# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 
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data_241017b
_database_code_depnum_ccdc_archive 'CCDC 2484842'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2025-09-03 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H88 La2 N6 Ni2 P4, 2(C4 H8 O)'
_chemical_formula_sum            'C74 H104 La2 N6 Ni2 O2 P4'
_chemical_formula_weight         1628.75
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5616(12)
_cell_length_b                   11.8002(12)
_cell_length_c                   16.2436(17)
_cell_angle_alpha                75.419(2)
_cell_angle_beta                 70.756(2)
_cell_angle_gamma                66.803(2)
_cell_volume                     1904.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2844
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.051
_cell_measurement_theta_min      2.163
_shelx_estimated_absorpt_T_max   0.674
_shelx_estimated_absorpt_T_min   0.627
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  0.745983
_exptl_absorpt_correction_T_min  0.491935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0914 before and 0.0458 after correction.
 
For component 2:
 wR2(int) was 0.0764 before and 0.0495 after correction.
 The Ratio of minimum to maximum transmission is 0.67.

Final HKLF 4 output contains 24098 reflections, Rint = 0.0765
 (10288 with I > 3sig(I), Rint = 0.0634)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6865
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         2.163
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4669
_reflns_number_total             6865
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6865
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.106
_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)+(0.0876P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C33 = O1-C36
 1.43 with sigma of 0.01
 C36-C35 = C35-C34 = C34-C33
 1.54 with sigma of 0.01
 C36-C34 = C35-C33
 2.515 with sigma of 0.02
 C33-C36
 2.336 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C36A \\sim O1A \\sim C33A \\sim C34A \\sim C35A \\sim C34 \\sim O1 \\sim C33
\\sim C36 \\sim C35: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
4. Same fragment restrains
{O1A, C33A, C34A, C35A, C36A} sigma for 1-2: 0.02, 1-3: 0.02
as in
{O1, C33, C34, C35, C36}
5. Others
 Sof(O1A)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=
 Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=1-FVAR(1)
 Sof(O1)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C14(H14), C17(H17)
6.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C13(H13A,H13B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D),
 C36A(H36C,H36D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C4(H4), C21(H21), C8(H8), C10(H10), C24(H24), C11(H11),
 C23(H23), C6(H6), C22(H22), C5(H5)
6.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C29(H29A,H29B,
 H29C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C18(H18A,
 H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
La1 La 0.55288(4) 0.43892(4) 0.83503(2) 0.05255(16) Uani 1 1 d . . . . .
Ni1 Ni 0.46097(8) 0.67666(8) 0.82105(5) 0.0525(2) Uani 1 1 d . . . . .
P2 P 0.30653(17) 0.68998(17) 0.76661(11) 0.0531(4) Uani 1 1 d . . . . .
P1 P 0.64844(19) 0.69011(18) 0.74257(12) 0.0573(5) Uani 1 1 d . . . . .
N2 N 0.3315(5) 0.4487(5) 0.8429(4) 0.0546(13) Uani 1 1 d . . . . .
N1 N 0.7160(5) 0.4597(5) 0.6914(3) 0.0561(13) Uani 1 1 d . . . . .
C2 C 0.5719(7) 0.2293(6) 0.7615(4) 0.0600(17) Uani 1 1 d . . . . .
H2 H 0.526535 0.258202 0.718332 0.072 Uiso 1 1 calc R U . . .
C1 C 0.7010(7) 0.2189(6) 0.7365(4) 0.0544(16) Uani 1 1 d . . . . .
C3 C 0.5049(8) 0.1988(6) 0.8482(4) 0.0601(18) Uani 1 1 d . . . . .
N3 N 0.3869(7) 0.6354(6) 1.0188(4) 0.0750(18) Uani 1 1 d . . . . .
C20 C 0.3618(7) 0.2264(6) 0.8772(4) 0.0581(17) Uani 1 1 d . . . . .
C7 C 0.7692(7) 0.2609(6) 0.6457(5) 0.0586(17) Uani 1 1 d . . . . .
C26 C 0.2313(7) 0.5714(6) 0.8297(5) 0.0583(17) Uani 1 1 d . . . . .
H26A H 0.177119 0.596407 0.886487 0.070 Uiso 1 1 calc R U . . .
H26B H 0.176024 0.565613 0.798251 0.070 Uiso 1 1 calc R U . . .
C25 C 0.2805(7) 0.3526(6) 0.8758(4) 0.0544(16) Uani 1 1 d . . . . .
C37 C 0.4128(7) 0.6531(7) 0.9440(5) 0.0560(16) Uani 1 1 d . . . . .
C27 C 0.3250(8) 0.6794(7) 0.6511(4) 0.0645(18) Uani 1 1 d . . . . .
H27 H 0.238535 0.691564 0.646155 0.077 Uiso 1 1 calc R U . . .
C9 C 0.8948(8) 0.2145(8) 0.4987(5) 0.076(2) Uani 1 1 d . . . . .
H9 H 0.933333 0.160066 0.456963 0.092 Uiso 1 1 calc R U . . .
C4 C 0.5787(8) 0.1473(7) 0.9110(5) 0.070(2) Uani 1 1 d . . . . .
H4 H 0.538637 0.123712 0.969126 0.084 Uiso 1 1 calc R U . . .
C30 C 0.1680(7) 0.8382(7) 0.7835(5) 0.070(2) Uani 1 1 d . . . . .
H30 H 0.192445 0.901376 0.736125 0.084 Uiso 1 1 calc R U . . .
C21 C 0.3078(9) 0.1320(7) 0.9112(5) 0.073(2) Uani 1 1 d . . . . .
H21 H 0.363009 0.049510 0.912127 0.088 Uiso 1 1 calc R U . . .
C12 C 0.7764(7) 0.3822(6) 0.6271(4) 0.0552(16) Uani 1 1 d . . . . .
C8 C 0.8274(8) 0.1810(8) 0.5831(5) 0.072(2) Uani 1 1 d . . . . .
H8 H 0.821012 0.101815 0.598373 0.086 Uiso 1 1 calc R U . . .
C10 C 0.9021(8) 0.3328(8) 0.4792(5) 0.075(2) Uani 1 1 d . . . . .
H10 H 0.946403 0.358289 0.422846 0.090 Uiso 1 1 calc R U . . .
C24 C 0.1450(8) 0.3729(7) 0.9094(5) 0.0666(19) Uani 1 1 d . . . . .
H24 H 0.087089 0.454283 0.910239 0.080 Uiso 1 1 calc R U . . .
C11 C 0.8463(7) 0.4141(7) 0.5404(5) 0.069(2) Uani 1 1 d . . . . .
H11 H 0.854712 0.492466 0.524168 0.083 Uiso 1 1 calc R U . . .
C13 C 0.7401(8) 0.5789(7) 0.6621(5) 0.0651(19) Uani 1 1 d . . . . .
H13A H 0.716477 0.616541 0.606928 0.078 Uiso 1 1 calc R U . . .
H13B H 0.832505 0.562848 0.651195 0.078 Uiso 1 1 calc R U . . .
C14 C 0.6261(8) 0.8410(7) 0.6690(6) 0.077(2) Uani 1 1 d . . . . .
H14 H 0.594529 0.834370 0.621976 0.092 Uiso 1 1 calc R U . . .
C23 C 0.0963(8) 0.2771(8) 0.9406(5) 0.076(2) Uani 1 1 d . . . . .
H23 H 0.006667 0.294909 0.960408 0.091 Uiso 1 1 calc R U . . .
C6 C 0.7682(8) 0.1692(7) 0.8015(5) 0.070(2) Uani 1 1 d . . . . .
H6 H 0.855681 0.161114 0.786733 0.084 Uiso 1 1 calc R U . . .
C22 C 0.1766(9) 0.1569(8) 0.9431(5) 0.077(2) Uani 1 1 d . . . . .
H22 H 0.142922 0.092381 0.966153 0.092 Uiso 1 1 calc R U . . .
C28 C 0.4145(9) 0.5510(9) 0.6254(5) 0.094(3) Uani 1 1 d . . . . .
H28A H 0.500138 0.534905 0.630505 0.140 Uiso 1 1 calc R U . . .
H28B H 0.419029 0.549006 0.565634 0.140 Uiso 1 1 calc R U . . .
H28C H 0.380539 0.488556 0.663763 0.140 Uiso 1 1 calc R U . . .
C5 C 0.7092(8) 0.1315(8) 0.8873(5) 0.080(2) Uani 1 1 d . . . . .
H5 H 0.757498 0.095602 0.928917 0.096 Uiso 1 1 calc R U . . .
C32 C 0.1478(9) 0.8812(8) 0.8680(6) 0.095(3) Uani 1 1 d . . . . .
H32A H 0.071917 0.954700 0.876121 0.142 Uiso 1 1 calc R U . . .
H32B H 0.222616 0.899643 0.865947 0.142 Uiso 1 1 calc R U . . .
H32C H 0.135988 0.816740 0.916235 0.142 Uiso 1 1 calc R U . . .
C17 C 0.7695(8) 0.6723(9) 0.8004(6) 0.083(3) Uani 1 1 d . . . . .
H17 H 0.845618 0.686590 0.755948 0.100 Uiso 1 1 calc R U . . .
C31 C 0.0400(8) 0.8371(8) 0.7753(7) 0.097(3) Uani 1 1 d . . . . .
H31A H 0.007085 0.782812 0.824157 0.145 Uiso 1 1 calc R U . . .
H31B H 0.055444 0.807953 0.721296 0.145 Uiso 1 1 calc R U . . .
H31C H -0.022653 0.919916 0.775490 0.145 Uiso 1 1 calc R U . . .
C29 C 0.3704(10) 0.7801(9) 0.5858(5) 0.095(3) Uani 1 1 d . . . . .
H29A H 0.306837 0.860345 0.597304 0.142 Uiso 1 1 calc R U . . .
H29B H 0.380989 0.768504 0.527050 0.142 Uiso 1 1 calc R U . . .
H29C H 0.452170 0.775212 0.591892 0.142 Uiso 1 1 calc R U . . .
C15 C 0.5243(11) 0.9485(9) 0.7131(7) 0.118(4) Uani 1 1 d . . . . .
H15A H 0.442221 0.934921 0.733720 0.176 Uiso 1 1 calc R U . . .
H15B H 0.516631 1.023634 0.671731 0.176 Uiso 1 1 calc R U . . .
H15C H 0.548568 0.956123 0.761990 0.176 Uiso 1 1 calc R U . . .
C19 C 0.7170(11) 0.7672(12) 0.8630(7) 0.118(4) Uani 1 1 d . . . . .
H19A H 0.692916 0.849597 0.830897 0.177 Uiso 1 1 calc R U . . .
H19B H 0.782811 0.756858 0.890757 0.177 Uiso 1 1 calc R U . . .
H19C H 0.641891 0.755513 0.907187 0.177 Uiso 1 1 calc R U . . .
C16 C 0.7557(9) 0.8702(9) 0.6226(6) 0.099(3) Uani 1 1 d . . . . .
H16A H 0.786731 0.884656 0.665659 0.148 Uiso 1 1 calc R U . . .
H16B H 0.739497 0.943009 0.579409 0.148 Uiso 1 1 calc R U . . .
H16C H 0.820144 0.800723 0.594243 0.148 Uiso 1 1 calc R U . . .
C18 C 0.8133(11) 0.5401(11) 0.8465(8) 0.120(4) Uani 1 1 d . . . . .
H18A H 0.741626 0.525345 0.893038 0.181 Uiso 1 1 calc R U . . .
H18B H 0.883243 0.528025 0.870824 0.181 Uiso 1 1 calc R U . . .
H18C H 0.842694 0.482951 0.805034 0.181 Uiso 1 1 calc R U . . .
O1 O 0.7349(18) 0.7849(17) 0.4300(10) 0.180(5) Uani 0.674(15) 1 d D U P A 1
C33 C 0.703(2) 0.711(3) 0.3907(14) 0.167(5) Uani 0.674(15) 1 d D U P A 1
H33A H 0.629596 0.760603 0.365705 0.200 Uiso 0.674(15) 1 calc R U P A 1
H33B H 0.680801 0.643717 0.433607 0.200 Uiso 0.674(15) 1 calc R U P A 1
C34 C 0.826(2) 0.659(2) 0.3184(15) 0.169(5) Uani 0.674(15) 1 d D U P A 1
H34A H 0.804229 0.651578 0.267777 0.203 Uiso 0.674(15) 1 calc R U P A 1
H34B H 0.881222 0.578273 0.340134 0.203 Uiso 0.674(15) 1 calc R U P A 1
C35 C 0.895(2) 0.756(3) 0.2943(13) 0.175(5) Uani 0.674(15) 1 d D U P A 1
H35A H 0.868877 0.818333 0.245555 0.211 Uiso 0.674(15) 1 calc R U P A 1
H35B H 0.988598 0.717037 0.278571 0.211 Uiso 0.674(15) 1 calc R U P A 1
C36 C 0.847(2) 0.816(2) 0.3796(15) 0.176(5) Uani 0.674(15) 1 d D U P A 1
H36A H 0.913857 0.782108 0.411512 0.211 Uiso 0.674(15) 1 calc R U P A 1
H36B H 0.825776 0.905275 0.365944 0.211 Uiso 0.674(15) 1 calc R U P A 1
O1A O 0.879(3) 0.823(4) 0.319(2) 0.175(5) Uani 0.326(15) 1 d D U P A 2
C33A C 0.762(4) 0.885(4) 0.376(3) 0.180(6) Uani 0.326(15) 1 d D U P A 2
H33C H 0.718220 0.965435 0.346443 0.216 Uiso 0.326(15) 1 calc R U P A 2
H33D H 0.778458 0.898618 0.427332 0.216 Uiso 0.326(15) 1 calc R U P A 2
C34A C 0.679(3) 0.803(5) 0.404(4) 0.176(5) Uani 0.326(15) 1 d D U P A 2
H34C H 0.591821 0.850457 0.396816 0.211 Uiso 0.326(15) 1 calc R U P A 2
H34D H 0.672097 0.766119 0.465442 0.211 Uiso 0.326(15) 1 calc R U P A 2
C35A C 0.750(4) 0.702(4) 0.343(4) 0.173(5) Uani 0.326(15) 1 d D U P A 2
H35C H 0.720205 0.726305 0.289913 0.207 Uiso 0.326(15) 1 calc R U P A 2
H35D H 0.739435 0.622763 0.372620 0.207 Uiso 0.326(15) 1 calc R U P A 2
C36A C 0.894(3) 0.695(3) 0.322(3) 0.173(5) Uani 0.326(15) 1 d D U P A 2
H36C H 0.935156 0.640989 0.368372 0.207 Uiso 0.326(15) 1 calc R U P A 2
H36D H 0.945394 0.665019 0.266332 0.207 Uiso 0.326(15) 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
La1 Ni1 2.5576(10) . ?
La1 P2 3.4505(19) . ?
La1 P1 3.3922(18) . ?
La1 N2 2.478(5) . ?
La1 N1 2.497(5) . ?
La1 C2 2.912(7) . ?
La1 C1 3.002(7) . ?
La1 C3 3.039(6) . ?
La1 N3 2.540(6) 2_667 ?
La1 C37 3.047(7) . ?
Ni1 P2 2.1783(19) . ?
Ni1 P1 2.167(2) . ?
Ni1 C37 1.867(7) . ?
P2 C26 1.848(6) . ?
P2 C27 1.848(7) . ?
P2 C30 1.856(7) . ?
P1 C13 1.846(8) . ?
P1 C14 1.853(7) . ?
P1 C17 1.850(8) . ?
N2 C26 1.473(8) . ?
N2 C25 1.389(8) . ?
N1 C12 1.383(8) . ?
N1 C13 1.472(8) . ?
C2 H2 0.9300 . ?
C2 C1 1.375(9) . ?
C2 C3 1.399(9) . ?
C1 C7 1.489(9) . ?
C1 C6 1.390(10) . ?
C3 C20 1.484(10) . ?
C3 C4 1.412(10) . ?
N3 C37 1.136(8) . ?
C20 C25 1.413(10) . ?
C20 C21 1.395(9) . ?
C7 C12 1.417(9) . ?
C7 C8 1.380(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C25 C24 1.420(10) . ?
C27 H27 0.9800 . ?
C27 C28 1.530(11) . ?
C27 C29 1.518(10) . ?
C9 H9 0.9300 . ?
C9 C8 1.383(10) . ?
C9 C10 1.381(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(11) . ?
C30 H30 0.9800 . ?
C30 C32 1.498(12) . ?
C30 C31 1.534(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(11) . ?
C12 C11 1.414(9) . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.376(11) . ?
C24 H24 0.9300 . ?
C24 C23 1.369(10) . ?
C11 H11 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9800 . ?
C14 C15 1.494(12) . ?
C14 C16 1.569(11) . ?
C23 H23 0.9300 . ?
C23 C22 1.354(12) . ?
C6 H6 0.9300 . ?
C6 C5 1.381(10) . ?
C22 H22 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C5 H5 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C19 1.513(13) . ?
C17 C18 1.514(13) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O1 C33 1.414(9) . ?
O1 C36 1.417(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.536(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.543(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.548(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
O1A C33A 1.404(19) . ?
O1A C36A 1.44(2) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34A 1.52(2) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C35A 1.54(2) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.56(2) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?

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
Ni1 La1 P2 39.07(3) . . ?
Ni1 La1 P1 39.69(4) . . ?
Ni1 La1 C2 142.70(15) . . ?
Ni1 La1 C1 145.25(13) . . ?
Ni1 La1 C3 147.49(15) . . ?
Ni1 La1 C37 37.65(14) . . ?
P1 La1 P2 68.32(4) . . ?
N2 La1 Ni1 86.68(13) . . ?
N2 La1 P2 52.09(13) . . ?
N2 La1 P1 120.39(13) . . ?
N2 La1 N1 121.93(18) . . ?
N2 La1 C2 70.5(2) . . ?
N2 La1 C1 96.96(19) . . ?
N2 La1 C3 60.88(19) . . ?
N2 La1 N3 114.4(2) . 2_667 ?
N2 La1 C37 85.35(18) . . ?
N1 La1 Ni1 88.12(13) . . ?
N1 La1 P2 92.91(13) . . ?
N1 La1 P1 53.77(13) . . ?
N1 La1 C2 80.14(18) . . ?
N1 La1 C1 60.62(18) . . ?
N1 La1 C3 106.55(18) . . ?
N1 La1 N3 122.7(2) . 2_667 ?
N1 La1 C37 120.59(19) . . ?
C2 La1 P2 105.91(15) . . ?
C2 La1 P1 132.05(13) . . ?
C2 La1 C1 26.83(18) . . ?
C2 La1 C3 27.09(18) . . ?
C2 La1 C37 154.7(2) . . ?
C1 La1 P2 121.89(14) . . ?
C1 La1 P1 114.18(13) . . ?
C1 La1 C3 47.78(18) . . ?
C1 La1 C37 176.21(18) . . ?
C3 La1 P2 109.87(15) . . ?
C3 La1 P1 159.08(13) . . ?
C3 La1 C37 131.98(19) . . ?
N3 La1 Ni1 105.71(16) 2_667 . ?
N3 La1 P2 132.23(16) 2_667 . ?
N3 La1 P1 105.76(16) 2_667 . ?
N3 La1 C2 110.5(2) 2_667 . ?
N3 La1 C1 104.1(2) 2_667 . ?
N3 La1 C3 90.8(2) 2_667 . ?
N3 La1 C37 72.2(2) 2_667 . ?
C37 La1 P2 61.89(13) . . ?
C37 La1 P1 66.83(14) . . ?
P2 Ni1 La1 93.19(6) . . ?
P1 Ni1 La1 91.40(6) . . ?
P1 Ni1 P2 124.34(8) . . ?
C37 Ni1 La1 85.5(2) . . ?
C37 Ni1 P2 112.1(2) . . ?
C37 Ni1 P1 123.6(2) . . ?
Ni1 P2 La1 47.74(4) . . ?
C26 P2 La1 74.2(2) . . ?
C26 P2 Ni1 109.7(2) . . ?
C26 P2 C30 102.7(3) . . ?
C27 P2 La1 106.5(3) . . ?
C27 P2 Ni1 125.8(3) . . ?
C27 P2 C26 103.0(3) . . ?
C27 P2 C30 101.3(4) . . ?
C30 P2 La1 151.9(3) . . ?
C30 P2 Ni1 111.6(3) . . ?
Ni1 P1 La1 48.91(4) . . ?
C13 P1 La1 75.5(2) . . ?
C13 P1 Ni1 115.0(2) . . ?
C13 P1 C14 101.3(4) . . ?
C13 P1 C17 103.5(4) . . ?
C14 P1 La1 149.0(3) . . ?
C14 P1 Ni1 110.2(3) . . ?
C17 P1 La1 103.7(3) . . ?
C17 P1 Ni1 118.3(3) . . ?
C17 P1 C14 107.0(4) . . ?
C26 N2 La1 118.9(4) . . ?
C25 N2 La1 126.9(4) . . ?
C25 N2 C26 113.0(5) . . ?
C12 N1 La1 129.7(4) . . ?
C12 N1 C13 112.3(5) . . ?
C13 N1 La1 117.3(4) . . ?
La1 C2 H2 109.6 . . ?
C1 C2 La1 80.3(4) . . ?
C1 C2 H2 118.1 . . ?
C1 C2 C3 123.8(7) . . ?
C3 C2 La1 81.5(4) . . ?
C3 C2 H2 118.1 . . ?
C2 C1 La1 72.9(4) . . ?
C2 C1 C7 123.5(6) . . ?
C2 C1 C6 116.9(6) . . ?
C7 C1 La1 109.2(4) . . ?
C6 C1 La1 86.0(4) . . ?
C6 C1 C7 119.6(6) . . ?
C2 C3 La1 71.4(4) . . ?
C2 C3 C20 123.6(7) . . ?
C2 C3 C4 116.6(7) . . ?
C20 C3 La1 107.4(4) . . ?
C4 C3 La1 86.8(4) . . ?
C4 C3 C20 119.6(6) . . ?
C37 N3 La1 152.4(6) . 2_667 ?
C25 C20 C3 117.8(6) . . ?
C21 C20 C3 121.8(7) . . ?
C21 C20 C25 120.2(7) . . ?
C12 C7 C1 118.0(6) . . ?
C8 C7 C1 120.2(6) . . ?
C8 C7 C12 121.7(6) . . ?
P2 C26 H26A 109.4 . . ?
P2 C26 H26B 109.4 . . ?
N2 C26 P2 111.0(4) . . ?
N2 C26 H26A 109.4 . . ?
N2 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N2 C25 C20 121.5(6) . . ?
N2 C25 C24 123.3(6) . . ?
C20 C25 C24 115.2(6) . . ?
Ni1 C37 La1 56.81(18) . . ?
N3 C37 La1 121.3(6) . . ?
N3 C37 Ni1 177.8(7) . . ?
P2 C27 H27 107.0 . . ?
C28 C27 P2 112.4(5) . . ?
C28 C27 H27 107.0 . . ?
C29 C27 P2 113.1(6) . . ?
C29 C27 H27 107.0 . . ?
C29 C27 C28 110.1(7) . . ?
C8 C9 H9 121.6 . . ?
C10 C9 H9 121.6 . . ?
C10 C9 C8 116.8(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.6 . . ?
P2 C30 H30 106.3 . . ?
C32 C30 P2 112.2(6) . . ?
C32 C30 H30 106.3 . . ?
C32 C30 C31 110.9(8) . . ?
C31 C30 P2 114.4(6) . . ?
C31 C30 H30 106.3 . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.1(8) . . ?
C22 C21 H21 118.9 . . ?
N1 C12 C7 119.9(6) . . ?
N1 C12 C11 125.2(6) . . ?
C11 C12 C7 114.9(6) . . ?
C7 C8 C9 122.3(7) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C9 C10 H10 118.8 . . ?
C11 C10 C9 122.3(7) . . ?
C11 C10 H10 118.8 . . ?
C25 C24 H24 118.8 . . ?
C23 C24 C25 122.5(7) . . ?
C23 C24 H24 118.8 . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.0(7) . . ?
C10 C11 H11 119.0 . . ?
P1 C13 H13A 108.9 . . ?
P1 C13 H13B 108.9 . . ?
N1 C13 P1 113.4(5) . . ?
N1 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
P1 C14 H14 106.3 . . ?
C15 C14 P1 113.3(6) . . ?
C15 C14 H14 106.3 . . ?
C15 C14 C16 110.2(7) . . ?
C16 C14 P1 113.8(6) . . ?
C16 C14 H14 106.3 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.1(8) . . ?
C22 C23 H23 119.4 . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.1(7) . . ?
C5 C6 H6 118.9 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(7) . . ?
C23 C22 H22 120.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C5 C6 119.6(8) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P1 C17 H17 107.8 . . ?
C19 C17 P1 111.6(7) . . ?
C19 C17 H17 107.8 . . ?
C19 C17 C18 112.2(9) . . ?
C18 C17 P1 109.4(6) . . ?
C18 C17 H17 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C33 O1 C36 114.4(12) . . ?
O1 C33 H33A 110.8 . . ?
O1 C33 H33B 110.8 . . ?
O1 C33 C34 104.7(11) . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
C33 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
C33 C34 C35 104.0(10) . . ?
H34A C34 H34B 109.0 . . ?
C35 C34 H34A 110.9 . . ?
C35 C34 H34B 110.9 . . ?
C34 C35 H35A 111.1 . . ?
C34 C35 H35B 111.1 . . ?
C34 C35 C36 103.5(10) . . ?
H35A C35 H35B 109.0 . . ?
C36 C35 H35A 111.1 . . ?
C36 C35 H35B 111.1 . . ?
O1 C36 C35 105.6(11) . . ?
O1 C36 H36A 110.6 . . ?
O1 C36 H36B 110.6 . . ?
C35 C36 H36A 110.6 . . ?
C35 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
C33A O1A C36A 112.0(18) . . ?
O1A C33A H33C 110.4 . . ?
O1A C33A H33D 110.4 . . ?
O1A C33A C34A 106.7(14) . . ?
H33C C33A H33D 108.6 . . ?
C34A C33A H33C 110.4 . . ?
C34A C33A H33D 110.4 . . ?
C33A C34A H34C 110.8 . . ?
C33A C34A H34D 110.8 . . ?
C33A C34A C35A 104.8(15) . . ?
H34C C34A H34D 108.9 . . ?
C35A C34A H34C 110.8 . . ?
C35A C34A H34D 110.8 . . ?
C34A C35A H35C 111.5 . . ?
C34A C35A H35D 111.5 . . ?
C34A C35A C36A 101.6(16) . . ?
H35C C35A H35D 109.3 . . ?
C36A C35A H35C 111.5 . . ?
C36A C35A H35D 111.5 . . ?
O1A C36A C35A 101.9(17) . . ?
O1A C36A H36C 111.4 . . ?
O1A C36A H36D 111.4 . . ?
C35A C36A H36C 111.4 . . ?
C35A C36A H36D 111.4 . . ?
H36C C36A H36D 109.2 . . ?

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
La1 P2 C26 N2 -14.8(4) . . . . ?
La1 P2 C27 C28 15.4(6) . . . . ?
La1 P2 C27 C29 -110.0(6) . . . . ?
La1 P2 C30 C32 3.8(10) . . . . ?
La1 P2 C30 C31 -123.6(6) . . . . ?
La1 P1 C13 N1 -2.1(5) . . . . ?
La1 P1 C14 C15 83.8(9) . . . . ?
La1 P1 C14 C16 -149.2(5) . . . . ?
La1 P1 C17 C19 -108.3(7) . . . . ?
La1 P1 C17 C18 16.4(8) . . . . ?
La1 N2 C26 P2 23.0(6) . . . . ?
La1 N2 C25 C20 -25.4(9) . . . . ?
La1 N2 C25 C24 155.1(5) . . . . ?
La1 N1 C12 C7 -13.2(9) . . . . ?
La1 N1 C12 C11 166.0(5) . . . . ?
La1 N1 C13 P1 3.1(7) . . . . ?
La1 C2 C1 C7 -102.1(6) . . . . ?
La1 C2 C1 C6 76.2(6) . . . . ?
La1 C2 C3 C20 98.9(6) . . . . ?
La1 C2 C3 C4 -76.4(6) . . . . ?
La1 C1 C7 C12 12.4(8) . . . . ?
La1 C1 C7 C8 -169.9(6) . . . . ?
La1 C1 C6 C5 68.6(8) . . . . ?
La1 C3 C20 C25 12.0(7) . . . . ?
La1 C3 C20 C21 -163.3(6) . . . . ?
La1 C3 C4 C5 -65.7(7) . . . . ?
La1 N3 C37 La1 67.2(14) 2_667 . . . ?
Ni1 P2 C26 N2 -47.1(5) . . . . ?
Ni1 P2 C27 C28 64.8(7) . . . . ?
Ni1 P2 C27 C29 -60.6(7) . . . . ?
Ni1 P2 C30 C32 -33.5(7) . . . . ?
Ni1 P2 C30 C31 -160.9(6) . . . . ?
Ni1 P1 C13 N1 -31.7(6) . . . . ?
Ni1 P1 C14 C15 42.2(8) . . . . ?
Ni1 P1 C14 C16 169.2(6) . . . . ?
Ni1 P1 C17 C19 -57.9(8) . . . . ?
Ni1 P1 C17 C18 66.9(8) . . . . ?
P2 Ni1 C37 La1 91.64(11) . . . . ?
P1 Ni1 C37 La1 -88.71(16) . . . . ?
N2 C25 C24 C23 179.2(7) . . . . ?
N1 C12 C11 C10 -178.9(7) . . . . ?
C2 C1 C7 C12 94.3(8) . . . . ?
C2 C1 C7 C8 -88.1(9) . . . . ?
C2 C1 C6 C5 0.1(11) . . . . ?
C2 C3 C20 C25 -66.8(9) . . . . ?
C2 C3 C20 C21 117.9(8) . . . . ?
C2 C3 C4 C5 1.6(10) . . . . ?
C1 C2 C3 La1 72.2(6) . . . . ?
C1 C2 C3 C20 171.1(6) . . . . ?
C1 C2 C3 C4 -4.2(10) . . . . ?
C1 C7 C12 N1 -2.8(10) . . . . ?
C1 C7 C12 C11 177.9(6) . . . . ?
C1 C7 C8 C9 -178.2(7) . . . . ?
C1 C6 C5 C4 -2.5(12) . . . . ?
C3 C2 C1 La1 -72.9(6) . . . . ?
C3 C2 C1 C7 -175.0(6) . . . . ?
C3 C2 C1 C6 3.4(10) . . . . ?
C3 C20 C25 N2 4.2(10) . . . . ?
C3 C20 C25 C24 -176.3(6) . . . . ?
C3 C20 C21 C22 175.8(7) . . . . ?
C3 C4 C5 C6 1.6(12) . . . . ?
C20 C3 C4 C5 -173.9(7) . . . . ?
C20 C25 C24 C23 -0.3(10) . . . . ?
C20 C21 C22 C23 0.9(13) . . . . ?
C7 C1 C6 C5 178.5(7) . . . . ?
C7 C12 C11 C10 0.3(11) . . . . ?
C26 P2 C27 C28 -61.7(7) . . . . ?
C26 P2 C27 C29 172.9(6) . . . . ?
C26 P2 C30 C32 84.0(7) . . . . ?
C26 P2 C30 C31 -43.4(7) . . . . ?
C26 N2 C25 C20 167.8(6) . . . . ?
C26 N2 C25 C24 -11.8(9) . . . . ?
C25 N2 C26 P2 -169.1(4) . . . . ?
C25 C20 C21 C22 0.6(12) . . . . ?
C25 C24 C23 C22 1.9(13) . . . . ?
C27 P2 C26 N2 89.0(5) . . . . ?
C27 P2 C30 C32 -169.7(6) . . . . ?
C27 P2 C30 C31 62.9(7) . . . . ?
C9 C10 C11 C12 -0.6(13) . . . . ?
C4 C3 C20 C25 108.3(7) . . . . ?
C4 C3 C20 C21 -67.0(9) . . . . ?
C30 P2 C26 N2 -166.0(5) . . . . ?
C30 P2 C27 C28 -167.8(6) . . . . ?
C30 P2 C27 C29 66.8(7) . . . . ?
C21 C20 C25 N2 179.5(6) . . . . ?
C21 C20 C25 C24 -0.9(10) . . . . ?
C12 N1 C13 P1 174.6(5) . . . . ?
C12 C7 C8 C9 -0.7(12) . . . . ?
C8 C7 C12 N1 179.6(7) . . . . ?
C8 C7 C12 C11 0.4(10) . . . . ?
C8 C9 C10 C11 0.4(13) . . . . ?
