#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006213.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_7006213
loop_
_publ_author_name
'Liu, Bo'
'Yang, Yi'
'Cui, Dongmei'
'Tang, Tao'
'Chen, Xuesi'
'Jing, Xiabin'
_publ_section_title
;
 C-H activation motivated by N,N'-diisopropylcarbodiimide within a
 lutetium complex stabilized by an amino-phosphine ligand.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4252
_journal_page_last               4254
_journal_paper_doi               10.1039/b710039f
_journal_year                    2007
_chemical_formula_sum            'C50 H71 Lu N5 O P Si'
_chemical_formula_weight         992.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.954(2)
_cell_angle_beta                 102.899(2)
_cell_angle_gamma                91.243(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4181(11)
_cell_length_b                   12.6687(12)
_cell_length_c                   19.722(2)
_cell_measurement_temperature    187(2)
_cell_volume                     2648.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14262
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_T_max  0.8738
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.435
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1024P)²+2.5264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                7514
_reflns_number_total             9546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710039f.txt
_cod_data_source_block           lb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2648.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006213
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.68131(3) 0.84585(3) 0.71644(2) 0.02974(15) Uani 1 1 d . . .
P1 P 0.7713(2) 0.6219(2) 0.71518(13) 0.0341(5) Uani 1 1 d . . .
Si1 Si 1.0367(3) 1.1665(2) 0.83890(17) 0.0449(7) Uani 1 1 d . . .
O O 0.6033(6) 0.7609(5) 0.5888(3) 0.0400(15) Uani 1 1 d . . .
N1 N 0.5499(6) 0.7331(6) 0.7439(4) 0.0304(16) Uani 1 1 d . . .
N2 N 0.8763(6) 0.9005(6) 0.7145(4) 0.0337(17) Uani 1 1 d . . .
N3 N 0.8184(6) 0.9351(6) 0.8199(4) 0.0333(17) Uani 1 1 d . . .
N4 N 0.5725(7) 0.9846(6) 0.7023(4) 0.0379(18) Uani 1 1 d . . .
N5 N 0.3929(7) 1.0440(7) 0.6444(4) 0.0396(19) Uani 1 1 d . . .
C1 C 0.8209(8) 0.5202(8) 0.6414(5) 0.038(2) Uani 1 1 d . . .
C2 C 0.8230(10) 0.5452(9) 0.5783(6) 0.051(3) Uani 1 1 d . . .
H2 H 0.8023 0.6138 0.5738 0.062 Uiso 1 1 calc R . .
C3 C 0.8562(12) 0.4678(13) 0.5211(6) 0.075(4) Uani 1 1 d . . .
H3 H 0.8568 0.4838 0.4781 0.089 Uiso 1 1 calc R . .
C4 C 0.8882(12) 0.3670(13) 0.5292(8) 0.084(5) Uani 1 1 d . . .
H4A H 0.9138 0.3161 0.4921 0.100 Uiso 1 1 calc R . .
C5 C 0.8828(11) 0.3407(10) 0.5914(7) 0.064(3) Uani 1 1 d . . .
H5 H 0.9007 0.2713 0.5957 0.077 Uiso 1 1 calc R . .
C6 C 0.8507(9) 0.4187(9) 0.6466(6) 0.046(3) Uani 1 1 d . . .
H6 H 0.8491 0.4021 0.6893 0.056 Uiso 1 1 calc R . .
C7 C 0.8775(9) 0.6069(8) 0.7952(5) 0.041(2) Uani 1 1 d . . .
C8 C 0.8413(11) 0.5682(9) 0.8467(6) 0.053(3) Uani 1 1 d . . .
H8 H 0.7603 0.5461 0.8401 0.064 Uiso 1 1 calc R . .
C9 C 0.9245(12) 0.5620(10) 0.9083(6) 0.062(3) Uani 1 1 d . . .
H9 H 0.8982 0.5390 0.9435 0.074 Uiso 1 1 calc R . .
