# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sh_0173n_0m
_database_code_depnum_ccdc_archive 'CCDC 2341842'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2023-02-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H50 N P'
_chemical_formula_sum            'C39 H50 N P'
_chemical_formula_weight         563.77
_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'
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                   10.7562(12)
_cell_length_b                   13.4826(16)
_cell_length_c                   14.1323(17)
_cell_angle_alpha                115.435(4)
_cell_angle_beta                 107.508(4)
_cell_angle_gamma                96.665(5)
_cell_volume                     1692.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      26.430
_cell_measurement_theta_min      2.297
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.7988.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32936
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.492
_diffrn_reflns_theta_min         2.118
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                5734
_reflns_number_total             6950
_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       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6950
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+1.0131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1350
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C36A \\sim C35-C36
 with sigma of 0.02
 C35-C38A \\sim C35-C38
 with sigma of 0.02
 C35-C37A \\sim C35-C37
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C38A) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Others
 Sof(C38)=Sof(H38d)=Sof(H38e)=Sof(H38f)=Sof(C36)=Sof(H36d)=Sof(H36e)=Sof(H36f)=
 Sof(C37)=Sof(H37d)=Sof(H37e)=Sof(H37f)=1-FVAR(1)
 Sof(C36A)=Sof(H36a)=Sof(H36b)=Sof(H36c)=Sof(C38A)=Sof(H38a)=Sof(H38b)=
 Sof(H38c)=Sof(C37A)=Sof(H37a)=Sof(H37b)=Sof(H37c)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C46(H46), C43(H43)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C15(H15), C12(H12), C28(H28), C14(H14), C27(H27), C33(H33), C31(H31),
 C30(H30), C34(H34), C21(H21), C24(H24), C20(H20), C19(H19), C25(H25)
5.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C44(H44a,H44b,H44c), C47(H47a,H47b,H47c), C48(H48a,H48b,
 H48c), C42(H42a,H42b,H42c), C45(H45a,H45b,H45c), C40(H40a,H40b,H40c), C41(H41a,
 H41b,H41c), C36A(H36a,H36b,H36c), C38A(H38a,H38b,H38c), C37A(H37a,H37b,H37c),
 C38(H38d,H38e,H38f), C36(H36d,H36e,H36f), C37(H37d,H37e,H37f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
P1 P 0.39698(5) 0.41365(4) 0.60692(4) 0.02611(13) Uani 1 1 d . . . . .
N1 N 0.69102(14) 0.55170(12) 0.75510(12) 0.0245(3) Uani 1 1 d . . . . .
H1 H 0.6608 0.4921 0.6863 0.029 Uiso 1 1 calc R U . . .
C11 C 0.46937(17) 0.50453(14) 0.76261(14) 0.0227(3) Uani 1 1 d . . . . .
C10 C 0.60817(17) 0.56636(14) 0.81687(14) 0.0226(3) Uani 1 1 d . . . . .
C15 C 0.66358(19) 0.64056(15) 0.93436(15) 0.0286(4) Uani 1 1 d . . . . .
H15 H 0.7570 0.6827 0.9715 0.034 Uiso 1 1 calc R U . . .
C17 C 0.82110(17) 0.62800(15) 0.79782(14) 0.0248(4) Uani 1 1 d . . . . .
C12 C 0.39293(18) 0.51949(15) 0.83025(15) 0.0260(4) Uani 1 1 d . . . . .
H12 H 0.2997 0.4770 0.7944 0.031 Uiso 1 1 calc R U . . .
C13 C 0.44722(19) 0.59319(15) 0.94657(15) 0.0282(4) Uani 1 1 d . . . . .
C29 C 0.92218(17) 0.46447(15) 0.78206(15) 0.0272(4) Uani 1 1 d . . . . .
C28 C 0.60944(19) 0.73622(16) 0.70088(15) 0.0301(4) Uani 1 1 d . . . . .
H28 H 0.6083 0.6660 0.6421 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5841(2) 0.65341(16) 0.99725(15) 0.0316(4) Uani 1 1 d . . . . .
H14 H 0.6241 0.7046 1.0770 0.038 Uiso 1 1 calc R U . . .
C18 C 0.83566(18) 0.74386(15) 0.82690(14) 0.0270(4) Uani 1 1 d . . . . .
C27 C 0.50427(19) 0.78373(16) 0.68009(15) 0.0310(4) Uani 1 1 d . . . . .
H27 H 0.4329 0.7457 0.6066 0.037 Uiso 1 1 calc R U . . .
C23 C 0.71723(18) 0.78970(15) 0.80682(15) 0.0277(4) Uani 1 1 d . . . . .
C33 C 0.8860(2) 0.31687(17) 0.83249(16) 0.0342(4) Uani 1 1 d . . . . .
H33 H 0.8645 0.2939 0.8819 0.041 Uiso 1 1 calc R U . . .
C32 C 0.91339(18) 0.23853(16) 0.74271(15) 0.0290(4) Uani 1 1 d . . . . .
C22 C 0.93462(18) 0.58606(16) 0.80789(15) 0.0279(4) Uani 1 1 d . . . . .
C26 C 0.4993(2) 0.88546(16) 0.76324(16) 0.0316(4) Uani 1 1 d . . . . .
C31 C 0.9432(2) 0.27630(17) 0.67264(17) 0.0353(4) Uani 1 1 d . . . . .
H31 H 0.9607 0.2251 0.6099 0.042 Uiso 1 1 calc R U . . .
C30 C 0.9481(2) 0.38727(17) 0.69217(17) 0.0339(4) Uani 1 1 d . . . . .
H30 H 0.9696 0.4105 0.6430 0.041 Uiso 1 1 calc R U . . .
C34 C 0.8895(2) 0.42664(17) 0.85123(16) 0.0343(4) Uani 1 1 d . . . . .
H34 H 0.8692 0.4772 0.9125 0.041 Uiso 1 1 calc R U . . .
C21 C 1.06254(19) 0.66013(17) 0.84679(17) 0.0353(4) Uani 1 1 d . . . . .
H21 H 1.1394 0.6313 0.8502 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3848(2) 0.26702(16) 0.58834(16) 0.0348(4) Uani 1 1 d . . . . .
H46 H 0.3392 0.2124 0.5047 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7132(2) 0.89157(16) 0.89079(16) 0.0377(5) Uani 1 1 d . . . . .
H24 H 0.7848 0.9300 0.9642 0.045 Uiso 1 1 calc R U . . .
C20 C 1.0785(2) 0.77490(18) 0.88033(18) 0.0380(5) Uani 1 1 d . . . . .
H20 H 1.1665 0.8254 0.9098 0.046 Uiso 1 1 calc R U . . .
C43 C 0.21732(18) 0.41707(16) 0.56903(16) 0.0323(4) Uani 1 1 d . . . . .
H43 H 0.1813 0.4009 0.6200 0.039 Uiso 1 1 calc R U . . .
C39 C 0.9079(2) 0.11722(16) 0.72469(16) 0.0327(4) Uani 1 1 d . . . . .
C19 C 0.96629(19) 0.81607(16) 0.87096(16) 0.0336(4) Uani 1 1 d . . . . .
H19 H 0.9783 0.8953 0.8950 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3618(2) 0.60627(18) 1.01683(17) 0.0364(4) Uani 1 1 d . . . . .
H16A H 0.3498 0.6833 1.0455 0.055 Uiso 1 1 calc R U . . .
H16B H 0.4076 0.5948 1.0811 0.055 Uiso 1 1 calc R U . . .
H16C H 0.2726 0.5491 0.9693 0.055 Uiso 1 1 calc R U . . .
C25 C 0.6063(2) 0.93756(17) 0.86875(17) 0.0417(5) Uani 1 1 d . . . . .
H25 H 0.6063 1.0070 0.9278 0.050 Uiso 1 1 calc R U . . .
C35 C 0.3799(2) 0.93497(17) 0.73891(18) 0.0389(5) Uani 1 1 d D . . . .
C44 C 0.1303(2) 0.3264(2) 0.44556(17) 0.0435(5) Uani 1 1 d . . . . .
H44A H 0.1661 0.3403 0.3949 0.065 Uiso 1 1 calc R U . . .
H44B H 0.0363 0.3305 0.4269 0.065 Uiso 1 1 calc R U . . .
H44C H 0.1327 0.2502 0.4356 0.065 Uiso 1 1 calc R U . . .
C47 C 0.5274(2) 0.25358(19) 0.62703(19) 0.0455(5) Uani 1 1 d . . . . .
H47A H 0.5787 0.2762 0.5892 0.068 Uiso 1 1 calc R U . . .
H47B H 0.5209 0.1734 0.6070 0.068 Uiso 1 1 calc R U . . .
H47C H 0.5742 0.3025 0.7097 0.068 Uiso 1 1 calc R U . . .
C48 C 0.3011(2) 0.23046(19) 0.6440(2) 0.0465(5) Uani 1 1 d . . . . .
H48A H 0.3433 0.2810 0.7267 0.070 Uiso 1 1 calc R U . . .
H48B H 0.2978 0.1513 0.6264 0.070 Uiso 1 1 calc R U . . .
H48C H 0.2086 0.2356 0.6148 0.070 Uiso 1 1 calc R U . . .
C42 C 0.9492(3) 0.04672(19) 0.62705(19) 0.0482(6) Uani 1 1 d . . . . .
H42A H 0.8862 0.0386 0.5559 0.072 Uiso 1 1 calc R U . . .
H42B H 0.9460 -0.0293 0.6197 0.072 Uiso 1 1 calc R U . . .
H42C H 1.0418 0.0857 0.6431 0.072 Uiso 1 1 calc R U . . .
C45 C 0.2117(2) 0.5361(2) 0.5880(2) 0.0517(6) Uani 1 1 d . . . . .
H45A H 0.2707 0.5932 0.6668 0.078 Uiso 1 1 calc R U . . .
H45B H 0.1180 0.5403 0.5737 0.078 Uiso 1 1 calc R U . . .
H45C H 0.2427 0.5514 0.5359 0.078 Uiso 1 1 calc R U . . .
C40 C 1.0062(3) 0.1235(2) 0.83209(19) 0.0540(6) Uani 1 1 d . . . . .
H40A H 1.0988 0.1636 0.8493 0.081 Uiso 1 1 calc R U . . .
H40B H 1.0025 0.0458 0.8199 0.081 Uiso 1 1 calc R U . . .
H40C H 0.9803 0.1651 0.8960 0.081 Uiso 1 1 calc R U . . .
C41 C 0.7626(3) 0.0544(2) 0.6965(3) 0.0612(7) Uani 1 1 d . . . . .
H41A H 0.7348 0.0972 0.7588 0.092 Uiso 1 1 calc R U . . .
H41B H 0.7592 -0.0225 0.6866 0.092 Uiso 1 1 calc R U . . .
H41C H 0.7008 0.0484 0.6260 0.092 Uiso 1 1 calc R U . . .
C36A C 0.4283(6) 1.0674(4) 0.8094(5) 0.0517(14) Uani 0.504(7) 1 d D U P A 1
H36A H 0.4699 1.0912 0.8906 0.078 Uiso 0.504(7) 1 calc R U P A 1
H36B H 0.3503 1.0978 0.7954 0.078 Uiso 0.504(7) 1 calc R U P A 1
H36C H 0.4953 1.0971 0.7870 0.078 Uiso 0.504(7) 1 calc R U P A 1
C38A C 0.3041(8) 0.8958(7) 0.6169(5) 0.0701(18) Uani 0.504(7) 1 d D U P A 1
H38A H 0.3675 0.9109 0.5841 0.105 Uiso 0.504(7) 1 calc R U P A 1
H38B H 0.2359 0.9371 0.6089 0.105 Uiso 0.504(7) 1 calc R U P A 1
H38C H 0.2588 0.8134 0.5767 0.105 Uiso 0.504(7) 1 calc R U P A 1
C37A C 0.2804(5) 0.8928(5) 0.7815(5) 0.0564(16) Uani 0.504(7) 1 d D U P A 1
H37A H 0.2533 0.8089 0.7429 0.085 Uiso 0.504(7) 1 calc R U P A 1
H37B H 0.1997 0.9195 0.7649 0.085 Uiso 0.504(7) 1 calc R U P A 1
H37C H 0.3249 0.9233 0.8638 0.085 Uiso 0.504(7) 1 calc R U P A 1
C38 C 0.3656(6) 0.9444(5) 0.6287(4) 0.0476(14) Uani 0.496(7) 1 d D U P A 2
H38D H 0.4489 0.9970 0.6436 0.071 Uiso 0.496(7) 1 calc R U P A 2
H38E H 0.2880 0.9735 0.6085 0.071 Uiso 0.496(7) 1 calc R U P A 2
H38F H 0.3510 0.8686 0.5656 0.071 Uiso 0.496(7) 1 calc R U P A 2
C36 C 0.3893(9) 1.0449(7) 0.8324(6) 0.080(2) Uani 0.496(7) 1 d D U P A 2
H36D H 0.3741 1.0327 0.8921 0.120 Uiso 0.496(7) 1 calc R U P A 2
H36E H 0.3202 1.0776 0.8036 0.120 Uiso 0.496(7) 1 calc R U P A 2
H36F H 0.4798 1.0978 0.8640 0.120 Uiso 0.496(7) 1 calc R U P A 2
C37 C 0.2428(6) 0.8460(5) 0.6968(6) 0.0630(18) Uani 0.496(7) 1 d D U P A 2
H37D H 0.2307 0.7772 0.6269 0.095 Uiso 0.496(7) 1 calc R U P A 2
H37E H 0.1678 0.8792 0.6813 0.095 Uiso 0.496(7) 1 calc R U P A 2
H37F H 0.2434 0.8256 0.7556 0.095 Uiso 0.496(7) 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
P1 C11 1.8386(17) . ?
P1 C46 1.862(2) . ?
P1 C43 1.8554(19) . ?
N1 H1 0.8800 . ?
N1 C10 1.399(2) . ?
N1 C17 1.416(2) . ?
C11 C10 1.409(2) . ?
C11 C12 1.406(2) . ?
C10 C15 1.397(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.382(2) . ?
C17 C18 1.409(2) . ?
C17 C22 1.399(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(2) . ?
C13 C14 1.389(3) . ?
C13 C16 1.516(2) . ?
C29 C22 1.498(3) . ?
C29 C30 1.386(3) . ?
C29 C34 1.390(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.381(3) . ?
C28 C23 1.393(3) . ?
C14 H14 0.9500 . ?
C18 C23 1.484(3) . ?
C18 C19 1.395(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.391(3) . ?
C23 C24 1.393(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.399(3) . ?
C33 C34 1.381(3) . ?
C32 C31 1.389(3) . ?
C32 C39 1.534(3) . ?
C22 C21 1.395(3) . ?
C26 C25 1.386(3) . ?
C26 C35 1.531(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.391(3) . ?
C30 H30 0.9500 . ?
