#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/91/4329174.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_4329174
loop_
_publ_author_name
'Peihua Zhu'
'Xiuwen Zhang'
'Hailong Wang'
'Yuexing Zhang'
'Yongzhong Bian'
'Jianzhuang Jiang'
_publ_contact_author_address
; 
Department of Chemistry, University of
 Science and Technology Beijing, Beijing 
100083, China 
;
_publ_contact_author_name        'Jianzhuang Jiang'
_publ_section_title
;
 Ferrocene-Decorated (Phthalocyaninato)(Porphyrinato) Double- and
 Triple-Decker Rare Earth Complexes: Synthesis, Structure, and
 Electrochemical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5651
_journal_page_last               5659
_journal_paper_doi               10.1021/ic202613r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C75 H51 Cl3 Fe2 Lu N12 O'
_chemical_formula_weight         1529.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 101.4450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4185(3)
_cell_length_b                   18.8442(3)
_cell_length_c                   17.3971(2)
_cell_measurement_reflns_used    10703
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      63.80
_cell_measurement_theta_min      3.11
_cell_volume                     6239.47(16)
_computing_cell_refinement
;CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18946
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.50
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.262
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       block
_exptl_crystal_F_000             3044
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.984
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         9211
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0585
_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)+(0.1026P)²+31.3964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1781
_reflns_number_gt                7618
_reflns_number_total             9211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202613r_si_002_1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     '-P 2yc '
_cod_database_code               4329174
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_group
C1 C 0.6360(4) 0.1175(4) 0.2767(5) 0.0374(18) Uani 1 1 d . .
H1 H 0.6200 0.0698 0.2735 0.045 Uiso 1 1 calc R .
C2 C 0.5998(4) 0.1636(4) 0.2215(4) 0.0340(17) Uani 1 1 d . .
C3 C 0.5330(4) 0.1475(4) 0.1716(5) 0.0423(19) Uani 1 1 d . .
H3 H 0.5107 0.1024 0.1655 0.051 Uiso 1 1 calc R .
C4 C 0.5082(4) 0.2075(4) 0.1355(5) 0.0407(19) Uani 1 1 d . .
H4 H 0.4647 0.2131 0.0997 0.049 Uiso 1 1 calc R .
C5 C 0.5599(4) 0.2628(4) 0.1609(4) 0.0343(17) Uani 1 1 d . .
C6 C 0.5507(4) 0.3338(4) 0.1418(4) 0.0312(16) Uani 1 1 d . .
C7 C 0.5962(4) 0.3884(4) 0.1782(4) 0.0339(17) Uani 1 1 d . .
C8 C 0.5796(4) 0.4635(4) 0.1718(4) 0.0376(18) Uani 1 1 d . .
H8 H 0.5390 0.4847 0.1409 0.045 Uiso 1 1 calc R .
C9 C 0.6338(4) 0.4972(4) 0.2191(4) 0.0402(19) Uani 1 1 d . .
H9 H 0.6389 0.5470 0.2266 0.048 Uiso 1 1 calc R .
C10 C 0.6820(4) 0.4439(4) 0.2556(4) 0.0339(17) Uani 1 1 d . .
C11 C 0.7383(4) 0.4586(4) 0.3156(4) 0.0377(18) Uani 1 1 d . .
H11 H 0.7500 0.5073 0.3241 0.045 Uiso 1 1 calc R .
C12 C 0.7803(4) 0.4104(4) 0.3654(4) 0.0344(17) Uani 1 1 d . .
C13 C 0.8298(5) 0.4316(5) 0.4344(5) 0.048(2) Uani 1 1 d . .
H13 H 0.8430 0.4788 0.4499 0.058 Uiso 1 1 calc R .
C14 C 0.8539(5) 0.3721(5) 0.4730(5) 0.046(2) Uani 1 1 d . .
H14 H 0.8876 0.3693 0.5206 0.056 Uiso 1 1 calc R .
C15 C 0.8185(4) 0.3130(4) 0.4284(4) 0.0370(18) Uani 1 1 d . .
C16 C 0.8217(4) 0.2419(4) 0.4535(5) 0.0385(18) Uani 1 1 d . .
C17 C 0.7772(4) 0.1882(4) 0.4167(4) 0.0357(17) Uani 1 1 d . .
C18 C 0.7696(5) 0.1187(4) 0.4500(5) 0.043(2) Uani 1 1 d . .
H18 H 0.7959 0.1007 0.4979 0.052 Uiso 1 1 calc R .
C19 C 0.7184(4) 0.0845(4) 0.4005(5) 0.0401(18) Uani 1 1 d . .
H19 H 0.7021 0.0378 0.4067 0.048 Uiso 1 1 calc R .
C20 C 0.6927(4) 0.1323(4) 0.3360(4) 0.0341(17) Uani 1 1 d . .
C21 C 0.4846(4) 0.3612(4) 0.0908(4) 0.0371(18) Uani 1 1 d . .
C22 C 0.4806(4) 0.4084(4) 0.0262(5) 0.0399(18) Uani 1 1 d . .
H22 H 0.5177 0.4190 -0.0003 0.048 Uiso 1 1 d R .
C23 C 0.4111(4) 0.4376(5) 0.0077(5) 0.045(2) Uani 1 1 d . .
H23 H 0.3943 0.4717 -0.0318 0.054 Uiso 1 1 d R .
C24 C 0.3722(5) 0.4061(5) 0.0596(5) 0.048(2) Uani 1 1 d . .
H24 H 0.3242 0.4151 0.0603 0.058 Uiso 1 1 d R .
C25 C 0.4162(4) 0.3588(5) 0.1103(5) 0.044(2) Uani 1 1 d . .
H25 H 0.4028 0.3307 0.1503 0.053 Uiso 1 1 d R .
C26 C 0.4280(6) 0.2360(5) -0.0529(5) 0.055(2) Uani 1 1 d . .