C10 C 1.0404(13) 0.5884(11) 0.9174(7) 0.071(4) Uani 1 1 d . . .
H10 H 1.0950 0.5811 0.9581 0.085 Uiso 1 1 calc R . .
C11 C 1.0821(13) 0.6264(14) 0.8681(8) 0.089(5) Uani 1 1 d . . .
H11 H 1.1640 0.6455 0.8755 0.106 Uiso 1 1 calc R . .
C12 C 0.9974(11) 0.6362(12) 0.8051(7) 0.067(4) Uani 1 1 d . . .
H12 H 1.0240 0.6622 0.7711 0.081 Uiso 1 1 calc R . .
C13 C 0.6311(8) 0.5558(8) 0.7128(5) 0.039(2) Uani 1 1 d . . .
H13 H 0.6195 0.4789 0.7000 0.047 Uiso 1 1 calc R . .
C14 C 0.5406(8) 0.6194(8) 0.7302(5) 0.036(2) Uani 1 1 d . . .
C15 C 0.4223(9) 0.5616(8) 0.7273(5) 0.037(2) Uani 1 1 d . . .
C16 C 0.4220(10) 0.4754(8) 0.7572(6) 0.046(2) Uani 1 1 d . . .
H16 H 0.4944 0.4561 0.7810 0.055 Uiso 1 1 calc R . .
C17 C 0.3136(11) 0.4176(9) 0.7518(6) 0.055(3) Uani 1 1 d . . .
H17 H 0.3140 0.3600 0.7722 0.066 Uiso 1 1 calc R . .
C18 C 0.2046(11) 0.4451(10) 0.7159(7) 0.061(3) Uani 1 1 d . . .
H18 H 0.1322 0.4065 0.7124 0.073 Uiso 1 1 calc R . .
C19 C 0.2055(9) 0.5284(9) 0.6865(6) 0.049(3) Uani 1 1 d . . .
H19 H 0.1329 0.5468 0.6623 0.059 Uiso 1 1 calc R . .
C20 C 0.3122(8) 0.5875(8) 0.6914(5) 0.040(2) Uani 1 1 d . . .
H20 H 0.3104 0.6447 0.6706 0.048 Uiso 1 1 calc R . .
C21 C 0.4760(8) 0.7973(7) 0.7868(5) 0.033(2) Uani 1 1 d . . .
C22 C 0.4808(8) 0.7980(8) 0.8585(5) 0.037(2) Uani 1 1 d . . .
C23 C 0.4146(9) 0.8706(9) 0.8998(6) 0.044(2) Uani 1 1 d . . .
H23 H 0.4164 0.8689 0.9468 0.053 Uiso 1 1 calc R . .
C24 C 0.3481(10) 0.9431(9) 0.8737(6) 0.049(3) Uani 1 1 d . . .
H24 H 0.3068 0.9921 0.9028 0.059 Uiso 1 1 calc R . .
C25 C 0.3422(9) 0.9437(9) 0.8025(6) 0.044(2) Uani 1 1 d . . .
H25 H 0.2973 0.9942 0.7844 0.052 Uiso 1 1 calc R . .
C26 C 0.4022(8) 0.8701(8) 0.7581(5) 0.033(2) Uani 1 1 d . . .
C27 C 0.3888(8) 0.8708(7) 0.6795(5) 0.034(2) Uani 1 1 d . . .
H27A H 0.4222 0.8060 0.6533 0.041 Uiso 1 1 calc R . .
H27B H 0.3036 0.8651 0.6562 0.041 Uiso 1 1 calc R . .
C28 C 0.5596(10) 0.7250(9) 0.8925(6) 0.049(3) Uani 1 1 d . . .
H28A H 0.5245 0.6497 0.8720 0.074 Uiso 1 1 calc R . .
H28B H 0.5668 0.7484 0.9442 0.074 Uiso 1 1 calc R . .