C34 H34 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.381(3) . ?
C46 H46 1.0000 . ?
C46 C47 1.526(3) . ?
C46 C48 1.526(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.381(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.528(3) . ?
C43 C45 1.521(3) . ?
C39 C42 1.531(3) . ?
C39 C40 1.527(3) . ?
C39 C41 1.532(3) . ?
C19 H19 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25 0.9500 . ?
C35 C36A 1.548(5) . ?
C35 C38A 1.480(6) . ?
C35 C37A 1.540(5) . ?
C35 C38 1.580(5) . ?
C35 C36 1.469(7) . ?
C35 C37 1.554(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C37 H37D 0.9800 . ?
C37 H37E 0.9800 . ?
C37 H37F 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
C11 P1 C46 102.66(8) . . ?
C11 P1 C43 102.06(8) . . ?
C43 P1 C46 102.75(9) . . ?
C10 N1 H1 118.4 . . ?
C10 N1 C17 123.22(14) . . ?
C17 N1 H1 118.4 . . ?
C10 C11 P1 118.20(12) . . ?
C12 C11 P1 123.74(13) . . ?
C12 C11 C10 118.01(15) . . ?
N1 C10 C11 120.79(14) . . ?
C15 C10 N1 120.04(15) . . ?
C15 C10 C11 119.15(15) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.82(17) . . ?
C14 C15 H15 119.6 . . ?
C18 C17 N1 120.54(15) . . ?
C22 C17 N1 119.03(16) . . ?
C22 C17 C18 120.42(16) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 123.06(16) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 117.45(15) . . ?
C12 C13 C16 121.52(17) . . ?
C14 C13 C16 121.03(17) . . ?
C30 C29 C22 121.72(16) . . ?
C30 C29 C34 117.60(17) . . ?
C34 C29 C22 120.61(16) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C23 120.99(17) . . ?
C23 C28 H28 119.5 . . ?
C15 C14 C13 121.51(16) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C17 C18 C23 122.42(15) . . ?
C19 C18 C17 118.29(16) . . ?
C19 C18 C23 119.21(16) . . ?
C28 C27 H27 118.9 . . ?
C28 C27 C26 122.17(17) . . ?
C26 C27 H27 118.9 . . ?
C28 C23 C18 121.17(15) . . ?
C28 C23 C24 117.33(17) . . ?
C24 C23 C18 121.39(17) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C34 C33 C32 121.76(17) . . ?
C33 C32 C39 120.06(16) . . ?
C31 C32 C33 116.70(17) . . ?
C31 C32 C39 123.23(16) . . ?
C17 C22 C29 121.24(15) . . ?
C21 C22 C17 119.27(17) . . ?
C21 C22 C29 119.45(16) . . ?
C27 C26 C35 121.18(17) . . ?
C25 C26 C27 116.49(17) . . ?
C25 C26 C35 122.32(17) . . ?
C32 C31 H31 119.2 . . ?
C32 C31 C30 121.56(17) . . ?
C30 C31 H31 119.2 . . ?
C29 C30 C31 121.20(17) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.15(17) . . ?
C33 C34 H34 119.4 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.64(18) . . ?
C20 C21 H21 119.7 . . ?
P1 C46 H46 106.7 . . ?
C47 C46 P1 109.50(14) . . ?
C47 C46 H46 106.7 . . ?
C48 C46 P1 115.99(14) . . ?
C48 C46 H46 106.7 . . ?
C48 C46 C47 110.86(18) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.92(18) . . ?
C25 C24 H24 119.5 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.82(17) . . ?
C19 C20 H20 120.1 . . ?
P1 C43 H43 108.8 . . ?
C44 C43 P1 110.79(13) . . ?
C44 C43 H43 108.8 . . ?
C45 C43 P1 108.98(14) . . ?
C45 C43 H43 108.8 . . ?
C45 C43 C44 110.68(17) . . ?
C42 C39 C32 112.37(16) . . ?
C42 C39 C41 108.10(18) . . ?
C40 C39 C32 109.89(16) . . ?
C40 C39 C42 107.10(18) . . ?
C40 C39 C41 110.1(2) . . ?
C41 C39 C32 109.27(16) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.41(18) . . ?
C20 C19 H19 119.3 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 122.10(18) . . ?
C24 C25 H25 119.0 . . ?
C26 C35 C36A 110.3(3) . . ?
C26 C35 C37A 106.1(2) . . ?
C26 C35 C38 106.7(2) . . ?
C26 C35 C37 110.8(3) . . ?
C38A C35 C26 114.4(3) . . ?
C38A C35 C36A 111.0(4) . . ?
C38A C35 C37A 107.3(4) . . ?
C37A C35 C36A 107.3(3) . . ?
C36 C35 C26 115.8(3) . . ?
C36 C35 C38 111.0(4) . . ?
C36 C35 C37 110.0(4) . . ?
C37 C35 C38 101.4(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
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 . . ?
C35 C36A H36A 109.5 . . ?
C35 C36A H36B 109.5 . . ?
C35 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35 C38A H38A 109.5 . . ?
C35 C38A H38B 109.5 . . ?
C35 C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C35 C37A H37A 109.5 . . ?
C35 C37A H37B 109.5 . . ?
C35 C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C35 C38 H38D 109.5 . . ?
C35 C38 H38E 109.5 . . ?
C35 C38 H38F 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C35 C36 H36D 109.5 . . ?
C35 C36 H36E 109.5 . . ?
C35 C36 H36F 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
C35 C37 H37D 109.5 . . ?
C35 C37 H37E 109.5 . . ?
C35 C37 H37F 109.5 . . ?
H37D C37 H37E 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 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
P1 C11 C10 N1 -5.2(2) . . . . ?
P1 C11 C10 C15 176.67(13) . . . . ?
P1 C11 C12 C13 -176.24(14) . . . . ?
N1 C10 C15 C14 -178.00(16) . . . . ?
N1 C17 C18 C23 -4.6(2) . . . . ?
N1 C17 C18 C19 178.61(15) . . . . ?
N1 C17 C22 C29 -4.3(2) . . . . ?
N1 C17 C22 C21 178.14(16) . . . . ?
C11 P1 C46 C47 -69.14(15) . . . . ?
C11 P1 C46 C48 57.22(17) . . . . ?
C11 P1 C43 C44 -167.96(14) . . . . ?
C11 P1 C43 C45 70.04(16) . . . . ?
C11 C10 C15 C14 0.2(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C11 C12 C13 C16 -179.48(16) . . . . ?
C10 N1 C17 C18 -61.3(2) . . . . ?
C10 N1 C17 C22 120.45(18) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C10 C15 C14 C13 0.2(3) . . . . ?
C17 N1 C10 C11 165.43(16) . . . . ?
C17 N1 C10 C15 -16.4(2) . . . . ?
C17 C18 C23 C28 -50.6(2) . . . . ?
C17 C18 C23 C24 133.36(19) . . . . ?
C17 C18 C19 C20 3.6(3) . . . . ?
C17 C22 C21 C20 3.1(3) . . . . ?
C12 C11 C10 N1 177.35(15) . . . . ?
C12 C11 C10 C15 -0.8(2) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C29 C22 C21 C20 -174.53(17) . . . . ?
C28 C27 C26 C25 0.3(3) . . . . ?
C28 C27 C26 C35 -178.56(18) . . . . ?
C28 C23 C24 C25 -0.4(3) . . . . ?
C18 C17 C22 C29 177.43(15) . . . . ?
C18 C17 C22 C21 -0.2(3) . . . . ?
C18 C23 C24 C25 175.72(19) . . . . ?
C27 C28 C23 C18 -175.18(17) . . . . ?
C27 C28 C23 C24 1.0(3) . . . . ?
C27 C26 C25 C24 0.3(3) . . . . ?
C27 C26 C35 C36A -148.8(3) . . . . ?
C27 C26 C35 C38A -22.7(5) . . . . ?
C27 C26 C35 C37A 95.4(3) . . . . ?
C27 C26 C35 C38 -53.7(3) . . . . ?
C27 C26 C35 C36 -177.8(5) . . . . ?
C27 C26 C35 C37 55.9(4) . . . . ?
C23 C28 C27 C26 -0.9(3) . . . . ?
C23 C18 C19 C20 -173.31(17) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C33 C32 C31 C30 1.2(3) . . . . ?
C33 C32 C39 C42 -176.50(19) . . . . ?
C33 C32 C39 C40 -57.4(2) . . . . ?
C33 C32 C39 C41 63.5(2) . . . . ?
C32 C33 C34 C29 -0.8(3) . . . . ?
C32 C31 C30 C29 -0.6(3) . . . . ?
C22 C17 C18 C23 173.68(16) . . . . ?
C22 C17 C18 C19 -3.1(2) . . . . ?
C22 C29 C30 C31 176.56(17) . . . . ?
C22 C29 C34 C33 -175.93(18) . . . . ?
C22 C21 C20 C19 -2.7(3) . . . . ?
C31 C32 C39 C42 4.2(3) . . . . ?
C31 C32 C39 C40 123.4(2) . . . . ?
C31 C32 C39 C41 -115.7(2) . . . . ?
C30 C29 C22 C17 115.0(2) . . . . ?
C30 C29 C22 C21 -67.4(2) . . . . ?
C30 C29 C34 C33 1.4(3) . . . . ?
C34 C29 C22 C17 -67.8(2) . . . . ?
C34 C29 C22 C21 109.8(2) . . . . ?
C34 C29 C30 C31 -0.7(3) . . . . ?
C34 C33 C32 C31 -0.5(3) . . . . ?
C34 C33 C32 C39 -179.78(18) . . . . ?
C21 C20 C19 C18 -0.7(3) . . . . ?
C46 P1 C11 C10 103.47(14) . . . . ?
C46 P1 C11 C12 -79.19(16) . . . . ?
C46 P1 C43 C44 -61.81(16) . . . . ?
C46 P1 C43 C45 176.18(15) . . . . ?
C43 P1 C11 C10 -150.32(14) . . . . ?
C43 P1 C11 C12 27.03(16) . . . . ?
C43 P1 C46 C47 -174.83(14) . . . . ?
C43 P1 C46 C48 -48.47(17) . . . . ?
C39 C32 C31 C30 -179.58(18) . . . . ?
C19 C18 C23 C28 126.13(19) . . . . ?
C19 C18 C23 C24 -49.9(2) . . . . ?
C16 C13 C14 C15 178.80(17) . . . . ?
C25 C26 C35 C36A 32.5(4) . . . . ?
C25 C26 C35 C38A 158.5(4) . . . . ?
C25 C26 C35 C37A -83.4(3) . . . . ?
C25 C26 C35 C38 127.6(3) . . . . ?
C25 C26 C35 C36 3.4(5) . . . . ?
C25 C26 C35 C37 -122.8(3) . . . . ?
C35 C26 C25 C24 179.1(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_sh_157n_0m
_database_code_depnum_ccdc_archive 'CCDC 2341843'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2023-01-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H36 Br N'
_chemical_formula_sum            'C33 H36 Br N'
_chemical_formula_weight         526.54
_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'
Br Br -0.2901 2.4595 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4197(3)
_cell_length_b                   14.0561(4)
_cell_length_c                   18.9616(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.3630(10)
_cell_angle_gamma                90
_cell_volume                     2731.82(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.595
_shelx_estimated_absorpt_T_min   0.547
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0910 before and 0.0414 after correction.
The Ratio of minimum to maximum transmission is 0.8849.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.38
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60778
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         1.987
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest, PhotonIII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                5491
_reflns_number_total             6298
_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       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.879
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.024
_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)+(0.0520P)²+2.7483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C38(H38), C34(H34), C37(H37), C35(H35), C19(H19), C20(H20), C21(H21),
 C24(H24), C25(H25), C12(H12), C14(H14), C27(H27), C28(H28), C15(H15)
2.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C31(H31A,H31B,
 H31C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Br1 Br 0.55425(2) 0.45224(2) 0.66829(2) 0.04276(10) Uani 1 1 d . . . . .
N1 N 0.25717(15) 0.42332(12) 0.62453(9) 0.0250(3) Uani 1 1 d . . . . .
H1 H 0.292913 0.464555 0.657152 0.030 Uiso 1 1 calc R U . . .
C38 C -0.00365(19) 0.61169(14) 0.67335(10) 0.0244(4) Uani 1 1 d . . . . .
H38 H -0.041705 0.584525 0.710598 0.029 Uiso 1 1 calc R U . . .
C34 C 0.09083(18) 0.59512(14) 0.56806(10) 0.0233(4) Uani 1 1 d . . . . .
H34 H 0.119467 0.556457 0.532827 0.028 Uiso 1 1 calc R U . . .
C33 C 0.03919(17) 0.55231(13) 0.62323(10) 0.0203(4) Uani 1 1 d . . . . .
C23 C 0.23317(19) 0.22368(14) 0.64107(11) 0.0240(4) Uani 1 1 d . . . . .
C37 C 0.00858(19) 0.70980(14) 0.66953(11) 0.0250(4) Uani 1 1 d . . . . .
H37 H -0.020215 0.748449 0.704721 0.030 Uiso 1 1 calc R U . . .
C18 C 0.11708(19) 0.28713(14) 0.63511(10) 0.0232(4) Uani 1 1 d . . . . .
C35 C 0.10097(18) 0.69357(14) 0.56390(11) 0.0246(4) Uani 1 1 d . . . . .
H35 H 0.135034 0.720948 0.525325 0.030 Uiso 1 1 calc R U . . .
C36 C 0.06214(17) 0.75302(14) 0.61523(10) 0.0217(4) Uani 1 1 d . . . . .
C17 C 0.13236(17) 0.38612(14) 0.62834(10) 0.0209(4) Uani 1 1 d . . . . .
C19 C -0.0061(2) 0.25057(15) 0.63728(11) 0.0259(4) Uani 1 1 d . . . . .
H19 H -0.017905 0.183691 0.639494 0.031 Uiso 1 1 calc R U . . .
C20 C -0.11235(19) 0.31086(15) 0.63626(11) 0.0266(4) Uani 1 1 d . . . . .
H20 H -0.196090 0.285163 0.637892 0.032 Uiso 1 1 calc R U . . .
C22 C 0.02580(18) 0.44758(13) 0.62799(10) 0.0206(4) Uani 1 1 d . . . . .
C26 C 0.46352(19) 0.11430(13) 0.64662(10) 0.0228(4) Uani 1 1 d . . . . .
C21 C -0.09579(18) 0.40825(15) 0.63286(11) 0.0245(4) Uani 1 1 d . . . . .
H21 H -0.168045 0.449134 0.633850 0.029 Uiso 1 1 calc R U . . .
C10 C 0.32567(18) 0.39660(14) 0.57046(10) 0.0227(4) Uani 1 1 d . . . . .
C24 C 0.2438(2) 0.15635(15) 0.58893(12) 0.0310(4) Uani 1 1 d . . . . .