H26 H 0.4693 0.2082 -0.0379 0.066 Uiso 1 1 d R .
C27 C 0.3669(5) 0.2309(5) -0.0214(5) 0.052(2) Uani 1 1 d . .
H27 H 0.3591 0.1986 0.0179 0.063 Uiso 1 1 d R .
C28 C 0.3184(5) 0.2831(5) -0.0598(6) 0.058(3) Uani 1 1 d . .
H28 H 0.2731 0.2924 -0.0492 0.069 Uiso 1 1 d R .
C29 C 0.3491(6) 0.3170(6) -0.1150(5) 0.060(3) Uani 1 1 d . .
H29 H 0.3278 0.3532 -0.1498 0.072 Uiso 1 1 d R .
C30 C 0.4166(6) 0.2896(6) -0.1110(5) 0.063(3) Uani 1 1 d . .
H30 H 0.4494 0.3046 -0.1416 0.075 Uiso 1 1 d R .
C31 C 0.8698(5) 0.2277(4) 0.5319(5) 0.0389(19) Uani 1 1 d . .
C32 C 0.8471(5) 0.2067(4) 0.6019(5) 0.043(2) Uani 1 1 d . .
H32 H 0.8016 0.1899 0.6048 0.052 Uiso 1 1 d R .
C33 C 0.9040(5) 0.2143(5) 0.6667(5) 0.050(2) Uani 1 1 d . .
H33 H 0.9035 0.2041 0.7201 0.060 Uiso 1 1 d R .
C34 C 0.9627(6) 0.2405(5) 0.6368(6) 0.058(3) Uani 1 1 d . .
H34 H 1.0078 0.2519 0.6670 0.070 Uiso 1 1 d R .
C35 C 0.9412(5) 0.2467(5) 0.5526(5) 0.050(2) Uani 1 1 d . .
H35 H 0.9703 0.2610 0.5176 0.060 Uiso 1 1 d R .
C36 C 0.9336(5) 0.0606(5) 0.5139(5) 0.054(2) Uani 1 1 d . .
H36 H 0.9131 0.0582 0.4596 0.064 Uiso 1 1 d R .
C37 C 1.0026(5) 0.0848(5) 0.5467(6) 0.054(2) Uani 1 1 d . .
H37 H 1.0359 0.1022 0.5180 0.065 Uiso 1 1 d R .
C38 C 1.0136(5) 0.0800(5) 0.6289(6) 0.054(2) Uani 1 1 d . .
H38 H 1.0552 0.0923 0.6653 0.065 Uiso 1 1 d R .
C39 C 0.9502(5) 0.0515(5) 0.6480(5) 0.051(2) Uani 1 1 d . .
H39 H 0.9426 0.0426 0.6995 0.061 Uiso 1 1 d R .
C40 C 0.9007(5) 0.0398(5) 0.5774(5) 0.049(2) Uani 1 1 d . .
H40 H 0.8545 0.0216 0.5732 0.059 Uiso 1 1 d R .
C41 C 0.6958(4) 0.3472(5) 0.0587(4) 0.0394(19) Uani 1 1 d . .
C42 C 0.6531(4) 0.3362(5) -0.0200(5) 0.046(2) Uani 1 1 d . .
C43 C 0.6325(5) 0.3818(6) -0.0838(5) 0.060(3) Uani 1 1 d . .
H43 H 0.6427 0.4312 -0.0799 0.072 Uiso 1 1 calc R .
C44 C 0.5968(6) 0.3519(7) -0.1528(6) 0.080(4) Uani 1 1 d . .
H44 H 0.5803 0.3814 -0.1968 0.096 Uiso 1 1 calc R .
C45 C 0.5846(7) 0.2784(7) -0.1588(6) 0.082(4) Uani 1 1 d . .
H45 H 0.5613 0.2593 -0.2076 0.099 Uiso 1 1 calc R .
C46 C 0.6056(6) 0.2323(6) -0.0947(5) 0.063(3) Uani 1 1 d . .
H46 H 0.5972 0.1826 -0.0990 0.076 Uiso 1 1 calc R .
C47 C 0.6390(5) 0.2634(5) -0.0254(5) 0.047(2) Uani 1 1 d . .
C48 C 0.6714(4) 0.2324(4) 0.0506(4) 0.0396(19) Uani 1 1 d . .
C49 C 0.7116(4) 0.1322(5) 0.1257(5) 0.0414(19) Uani 1 1 d . .
C50 C 0.7161(5) 0.0546(5) 0.1364(5) 0.047(2) Uani 1 1 d . .
C51 C 0.6787(6) -0.0012(6) 0.0945(6) 0.065(3) Uani 1 1 d . .
H51 H 0.6439 0.0066 0.0485 0.078 Uiso 1 1 calc R .
C52 C 0.6956(7) -0.0687(5) 0.1241(7) 0.075(3) Uani 1 1 d . .
H52 H 0.6712 -0.1083 0.0980 0.089 Uiso 1 1 calc R .
C53 C 0.7461(6) -0.0801(6) 0.1898(7) 0.071(3) Uani 1 1 d . .
H53 H 0.7549 -0.1273 0.2084 0.085 Uiso 1 1 calc R .
C54 C 0.7849(5) -0.0255(5) 0.2303(6) 0.056(2) Uani 1 1 d . .
H54 H 0.8211 -0.0338 0.2749 0.067 Uiso 1 1 calc R .
C55 C 0.7675(5) 0.0427(5) 0.2014(5) 0.046(2) Uani 1 1 d . .
C56 C 0.7965(5) 0.1120(4) 0.2283(5) 0.0394(19) Uani 1 1 d . .
C57 C 0.8854(4) 0.1807(4) 0.2978(4) 0.0385(18) Uani 1 1 d . .
C58 C 0.9608(4) 0.1848(5) 0.3372(4) 0.0393(18) Uani 1 1 d . .
C59 C 1.0115(5) 0.1332(5) 0.3602(5) 0.045(2) Uani 1 1 d . .