C10 C9 C8 C7 0.3(12) . . . . ?
C24 C23 C22 C21 -2.1(13) . . . . ?
C13 P1 C14 C15 164.4(7) . . . . ?
C13 P1 C14 C16 -68.6(7) . . . . ?
C13 P1 C17 C19 173.6(7) . . . . ?
C13 P1 C17 C18 -61.6(7) . . . . ?
C13 N1 C12 C7 176.7(6) . . . . ?
C13 N1 C12 C11 -4.2(10) . . . . ?
C14 P1 C13 N1 -150.4(5) . . . . ?
C14 P1 C17 C19 67.1(8) . . . . ?
C14 P1 C17 C18 -168.1(7) . . . . ?
C6 C1 C7 C12 -84.0(8) . . . . ?
C6 C1 C7 C8 93.6(9) . . . . ?
C17 P1 C13 N1 98.8(6) . . . . ?
C17 P1 C14 C15 -87.6(8) . . . . ?
C17 P1 C14 C16 39.4(8) . . . . ?
O1 C33 C34 C35 -26(3) . . . . ?
C33 O1 C36 C35 1(3) . . . . ?
C33 C34 C35 C36 27(3) . . . . ?
C34 C35 C36 O1 -18(3) . . . . ?
C36 O1 C33 C34 16(3) . . . . ?
O1A C33A C34A C35A -11(5) . . . . ?
C33A O1A C36A C35A 31(5) . . . . ?
C33A C34A C35A C36A 28(5) . . . . ?
C34A C35A C36A O1A -35(4) . . . . ?
C36A O1A C33A C34A -13(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_240925a
_database_code_depnum_ccdc_archive 'CCDC 2484845'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2025-09-03 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_audit_creation_date             2025-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H63 La N4 Ni P2, C6 H6'
_chemical_formula_sum            'C48 H69 La N4 Ni P2'
_chemical_formula_weight         961.63
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1638(14)
_cell_length_b                   12.7284(17)
_cell_length_c                   20.816(4)
_cell_angle_alpha                104.653(3)
_cell_angle_beta                 104.046(3)
_cell_angle_gamma                96.320(2)
_cell_volume                     2484.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7820
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.706
_cell_measurement_theta_min      2.602
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.746207
_exptl_absorpt_correction_T_min  0.170064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0936 before and 0.0317 after correction.
 
For component 2:
 wR2(int) was 0.1906 before and 0.0594 after correction.
 The Ratio of minimum to maximum transmission is 0.23.

Final HKLF 4 output contains 20735 reflections, Rint = 0.0614
 (13658 with I > 3sig(I), Rint = 0.0628)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately coated
 with PDMS (polydimethylsiloxane/Dimethicone, CAS: 9006-65-9 on a glass slide.
 A suitable single crystal was selected and mounted on a glass fiber using
 vacuum silicone grease as adhesive. The glass fiber with single crystal was
 mounted on copper pin with solid paraffin. Operator: DJ_Tokyo.
;
_exptl_crystal_recrystallization_method 
;
 The crystals were growth by means of evaporation of a mixture
 of n-hexane and benzene at RT.
;
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.744
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11978
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.744
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.180
_diffrn_reflns_theta_min         1.054
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.744
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9844
_reflns_number_total             11978
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         11978
_refine_ls_number_restraints     523
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.064
_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)+(0.0897P)²+5.1702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C45 = C45-C44 = C44-C43 = C48-C43 = C48-C47 = C47-C46
 1.39 with sigma of 0.01
3. Restrained planarity
 C43, C44, C48, C45, C47, C46
 with sigma of 0.1
 C44A, C43A, C48A, C45A, C47A, C46A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
P1 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C14A \\sim
C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C35A \\sim C36A \\sim C37A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C43A \\sim C44A
\\sim C45A \\sim C46A \\sim C47A \\sim C48A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C40A \\sim C41A \\sim C42A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Same fragment restrains
{C34, C35A, C36A, C37A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C34, C35, C36, C37}
{C39, C40A, C41A, C42A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C39, C40, C41, C42}
{P1, C14A, C15A, C16A, C17A, C18A, C19A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{P1, C14, C15, C16, C17, C18, C19}
{C43A, C44A, C45A, C46A, C47A, C48A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C43, C44, C45, C46, C47, C48}
6. Others
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1)
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(2)
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(2)
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(3)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(3)
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=
 Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=1-FVAR(4)
 Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=
 Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=FVAR(4)
7.a Riding coordinates:
 C42(H42A,H42B,H42C), C36A(H36D,H36E,H36F), C37A(H37D,H37E,H37F)
7.b Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C14(H14), C17(H17), C14A(H14A), C17A(H17A)
7.c Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C13(H13A,H13B)
7.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C5(H5), C4(H4), C21(H21), C22(H22), C23(H23), C24(H24),
 C8(H8), C9(H9), C10(H10), C11(H11), C43(H43), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A), C47A(H47A),
  C48A(H48A)
7.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C15A(H15D,H15E,H15F), C16A(H16D,H16E,
 H16F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C35A(H35D,H35E,H35F),
 C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F), C42A(H42D,H42E,H42F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
C3 C 0.5524(5) 0.4220(4) 0.3800(2) 0.0417(10) Uani 1 1 d . . . . .
C2 C 0.5711(6) 0.3670(4) 0.3167(3) 0.0427(11) Uani 1 1 d . . . . .
H2 H 0.649538 0.391305 0.305120 0.051 Uiso 1 1 calc R U . . .
C1 C 0.4749(6) 0.2764(4) 0.2703(3) 0.0423(11) Uani 1 1 d . . . . .
C6 C 0.3601(7) 0.2385(5) 0.2885(3) 0.0540(13) Uani 1 1 d . . . . .
H6 H 0.295758 0.177929 0.257967 0.065 Uiso 1 1 calc R U . . .
C5 C 0.3397(7) 0.2907(5) 0.3527(3) 0.0533(14) Uani 1 1 d . . . . .
H5 H 0.263347 0.264430 0.365056 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4365(7) 0.3829(5) 0.3975(3) 0.0537(13) Uani 1 1 d . . . . .
H4 H 0.423025 0.418573 0.439615 0.064 Uiso 1 1 calc R U . . .
C20 C 0.6520(6) 0.5239(5) 0.4258(3) 0.0467(12) Uani 1 1 d . . . . .
C21 C 0.7755(7) 0.5180(6) 0.4697(3) 0.0586(15) Uani 1 1 d . . . . .
H21 H 0.797693 0.449194 0.470291 0.070 Uiso 1 1 calc R U . . .
C22 C 0.8668(7) 0.6129(7) 0.5131(4) 0.0705(19) Uani 1 1 d . . . . .
H22 H 0.949429 0.608130 0.542499 0.085 Uiso 1 1 calc R U . . .
C23 C 0.8328(7) 0.7139(7) 0.5116(3) 0.0700(18) Uani 1 1 d . . . . .
H23 H 0.893334 0.777934 0.540336 0.084 Uiso 1 1 calc R U . . .
C24 C 0.7093(7) 0.7223(6) 0.4679(3) 0.0615(15) Uani 1 1 d . . . . .
H24 H 0.688789 0.791992 0.468652 0.074 Uiso 1 1 calc R U . . .
C25 C 0.6136(6) 0.6274(5) 0.4221(3) 0.0469(11) Uani 1 1 d . . . . .
C26 C 0.4641(7) 0.7417(4) 0.3807(3) 0.0517(13) Uani 1 1 d . . . . .
H26A H 0.541377 0.786382 0.374625 0.062 Uiso 1 1 calc R U . . .
H26B H 0.455736 0.774724 0.426555 0.062 Uiso 1 1 calc R U . . .
C27 C 0.1745(7) 0.7310(5) 0.3645(3) 0.0572(14) Uani 1 1 d . . . . .
H27 H 0.201441 0.793424 0.406701 0.069 Uiso 1 1 calc R U . . .
C29 C 0.1692(8) 0.6229(6) 0.3857(4) 0.0686(18) Uani 1 1 d . . . . .
H29A H 0.106254 0.621398 0.413279 0.103 Uiso 1 1 calc R U . . .
H29B H 0.259573 0.619540 0.411995 0.103 Uiso 1 1 calc R U . . .
H29C H 0.138608 0.560728 0.344898 0.103 Uiso 1 1 calc R U . . .
C28 C 0.0296(8) 0.7339(8) 0.3229(5) 0.088(2) Uani 1 1 d . . . . .
H28A H 0.002898 0.674910 0.280410 0.132 Uiso 1 1 calc R U . . .
H28B H 0.029014 0.803370 0.312704 0.132 Uiso 1 1 calc R U . . .
H28C H -0.034077 0.725314 0.349285 0.132 Uiso 1 1 calc R U . . .
C30 C 0.3267(8) 0.8953(5) 0.3220(4) 0.0651(17) Uani 1 1 d . . . . .
H30 H 0.236936 0.906822 0.297125 0.078 Uiso 1 1 calc R U . . .
C31 C 0.3598(13) 0.9734(7) 0.3943(5) 0.111(4) Uani 1 1 d . . . . .
H31A H 0.443784 0.961967 0.422470 0.166 Uiso 1 1 calc R U . . .
H31B H 0.285892 0.959623 0.414091 0.166 Uiso 1 1 calc R U . . .
H31C H 0.370650 1.048292 0.392267 0.166 Uiso 1 1 calc R U . . .
C32 C 0.4253(10) 0.9252(7) 0.2837(5) 0.087(2) Uani 1 1 d . . . . .
H32A H 0.423190 0.999256 0.281181 0.131 Uiso 1 1 calc R U . . .
H32B H 0.399014 0.875138 0.237753 0.131 Uiso 1 1 calc R U . . .
H32C H 0.516875 0.920195 0.307559 0.131 Uiso 1 1 calc R U . . .
C7 C 0.4882(6) 0.2272(4) 0.1992(3) 0.0412(10) Uani 1 1 d . . . . .
C8 C 0.5282(7) 0.1246(5) 0.1822(3) 0.0582(15) Uani 1 1 d . . . . .
H8 H 0.547479 0.087589 0.215696 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5399(9) 0.0760(5) 0.1160(3) 0.0680(19) Uani 1 1 d . . . . .
H9 H 0.568317 0.008318 0.105178 0.082 Uiso 1 1 calc R U . . .
C10 C 0.5075(8) 0.1327(5) 0.0672(3) 0.0650(17) Uani 1 1 d . . . . .
H10 H 0.514039 0.101883 0.022817 0.078 Uiso 1 1 calc R U . . .
C11 C 0.4656(7) 0.2342(5) 0.0826(3) 0.0503(13) Uani 1 1 d . . . . .
H11 H 0.443886 0.268991 0.048093 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4553(5) 0.2863(4) 0.1498(2) 0.0398(10) Uani 1 1 d . . . . .
C13 C 0.3969(7) 0.4458(5) 0.1159(3) 0.0512(13) Uani 1 1 d . . . . .
H13A H 0.312612 0.407453 0.080115 0.061 Uiso 1 1 calc R U . . .
H13B H 0.472315 0.440274 0.094941 0.061 Uiso 1 1 calc R U . . .
C33 C 0.0986(6) 0.5051(5) 0.1927(3) 0.0462(11) Uani 1 1 d . . . . .
C34 C -0.0387(6) 0.3374(5) 0.1974(4) 0.0617(15) Uani 1 1 d D U . . .
C35 C -0.0208(12) 0.2732(11) 0.2498(7) 0.106(4) Uani 0.833(11) 1 d D U P A 1
H35A H -0.100468 0.216407 0.237673 0.159 Uiso 0.833(11) 1 calc R U P A 1
H35B H -0.010213 0.322142 0.294866 0.159 Uiso 0.833(11) 1 calc R U P A 1
H35C H 0.059745 0.240110 0.250082 0.159 Uiso 0.833(11) 1 calc R U P A 1
C36 C -0.0498(11) 0.2581(9) 0.1251(6) 0.094(3) Uani 0.833(11) 1 d D U P A 1
H36A H 0.036146 0.233171 0.125749 0.142 Uiso 0.833(11) 1 calc R U P A 1
H36B H -0.070246 0.296530 0.090738 0.142 Uiso 0.833(11) 1 calc R U P A 1
H36C H -0.122079 0.195769 0.114293 0.142 Uiso 0.833(11) 1 calc R U P A 1
C37 C -0.1655(8) 0.3886(9) 0.1907(7) 0.089(3) Uani 0.833(11) 1 d D U P A 1
H37A H -0.243303 0.334699 0.186538 0.134 Uiso 0.833(11) 1 calc R U P A 1
H37B H -0.181711 0.413994 0.150244 0.134 Uiso 0.833(11) 1 calc R U P A 1
H37C H -0.152589 0.449912 0.230923 0.134 Uiso 0.833(11) 1 calc R U P A 1
C38 C 0.1375(6) 0.7284(4) 0.1666(3) 0.0470(11) Uani 1 1 d . . . . .
C39 C 0.0081(8) 0.8677(6) 0.1141(4) 0.0733(19) Uani 1 1 d D U . . .
C40 C -0.110(3) 0.898(3) 0.143(2) 0.093(8) Uani 0.27(2) 1 d D U P B 1
H40A H -0.185377 0.836562 0.125304 0.140 Uiso 0.27(2) 1 calc R U P B 1
H40B H -0.139561 0.960358 0.129435 0.140 Uiso 0.27(2) 1 calc R U P B 1
H40C H -0.080029 0.916773 0.192565 0.140 Uiso 0.27(2) 1 calc R U P B 1
C41 C -0.035(5) 0.823(3) 0.0364(7) 0.098(7) Uani 0.27(2) 1 d D U P B 1
H41A H 0.031775 0.781595 0.021990 0.147 Uiso 0.27(2) 1 calc R U P B 1
H41B H -0.039141 0.883542 0.016478 0.147 Uiso 0.27(2) 1 calc R U P B 1
H41C H -0.123541 0.776241 0.021046 0.147 Uiso 0.27(2) 1 calc R U P B 1
C42 C 0.126(3) 0.968(2) 0.137(2) 0.095(8) Uani 0.27(2) 1 d D U P B 1
H42A H 0.170197 0.985881 0.185473 0.142 Uiso 0.27(2) 1 d R U P B 1
H42B H 0.089517 1.029861 0.126413 0.142 Uiso 0.27(2) 1 d R U P B 1
H42C H 0.192567 0.949971 0.111693 0.142 Uiso 0.27(2) 1 d R U P B 1
La1 La 0.34060(3) 0.47827(2) 0.26977(2) 0.03522(10) Uani 1 1 d . . . . .
N2 N 0.4929(5) 0.6287(4) 0.3755(2) 0.0458(10) Uani 1 1 d . . . . .
N1 N 0.4185(4) 0.3889(3) 0.1697(2) 0.0400(9) Uani 1 1 d . . . . .
N3 N 0.0893(4) 0.4218(4) 0.2169(2) 0.0432(9) Uani 1 1 d . . . . .
N4 N 0.0722(6) 0.7856(5) 0.1422(3) 0.0633(14) Uani 1 1 d . . . . .
Ni1 Ni 0.24051(6) 0.63718(5) 0.20740(3) 0.03742(15) Uani 1 1 d . . . . .
P2 P 0.30362(15) 0.74348(11) 0.31512(7) 0.0423(3) Uani 1 1 d . . . . .
P1 P 0.38486(14) 0.59353(11) 0.14580(7) 0.0410(3) Uani 1 1 d D U . . .
C14 C 0.3391(10) 0.6167(8) 0.0576(4) 0.0552(18) Uani 0.784(17) 1 d D U P C 1
H14 H 0.399572 0.581820 0.031946 0.066 Uiso 0.784(17) 1 calc R U P C 1
C15 C 0.1883(11) 0.5604(11) 0.0173(5) 0.065(3) Uani 0.784(17) 1 d D U P C 1
H15A H 0.178546 0.482291 0.010932 0.097 Uiso 0.784(17) 1 calc R U P C 1
H15B H 0.165393 0.574147 -0.026979 0.097 Uiso 0.784(17) 1 calc R U P C 1
H15C H 0.127340 0.589935 0.043051 0.097 Uiso 0.784(17) 1 calc R U P C 1
C16 C 0.3659(16) 0.7414(10) 0.0646(7) 0.074(3) Uani 0.784(17) 1 d D U P C 1
H16A H 0.319501 0.779375 0.095958 0.111 Uiso 0.784(17) 1 calc R U P C 1
H16B H 0.331526 0.752632 0.020062 0.111 Uiso 0.784(17) 1 calc R U P C 1
H16C H 0.463183 0.769870 0.082046 0.111 Uiso 0.784(17) 1 calc R U P C 1
C17 C 0.5747(8) 0.6562(9) 0.1788(5) 0.060(2) Uani 0.784(17) 1 d D U P C 1
H17 H 0.578434 0.735994 0.187600 0.072 Uiso 0.784(17) 1 calc R U P C 1
C18 C 0.6607(10) 0.6247(12) 0.1263(6) 0.081(3) Uani 0.784(17) 1 d D U P C 1
H18A H 0.753857 0.664132 0.146659 0.121 Uiso 0.784(17) 1 calc R U P C 1
H18B H 0.620680 0.643835 0.085018 0.121 Uiso 0.784(17) 1 calc R U P C 1
H18C H 0.660323 0.546682 0.114955 0.121 Uiso 0.784(17) 1 calc R U P C 1
C19 C 0.6411(9) 0.6419(10) 0.2448(5) 0.071(3) Uani 0.784(17) 1 d D U P C 1
H19A H 0.656995 0.567506 0.238391 0.106 Uiso 0.784(17) 1 calc R U P C 1
H19B H 0.582828 0.656424 0.274903 0.106 Uiso 0.784(17) 1 calc R U P C 1
H19C H 0.727560 0.692364 0.265172 0.106 Uiso 0.784(17) 1 calc R U P C 1
C14A C 0.307(3) 0.595(2) 0.0540(8) 0.054(4) Uani 0.216(17) 1 d D U P C 2
H14A H 0.353507 0.548525 0.024576 0.065 Uiso 0.216(17) 1 calc R U P C 2
C15A C 0.152(3) 0.544(3) 0.0282(15) 0.059(6) Uani 0.216(17) 1 d D U P C 2
H15D H 0.140620 0.464553 0.017203 0.089 Uiso 0.216(17) 1 calc R U P C 2
H15E H 0.109299 0.563633 -0.012392 0.089 Uiso 0.216(17) 1 calc R U P C 2
H15F H 0.108518 0.570617 0.063788 0.089 Uiso 0.216(17) 1 calc R U P C 2
C16A C 0.334(5) 0.712(3) 0.0470(19) 0.064(6) Uani 0.216(17) 1 d D U P C 2
H16D H 0.267054 0.752706 0.061484 0.097 Uiso 0.216(17) 1 calc R U P C 2
H16E H 0.327918 0.708206 -0.000397 0.097 Uiso 0.216(17) 1 calc R U P C 2
H16F H 0.425014 0.749448 0.075551 0.097 Uiso 0.216(17) 1 calc R U P C 2
C17A C 0.5587(18) 0.682(3) 0.1685(11) 0.057(4) Uani 0.216(17) 1 d D U P C 2
H17A H 0.529227 0.752268 0.167358 0.068 Uiso 0.216(17) 1 calc R U P C 2
C18A C 0.640(3) 0.673(3) 0.1141(17) 0.077(7) Uani 0.216(17) 1 d D U P C 2
H18D H 0.633202 0.596804 0.090002 0.116 Uiso 0.216(17) 1 calc R U P C 2
H18E H 0.735321 0.705675 0.136894 0.116 Uiso 0.216(17) 1 calc R U P C 2
H18F H 0.602539 0.711456 0.081734 0.116 Uiso 0.216(17) 1 calc R U P C 2
C19A C 0.640(2) 0.714(4) 0.2388(12) 0.080(7) Uani 0.216(17) 1 d D U P C 2
H19D H 0.609777 0.774852 0.265055 0.120 Uiso 0.216(17) 1 calc R U P C 2
H19E H 0.735230 0.734501 0.241239 0.120 Uiso 0.216(17) 1 calc R U P C 2
H19F H 0.630175 0.652484 0.257620 0.120 Uiso 0.216(17) 1 calc R U P C 2
C35A C -0.074(4) 0.350(4) 0.2654(13) 0.088(7) Uani 0.167(11) 1 d D U P A 2
H35D H -0.108014 0.278238 0.268291 0.132 Uiso 0.167(11) 1 calc R U P A 2
H35E H -0.142942 0.395032 0.267849 0.132 Uiso 0.167(11) 1 calc R U P A 2
H35F H 0.007627 0.383775 0.303116 0.132 Uiso 0.167(11) 1 calc R U P A 2
C36A C 0.005(4) 0.225(2) 0.175(2) 0.094(7) Uani 0.167(11) 1 d D U P A 2
H36D H -0.063411 0.177638 0.134016 0.141 Uiso 0.167(11) 1 d R U P A 2
H36E H 0.014039 0.190578 0.211306 0.141 Uiso 0.167(11) 1 d R U P A 2
H36F H 0.091979 0.235288 0.164476 0.141 Uiso 0.167(11) 1 d R U P A 2
C37A C -0.156(4) 0.348(4) 0.1413(18) 0.094(8) Uani 0.167(11) 1 d D U P A 2
H37D H -0.216770 0.389123 0.161200 0.141 Uiso 0.167(11) 1 d R U P A 2
H37E H -0.204910 0.275493 0.113680 0.141 Uiso 0.167(11) 1 d R U P A 2
H37F H -0.119920 0.385333 0.112710 0.141 Uiso 0.167(11) 1 d R U P A 2
C40A C -0.049(2) 0.9337(14) 0.1691(8) 0.101(4) Uani 0.73(2) 1 d D U P B 2
H40D H -0.122567 0.886918 0.175276 0.151 Uiso 0.73(2) 1 calc R U P B 2
H40E H -0.082903 0.994052 0.154871 0.151 Uiso 0.73(2) 1 calc R U P B 2
H40F H 0.023086 0.961966 0.211892 0.151 Uiso 0.73(2) 1 calc R U P B 2
C41A C -0.1003(17) 0.8057(12) 0.0477(7) 0.093(4) Uani 0.73(2) 1 d D U P B 2
H41D H -0.057249 0.766164 0.015203 0.140 Uiso 0.73(2) 1 calc R U P B 2
H41E H -0.147805 0.856980 0.028689 0.140 Uiso 0.73(2) 1 calc R U P B 2
H41F H -0.165069 0.754456 0.056692 0.140 Uiso 0.73(2) 1 calc R U P B 2
C42A C 0.1157(15) 0.9439(13) 0.0974(11) 0.103(4) Uani 0.73(2) 1 d D U P B 2
H42D H 0.188896 0.980508 0.138733 0.155 Uiso 0.73(2) 1 calc R U P B 2
H42E H 0.072511 0.997951 0.079491 0.155 Uiso 0.73(2) 1 calc R U P B 2
H42F H 0.152739 0.900587 0.063444 0.155 Uiso 0.73(2) 1 calc R U P B 2
C43 C -0.2224(17) 0.1545(13) 0.3723(7) 0.108(3) Uani 0.718(13) 1 d D U P D 1
H43 H -0.246968 0.217336 0.361194 0.129 Uiso 0.718(13) 1 calc R U P D 1
C44 C -0.2294(17) 0.1394(12) 0.4344(7) 0.112(3) Uani 0.718(13) 1 d D U P D 1
H44 H -0.259824 0.191610 0.464783 0.134 Uiso 0.718(13) 1 calc R U P D 1
C45 C -0.192(2) 0.0477(12) 0.4520(7) 0.109(3) Uani 0.718(13) 1 d D U P D 1
H45 H -0.195168 0.038087 0.494443 0.130 Uiso 0.718(13) 1 calc R U P D 1
C46 C -0.1493(18) -0.0295(11) 0.4059(6) 0.104(3) Uani 0.718(13) 1 d D U P D 1
H46 H -0.125316 -0.092605 0.416853 0.125 Uiso 0.718(13) 1 calc R U P D 1
C47 C -0.1420(17) -0.0140(11) 0.3437(7) 0.105(3) Uani 0.718(13) 1 d D U P D 1
H47 H -0.111539 -0.065922 0.313196 0.126 Uiso 0.718(13) 1 calc R U P D 1
C48 C -0.1797(17) 0.0779(11) 0.3267(7) 0.105(3) Uani 0.718(13) 1 d D U P D 1
H48 H -0.176073 0.087982 0.284377 0.126 Uiso 0.718(13) 1 calc R U P D 1
C43A C -0.270(4) 0.161(2) 0.4059(16) 0.106(4) Uani 0.282(13) 1 d D U P D 2
H43A H -0.321799 0.215804 0.414012 0.127 Uiso 0.282(13) 1 calc R U P D 2
C44A C -0.255(4) 0.091(3) 0.4467(14) 0.108(4) Uani 0.282(13) 1 d D U P D 2
H44A H -0.295434 0.099676 0.482839 0.130 Uiso 0.282(13) 1 calc R U P D 2
C45A C -0.180(4) 0.008(3) 0.4345(18) 0.108(3) Uani 0.282(13) 1 d D U P D 2
H45A H -0.172992 -0.041229 0.460888 0.130 Uiso 0.282(13) 1 calc R U P D 2
C46A C -0.117(4) -0.001(3) 0.383(2) 0.109(3) Uani 0.282(13) 1 d D U P D 2
H46A H -0.066857 -0.057429 0.373489 0.131 Uiso 0.282(13) 1 calc R U P D 2
C47A C -0.127(4) 0.072(3) 0.3443(17) 0.108(4) Uani 0.282(13) 1 d D U P D 2
H47A H -0.077127 0.069728 0.311968 0.130 Uiso 0.282(13) 1 calc R U P D 2
C48A C -0.209(4) 0.150(3) 0.3536(16) 0.107(4) Uani 0.282(13) 1 d D U P D 2
H48A H -0.223038 0.194577 0.324432 0.128 Uiso 0.282(13) 1 calc R U P D 2
H33 H -0.002(5) 0.496(4) 0.165(3) 0.034(13) Uiso 1 1 d . . . . .


_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
C3 C2 1.396(7) . ?
C3 C4 1.393(8) . ?
C3 C20 1.494(8) . ?
C3 La1 3.032(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.396(8) . ?
C2 La1 2.961(5) . ?
C1 C6 1.386(8) . ?
C1 C7 1.498(7) . ?
C1 La1 3.041(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.409(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.400(9) . ?
C4 H4 0.9300 . ?
C20 C21 1.384(8) . ?
C20 C25 1.430(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.422(8) . ?
C25 N2 1.372(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 N2 1.482(7) . ?
C26 P2 1.862(6) . ?
C27 H27 0.9800 . ?
C27 C29 1.546(9) . ?
C27 C28 1.526(10) . ?
C27 P2 1.870(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30 0.9800 . ?
C30 C31 1.513(11) . ?
C30 C32 1.498(11) . ?
C30 P2 1.885(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C7 C8 1.395(7) . ?
C7 C12 1.420(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.401(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.425(7) . ?
C12 N1 1.387(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 N1 1.468(6) . ?
C13 P1 1.853(6) . ?
C33 La1 2.699(5) . ?
C33 N3 1.288(7) . ?
C33 Ni1 1.998(6) . ?
C33 H33 1.02(5) . ?
C34 C35 1.510(11) . ?
C34 C36 1.555(13) . ?
C34 C37 1.499(10) . ?
C34 N3 1.492(7) . ?
C34 C35A 1.517(15) . ?
C34 C36A 1.544(16) . ?
C34 C37A 1.494(14) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N4 1.166(7) . ?
C38 Ni1 1.870(5) . ?
C39 C40 1.512(15) . ?
C39 C41 1.507(15) . ?
C39 C42 1.540(16) . ?
C39 N4 1.461(7) . ?
C39 C40A 1.513(13) . ?
C39 C41A 1.506(13) . ?
C39 C42A 1.543(14) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9597 . ?
C42 H42B 0.9602 . ?
C42 H42C 0.9600 . ?
La1 N2 2.544(4) . ?
La1 N1 2.463(4) . ?
La1 N3 2.466(4) . ?
La1 Ni1 2.8199(7) . ?
La1 P2 3.3567(13) . ?
La1 P1 3.3687(13) . ?
Ni1 P2 2.2014(15) . ?
Ni1 P1 2.1995(14) . ?
P1 C14 1.887(7) . ?
P1 C17 1.890(7) . ?
P1 C14A 1.888(10) . ?
P1 C17A 1.870(11) . ?
C14 H14 0.9800 . ?
C14 C15 1.548(12) . ?
C14 C16 1.544(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.561(11) . ?
C17 C19 1.442(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C14A H14A 0.9800 . ?
C14A C15A 1.548(15) . ?
C14A C16A 1.542(14) . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17A 0.9800 . ?
C17A C18A 1.547(13) . ?
C17A C19A 1.425(15) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C36A H36D 0.9601 . ?
C36A H36E 0.9602 . ?
C36A H36F 0.9600 . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9598 . ?
C37A H37F 0.9602 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.370(9) . ?
C43 C48 1.367(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.374(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.376(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.375(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.373(9) . ?
C48 H48 0.9300 . ?
C43A H43A 0.9300 . ?
C43A C44A 1.373(13) . ?
C43A C48A 1.364(13) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.373(13) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.373(13) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.373(13) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.366(13) . ?
C48A H48A 0.9300 . ?

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
C2 C3 C20 119.9(5) . . ?
C2 C3 La1 73.7(3) . . ?
C4 C3 C2 118.6(5) . . ?
C4 C3 C20 121.4(5) . . ?
C4 C3 La1 83.2(3) . . ?
C20 C3 La1 110.2(3) . . ?
C3 C2 H2 119.2 . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 La1 79.3(3) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 La1 79.7(3) . . ?
La1 C2 H2 111.8 . . ?
C2 C1 C7 120.6(5) . . ?
C2 C1 La1 73.4(3) . . ?
C6 C1 C2 119.0(5) . . ?
C6 C1 C7 120.1(5) . . ?
C6 C1 La1 83.4(3) . . ?
C7 C1 La1 108.5(3) . . ?
C1 C6 H6 119.6 . . ?
C1 C6 C5 120.8(6) . . ?
C5 C6 H6 119.6 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.9(5) . . ?
C4 C5 H5 120.6 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C21 C20 C3 121.4(5) . . ?
C21 C20 C25 121.7(6) . . ?
C25 C20 C3 116.9(5) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(6) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(6) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(7) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.9(6) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C20 115.2(5) . . ?
N2 C25 C20 119.4(5) . . ?
N2 C25 C24 125.4(5) . . ?
H26A C26 H26B 107.8 . . ?
N2 C26 H26A 109.1 . . ?
N2 C26 H26B 109.1 . . ?
N2 C26 P2 112.7(4) . . ?
P2 C26 H26A 109.1 . . ?
P2 C26 H26B 109.1 . . ?
C29 C27 H27 108.3 . . ?
C29 C27 P2 111.8(4) . . ?
C28 C27 H27 108.3 . . ?
C28 C27 C29 108.2(6) . . ?
C28 C27 P2 111.8(5) . . ?
P2 C27 H27 108.3 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C30 H30 105.5 . . ?
C31 C30 P2 116.0(5) . . ?
C32 C30 H30 105.5 . . ?
C32 C30 C31 112.1(7) . . ?
C32 C30 P2 111.1(5) . . ?
P2 C30 H30 105.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C8 C7 C1 120.3(5) . . ?
C8 C7 C12 121.6(5) . . ?
C12 C7 C1 118.1(4) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.6(5) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 121.3 . . ?
C10 C9 C8 117.4(5) . . ?
C10 C9 H9 121.3 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.1(5) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(5) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 115.8(4) . . ?
N1 C12 C7 119.3(4) . . ?
N1 C12 C11 124.9(4) . . ?
H13A C13 H13B 107.5 . . ?
N1 C13 H13A 108.4 . . ?
N1 C13 H13B 108.4 . . ?
N1 C13 P1 115.4(4) . . ?
P1 C13 H13A 108.4 . . ?
P1 C13 H13B 108.4 . . ?
La1 C33 H33 165(3) . . ?
N3 C33 La1 65.7(3) . . ?
N3 C33 Ni1 137.0(4) . . ?
N3 C33 H33 99(3) . . ?
Ni1 C33 La1 72.04(17) . . ?
Ni1 C33 H33 123(3) . . ?
C35 C34 C36 108.9(8) . . ?
C37 C34 C35 113.7(9) . . ?
C37 C34 C36 107.5(8) . . ?
N3 C34 C35 107.5(6) . . ?
N3 C34 C36 107.2(6) . . ?
N3 C34 C37 111.8(6) . . ?
N3 C34 C35A 103.1(16) . . ?
N3 C34 C36A 105.7(17) . . ?
