#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:05:58 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717612.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_7717612
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_moiety         'C64 H85 Lu N4 P'
_chemical_formula_sum            'C64 H85 Lu N4 P'
_chemical_formula_weight         1116.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2l67km
_audit_creation_date             2024-10-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-10-08 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.79(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.962(8)
_cell_length_b                   19.845(12)
_cell_length_c                   22.439(14)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      26.970
_cell_measurement_theta_min      2.240
_cell_volume                     5704(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      198.0
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59596
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.207
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.801
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1605 before and 0.0828 after correction. The Ratio of minimum to maximum transmission is 0.8547. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0257P)²+4.3789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7665
_reflns_number_total             10112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03060e2.cif
_cod_data_source_block           mo_220627a_1_a
_cod_depositor_comments
'Adding full bibliography for 7717606--7717614.cif.'
_cod_database_code               7717612
_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.
;
_shelx_estimated_absorpt_t_max   0.948
_shelx_estimated_absorpt_t_min   0.693
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C21(H21), C24(H24), C33(H33), C47(H47), C50(H50), C59(H59),
 C62(H62)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C43(H43), C44(H44), C45(H45), C55(H55), C56(H56), C57(H57)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C13(H13a,H13b,
 H13c), C14(H14a,H14b,H14c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C25(H25a,
 H25b,H25c), C26(H26a,H26b,H26c), C40(H40a,H40b,H40c), C48(H48a,H48b,H48c),
 C49(H49a,H49b,H49c), C51(H51a,H51b,H51c), C52(H52a,H52b,H52c), C60(H60a,H60b,
 H60c), C61(H61a,H61b,H61c), C63(H63a,H63b,H63c), C64(H64a,H64b,H64c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.63655(2) 0.75723(2) 0.33580(2) 0.02225(6) Uani 1 1 d . . . . .
C1 C 0.5950(4) 0.8249(2) 0.2519(2) 0.0498(13) Uani 1 1 d . . . . .
H1A H 0.519131 0.831000 0.243351 0.075 Uiso 1 1 calc GR . . . .
H1B H 0.619289 0.803516 0.217166 0.075 Uiso 1 1 calc GR . . . .
H1C H 0.628876 0.868847 0.259463 0.075 Uiso 1 1 calc GR . . . .
C2 C 0.8486(3) 0.74864(17) 0.36966(16) 0.0213(8) Uani 1 1 d . . . . .
C3 C 0.8212(3) 0.62634(17) 0.36011(19) 0.0244(9) Uani 1 1 d . . . . .
C4 C 0.8235(3) 0.59948(18) 0.3021(2) 0.0287(10) Uani 1 1 d . . . . .
C5 C 0.8534(3) 0.5324(2) 0.2979(2) 0.0404(12) Uani 1 1 d . . . . .
H5 H 0.856914 0.513441 0.259348 0.048 Uiso 1 1 calc R . . . .
C6 C 0.8779(4) 0.4932(2) 0.3488(3) 0.0447(13) Uani 1 1 d . . . . .
H6 H 0.899193 0.447753 0.345149 0.054 Uiso 1 1 calc R . . . .
C7 C 0.8716(3) 0.5194(2) 0.4044(2) 0.0401(12) Uani 1 1 d . . . . .
H7 H 0.888436 0.491731 0.439107 0.048 Uiso 1 1 calc R . . . .
C8 C 0.8410(3) 0.58604(18) 0.4114(2) 0.0293(10) Uani 1 1 d . . . . .
C9 C 0.8254(4) 0.6108(2) 0.4736(2) 0.0369(11) Uani 1 1 d . . . . .
H9 H 0.818175 0.660907 0.471523 0.044 Uiso 1 1 calc R . . . .
C10 C 0.9158(4) 0.5944(3) 0.5227(2) 0.0545(14) Uani 1 1 d . . . . .
H10A H 0.921393 0.545448 0.527829 0.082 Uiso 1 1 calc GR . . . .
H10B H 0.903709 0.615190 0.560623 0.082 Uiso 1 1 calc GR . . . .
H10C H 0.980668 0.612036 0.511301 0.082 Uiso 1 1 calc GR . . . .