H24 H 0.172548 0.146663 0.550664 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3563(2) 0.10299(15) 0.59157(12) 0.0318(5) Uani 1 1 d . . . . .
H25 H 0.360510 0.057560 0.554965 0.038 Uiso 1 1 calc R U . . .
C39 C 0.0817(2) 0.86109(14) 0.61517(11) 0.0262(4) Uani 1 1 d . . . . .
C11 C 0.46139(18) 0.40410(15) 0.58000(11) 0.0257(4) Uani 1 1 d . . . . .
C29 C 0.5897(2) 0.05939(14) 0.64485(11) 0.0253(4) Uani 1 1 d . . . . .
C40 C 0.1202(2) 0.89619(15) 0.54549(12) 0.0318(4) Uani 1 1 d . . . . .
H40A H 0.205949 0.870355 0.541401 0.048 Uiso 1 1 calc R U . . .
H40B H 0.124162 0.965853 0.545850 0.048 Uiso 1 1 calc R U . . .
H40C H 0.055292 0.874847 0.504603 0.048 Uiso 1 1 calc R U . . .
C12 C 0.53085(19) 0.37689(16) 0.52747(11) 0.0296(4) Uani 1 1 d . . . . .
H12 H 0.622968 0.384252 0.535666 0.036 Uiso 1 1 calc R U . . .
C30 C 0.6949(2) 0.08031(18) 0.71043(12) 0.0347(5) Uani 1 1 d . . . . .
H30A H 0.718721 0.147772 0.710662 0.052 Uiso 1 1 calc R U . . .
H30B H 0.772052 0.041249 0.708411 0.052 Uiso 1 1 calc R U . . .
H30C H 0.661262 0.065308 0.754191 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3319(2) 0.33282(17) 0.45234(12) 0.0326(5) Uani 1 1 d . . . . .
H14 H 0.286132 0.308275 0.408239 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4505(2) 0.17963(16) 0.70005(11) 0.0318(5) Uani 1 1 d . . . . .
H27 H 0.520446 0.187727 0.739290 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3379(2) 0.23322(16) 0.69742(11) 0.0330(5) Uani 1 1 d . . . . .
H28 H 0.332362 0.277205 0.734792 0.040 Uiso 1 1 calc R U . . .
C32 C 0.5632(2) -0.04801(15) 0.64173(14) 0.0339(5) Uani 1 1 d . . . . .
H32A H 0.529513 -0.067609 0.684530 0.051 Uiso 1 1 calc R U . . .
H32B H 0.644510 -0.082178 0.639840 0.051 Uiso 1 1 calc R U . . .
H32C H 0.498726 -0.062862 0.598820 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4672(2) 0.33908(16) 0.46316(11) 0.0301(4) Uani 1 1 d . . . . .
C31 C 0.6422(2) 0.08889(17) 0.57733(12) 0.0331(5) Uani 1 1 d . . . . .
H31A H 0.578054 0.072675 0.534607 0.050 Uiso 1 1 calc R U . . .
H31B H 0.724062 0.055169 0.575976 0.050 Uiso 1 1 calc R U . . .
H31C H 0.658064 0.157648 0.578362 0.050 Uiso 1 1 calc R U . . .
C15 C 0.26246(19) 0.36154(16) 0.50434(11) 0.0291(4) Uani 1 1 d . . . . .
H15 H 0.169953 0.357307 0.494885 0.035 Uiso 1 1 calc R U . . .
C41 C 0.1919(3) 0.88714(18) 0.67761(12) 0.0388(5) Uani 1 1 d . . . . .
H41A H 0.166471 0.869161 0.723101 0.058 Uiso 1 1 calc R U . . .
H41B H 0.207885 0.955830 0.677252 0.058 Uiso 1 1 calc R U . . .
H41C H 0.271635 0.853019 0.672272 0.058 Uiso 1 1 calc R U . . .
C42 C -0.0438(3) 0.91246(17) 0.62455(17) 0.0442(6) Uani 1 1 d . . . . .
H42A H -0.115212 0.893028 0.586299 0.066 Uiso 1 1 calc R U . . .
H42B H -0.030868 0.981359 0.622149 0.066 Uiso 1 1 calc R U . . .
H42C H -0.065535 0.895844 0.671195 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5432(2) 0.3056(2) 0.40724(13) 0.0434(6) Uani 1 1 d . . . . .
H16A H 0.609139 0.353174 0.401403 0.065 Uiso 1 1 calc R U . . .
H16B H 0.483533 0.296629 0.361488 0.065 Uiso 1 1 calc R U . . .
H16C H 0.586123 0.245064 0.422488 0.065 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
Br1 C11 1.901(2) . ?
N1 H1 0.8800 . ?
N1 C17 1.416(2) . ?
N1 C10 1.402(2) . ?
C38 H38 0.9500 . ?
C38 C33 1.397(3) . ?
C38 C37 1.388(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.396(3) . ?
C34 C35 1.391(3) . ?
C33 C22 1.483(3) . ?
C23 C18 1.491(3) . ?
C23 C24 1.387(3) . ?
C23 C28 1.390(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.395(3) . ?
C18 C17 1.409(3) . ?
C18 C19 1.390(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(3) . ?
C36 C39 1.533(3) . ?
C17 C22 1.406(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C22 C21 1.401(3) . ?
C26 C25 1.394(3) . ?
C26 C29 1.530(3) . ?
C26 C27 1.392(3) . ?
C21 H21 0.9500 . ?
C10 C11 1.397(3) . ?
C10 C15 1.397(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9500 . ?
C39 C40 1.530(3) . ?
C39 C41 1.538(3) . ?
C39 C42 1.532(3) . ?
C11 C12 1.386(3) . ?
C29 C30 1.531(3) . ?
C29 C32 1.534(3) . ?
C29 C31 1.537(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.390(3) . ?
C14 C15 1.384(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(3) . ?
C28 H28 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C13 C16 1.508(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C15 H15 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C17 N1 H1 118.9 . . ?
C10 N1 H1 118.9 . . ?
C10 N1 C17 122.12(16) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C33 120.96(18) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C35 C34 C33 120.98(18) . . ?
C38 C33 C22 120.43(17) . . ?
C34 C33 C38 117.76(18) . . ?
C34 C33 C22 121.79(17) . . ?
C24 C23 C18 121.46(18) . . ?
C24 C23 C28 117.47(18) . . ?
C28 C23 C18 120.99(18) . . ?
C38 C37 H37 119.2 . . ?
C38 C37 C36 121.59(18) . . ?
C36 C37 H37 119.2 . . ?
C17 C18 C23 119.62(17) . . ?
C19 C18 C23 121.17(18) . . ?
C19 C18 C17 119.20(18) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.41(18) . . ?
C36 C35 H35 119.3 . . ?
C37 C36 C35 117.26(18) . . ?
C37 C36 C39 120.20(17) . . ?
C35 C36 C39 122.49(17) . . ?
C18 C17 N1 119.31(17) . . ?
C22 C17 N1 120.31(17) . . ?
C22 C17 C18 120.34(17) . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.73(19) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.87(18) . . ?
C21 C20 H20 120.1 . . ?
C17 C22 C33 121.83(17) . . ?
C21 C22 C33 119.47(17) . . ?
C21 C22 C17 118.70(18) . . ?
C25 C26 C29 120.14(18) . . ?
C27 C26 C25 116.76(18) . . ?
C27 C26 C29 123.05(18) . . ?
C20 C21 C22 121.05(18) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C11 C10 N1 121.45(18) . . ?
C15 C10 N1 122.07(17) . . ?
C15 C10 C11 116.48(18) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.28(19) . . ?
C25 C24 H24 119.4 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.63(19) . . ?
C24 C25 H25 119.2 . . ?
C36 C39 C41 108.44(17) . . ?
C40 C39 C36 112.07(17) . . ?
C40 C39 C41 108.20(18) . . ?
C40 C39 C42 108.08(19) . . ?
C42 C39 C36 110.53(17) . . ?
C42 C39 C41 109.5(2) . . ?
C10 C11 Br1 118.94(15) . . ?
C12 C11 Br1 118.83(15) . . ?
C12 C11 C10 122.23(19) . . ?
C26 C29 C30 112.20(17) . . ?
C26 C29 C32 110.39(17) . . ?
C26 C29 C31 108.56(17) . . ?
C30 C29 C32 108.53(18) . . ?
C30 C29 C31 108.31(18) . . ?
C32 C29 C31 108.77(18) . . ?
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 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.64(18) . . ?
C13 C12 H12 119.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C15 C14 C13 121.5(2) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.63(19) . . ?
C28 C27 H27 119.2 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.15(19) . . ?
C27 C28 H28 119.4 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C13 C14 117.78(19) . . ?
C12 C13 C16 120.71(19) . . ?
C14 C13 C16 121.5(2) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.30(18) . . ?
C14 C15 H15 119.3 . . ?
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 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Br1 C11 C12 C13 178.25(17) . . . . ?
N1 C17 C22 C33 0.4(3) . . . . ?
N1 C17 C22 C21 -179.10(17) . . . . ?
N1 C10 C11 Br1 -0.3(3) . . . . ?
N1 C10 C11 C12 179.17(19) . . . . ?
N1 C10 C15 C14 -178.1(2) . . . . ?
C38 C33 C22 C17 -127.5(2) . . . . ?
C38 C33 C22 C21 52.0(3) . . . . ?
C38 C37 C36 C35 1.1(3) . . . . ?
C38 C37 C36 C39 -176.34(18) . . . . ?
C34 C33 C22 C17 54.4(3) . . . . ?
C34 C33 C22 C21 -126.1(2) . . . . ?
C34 C35 C36 C37 -2.1(3) . . . . ?
C34 C35 C36 C39 175.28(18) . . . . ?
C33 C38 C37 C36 0.9(3) . . . . ?
C33 C34 C35 C36 1.1(3) . . . . ?
C33 C22 C21 C20 178.98(18) . . . . ?
C23 C18 C17 N1 2.4(3) . . . . ?
C23 C18 C17 C22 -175.28(17) . . . . ?
C23 C18 C19 C20 175.89(19) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C37 C38 C33 C34 -1.9(3) . . . . ?
C37 C38 C33 C22 179.88(18) . . . . ?
C37 C36 C39 C40 -170.67(18) . . . . ?
C37 C36 C39 C41 70.0(2) . . . . ?
C37 C36 C39 C42 -50.0(3) . . . . ?
C18 C23 C24 C25 174.6(2) . . . . ?
C18 C23 C28 C27 -174.7(2) . . . . ?
C18 C17 C22 C33 178.07(17) . . . . ?
C18 C17 C22 C21 -1.4(3) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C35 C34 C33 C38 0.9(3) . . . . ?
C35 C34 C33 C22 179.10(18) . . . . ?
C35 C36 C39 C40 12.0(3) . . . . ?
C35 C36 C39 C41 -107.4(2) . . . . ?
C35 C36 C39 C42 132.6(2) . . . . ?
C17 N1 C10 C11 -156.33(19) . . . . ?
C17 N1 C10 C15 23.9(3) . . . . ?
C17 C18 C19 C20 -3.0(3) . . . . ?
C17 C22 C21 C20 -1.5(3) . . . . ?
C19 C18 C17 N1 -178.62(17) . . . . ?
C19 C18 C17 C22 3.7(3) . . . . ?
C19 C20 C21 C22 2.2(3) . . . . ?
C26 C27 C28 C23 0.0(4) . . . . ?
C10 N1 C17 C18 59.3(3) . . . . ?
C10 N1 C17 C22 -123.0(2) . . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
C24 C23 C18 C17 -116.1(2) . . . . ?
C24 C23 C18 C19 65.0(3) . . . . ?
C24 C23 C28 C27 2.1(3) . . . . ?
C25 C26 C29 C30 -179.1(2) . . . . ?
C25 C26 C29 C32 -57.9(3) . . . . ?
C25 C26 C29 C31 61.2(2) . . . . ?
C25 C26 C27 C28 -2.1(3) . . . . ?
C11 C10 C15 C14 2.2(3) . . . . ?
C11 C12 C13 C14 2.3(3) . . . . ?
C11 C12 C13 C16 -177.4(2) . . . . ?
C29 C26 C25 C24 -175.5(2) . . . . ?
C29 C26 C27 C28 175.4(2) . . . . ?
C27 C26 C25 C24 2.0(3) . . . . ?
C27 C26 C29 C30 3.5(3) . . . . ?
C27 C26 C29 C32 124.7(2) . . . . ?
C27 C26 C29 C31 -116.2(2) . . . . ?
C28 C23 C18 C17 60.6(3) . . . . ?
C28 C23 C18 C19 -118.3(2) . . . . ?
C28 C23 C24 C25 -2.2(3) . . . . ?
C13 C14 C15 C10 -1.1(4) . . . . ?
C15 C10 C11 Br1 179.48(15) . . . . ?
C15 C10 C11 C12 -1.1(3) . . . . ?
C15 C14 C13 C12 -1.2(4) . . . . ?
C15 C14 C13 C16 178.5(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_sh170n
_database_code_depnum_ccdc_archive 'CCDC 2341844'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2023-02-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C105 H133 La2 N2 P5, C4 H10 O'
_chemical_formula_sum            'C109 H143 La2 N2 O P5'
_chemical_formula_weight         1929.92
_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'
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                   15.498(3)
_cell_length_b                   16.566(4)
_cell_length_c                   22.288(4)
_cell_angle_alpha                76.309(6)
_cell_angle_beta                 70.924(6)
_cell_angle_gamma                69.957(7)
_cell_volume                     5030.0(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      26.056
_cell_measurement_theta_min      2.196
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.8467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0812 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.9261.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            147923
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.956
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_source                   'Incoatec Microfocus'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON III C14'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.41

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14825
_reflns_number_total             18703
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker Apex 4 v2021.4-0'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         18703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.040
_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)+(0.0351P)²+4.1784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0869
_refine_special_details          
;
 Hydrogens at P3 and P4 were found and refied isotropically without any
 restraints.
;
_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:
 C34(H34), C37(H37), C73(H73), C76(H76)
2.b Secondary CH2 refined with riding coordinates:
 C106(H10J,H10K), C108(H10O,H10P)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16),
 C18(H18), C19(H19), C25(H25), C26(H26), C28(H28), C29(H29), C42(H42), C44(H44),
  C45(H45), C49(H49), C50(H50), C51(H51), C54(H54), C55(H55), C57(H57),
 C58(H58), C64(H64), C65(H65), C67(H67), C68(H68), C81(H81), C83(H83), C90(H90),
  C92(H92), C99(H99), C101(H101)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C46(H46A,H46B,H46C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,
 H62C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,
 H74B,H74C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C94(H94A,H94B,
 H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C103(H10A,H10B,H10C),
 C104(H10D,H10E,H10F), C105(H10G,H10H,H10I), C107(H10L,H10M,H10N), C109(H10Q,
 H10R,H10S)
;
_atom_sites_solution_hydrogens   mixed
_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 0.38156(2) 0.32334(2) 0.79001(2) 0.03159(6) Uani 1 1 d . . . . .
