#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:05:58 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717607.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_7717607
loop_
_publ_author_name
'Jiang, Wen'
'Zhang, Lixin'
_publ_section_title
;
 Phosphaguanidinate yttrium carbene, carbyne and carbide complexes: three
 distinct C1 functionalities.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2320
_journal_page_last               2330
_journal_paper_doi               10.1039/d4dt03060e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C63 H84 Lu N4 O2 P'
_chemical_formula_weight         1135.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-10-08 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                88.012(3)
_cell_angle_beta                 84.891(3)
_cell_angle_gamma                67.907(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7810(7)
_cell_length_b                   12.3125(8)
_cell_length_c                   23.2922(15)
_cell_measurement_reflns_used    9414
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      57.00
_cell_measurement_theta_min      3.76
_cell_volume                     2853.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.998
_diffrn_reflns_theta_max         52.997
_diffrn_reflns_theta_min         3.863
_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.905
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         10086
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0445
_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)+(0.0097P)²+9.5446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9604
_reflns_number_total             10086
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03060e2.cif
_cod_data_source_block           ga_210419a_a
_cod_depositor_comments
'Adding full bibliography for 7717606--7717614.cif.'
_cod_database_code               7717607
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.904
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.30655(2) 0.22702(2) 0.72520(2) 0.00534(9) Uani 1 1 d . U . . .
C1 C 0.1824(4) 0.3129(4) 0.83169(19) 0.0306(9) Uani 1 1 d . . . . .
C2 C 0.1129(5) 0.3546(4) 0.8906(2) 0.0369(10) Uani 1 1 d . . . . .
H2A H 0.050667 0.437156 0.887164 0.044 Uiso 1 1 calc R U . . .
H2B H 0.057991 0.307766 0.902745 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2031(5) 0.3477(4) 0.9373(2) 0.0369(10) Uani 1 1 d . . . . .
C4 C 0.3063(5) 0.3890(4) 0.9284(2) 0.0439(12) Uani 1 1 d . . . . .
H4 H 0.325608 0.414720 0.890938 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3827(6) 0.3939(5) 0.9726(3) 0.0545(14) Uani 1 1 d . . . . .
H5 H 0.452528 0.423215 0.965504 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3557(6) 0.3555(5) 1.0269(3) 0.0590(15) Uani 1 1 d . . . . .
H6 H 0.406484 0.359042 1.057559 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2548(6) 0.3121(5) 1.0366(2) 0.0546(14) Uani 1 1 d . . . . .
H7 H 0.237258 0.285590 1.074065 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1778(5) 0.3064(4) 0.9922(2) 0.0425(12) Uani 1 1 d . . . . .
C9 C -0.0524(6) 0.3485(6) 1.0267(3) 0.0714(19) Uani 1 1 d . . . . .
H9A H -0.041650 0.362432 1.066790 0.107 Uiso 1 1 calc R U . . .
H9B H -0.124767 0.318960 1.025567 0.107 Uiso 1 1 calc R U . . .
H9C H -0.074743 0.422119 1.004978 0.107 Uiso 1 1 calc R U . . .
C10 C 0.1093(7) 0.1507(5) 1.0309(3) 0.0667(17) Uani 1 1 d . . . . .
H10A H 0.198480 0.098253 1.015250 0.100 Uiso 1 1 calc R U . . .
H10B H 0.043411 0.115582 1.025388 0.100 Uiso 1 1 calc R U . . .
H10C H 0.111111 0.162892 1.072100 0.100 Uiso 1 1 calc R U . . .
C11 C 0.2608(5) 0.1063(4) 0.8605(2) 0.0345(10) Uani 1 1 d . . . . .
C12 C 0.3841(5) 0.0437(4) 0.8833(2) 0.0368(10) Uani 1 1 d . . . . .
C13 C 0.3997(5) -0.0590(4) 0.9137(2) 0.0461(12) Uani 1 1 d . . . . .
H13 H 0.483483 -0.101831 0.928744 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2981(6) -0.1005(5) 0.9228(3) 0.0544(14) Uani 1 1 d . . . . .