H59 H 1.0006 0.0840 0.3571 0.054 Uiso 1 1 calc R .
C60 C 1.0790(4) 0.1575(5) 0.3881(5) 0.049(2) Uani 1 1 d . .
H60 H 1.1155 0.1238 0.4039 0.058 Uiso 1 1 calc R .
C61 C 1.0955(5) 0.2290(5) 0.3937(5) 0.049(2) Uani 1 1 d . .
H61 H 1.1425 0.2433 0.4143 0.059 Uiso 1 1 calc R .
C62 C 1.0455(4) 0.2791(5) 0.3703(5) 0.044(2) Uani 1 1 d . .
H62 H 1.0567 0.3282 0.3731 0.052 Uiso 1 1 calc R .
C63 C 0.9770(4) 0.2557(5) 0.3419(5) 0.0393(18) Uani 1 1 d . .
C64 C 0.9118(4) 0.2936(4) 0.3041(4) 0.0363(18) Uani 1 1 d . .
C65 C 0.8625(4) 0.3958(4) 0.2410(4) 0.0348(17) Uani 1 1 d . .
C66 C 0.8668(4) 0.4711(4) 0.2236(5) 0.0389(18) Uani 1 1 d . .
C67 C 0.9121(5) 0.5239(5) 0.2574(5) 0.049(2) Uani 1 1 d . .
H67 H 0.9505 0.5142 0.2992 0.059 Uiso 1 1 calc R .
C68 C 0.8990(5) 0.5924(5) 0.2273(6) 0.056(2) Uani 1 1 d . .
H68 H 0.9292 0.6299 0.2495 0.067 Uiso 1 1 calc R .
C69 C 0.8435(5) 0.6072(5) 0.1662(5) 0.053(2) Uani 1 1 d . .
H69 H 0.8356 0.6545 0.1478 0.064 Uiso 1 1 calc R .
C70 C 0.7990(5) 0.5528(5) 0.1315(5) 0.047(2) Uani 1 1 d . .
H70 H 0.7613 0.5621 0.0888 0.057 Uiso 1 1 calc R .
C71 C 0.8116(4) 0.4849(4) 0.1616(4) 0.0387(18) Uani 1 1 d . .
C72 C 0.7750(4) 0.4178(4) 0.1430(4) 0.0380(18) Uani 1 1 d . .
Lu1 Lu 0.734819(19) 0.276127(19) 0.24187(2) 0.03012(16) Uani 1 1 d . .
Fe1 Fe 0.40789(7) 0.33042(7) -0.00519(7) 0.0411(3) Uani 1 1 d . .
Fe2 Fe 0.93029(7) 0.14475(7) 0.58855(7) 0.0423(3) Uani 1 1 d . .
N1 N 0.6164(3) 0.2335(3) 0.2128(3) 0.0315(14) Uani 1 1 d . .
N2 N 0.6597(3) 0.3781(3) 0.2287(3) 0.0346(14) Uani 1 1 d . .
N3 N 0.7749(3) 0.3388(3) 0.3614(3) 0.0348(14) Uani 1 1 d . .
N4 N 0.7299(3) 0.1950(3) 0.3463(3) 0.0325(14) Uani 1 1 d . .
N5 N 0.7041(3) 0.2849(3) 0.0994(4) 0.0351(15) Uani 1 1 d . .
N6 N 0.6711(4) 0.1632(4) 0.0639(4) 0.0445(17) Uani 1 1 d . .
N7 N 0.7575(3) 0.1650(3) 0.1839(4) 0.0370(15) Uani 1 1 d . .
N8 N 0.8544(3) 0.1178(4) 0.2805(4) 0.0392(15) Uani 1 1 d . .
N9 N 0.8585(3) 0.2457(3) 0.2793(4) 0.0340(14) Uani 1 1 d . .
N10 N 0.9126(3) 0.3626(4) 0.2927(4) 0.0395(15) Uani 1 1 d . .
N11 N 0.8051(3) 0.3662(3) 0.1943(3) 0.0329(14) Uani 1 1 d . .
N12 N 0.7244(3) 0.4107(4) 0.0802(4) 0.0381(15) Uani 1 1 d . .
C75 C 0.9831(8) 0.5326(8) 0.5202(10) 0.050(4) Uani 0.60(3) 1 d PDU .
C74 C 0.9353(6) 0.5270(7) 0.5799(7) 0.034(4) Uani 0.60(3) 1 d PDU .
O1 O 0.9660(12) 0.5832(12) 0.4598(10) 0.108(6) Uani 0.60(3) 1 d PDU .
C75A C 0.9790(10) 0.5463(11) 0.4806(15) 0.042(6) Uani 0.40(3) 1 d PDU 2
C74A C 0.972(2) 0.511(2) 0.5568(18) 0.105(12) Uani 0.40(3) 1 d PDU 2
O1A O 0.9337(10) 0.6054(9) 0.4654(10) 0.059(6) Uani 0.40(3) 1 d PDU 2
Cl1 Cl 1.1739(7) 0.1824(7) 0.6033(5) 0.504(15) Uani 1 1 d D .
C73 C 1.2076(10) 0.2643(6) 0.6262(9) 0.248(19) Uani 1 1 d D .
H73 H 1.2503 0.2636 0.6022 0.297 Uiso 1 1 calc R .
Cl3 Cl 1.2430(4) 0.2785(4) 0.7215(4) 0.198(3) Uani 1 1 d D .
Cl2 Cl 1.1630(6) 0.3354(6) 0.5807(6) 0.298(6) Uani 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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -6.6179 4.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C20 C1 C2 128.0(7) . .
C20 C1 H1 116.0 . .
C2 C1 H1 116.0 . .
N1 C2 C1 125.6(7) . .
N1 C2 C3 109.7(7) . .
C1 C2 C3 124.1(7) . .
C4 C3 C2 107.6(7) . .