N3 C34 C37A 115.7(19) . . ?
C35A C34 C36A 109.5(15) . . ?
C37A C34 C35A 112.8(16) . . ?
C37A C34 C36A 109.7(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 Ni1 178.7(6) . . ?
C40 C39 C42 110.8(15) . . ?
C41 C39 C40 113.0(15) . . ?
C41 C39 C42 109.1(15) . . ?
N4 C39 C40 111.9(15) . . ?
N4 C39 C41 107.8(15) . . ?
N4 C39 C42 103.8(13) . . ?
N4 C39 C40A 106.6(8) . . ?
N4 C39 C41A 107.1(8) . . ?
N4 C39 C42A 110.3(8) . . ?
C40A C39 C42A 110.5(10) . . ?
C41A C39 C40A 113.9(10) . . ?
C41A C39 C42A 108.3(10) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 110.3 . . ?
C39 C42 H42B 109.1 . . ?
C39 C42 H42C 109.0 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C3 La1 C1 47.32(14) . . ?
C3 La1 P2 112.92(10) . . ?
C3 La1 P1 129.82(10) . . ?
C2 La1 C3 26.91(13) . . ?
C2 La1 C1 26.86(15) . . ?
C2 La1 P2 131.70(11) . . ?
C2 La1 P1 112.25(10) . . ?
C1 La1 P2 158.53(11) . . ?
C1 La1 P1 113.61(9) . . ?
C33 La1 C3 161.90(16) . . ?
C33 La1 C2 158.73(16) . . ?
C33 La1 C1 132.12(16) . . ?
C33 La1 Ni1 42.37(12) . . ?
C33 La1 P2 69.34(12) . . ?
C33 La1 P1 68.26(12) . . ?
N2 La1 C3 59.13(14) . . ?
N2 La1 C2 78.44(14) . . ?
N2 La1 C1 104.54(14) . . ?
N2 La1 C33 122.81(15) . . ?
N2 La1 Ni1 91.25(10) . . ?
N2 La1 P2 54.37(10) . . ?
N2 La1 P1 99.11(11) . . ?
N1 La1 C3 97.69(13) . . ?
N1 La1 C2 70.94(13) . . ?
N1 La1 C1 60.24(13) . . ?
N1 La1 C33 94.74(15) . . ?
N1 La1 N2 124.07(15) . . ?
N1 La1 N3 98.96(14) . . ?
N1 La1 Ni1 92.30(9) . . ?
N1 La1 P2 125.22(9) . . ?
N1 La1 P1 55.09(9) . . ?
N3 La1 C3 135.42(14) . . ?
N3 La1 C2 135.84(15) . . ?
N3 La1 C1 110.35(15) . . ?
N3 La1 C33 28.42(15) . . ?
N3 La1 N2 134.29(15) . . ?
N3 La1 Ni1 70.59(10) . . ?
N3 La1 P2 89.93(11) . . ?
N3 La1 P1 93.15(10) . . ?
Ni1 La1 C3 149.21(11) . . ?
Ni1 La1 C2 149.32(11) . . ?
Ni1 La1 C1 152.53(9) . . ?
Ni1 La1 P2 40.60(3) . . ?
Ni1 La1 P1 40.43(3) . . ?
P2 La1 P1 70.60(3) . . ?
C25 N2 C26 112.8(4) . . ?
C25 N2 La1 130.5(3) . . ?
C26 N2 La1 115.4(3) . . ?
C12 N1 C13 114.5(4) . . ?
C12 N1 La1 131.5(3) . . ?
C13 N1 La1 112.9(3) . . ?
C33 N3 C34 123.9(5) . . ?
C33 N3 La1 85.9(3) . . ?
C34 N3 La1 149.3(4) . . ?
C38 N4 C39 172.2(7) . . ?
C33 Ni1 La1 65.59(15) . . ?
C33 Ni1 P2 112.20(16) . . ?
C33 Ni1 P1 110.44(16) . . ?
C38 Ni1 C33 103.0(2) . . ?
C38 Ni1 La1 167.74(18) . . ?
C38 Ni1 P2 98.33(18) . . ?
C38 Ni1 P1 105.65(18) . . ?
P2 Ni1 La1 82.92(4) . . ?
P1 Ni1 La1 83.33(4) . . ?
P1 Ni1 P2 124.03(6) . . ?
C26 P2 C27 100.3(3) . . ?
C26 P2 C30 100.0(3) . . ?
C26 P2 La1 76.90(17) . . ?
C26 P2 Ni1 123.79(19) . . ?
C27 P2 C30 101.3(3) . . ?
C27 P2 La1 98.81(19) . . ?
C27 P2 Ni1 115.1(2) . . ?
C30 P2 La1 159.8(2) . . ?
C30 P2 Ni1 113.0(2) . . ?
Ni1 P2 La1 56.48(3) . . ?
C13 P1 La1 72.53(16) . . ?
C13 P1 Ni1 117.73(19) . . ?
C13 P1 C14 96.8(4) . . ?
C13 P1 C17 99.5(4) . . ?
C13 P1 C14A 91.1(10) . . ?
C13 P1 C17A 110.0(11) . . ?
Ni1 P1 La1 56.24(3) . . ?
C14 P1 La1 155.9(3) . . ?
C14 P1 Ni1 115.4(3) . . ?
C14 P1 C17 101.1(4) . . ?
C17 P1 La1 101.9(3) . . ?
C17 P1 Ni1 122.1(3) . . ?
C14A P1 La1 144.3(8) . . ?
C14A P1 Ni1 109.8(10) . . ?
C17A P1 La1 113.3(8) . . ?
C17A P1 Ni1 120.7(8) . . ?
C17A P1 C14A 102.0(8) . . ?
P1 C14 H14 107.9 . . ?
C15 C14 P1 110.1(5) . . ?
C15 C14 H14 107.9 . . ?
C16 C14 P1 110.3(6) . . ?
C16 C14 H14 107.9 . . ?
C16 C14 C15 112.5(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17 105.2 . . ?
C18 C17 P1 115.7(6) . . ?
C18 C17 H17 105.2 . . ?
C19 C17 P1 113.3(6) . . ?
C19 C17 H17 105.2 . . ?
C19 C17 C18 111.2(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C14A H14A 107.5 . . ?
C15A C14A P1 111.3(12) . . ?
C15A C14A H14A 107.5 . . ?
C16A C14A P1 110.9(12) . . ?
C16A C14A H14A 107.5 . . ?
C16A C14A C15A 112.0(14) . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
P1 C17A H17A 98.6 . . ?
C18A C17A P1 120.0(13) . . ?
C18A C17A H17A 98.6 . . ?
C19A C17A P1 117.7(13) . . ?
C19A C17A H17A 98.6 . . ?
C19A C17A C18A 115.7(15) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C34 C35A H35D 109.5 . . ?
C34 C35A H35E 109.5 . . ?
C34 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34 C36A H36D 109.7 . . ?
C34 C36A H36E 109.2 . . ?
C34 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C34 C37A H37D 109.8 . . ?
C34 C37A H37E 109.1 . . ?
C34 C37A H37F 109.4 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C39 C40A H40D 109.5 . . ?
C39 C40A H40E 109.5 . . ?
C39 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39 C41A H41D 109.5 . . ?
C39 C41A H41E 109.5 . . ?
C39 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39 C42A H42D 109.5 . . ?
C39 C42A H42E 109.5 . . ?
C39 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C44 C43 H43 119.8 . . ?
C48 C43 H43 119.8 . . ?
C48 C43 C44 120.5(14) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(12) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 119.0(11) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(11) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.1(12) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 119.5(14) . . ?
C43 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C44A C43A H43A 119.8 . . ?
C48A C43A H43A 119.8 . . ?
C48A C43A C44A 120.4(18) . . ?
C43A C44A H44A 119.9 . . ?
C45A C44A C43A 120.3(16) . . ?
C45A C44A H44A 119.9 . . ?
C44A C45A H45A 120.5 . . ?
C44A C45A C46A 119.0(15) . . ?
C46A C45A H45A 120.5 . . ?
C45A C46A H46A 119.9 . . ?
C47A C46A C45A 120.3(16) . . ?
C47A C46A H46A 119.9 . . ?
C46A C47A H47A 119.9 . . ?
C48A C47A C46A 120.3(18) . . ?
C48A C47A H47A 119.9 . . ?
C43A C48A C47A 119.4(19) . . ?
C43A C48A H48A 120.3 . . ?
C47A C48A H48A 120.3 . . ?

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
C3 C2 C1 C6 -1.7(7) . . . . ?
C3 C2 C1 C7 172.6(4) . . . . ?
C3 C2 C1 La1 70.6(4) . . . . ?
C3 C20 C21 C22 -178.9(6) . . . . ?
C3 C20 C25 C24 178.3(5) . . . . ?
C3 C20 C25 N2 -3.0(7) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C2 C3 C20 C21 -82.8(6) . . . . ?
C2 C3 C20 C25 97.4(6) . . . . ?
C2 C1 C6 C5 0.4(8) . . . . ?
C2 C1 C7 C8 108.1(6) . . . . ?
C2 C1 C7 C12 -73.7(6) . . . . ?
C1 C6 C5 C4 1.0(9) . . . . ?
C1 C7 C8 C9 179.2(6) . . . . ?
C1 C7 C12 C11 -178.2(5) . . . . ?
C1 C7 C12 N1 3.0(7) . . . . ?
C6 C1 C7 C8 -77.6(7) . . . . ?
C6 C1 C7 C12 100.6(6) . . . . ?
C6 C5 C4 C3 -1.1(9) . . . . ?
C4 C3 C2 C1 1.7(7) . . . . ?
C4 C3 C2 La1 72.5(4) . . . . ?
C4 C3 C20 C21 100.4(7) . . . . ?
C4 C3 C20 C25 -79.4(6) . . . . ?
C20 C3 C2 C1 -175.2(4) . . . . ?
C20 C3 C2 La1 -104.4(4) . . . . ?
C20 C3 C4 C5 176.6(5) . . . . ?
C20 C21 C22 C23 -0.1(10) . . . . ?
C20 C25 N2 C26 176.9(5) . . . . ?
C20 C25 N2 La1 -16.6(8) . . . . ?
C21 C20 C25 C24 -1.6(8) . . . . ?
C21 C20 C25 N2 177.2(5) . . . . ?
C21 C22 C23 C24 0.1(11) . . . . ?
C22 C23 C24 C25 -0.9(11) . . . . ?
C23 C24 C25 C20 1.6(9) . . . . ?
C23 C24 C25 N2 -177.1(6) . . . . ?
C24 C25 N2 C26 -4.5(8) . . . . ?
C24 C25 N2 La1 162.0(5) . . . . ?
C25 C20 C21 C22 0.9(9) . . . . ?
C29 C27 P2 C26 -60.3(5) . . . . ?
C29 C27 P2 C30 -162.9(5) . . . . ?
C29 C27 P2 La1 17.9(5) . . . . ?
C29 C27 P2 Ni1 74.9(5) . . . . ?
C28 C27 P2 C26 178.2(5) . . . . ?
C28 C27 P2 C30 75.7(6) . . . . ?
C28 C27 P2 La1 -103.6(5) . . . . ?
C28 C27 P2 Ni1 -46.6(6) . . . . ?
C31 C30 P2 C26 -50.8(8) . . . . ?
C31 C30 P2 C27 51.9(8) . . . . ?
C31 C30 P2 La1 -130.1(7) . . . . ?
C31 C30 P2 Ni1 175.7(7) . . . . ?
C32 C30 P2 C26 78.8(6) . . . . ?
C32 C30 P2 C27 -178.4(6) . . . . ?
C32 C30 P2 La1 -0.4(11) . . . . ?
C32 C30 P2 Ni1 -54.7(6) . . . . ?
C7 C1 C6 C5 -174.0(5) . . . . ?
C7 C8 C9 C10 -1.3(11) . . . . ?
C7 C12 N1 C13 175.6(5) . . . . ?
C7 C12 N1 La1 -17.7(7) . . . . ?
C8 C7 C12 C11 0.0(8) . . . . ?
C8 C7 C12 N1 -178.8(5) . . . . ?
C8 C9 C10 C11 0.4(12) . . . . ?
C9 C10 C11 C12 0.7(11) . . . . ?
C10 C11 C12 C7 -0.9(9) . . . . ?
C10 C11 C12 N1 177.8(6) . . . . ?
C11 C12 N1 C13 -3.1(8) . . . . ?
C11 C12 N1 La1 163.6(4) . . . . ?
C12 C7 C8 C9 1.1(10) . . . . ?
C13 P1 C14 C15 73.2(7) . . . . ?
C13 P1 C14 C16 -162.0(7) . . . . ?
C13 P1 C17 C18 53.8(8) . . . . ?
C13 P1 C17 C19 -76.4(7) . . . . ?
C13 P1 C14A C15A 80(2) . . . . ?
C13 P1 C14A C16A -155(2) . . . . ?
C13 P1 C17A C18A 57(3) . . . . ?
C13 P1 C17A C19A -94(3) . . . . ?
C35 C34 N3 C33 -164.9(8) . . . . ?
C35 C34 N3 La1 30.5(12) . . . . ?
C36 C34 N3 C33 78.1(8) . . . . ?
C36 C34 N3 La1 -86.4(9) . . . . ?
C37 C34 N3 C33 -39.4(10) . . . . ?
C37 C34 N3 La1 156.0(8) . . . . ?
La1 C3 C2 C1 -70.8(4) . . . . ?
La1 C3 C4 C5 67.0(5) . . . . ?
La1 C3 C20 C21 -165.2(4) . . . . ?
La1 C3 C20 C25 15.0(5) . . . . ?
La1 C2 C1 C6 -72.4(4) . . . . ?
La1 C2 C1 C7 102.0(4) . . . . ?
La1 C1 C6 C5 -66.5(5) . . . . ?
La1 C1 C7 C8 -170.7(5) . . . . ?
La1 C1 C7 C12 7.5(6) . . . . ?
La1 C33 N3 C34 -172.2(6) . . . . ?
La1 P1 C14 C15 11.6(12) . . . . ?
La1 P1 C14 C16 136.4(9) . . . . ?
La1 P1 C17 C18 127.8(7) . . . . ?
La1 P1 C17 C19 -2.4(8) . . . . ?
La1 P1 C14A C15A 19(3) . . . . ?
La1 P1 C14A C16A 144(2) . . . . ?
La1 P1 C17A C18A 136(2) . . . . ?
La1 P1 C17A C19A -15(3) . . . . ?
N2 C26 P2 C27 90.3(5) . . . . ?
N2 C26 P2 C30 -166.1(4) . . . . ?
N2 C26 P2 La1 -6.4(4) . . . . ?
N2 C26 P2 Ni1 -39.5(5) . . . . ?
N1 C13 P1 La1 -16.2(4) . . . . ?
N1 C13 P1 Ni1 -50.8(5) . . . . ?
N1 C13 P1 C14 -174.1(5) . . . . ?
N1 C13 P1 C17 83.3(5) . . . . ?
N1 C13 P1 C14A -163.9(9) . . . . ?
N1 C13 P1 C17A 92.9(9) . . . . ?
Ni1 C33 N3 C34 176.2(5) . . . . ?
Ni1 C33 N3 La1 -11.6(6) . . . . ?
Ni1 P1 C14 C15 -51.9(7) . . . . ?
Ni1 P1 C14 C16 72.9(8) . . . . ?
Ni1 P1 C17 C18 -174.7(6) . . . . ?
Ni1 P1 C17 C19 55.1(8) . . . . ?
Ni1 P1 C14A C15A -41(2) . . . . ?
Ni1 P1 C14A C16A 85(2) . . . . ?
Ni1 P1 C17A C18A -161(2) . . . . ?
Ni1 P1 C17A C19A 49(3) . . . . ?
P2 C26 N2 C25 177.9(4) . . . . ?
P2 C26 N2 La1 9.2(5) . . . . ?
P1 C13 N1 C12 -167.5(4) . . . . ?
P1 C13 N1 La1 23.3(5) . . . . ?
C14 P1 C17 C18 -45.1(8) . . . . ?
C14 P1 C17 C19 -175.2(7) . . . . ?
C17 P1 C14 C15 174.4(7) . . . . ?
C17 P1 C14 C16 -60.9(8) . . . . ?
C14A P1 C17A C18A -39(3) . . . . ?
C14A P1 C17A C19A 171(3) . . . . ?
C17A P1 C14A C15A -170(2) . . . . ?
C17A P1 C14A C16A -44(2) . . . . ?
C35A C34 N3 C33 -118(2) . . . . ?
C35A C34 N3 La1 78(2) . . . . ?
C36A C34 N3 C33 127.6(19) . . . . ?
C36A C34 N3 La1 -37(2) . . . . ?
C37A C34 N3 C33 6(2) . . . . ?
C37A C34 N3 La1 -159(2) . . . . ?
C43 C44 C45 C46 -1(2) . . . . ?
C44 C43 C48 C47 -0.8(16) . . . . ?
C44 C45 C46 C47 1(3) . . . . ?
C45 C46 C47 C48 -1(3) . . . . ?
C46 C47 C48 C43 1(2) . . . . ?
C48 C43 C44 C45 0.8(17) . . . . ?
C43A C44A C45A C46A 2(5) . . . . ?
C44A C43A C48A C47A -3(2) . . . . ?
C44A C45A C46A C47A 1(6) . . . . ?
C45A C46A C47A C48A -5(6) . . . . ?
C46A C47A C48A C43A 7(5) . . . . ?
C48A C43A C44A C45A -1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_241219a
_database_code_depnum_ccdc_archive 'CCDC 2484846'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2025-09-03 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_audit_creation_date             2025-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H59 La N4 Ni P2'
_chemical_formula_sum            'C39 H59 La N4 Ni P2'
_chemical_formula_weight         843.46
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7419(16)
_cell_length_b                   12.0017(17)
_cell_length_c                   17.493(3)
_cell_angle_alpha                98.310(2)
_cell_angle_beta                 91.120(2)
_cell_angle_gamma                113.988(2)
_cell_volume                     2031.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7290
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.794
_cell_measurement_theta_min      2.362
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.565
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0912 before and 0.0394 after correction.
The Ratio of minimum to maximum transmission is 0.5940.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately
 coated with polybutenes oil (CAS: 9003-29-6) on a glass slide.
 A suitable single crystal coated with polybutenes oil as less as possible
 was sealed in capillary tube filled with argon. The capillary tube with
 single crystal was mounted on copper pin with solid paraffin.
;
_exptl_crystal_recrystallization_method 
;
 The crystals were growth by means of evaporation of a mixture
 of n-hexane and toluene at RT.
;
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13736
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.047
_diffrn_reflns_theta_min         1.181
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'CCD-LDI-APEX2 area detector'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8357
_reflns_number_total             10288
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         10288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+1.4753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C30(H30), C27(H27), C14(H14), C37(H37), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C11(H11), C2(H2), C23(H23), C33(H33), C10(H10), C4(H4), C22(H22),
 C8(H8), C21(H21), C6(H6), C9(H9), C5(H5)
2.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C19(H19A,H19B,H19C), C31(H31A,H31B,H31C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C38(H38A,H38B,H38C), C28(H28A,H28B,H28C), C39(H39A,
 H39B,H39C), C29(H29A,H29B,H29C), C15(H15A,H15B,H15C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
La1 La 0.36853(2) 0.38014(2) 0.73140(2) 0.03163(7) Uani 1 1 d . . . . .
Ni2 Ni 0.29201(4) 0.16511(4) 0.76012(3) 0.03161(10) Uani 1 1 d . . . . .
P1 P 0.31810(9) 0.09564(8) 0.64200(5) 0.03350(19) Uani 1 1 d . . . . .
P2 P 0.10329(9) 0.16508(8) 0.80223(5) 0.03372(19) Uani 1 1 d . . . . .
N2 N 0.2176(3) 0.4199(3) 0.82784(18) 0.0363(6) Uani 1 1 d . . . . .
N1 N 0.2886(3) 0.2906(3) 0.58950(17) 0.0354(6) Uani 1 1 d . . . . .
N4 N 0.4456(3) 0.2209(3) 0.8404(2) 0.0492(8) Uani 1 1 d . . . . .
N3 N 0.5846(3) 0.4067(3) 0.8016(2) 0.0488(8) Uani 1 1 d . . . . .
C25 C 0.2165(4) 0.5313(3) 0.8624(2) 0.0343(7) Uani 1 1 d . . . . .
C24 C 0.1543(4) 0.5484(4) 0.9318(2) 0.0414(8) Uani 1 1 d . . . . .
H24 H 0.110666 0.481112 0.956775 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1280(4) 0.3141(3) 0.8625(2) 0.0392(8) Uani 1 1 d . . . . .
H26A H 0.039839 0.317518 0.868033 0.047 Uiso 1 1 calc R U . . .
H26B H 0.167795 0.319129 0.913842 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2447(4) 0.3388(3) 0.5327(2) 0.0346(7) Uani 1 1 d . . . . .
C1 C 0.3455(4) 0.5438(3) 0.6209(2) 0.0401(8) Uani 1 1 d . . . . .
C13 C 0.2595(4) 0.1599(3) 0.5659(2) 0.0394(8) Uani 1 1 d . . . . .
H13A H 0.304288 0.150439 0.519314 0.047 Uiso 1 1 calc R U . . .
H13B H 0.161795 0.113123 0.553555 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1772(4) 0.2719(4) 0.4592(2) 0.0417(8) Uani 1 1 d . . . . .
H11 H 0.162980 0.189436 0.446061 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2661(4) 0.4656(3) 0.5474(2) 0.0378(8) Uani 1 1 d . . . . .
C17 C 0.2098(4) -0.0724(3) 0.6125(2) 0.0395(8) Uani 1 1 d . . . . .
H17 H 0.115149 -0.081550 0.615448 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2819(4) 0.6393(3) 0.8283(2) 0.0392(8) Uani 1 1 d . . . . .
C32 C -0.0159(4) 0.2403(4) 0.6872(3) 0.0549(11) Uani 1 1 d . . . . .
H32A H 0.055711 0.240212 0.655204 0.082 Uiso 1 1 calc R U . . .
H32B H 0.013548 0.319014 0.720418 0.082 Uiso 1 1 calc R U . . .
H32C H -0.096075 0.225726 0.654914 0.082 Uiso 1 1 calc R U . . .
C2 C 0.2794(4) 0.5650(3) 0.6862(2) 0.0355(7) Uani 1 1 d . . . . .
H2 H 0.184584 0.535556 0.682232 0.043 Uiso 1 1 calc R U . . .
C30 C -0.0492(4) 0.1377(3) 0.7369(2) 0.0427(9) Uani 1 1 d . . . . .
H30 H -0.121958 0.139697 0.769211 0.051 Uiso 1 1 calc R U . . .
C23 C 0.1569(4) 0.6620(4) 0.9630(2) 0.0477(9) Uani 1 1 d . . . . .
H23 H 0.115483 0.669305 1.008516 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5587(4) 0.3226(4) 0.8479(3) 0.0516(10) Uani 1 1 d . . . . .
H33 H 0.624416 0.336555 0.887830 0.062 Uiso 1 1 calc R U . . .
C10 C 0.1324(4) 0.3257(4) 0.4070(2) 0.0508(10) Uani 1 1 d . . . . .
H10 H 0.090462 0.279145 0.358972 0.061 Uiso 1 1 calc R U . . .
C27 C 0.0327(4) 0.0592(4) 0.8748(3) 0.0492(10) Uani 1 1 d . . . . .
H27 H 0.101438 0.092036 0.919341 0.059 Uiso 1 1 calc R U . . .
C4 C 0.4959(4) 0.6779(4) 0.7617(3) 0.0479(9) Uani 1 1 d . . . . .
H4 H 0.546853 0.721057 0.808385 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3534(4) 0.6297(3) 0.7573(2) 0.0374(8) Uani 1 1 d . . . . .
C19 C 0.2309(6) -0.1488(4) 0.6704(3) 0.0675(13) Uani 1 1 d . . . . .
H19A H 0.161846 -0.231996 0.658636 0.101 Uiso 1 1 calc R U . . .
H19B H 0.224389 -0.112796 0.721998 0.101 Uiso 1 1 calc R U . . .
H19C H 0.319599 -0.149530 0.666716 0.101 Uiso 1 1 calc R U . . .
C14 C 0.4900(4) 0.1152(4) 0.6112(3) 0.0474(9) Uani 1 1 d . . . . .
H14 H 0.478145 0.068034 0.558962 0.057 Uiso 1 1 calc R U . . .
C22 C 0.2197(5) 0.7653(4) 0.9281(2) 0.0514(10) Uani 1 1 d . . . . .
H22 H 0.219397 0.840984 0.948916 0.062 Uiso 1 1 calc R U . . .
C8 C 0.2153(5) 0.5155(4) 0.4944(3) 0.0574(12) Uani 1 1 d . . . . .
H8 H 0.226844 0.597293 0.506627 0.069 Uiso 1 1 calc R U . . .
C21 C 0.2833(5) 0.7524(4) 0.8609(2) 0.0472(9) Uani 1 1 d . . . . .
H21 H 0.327823 0.821065 0.837248 0.057 Uiso 1 1 calc R U . . .
C31 C -0.1029(5) 0.0112(5) 0.6836(3) 0.0693(15) Uani 1 1 d . . . . .
H31A H -0.175456 0.004258 0.647643 0.104 Uiso 1 1 calc R U . . .
H31B H -0.136895 -0.053381 0.714313 0.104 Uiso 1 1 calc R U . . .
H31C H -0.030032 0.003820 0.655486 0.104 Uiso 1 1 calc R U . . .
C6 C 0.4887(4) 0.5920(4) 0.6275(3) 0.0493(10) Uani 1 1 d . . . . .
H6 H 0.534251 0.577087 0.585207 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1478(5) 0.4468(4) 0.4236(3) 0.0603(12) Uani 1 1 d . . . . .
H9 H 0.114071 0.481232 0.388554 0.072 Uiso 1 1 calc R U . . .
C16 C 0.5781(5) 0.2511(4) 0.6089(3) 0.0657(13) Uani 1 1 d . . . . .
H16A H 0.534334 0.280074 0.572981 0.099 Uiso 1 1 calc R U . . .
H16B H 0.666008 0.259991 0.592519 0.099 Uiso 1 1 calc R U . . .
H16C H 0.589552 0.298667 0.659611 0.099 Uiso 1 1 calc R U . . .
C5 C 0.5622(4) 0.6611(4) 0.6958(3) 0.0555(11) Uani 1 1 d . . . . .
H5 H 0.657238 0.697266 0.698265 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2174(6) -0.1276(4) 0.5297(3) 0.0689(14) Uani 1 1 d . . . . .
H18A H 0.305058 -0.130207 0.524859 0.103 Uiso 1 1 calc R U . . .
H18B H 0.205061 -0.077571 0.494679 0.103 Uiso 1 1 calc R U . . .
H18C H 0.146727 -0.210014 0.517302 0.103 Uiso 1 1 calc R U . . .
C37 C 0.4299(5) 0.1373(5) 0.8979(3) 0.0646(13) Uani 1 1 d . . . . .
H37 H 0.341364 0.066464 0.883826 0.078 Uiso 1 1 calc R U . . .
C38 C 0.4243(7) 0.1998(6) 0.9791(3) 0.0914(19) Uani 1 1 d . . . . .
H38A H 0.395186 0.139364 1.012976 0.137 Uiso 1 1 calc R U . . .
H38B H 0.360693 0.237253 0.977528 0.137 Uiso 1 1 calc R U . . .
H38C H 0.513455 0.262285 0.998128 0.137 Uiso 1 1 calc R U . . .
C34 C 0.7215(5) 0.5098(5) 0.8136(4) 0.0747(15) Uani 1 1 d . . . . .
H34 H 0.724950 0.559824 0.773450 0.090 Uiso 1 1 calc R U . . .
C28 C 0.0207(6) -0.0715(4) 0.8457(4) 0.0764(16) Uani 1 1 d . . . . .
H28A H -0.057377 -0.114482 0.808545 0.115 Uiso 1 1 calc R U . . .
H28B H 0.010220 -0.115348 0.888569 0.115 Uiso 1 1 calc R U . . .
H28C H 0.101890 -0.066853 0.821586 0.115 Uiso 1 1 calc R U . . .
C39 C 0.5385(6) 0.0866(5) 0.8949(4) 0.0835(18) Uani 1 1 d . . . . .
H39A H 0.626319 0.152692 0.912196 0.125 Uiso 1 1 calc R U . . .
H39B H 0.539960 0.049828 0.842585 0.125 Uiso 1 1 calc R U . . .
H39C H 0.517938 0.025241 0.927953 0.125 Uiso 1 1 calc R U . . .
C29 C -0.0997(6) 0.0558(6) 0.9069(4) 0.090(2) Uani 1 1 d . . . . .
H29A H -0.088218 0.138394 0.927182 0.135 Uiso 1 1 calc R U . . .
H29B H -0.121708 0.006728 0.947484 0.135 Uiso 1 1 calc R U . . .
H29C H -0.172573 0.020040 0.866092 0.135 Uiso 1 1 calc R U . . .
C15 C 0.5627(5) 0.0675(6) 0.6655(4) 0.090(2) Uani 1 1 d . . . . .
H15A H 0.565476 0.105908 0.718000 0.134 Uiso 1 1 calc R U . . .
H15B H 0.654356 0.087098 0.651522 0.134 Uiso 1 1 calc R U . . .
H15C H 0.514136 -0.020565 0.661191 0.134 Uiso 1 1 calc R U . . .
C35 C 0.7440(7) 0.5948(6) 0.8908(4) 0.112(3) Uani 1 1 d . . . . .
H35A H 0.743971 0.550604 0.932356 0.168 Uiso 1 1 calc R U . . .
H35B H 0.671951 0.622573 0.895027 0.168 Uiso 1 1 calc R U . . .
H35C H 0.830385 0.664821 0.893645 0.168 Uiso 1 1 calc R U . . .
C36 C 0.8352(6) 0.4680(7) 0.8011(5) 0.115(3) Uani 1 1 d . . . . .
H36A H 0.919727 0.538615 0.800013 0.173 Uiso 1 1 calc R U . . .
H36B H 0.815278 0.412491 0.752612 0.173 Uiso 1 1 calc R U . . .
H36C H 0.843234 0.426337 0.842534 0.173 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
La1 Ni2 2.5009(6) . ?
La1 P1 3.3641(10) . ?
La1 P2 3.3761(10) . ?
La1 N2 2.491(3) . ?
La1 N1 2.539(3) . ?
La1 N3 2.484(3) . ?
La1 C1 3.021(4) . ?
La1 C2 2.944(3) . ?
La1 C3 3.035(3) . ?
Ni2 P1 2.1812(10) . ?
Ni2 P2 2.1704(10) . ?
Ni2 N4 1.970(3) . ?
P1 C13 1.850(4) . ?
P1 C17 1.859(4) . ?
P1 C14 1.865(4) . ?
P2 C26 1.855(4) . ?
P2 C30 1.865(4) . ?
P2 C27 1.877(4) . ?
N2 C25 1.390(4) . ?
N2 C26 1.469(4) . ?
N1 C12 1.384(4) . ?
N1 C13 1.463(4) . ?
N4 C33 1.313(5) . ?
N4 C37 1.486(6) . ?
N3 C33 1.330(5) . ?
N3 C34 1.474(6) . ?
C25 C24 1.425(5) . ?
C25 C20 1.424(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.383(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C12 C11 1.419(5) . ?
C12 C7 1.426(5) . ?
C1 C7 1.490(5) . ?
C1 C2 1.404(5) . ?
C1 C6 1.401(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C10 1.375(6) . ?
C7 C8 1.386(5) . ?
C17 H17 0.9800 . ?
C17 C19 1.531(6) . ?
C17 C18 1.522(6) . ?
C20 C3 1.489(5) . ?
C20 C21 1.387(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C30 1.537(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.401(5) . ?
C30 H30 0.9800 . ?
C30 C31 1.538(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.385(6) . ?
C33 H33 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.380(6) . ?
C27 H27 0.9800 . ?
C27 C28 1.530(6) . ?
C27 C29 1.527(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.395(5) . ?
C4 C5 1.400(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C16 1.524(6) . ?
C14 C15 1.527(7) . ?
C22 H22 0.9300 . ?
C22 C21 1.392(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(6) . ?
C21 H21 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.372(6) . ?
C9 H9 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C5 H5 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C37 H37 0.9800 . ?
C37 C38 1.522(8) . ?
C37 C39 1.519(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C34 H34 0.9800 . ?
C34 C35 1.520(9) . ?
C34 C36 1.506(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
Ni2 La1 P1 40.40(2) . . ?
Ni2 La1 P2 39.967(18) . . ?
Ni2 La1 N1 89.17(6) . . ?
