# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_17076_Complex-1
_database_code_depnum_ccdc_archive 'CCDC 1870303'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Lu(iPr2PCH2NPh)3
_chemical_name_common            17076_Complex-1
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H63 Lu N3 P3'
_chemical_formula_sum            'C39 H63 Lu N3 P3'
_chemical_formula_weight         841.80

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6585(3)
_cell_length_b                   11.7628(4)
_cell_length_c                   17.3425(6)
_cell_angle_alpha                90.3090(10)
_cell_angle_beta                 91.0120(10)
_cell_angle_gamma                112.4100(10)
_cell_volume                     2009.60(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9762
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.37

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   0.601
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.605
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37888
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.197
_diffrn_reflns_theta_max         30.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12243
_reflns_number_gt                10582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Shelxle-(Rev. 712) (Huebschle, C. B., 2011)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+0.7649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12242
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0511
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.73630(2) 0.54109(2) 0.24977(2) 0.01359(3) Uani 1 1 d . . . . .
P1 P 0.93296(6) 0.70717(5) 0.14252(3) 0.01750(12) Uani 1 1 d . . . . .
P2 P 0.54500(6) 0.65807(5) 0.22603(3) 0.01672(11) Uani 1 1 d . . . . .
P3 P 0.83721(6) 0.67109(5) 0.39724(3) 0.01570(11) Uani 1 1 d . . . . .
N1 N 0.91655(18) 0.50319(16) 0.21559(11) 0.0173(4) Uani 1 1 d . . . . .
N2 N 0.56895(18) 0.45859(16) 0.16328(11) 0.0175(4) Uani 1 1 d . . . . .
N3 N 0.65873(18) 0.44444(15) 0.35937(10) 0.0158(4) Uani 1 1 d . . . . .
C1 C 0.9538(2) 0.40484(19) 0.23442(13) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.8642(2) 0.3080(2) 0.27771(15) 0.0273(6) Uani 1 1 d . . . . .
H2 H 0.781131 0.312191 0.293393 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8929(3) 0.2074(2) 0.29815(16) 0.0309(6) Uani 1 1 d . . . . .
H3 H 0.829714 0.144018 0.327529 0.037 Uiso 1 1 calc R U . . .
C4 C 1.0130(3) 0.1976(2) 0.27631(15) 0.0287(6) Uani 1 1 d . . . . .
H4 H 1.033150 0.128430 0.290508 0.034 Uiso 1 1 calc R U . . .
C5 C 1.1024(3) 0.2908(2) 0.23351(15) 0.0273(5) Uani 1 1 d . . . . .
H5 H 1.184790 0.285130 0.217850 0.033 Uiso 1 1 calc R U . . .
C6 C 1.0748(2) 0.3932(2) 0.21268(13) 0.0199(5) Uani 1 1 d . . . . .
H6 H 1.138696 0.456080 0.183337 0.024 Uiso 1 1 calc R U . . .
C7 C 1.0151(2) 0.5990(2) 0.16945(14) 0.0208(5) Uani 1 1 d . . . . .
H7A H 1.037671 0.562591 0.122716 0.025 Uiso 1 1 calc R U . . .
H7B H 1.099640 0.642209 0.199877 0.025 Uiso 1 1 calc R U . . .
C8 C 1.0653(2) 0.8623(2) 0.15691(14) 0.0239(5) Uani 1 1 d . . . . .
H8 H 1.149354 0.865772 0.130547 0.029 Uiso 1 1 calc R U . . .
C9 C 1.0977(3) 0.8878(2) 0.24305(15) 0.0351(6) Uani 1 1 d . . . . .
H9A H 1.166913 0.970798 0.250520 0.053 Uiso 1 1 calc R U . . .
H9B H 1.131865 0.827525 0.263922 0.053 Uiso 1 1 calc R U . . .
H9C H 1.015196 0.881311 0.269899 0.053 Uiso 1 1 calc R U . . .
C10 C 1.0190(3) 0.9593(2) 0.12169(16) 0.0341(6) Uani 1 1 d . . . . .
H10A H 1.088374 1.041466 0.131988 0.051 Uiso 1 1 calc R U . . .
H10B H 0.933416 0.953315 0.144687 0.051 Uiso 1 1 calc R U . . .
H10C H 1.005649 0.945348 0.065862 0.051 Uiso 1 1 calc R U . . .
C11 C 0.9131(2) 0.6897(2) 0.03618(13) 0.0236(5) Uani 1 1 d . . . . .
H11 H 0.864325 0.742983 0.018615 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8215(3) 0.5572(2) 0.01546(14) 0.0294(6) Uani 1 1 d . . . . .
H12A H 0.809519 0.548161 -0.040701 0.044 Uiso 1 1 calc R U . . .
H12B H 0.732922 0.536984 0.039139 0.044 Uiso 1 1 calc R U . . .
H12C H 0.863366 0.501420 0.034647 0.044 Uiso 1 1 calc R U . . .
C13 C 1.0474(3) 0.7315(2) -0.00700(15) 0.0317(6) Uani 1 1 d . . . . .
H13A H 1.028429 0.718045 -0.062529 0.048 Uiso 1 1 calc R U . . .
H13B H 1.100389 0.683995 0.010568 0.048 Uiso 1 1 calc R U . . .
H13C H 1.099144 0.819145 0.003399 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5257(2) 0.3488(2) 0.12160(12) 0.0172(4) Uani 1 1 d . . . . .
C15 C 0.6119(2) 0.2825(2) 0.11823(14) 0.0240(5) Uani 1 1 d . . . . .
H15 H 0.701117 0.318371 0.139842 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5701(3) 0.1678(2) 0.08459(15) 0.0291(6) Uani 1 1 d . . . . .
H16 H 0.629968 0.125211 0.084261 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4405(3) 0.1128(2) 0.05078(15) 0.0282(6) Uani 1 1 d . . . . .
H17 H 0.410723 0.032493 0.028777 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3574(2) 0.1780(2) 0.05020(14) 0.0253(5) Uani 1 1 d . . . . .
H18 H 0.270002 0.142910 0.026210 0.030 Uiso 1 1 calc R U . . .
C19 C 0.3987(2) 0.2943(2) 0.08402(13) 0.0224(5) Uani 1 1 d . . . . .
H19 H 0.339790 0.337802 0.081656 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4747(2) 0.5223(2) 0.16081(14) 0.0227(5) Uani 1 1 d . . . . .
H20A H 0.384005 0.466955 0.178020 0.027 Uiso 1 1 calc R U . . .
H20B H 0.465566 0.548426 0.107551 0.027 Uiso 1 1 calc R U . . .
C21 C 0.5600(3) 0.7864(2) 0.16117(15) 0.0268(5) Uani 1 1 d . . . . .
H21 H 0.607523 0.773775 0.114655 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6510(3) 0.9114(2) 0.19505(18) 0.0412(7) Uani 1 1 d . . . . .
H22A H 0.677589 0.972360 0.153943 0.062 Uiso 1 1 calc R U . . .
H22B H 0.732446 0.905335 0.218663 0.062 Uiso 1 1 calc R U . . .
H22C H 0.601562 0.936734 0.234289 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4232(3) 0.7847(3) 0.13138(16) 0.0356(7) Uani 1 1 d . . . . .
H23A H 0.438362 0.846119 0.090950 0.053 Uiso 1 1 calc R U . . .
H23B H 0.374966 0.803906 0.173945 0.053 Uiso 1 1 calc R U . . .
H23C H 0.368643 0.702918 0.110170 0.053 Uiso 1 1 calc R U . . .
C24 C 0.4012(2) 0.6390(2) 0.28990(13) 0.0188(5) Uani 1 1 d . . . . .
H24 H 0.317667 0.620005 0.256862 0.023 Uiso 1 1 calc R U . . .
C25 C 0.4234(3) 0.7558(2) 0.33667(14) 0.0244(5) Uani 1 1 d . . . . .
H25A H 0.421957 0.820709 0.301899 0.037 Uiso 1 1 calc R U . . .
H25B H 0.511491 0.782691 0.363897 0.037 Uiso 1 1 calc R U . . .
H25C H 0.351078 0.738942 0.374214 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3788(2) 0.5299(2) 0.34318(15) 0.0266(5) Uani 1 1 d . . . . .
H26A H 0.370942 0.457418 0.312278 0.040 Uiso 1 1 calc R U . . .
H26B H 0.295235 0.512604 0.371839 0.040 Uiso 1 1 calc R U . . .
H26C H 0.455897 0.549905 0.379515 0.040 Uiso 1 1 calc R U . . .
C27 C 0.5792(2) 0.32201(18) 0.37381(13) 0.0150(4) Uani 1 1 d . . . . .
C28 C 0.5139(2) 0.2433(2) 0.31175(14) 0.0228(5) Uani 1 1 d . . . . .
H28 H 0.516889 0.277165 0.261879 0.027 Uiso 1 1 calc R U . . .
C29 C 0.4457(2) 0.1187(2) 0.32086(15) 0.0264(5) Uani 1 1 d . . . . .
H29 H 0.405044 0.068162 0.277174 0.032 Uiso 1 1 calc R U . . .
C30 C 0.4356(2) 0.0663(2) 0.39295(15) 0.0259(5) Uani 1 1 d . . . . .
H30 H 0.389721 -0.019870 0.399142 0.031 Uiso 1 1 calc R U . . .
C31 C 0.4936(2) 0.1420(2) 0.45542(15) 0.0242(5) Uani 1 1 d . . . . .
H31 H 0.485588 0.107390 0.505351 0.029 Uiso 1 1 calc R U . . .
C32 C 0.5637(2) 0.2678(2) 0.44717(13) 0.0191(5) Uani 1 1 d . . . . .
H32 H 0.601676 0.317798 0.491466 0.023 Uiso 1 1 calc R U . . .
C33 C 0.7179(2) 0.51811(19) 0.42831(13) 0.0191(5) Uani 1 1 d . . . . .
H33A H 0.766756 0.477583 0.459876 0.023 Uiso 1 1 calc R U . . .
H33B H 0.645638 0.527135 0.459839 0.023 Uiso 1 1 calc R U . . .
C34 C 0.7755(2) 0.7761(2) 0.44988(13) 0.0199(5) Uani 1 1 d . . . . .
H34 H 0.674746 0.741972 0.441442 0.024 Uiso 1 1 calc R U . . .
C35 C 0.8268(3) 0.9047(2) 0.41544(15) 0.0290(6) Uani 1 1 d . . . . .
H35A H 0.807989 0.898219 0.359721 0.043 Uiso 1 1 calc R U . . .
H35B H 0.924830 0.945119 0.425119 0.043 Uiso 1 1 calc R U . . .
H35C H 0.780474 0.953120 0.439389 0.043 Uiso 1 1 calc R U . . .
C36 C 0.7985(3) 0.7789(2) 0.53751(14) 0.0268(5) Uani 1 1 d . . . . .
H36A H 0.896120 0.814607 0.549503 0.040 Uiso 1 1 calc R U . . .
H36B H 0.759766 0.694916 0.557222 0.040 Uiso 1 1 calc R U . . .
H36C H 0.754365 0.828889 0.561803 0.040 Uiso 1 1 calc R U . . .
C37 C 0.9959(2) 0.6785(2) 0.44710(13) 0.0195(5) Uani 1 1 d . . . . .
H37 H 0.973235 0.651832 0.501495 0.023 Uiso 1 1 calc R U . . .
C38 C 1.1086(2) 0.8069(2) 0.44967(15) 0.0266(5) Uani 1 1 d . . . . .
H38A H 1.133533 0.835007 0.396957 0.040 Uiso 1 1 calc R U . . .
H38B H 1.188093 0.803964 0.477495 0.040 Uiso 1 1 calc R U . . .
H38C H 1.076328 0.864078 0.476206 0.040 Uiso 1 1 calc R U . . .
C39 C 1.0448(2) 0.5866(2) 0.40835(15) 0.0260(5) Uani 1 1 d . . . . .
H39A H 0.971465 0.504980 0.407367 0.039 Uiso 1 1 calc R U . . .
H39B H 1.123096 0.583366 0.437328 0.039 Uiso 1 1 calc R U . . .
H39C H 1.071229 0.612468 0.355447 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.2207(17) . ?
Lu1 N2 2.2233(19) . ?
Lu1 N3 2.2251(17) . ?
Lu1 P2 2.8873(6) . ?
Lu1 P3 2.9398(6) . ?
Lu1 P1 2.9536(6) . ?
P1 C8 1.845(2) . ?
P1 C11 1.854(2) . ?
P1 C7 1.856(2) . ?
P2 C21 1.846(2) . ?
P2 C24 1.851(2) . ?
P2 C20 1.852(2) . ?
P3 C34 1.849(2) . ?
P3 C33 1.853(2) . ?
P3 C37 1.858(2) . ?
N1 C1 1.397(3) . ?
N1 C7 1.466(3) . ?
N2 C14 1.388(3) . ?
N2 C20 1.464(3) . ?
N3 C27 1.391(3) . ?
N3 C33 1.457(3) . ?
C1 C6 1.406(3) . ?
C1 C2 1.406(3) . ?
C2 C3 1.377(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.529(4) . ?
C8 C10 1.531(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.527(3) . ?
C11 C13 1.536(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.404(3) . ?
C14 C15 1.415(3) . ?
C15 C16 1.372(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.527(4) . ?
C21 C23 1.531(4) . ?
C21 H21 1.0000 . ?
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 C25 1.528(3) . ?
C24 C26 1.531(3) . ?
C24 H24 1.0000 . ?
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 1.404(3) . ?
C27 C32 1.410(3) . ?
C28 C29 1.377(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.528(3) . ?
C34 C36 1.533(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.525(3) . ?
C37 C38 1.530(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

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
N1 Lu1 N2 109.79(7) . . ?
N1 Lu1 N3 108.75(6) . . ?
N2 Lu1 N3 105.39(6) . . ?
N1 Lu1 P2 151.69(5) . . ?
N2 Lu1 P2 61.71(5) . . ?
N3 Lu1 P2 99.54(5) . . ?
N1 Lu1 P3 99.99(5) . . ?
N2 Lu1 P3 150.10(5) . . ?
N3 Lu1 P3 60.88(5) . . ?
P2 Lu1 P3 92.924(17) . . ?
N1 Lu1 P1 60.09(5) . . ?
N2 Lu1 P1 96.45(5) . . ?
N3 Lu1 P1 158.01(5) . . ?
P2 Lu1 P1 92.922(16) . . ?
P3 Lu1 P1 100.680(16) . . ?
C8 P1 C11 103.71(11) . . ?
C8 P1 C7 105.48(11) . . ?
C11 P1 C7 103.47(11) . . ?
C8 P1 Lu1 131.38(8) . . ?
C11 P1 Lu1 123.04(8) . . ?
C7 P1 Lu1 77.78(7) . . ?
C21 P2 C24 106.62(11) . . ?
C21 P2 C20 102.53(12) . . ?
C24 P2 C20 102.67(11) . . ?
C21 P2 Lu1 127.92(8) . . ?
C24 P2 Lu1 124.28(7) . . ?
C20 P2 Lu1 78.18(7) . . ?
C34 P3 C33 102.02(10) . . ?
C34 P3 C37 107.17(11) . . ?
C33 P3 C37 100.51(10) . . ?
C34 P3 Lu1 128.44(8) . . ?
C33 P3 Lu1 77.34(7) . . ?
C37 P3 Lu1 123.84(8) . . ?
C1 N1 C7 114.92(17) . . ?
C1 N1 Lu1 129.88(13) . . ?
C7 N1 Lu1 115.12(13) . . ?
C14 N2 C20 114.63(18) . . ?
C14 N2 Lu1 131.91(14) . . ?
C20 N2 Lu1 112.48(14) . . ?
C27 N3 C33 114.27(17) . . ?
C27 N3 Lu1 131.25(15) . . ?
C33 N3 Lu1 113.77(12) . . ?
N1 C1 C6 125.13(19) . . ?
N1 C1 C2 118.66(19) . . ?
C6 C1 C2 116.2(2) . . ?
C3 C2 C1 122.3(2) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
N1 C7 P1 106.21(14) . . ?
N1 C7 H7A 110.5 . . ?
P1 C7 H7A 110.5 . . ?
N1 C7 H7B 110.5 . . ?
P1 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C9 C8 C10 110.7(2) . . ?
C9 C8 P1 109.70(16) . . ?
C10 C8 P1 110.42(18) . . ?
C9 C8 H8 108.7 . . ?
C10 C8 H8 108.7 . . ?
P1 C8 H8 108.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 111.8(2) . . ?
C12 C11 P1 109.35(16) . . ?
C13 C11 P1 114.41(18) . . ?
C12 C11 H11 107.0 . . ?
C13 C11 H11 107.0 . . ?
P1 C11 H11 107.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C19 124.9(2) . . ?
N2 C14 C15 118.9(2) . . ?
C19 C14 C15 116.2(2) . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 120.9(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.3(2) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 121.3(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 121.4(2) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
N2 C20 P2 107.38(15) . . ?
N2 C20 H20A 110.2 . . ?
P2 C20 H20A 110.2 . . ?
N2 C20 H20B 110.2 . . ?
P2 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C22 C21 C23 112.5(2) . . ?
C22 C21 P2 112.67(18) . . ?
C23 C21 P2 113.68(17) . . ?
C22 C21 H21 105.7 . . ?
C23 C21 H21 105.7 . . ?
P2 C21 H21 105.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 110.80(19) . . ?
C25 C24 P2 112.02(15) . . ?
C26 C24 P2 109.49(15) . . ?
C25 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
P2 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 119.16(19) . . ?
N3 C27 C32 124.5(2) . . ?
C28 C27 C32 116.27(19) . . ?
C29 C28 C27 122.1(2) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 118.4(2) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C32 121.6(2) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C27 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
N3 C33 P3 108.00(14) . . ?
N3 C33 H33A 110.1 . . ?
P3 C33 H33A 110.1 . . ?
N3 C33 H33B 110.1 . . ?
P3 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
C35 C34 C36 112.5(2) . . ?
C35 C34 P3 112.15(16) . . ?
C36 C34 P3 114.20(16) . . ?
C35 C34 H34 105.7 . . ?
C36 C34 H34 105.7 . . ?
P3 C34 H34 105.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 110.6(2) . . ?
C39 C37 P3 108.59(16) . . ?
C38 C37 P3 114.11(16) . . ?
C39 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
P3 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C6 0.1(3) . . . . ?
Lu1 N1 C1 C6 -176.46(17) . . . . ?
C7 N1 C1 C2 -179.2(2) . . . . ?
Lu1 N1 C1 C2 4.3(3) . . . . ?
N1 C1 C2 C3 179.5(2) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
N1 C1 C6 C5 -179.3(2) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C1 N1 C7 P1 173.20(16) . . . . ?
Lu1 N1 C7 P1 -9.75(19) . . . . ?
C8 P1 C7 N1 136.71(16) . . . . ?
C11 P1 C7 N1 -114.67(16) . . . . ?
Lu1 P1 C7 N1 6.77(13) . . . . ?
C11 P1 C8 C9 -177.37(18) . . . . ?
C7 P1 C8 C9 -68.93(19) . . . . ?
Lu1 P1 C8 C9 18.3(2) . . . . ?
C11 P1 C8 C10 60.38(19) . . . . ?
C7 P1 C8 C10 168.83(17) . . . . ?
Lu1 P1 C8 C10 -103.96(17) . . . . ?
C8 P1 C11 C12 171.41(17) . . . . ?
C7 P1 C11 C12 61.47(19) . . . . ?
Lu1 P1 C11 C12 -22.6(2) . . . . ?
C8 P1 C11 C13 45.2(2) . . . . ?
C7 P1 C11 C13 -64.75(19) . . . . ?
Lu1 P1 C11 C13 -148.79(15) . . . . ?
C20 N2 C14 C19 -4.7(3) . . . . ?
Lu1 N2 C14 C19 162.81(17) . . . . ?
C20 N2 C14 C15 177.8(2) . . . . ?
Lu1 N2 C14 C15 -14.6(3) . . . . ?
N2 C14 C15 C16 173.4(2) . . . . ?
C19 C14 C15 C16 -4.2(3) . . . . ?
C14 C15 C16 C17 1.3(4) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C17 C18 C19 C14 -1.4(4) . . . . ?
N2 C14 C19 C18 -173.2(2) . . . . ?
C15 C14 C19 C18 4.3(3) . . . . ?
C14 N2 C20 P2 175.41(15) . . . . ?
Lu1 N2 C20 P2 5.42(18) . . . . ?
C21 P2 C20 N2 122.70(16) . . . . ?
C24 P2 C20 N2 -126.80(15) . . . . ?
Lu1 P2 C20 N2 -3.93(13) . . . . ?
C24 P2 C21 C22 88.3(2) . . . . ?
C20 P2 C21 C22 -164.23(18) . . . . ?
Lu1 P2 C21 C22 -79.6(2) . . . . ?
C24 P2 C21 C23 -41.3(2) . . . . ?
C20 P2 C21 C23 66.3(2) . . . . ?
Lu1 P2 C21 C23 150.92(16) . . . . ?
C21 P2 C24 C25 -59.14(19) . . . . ?
C20 P2 C24 C25 -166.55(16) . . . . ?
Lu1 P2 C24 C25 109.25(15) . . . . ?
C21 P2 C24 C26 177.53(17) . . . . ?
C20 P2 C24 C26 70.12(18) . . . . ?
Lu1 P2 C24 C26 -14.1(2) . . . . ?
C33 N3 C27 C28 178.16(19) . . . . ?
Lu1 N3 C27 C28 -12.2(3) . . . . ?
C33 N3 C27 C32 -5.1(3) . . . . ?
Lu1 N3 C27 C32 164.55(16) . . . . ?
N3 C27 C28 C29 173.0(2) . . . . ?
C32 C27 C28 C29 -4.0(3) . . . . ?
C27 C28 C29 C30 1.9(4) . . . . ?
C28 C29 C30 C31 1.0(4) . . . . ?
C29 C30 C31 C32 -1.5(4) . . . . ?
C30 C31 C32 C27 -0.8(4) . . . . ?
N3 C27 C32 C31 -173.4(2) . . . . ?
C28 C27 C32 C31 3.5(3) . . . . ?
C27 N3 C33 P3 172.63(15) . . . . ?
Lu1 N3 C33 P3 1.14(18) . . . . ?
C34 P3 C33 N3 126.32(15) . . . . ?
C37 P3 C33 N3 -123.41(15) . . . . ?
Lu1 P3 C33 N3 -0.81(13) . . . . ?
C33 P3 C34 C35 -161.82(17) . . . . ?
C37 P3 C34 C35 93.06(18) . . . . ?
Lu1 P3 C34 C35 -78.54(18) . . . . ?
C33 P3 C34 C36 68.71(18) . . . . ?
C37 P3 C34 C36 -36.42(19) . . . . ?
Lu1 P3 C34 C36 151.98(13) . . . . ?
C34 P3 C37 C39 176.35(15) . . . . ?
C33 P3 C37 C39 70.15(17) . . . . ?
Lu1 P3 C37 C39 -11.56(19) . . . . ?
C34 P3 C37 C38 -59.73(19) . . . . ?
C33 P3 C37 C38 -165.94(18) . . . . ?
Lu1 P3 C37 C38 112.35(16) . . . . ?