H28C H 0.6381 0.7301 0.8830 0.074 Uiso 1 1 calc R . .
C29 C 0.9066(8) 0.9480(7) 0.7874(5) 0.0309(19) Uani 1 1 d . . .
C30 C 1.0281(8) 1.0125(7) 0.8289(5) 0.037(2) Uani 1 1 d . . .
H30A H 1.0890 0.9798 0.8040 0.044 Uiso 1 1 calc R . .
H30B H 1.0481 1.0037 0.8772 0.044 Uiso 1 1 calc R . .
C31 C 1.1937(10) 1.2248(10) 0.8899(8) 0.080(4) Uani 1 1 d . . .
H31A H 1.2007 1.3035 0.8987 0.120 Uiso 1 1 calc R . .
H31B H 1.2492 1.1917 0.8616 0.120 Uiso 1 1 calc R . .
H31C H 1.2120 1.2091 0.9357 0.120 Uiso 1 1 calc R . .
C32 C 1.0023(13) 1.1935(11) 0.7499(7) 0.070(4) Uani 1 1 d . . .
H32A H 0.9236 1.1590 0.7223 0.105 Uiso 1 1 calc R . .
H32B H 1.0613 1.1637 0.7234 0.105 Uiso 1 1 calc R . .
H32C H 1.0042 1.2720 0.7575 0.105 Uiso 1 1 calc R . .
C33 C 0.9342(12) 1.2383(10) 0.8913(7) 0.070(4) Uani 1 1 d . . .
H33A H 0.9284 1.3114 0.8865 0.105 Uiso 1 1 calc R . .
H33B H 0.9641 1.2436 0.9418 0.105 Uiso 1 1 calc R . .
H33C H 0.8558 1.1979 0.8733 0.105 Uiso 1 1 calc R . .
C34 C 0.8371(9) 0.9777(9) 0.8999(5) 0.044(2) Uani 1 1 d . . .
H34 H 0.8989 1.0409 0.9190 0.053 Uiso 1 1 calc R . .
C35 C 0.8787(11) 0.8888(10) 0.9351(6) 0.061(3) Uani 1 1 d . . .
H35A H 0.8197 0.8258 0.9156 0.091 Uiso 1 1 calc R . .
H35B H 0.8883 0.9176 0.9869 0.091 Uiso 1 1 calc R . .
H35C H 0.9545 0.8669 0.9248 0.091 Uiso 1 1 calc R . .
C36 C 0.7208(10) 1.0156(10) 0.9196(6) 0.057(3) Uani 1 1 d . . .
H36A H 0.6987 1.0776 0.9025 0.086 Uiso 1 1 calc R . .
H36B H 0.7320 1.0371 0.9717 0.086 Uiso 1 1 calc R . .
H36C H 0.6579 0.9560 0.8972 0.086 Uiso 1 1 calc R . .
C37 C 0.9670(8) 0.8953(8) 0.6723(5) 0.039(2) Uani 1 1 d . . .
H37 H 1.0196 0.9648 0.6922 0.047 Uiso 1 1 calc R . .
C38 C 0.9029(10) 0.8834(10) 0.5943(5) 0.051(3) Uani 1 1 d . . .
H38A H 0.8449 0.8196 0.5759 0.076 Uiso 1 1 calc R . .
H38B H 0.9607 0.8746 0.5649 0.076 Uiso 1 1 calc R . .
H38C H 0.8623 0.9485 0.5925 0.076 Uiso 1 1 calc R . .
C39 C 1.0432(8) 0.8004(8) 0.6750(6) 0.042(2) Uani 1 1 d . . .
H39A H 1.0899 0.8126 0.7240 0.062 Uiso 1 1 calc R . .
H39B H 1.0964 0.7955 0.6429 0.062 Uiso 1 1 calc R . .
H39C H 0.9919 0.7325 0.6596 0.062 Uiso 1 1 calc R . .