C11 C 0.7251(4) 0.5823(2) 0.4909(2) 0.0460(12) Uani 1 1 d . . . . .
H11A H 0.665222 0.599163 0.462862 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.718617 0.596519 0.532009 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.726792 0.533021 0.489015 0.069 Uiso 1 1 calc GR . . . .
C12 C 0.7922(3) 0.6412(2) 0.2464(2) 0.0359(11) Uani 1 1 d . . . . .
H12 H 0.811569 0.688992 0.256943 0.043 Uiso 1 1 calc R . . . .
C13 C 0.8452(4) 0.6220(3) 0.1925(2) 0.0577(15) Uani 1 1 d . . . . .
H13A H 0.921081 0.621839 0.204718 0.087 Uiso 1 1 calc GR . . . .
H13B H 0.826468 0.654712 0.159980 0.087 Uiso 1 1 calc GR . . . .
H13C H 0.822018 0.576949 0.178302 0.087 Uiso 1 1 calc GR . . . .
C14 C 0.6741(4) 0.6387(2) 0.2289(2) 0.0515(13) Uani 1 1 d . . . . .
H14A H 0.653762 0.595078 0.210254 0.077 Uiso 1 1 calc GR . . . .
H14B H 0.651464 0.674933 0.200202 0.077 Uiso 1 1 calc GR . . . .
H14C H 0.641030 0.644460 0.265044 0.077 Uiso 1 1 calc GR . . . .
C15 C 0.8505(3) 0.86993(17) 0.35887(19) 0.0239(9) Uani 1 1 d . . . . .
C16 C 0.8559(3) 0.91554(18) 0.40758(19) 0.0274(10) Uani 1 1 d . . . . .
C17 C 0.9114(4) 0.9750(2) 0.4037(2) 0.0411(12) Uani 1 1 d . . . . .
H17 H 0.917041 1.006343 0.436101 0.049 Uiso 1 1 calc R . . . .
C18 C 0.9580(4) 0.9896(2) 0.3547(2) 0.0483(13) Uani 1 1 d . . . . .
H18 H 0.998556 1.029431 0.354309 0.058 Uiso 1 1 calc R . . . .
C19 C 0.9467(4) 0.9473(2) 0.3061(2) 0.0421(12) Uani 1 1 d . . . . .
H19 H 0.976617 0.959391 0.271488 0.051 Uiso 1 1 calc R . . . .
C20 C 0.8923(3) 0.88701(18) 0.3064(2) 0.0320(10) Uani 1 1 d . . . . .
C21 C 0.8756(4) 0.8460(2) 0.2487(2) 0.0409(12) Uani 1 1 d . . . . .
H21 H 0.831134 0.806219 0.255066 0.049 Uiso 1 1 calc R . . . .
C22 C 0.9781(4) 0.8198(3) 0.2305(3) 0.0647(16) Uani 1 1 d . . . . .
H22A H 1.021495 0.858014 0.222142 0.097 Uiso 1 1 calc GR . . . .
H22B H 0.962393 0.791729 0.194308 0.097 Uiso 1 1 calc GR . . . .
H22C H 1.015651 0.792856 0.263514 0.097 Uiso 1 1 calc GR . . . .
C23 C 0.8196(4) 0.8865(2) 0.1964(2) 0.0517(13) Uani 1 1 d . . . . .
H23A H 0.755117 0.905260 0.207336 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.802584 0.857200 0.161070 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.864798 0.923277 0.186810 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.7961(4) 0.90368(19) 0.4585(2) 0.0349(11) Uani 1 1 d . . . . .
H24 H 0.795387 0.854065 0.466232 0.042 Uiso 1 1 calc R . . . .
C25 C 0.8395(4) 0.9381(2) 0.5170(2) 0.0567(15) Uani 1 1 d . . . . .
H25A H 0.913089 0.925932 0.528467 0.085 Uiso 1 1 calc GR . . . .
H25B H 0.800014 0.923754 0.548757 0.085 Uiso 1 1 calc GR . . . .
H25C H 0.833394 0.987089 0.511879 0.085 Uiso 1 1 calc GR . . . .