_refine_diff_density_max         0.821
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.111

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/hexanes'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_17111_Complex-3
_database_code_depnum_ccdc_archive 'CCDC 1870305'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        NiLu(iPr2PCH2NPh)3
_chemical_name_common            17111_Complex-3
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H63 Lu N3 P3, 0.5(C6 H14)'
_chemical_formula_sum            'C46 H71 Lu N3 Ni P3'
_chemical_formula_weight         992.64

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   12.9011(7)
_cell_length_b                   14.0250(7)
_cell_length_c                   25.5191(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.979(2)
_cell_angle_gamma                90
_cell_volume                     4599.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9183
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      44.95

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   0.6820
_exptl_transmission_factor_max   0.7489
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.681
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            124210
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         43.109
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             34226
_reflns_number_gt                24284
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Shelxle-(Rev. 712) (Huebschle, C. B., 2011)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+0.8190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         34226
_refine_ls_number_parameters     535
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.48092(2) 0.74159(2) 0.33124(2) 0.01304(1) Uani 1 1 d . . . . .
C1 C 0.32491(11) 0.56203(9) 0.35176(6) 0.0190(2) Uani 1 1 d . . . . .
Ni1 Ni 0.66115(2) 0.74063(2) 0.37210(2) 0.01259(3) Uani 1 1 d . . . . .
P1 P 0.63805(3) 0.58524(2) 0.38317(2) 0.01621(6) Uani 1 1 d . . . . .
N1 N 0.42454(9) 0.59918(8) 0.35413(5) 0.0189(2) Uani 1 1 d . . . . .
P2 P 0.71489(3) 0.79473(2) 0.29698(2) 0.01381(6) Uani 1 1 d . . . . .
C2 C 0.24683(11) 0.60056(10) 0.31584(6) 0.0219(3) Uani 1 1 d . . . . .
H00X H 0.264589 0.650707 0.293242 0.026 Uiso 1 1 calc R U . . .
N2 N 0.51933(9) 0.76298(8) 0.24958(5) 0.01657(19) Uani 1 1 d . . . . .
N3 N 0.42213(9) 0.86849(8) 0.37085(5) 0.0182(2) Uani 1 1 d . . . . .
P3 P 0.61033(3) 0.84521(2) 0.42925(2) 0.01602(6) Uani 1 1 d . . . . .
C3 C 0.14550(12) 0.56803(11) 0.31233(7) 0.0272(3) Uani 1 1 d . . . . .
H01M H 0.094933 0.596805 0.288039 0.033 Uiso 1 1 calc R U . . .
C9 C 0.80436(13) 0.58456(12) 0.46235(7) 0.0274(3) Uani 1 1 d . . . . .
H01C H 0.851626 0.553092 0.439755 0.041 Uiso 1 1 calc R U . . .
H01D H 0.826674 0.571080 0.499299 0.041 Uiso 1 1 calc R U . . .
H01E H 0.805603 0.653557 0.456358 0.041 Uiso 1 1 calc R U . . .
C8 C 0.69336(12) 0.54691(10) 0.44927(6) 0.0221(3) Uani 1 1 d . . . . .
H00J H 0.649812 0.578335 0.474860 0.027 Uiso 1 1 calc R U . . .
C7 C 0.50114(11) 0.54361(10) 0.38663(6) 0.0205(3) Uani 1 1 d . . . . .
H7 H 0.496186 0.476086 0.375387 0.025 Uiso 1 1 calc R U . . .
H00C H 0.483942 0.546657 0.423656 0.025 Uiso 1 1 calc R U . . .
C6 C 0.29425(12) 0.48514(11) 0.38314(7) 0.0251(3) Uani 1 1 d . . . . .
H00O H 0.344195 0.455456 0.407391 0.030 Uiso 1 1 calc R U . . .
C5 C 0.19180(13) 0.45270(13) 0.37879(7) 0.0310(4) Uani 1 1 d . . . . .
H01S H 0.173297 0.401224 0.400308 0.037 Uiso 1 1 calc R U . . .
C4 C 0.11655(13) 0.49326(13) 0.34410(8) 0.0316(4) Uani 1 1 d . . . . .
H01Z H 0.046791 0.470917 0.341880 0.038 Uiso 1 1 calc R U . . .
C20 C 0.62786(11) 0.76442(10) 0.23738(5) 0.0177(2) Uani 1 1 d . . . . .
H00D H 0.636674 0.812090 0.209504 0.021 Uiso 1 1 calc R U . . .
H00E H 0.647102 0.701127 0.224047 0.021 Uiso 1 1 calc R U . . .
C21 C 0.83776(10) 0.73395(9) 0.28367(6) 0.0175(2) Uani 1 1 d . . . . .
H00K H 0.818959 0.665928 0.275900 0.021 Uiso 1 1 calc R U . . .
C22 C 0.91326(12) 0.73255(11) 0.33346(6) 0.0229(3) Uani 1 1 d . . . . .
H00U H 0.972838 0.691696 0.327686 0.034 Uiso 1 1 calc R U . . .
H00V H 0.877547 0.707565 0.362918 0.034 Uiso 1 1 calc R U . . .
H00W H 0.937669 0.797481 0.341601 0.034 Uiso 1 1 calc R U . . .
C23 C 0.88942(12) 0.77063(11) 0.23590(7) 0.0239(3) Uani 1 1 d . . . . .
H00R H 0.946169 0.727644 0.228411 0.036 Uiso 1 1 calc R U . . .
H00S H 0.917327 0.834686 0.243296 0.036 Uiso 1 1 calc R U . . .
H00T H 0.837885 0.773096 0.205369 0.036 Uiso 1 1 calc R U . . .
C24 C 0.73881(11) 0.92246(9) 0.28211(6) 0.0173(2) Uani 1 1 d . . . . .
H24 H 0.756278 0.925662 0.244733 0.021 Uiso 1 1 calc R U . . .
C25 C 0.82900(12) 0.96851(10) 0.31570(6) 0.0223(3) Uani 1 1 d . . . . .
H25 H 0.894779 0.940261 0.306908 0.033 Uiso 1 1 calc R U . . .
H00M H 0.820325 0.957591 0.352996 0.033 Uiso 1 1 calc R U . . .
H00N H 0.829776 1.037210 0.308742 0.033 Uiso 1 1 calc R U . . .
C26 C 0.63755(12) 0.97850(10) 0.28538(7) 0.0231(3) Uani 1 1 d . . . . .
H00Z H 0.646462 1.043528 0.272460 0.035 Uiso 1 1 calc R U . . .
H010 H 0.620341 0.980786 0.322015 0.035 Uiso 1 1 calc R U . . .
H011 H 0.581100 0.946991 0.263750 0.035 Uiso 1 1 calc R U . . .
C27 C 0.33074(10) 0.91742(9) 0.35681(5) 0.0165(2) Uani 1 1 d . . . . .
C28 C 0.24363(11) 0.86656(11) 0.33450(6) 0.0227(3) Uani 1 1 d . . . . .
H00Y H 0.247879 0.799186 0.331471 0.027 Uiso 1 1 calc R U . . .
C30 C 0.14150(13) 1.01044(13) 0.32219(7) 0.0306(3) Uani 1 1 d . . . . .
H01O H 0.078847 1.041853 0.309841 0.037 Uiso 1 1 calc R U . . .
C31 C 0.22495(13) 1.06111(11) 0.34600(7) 0.0264(3) Uani 1 1 d . . . . .
H01N H 0.218231 1.127902 0.350899 0.032 Uiso 1 1 calc R U . . .
C32 C 0.31830(12) 1.01669(10) 0.36293(6) 0.0204(3) Uani 1 1 d . . . . .
H32 H 0.374309 1.053567 0.378774 0.025 Uiso 1 1 calc R U . . .
C33 C 0.49954(10) 0.92210(9) 0.40444(6) 0.0177(2) Uani 1 1 d . . . . .
H00G H 0.466150 0.949120 0.434623 0.021 Uiso 1 1 calc R U . . .
H00H H 0.525855 0.975738 0.384135 0.021 Uiso 1 1 calc R U . . .
C34 C 0.71180(11) 0.93714(9) 0.44498(6) 0.0179(2) Uani 1 1 d . . . . .
H00F H 0.715288 0.975381 0.412111 0.022 Uiso 1 1 calc R U . . .
C35 C 0.81961(12) 0.89263(12) 0.45647(7) 0.0270(3) Uani 1 1 d . . . . .
H01G H 0.833063 0.848381 0.428125 0.040 Uiso 1 1 calc R U . . .
H01H H 0.822392 0.857979 0.489914 0.040 Uiso 1 1 calc R U . . .
H01I H 0.872442 0.943010 0.458742 0.040 Uiso 1 1 calc R U . . .
C37 C 0.56421(13) 0.81148(10) 0.49399(6) 0.0232(3) Uani 1 1 d . . . . .
H01F H 0.541178 0.871417 0.510756 0.028 Uiso 1 1 calc R U . . .
C38 C 0.64838(17) 0.76623(12) 0.53230(7) 0.0330(4) Uani 1 1 d . . . . .
H01T H 0.679882 0.712255 0.515162 0.049 Uiso 1 1 calc R U . . .
H01U H 0.616962 0.743798 0.563665 0.049 Uiso 1 1 calc R U . . .
H01V H 0.702055 0.813744 0.542533 0.049 Uiso 1 1 calc R U . . .
C39 C 0.46868(16) 0.74725(11) 0.48483(8) 0.0322(4) Uani 1 1 d . . . . .
H01W H 0.414281 0.780720 0.462803 0.048 Uiso 1 1 calc R U . . .
H01X H 0.442716 0.731209 0.518706 0.048 Uiso 1 1 calc R U . . .
H01Y H 0.487784 0.688638 0.467110 0.048 Uiso 1 1 calc R U . . .
C36 C 0.68754(12) 1.00858(10) 0.48775(6) 0.0232(3) Uani 1 1 d . . . . .
H015 H 0.735694 1.062603 0.487582 0.035 Uiso 1 1 calc R U . . .
H016 H 0.695516 0.977259 0.522195 0.035 Uiso 1 1 calc R U . . .
H017 H 0.615920 1.031535 0.480809 0.035 Uiso 1 1 calc R U . . .
C29 C 0.15202(12) 0.91214(13) 0.31686(7) 0.0287(3) Uani 1 1 d . . . . .
H01R H 0.095573 0.875919 0.300917 0.034 Uiso 1 1 calc R U . . .
C11 C 0.68203(11) 0.49353(9) 0.33736(6) 0.0195(2) Uani 1 1 d . . . . .
H00P H 0.655966 0.430475 0.348957 0.023 Uiso 1 1 calc R U . . .
C10 C 0.68577(14) 0.43973(11) 0.45959(7) 0.0307(3) Uani 1 1 d . . . . .
H01J H 0.614208 0.418280 0.450393 0.046 Uiso 1 1 calc R U . . .
H01K H 0.705299 0.426839 0.496886 0.046 Uiso 1 1 calc R U . . .
H01L H 0.732951 0.405457 0.438093 0.046 Uiso 1 1 calc R U . . .
C13 C 0.62997(13) 0.51287(11) 0.28221(6) 0.0255(3) Uani 1 1 d . . . . .
H012 H 0.657843 0.571949 0.268477 0.038 Uiso 1 1 calc R U . . .
H013 H 0.554701 0.519327 0.283897 0.038 Uiso 1 1 calc R U . . .
H014 H 0.644040 0.459722 0.258919 0.038 Uiso 1 1 calc R U . . .
C14 C 0.44729(10) 0.74510(8) 0.20748(5) 0.0154(2) Uani 1 1 d . . . . .
C12 C 0.79988(12) 0.48528(10) 0.33676(7) 0.0242(3) Uani 1 1 d . . . . .
H018 H 0.816297 0.446153 0.306756 0.036 Uiso 1 1 calc R U . . .
H019 H 0.829080 0.455415 0.369488 0.036 Uiso 1 1 calc R U . . .
H01A H 0.829945 0.548991 0.333643 0.036 Uiso 1 1 calc R U . . .
C19 C 0.47115(12) 0.71209(10) 0.15785(6) 0.0204(2) Uani 1 1 d . . . . .
H00I H 0.541827 0.704376 0.150913 0.025 Uiso 1 1 calc R U . . .
C18 C 0.39254(14) 0.69058(11) 0.11878(6) 0.0264(3) Uani 1 1 d . . . . .
H01B H 0.410774 0.667371 0.085839 0.032 Uiso 1 1 calc R U . . .
C17 C 0.28872(13) 0.70212(11) 0.12668(7) 0.0284(3) Uani 1 1 d . . . . .
H01P H 0.235853 0.686414 0.099823 0.034 Uiso 1 1 calc R U . . .
C16 C 0.26351(12) 0.73725(10) 0.17485(7) 0.0247(3) Uani 1 1 d . . . . .
H01Q H 0.192552 0.746305 0.180898 0.030 Uiso 1 1 calc R U . . .
C15 C 0.34057(11) 0.75920(9) 0.21412(6) 0.0194(2) Uani 1 1 d . . . . .
H00Q H 0.321332 0.784442 0.246436 0.023 Uiso 1 1 calc R U . . .
C40 C 0.9884(5) 0.7860(6) 0.5902(3) 0.0700(14) Uani 0.709(3) 1 d . . P A 1
H40A H 0.912515 0.790656 0.584415 0.105 Uiso 0.709(3) 1 calc R U P A 1
H40B H 1.017023 0.847615 0.602505 0.105 Uiso 0.709(3) 1 calc R U P A 1
H40C H 1.007176 0.737020 0.616690 0.105 Uiso 0.709(3) 1 calc R U P A 1
C41 C 1.0328(2) 0.7595(2) 0.53893(13) 0.0427(7) Uani 0.709(3) 1 d D U P A 1
C42 C 1.0374(4) 0.6654(4) 0.5231(3) 0.0494(10) Uani 0.709(3) 1 d D . P A 1
H42 H 1.015282 0.616336 0.545246 0.059 Uiso 0.709(3) 1 calc R U P A 1
C43 C 1.0739(2) 0.6420(2) 0.47534(16) 0.0519(9) Uani 0.709(3) 1 d D . P A 1
H43 H 1.074654 0.577046 0.464804 0.062 Uiso 0.709(3) 1 calc R U P A 1
C44 C 1.1091(3) 0.7104(3) 0.44296(16) 0.0547(11) Uani 0.709(3) 1 d D . P A 1
H44 H 1.134871 0.693070 0.410536 0.066 Uiso 0.709(3) 1 calc R U P A 1
C45 C 1.1065(2) 0.8054(3) 0.45801(14) 0.0491(8) Uani 0.709(3) 1 d D . P A 1
H45 H 1.131526 0.853698 0.436241 0.059 Uiso 0.709(3) 1 calc R U P A 1
C46 C 1.0671(3) 0.8291(3) 0.50525(16) 0.0365(7) Uani 0.709(3) 1 d D . P A 1
H46 H 1.063354 0.894328 0.514928 0.044 Uiso 0.709(3) 1 calc R U P A 1
C40' C 1.1322(8) 0.7551(8) 0.4434(4) 0.0547(11) Uani 0.291(3) 1 d . . P A 2
H40D H 1.104581 0.699116 0.423983 0.082 Uiso 0.291(3) 1 calc R U P A 2
H40E H 1.207629 0.748281 0.451068 0.082 Uiso 0.291(3) 1 calc R U P A 2
H40F H 1.117379 0.812538 0.422218 0.082 Uiso 0.291(3) 1 calc R U P A 2
C41' C 1.0820(5) 0.7635(6) 0.4940(3) 0.0412(18) Uani 0.291(3) 1 d D U P A 2
C42' C 1.0598(10) 0.8503(8) 0.5174(4) 0.0365(7) Uani 0.291(3) 1 d D . P A 2
H42' H 1.074751 0.908115 0.500159 0.044 Uiso 0.291(3) 1 calc R U P A 2
C43' C 1.0173(6) 0.8540(7) 0.5642(4) 0.061(3) Uani 0.291(3) 1 d D . P A 2
H43' H 0.997208 0.912555 0.579106 0.073 Uiso 0.291(3) 1 calc R U P A 2
C44' C 1.0050(16) 0.7679(12) 0.5889(9) 0.0700(14) Uani 0.291(3) 1 d D . P A 2
H44' H 0.985539 0.768527 0.623986 0.084 Uiso 0.291(3) 1 calc R U P A 2
C45' C 1.0191(6) 0.6828(6) 0.5660(3) 0.0491(8) Uani 0.291(3) 1 d D . P A 2
H45' H 0.999907 0.625740 0.582779 0.059 Uiso 0.291(3) 1 calc R U P A 2
C46' C 1.0609(11) 0.6785(10) 0.5187(7) 0.0494(10) Uani 0.291(3) 1 d D . P A 2
H46' H 1.075218 0.618921 0.503151 0.059 Uiso 0.291(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.2037(12) . ?
Lu1 N3 2.2132(11) . ?
Lu1 N1 2.2211(11) . ?
Lu1 Ni1 2.4644(2) . ?
Lu1 P1 3.1950(4) . ?
Lu1 P3 3.2297(4) . ?
Lu1 P2 3.2998(4) . ?
C1 N1 1.3834(18) . ?
C1 C2 1.410(2) . ?
C1 C6 1.420(2) . ?
Ni1 P3 2.2078(4) . ?
Ni1 P1 2.2211(4) . ?
Ni1 P2 2.2275(4) . ?
P1 C8 1.8534(15) . ?
P1 C11 1.8596(14) . ?
P1 C7 1.8696(14) . ?
N1 C7 1.4594(19) . ?
P2 C21 1.8570(13) . ?
P2 C20 1.8596(14) . ?
P2 C24 1.8625(13) . ?
C2 C3 1.380(2) . ?
C2 H00X 0.9500 . ?
N2 C14 1.3812(17) . ?
N2 C20 1.4607(18) . ?
N3 C27 1.3842(17) . ?
N3 C33 1.4658(18) . ?
P3 C34 1.8563(14) . ?
P3 C33 1.8573(14) . ?
P3 C37 1.8649(15) . ?
C3 C4 1.396(3) . ?
C3 H01M 0.9500 . ?
C9 C8 1.536(2) . ?
C9 H01C 0.9800 . ?
C9 H01D 0.9800 . ?
C9 H01E 0.9800 . ?
C8 C10 1.531(2) . ?
C8 H00J 1.0000 . ?
C7 H7 0.9900 . ?
C7 H00C 0.9900 . ?
C6 C5 1.393(2) . ?
C6 H00O 0.9500 . ?
C5 C4 1.379(3) . ?
C5 H01S 0.9500 . ?
C4 H01Z 0.9500 . ?
C20 H00D 0.9900 . ?
C20 H00E 0.9900 . ?
C21 C23 1.528(2) . ?
C21 C22 1.532(2) . ?
C21 H00K 1.0000 . ?
C22 H00U 0.9800 . ?
C22 H00V 0.9800 . ?
C22 H00W 0.9800 . ?
C23 H00R 0.9800 . ?
C23 H00S 0.9800 . ?
C23 H00T 0.9800 . ?
C24 C25 1.527(2) . ?
C24 C26 1.5330(19) . ?
C24 H24 1.0000 . ?
C25 H25 0.9800 . ?
C25 H00M 0.9800 . ?
C25 H00N 0.9800 . ?
C26 H00Z 0.9800 . ?
C26 H010 0.9800 . ?
C26 H011 0.9800 . ?
C27 C28 1.409(2) . ?
C27 C32 1.4117(18) . ?
C28 C29 1.384(2) . ?
C28 H00Y 0.9500 . ?
C30 C31 1.386(2) . ?
C30 C29 1.393(2) . ?
C30 H01O 0.9500 . ?
C31 C32 1.391(2) . ?
C31 H01N 0.9500 . ?
C32 H32 0.9500 . ?
C33 H00G 0.9900 . ?
C33 H00H 0.9900 . ?
C34 C35 1.529(2) . ?
C34 C36 1.5338(19) . ?
C34 H00F 1.0000 . ?
C35 H01G 0.9800 . ?
C35 H01H 0.9800 . ?
C35 H01I 0.9800 . ?
C37 C39 1.528(2) . ?
C37 C38 1.534(2) . ?
C37 H01F 1.0000 . ?
C38 H01T 0.9800 . ?
C38 H01U 0.9800 . ?
C38 H01V 0.9800 . ?
C39 H01W 0.9800 . ?
C39 H01X 0.9800 . ?
C39 H01Y 0.9800 . ?
C36 H015 0.9800 . ?
C36 H016 0.9800 . ?
C36 H017 0.9800 . ?
C29 H01R 0.9500 . ?
C11 C12 1.526(2) . ?
C11 C13 1.530(2) . ?
C11 H00P 1.0000 . ?
C10 H01J 0.9800 . ?
C10 H01K 0.9800 . ?
C10 H01L 0.9800 . ?
C13 H012 0.9800 . ?
C13 H013 0.9800 . ?
C13 H014 0.9800 . ?
C14 C19 1.407(2) . ?
C14 C15 1.416(2) . ?
C12 H018 0.9800 . ?
C12 H019 0.9800 . ?
C12 H01A 0.9800 . ?
C19 C18 1.392(2) . ?
C19 H00I 0.9500 . ?
C18 C17 1.381(2) . ?
C18 H01B 0.9500 . ?
C17 C16 1.389(3) . ?
C17 H01P 0.9500 . ?
C16 C15 1.384(2) . ?
C16 H01Q 0.9500 . ?
C15 H00Q 0.9500 . ?
C40 C41 1.519(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.382(6) . ?
C41 C46 1.398(6) . ?
C42 C43 1.384(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.369(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C40' C41' 1.497(14) . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41' C46' 1.386(13) . ?
C41' C42' 1.397(10) . ?
C42' C43' 1.359(13) . ?
C42' H42' 0.9500 . ?
C43' C44' 1.377(17) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.349(17) . ?
C44' H44' 0.9500 . ?
C45' C46' 1.366(15) . ?
C45' H45' 0.9500 . ?
C46' H46' 0.9500 . ?