H14 H 0.311188 -0.171258 0.943545 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1758(6) -0.0372(5) 0.9011(2) 0.0506(13) Uani 1 1 d . . . . .
H15 H 0.104638 -0.064947 0.907740 0.061 Uiso 1 1 calc R U . . .
C16 C 0.1540(5) 0.0659(4) 0.8697(2) 0.0403(11) Uani 1 1 d . . . . .
C17 C 0.0177(5) 0.1263(4) 0.8455(3) 0.0469(13) Uani 1 1 d . . . . .
H17 H 0.018963 0.196754 0.823195 0.056 Uiso 1 1 calc R U . . .
C18 C -0.0961(6) 0.1668(5) 0.8937(3) 0.0625(17) Uani 1 1 d . . . . .
H18A H -0.104393 0.098202 0.913755 0.094 Uiso 1 1 calc R U . . .
H18B H -0.180618 0.212733 0.877137 0.094 Uiso 1 1 calc R U . . .
H18C H -0.075957 0.215283 0.921170 0.094 Uiso 1 1 calc R U . . .
C19 C -0.0107(6) 0.0446(5) 0.8046(3) 0.0592(15) Uani 1 1 d . . . . .
H19A H 0.062159 0.017855 0.773884 0.089 Uiso 1 1 calc R U . . .
H19B H -0.095832 0.087135 0.787717 0.089 Uiso 1 1 calc R U . . .
H19C H -0.016605 -0.023243 0.826256 0.089 Uiso 1 1 calc R U . . .
C20 C 0.5007(5) 0.0854(4) 0.8755(2) 0.0407(11) Uani 1 1 d . . . . .
H20 H 0.468189 0.164471 0.856880 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5507(6) 0.0969(5) 0.9337(2) 0.0515(13) Uani 1 1 d . . . . .
H21A H 0.593180 0.018831 0.950512 0.077 Uiso 1 1 calc R U . . .
H21B H 0.474620 0.144495 0.959829 0.077 Uiso 1 1 calc R U . . .
H21C H 0.616331 0.134638 0.928087 0.077 Uiso 1 1 calc R U . . .
C22 C 0.6167(5) 0.0030(5) 0.8365(2) 0.0524(14) Uani 1 1 d . . . . .
H22A H 0.647392 -0.075979 0.853080 0.079 Uiso 1 1 calc R U . . .
H22B H 0.690848 0.031163 0.833028 0.079 Uiso 1 1 calc R U . . .
H22C H 0.586392 0.001030 0.798217 0.079 Uiso 1 1 calc R U . . .
C23 C 0.1075(4) 0.5060(4) 0.79104(18) 0.0311(9) Uani 1 1 d . . . . .
C24 C 0.1757(5) 0.5838(4) 0.7931(2) 0.0349(10) Uani 1 1 d . . . . .
C25 C 0.1011(5) 0.7032(4) 0.7967(2) 0.0422(11) Uani 1 1 d . . . . .
H25 H 0.146589 0.755605 0.798634 0.051 Uiso 1 1 calc R U . . .
C26 C -0.0364(5) 0.7480(4) 0.7975(2) 0.0431(12) Uani 1 1 d . . . . .
H26 H -0.085406 0.830130 0.800249 0.052 Uiso 1 1 calc R U . . .
C27 C -0.1027(5) 0.6716(4) 0.7943(2) 0.0416(11) Uani 1 1 d . . . . .
H27 H -0.197913 0.702256 0.795328 0.050 Uiso 1 1 calc R U . . .
C28 C -0.0330(5) 0.5512(4) 0.7897(2) 0.0353(10) Uani 1 1 d . . . . .
C29 C 0.3286(5) 0.5396(4) 0.7886(2) 0.0406(11) Uani 1 1 d . . . . .
H29 H 0.363384 0.454049 0.797918 0.049 Uiso 1 1 calc R U . . .
C30 C 0.3825(6) 0.6007(5) 0.8310(3) 0.0548(14) Uani 1 1 d . . . . .
H30A H 0.353975 0.684251 0.821330 0.082 Uiso 1 1 calc R U . . .
H30B H 0.480832 0.565156 0.828260 0.082 Uiso 1 1 calc R U . . .