C4 C3 H3 126.2 . .
C2 C3 H3 126.2 . .
C3 C4 C5 107.5(7) . .
C3 C4 H4 126.3 . .
C5 C4 H4 126.3 . .
C6 C5 N1 126.0(7) . .
C6 C5 C4 124.9(7) . .
N1 C5 C4 108.8(7) . .
C5 C6 C7 123.7(7) . .
C5 C6 C21 122.0(7) . .
C7 C6 C21 113.5(7) . .
N2 C7 C6 125.5(7) . .
N2 C7 C8 110.1(7) . .
C6 C7 C8 124.2(7) . .
C9 C8 C7 106.0(7) . .
C9 C8 H8 127.0 . .
C7 C8 H8 127.0 . .
C8 C9 C10 107.4(7) . .
C8 C9 H9 126.3 . .
C10 C9 H9 126.3 . .
N2 C10 C11 126.2(7) . .
N2 C10 C9 110.5(6) . .
C11 C10 C9 122.9(7) . .
C10 C11 C12 127.8(7) . .
C10 C11 H11 116.1 . .
C12 C11 H11 116.1 . .
N3 C12 C11 125.9(7) . .
N3 C12 C13 110.5(7) . .
C11 C12 C13 123.2(7) . .
C14 C13 C12 107.2(8) . .
C14 C13 H13 126.4 . .
C12 C13 H13 126.4 . .
C13 C14 C15 107.0(7) . .
C13 C14 H14 126.5 . .
C15 C14 H14 126.5 . .
N3 C15 C16 125.3(7) . .
N3 C15 C14 109.0(7) . .
C16 C15 C14 125.3(7) . .
C17 C16 C15 124.1(7) . .
C17 C16 C31 119.9(7) . .
C15 C16 C31 115.3(7) . .
N4 C17 C16 125.4(7) . .
N4 C17 C18 109.5(7) . .
C16 C17 C18 124.9(7) . .
C19 C18 C17 107.4(7) . .
C19 C18 H18 126.3 . .
C17 C18 H18 126.3 . .
C18 C19 C20 107.3(7) . .
C18 C19 H19 126.4 . .
C20 C19 H19 126.4 . .
C1 C20 N4 126.2(7) . .
C1 C20 C19 123.8(7) . .
N4 C20 C19 109.9(6) . .
C22 C21 C25 107.3(7) . .
C22 C21 C6 126.0(7) . .
C25 C21 C6 125.0(7) . .
C22 C21 Fe1 67.9(4) . .
C25 C21 Fe1 68.5(4) . .
C6 C21 Fe1 140.3(6) . .
C21 C22 C23 108.6(7) . .
C21 C22 Fe1 71.8(4) . .
C23 C22 Fe1 69.2(5) . .
C21 C22 H22 125.9 . .
C23 C22 H22 125.4 . .
Fe1 C22 H22 125.0 . .
C24 C23 C22 107.0(7) . .
C24 C23 Fe1 69.2(5) . .
C22 C23 Fe1 69.5(5) . .
C24 C23 H23 126.4 . .
C22 C23 H23 126.6 . .
Fe1 C23 H23 126.4 . .
C25 C24 C23 109.2(8) . .
C25 C24 Fe1 70.9(5) . .
C23 C24 Fe1 69.9(5) . .
C25 C24 H24 125.3 . .
C23 C24 H24 125.5 . .
Fe1 C24 H24 125.4 . .
C24 C25 C21 107.8(7) . .
C24 C25 Fe1 68.5(5) . .
C21 C25 Fe1 71.0(5) . .
C24 C25 H25 126.0 . .
C21 C25 H25 126.1 . .
Fe1 C25 H25 126.2 . .
C27 C26 C30 107.7(10) . .
C27 C26 Fe1 69.8(6) . .
C30 C26 Fe1 69.6(6) . .
C27 C26 H26 126.0 . .
C30 C26 H26 126.3 . .
Fe1 C26 H26 126.1 . .
C26 C27 C28 107.4(8) . .
C26 C27 Fe1 69.8(5) . .
C28 C27 Fe1 68.6(5) . .
C26 C27 H27 126.4 . .
C28 C27 H27 126.2 . .
Fe1 C27 H27 127.2 . .
C29 C28 C27 107.9(10) . .
C29 C28 Fe1 70.9(5) . .
C27 C28 Fe1 70.0(5) . .
C29 C28 H28 126.3 . .
C27 C28 H28 125.8 . .
Fe1 C28 H28 124.8 . .
C28 C29 C30 108.9(9) . .
C28 C29 Fe1 69.2(5) . .
C30 C29 Fe1 69.7(5) . .
C28 C29 H29 125.5 . .
C30 C29 H29 125.6 . .
Fe1 C29 H29 126.9 . .
C29 C30 C26 108.1(9) . .
C29 C30 Fe1 70.1(6) . .
C26 C30 Fe1 69.7(5) . .
C29 C30 H30 126.1 . .
C26 C30 H30 125.8 . .
Fe1 C30 H30 125.4 . .
C35 C31 C32 107.8(7) . .
C35 C31 C16 125.8(8) . .
C32 C31 C16 125.2(8) . .
C35 C31 Fe2 68.6(5) . .
C32 C31 Fe2 68.2(4) . .
C16 C31 Fe2 138.3(6) . .
C33 C32 C31 109.0(8) . .
C33 C32 Fe2 68.9(5) . .
C31 C32 Fe2 71.2(5) . .
C33 C32 H32 125.2 . .
C31 C32 H32 125.8 . .
Fe2 C32 H32 125.5 . .
C32 C33 C34 107.2(8) . .
C32 C33 Fe2 70.2(5) . .
C34 C33 Fe2 69.8(5) . .
C32 C33 H33 126.8 . .
C34 C33 H33 125.9 . .
Fe2 C33 H33 125.3 . .
C33 C34 C35 107.7(8) . .