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
N2 Lu1 N3 115.88(4) . . ?
N2 Lu1 N1 118.47(4) . . ?
N3 Lu1 N1 118.04(5) . . ?
N2 Lu1 Ni1 96.86(3) . . ?
N3 Lu1 Ni1 99.16(3) . . ?
N1 Lu1 Ni1 101.67(3) . . ?
N2 Lu1 P1 107.40(3) . . ?
N3 Lu1 P1 126.35(3) . . ?
N1 Lu1 P1 58.95(3) . . ?
Ni1 Lu1 P1 43.893(7) . . ?
N2 Lu1 P3 121.83(3) . . ?
N3 Lu1 P3 57.25(3) . . ?
N1 Lu1 P3 111.10(3) . . ?
Ni1 Lu1 P3 43.064(8) . . ?
P1 Lu1 P3 73.790(9) . . ?
N2 Lu1 P2 55.45(3) . . ?
N3 Lu1 P2 107.28(3) . . ?
N1 Lu1 P2 126.92(3) . . ?
Ni1 Lu1 P2 42.451(8) . . ?
P1 Lu1 P2 72.713(9) . . ?
P3 Lu1 P2 71.354(9) . . ?
N1 C1 C2 119.52(13) . . ?
N1 C1 C6 124.39(14) . . ?
C2 C1 C6 116.08(13) . . ?
P3 Ni1 P1 121.133(15) . . ?
P3 Ni1 P2 118.340(15) . . ?
P1 Ni1 P2 119.928(15) . . ?
P3 Ni1 Lu1 87.279(11) . . ?
P1 Ni1 Lu1 85.820(11) . . ?
P2 Ni1 Lu1 89.239(11) . . ?
C8 P1 C11 104.90(7) . . ?
C8 P1 C7 99.04(7) . . ?
C11 P1 C7 98.90(7) . . ?
C8 P1 Ni1 110.80(5) . . ?
C11 P1 Ni1 123.17(5) . . ?
C7 P1 Ni1 116.75(5) . . ?
C8 P1 Lu1 139.20(5) . . ?
C11 P1 Lu1 115.54(5) . . ?
C7 P1 Lu1 70.48(4) . . ?
Ni1 P1 Lu1 50.288(8) . . ?
C1 N1 C7 113.86(11) . . ?
C1 N1 Lu1 130.65(10) . . ?
C7 N1 Lu1 114.12(8) . . ?
C21 P2 C20 102.12(6) . . ?
C21 P2 C24 104.19(6) . . ?
C20 P2 C24 98.75(6) . . ?
C21 P2 Ni1 109.60(5) . . ?
C20 P2 Ni1 114.52(4) . . ?
C24 P2 Ni1 124.92(5) . . ?
C21 P2 Lu1 139.45(4) . . ?
C20 P2 Lu1 70.35(4) . . ?
C24 P2 Lu1 116.28(4) . . ?
Ni1 P2 Lu1 48.310(8) . . ?
C3 C2 C1 122.33(15) . . ?
C3 C2 H00X 118.8 . . ?
C1 C2 H00X 118.8 . . ?
C14 N2 C20 115.43(11) . . ?
C14 N2 Lu1 121.30(9) . . ?
C20 N2 Lu1 120.12(8) . . ?
C27 N3 C33 114.77(11) . . ?
C27 N3 Lu1 126.75(9) . . ?
C33 N3 Lu1 115.88(8) . . ?
C34 P3 C33 100.25(6) . . ?
C34 P3 C37 104.94(7) . . ?
C33 P3 C37 98.86(7) . . ?
C34 P3 Ni1 111.10(5) . . ?
C33 P3 Ni1 115.11(5) . . ?
C37 P3 Ni1 123.54(5) . . ?
C34 P3 Lu1 141.95(5) . . ?
C33 P3 Lu1 70.52(4) . . ?
C37 P3 Lu1 112.88(5) . . ?
Ni1 P3 Lu1 49.657(9) . . ?
C2 C3 C4 120.68(16) . . ?
C2 C3 H01M 119.7 . . ?
C4 C3 H01M 119.7 . . ?
C8 C9 H01C 109.5 . . ?
C8 C9 H01D 109.5 . . ?
H01C C9 H01D 109.5 . . ?
C8 C9 H01E 109.5 . . ?
H01C C9 H01E 109.5 . . ?
H01D C9 H01E 109.5 . . ?
C10 C8 C9 111.89(13) . . ?
C10 C8 P1 114.59(11) . . ?
C9 C8 P1 112.10(10) . . ?
C10 C8 H00J 105.8 . . ?
C9 C8 H00J 105.8 . . ?
P1 C8 H00J 105.8 . . ?
N1 C7 P1 113.72(9) . . ?
N1 C7 H7 108.8 . . ?
P1 C7 H7 108.8 . . ?
N1 C7 H00C 108.8 . . ?
P1 C7 H00C 108.8 . . ?
H7 C7 H00C 107.7 . . ?
C5 C6 C1 120.80(16) . . ?
C5 C6 H00O 119.6 . . ?
C1 C6 H00O 119.6 . . ?
C4 C5 C6 121.78(16) . . ?
C4 C5 H01S 119.1 . . ?
C6 C5 H01S 119.1 . . ?
C5 C4 C3 118.29(15) . . ?
C5 C4 H01Z 120.9 . . ?
C3 C4 H01Z 120.9 . . ?
N2 C20 P2 110.53(9) . . ?
N2 C20 H00D 109.5 . . ?
P2 C20 H00D 109.5 . . ?
N2 C20 H00E 109.5 . . ?
P2 C20 H00E 109.5 . . ?
H00D C20 H00E 108.1 . . ?
C23 C21 C22 112.08(12) . . ?
C23 C21 P2 115.44(10) . . ?
C22 C21 P2 110.21(10) . . ?
C23 C21 H00K 106.1 . . ?
C22 C21 H00K 106.1 . . ?
P2 C21 H00K 106.1 . . ?
C21 C22 H00U 109.5 . . ?
C21 C22 H00V 109.5 . . ?
H00U C22 H00V 109.5 . . ?
C21 C22 H00W 109.5 . . ?
H00U C22 H00W 109.5 . . ?
H00V C22 H00W 109.5 . . ?
C21 C23 H00R 109.5 . . ?
C21 C23 H00S 109.5 . . ?
H00R C23 H00S 109.5 . . ?
C21 C23 H00T 109.5 . . ?
H00R C23 H00T 109.5 . . ?
H00S C23 H00T 109.5 . . ?
C25 C24 C26 111.35(12) . . ?
C25 C24 P2 115.09(10) . . ?
C26 C24 P2 108.96(9) . . ?
C25 C24 H24 107.0 . . ?
C26 C24 H24 107.0 . . ?
P2 C24 H24 107.0 . . ?
C24 C25 H25 109.5 . . ?
C24 C25 H00M 109.5 . . ?
H25 C25 H00M 109.5 . . ?
C24 C25 H00N 109.5 . . ?
H25 C25 H00N 109.5 . . ?
H00M C25 H00N 109.5 . . ?
C24 C26 H00Z 109.5 . . ?
C24 C26 H010 109.5 . . ?
H00Z C26 H010 109.5 . . ?
C24 C26 H011 109.5 . . ?
H00Z C26 H011 109.5 . . ?
H010 C26 H011 109.5 . . ?
N3 C27 C28 119.03(12) . . ?
N3 C27 C32 124.24(12) . . ?
C28 C27 C32 116.72(13) . . ?
C29 C28 C27 121.75(14) . . ?
C29 C28 H00Y 119.1 . . ?
C27 C28 H00Y 119.1 . . ?
C31 C30 C29 118.15(15) . . ?
C31 C30 H01O 120.9 . . ?
C29 C30 H01O 120.9 . . ?
C30 C31 C32 121.69(15) . . ?
C30 C31 H01N 119.2 . . ?
C32 C31 H01N 119.2 . . ?
C31 C32 C27 120.74(14) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
N3 C33 P3 111.51(9) . . ?
N3 C33 H00G 109.3 . . ?
P3 C33 H00G 109.3 . . ?
N3 C33 H00H 109.3 . . ?
P3 C33 H00H 109.3 . . ?
H00G C33 H00H 108.0 . . ?
C35 C34 C36 111.62(12) . . ?
C35 C34 P3 111.75(10) . . ?
C36 C34 P3 115.09(10) . . ?
C35 C34 H00F 105.9 . . ?
C36 C34 H00F 105.9 . . ?
P3 C34 H00F 105.9 . . ?
C34 C35 H01G 109.5 . . ?
C34 C35 H01H 109.5 . . ?
H01G C35 H01H 109.5 . . ?
C34 C35 H01I 109.5 . . ?
H01G C35 H01I 109.5 . . ?
H01H C35 H01I 109.5 . . ?
C39 C37 C38 111.75(14) . . ?
C39 C37 P3 109.21(11) . . ?
C38 C37 P3 114.01(12) . . ?
C39 C37 H01F 107.2 . . ?
C38 C37 H01F 107.2 . . ?
P3 C37 H01F 107.2 . . ?
C37 C38 H01T 109.5 . . ?
C37 C38 H01U 109.5 . . ?
H01T C38 H01U 109.5 . . ?
C37 C38 H01V 109.5 . . ?
H01T C38 H01V 109.5 . . ?
H01U C38 H01V 109.5 . . ?
C37 C39 H01W 109.5 . . ?
C37 C39 H01X 109.5 . . ?
H01W C39 H01X 109.5 . . ?
C37 C39 H01Y 109.5 . . ?
H01W C39 H01Y 109.5 . . ?
H01X C39 H01Y 109.5 . . ?
C34 C36 H015 109.5 . . ?
C34 C36 H016 109.5 . . ?
H015 C36 H016 109.5 . . ?
C34 C36 H017 109.5 . . ?
H015 C36 H017 109.5 . . ?
H016 C36 H017 109.5 . . ?
C28 C29 C30 120.87(15) . . ?
C28 C29 H01R 119.6 . . ?
C30 C29 H01R 119.6 . . ?
C12 C11 C13 111.24(13) . . ?
C12 C11 P1 114.67(10) . . ?
C13 C11 P1 108.79(10) . . ?
C12 C11 H00P 107.3 . . ?
C13 C11 H00P 107.3 . . ?
P1 C11 H00P 107.3 . . ?
C8 C10 H01J 109.5 . . ?
C8 C10 H01K 109.5 . . ?
H01J C10 H01K 109.5 . . ?
C8 C10 H01L 109.5 . . ?
H01J C10 H01L 109.5 . . ?
H01K C10 H01L 109.5 . . ?
C11 C13 H012 109.5 . . ?
C11 C13 H013 109.5 . . ?
H012 C13 H013 109.5 . . ?
C11 C13 H014 109.5 . . ?
H012 C13 H014 109.5 . . ?
H013 C13 H014 109.5 . . ?
N2 C14 C19 125.10(13) . . ?
N2 C14 C15 118.50(12) . . ?
C19 C14 C15 116.40(13) . . ?
C11 C12 H018 109.5 . . ?
C11 C12 H019 109.5 . . ?
H018 C12 H019 109.5 . . ?
C11 C12 H01A 109.5 . . ?
H018 C12 H01A 109.5 . . ?
H019 C12 H01A 109.5 . . ?
C18 C19 C14 120.87(14) . . ?
C18 C19 H00I 119.6 . . ?
C14 C19 H00I 119.6 . . ?
C17 C18 C19 121.71(15) . . ?
C17 C18 H01B 119.1 . . ?
C19 C18 H01B 119.1 . . ?
C18 C17 C16 118.38(14) . . ?
C18 C17 H01P 120.8 . . ?
C16 C17 H01P 120.8 . . ?
C15 C16 C17 120.74(15) . . ?
C15 C16 H01Q 119.6 . . ?
C17 C16 H01Q 119.6 . . ?
C16 C15 C14 121.82(14) . . ?
C16 C15 H00Q 119.1 . . ?
C14 C15 H00Q 119.1 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.6(4) . . ?
C42 C41 C40 121.0(5) . . ?
C46 C41 C40 121.4(4) . . ?
C41 C42 C43 120.7(4) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 121.4(4) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 119.3(4) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 119.3(4) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C45 C46 C41 121.7(3) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C41' C40' H40D 109.5 . . ?
C41' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C41' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C46' C41' C42' 119.9(11) . . ?
C46' C41' C40' 116.2(11) . . ?
C42' C41' C40' 123.8(9) . . ?
C43' C42' C41' 121.5(11) . . ?
C43' C42' H42' 119.2 . . ?
C41' C42' H42' 119.2 . . ?
C42' C43' C44' 116.1(11) . . ?
C42' C43' H43' 121.9 . . ?
C44' C43' H43' 121.9 . . ?
C45' C44' C43' 123.5(16) . . ?
C45' C44' H44' 118.2 . . ?
C43' C44' H44' 118.2 . . ?
C44' C45' C46' 120.0(12) . . ?
C44' C45' H45' 120.0 . . ?
C46' C45' H45' 120.0 . . ?
C45' C46' C41' 118.2(13) . . ?
C45' C46' H46' 120.9 . . ?
C41' C46' H46' 120.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 C7 -170.79(13) . . . . ?
C6 C1 N1 C7 8.4(2) . . . . ?
C2 C1 N1 Lu1 23.6(2) . . . . ?
C6 C1 N1 Lu1 -157.19(12) . . . . ?
N1 C1 C2 C3 -178.62(13) . . . . ?
C6 C1 C2 C3 2.1(2) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
C11 P1 C8 C10 -42.24(14) . . . . ?
C7 P1 C8 C10 59.56(13) . . . . ?
Ni1 P1 C8 C10 -177.21(11) . . . . ?
Lu1 P1 C8 C10 130.08(11) . . . . ?
C11 P1 C8 C9 86.68(12) . . . . ?
C7 P1 C8 C9 -171.52(11) . . . . ?
Ni1 P1 C8 C9 -48.29(12) . . . . ?
Lu1 P1 C8 C9 -100.99(12) . . . . ?
C1 N1 C7 P1 172.89(10) . . . . ?
Lu1 N1 C7 P1 -19.03(13) . . . . ?
C8 P1 C7 N1 151.86(11) . . . . ?
C11 P1 C7 N1 -101.37(11) . . . . ?
Ni1 P1 C7 N1 32.99(12) . . . . ?
Lu1 P1 C7 N1 12.68(9) . . . . ?
N1 C1 C6 C5 179.20(15) . . . . ?
C2 C1 C6 C5 -1.6(2) . . . . ?
C1 C6 C5 C4 0.2(3) . . . . ?
C6 C5 C4 C3 0.8(3) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C14 N2 C20 P2 177.39(9) . . . . ?
Lu1 N2 C20 P2 -22.42(12) . . . . ?
C21 P2 C20 N2 151.99(9) . . . . ?
C24 P2 C20 N2 -101.35(10) . . . . ?
Ni1 P2 C20 N2 33.63(10) . . . . ?
Lu1 P2 C20 N2 13.53(8) . . . . ?
C20 P2 C21 C23 63.68(12) . . . . ?
C24 P2 C21 C23 -38.73(12) . . . . ?
Ni1 P2 C21 C23 -174.51(9) . . . . ?
Lu1 P2 C21 C23 137.54(9) . . . . ?
C20 P2 C21 C22 -168.10(10) . . . . ?
C24 P2 C21 C22 89.49(10) . . . . ?
Ni1 P2 C21 C22 -46.29(10) . . . . ?
Lu1 P2 C21 C22 -94.24(11) . . . . ?
C21 P2 C24 C25 -60.82(12) . . . . ?
C20 P2 C24 C25 -165.77(11) . . . . ?
Ni1 P2 C24 C25 65.94(11) . . . . ?
Lu1 P2 C24 C25 121.89(9) . . . . ?
C21 P2 C24 C26 173.31(10) . . . . ?
C20 P2 C24 C26 68.36(11) . . . . ?
Ni1 P2 C24 C26 -59.93(12) . . . . ?
Lu1 P2 C24 C26 -3.98(12) . . . . ?
C33 N3 C27 C28 -166.44(13) . . . . ?
Lu1 N3 C27 C28 32.74(18) . . . . ?
C33 N3 C27 C32 14.1(2) . . . . ?
Lu1 N3 C27 C32 -146.71(12) . . . . ?
N3 C27 C28 C29 -176.20(14) . . . . ?
C32 C27 C28 C29 3.3(2) . . . . ?
C29 C30 C31 C32 1.9(3) . . . . ?
C30 C31 C32 C27 -0.7(2) . . . . ?
N3 C27 C32 C31 177.58(14) . . . . ?
C28 C27 C32 C31 -1.9(2) . . . . ?
C27 N3 C33 P3 171.48(10) . . . . ?
Lu1 N3 C33 P3 -25.54(12) . . . . ?
C34 P3 C33 N3 158.08(10) . . . . ?
C37 P3 C33 N3 -94.86(10) . . . . ?
Ni1 P3 C33 N3 38.83(11) . . . . ?
Lu1 P3 C33 N3 16.37(8) . . . . ?
C33 P3 C34 C35 -168.77(11) . . . . ?
C37 P3 C34 C35 89.10(12) . . . . ?
Ni1 P3 C34 C35 -46.63(11) . . . . ?
Lu1 P3 C34 C35 -97.37(12) . . . . ?
C33 P3 C34 C36 62.56(12) . . . . ?
C37 P3 C34 C36 -39.57(12) . . . . ?
Ni1 P3 C34 C36 -175.30(9) . . . . ?
Lu1 P3 C34 C36 133.96(9) . . . . ?
C34 P3 C37 C39 171.33(11) . . . . ?
C33 P3 C37 C39 68.16(12) . . . . ?
Ni1 P3 C37 C39 -60.07(13) . . . . ?
Lu1 P3 C37 C39 -4.35(12) . . . . ?
C34 P3 C37 C38 -62.88(12) . . . . ?
C33 P3 C37 C38 -166.06(11) . . . . ?
Ni1 P3 C37 C38 65.72(13) . . . . ?
Lu1 P3 C37 C38 121.43(11) . . . . ?
C27 C28 C29 C30 -2.1(3) . . . . ?
C31 C30 C29 C28 -0.5(3) . . . . ?
C8 P1 C11 C12 -61.03(12) . . . . ?
C7 P1 C11 C12 -162.93(11) . . . . ?
Ni1 P1 C11 C12 66.77(12) . . . . ?
Lu1 P1 C11 C12 124.52(10) . . . . ?
C8 P1 C11 C13 173.71(10) . . . . ?
C7 P1 C11 C13 71.81(11) . . . . ?
Ni1 P1 C11 C13 -58.49(11) . . . . ?
Lu1 P1 C11 C13 -0.74(11) . . . . ?
C20 N2 C14 C19 12.06(18) . . . . ?
Lu1 N2 C14 C19 -147.87(11) . . . . ?
C20 N2 C14 C15 -168.96(11) . . . . ?
Lu1 N2 C14 C15 31.11(15) . . . . ?
N2 C14 C19 C18 176.06(13) . . . . ?
C15 C14 C19 C18 -2.9(2) . . . . ?
C14 C19 C18 C17 1.1(2) . . . . ?
C19 C18 C17 C16 0.8(2) . . . . ?
C18 C17 C16 C15 -0.6(2) . . . . ?
C17 C16 C15 C14 -1.4(2) . . . . ?
N2 C14 C15 C16 -175.96(12) . . . . ?
C19 C14 C15 C16 3.10(19) . . . . ?
C46 C41 C42 C43 -0.6(6) . . . . ?
C40 C41 C42 C43 177.3(5) . . . . ?
C41 C42 C43 C44 1.7(7) . . . . ?
C42 C43 C44 C45 -1.0(5) . . . . ?
C43 C44 C45 C46 -0.9(5) . . . . ?
C44 C45 C46 C41 2.0(6) . . . . ?
C42 C41 C46 C45 -1.3(6) . . . . ?
C40 C41 C46 C45 -179.2(5) . . . . ?
C46' C41' C42' C43' -0.2(17) . . . . ?
C40' C41' C42' C43' -177.7(9) . . . . ?
C41' C42' C43' C44' 4.8(18) . . . . ?
C42' C43' C44' C45' -9(2) . . . . ?
C43' C44' C45' C46' 9(3) . . . . ?
C44' C45' C46' C41' -4(2) . . . . ?
C42' C41' C46' C45' -0.4(18) . . . . ?
C40' C41' C46' C45' 177.3(10) . . . . ?

_refine_diff_density_max         1.901
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.134

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16056_Complex-2
_database_code_depnum_ccdc_archive 'CCDC 1870304'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        Lu(iPr2PCH2NAr)3tacn
_chemical_name_common            16056_Complex-2
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H72 Lu N6 P3, 0.5(C6 H14)'
_chemical_formula_sum            'C48 H79 Lu N6 P3'
_chemical_formula_weight         1008.05

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   11.5369(5)
_cell_length_b                   38.7027(14)
_cell_length_c                   11.8500(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.211(2)
_cell_angle_gamma                90
_cell_volume                     4898.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2918
_cell_measurement_theta_min      4.57
_cell_measurement_theta_max      74.58

