5 C14 C19 117.4(4) . . ?
F5 C14 C15 118.5(4) . . ?
C15 C14 C19 124.1(4) . . ?
O1 C30 H30A 110.6 . . ?
O1 C30 H30B 110.6 . . ?
O1 C30 C29 105.6(3) . . ?
H30A C30 H30B 108.8 . . ?
C29 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
N5 C00Z H00Z 118.8 . . ?
N5 C00Z C01D 122.3(5) . . ?
C01D C00Z H00Z 118.8 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.8(4) . . ?
N5 C011 H011 118.2 . . ?
N5 C011 C014 123.6(4) . . ?
C014 C011 H011 118.2 . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.9(5) . . ?
C16 C15 H15 121.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C011 C014 H014 120.2 . . ?
C017 C014 C011 119.7(5) . . ?
C017 C014 H014 120.2 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C014 C017 H017 121.1 . . ?
C01D C017 C014 117.9(5) . . ?
C01D C017 H017 121.1 . . ?
C35 O3 C35 110.9(9) 2_755 . ?
C34 O2 C31 108.7(5) . . ?
C13 C12 C11 118.0(4) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C30 C29 H29A 111.0 . . ?
C30 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
C28 C29 C30 103.8(4) . . ?
C28 C29 H29A 111.0 . . ?
C28 C29 H29B 111.0 . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C00Z C01D H01D 119.6 . . ?
C017 C01D C00Z 120.9(5) . . ?
C017 C01D H01D 119.6 . . ?
C27 C28 H28A 111.0 . . ?
C27 C28 H28B 111.0 . . ?
C29 C28 C27 103.6(4) . . ?
C29 C28 H28A 111.0 . . ?
C29 C28 H28B 111.0 . . ?
H28A C28 H28B 109.0 . . ?
C5 C4 H4 121.0 . . ?
C5 C4 C3 117.9(5) . . ?
C3 C4 H4 121.0 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3 119.6 . . ?
O2 C34 H34A 110.9 . . ?
O2 C34 H34B 110.9 . . ?
O2 C34 C33 104.1(5) . . ?
H34A C34 H34B 108.9 . . ?
C33 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
C34 C33 H33A 111.4 . . ?
C34 C33 H33B 111.4 . . ?
C34 C33 C32 101.9(6) . . ?
H33A C33 H33B 109.3 . . ?
C32 C33 H33A 111.4 . . ?
C32 C33 H33B 111.4 . . ?
C33 C32 H32A 111.9 . . ?
C33 C32 H32B 111.9 . . ?
H32A C32 H32B 109.6 . . ?
C31 C32 C33 99.2(6) . . ?
C31 C32 H32A 111.9 . . ?
C31 C32 H32B 111.9 . . ?
O2 C31 H31A 110.9 . . ?
O2 C31 H31B 110.9 . . ?
C32 C31 O2 104.4(7) . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
O3 C35 H35A 110.6 . . ?
O3 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 O3 105.6(7) . . ?
C36 C35 H35A 110.6 . . ?
C36 C35 H35B 110.6 . . ?
C35 C36 C36 107.6(5) . 2_755 ?
C35 C36 H36A 110.2 . . ?
C35 C36 H36B 110.2 . . ?
C36 C36 H36A 110.2 2_755 . ?
C36 C36 H36B 110.2 2_755 . ?
H36A C36 H36B 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 I1 3.0102(9) . ?
Lu1 O1 2.291(3) . ?
Lu1 N2 2.354(4) . ?
Lu1 N4 2.373(4) . ?
Lu1 N1 2.373(4) . ?
Lu1 N5 2.421(3) . ?
Lu1 N3 2.370(3) . ?
Lu1 C20 2.795(4) . ?
Lu1 C7 2.778(5) . ?
F8 C26 1.358(5) . ?
F4 C13 1.361(5) . ?
F3 C9 1.366(5) . ?
F7 C22 1.368(5) . ?
O1 C27 1.467(5) . ?
O1 C30 1.457(5) . ?
F6 C18 1.359(5) . ?
F5 C14 1.354(5) . ?
F2 C5 1.371(6) . ?
F1 C1 1.349(5) . ?
N2 C8 1.402(5) . ?
N2 C7 1.325(5) . ?
N4 C20 1.326(5) . ?
N4 C21 1.404(6) . ?
N1 C6 1.412(5) . ?
N1 C7 1.317(6) . ?
N5 C00Z 1.364(5) . ?
N5 C011 1.339(6) . ?
N3 C20 1.321(6) . ?
N3 C19 1.409(5) . ?
C8 C9 1.400(6) . ?
C8 C13 1.391(6) . ?
C18 C19 1.391(6) . ?
C18 C17 1.387(6) . ?
C20 H20 0.9300 . ?
C9 C10 1.373(6) . ?
C19 C14 1.396(6) . ?
C6 C1 1.378(7) . ?
C6 C5 1.406(6) . ?
C21 C26 1.394(6) . ?
C21 C22 1.392(6) . ?
C7 H7 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.376(7) . ?
C26 C25 1.375(7) . ?
C22 C23 1.361(7) . ?
C13 C12 1.385(6) . ?
C1 C2 1.379(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(6) . ?
C5 C4 1.374(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.519(6) . ?
C14 C15 1.387(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.530(7) . ?
C00Z H00Z 0.9300 . ?
C00Z C01D 1.386(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.385(8) . ?
C16 C17 1.380(8) . ?
C011 H011 0.9300 . ?
C011 C014 1.390(6) . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.400(7) . ?
C014 H014 0.9300 . ?
C014 C017 1.365(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(7) . ?
C25 H25 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01D 1.345(8) . ?
O3 C35 1.414(8) 2_755 ?
O3 C35 1.414(8) . ?
O2 C34 1.420(8) . ?
O2 C31 1.467(10) . ?
C12 H12 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.502(8) . ?
C17 H17 0.9300 . ?
C01D H01D 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.381(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(8) . ?
C3 H3 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.500(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.516(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.462(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.358(12) . ?
C36 C36 1.477(18) 2_755 ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
