#------------------------------------------------------------------------------
#$Date: 2019-02-05 01:31:46 +0200 (Tue, 05 Feb 2019) $
#$Revision: 213489 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/05/1550559.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1550559
loop_
_publ_author_name
'Lu, Connie'
'Ramirez, Bianca L.'
'Sharma, Prachi'
'Eisenhart, Reed'
'Gagliardi, Laura'
_publ_section_title
;
 Bimetallic nickel-lutetium complexes: Tuning the properties and catalytic
 hydrogenation activity of the Ni site by varying the Lu coordination
 environment
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04712J
_journal_year                    2019
_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
_chemical_name_common            16056_Complex-2
_chemical_name_systematic        Lu(iPr2PCH2NAr)3tacn
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-09-27 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.211(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5369(5)
_cell_length_b                   38.7027(14)
_cell_length_c                   11.8500(4)
_cell_measurement_reflns_used    2918
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.58
_cell_measurement_theta_min      4.57
_cell_volume                     4898.5(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX3, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'Shelxle-(Rev. 712) (Huebschle, C. B., 2011)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       "'φ and ω scans"
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43324
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.647
_diffrn_reflns_theta_min         4.139
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    5.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/hexanes'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7538
_exptl_transmission_factor_min   0.6086
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0239P)²+3.1422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7815
_reflns_number_total             9883
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc04712j3.cif
_cod_data_source_block           16056_Complex-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1550559
_shelx_shelxl_version_number     2016/6
_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'
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
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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