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             2100
_exptl_transmission_factor_min   0.6086
_exptl_transmission_factor_max   0.7538
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    5.066
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   micro
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       "'φ and ω scans"
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43324
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.139
_diffrn_reflns_theta_max         74.647
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             9883
_reflns_number_gt                7815
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Shelxle-(Rev. 712) (Huebschle, C. B., 2011)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0239P)²+3.1422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9881
_refine_ls_number_parameters     536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.44034(2) 0.64948(2) 0.61182(2) 0.01626(5) Uani 1 1 d . . . . .
C1 C 0.6916(3) 0.68679(9) 0.7980(3) 0.0193(7) Uani 1 1 d . . . . .
P1 P 0.69433(9) 0.57383(2) 0.89947(8) 0.02467(19) Uani 1 1 d . . . . .
N1 N 0.5596(2) 0.69707(7) 0.7485(2) 0.0184(6) Uani 1 1 d . . . . .
P2 P 0.31900(10) 0.59475(3) 0.39088(9) 0.0298(2) Uani 1 1 d . . . . .
C2 C 0.5169(3) 0.70422(9) 0.8508(3) 0.0236(7) Uani 1 1 d . . . . .
H00G H 0.465441 0.725506 0.832523 0.028 Uiso 1 1 calc R U . . .
H2 H 0.590758 0.708208 0.926709 0.028 Uiso 1 1 calc R U . . .
N2 N 0.3359(2) 0.66425(7) 0.7560(2) 0.0199(6) Uani 1 1 d . . . . .
N3 N 0.3254(2) 0.70344(7) 0.5415(2) 0.0188(6) Uani 1 1 d . . . . .
P3 P 0.68256(8) 0.68804(2) 0.39201(7) 0.01925(17) Uani 1 1 d . . . . .
C3 C 0.4405(3) 0.67446(9) 0.8702(3) 0.0231(7) Uani 1 1 d . . . . .
H00A H 0.496116 0.654321 0.902461 0.028 Uiso 1 1 calc R U . . .
H00B H 0.406036 0.681261 0.931784 0.028 Uiso 1 1 calc R U . . .
C9 C 0.9091(3) 0.70149(10) 0.9004(3) 0.0301(8) Uani 1 1 d . . . . .
H00T H 0.973033 0.718242 0.934696 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7840(3) 0.71121(10) 0.8504(3) 0.0245(7) Uani 1 1 d . . . . .
H00L H 0.761643 0.734771 0.852297 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5383(3) 0.72783(8) 0.6661(3) 0.0196(7) Uani 1 1 d . . . . .
H00D H 0.577194 0.723649 0.605886 0.024 Uiso 1 1 calc R U . . .
H00E H 0.578881 0.748352 0.714959 0.024 Uiso 1 1 calc R U . . .
N4 N 0.6220(2) 0.62887(7) 0.7375(2) 0.0198(6) Uani 1 1 d . . . . .
C4 C 0.2443(3) 0.69301(9) 0.7067(3) 0.0234(7) Uani 1 1 d . . . . .
H01J H 0.279746 0.714415 0.752553 0.028 Uiso 1 1 calc R U . . .
H01K H 0.166674 0.687466 0.720046 0.028 Uiso 1 1 calc R U . . .
N6 N 0.4853(2) 0.67099(7) 0.4566(2) 0.0174(6) Uani 1 1 d . . . . .
C6 C 0.3991(3) 0.73492(9) 0.5995(3) 0.0224(7) Uani 1 1 d . . . . .
H00M H 0.365183 0.744636 0.657935 0.027 Uiso 1 1 calc R U . . .
H00N H 0.388351 0.752510 0.535645 0.027 Uiso 1 1 calc R U . . .
N5 N 0.2953(2) 0.60909(8) 0.5988(2) 0.0216(6) Uani 1 1 d . . . . .
C5 C 0.2118(3) 0.69953(9) 0.5720(3) 0.0217(7) Uani 1 1 d . . . . .
H5 H 0.160818 0.680032 0.524654 0.026 Uiso 1 1 calc R U . . .
H00P H 0.160516 0.720773 0.547660 0.026 Uiso 1 1 calc R U . . .
C10 C 0.9386(3) 0.66702(11) 0.8993(3) 0.0315(9) Uani 1 1 d . . . . .
H011 H 1.023728 0.660018 0.934844 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8471(3) 0.64242(9) 0.8474(3) 0.0251(8) Uani 1 1 d . . . . .
H00S H 0.870954 0.618924 0.847570 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7190(3) 0.65124(9) 0.7943(3) 0.0196(6) Uani 1 1 d . . . . .
C13 C 0.6538(3) 0.59230(9) 0.7427(3) 0.0229(7) Uani 1 1 d . . . . .
H00U H 0.725930 0.589282 0.717614 0.027 Uiso 1 1 calc R U . . .
H00V H 0.582027 0.579413 0.684304 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7568(3) 0.53064(9) 0.8821(3) 0.0265(8) Uani 1 1 d . . . . .
H01A H 0.694164 0.518697 0.809915 0.032 Uiso 1 1 calc R U . . .
C15 C 0.8792(3) 0.53448(10) 0.8621(4) 0.0336(9) Uani 1 1 d . . . . .
H01D H 0.863106 0.546317 0.784512 0.050 Uiso 1 1 calc R U . . .
H01E H 0.914457 0.511559 0.860059 0.050 Uiso 1 1 calc R U . . .
H01F H 0.938615 0.548020 0.928815 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5298(3) 0.56485(11) 0.8861(3) 0.0318(9) Uani 1 1 d . . . . .
H01S H 0.479009 0.585123 0.842067 0.038 Uiso 1 1 calc R U . . .
C18 C 0.5194(4) 0.56413(12) 1.0100(4) 0.0450(11) Uani 1 1 d . . . . .
H014 H 0.430885 0.564219 0.999165 0.067 Uiso 1 1 calc R U . . .
H015 H 0.560969 0.584514 1.056907 0.067 Uiso 1 1 calc R U . . .
H016 H 0.559608 0.543174 1.053799 0.067 Uiso 1 1 calc R U . . .
C16 C 0.7783(4) 0.50893(10) 0.9961(4) 0.0346(9) Uani 1 1 d . . . . .
H01O H 0.699194 0.506426 1.008064 0.052 Uiso 1 1 calc R U . . .
H01P H 0.839962 0.520410 1.067227 0.052 Uiso 1 1 calc R U . . .
H01Q H 0.809534 0.486054 0.986061 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2721(3) 0.63320(9) 0.7759(3) 0.0221(7) Uani 1 1 d . . . . .
C19 C 0.4673(4) 0.53317(11) 0.8118(4) 0.0367(9) Uani 1 1 d . . . . .
H01T H 0.378358 0.532958 0.799453 0.055 Uiso 1 1 calc R U . . .
H01U H 0.507648 0.512225 0.855558 0.055 Uiso 1 1 calc R U . . .
H01V H 0.475557 0.533930 0.732498 0.055 Uiso 1 1 calc R U . . .
C23 C 0.1402(3) 0.57604(11) 0.8011(3) 0.0308(8) Uani 1 1 d . . . . .
H00X H 0.094156 0.556475 0.809125 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1665(3) 0.60212(10) 0.8855(3) 0.0315(9) Uani 1 1 d . . . . .
H22 H 0.140533 0.600539 0.952422 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2315(3) 0.63083(10) 0.8712(3) 0.0297(8) Uani 1 1 d . . . . .
H00W H 0.248533 0.649236 0.928277 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2622(4) 0.58087(10) 0.5097(3) 0.0292(8) Uani 1 1 d . . . . .
H01B H 0.170509 0.577233 0.474670 0.035 Uiso 1 1 calc R U . . .
H01C H 0.303367 0.559087 0.548182 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2483(3) 0.60600(9) 0.6891(3) 0.0219(7) Uani 1 1 d . . . . .
C24 C 0.1794(3) 0.57771(10) 0.7049(3) 0.0263(8) Uani 1 1 d . . . . .
H00Q H 0.159372 0.559287 0.647706 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4099(5) 0.56212(12) 0.2344(4) 0.0468(12) Uani 1 1 d . . . . .
H024 H 0.449915 0.541822 0.215276 0.070 Uiso 1 1 calc R U . . .
H025 H 0.465370 0.582158 0.247226 0.070 Uiso 1 1 calc R U . . .
H026 H 0.330625 0.566797 0.166470 0.070 Uiso 1 1 calc R U . . .
C28 C 0.5068(4) 0.54489(12) 0.4521(4) 0.0476(11) Uani 1 1 d . . . . .
H021 H 0.543536 0.525165 0.425653 0.071 Uiso 1 1 calc R U . . .
H022 H 0.490264 0.538459 0.524570 0.071 Uiso 1 1 calc R U . . .
H023 H 0.565310 0.564390 0.471626 0.071 Uiso 1 1 calc R U . . .
C27 C 0.3846(4) 0.55523(10) 0.3501(4) 0.0362(10) Uani 1 1 d . . . . .
H01R H 0.322843 0.535942 0.334717 0.043 Uiso 1 1 calc R U . . .
C30 C 0.1706(4) 0.60127(11) 0.2553(4) 0.0387(10) Uani 1 1 d . . . . .
H01W H 0.194390 0.610764 0.188518 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0946(4) 0.56841(12) 0.2061(4) 0.0486(12) Uani 1 1 d . . . . .
H027 H 0.018108 0.574242 0.136501 0.073 Uiso 1 1 calc R U . . .
H028 H 0.072409 0.557803 0.270328 0.073 Uiso 1 1 calc R U . . .
H029 H 0.144683 0.552134 0.180086 0.073 Uiso 1 1 calc R U . . .
C32 C 0.0894(4) 0.62824(12) 0.2828(4) 0.0456(11) Uani 1 1 d . . . . .
H018 H 0.136966 0.649756 0.308577 0.068 Uiso 1 1 calc R U . . .
H019 H 0.064276 0.619852 0.348205 0.068 Uiso 1 1 calc R U . . .
H020 H 0.014696 0.632539 0.209441 0.068 Uiso 1 1 calc R U . . .
C33 C 0.2956(3) 0.70323(9) 0.4101(3) 0.0199(7) Uani 1 1 d . . . . .
C34 C 0.1876(3) 0.71828(9) 0.3293(3) 0.0228(7) Uani 1 1 d . . . . .
H012 H 0.133743 0.730374 0.359513 0.027 Uiso 1 1 calc R U . . .
C35 C 0.1567(3) 0.71595(9) 0.2043(3) 0.0267(8) Uani 1 1 d . . . . .
H35 H 0.081413 0.725842 0.148718 0.032 Uiso 1 1 calc R U . . .
C36 C 0.2378(3) 0.69900(9) 0.1626(3) 0.0235(7) Uani 1 1 d . . . . .
H00R H 0.216801 0.696761 0.077351 0.028 Uiso 1 1 calc R U . . .
C37 C 0.3496(3) 0.68509(9) 0.2428(3) 0.0231(7) Uani 1 1 d . . . . .
H37 H 0.405345 0.674664 0.210947 0.028 Uiso 1 1 calc R U . . .
C38 C 0.3828(3) 0.68603(9) 0.3706(3) 0.0194(7) Uani 1 1 d . . . . .
C39 C 0.5752(3) 0.65459(8) 0.4136(3) 0.0200(7) Uani 1 1 d . . . . .
H39 H 0.530016 0.642627 0.335333 0.024 Uiso 1 1 calc R U . . .
H00K H 0.624757 0.637180 0.473674 0.024 Uiso 1 1 calc R U . . .
C40 C 0.7481(3) 0.66657(10) 0.2877(3) 0.0255(8) Uani 1 1 d . . . . .
H40 H 0.785457 0.643784 0.322693 0.031 Uiso 1 1 calc R U . . .
C41 C 0.6441(4) 0.66109(12) 0.1631(3) 0.0371(10) Uani 1 1 d . . . . .
H01X H 0.603389 0.683232 0.131826 0.056 Uiso 1 1 calc R U . . .
H01Y H 0.582198 0.644877 0.170731 0.056 Uiso 1 1 calc R U . . .
H01Z H 0.679779 0.651636 0.106568 0.056 Uiso 1 1 calc R U . . .
C42 C 0.8491(4) 0.68976(11) 0.2731(4) 0.0355(9) Uani 1 1 d . . . . .
H00Y H 0.879415 0.679393 0.213963 0.053 Uiso 1 1 calc R U . . .
H00Z H 0.918905 0.692125 0.351955 0.053 Uiso 1 1 calc R U . . .
H010 H 0.813640 0.712598 0.244182 0.053 Uiso 1 1 calc R U . . .
C43 C 0.8114(3) 0.68436(10) 0.5460(3) 0.0250(8) Uani 1 1 d . . . . .
H43 H 0.768800 0.682270 0.605143 0.030 Uiso 1 1 calc R U . . .
C44 C 0.8884(3) 0.71758(10) 0.5806(3) 0.0313(9) Uani 1 1 d . . . . .
H01G H 0.935284 0.720575 0.527392 0.047 Uiso 1 1 calc R U . . .
H01H H 0.947066 0.716135 0.665576 0.047 Uiso 1 1 calc R U . . .
H01I H 0.832308 0.737328 0.570918 0.047 Uiso 1 1 calc R U . . .
C45 C 0.8949(3) 0.65245(10) 0.5666(3) 0.0319(8) Uani 1 1 d . . . . .
H01L H 0.842649 0.631649 0.545111 0.048 Uiso 1 1 calc R U . . .
H01M H 0.951250 0.651292 0.652464 0.048 Uiso 1 1 calc R U . . .
H01N H 0.944417 0.653944 0.515319 0.048 Uiso 1 1 calc R U . . .
C46 C 0.1977(6) 0.44239(18) 0.6481(6) 0.095(2) Uani 1 1 d . . . . .
H02E H 0.134830 0.425820 0.651337 0.142 Uiso 1 1 calc R U . . .
H02F H 0.230031 0.455566 0.724285 0.142 Uiso 1 1 calc R U . . .
H02G H 0.266682 0.429917 0.637128 0.142 Uiso 1 1 calc R U . . .
C47 C 0.1385(6) 0.46687(17) 0.5422(6) 0.0776(18) Uani 1 1 d . . . . .
H02C H 0.107125 0.453402 0.465486 0.093 Uiso 1 1 calc R U . . .
H02D H 0.203244 0.483009 0.537815 0.093 Uiso 1 1 calc R U . . .
C48 C 0.0302(5) 0.48778(14) 0.5526(4) 0.0610(15) Uani 1 1 d . . . . .
H02A H -0.034228 0.471585 0.557409 0.073 Uiso 1 1 calc R U . . .
H02B H 0.061772 0.501241 0.629266 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.210(3) . ?
Lu1 N6 2.251(3) . ?
Lu1 N5 2.252(3) . ?
Lu1 N3 2.445(3) . ?
Lu1 N1 2.495(3) . ?
Lu1 N2 2.502(3) . ?
Lu1 P2 3.2451(9) . ?
C1 C8 1.383(5) . ?
C1 C12 1.416(5) . ?
C1 N1 1.465(4) . ?
P1 C14 1.862(4) . ?
P1 C17 1.876(4) . ?
P1 C13 1.878(3) . ?
N1 C2 1.498(4) . ?
N1 C7 1.499(4) . ?
P2 C26 1.843(4) . ?
P2 C27 1.850(4) . ?
P2 C30 1.870(4) . ?
C2 C3 1.519(5) . ?
C2 H00G 0.9900 . ?
C2 H2 0.9900 . ?
N2 C20 1.473(4) . ?
N2 C3 1.486(4) . ?
N2 C4 1.493(4) . ?
N3 C33 1.462(4) . ?
N3 C5 1.493(4) . ?
N3 C6 1.496(4) . ?
P3 C40 1.870(3) . ?
P3 C43 1.873(3) . ?
P3 C39 1.874(3) . ?
C3 H00A 0.9900 . ?
C3 H00B 0.9900 . ?
C9 C10 1.378(5) . ?
C9 C8 1.390(5) . ?
C9 H00T 0.9500 . ?
C8 H00L 0.9500 . ?
C7 C6 1.522(4) . ?
C7 H00D 0.9900 . ?
C7 H00E 0.9900 . ?
N4 C12 1.373(4) . ?
N4 C13 1.458(4) . ?
C4 C5 1.517(4) . ?
C4 H01J 0.9900 . ?
C4 H01K 0.9900 . ?
N6 C38 1.366(4) . ?
N6 C39 1.463(4) . ?
C6 H00M 0.9900 . ?
C6 H00N 0.9900 . ?
N5 C25 1.375(4) . ?
N5 C26 1.466(4) . ?
C5 H5 0.9900 . ?
C5 H00P 0.9900 . ?
C10 C11 1.382(5) . ?
C10 H011 0.9500 . ?
C11 C12 1.412(4) . ?
C11 H00S 0.9500 . ?
C13 H00U 0.9900 . ?
C13 H00V 0.9900 . ?
C14 C15 1.524(5) . ?
C14 C16 1.530(5) . ?
C14 H01A 1.0000 . ?
C15 H01D 0.9800 . ?
C15 H01E 0.9800 . ?
C15 H01F 0.9800 . ?
C17 C18 1.518(5) . ?
C17 C19 1.523(5) . ?
C17 H01S 1.0000 . ?
C18 H014 0.9800 . ?
C18 H015 0.9800 . ?
C18 H016 0.9800 . ?
C16 H01O 0.9800 . ?
C16 H01P 0.9800 . ?
C16 H01Q 0.9800 . ?
C20 C21 1.380(5) . ?
C20 C25 1.424(5) . ?
C19 H01T 0.9800 . ?
C19 H01U 0.9800 . ?
C19 H01V 0.9800 . ?
C23 C22 1.372(5) . ?
C23 C24 1.378(5) . ?
C23 H00X 0.9500 . ?
C22 C21 1.387(5) . ?
C22 H22 0.9500 . ?
C21 H00W 0.9500 . ?
C26 H01B 0.9900 . ?
C26 H01C 0.9900 . ?
C25 C24 1.406(5) . ?
C24 H00Q 0.9500 . ?
C29 C27 1.530(5) . ?
C29 H024 0.9800 . ?
C29 H025 0.9800 . ?
C29 H026 0.9800 . ?
C28 C27 1.523(6) . ?
C28 H021 0.9800 . ?
C28 H022 0.9800 . ?
C28 H023 0.9800 . ?
C27 H01R 1.0000 . ?
C30 C32 1.518(6) . ?
C30 C31 1.529(5) . ?
C30 H01W 1.0000 . ?
C31 H027 0.9800 . ?
C31 H028 0.9800 . ?
C31 H029 0.9800 . ?
C32 H018 0.9800 . ?
C32 H019 0.9800 . ?
C32 H020 0.9800 . ?
C33 C34 1.381(4) . ?
C33 C38 1.425(5) . ?
C34 C35 1.390(5) . ?
C34 H012 0.9500 . ?
C35 C36 1.377(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(5) . ?
C36 H00R 0.9500 . ?
C37 C38 1.415(4) . ?
C37 H37 0.9500 . ?
C39 H39 0.9900 . ?
C39 H00K 0.9900 . ?
C40 C41 1.526(5) . ?
C40 C42 1.531(5) . ?
C40 H40 1.0000 . ?
C41 H01X 0.9800 . ?
C41 H01Y 0.9800 . ?
C41 H01Z 0.9800 . ?
C42 H00Y 0.9800 . ?
C42 H00Z 0.9800 . ?
C42 H010 0.9800 . ?
C43 C44 1.528(5) . ?
C43 C45 1.528(5) . ?
C43 H43 1.0000 . ?
C44 H01G 0.9800 . ?
C44 H01H 0.9800 . ?
C44 H01I 0.9800 . ?
C45 H01L 0.9800 . ?
C45 H01M 0.9800 . ?
C45 H01N 0.9800 . ?
C46 C47 1.513(8) . ?
C46 H02E 0.9800 . ?
C46 H02F 0.9800 . ?
C46 H02G 0.9800 . ?
C47 C48 1.533(8) . ?
C47 H02C 0.9900 . ?
C47 H02D 0.9900 . ?
C48 C48 1.508(10) 3_566 ?
C48 H02A 0.9900 . ?
C48 H02B 0.9900 . ?