La2 La 0.19083(2) 0.25318(2) 0.72722(2) 0.02918(5) Uani 1 1 d . . . . .
P1 P 0.37988(6) 0.31561(6) 0.93070(4) 0.03441(19) Uani 1 1 d . . . . .
P2 P 0.17408(6) 0.31423(5) 0.58536(4) 0.03172(18) Uani 1 1 d . . . . .
P3 P 0.27235(6) 0.18878(6) 0.84618(4) 0.03726(19) Uani 1 1 d . . . . .
H3 H 0.191(2) 0.240(2) 0.8851(15) 0.042(9) Uiso 1 1 d . . . . .
P4 P 0.40310(6) 0.23118(6) 0.67938(4) 0.03461(18) Uani 1 1 d . . . . .
H4 H 0.444(2) 0.144(2) 0.6954(15) 0.049(10) Uiso 1 1 d . . . . .
P5 P 0.19762(6) 0.39899(6) 0.76813(4) 0.03650(19) Uani 1 1 d . . . . .
N1 N 0.47428(17) 0.40037(16) 0.80733(11) 0.0290(5) Uani 1 1 d . . . . .
N2 N 0.04929(17) 0.25558(16) 0.70535(11) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.5050(2) 0.40891(19) 0.85700(14) 0.0307(7) Uani 1 1 d . . . . .
C2 C 0.4701(2) 0.3685(2) 0.91972(14) 0.0320(7) Uani 1 1 d . . . . .
C3 C 0.5094(2) 0.3682(2) 0.96842(15) 0.0359(7) Uani 1 1 d . . . . .
H3A H 0.486271 0.340099 1.010180 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5802(2) 0.4066(2) 0.95854(16) 0.0385(8) Uani 1 1 d . . . . .
C5 C 0.6119(2) 0.4483(2) 0.89720(16) 0.0376(7) Uani 1 1 d . . . . .
H5 H 0.660195 0.475662 0.888973 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5748(2) 0.4508(2) 0.84769(15) 0.0347(7) Uani 1 1 d . . . . .
H6 H 0.596794 0.481369 0.806702 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6216(3) 0.4021(2) 1.01230(17) 0.0465(9) Uani 1 1 d . . . . .
H7A H 0.690905 0.390623 0.995904 0.070 Uiso 1 1 calc R U . . .
H7B H 0.606811 0.355224 1.046371 0.070 Uiso 1 1 calc R U . . .
H7C H 0.593886 0.457380 1.029513 0.070 Uiso 1 1 calc R U . . .
C8 C 0.5174(2) 0.4341(2) 0.74413(14) 0.0306(7) Uani 1 1 d . . . . .
C9 C 0.4839(2) 0.5227(2) 0.72004(15) 0.0341(7) Uani 1 1 d . . . . .
C10 C 0.5226(2) 0.5523(2) 0.65655(15) 0.0401(8) Uani 1 1 d . . . . .
H10 H 0.500826 0.611957 0.640474 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5922(2) 0.4963(2) 0.61635(16) 0.0441(8) Uani 1 1 d . . . . .
H11 H 0.617090 0.517451 0.572757 0.053 Uiso 1 1 calc R U . . .
C12 C 0.6257(2) 0.4100(2) 0.63904(15) 0.0407(8) Uani 1 1 d . . . . .
H12 H 0.673331 0.371951 0.610816 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5905(2) 0.3773(2) 0.70322(14) 0.0334(7) Uani 1 1 d . . . . .
C14 C 0.4062(2) 0.5840(2) 0.76221(15) 0.0343(7) Uani 1 1 d . . . . .
C15 C 0.3123(2) 0.5831(2) 0.77798(17) 0.0423(8) Uani 1 1 d . . . . .
H15 H 0.297780 0.540873 0.763599 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2391(2) 0.6423(2) 0.81423(17) 0.0438(8) Uani 1 1 d . . . . .
H16 H 0.175513 0.640165 0.823812 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2564(2) 0.7051(2) 0.83703(15) 0.0360(7) Uani 1 1 d . . . . .
C18 C 0.3508(2) 0.7046(2) 0.82212(16) 0.0407(8) Uani 1 1 d . . . . .
H18 H 0.365746 0.745617 0.837499 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4238(2) 0.6456(2) 0.78531(16) 0.0412(8) Uani 1 1 d . . . . .
H19 H 0.487521 0.647611 0.775701 0.049 Uiso 1 1 calc R U . . .
C20 C 0.1724(2) 0.7703(2) 0.87552(16) 0.0414(8) Uani 1 1 d . . . . .
C21 C 0.1144(3) 0.7212(3) 0.93289(18) 0.0549(10) Uani 1 1 d . . . . .
H21A H 0.062347 0.762929 0.958630 0.082 Uiso 1 1 calc R U . . .
H21B H 0.156018 0.682542 0.959348 0.082 Uiso 1 1 calc R U . . .
H21C H 0.087908 0.686907 0.917280 0.082 Uiso 1 1 calc R U . . .
C22 C 0.1092(3) 0.8269(2) 0.83162(18) 0.0494(9) Uani 1 1 d . . . . .
H22A H 0.087145 0.789853 0.815201 0.074 Uiso 1 1 calc R U . . .
H22B H 0.146121 0.859060 0.795633 0.074 Uiso 1 1 calc R U . . .
H22C H 0.054123 0.867934 0.856007 0.074 Uiso 1 1 calc R U . . .
C23 C 0.2046(3) 0.8294(2) 0.90113(18) 0.0526(9) Uani 1 1 d . . . . .
H23A H 0.148827 0.868133 0.926994 0.079 Uiso 1 1 calc R U . . .
H23B H 0.238401 0.864081 0.865143 0.079 Uiso 1 1 calc R U . . .
H23C H 0.247399 0.794096 0.927747 0.079 Uiso 1 1 calc R U . . .
C24 C 0.6332(2) 0.2844(2) 0.72630(14) 0.0336(7) Uani 1 1 d . . . . .
C25 C 0.6460(2) 0.2203(2) 0.69137(16) 0.0401(8) Uani 1 1 d . . . . .
H25 H 0.622680 0.235909 0.654500 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6922(2) 0.1335(2) 0.70894(16) 0.0422(8) Uani 1 1 d . . . . .
H26 H 0.698773 0.091039 0.684316 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7287(2) 0.1082(2) 0.76161(15) 0.0363(7) Uani 1 1 d . . . . .
C28 C 0.7165(2) 0.1728(2) 0.79622(15) 0.0394(8) Uani 1 1 d . . . . .
H28 H 0.741288 0.157437 0.832457 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6696(2) 0.2585(2) 0.77948(15) 0.0374(7) Uani 1 1 d . . . . .
H29 H 0.661968 0.300650 0.804696 0.045 Uiso 1 1 calc R U . . .
C30 C 0.7804(2) 0.0136(2) 0.78290(17) 0.0434(8) Uani 1 1 d . . . . .
C31 C 0.7270(3) -0.0162(3) 0.8508(2) 0.0687(12) Uani 1 1 d . . . . .
H31A H 0.718346 0.024436 0.879249 0.103 Uiso 1 1 calc R U . . .
H31B H 0.763748 -0.074265 0.865942 0.103 Uiso 1 1 calc R U . . .
H31C H 0.664453 -0.018046 0.850678 0.103 Uiso 1 1 calc R U . . .
C32 C 0.7871(3) -0.0479(3) 0.7389(2) 0.0653(11) Uani 1 1 d . . . . .
H32A H 0.722731 -0.045954 0.739857 0.098 Uiso 1 1 calc R U . . .
H32B H 0.821426 -0.107175 0.753726 0.098 Uiso 1 1 calc R U . . .
H32C H 0.821344 -0.029883 0.694960 0.098 Uiso 1 1 calc R U . . .
C33 C 0.8813(3) 0.0080(3) 0.7822(2) 0.0601(11) Uani 1 1 d . . . . .
H33A H 0.915510 0.028395 0.738865 0.090 Uiso 1 1 calc R U . . .
H33B H 0.915309 -0.052290 0.795012 0.090 Uiso 1 1 calc R U . . .
H33C H 0.877853 0.044463 0.812233 0.090 Uiso 1 1 calc R U . . .
C34 C 0.2718(2) 0.3800(2) 0.98367(15) 0.0378(7) Uani 1 1 d . . . . .
H34 H 0.221100 0.350651 0.993386 0.045 Uiso 1 1 calc R U . . .
C35 C 0.2378(3) 0.4696(2) 0.94590(18) 0.0473(9) Uani 1 1 d . . . . .
H35A H 0.286477 0.499905 0.934617 0.071 Uiso 1 1 calc R U . . .
H35B H 0.178156 0.503443 0.972284 0.071 Uiso 1 1 calc R U . . .
H35C H 0.227091 0.462661 0.906681 0.071 Uiso 1 1 calc R U . . .
C36 C 0.2815(3) 0.3880(2) 1.04790(16) 0.0465(9) Uani 1 1 d . . . . .
H36A H 0.306624 0.330043 1.069955 0.070 Uiso 1 1 calc R U . . .
H36B H 0.218898 0.416717 1.074462 0.070 Uiso 1 1 calc R U . . .
H36C H 0.325363 0.422401 1.040456 0.070 Uiso 1 1 calc R U . . .
C37 C 0.4213(2) 0.2090(2) 0.97777(15) 0.0373(7) Uani 1 1 d . . . . .
H37 H 0.451218 0.216168 1.008949 0.045 Uiso 1 1 calc R U . . .
C38 C 0.4961(3) 0.1493(2) 0.93099(18) 0.0525(9) Uani 1 1 d . . . . .
H38A H 0.465184 0.134704 0.904714 0.079 Uiso 1 1 calc R U . . .
H38B H 0.528036 0.095968 0.954994 0.079 Uiso 1 1 calc R U . . .
H38C H 0.543248 0.178683 0.903183 0.079 Uiso 1 1 calc R U . . .
C39 C 0.3405(3) 0.1688(2) 1.01422(17) 0.0484(9) Uani 1 1 d . . . . .
H39A H 0.296421 0.203299 1.047977 0.073 Uiso 1 1 calc R U . . .
H39B H 0.366963 0.109355 1.033577 0.073 Uiso 1 1 calc R U . . .
H39C H 0.306290 0.167700 0.984550 0.073 Uiso 1 1 calc R U . . .
C40 C 0.0158(2) 0.25911(19) 0.65399(14) 0.0300(6) Uani 1 1 d . . . . .
C41 C 0.0669(2) 0.2868(2) 0.59170(14) 0.0325(7) Uani 1 1 d . . . . .
C42 C 0.0344(2) 0.2895(2) 0.53937(15) 0.0386(8) Uani 1 1 d . . . . .
H42 H 0.069268 0.308126 0.497632 0.046 Uiso 1 1 calc R U . . .
C43 C -0.0461(2) 0.2663(2) 0.54557(16) 0.0430(8) Uani 1 1 d . . . . .
C44 C -0.0940(2) 0.2375(2) 0.60690(16) 0.0404(8) Uani 1 1 d . . . . .
H44 H -0.148862 0.220125 0.612673 0.048 Uiso 1 1 calc R U . . .
C45 C -0.0643(2) 0.2334(2) 0.65985(15) 0.0357(7) Uani 1 1 d . . . . .
H45 H -0.098768 0.212665 0.701081 0.043 Uiso 1 1 calc R U . . .
C46 C -0.0797(3) 0.2710(3) 0.48798(19) 0.0619(11) Uani 1 1 d . . . . .
H46A H -0.106458 0.222950 0.494465 0.093 Uiso 1 1 calc R U . . .
H46B H -0.025649 0.266861 0.449492 0.093 Uiso 1 1 calc R U . . .
H46C H -0.128686 0.326304 0.482650 0.093 Uiso 1 1 calc R U . . .
C47 C 0.0016(2) 0.2253(2) 0.76801(14) 0.0321(7) Uani 1 1 d . . . . .
C48 C -0.0785(2) 0.2820(2) 0.80552(14) 0.0338(7) Uani 1 1 d . . . . .
C49 C -0.1145(2) 0.2514(2) 0.86949(16) 0.0441(8) Uani 1 1 d . . . . .
H49 H -0.169092 0.287996 0.894960 0.053 Uiso 1 1 calc R U . . .
C50 C -0.0727(3) 0.1688(2) 0.89706(16) 0.0467(9) Uani 1 1 d . . . . .
H50 H -0.098690 0.149725 0.940960 0.056 Uiso 1 1 calc R U . . .
C51 C 0.0060(3) 0.1144(2) 0.86128(15) 0.0424(8) Uani 1 1 d . . . . .
H51 H 0.034673 0.058397 0.880959 0.051 Uiso 1 1 calc R U . . .
C52 C 0.0449(2) 0.1406(2) 0.79575(14) 0.0335(7) Uani 1 1 d . . . . .
C53 C -0.1185(2) 0.3742(2) 0.77990(14) 0.0344(7) Uani 1 1 d . . . . .
C54 C -0.1771(2) 0.4004(2) 0.73912(16) 0.0427(8) Uani 1 1 d . . . . .
H54 H -0.191996 0.357946 0.725299 0.051 Uiso 1 1 calc R U . . .
C55 C -0.2145(2) 0.4876(2) 0.71819(16) 0.0411(8) Uani 1 1 d . . . . .
H55 H -0.254362 0.503315 0.690247 0.049 Uiso 1 1 calc R U . . .
C56 C -0.1955(2) 0.5525(2) 0.73670(15) 0.0364(7) Uani 1 1 d . . . . .
C57 C -0.1355(3) 0.5250(2) 0.77703(18) 0.0484(9) Uani 1 1 d . . . . .
H57 H -0.119134 0.567198 0.790113 0.058 Uiso 1 1 calc R U . . .
C58 C -0.0992(3) 0.4388(2) 0.79837(17) 0.0460(9) Uani 1 1 d . . . . .
H58 H -0.059842 0.423128 0.826634 0.055 Uiso 1 1 calc R U . . .
C59 C -0.2351(3) 0.6491(2) 0.71485(17) 0.0455(8) Uani 1 1 d . . . . .
C60 C -0.2991(3) 0.6656(3) 0.67108(19) 0.0612(11) Uani 1 1 d . . . . .
H60A H -0.262204 0.637494 0.632742 0.092 Uiso 1 1 calc R U . . .
H60B H -0.323360 0.728222 0.658422 0.092 Uiso 1 1 calc R U . . .
H60C H -0.352693 0.641731 0.693976 0.092 Uiso 1 1 calc R U . . .
C61 C -0.2946(4) 0.6947(3) 0.7733(2) 0.0894(18) Uani 1 1 d . . . . .