Ni2 La1 C1 146.93(8) . . ?
Ni2 La1 C2 145.37(8) . . ?
Ni2 La1 C3 150.08(7) . . ?
P1 La1 P2 70.19(2) . . ?
N2 La1 Ni2 89.59(7) . . ?
N2 La1 P1 123.50(7) . . ?
N2 La1 P2 53.46(7) . . ?
N2 La1 N1 123.22(10) . . ?
N2 La1 C1 97.48(10) . . ?
N2 La1 C2 70.52(10) . . ?
N2 La1 C3 60.51(9) . . ?
N1 La1 P1 53.63(6) . . ?
N1 La1 P2 95.70(7) . . ?
N1 La1 C1 59.99(9) . . ?
N1 La1 C2 79.45(9) . . ?
N1 La1 C3 105.70(9) . . ?
N3 La1 Ni2 82.04(8) . . ?
N3 La1 P1 91.46(8) . . ?
N3 La1 P2 108.75(9) . . ?
N3 La1 N2 108.65(11) . . ?
N3 La1 N1 127.29(11) . . ?
N3 La1 C1 125.03(11) . . ?
N3 La1 C2 130.52(11) . . ?
N3 La1 C3 107.27(11) . . ?
C1 La1 P1 113.16(7) . . ?
C1 La1 P2 125.48(8) . . ?
C1 La1 C3 47.61(10) . . ?
C2 La1 P1 131.70(7) . . ?
C2 La1 P2 108.33(7) . . ?
C2 La1 C1 27.18(9) . . ?
C2 La1 C3 27.04(10) . . ?
C3 La1 P1 158.73(7) . . ?
C3 La1 P2 111.45(7) . . ?
P1 Ni2 La1 91.60(3) . . ?
P2 Ni2 La1 92.29(3) . . ?
P2 Ni2 P1 125.88(4) . . ?
N4 Ni2 La1 90.66(11) . . ?
N4 Ni2 P1 119.07(11) . . ?
N4 Ni2 P2 114.84(11) . . ?
Ni2 P1 La1 48.00(2) . . ?
C13 P1 La1 76.72(11) . . ?
C13 P1 Ni2 114.65(12) . . ?
C13 P1 C17 100.97(17) . . ?
C13 P1 C14 100.63(19) . . ?
C17 P1 La1 151.82(12) . . ?
C17 P1 Ni2 112.44(13) . . ?
C17 P1 C14 104.24(17) . . ?
C14 P1 La1 103.77(13) . . ?
C14 P1 Ni2 121.34(15) . . ?
Ni2 P2 La1 47.75(2) . . ?
C26 P2 La1 75.30(11) . . ?
C26 P2 Ni2 112.82(12) . . ?
C26 P2 C30 100.25(17) . . ?
C26 P2 C27 99.46(18) . . ?
C30 P2 La1 104.78(13) . . ?
C30 P2 Ni2 123.27(13) . . ?
C30 P2 C27 104.3(2) . . ?
C27 P2 La1 150.91(15) . . ?
C27 P2 Ni2 113.47(14) . . ?
C25 N2 La1 129.7(2) . . ?
C25 N2 C26 113.0(3) . . ?
C26 N2 La1 116.7(2) . . ?
C12 N1 La1 130.0(2) . . ?
C12 N1 C13 112.6(3) . . ?
C13 N1 La1 116.3(2) . . ?
C33 N4 Ni2 127.1(3) . . ?
C33 N4 C37 117.5(4) . . ?
C37 N4 Ni2 115.5(3) . . ?
C33 N3 La1 110.0(3) . . ?
C33 N3 C34 116.7(4) . . ?
C34 N3 La1 131.7(3) . . ?
N2 C25 C24 125.0(3) . . ?
N2 C25 C20 119.7(3) . . ?
C20 C25 C24 115.3(3) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 C25 121.9(4) . . ?
C23 C24 H24 119.0 . . ?
P2 C26 H26A 109.3 . . ?
P2 C26 H26B 109.3 . . ?
N2 C26 P2 111.4(2) . . ?
N2 C26 H26A 109.3 . . ?
N2 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
N1 C12 C11 125.4(3) . . ?
N1 C12 C7 119.0(3) . . ?
C11 C12 C7 115.6(3) . . ?
C7 C1 La1 109.5(2) . . ?
C2 C1 La1 73.3(2) . . ?
C2 C1 C7 121.2(3) . . ?
C6 C1 La1 83.9(2) . . ?
C6 C1 C7 120.3(3) . . ?
C6 C1 C2 118.5(4) . . ?
P1 C13 H13A 109.1 . . ?
P1 C13 H13B 109.1 . . ?
N1 C13 P1 112.5(3) . . ?
N1 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C7 C1 118.4(3) . . ?
C8 C7 C12 120.9(4) . . ?
C8 C7 C1 120.6(3) . . ?
P1 C17 H17 105.6 . . ?
C19 C17 P1 112.0(3) . . ?
C19 C17 H17 105.6 . . ?
C18 C17 P1 116.0(3) . . ?
C18 C17 H17 105.6 . . ?
C18 C17 C19 111.1(4) . . ?
C25 C20 C3 118.4(3) . . ?
C21 C20 C25 121.7(3) . . ?
C21 C20 C3 119.9(3) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
La1 C2 H2 111.2 . . ?
C1 C2 La1 79.5(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 La1 80.1(2) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.3 . . ?
P2 C30 H30 108.1 . . ?
C32 C30 P2 110.7(3) . . ?
C32 C30 H30 108.1 . . ?
C32 C30 C31 109.4(4) . . ?
C31 C30 P2 112.2(3) . . ?
C31 C30 H30 108.1 . . ?
C24 C23 H23 119.2 . . ?
C24 C23 C22 121.6(4) . . ?
C22 C23 H23 119.2 . . ?
N4 C33 N3 123.7(4) . . ?
N4 C33 H33 118.2 . . ?
N3 C33 H33 118.2 . . ?
C11 C10 H10 119.0 . . ?
C11 C10 C9 121.9(4) . . ?
C9 C10 H10 119.0 . . ?
P2 C27 H27 105.6 . . ?
C28 C27 P2 112.2(3) . . ?
C28 C27 H27 105.6 . . ?
C29 C27 P2 115.9(3) . . ?
C29 C27 H27 105.6 . . ?
C29 C27 C28 111.0(4) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C20 C3 La1 108.6(2) . . ?
C2 C3 La1 72.88(19) . . ?
C2 C3 C20 120.8(3) . . ?
C4 C3 La1 84.7(2) . . ?
C4 C3 C20 120.3(4) . . ?
C4 C3 C2 118.8(3) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C14 H14 108.5 . . ?
C16 C14 P1 110.1(3) . . ?
C16 C14 H14 108.5 . . ?
C16 C14 C15 109.5(4) . . ?
C15 C14 P1 111.6(3) . . ?
C15 C14 H14 108.5 . . ?
C23 C22 H22 121.0 . . ?
C23 C22 C21 118.0(4) . . ?
C21 C22 H22 121.0 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 H6 119.7 . . ?
C10 C9 C8 117.8(4) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C37 H37 107.0 . . ?
N4 C37 C38 111.2(5) . . ?
N4 C37 C39 112.2(4) . . ?
C38 C37 H37 107.0 . . ?
C39 C37 H37 107.0 . . ?
C39 C37 C38 112.2(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C34 H34 106.0 . . ?
N3 C34 C35 112.5(5) . . ?
N3 C34 C36 113.2(5) . . ?
C35 C34 H34 106.0 . . ?
C36 C34 H34 106.0 . . ?
C36 C34 C35 112.4(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
La1 P1 C13 N1 7.2(2) . . . . ?
La1 P1 C17 C19 -93.7(4) . . . . ?
La1 P1 C17 C18 137.3(3) . . . . ?
La1 P1 C14 C16 -20.3(4) . . . . ?
La1 P1 C14 C15 101.5(4) . . . . ?
La1 P2 C26 N2 13.6(2) . . . . ?
La1 P2 C30 C32 -14.6(3) . . . . ?
La1 P2 C30 C31 107.9(3) . . . . ?
La1 P2 C27 C28 -94.7(4) . . . . ?
La1 P2 C27 C29 136.3(4) . . . . ?
La1 N2 C25 C24 -161.2(3) . . . . ?
La1 N2 C25 C20 18.4(5) . . . . ?
La1 N2 C26 P2 -20.1(3) . . . . ?
La1 N1 C12 C11 -167.0(3) . . . . ?
La1 N1 C12 C7 12.4(5) . . . . ?
La1 N1 C13 P1 -10.5(3) . . . . ?
La1 N3 C33 N4 18.3(5) . . . . ?
La1 N3 C34 C35 96.2(5) . . . . ?
La1 N3 C34 C36 -135.2(5) . . . . ?
La1 C1 C7 C12 -14.9(4) . . . . ?
La1 C1 C7 C8 165.6(3) . . . . ?
La1 C1 C2 C3 71.4(3) . . . . ?
La1 C1 C6 C5 -69.0(4) . . . . ?
La1 C2 C3 C20 -101.8(3) . . . . ?
La1 C2 C3 C4 73.7(3) . . . . ?
Ni2 P1 C13 N1 37.4(3) . . . . ?
Ni2 P1 C17 C19 -53.4(3) . . . . ?
Ni2 P1 C17 C18 177.7(3) . . . . ?
Ni2 P1 C14 C16 -69.2(4) . . . . ?
Ni2 P1 C14 C15 52.6(4) . . . . ?
Ni2 P2 C26 N2 43.7(3) . . . . ?
Ni2 P2 C30 C32 -63.4(3) . . . . ?
Ni2 P2 C30 C31 59.1(4) . . . . ?
Ni2 P2 C27 C28 -51.4(4) . . . . ?
Ni2 P2 C27 C29 179.7(4) . . . . ?
Ni2 N4 C33 N3 1.9(7) . . . . ?
Ni2 N4 C37 C38 -116.2(4) . . . . ?
Ni2 N4 C37 C39 117.2(4) . . . . ?
N2 C25 C24 C23 -179.9(4) . . . . ?
N2 C25 C20 C3 -1.8(5) . . . . ?
N2 C25 C20 C21 -180.0(4) . . . . ?
N1 C12 C11 C10 177.6(4) . . . . ?
N1 C12 C7 C1 5.1(5) . . . . ?
N1 C12 C7 C8 -175.4(4) . . . . ?
C25 N2 C26 P2 167.8(3) . . . . ?
C25 C24 C23 C22 0.3(6) . . . . ?
C25 C20 C3 La1 -9.9(4) . . . . ?
C25 C20 C3 C2 70.8(5) . . . . ?
C25 C20 C3 C4 -104.7(4) . . . . ?
C25 C20 C21 C22 -0.6(6) . . . . ?
C24 C25 C20 C3 177.8(3) . . . . ?
C24 C25 C20 C21 -0.3(6) . . . . ?
C24 C23 C22 C21 -1.3(7) . . . . ?
C26 P2 C30 C32 62.8(3) . . . . ?
C26 P2 C30 C31 -174.7(3) . . . . ?
C26 P2 C27 C28 -171.5(4) . . . . ?
C26 P2 C27 C29 59.6(4) . . . . ?
C26 N2 C25 C24 9.6(5) . . . . ?
C26 N2 C25 C20 -170.8(3) . . . . ?
C12 N1 C13 P1 -179.9(2) . . . . ?
C12 C11 C10 C9 -1.4(7) . . . . ?
C12 C7 C8 C9 -3.2(7) . . . . ?
C1 C7 C8 C9 176.3(4) . . . . ?
C1 C2 C3 La1 -71.1(3) . . . . ?
C1 C2 C3 C20 -173.0(3) . . . . ?
C1 C2 C3 C4 2.6(5) . . . . ?
C1 C6 C5 C4 4.4(7) . . . . ?
C13 P1 C17 C19 -176.0(3) . . . . ?
C13 P1 C17 C18 55.0(4) . . . . ?
C13 P1 C14 C16 58.5(4) . . . . ?
C13 P1 C14 C15 -179.7(4) . . . . ?
C13 N1 C12 C11 0.7(5) . . . . ?
C13 N1 C12 C7 -180.0(3) . . . . ?
C11 C12 C7 C1 -175.5(3) . . . . ?
C11 C12 C7 C8 4.0(5) . . . . ?
C11 C10 C9 C8 2.4(7) . . . . ?
C7 C12 C11 C10 -1.8(5) . . . . ?
C7 C1 C2 La1 103.1(3) . . . . ?
C7 C1 C2 C3 174.6(3) . . . . ?
C7 C1 C6 C5 -178.1(4) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C17 P1 C13 N1 158.5(3) . . . . ?
C17 P1 C14 C16 162.8(3) . . . . ?
C17 P1 C14 C15 -75.4(4) . . . . ?
C20 C25 C24 C23 0.5(6) . . . . ?
C2 C1 C7 C12 -96.8(4) . . . . ?
C2 C1 C7 C8 83.7(5) . . . . ?
C2 C1 C6 C5 -1.7(6) . . . . ?
C30 P2 C26 N2 -89.2(3) . . . . ?
C30 P2 C27 C28 85.3(4) . . . . ?
C30 P2 C27 C29 -43.6(4) . . . . ?
C23 C22 C21 C20 1.4(7) . . . . ?
C33 N4 C37 C38 64.1(6) . . . . ?
C33 N4 C37 C39 -62.5(6) . . . . ?
C33 N3 C34 C35 -67.5(6) . . . . ?
C33 N3 C34 C36 61.2(7) . . . . ?
C27 P2 C26 N2 164.3(3) . . . . ?
C27 P2 C30 C32 165.4(3) . . . . ?
C27 P2 C30 C31 -72.1(4) . . . . ?
C3 C20 C21 C22 -178.8(4) . . . . ?
C3 C4 C5 C6 -3.5(7) . . . . ?
C14 P1 C13 N1 -94.5(3) . . . . ?
C14 P1 C17 C19 79.9(3) . . . . ?
C14 P1 C17 C18 -49.0(4) . . . . ?
C21 C20 C3 La1 168.3(3) . . . . ?
C21 C20 C3 C2 -111.0(4) . . . . ?
C21 C20 C3 C4 73.5(5) . . . . ?
C6 C1 C7 C12 79.5(4) . . . . ?
C6 C1 C7 C8 -100.0(5) . . . . ?
C6 C1 C2 La1 -73.3(3) . . . . ?
C6 C1 C2 C3 -1.8(5) . . . . ?
C5 C4 C3 La1 67.2(4) . . . . ?
C5 C4 C3 C20 175.6(4) . . . . ?
C5 C4 C3 C2 0.0(6) . . . . ?
C37 N4 C33 N3 -178.4(4) . . . . ?
C34 N3 C33 N4 -174.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_231127c
_database_code_depnum_ccdc_archive 'CCDC 2484843'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2025-09-03 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H88 I2 La2 N4 P4, 2(C6 H6)'
_chemical_formula_sum            'C76 H100 I2 La2 N4 P4'
_chemical_formula_weight         1725.09
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2900(15)
_cell_length_b                   11.7435(17)
_cell_length_c                   16.775(2)
_cell_angle_alpha                77.377(2)
_cell_angle_beta                 84.430(2)
_cell_angle_gamma                84.471(2)
_cell_volume                     1962.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      22.675
_cell_measurement_theta_min      2.382
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    1.983
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1111 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.5799.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_mounting_method   
'Crystals were removed from the crystallisation vial and immediately coated with polybutenes oil (CAS: 9003-29-6) on a glass slide. A suitable single crystal coated with polybutenes oil as less as possible was sealed in capillary tube filled with argon. The capillary tube with single crystal was mounted on copper pin with solid paraffin.'
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.1136
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14147
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.846
_diffrn_reflns_theta_max         24.846
_diffrn_reflns_theta_min         1.248
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3979
_reflns_number_total             6756
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         6756
_refine_ls_number_restraints     569
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      0.980
_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)+(0.0200P)²+3.1500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C34 = C34-C33 = C38-C33 = C38-C37 = C37-C36 = C36-C35
 1.39 with sigma of 0.01
 C33-C35 \\sim C34-C36 \\sim C35-C37 \\sim C36-C38 \\sim C37-C33 \\sim C38-C34
 with sigma of 0.02
3. Restrained planarity
 C33, C34, C35, C36, C37, C38
 with sigma of 0.1
 C37A, C33A, C34A, C38A, C35A, C36A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
P1 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C14A \\sim
C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
P2 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C27A \\sim
C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C33A \\sim C34A
\\sim C35A \\sim C36A \\sim C37A \\sim C38A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
5. Same fragment restrains
{P1, C14A, C15A, C16A, C17A, C18A, C19A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P1, C14, C15, C16, C17, C18, C19}
{P2, C27A, C28A, C29A, C30A, C31A, C32A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P2, C27, C28, C29, C30, C31, C32}
{C33A, C34A, C35A, C36A, C37A, C38A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C33, C34, C35, C36, C37, C38}
6. Others
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31D)=
 Sof(H31E)=Sof(H31F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(2)
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(2)
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=
 Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=1-FVAR(3)
 Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C27(H27), C30(H30), C14A(H14A), C17A(H17A), C27A(H27A),
 C30A(H30A)
7.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C26(H26A,H26B)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C21(H21),
 C22(H22), C23(H23), C24(H24), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C37A(H37A),
 C38A(H38A)
7.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C18A(H18D,H18E,H18F),
 C19A(H19D,H19E,H19F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F), C31A(H31D,
 H31E,H31F), C32A(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
La1 La 0.46558(4) 0.45784(4) 0.35375(3) 0.03942(15) Uani 1 1 d . . . . .
I1 I 0.34662(5) 0.41301(6) 0.54714(4) 0.0642(2) Uani 1 1 d . . . . .
P1 P 0.6600(2) 0.5998(2) 0.21788(15) 0.0541(6) Uani 1 1 d D U . . .
C14 C 0.7742(13) 0.7135(11) 0.2227(11) 0.064(3) Uani 0.625(14) 1 d D U P A 1
H14 H 0.803697 0.690242 0.278173 0.076 Uiso 0.625(14) 1 calc R U P A 1
C15 C 0.6989(16) 0.8305(12) 0.2214(12) 0.089(5) Uani 0.625(14) 1 d D U P A 1
H15A H 0.660503 0.857013 0.169998 0.134 Uiso 0.625(14) 1 calc R U P A 1
H15B H 0.757205 0.886206 0.228095 0.134 Uiso 0.625(14) 1 calc R U P A 1
H15C H 0.630977 0.822754 0.265287 0.134 Uiso 0.625(14) 1 calc R U P A 1
C16 C 0.8975(14) 0.7124(17) 0.1682(11) 0.071(5) Uani 0.625(14) 1 d D U P A 1
H16A H 0.946951 0.638443 0.183382 0.107 Uiso 0.625(14) 1 calc R U P A 1
H16B H 0.948376 0.774141 0.173801 0.107 Uiso 0.625(14) 1 calc R U P A 1
H16C H 0.876444 0.723859 0.112350 0.107 Uiso 0.625(14) 1 calc R U P A 1
C17 C 0.664(2) 0.5939(15) 0.1076(8) 0.062(3) Uani 0.625(14) 1 d D U P A 1
H17 H 0.756327 0.588895 0.086123 0.074 Uiso 0.625(14) 1 calc R U P A 1
C18 C 0.604(3) 0.4844(15) 0.0980(11) 0.068(5) Uani 0.625(14) 1 d D U P A 1
H18A H 0.660126 0.416396 0.118191 0.102 Uiso 0.625(14) 1 calc R U P A 1
H18B H 0.592889 0.489112 0.041098 0.102 Uiso 0.625(14) 1 calc R U P A 1
H18C H 0.519850 0.479057 0.128534 0.102 Uiso 0.625(14) 1 calc R U P A 1
C19 C 0.596(2) 0.7038(16) 0.0577(11) 0.085(5) Uani 0.625(14) 1 d D U P A 1
H19A H 0.503696 0.705457 0.073027 0.127 Uiso 0.625(14) 1 calc R U P A 1
H19B H 0.611381 0.703257 0.000438 0.127 Uiso 0.625(14) 1 calc R U P A 1
H19C H 0.630253 0.771772 0.068371 0.127 Uiso 0.625(14) 1 calc R U P A 1
P2 P 0.2895(2) 0.6933(2) 0.33621(15) 0.0574(7) Uani 1 1 d D U . . .
C27 C 0.1206(19) 0.721(3) 0.3819(17) 0.066(4) Uani 0.36(2) 1 d D U P B 1
H27 H 0.073120 0.782015 0.343082 0.079 Uiso 0.36(2) 1 calc R U P B 1
C28 C 0.055(3) 0.609(3) 0.395(2) 0.076(6) Uani 0.36(2) 1 d D U P B 1
H28A H 0.022122 0.601898 0.344719 0.113 Uiso 0.36(2) 1 calc R U P B 1
H28B H -0.016995 0.608993 0.436280 0.113 Uiso 0.36(2) 1 calc R U P B 1
H28C H 0.116596 0.543750 0.412667 0.113 Uiso 0.36(2) 1 calc R U P B 1
C29 C 0.130(3) 0.766(3) 0.4613(18) 0.079(7) Uani 0.36(2) 1 d D U P B 1
H29A H 0.160885 0.702296 0.503216 0.119 Uiso 0.36(2) 1 calc R U P B 1
H29B H 0.045365 0.797142 0.479202 0.119 Uiso 0.36(2) 1 calc R U P B 1
H29C H 0.190300 0.826181 0.450679 0.119 Uiso 0.36(2) 1 calc R U P B 1
C30 C 0.354(3) 0.8372(17) 0.2895(17) 0.076(4) Uani 0.36(2) 1 d D U P B 1
H30 H 0.426777 0.817152 0.251398 0.091 Uiso 0.36(2) 1 calc R U P B 1
C31 C 0.269(3) 0.928(2) 0.234(2) 0.091(7) Uani 0.36(2) 1 d D U P B 1
H31A H 0.242731 0.895548 0.191357 0.136 Uiso 0.36(2) 1 calc R U P B 1
H31B H 0.316915 0.995343 0.211129 0.136 Uiso 0.36(2) 1 calc R U P B 1
H31C H 0.191960 0.951892 0.266230 0.136 Uiso 0.36(2) 1 calc R U P B 1
C32 C 0.419(3) 0.891(3) 0.345(2) 0.094(7) Uani 0.36(2) 1 d D U P B 1
H32A H 0.376501 0.871341 0.399486 0.141 Uiso 0.36(2) 1 calc R U P B 1
H32B H 0.413314 0.974272 0.326418 0.141 Uiso 0.36(2) 1 calc R U P B 1
H32C H 0.509390 0.861624 0.346259 0.141 Uiso 0.36(2) 1 calc R U P B 1
N1 N 0.6782(5) 0.3785(6) 0.3030(4) 0.0454(17) Uani 1 1 d . . . . .
N2 N 0.3081(5) 0.5264(5) 0.2505(4) 0.0443(17) Uani 1 1 d . . . . .
C1 C 0.5136(7) 0.1959(6) 0.3552(5) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.4490(7) 0.2495(7) 0.2847(5) 0.049(2) Uani 1 1 d . . . . .
H2 H 0.497584 0.262858 0.234257 0.059 Uiso 1 1 calc R U . . .
C3 C 0.3164(7) 0.2831(7) 0.2873(5) 0.046(2) Uani 1 1 d . . . . .
C4 C 0.2443(8) 0.2570(7) 0.3630(5) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.155013 0.278842 0.366605 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3027(8) 0.1998(7) 0.4320(5) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.252873 0.179996 0.481585 0.069 Uiso 1 1 calc R U . . .
C6 C 0.4371(8) 0.1716(7) 0.4273(5) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.476409 0.134973 0.474909 0.063 Uiso 1 1 calc R U . . .
C7 C 0.6586(8) 0.1732(8) 0.3500(5) 0.053(2) Uani 1 1 d . . . . .
C8 C 0.7133(9) 0.0594(8) 0.3747(6) 0.075(3) Uani 1 1 d . . . . .
H8 H 0.658972 -0.001212 0.394201 0.090 Uiso 1 1 calc R U . . .
C9 C 0.8479(10) 0.0356(9) 0.3705(7) 0.098(4) Uani 1 1 d . . . . .
H9 H 0.884346 -0.040500 0.387423 0.118 Uiso 1 1 calc R U . . .
C10 C 0.9266(9) 0.1256(10) 0.3409(7) 0.088(3) Uani 1 1 d . . . . .
H10 H 1.017043 0.109797 0.336567 0.106 Uiso 1 1 calc R U . . .
C11 C 0.8742(7) 0.2384(8) 0.3177(6) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.930119 0.297735 0.297975 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7372(7) 0.2674(8) 0.3227(5) 0.050(2) Uani 1 1 d . . . . .
C13 C 0.7654(7) 0.4702(7) 0.2598(5) 0.052(2) Uani 1 1 d . . . . .
H13A H 0.820010 0.443322 0.216093 0.062 Uiso 1 1 calc R U . . .
H13B H 0.821731 0.488495 0.297705 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2524(7) 0.3501(8) 0.2127(5) 0.047(2) Uani 1 1 d . . . . .
C21 C 0.1917(8) 0.2937(8) 0.1637(6) 0.065(3) Uani 1 1 d . . . . .
H21 H 0.188573 0.212846 0.177097 0.078 Uiso 1 1 calc R U . . .
C22 C 0.1355(8) 0.3592(10) 0.0942(6) 0.070(3) Uani 1 1 d . . . . .
H22 H 0.094661 0.322173 0.060926 0.084 Uiso 1 1 calc R U . . .
C23 C 0.1405(8) 0.4779(9) 0.0752(5) 0.066(3) Uani 1 1 d . . . . .
H23 H 0.103793 0.521234 0.028331 0.079 Uiso 1 1 calc R U . . .
C24 C 0.1990(7) 0.5343(8) 0.1242(5) 0.055(2) Uani 1 1 d . . . . .
H24 H 0.202197 0.615111 0.109339 0.066 Uiso 1 1 calc R U . . .
C25 C 0.2541(7) 0.4726(8) 0.1963(5) 0.045(2) Uani 1 1 d . . . . .
C26 C 0.2759(7) 0.6531(7) 0.2378(5) 0.049(2) Uani 1 1 d . . . . .
H26A H 0.187624 0.672981 0.220845 0.059 Uiso 1 1 calc R U . . .
H26B H 0.336302 0.694274 0.195850 0.059 Uiso 1 1 calc R U . . .
C33 C 0.673(3) 1.126(3) 0.065(3) 0.217(7) Uani 0.460(17) 1 d D U P C 1
H33 H 0.583555 1.146733 0.068246 0.261 Uiso 0.460(17) 1 calc R U P C 1
C34 C 0.751(4) 1.150(3) 0.1206(19) 0.217(7) Uani 0.460(17) 1 d D U P C 1
H34 H 0.713759 1.183176 0.163807 0.260 Uiso 0.460(17) 1 calc R U P C 1
C35 C 0.886(4) 1.125(3) 0.112(2) 0.214(7) Uani 0.460(17) 1 d D U P C 1
H35 H 0.938622 1.140492 0.150247 0.257 Uiso 0.460(17) 1 calc R U P C 1
C36 C 0.942(3) 1.075(3) 0.048(3) 0.218(7) Uani 0.460(17) 1 d D U P C 1
H36 H 1.032362 1.056794 0.043119 0.261 Uiso 0.460(17) 1 calc R U P C 1
C37 C 0.864(4) 1.054(3) -0.010(2) 0.219(7) Uani 0.460(17) 1 d D U P C 1
H37 H 0.902586 1.028916 -0.056103 0.263 Uiso 0.460(17) 1 calc R U P C 1
C38 C 0.729(4) 1.071(4) 0.002(3) 0.220(7) Uani 0.460(17) 1 d D U P C 1
H38 H 0.676139 1.045697 -0.030822 0.264 Uiso 0.460(17) 1 calc R U P C 1
C33A C 0.670(4) 1.076(3) -0.002(2) 0.222(7) Uani 0.540(17) 1 d D U P C 2
H33A H 0.636843 1.054193 -0.045333 0.266 Uiso 0.540(17) 1 calc R U P C 2
C34A C 0.600(3) 1.062(3) 0.073(3) 0.219(7) Uani 0.540(17) 1 d D U P C 2
H34A H 0.518533 1.031916 0.081792 0.263 Uiso 0.540(17) 1 calc R U P C 2
C35A C 0.658(4) 1.097(3) 0.1335(19) 0.216(7) Uani 0.540(17) 1 d D U P C 2
H35A H 0.611098 1.092928 0.184031 0.259 Uiso 0.540(17) 1 calc R U P C 2
C36A C 0.785(4) 1.138(3) 0.124(2) 0.216(7) Uani 0.540(17) 1 d D U P C 2
H36A H 0.821482 1.153144 0.168839 0.259 Uiso 0.540(17) 1 calc R U P C 2
C37A C 0.853(3) 1.155(3) 0.047(2) 0.217(7) Uani 0.540(17) 1 d D U P C 2
H37A H 0.934415 1.186985 0.037198 0.260 Uiso 0.540(17) 1 calc R U P C 2
C38A C 0.793(4) 1.123(3) -0.013(2) 0.218(7) Uani 0.540(17) 1 d D U P C 2
H38A H 0.836097 1.132170 -0.065214 0.262 Uiso 0.540(17) 1 calc R U P C 2
C14A C 0.751(2) 0.7359(19) 0.1922(14) 0.065(4) Uani 0.375(14) 1 d D U P A 2
H14A H 0.691235 0.795682 0.161169 0.078 Uiso 0.375(14) 1 calc R U P A 2
C15A C 0.765(3) 0.778(2) 0.2689(14) 0.073(6) Uani 0.375(14) 1 d D U P A 2
H15D H 0.812114 0.717685 0.306223 0.110 Uiso 0.375(14) 1 calc R U P A 2
H15E H 0.680111 0.795673 0.294109 0.110 Uiso 0.375(14) 1 calc R U P A 2
H15F H 0.812755 0.846787 0.255619 0.110 Uiso 0.375(14) 1 calc R U P A 2
C16A C 0.874(3) 0.736(3) 0.1389(17) 0.075(7) Uani 0.375(14) 1 d D U P A 2
H16D H 0.938949 0.771452 0.161069 0.112 Uiso 0.375(14) 1 calc R U P A 2
H16E H 0.858585 0.780463 0.084884 0.112 Uiso 0.375(14) 1 calc R U P A 2
H16F H 0.904899 0.657387 0.136065 0.112 Uiso 0.375(14) 1 calc R U P A 2
C17A C 0.651(3) 0.570(2) 0.1128(11) 0.060(4) Uani 0.375(14) 1 d D U P A 2
H17A H 0.739437 0.576002 0.085043 0.073 Uiso 0.375(14) 1 calc R U P A 2
C18A C 0.615(5) 0.447(2) 0.116(2) 0.064(6) Uani 0.375(14) 1 d D U P A 2
H18D H 0.664702 0.392145 0.155068 0.095 Uiso 0.375(14) 1 calc R U P A 2
H18E H 0.632800 0.428295 0.063016 0.095 Uiso 0.375(14) 1 calc R U P A 2
H18F H 0.522912 0.441841 0.132624 0.095 Uiso 0.375(14) 1 calc R U P A 2
C19A C 0.561(3) 0.663(3) 0.0620(17) 0.072(6) Uani 0.375(14) 1 d D U P A 2
H19D H 0.471824 0.653661 0.083537 0.107 Uiso 0.375(14) 1 calc R U P A 2
H19E H 0.570285 0.654121 0.006073 0.107 Uiso 0.375(14) 1 calc R U P A 2
H19F H 0.584045 0.739257 0.064372 0.107 Uiso 0.375(14) 1 calc R U P A 2
C27A C 0.1139(12) 0.6800(15) 0.3792(10) 0.063(3) Uani 0.64(2) 1 d D U P B 2
H27A H 0.060229 0.736475 0.341435 0.076 Uiso 0.64(2) 1 calc R U P B 2
C28A C 0.0686(13) 0.5606(16) 0.3813(11) 0.066(5) Uani 0.64(2) 1 d D U P B 2
H28D H 0.110334 0.503695 0.423124 0.099 Uiso 0.64(2) 1 calc R U P B 2
H28E H 0.091219 0.540124 0.329120 0.099 Uiso 0.64(2) 1 calc R U P B 2
H28F H -0.024697 0.562314 0.393136 0.099 Uiso 0.64(2) 1 calc R U P B 2
C29A C 0.0869(17) 0.7131(18) 0.4638(10) 0.077(5) Uani 0.64(2) 1 d D U P B 2
H29D H -0.002696 0.701828 0.483468 0.116 Uiso 0.64(2) 1 calc R U P B 2
H29E H 0.102934 0.793596 0.458775 0.116 Uiso 0.64(2) 1 calc R U P B 2
H29F H 0.143638 0.664292 0.501684 0.116 Uiso 0.64(2) 1 calc R U P B 2
C30A C 0.3163(17) 0.8500(10) 0.3105(11) 0.076(3) Uani 0.64(2) 1 d D U P B 2
H30A H 0.393577 0.856042 0.271183 0.091 Uiso 0.64(2) 1 calc R U P B 2
C31A C 0.209(2) 0.9284(14) 0.2648(12) 0.098(5) Uani 0.64(2) 1 d D U P B 2
H31D H 0.130778 0.930278 0.300721 0.148 Uiso 0.64(2) 1 calc R U P B 2
H31E H 0.191874 0.898123 0.218420 0.148 Uiso 0.64(2) 1 calc R U P B 2
H31F H 0.236922 1.006123 0.246329 0.148 Uiso 0.64(2) 1 calc R U P B 2
C32A C 0.354(2) 0.8958(15) 0.3797(13) 0.106(5) Uani 0.64(2) 1 d D U P B 2
H32D H 0.402560 0.963518 0.358760 0.159 Uiso 0.64(2) 1 calc R U P B 2
H32E H 0.408114 0.836652 0.413281 0.159 Uiso 0.64(2) 1 calc R U P B 2
H32F H 0.277128 0.916935 0.411818 0.159 Uiso 0.64(2) 1 calc R U P B 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
La1 I1 3.3300(8) 2_666 ?