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 N6 103.37(10) . . ?
N4 Lu1 N5 106.64(10) . . ?
N6 Lu1 N5 126.55(9) . . ?
N4 Lu1 N3 142.34(10) . . ?
N6 Lu1 N3 70.64(9) . . ?
N5 Lu1 N3 106.04(10) . . ?
N4 Lu1 N1 71.29(10) . . ?
N6 Lu1 N1 90.94(9) . . ?
N5 Lu1 N1 140.37(9) . . ?
N3 Lu1 N1 71.68(9) . . ?
N4 Lu1 N2 101.61(9) . . ?
N6 Lu1 N2 142.48(10) . . ?
N5 Lu1 N2 70.61(9) . . ?
N3 Lu1 N2 72.44(9) . . ?
N1 Lu1 N2 71.21(9) . . ?
N4 Lu1 P2 108.54(8) . . ?
N6 Lu1 P2 75.19(7) . . ?
N5 Lu1 P2 53.77(7) . . ?
N3 Lu1 P2 105.64(6) . . ?
N1 Lu1 P2 165.81(6) . . ?
N2 Lu1 P2 121.88(7) . . ?
C8 C1 C12 122.4(3) . . ?
C8 C1 N1 120.1(3) . . ?
C12 C1 N1 117.5(3) . . ?
C14 P1 C17 104.25(18) . . ?
C14 P1 C13 101.19(16) . . ?
C17 P1 C13 96.98(16) . . ?
C1 N1 C2 109.7(2) . . ?
C1 N1 C7 111.5(2) . . ?
C2 N1 C7 110.9(3) . . ?
C1 N1 Lu1 107.11(19) . . ?
C2 N1 Lu1 113.09(19) . . ?
C7 N1 Lu1 104.43(18) . . ?
C26 P2 C27 104.89(18) . . ?
C26 P2 C30 102.80(18) . . ?
C27 P2 C30 102.67(19) . . ?
C26 P2 Lu1 75.13(11) . . ?
C27 P2 Lu1 131.00(14) . . ?
C30 P2 Lu1 125.50(14) . . ?
N1 C2 C3 111.7(3) . . ?
N1 C2 H00G 109.3 . . ?
C3 C2 H00G 109.3 . . ?
N1 C2 H2 109.3 . . ?
C3 C2 H2 109.3 . . ?
H00G C2 H2 107.9 . . ?
C20 N2 C3 110.8(3) . . ?
C20 N2 C4 110.4(3) . . ?
C3 N2 C4 111.7(3) . . ?
C20 N2 Lu1 108.70(19) . . ?
C3 N2 Lu1 104.30(19) . . ?
C4 N2 Lu1 110.81(19) . . ?
C33 N3 C5 112.5(2) . . ?
C33 N3 C6 110.9(3) . . ?
C5 N3 C6 111.7(3) . . ?
C33 N3 Lu1 103.72(19) . . ?
C5 N3 Lu1 104.10(19) . . ?
C6 N3 Lu1 113.47(18) . . ?
C40 P3 C43 103.87(16) . . ?
C40 P3 C39 103.66(15) . . ?
C43 P3 C39 97.85(15) . . ?
N2 C3 C2 112.5(3) . . ?
N2 C3 H00A 109.1 . . ?
C2 C3 H00A 109.1 . . ?
N2 C3 H00B 109.1 . . ?
C2 C3 H00B 109.1 . . ?
H00A C3 H00B 107.8 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H00T 120.7 . . ?
C8 C9 H00T 120.7 . . ?
C1 C8 C9 120.4(3) . . ?
C1 C8 H00L 119.8 . . ?
C9 C8 H00L 119.8 . . ?
N1 C7 C6 111.3(3) . . ?
N1 C7 H00D 109.4 . . ?
C6 C7 H00D 109.4 . . ?
N1 C7 H00E 109.4 . . ?
C6 C7 H00E 109.4 . . ?
H00D C7 H00E 108.0 . . ?
C12 N4 C13 116.5(3) . . ?
C12 N4 Lu1 119.5(2) . . ?
C13 N4 Lu1 122.6(2) . . ?
N2 C4 C5 113.1(3) . . ?
N2 C4 H01J 109.0 . . ?
C5 C4 H01J 109.0 . . ?
N2 C4 H01K 109.0 . . ?
C5 C4 H01K 109.0 . . ?
H01J C4 H01K 107.8 . . ?
C38 N6 C39 117.0(3) . . ?
C38 N6 Lu1 111.4(2) . . ?
C39 N6 Lu1 122.49(19) . . ?
N3 C6 C7 113.4(3) . . ?
N3 C6 H00M 108.9 . . ?
C7 C6 H00M 108.9 . . ?
N3 C6 H00N 108.9 . . ?
C7 C6 H00N 108.9 . . ?
H00M C6 H00N 107.7 . . ?
C25 N5 C26 115.1(3) . . ?
C25 N5 Lu1 120.5(2) . . ?
C26 N5 Lu1 123.4(2) . . ?
N3 C5 C4 112.4(3) . . ?
N3 C5 H5 109.1 . . ?
C4 C5 H5 109.1 . . ?
N3 C5 H00P 109.1 . . ?
C4 C5 H00P 109.1 . . ?
H5 C5 H00P 107.9 . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 H011 119.3 . . ?
C11 C10 H011 119.3 . . ?
C10 C11 C12 121.8(3) . . ?
C10 C11 H00S 119.1 . . ?
C12 C11 H00S 119.1 . . ?
N4 C12 C11 126.0(3) . . ?
N4 C12 C1 118.6(3) . . ?
C11 C12 C1 115.4(3) . . ?
N4 C13 P1 112.1(2) . . ?
N4 C13 H00U 109.2 . . ?
P1 C13 H00U 109.2 . . ?
N4 C13 H00V 109.2 . . ?
P1 C13 H00V 109.2 . . ?
H00U C13 H00V 107.9 . . ?
C15 C14 C16 109.9(3) . . ?
C15 C14 P1 110.5(3) . . ?
C16 C14 P1 109.6(3) . . ?
C15 C14 H01A 108.9 . . ?
C16 C14 H01A 108.9 . . ?
P1 C14 H01A 108.9 . . ?
C14 C15 H01D 109.5 . . ?
C14 C15 H01E 109.5 . . ?
H01D C15 H01E 109.5 . . ?
C14 C15 H01F 109.5 . . ?
H01D C15 H01F 109.5 . . ?
H01E C15 H01F 109.5 . . ?
C18 C17 C19 110.5(3) . . ?
C18 C17 P1 111.7(3) . . ?
C19 C17 P1 116.2(3) . . ?
C18 C17 H01S 105.9 . . ?
C19 C17 H01S 105.9 . . ?
P1 C17 H01S 105.9 . . ?
C17 C18 H014 109.5 . . ?
C17 C18 H015 109.5 . . ?
H014 C18 H015 109.5 . . ?
C17 C18 H016 109.5 . . ?
H014 C18 H016 109.5 . . ?
H015 C18 H016 109.5 . . ?
C14 C16 H01O 109.5 . . ?
C14 C16 H01P 109.5 . . ?
H01O C16 H01P 109.5 . . ?
C14 C16 H01Q 109.5 . . ?
H01O C16 H01Q 109.5 . . ?
H01P C16 H01Q 109.5 . . ?
C21 C20 C25 120.6(3) . . ?
C21 C20 N2 121.9(3) . . ?
C25 C20 N2 117.4(3) . . ?
C17 C19 H01T 109.5 . . ?
C17 C19 H01U 109.5 . . ?
H01T C19 H01U 109.5 . . ?
C17 C19 H01V 109.5 . . ?
H01T C19 H01V 109.5 . . ?
H01U C19 H01V 109.5 . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 H00X 119.4 . . ?
C24 C23 H00X 119.4 . . ?
C23 C22 C21 118.8(3) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H00W 119.3 . . ?
C22 C21 H00W 119.3 . . ?
N5 C26 P2 105.2(2) . . ?
N5 C26 H01B 110.7 . . ?
P2 C26 H01B 110.7 . . ?
N5 C26 H01C 110.7 . . ?
P2 C26 H01C 110.7 . . ?
H01B C26 H01C 108.8 . . ?
N5 C25 C24 125.4(3) . . ?
N5 C25 C20 118.2(3) . . ?
C24 C25 C20 116.4(3) . . ?
C23 C24 C25 121.7(3) . . ?
C23 C24 H00Q 119.1 . . ?
C25 C24 H00Q 119.1 . . ?
C27 C29 H024 109.5 . . ?
C27 C29 H025 109.5 . . ?
H024 C29 H025 109.5 . . ?
C27 C29 H026 109.5 . . ?
H024 C29 H026 109.5 . . ?
H025 C29 H026 109.5 . . ?
C27 C28 H021 109.5 . . ?
C27 C28 H022 109.5 . . ?
H021 C28 H022 109.5 . . ?
C27 C28 H023 109.5 . . ?
H021 C28 H023 109.5 . . ?
H022 C28 H023 109.5 . . ?
C28 C27 C29 108.9(4) . . ?
C28 C27 P2 110.9(3) . . ?
C29 C27 P2 109.0(3) . . ?
C28 C27 H01R 109.3 . . ?
C29 C27 H01R 109.3 . . ?
P2 C27 H01R 109.3 . . ?
C32 C30 C31 110.0(4) . . ?
C32 C30 P2 110.3(3) . . ?
C31 C30 P2 114.9(3) . . ?
C32 C30 H01W 107.1 . . ?
C31 C30 H01W 107.1 . . ?
P2 C30 H01W 107.1 . . ?
C30 C31 H027 109.5 . . ?
C30 C31 H028 109.5 . . ?
H027 C31 H028 109.5 . . ?
C30 C31 H029 109.5 . . ?
H027 C31 H029 109.5 . . ?
H028 C31 H029 109.5 . . ?
C30 C32 H018 109.5 . . ?
C30 C32 H019 109.5 . . ?
H018 C32 H019 109.5 . . ?
C30 C32 H020 109.5 . . ?
H018 C32 H020 109.5 . . ?
H019 C32 H020 109.5 . . ?
C34 C33 C38 122.2(3) . . ?
C34 C33 N3 121.6(3) . . ?
C38 C33 N3 116.2(3) . . ?
C33 C34 C35 120.9(3) . . ?
C33 C34 H012 119.6 . . ?
C35 C34 H012 119.6 . . ?
C36 C35 C34 118.5(3) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C37 121.4(3) . . ?
C35 C36 H00R 119.3 . . ?
C37 C36 H00R 119.3 . . ?
C36 C37 C38 121.8(3) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
N6 C38 C37 126.5(3) . . ?
N6 C38 C33 118.3(3) . . ?
C37 C38 C33 115.1(3) . . ?
N6 C39 P3 109.9(2) . . ?
N6 C39 H39 109.7 . . ?
P3 C39 H39 109.7 . . ?
N6 C39 H00K 109.7 . . ?
P3 C39 H00K 109.7 . . ?
H39 C39 H00K 108.2 . . ?
C41 C40 C42 109.0(3) . . ?
C41 C40 P3 109.6(2) . . ?
C42 C40 P3 109.2(3) . . ?
C41 C40 H40 109.7 . . ?
C42 C40 H40 109.7 . . ?
P3 C40 H40 109.7 . . ?
C40 C41 H01X 109.5 . . ?
C40 C41 H01Y 109.5 . . ?
H01X C41 H01Y 109.5 . . ?
C40 C41 H01Z 109.5 . . ?
H01X C41 H01Z 109.5 . . ?
H01Y C41 H01Z 109.5 . . ?
C40 C42 H00Y 109.5 . . ?
C40 C42 H00Z 109.5 . . ?
H00Y C42 H00Z 109.5 . . ?
C40 C42 H010 109.5 . . ?
H00Y C42 H010 109.5 . . ?
H00Z C42 H010 109.5 . . ?
C44 C43 C45 111.7(3) . . ?
C44 C43 P3 111.4(2) . . ?
C45 C43 P3 115.9(2) . . ?
C44 C43 H43 105.7 . . ?
C45 C43 H43 105.7 . . ?
P3 C43 H43 105.7 . . ?
C43 C44 H01G 109.5 . . ?
C43 C44 H01H 109.5 . . ?
H01G C44 H01H 109.5 . . ?
C43 C44 H01I 109.5 . . ?
H01G C44 H01I 109.5 . . ?
H01H C44 H01I 109.5 . . ?
C43 C45 H01L 109.5 . . ?
C43 C45 H01M 109.5 . . ?
H01L C45 H01M 109.5 . . ?
C43 C45 H01N 109.5 . . ?
H01L C45 H01N 109.5 . . ?
H01M C45 H01N 109.5 . . ?
C47 C46 H02E 109.5 . . ?
C47 C46 H02F 109.5 . . ?
H02E C46 H02F 109.5 . . ?
C47 C46 H02G 109.5 . . ?
H02E C46 H02G 109.5 . . ?
H02F C46 H02G 109.5 . . ?
C46 C47 C48 113.0(5) . . ?
C46 C47 H02C 109.0 . . ?
C48 C47 H02C 109.0 . . ?
C46 C47 H02D 109.0 . . ?
C48 C47 H02D 109.0 . . ?
H02C C47 H02D 107.8 . . ?
C48 C48 C47 113.6(6) 3_566 . ?
C48 C48 H02A 108.8 3_566 . ?
C47 C48 H02A 108.8 . . ?
C48 C48 H02B 108.8 3_566 . ?
C47 C48 H02B 108.8 . . ?
H02A C48 H02B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 N1 C2 -73.9(4) . . . . ?
C12 C1 N1 C2 103.5(3) . . . . ?
C8 C1 N1 C7 49.3(4) . . . . ?
C12 C1 N1 C7 -133.3(3) . . . . ?
C8 C1 N1 Lu1 163.0(2) . . . . ?
C12 C1 N1 Lu1 -19.6(3) . . . . ?
C1 N1 C2 C3 -102.1(3) . . . . ?
C7 N1 C2 C3 134.3(3) . . . . ?
Lu1 N1 C2 C3 17.4(3) . . . . ?
C20 N2 C3 C2 174.3(3) . . . . ?
C4 N2 C3 C2 -62.2(4) . . . . ?
Lu1 N2 C3 C2 57.5(3) . . . . ?
N1 C2 C3 N2 -52.4(4) . . . . ?
C12 C1 C8 C9 1.1(5) . . . . ?
N1 C1 C8 C9 178.3(3) . . . . ?
C10 C9 C8 C1 -1.6(5) . . . . ?
C1 N1 C7 C6 171.0(3) . . . . ?
C2 N1 C7 C6 -66.4(3) . . . . ?
Lu1 N1 C7 C6 55.7(3) . . . . ?
C20 N2 C4 C5 -105.2(3) . . . . ?
C3 N2 C4 C5 131.1(3) . . . . ?
Lu1 N2 C4 C5 15.3(3) . . . . ?
C33 N3 C6 C7 -102.6(3) . . . . ?
C5 N3 C6 C7 131.0(3) . . . . ?
Lu1 N3 C6 C7 13.7(3) . . . . ?
N1 C7 C6 N3 -48.5(4) . . . . ?
C33 N3 C5 C4 169.3(3) . . . . ?
C6 N3 C5 C4 -65.2(3) . . . . ?
Lu1 N3 C5 C4 57.6(3) . . . . ?
N2 C4 C5 N3 -51.0(4) . . . . ?
C8 C9 C10 C11 1.4(6) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C13 N4 C12 C11 5.9(5) . . . . ?
Lu1 N4 C12 C11 -160.7(3) . . . . ?
C13 N4 C12 C1 -176.3(3) . . . . ?
Lu1 N4 C12 C1 17.1(4) . . . . ?
C10 C11 C12 N4 177.9(3) . . . . ?
C10 C11 C12 C1 0.0(5) . . . . ?
C8 C1 C12 N4 -178.2(3) . . . . ?
N1 C1 C12 N4 4.4(4) . . . . ?
C8 C1 C12 C11 -0.2(5) . . . . ?
N1 C1 C12 C11 -177.5(3) . . . . ?
C12 N4 C13 P1 71.4(3) . . . . ?
Lu1 N4 C13 P1 -122.49(19) . . . . ?
C14 P1 C13 N4 -170.2(2) . . . . ?
C17 P1 C13 N4 83.7(3) . . . . ?
C17 P1 C14 C15 167.2(3) . . . . ?
C13 P1 C14 C15 66.9(3) . . . . ?
C17 P1 C14 C16 -71.6(3) . . . . ?
C13 P1 C14 C16 -171.8(3) . . . . ?
C14 P1 C17 C18 101.2(3) . . . . ?
C13 P1 C17 C18 -155.3(3) . . . . ?
C14 P1 C17 C19 -26.8(3) . . . . ?
C13 P1 C17 C19 76.7(3) . . . . ?
C3 N2 C20 C21 50.5(4) . . . . ?
C4 N2 C20 C21 -73.7(4) . . . . ?
Lu1 N2 C20 C21 164.6(3) . . . . ?
C3 N2 C20 C25 -132.4(3) . . . . ?
C4 N2 C20 C25 103.4(3) . . . . ?
Lu1 N2 C20 C25 -18.3(3) . . . . ?
C24 C23 C22 C21 1.3(6) . . . . ?
C25 C20 C21 C22 -0.1(5) . . . . ?
N2 C20 C21 C22 176.9(3) . . . . ?
C23 C22 C21 C20 -1.4(6) . . . . ?
C25 N5 C26 P2 172.7(2) . . . . ?
Lu1 N5 C26 P2 -18.5(3) . . . . ?
C27 P2 C26 N5 140.1(3) . . . . ?
C30 P2 C26 N5 -112.8(3) . . . . ?
Lu1 P2 C26 N5 11.0(2) . . . . ?
C26 N5 C25 C24 3.7(5) . . . . ?
Lu1 N5 C25 C24 -165.5(3) . . . . ?
C26 N5 C25 C20 -177.3(3) . . . . ?
Lu1 N5 C25 C20 13.5(4) . . . . ?
C21 C20 C25 N5 -177.4(3) . . . . ?
N2 C20 C25 N5 5.4(4) . . . . ?
C21 C20 C25 C24 1.7(5) . . . . ?
N2 C20 C25 C24 -175.5(3) . . . . ?
C22 C23 C24 C25 0.3(6) . . . . ?
N5 C25 C24 C23 177.2(3) . . . . ?
C20 C25 C24 C23 -1.8(5) . . . . ?
C26 P2 C27 C28 -71.6(3) . . . . ?
C30 P2 C27 C28 -178.7(3) . . . . ?
Lu1 P2 C27 C28 11.5(4) . . . . ?
C26 P2 C27 C29 168.5(3) . . . . ?
C30 P2 C27 C29 61.3(3) . . . . ?
Lu1 P2 C27 C29 -108.4(3) . . . . ?
C26 P2 C30 C32 59.3(3) . . . . ?
C27 P2 C30 C32 168.0(3) . . . . ?
Lu1 P2 C30 C32 -21.4(3) . . . . ?
C26 P2 C30 C31 -65.8(3) . . . . ?
C27 P2 C30 C31 43.0(3) . . . . ?
Lu1 P2 C30 C31 -146.5(3) . . . . ?
C5 N3 C33 C34 36.3(4) . . . . ?
C6 N3 C33 C34 -89.6(4) . . . . ?
Lu1 N3 C33 C34 148.2(3) . . . . ?
C5 N3 C33 C38 -142.4(3) . . . . ?
C6 N3 C33 C38 91.6(3) . . . . ?
Lu1 N3 C33 C38 -30.5(3) . . . . ?
C38 C33 C34 C35 2.7(5) . . . . ?
N3 C33 C34 C35 -175.9(3) . . . . ?
C33 C34 C35 C36 -1.5(5) . . . . ?
C34 C35 C36 C37 -1.5(5) . . . . ?
C35 C36 C37 C38 3.4(5) . . . . ?
C39 N6 C38 C37 5.2(5) . . . . ?
Lu1 N6 C38 C37 -142.7(3) . . . . ?
C39 N6 C38 C33 -177.9(3) . . . . ?
Lu1 N6 C38 C33 34.2(4) . . . . ?
C36 C37 C38 N6 174.8(3) . . . . ?
C36 C37 C38 C33 -2.1(5) . . . . ?
C34 C33 C38 N6 -178.1(3) . . . . ?
N3 C33 C38 N6 0.6(4) . . . . ?
C34 C33 C38 C37 -0.9(5) . . . . ?
N3 C33 C38 C37 177.8(3) . . . . ?
C38 N6 C39 P3 81.8(3) . . . . ?
Lu1 N6 C39 P3 -134.13(16) . . . . ?
C40 P3 C39 N6 -160.3(2) . . . . ?
C43 P3 C39 N6 93.3(2) . . . . ?
C43 P3 C40 C41 168.6(3) . . . . ?
C39 P3 C40 C41 66.7(3) . . . . ?
C43 P3 C40 C42 -72.1(3) . . . . ?
C39 P3 C40 C42 -173.9(2) . . . . ?
C40 P3 C43 C44 97.9(3) . . . . ?
C39 P3 C43 C44 -155.9(3) . . . . ?
C40 P3 C43 C45 -31.2(3) . . . . ?
C39 P3 C43 C45 75.0(3) . . . . ?
C46 C47 C48 C48 -179.8(6) . . . 3_566 ?

_refine_diff_density_max         0.622
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.091

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/hexanes'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16244_Complex-3-THF
_database_code_depnum_ccdc_archive 'CCDC 1870306'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        NiLu(iPr2PCH2NPh)3(C4H8O)
__chemical_name_common           16244_Complex-3-THF
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H75 Lu N3 Ni O P3'
_chemical_formula_sum            'C43 H71 Lu N3 Ni O P3'
_chemical_formula_weight         972.61

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4262(10)
_cell_length_b                   12.1111(11)
_cell_length_c                   17.7291(16)
_cell_angle_alpha                76.8410(10)
_cell_angle_beta                 81.2330(10)
_cell_angle_gamma                68.2440(10)
_cell_volume                     2212.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6372
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.24