H30C H 0.347072 0.591794 0.870302 0.082 Uiso 1 1 calc R U . . .
C31 C 0.3804(6) 0.5536(5) 0.7269(3) 0.0560(14) Uani 1 1 d . . . . .
H31A H 0.350530 0.509282 0.700823 0.084 Uiso 1 1 calc R U . . .
H31B H 0.478774 0.523881 0.723972 0.084 Uiso 1 1 calc R U . . .
H31C H 0.345219 0.636731 0.716163 0.084 Uiso 1 1 calc R U . . .
C32 C -0.1133(5) 0.4749(4) 0.7812(2) 0.0430(12) Uani 1 1 d . . . . .
H32 H -0.048974 0.391731 0.776759 0.052 Uiso 1 1 calc R U . . .
C33 C -0.2146(6) 0.4810(6) 0.8323(3) 0.0619(16) Uani 1 1 d . . . . .
H33A H -0.168464 0.462377 0.867815 0.093 Uiso 1 1 calc R U . . .
H33B H -0.256488 0.424281 0.826791 0.093 Uiso 1 1 calc R U . . .
H33C H -0.283915 0.560115 0.834985 0.093 Uiso 1 1 calc R U . . .
C34 C -0.1854(6) 0.5109(5) 0.7262(3) 0.0591(16) Uani 1 1 d . . . . .
H34A H -0.228663 0.456127 0.718732 0.089 Uiso 1 1 calc R U . . .
H34B H -0.120293 0.509337 0.693750 0.089 Uiso 1 1 calc R U . . .
H34C H -0.253656 0.590257 0.730669 0.089 Uiso 1 1 calc R U . . .
C35 C 0.6124(5) 0.2450(5) 0.7297(2) 0.0417(11) Uani 1 1 d . . . . .
H35A H 0.667051 0.171694 0.748874 0.050 Uiso 1 1 calc R U . . .
H35B H 0.593596 0.310250 0.756934 0.050 Uiso 1 1 calc R U . . .
C36 C 0.6943(5) 0.2642(5) 0.6768(2) 0.0443(12) Uani 1 1 d . . . . .
H36A H 0.636281 0.332375 0.655180 0.053 Uiso 1 1 calc R U . . .
H36B H 0.768353 0.284152 0.689475 0.053 Uiso 1 1 calc R U . . .
C37 C 0.7536(5) 0.1605(4) 0.6364(2) 0.0454(12) Uani 1 1 d . . . . .
H37A H 0.679226 0.142670 0.622367 0.054 Uiso 1 1 calc R U . . .
H37B H 0.808410 0.091460 0.658375 0.054 Uiso 1 1 calc R U . . .
C38 C 0.8409(5) 0.1779(5) 0.5842(2) 0.0460(12) Uani 1 1 d . . . . .
H38A H 0.896218 0.100332 0.567272 0.055 Uiso 1 1 calc R U . . .
H38B H 0.902932 0.212236 0.597579 0.055 Uiso 1 1 calc R U . . .
C39 C 0.7354(5) 0.4205(4) 0.5461(2) 0.0400(11) Uani 1 1 d . . . . .
C40 C 0.6102(6) 0.5084(5) 0.5562(2) 0.0485(13) Uani 1 1 d . . . . .
H40 H 0.531981 0.490420 0.555697 0.058 Uiso 1 1 calc R U . . .
C41 C 0.5970(6) 0.6231(5) 0.5670(3) 0.0554(14) Uani 1 1 d . . . . .
H41 H 0.510295 0.682498 0.574122 0.067 Uiso 1 1 calc R U . . .
C42 C 0.7092(6) 0.6502(5) 0.5673(2) 0.0539(14) Uani 1 1 d . . . . .
H42 H 0.700280 0.728526 0.574213 0.065 Uiso 1 1 calc R U . . .
C43 C 0.8352(6) 0.5636(5) 0.5577(2) 0.0533(14) Uani 1 1 d . . . . .
H43 H 0.913038 0.582007 0.558321 0.064 Uiso 1 1 calc R U . . .
C44 C 0.8479(6) 0.4495(5) 0.5470(2) 0.0482(13) Uani 1 1 d . . . . .