La1 I1 3.3025(8) . ?
La1 P1 3.174(2) . ?
La1 P2 3.131(2) . ?
La1 N1 2.444(6) . ?
La1 N2 2.441(6) . ?
La1 C1 3.064(7) . ?
La1 C2 2.952(7) . ?
La1 C3 3.122(7) . ?
P1 C14 1.881(12) . ?
P1 C17 1.863(12) . ?
P1 C13 1.830(8) . ?
P1 C14A 1.877(15) . ?
P1 C17A 1.884(15) . ?
C14 H14 0.9800 . ?
C14 C15 1.508(16) . ?
C14 C16 1.490(14) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.527(14) . ?
C17 C19 1.525(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
P2 C27 1.860(16) . ?
P2 C30 1.857(16) . ?
P2 C26 1.834(7) . ?
P2 C27A 1.887(11) . ?
P2 C30A 1.837(12) . ?
C27 H27 0.9800 . ?
C27 C28 1.508(19) . ?
C27 C29 1.549(19) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9800 . ?
C30 C31 1.523(18) . ?
C30 C32 1.475(19) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N1 C12 1.370(9) . ?
N1 C13 1.487(9) . ?
N2 C25 1.396(9) . ?
N2 C26 1.466(8) . ?
C1 C2 1.408(10) . ?
C1 C6 1.369(10) . ?
C1 C7 1.488(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(9) . ?
C3 C4 1.395(10) . ?
C3 C20 1.500(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(10) . ?
C7 C12 1.402(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.417(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C20 C21 1.386(10) . ?
C20 C25 1.406(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.408(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C34 1.386(9) . ?
C33 C38 1.393(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.391(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(9) . ?
C38 H38 0.9300 . ?
C33A H33A 0.9300 . ?
C33A C34A 1.37(2) . ?
C33A C38A 1.399(19) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.383(19) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.411(19) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.40(2) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.38(2) . ?
C38A H38A 0.9300 . ?
C14A H14A 0.9800 . ?
C14A C15A 1.500(19) . ?
C14A C16A 1.479(17) . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17A 0.9800 . ?
C17A C18A 1.517(17) . ?
C17A C19A 1.528(18) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C27A H27A 0.9800 . ?
C27A C28A 1.511(14) . ?
C27A C29A 1.544(15) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A H30A 0.9800 . ?
C30A C31A 1.521(14) . ?
C30A C32A 1.480(15) . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?

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
I1 La1 I1 72.823(19) . 2_666 ?
P1 La1 I1 73.78(5) . 2_666 ?
P1 La1 I1 145.85(5) . . ?
P2 La1 I1 84.42(4) . 2_666 ?
P2 La1 I1 84.27(5) . . ?
P2 La1 P1 85.64(6) . . ?
N1 La1 I1 82.11(14) . 2_666 ?
N1 La1 I1 125.81(15) . . ?
N1 La1 P1 55.08(16) . . ?
N1 La1 P2 140.62(16) . . ?
N1 La1 C1 59.8(2) . . ?
N1 La1 C2 66.7(2) . . ?
N1 La1 C3 92.2(2) . . ?
N2 La1 I1 134.99(14) . 2_666 ?
N2 La1 I1 116.57(14) . . ?
N2 La1 P1 83.10(15) . . ?
N2 La1 P2 55.29(14) . . ?
N2 La1 N1 115.2(2) . . ?
N2 La1 C1 103.3(2) . . ?
N2 La1 C2 77.0(2) . . ?
N2 La1 C3 58.5(2) . . ?
C1 La1 I1 120.63(14) . 2_666 ?
C1 La1 I1 93.40(16) . . ?
C1 La1 P1 109.66(15) . . ?
C1 La1 P2 153.02(14) . . ?
C1 La1 C3 46.7(2) . . ?
C2 La1 I1 144.11(15) . 2_666 ?
C2 La1 I1 110.92(16) . . ?
C2 La1 P1 100.25(16) . . ?
C2 La1 P2 131.05(16) . . ?
C2 La1 C1 26.99(19) . . ?
C2 La1 C3 26.13(18) . . ?
C3 La1 I1 101.26(15) . . ?
C3 La1 I1 166.50(15) . 2_666 ?
C3 La1 P1 112.90(16) . . ?
C3 La1 P2 107.36(15) . . ?
La1 I1 La1 107.177(19) . 2_666 ?
C14 P1 La1 131.5(5) . . ?
C17 P1 La1 122.5(6) . . ?
C17 P1 C14 105.6(7) . . ?
C13 P1 La1 78.3(2) . . ?
C13 P1 C14 97.8(5) . . ?
C13 P1 C17 102.7(6) . . ?
C13 P1 C14A 112.0(10) . . ?
C13 P1 C17A 98.1(9) . . ?
C14A P1 La1 142.6(7) . . ?
C14A P1 C17A 101.0(10) . . ?
C17A P1 La1 113.5(9) . . ?
P1 C14 H14 104.1 . . ?
C15 C14 P1 110.4(10) . . ?
C15 C14 H14 104.1 . . ?
C16 C14 P1 115.3(11) . . ?
C16 C14 H14 104.1 . . ?
C16 C14 C15 117.0(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17 108.0 . . ?
C18 C17 P1 110.4(10) . . ?
C18 C17 H17 108.0 . . ?
C19 C17 P1 111.7(11) . . ?
C19 C17 H17 108.0 . . ?
C19 C17 C18 110.7(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C27 P2 La1 129.1(10) . . ?
C30 P2 La1 122.4(9) . . ?
C30 P2 C27 107.8(11) . . ?
C26 P2 La1 78.0(2) . . ?
C26 P2 C27 107.6(9) . . ?
C26 P2 C30 94.6(10) . . ?
C26 P2 C27A 98.6(6) . . ?
C26 P2 C30A 105.3(6) . . ?
C27A P2 La1 115.5(6) . . ?
C30A P2 La1 136.3(5) . . ?
C30A P2 C27A 107.2(6) . . ?
P2 C27 H27 109.1 . . ?
C28 C27 P2 107.0(15) . . ?
C28 C27 H27 109.1 . . ?
C28 C27 C29 114(2) . . ?
C29 C27 P2 108.3(16) . . ?
C29 C27 H27 109.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30 103.1 . . ?
C31 C30 P2 118.6(16) . . ?
C31 C30 H30 103.1 . . ?
C32 C30 P2 115.3(17) . . ?
C32 C30 H30 103.1 . . ?
C32 C30 C31 111.1(18) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 N1 La1 129.5(5) . . ?
C12 N1 C13 115.6(6) . . ?
C13 N1 La1 113.4(4) . . ?
C25 N2 La1 133.3(5) . . ?
C25 N2 C26 114.5(6) . . ?
C26 N2 La1 111.8(4) . . ?
C2 C1 La1 72.1(4) . . ?
C2 C1 C7 120.3(7) . . ?
C6 C1 La1 89.7(5) . . ?
C6 C1 C2 116.7(7) . . ?
C6 C1 C7 122.9(8) . . ?
C7 C1 La1 104.6(5) . . ?
La1 C2 H2 106.1 . . ?
C1 C2 La1 80.9(4) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 La1 83.8(4) . . ?
C3 C2 C1 122.7(8) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 La1 70.1(4) . . ?
C2 C3 C4 117.6(8) . . ?
C2 C3 C20 121.6(7) . . ?
C4 C3 La1 89.2(5) . . ?
C4 C3 C20 120.7(7) . . ?
C20 C3 La1 107.8(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(8) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(8) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 122.3(8) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 C1 119.2(8) . . ?
C8 C7 C12 121.4(8) . . ?
C12 C7 C1 119.4(7) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(9) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(9) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(9) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.9(9) . . ?
C12 C11 H11 119.1 . . ?
N1 C12 C7 119.0(7) . . ?
N1 C12 C11 125.0(8) . . ?
C7 C12 C11 116.0(8) . . ?
P1 C13 H13A 110.3 . . ?
P1 C13 H13B 110.3 . . ?
N1 C13 P1 107.2(5) . . ?
N1 C13 H13A 110.3 . . ?
N1 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
C21 C20 C3 121.4(8) . . ?
C21 C20 C25 121.9(8) . . ?
C25 C20 C3 116.7(7) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(9) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(9) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(9) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(9) . . ?
C25 C24 H24 119.2 . . ?
N2 C25 C20 120.0(7) . . ?
N2 C25 C24 123.7(8) . . ?
C20 C25 C24 116.3(8) . . ?
P2 C26 H26A 110.4 . . ?
P2 C26 H26B 110.4 . . ?
N2 C26 P2 106.7(5) . . ?
N2 C26 H26A 110.4 . . ?
N2 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C34 C33 H33 120.2 . . ?
C34 C33 C38 119.7(10) . . ?
C38 C33 H33 120.2 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(10) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(9) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(10) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.4(10) . . ?
C38 C37 H37 120.3 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.2(10) . . ?
C37 C38 H38 119.9 . . ?
C34A C33A H33A 119.8 . . ?
C34A C33A C38A 120(2) . . ?
C38A C33A H33A 119.8 . . ?
C33A C34A H34A 122.2 . . ?
C33A C34A C35A 116(2) . . ?
C35A C34A H34A 122.2 . . ?
C34A C35A H35A 117.7 . . ?
C34A C35A C36A 125(2) . . ?
C36A C35A H35A 117.7 . . ?
C35A C36A H36A 120.4 . . ?
C37A C36A C35A 119(2) . . ?
C37A C36A H36A 120.4 . . ?
C36A C37A H37A 122.4 . . ?
C38A C37A C36A 115(2) . . ?
C38A C37A H37A 122.4 . . ?
C33A C38A H38A 117.6 . . ?
C37A C38A C33A 125(2) . . ?
C37A C38A H38A 117.6 . . ?
P1 C14A H14A 104.9 . . ?
C15A C14A P1 109.8(14) . . ?
C15A C14A H14A 104.9 . . ?
C16A C14A P1 118.6(17) . . ?
C16A C14A H14A 104.9 . . ?
C16A C14A C15A 112.5(19) . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
P1 C17A H17A 106.9 . . ?
C18A C17A P1 112.3(16) . . ?
C18A C17A H17A 106.9 . . ?
C18A C17A C19A 112.3(19) . . ?
C19A C17A P1 111.1(17) . . ?
C19A C17A H17A 106.9 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
P2 C27A H27A 106.6 . . ?
C28A C27A P2 112.2(9) . . ?
C28A C27A H27A 106.6 . . ?
C28A C27A C29A 111.1(12) . . ?
C29A C27A P2 113.2(10) . . ?
C29A C27A H27A 106.6 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
P2 C30A H30A 104.6 . . ?
C31A C30A P2 115.0(10) . . ?
C31A C30A H30A 104.6 . . ?
C32A C30A P2 114.1(11) . . ?
C32A C30A H30A 104.6 . . ?
C32A C30A C31A 112.4(12) . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 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
La1 P1 C14 C15 -78.0(15) . . . . ?
La1 P1 C14 C16 146.7(9) . . . . ?
La1 P1 C17 C18 -20.4(16) . . . . ?
La1 P1 C17 C19 103.3(11) . . . . ?
La1 P1 C13 N1 19.1(4) . . . . ?
La1 P1 C14A C15A 21(3) . . . . ?
La1 P1 C14A C16A 152.6(16) . . . . ?
La1 P1 C17A C18A -30(2) . . . . ?
La1 P1 C17A C19A 96.3(17) . . . . ?
La1 P2 C27 C28 -27(2) . . . . ?
La1 P2 C27 C29 96.2(18) . . . . ?
La1 P2 C30 C31 141.0(17) . . . . ?
La1 P2 C30 C32 -84(2) . . . . ?
La1 P2 C26 N2 22.3(4) . . . . ?
La1 P2 C27A C28A -25.3(13) . . . . ?
La1 P2 C27A C29A 101.4(10) . . . . ?
La1 P2 C30A C31A 147.2(9) . . . . ?
La1 P2 C30A C32A -80.8(14) . . . . ?
La1 N1 C12 C7 26.7(10) . . . . ?
La1 N1 C12 C11 -153.5(6) . . . . ?
La1 N1 C13 P1 -26.9(6) . . . . ?
La1 N2 C25 C20 22.1(10) . . . . ?
La1 N2 C25 C24 -158.2(6) . . . . ?
La1 N2 C26 P2 -30.9(5) . . . . ?
La1 C1 C2 C3 -76.6(7) . . . . ?
La1 C1 C6 C5 68.6(8) . . . . ?
La1 C1 C7 C8 160.0(7) . . . . ?
La1 C1 C7 C12 -18.2(9) . . . . ?
La1 C2 C3 C4 -78.1(7) . . . . ?
La1 C2 C3 C20 99.2(7) . . . . ?
La1 C3 C4 C5 -67.2(8) . . . . ?
La1 C3 C20 C21 172.2(6) . . . . ?
La1 C3 C20 C25 -9.4(8) . . . . ?
C14 P1 C17 C18 165.7(13) . . . . ?
C14 P1 C17 C19 -70.7(13) . . . . ?
C14 P1 C13 N1 150.0(7) . . . . ?
C17 P1 C14 C15 95.2(15) . . . . ?
C17 P1 C14 C16 -40.1(14) . . . . ?
C17 P1 C13 N1 -102.0(8) . . . . ?
C27 P2 C30 C31 -48(2) . . . . ?
C27 P2 C30 C32 88(2) . . . . ?
C27 P2 C26 N2 -105.2(11) . . . . ?
C30 P2 C27 C28 162(2) . . . . ?
C30 P2 C27 C29 -74(2) . . . . ?
C30 P2 C26 N2 144.5(10) . . . . ?
C1 C2 C3 La1 75.0(7) . . . . ?
C1 C2 C3 C4 -3.1(12) . . . . ?
C1 C2 C3 C20 174.2(7) . . . . ?
C1 C7 C8 C9 179.8(9) . . . . ?
C1 C7 C12 N1 1.3(11) . . . . ?
C1 C7 C12 C11 -178.5(7) . . . . ?
C2 C1 C6 C5 -1.1(12) . . . . ?
C2 C1 C7 C8 -122.5(9) . . . . ?
C2 C1 C7 C12 59.4(10) . . . . ?
C2 C3 C4 C5 -0.2(12) . . . . ?
C2 C3 C20 C21 95.1(9) . . . . ?
C2 C3 C20 C25 -86.6(9) . . . . ?
C3 C4 C5 C6 2.7(12) . . . . ?
C3 C20 C21 C22 -179.0(8) . . . . ?
C3 C20 C25 N2 -3.0(10) . . . . ?
C3 C20 C25 C24 177.3(7) . . . . ?
C4 C3 C20 C21 -87.7(10) . . . . ?
C4 C3 C20 C25 90.6(9) . . . . ?
C4 C5 C6 C1 -2.1(13) . . . . ?
C6 C1 C2 La1 80.3(6) . . . . ?
C6 C1 C2 C3 3.7(11) . . . . ?
C6 C1 C7 C8 60.6(11) . . . . ?
C6 C1 C7 C12 -117.5(9) . . . . ?
C7 C1 C2 La1 -96.8(7) . . . . ?
C7 C1 C2 C3 -173.4(7) . . . . ?
C7 C1 C6 C5 175.9(7) . . . . ?
C7 C8 C9 C10 -0.6(17) . . . . ?
C8 C7 C12 N1 -176.8(8) . . . . ?
C8 C7 C12 C11 3.4(12) . . . . ?
C8 C9 C10 C11 1.7(18) . . . . ?
C9 C10 C11 C12 -0.2(16) . . . . ?
C10 C11 C12 N1 177.9(9) . . . . ?
C10 C11 C12 C7 -2.3(13) . . . . ?
C12 N1 C13 P1 166.0(5) . . . . ?
C12 C7 C8 C9 -2.0(14) . . . . ?
C13 P1 C14 C15 -159.2(13) . . . . ?
C13 P1 C14 C16 65.4(12) . . . . ?
C13 P1 C17 C18 63.7(14) . . . . ?
C13 P1 C17 C19 -172.6(11) . . . . ?
C13 P1 C14A C15A -78(2) . . . . ?
C13 P1 C14A C16A 53(2) . . . . ?
C13 P1 C17A C18A 50(2) . . . . ?
C13 P1 C17A C19A 177.0(17) . . . . ?
C13 N1 C12 C7 -168.7(7) . . . . ?
C13 N1 C12 C11 11.1(11) . . . . ?
C20 C3 C4 C5 -177.6(7) . . . . ?
C20 C21 C22 C23 -0.1(14) . . . . ?
C21 C20 C25 N2 175.4(7) . . . . ?
C21 C20 C25 C24 -4.4(11) . . . . ?
C21 C22 C23 C24 -0.8(14) . . . . ?
C22 C23 C24 C25 -0.9(13) . . . . ?
C23 C24 C25 N2 -176.3(7) . . . . ?
C23 C24 C25 C20 3.4(11) . . . . ?
C25 N2 C26 P2 155.3(5) . . . . ?
C25 C20 C21 C22 2.8(13) . . . . ?
C26 P2 C27 C28 61(2) . . . . ?
C26 P2 C27 C29 -175.1(16) . . . . ?
C26 P2 C30 C31 62(2) . . . . ?
C26 P2 C30 C32 -162.3(19) . . . . ?
C26 P2 C27A C28A 55.4(12) . . . . ?
C26 P2 C27A C29A -177.9(10) . . . . ?
C26 P2 C30A C31A 58.7(12) . . . . ?
C26 P2 C30A C32A -169.3(11) . . . . ?
C26 N2 C25 C20 -165.8(6) . . . . ?
C26 N2 C25 C24 13.9(10) . . . . ?
C33 C34 C35 C36 0(2) . . . . ?
C34 C33 C38 C37 -8(5) . . . . ?
C34 C35 C36 C37 1(4) . . . . ?
C35 C36 C37 C38 -7(6) . . . . ?
C36 C37 C38 C33 10(6) . . . . ?
C38 C33 C34 C35 3(2) . . . . ?
C33A C34A C35A C36A -3(3) . . . . ?
C34A C33A C38A C37A 2(3) . . . . ?
C34A C35A C36A C37A 6(4) . . . . ?
C35A C36A C37A C38A -4(3) . . . . ?
C36A C37A C38A C33A 1(3) . . . . ?
C38A C33A C34A C35A -0.2(19) . . . . ?
C14A P1 C13 N1 161.3(8) . . . . ?
C14A P1 C17A C18A 165(2) . . . . ?
C14A P1 C17A C19A -69(2) . . . . ?
C17A P1 C13 N1 -93.3(11) . . . . ?
C17A P1 C14A C15A 178(2) . . . . ?
C17A P1 C14A C16A -50(2) . . . . ?
C27A P2 C26 N2 -92.1(7) . . . . ?
C27A P2 C30A C31A -45.6(13) . . . . ?
C27A P2 C30A C32A 86.4(13) . . . . ?
C30A P2 C26 N2 157.4(7) . . . . ?
C30A P2 C27A C28A 164.4(11) . . . . ?
C30A P2 C27A C29A -68.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2484844'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2025-09-03 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H88 I2 La2 N4 Ni2 P4, 2(C6 H6)'
_chemical_formula_sum            'C76 H100 I2 La2 N4 Ni2 P4'
_chemical_formula_weight         1842.51
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.364(14)
_cell_length_b                   13.293(15)
_cell_length_c                   14.600(16)
_cell_angle_alpha                79.748(13)
_cell_angle_beta                 71.941(15)
_cell_angle_gamma                67.907(14)
_cell_volume                     1938(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7196
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.953
_cell_measurement_theta_min      2.155
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    2.479
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.4354.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_mounting_method   
'Crystals were removed from the crystallisation vial and immediately coated with polybutenes oil (CAS: 9003-29-6) on a glass slide. A suitable single crystal coated with polybutenes oil as less as possible was sealed in capillary tube filled with argon. The capillary tube with single crystal was mounted on copper pin with solid paraffin.'
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17472
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.088
_diffrn_reflns_theta_min         1.471
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6703
_reflns_number_total             8900
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.929
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8900
_refine_ls_number_restraints     536
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      0.957
_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)+(0.0795P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C37 = C37-C36 = C36-C35 = C35-C34 = C34-C33 = C38-C33
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
P2 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C27A \\sim
C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
P1 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C14A \\sim
C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C38 \\sim C33 \\sim C34 \\sim C35 \\sim C37 \\sim C36 \\sim C38A \\sim C33A
\\sim C34A \\sim C35A \\sim C37A \\sim C36A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Same fragment restrains
{P1, C14A, C15A, C16A, C17A, C18A, C19A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{P1, C14, C15, C16, C17, C18, C19}
{P2, C27A, C28A, C29A, C30A, C31A, C32A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{P2, C27, C28, C29, C30, C31, C32}
{C33A, C34A, C35A, C36A, C37A, C38A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C33, C34, C35, C36, C37, C38}
5. Others
 Sof(I1A)=1-FVAR(1)
 Sof(I1)=FVAR(1)
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(2)
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(2)
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31D)=
 Sof(H31E)=Sof(H31F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(3)
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(3)
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=
 Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=1-FVAR(4)
 Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C27(H27), C30(H30), C14A(H14A), C17A(H17A), C27A(H27A),
 C30A(H30A)
6.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C26(H26A,H26B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C21(H21),
 C22(H22), C23(H23), C24(H24), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C37A(H37A),
 C38A(H38A)
6.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C18A(H18D,H18E,H18F),
 C19A(H19D,H19E,H19F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F), C31A(H31D,
 H31E,H31F), C32A(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
La1 La 0.48480(2) 0.65352(2) 0.62197(2) 0.04228(10) Uani 1 1 d . . . . .
Ni1 Ni 0.28390(6) 0.59749(5) 0.69472(5) 0.05311(17) Uani 1 1 d . . . . .
P1 P 0.32915(12) 0.54741(12) 0.83457(10) 0.0547(3) Uani 1 1 d D U . . .
C14 C 0.2364(16) 0.4634(13) 0.9224(9) 0.074(3) Uani 0.407(11) 1 d D U P A 1
H14 H 0.144016 0.510977 0.941079 0.089 Uiso 0.407(11) 1 calc R U P A 1
C15 C 0.241(2) 0.3736(14) 0.8691(11) 0.094(5) Uani 0.407(11) 1 d D U P A 1
H15A H 0.188870 0.404614 0.823578 0.141 Uiso 0.407(11) 1 calc R U P A 1
H15B H 0.205675 0.323425 0.914556 0.141 Uiso 0.407(11) 1 calc R U P A 1
H15C H 0.330204 0.335895 0.835517 0.141 Uiso 0.407(11) 1 calc R U P A 1
C16 C 0.276(2) 0.4173(18) 1.0151(11) 0.083(5) Uani 0.407(11) 1 d D U P A 1
H16A H 0.370052 0.385735 1.001052 0.125 Uiso 0.407(11) 1 calc R U P A 1
H16B H 0.237607 0.362320 1.045345 0.125 Uiso 0.407(11) 1 calc R U P A 1
H16C H 0.244784 0.474403 1.057869 0.125 Uiso 0.407(11) 1 calc R U P A 1
C17 C 0.291(2) 0.6558(14) 0.9158(13) 0.062(4) Uani 0.407(11) 1 d D U P A 1
H17 H 0.301290 0.618727 0.978551 0.074 Uiso 0.407(11) 1 calc R U P A 1
C18 C 0.149(3) 0.7315(18) 0.9330(15) 0.074(5) Uani 0.407(11) 1 d D U P A 1
H18A H 0.130652 0.762775 0.872187 0.111 Uiso 0.407(11) 1 calc R U P A 1
H18B H 0.134608 0.788415 0.971702 0.111 Uiso 0.407(11) 1 calc R U P A 1
H18C H 0.091190 0.691333 0.966064 0.111 Uiso 0.407(11) 1 calc R U P A 1
C19 C 0.380(3) 0.722(2) 0.8845(19) 0.068(5) Uani 0.407(11) 1 d D U P A 1
H19A H 0.469356 0.674256 0.878260 0.101 Uiso 0.407(11) 1 calc R U P A 1
H19B H 0.355842 0.772720 0.931823 0.101 Uiso 0.407(11) 1 calc R U P A 1
H19C H 0.371480 0.760471 0.823444 0.101 Uiso 0.407(11) 1 calc R U P A 1
P2 P 0.16667(12) 0.74693(12) 0.63151(10) 0.0553(3) Uani 1 1 d D U . . .
C27 C 0.1680(11) 0.7889(11) 0.5013(6) 0.071(3) Uani 0.558(11) 1 d D U P B 1
H27 H 0.093358 0.857081 0.501640 0.085 Uiso 0.558(11) 1 calc R U P B 1
C28 C 0.2918(12) 0.8170(13) 0.4443(9) 0.096(4) Uani 0.558(11) 1 d D U P B 1
H28A H 0.302950 0.866372 0.478833 0.145 Uiso 0.558(11) 1 calc R U P B 1
H28B H 0.282013 0.850473 0.381893 0.145 Uiso 0.558(11) 1 calc R U P B 1
H28C H 0.367590 0.751618 0.436614 0.145 Uiso 0.558(11) 1 calc R U P B 1
C29 C 0.1405(17) 0.7107(14) 0.4585(13) 0.096(4) Uani 0.558(11) 1 d D U P B 1
H29A H 0.198610 0.638486 0.470269 0.144 Uiso 0.558(11) 1 calc R U P B 1
H29B H 0.154255 0.728086 0.390195 0.144 Uiso 0.558(11) 1 calc R U P B 1
H29C H 0.050812 0.714481 0.487222 0.144 Uiso 0.558(11) 1 calc R U P B 1
C30 C -0.0126(7) 0.7704(15) 0.6840(11) 0.071(3) Uani 0.558(11) 1 d D U P B 1
H30 H -0.033636 0.730583 0.644399 0.085 Uiso 0.558(11) 1 calc R U P B 1
C31 C -0.1044(14) 0.8882(15) 0.6740(12) 0.088(4) Uani 0.558(11) 1 d D U P B 1
H31A H -0.110046 0.927574 0.725177 0.133 Uiso 0.558(11) 1 calc R U P B 1
H31B H -0.190541 0.888947 0.677584 0.133 Uiso 0.558(11) 1 calc R U P B 1
H31C H -0.070172 0.921893 0.612866 0.133 Uiso 0.558(11) 1 calc R U P B 1
C32 C -0.0441(16) 0.7171(15) 0.7856(12) 0.089(5) Uani 0.558(11) 1 d D U P B 1
H32A H 0.014793 0.643150 0.787183 0.134 Uiso 0.558(11) 1 calc R U P B 1
H32B H -0.133307 0.718296 0.803797 0.134 Uiso 0.558(11) 1 calc R U P B 1
H32C H -0.033533 0.756344 0.830033 0.134 Uiso 0.558(11) 1 calc R U P B 1
N1 N 0.5864(3) 0.5324(3) 0.7453(3) 0.0454(8) Uani 1 1 d . . . . .
N2 N 0.3297(3) 0.8433(3) 0.6563(3) 0.0478(9) Uani 1 1 d . . . . .
C1 C 0.7516(4) 0.6486(4) 0.6317(3) 0.0430(10) Uani 1 1 d . . . . .
C2 C 0.6515(4) 0.7390(4) 0.6778(3) 0.0442(10) Uani 1 1 d . . . . .
H2 H 0.624592 0.737074 0.744865 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5918(4) 0.8316(4) 0.6240(4) 0.0463(10) Uani 1 1 d . . . . .
C4 C 0.6367(5) 0.8357(4) 0.5244(4) 0.0608(13) Uani 1 1 d . . . . .
H4 H 0.597770 0.896890 0.487767 0.073 Uiso 1 1 calc R U . . .
C5 C 0.7384(5) 0.7498(4) 0.4797(4) 0.0639(14) Uani 1 1 d . . . . .
H5 H 0.770009 0.754140 0.412782 0.077 Uiso 1 1 calc R U . . .
C6 C 0.7949(4) 0.6568(4) 0.5326(4) 0.0539(12) Uani 1 1 d . . . . .
H6 H 0.863120 0.598856 0.500755 0.065 Uiso 1 1 calc R U . . .
C7 C 0.8047(4) 0.5449(4) 0.6866(3) 0.0453(10) Uani 1 1 d . . . . .
C8 C 0.9393(4) 0.5006(4) 0.6785(4) 0.0556(12) Uani 1 1 d . . . . .
H8 H 0.994261 0.537080 0.638745 0.067 Uiso 1 1 calc R U . . .
C9 C 0.9935(5) 0.4031(4) 0.7284(4) 0.0610(13) Uani 1 1 d . . . . .
H9 H 1.083608 0.374272 0.722609 0.073 Uiso 1 1 calc R U . . .
C10 C 0.9109(5) 0.3508(4) 0.7861(4) 0.0622(14) Uani 1 1 d . . . . .
H10 H 0.945579 0.285720 0.820291 0.075 Uiso 1 1 calc R U . . .
C11 C 0.7776(5) 0.3923(4) 0.7947(4) 0.0552(12) Uani 1 1 d . . . . .
H11 H 0.724604 0.354371 0.834886 0.066 Uiso 1 1 calc R U . . .
C12 C 0.7184(4) 0.4906(3) 0.7447(3) 0.0438(10) Uani 1 1 d . . . . .
C13 C 0.5071(4) 0.4755(4) 0.8192(4) 0.0559(12) Uani 1 1 d . . . . .
H13A H 0.527185 0.469480 0.880242 0.067 Uiso 1 1 calc R U . . .
H13B H 0.530487 0.402480 0.800656 0.067 Uiso 1 1 calc R U . . .
C20 C 0.4782(4) 0.9267(3) 0.6727(3) 0.0451(10) Uani 1 1 d . . . . .
C21 C 0.5017(5) 1.0090(4) 0.6996(4) 0.0626(14) Uani 1 1 d . . . . .
H21 H 0.588124 1.004679 0.690594 0.075 Uiso 1 1 calc R U . . .
C22 C 0.3977(6) 1.0998(4) 0.7406(4) 0.0677(15) Uani 1 1 d . . . . .
H22 H 0.414045 1.155856 0.758810 0.081 Uiso 1 1 calc R U . . .
C23 C 0.2722(5) 1.1042(4) 0.7531(4) 0.0588(13) Uani 1 1 d . . . . .
H23 H 0.202279 1.163284 0.781799 0.071 Uiso 1 1 calc R U . . .
C24 C 0.2461(5) 1.0230(4) 0.7242(4) 0.0544(12) Uani 1 1 d . . . . .
H24 H 0.159027 1.030124 0.731824 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3482(4) 0.9294(4) 0.6834(3) 0.0455(10) Uani 1 1 d . . . . .
C26 C 0.1897(4) 0.8623(4) 0.6662(4) 0.0565(12) Uani 1 1 d . . . . .
H26A H 0.155458 0.926726 0.626003 0.068 Uiso 1 1 calc R U . . .
H26B H 0.139825 0.875896 0.732706 0.068 Uiso 1 1 calc R U . . .