_exptl_crystal_description       'rectangualar block'
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    2.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25794
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.183
_diffrn_reflns_theta_max         27.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9816
_reflns_number_gt                8608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Shelxle-(Rev. 712) (Huebschle, C. B., 2011)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9816
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.31363(2) 0.53926(2) 0.23182(2) 0.01618(4) Uani 1 1 d . . . . .
Ni1 Ni 0.37282(3) 0.31140(3) 0.29433(2) 0.01656(8) Uani 1 1 d . . . . .
O1 O 0.28470(19) 0.73685(17) 0.16683(11) 0.0226(5) Uani 1 1 d . . . . .
P1 P 0.17612(7) 0.33540(7) 0.27981(5) 0.02142(17) Uani 1 1 d . . . . .
N1 N 0.1526(2) 0.5395(2) 0.17204(13) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.0429(3) 0.7461(3) 0.10925(19) 0.0284(7) Uani 1 1 d . . . . .
H1 H 0.043106 0.772470 0.155724 0.034 Uiso 1 1 calc R U . . .
P2 P 0.52096(7) 0.27768(7) 0.19995(4) 0.01811(16) Uani 1 1 d . . . . .
N2 N 0.5208(2) 0.5029(2) 0.19636(14) 0.0192(5) Uani 1 1 d . . . . .
C2 C -0.0089(3) 0.8311(3) 0.0458(2) 0.0371(9) Uani 1 1 d . . . . .
H2 H -0.041882 0.914542 0.048729 0.045 Uiso 1 1 calc R U . . .
P3 P 0.41399(7) 0.35313(7) 0.40042(4) 0.01820(16) Uani 1 1 d . . . . .
N3 N 0.2602(2) 0.5858(2) 0.34779(13) 0.0198(5) Uani 1 1 d . . . . .
C3 C -0.0128(3) 0.7948(3) -0.0224(2) 0.0440(10) Uani 1 1 d . . . . .
H3 H -0.046257 0.853074 -0.066832 0.053 Uiso 1 1 calc R U . . .
C4 C 0.0326(3) 0.6734(3) -0.0246(2) 0.0388(9) Uani 1 1 d . . . . .
H4 H 0.027868 0.647695 -0.070500 0.047 Uiso 1 1 calc R U . . .
C5 C 0.0850(3) 0.5883(3) 0.03880(18) 0.0306(8) Uani 1 1 d . . . . .
H5 H 0.114906 0.504893 0.035891 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0950(3) 0.6223(3) 0.10764(17) 0.0223(7) Uani 1 1 d . . . . .
C7 C 0.1306(3) 0.4243(3) 0.18330(17) 0.0229(7) Uani 1 1 d . . . . .
H7A H 0.180984 0.378134 0.142711 0.028 Uiso 1 1 calc R U . . .
H7B H 0.040148 0.440443 0.178775 0.028 Uiso 1 1 calc R U . . .
C8 C 0.0467(3) 0.4192(3) 0.34554(18) 0.0292(7) Uani 1 1 d . . . . .
H8 H 0.078877 0.476391 0.361201 0.035 Uiso 1 1 calc R U . . .
C9 C 0.0221(3) 0.3381(3) 0.4213(2) 0.0431(9) Uani 1 1 d . . . . .
H9A H -0.025305 0.290588 0.411502 0.065 Uiso 1 1 calc R U . . .
H9B H -0.026952 0.388338 0.459444 0.065 Uiso 1 1 calc R U . . .
H9C H 0.102926 0.283290 0.441634 0.065 Uiso 1 1 calc R U . . .
C10 C -0.0780(3) 0.4986(3) 0.3097(2) 0.0409(9) Uani 1 1 d . . . . .
H10A H -0.062202 0.556726 0.264626 0.061 Uiso 1 1 calc R U . . .
H10B H -0.136578 0.542437 0.348309 0.061 Uiso 1 1 calc R U . . .
H10C H -0.115070 0.447628 0.293219 0.061 Uiso 1 1 calc R U . . .
C11 C 0.1510(4) 0.1941(3) 0.2718(2) 0.0441(10) Uani 1 1 d . . . . .
H11 H 0.197162 0.177378 0.220687 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2197(4) 0.0848(3) 0.3264(3) 0.0581(12) Uani 1 1 d . . . . .
H12A H 0.210189 0.013733 0.314187 0.087 Uiso 1 1 calc R U . . .
H12B H 0.184870 0.093345 0.379657 0.087 Uiso 1 1 calc R U . . .
H12C H 0.309438 0.074843 0.321485 0.087 Uiso 1 1 calc R U . . .
C13 C 0.0181(3) 0.2051(3) 0.2601(2) 0.0454(10) Uani 1 1 d . . . . .
H13A H -0.015720 0.272876 0.217661 0.068 Uiso 1 1 calc R U . . .
H13B H -0.035963 0.219459 0.307952 0.068 Uiso 1 1 calc R U . . .
H13C H 0.020043 0.130033 0.246942 0.068 Uiso 1 1 calc R U . . .
C14 C 0.5346(3) 0.6747(3) 0.23725(17) 0.0228(7) Uani 1 1 d . . . . .
H14 H 0.463634 0.675402 0.273089 0.027 Uiso 1 1 calc R U . . .
C15 C 0.5871(3) 0.7617(3) 0.23220(19) 0.0290(7) Uani 1 1 d . . . . .
H15 H 0.551684 0.821233 0.264049 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6916(3) 0.7632(3) 0.1809(2) 0.0345(8) Uani 1 1 d . . . . .
H16 H 0.726064 0.825130 0.175874 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7443(3) 0.6732(3) 0.13744(19) 0.0309(8) Uani 1 1 d . . . . .
H17 H 0.817446 0.671774 0.103475 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6921(3) 0.5844(3) 0.14245(17) 0.0237(7) Uani 1 1 d . . . . .
H18 H 0.731014 0.522528 0.112531 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5821(3) 0.5848(2) 0.19136(17) 0.0193(6) Uani 1 1 d . . . . .
C20 C 0.6015(3) 0.3904(2) 0.17169(17) 0.0212(6) Uani 1 1 d . . . . .
H20A H 0.682577 0.358949 0.196361 0.025 Uiso 1 1 calc R U . . .
H20B H 0.619998 0.405262 0.114643 0.025 Uiso 1 1 calc R U . . .
C21 C 0.4172(3) 0.3879(3) 0.05828(18) 0.0305(8) Uani 1 1 d . . . . .
H21A H 0.407895 0.381912 0.005486 0.046 Uiso 1 1 calc R U . . .
H21B H 0.458438 0.446827 0.055819 0.046 Uiso 1 1 calc R U . . .
H21C H 0.333700 0.414372 0.086216 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4978(3) 0.2643(3) 0.10090(16) 0.0231(7) Uani 1 1 d . . . . .
H22 H 0.582783 0.240857 0.071725 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4420(3) 0.1676(3) 0.1017(2) 0.0350(8) Uani 1 1 d . . . . .
H23A H 0.423325 0.170973 0.048941 0.053 Uiso 1 1 calc R U . . .
H23B H 0.363886 0.182076 0.135849 0.053 Uiso 1 1 calc R U . . .
H23C H 0.502799 0.087640 0.120966 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6531(3) 0.1362(3) 0.23342(17) 0.0232(7) Uani 1 1 d . . . . .
H24 H 0.694764 0.155906 0.271692 0.028 Uiso 1 1 calc R U . . .
C25 C 0.7574(3) 0.0893(3) 0.17095(19) 0.0347(8) Uani 1 1 d . . . . .
H25A H 0.723978 0.060259 0.134703 0.052 Uiso 1 1 calc R U . . .
H25B H 0.828291 0.022794 0.195615 0.052 Uiso 1 1 calc R U . . .
H25C H 0.786593 0.155029 0.142587 0.052 Uiso 1 1 calc R U . . .
C26 C 0.6004(3) 0.0396(3) 0.27899(19) 0.0323(8) Uani 1 1 d . . . . .
H26A H 0.559023 0.016004 0.244005 0.048 Uiso 1 1 calc R U . . .
H26B H 0.538770 0.072098 0.320490 0.048 Uiso 1 1 calc R U . . .
H26C H 0.669513 -0.031274 0.301752 0.048 Uiso 1 1 calc R U . . .
C27 C 0.0521(3) 0.7328(3) 0.32889(18) 0.0285(7) Uani 1 1 d . . . . .
H27 H 0.041610 0.688556 0.294118 0.034 Uiso 1 1 calc R U . . .
C28 C -0.0441(3) 0.8381(3) 0.3420(2) 0.0402(9) Uani 1 1 d . . . . .
H28 H -0.118982 0.865670 0.315522 0.048 Uiso 1 1 calc R U . . .
C29 C -0.0330(3) 0.9036(3) 0.3927(2) 0.0410(9) Uani 1 1 d . . . . .
H29 H -0.099341 0.976145 0.401386 0.049 Uiso 1 1 calc R U . . .
C30 C 0.0762(3) 0.8622(3) 0.4309(2) 0.0362(8) Uani 1 1 d . . . . .
H30 H 0.083887 0.906151 0.466838 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1746(3) 0.7579(3) 0.41780(17) 0.0261(7) Uani 1 1 d . . . . .
H31 H 0.249394 0.732022 0.444106 0.031 Uiso 1 1 calc R U . . .
C32 C 0.1650(3) 0.6898(3) 0.36588(16) 0.0198(6) Uani 1 1 d . . . . .
C33 C 0.3515(3) 0.5179(2) 0.40571(17) 0.0220(7) Uani 1 1 d . . . . .
H33A H 0.310474 0.528817 0.458205 0.026 Uiso 1 1 calc R U . . .
H33B H 0.422164 0.549091 0.396505 0.026 Uiso 1 1 calc R U . . .
C34 C 0.5758(3) 0.3112(3) 0.43183(17) 0.0217(7) Uani 1 1 d . . . . .
H34 H 0.566654 0.343975 0.480166 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6418(3) 0.1732(3) 0.45198(19) 0.0310(8) Uani 1 1 d . . . . .
H35A H 0.637706 0.136581 0.408985 0.047 Uiso 1 1 calc R U . . .
H35B H 0.599402 0.140612 0.499248 0.047 Uiso 1 1 calc R U . . .
H35C H 0.730397 0.154543 0.460545 0.047 Uiso 1 1 calc R U . . .
C36 C 0.6588(3) 0.3662(3) 0.37194(19) 0.0320(8) Uani 1 1 d . . . . .
H36A H 0.679534 0.327225 0.326473 0.048 Uiso 1 1 calc R U . . .
H36B H 0.736819 0.353626 0.394591 0.048 Uiso 1 1 calc R U . . .
H36C H 0.613526 0.453086 0.356147 0.048 Uiso 1 1 calc R U . . .
C37 C 0.3297(3) 0.2929(3) 0.48964(17) 0.0248(7) Uani 1 1 d . . . . .
H37 H 0.238150 0.342907 0.485474 0.030 Uiso 1 1 calc R U . . .
C38 C 0.3394(3) 0.1631(3) 0.4917(2) 0.0355(8) Uani 1 1 d . . . . .
H38A H 0.331108 0.153736 0.439470 0.053 Uiso 1 1 calc R U . . .
H38B H 0.271845 0.145023 0.527496 0.053 Uiso 1 1 calc R U . . .
H38C H 0.421644 0.107117 0.509306 0.053 Uiso 1 1 calc R U . . .
C39 C 0.3626(3) 0.3053(3) 0.56745(18) 0.0356(8) Uani 1 1 d . . . . .
H39A H 0.449172 0.251000 0.577561 0.053 Uiso 1 1 calc R U . . .
H39B H 0.303808 0.283712 0.609294 0.053 Uiso 1 1 calc R U . . .
H39C H 0.355949 0.389014 0.565116 0.053 Uiso 1 1 calc R U . . .
C40 C 0.3325(3) 0.7572(3) 0.08553(17) 0.0264(7) Uani 1 1 d . . . . .
H40A H 0.296009 0.722422 0.053691 0.032 Uiso 1 1 calc R U . . .
H40B H 0.425706 0.719732 0.080329 0.032 Uiso 1 1 calc R U . . .
C41 C 0.2920(4) 0.8925(3) 0.0603(2) 0.0403(9) Uani 1 1 d . . . . .
H41A H 0.206878 0.926583 0.040445 0.048 Uiso 1 1 calc R U . . .
H41B H 0.352774 0.915677 0.019690 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2913(3) 0.9338(3) 0.13446(19) 0.0342(8) Uani 1 1 d . . . . .
H42A H 0.377694 0.923958 0.144783 0.041 Uiso 1 1 calc R U . . .
H42B H 0.236394 1.019583 0.132438 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2391(3) 0.8512(3) 0.19496(19) 0.0289(7) Uani 1 1 d . . . . .
H43A H 0.270558 0.839912 0.246213 0.035 Uiso 1 1 calc R U . . .
H43B H 0.145596 0.884369 0.199743 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 2.193(2) . ?
Lu1 N2 2.256(2) . ?
Lu1 N1 2.257(2) . ?
Lu1 O1 2.3318(19) . ?
Lu1 Ni1 2.5989(4) . ?
Lu1 P1 3.2864(8) . ?
Lu1 P2 3.2880(8) . ?
Ni1 P2 2.1834(8) . ?
Ni1 P1 2.2046(9) . ?
Ni1 P3 2.2121(8) . ?
O1 C40 1.461(3) . ?
O1 C43 1.462(3) . ?
P1 C7 1.837(3) . ?
P1 C8 1.864(3) . ?
P1 C11 1.875(3) . ?
N1 C6 1.400(4) . ?
N1 C7 1.473(3) . ?
C1 C2 1.378(4) . ?
C1 C6 1.398(4) . ?
C1 H1 0.9500 . ?
P2 C20 1.856(3) . ?
P2 C24 1.861(3) . ?
P2 C22 1.866(3) . ?
N2 C19 1.393(3) . ?
N2 C20 1.454(3) . ?
C2 C3 1.390(5) . ?
C2 H2 0.9500 . ?
P3 C34 1.864(3) . ?
P3 C37 1.869(3) . ?
P3 C33 1.873(3) . ?
N3 C32 1.391(3) . ?
N3 C33 1.458(3) . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(4) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.529(4) . ?
C8 C10 1.530(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.477(5) . ?
C11 C13 1.518(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.373(4) . ?
C14 C19 1.405(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.413(4) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.528(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.524(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.526(4) . ?
C24 C25 1.533(4) . ?
C24 H24 1.0000 . ?
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 1.380(4) . ?
C27 C32 1.404(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.408(4) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.520(4) . ?
C34 C35 1.538(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.527(4) . ?
C37 C39 1.537(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.505(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.508(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.506(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
N3 Lu1 N2 112.32(9) . . ?
N3 Lu1 N1 114.48(9) . . ?
N2 Lu1 N1 133.20(9) . . ?
N3 Lu1 O1 95.09(8) . . ?
N2 Lu1 O1 85.31(7) . . ?
N1 Lu1 O1 89.97(8) . . ?
N3 Lu1 Ni1 89.63(6) . . ?
N2 Lu1 Ni1 87.98(6) . . ?
N1 Lu1 Ni1 92.91(6) . . ?
O1 Lu1 Ni1 172.89(5) . . ?
N3 Lu1 P1 90.54(6) . . ?
N2 Lu1 P1 125.92(6) . . ?
N1 Lu1 P1 54.82(6) . . ?
O1 Lu1 P1 142.95(5) . . ?
Ni1 Lu1 P1 41.999(16) . . ?
N3 Lu1 P2 123.14(6) . . ?
N2 Lu1 P2 54.86(6) . . ?
N1 Lu1 P2 98.26(6) . . ?
O1 Lu1 P2 131.58(5) . . ?
Ni1 Lu1 P2 41.509(16) . . ?
P1 Lu1 P2 71.42(2) . . ?
P2 Ni1 P1 121.99(3) . . ?
P2 Ni1 P3 118.62(3) . . ?
P1 Ni1 P3 118.58(3) . . ?
P2 Ni1 Lu1 86.41(2) . . ?
P1 Ni1 Lu1 85.93(2) . . ?
P3 Ni1 Lu1 88.73(2) . . ?
C40 O1 C43 109.1(2) . . ?
C40 O1 Lu1 119.00(16) . . ?
C43 O1 Lu1 131.39(17) . . ?
C7 P1 C8 102.38(14) . . ?
C7 P1 C11 98.63(16) . . ?
C8 P1 C11 109.25(16) . . ?
C7 P1 Ni1 110.24(10) . . ?
C8 P1 Ni1 118.97(11) . . ?
C11 P1 Ni1 114.72(12) . . ?
C7 P1 Lu1 71.32(9) . . ?
C8 P1 Lu1 96.03(10) . . ?
C11 P1 Lu1 154.42(13) . . ?
Ni1 P1 Lu1 52.073(18) . . ?
C6 N1 C7 112.3(2) . . ?
C6 N1 Lu1 127.50(18) . . ?
C7 N1 Lu1 117.22(17) . . ?
C2 C1 C6 122.3(3) . . ?
C2 C1 H1 118.8 . . ?
C6 C1 H1 118.8 . . ?
C20 P2 C24 102.03(13) . . ?
C20 P2 C22 98.75(13) . . ?
C24 P2 C22 104.20(14) . . ?
C20 P2 Ni1 115.10(9) . . ?
C24 P2 Ni1 109.04(10) . . ?
C22 P2 Ni1 124.97(10) . . ?
C20 P2 Lu1 72.66(9) . . ?
C24 P2 Lu1 149.49(10) . . ?
C22 P2 Lu1 106.30(10) . . ?
Ni1 P2 Lu1 52.080(18) . . ?
C19 N2 C20 113.6(2) . . ?
C19 N2 Lu1 124.99(18) . . ?
C20 N2 Lu1 121.32(17) . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C34 P3 C37 102.59(14) . . ?
C34 P3 C33 99.44(13) . . ?
C37 P3 C33 100.22(13) . . ?
C34 P3 Ni1 124.48(10) . . ?
C37 P3 Ni1 112.06(10) . . ?
C33 P3 Ni1 114.68(10) . . ?
C32 N3 C33 116.6(2) . . ?
C32 N3 Lu1 125.75(18) . . ?
C33 N3 Lu1 115.85(17) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 N1 120.5(3) . . ?
C1 C6 C5 116.1(3) . . ?
N1 C6 C5 123.4(3) . . ?
N1 C7 P1 109.45(19) . . ?
N1 C7 H7A 109.8 . . ?
P1 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
P1 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C10 110.2(3) . . ?
C9 C8 P1 113.0(2) . . ?
C10 C8 P1 116.6(2) . . ?
C9 C8 H8 105.3 . . ?
C10 C8 H8 105.3 . . ?
P1 C8 H8 105.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 114.8(3) . . ?
C12 C11 P1 114.6(3) . . ?
C13 C11 P1 117.3(3) . . ?
C12 C11 H11 102.3 . . ?
C13 C11 H11 102.3 . . ?
P1 C11 H11 102.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 122.4(3) . . ?
C15 C14 H14 118.8 . . ?
C19 C14 H14 118.8 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
N2 C19 C14 119.6(3) . . ?
N2 C19 C18 124.3(3) . . ?
C14 C19 C18 116.1(3) . . ?
N2 C20 P2 109.52(19) . . ?
N2 C20 H20A 109.8 . . ?
P2 C20 H20A 109.8 . . ?
N2 C20 H20B 109.8 . . ?
P2 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C21 111.5(3) . . ?
C23 C22 P2 113.2(2) . . ?
C21 C22 P2 109.3(2) . . ?
C23 C22 H22 107.5 . . ?
C21 C22 H22 107.5 . . ?
P2 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 112.6(3) . . ?
C26 C24 P2 109.8(2) . . ?
C25 C24 P2 115.9(2) . . ?
C26 C24 H24 105.9 . . ?
C25 C24 H24 105.9 . . ?
P2 C24 H24 105.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C32 C27 H27 119.3 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 118.9(3) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C29 C30 C31 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
N3 C32 C27 118.5(3) . . ?
N3 C32 C31 124.6(3) . . ?
C27 C32 C31 116.9(3) . . ?
N3 C33 P3 110.32(19) . . ?
N3 C33 H33A 109.6 . . ?
P3 C33 H33A 109.6 . . ?
N3 C33 H33B 109.6 . . ?
P3 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C36 C34 C35 109.7(2) . . ?
C36 C34 P3 112.6(2) . . ?
C35 C34 P3 111.9(2) . . ?
C36 C34 H34 107.4 . . ?
C35 C34 H34 107.4 . . ?
P3 C34 H34 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 110.6(3) . . ?
C38 C37 P3 112.2(2) . . ?
C39 C37 P3 116.2(2) . . ?
C38 C37 H37 105.7 . . ?
C39 C37 H37 105.7 . . ?
P3 C37 H37 105.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C40 C41 105.5(2) . . ?
O1 C40 H40A 110.6 . . ?
C41 C40 H40A 110.6 . . ?
O1 C40 H40B 110.6 . . ?
C41 C40 H40B 110.6 . . ?
H40A C40 H40B 108.8 . . ?
C40 C41 C42 102.5(3) . . ?
C40 C41 H41A 111.3 . . ?
C42 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
C42 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C43 C42 C41 102.9(3) . . ?
C43 C42 H42A 111.2 . . ?
C41 C42 H42A 111.2 . . ?
C43 C42 H42B 111.2 . . ?
C41 C42 H42B 111.2 . . ?
H42A C42 H42B 109.1 . . ?
O1 C43 C42 104.7(2) . . ?
O1 C43 H43A 110.8 . . ?
C42 C43 H43A 110.8 . . ?
O1 C43 H43B 110.8 . . ?
C42 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.3(5) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C2 C1 C6 N1 176.6(3) . . . . ?
C2 C1 C6 C5 -3.7(4) . . . . ?
C7 N1 C6 C1 144.2(3) . . . . ?
Lu1 N1 C6 C1 -56.2(4) . . . . ?
C7 N1 C6 C5 -35.5(4) . . . . ?
Lu1 N1 C6 C5 124.1(3) . . . . ?
C4 C5 C6 C1 3.3(5) . . . . ?
C4 C5 C6 N1 -176.9(3) . . . . ?
C6 N1 C7 P1 -166.93(19) . . . . ?
Lu1 N1 C7 P1 31.2(2) . . . . ?
C8 P1 C7 N1 72.7(2) . . . . ?
C11 P1 C7 N1 -175.2(2) . . . . ?
Ni1 P1 C7 N1 -54.8(2) . . . . ?
Lu1 P1 C7 N1 -19.50(17) . . . . ?
C7 P1 C8 C9 151.5(2) . . . . ?
C11 P1 C8 C9 47.6(3) . . . . ?
Ni1 P1 C8 C9 -86.8(2) . . . . ?
Lu1 P1 C8 C9 -136.4(2) . . . . ?
C7 P1 C8 C10 22.2(3) . . . . ?
C11 P1 C8 C10 -81.6(3) . . . . ?
Ni1 P1 C8 C10 144.0(2) . . . . ?
Lu1 P1 C8 C10 94.4(2) . . . . ?
C7 P1 C11 C12 159.1(3) . . . . ?
C8 P1 C11 C12 -94.5(3) . . . . ?
Ni1 P1 C11 C12 42.1(4) . . . . ?
Lu1 P1 C11 C12 94.8(4) . . . . ?
C7 P1 C11 C13 -61.7(3) . . . . ?
C8 P1 C11 C13 44.7(3) . . . . ?
Ni1 P1 C11 C13 -178.8(2) . . . . ?
Lu1 P1 C11 C13 -126.0(3) . . . . ?
C19 C14 C15 C16 -0.5(5) . . . . ?
C14 C15 C16 C17 -2.4(5) . . . . ?
C15 C16 C17 C18 2.1(5) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C20 N2 C19 C14 -157.1(3) . . . . ?
Lu1 N2 C19 C14 26.4(4) . . . . ?
C20 N2 C19 C18 22.6(4) . . . . ?
Lu1 N2 C19 C18 -153.8(2) . . . . ?
C15 C14 C19 N2 -176.7(3) . . . . ?
C15 C14 C19 C18 3.5(4) . . . . ?
C17 C18 C19 N2 176.5(3) . . . . ?
C17 C18 C19 C14 -3.8(4) . . . . ?
C19 N2 C20 P2 168.2(2) . . . . ?
Lu1 N2 C20 P2 -15.2(3) . . . . ?
C24 P2 C20 N2 -139.7(2) . . . . ?
C22 P2 C20 N2 113.7(2) . . . . ?
Ni1 P2 C20 N2 -21.7(2) . . . . ?
Lu1 P2 C20 N2 9.25(17) . . . . ?
C20 P2 C22 C23 175.0(2) . . . . ?
C24 P2 C22 C23 70.1(2) . . . . ?
Ni1 P2 C22 C23 -55.9(3) . . . . ?
Lu1 P2 C22 C23 -110.6(2) . . . . ?
C20 P2 C22 C21 -60.0(2) . . . . ?
C24 P2 C22 C21 -164.9(2) . . . . ?
Ni1 P2 C22 C21 69.1(2) . . . . ?
Lu1 P2 C22 C21 14.3(2) . . . . ?
C20 P2 C24 C26 165.0(2) . . . . ?
C22 P2 C24 C26 -92.6(2) . . . . ?
Ni1 P2 C24 C26 42.9(2) . . . . ?
Lu1 P2 C24 C26 88.8(3) . . . . ?
C20 P2 C24 C25 -65.9(3) . . . . ?
C22 P2 C24 C25 36.4(3) . . . . ?
Ni1 P2 C24 C25 171.9(2) . . . . ?
Lu1 P2 C24 C25 -142.13(19) . . . . ?
C32 C27 C28 C29 -0.9(5) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C29 C30 C31 1.2(5) . . . . ?
C29 C30 C31 C32 -1.1(5) . . . . ?
C33 N3 C32 C27 -156.8(3) . . . . ?
Lu1 N3 C32 C27 39.4(4) . . . . ?
C33 N3 C32 C31 24.9(4) . . . . ?
Lu1 N3 C32 C31 -138.9(2) . . . . ?
C28 C27 C32 N3 -177.5(3) . . . . ?
C28 C27 C32 C31 1.0(4) . . . . ?
C30 C31 C32 N3 178.4(3) . . . . ?
C30 C31 C32 C27 0.0(4) . . . . ?
C32 N3 C33 P3 150.4(2) . . . . ?
Lu1 N3 C33 P3 -44.1(2) . . . . ?
C34 P3 C33 N3 149.2(2) . . . . ?
C37 P3 C33 N3 -106.1(2) . . . . ?
Ni1 P3 C33 N3 14.1(2) . . . . ?
C37 P3 C34 C36 -172.1(2) . . . . ?
C33 P3 C34 C36 -69.3(2) . . . . ?
Ni1 P3 C34 C36 59.6(2) . . . . ?
C37 P3 C34 C35 63.8(2) . . . . ?
C33 P3 C34 C35 166.5(2) . . . . ?
Ni1 P3 C34 C35 -64.6(2) . . . . ?
C34 P3 C37 C38 -90.5(2) . . . . ?
C33 P3 C37 C38 167.3(2) . . . . ?
Ni1 P3 C37 C38 45.2(2) . . . . ?
C34 P3 C37 C39 38.0(3) . . . . ?
C33 P3 C37 C39 -64.1(2) . . . . ?
Ni1 P3 C37 C39 173.8(2) . . . . ?
C43 O1 C40 C41 -10.5(3) . . . . ?
Lu1 O1 C40 C41 176.7(2) . . . . ?
O1 C40 C41 C42 30.7(3) . . . . ?
C40 C41 C42 C43 -38.9(3) . . . . ?
C40 O1 C43 C42 -14.1(3) . . . . ?
Lu1 O1 C43 C42 157.5(2) . . . . ?
C41 C42 C43 O1 32.9(3) . . . . ?