H61A H -0.347057 0.669417 0.796769 0.134 Uiso 1 1 calc R U . . .
H61B H -0.320703 0.756650 0.759411 0.134 Uiso 1 1 calc R U . . .
H61C H -0.254409 0.687260 0.801369 0.134 Uiso 1 1 calc R U . . .
C62 C -0.1537(3) 0.6881(3) 0.6775(3) 0.0881(17) Uani 1 1 d . . . . .
H62A H -0.111896 0.679537 0.704774 0.132 Uiso 1 1 calc R U . . .
H62B H -0.179743 0.750366 0.664494 0.132 Uiso 1 1 calc R U . . .
H62C H -0.117000 0.659577 0.639383 0.132 Uiso 1 1 calc R U . . .
C63 C 0.1296(2) 0.0810(2) 0.75844(15) 0.0345(7) Uani 1 1 d . . . . .
C64 C 0.1337(2) 0.0635(2) 0.69908(15) 0.0379(7) Uani 1 1 d . . . . .
H64 H 0.080919 0.091642 0.681440 0.046 Uiso 1 1 calc R U . . .
C65 C 0.2131(2) 0.0058(2) 0.66549(16) 0.0409(8) Uani 1 1 d . . . . .
H65 H 0.212892 -0.005541 0.625731 0.049 Uiso 1 1 calc R U . . .
C66 C 0.2938(2) -0.0361(2) 0.68842(16) 0.0379(7) Uani 1 1 d . . . . .
C67 C 0.2887(2) -0.0191(2) 0.74755(16) 0.0408(8) Uani 1 1 d . . . . .
H67 H 0.341515 -0.047173 0.765104 0.049 Uiso 1 1 calc R U . . .
C68 C 0.2090(2) 0.0377(2) 0.78212(16) 0.0382(8) Uani 1 1 d . . . . .
H68 H 0.208479 0.047174 0.822650 0.046 Uiso 1 1 calc R U . . .
C69 C 0.3796(3) -0.1001(2) 0.65007(17) 0.0459(8) Uani 1 1 d . . . . .
C70 C 0.4651(3) -0.1296(3) 0.6778(2) 0.0608(11) Uani 1 1 d . . . . .
H70A H 0.482698 -0.078827 0.679396 0.091 Uiso 1 1 calc R U . . .
H70B H 0.519055 -0.168124 0.650554 0.091 Uiso 1 1 calc R U . . .
H70C H 0.448572 -0.160765 0.721171 0.091 Uiso 1 1 calc R U . . .
C71 C 0.4105(3) -0.0586(3) 0.57997(18) 0.0563(10) Uani 1 1 d . . . . .
H71A H 0.357146 -0.041014 0.560765 0.084 Uiso 1 1 calc R U . . .
H71B H 0.464448 -0.100780 0.555814 0.084 Uiso 1 1 calc R U . . .
H71C H 0.429737 -0.007525 0.578729 0.084 Uiso 1 1 calc R U . . .
C72 C 0.3499(3) -0.1794(2) 0.65060(19) 0.0552(10) Uani 1 1 d . . . . .
H72A H 0.330421 -0.206990 0.694898 0.083 Uiso 1 1 calc R U . . .
H72B H 0.403770 -0.220918 0.625804 0.083 Uiso 1 1 calc R U . . .
H72C H 0.296320 -0.161153 0.631445 0.083 Uiso 1 1 calc R U . . .
C73 C 0.1420(2) 0.4340(2) 0.56258(15) 0.0385(7) Uani 1 1 d . . . . .
H73 H 0.193814 0.453571 0.566783 0.046 Uiso 1 1 calc R U . . .
C74 C 0.1329(3) 0.4673(2) 0.49442(17) 0.0507(9) Uani 1 1 d . . . . .
H74A H 0.194353 0.445171 0.463833 0.076 Uiso 1 1 calc R U . . .
H74B H 0.114141 0.530918 0.487696 0.076 Uiso 1 1 calc R U . . .
H74C H 0.084425 0.447359 0.487891 0.076 Uiso 1 1 calc R U . . .
C75 C 0.0502(3) 0.4746(2) 0.61179(18) 0.0511(9) Uani 1 1 d . . . . .
H75A H -0.002698 0.457967 0.608383 0.077 Uiso 1 1 calc R U . . .
H75B H 0.036087 0.537952 0.603349 0.077 Uiso 1 1 calc R U . . .
H75C H 0.058671 0.453866 0.655070 0.077 Uiso 1 1 calc R U . . .
C76 C 0.2598(2) 0.2682(2) 0.51305(15) 0.0364(7) Uani 1 1 d . . . . .
H76 H 0.228250 0.287729 0.477375 0.044 Uiso 1 1 calc R U . . .
C77 C 0.3489(2) 0.2983(3) 0.49207(16) 0.0465(9) Uani 1 1 d . . . . .
H77A H 0.330683 0.361845 0.485654 0.070 Uiso 1 1 calc R U . . .
H77B H 0.390194 0.276820 0.451816 0.070 Uiso 1 1 calc R U . . .
H77C H 0.383324 0.275564 0.525237 0.070 Uiso 1 1 calc R U . . .
C78 C 0.2861(3) 0.1697(2) 0.5272(2) 0.0581(10) Uani 1 1 d . . . . .
H78A H 0.316029 0.149725 0.562674 0.087 Uiso 1 1 calc R U . . .
H78B H 0.330821 0.144865 0.488973 0.087 Uiso 1 1 calc R U . . .
H78C H 0.228397 0.151118 0.539083 0.087 Uiso 1 1 calc R U . . .
C79 C 0.2891(2) 0.0830(2) 0.89666(14) 0.0353(7) Uani 1 1 d . . . . .
C80 C 0.3731(2) 0.0149(2) 0.87864(15) 0.0384(8) Uani 1 1 d . . . . .
C81 C 0.3845(2) -0.0656(2) 0.91608(17) 0.0428(8) Uani 1 1 d . . . . .
H81 H 0.440938 -0.111137 0.903283 0.051 Uiso 1 1 calc R U . . .
C82 C 0.3156(3) -0.0815(2) 0.97177(17) 0.0424(8) Uani 1 1 d . . . . .
C83 C 0.2340(3) -0.0147(2) 0.98919(16) 0.0428(8) Uani 1 1 d . . . . .
H83 H 0.186419 -0.024920 1.027307 0.051 Uiso 1 1 calc R U . . .
C84 C 0.2189(2) 0.0671(2) 0.95296(15) 0.0376(7) Uani 1 1 d . . . . .
C85 C 0.4497(3) 0.0282(2) 0.81791(17) 0.0483(9) Uani 1 1 d . . . . .
H85A H 0.422758 0.045088 0.781110 0.072 Uiso 1 1 calc R U . . .
H85B H 0.501726 -0.025948 0.812670 0.072 Uiso 1 1 calc R U . . .
H85C H 0.474349 0.074045 0.820498 0.072 Uiso 1 1 calc R U . . .
C86 C 0.3291(3) -0.1706(3) 1.0122(2) 0.0601(11) Uani 1 1 d . . . . .
H86A H 0.357373 -0.172067 1.046060 0.090 Uiso 1 1 calc R U . . .
H86B H 0.371512 -0.214942 0.984991 0.090 Uiso 1 1 calc R U . . .
H86C H 0.267137 -0.182019 1.031696 0.090 Uiso 1 1 calc R U . . .
C87 C 0.1278(3) 0.1344(2) 0.97737(18) 0.0519(9) Uani 1 1 d . . . . .
H87A H 0.141832 0.180191 0.990118 0.078 Uiso 1 1 calc R U . . .
H87B H 0.086868 0.107515 1.014491 0.078 Uiso 1 1 calc R U . . .
H87C H 0.094889 0.159490 0.943485 0.078 Uiso 1 1 calc R U . . .
C88 C 0.4868(2) 0.2535(2) 0.60263(14) 0.0336(7) Uani 1 1 d . . . . .
C89 C 0.4810(2) 0.3405(2) 0.57592(15) 0.0374(7) Uani 1 1 d . . . . .
C90 C 0.5480(2) 0.3591(2) 0.51999(16) 0.0423(8) Uani 1 1 d . . . . .
H90 H 0.542982 0.418047 0.502127 0.051 Uiso 1 1 calc R U . . .
C91 C 0.6218(2) 0.2949(2) 0.48926(15) 0.0413(8) Uani 1 1 d . . . . .
C92 C 0.6259(2) 0.2099(2) 0.51532(16) 0.0432(8) Uani 1 1 d . . . . .
H92 H 0.676243 0.164905 0.494809 0.052 Uiso 1 1 calc R U . . .
C93 C 0.5593(2) 0.1873(2) 0.57033(15) 0.0374(7) Uani 1 1 d . . . . .
C94 C 0.4036(3) 0.4146(2) 0.60706(17) 0.0501(9) Uani 1 1 d . . . . .
H94A H 0.343222 0.399875 0.623341 0.075 Uiso 1 1 calc R U . . .
H94B H 0.396803 0.467077 0.575406 0.075 Uiso 1 1 calc R U . . .
H94C H 0.420647 0.424919 0.642665 0.075 Uiso 1 1 calc R U . . .
C95 C 0.6945(3) 0.3186(3) 0.42981(17) 0.0543(10) Uani 1 1 d . . . . .
H95A H 0.717197 0.362921 0.437187 0.081 Uiso 1 1 calc R U . . .
H95B H 0.665322 0.341515 0.394006 0.081 Uiso 1 1 calc R U . . .
H95C H 0.748388 0.266974 0.419491 0.081 Uiso 1 1 calc R U . . .
C96 C 0.5663(3) 0.0929(2) 0.59391(18) 0.0517(9) Uani 1 1 d . . . . .
H96A H 0.584213 0.076074 0.634398 0.078 Uiso 1 1 calc R U . . .
H96B H 0.614782 0.057584 0.561937 0.078 Uiso 1 1 calc R U . . .
H96C H 0.504487 0.083518 0.600765 0.078 Uiso 1 1 calc R U . . .
C97 C 0.1073(2) 0.4956(2) 0.79847(14) 0.0318(7) Uani 1 1 d . . . . .
C98 C 0.0518(2) 0.4936(2) 0.86367(15) 0.0337(7) Uani 1 1 d . . . . .
C99 C -0.0127(2) 0.5692(2) 0.88508(15) 0.0375(7) Uani 1 1 d . . . . .
H99 H -0.048258 0.566977 0.928864 0.045 Uiso 1 1 calc R U . . .
C100 C -0.0279(2) 0.6478(2) 0.84570(16) 0.0390(8) Uani 1 1 d . . . . .
C101 C 0.0244(2) 0.6490(2) 0.78221(16) 0.0408(8) Uani 1 1 d . . . . .
H101 H 0.014227 0.702153 0.754025 0.049 Uiso 1 1 calc R U . . .
C102 C 0.0913(2) 0.5758(2) 0.75805(15) 0.0360(7) Uani 1 1 d . . . . .
C103 C 0.0608(2) 0.4097(2) 0.90912(15) 0.0412(8) Uani 1 1 d . . . . .
H10A H 0.041223 0.369431 0.894073 0.062 Uiso 1 1 calc R U . . .
H10B H 0.019795 0.421150 0.952025 0.062 Uiso 1 1 calc R U . . .
H10C H 0.127239 0.383917 0.910824 0.062 Uiso 1 1 calc R U . . .
C104 C -0.0994(3) 0.7291(2) 0.8705(2) 0.0566(10) Uani 1 1 d . . . . .
H10D H -0.159168 0.739029 0.859839 0.085 Uiso 1 1 calc R U . . .
H10E H -0.074113 0.778647 0.850525 0.085 Uiso 1 1 calc R U . . .
H10F H -0.111457 0.722302 0.917096 0.085 Uiso 1 1 calc R U . . .
C105 C 0.1471(3) 0.5846(2) 0.68864(16) 0.0487(9) Uani 1 1 d . . . . .
H10G H 0.212934 0.580455 0.685754 0.073 Uiso 1 1 calc R U . . .
H10H H 0.117782 0.640911 0.666453 0.073 Uiso 1 1 calc R U . . .
H10I H 0.147047 0.537989 0.668537 0.073 Uiso 1 1 calc R U . . .
O1 O 0.1121(2) -0.0410(2) 0.55661(14) 0.0674(8) Uani 1 1 d . . . . .
C106 C 0.0913(3) 0.0431(3) 0.5220(2) 0.0738(13) Uani 1 1 d . . . . .
H10J H 0.084812 0.086146 0.548563 0.089 Uiso 1 1 calc R U . . .
H10K H 0.030242 0.056800 0.511301 0.089 Uiso 1 1 calc R U . . .
C107 C 0.1702(4) 0.0480(4) 0.4615(2) 0.0961(17) Uani 1 1 d . . . . .
H10L H 0.176935 0.004735 0.435667 0.144 Uiso 1 1 calc R U . . .
H10M H 0.230141 0.036221 0.472412 0.144 Uiso 1 1 calc R U . . .
H10N H 0.155026 0.106074 0.437024 0.144 Uiso 1 1 calc R U . . .
C108 C 0.0378(3) -0.0498(3) 0.6124(2) 0.0675(12) Uani 1 1 d . . . . .
H10O H -0.021415 -0.040229 0.600365 0.081 Uiso 1 1 calc R U . . .
H10P H 0.025777 -0.005257 0.639331 0.081 Uiso 1 1 calc R U . . .
C109 C 0.0631(4) -0.1383(3) 0.6500(2) 0.0842(15) Uani 1 1 d . . . . .
H10Q H 0.073607 -0.182259 0.623654 0.126 Uiso 1 1 calc R U . . .
H10R H 0.010861 -0.143006 0.688692 0.126 Uiso 1 1 calc R U . . .
H10S H 0.121399 -0.147506 0.662211 0.126 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 La2 4.2281(7) . ?
La1 P1 3.0998(10) . ?
La1 P3 3.0465(10) . ?
La1 P4 3.0687(10) . ?
La1 P5 2.8471(11) . ?
La1 N1 2.386(2) . ?
La1 C8 3.032(3) . ?
La2 P2 3.1510(10) . ?
La2 P3 3.1130(10) . ?
La2 P4 3.0268(11) . ?
La2 P5 2.8207(10) . ?
La2 N2 2.383(2) . ?
La2 C47 2.937(3) . ?
P1 C2 1.816(3) . ?
P1 C34 1.848(3) . ?
P1 C37 1.848(3) . ?
P2 C41 1.821(3) . ?
P2 C73 1.858(3) . ?
P2 C76 1.853(3) . ?
P3 H3 1.40(3) . ?
P3 C79 1.831(3) . ?
P4 H4 1.37(3) . ?
P4 C88 1.823(3) . ?
P5 C97 1.827(3) . ?
N1 C1 1.391(4) . ?
N1 C8 1.418(4) . ?
N2 C40 1.385(4) . ?
N2 C47 1.413(4) . ?