I1 I 0.3974(4) 0.4184(2) 0.6080(3) 0.0601(8) Uani 0.57(3) 1 d . . P C 1
I1A I 0.3714(15) 0.4326(9) 0.5973(7) 0.0881(15) Uani 0.43(3) 1 d . . P C 2
C33 C 0.1914(12) 1.0119(13) 1.0129(9) 0.114(3) Uani 0.749(13) 1 d D U P D 1
H33 H 0.153820 1.062421 0.967968 0.137 Uiso 0.749(13) 1 calc R U P D 1
C34 C 0.3247(12) 0.9762(13) 0.9988(9) 0.115(3) Uani 0.749(13) 1 d D U P D 1
H34 H 0.377689 0.995809 0.941145 0.138 Uiso 0.749(13) 1 calc R U P D 1
C35 C 0.3814(12) 0.9116(12) 1.0694(8) 0.115(3) Uani 0.749(13) 1 d D U P D 1
H35 H 0.471668 0.890616 1.061298 0.138 Uiso 0.749(13) 1 calc R U P D 1
C36 C 0.3014(12) 0.8782(12) 1.1531(9) 0.109(3) Uani 0.749(13) 1 d D U P D 1
H36 H 0.337361 0.837203 1.202818 0.131 Uiso 0.749(13) 1 calc R U P D 1
C37 C 0.1684(13) 0.9061(12) 1.1621(10) 0.104(3) Uani 0.749(13) 1 d D U P D 1
H37 H 0.116459 0.878740 1.215639 0.124 Uiso 0.749(13) 1 calc R U P D 1
C38 C 0.1117(13) 0.9744(13) 1.0921(9) 0.103(3) Uani 0.749(13) 1 d D U P D 1
H38 H 0.021951 0.994422 1.098571 0.123 Uiso 0.749(13) 1 calc R U P D 1
C33A C 0.274(4) 1.036(3) 1.022(2) 0.115(4) Uani 0.251(13) 1 d D U P D 2
H33A H 0.299734 1.081600 0.969052 0.138 Uiso 0.251(13) 1 calc R U P D 2
C34A C 0.349(3) 0.986(3) 1.084(2) 0.113(4) Uani 0.251(13) 1 d D U P D 2
H34A H 0.403448 1.018098 1.095447 0.135 Uiso 0.251(13) 1 calc R U P D 2
C35A C 0.345(3) 0.887(3) 1.132(3) 0.111(4) Uani 0.251(13) 1 d D U P D 2
H35A H 0.419554 0.828224 1.137887 0.133 Uiso 0.251(13) 1 calc R U P D 2
C36A C 0.217(4) 0.886(4) 1.169(3) 0.104(4) Uani 0.251(13) 1 d D U P D 2
H36A H 0.193301 0.846379 1.226231 0.125 Uiso 0.251(13) 1 calc R U P D 2
C37A C 0.126(3) 0.946(4) 1.117(3) 0.108(4) Uani 0.251(13) 1 d D U P D 2
H37A H 0.043454 0.938259 1.134672 0.129 Uiso 0.251(13) 1 calc R U P D 2
C38A C 0.158(3) 1.017(4) 1.040(3) 0.113(4) Uani 0.251(13) 1 d D U P D 2
H38A H 0.100830 1.051321 1.001386 0.135 Uiso 0.251(13) 1 calc R U P D 2
C14A C 0.2763(10) 0.4284(9) 0.8947(9) 0.078(3) Uani 0.593(11) 1 d D U P A 2
H14A H 0.325394 0.371716 0.848744 0.094 Uiso 0.593(11) 1 calc R U P A 2
C15A C 0.1331(11) 0.4500(12) 0.9022(10) 0.100(4) Uani 0.593(11) 1 d D U P A 2
H15D H 0.113376 0.384275 0.925328 0.150 Uiso 0.593(11) 1 calc R U P A 2
H15E H 0.117126 0.473927 0.839778 0.150 Uiso 0.593(11) 1 calc R U P A 2
H15F H 0.077934 0.505312 0.946405 0.150 Uiso 0.593(11) 1 calc R U P A 2
C16A C 0.3183(14) 0.3780(14) 0.9862(10) 0.098(5) Uani 0.593(11) 1 d D U P A 2
H16D H 0.297817 0.312407 1.006897 0.146 Uiso 0.593(11) 1 calc R U P A 2
H16E H 0.272194 0.428387 1.035806 0.146 Uiso 0.593(11) 1 calc R U P A 2
H16F H 0.411465 0.361342 0.973734 0.146 Uiso 0.593(11) 1 calc R U P A 2
C17A C 0.2859(16) 0.6374(10) 0.9324(8) 0.063(3) Uani 0.593(11) 1 d D U P A 2
H17A H 0.304201 0.590174 0.989767 0.076 Uiso 0.593(11) 1 calc R U P A 2
C18A C 0.1412(17) 0.7054(13) 0.9589(10) 0.078(4) Uani 0.593(11) 1 d D U P A 2
H18D H 0.117184 0.745931 0.902149 0.117 Uiso 0.593(11) 1 calc R U P A 2
H18E H 0.124516 0.754838 1.005736 0.117 Uiso 0.593(11) 1 calc R U P A 2
H18F H 0.090005 0.658668 0.985562 0.117 Uiso 0.593(11) 1 calc R U P A 2
C19A C 0.369(2) 0.7081(17) 0.9084(13) 0.079(5) Uani 0.593(11) 1 d D U P A 2
H19D H 0.460686 0.663729 0.890125 0.119 Uiso 0.593(11) 1 calc R U P A 2
H19E H 0.352249 0.745974 0.963930 0.119 Uiso 0.593(11) 1 calc R U P A 2
H19F H 0.348219 0.759955 0.855920 0.119 Uiso 0.593(11) 1 calc R U P A 2
C27A C 0.2242(15) 0.7468(11) 0.4967(7) 0.075(3) Uani 0.442(11) 1 d D U P B 2
H27A H 0.320515 0.716704 0.482177 0.089 Uiso 0.442(11) 1 calc R U P B 2
C28A C 0.194(2) 0.8633(13) 0.4489(13) 0.109(5) Uani 0.442(11) 1 d D U P B 2
H28D H 0.101070 0.902299 0.468820 0.163 Uiso 0.442(11) 1 calc R U P B 2
H28E H 0.222106 0.860632 0.379979 0.163 Uiso 0.442(11) 1 calc R U P B 2
H28F H 0.240364 0.899753 0.468194 0.163 Uiso 0.442(11) 1 calc R U P B 2
C29A C 0.189(2) 0.6722(13) 0.4563(14) 0.080(4) Uani 0.442(11) 1 d D U P B 2
H29D H 0.096082 0.701510 0.460426 0.121 Uiso 0.442(11) 1 calc R U P B 2
H29E H 0.208404 0.602780 0.492225 0.121 Uiso 0.442(11) 1 calc R U P B 2
H29F H 0.237975 0.663473 0.389952 0.121 Uiso 0.442(11) 1 calc R U P B 2
C30A C -0.0144(8) 0.7762(17) 0.6632(13) 0.061(3) Uani 0.442(11) 1 d D U P B 2
H30A H -0.028807 0.723154 0.633100 0.073 Uiso 0.442(11) 1 calc R U P B 2
C31A C -0.0930(18) 0.8900(19) 0.6275(14) 0.083(5) Uani 0.442(11) 1 d D U P B 2
H31D H -0.185088 0.899279 0.647157 0.124 Uiso 0.442(11) 1 calc R U P B 2
H31E H -0.064109 0.898077 0.558332 0.124 Uiso 0.442(11) 1 calc R U P B 2
H31F H -0.079138 0.943975 0.654659 0.124 Uiso 0.442(11) 1 calc R U P B 2
C32A C -0.0665(18) 0.7586(19) 0.7727(13) 0.081(5) Uani 0.442(11) 1 d D U P B 2
H32D H -0.040301 0.800619 0.804669 0.121 Uiso 0.442(11) 1 calc R U P B 2
H32E H -0.030919 0.682887 0.792208 0.121 Uiso 0.442(11) 1 calc R U P B 2
H32F H -0.160895 0.781370 0.789848 0.121 Uiso 0.442(11) 1 calc R U P B 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
La1 Ni1 2.528(3) . ?
La1 P1 3.416(3) . ?
La1 P2 3.317(4) . ?
La1 N1 2.455(4) . ?
La1 N2 2.506(4) . ?
La1 C1 3.055(5) . ?
La1 C2 2.906(5) . ?
La1 C3 3.049(5) . ?
La1 I1 3.372(5) 2_666 ?
La1 I1 3.672(5) . ?
La1 I1A 3.299(7) 2_666 ?
Ni1 P1 2.188(3) . ?
Ni1 P2 2.166(2) . ?
Ni1 I1 2.586(4) . ?
Ni1 I1A 2.532(6) . ?
P1 C14 1.881(9) . ?
P1 C17 1.866(9) . ?
P1 C13 1.842(5) . ?
P1 C14A 1.878(9) . ?
P1 C17A 1.856(8) . ?
C14 H14 0.9800 . ?
C14 C15 1.516(13) . ?
C14 C16 1.511(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.513(11) . ?
C17 C19 1.499(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
P2 C27 1.881(8) . ?
P2 C30 1.864(8) . ?
P2 C26 1.828(6) . ?
P2 C27A 1.872(9) . ?
P2 C30A 1.863(8) . ?
C27 H27 0.9800 . ?
C27 C28 1.539(12) . ?
C27 C29 1.471(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9800 . ?
C30 C31 1.532(11) . ?
C30 C32 1.523(12) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N1 C12 1.388(5) . ?
N1 C13 1.471(6) . ?
N2 C25 1.380(6) . ?
N2 C26 1.478(6) . ?
C1 C2 1.406(6) . ?
C1 C6 1.374(7) . ?
C1 C7 1.480(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(6) . ?
C3 C4 1.382(7) . ?
C3 C20 1.515(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(6) . ?
C7 C12 1.415(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.413(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C20 C21 1.364(7) . ?
C20 C25 1.423(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.360(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.414(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C34 1.365(9) . ?
C33 C38 1.376(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(9) . ?
C38 H38 0.9300 . ?
C33A H33A 0.9300 . ?
C33A C34A 1.364(13) . ?
C33A C38A 1.378(13) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.380(13) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.394(13) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.383(13) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.384(13) . ?
C38A H38A 0.9300 . ?
C14A H14A 0.9800 . ?
C14A C15A 1.514(12) . ?
C14A C16A 1.516(11) . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17A 0.9800 . ?
C17A C18A 1.511(9) . ?
C17A C19A 1.501(11) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C27A H27A 0.9800 . ?
C27A C28A 1.538(13) . ?
C27A C29A 1.467(12) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A H30A 0.9800 . ?
C30A C31A 1.533(12) . ?
C30A C32A 1.531(13) . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?

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
Ni1 La1 P1 39.78(3) . . ?
Ni1 La1 P2 40.77(6) . . ?
Ni1 La1 C1 149.45(9) . . ?
Ni1 La1 C2 140.36(10) . . ?
Ni1 La1 C3 141.83(9) . . ?
Ni1 La1 I1 44.73(7) . . ?
Ni1 La1 I1 106.24(8) . 2_666 ?
Ni1 La1 I1A 109.19(18) . 2_666 ?
P1 La1 I1 63.38(8) . . ?
P2 La1 P1 73.26(6) . . ?
P2 La1 I1 97.78(9) . 2_666 ?
P2 La1 I1 73.16(9) . . ?
N1 La1 Ni1 89.09(11) . . ?
N1 La1 P1 52.89(11) . . ?
N1 La1 P2 126.15(9) . . ?
N1 La1 N2 121.02(13) . . ?
N1 La1 C1 60.64(12) . . ?
N1 La1 C2 68.20(14) . . ?
N1 La1 C3 94.79(14) . . ?
N1 La1 I1 82.38(13) . . ?
N1 La1 I1 118.78(13) . 2_666 ?
N1 La1 I1A 113.3(3) . 2_666 ?
N2 La1 Ni1 85.66(12) . . ?
N2 La1 P1 92.21(11) . . ?
N2 La1 P2 54.26(9) . . ?
N2 La1 C1 105.64(14) . . ?
N2 La1 C2 79.73(15) . . ?
N2 La1 C3 59.95(15) . . ?
N2 La1 I1 119.03(11) . 2_666 ?
N2 La1 I1 126.88(14) . . ?
N2 La1 I1A 123.8(3) . 2_666 ?
C1 La1 P1 110.35(10) . . ?
C1 La1 P2 159.89(9) . . ?
C1 La1 I1 93.11(12) . 2_666 ?
C1 La1 I1 126.60(11) . . ?
C1 La1 I1A 88.3(3) . 2_666 ?
C2 La1 P1 103.90(12) . . ?
C2 La1 P2 133.25(10) . . ?
C2 La1 C1 27.13(12) . . ?
C2 La1 C3 26.99(12) . . ?
C2 La1 I1 148.64(11) . . ?
C2 La1 I1 113.10(13) . 2_666 ?
C2 La1 I1A 109.6(2) . 2_666 ?
C3 La1 P1 119.73(11) . . ?
C3 La1 P2 113.42(10) . . ?
C3 La1 C1 47.03(12) . . ?
C3 La1 I1 173.08(10) . . ?
C3 La1 I1 104.93(11) . 2_666 ?
C3 La1 I1A 103.99(15) . 2_666 ?
I1 La1 P1 134.50(9) 2_666 . ?
I1 La1 I1 71.28(10) 2_666 . ?
I1A La1 P1 133.93(13) 2_666 . ?
I1A La1 P2 103.4(3) 2_666 . ?
La1 Ni1 I1 91.81(12) . . ?
La1 Ni1 I1A 95.0(2) . . ?
P1 Ni1 La1 92.55(7) . . ?
P1 Ni1 I1 102.46(11) . . ?
P1 Ni1 I1A 109.3(4) . . ?
P2 Ni1 La1 89.59(9) . . ?
P2 Ni1 P1 134.70(6) . . ?
P2 Ni1 I1 122.71(12) . . ?
P2 Ni1 I1A 115.5(4) . . ?
Ni1 P1 La1 47.67(7) . . ?
C14 P1 La1 160.7(5) . . ?
C14 P1 Ni1 116.7(5) . . ?
C17 P1 La1 100.2(6) . . ?
C17 P1 Ni1 118.0(7) . . ?
C17 P1 C14 97.8(8) . . ?
C13 P1 La1 73.70(17) . . ?
C13 P1 Ni1 111.07(18) . . ?
C13 P1 C14 108.8(6) . . ?
C13 P1 C17 102.8(8) . . ?
C13 P1 C14A 96.3(4) . . ?
C13 P1 C17A 102.4(6) . . ?
C14A P1 La1 144.7(4) . . ?
C14A P1 Ni1 110.8(4) . . ?
C17A P1 La1 109.6(4) . . ?
C17A P1 Ni1 126.3(5) . . ?
C17A P1 C14A 105.6(6) . . ?
P1 C14 H14 106.5 . . ?
C15 C14 P1 108.2(10) . . ?
C15 C14 H14 106.5 . . ?
C16 C14 P1 117.9(11) . . ?
C16 C14 H14 106.5 . . ?
C16 C14 C15 110.5(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17 106.6 . . ?
C18 C17 P1 112.2(12) . . ?
C18 C17 H17 106.6 . . ?
C19 C17 P1 115.0(12) . . ?
C19 C17 H17 106.6 . . ?
C19 C17 C18 109.3(15) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Ni1 P2 La1 49.64(4) . . ?
C27 P2 La1 102.5(3) . . ?
C27 P2 Ni1 129.5(4) . . ?
C30 P2 La1 157.5(5) . . ?
C30 P2 Ni1 110.8(5) . . ?
C30 P2 C27 99.2(6) . . ?
C26 P2 La1 77.21(15) . . ?
C26 P2 Ni1 109.19(19) . . ?
C26 P2 C27 101.1(4) . . ?
C26 P2 C30 104.1(7) . . ?
C26 P2 C27A 107.8(5) . . ?
C26 P2 C30A 106.7(7) . . ?
C27A P2 La1 85.1(5) . . ?
C27A P2 Ni1 109.6(4) . . ?
C30A P2 La1 166.2(6) . . ?
C30A P2 Ni1 117.3(6) . . ?
C30A P2 C27A 105.7(7) . . ?
P2 C27 H27 105.9 . . ?
C28 C27 P2 111.6(7) . . ?
C28 C27 H27 105.9 . . ?
C29 C27 P2 111.2(10) . . ?
C29 C27 H27 105.9 . . ?
C29 C27 C28 115.7(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30 104.6 . . ?
C31 C30 P2 115.5(10) . . ?
C31 C30 H30 104.6 . . ?
C32 C30 P2 113.0(9) . . ?
C32 C30 H30 104.6 . . ?
C32 C30 C31 113.2(11) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 N1 La1 128.5(3) . . ?
C12 N1 C13 112.5(4) . . ?
C13 N1 La1 117.5(3) . . ?
C25 N2 La1 130.7(3) . . ?
C25 N2 C26 112.8(4) . . ?
C26 N2 La1 115.6(3) . . ?
C2 C1 La1 70.5(2) . . ?
C2 C1 C7 121.7(4) . . ?
C6 C1 La1 91.0(3) . . ?
C6 C1 C2 118.1(4) . . ?
C6 C1 C7 120.1(4) . . ?
C7 C1 La1 105.1(3) . . ?
La1 C2 H2 105.8 . . ?
C1 C2 La1 82.3(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 La1 82.2(3) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 La1 70.8(3) . . ?
C2 C3 C20 121.2(4) . . ?
C4 C3 La1 90.4(3) . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 C20 119.6(4) . . ?
C20 C3 La1 108.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(5) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.9(4) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C1 119.6(4) . . ?
C8 C7 C12 120.8(4) . . ?
C12 C7 C1 119.6(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.5(5) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.2(4) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(5) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.3(5) . . ?
C12 C11 H11 118.9 . . ?
N1 C12 C7 119.4(4) . . ?
N1 C12 C11 124.8(4) . . ?
C11 C12 C7 115.7(4) . . ?
P1 C13 H13A 109.3 . . ?
P1 C13 H13B 109.3 . . ?
N1 C13 P1 111.8(3) . . ?
N1 C13 H13A 109.3 . . ?
N1 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C21 C20 C3 120.2(4) . . ?
C21 C20 C25 122.1(4) . . ?
C25 C20 C3 117.5(4) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.9(5) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.4(5) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(5) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.7(5) . . ?
C25 C24 H24 119.1 . . ?
N2 C25 C20 119.8(4) . . ?
N2 C25 C24 125.0(4) . . ?
C24 C25 C20 115.1(4) . . ?
P2 C26 H26A 109.1 . . ?
P2 C26 H26B 109.1 . . ?
N2 C26 P2 112.3(3) . . ?
N2 C26 H26A 109.1 . . ?
N2 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
La1 I1 La1 108.72(10) 2_666 . ?
Ni1 I1 La1 43.47(8) . . ?
Ni1 I1 La1 136.83(12) . 2_666 ?
Ni1 I1A La1 143.9(4) . 2_666 ?
C34 C33 H33 119.4 . . ?
C34 C33 C38 121.3(13) . . ?
C38 C33 H33 119.4 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.5(12) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 118.9(12) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(12) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(12) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 118.4(12) . . ?
C33 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C34A C33A H33A 121.8 . . ?
C34A C33A C38A 116(2) . . ?
C38A C33A H33A 121.8 . . ?
C33A C34A H34A 120.2 . . ?
C33A C34A C35A 120(2) . . ?
C35A C34A H34A 120.2 . . ?
C34A C35A H35A 123.7 . . ?
C34A C35A C36A 113(2) . . ?
C36A C35A H35A 123.7 . . ?
C35A C36A H36A 121.0 . . ?
C37A C36A C35A 118(2) . . ?
C37A C36A H36A 121.0 . . ?
C36A C37A H37A 120.1 . . ?
C36A C37A C38A 120(2) . . ?
C38A C37A H37A 120.1 . . ?
C33A C38A C37A 120(2) . . ?
C33A C38A H38A 120.1 . . ?
C37A C38A H38A 120.1 . . ?
P1 C14A H14A 104.3 . . ?
C15A C14A P1 112.2(8) . . ?
C15A C14A H14A 104.3 . . ?
C15A C14A C16A 114.8(10) . . ?
C16A C14A P1 115.2(9) . . ?
C16A C14A H14A 104.3 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
P1 C17A H17A 107.2 . . ?
C18A C17A P1 112.2(9) . . ?
C18A C17A H17A 107.2 . . ?
C19A C17A P1 112.1(9) . . ?
C19A C17A H17A 107.2 . . ?
C19A C17A C18A 110.7(11) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
P2 C27A H27A 104.6 . . ?
C28A C27A P2 111.4(10) . . ?
C28A C27A H27A 104.6 . . ?
C29A C27A P2 114.3(11) . . ?
C29A C27A H27A 104.6 . . ?
C29A C27A C28A 115.9(13) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
P2 C30A H30A 107.5 . . ?
C31A C30A P2 114.4(11) . . ?
C31A C30A H30A 107.5 . . ?
C32A C30A P2 109.4(11) . . ?
C32A C30A H30A 107.5 . . ?
C32A C30A C31A 110.2(12) . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 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
La1 P1 C14 C15 15(3) . . . . ?
La1 P1 C14 C16 141.2(14) . . . . ?
La1 P1 C17 C18 100.4(13) . . . . ?
La1 P1 C17 C19 -25.3(16) . . . . ?
La1 P1 C13 N1 15.5(3) . . . . ?
La1 P1 C14A C15A -98.3(10) . . . . ?
La1 P1 C14A C16A 127.8(9) . . . . ?
La1 P1 C17A C18A 103.6(8) . . . . ?
La1 P1 C17A C19A -21.7(12) . . . . ?
La1 P2 C27 C28 -25.7(11) . . . . ?
La1 P2 C27 C29 105.1(9) . . . . ?
La1 P2 C30 C31 132.5(13) . . . . ?
La1 P2 C30 C32 0(3) . . . . ?
La1 P2 C26 N2 6.5(3) . . . . ?
La1 P2 C27A C28A -109.8(14) . . . . ?
La1 P2 C27A C29A 116.4(11) . . . . ?
La1 P2 C30A C31A 154(2) . . . . ?
La1 P2 C30A C32A 30(4) . . . . ?
La1 N1 C12 C7 22.8(6) . . . . ?
La1 N1 C12 C11 -153.7(4) . . . . ?
La1 N1 C13 P1 -23.7(5) . . . . ?
La1 N2 C25 C20 15.7(6) . . . . ?
La1 N2 C25 C24 -163.0(3) . . . . ?
La1 N2 C26 P2 -9.3(4) . . . . ?
La1 C1 C2 C3 -76.2(4) . . . . ?
La1 C1 C6 C5 66.2(5) . . . . ?
La1 C1 C7 C8 159.7(4) . . . . ?
La1 C1 C7 C12 -18.8(5) . . . . ?
La1 C2 C3 C4 -79.3(4) . . . . ?
La1 C2 C3 C20 100.0(4) . . . . ?
La1 C3 C4 C5 -68.2(5) . . . . ?
La1 C3 C20 C21 167.6(4) . . . . ?
La1 C3 C20 C25 -16.0(5) . . . . ?
Ni1 P1 C14 C15 47.2(14) . . . . ?
Ni1 P1 C14 C16 173.4(11) . . . . ?
Ni1 P1 C17 C18 53.3(14) . . . . ?
Ni1 P1 C17 C19 -72.5(16) . . . . ?
Ni1 P1 C13 N1 45.6(4) . . . . ?
Ni1 P1 C14A C15A -53.5(11) . . . . ?
Ni1 P1 C14A C16A 172.7(8) . . . . ?
Ni1 P1 C17A C18A 52.3(10) . . . . ?
Ni1 P1 C17A C19A -73.0(12) . . . . ?
Ni1 P2 C27 C28 -73.0(11) . . . . ?
Ni1 P2 C27 C29 57.7(10) . . . . ?
Ni1 P2 C30 C31 159.0(10) . . . . ?
Ni1 P2 C30 C32 26.5(16) . . . . ?
Ni1 P2 C26 N2 45.0(4) . . . . ?
Ni1 P2 C27A C28A -153.7(12) . . . . ?
Ni1 P2 C27A C29A 72.5(11) . . . . ?
Ni1 P2 C30A C31A 171.9(11) . . . . ?
Ni1 P2 C30A C32A 47.7(16) . . . . ?
C14 P1 C17 C18 -72.7(14) . . . . ?
C14 P1 C17 C19 161.6(16) . . . . ?
C14 P1 C13 N1 175.4(6) . . . . ?
C17 P1 C14 C15 174.1(14) . . . . ?
C17 P1 C14 C16 -59.7(15) . . . . ?
C17 P1 C13 N1 -81.6(8) . . . . ?
C27 P2 C30 C31 -62.2(13) . . . . ?
C27 P2 C30 C32 165.3(14) . . . . ?
C27 P2 C26 N2 -94.0(5) . . . . ?
C30 P2 C27 C28 160.0(11) . . . . ?
C30 P2 C27 C29 -69.2(11) . . . . ?
C30 P2 C26 N2 163.4(6) . . . . ?
C1 C2 C3 La1 76.2(4) . . . . ?
C1 C2 C3 C4 -3.1(7) . . . . ?
C1 C2 C3 C20 176.2(4) . . . . ?
C1 C7 C8 C9 -179.7(5) . . . . ?
C1 C7 C12 N1 3.5(6) . . . . ?
C1 C7 C12 C11 -179.8(4) . . . . ?
C2 C1 C6 C5 -2.2(7) . . . . ?
C2 C1 C7 C8 -124.1(5) . . . . ?
C2 C1 C7 C12 57.4(6) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C2 C3 C20 C21 89.6(6) . . . . ?
C2 C3 C20 C25 -94.1(5) . . . . ?
C3 C4 C5 C6 2.1(9) . . . . ?
C3 C20 C21 C22 177.0(5) . . . . ?
C3 C20 C25 N2 4.6(6) . . . . ?
C3 C20 C25 C24 -176.5(4) . . . . ?
C4 C3 C20 C21 -91.2(6) . . . . ?
C4 C3 C20 C25 85.2(6) . . . . ?
C4 C5 C6 C1 -0.9(8) . . . . ?
C6 C1 C2 La1 80.3(4) . . . . ?
C6 C1 C2 C3 4.2(6) . . . . ?
C6 C1 C7 C8 59.4(6) . . . . ?
C6 C1 C7 C12 -119.0(5) . . . . ?
C7 C1 C2 La1 -96.2(4) . . . . ?
C7 C1 C2 C3 -172.4(4) . . . . ?
C7 C1 C6 C5 174.4(5) . . . . ?
C7 C8 C9 C10 0.2(8) . . . . ?
C8 C7 C12 N1 -174.9(4) . . . . ?
C8 C7 C12 C11 1.8(7) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C10 C11 C12 N1 175.3(5) . . . . ?
C10 C11 C12 C7 -1.2(7) . . . . ?
C12 N1 C13 P1 169.3(3) . . . . ?
C12 C7 C8 C9 -1.3(7) . . . . ?
C13 P1 C14 C15 -79.4(13) . . . . ?
C13 P1 C14 C16 46.8(14) . . . . ?
C13 P1 C17 C18 175.9(12) . . . . ?
C13 P1 C17 C19 50.1(16) . . . . ?
C13 P1 C14A C15A -168.9(10) . . . . ?
C13 P1 C14A C16A 57.3(10) . . . . ?
C13 P1 C17A C18A -179.5(8) . . . . ?
C13 P1 C17A C19A 55.1(11) . . . . ?
C13 N1 C12 C7 -172.0(4) . . . . ?
C13 N1 C12 C11 11.6(6) . . . . ?
C20 C3 C4 C5 -179.4(5) . . . . ?
C20 C21 C22 C23 0.1(9) . . . . ?
C21 C20 C25 N2 -179.1(5) . . . . ?
C21 C20 C25 C24 -0.2(7) . . . . ?
C21 C22 C23 C24 -1.6(9) . . . . ?
C22 C23 C24 C25 2.3(8) . . . . ?
C23 C24 C25 N2 177.5(5) . . . . ?
C23 C24 C25 C20 -1.4(7) . . . . ?
C25 N2 C26 P2 -179.3(3) . . . . ?
C25 C20 C21 C22 0.8(8) . . . . ?
C26 P2 C27 C28 53.5(11) . . . . ?
C26 P2 C27 C29 -175.7(9) . . . . ?
C26 P2 C30 C31 41.8(12) . . . . ?
C26 P2 C30 C32 -90.8(14) . . . . ?
C26 P2 C27A C28A -35.0(15) . . . . ?
C26 P2 C27A C29A -168.7(10) . . . . ?
C26 P2 C30A C31A 49.1(14) . . . . ?
C26 P2 C30A C32A -75.1(15) . . . . ?
C26 N2 C25 C20 -176.2(4) . . . . ?
C26 N2 C25 C24 5.1(7) . . . . ?
C33 C34 C35 C36 4(2) . . . . ?
C34 C33 C38 C37 5(2) . . . . ?
C34 C35 C36 C37 3(2) . . . . ?
C35 C36 C37 C38 -5(2) . . . . ?
C36 C37 C38 C33 1(2) . . . . ?
C38 C33 C34 C35 -8(2) . . . . ?
C33A C34A C35A C36A -45(5) . . . . ?
C34A C33A C38A C37A -2(6) . . . . ?
C34A C35A C36A C37A 34(6) . . . . ?
C35A C36A C37A C38A -10(7) . . . . ?
C36A C37A C38A C33A -7(7) . . . . ?
C38A C33A C34A C35A 30(6) . . . . ?
C14A P1 C13 N1 160.9(5) . . . . ?
C14A P1 C17A C18A -79.3(10) . . . . ?
C14A P1 C17A C19A 155.4(11) . . . . ?
C17A P1 C13 N1 -91.6(6) . . . . ?
C17A P1 C14A C15A 86.4(11) . . . . ?
C17A P1 C14A C16A -47.5(11) . . . . ?
C27A P2 C26 N2 -74.0(6) . . . . ?
C27A P2 C30A C31A -65.5(14) . . . . ?
C27A P2 C30A C32A 170.3(14) . . . . ?
C30A P2 C26 N2 172.7(6) . . . . ?
C30A P2 C27A C28A 78.9(15) . . . . ?
C30A P2 C27A C29A -54.8(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20231009c
_database_code_depnum_ccdc_archive 'CCDC 2484847'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2025-09-03 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_audit_creation_date             2023-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H90 La2 N4 Ni2 P4, 2(C7 H8)'
_chemical_formula_sum            'C78 H106 La2 N4 Ni2 P4'
_chemical_formula_weight         1618.78
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8479(5)
_cell_length_b                   20.5016(7)
_cell_length_c                   14.9962(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.0530(10)
_cell_angle_gamma                90
_cell_volume                     3661.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6483
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.442
_cell_measurement_theta_min      2.469
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1490 before and 0.0803 after correction.
The Ratio of minimum to maximum transmission is 0.6042.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_mounting_method   
'Crystals were removed from the crystallisation vial and immediately coated with polybutenes oil (CAS: 9003-29-6) on a glass slide. A suitable single crystal coated with polybutenes oil as less as possible was sealed in capillary tube filled with argon. The capillary tube with single crystal was mounted on copper pin with solid paraffin.'
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            123124
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.044
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7352
_reflns_number_total             8413
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8413
_refine_ls_number_restraints     239
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+2.5436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39-C33 = C39A-C33A
 1.5 with sigma of 0.01
 C39-C34 \\sim C39-C38
 with sigma of 0.02
3. Restrained planarity
 C33A, C38A, C34A, C39A, C37A, C35A, C36A
 with sigma of 0.1
 C33, C34, C35, C38, C39, C36, C37
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C33 \\sim C34 \\sim C35 \\sim C38 \\sim C39 \\sim C36 \\sim C37 \\sim C38A
\\sim C33A \\sim C34A \\sim C39A \\sim C37A \\sim C35A \\sim C36A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(C33A)=Sof(C38A)=Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(H36A)=
 Sof(C35A)=Sof(H35A)=Sof(C34A)=Sof(H34A)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=1-FVAR(1)
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=
 Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C30(H30), C27(H27), C14(H14), C17(H17)
6.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C13(H13A,H13B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C21(H21), C10(H10), C24(H24), C9(H9), C4(H4), C22(H22),
 C5(H5), C8(H8), C6(H6), C23(H23), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C38A(H38A), C37A(H37A), C36A(H36A), C35A(H35A), C34A(H34A)
6.d Fitted hexagon refined as free rotating group:
 C33(C34,C35,C36,C37,C38), C33A(C38A,C37A,C36A,C35A,C34A)
6.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C16(H16A,H16B,H16C), C32(H32A,H32B,
 H32C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
La1 La 0.35514(2) 0.45571(2) 0.40060(2) 0.02192(4) Uani 1 1 d . . . . .
Ni1 Ni 0.46660(2) 0.52308(2) 0.33164(2) 0.02227(6) Uani 1 1 d . . . . .
P1 P 0.34341(5) 0.60106(3) 0.28868(4) 0.02400(11) Uani 1 1 d . . . . .