C33 C34 Fe2 69.0(5) . .
C35 C34 Fe2 69.5(5) . .
C33 C34 H34 126.1 . .
C35 C34 H34 126.2 . .
Fe2 C34 H34 127.1 . .
C31 C35 C34 108.2(9) . .
C31 C35 Fe2 71.5(5) . .
C34 C35 Fe2 68.9(5) . .
C31 C35 H35 126.1 . .
C34 C35 H35 125.7 . .
Fe2 C35 H35 125.0 . .
C37 C36 C40 107.8(8) . .
C37 C36 Fe2 69.2(5) . .
C40 C36 Fe2 69.5(5) . .
C37 C36 H36 126.1 . .
C40 C36 H36 126.1 . .
Fe2 C36 H36 127.2 . .
C38 C37 C36 109.2(9) . .
C38 C37 Fe2 69.5(5) . .
C36 C37 Fe2 70.2(5) . .
C38 C37 H37 125.1 . .
C36 C37 H37 125.7 . .
Fe2 C37 H37 125.6 . .
C37 C38 C39 107.1(9) . .
C37 C38 Fe2 70.2(5) . .
C39 C38 Fe2 69.3(5) . .
C37 C38 H38 126.8 . .
C39 C38 H38 126.1 . .
Fe2 C38 H38 126.5 . .
C40 C39 C38 108.7(8) . .
C40 C39 Fe2 70.5(5) . .
C38 C39 Fe2 69.3(5) . .
C40 C39 H39 125.8 . .
C38 C39 H39 125.5 . .
Fe2 C39 H39 125.6 . .
C39 C40 C36 107.3(9) . .
C39 C40 Fe2 69.0(5) . .
C36 C40 Fe2 69.6(5) . .
C39 C40 H40 126.1 . .
C36 C40 H40 126.7 . .
Fe2 C40 H40 126.6 . .
N12 C41 N5 128.6(7) . .
N12 C41 C42 120.8(7) . .
N5 C41 C42 110.5(7) . .
C47 C42 C43 122.0(8) . .
C47 C42 C41 105.5(7) . .
C43 C42 C41 132.3(8) . .
C44 C43 C42 116.9(10) . .
C44 C43 H43 121.5 . .
C42 C43 H43 121.5 . .
C43 C44 C45 121.0(10) . .
C43 C44 H44 119.5 . .
C45 C44 H44 119.5 . .
C44 C45 C46 122.1(9) . .
C44 C45 H45 119.0 . .
C46 C45 H45 119.0 . .
C47 C46 C45 116.2(10) . .
C47 C46 H46 121.9 . .
C45 C46 H46 121.9 . .
C46 C47 C42 121.7(9) . .
C46 C47 C48 131.3(9) . .
C42 C47 C48 106.7(7) . .
N6 C48 N5 128.2(8) . .
N6 C48 C47 122.2(8) . .
N5 C48 C47 109.5(7) . .
N6 C49 N7 126.6(8) . .
N6 C49 C50 123.1(8) . .
N7 C49 C50 110.1(8) . .
C55 C50 C51 121.7(9) . .
C55 C50 C49 106.4(7) . .
C51 C50 C49 132.0(10) . .
C52 C51 C50 115.8(11) . .
C52 C51 H51 122.1 . .
C50 C51 H51 122.1 . .
C53 C52 C51 122.2(10) . .
C53 C52 H52 118.9 . .
C51 C52 H52 118.9 . .
C52 C53 C54 122.5(10) . .
C52 C53 H53 118.7 . .
C54 C53 H53 118.7 . .
C53 C54 C55 115.5(10) . .
C53 C54 H54 122.2 . .
C55 C54 H54 122.2 . .
C50 C55 C54 122.2(9) . .
C50 C55 C56 106.9(8) . .
C54 C55 C56 130.9(9) . .
N8 C56 N7 128.9(7) . .
N8 C56 C55 121.5(8) . .
N7 C56 C55 109.2(7) . .
N8 C57 N9 128.3(8) . .
N8 C57 C58 120.4(7) . .
N9 C57 C58 111.2(7) . .
C63 C58 C59 121.7(8) . .
C63 C58 C57 105.7(7) . .
C59 C58 C57 132.4(8) . .
C60 C59 C58 116.0(8) . .
C60 C59 H59 122.0 . .
C58 C59 H59 122.0 . .
C59 C60 C61 122.5(8) . .
C59 C60 H60 118.7 . .
C61 C60 H60 118.7 . .
C62 C61 C60 120.9(9) . .
C62 C61 H61 119.5 . .
C60 C61 H61 119.5 . .
C61 C62 C63 117.5(9) . .
C61 C62 H62 121.2 . .
C63 C62 H62 121.2 . .
C58 C63 C62 121.3(8) . .
C58 C63 C64 106.0(7) . .
C62 C63 C64 132.3(8) . .
N10 C64 N9 129.2(7) . .
N10 C64 C63 120.4(7) . .
N9 C64 C63 110.1(7) . .
N10 C65 N11 127.5(7) . .
N10 C65 C66 122.0(7) . .
N11 C65 C66 110.3(6) . .
C67 C66 C71 121.7(8) . .
C67 C66 C65 132.1(8) . .
C71 C66 C65 106.1(7) . .
C66 C67 C68 116.9(8) . .
C66 C67 H67 121.5 . .
C68 C67 H67 121.5 . .
C69 C68 C67 122.0(9) . .
C69 C68 H68 119.0 . .
C67 C68 H68 119.0 . .
C68 C69 C70 120.3(8) . .
C68 C69 H69 119.8 . .
C70 C69 H69 119.8 . .
C71 C70 C69 117.8(8) . .
C71 C70 H70 121.1 . .
C69 C70 H70 121.1 . .
C70 C71 C66 121.2(8) . .
C70 C71 C72 132.6(7) . .
C66 C71 C72 106.1(7) . .
N12 C72 N11 128.2(7) . .