C1 C2 1.416(4) . ?
C1 C6 1.413(4) . ?
C2 C3 1.406(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.383(4) . ?
C4 C5 1.391(5) . ?
C4 C7 1.510(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.414(4) . ?
C8 C13 1.414(4) . ?
C9 C10 1.386(4) . ?
C9 C14 1.496(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.401(4) . ?
C13 C24 1.491(4) . ?
C14 C15 1.385(5) . ?
C14 C19 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(5) . ?
C17 C18 1.389(5) . ?
C17 C20 1.531(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.537(5) . ?
C20 C22 1.536(5) . ?
C20 C23 1.523(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.385(4) . ?
C24 C29 1.392(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(4) . ?
C27 C28 1.391(5) . ?
C27 C30 1.535(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.525(5) . ?
C30 C32 1.531(5) . ?
C30 C33 1.531(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.533(5) . ?
C34 C36 1.528(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.524(5) . ?
C37 C39 1.524(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.412(4) . ?
C40 C45 1.405(4) . ?
C41 C42 1.400(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(5) . ?
C43 C44 1.385(5) . ?
C43 C46 1.512(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(4) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.421(4) . ?
C47 C52 1.420(4) . ?
C48 C49 1.390(4) . ?
C48 C53 1.487(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.374(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.410(4) . ?
C52 C63 1.475(4) . ?
C53 C54 1.387(4) . ?
C53 C58 1.383(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(5) . ?
C56 C57 1.394(5) . ?
C56 C59 1.526(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.373(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.526(5) . ?
C59 C61 1.524(5) . ?
C59 C62 1.523(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.398(4) . ?
C63 C68 1.395(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.401(5) . ?
C66 C67 1.384(4) . ?
C66 C69 1.530(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.525(5) . ?
C69 C71 1.540(5) . ?
C69 C72 1.531(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 1.0000 . ?
C73 C74 1.524(4) . ?
C73 C75 1.534(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76 1.0000 . ?
C76 C77 1.522(5) . ?
C76 C78 1.520(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.412(5) . ?
C79 C84 1.405(4) . ?
C80 C81 1.383(5) . ?
C80 C85 1.509(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.386(5) . ?
C82 C83 1.377(5) . ?
C82 C86 1.522(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.389(5) . ?
C84 C87 1.496(5) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.407(5) . ?
C88 C93 1.409(4) . ?
C89 C90 1.385(4) . ?
C89 C94 1.508(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.382(5) . ?
C91 C92 1.379(5) . ?
C91 C95 1.504(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.388(5) . ?
C93 C96 1.505(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.426(4) . ?
C97 C102 1.411(4) . ?
C98 C99 1.382(4) . ?
C98 C103 1.507(4) . ?
C99 H99 0.9500 . ?
C99 C100 1.380(5) . ?
C100 C101 1.382(5) . ?
C100 C104 1.508(5) . ?
C101 H101 0.9500 . ?
C101 C102 1.384(5) . ?
C102 C105 1.506(4) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
O1 C106 1.409(5) . ?
O1 C108 1.410(5) . ?
C106 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 C107 1.503(6) . ?
C107 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C108 C109 1.498(6) . ?
C109 H10Q 0.9800 . ?
C109 H10R 0.9800 . ?
C109 H10S 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
P1 La1 La2 126.850(17) . . ?
P3 La1 La2 47.311(18) . . ?
P3 La1 P1 84.46(2) . . ?
P3 La1 P4 73.01(3) . . ?
P4 La1 La2 45.674(17) . . ?
P4 La1 P1 150.04(2) . . ?
P5 La1 La2 41.52(2) . . ?
P5 La1 P1 113.18(3) . . ?
P5 La1 P3 72.53(3) . . ?
P5 La1 P4 79.03(3) . . ?
P5 La1 C8 117.52(6) . . ?
N1 La1 La2 163.93(6) . . ?
N1 La1 P1 63.16(6) . . ?
N1 La1 P3 146.79(6) . . ?
N1 La1 P4 133.34(6) . . ?
N1 La1 P5 125.41(6) . . ?
N1 La1 C8 27.14(8) . . ?
C8 La1 La2 140.70(6) . . ?
C8 La1 P1 90.29(6) . . ?
C8 La1 P3 169.92(6) . . ?
C8 La1 P4 108.66(6) . . ?
P2 La2 La1 120.706(17) . . ?
P3 La2 La1 45.999(18) . . ?
P3 La2 P2 162.48(2) . . ?
P4 La2 La1 46.492(19) . . ?
P4 La2 P2 89.82(2) . . ?
P4 La2 P3 72.66(3) . . ?
P5 La2 La1 41.994(19) . . ?
P5 La2 P2 105.80(3) . . ?
P5 La2 P3 71.86(3) . . ?
P5 La2 P4 80.16(3) . . ?
P5 La2 C47 114.71(6) . . ?
N2 La2 La1 161.36(6) . . ?
N2 La2 P2 61.81(6) . . ?
N2 La2 P3 134.94(6) . . ?
N2 La2 P4 148.03(6) . . ?
N2 La2 P5 119.73(6) . . ?
N2 La2 C47 28.44(8) . . ?
C47 La2 La1 143.14(6) . . ?
C47 La2 P2 90.24(6) . . ?
C47 La2 P3 106.62(6) . . ?
C47 La2 P4 164.46(6) . . ?
C2 P1 La1 101.34(10) . . ?
C2 P1 C34 104.36(15) . . ?
C2 P1 C37 104.03(14) . . ?
C34 P1 La1 118.13(10) . . ?
C34 P1 C37 107.48(15) . . ?
C37 P1 La1 119.17(11) . . ?
C41 P2 La2 100.72(10) . . ?
C41 P2 C73 104.12(15) . . ?
C41 P2 C76 103.30(14) . . ?
C73 P2 La2 113.58(11) . . ?
C76 P2 La2 126.30(11) . . ?
C76 P2 C73 105.95(15) . . ?
La1 P3 La2 86.69(2) . . ?
La1 P3 H3 98.2(13) . . ?
La2 P3 H3 92.9(13) . . ?
C79 P3 La1 136.81(10) . . ?
C79 P3 La2 129.59(10) . . ?
C79 P3 H3 101.7(13) . . ?
La1 P4 H4 107.7(13) . . ?
La2 P4 La1 87.83(2) . . ?
La2 P4 H4 104.2(14) . . ?
C88 P4 La1 117.91(10) . . ?
C88 P4 La2 136.06(10) . . ?
C88 P4 H4 100.8(14) . . ?
La2 P5 La1 96.49(3) . . ?
C97 P5 La1 126.71(10) . . ?
C97 P5 La2 133.92(10) . . ?
C1 N1 La1 138.73(19) . . ?
C1 N1 C8 117.7(2) . . ?
C8 N1 La1 102.69(17) . . ?
C40 N2 La2 140.10(19) . . ?
C40 N2 C47 119.9(2) . . ?
C47 N2 La2 98.12(17) . . ?
N1 C1 C2 118.9(3) . . ?
N1 C1 C6 123.4(3) . . ?
C6 C1 C2 117.5(3) . . ?
C1 C2 P1 116.7(2) . . ?
C3 C2 P1 124.2(2) . . ?
C3 C2 C1 119.0(3) . . ?
C2 C3 H3A 118.4 . . ?
C4 C3 C2 123.3(3) . . ?
C4 C3 H3A 118.4 . . ?
C3 C4 C5 117.2(3) . . ?
C3 C4 C7 120.9(3) . . ?
C5 C4 C7 121.9(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 H6 119.3 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 La1 50.17(13) . . ?
C9 C8 La1 119.3(2) . . ?
C9 C8 N1 120.9(3) . . ?
C9 C8 C13 119.4(3) . . ?
C13 C8 La1 96.06(19) . . ?
C13 C8 N1 119.6(3) . . ?
C8 C9 C14 120.5(3) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 C14 120.1(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C24 122.4(3) . . ?
C12 C13 C8 118.9(3) . . ?
C12 C13 C24 118.7(3) . . ?
C15 C14 C9 120.9(3) . . ?
C19 C14 C9 122.0(3) . . ?
C19 C14 C15 117.1(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.7(3) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C20 119.4(3) . . ?
C18 C17 C16 116.6(3) . . ?
C18 C17 C20 123.9(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 C18 121.6(3) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C17 C20 C21 109.4(3) . . ?
C17 C20 C22 108.6(3) . . ?
C22 C20 C21 109.8(3) . . ?
C23 C20 C17 112.4(3) . . ?
C23 C20 C21 108.1(3) . . ?
C23 C20 C22 108.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C13 120.2(3) . . ?
C25 C24 C29 117.0(3) . . ?
C29 C24 C13 122.5(3) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.7(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 117.1(3) . . ?
C26 C27 C30 123.1(3) . . ?
C28 C27 C30 119.7(3) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 121.9(3) . . ?
C29 C28 H28 119.0 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.2(3) . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C27 109.7(3) . . ?
C31 C30 C32 108.1(3) . . ?
C31 C30 C33 109.2(3) . . ?
C32 C30 C27 112.2(3) . . ?
C33 C30 C27 108.9(3) . . ?
C33 C30 C32 108.8(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 . . ?
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 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P1 C34 H34 107.1 . . ?
C35 C34 P1 108.2(2) . . ?
C35 C34 H34 107.1 . . ?
C36 C34 P1 115.8(2) . . ?
C36 C34 H34 107.1 . . ?
C36 C34 C35 111.1(3) . . ?
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 . . ?
P1 C37 H37 109.2 . . ?
C38 C37 P1 107.5(2) . . ?
C38 C37 H37 109.2 . . ?
C39 C37 P1 112.4(2) . . ?
C39 C37 H37 109.2 . . ?
C39 C37 C38 109.4(3) . . ?
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 . . ?
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 . . ?
N2 C40 C41 118.6(3) . . ?
N2 C40 C45 123.7(3) . . ?
C45 C40 C41 117.7(3) . . ?
C40 C41 P2 116.6(2) . . ?
C42 C41 P2 124.4(2) . . ?
C42 C41 C40 119.0(3) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 C41 123.1(3) . . ?
C43 C42 H42 118.4 . . ?
C42 C43 C44 117.0(3) . . ?
C42 C43 C46 121.6(3) . . ?
C44 C43 C46 121.4(3) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 121.9(3) . . ?
C45 C44 H44 119.0 . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.3(3) . . ?
C44 C45 H45 119.4 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 C47 La2 53.45(14) . . ?
N2 C47 C48 120.9(3) . . ?
N2 C47 C52 117.7(3) . . ?
C48 C47 La2 121.2(2) . . ?
C52 C47 La2 87.02(18) . . ?
C52 C47 C48 120.7(3) . . ?
C47 C48 C53 121.9(3) . . ?
C49 C48 C47 118.1(3) . . ?
C49 C48 C53 119.8(3) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.6(3) . . ?
C50 C49 H49 119.2 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(3) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 120.9(3) . . ?
C52 C51 H51 119.5 . . ?
C47 C52 C63 121.9(3) . . ?
C51 C52 C47 118.2(3) . . ?
C51 C52 C63 119.8(3) . . ?
C54 C53 C48 123.7(3) . . ?
C58 C53 C48 119.4(3) . . ?
C58 C53 C54 116.9(3) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.1(3) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 118.9 . . ?
C56 C55 C54 122.2(3) . . ?
C56 C55 H55 118.9 . . ?
C55 C56 C57 116.1(3) . . ?
C55 C56 C59 123.9(3) . . ?
C57 C56 C59 120.1(3) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 C56 121.9(3) . . ?
C58 C57 H57 119.1 . . ?
C53 C58 H58 119.0 . . ?
C57 C58 C53 121.9(3) . . ?
C57 C58 H58 119.0 . . ?
C56 C59 C60 112.0(3) . . ?
C61 C59 C56 109.3(3) . . ?
C61 C59 C60 107.8(3) . . ?
C62 C59 C56 110.1(3) . . ?
C62 C59 C60 107.5(3) . . ?
C62 C59 C61 110.1(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C52 122.2(3) . . ?
C68 C63 C52 120.9(3) . . ?
C68 C63 C64 116.9(3) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 C63 121.3(3) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 119.0 . . ?
C64 C65 C66 121.9(3) . . ?
C66 C65 H65 119.0 . . ?
C65 C66 C69 120.2(3) . . ?
C67 C66 C65 116.3(3) . . ?
C67 C66 C69 123.4(3) . . ?
C66 C67 H67 118.8 . . ?
C66 C67 C68 122.3(3) . . ?
C68 C67 H67 118.8 . . ?
C63 C68 H68 119.4 . . ?
C67 C68 C63 121.2(3) . . ?
C67 C68 H68 119.4 . . ?
C66 C69 C71 110.5(3) . . ?
C66 C69 C72 108.3(3) . . ?
C70 C69 C66 112.4(3) . . ?
C70 C69 C71 108.2(3) . . ?
C70 C69 C72 109.1(3) . . ?
C72 C69 C71 108.4(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
P2 C73 H73 107.1 . . ?
C74 C73 P2 115.9(2) . . ?
C74 C73 H73 107.1 . . ?
C74 C73 C75 111.0(3) . . ?
C75 C73 P2 108.3(2) . . ?
C75 C73 H73 107.1 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
P2 C76 H76 108.6 . . ?
C77 C76 P2 111.6(2) . . ?
C77 C76 H76 108.6 . . ?
C78 C76 P2 109.0(2) . . ?
C78 C76 H76 108.6 . . ?
C78 C76 C77 110.3(3) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 P3 119.9(2) . . ?
C84 C79 P3 121.3(3) . . ?
C84 C79 C80 118.7(3) . . ?
C79 C80 C85 120.7(3) . . ?
C81 C80 C79 119.8(3) . . ?
C81 C80 C85 119.5(3) . . ?
C80 C81 H81 119.1 . . ?
C80 C81 C82 121.7(3) . . ?
C82 C81 H81 119.1 . . ?
C81 C82 C86 121.0(3) . . ?
C83 C82 C81 118.2(3) . . ?
C83 C82 C86 120.8(3) . . ?
C82 C83 H83 118.8 . . ?
C82 C83 C84 122.3(3) . . ?
C84 C83 H83 118.8 . . ?
C79 C84 C87 123.5(3) . . ?
C83 C84 C79 119.3(3) . . ?
C83 C84 C87 117.2(3) . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 P4 118.6(2) . . ?
C89 C88 C93 118.7(3) . . ?
C93 C88 P4 122.6(2) . . ?
C88 C89 C94 121.5(3) . . ?
C90 C89 C88 119.6(3) . . ?
C90 C89 C94 118.9(3) . . ?
C89 C90 H90 118.9 . . ?
C91 C90 C89 122.3(3) . . ?
C91 C90 H90 118.9 . . ?
C90 C91 C95 120.2(3) . . ?
C92 C91 C90 117.6(3) . . ?