P2 P 0.48368(5) 0.44481(3) 0.23969(4) 0.02546(12) Uani 1 1 d . . . . .
N2 N 0.42512(16) 0.35522(8) 0.35010(13) 0.0267(4) Uani 1 1 d . . . . .
N1 N 0.18186(15) 0.50923(9) 0.28181(13) 0.0282(4) Uani 1 1 d . . . . .
C20 C 0.37193(19) 0.27911(11) 0.44922(16) 0.0286(5) Uani 1 1 d . . . . .
C25 C 0.43582(18) 0.29400(10) 0.39216(15) 0.0267(4) Uani 1 1 d . . . . .
C26 C 0.4912(2) 0.36158(10) 0.28975(16) 0.0287(5) Uani 1 1 d . . . . .
H26A H 0.463376 0.329881 0.236167 0.034 Uiso 1 1 calc R U . . .
H26B H 0.570518 0.350817 0.328364 0.034 Uiso 1 1 calc R U . . .
C2 C 0.19995(18) 0.34754(10) 0.36823(16) 0.0282(5) Uani 1 1 d . . . . .
H2 H 0.188745 0.325700 0.309468 0.034 Uiso 1 1 calc R U . . .
C3 C 0.28750(19) 0.32677(11) 0.45316(16) 0.0289(5) Uani 1 1 d . . . . .
C30 C 0.3756(2) 0.43455(11) 0.11605(16) 0.0348(5) Uani 1 1 d . . . . .
H30 H 0.364717 0.478298 0.084365 0.042 Uiso 1 1 calc R U . . .
C11 C -0.0067(2) 0.50547(11) 0.15043(17) 0.0334(5) Uani 1 1 d . . . . .
H11 H 0.008226 0.543370 0.120761 0.040 Uiso 1 1 calc R U . . .
C13 C 0.19822(19) 0.56863(11) 0.23418(16) 0.0300(5) Uani 1 1 d . . . . .
H13A H 0.144957 0.602444 0.237831 0.036 Uiso 1 1 calc R U . . .
H13B H 0.180815 0.559084 0.165360 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3929(2) 0.22244(11) 0.50433(17) 0.0344(5) Uani 1 1 d . . . . .
H21 H 0.352731 0.214851 0.545163 0.041 Uiso 1 1 calc R U . . .
C1 C 0.12957(18) 0.39916(11) 0.36829(16) 0.0284(5) Uani 1 1 d . . . . .
C7 C 0.04628(18) 0.42554(11) 0.27687(16) 0.0276(4) Uani 1 1 d . . . . .
C12 C 0.07639(18) 0.48233(10) 0.23672(16) 0.0275(4) Uani 1 1 d . . . . .
C27 C 0.6181(2) 0.44844(12) 0.22040(18) 0.0355(5) Uani 1 1 d . . . . .
H27 H 0.619932 0.411110 0.178110 0.043 Uiso 1 1 calc R U . . .
C10 C -0.1091(2) 0.47428(12) 0.10814(18) 0.0347(5) Uani 1 1 d . . . . .
H10 H -0.162638 0.491446 0.050226 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5102(2) 0.24508(11) 0.38601(17) 0.0328(5) Uani 1 1 d . . . . .
H24 H 0.549539 0.251202 0.344192 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3485(2) 0.65725(11) 0.19318(16) 0.0291(5) Uani 1 1 d . . . . .
H14 H 0.281455 0.686562 0.174617 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3063(2) 0.62218(12) 0.45707(17) 0.0346(5) Uani 1 1 d . . . . .
H19A H 0.233446 0.600514 0.427013 0.052 Uiso 1 1 calc R U . . .
H19B H 0.303115 0.652793 0.506167 0.052 Uiso 1 1 calc R U . . .
H19C H 0.364541 0.589427 0.487136 0.052 Uiso 1 1 calc R U . . .
C9 C -0.13570(19) 0.41911(12) 0.14754(18) 0.0348(5) Uani 1 1 d . . . . .
H9 H -0.206224 0.398101 0.117607 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2967(2) 0.35647(12) 0.53914(17) 0.0346(5) Uani 1 1 d . . . . .
H4 H 0.353418 0.342445 0.597586 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4711(2) 0.17676(12) 0.50101(19) 0.0409(6) Uani 1 1 d . . . . .
H22 H 0.485840 0.138617 0.539759 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2241(2) 0.40642(13) 0.54101(18) 0.0388(6) Uani 1 1 d . . . . .
H5 H 0.230323 0.425254 0.600672 0.047 Uiso 1 1 calc R U . . .
C8 C -0.05607(19) 0.39514(12) 0.23250(17) 0.0324(5) Uani 1 1 d . . . . .
H8 H -0.072509 0.356959 0.260655 0.039 Uiso 1 1 calc R U . . .
C28 C 0.7196(2) 0.44240(14) 0.3156(2) 0.0447(6) Uani 1 1 d . . . . .
H28A H 0.787459 0.456887 0.306194 0.067 Uiso 1 1 calc R U . . .
H28B H 0.728523 0.396807 0.336751 0.067 Uiso 1 1 calc R U . . .
H28C H 0.707634 0.469661 0.364573 0.067 Uiso 1 1 calc R U . . .
C17 C 0.33415(19) 0.65923(11) 0.38068(16) 0.0285(5) Uani 1 1 d . . . . .
H17 H 0.410674 0.678420 0.413440 0.034 Uiso 1 1 calc R U . . .
C6 C 0.1431(2) 0.42871(12) 0.45636(17) 0.0336(5) Uani 1 1 d . . . . .
H6 H 0.096347 0.464250 0.457824 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4540(2) 0.69975(12) 0.23093(19) 0.0391(6) Uani 1 1 d . . . . .
H16A H 0.458163 0.721469 0.290390 0.059 Uiso 1 1 calc R U . . .
H16B H 0.450826 0.732661 0.182577 0.059 Uiso 1 1 calc R U . . .
H16C H 0.520604 0.672346 0.243995 0.059 Uiso 1 1 calc R U . . .
C32 C 0.2639(2) 0.41572(13) 0.12269(19) 0.0443(6) Uani 1 1 d . . . . .
H32A H 0.270531 0.372463 0.152149 0.067 Uiso 1 1 calc R U . . .
H32B H 0.205194 0.414798 0.058010 0.067 Uiso 1 1 calc R U . . .
H32C H 0.244105 0.447789 0.162175 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2523(2) 0.71643(12) 0.34319(19) 0.0402(6) Uani 1 1 d . . . . .
H18A H 0.273717 0.742137 0.297667 0.060 Uiso 1 1 calc R U . . .
H18B H 0.254967 0.744121 0.397273 0.060 Uiso 1 1 calc R U . . .
H18C H 0.175943 0.699584 0.310670 0.060 Uiso 1 1 calc R U . . .
C15 C 0.3451(2) 0.62096(12) 0.10345(17) 0.0387(6) Uani 1 1 d . . . . .
H15A H 0.410773 0.592356 0.119911 0.058 Uiso 1 1 calc R U . . .
H15B H 0.345896 0.652489 0.054589 0.058 Uiso 1 1 calc R U . . .
H15C H 0.276453 0.594698 0.078137 0.058 Uiso 1 1 calc R U . . .
C23 C 0.5269(2) 0.18832(11) 0.43980(19) 0.0379(6) Uani 1 1 d . . . . .
H23 H 0.578117 0.156553 0.434429 0.045 Uiso 1 1 calc R U . . .
C29 C 0.6231(3) 0.51167(15) 0.1688(3) 0.0558(8) Uani 1 1 d . . . . .
H29A H 0.620477 0.548898 0.208935 0.084 Uiso 1 1 calc R U . . .
H29B H 0.559050 0.513733 0.107335 0.084 Uiso 1 1 calc R U . . .
H29C H 0.693178 0.513073 0.157109 0.084 Uiso 1 1 calc R U . . .
C31 C 0.4054(3) 0.38711(14) 0.05071(19) 0.0526(8) Uani 1 1 d . . . . .
H31A H 0.473770 0.401975 0.042620 0.079 Uiso 1 1 calc R U . . .
H31B H 0.343473 0.385348 -0.012213 0.079 Uiso 1 1 calc R U . . .
H31C H 0.417881 0.343565 0.079798 0.079 Uiso 1 1 calc R U . . .
C33 C 0.0469(2) 0.30123(15) 0.59592(18) 0.0642(10) Uani 0.860(4) 1 d DG U P A 1
C34 C 0.1293(3) 0.25328(14) 0.6262(2) 0.0715(11) Uani 0.860(4) 1 d DG U P A 1
H34 H 0.126902 0.217436 0.585389 0.086 Uiso 0.860(4) 1 calc R U P A 1
C35 C 0.2151(2) 0.25779(15) 0.7164(2) 0.0783(12) Uani 0.860(4) 1 d G U P A 1
H35 H 0.271437 0.225023 0.737090 0.094 Uiso 0.860(4) 1 calc R U P A 1
C36 C 0.2186(3) 0.31024(18) 0.77614(19) 0.0820(13) Uani 0.860(4) 1 d G U P A 1
H36 H 0.277266 0.313322 0.837730 0.098 Uiso 0.860(4) 1 calc R U P A 1
C37 C 0.1362(3) 0.35819(16) 0.7458(2) 0.0784(12) Uani 0.860(4) 1 d G U P A 1
H37 H 0.138560 0.394035 0.786670 0.094 Uiso 0.860(4) 1 calc R U P A 1
C38 C 0.0503(3) 0.35368(13) 0.6557(2) 0.0717(11) Uani 0.860(4) 1 d DG U P A 1
H38 H -0.005976 0.386448 0.634969 0.086 Uiso 0.860(4) 1 calc R U P A 1
C39 C -0.0436(4) 0.2976(3) 0.4976(4) 0.0992(18) Uani 0.860(4) 1 d D U P A 1
H39A H -0.016307 0.272730 0.454942 0.149 Uiso 0.860(4) 1 calc R U P A 1
H39B H -0.063828 0.341794 0.472052 0.149 Uiso 0.860(4) 1 calc R U P A 1
H39C H -0.109695 0.275936 0.501517 0.149 Uiso 0.860(4) 1 calc R U P A 1
H H 0.544(2) 0.5139(14) 0.436(2) 0.048(8) Uiso 1 1 d . . . . .
C33A C 0.1678(14) 0.2948(10) 0.7158(12) 0.071(2) Uani 0.140(4) 1 d DG U P A 2
C38A C 0.1242(17) 0.2627(9) 0.6278(15) 0.067(3) Uani 0.140(4) 1 d G U P A 2
H38A H 0.155437 0.222299 0.619267 0.080 Uiso 0.140(4) 1 calc R U P A 2
C37A C 0.0349(17) 0.2898(10) 0.5522(12) 0.071(3) Uani 0.140(4) 1 d G U P A 2
H37A H 0.005150 0.267916 0.492073 0.085 Uiso 0.140(4) 1 calc R U P A 2
C36A C -0.0108(14) 0.3490(10) 0.5647(12) 0.075(3) Uani 0.140(4) 1 d G U P A 2
H36A H -0.071781 0.367478 0.513039 0.090 Uiso 0.140(4) 1 calc R U P A 2
C35A C 0.0328(19) 0.3810(9) 0.6527(16) 0.076(3) Uani 0.140(4) 1 d G U P A 2
H35A H 0.001576 0.421424 0.661199 0.091 Uiso 0.140(4) 1 calc R U P A 2
C34A C 0.1221(18) 0.3539(10) 0.7282(12) 0.072(3) Uani 0.140(4) 1 d G U P A 2
H34A H 0.151864 0.375808 0.788395 0.087 Uiso 0.140(4) 1 calc R U P A 2
C39A C 0.260(2) 0.2621(16) 0.796(2) 0.092(6) Uani 0.140(4) 1 d D U P A 2
H39D H 0.273314 0.218726 0.774765 0.138 Uiso 0.140(4) 1 calc R U P A 2
H39E H 0.238388 0.257939 0.851538 0.138 Uiso 0.140(4) 1 calc R U P A 2
H39F H 0.328537 0.288277 0.813129 0.138 Uiso 0.140(4) 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
La1 La1 4.2081(3) 3_666 ?
La1 Ni1 2.4778(3) . ?
La1 P1 3.3955(5) . ?
La1 P2 3.4047(6) . ?
La1 N2 2.4775(18) . ?
La1 N1 2.5211(18) . ?
La1 C2 2.899(2) . ?
La1 C3 2.980(2) . ?
La1 C1 2.987(2) . ?
La1 H 2.57(3) . ?
Ni1 P1 2.1703(6) . ?
Ni1 P2 2.1797(6) . ?
Ni1 H 1.52(3) . ?
P1 C13 1.856(2) . ?
P1 C14 1.858(2) . ?
P1 C17 1.861(2) . ?
P2 C26 1.852(2) . ?
P2 C30 1.864(2) . ?
P2 C27 1.856(3) . ?
N2 C25 1.388(3) . ?
N2 C26 1.460(3) . ?
N1 C13 1.466(3) . ?
N1 C12 1.382(3) . ?
C20 C25 1.424(3) . ?
C20 C3 1.477(3) . ?
C20 C21 1.392(3) . ?
C25 C24 1.412(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.412(3) . ?
C2 C1 1.392(3) . ?
C3 C4 1.390(3) . ?
C30 H30 1.0000 . ?
C30 C32 1.526(4) . ?
C30 C31 1.527(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.415(3) . ?
C11 C10 1.384(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C1 C7 1.488(3) . ?
C1 C6 1.403(3) . ?
C7 C12 1.429(3) . ?
C7 C8 1.380(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.535(4) . ?
C27 C29 1.523(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.377(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(3) . ?
C14 H14 1.0000 . ?
C14 C16 1.530(3) . ?
C14 C15 1.524(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C17 1.525(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.390(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(4) . ?
C8 H8 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.534(3) . ?
C6 H6 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 H23 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C33 C39 1.497(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C33A C38A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A C39A 1.489(10) . ?
C38A H38A 0.9500 . ?
C38A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 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
La1 La1 H 30.6(7) 3_666 . ?
Ni1 La1 La1 63.837(7) . 3_666 ?
Ni1 La1 P1 39.635(12) . . ?
Ni1 La1 P2 39.707(11) . . ?
Ni1 La1 N1 87.59(4) . . ?
Ni1 La1 C2 145.64(5) . . ?
Ni1 La1 C3 151.23(5) . . ?
Ni1 La1 C1 145.71(4) . . ?
Ni1 La1 H 34.9(6) . . ?
P1 La1 La1 80.489(10) . 3_666 ?
P1 La1 P2 69.549(13) . . ?
P1 La1 H 63.8(6) . . ?
P2 La1 La1 89.717(11) . 3_666 ?
P2 La1 H 60.4(7) . . ?
N2 La1 La1 104.44(4) . 3_666 ?
N2 La1 Ni1 90.17(4) . . ?
N2 La1 P1 122.18(4) . . ?
N2 La1 P2 53.17(4) . . ?
N2 La1 N1 118.13(6) . . ?
N2 La1 C2 67.56(6) . . ?
N2 La1 C3 61.21(6) . . ?
N2 La1 C1 93.96(6) . . ?
N2 La1 H 91.5(7) . . ?
N1 La1 La1 128.63(4) . 3_666 ?
N1 La1 P1 53.50(4) . . ?
N1 La1 P2 93.58(5) . . ?
N1 La1 C2 81.10(6) . . ?
N1 La1 C3 107.77(6) . . ?
N1 La1 C1 60.58(6) . . ?
N1 La1 H 117.3(7) . . ?
C2 La1 La1 144.95(4) . 3_666 ?
C2 La1 P1 133.52(4) . . ?
C2 La1 P2 108.50(5) . . ?
C2 La1 C3 27.75(6) . . ?
C2 La1 C1 27.31(6) . . ?
C2 La1 H 157.7(7) . . ?
C3 La1 La1 117.62(4) . 3_666 ?
C3 La1 P1 161.10(4) . . ?
C3 La1 P2 113.36(5) . . ?
C3 La1 C1 48.48(6) . . ?
C3 La1 H 134.6(7) . . ?
C1 La1 La1 145.95(4) . 3_666 ?
C1 La1 P1 113.59(4) . . ?
C1 La1 P2 123.97(5) . . ?
C1 La1 H 174.5(7) . . ?
La1 Ni1 H 76.0(11) . . ?
P1 Ni1 La1 93.624(18) . . ?
P1 Ni1 P2 126.15(2) . . ?
P1 Ni1 H 121.3(11) . . ?
P2 Ni1 La1 93.723(18) . . ?
P2 Ni1 H 112.2(11) . . ?
Ni1 P1 La1 46.741(13) . . ?
C13 P1 La1 75.76(7) . . ?
C13 P1 Ni1 111.54(7) . . ?
C13 P1 C14 101.71(10) . . ?
C13 P1 C17 102.86(11) . . ?
C14 P1 La1 156.52(8) . . ?
C14 P1 Ni1 116.93(8) . . ?
C14 P1 C17 101.80(10) . . ?
C17 P1 La1 101.49(7) . . ?
C17 P1 Ni1 119.64(7) . . ?
Ni1 P2 La1 46.570(13) . . ?
C26 P2 La1 74.84(7) . . ?
C26 P2 Ni1 115.09(7) . . ?
C26 P2 C30 101.83(11) . . ?
C26 P2 C27 100.97(11) . . ?
C30 P2 La1 109.51(9) . . ?
C30 P2 Ni1 119.86(8) . . ?
C27 P2 La1 146.61(9) . . ?
C27 P2 Ni1 112.93(8) . . ?
C27 P2 C30 103.79(12) . . ?
C25 N2 La1 126.75(15) . . ?
C25 N2 C26 112.40(18) . . ?
C26 N2 La1 118.49(13) . . ?
C13 N1 La1 117.10(13) . . ?
C12 N1 La1 127.99(14) . . ?
C12 N1 C13 112.76(18) . . ?
C25 C20 C3 118.68(19) . . ?
C21 C20 C25 120.6(2) . . ?
C21 C20 C3 120.6(2) . . ?
N2 C25 C20 119.1(2) . . ?
N2 C25 C24 124.5(2) . . ?
C24 C25 C20 116.4(2) . . ?
P2 C26 H26A 109.1 . . ?
P2 C26 H26B 109.1 . . ?
N2 C26 P2 112.31(15) . . ?
N2 C26 H26A 109.1 . . ?
N2 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
La1 C2 H2 111.8 . . ?
C3 C2 La1 79.32(12) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 La1 79.88(12) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.8(2) . . ?
C20 C3 La1 106.54(13) . . ?
C2 C3 La1 72.93(12) . . ?
C2 C3 C20 120.8(2) . . ?
C4 C3 La1 85.70(13) . . ?
C4 C3 C20 121.3(2) . . ?
C4 C3 C2 117.8(2) . . ?
P2 C30 H30 106.9 . . ?
C32 C30 P2 109.34(17) . . ?
C32 C30 H30 106.9 . . ?
C32 C30 C31 110.4(2) . . ?
C31 C30 P2 115.96(19) . . ?
C31 C30 H30 106.9 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.7(2) . . ?
P1 C13 H13A 109.0 . . ?
P1 C13 H13B 109.0 . . ?
N1 C13 P1 112.78(15) . . ?
N1 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.2 . . ?
C2 C1 La1 72.81(12) . . ?
C2 C1 C7 121.2(2) . . ?
C2 C1 C6 118.5(2) . . ?
C7 C1 La1 109.06(13) . . ?
C6 C1 La1 84.83(13) . . ?
C6 C1 C7 120.2(2) . . ?
C12 C7 C1 117.99(19) . . ?
C8 C7 C1 120.4(2) . . ?
C8 C7 C12 121.6(2) . . ?
N1 C12 C11 125.3(2) . . ?
N1 C12 C7 119.33(19) . . ?
C11 C12 C7 115.3(2) . . ?
P2 C27 H27 108.3 . . ?
C28 C27 P2 111.55(17) . . ?
C28 C27 H27 108.3 . . ?
C29 C27 P2 109.44(18) . . ?
C29 C27 H27 108.3 . . ?
C29 C27 C28 110.9(2) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 C11 121.9(2) . . ?
C9 C10 H10 119.0 . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.3(2) . . ?
C23 C24 H24 119.4 . . ?
P1 C14 H14 108.2 . . ?
C16 C14 P1 110.52(15) . . ?
C16 C14 H14 108.2 . . ?
C15 C14 P1 112.35(16) . . ?
C15 C14 H14 108.2 . . ?
C15 C14 C16 109.4(2) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C10 C9 H9 121.1 . . ?
C10 C9 C8 117.9(2) . . ?
C8 C9 H9 121.1 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(2) . . ?
C5 C4 H4 119.4 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.2(2) . . ?
C23 C22 H22 120.9 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C7 C8 C9 121.5(2) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P1 C17 H17 106.9 . . ?
C19 C17 P1 109.64(15) . . ?
C19 C17 H17 106.9 . . ?
C19 C17 C18 109.5(2) . . ?
C18 C17 P1 116.36(16) . . ?
C18 C17 H17 106.9 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.7(2) . . ?
C22 C23 H23 119.2 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C39 120.1(3) . . ?
C38 C33 C39 119.9(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38A C33A C34A 120.0 . . ?
C38A C33A C39A 118(2) . . ?
C34A C33A C39A 122(2) . . ?
C33A C38A H38A 120.0 . . ?
C37A C38A C33A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C39A H39D 109.5 . . ?
C33A C39A H39E 109.5 . . ?
C33A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 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
La1 P1 C13 N1 7.26(15) . . . . ?
La1 P1 C14 C16 -109.8(2) . . . . ?
La1 P1 C14 C15 12.7(3) . . . . ?
La1 P1 C17 C19 -13.84(17) . . . . ?
La1 P1 C17 C18 -138.80(17) . . . . ?
La1 P2 C26 N2 8.41(14) . . . . ?
La1 P2 C30 C32 -15.01(18) . . . . ?
La1 P2 C30 C31 -140.60(19) . . . . ?
La1 P2 C27 C28 16.3(3) . . . . ?
La1 P2 C27 C29 -106.9(2) . . . . ?
La1 N2 C25 C20 21.1(3) . . . . ?
La1 N2 C25 C24 -156.14(17) . . . . ?
La1 N2 C26 P2 -12.7(2) . . . . ?
La1 N1 C13 P1 -10.7(2) . . . . ?
La1 N1 C12 C11 -158.71(18) . . . . ?
La1 N1 C12 C7 19.7(3) . . . . ?
La1 C2 C3 C20 -99.43(19) . . . . ?
La1 C2 C3 C4 75.51(19) . . . . ?
La1 C2 C1 C7 102.26(19) . . . . ?
La1 C2 C1 C6 -74.00(19) . . . . ?
La1 C3 C4 C5 66.2(2) . . . . ?
La1 C1 C7 C12 -16.4(2) . . . . ?
La1 C1 C7 C8 162.91(17) . . . . ?
La1 C1 C6 C5 -67.8(2) . . . . ?
Ni1 P1 C13 N1 37.91(19) . . . . ?
Ni1 P1 C14 C16 -69.30(18) . . . . ?
Ni1 P1 C14 C15 53.20(19) . . . . ?
Ni1 P1 C17 C19 -60.29(18) . . . . ?
Ni1 P1 C17 C18 174.74(15) . . . . ?
Ni1 P2 C26 N2 32.43(18) . . . . ?
Ni1 P2 C30 C32 -65.40(18) . . . . ?
Ni1 P2 C30 C31 169.01(17) . . . . ?
Ni1 P2 C27 C28 60.66(19) . . . . ?
Ni1 P2 C27 C29 -62.5(2) . . . . ?
N2 C25 C24 C23 171.6(2) . . . . ?
C20 C25 C24 C23 -5.6(3) . . . . ?
C20 C3 C4 C5 173.0(2) . . . . ?
C20 C21 C22 C23 -1.2(4) . . . . ?
C25 N2 C26 P2 -176.50(15) . . . . ?
C25 C20 C3 La1 -22.5(2) . . . . ?
C25 C20 C3 C2 57.2(3) . . . . ?
C25 C20 C3 C4 -117.6(2) . . . . ?
C25 C20 C21 C22 -4.1(4) . . . . ?
C25 C24 C23 C22 0.6(4) . . . . ?
C26 P2 C30 C32 62.91(19) . . . . ?
C26 P2 C30 C31 -62.7(2) . . . . ?
C26 P2 C27 C28 -62.77(19) . . . . ?
C26 P2 C27 C29 174.1(2) . . . . ?
C26 N2 C25 C20 -176.82(19) . . . . ?
C26 N2 C25 C24 6.0(3) . . . . ?
C2 C3 C4 C5 -2.0(3) . . . . ?
C2 C1 C7 C12 -97.4(3) . . . . ?
C2 C1 C7 C8 81.9(3) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
C3 C20 C25 N2 6.5(3) . . . . ?
C3 C20 C25 C24 -176.1(2) . . . . ?
C3 C20 C21 C22 179.4(2) . . . . ?
C3 C2 C1 La1 70.62(19) . . . . ?
C3 C2 C1 C7 172.9(2) . . . . ?
C3 C2 C1 C6 -3.4(3) . . . . ?
C3 C4 C5 C6 -1.8(4) . . . . ?
C30 P2 C26 N2 -98.86(17) . . . . ?
C30 P2 C27 C28 -168.00(18) . . . . ?
C30 P2 C27 C29 68.9(2) . . . . ?
C11 C10 C9 C8 0.2(4) . . . . ?
C13 P1 C14 C16 168.98(17) . . . . ?
C13 P1 C14 C15 -68.52(19) . . . . ?
C13 P1 C17 C19 63.98(18) . . . . ?
C13 P1 C17 C18 -61.0(2) . . . . ?
C13 N1 C12 C11 3.9(3) . . . . ?
C13 N1 C12 C7 -177.7(2) . . . . ?
C21 C20 C25 N2 -170.1(2) . . . . ?
C21 C20 C25 C24 7.4(3) . . . . ?
C21 C20 C3 La1 154.05(18) . . . . ?
C21 C20 C3 C2 -126.3(2) . . . . ?
C21 C20 C3 C4 58.9(3) . . . . ?
C21 C22 C23 C24 3.0(4) . . . . ?
C1 C2 C3 La1 -70.91(19) . . . . ?
C1 C2 C3 C20 -170.3(2) . . . . ?
C1 C2 C3 C4 4.6(3) . . . . ?
C1 C7 C12 N1 2.1(3) . . . . ?
C1 C7 C12 C11 -179.3(2) . . . . ?
C1 C7 C8 C9 179.4(2) . . . . ?
C7 C1 C6 C5 -176.8(2) . . . . ?
C12 N1 C13 P1 -175.36(16) . . . . ?
C12 C11 C10 C9 -0.1(4) . . . . ?
C12 C7 C8 C9 -1.3(4) . . . . ?
C27 P2 C26 N2 154.36(16) . . . . ?
C27 P2 C30 C32 167.48(17) . . . . ?
C27 P2 C30 C31 41.9(2) . . . . ?
C10 C11 C12 N1 177.8(2) . . . . ?
C10 C11 C12 C7 -0.7(3) . . . . ?
C10 C9 C8 C7 0.4(4) . . . . ?
C14 P1 C13 N1 163.30(17) . . . . ?
C14 P1 C17 C19 169.07(16) . . . . ?
C14 P1 C17 C18 44.1(2) . . . . ?
C4 C5 C6 C1 3.1(4) . . . . ?
C8 C7 C12 N1 -177.2(2) . . . . ?
C8 C7 C12 C11 1.4(3) . . . . ?
C17 P1 C13 N1 -91.54(18) . . . . ?
C17 P1 C14 C16 62.98(19) . . . . ?
C17 P1 C14 C15 -174.52(18) . . . . ?
C6 C1 C7 C12 78.8(3) . . . . ?
C6 C1 C7 C8 -101.9(3) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C39 C33 C34 C35 178.0(3) . . . . ?
C39 C33 C38 C37 -178.0(3) . . . . ?
C33A C38A C37A C36A 0.0 . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
C38A C37A C36A C35A 0.0 . . . . ?
C37A C36A C35A C34A 0.0 . . . . ?
C36A C35A C34A C33A 0.0 . . . . ?
C34A C33A C38A C37A 0.0 . . . . ?
C39A C33A C38A C37A 177.2(16) . . . . ?
C39A C33A C34A C35A -177.1(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20231108d
_database_code_depnum_ccdc_archive 'CCDC 2518298'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2025-12-23 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_audit_creation_date             2023-11-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H52 I La N2 O P2'
_chemical_formula_sum            'C36 H52 I La N2 O P2'
_chemical_formula_weight         856.54
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0776(7)
_cell_length_b                   17.6945(12)
_cell_length_c                   19.5440(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.566(2)
_cell_angle_gamma                90
_cell_volume                     3829.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9601
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      29.599
_cell_measurement_theta_min      2.974
_shelx_estimated_absorpt_T_max   0.778
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    2.034
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1062 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.6569.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_mounting_method   
'Crystals were removed from the crystallisation vial and immediately coated with polybutenes oil (CAS: 9003-29-6) on a glass slide. A suitable single crystal coated with polybutenes oil as less as possible was sealed in capillary tube filled with argon. The capillary tube with single crystal was mounted on copper pin with solid paraffin.'
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            175506
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.559
_diffrn_reflns_theta_min         2.527
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8536
_reflns_number_total             11658
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         11658
_refine_ls_number_restraints     377
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.100
_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)+(0.0197P)²+5.2780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C27A \\sim C28A
\\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim P2 \\sim O1 \\sim C33 \\sim
C34 \\sim C35 \\sim C36 \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim P1
\\sim C17 \\sim C18 \\sim C19 \\sim C17A \\sim C18A \\sim C19A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{P2, C27A, C28A, C29A, C30A, C31A, C32A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P2, C27, C28, C29, C30, C31, C32}
{O1, C33A, C34A, C35A, C36A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1, C33, C34, C35, C36}
4. Others
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=
 Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=FVAR(1)
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31D)=
 Sof(H31E)=Sof(H31F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(2)
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(2)
 Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=
 Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=1-FVAR(3)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=FVAR(3)
 Sof(I1A)=1-FVAR(4)
 Sof(I1)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C14(H14), C17(H17), C17A(H17A), C27A(H27A), C30A(H30A)
5.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C13(H13A,
 H13B), C26(H26A,H26B), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D),
 C36A(H36C,H36D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C21(H21),
 C22(H22), C23(H23), C24(H24)
5.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C28A(H28D,H28E,H28F),
 C29A(H29D,H29E,H29F), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
La1 La 0.43725(2) 0.25193(2) 0.40556(2) 0.03594(5) Uani 1 1 d . . . . .
I1 I 0.2857(5) 0.2159(2) 0.5410(2) 0.0851(7) Uani 0.626(19) 1 d . . P A 1
P1 P 0.46757(8) 0.22014(6) 0.24516(4) 0.04834(19) Uani 1 1 d . U . . .
P2 P 0.19162(7) 0.32097(5) 0.34650(5) 0.0491(2) Uani 1 1 d D U . . .
C27 C 0.1103(15) 0.3104(11) 0.2620(7) 0.063(3) Uani 0.48(3) 1 d D U P B 1
H27 H 0.172712 0.293692 0.230748 0.076 Uiso 0.48(3) 1 calc R U P B 1
C28 C 0.0605(18) 0.3826(13) 0.2297(11) 0.083(4) Uani 0.48(3) 1 d D U P B 1
H28A H -0.002117 0.402511 0.257524 0.125 Uiso 0.48(3) 1 calc R U P B 1
H28B H 0.028037 0.371713 0.184747 0.125 Uiso 0.48(3) 1 calc R U P B 1
H28C H 0.124213 0.419097 0.226539 0.125 Uiso 0.48(3) 1 calc R U P B 1
C29 C 0.0193(18) 0.2474(12) 0.2605(10) 0.084(4) Uani 0.48(3) 1 d D U P B 1
H29A H 0.060003 0.199967 0.267519 0.127 Uiso 0.48(3) 1 calc R U P B 1
H29B H -0.022805 0.246829 0.216915 0.127 Uiso 0.48(3) 1 calc R U P B 1
H29C H -0.037381 0.254996 0.296132 0.127 Uiso 0.48(3) 1 calc R U P B 1
C30 C 0.1011(14) 0.3880(9) 0.3968(8) 0.065(3) Uani 0.48(3) 1 d D U P B 1
H30 H 0.070378 0.427107 0.365338 0.078 Uiso 0.48(3) 1 calc R U P B 1
C31 C 0.179(2) 0.4263(15) 0.4508(11) 0.078(4) Uani 0.48(3) 1 d D U P B 1
H31A H 0.213014 0.388954 0.481132 0.117 Uiso 0.48(3) 1 calc R U P B 1
H31B H 0.130035 0.460631 0.476324 0.117 Uiso 0.48(3) 1 calc R U P B 1
H31C H 0.242046 0.453744 0.429403 0.117 Uiso 0.48(3) 1 calc R U P B 1
C32 C -0.0086(14) 0.3477(13) 0.4269(10) 0.092(4) Uani 0.48(3) 1 d D U P B 1
H32A H -0.065403 0.335203 0.390697 0.138 Uiso 0.48(3) 1 calc R U P B 1
H32B H -0.046313 0.380481 0.459085 0.138 Uiso 0.48(3) 1 calc R U P B 1
H32C H 0.017681 0.302290 0.449691 0.138 Uiso 0.48(3) 1 calc R U P B 1
O1 O 0.3475(2) 0.11646(13) 0.38645(13) 0.0560(6) Uani 1 1 d D U . . .