_refine_diff_density_max         0.776
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.099

_chemical_name_common            16244_Complex-3-THF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran/hexanes'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16087_Complex-4
_database_code_depnum_ccdc_archive 'CCDC 1870307'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        NiLu(iPr2PCH2NAr)3tacn
_chemical_name_common            16087_Complex-2
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H72 Lu N6 Ni P3'
_chemical_formula_sum            'C45 H72 Lu N6 Ni P3'
_chemical_formula_weight         1023.67

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7814(2)
_cell_length_b                   10.8562(2)
_cell_length_c                   20.1873(4)
_cell_angle_alpha                78.2730(10)
_cell_angle_beta                 79.6030(10)
_cell_angle_gamma                78.3390(10)
_cell_volume                     2241.69(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      4.22
_cell_measurement_theta_max      74.53

_exptl_crystal_description       'rectangular plate'
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   0.6117
_exptl_transmission_factor_max   0.7538
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.936
_shelx_estimated_absorpt_T_min   0.125
_shelx_estimated_absorpt_T_max   0.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\uS Microfocus Tube'
_diffrn_measurement_device_type  'Bruker PHOTON-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33217
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.222
_diffrn_reflns_theta_max         74.588
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9120
_reflns_number_gt                8162
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXle Rev. 712 (Huebschle, 2011)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+1.5513P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9120
_refine_ls_number_parameters     589
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.24474(2) 0.33819(2) 0.70300(2) 0.01684(4) Uani 1 1 d . . . . .
N1 N 0.1434(2) 0.3512(2) 0.59573(11) 0.0192(5) Uani 1 1 d . . . . .
Ni1 Ni 0.37153(4) 0.14444(5) 0.80808(2) 0.02017(10) Uani 1 1 d . . . . .
P1 P 0.53276(6) 0.12343(7) 0.72813(4) 0.01830(14) Uani 1 1 d . . . . .
P2 P 0.34329(7) 0.29695(8) 0.86648(4) 0.02515(16) Uani 1 1 d . . . . .
N2 N 0.2857(2) 0.5390(2) 0.61677(12) 0.0205(5) Uani 1 1 d . . . . .
N3 N 0.0410(2) 0.5072(2) 0.70070(12) 0.0199(5) Uani 1 1 d . . . . .
N4 N 0.3589(2) 0.1940(2) 0.63591(11) 0.0187(5) Uani 1 1 d . . . . .
N5 N 0.3630(2) 0.4582(2) 0.74211(12) 0.0248(5) Uani 1 1 d . . . . .
N6 N 0.0733(2) 0.2655(2) 0.77440(14) 0.0297(6) Uani 1 1 d . . . . .
C1 C 0.1871(3) 0.4512(3) 0.53805(14) 0.0243(6) Uani 1 1 d . . . . .
H1A H 0.116382 0.524768 0.532503 0.029 Uiso 1 1 calc R U . . .
H1B H 0.207236 0.415624 0.495147 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3036(3) 0.4973(3) 0.54942(14) 0.0255(6) Uani 1 1 d . . . . .
H2A H 0.378401 0.427575 0.546742 0.031 Uiso 1 1 calc R U . . .
H2B H 0.321998 0.569576 0.512599 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1777(3) 0.6500(3) 0.62207(15) 0.0252(6) Uani 1 1 d . . . . .
H3A H 0.129502 0.662113 0.583202 0.030 Uiso 1 1 calc R U . . .
H3B H 0.213450 0.728565 0.618690 0.030 Uiso 1 1 calc R U . . .
C4 C 0.0862(3) 0.6309(3) 0.68871(15) 0.0248(6) Uani 1 1 d . . . . .
H4A H 0.130166 0.634405 0.727169 0.030 Uiso 1 1 calc R U . . .
H4B H 0.011707 0.701203 0.687304 0.030 Uiso 1 1 calc R U . . .
C5 C -0.0366(3) 0.5018(3) 0.64713(14) 0.0236(6) Uani 1 1 d . . . . .
H5A H -0.027374 0.575276 0.609547 0.028 Uiso 1 1 calc R U . . .
H5B H -0.128015 0.509778 0.667278 0.028 Uiso 1 1 calc R U . . .
C6 C 0.0033(3) 0.3794(3) 0.61806(15) 0.0236(6) Uani 1 1 d . . . . .
H6A H -0.022679 0.307654 0.653214 0.028 Uiso 1 1 calc R U . . .
H6B H -0.041922 0.386335 0.578562 0.028 Uiso 1 1 calc R U . . .
C7 C 0.1819(3) 0.2273(3) 0.57308(14) 0.0211(6) Uani 1 1 d . . . . .
C8 C 0.1118(3) 0.1879(3) 0.53253(15) 0.0283(7) Uani 1 1 d . . . . .
H8 H 0.032758 0.239005 0.522297 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1547(3) 0.0753(3) 0.50654(16) 0.0314(7) Uani 1 1 d . . . . .
H9 H 0.105187 0.047626 0.479755 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2717(3) 0.0046(3) 0.52083(15) 0.0303(7) Uani 1 1 d . . . . .
H10 H 0.303895 -0.071619 0.502544 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3427(3) 0.0427(3) 0.56132(15) 0.0271(6) Uani 1 1 d . . . . .
H11 H 0.423118 -0.007723 0.569615 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2996(3) 0.1544(3) 0.59076(14) 0.0203(6) Uani 1 1 d . . . . .
C13 C 0.4759(3) 0.1042(3) 0.65093(15) 0.0219(6) Uani 1 1 d . . . . .
H13A H 0.544162 0.116446 0.611424 0.026 Uiso 1 1 calc R U . . .
H13B H 0.459425 0.015913 0.656697 0.026 Uiso 1 1 calc R U . . .
C14 C 0.6449(3) -0.0324(3) 0.74174(16) 0.0257(6) Uani 1 1 d . . . . .
H14 H 0.592277 -0.099253 0.743352 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6316(3) 0.2520(3) 0.69569(14) 0.0217(6) Uani 1 1 d . . . . .
H15 H 0.570243 0.332925 0.701231 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7553(3) -0.0533(3) 0.68417(17) 0.0328(7) Uani 1 1 d . . . . .
H16A H 0.721658 -0.039647 0.640804 0.049 Uiso 1 1 calc R U . . .
H16B H 0.802096 -0.140893 0.693422 0.049 Uiso 1 1 calc R U . . .
H16C H 0.813326 0.007024 0.681230 0.049 Uiso 1 1 calc R U . . .
C17 C 0.6904(3) -0.0601(3) 0.81178(17) 0.0359(8) Uani 1 1 d . . . . .
H17A H 0.737443 -0.147749 0.819863 0.054 Uiso 1 1 calc R U . . .
H17B H 0.616192 -0.050087 0.847494 0.054 Uiso 1 1 calc R U . . .
H17C H 0.746694 -0.000246 0.812792 0.054 Uiso 1 1 calc R U . . .
C18 C 0.6891(3) 0.2720(3) 0.61999(15) 0.0344(8) Uani 1 1 d . . . . .
H18A H 0.622041 0.278494 0.591888 0.052 Uiso 1 1 calc R U . . .
H18B H 0.756715 0.199537 0.611238 0.052 Uiso 1 1 calc R U . . .
H18C H 0.725271 0.350874 0.608396 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7320(3) 0.2477(3) 0.74108(15) 0.0281(7) Uani 1 1 d . . . . .
H19A H 0.806262 0.182403 0.730365 0.042 Uiso 1 1 calc R U . . .
H19B H 0.695310 0.226769 0.789215 0.042 Uiso 1 1 calc R U . . .
H19C H 0.758926 0.331177 0.732760 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4007(3) 0.5773(3) 0.62921(16) 0.0252(6) Uani 1 1 d . . . . .
C21 C 0.4672(3) 0.6583(3) 0.57897(18) 0.0327(7) Uani 1 1 d . . . . .
H21 H 0.441259 0.683434 0.534951 0.039 Uiso 1 1 calc R U . . .
C22 C 0.5710(3) 0.7029(3) 0.59231(19) 0.0372(8) Uani 1 1 d . . . . .
H22 H 0.616991 0.757105 0.557892 0.045 Uiso 1 1 calc R U . . .
C23 C 0.6044(3) 0.6665(3) 0.6563(2) 0.0365(8) Uani 1 1 d . . . . .
H23 H 0.674960 0.696235 0.666050 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5394(3) 0.5880(3) 0.70732(18) 0.0321(7) Uani 1 1 d . . . . .
H24 H 0.566013 0.565567 0.751218 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4322(3) 0.5393(3) 0.69543(16) 0.0260(6) Uani 1 1 d . . . . .
C26 C 0.4089(3) 0.4306(3) 0.80867(15) 0.0282(7) Uani 1 1 d . . . . .
H26A H 0.384105 0.507743 0.830284 0.034 Uiso 1 1 calc R U . . .
H26B H 0.503570 0.409303 0.801585 0.034 Uiso 1 1 calc R U . . .
C30 C 0.1598(4) 0.5193(5) 0.9001(3) 0.0738(16) Uani 1 1 d . . . . .
H30A H 0.186820 0.561078 0.853421 0.111 Uiso 1 1 calc R U . . .
H30B H 0.209769 0.539172 0.931410 0.111 Uiso 1 1 calc R U . . .
H30C H 0.068657 0.550290 0.913719 0.111 Uiso 1 1 calc R U . . .
C31 C 0.1816(3) 0.3763(4) 0.90303(19) 0.0470(10) Uani 1 1 d . . . . .
H31 H 0.122042 0.363374 0.873360 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4479(4) 0.3789(4) 0.9685(2) 0.0489(10) Uani 1 1 d . . . . .
H27A H 0.361507 0.410865 0.989890 0.073 Uiso 1 1 calc R U . A 1
H27B H 0.479462 0.447017 0.933612 0.073 Uiso 1 1 calc R U . A 1
H27C H 0.505073 0.351625 1.003317 0.073 Uiso 1 1 calc R U . A 1
C32 C 0.1358(4) 0.3052(6) 0.9746(2) 0.0768(17) Uani 1 1 d . . . . .
H32A H 0.042065 0.317636 0.982380 0.115 Uiso 1 1 calc R U . . .
H32B H 0.165629 0.338987 1.009297 0.115 Uiso 1 1 calc R U . . .
H32C H 0.170544 0.213901 0.977796 0.115 Uiso 1 1 calc R U . . .
C33 C -0.0378(3) 0.4805(3) 0.76748(15) 0.0239(6) Uani 1 1 d . . . . .
C34 C -0.1282(3) 0.5750(3) 0.79322(18) 0.0385(8) Uani 1 1 d . . . . .
H34 H -0.133953 0.660513 0.769438 0.046 Uiso 1 1 calc R U . . .
C35 C -0.2113(4) 0.5471(4) 0.8536(2) 0.0495(10) Uani 1 1 d . . . . .
H35 H -0.271708 0.612883 0.871859 0.059 Uiso 1 1 calc R U . . .
C36 C -0.2038(3) 0.4234(4) 0.88574(17) 0.0420(9) Uani 1 1 d . . . . .
H36 H -0.261485 0.402877 0.926195 0.050 Uiso 1 1 calc R U . . .
C37 C -0.1145(3) 0.3274(4) 0.86101(16) 0.0363(8) Uani 1 1 d . . . . .
H37 H -0.112505 0.242053 0.884686 0.044 Uiso 1 1 calc R U . . .
C38 C -0.0247(3) 0.3528(3) 0.80054(15) 0.0248(6) Uani 1 1 d . . . . .
C28 C 0.4445(4) 0.2659(4) 0.93511(19) 0.0474(10) Uani 0.478(7) 1 d . . P B 1
H28 H 0.531701 0.256208 0.907571 0.057 Uiso 0.478(7) 1 calc R U P B 1
C29 C 0.4469(8) 0.1284(7) 0.9776(4) 0.042(2) Uani 0.478(7) 1 d . U P B 1
H29A H 0.462404 0.066604 0.946437 0.063 Uiso 0.478(7) 1 calc R U P B 1
H29B H 0.364485 0.123307 1.006904 0.063 Uiso 0.478(7) 1 calc R U P B 1
H29C H 0.515446 0.108841 1.005995 0.063 Uiso 0.478(7) 1 calc R U P B 1
C28' C 0.4445(4) 0.2659(4) 0.93511(19) 0.0474(10) Uani 0.522(7) 1 d . . P B 2
H28' H 0.395428 0.211892 0.972748 0.057 Uiso 0.522(7) 1 calc R U P B 2
C29' C 0.5601(6) 0.1887(6) 0.9264(3) 0.0326(16) Uani 0.522(7) 1 d . U P B 2
H29D H 0.619942 0.234946 0.892993 0.049 Uiso 0.522(7) 1 calc R U P B 2
H29E H 0.550416 0.112845 0.909831 0.049 Uiso 0.522(7) 1 calc R U P B 2
H29F H 0.593257 0.162563 0.970197 0.049 Uiso 0.522(7) 1 calc R U P B 2
P3 P 0.22326(15) 0.03469(14) 0.81020(7) 0.0181(3) Uani 0.373(3) 1 d . . P C 1
C39 C 0.0721(4) 0.1426(4) 0.8247(2) 0.0211(8) Uani 0.373(3) 1 d . . P C 1
H39A H 0.000922 0.101814 0.819597 0.025 Uiso 0.373(3) 1 calc R U P C 1
H39B H 0.058101 0.160695 0.871869 0.025 Uiso 0.373(3) 1 calc R U P C 1
C40 C 0.2062(5) -0.0975(5) 0.8849(3) 0.0455(14) Uani 0.373(3) 1 d . U P C 1
H40 H 0.158771 -0.153915 0.869309 0.055 Uiso 0.373(3) 1 calc R U P C 1
C41 C 0.3356(6) -0.1816(5) 0.8953(3) 0.0443(14) Uani 0.373(3) 1 d . . P C 1
H41A H 0.380770 -0.202840 0.851281 0.066 Uiso 0.373(3) 1 calc R U P C 1
H41B H 0.322053 -0.260355 0.927219 0.066 Uiso 0.373(3) 1 calc R U P C 1
H41C H 0.386865 -0.135623 0.913934 0.066 Uiso 0.373(3) 1 calc R U P C 1
C42 C 0.1366(10) -0.0767(10) 0.9478(5) 0.0433(18) Uani 0.373(3) 1 d . U P C 1
H42A H 0.129892 -0.158949 0.977858 0.065 Uiso 0.373(3) 1 calc R U P C 1
H42B H 0.050618 -0.029935 0.941272 0.065 Uiso 0.373(3) 1 calc R U P C 1
H42C H 0.180028 -0.026580 0.968668 0.065 Uiso 0.373(3) 1 calc R U P C 1
C43 C 0.2078(4) -0.0365(4) 0.7360(2) 0.0217(8) Uani 0.373(3) 1 d . U P C 1
H43 H 0.236653 0.024492 0.694529 0.026 Uiso 0.373(3) 1 calc R U P C 1
C44 C 0.0722(4) -0.0489(4) 0.7282(3) 0.0336(10) Uani 0.373(3) 1 d . . P C 1
H44A H 0.019832 0.036304 0.720443 0.050 Uiso 0.373(3) 1 calc R U P C 1
H44B H 0.034002 -0.099408 0.770041 0.050 Uiso 0.373(3) 1 calc R U P C 1
H44C H 0.076131 -0.091374 0.689309 0.050 Uiso 0.373(3) 1 calc R U P C 1
C45 C 0.3014(5) -0.1624(5) 0.7315(3) 0.0346(12) Uani 0.373(3) 1 d . . P C 1
H45A H 0.310347 -0.182645 0.685535 0.052 Uiso 0.373(3) 1 calc R U P C 1
H45B H 0.268525 -0.231221 0.765263 0.052 Uiso 0.373(3) 1 calc R U P C 1
H45C H 0.385067 -0.153896 0.740845 0.052 Uiso 0.373(3) 1 calc R U P C 1
P3' P 0.2148(4) 0.0396(4) 0.83412(18) 0.0181(3) Uani 0.293(2) 1 d . . P C 3
C39' C 0.0863(9) 0.1205(9) 0.7799(5) 0.0211(8) Uani 0.293(2) 1 d . . P C 3
H39C H 0.109443 0.097014 0.733779 0.025 Uiso 0.293(2) 1 calc R U P C 3
H39D H 0.003874 0.092804 0.801011 0.025 Uiso 0.293(2) 1 calc R U P C 3
C40' C 0.1249(11) 0.0328(10) 0.9229(5) 0.028(2) Uani 0.293(2) 1 d . U P C 3
H40' H 0.082768 0.122682 0.926427 0.033 Uiso 0.293(2) 1 calc R U P C 3
C41' C 0.0180(12) -0.0455(13) 0.9419(6) 0.040(3) Uani 0.293(2) 1 d . . P C 3
H41D H -0.031209 -0.030012 0.903784 0.060 Uiso 0.293(2) 1 calc R U P C 3
H41E H -0.038548 -0.020569 0.982525 0.060 Uiso 0.293(2) 1 calc R U P C 3
H41F H 0.054699 -0.136352 0.951634 0.060 Uiso 0.293(2) 1 calc R U P C 3
C42' C 0.2172(12) -0.0048(12) 0.9754(6) 0.037(3) Uani 0.293(2) 1 d . U P C 3
H42D H 0.244318 -0.097706 0.983241 0.056 Uiso 0.293(2) 1 calc R U P C 3
H42E H 0.174401 0.022446 1.018455 0.056 Uiso 0.293(2) 1 calc R U P C 3
H42F H 0.292300 0.036645 0.958277 0.056 Uiso 0.293(2) 1 calc R U P C 3
C43' C 0.2353(11) -0.1291(10) 0.8211(6) 0.030(2) Uani 0.293(2) 1 d . U P C 3
H43' H 0.154462 -0.162549 0.841562 0.036 Uiso 0.293(2) 1 calc R U P C 3
C44' C 0.2652(14) -0.1434(16) 0.7455(9) 0.0336(10) Uani 0.293(2) 1 d . . P C 3
H44D H 0.193895 -0.095730 0.721725 0.050 Uiso 0.293(2) 1 calc R U P C 3
H44E H 0.277057 -0.233903 0.742033 0.050 Uiso 0.293(2) 1 calc R U P C 3
H44F H 0.343580 -0.109768 0.724544 0.050 Uiso 0.293(2) 1 calc R U P C 3
C45' C 0.3445(11) -0.2090(11) 0.8590(7) 0.0346(12) Uani 0.293(2) 1 d . . P C 3
H45D H 0.420806 -0.168649 0.844963 0.052 Uiso 0.293(2) 1 calc R U P C 3
H45E H 0.363978 -0.295216 0.847892 0.052 Uiso 0.293(2) 1 calc R U P C 3
H45F H 0.318142 -0.213943 0.908444 0.052 Uiso 0.293(2) 1 calc R U P C 3
P3A P 0.22326(15) 0.03469(14) 0.81020(7) 0.0181(3) Uani 0.334(3) 1 d . . P C 4
C39A C 0.0721(4) 0.1426(4) 0.8247(2) 0.0211(8) Uani 0.334(3) 1 d . . P C 4
H39E H 0.000922 0.101814 0.819597 0.025 Uiso 0.334(3) 1 calc R U P C 4
H39F H 0.058101 0.160695 0.871869 0.025 Uiso 0.334(3) 1 calc R U P C 4
C40A C 0.2062(5) -0.0975(5) 0.8849(3) 0.0455(14) Uani 0.334(3) 1 d . . P C 4
H40A H 0.194948 -0.048203 0.923018 0.055 Uiso 0.334(3) 1 calc R U P C 4
C41A C 0.3356(6) -0.1816(5) 0.8953(3) 0.0443(14) Uani 0.334(3) 1 d . . P C 4
H41G H 0.403378 -0.129653 0.880826 0.066 Uiso 0.334(3) 1 calc R U P C 4
H41H H 0.334671 -0.219506 0.943709 0.066 Uiso 0.334(3) 1 calc R U P C 4
H41I H 0.351639 -0.249659 0.867900 0.066 Uiso 0.334(3) 1 calc R U P C 4
C42A C 0.0895(11) -0.1503(10) 0.9022(5) 0.0433(18) Uani 0.334(3) 1 d . . P C 4
H42G H 0.015696 -0.080719 0.902131 0.065 Uiso 0.334(3) 1 calc R U P C 4
H42H H 0.087366 -0.203469 0.947698 0.065 Uiso 0.334(3) 1 calc R U P C 4
H42I H 0.086216 -0.202489 0.868431 0.065 Uiso 0.334(3) 1 calc R U P C 4
C43A C 0.2078(4) -0.0365(4) 0.7360(2) 0.0217(8) Uani 0.334(3) 1 d . . P C 4
H43A H 0.236653 0.024492 0.694529 0.026 Uiso 0.334(3) 1 calc R U P C 4
C44A C 0.0722(4) -0.0489(4) 0.7282(3) 0.0336(10) Uani 0.334(3) 1 d . . P C 4
H44G H 0.012184 0.027480 0.739183 0.050 Uiso 0.334(3) 1 calc R U P C 4
H44H H 0.047472 -0.124443 0.759535 0.050 Uiso 0.334(3) 1 calc R U P C 4
H44I H 0.070309 -0.057514 0.681075 0.050 Uiso 0.334(3) 1 calc R U P C 4
C45A C 0.3014(5) -0.1624(5) 0.7315(3) 0.0346(12) Uani 0.334(3) 1 d . . P C 4
H45G H 0.256396 -0.226014 0.722643 0.052 Uiso 0.334(3) 1 calc R U P C 4
H45H H 0.335741 -0.193547 0.774772 0.052 Uiso 0.334(3) 1 calc R U P C 4
H45I H 0.371801 -0.148201 0.694229 0.052 Uiso 0.334(3) 1 calc R U P C 4


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 2.298(2) . ?
Lu1 N6 2.299(3) . ?
Lu1 N5 2.324(2) . ?
Lu1 N2 2.559(2) . ?
Lu1 N3 2.563(2) . ?
Lu1 N1 2.563(2) . ?
Lu1 Ni1 2.9771(5) . ?
N1 C7 1.465(4) . ?
N1 C6 1.484(3) . ?
N1 C1 1.500(3) . ?
Ni1 P3' 2.154(4) . ?
Ni1 P1 2.1576(8) . ?
Ni1 P2 2.1643(9) . ?
Ni1 P3A 2.1682(15) . ?
Ni1 P3 2.1682(15) . ?
P1 C13 1.838(3) . ?
P1 C15 1.868(3) . ?
P1 C14 1.872(3) . ?
P2 C26 1.843(3) . ?
P2 C28' 1.852(4) . ?
P2 C28 1.852(4) . ?
P2 C31 1.874(4) . ?
N2 C20 1.461(4) . ?
N2 C2 1.487(4) . ?
N2 C3 1.504(3) . ?
N3 C33 1.466(3) . ?
N3 C4 1.480(4) . ?
N3 C5 1.498(4) . ?
N4 C12 1.380(3) . ?
N4 C13 1.467(3) . ?
N5 C25 1.376(4) . ?
N5 C26 1.469(4) . ?
N6 C38 1.375(4) . ?
N6 C39A 1.504(4) . ?
N6 C39 1.504(4) . ?
N6 C39' 1.534(9) . ?
C1 C2 1.513(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.514(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.386(4) . ?
C7 C12 1.417(4) . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.415(4) . ?
C11 H11 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C16 1.522(4) . ?
C14 C17 1.532(4) . ?
C14 H14 1.0000 . ?
C15 C19 1.528(4) . ?
C15 C18 1.531(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
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 C21 1.395(4) . ?
C20 C25 1.399(4) . ?
C21 C22 1.393(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.362(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.439(4) . ?
C24 H24 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C30 C31 1.514(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.540(6) . ?
C31 H31 1.0000 . ?
C27 C28' 1.524(5) . ?
C27 C28 1.524(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.380(4) . ?
C33 C38 1.402(4) . ?
C34 C35 1.395(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.360(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.377(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.431(4) . ?
C37 H37 0.9500 . ?
C28 C29 1.561(8) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28' C29' 1.359(7) . ?
C28' H28' 1.0000 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
P3 C39 1.819(4) . ?
P3 C43 1.866(4) . ?
P3 C40 1.869(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C42 1.390(11) . ?
C40 C41 1.528(7) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.533(6) . ?
C43 C45 1.535(6) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
P3' C43' 1.866(11) . ?
P3' C40' 1.873(10) . ?
P3' C39' 1.886(11) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' C41' 1.517(15) . ?
C40' C42' 1.523(16) . ?
C40' H40' 1.0000 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43' C44' 1.534(19) . ?
C43' C45' 1.539(16) . ?
C43' H43' 1.0000 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
P3A C39A 1.819(4) . ?
P3A C43A 1.866(4) . ?
P3A C40A 1.869(5) . ?
C39A H39E 0.9900 . ?
C39A H39F 0.9900 . ?
C40A C42A 1.445(12) . ?
C40A C41A 1.528(7) . ?
C40A H40A 1.0000 . ?
C41A H41G 0.9800 . ?
C41A H41H 0.9800 . ?
C41A H41I 0.9800 . ?
C42A H42G 0.9800 . ?
C42A H42H 0.9800 . ?
C42A H42I 0.9800 . ?
C43A C44A 1.533(6) . ?
C43A C45A 1.535(6) . ?
C43A H43A 1.0000 . ?
C44A H44G 0.9799 . ?
C44A H44H 0.9800 . ?
C44A H44I 0.9800 . ?
C45A H45G 0.9800 . ?
C45A H45H 0.9800 . ?
C45A H45I 0.9800 . ?