C92 C91 C95 122.3(3) . . ?
C91 C92 H92 118.7 . . ?
C91 C92 C93 122.7(3) . . ?
C93 C92 H92 118.7 . . ?
C88 C93 C96 121.7(3) . . ?
C92 C93 C88 119.0(3) . . ?
C92 C93 C96 119.3(3) . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C91 C95 H95A 109.5 . . ?
C91 C95 H95B 109.5 . . ?
C91 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 P5 121.6(2) . . ?
C102 C97 P5 120.8(2) . . ?
C102 C97 C98 117.5(3) . . ?
C97 C98 C103 120.9(3) . . ?
C99 C98 C97 119.5(3) . . ?
C99 C98 C103 119.5(3) . . ?
C98 C99 H99 118.5 . . ?
C100 C99 C98 122.9(3) . . ?
C100 C99 H99 118.5 . . ?
C99 C100 C101 117.3(3) . . ?
C99 C100 C104 121.6(3) . . ?
C101 C100 C104 121.1(3) . . ?
C100 C101 H101 118.7 . . ?
C100 C101 C102 122.6(3) . . ?
C102 C101 H101 118.7 . . ?
C97 C102 C105 121.4(3) . . ?
C101 C102 C97 120.1(3) . . ?
C101 C102 C105 118.5(3) . . ?
C98 C103 H10A 109.5 . . ?
C98 C103 H10B 109.5 . . ?
C98 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C100 C104 H10D 109.5 . . ?
C100 C104 H10E 109.5 . . ?
C100 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C102 C105 H10G 109.5 . . ?
C102 C105 H10H 109.5 . . ?
C102 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C106 O1 C108 111.5(3) . . ?
O1 C106 H10J 109.8 . . ?
O1 C106 H10K 109.8 . . ?
O1 C106 C107 109.5(4) . . ?
H10J C106 H10K 108.2 . . ?
C107 C106 H10J 109.8 . . ?
C107 C106 H10K 109.8 . . ?
C106 C107 H10L 109.5 . . ?
C106 C107 H10M 109.5 . . ?
C106 C107 H10N 109.5 . . ?
H10L C107 H10M 109.5 . . ?
H10L C107 H10N 109.5 . . ?
H10M C107 H10N 109.5 . . ?
O1 C108 H10O 109.5 . . ?
O1 C108 H10P 109.5 . . ?
O1 C108 C109 110.6(4) . . ?
H10O C108 H10P 108.1 . . ?
C109 C108 H10O 109.5 . . ?
C109 C108 H10P 109.5 . . ?
C108 C109 H10Q 109.5 . . ?
C108 C109 H10R 109.5 . . ?
C108 C109 H10S 109.5 . . ?
H10Q C109 H10R 109.5 . . ?
H10Q C109 H10S 109.5 . . ?
H10R C109 H10S 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 C2 C1 9.0(2) . . . . ?
La1 P1 C2 C3 -168.0(2) . . . . ?
La1 P1 C34 C35 -43.0(3) . . . . ?
La1 P1 C34 C36 -168.5(2) . . . . ?
La1 P1 C37 C38 29.8(3) . . . . ?
La1 P1 C37 C39 -90.6(2) . . . . ?
La1 P3 C79 C80 -54.9(3) . . . . ?
La1 P3 C79 C84 126.3(2) . . . . ?
La1 P4 C88 C89 -50.4(3) . . . . ?
La1 P4 C88 C93 127.0(2) . . . . ?
La1 P5 C97 C98 -75.6(3) . . . . ?
La1 P5 C97 C102 103.3(2) . . . . ?
La1 N1 C1 C2 -6.6(4) . . . . ?
La1 N1 C1 C6 168.7(2) . . . . ?
La1 N1 C8 C9 104.2(3) . . . . ?
La1 N1 C8 C13 -71.6(3) . . . . ?
La1 C8 C9 C10 -116.4(3) . . . . ?
La1 C8 C9 C14 62.5(3) . . . . ?
La1 C8 C13 C12 126.5(3) . . . . ?
La1 C8 C13 C24 -55.0(3) . . . . ?
La2 P2 C41 C40 7.7(2) . . . . ?
La2 P2 C41 C42 -170.6(3) . . . . ?
La2 P2 C73 C74 180.0(2) . . . . ?
La2 P2 C73 C75 -54.5(3) . . . . ?
La2 P2 C76 C77 -76.2(3) . . . . ?
La2 P2 C76 C78 45.9(3) . . . . ?
La2 P3 C79 C80 85.7(3) . . . . ?
La2 P3 C79 C84 -93.2(3) . . . . ?
La2 P4 C88 C89 68.8(3) . . . . ?
La2 P4 C88 C93 -113.8(2) . . . . ?
La2 P5 C97 C98 80.5(3) . . . . ?
La2 P5 C97 C102 -100.6(3) . . . . ?
La2 N2 C40 C41 -17.6(5) . . . . ?
La2 N2 C40 C45 159.8(2) . . . . ?
La2 N2 C47 C48 107.9(3) . . . . ?
La2 N2 C47 C52 -62.5(3) . . . . ?
La2 C47 C48 C49 -108.4(3) . . . . ?
La2 C47 C48 C53 66.1(3) . . . . ?
La2 C47 C52 C51 125.1(3) . . . . ?
La2 C47 C52 C63 -53.5(3) . . . . ?
P1 C2 C3 C4 178.0(3) . . . . ?
P2 C41 C42 C43 178.4(3) . . . . ?
P3 C79 C80 C81 -178.4(2) . . . . ?
P3 C79 C80 C85 -0.2(4) . . . . ?
P3 C79 C84 C83 178.9(2) . . . . ?
P3 C79 C84 C87 -2.1(4) . . . . ?
P4 C88 C89 C90 175.5(2) . . . . ?
P4 C88 C89 C94 -4.1(4) . . . . ?
P4 C88 C93 C92 -173.7(2) . . . . ?
P4 C88 C93 C96 6.3(4) . . . . ?
P5 C97 C98 C99 177.2(2) . . . . ?
P5 C97 C98 C103 -4.3(4) . . . . ?
P5 C97 C102 C101 -178.2(2) . . . . ?
P5 C97 C102 C105 0.4(4) . . . . ?
N1 C1 C2 P1 -4.7(4) . . . . ?
N1 C1 C2 C3 172.4(3) . . . . ?
N1 C1 C6 C5 -171.7(3) . . . . ?
N1 C8 C9 C10 -175.0(3) . . . . ?
N1 C8 C9 C14 3.8(4) . . . . ?
N1 C8 C13 C12 173.6(3) . . . . ?
N1 C8 C13 C24 -7.9(4) . . . . ?
N2 C40 C41 P2 0.7(4) . . . . ?
N2 C40 C41 C42 179.1(3) . . . . ?
N2 C40 C45 C44 -179.4(3) . . . . ?
N2 C47 C48 C49 -171.7(3) . . . . ?
N2 C47 C48 C53 2.8(4) . . . . ?
N2 C47 C52 C51 170.6(3) . . . . ?
N2 C47 C52 C63 -8.0(4) . . . . ?
C1 N1 C8 La1 171.4(3) . . . . ?
C1 N1 C8 C9 -84.4(3) . . . . ?
C1 N1 C8 C13 99.8(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 P1 C34 C35 68.5(2) . . . . ?
C2 P1 C34 C36 -57.0(3) . . . . ?
C2 P1 C37 C38 -82.0(3) . . . . ?
C2 P1 C37 C39 157.6(2) . . . . ?
C2 C1 C6 C5 3.7(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C2 C3 C4 C7 -178.3(3) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C1 -1.9(5) . . . . ?
C6 C1 C2 P1 179.6(2) . . . . ?
C6 C1 C2 C3 -3.2(4) . . . . ?
C7 C4 C5 C6 178.8(3) . . . . ?
C8 N1 C1 C2 -173.9(3) . . . . ?
C8 N1 C1 C6 1.4(4) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C8 C9 C14 C15 -75.0(4) . . . . ?
C8 C9 C14 C19 107.3(4) . . . . ?
C8 C13 C24 C25 133.5(3) . . . . ?
C8 C13 C24 C29 -52.5(4) . . . . ?
C9 C8 C13 C12 -2.2(4) . . . . ?
C9 C8 C13 C24 176.3(3) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C9 C14 C15 C16 -176.6(3) . . . . ?
C9 C14 C19 C18 177.2(3) . . . . ?
C10 C9 C14 C15 103.9(4) . . . . ?
C10 C9 C14 C19 -73.8(4) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C11 C12 C13 C8 2.1(5) . . . . ?
C11 C12 C13 C24 -176.5(3) . . . . ?
C12 C13 C24 C25 -48.1(4) . . . . ?
C12 C13 C24 C29 126.0(3) . . . . ?
C13 C8 C9 C10 0.7(4) . . . . ?
C13 C8 C9 C14 179.6(3) . . . . ?
C13 C24 C25 C26 175.1(3) . . . . ?
C13 C24 C29 C28 -174.0(3) . . . . ?
C14 C9 C10 C11 -177.9(3) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C14 C19 C18 -0.6(5) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C15 C16 C17 C20 178.5(3) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C16 C17 C20 C21 55.3(4) . . . . ?
C16 C17 C20 C22 -64.5(4) . . . . ?
C16 C17 C20 C23 175.4(3) . . . . ?
C17 C18 C19 C14 -0.6(5) . . . . ?
C18 C17 C20 C21 -125.6(3) . . . . ?
C18 C17 C20 C22 114.6(4) . . . . ?
C18 C17 C20 C23 -5.4(5) . . . . ?
C19 C14 C15 C16 1.2(5) . . . . ?
C20 C17 C18 C19 -177.9(3) . . . . ?
C24 C25 C26 C27 -1.1(5) . . . . ?
C25 C24 C29 C28 0.2(5) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
C25 C26 C27 C30 -179.8(3) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C26 C27 C30 C31 -119.7(4) . . . . ?
C26 C27 C30 C32 0.5(5) . . . . ?
C26 C27 C30 C33 120.9(4) . . . . ?
C27 C28 C29 C24 -0.9(5) . . . . ?
C28 C27 C30 C31 60.0(4) . . . . ?
C28 C27 C30 C32 -179.8(3) . . . . ?
C28 C27 C30 C33 -59.4(4) . . . . ?
C29 C24 C25 C26 0.7(5) . . . . ?
C30 C27 C28 C29 -179.2(3) . . . . ?
C34 P1 C2 C1 -114.2(2) . . . . ?
C34 P1 C2 C3 68.8(3) . . . . ?
C34 P1 C37 C38 167.7(2) . . . . ?
C34 P1 C37 C39 47.3(3) . . . . ?
C37 P1 C2 C1 133.2(2) . . . . ?
C37 P1 C2 C3 -43.8(3) . . . . ?
C37 P1 C34 C35 178.6(2) . . . . ?
C37 P1 C34 C36 53.1(3) . . . . ?
C40 N2 C47 La2 167.4(3) . . . . ?
C40 N2 C47 C48 -84.8(4) . . . . ?
C40 N2 C47 C52 104.9(3) . . . . ?
C40 C41 C42 C43 0.1(5) . . . . ?
C41 P2 C73 C74 -71.4(3) . . . . ?
C41 P2 C73 C75 54.1(3) . . . . ?
C41 P2 C76 C77 169.6(2) . . . . ?
C41 P2 C76 C78 -68.4(3) . . . . ?
C41 C40 C45 C44 -2.0(5) . . . . ?
C41 C42 C43 C44 -1.5(5) . . . . ?
C41 C42 C43 C46 179.3(3) . . . . ?
C42 C43 C44 C45 1.1(5) . . . . ?
C43 C44 C45 C40 0.6(5) . . . . ?
C45 C40 C41 P2 -176.8(2) . . . . ?
C45 C40 C41 C42 1.6(4) . . . . ?
C46 C43 C44 C45 -179.7(3) . . . . ?
C47 N2 C40 C41 -177.8(3) . . . . ?
C47 N2 C40 C45 -0.4(4) . . . . ?
C47 C48 C49 C50 1.6(5) . . . . ?
C47 C48 C53 C54 78.7(4) . . . . ?
C47 C48 C53 C58 -103.1(4) . . . . ?
C47 C52 C63 C64 -50.6(4) . . . . ?
C47 C52 C63 C68 131.1(3) . . . . ?
C48 C47 C52 C51 0.2(4) . . . . ?
C48 C47 C52 C63 -178.4(3) . . . . ?
C48 C49 C50 C51 -0.3(6) . . . . ?
C48 C53 C54 C55 178.2(3) . . . . ?
C48 C53 C58 C57 -179.0(3) . . . . ?
C49 C48 C53 C54 -106.9(4) . . . . ?
C49 C48 C53 C58 71.3(4) . . . . ?
C49 C50 C51 C52 -1.2(5) . . . . ?
C50 C51 C52 C47 1.2(5) . . . . ?
C50 C51 C52 C63 179.9(3) . . . . ?
C51 C52 C63 C64 130.8(3) . . . . ?
C51 C52 C63 C68 -47.5(4) . . . . ?
C52 C47 C48 C49 -1.6(4) . . . . ?
C52 C47 C48 C53 172.9(3) . . . . ?
C52 C63 C64 C65 -178.5(3) . . . . ?
C52 C63 C68 C67 179.4(3) . . . . ?
C53 C48 C49 C50 -173.0(3) . . . . ?
C53 C54 C55 C56 -0.1(5) . . . . ?
C54 C53 C58 C57 -0.7(5) . . . . ?
C54 C55 C56 C57 0.8(5) . . . . ?
C54 C55 C56 C59 -180.0(3) . . . . ?
C55 C56 C57 C58 -1.6(5) . . . . ?
C55 C56 C59 C60 0.8(5) . . . . ?
C55 C56 C59 C61 120.2(4) . . . . ?
C55 C56 C59 C62 -118.7(4) . . . . ?
C56 C57 C58 C53 1.5(6) . . . . ?
C57 C56 C59 C60 180.0(3) . . . . ?
C57 C56 C59 C61 -60.7(5) . . . . ?
C57 C56 C59 C62 60.4(5) . . . . ?
C58 C53 C54 C55 -0.1(5) . . . . ?
C59 C56 C57 C58 179.2(3) . . . . ?
C63 C64 C65 C66 -1.4(5) . . . . ?
C64 C63 C68 C67 1.0(5) . . . . ?
C64 C65 C66 C67 2.0(5) . . . . ?
C64 C65 C66 C69 179.3(3) . . . . ?
C65 C66 C67 C68 -1.2(5) . . . . ?
C65 C66 C69 C70 172.2(3) . . . . ?
C65 C66 C69 C71 51.2(4) . . . . ?
C65 C66 C69 C72 -67.3(4) . . . . ?
C66 C67 C68 C63 -0.4(5) . . . . ?
C67 C66 C69 C70 -10.7(5) . . . . ?