C33 C 0.2225(5) 0.0919(4) 0.3824(5) 0.0666(19) Uani 0.815(12) 1 d D U P C 1
H33A H 0.185299 0.106169 0.338822 0.080 Uiso 0.815(12) 1 calc R U P C 1
H33B H 0.176971 0.114482 0.418879 0.080 Uiso 0.815(12) 1 calc R U P C 1
C34 C 0.2258(5) 0.0096(3) 0.3896(4) 0.0754(16) Uani 0.815(12) 1 d D U P C 1
H34A H 0.235130 -0.014778 0.345591 0.090 Uiso 0.815(12) 1 calc R U P C 1
H34B H 0.152996 -0.009127 0.410238 0.090 Uiso 0.815(12) 1 calc R U P C 1
C35 C 0.3372(6) -0.0038(4) 0.4368(4) 0.0773(17) Uani 0.815(12) 1 d D U P C 1
H35A H 0.315105 -0.003058 0.484478 0.093 Uiso 0.815(12) 1 calc R U P C 1
H35B H 0.374624 -0.051925 0.426869 0.093 Uiso 0.815(12) 1 calc R U P C 1
C36 C 0.4186(5) 0.0588(3) 0.4218(4) 0.0691(17) Uani 0.815(12) 1 d D U P C 1
H36A H 0.453905 0.078951 0.463959 0.083 Uiso 0.815(12) 1 calc R U P C 1
H36B H 0.483222 0.041488 0.393245 0.083 Uiso 0.815(12) 1 calc R U P C 1
N1 N 0.6011(2) 0.17938(15) 0.35423(13) 0.0427(6) Uani 1 1 d . . . . .
N2 N 0.4131(2) 0.38075(15) 0.36133(14) 0.0439(6) Uani 1 1 d . . . . .
C1 C 0.6897(3) 0.2506(2) 0.47238(16) 0.0457(6) Uani 1 1 d . . . . .
C2 C 0.6795(3) 0.31520(18) 0.43113(16) 0.0422(6) Uani 1 1 d . . . . .
H2 H 0.718333 0.315916 0.389528 0.051 Uiso 1 1 calc R U . . .
C3 C 0.6137(3) 0.37812(18) 0.45017(16) 0.0439(7) Uani 1 1 d . . . . .
C4 C 0.5588(4) 0.3777(2) 0.51367(19) 0.0620(10) Uani 1 1 d . . . . .
H4 H 0.513956 0.419219 0.527439 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5711(5) 0.3159(3) 0.55560(19) 0.0761(13) Uani 1 1 d . . . . .
H5 H 0.536150 0.316537 0.598316 0.091 Uiso 1 1 calc R U . . .
C6 C 0.6351(4) 0.2523(3) 0.53550(18) 0.0642(9) Uani 1 1 d . . . . .
H6 H 0.641318 0.210775 0.564503 0.077 Uiso 1 1 calc R U . . .
C7 C 0.7500(3) 0.1825(2) 0.44627(17) 0.0486(7) Uani 1 1 d . . . . .
C8 C 0.8521(3) 0.1530(3) 0.4791(2) 0.0667(11) Uani 1 1 d . . . . .
H8 H 0.881475 0.175897 0.519083 0.080 Uiso 1 1 calc R U . . .
C9 C 0.9113(4) 0.0905(3) 0.4540(3) 0.0812(14) Uani 1 1 d . . . . .
H9 H 0.979574 0.071309 0.476675 0.097 Uiso 1 1 calc R U . . .
C10 C 0.8677(4) 0.0576(3) 0.3955(3) 0.0822(14) Uani 1 1 d . . . . .
H10 H 0.907105 0.015524 0.378318 0.099 Uiso 1 1 calc R U . . .
C11 C 0.7658(4) 0.0852(2) 0.3608(2) 0.0675(11) Uani 1 1 d . . . . .
H11 H 0.738361 0.061518 0.320801 0.081 Uiso 1 1 calc R U . . .
C12 C 0.7036(3) 0.14849(19) 0.38519(18) 0.0487(7) Uani 1 1 d . . . . .
C13 C 0.5731(3) 0.1516(2) 0.28489(18) 0.0541(8) Uani 1 1 d . . . . .
H13A H 0.536243 0.101943 0.286680 0.065 Uiso 1 1 calc R U . . .
H13B H 0.646116 0.148127 0.258783 0.065 Uiso 1 1 calc R U . . .
C14 C 0.5692(3) 0.2809(2) 0.19530(18) 0.0585(9) Uani 1 1 d . . . . .
H14 H 0.606137 0.249526 0.160269 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6695(4) 0.3155(3) 0.2389(2) 0.0709(11) Uani 1 1 d . . . . .
H15A H 0.635541 0.348559 0.272273 0.106 Uiso 1 1 calc R U . . .
H15B H 0.722348 0.343787 0.210401 0.106 Uiso 1 1 calc R U . . .
H15C H 0.714447 0.276129 0.261872 0.106 Uiso 1 1 calc R U . . .
C16 C 0.4979(5) 0.3439(3) 0.1590(2) 0.0858(14) Uani 1 1 d . . . . .
H16A H 0.426621 0.322992 0.137255 0.129 Uiso 1 1 calc R U . . .
H16B H 0.547066 0.366902 0.125101 0.129 Uiso 1 1 calc R U . . .
H16C H 0.475109 0.381250 0.191832 0.129 Uiso 1 1 calc R U . . .
C20 C 0.5971(3) 0.44136(18) 0.40071(17) 0.0437(7) Uani 1 1 d . . . . .
C21 C 0.6818(3) 0.4985(2) 0.3971(2) 0.0632(10) Uani 1 1 d . . . . .
H21 H 0.748998 0.497789 0.426667 0.076 Uiso 1 1 calc R U . . .
C22 C 0.6684(4) 0.5571(2) 0.3499(3) 0.0761(12) Uani 1 1 d . . . . .
H22 H 0.724832 0.595886 0.348297 0.091 Uiso 1 1 calc R U . . .
C23 C 0.5705(4) 0.5562(2) 0.3061(2) 0.0690(11) Uani 1 1 d . . . . .
H23 H 0.561333 0.594511 0.273755 0.083 Uiso 1 1 calc R U . . .
C24 C 0.4846(3) 0.4998(2) 0.3085(2) 0.0559(8) Uani 1 1 d . . . . .
H24 H 0.418676 0.501242 0.277975 0.067 Uiso 1 1 calc R U . . .
C25 C 0.4944(3) 0.44005(17) 0.35619(16) 0.0424(6) Uani 1 1 d . . . . .
C26 C 0.3032(3) 0.3905(2) 0.3190(2) 0.0535(8) Uani 1 1 d . . . . .
H26A H 0.320809 0.382819 0.271107 0.064 Uiso 1 1 calc R U . . .
H26B H 0.271866 0.441293 0.324303 0.064 Uiso 1 1 calc R U . . .
C17 C 0.3875(5) 0.1693(4) 0.1743(3) 0.0623(14) Uani 0.828(15) 1 d . U P D 1
H17 H 0.348399 0.208445 0.146023 0.075 Uiso 0.828(15) 1 calc R U P D 1
C18 C 0.2859(11) 0.1216(8) 0.2020(8) 0.096(3) Uani 0.828(15) 1 d . U P D 1
H18A H 0.318805 0.084808 0.233411 0.143 Uiso 0.828(15) 1 calc R U P D 1
H18B H 0.244478 0.096352 0.164797 0.143 Uiso 0.828(15) 1 calc R U P D 1
H18C H 0.230320 0.153564 0.225295 0.143 Uiso 0.828(15) 1 calc R U P D 1
C19 C 0.4683(8) 0.1264(6) 0.1274(4) 0.098(3) Uani 0.828(15) 1 d . U P D 1
H19A H 0.514126 0.161425 0.101061 0.146 Uiso 0.828(15) 1 calc R U P D 1
H19B H 0.420019 0.095289 0.097197 0.146 Uiso 0.828(15) 1 calc R U P D 1
H19C H 0.522463 0.095084 0.154145 0.146 Uiso 0.828(15) 1 calc R U P D 1
C17A C 0.394(3) 0.133(2) 0.1953(16) 0.065(3) Uani 0.172(15) 1 d . U P D 2
H17A H 0.358577 0.163879 0.158215 0.078 Uiso 0.172(15) 1 calc R U P D 2
C18A C 0.314(5) 0.105(4) 0.205(4) 0.076(6) Uani 0.172(15) 1 d . U P D 2
H18D H 0.332959 0.057348 0.226978 0.114 Uiso 0.172(15) 1 calc R U P D 2
H18E H 0.270008 0.096076 0.163293 0.114 Uiso 0.172(15) 1 calc R U P D 2
H18F H 0.266806 0.134997 0.235279 0.114 Uiso 0.172(15) 1 calc R U P D 2
C19A C 0.484(3) 0.087(2) 0.1463(17) 0.073(5) Uani 0.172(15) 1 d . U P D 2
H19D H 0.542663 0.121474 0.128427 0.109 Uiso 0.172(15) 1 calc R U P D 2
H19E H 0.438210 0.064975 0.109064 0.109 Uiso 0.172(15) 1 calc R U P D 2
H19F H 0.524460 0.048313 0.172193 0.109 Uiso 0.172(15) 1 calc R U P D 2
C27A C 0.0880(14) 0.3041(10) 0.2702(7) 0.068(3) Uani 0.52(3) 1 d D U P B 2
H27A H 0.138914 0.284964 0.233868 0.082 Uiso 0.52(3) 1 calc R U P B 2
C28A C 0.0259(16) 0.3753(12) 0.2415(11) 0.087(4) Uani 0.52(3) 1 d D U P B 2
H28D H -0.019744 0.362645 0.200636 0.131 Uiso 0.52(3) 1 calc R U P B 2
H28E H 0.085950 0.412380 0.230913 0.131 Uiso 0.52(3) 1 calc R U P B 2
H28F H -0.027209 0.395529 0.274883 0.131 Uiso 0.52(3) 1 calc R U P B 2
C29A C -0.0048(15) 0.2442(11) 0.2823(11) 0.082(4) Uani 0.52(3) 1 d D U P B 2
H29D H -0.067153 0.264272 0.310195 0.123 Uiso 0.52(3) 1 calc R U P B 2
H29E H 0.032743 0.201915 0.305171 0.123 Uiso 0.52(3) 1 calc R U P B 2
H29F H -0.039448 0.227900 0.239188 0.123 Uiso 0.52(3) 1 calc R U P B 2
C30A C 0.0922(13) 0.3695(9) 0.4078(8) 0.065(3) Uani 0.52(3) 1 d D U P B 2
H30A H 0.041905 0.405570 0.381856 0.078 Uiso 0.52(3) 1 calc R U P B 2
C31A C 0.161(2) 0.4127(15) 0.4621(11) 0.080(4) Uani 0.52(3) 1 d D U P B 2
H31D H 0.198274 0.378002 0.494073 0.120 Uiso 0.52(3) 1 calc R U P B 2
H31E H 0.107182 0.445389 0.485734 0.120 Uiso 0.52(3) 1 calc R U P B 2
H31F H 0.222740 0.442524 0.441259 0.120 Uiso 0.52(3) 1 calc R U P B 2
C32A C 0.0080(12) 0.3133(12) 0.4422(8) 0.086(4) Uani 0.52(3) 1 d D U P B 2
H32D H -0.024911 0.279049 0.408520 0.129 Uiso 0.52(3) 1 calc R U P B 2
H32E H -0.056500 0.340340 0.463117 0.129 Uiso 0.52(3) 1 calc R U P B 2
H32F H 0.052598 0.285400 0.476596 0.129 Uiso 0.52(3) 1 calc R U P B 2
C33A C 0.2214(15) 0.0989(16) 0.396(3) 0.067(3) Uani 0.185(12) 1 d D U P C 2
H33C H 0.178369 0.097393 0.351783 0.080 Uiso 0.185(12) 1 calc R U P C 2
H33D H 0.184234 0.136863 0.424049 0.080 Uiso 0.185(12) 1 calc R U P C 2
C34A C 0.217(2) 0.0252(13) 0.4287(18) 0.071(3) Uani 0.185(12) 1 d D U P C 2
H34C H 0.146904 -0.003145 0.413045 0.085 Uiso 0.185(12) 1 calc R U P C 2
H34D H 0.215280 0.030496 0.478100 0.085 Uiso 0.185(12) 1 calc R U P C 2
C35A C 0.335(2) -0.0142(11) 0.4073(18) 0.074(3) Uani 0.185(12) 1 d D U P C 2
H35C H 0.362749 -0.049988 0.441810 0.089 Uiso 0.185(12) 1 calc R U P C 2
H35D H 0.323380 -0.040258 0.363929 0.089 Uiso 0.185(12) 1 calc R U P C 2
C36A C 0.4185(19) 0.0495(12) 0.401(2) 0.069(3) Uani 0.185(12) 1 d D U P C 2
H36C H 0.464531 0.056051 0.443976 0.082 Uiso 0.185(12) 1 calc R U P C 2
H36D H 0.474418 0.040129 0.365081 0.082 Uiso 0.185(12) 1 calc R U P C 2
I1A I 0.3136(8) 0.2056(5) 0.5459(2) 0.0873(12) Uani 0.374(19) 1 d . . 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
La1 I1 3.236(3) . ?
La1 P1 3.2115(9) . ?
La1 P2 3.1712(9) . ?
La1 O1 2.618(2) . ?
La1 N1 2.459(2) . ?
La1 N2 2.450(3) . ?
La1 C1 3.054(3) . ?
La1 C2 2.938(3) . ?
La1 C3 3.078(3) . ?
La1 I1A 3.206(5) . ?
P1 C13 1.841(4) . ?
P1 C14 1.853(4) . ?
P1 C17 1.856(5) . ?
P1 C17A 1.99(3) . ?
P2 C27 1.870(10) . ?
P2 C30 1.852(10) . ?
P2 C26 1.836(4) . ?
P2 C27A 1.880(10) . ?
P2 C30A 1.859(9) . ?
C27 H27 0.9800 . ?
C27 C28 1.521(12) . ?
C27 C29 1.503(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9800 . ?
C30 C31 1.504(12) . ?
C30 C32 1.539(13) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O1 C33 1.451(6) . ?
O1 C36 1.453(6) . ?
O1 C33A 1.448(16) . ?
O1 C36A 1.448(16) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.464(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.538(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.462(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
N1 C12 1.384(4) . ?
N1 C13 1.467(4) . ?
N2 C25 1.388(4) . ?
N2 C26 1.464(4) . ?
C1 C2 1.401(4) . ?
C1 C6 1.389(5) . ?
C1 C7 1.476(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(4) . ?
C3 C4 1.397(5) . ?
C3 C20 1.487(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(5) . ?
C7 C12 1.420(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.359(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.405(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9800 . ?
C14 C15 1.512(5) . ?
C14 C16 1.529(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C20 C21 1.383(4) . ?
C20 C25 1.414(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.364(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.412(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C17 H17 0.9800 . ?
C17 C18 1.517(16) . ?
C17 C19 1.505(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17A H17A 0.9800 . ?
C17A C18A 1.04(7) . ?
C17A C19A 1.62(4) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C27A H27A 0.9800 . ?
C27A C28A 1.535(12) . ?
C27A C29A 1.501(12) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A H30A 0.9800 . ?
C30A C31A 1.501(11) . ?
C30A C32A 1.531(11) . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34A 1.456(17) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C35A 1.543(18) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.467(17) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?

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
P1 La1 I1 146.55(9) . . ?
P2 La1 I1 85.10(12) . . ?
P2 La1 P1 79.85(2) . . ?
P2 La1 I1A 91.58(18) . . ?
O1 La1 I1 74.51(9) . . ?
O1 La1 P1 75.51(6) . . ?
O1 La1 P2 88.98(6) . . ?
O1 La1 C1 113.18(9) . . ?
O1 La1 C2 135.61(8) . . ?
O1 La1 C3 160.12(8) . . ?
O1 La1 I1A 73.65(14) . . ?
N1 La1 I1 129.48(11) . . ?
N1 La1 P1 54.01(6) . . ?
N1 La1 P2 133.48(6) . . ?
N1 La1 O1 75.25(8) . . ?
N1 La1 C1 59.54(9) . . ?
N1 La1 C2 65.63(9) . . ?
N1 La1 C3 91.39(9) . . ?
N1 La1 I1A 123.6(2) . . ?
N2 La1 I1 114.70(10) . . ?
N2 La1 P1 80.32(7) . . ?
N2 La1 P2 55.17(6) . . ?
N2 La1 O1 139.84(8) . . ?
N2 La1 N1 114.61(9) . . ?
N2 La1 C1 104.35(9) . . ?
N2 La1 C2 78.23(8) . . ?
N2 La1 C3 59.15(9) . . ?
N2 La1 I1A 119.7(2) . . ?
C1 La1 I1 97.93(13) . . ?
C1 La1 P1 107.28(6) . . ?
C1 La1 P2 157.69(7) . . ?
C1 La1 C3 46.96(9) . . ?
C1 La1 I1A 92.28(16) . . ?
C2 La1 I1 115.32(12) . . ?
C2 La1 P1 96.51(6) . . ?
C2 La1 P2 133.30(6) . . ?
C2 La1 C1 26.96(9) . . ?
C2 La1 C3 26.54(8) . . ?
C2 La1 I1A 111.19(13) . . ?
C3 La1 I1 104.52(10) . . ?
C3 La1 P1 108.73(6) . . ?
C3 La1 P2 110.82(6) . . ?
C3 La1 I1A 103.06(12) . . ?
I1A La1 P1 148.10(11) . . ?
C13 P1 La1 77.63(11) . . ?
C13 P1 C14 102.49(17) . . ?
C13 P1 C17 106.3(3) . . ?
C13 P1 C17A 86.7(12) . . ?
C14 P1 La1 119.53(12) . . ?
C14 P1 C17 100.0(2) . . ?
C14 P1 C17A 116.0(10) . . ?
C17 P1 La1 138.78(19) . . ?
C17A P1 La1 124.3(10) . . ?
C27 P2 La1 132.1(6) . . ?
C30 P2 La1 121.7(6) . . ?
C30 P2 C27 106.1(7) . . ?
C26 P2 La1 77.69(11) . . ?
C26 P2 C27 96.9(6) . . ?
C26 P2 C30 96.0(6) . . ?
C26 P2 C27A 106.0(6) . . ?
C26 P2 C30A 107.2(5) . . ?
C27A P2 La1 136.6(6) . . ?
C30A P2 La1 117.4(5) . . ?
C30A P2 C27A 103.0(7) . . ?
P2 C27 H27 104.4 . . ?
C28 C27 P2 116.2(10) . . ?
C28 C27 H27 104.4 . . ?
C29 C27 P2 113.4(10) . . ?
C29 C27 H27 104.4 . . ?
C29 C27 C28 112.3(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30 107.7 . . ?
C31 C30 P2 110.7(11) . . ?
C31 C30 H30 107.7 . . ?
C31 C30 C32 112.4(11) . . ?
C32 C30 P2 110.5(9) . . ?
C32 C30 H30 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 O1 La1 129.8(3) . . ?
C33 O1 C36 108.6(4) . . ?
C36 O1 La1 112.2(3) . . ?
C33A O1 La1 122.9(14) . . ?
C33A O1 C36A 108.6(12) . . ?
C36A O1 La1 121.3(11) . . ?
O1 C33 H33A 110.6 . . ?
O1 C33 H33B 110.6 . . ?
O1 C33 C34 105.7(4) . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 H33A 110.6 . . ?
C34 C33 H33B 110.6 . . ?
C33 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
C33 C34 C35 103.2(5) . . ?
H34A C34 H34B 109.1 . . ?
C35 C34 H34A 111.1 . . ?
C35 C34 H34B 111.1 . . ?
C34 C35 H35A 110.8 . . ?
C34 C35 H35B 110.8 . . ?
H35A C35 H35B 108.9 . . ?
C36 C35 C34 104.7(4) . . ?
C36 C35 H35A 110.8 . . ?
C36 C35 H35B 110.8 . . ?
O1 C36 C35 107.3(4) . . ?
O1 C36 H36A 110.2 . . ?
O1 C36 H36B 110.2 . . ?
C35 C36 H36A 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
C12 N1 La1 129.3(2) . . ?
C12 N1 C13 114.9(3) . . ?
C13 N1 La1 114.32(19) . . ?
C25 N2 La1 131.6(2) . . ?
C25 N2 C26 113.6(3) . . ?
C26 N2 La1 112.99(19) . . ?
C2 C1 La1 71.92(16) . . ?
C2 C1 C7 119.8(3) . . ?
C6 C1 La1 87.9(2) . . ?
C6 C1 C2 117.6(3) . . ?
C6 C1 C7 122.5(3) . . ?
C7 C1 La1 106.1(2) . . ?
La1 C2 H2 107.4 . . ?
C1 C2 La1 81.12(18) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 La1 82.34(17) . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 La1 71.12(17) . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 C20 119.1(3) . . ?
C4 C3 La1 87.7(2) . . ?
C4 C3 C20 122.1(3) . . ?
C20 C3 La1 107.19(18) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(4) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.4(4) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C1 121.2(3) . . ?
C8 C7 C12 120.1(3) . . ?
C12 C7 C1 118.6(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(4) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(4) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
N1 C12 C7 118.3(3) . . ?
N1 C12 C11 124.7(4) . . ?
C11 C12 C7 117.0(3) . . ?
P1 C13 H13A 110.4 . . ?
P1 C13 H13B 110.4 . . ?
N1 C13 P1 106.5(2) . . ?
N1 C13 H13A 110.4 . . ?
N1 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
P1 C14 H14 108.0 . . ?
C15 C14 P1 112.7(3) . . ?
C15 C14 H14 108.0 . . ?
C15 C14 C16 109.3(4) . . ?
C16 C14 P1 110.7(3) . . ?
C16 C14 H14 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C20 C3 120.8(3) . . ?
C21 C20 C25 121.1(3) . . ?
C25 C20 C3 118.1(3) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.4(4) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(4) . . ?
C25 C24 H24 119.2 . . ?
N2 C25 C20 118.7(3) . . ?
N2 C25 C24 125.2(3) . . ?
C24 C25 C20 116.1(3) . . ?
P2 C26 H26A 110.1 . . ?
P2 C26 H26B 110.1 . . ?
N2 C26 P2 108.1(2) . . ?
N2 C26 H26A 110.1 . . ?
N2 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
P1 C17 H17 105.9 . . ?
C18 C17 P1 110.4(6) . . ?
C18 C17 H17 105.9 . . ?
C19 C17 P1 114.7(4) . . ?
C19 C17 H17 105.9 . . ?
C19 C17 C18 113.3(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C17A H17A 94.7 . . ?
C18A C17A P1 128(4) . . ?
C18A C17A H17A 94.7 . . ?
C18A C17A C19A 114(4) . . ?
C19A C17A P1 115.4(19) . . ?
C19A C17A H17A 94.7 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
P2 C27A H27A 106.2 . . ?
C28A C27A P2 114.7(10) . . ?
C28A C27A H27A 106.2 . . ?
C29A C27A P2 113.2(9) . . ?
C29A C27A H27A 106.2 . . ?
C29A C27A C28A 109.6(10) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
P2 C30A H30A 107.8 . . ?
C31A C30A P2 113.0(10) . . ?
C31A C30A H30A 107.8 . . ?
C31A C30A C32A 109.0(11) . . ?
C32A C30A P2 111.2(8) . . ?
C32A C30A H30A 107.8 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O1 C33A H33C 110.4 . . ?
O1 C33A H33D 110.4 . . ?
O1 C33A C34A 106.8(14) . . ?
H33C C33A H33D 108.6 . . ?
C34A C33A H33C 110.4 . . ?
C34A C33A H33D 110.4 . . ?
C33A C34A H34C 110.9 . . ?
C33A C34A H34D 110.9 . . ?
C33A C34A C35A 104.3(17) . . ?
H34C C34A H34D 108.9 . . ?
C35A C34A H34C 110.9 . . ?
C35A C34A H34D 110.9 . . ?
C34A C35A H35C 111.3 . . ?
C34A C35A H35D 111.3 . . ?
H35C C35A H35D 109.2 . . ?
C36A C35A C34A 102.4(15) . . ?
C36A C35A H35C 111.3 . . ?
C36A C35A H35D 111.3 . . ?
O1 C36A C35A 107.6(14) . . ?
O1 C36A H36C 110.2 . . ?
O1 C36A H36D 110.2 . . ?
C35A C36A H36C 110.2 . . ?
C35A C36A H36D 110.2 . . ?
H36C C36A H36D 108.5 . . ?

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
La1 P1 C13 N1 -20.95(19) . . . . ?
La1 P1 C14 C15 26.7(4) . . . . ?
La1 P1 C14 C16 -96.0(3) . . . . ?
La1 P1 C17 C18 -9.0(7) . . . . ?
La1 P1 C17 C19 -138.5(5) . . . . ?
La1 P2 C27 C28 -135.6(10) . . . . ?
La1 P2 C27 C29 91.9(13) . . . . ?
La1 P2 C30 C31 22.5(14) . . . . ?
La1 P2 C30 C32 -102.8(11) . . . . ?
La1 P2 C26 N2 -19.2(2) . . . . ?
La1 P2 C27A C28A -146.0(9) . . . . ?
La1 P2 C27A C29A 87.2(12) . . . . ?
La1 P2 C30A C31A 36.5(13) . . . . ?
La1 P2 C30A C32A -86.6(10) . . . . ?
La1 O1 C33 C34 -165.3(4) . . . . ?
La1 O1 C36 C35 152.8(4) . . . . ?
La1 O1 C33A C34A -140(2) . . . . ?
La1 O1 C36A C35A 161.8(17) . . . . ?
La1 N1 C12 C7 -26.5(4) . . . . ?
La1 N1 C12 C11 153.2(3) . . . . ?
La1 N1 C13 P1 30.0(3) . . . . ?
La1 N2 C25 C20 -23.9(4) . . . . ?
La1 N2 C25 C24 154.8(3) . . . . ?
La1 N2 C26 P2 26.8(3) . . . . ?
La1 C1 C2 C3 75.0(3) . . . . ?
La1 C1 C6 C5 -67.2(4) . . . . ?
La1 C1 C7 C8 -162.3(3) . . . . ?
La1 C1 C7 C12 19.5(3) . . . . ?
La1 C2 C3 C4 76.4(3) . . . . ?
La1 C2 C3 C20 -99.6(3) . . . . ?
La1 C3 C4 C5 67.2(4) . . . . ?
La1 C3 C20 C21 -164.6(3) . . . . ?
La1 C3 C20 C25 13.4(3) . . . . ?
C27 P2 C30 C31 -155.8(12) . . . . ?
C27 P2 C30 C32 79.0(12) . . . . ?
C27 P2 C26 N2 -150.9(7) . . . . ?
C30 P2 C27 C28 42.4(13) . . . . ?
C30 P2 C27 C29 -90.1(14) . . . . ?
C30 P2 C26 N2 102.0(6) . . . . ?
O1 C33 C34 C35 31.8(8) . . . . ?
O1 C33A C34A C35A -26(4) . . . . ?
C33 O1 C36 C35 2.8(7) . . . . ?
C33 C34 C35 C36 -30.0(8) . . . . ?
C34 C35 C36 O1 16.9(7) . . . . ?
C36 O1 C33 C34 -22.4(8) . . . . ?
C1 C2 C3 La1 -74.4(3) . . . . ?
C1 C2 C3 C4 2.0(5) . . . . ?
C1 C2 C3 C20 -174.0(3) . . . . ?
C1 C7 C8 C9 -178.1(4) . . . . ?
C1 C7 C12 N1 -2.2(4) . . . . ?
C1 C7 C12 C11 178.0(3) . . . . ?
C2 C1 C6 C5 1.2(6) . . . . ?
C2 C1 C7 C8 119.6(4) . . . . ?
C2 C1 C7 C12 -58.5(4) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C3 C20 C21 -87.0(4) . . . . ?
C2 C3 C20 C25 91.0(4) . . . . ?
C3 C4 C5 C6 -1.7(7) . . . . ?
C3 C20 C21 C22 178.6(4) . . . . ?
C3 C20 C25 N2 1.0(4) . . . . ?
C3 C20 C25 C24 -177.8(3) . . . . ?
C4 C3 C20 C21 97.1(4) . . . . ?
C4 C3 C20 C25 -84.9(4) . . . . ?
C4 C5 C6 C1 1.0(7) . . . . ?
C6 C1 C2 La1 -77.7(3) . . . . ?
C6 C1 C2 C3 -2.7(5) . . . . ?
C6 C1 C7 C8 -64.4(5) . . . . ?
C6 C1 C7 C12 117.5(4) . . . . ?
C7 C1 C2 La1 98.5(3) . . . . ?
C7 C1 C2 C3 173.5(3) . . . . ?
C7 C1 C6 C5 -174.9(4) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C8 C7 C12 N1 179.6(3) . . . . ?
C8 C7 C12 C11 -0.1(5) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C10 C11 C12 N1 -179.5(4) . . . . ?
C10 C11 C12 C7 0.3(6) . . . . ?
C12 N1 C13 P1 -162.3(2) . . . . ?
C12 C7 C8 C9 0.0(6) . . . . ?
C13 P1 C14 C15 -56.0(3) . . . . ?
C13 P1 C14 C16 -178.7(3) . . . . ?
C13 P1 C17 C18 80.7(6) . . . . ?
C13 P1 C17 C19 -48.8(5) . . . . ?
C13 N1 C12 C7 168.0(3) . . . . ?
C13 N1 C12 C11 -12.2(5) . . . . ?
C14 P1 C13 N1 97.0(2) . . . . ?
C14 P1 C17 C18 -173.0(5) . . . . ?
C14 P1 C17 C19 57.5(5) . . . . ?
C20 C3 C4 C5 176.1(4) . . . . ?
C20 C21 C22 C23 -1.3(7) . . . . ?
C21 C20 C25 N2 179.0(3) . . . . ?
C21 C20 C25 C24 0.2(5) . . . . ?
C21 C22 C23 C24 1.2(7) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C23 C24 C25 N2 -179.0(3) . . . . ?
C23 C24 C25 C20 -0.3(5) . . . . ?
C25 N2 C26 P2 -166.5(2) . . . . ?
C25 C20 C21 C22 0.6(6) . . . . ?
C26 P2 C27 C28 -56.0(11) . . . . ?
C26 P2 C27 C29 171.5(11) . . . . ?
C26 P2 C30 C31 -56.8(12) . . . . ?
C26 P2 C30 C32 178.0(11) . . . . ?
C26 P2 C27A C28A -57.1(11) . . . . ?
C26 P2 C27A C29A 176.1(10) . . . . ?
C26 P2 C30A C31A -48.3(13) . . . . ?
C26 P2 C30A C32A -171.3(9) . . . . ?
C26 N2 C25 C20 172.6(3) . . . . ?
C26 N2 C25 C24 -8.7(5) . . . . ?
C17 P1 C13 N1 -158.5(3) . . . . ?
C17 P1 C14 C15 -165.3(4) . . . . ?
C17 P1 C14 C16 72.0(4) . . . . ?
C17A P1 C13 N1 -147.1(9) . . . . ?
C17A P1 C14 C15 -148.5(12) . . . . ?
C17A P1 C14 C16 88.8(13) . . . . ?
C27A P2 C26 N2 -154.5(6) . . . . ?
C27A P2 C30A C31A -159.8(13) . . . . ?
C27A P2 C30A C32A 77.1(11) . . . . ?
C30A P2 C26 N2 96.1(6) . . . . ?
C30A P2 C27A C28A 55.3(12) . . . . ?
C30A P2 C27A C29A -71.5(13) . . . . ?
C33A O1 C36A C35A 11(4) . . . . ?
C33A C34A C35A C36A 32(4) . . . . ?
C34A C35A C36A O1 -26(3) . . . . ?
C36A O1 C33A C34A 10(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