N12 C72 C71 121.4(7) . .
N11 C72 C71 110.2(6) . .
N3 Lu1 N4 73.1(2) . .
N3 Lu1 N1 119.0(2) . .
N4 Lu1 N1 76.4(2) . .
N3 Lu1 N2 76.9(2) . .
N4 Lu1 N2 118.1(2) . .
N1 Lu1 N2 73.0(2) . .
N3 Lu1 N7 138.0(2) . .
N4 Lu1 N7 78.5(2) . .
N1 Lu1 N7 82.4(2) . .
N2 Lu1 N7 144.9(2) . .
N3 Lu1 N11 80.9(2) . .
N4 Lu1 N11 144.8(2) . .
N1 Lu1 N11 138.2(2) . .
N2 Lu1 N11 77.2(2) . .
N7 Lu1 N11 107.8(2) . .
N3 Lu1 N9 75.5(2) . .
N4 Lu1 N9 80.3(2) . .
N1 Lu1 N9 146.6(2) . .
N2 Lu1 N9 140.0(2) . .
N7 Lu1 N9 69.7(2) . .
N11 Lu1 N9 70.3(2) . .
N3 Lu1 N5 145.6(2) . .
N4 Lu1 N5 141.0(2) . .
N1 Lu1 N5 77.1(2) . .
N2 Lu1 N5 80.0(2) . .
N7 Lu1 N5 70.1(2) . .
N11 Lu1 N5 69.3(2) . .
N9 Lu1 N5 108.5(2) . .
C28 Fe1 C24 102.5(4) . .
C28 Fe1 C23 119.8(4) . .
C24 Fe1 C23 41.0(4) . .
C28 Fe1 C30 67.9(5) . .
C24 Fe1 C30 150.5(4) . .
C23 Fe1 C30 118.0(4) . .
C28 Fe1 C26 68.7(4) . .
C24 Fe1 C26 163.4(4) . .
C23 Fe1 C26 155.6(4) . .
C30 Fe1 C26 40.7(4) . .
C28 Fe1 C27 41.4(4) . .
C24 Fe1 C27 124.0(4) . .
C23 Fe1 C27 159.1(4) . .
C30 Fe1 C27 68.0(4) . .
C26 Fe1 C27 40.4(4) . .
C28 Fe1 C22 158.9(4) . .
C24 Fe1 C22 68.8(4) . .
C23 Fe1 C22 41.3(3) . .
C30 Fe1 C22 109.8(4) . .
C26 Fe1 C22 124.2(4) . .
C27 Fe1 C22 159.0(4) . .
C28 Fe1 C29 39.9(4) . .
C24 Fe1 C29 114.8(4) . .
C23 Fe1 C29 103.1(4) . .
C30 Fe1 C29 40.2(4) . .
C26 Fe1 C29 68.0(4) . .
C27 Fe1 C29 68.0(4) . .
C22 Fe1 C29 124.8(4) . .
C28 Fe1 C25 118.0(4) . .
C24 Fe1 C25 40.6(4) . .
C23 Fe1 C25 68.8(3) . .
C30 Fe1 C25 168.4(4) . .
C26 Fe1 C25 130.0(4) . .
C27 Fe1 C25 109.2(4) . .
C22 Fe1 C25 68.5(3) . .
C29 Fe1 C25 150.4(4) . .
C28 Fe1 C21 155.7(4) . .
C24 Fe1 C21 68.1(3) . .
C23 Fe1 C21 68.6(3) . .
C30 Fe1 C21 130.9(4) . .
C26 Fe1 C21 113.9(4) . .
C27 Fe1 C21 124.3(3) . .
C22 Fe1 C21 40.4(3) . .
C29 Fe1 C21 164.4(4) . .
C25 Fe1 C21 40.5(3) . .
C33 Fe2 C34 41.3(4) . .
C33 Fe2 C39 105.3(4) . .
C34 Fe2 C39 122.9(4) . .
C33 Fe2 C38 116.4(4) . .
C34 Fe2 C38 103.2(4) . .
C39 Fe2 C38 41.5(4) . .
C33 Fe2 C32 40.9(4) . .
C34 Fe2 C32 68.5(4) . .
C39 Fe2 C32 120.6(4) . .
C38 Fe2 C32 153.5(4) . .
C33 Fe2 C35 69.7(4) . .
C34 Fe2 C35 41.5(4) . .
C39 Fe2 C35 161.0(4) . .
C38 Fe2 C35 123.0(4) . .
C32 Fe2 C35 68.2(4) . .
C33 Fe2 C37 151.5(4) . .
C34 Fe2 C37 117.2(4) . .
C39 Fe2 C37 68.3(4) . .
C38 Fe2 C37 40.3(4) . .
C32 Fe2 C37 166.0(4) . .
C35 Fe2 C37 106.9(4) . .
C33 Fe2 C40 125.6(4) . .
C34 Fe2 C40 161.5(4) . .
C39 Fe2 C40 40.6(4) . .
C38 Fe2 C40 69.2(4) . .
C32 Fe2 C40 110.4(4) . .
C35 Fe2 C40 156.7(4) . .
C37 Fe2 C40 68.5(4) . .
C33 Fe2 C36 164.9(4) . .
C34 Fe2 C36 153.7(5) . .
C39 Fe2 C36 68.3(4) . .
C38 Fe2 C36 68.5(4) . .
C32 Fe2 C36 129.5(4) . .
C35 Fe2 C36 120.9(4) . .
C37 Fe2 C36 40.6(4) . .
C40 Fe2 C36 40.8(4) . .
C33 Fe2 C31 68.8(3) . .
C34 Fe2 C31 68.3(3) . .
C39 Fe2 C31 157.0(4) . .
C38 Fe2 C31 161.4(4) . .
C32 Fe2 C31 40.6(3) . .
C35 Fe2 C31 39.9(4) . .
C37 Fe2 C31 127.5(4) . .