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 N6 113.10(9) . . ?
N4 Lu1 N5 116.29(8) . . ?
N6 Lu1 N5 119.31(9) . . ?
N4 Lu1 N2 96.35(8) . . ?
N6 Lu1 N2 137.24(8) . . ?
N5 Lu1 N2 67.66(8) . . ?
N4 Lu1 N3 137.27(8) . . ?
N6 Lu1 N3 68.08(8) . . ?
N5 Lu1 N3 95.71(8) . . ?
N2 Lu1 N3 69.25(7) . . ?
N4 Lu1 N1 68.25(8) . . ?
N6 Lu1 N1 92.57(9) . . ?
N5 Lu1 N1 137.25(8) . . ?
N2 Lu1 N1 69.60(7) . . ?
N3 Lu1 N1 69.03(7) . . ?
N4 Lu1 Ni1 80.00(6) . . ?
N6 Lu1 Ni1 77.77(6) . . ?
N5 Lu1 Ni1 78.32(6) . . ?
N2 Lu1 Ni1 140.00(5) . . ?
N3 Lu1 Ni1 136.80(5) . . ?
N1 Lu1 Ni1 140.01(5) . . ?
C7 N1 C6 111.6(2) . . ?
C7 N1 C1 107.9(2) . . ?
C6 N1 C1 111.7(2) . . ?
C7 N1 Lu1 108.01(16) . . ?
C6 N1 Lu1 105.03(16) . . ?
C1 N1 Lu1 112.46(16) . . ?
P3' Ni1 P1 127.69(11) . . ?
P3' Ni1 P2 111.78(11) . . ?
P1 Ni1 P2 120.26(3) . . ?
P1 Ni1 P3A 116.03(5) . . ?
P2 Ni1 P3A 122.35(5) . . ?
P1 Ni1 P3 116.03(5) . . ?
P2 Ni1 P3 122.35(5) . . ?
P3' Ni1 Lu1 93.31(12) . . ?
P1 Ni1 Lu1 85.44(2) . . ?
P2 Ni1 Lu1 86.20(3) . . ?
P3A Ni1 Lu1 86.70(4) . . ?
P3 Ni1 Lu1 86.70(4) . . ?
C13 P1 C15 103.19(13) . . ?
C13 P1 C14 98.43(13) . . ?
C15 P1 C14 107.70(13) . . ?
C13 P1 Ni1 108.87(9) . . ?
C15 P1 Ni1 121.21(10) . . ?
C14 P1 Ni1 114.44(10) . . ?
C26 P2 C28' 100.58(16) . . ?
C26 P2 C28 100.58(16) . . ?
C26 P2 C31 102.70(17) . . ?
C28' P2 C31 106.05(19) . . ?
C28 P2 C31 106.05(19) . . ?
C26 P2 Ni1 106.42(10) . . ?
C28' P2 Ni1 114.63(14) . . ?
C28 P2 Ni1 114.63(14) . . ?
C31 P2 Ni1 123.41(12) . . ?
C20 N2 C2 112.2(2) . . ?
C20 N2 C3 107.8(2) . . ?
C2 N2 C3 111.4(2) . . ?
C20 N2 Lu1 108.63(17) . . ?
C2 N2 Lu1 103.64(16) . . ?
C3 N2 Lu1 113.21(16) . . ?
C33 N3 C4 113.1(2) . . ?
C33 N3 C5 107.5(2) . . ?
C4 N3 C5 111.4(2) . . ?
C33 N3 Lu1 106.42(16) . . ?
C4 N3 Lu1 104.94(16) . . ?
C5 N3 Lu1 113.47(16) . . ?
C12 N4 C13 111.3(2) . . ?
C12 N4 Lu1 119.82(17) . . ?
C13 N4 Lu1 125.47(17) . . ?
C25 N5 C26 111.0(2) . . ?
C25 N5 Lu1 119.17(19) . . ?
C26 N5 Lu1 126.73(19) . . ?
C38 N6 C39A 106.2(3) . . ?
C38 N6 C39 106.2(3) . . ?
C38 N6 C39' 130.6(4) . . ?
C38 N6 Lu1 118.76(18) . . ?
C39A N6 Lu1 128.3(2) . . ?
C39 N6 Lu1 128.3(2) . . ?
C39' N6 Lu1 110.4(4) . . ?
N1 C1 C2 112.8(2) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C1 112.3(2) . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C4 112.5(2) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 111.7(2) . . ?
N3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 C6 112.7(2) . . ?
N3 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N3 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N1 C6 C5 112.3(2) . . ?
N1 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C12 121.9(3) . . ?
C8 C7 N1 121.8(3) . . ?
C12 C7 N1 116.2(2) . . ?
C7 C8 C9 121.4(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 122.2(3) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
N4 C12 C11 126.1(3) . . ?
N4 C12 C7 118.7(3) . . ?
C11 C12 C7 115.2(3) . . ?
N4 C13 P1 113.32(19) . . ?
N4 C13 H13A 108.9 . . ?
P1 C13 H13A 108.9 . . ?
N4 C13 H13B 108.9 . . ?
P1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C16 C14 C17 112.2(3) . . ?
C16 C14 P1 115.7(2) . . ?
C17 C14 P1 112.1(2) . . ?
C16 C14 H14 105.3 . . ?
C17 C14 H14 105.3 . . ?
P1 C14 H14 105.3 . . ?
C19 C15 C18 111.0(2) . . ?
C19 C15 P1 112.6(2) . . ?
C18 C15 P1 118.3(2) . . ?
C19 C15 H15 104.4 . . ?
C18 C15 H15 104.4 . . ?
P1 C15 H15 104.4 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 122.2(3) . . ?
C21 C20 N2 120.8(3) . . ?
C25 C20 N2 116.6(3) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 117.9(3) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C22 C23 C24 122.4(3) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
N5 C25 C20 118.9(3) . . ?
N5 C25 C24 126.0(3) . . ?
C20 C25 C24 115.0(3) . . ?
N5 C26 P2 112.1(2) . . ?
N5 C26 H26A 109.2 . . ?
P2 C26 H26A 109.2 . . ?
N5 C26 H26B 109.2 . . ?
P2 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30 C31 C32 112.0(4) . . ?
C30 C31 P2 117.9(3) . . ?
C32 C31 P2 111.7(3) . . ?
C30 C31 H31 104.6 . . ?
C32 C31 H31 104.6 . . ?
P2 C31 H31 104.6 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 121.9(3) . . ?
C34 C33 N3 121.1(3) . . ?
C38 C33 N3 116.8(3) . . ?
C33 C34 C35 121.1(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 118.4(4) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C35 C36 C37 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 121.7(3) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
N6 C38 C33 118.6(3) . . ?
N6 C38 C37 126.1(3) . . ?
C33 C38 C37 115.3(3) . . ?
C27 C28 C29 121.4(4) . . ?
C27 C28 P2 116.7(3) . . ?
C29 C28 P2 112.0(3) . . ?
C27 C28 H28 100.5 . . ?
C29 C28 H28 100.5 . . ?
P2 C28 H28 100.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29' C28' C27 112.9(4) . . ?
C29' C28' P2 118.0(4) . . ?
C27 C28' P2 116.7(3) . . ?
C29' C28' H28' 101.9 . . ?
C27 C28' H28' 101.9 . . ?
P2 C28' H28' 101.9 . . ?
C28' C29' H29D 109.5 . . ?
C28' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C39 P3 C43 104.12(19) . . ?
C39 P3 C40 101.7(2) . . ?
C43 P3 C40 103.9(2) . . ?
C39 P3 Ni1 105.86(14) . . ?
C43 P3 Ni1 122.94(15) . . ?
C40 P3 Ni1 115.76(19) . . ?
N6 C39 P3 110.2(2) . . ?
N6 C39 H39A 109.6 . . ?
P3 C39 H39A 109.6 . . ?
N6 C39 H39B 109.6 . . ?
P3 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C42 C40 C41 109.8(6) . . ?
C42 C40 P3 122.4(6) . . ?
C41 C40 P3 111.2(3) . . ?
C42 C40 H40 103.8 . . ?
C41 C40 H40 103.8 . . ?
P3 C40 H40 103.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C45 111.4(4) . . ?
C44 C43 P3 116.6(3) . . ?
C45 C43 P3 112.0(3) . . ?
C44 C43 H43 105.2 . . ?
C45 C43 H43 105.2 . . ?
P3 C43 H43 105.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43' P3' C40' 102.3(5) . . ?
C43' P3' C39' 101.3(5) . . ?
C40' P3' C39' 102.4(5) . . ?
C43' P3' Ni1 121.7(4) . . ?
C40' P3' Ni1 117.3(4) . . ?
C39' P3' Ni1 109.2(3) . . ?
N6 C39' P3' 108.5(6) . . ?
N6 C39' H39C 110.0 . . ?
P3' C39' H39C 110.0 . . ?
N6 C39' H39D 110.0 . . ?
P3' C39' H39D 110.0 . . ?
H39C C39' H39D 108.4 . . ?
C41' C40' C42' 111.2(9) . . ?
C41' C40' P3' 117.1(8) . . ?
C42' C40' P3' 110.6(8) . . ?
C41' C40' H40' 105.7 . . ?
C42' C40' H40' 105.7 . . ?
P3' C40' H40' 105.7 . . ?
C40' C41' H41D 109.5 . . ?
C40' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C40' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C40' C42' H42D 109.5 . . ?
C40' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C40' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C44' C43' C45' 109.4(10) . . ?
C44' C43' P3' 113.3(9) . . ?
C45' C43' P3' 108.4(8) . . ?
C44' C43' H43' 108.5 . . ?
C45' C43' H43' 108.5 . . ?
P3' C43' H43' 108.5 . . ?
C43' C44' H44D 109.5 . . ?
C43' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C43' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C43' C45' H45D 109.5 . . ?
C43' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C43' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C39A P3A C43A 104.12(19) . . ?
C39A P3A C40A 101.7(2) . . ?
C43A P3A C40A 103.9(2) . . ?
C39A P3A Ni1 105.86(14) . . ?
C43A P3A Ni1 122.94(15) . . ?
C40A P3A Ni1 115.76(19) . . ?
N6 C39A P3A 110.2(2) . . ?
N6 C39A H39E 109.6 . . ?
P3A C39A H39E 109.6 . . ?
N6 C39A H39F 109.6 . . ?
P3A C39A H39F 109.6 . . ?
H39E C39A H39F 108.1 . . ?
C42A C40A C41A 121.0(6) . . ?
C42A C40A P3A 119.6(6) . . ?
C41A C40A P3A 111.2(3) . . ?
C42A C40A H40A 99.6 . . ?
C41A C40A H40A 99.6 . . ?
P3A C40A H40A 99.6 . . ?
C40A C41A H41G 109.5 . . ?
C40A C41A H41H 109.5 . . ?
H41G C41A H41H 109.5 . . ?
C40A C41A H41I 109.5 . . ?
H41G C41A H41I 109.5 . . ?
H41H C41A H41I 109.5 . . ?
C40A C42A H42G 109.5 . . ?
C40A C42A H42H 109.5 . . ?
H42G C42A H42H 109.5 . . ?
C40A C42A H42I 109.5 . . ?
H42G C42A H42I 109.5 . . ?
H42H C42A H42I 109.5 . . ?
C44A C43A C45A 111.4(4) . . ?
C44A C43A P3A 116.6(3) . . ?
C45A C43A P3A 112.0(3) . . ?
C44A C43A H43A 105.2 . . ?
C45A C43A H43A 105.2 . . ?
P3A C43A H43A 105.2 . . ?
C43A C44A H44G 109.5 . . ?
C43A C44A H44H 109.5 . . ?
H44G C44A H44H 109.5 . . ?
C43A C44A H44I 109.5 . . ?
H44G C44A H44I 109.5 . . ?
H44H C44A H44I 109.5 . . ?
C43A C45A H45G 109.5 . . ?
C43A C45A H45H 109.5 . . ?
H45G C45A H45H 109.5 . . ?
C43A C45A H45I 109.5 . . ?
H45G C45A H45I 109.5 . . ?
H45H C45A H45I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 -104.5(3) . . . . ?
C6 N1 C1 C2 132.4(3) . . . . ?
Lu1 N1 C1 C2 14.5(3) . . . . ?
C20 N2 C2 C1 177.0(2) . . . . ?
C3 N2 C2 C1 -62.0(3) . . . . ?
Lu1 N2 C2 C1 60.0(2) . . . . ?
N1 C1 C2 N2 -52.4(3) . . . . ?
C20 N2 C3 C4 -104.4(3) . . . . ?
C2 N2 C3 C4 132.1(3) . . . . ?
Lu1 N2 C3 C4 15.8(3) . . . . ?
C33 N3 C4 C3 174.6(2) . . . . ?
C5 N3 C4 C3 -64.1(3) . . . . ?
Lu1 N3 C4 C3 59.1(2) . . . . ?
N2 C3 C4 N3 -52.2(3) . . . . ?
C33 N3 C5 C6 -103.1(3) . . . . ?
C4 N3 C5 C6 132.4(2) . . . . ?
Lu1 N3 C5 C6 14.3(3) . . . . ?
C7 N1 C6 C5 175.2(2) . . . . ?
C1 N1 C6 C5 -63.8(3) . . . . ?
Lu1 N1 C6 C5 58.4(2) . . . . ?
N3 C5 C6 N1 -50.6(3) . . . . ?
C6 N1 C7 C8 42.6(3) . . . . ?
C1 N1 C7 C8 -80.6(3) . . . . ?
Lu1 N1 C7 C8 157.5(2) . . . . ?
C6 N1 C7 C12 -141.9(2) . . . . ?
C1 N1 C7 C12 94.9(3) . . . . ?
Lu1 N1 C7 C12 -26.9(3) . . . . ?
C12 C7 C8 C9 -0.8(5) . . . . ?
N1 C7 C8 C9 174.5(3) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
C8 C9 C10 C11 1.7(5) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C13 N4 C12 C11 -0.2(4) . . . . ?
Lu1 N4 C12 C11 -160.5(2) . . . . ?
C13 N4 C12 C7 177.2(2) . . . . ?
Lu1 N4 C12 C7 16.9(3) . . . . ?
C10 C11 C12 N4 174.5(3) . . . . ?
C10 C11 C12 C7 -3.0(4) . . . . ?
C8 C7 C12 N4 -174.7(3) . . . . ?
N1 C7 C12 N4 9.8(4) . . . . ?
C8 C7 C12 C11 3.0(4) . . . . ?
N1 C7 C12 C11 -172.5(2) . . . . ?
C12 N4 C13 P1 -162.81(19) . . . . ?
Lu1 N4 C13 P1 -3.8(3) . . . . ?
C15 P1 C13 N4 -85.5(2) . . . . ?
C14 P1 C13 N4 164.0(2) . . . . ?
Ni1 P1 C13 N4 44.5(2) . . . . ?
C13 P1 C14 C16 61.3(2) . . . . ?
C15 P1 C14 C16 -45.6(3) . . . . ?
Ni1 P1 C14 C16 176.50(19) . . . . ?
C13 P1 C14 C17 -168.5(2) . . . . ?
C15 P1 C14 C17 84.7(2) . . . . ?
Ni1 P1 C14 C17 -53.2(2) . . . . ?
C13 P1 C15 C19 -156.0(2) . . . . ?
C14 P1 C15 C19 -52.6(2) . . . . ?
Ni1 P1 C15 C19 82.0(2) . . . . ?
C13 P1 C15 C18 -24.3(3) . . . . ?
C14 P1 C15 C18 79.2(3) . . . . ?
Ni1 P1 C15 C18 -146.3(2) . . . . ?
C2 N2 C20 C21 46.8(4) . . . . ?
C3 N2 C20 C21 -76.2(3) . . . . ?
Lu1 N2 C20 C21 160.8(2) . . . . ?
C2 N2 C20 C25 -139.4(3) . . . . ?
C3 N2 C20 C25 97.6(3) . . . . ?
Lu1 N2 C20 C25 -25.4(3) . . . . ?
C25 C20 C21 C22 1.6(5) . . . . ?
N2 C20 C21 C22 175.0(3) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C26 N5 C25 C20 -179.3(3) . . . . ?
Lu1 N5 C25 C20 19.4(3) . . . . ?
C26 N5 C25 C24 2.5(4) . . . . ?
Lu1 N5 C25 C24 -158.8(2) . . . . ?
C21 C20 C25 N5 -179.5(3) . . . . ?
N2 C20 C25 N5 6.8(4) . . . . ?
C21 C20 C25 C24 -1.1(4) . . . . ?
N2 C20 C25 C24 -174.8(2) . . . . ?
C23 C24 C25 N5 178.4(3) . . . . ?
C23 C24 C25 C20 0.2(4) . . . . ?
C25 N5 C26 P2 -167.7(2) . . . . ?
Lu1 N5 C26 P2 -8.1(3) . . . . ?
C28' P2 C26 N5 168.4(2) . . . . ?
C28 P2 C26 N5 168.4(2) . . . . ?
C31 P2 C26 N5 -82.3(2) . . . . ?
Ni1 P2 C26 N5 48.6(2) . . . . ?
C26 P2 C31 C30 -20.7(4) . . . . ?
C28' P2 C31 C30 84.4(4) . . . . ?
C28 P2 C31 C30 84.4(4) . . . . ?
Ni1 P2 C31 C30 -140.4(3) . . . . ?
C26 P2 C31 C32 -152.5(3) . . . . ?
C28' P2 C31 C32 -47.4(3) . . . . ?
C28 P2 C31 C32 -47.4(3) . . . . ?
Ni1 P2 C31 C32 87.8(3) . . . . ?
C4 N3 C33 C34 41.3(4) . . . . ?
C5 N3 C33 C34 -82.1(3) . . . . ?
Lu1 N3 C33 C34 156.0(3) . . . . ?
C4 N3 C33 C38 -144.3(3) . . . . ?
C5 N3 C33 C38 92.3(3) . . . . ?
Lu1 N3 C33 C38 -29.6(3) . . . . ?
C38 C33 C34 C35 -0.2(5) . . . . ?
N3 C33 C34 C35 173.9(3) . . . . ?
C33 C34 C35 C36 -1.9(6) . . . . ?
C34 C35 C36 C37 1.8(6) . . . . ?
C35 C36 C37 C38 0.4(5) . . . . ?
C39A N6 C38 C33 173.4(3) . . . . ?
C39 N6 C38 C33 173.4(3) . . . . ?
C39' N6 C38 C33 -154.7(6) . . . . ?
Lu1 N6 C38 C33 19.8(4) . . . . ?
C39A N6 C38 C37 -4.1(4) . . . . ?
C39 N6 C38 C37 -4.1(4) . . . . ?
C39' N6 C38 C37 27.8(7) . . . . ?
Lu1 N6 C38 C37 -157.7(2) . . . . ?
C34 C33 C38 N6 -175.6(3) . . . . ?
N3 C33 C38 N6 10.1(4) . . . . ?
C34 C33 C38 C37 2.3(4) . . . . ?
N3 C33 C38 C37 -172.1(3) . . . . ?
C36 C37 C38 N6 175.3(3) . . . . ?
C36 C37 C38 C33 -2.4(4) . . . . ?
C26 P2 C28 C27 54.7(3) . . . . ?
C31 P2 C28 C27 -51.9(4) . . . . ?
Ni1 P2 C28 C27 168.4(3) . . . . ?
C26 P2 C28 C29 -158.8(4) . . . . ?
C31 P2 C28 C29 94.5(4) . . . . ?
Ni1 P2 C28 C29 -45.1(5) . . . . ?
C26 P2 C28' C29' -84.9(4) . . . . ?
C31 P2 C28' C29' 168.5(4) . . . . ?
Ni1 P2 C28' C29' 28.8(4) . . . . ?
C26 P2 C28' C27 54.7(3) . . . . ?
C31 P2 C28' C27 -51.9(4) . . . . ?
Ni1 P2 C28' C27 168.4(3) . . . . ?
C38 N6 C39 P3 -162.9(2) . . . . ?
Lu1 N6 C39 P3 -12.7(4) . . . . ?
C43 P3 C39 N6 -79.7(3) . . . . ?
C40 P3 C39 N6 172.6(3) . . . . ?
Ni1 P3 C39 N6 51.2(3) . . . . ?
C39 P3 C40 C42 -31.3(7) . . . . ?
C43 P3 C40 C42 -139.3(7) . . . . ?
Ni1 P3 C40 C42 82.9(7) . . . . ?
C39 P3 C40 C41 -163.9(4) . . . . ?
C43 P3 C40 C41 88.2(4) . . . . ?
Ni1 P3 C40 C41 -49.7(5) . . . . ?
C39 P3 C43 C44 -29.5(4) . . . . ?
C40 P3 C43 C44 76.7(4) . . . . ?
Ni1 P3 C43 C44 -149.4(3) . . . . ?
C39 P3 C43 C45 -159.5(3) . . . . ?
C40 P3 C43 C45 -53.3(4) . . . . ?
Ni1 P3 C43 C45 80.6(4) . . . . ?
C38 N6 C39' P3' -111.7(5) . . . . ?
Lu1 N6 C39' P3' 73.4(5) . . . . ?
C43' P3' C39' N6 -170.2(6) . . . . ?
C40' P3' C39' N6 84.4(6) . . . . ?
Ni1 P3' C39' N6 -40.6(6) . . . . ?
C43' P3' C40' C41' -41.8(10) . . . . ?
C39' P3' C40' C41' 62.9(10) . . . . ?
Ni1 P3' C40' C41' -177.6(8) . . . . ?
C43' P3' C40' C42' 87.0(9) . . . . ?
C39' P3' C40' C42' -168.4(8) . . . . ?
Ni1 P3' C40' C42' -48.9(9) . . . . ?
C40' P3' C43' C44' 160.5(9) . . . . ?
C39' P3' C43' C44' 55.0(10) . . . . ?
Ni1 P3' C43' C44' -66.2(10) . . . . ?
C40' P3' C43' C45' -77.8(9) . . . . ?
C39' P3' C43' C45' 176.7(8) . . . . ?
Ni1 P3' C43' C45' 55.5(9) . . . . ?
C38 N6 C39A P3A -162.9(2) . . . . ?
Lu1 N6 C39A P3A -12.7(4) . . . . ?
C43A P3A C39A N6 -79.7(3) . . . . ?
C40A P3A C39A N6 172.6(3) . . . . ?
Ni1 P3A C39A N6 51.2(3) . . . . ?
C39A P3A C40A C42A 47.3(7) . . . . ?
C43A P3A C40A C42A -60.6(7) . . . . ?
Ni1 P3A C40A C42A 161.5(6) . . . . ?
C39A P3A C40A C41A -163.9(4) . . . . ?
C43A P3A C40A C41A 88.2(4) . . . . ?
Ni1 P3A C40A C41A -49.7(5) . . . . ?
C39A P3A C43A C44A -29.5(4) . . . . ?
C40A P3A C43A C44A 76.7(4) . . . . ?
Ni1 P3A C43A C44A -149.4(3) . . . . ?
C39A P3A C43A C45A -159.5(3) . . . . ?
C40A P3A C43A C45A -53.3(4) . . . . ?
Ni1 P3A C43A C45A 80.6(4) . . . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.082


# start Validation Reply Form
_vrf_PLAT410_16087_Complex-4     
;
PROBLEM: Short Intra H...H Contact  H37      ..H39B     .       1.87 Ang.  
RESPONSE: The complex was found to contain postitional disorder in the isopropyl arm C39 to C45. 
In the resulting disorder model, the geometry the ligand adopts leads to a methylene proton on C39 
and the methine proton on C37 to have a close contact some of the time.
;
# end Validation Reply Form






_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran/hexanes'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