H44 H 0.934875 0.390344 0.540154 0.058 Uiso 1 1 calc R U . . .
C45 C 0.8733(5) 0.2418(4) 0.4658(2) 0.0421(11) Uani 1 1 d . . . . .
C46 C 0.8297(6) 0.2858(5) 0.4131(2) 0.0518(13) Uani 1 1 d . . . . .
H46 H 0.737416 0.332260 0.410152 0.062 Uiso 1 1 calc R U . . .
C47 C 0.9186(6) 0.2635(6) 0.3638(3) 0.0604(15) Uani 1 1 d . . . . .
H47 H 0.887476 0.296739 0.327949 0.072 Uiso 1 1 calc R U . . .
C48 C 1.0518(6) 0.1931(5) 0.3672(3) 0.0564(15) Uani 1 1 d . . . . .
H48 H 1.111886 0.175213 0.333345 0.068 Uiso 1 1 calc R U . . .
C49 C 1.0973(6) 0.1490(5) 0.4192(2) 0.0521(13) Uani 1 1 d . . . . .
H49 H 1.189523 0.101755 0.421525 0.062 Uiso 1 1 calc R U . . .
C50 C 1.0095(5) 0.1728(5) 0.4690(2) 0.0481(13) Uani 1 1 d . . . . .
H50 H 1.042215 0.142233 0.505053 0.058 Uiso 1 1 calc R U . . .
C51 C 0.1075(5) 0.2054(5) 0.6895(2) 0.0430(12) Uani 1 1 d . . . . .
H51A H 0.075334 0.151734 0.713409 0.052 Uiso 1 1 calc R U . . .
H51B H 0.032818 0.281392 0.684462 0.052 Uiso 1 1 calc R U . . .
C52 C 0.1460(6) 0.4129(5) 0.6151(2) 0.0525(14) Uani 1 1 d . . . . .
H52A H 0.146349 0.435882 0.574422 0.079 Uiso 1 1 calc R U . . .
H52B H 0.144474 0.477614 0.638911 0.079 Uiso 1 1 calc R U . . .
H52C H 0.066191 0.394557 0.626167 0.079 Uiso 1 1 calc R U . . .
C53 C 0.3859(6) 0.3335(6) 0.5989(2) 0.0567(15) Uani 1 1 d . . . . .
H53A H 0.468023 0.264290 0.603006 0.085 Uiso 1 1 calc R U . . .
H53B H 0.391215 0.399800 0.619234 0.085 Uiso 1 1 calc R U . . .
H53C H 0.376280 0.352913 0.558005 0.085 Uiso 1 1 calc R U . . .
C54 C 0.2618(5) 0.2015(4) 0.6019(2) 0.0397(11) Uani 1 1 d . . . . .
C55 C 0.1788(5) 0.1533(4) 0.6351(2) 0.0428(11) Uani 1 1 d . . . . .
C56 C 0.1810(6) 0.0448(5) 0.6160(3) 0.0512(13) Uani 1 1 d . . . . .
H56 H 0.127016 0.009078 0.637267 0.061 Uiso 1 1 calc R U . . .
C57 C 0.2591(6) -0.0109(5) 0.5674(3) 0.0618(16) Uani 1 1 d . . . . .
H57 H 0.259532 -0.084567 0.556226 0.074 Uiso 1 1 calc R U . . .
C58 C 0.3367(6) 0.0404(5) 0.5350(3) 0.0619(17) Uani 1 1 d . . . . .
H58 H 0.388618 0.003092 0.501043 0.074 Uiso 1 1 calc R U . . .
C59 C 0.3383(6) 0.1460(5) 0.5523(2) 0.0515(13) Uani 1 1 d . . . . .
H59 H 0.391904 0.181010 0.530303 0.062 Uiso 1 1 calc R U . . .
C60 C 0.3693(6) -0.0654(4) 0.7363(3) 0.0489(13) Uani 1 1 d . U . . .
H60A H 0.285903 -0.056753 0.718553 0.059 Uiso 1 1 calc R U . . .
H60B H 0.351102 -0.062635 0.778710 0.059 Uiso 1 1 calc R U . . .