C26 C 0.6838(4) 0.9264(2) 0.4388(2) 0.0490(13) Uani 1 1 d . . . . .
H26A H 0.682603 0.974703 0.429824 0.074 Uiso 1 1 calc GR . . . .
H26B H 0.642864 0.917561 0.471239 0.074 Uiso 1 1 calc GR . . . .
H26C H 0.653694 0.901378 0.402600 0.074 Uiso 1 1 calc GR . . . .
C27 C 1.0206(3) 0.78811(19) 0.4588(2) 0.0327(10) Uani 1 1 d . . . . .
C28 C 0.9611(4) 0.7725(2) 0.5029(2) 0.0430(12) Uani 1 1 d . . . . .
H28 H 0.899609 0.746182 0.492930 0.052 Uiso 1 1 calc R . . . .
C29 C 0.9902(4) 0.7948(2) 0.5612(2) 0.0545(14) Uani 1 1 d . . . . .
H29 H 0.948658 0.783649 0.591265 0.065 Uiso 1 1 calc R . . . .
C30 C 1.0788(5) 0.8330(3) 0.5762(3) 0.0646(17) Uani 1 1 d . . . . .
H30 H 1.098682 0.848373 0.616443 0.078 Uiso 1 1 calc R . . . .
C31 C 1.1377(4) 0.8485(3) 0.5327(3) 0.0672(18) Uani 1 1 d . . . . .
H31 H 1.199751 0.874169 0.543046 0.081 Uiso 1 1 calc R . . . .
C32 C 1.1086(4) 0.8273(2) 0.4739(3) 0.0522(14) Uani 1 1 d . . . . .
H32 H 1.149126 0.839836 0.443763 0.063 Uiso 1 1 calc R . . . .
C33 C 1.0590(3) 0.67549(19) 0.3874(2) 0.0333(11) Uani 1 1 d . . . . .
H33 H 0.993975 0.651031 0.393457 0.040 Uiso 1 1 calc R . . . .
C34 C 1.1153(3) 0.6512(2) 0.4406(2) 0.0384(11) Uani 1 1 d . . . . .
H34 H 1.112381 0.674232 0.477425 0.046 Uiso 1 1 calc R . . . .
C35 C 1.1757(4) 0.5936(2) 0.4404(3) 0.0483(14) Uani 1 1 d . . . . .
H35 H 1.214374 0.577684 0.477084 0.058 Uiso 1 1 calc R . . . .
C36 C 1.1800(4) 0.5594(2) 0.3878(3) 0.0513(15) Uani 1 1 d . . . . .
H36 H 1.220534 0.519501 0.388244 0.062 Uiso 1 1 calc R . . . .
C37 C 1.1261(4) 0.5828(2) 0.3346(3) 0.0489(14) Uani 1 1 d . . . . .
H37 H 1.128988 0.559078 0.298127 0.059 Uiso 1 1 calc R . . . .
C38 C 1.0675(3) 0.6410(2) 0.3340(2) 0.0418(12) Uani 1 1 d . . . . .
H38 H 1.032289 0.657846 0.296764 0.050 Uiso 1 1 calc R . . . .
C39 C 0.4528(3) 0.72403(18) 0.37002(18) 0.0241(9) Uani 1 1 d . . . . .
C40 C 0.3473(3) 0.7111(2) 0.3875(2) 0.0396(11) Uani 1 1 d . . . . .
H40A H 0.354444 0.704747 0.431251 0.059 Uiso 1 1 calc GR . . . .
H40B H 0.317087 0.670413 0.367047 0.059 Uiso 1 1 calc GR . . . .
H40C H 0.301495 0.749631 0.375616 0.059 Uiso 1 1 calc GR . . . .
C41 C 0.5184(3) 0.8011(2) 0.5006(2) 0.0337(10) Uani 1 1 d . . . . .
C42 C 0.4820(3) 0.81601(18) 0.44060(19) 0.0278(9) Uani 1 1 d . . . . .
C43 C 0.4929(4) 0.8445(2) 0.5452(2) 0.0466(13) Uani 1 1 d . . . . .