C40 Fe2 C31 123.8(3) . .
C36 Fe2 C31 111.4(3) . .
C2 N1 C5 106.3(6) . .
C2 N1 Lu1 122.4(5) . .
C5 N1 Lu1 127.3(5) . .
C10 N2 C7 105.9(6) . .
C10 N2 Lu1 123.4(5) . .
C7 N2 Lu1 128.6(5) . .
C12 N3 C15 106.3(6) . .
C12 N3 Lu1 123.1(5) . .
C15 N3 Lu1 126.7(5) . .
C20 N4 C17 106.0(6) . .
C20 N4 Lu1 123.2(5) . .
C17 N4 Lu1 127.8(5) . .
C41 N5 C48 107.8(6) . .
C41 N5 Lu1 124.5(5) . .
C48 N5 Lu1 124.8(5) . .
C48 N6 C49 123.3(7) . .
C49 N7 C56 107.0(7) . .
C49 N7 Lu1 124.2(5) . .
C56 N7 Lu1 121.2(5) . .
C56 N8 C57 121.2(7) . .
C57 N9 C64 107.0(7) . .
C57 N9 Lu1 126.5(5) . .
C64 N9 Lu1 124.8(5) . .
C64 N10 C65 122.2(7) . .
C65 N11 C72 107.0(6) . .
C65 N11 Lu1 122.2(5) . .
C72 N11 Lu1 121.6(5) . .
C72 N12 C41 121.2(7) . .
C75A C75 C74A 156(5) . .
C75A C75 O1 23.9(18) . .
C74A C75 O1 149(4) . .
C75A C75 C74 135(2) . .
C74A C75 C74 32(3) . .
O1 C75 C74 117.9(13) . .
C75A C75 C75 81(2) . 3_766
C74A C75 C75 98(4) . 3_766
O1 C75 C75 104(2) . 3_766
C74 C75 C75 126.6(17) . 3_766
C75A C75 C75A 106(2) . 3_766
C74A C75 C75A 75(4) . 3_766
O1 C75 C75A 130(2) . 3_766
C74 C75 C75A 105.9(17) . 3_766
C75 C75 C75A 25.5(8) 3_766 3_766
C75A C75 O1A 44.8(17) . .
C74A C75 O1A 126(3) . .
O1 C75 O1A 23.4(10) . .
C74 C75 O1A 94.6(10) . .
C75 C75 O1A 124.0(19) 3_766 .
C75A C75 O1A 148.7(19) 3_766 .
C75A C75 C74A 57.8(18) . 3_766
C74A C75 C74A 124(3) . 3_766
O1 C75 C74A 80.7(19) . 3_766
C74 C75 C74A 150.2(17) . 3_766
C75 C75 C74A 25.2(10) 3_766 3_766
C75A C75 C74A 49.5(10) 3_766 3_766
O1A C75 C74A 102.6(16) . 3_766
C74A C74 C75 27.8(18) . .
O1A O1 C75A 127(3) . .
O1A O1 C75 110(2) . .
C75A O1 C75 21.5(18) . .
C75 C75A O1 135(4) . .
C75 C75A O1A 114(3) . .
O1 C75A O1A 26.0(18) . .
C75 C75A C74A 13(3) . .
O1 C75A C74A 135(3) . .
O1A C75A C74A 111(2) . .
C75 C75A C74A 100(2) . 3_766
O1 C75A C74A 123(4) . 3_766
O1A C75A C74A 146(3) . 3_766
C74A C75A C74A 103(3) . 3_766
C75 C75A C75 74(2) . 3_766
O1 C75A C75 151(4) . 3_766
O1A C75A C75 165.1(19) . 3_766
C74A C75A C75 74(2) . 3_766
C74A C75A C75 28.9(9) 3_766 3_766
C75 C75A C75A 53.5(18) . 3_766
O1 C75A C75A 171(4) . 3_766
O1A C75A C75A 163(3) . 3_766
C74A C75A C75A 54(2) . 3_766
C74A C75A C75A 48.2(9) 3_766 3_766
C75 C75A C75A 20.5(6) 3_766 3_766
C75 C74A C74 120(5) . .
C75 C74A C75A 11(2) . .
C74 C74A C75A 116(3) . .
C75 C74A C75A 76(4) . 3_766
C74 C74A C75A 159(4) . 3_766
C75A C74A C75A 77(3) . 3_766
C75 C74A C75 56(3) . 3_766
C74 C74A C75 158(4) . 3_766
C75A C74A C75 56.3(18) . 3_766
C75A C74A C75 21.8(11) 3_766 3_766
O1 O1A C75A 26.9(16) . .
O1 O1A C75 46.1(15) . .
C75A O1A C75 21.2(10) . .
Cl3 C73 Cl1 116.1(9) . .
Cl3 C73 Cl2 113.7(9) . .
Cl1 C73 Cl2 118.1(9) . .
Cl3 C73 H73 101.7 . .
Cl1 C73 H73 101.7 . .
Cl2 C73 H73 101.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C20 1.378(11) .
C1 C2 1.379(11) .
C1 H1 0.9500 .
C2 N1 1.373(10) .
C2 C3 1.443(12) .
C3 C4 1.336(12) .
C3 H3 0.9500 .
C4 C5 1.453(11) .
C4 H4 0.9500 .
C5 C6 1.382(11) .
C5 N1 1.389(10) .
C6 C7 1.421(11) .
C6 C21 1.499(11) .
C7 N2 1.378(10) .
C7 C8 1.450(11) .
C8 C9 1.359(12) .
C8 H8 0.9500 .
C9 C10 1.433(11) .
C9 H9 0.9500 .
C10 N2 1.364(10) .
C10 C11 1.382(11) .
C11 C12 1.399(11) .
C11 H11 0.9500 .
C12 N3 1.353(10) .
C12 C13 1.439(11) .
C13 C14 1.341(12) .
C13 H13 0.9500 .
C14 C15 1.451(12) .