C61 C 0.4792(9) -0.1763(7) 0.7180(5) 0.106(3) Uani 1 1 d . U . . .
H61A H 0.503545 -0.229908 0.751425 0.127 Uiso 1 1 calc R U . . .
H61B H 0.449839 -0.215076 0.688405 0.127 Uiso 1 1 calc R U . . .
C62 C 0.5933(7) -0.1507(5) 0.6949(3) 0.076(2) Uani 1 1 d . U . . .
H62A H 0.638641 -0.200407 0.660880 0.091 Uiso 1 1 calc R U . . .
H62B H 0.658718 -0.164430 0.724200 0.091 Uiso 1 1 calc R U . . .
C63 C 0.5378(5) -0.0253(5) 0.6784(2) 0.0485(13) Uani 1 1 d . . . . .
H63A H 0.602390 0.012363 0.683890 0.058 Uiso 1 1 calc R U . . .
H63B H 0.516809 -0.016451 0.637535 0.058 Uiso 1 1 calc R U . . .
N1 N 0.2523(4) 0.1991(3) 0.82080(16) 0.0325(8) Uani 1 1 d . . . . .
N2 N 0.1824(4) 0.3833(3) 0.78748(15) 0.0306(8) Uani 1 1 d . . . . .
N3 N 0.0723(4) 0.2626(4) 1.00105(19) 0.0475(11) Uani 1 1 d . . . . .
N4 N 0.2682(4) 0.3084(4) 0.62402(17) 0.0410(9) Uani 1 1 d . . . . .
O1 O 0.4168(3) 0.0260(3) 0.71626(15) 0.0415(8) Uani 1 1 d . . . . .
O2 O 0.4920(3) 0.2376(3) 0.71858(14) 0.0403(8) Uani 1 1 d . . . . .
P1 P 0.74534(13) 0.27323(11) 0.52754(6) 0.0413(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -21.3766 3.7544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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
O2 Lu1 N1 107.70(13) . . ?
O2 Lu1 O1 87.09(12) . . ?
N1 Lu1 O1 88.49(12) . . ?
O2 Lu1 N2 101.95(13) . . ?
N1 Lu1 N2 57.58(12) . . ?
O1 Lu1 N2 146.07(12) . . ?
O2 Lu1 C51 155.99(15) . . ?
N1 Lu1 C51 95.68(15) . . ?
O1 Lu1 C51 88.14(15) . . ?
N2 Lu1 C51 95.07(15) . . ?
O2 Lu1 N4 90.32(13) . . ?
N1 Lu1 N4 157.16(13) . . ?
O1 Lu1 N4 106.78(13) . . ?
N2 Lu1 N4 105.81(13) . . ?
C51 Lu1 N4 68.63(15) . . ?
O2 Lu1 C1 107.84(13) . . ?
N1 Lu1 C1 28.96(13) . . ?
O1 Lu1 C1 117.43(12) . . ?
N2 Lu1 C1 28.65(12) . . ?
C51 Lu1 C1 95.23(15) . . ?
N4 Lu1 C1 132.44(13) . . ?
O2 Lu1 C55 127.33(14) . . ?
N1 Lu1 C55 119.94(14) . . ?
O1 Lu1 C55 73.74(13) . . ?
N2 Lu1 C55 121.32(13) . . ?
C51 Lu1 C55 29.47(15) . . ?
N4 Lu1 C55 52.12(14) . . ?
C1 Lu1 C55 124.64(14) . . ?
N2 C1 N1 114.5(4) . . ?
N2 C1 C2 124.1(4) . . ?
N1 C1 C2 121.4(4) . . ?
N2 C1 Lu1 58.3(2) . . ?
N1 C1 Lu1 56.3(2) . . ?
C2 C1 Lu1 177.2(3) . . ?
C3 C2 C1 116.0(4) . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 C8 118.7(5) . . ?
C4 C3 C2 121.1(4) . . ?
C8 C3 C2 120.0(4) . . ?
C3 C4 C5 122.0(5) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 119.1(6) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 121.3(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C7 118.9(5) . . ?
C3 C8 N3 118.6(5) . . ?
C7 C8 N3 122.5(5) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.0(4) . . ?