H43 H 0.516375 0.834710 0.586526 0.056 Uiso 1 1 calc R . . . .
C44 C 0.4339(4) 0.9014(2) 0.5297(2) 0.0519(14) Uani 1 1 d . . . . .
H44 H 0.418108 0.931063 0.560227 0.062 Uiso 1 1 calc R . . . .
C45 C 0.3983(4) 0.9153(2) 0.4707(2) 0.0469(13) Uani 1 1 d . . . . .
H45 H 0.356856 0.954347 0.460754 0.056 Uiso 1 1 calc R . . . .
C46 C 0.4214(3) 0.8734(2) 0.4247(2) 0.0370(11) Uani 1 1 d . . . . .
C47 C 0.3819(4) 0.8920(2) 0.3593(2) 0.0445(12) Uani 1 1 d . . . . .
H47 H 0.403592 0.855378 0.333197 0.053 Uiso 1 1 calc R . . . .
C48 C 0.4304(5) 0.9571(3) 0.3421(3) 0.0741(18) Uani 1 1 d . . . . .
H48A H 0.412639 0.993549 0.368147 0.111 Uiso 1 1 calc GR . . . .
H48B H 0.403644 0.967865 0.299943 0.111 Uiso 1 1 calc GR . . . .
H48C H 0.506476 0.951982 0.347006 0.111 Uiso 1 1 calc GR . . . .
C49 C 0.2636(4) 0.8976(3) 0.3462(3) 0.0684(17) Uani 1 1 d . . . . .
H49A H 0.240428 0.934267 0.370270 0.103 Uiso 1 1 calc GR . . . .
H49B H 0.232240 0.855136 0.356627 0.103 Uiso 1 1 calc GR . . . .
H49C H 0.241976 0.907128 0.303253 0.103 Uiso 1 1 calc GR . . . .
C50 C 0.5832(3) 0.7387(2) 0.5195(2) 0.0375(10) Uani 1 1 d . . . . .
H50 H 0.602792 0.718316 0.482038 0.045 Uiso 1 1 calc R . . . .
C51 C 0.6831(4) 0.7556(2) 0.5603(3) 0.0677(17) Uani 1 1 d . . . . .
H51A H 0.666889 0.772812 0.598742 0.102 Uiso 1 1 calc GR . . . .
H51B H 0.721283 0.789930 0.541147 0.102 Uiso 1 1 calc GR . . . .
H51C H 0.726082 0.714913 0.567597 0.102 Uiso 1 1 calc GR . . . .
C52 C 0.5218(5) 0.6867(2) 0.5477(3) 0.0735(19) Uani 1 1 d . . . . .
H52A H 0.503124 0.704487 0.585396 0.110 Uiso 1 1 calc GR . . . .
H52B H 0.564068 0.645923 0.556226 0.110 Uiso 1 1 calc GR . . . .
H52C H 0.458055 0.675800 0.519930 0.110 Uiso 1 1 calc GR . . . .
C53 C 0.4322(3) 0.63774(18) 0.29406(19) 0.0268(9) Uani 1 1 d . . . . .
C54 C 0.4498(3) 0.56930(19) 0.3065(2) 0.0311(10) Uani 1 1 d . . . . .
C55 C 0.3939(4) 0.5220(2) 0.2693(2) 0.0452(13) Uani 1 1 d . . . . .
H55 H 0.406216 0.475425 0.277303 0.054 Uiso 1 1 calc R . . . .
C56 C 0.3216(4) 0.5407(2) 0.2215(2) 0.0500(14) Uani 1 1 d . . . . .
H56 H 0.283088 0.507538 0.196881 0.060 Uiso 1 1 calc R . . . .
C57 C 0.3051(4) 0.6076(2) 0.2095(2) 0.0466(13) Uani 1 1 d . . . . .
H57 H 0.255000 0.620416 0.175942 0.056 Uiso 1 1 calc R . . . .
C58 C 0.3593(3) 0.6577(2) 0.2448(2) 0.0344(10) Uani 1 1 d . . . . .
C59 C 0.3377(4) 0.7309(2) 0.2282(2) 0.0427(11) Uani 1 1 d . . . . .