C14 H14 0.9500 .
C15 N3 1.385(10) .
C15 C16 1.407(12) .
C16 C17 1.399(12) .
C16 C31 1.516(11) .
C17 N4 1.383(10) .
C17 C18 1.451(11) .
C18 C19 1.342(12) .
C18 H18 0.9500 .
C19 C20 1.448(11) .
C19 H19 0.9500 .
C20 N4 1.379(10) .
C21 C22 1.424(11) .
C21 C25 1.435(12) .
C21 Fe1 2.087(7) .
C22 C23 1.433(12) .
C22 Fe1 2.036(8) .
C22 H22 0.9500 .
C23 C24 1.419(12) .
C23 Fe1 2.032(9) .
C23 H23 0.9499 .
C24 C25 1.415(12) .
C24 Fe1 2.023(9) .
C24 H24 0.9501 .
C25 Fe1 2.054(9) .
C25 H25 0.9502 .
C26 C27 1.405(14) .
C26 C30 1.415(14) .
C26 Fe1 2.035(10) .
C26 H26 0.9501 .
C27 C28 1.432(14) .
C27 Fe1 2.035(9) .
C27 H27 0.9499 .
C28 C29 1.382(14) .
C28 Fe1 2.016(9) .
C28 H28 0.9502 .
C29 C30 1.399(16) .
C29 Fe1 2.038(9) .
C29 H29 0.9499 .
C30 Fe1 2.033(10) .
C30 H30 0.9500 .
C31 C35 1.407(13) .
C31 C32 1.431(12) .
C31 Fe2 2.083(8) .
C32 C33 1.420(13) .
C32 Fe2 2.043(8) .
C32 H32 0.9501 .
C33 C34 1.432(15) .
C33 Fe2 2.026(9) .
C33 H33 0.9499 .
C34 C35 1.447(13) .
C34 Fe2 2.036(9) .
C34 H34 0.9500 .
C35 Fe2 2.045(9) .
C35 H35 0.9499 .
C36 C37 1.424(14) .
C36 C40 1.435(14) .
C36 Fe2 2.059(9) .
C36 H36 0.9501 .
C37 C38 1.406(13) .
C37 Fe2 2.046(9) .
C37 H37 0.9500 .
C38 C39 1.443(14) .
C38 Fe2 2.037(9) .
C38 H38 0.9499 .
C39 C40 1.419(13) .
C39 Fe2 2.037(9) .
C39 H39 0.9500 .
C40 Fe2 2.057(9) .
C40 H40 0.9498 .
C41 N12 1.341(11) .
C41 N5 1.364(10) .
C41 C42 1.468(11) .
C42 C47 1.398(13) .
C42 C43 1.399(13) .
C43 C44 1.382(14) .
C43 H43 0.9500 .
C44 C45 1.405(17) .
C44 H44 0.9500 .
C45 C46 1.408(16) .
C45 H45 0.9500 .
C46 C47 1.383(13) .
C46 H46 0.9500 .
C47 C48 1.467(12) .
C48 N6 1.324(11) .
C48 N5 1.374(10) .
C49 N6 1.335(11) .
C49 N7 1.357(10) .
C49 C50 1.475(12) .
C50 C55 1.369(13) .
C50 C51 1.399(13) .
C51 C52 1.387(16) .
C51 H51 0.9500 .
C52 C53 1.368(17) .
C52 H52 0.9500 .
C53 C54 1.382(14) .
C53 H53 0.9500 .
C54 C55 1.397(13) .
C54 H54 0.9500 .
C55 C56 1.463(12) .
C56 N8 1.302(11) .
C56 N7 1.392(11) .
C57 N8 1.336(11) .
C57 N9 1.345(10) .
C57 C58 1.491(12) .
C58 C63 1.372(12) .
C58 C59 1.386(12) .
C59 C60 1.382(13) .
C59 H59 0.9500 .
C60 C61 1.384(13) .
C60 H60 0.9500 .
C61 C62 1.358(12) .
C61 H61 0.9500 .
C62 C63 1.395(12) .
C62 H62 0.9500 .
C63 C64 1.488(12) .
C64 N10 1.316(11) .
C64 N9 1.377(11) .
C65 N10 1.340(10) .
C65 N11 1.362(10) .
C65 C66 1.457(11) .
C66 C67 1.382(12) .
C66 C71 1.386(11) .
C67 C68 1.396(13) .
C67 H67 0.9500 .
C68 C69 1.384(13) .
C68 H68 0.9500 .
C69 C70 1.399(13) .
C69 H69 0.9500 .
C70 C71 1.385(12) .
C70 H70 0.9500 .
C71 C72 1.455(11) .
C72 N12 1.324(10) .
C72 N11 1.368(10) .
Lu1 N3 2.385(6) .
Lu1 N4 2.391(6) .
Lu1 N1 2.393(6) .
Lu1 N2 2.396(6) .
Lu1 N7 2.402(6) .
Lu1 N11 2.424(6) .
Lu1 N9 2.430(6) .
Lu1 N5 2.436(6) .
C75 C75A 0.72(2) .
C75 C74A 0.83(2) .
C75 O1 1.408(10) .
C75 C74 1.529(10) .
C75 C75 1.62(3) 3_766
C75 C75A 1.66(2) 3_766
C75 O1A 1.83(2) .
C75 C74A 1.92(5) 3_766
C74 C74A 0.94(4) .
O1 O1A 0.78(2) .
O1 C75A 0.801(18) .
C75A O1A 1.412(10) .
C75A C74A 1.517(10) .
C75A C74A 1.65(5) 3_766
C75A C75 1.66(2) 3_766
C75A C75A 1.99(4) 3_766
C74A C75A 1.65(5) 3_766
C74A C75 1.92(5) 3_766
Cl1 C73 1.694(9) .
C73 Cl3 1.685(10) .
C73 Cl2 1.704(9) .
C73 H73 1.0000 .