C12 C11 N1 118.8(4) . . ?
C16 C11 N1 120.5(4) . . ?
C13 C12 C11 118.9(5) . . ?
C13 C12 C20 119.4(4) . . ?
C11 C12 C20 121.7(4) . . ?
C14 C13 C12 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 118.6(5) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C16 122.1(5) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 118.2(5) . . ?
C15 C16 C17 118.0(5) . . ?
C11 C16 C17 123.8(4) . . ?
C16 C17 C18 111.5(5) . . ?
C16 C17 C19 111.1(4) . . ?
C18 C17 C19 109.1(5) . . ?
C16 C17 H17 108.4 . . ?
C18 C17 H17 108.4 . . ?
C19 C17 H17 108.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 C22 111.5(4) . . ?
C12 C20 C21 111.1(4) . . ?
C22 C20 C21 109.6(4) . . ?
C12 C20 H20 108.2 . . ?
C22 C20 H20 108.2 . . ?
C21 C20 H20 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 119.6(4) . . ?
C28 C23 N2 120.8(4) . . ?
C24 C23 N2 119.5(4) . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 C29 119.6(4) . . ?
C23 C24 C29 121.5(4) . . ?
C26 C25 C24 122.0(5) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 119.0(4) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 121.5(5) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C23 119.0(4) . . ?
C27 C28 C32 117.8(4) . . ?
C23 C28 C32 123.2(4) . . ?
C31 C29 C24 109.7(4) . . ?
C31 C29 C30 110.7(4) . . ?
C24 C29 C30 112.9(4) . . ?
C31 C29 H29 107.8 . . ?
C24 C29 H29 107.8 . . ?
C30 C29 H29 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 109.9(5) . . ?
C34 C32 C28 110.0(4) . . ?
C33 C32 C28 112.4(4) . . ?
C34 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
C28 C32 H32 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C35 C36 114.6(4) . . ?
O2 C35 H35A 108.6 . . ?
C36 C35 H35A 108.6 . . ?
O2 C35 H35B 108.6 . . ?
C36 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C37 C36 C35 114.7(4) . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 C38 114.7(4) . . ?
C36 C37 H37A 108.6 . . ?
C38 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 P1 114.2(4) . . ?
C37 C38 H38A 108.7 . . ?
P1 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
P1 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C44 118.2(5) . . ?
C40 C39 P1 118.7(4) . . ?
C44 C39 P1 123.0(4) . . ?
C39 C40 C41 121.0(5) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.9(5) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 119.9(5) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 121.0(5) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C46 C45 C50 118.4(5) . . ?
C46 C45 P1 117.1(4) . . ?
C50 C45 P1 124.4(4) . . ?
C45 C46 C47 121.0(5) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C48 C47 C46 120.0(6) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 119.8(5) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.6(5) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C45 120.0(5) . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C55 C51 Lu1 93.7(3) . . ?
C55 C51 H51A 113.0 . . ?
Lu1 C51 H51A 113.0 . . ?
C55 C51 H51B 113.0 . . ?
Lu1 C51 H51B 113.0 . . ?
H51A C51 H51B 110.4 . . ?
N4 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 H53A 109.5 . . ?
N4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C59 C54 C55 121.4(5) . . ?
C59 C54 N4 122.2(5) . . ?
C55 C54 N4 116.3(4) . . ?
C54 C55 C56 116.2(5) . . ?
C54 C55 C51 121.7(5) . . ?
C56 C55 C51 121.7(5) . . ?
C54 C55 Lu1 78.3(3) . . ?
C56 C55 Lu1 135.2(4) . . ?
C51 C55 Lu1 56.9(3) . . ?
C57 C56 C55 122.1(6) . . ?
C57 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
C56 C57 C58 120.1(5) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C59 C58 C57 119.7(5) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C54 120.4(6) . . ?
C58 C59 H59 119.8 . . ?
C54 C59 H59 119.8 . . ?
O1 C60 C61 105.1(5) . . ?
O1 C60 H60A 110.7 . . ?
C61 C60 H60A 110.7 . . ?
O1 C60 H60B 110.7 . . ?
C61 C60 H60B 110.7 . . ?