H59 H 0.382288 0.759102 0.258897 0.051 Uiso 1 1 calc R . . . .
C60 C 0.3683(5) 0.7467(3) 0.1672(2) 0.0650(16) Uani 1 1 d . . . . .
H60A H 0.325449 0.719856 0.136064 0.097 Uiso 1 1 calc GR . . . .
H60B H 0.442115 0.735747 0.167652 0.097 Uiso 1 1 calc GR . . . .
H60C H 0.356965 0.794722 0.158309 0.097 Uiso 1 1 calc GR . . . .
C61 C 0.2247(4) 0.7500(2) 0.2296(3) 0.0633(16) Uani 1 1 d . . . . .
H61A H 0.179331 0.724749 0.198465 0.095 Uiso 1 1 calc GR . . . .
H61B H 0.215545 0.798402 0.222060 0.095 Uiso 1 1 calc GR . . . .
H61C H 0.206347 0.739119 0.269312 0.095 Uiso 1 1 calc GR . . . .
C62 C 0.5261(3) 0.54557(19) 0.3601(2) 0.0352(11) Uani 1 1 d . . . . .
H62 H 0.574564 0.583875 0.373013 0.042 Uiso 1 1 calc R . . . .
C63 C 0.4694(4) 0.5284(3) 0.4132(3) 0.0607(15) Uani 1 1 d . . . . .
H63A H 0.433290 0.568567 0.424880 0.091 Uiso 1 1 calc GR . . . .
H63B H 0.520159 0.513091 0.447387 0.091 Uiso 1 1 calc GR . . . .
H63C H 0.418366 0.492583 0.401244 0.091 Uiso 1 1 calc GR . . . .
C64 C 0.5920(4) 0.4866(2) 0.3463(3) 0.0564(15) Uani 1 1 d . . . . .
H64A H 0.547307 0.447080 0.336428 0.085 Uiso 1 1 calc GR . . . .
H64B H 0.644266 0.476633 0.381586 0.085 Uiso 1 1 calc GR . . . .
H64C H 0.627295 0.497725 0.311937 0.085 Uiso 1 1 calc GR . . . .
N1 N 0.7973(2) 0.80718(14) 0.36367(15) 0.0227(7) Uani 1 1 d . . . . .
N2 N 0.7872(2) 0.69474(14) 0.36320(15) 0.0219(7) Uani 1 1 d . . . . .
N3 N 0.5142(2) 0.77402(14) 0.39501(15) 0.0248(7) Uani 1 1 d . . . . .
N4 N 0.4933(2) 0.68710(14) 0.33003(15) 0.0246(8) Uani 1 1 d . . . . .
P1 P 0.99452(8) 0.75722(5) 0.38085(5) 0.0281(2) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C1 Lu1 C2 111.18(15) . . ?
C1 Lu1 C39 105.57(15) . . ?
C1 Lu1 N2 127.61(16) . . ?
C39 Lu1 C2 142.95(11) . . ?
N1 Lu1 C1 93.43(15) . . ?
N1 Lu1 C2 29.06(10) . . ?
N1 Lu1 C39 146.05(12) . . ?
N1 Lu1 N2 57.84(11) . . ?
N1 Lu1 N4 163.78(11) . . ?
N2 Lu1 C2 28.88(10) . . ?
N2 Lu1 C39 122.68(11) . . ?
N3 Lu1 C1 107.38(16) . . ?
N3 Lu1 C2 127.89(12) . . ?
N3 Lu1 C39 29.75(11) . . ?
N3 Lu1 N1 117.81(12) . . ?
N3 Lu1 N2 124.47(12) . . ?
N3 Lu1 N4 59.17(11) . . ?
N4 Lu1 C1 102.68(15) . . ?
N4 Lu1 C2 137.85(11) . . ?
N4 Lu1 C39 29.51(11) . . ?
N4 Lu1 N2 109.29(11) . . ?
Lu1 C1 H1A 109.5 . . ?
Lu1 C1 H1B 109.5 . . ?
Lu1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 Lu1 57.00(18) . . ?