C40 C 0.5769(10) 0.8203(9) 0.5347(5) 0.046(2) Uani 1 1 d . . .
H40A H 0.6493 0.8609 0.5339 0.055 Uiso 1 1 calc R . .
H40B H 0.5170 0.8719 0.5452 0.055 Uiso 1 1 calc R . .
C41 C 0.530(2) 0.7334(12) 0.4650(7) 0.140(9) Uani 1 1 d . . .
H41A H 0.4528 0.7506 0.4407 0.169 Uiso 1 1 calc R . .
H41B H 0.5855 0.7305 0.4337 0.169 Uiso 1 1 calc R . .
C42 C 0.5174(18) 0.6313(12) 0.4764(7) 0.106(6) Uani 1 1 d . . .
H42A H 0.5761 0.5840 0.4578 0.128 Uiso 1 1 calc R . .
H42B H 0.4373 0.5950 0.4514 0.128 Uiso 1 1 calc R . .
C43 C 0.5365(11) 0.6511(8) 0.5543(6) 0.053(3) Uani 1 1 d . . .
H43A H 0.5827 0.5949 0.5693 0.063 Uiso 1 1 calc R . .
H43B H 0.4599 0.6498 0.5677 0.063 Uiso 1 1 calc R . .
C44 C 0.4505(8) 0.9738(8) 0.6729(5) 0.035(2) Uani 1 1 d . . .
C45 C 0.6413(9) 1.0930(8) 0.7156(6) 0.043(2) Uani 1 1 d . . .
H45 H 0.7223 1.0883 0.7438 0.052 Uiso 1 1 calc R . .
C46 C 0.6586(10) 1.1138(10) 0.6479(7) 0.059(3) Uani 1 1 d . . .
H46A H 0.7046 1.0582 0.6244 0.088 Uiso 1 1 calc R . .
H46B H 0.7010 1.1856 0.6601 0.088 Uiso 1 1 calc R . .
H46C H 0.5813 1.1109 0.6154 0.088 Uiso 1 1 calc R . .
C47 C 0.5922(10) 1.1897(9) 0.7633(7) 0.063(3) Uani 1 1 d . . .
H47A H 0.5205 1.2085 0.7349 0.094 Uiso 1 1 calc R . .
H47B H 0.6517 1.2524 0.7820 0.094 Uiso 1 1 calc R . .
H47C H 0.5733 1.1697 0.8032 0.094 Uiso 1 1 calc R . .
C48 C 0.2636(8) 1.0257(8) 0.6143(5) 0.040(2) Uani 1 1 d . . .
H48 H 0.2255 0.9932 0.6444 0.048 Uiso 1 1 calc R . .
C49 C 0.2148(10) 1.1348(10) 0.6135(7) 0.064(3) Uani 1 1 d . . .
H49A H 0.2366 1.1860 0.6620 0.096 Uiso 1 1 calc R . .
H49B H 0.1285 1.1240 0.5967 0.096 Uiso 1 1 calc R . .
H49C H 0.2482 1.1639 0.5814 0.096 Uiso 1 1 calc R . .
C50 C 0.2359(11) 0.9474(11) 0.5361(6) 0.062(3) Uani 1 1 d . . .
H50A H 0.2725 0.9798 0.5066 0.092 Uiso 1 1 calc R . .
H50B H 0.1501 0.9356 0.5165 0.092 Uiso 1 1 calc R . .
H50C H 0.2675 0.8779 0.5360 0.092 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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
N4 Lu1 N3 99.8(3) . . ?
N4 Lu1 N1 102.6(3) . . ?
N3 Lu1 N1 108.1(3) . . ?
N4 Lu1 N2 105.7(3) . . ?
N3 Lu1 N2 58.8(3) . . ?
N1 Lu1 N2 150.4(3) . . ?
N4 Lu1 O 86.0(3) . . ?