H60A C60 H60B 108.8 . . ?
C62 C61 C60 108.8(6) . . ?
C62 C61 H61A 109.9 . . ?
C60 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
C60 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C61 C62 C63 105.1(6) . . ?
C61 C62 H62A 110.7 . . ?
C63 C62 H62A 110.7 . . ?
C61 C62 H62B 110.7 . . ?
C63 C62 H62B 110.7 . . ?
H62A C62 H62B 108.8 . . ?
O1 C63 C62 104.9(4) . . ?
O1 C63 H63A 110.8 . . ?
C62 C63 H63A 110.8 . . ?
O1 C63 H63B 110.8 . . ?
C62 C63 H63B 110.8 . . ?
H63A C63 H63B 108.8 . . ?
C1 N1 C11 124.8(4) . . ?
C1 N1 Lu1 94.8(3) . . ?
C11 N1 Lu1 140.0(3) . . ?
C1 N2 C23 121.5(4) . . ?
C1 N2 Lu1 93.0(3) . . ?
C23 N2 Lu1 144.9(3) . . ?
C8 N3 C10 114.4(5) . . ?
C8 N3 C9 113.0(5) . . ?
C10 N3 C9 111.9(5) . . ?
C54 N4 C52 112.6(4) . . ?
C54 N4 C53 113.5(4) . . ?
C52 N4 C53 107.9(4) . . ?
C54 N4 Lu1 93.5(3) . . ?
C52 N4 Lu1 118.6(3) . . ?
C53 N4 Lu1 110.3(3) . . ?
C63 O1 C60 108.9(4) . . ?
C63 O1 Lu1 121.7(3) . . ?
C60 O1 Lu1 128.3(3) . . ?
C35 O2 Lu1 165.0(3) . . ?
C39 P1 C45 99.2(2) . . ?
C39 P1 C38 104.1(2) . . ?
C45 P1 C38 102.0(2) . . ?
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 O2 2.044(3) . ?
Lu1 N1 2.299(4) . ?
Lu1 O1 2.316(3) . ?
Lu1 N2 2.347(3) . ?
Lu1 C51 2.476(5) . ?
Lu1 N4 2.535(4) . ?
Lu1 C1 2.755(4) . ?
Lu1 C55 2.951(5) . ?
C1 N2 1.323(6) . ?
C1 N1 1.338(5) . ?
C1 C2 1.512(6) . ?
C2 C3 1.501(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.385(7) . ?
C3 C8 1.401(7) . ?
C4 C5 1.391(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(8) . ?
C7 H7 0.9500 . ?
C8 N3 1.428(7) . ?
C9 N3 1.454(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.452(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.404(7) . ?
C11 C16 1.413(7) . ?
C11 N1 1.426(6) . ?
C12 C13 1.388(7) . ?
C12 C20 1.521(7) . ?
C13 C14 1.371(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.525(7) . ?
C17 C18 1.533(7) . ?
C17 C19 1.537(8) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.525(7) . ?
C20 C21 1.534(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.406(6) . ?
C23 C24 1.414(6) . ?
C23 N2 1.421(5) . ?
C24 C25 1.387(7) . ?
C24 C29 1.524(7) . ?
C25 C26 1.372(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(6) . ?
C27 H27 0.9500 . ?
C28 C32 1.527(7) . ?
C29 C31 1.522(7) . ?
C29 C30 1.537(7) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.523(8) . ?
C32 C33 1.525(8) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O2 1.382(6) . ?
C35 C36 1.516(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.513(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.529(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 P1 1.846(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.382(7) . ?
C39 C44 1.389(7) . ?
C39 P1 1.840(5) . ?
C40 C41 1.395(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.371(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.375(7) . ?
C45 C50 1.400(7) . ?
C45 P1 1.844(5) . ?
C46 C47 1.392(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.365(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C55 1.455(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 N4 1.480(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N4 1.482(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C59 1.393(7) . ?
C54 C55 1.413(7) . ?
C54 N4 1.458(6) . ?
C55 C56 1.414(7) . ?
C56 C57 1.382(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(8) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 O1 1.449(6) . ?
C60 C61 1.477(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.437(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.482(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O1 1.447(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