N1 C2 P1 114.2(3) . . ?
N2 C2 Lu1 57.43(18) . . ?
N2 C2 N1 114.2(3) . . ?
N2 C2 P1 131.5(3) . . ?
P1 C2 Lu1 167.94(18) . . ?
C4 C3 N2 116.9(3) . . ?
C8 C3 C4 121.2(3) . . ?
C8 C3 N2 121.6(4) . . ?
C3 C4 C12 121.2(3) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 C12 120.8(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 118.1(4) . . ?
C3 C8 C9 122.6(3) . . ?
C7 C8 C9 119.2(4) . . ?
C8 C9 H9 107.6 . . ?
C8 C9 C11 110.7(4) . . ?
C10 C9 C8 113.6(4) . . ?
C10 C9 H9 107.6 . . ?
C10 C9 C11 109.3(4) . . ?
C11 C9 H9 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12 107.4 . . ?
C4 C12 C13 115.1(4) . . ?
C4 C12 C14 109.2(4) . . ?
C13 C12 H12 107.4 . . ?
C14 C12 H12 107.4 . . ?
C14 C12 C13 110.2(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 117.7(4) . . ?
C20 C15 C16 120.8(3) . . ?
C20 C15 N1 121.4(3) . . ?
C15 C16 C24 121.4(3) . . ?
C17 C16 C15 117.4(4) . . ?
C17 C16 C24 121.0(4) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C21 124.1(4) . . ?
C19 C20 C15 118.0(4) . . ?
C19 C20 C21 117.7(4) . . ?
C20 C21 H21 108.1 . . ?
C20 C21 C22 113.1(4) . . ?
C22 C21 H21 108.1 . . ?
C23 C21 C20 111.4(4) . . ?
C23 C21 H21 108.1 . . ?
C23 C21 C22 107.8(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24 107.9 . . ?
C16 C24 C25 115.2(4) . . ?
C16 C24 C26 108.4(4) . . ?
C25 C24 H24 107.9 . . ?
C25 C24 C26 109.3(4) . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 118.9(5) . . ?
C28 C27 P1 124.5(3) . . ?
C32 C27 P1 116.6(4) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(6) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(5) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 120.9(5) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C31 120.1(5) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 H33 93.3 . . ?
C34 C33 C38 117.9(4) . . ?
C34 C33 P1 123.6(4) . . ?
C38 C33 H33 93.3 . . ?
C38 C33 P1 117.6(3) . . ?
P1 C33 H33 93.3 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(5) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 119.4 . . ?
C37 C38 C33 121.1(5) . . ?
C37 C38 H38 119.4 . . ?
C40 C39 Lu1 175.4(3) . . ?
N3 C39 Lu1 56.2(2) . . ?
N3 C39 C40 121.6(4) . . ?
N4 C39 Lu1 58.92(19) . . ?
N4 C39 C40 123.6(3) . . ?
N4 C39 N3 114.8(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C43 118.8(4) . . ?
C42 C41 C50 122.4(4) . . ?
C43 C41 C50 118.9(4) . . ?
C41 C42 C46 121.0(4) . . ?
C41 C42 N3 118.4(3) . . ?
C46 C42 N3 120.4(4) . . ?
C41 C43 H43 119.8 . . ?
C44 C43 C41 120.3(5) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.3(4) . . ?
C46 C45 H45 119.3 . . ?
C42 C46 C47 122.4(4) . . ?
C45 C46 C42 118.2(4) . . ?
C45 C46 C47 119.4(4) . . ?
C46 C47 H47 107.8 . . ?
C48 C47 C46 111.2(4) . . ?
C48 C47 H47 107.8 . . ?
C48 C47 C49 109.5(4) . . ?
C49 C47 C46 112.6(4) . . ?
C49 C47 H47 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C41 C50 H50 107.2 . . ?
C51 C50 C41 112.1(4) . . ?
C51 C50 H50 107.2 . . ?
C52 C50 C41 111.8(4) . . ?
C52 C50 H50 107.2 . . ?
C52 C50 C51 111.0(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N4 119.6(4) . . ?
C58 C53 C54 120.2(4) . . ?