N3 Lu1 O 157.3(2) . . ?
N1 Lu1 O 91.7(2) . . ?
N2 Lu1 O 98.6(2) . . ?
N4 Lu1 P1 165.8(2) . . ?
N3 Lu1 P1 92.9(2) . . ?
N1 Lu1 P1 66.92(18) . . ?
N2 Lu1 P1 86.41(19) . . ?
O Lu1 P1 84.81(17) . . ?
C13 P1 C7 105.7(5) . . ?
C13 P1 C1 102.0(4) . . ?
C7 P1 C1 100.6(4) . . ?
C13 P1 Lu1 96.5(3) . . ?
C7 P1 Lu1 120.1(3) . . ?
C1 P1 Lu1 128.2(3) . . ?
C33 Si1 C32 107.9(6) . . ?
C33 Si1 C31 107.9(7) . . ?
C32 Si1 C31 109.7(7) . . ?
C33 Si1 C30 112.1(5) . . ?
C32 Si1 C30 112.3(5) . . ?
C31 Si1 C30 106.7(5) . . ?
C40 O C43 106.2(7) . . ?
C40 O Lu1 124.9(5) . . ?
C43 O Lu1 125.9(6) . . ?
C14 N1 C21 118.7(7) . . ?
C14 N1 Lu1 130.2(6) . . ?
C21 N1 Lu1 110.9(5) . . ?
C29 N2 C37 120.1(7) . . ?
C29 N2 Lu1 91.8(5) . . ?
C37 N2 Lu1 147.7(6) . . ?
C29 N3 C34 121.1(7) . . ?
C29 N3 Lu1 95.8(5) . . ?
C34 N3 Lu1 143.2(6) . . ?
C44 N4 C45 118.2(8) . . ?
C44 N4 Lu1 124.8(6) . . ?
C45 N4 Lu1 116.4(6) . . ?
C44 N5 C48 120.9(8) . . ?
C6 C1 C2 119.0(9) . . ?
C6 C1 P1 121.6(7) . . ?
C2 C1 P1 119.3(8) . . ?
C1 C2 C3 120.1(12) . . ?
C4 C3 C2 119.0(12) . . ?
C5 C4 C3 120.9(12) . . ?
C6 C5 C4 118.4(13) . . ?
C1 C6 C5 122.5(11) . . ?
C12 C7 C8 118.6(10) . . ?
C12 C7 P1 118.7(9) . . ?
C8 C7 P1 122.6(8) . . ?
C7 C8 C9 120.8(12) . . ?
C10 C9 C8 120.6(12) . . ?
C9 C10 C11 121.4(12) . . ?
C10 C11 C12 119.0(13) . . ?
C7 C12 C11 119.5(13) . . ?
C14 C13 P1 119.0(7) . . ?
C13 C14 N1 122.7(8) . . ?
C13 C14 C15 118.1(9) . . ?
N1 C14 C15 118.9(8) . . ?
C16 C15 C20 118.3(9) . . ?
C16 C15 C14 119.5(9) . . ?
C20 C15 C14 122.1(8) . . ?
C15 C16 C17 120.1(10) . . ?
C16 C17 C18 120.6(10) . . ?
C19 C18 C17 119.1(10) . . ?
C18 C19 C20 121.5(11) . . ?
C19 C20 C15 120.4(9) . . ?
C22 C21 C26 118.5(8) . . ?
C22 C21 N1 122.5(8) . . ?
C26 C21 N1 118.8(8) . . ?
C23 C22 C21 119.5(9) . . ?
C23 C22 C28 119.6(9) . . ?
C21 C22 C28 120.9(9) . . ?
C24 C23 C22 122.2(9) . . ?
C23 C24 C25 119.1(9) . . ?
C26 C25 C24 121.0(10) . . ?
C25 C26 C21 119.6(9) . . ?
C25 C26 C27 119.1(9) . . ?
C21 C26 C27 121.4(8) . . ?
C44 C27 C26 113.8(7) . . ?
N3 C29 N2 113.5(7) . . ?
N3 C29 C30 123.1(8) . . ?
N2 C29 C30 123.4(8) . . ?
C29 C30 Si1 115.4(7) . . ?
N3 C34 C36 110.2(8) . . ?
N3 C34 C35 110.8(8) . . ?
C36 C34 C35 108.8(9) . . ?
N2 C37 C39 112.0(8) . . ?
N2 C37 C38 108.2(8) . . ?
C39 C37 C38 110.1(8) . . ?
O C40 C41 104.6(9) . . ?
C42 C41 C40 110.5(11) . . ?
C41 C42 C43 107.3(12) . . ?
C42 C43 O 106.0(9) . . ?
N5 C44 N4 124.6(8) . . ?
N5 C44 C27 123.5(8) . . ?
N4 C44 C27 111.9(8) . . ?
C46 C45 N4 113.7(8) . . ?
C46 C45 C47 112.2(10) . . ?
N4 C45 C47 113.1(8) . . ?
N5 C48 C49 109.1(8) . . ?
N5 C48 C50 109.9(8) . . ?
C49 C48 C50 109.0(9) . . ?
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 N4 2.222(8) . ?
Lu1 N3 2.246(7) . ?
Lu1 N1 2.304(7) . ?
Lu1 N2 2.329(7) . ?
Lu1 O 2.381(6) . ?
Lu1 P1 3.033(3) . ?
P1 C13 1.776(9) . ?
P1 C7 1.824(10) . ?
P1 C1 1.845(9) . ?
Si1 C33 1.818(12) . ?
Si1 C32 1.845(12) . ?
Si1 C31 1.863(11) . ?
Si1 C30 1.901(10) . ?
O C40 1.459(11) . ?
O C43 1.466(11) . ?
N1 C14 1.383(12) . ?
N1 C21 1.426(11) . ?
N2 C29 1.348(11) . ?
N2 C37 1.457(11) . ?
N3 C29 1.339(11) . ?
N3 C34 1.474(12) . ?
N4 C44 1.372(11) . ?
N4 C45 1.490(12) . ?
N5 C44 1.301(12) . ?
N5 C48 1.449(12) . ?
C1 C6 1.362(14) . ?
C1 C2 1.376(14) . ?
C2 C3 1.392(16) . ?
C3 C4 1.38(2) . ?
C4 C5 1.374(19) . ?
C5 C6 1.365(15) . ?
C7 C12 1.367(15) . ?
C7 C8 1.383(14) . ?
C8 C9 1.389(15) . ?
C9 C10 1.317(18) . ?
C10 C11 1.37(2) . ?
C11 C12 1.434(17) . ?
C13 C14 1.367(13) . ?
C14 C15 1.504(13) . ?
C15 C16 1.385(13) . ?
C15 C20 1.395(13) . ?
C16 C17 1.391(14) . ?
C17 C18 1.393(16) . ?
C18 C19 1.346(15) . ?
C19 C20 1.385(13) . ?
C21 C22 1.402(12) . ?
C21 C26 1.416(13) . ?
C22 C23 1.396(13) . ?
C22 C28 1.496(14) . ?
C23 C24 1.347(15) . ?
C24 C25 1.393(14) . ?
C25 C26 1.388(13) . ?
C26 C27 1.527(12) . ?
C27 C44 1.521(12) . ?
C29 C30 1.522(11) . ?
C34 C36 1.515(14) . ?
C34 C35 1.519(15) . ?
C37 C39 1.506(14) . ?
C37 C38 1.511(14) . ?
C40 C41 1.466(17) . ?
C41 C42 1.386(18) . ?
C42 C43 1.446(16) . ?
C45 C46 1.488(15) . ?
C45 C47 1.514(14) . ?
C48 C49 1.504(14) . ?
C48 C50 1.529(15) . ?