C58 C53 N4 120.1(3) . . ?
C53 C54 C62 121.9(3) . . ?
C55 C54 C53 118.9(4) . . ?
C55 C54 C62 119.1(4) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.5(4) . . ?
C56 C55 H55 119.2 . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.2(4) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 119.0 . . ?
C56 C57 C58 122.1(5) . . ?
C58 C57 H57 119.0 . . ?
C53 C58 C59 122.9(4) . . ?
C57 C58 C53 118.0(4) . . ?
C57 C58 C59 119.1(4) . . ?
C58 C59 H59 107.6 . . ?
C58 C59 C60 110.9(4) . . ?
C58 C59 C61 112.2(4) . . ?
C60 C59 H59 107.6 . . ?
C60 C59 C61 110.7(4) . . ?
C61 C59 H59 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54 C62 H62 107.4 . . ?
C54 C62 C63 110.7(4) . . ?
C63 C62 H62 107.4 . . ?
C64 C62 C54 113.6(4) . . ?
C64 C62 H62 107.4 . . ?
C64 C62 C63 110.0(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C2 N1 Lu1 93.9(2) . . ?
C2 N1 C15 121.6(3) . . ?
C15 N1 Lu1 141.0(2) . . ?
C2 N2 Lu1 93.7(2) . . ?
C2 N2 C3 125.9(3) . . ?
C3 N2 Lu1 138.4(2) . . ?
C39 N3 Lu1 94.1(2) . . ?
C39 N3 C42 120.7(3) . . ?
C42 N3 Lu1 145.1(2) . . ?
C39 N4 Lu1 91.6(2) . . ?
C39 N4 C53 121.2(3) . . ?
C53 N4 Lu1 144.7(3) . . ?
C27 P1 C2 101.12(18) . . ?
C33 P1 C2 111.76(17) . . ?
C33 P1 C27 101.9(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 C1 2.308(4) . ?
Lu1 C2 2.742(4) . ?
Lu1 C39 2.694(4) . ?
Lu1 N1 2.305(3) . ?
Lu1 N2 2.316(3) . ?
Lu1 N3 2.244(3) . ?
Lu1 N4 2.308(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.335(4) . ?
C2 N2 1.327(4) . ?
C2 P1 1.878(4) . ?
C3 C4 1.411(6) . ?
C3 C8 1.393(6) . ?
C3 N2 1.432(4) . ?
C4 C5 1.394(5) . ?
C4 C12 1.503(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(5) . ?
C8 C9 1.521(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.515(6) . ?
C9 C11 1.521(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.527(6) . ?
C12 C14 1.522(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.413(5) . ?
C15 C20 1.411(6) . ?
C15 N1 1.436(5) . ?
C16 C17 1.392(5) . ?
C16 C24 1.494(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.365(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(6) . ?
C20 C21 1.516(6) . ?
C21 H21 1.0000 . ?
C21 C22 1.538(7) . ?
C21 C23 1.514(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.511(6) . ?
C24 C26 1.523(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.379(6) . ?
C27 C32 1.379(6) . ?
C27 P1 1.835(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(8) . ?
C32 H32 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.387(6) . ?
C33 C38 1.398(6) . ?
C33 P1 1.820(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.369(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.501(5) . ?
C39 N3 1.340(5) . ?
C39 N4 1.328(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.388(6) . ?
C41 C43 1.398(6) . ?
C41 C50 1.520(6) . ?
C42 C46 1.398(5) . ?
C42 N3 1.430(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.361(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(6) . ?
C46 C47 1.523(6) . ?
C47 H47 1.0000 . ?
C47 C48 1.513(7) . ?
C47 C49 1.521(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.505(7) . ?
C50 C52 1.501(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.398(5) . ?
C53 C58 1.398(6) . ?
C53 N4 1.429(5) . ?
C54 C55 1.385(6) . ?
C54 C62 1.511(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.364(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.366(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(6) . ?
C58 C59 1.514(6) . ?
C59 H59 1.0000 . ?
C59 C60 1.516(7) . ?
C59 C61 1.518(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.530(7) . ?
C62 C64 1.509(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