C67 C66 C69 C71 -131.6(4) . . . . ?
C67 C66 C69 C72 109.8(4) . . . . ?
C68 C63 C64 C65 -0.2(5) . . . . ?
C69 C66 C67 C68 -178.4(3) . . . . ?
C73 P2 C41 C40 -110.2(2) . . . . ?
C73 P2 C41 C42 71.5(3) . . . . ?
C73 P2 C76 C77 60.4(3) . . . . ?
C73 P2 C76 C78 -177.5(2) . . . . ?
C76 P2 C41 C40 139.3(2) . . . . ?
C76 P2 C41 C42 -39.0(3) . . . . ?
C76 P2 C73 C74 37.2(3) . . . . ?
C76 P2 C73 C75 162.7(2) . . . . ?
C79 C80 C81 C82 -0.7(5) . . . . ?
C80 C79 C84 C83 0.0(4) . . . . ?
C80 C79 C84 C87 179.0(3) . . . . ?
C80 C81 C82 C83 0.5(5) . . . . ?
C80 C81 C82 C86 179.7(3) . . . . ?
C81 C82 C83 C84 0.1(5) . . . . ?
C82 C83 C84 C79 -0.3(5) . . . . ?
C82 C83 C84 C87 -179.4(3) . . . . ?
C84 C79 C80 C81 0.5(4) . . . . ?
C84 C79 C80 C85 178.7(3) . . . . ?
C85 C80 C81 C82 -179.0(3) . . . . ?
C86 C82 C83 C84 -179.2(3) . . . . ?
C88 C89 C90 C91 -0.7(5) . . . . ?
C89 C88 C93 C92 3.7(5) . . . . ?
C89 C88 C93 C96 -176.3(3) . . . . ?
C89 C90 C91 C92 1.7(5) . . . . ?
C89 C90 C91 C95 -178.0(3) . . . . ?
C90 C91 C92 C93 0.1(5) . . . . ?
C91 C92 C93 C88 -2.7(5) . . . . ?
C91 C92 C93 C96 177.2(3) . . . . ?
C93 C88 C89 C90 -2.0(5) . . . . ?
C93 C88 C89 C94 178.4(3) . . . . ?
C94 C89 C90 C91 178.9(3) . . . . ?
C95 C91 C92 C93 179.7(3) . . . . ?
C97 C98 C99 C100 1.3(5) . . . . ?
C98 C97 C102 C101 0.7(4) . . . . ?
C98 C97 C102 C105 179.4(3) . . . . ?
C98 C99 C100 C101 0.2(5) . . . . ?
C98 C99 C100 C104 179.6(3) . . . . ?
C99 C100 C101 C102 -1.3(5) . . . . ?
C100 C101 C102 C97 0.8(5) . . . . ?
C100 C101 C102 C105 -177.9(3) . . . . ?
C102 C97 C98 C99 -1.7(4) . . . . ?
C102 C97 C98 C103 176.7(3) . . . . ?
C103 C98 C99 C100 -177.2(3) . . . . ?
C104 C100 C101 C102 179.4(3) . . . . ?
C106 O1 C108 C109 -177.5(4) . . . . ?
C108 O1 C106 C107 -177.3(4) . . . . ?

_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_sh_163n_0m
_database_code_depnum_ccdc_archive 'CCDC 2341850'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2023-01-31
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H69 K N O2 P'
_chemical_formula_sum            'C47 H69 K N O2 P'
_chemical_formula_weight         750.10
_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'
K K 0.2009 0.2494 '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                   11.4630(4)
_cell_length_b                   16.2623(5)
_cell_length_c                   24.9920(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.3740(10)
_cell_angle_gamma                90
_cell_volume                     4620.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9654
_cell_measurement_temperature    152.00
_cell_measurement_theta_max      25.118
_cell_measurement_theta_min      2.765
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1459 before and 0.0726 after correction.
The Ratio of minimum to maximum transmission is 0.8570.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            113957
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.091
_diffrn_reflns_theta_max         25.091
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_temperature      152.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest, PhotonIII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                7511
_reflns_number_total             8187
_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       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8187
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.039
_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)+(0.0703P)²+2.4759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1303
_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
 C202-C203
 1.54 with sigma of 0.01
 O200-C202 \\sim O200-C1
 with sigma of 0.02
 C203-C202 \\sim C2-C1
 with sigma of 0.02
 O200-C203 \\sim O200-C2
 with sigma of 0.04
3. Others
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C1)=Sof(H1A)=Sof(H1B)=1-FVAR(1)
 Sof(C203)=Sof(H20F)=Sof(H20G)=Sof(H20H)=Sof(C202)=Sof(H20I)=Sof(H20J)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C46(H46), C43(H43)
4.b Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C201(H20A,H20B), C102(H10F,H10G), C202(H20I,H20J), C1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C12(H12), C24(H24), C33(H33), C31(H31), C30(H30),
 C25(H25), C28(H28), C27(H27), C34(H34), C21(H21), C19(H19), C20(H20)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C38(H38A,H38B,H38C), C47(H47A,H47B,H47C), C36(H36A,H36B,
 H36C), C48(H48A,H48B,H48C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C),
 C103(H10C,H10D,H10E), C200(H20C,H20D,H20E), C100(H10H,H10I,H10J), C203(H20F,
 H20G,H20H), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
K1 K 0.47768(3) 0.62447(2) 0.32439(2) 0.03791(13) Uani 1 1 d . . . . .
P1 P 0.21054(4) 0.66644(3) 0.35654(2) 0.03010(13) Uani 1 1 d . . . . .
N1 N 0.41959(11) 0.77743(8) 0.35259(5) 0.0243(3) Uani 1 1 d . . . . .
C10 C 0.33228(13) 0.81461(9) 0.37600(6) 0.0211(3) Uani 1 1 d . . . . .
O100 O 0.50603(16) 0.50567(10) 0.24913(6) 0.0615(4) Uani 1 1 d . . . . .
C15 C 0.33767(13) 0.89767(10) 0.39323(6) 0.0235(3) Uani 1 1 d . . . . .
H15 H 0.404163 0.929732 0.387396 0.028 Uiso 1 1 calc R U . . .
C11 C 0.22626(13) 0.77159(9) 0.38201(6) 0.0233(3) Uani 1 1 d . . . . .
C17 C 0.53436(13) 0.80428(10) 0.36115(6) 0.0239(3) Uani 1 1 d . . . . .
C14 C 0.25028(14) 0.93364(10) 0.41807(6) 0.0260(3) Uani 1 1 d . . . . .
H14 H 0.259082 0.989152 0.429720 0.031 Uiso 1 1 calc R U . . .
C12 C 0.13888(13) 0.81044(10) 0.40742(6) 0.0255(3) Uani 1 1 d . . . . .
H12 H 0.069590 0.780397 0.411687 0.031 Uiso 1 1 calc R U . . .
C13 C 0.14857(14) 0.89041(10) 0.42661(6) 0.0258(3) Uani 1 1 d . . . . .
C24 C 0.47334(15) 0.76607(10) 0.47943(6) 0.0283(3) Uani 1 1 d . . . . .
H24 H 0.458944 0.718409 0.457605 0.034 Uiso 1 1 calc R U . . .
C33 C 0.39185(15) 0.81800(11) 0.18551(7) 0.0310(4) Uani 1 1 d . . . . .
H33 H 0.325341 0.849820 0.171560 0.037 Uiso 1 1 calc R U . . .
C23 C 0.54515(13) 0.82823(10) 0.46341(6) 0.0258(3) Uani 1 1 d . . . . .
C18 C 0.59897(14) 0.82557(10) 0.41222(6) 0.0274(3) Uani 1 1 d . . . . .
O200 O 0.60101(16) 0.54196(12) 0.40821(8) 0.0720(5) Uani 1 1 d D . . . .
C22 C 0.59985(14) 0.80242(11) 0.31600(6) 0.0281(3) Uani 1 1 d . . . . .
C32 C 0.43592(15) 0.76044(11) 0.15223(7) 0.0300(4) Uani 1 1 d . . . . .
C29 C 0.54058(14) 0.78650(10) 0.26048(6) 0.0268(3) Uani 1 1 d . . . . .
C31 C 0.53431(16) 0.71666(13) 0.17447(7) 0.0386(4) Uani 1 1 d . . . . .
H31 H 0.567203 0.676742 0.153032 0.046 Uiso 1 1 calc R U . . .
C30 C 0.58587(15) 0.72946(12) 0.22697(7) 0.0355(4) Uani 1 1 d . . . . .
H30 H 0.653715 0.698651 0.240489 0.043 Uiso 1 1 calc R U . . .
C25 C 0.42264(15) 0.77272(11) 0.52670(7) 0.0304(4) Uani 1 1 d . . . . .
H25 H 0.373978 0.729373 0.536452 0.037 Uiso 1 1 calc R U . . .
C16 C 0.05387(15) 0.93007(12) 0.45450(7) 0.0354(4) Uani 1 1 d . . . . .
H16A H 0.090013 0.967538 0.482566 0.053 Uiso 1 1 calc R U . . .
H16B H 0.009636 0.887442 0.470958 0.053 Uiso 1 1 calc R U . . .
H16C H 0.000405 0.961004 0.428089 0.053 Uiso 1 1 calc R U . . .
C28 C 0.56655(15) 0.89513(11) 0.49778(7) 0.0312(4) Uani 1 1 d . . . . .
H28 H 0.617387 0.937630 0.488712 0.037 Uiso 1 1 calc R U . . .
C27 C 0.51552(15) 0.90145(11) 0.54506(7) 0.0320(4) Uani 1 1 d . . . . .
H27 H 0.532163 0.948258 0.567478 0.038 Uiso 1 1 calc R U . . .
C26 C 0.44095(14) 0.84127(11) 0.56041(6) 0.0276(3) Uani 1 1 d . . . . .
C34 C 0.44173(15) 0.83050(11) 0.23837(7) 0.0307(4) Uani 1 1 d . . . . .
H34 H 0.407896 0.869784 0.259934 0.037 Uiso 1 1 calc R U . . .
C21 C 0.72022(15) 0.81754(13) 0.32236(7) 0.0380(4) Uani 1 1 d . . . . .
H21 H 0.761959 0.812747 0.292036 0.046 Uiso 1 1 calc R U . . .
C19 C 0.71904(15) 0.84370(13) 0.41575(7) 0.0381(4) Uani 1 1 d . . . . .
H19 H 0.759822 0.859592 0.449678 0.046 Uiso 1 1 calc R U . . .
C46 C 0.11142(16) 0.68005(12) 0.29149(8) 0.0388(4) Uani 1 1 d . . . . .
H46 H 0.099943 0.624518 0.274449 0.047 Uiso 1 1 calc R U . . .
C20 C 0.78056(15) 0.83936(15) 0.37175(8) 0.0453(5) Uani 1 1 d . . . . .
H20 H 0.862381 0.851098 0.375387 0.054 Uiso 1 1 calc R U . . .
C43 C 0.11281(17) 0.61639(11) 0.40055(9) 0.0410(4) Uani 1 1 d . . . . .
H43 H 0.040250 0.650492 0.400656 0.049 Uiso 1 1 calc R U . . .
C35 C 0.37470(16) 0.85361(12) 0.60940(7) 0.0343(4) Uani 1 1 d . . . . .
C39 C 0.38226(17) 0.74460(12) 0.09361(7) 0.0383(4) Uani 1 1 d . . . . .
C38 C 0.34579(19) 0.77151(13) 0.63442(8) 0.0465(5) Uani 1 1 d . . . . .
H38A H 0.294286 0.739337 0.607923 0.070 Uiso 1 1 calc R U . . .
H38B H 0.305841 0.781613 0.666187 0.070 Uiso 1 1 calc R U . . .
H38C H 0.418703 0.740938 0.645186 0.070 Uiso 1 1 calc R U . . .
C47 C -0.01058(17) 0.71480(15) 0.29612(8) 0.0495(5) Uani 1 1 d . . . . .
H47A H -0.052040 0.678077 0.318400 0.074 Uiso 1 1 calc R U . . .
H47B H -0.055234 0.719280 0.260079 0.074 Uiso 1 1 calc R U . . .
H47C H -0.002793 0.769351 0.312863 0.074 Uiso 1 1 calc R U . . .
C36 C 0.25970(19) 0.89896(15) 0.58967(9) 0.0532(6) Uani 1 1 d . . . . .
H36A H 0.277804 0.951507 0.573396 0.080 Uiso 1 1 calc R U . . .
H36B H 0.216090 0.909122 0.620277 0.080 Uiso 1 1 calc R U . . .
H36C H 0.211826 0.865199 0.562757 0.080 Uiso 1 1 calc R U . . .
C48 C 0.1740(2) 0.73308(15) 0.25382(8) 0.0507(5) Uani 1 1 d . . . . .
H48A H 0.186749 0.788250 0.269255 0.076 Uiso 1 1 calc R U . . .
H48B H 0.125586 0.736932 0.218631 0.076 Uiso 1 1 calc R U . . .
H48C H 0.250029 0.708205 0.249339 0.076 Uiso 1 1 calc R U . . .
C37 C 0.4462(2) 0.90515(17) 0.65307(8) 0.0593(6) Uani 1 1 d . . . . .
H37A H 0.525341 0.881893 0.661177 0.089 Uiso 1 1 calc R U . . .
H37B H 0.407316 0.904809 0.685784 0.089 Uiso 1 1 calc R U . . .
H37C H 0.451699 0.961792 0.640253 0.089 Uiso 1 1 calc R U . . .
C44 C 0.1755(2) 0.61065(15) 0.45795(10) 0.0589(6) Uani 1 1 d . . . . .
H44A H 0.250023 0.581111 0.457830 0.088 Uiso 1 1 calc R U . . .
H44B H 0.125701 0.581012 0.480550 0.088 Uiso 1 1 calc R U . . .
H44C H 0.191258 0.666125 0.472417 0.088 Uiso 1 1 calc R U . . .
C45 C 0.0777(2) 0.53105(14) 0.37774(12) 0.0666(7) Uani 1 1 d . . . . .
H45A H 0.032004 0.536992 0.342022 0.100 Uiso 1 1 calc R U . . .
H45B H 0.029902 0.502938 0.401968 0.100 Uiso 1 1 calc R U . . .
H45C H 0.148646 0.498718 0.374675 0.100 Uiso 1 1 calc R U . . .
C42 C 0.4692(2) 0.77591(17) 0.05581(9) 0.0607(6) Uani 1 1 d . . . . .
H42A H 0.480223 0.835334 0.060617 0.091 Uiso 1 1 calc R U . . .
H42B H 0.437492 0.764319 0.018262 0.091 Uiso 1 1 calc R U . . .
H42C H 0.544956 0.747949 0.064555 0.091 Uiso 1 1 calc R U . . .
C41 C 0.3661(3) 0.65226(15) 0.08420(10) 0.0641(7) Uani 1 1 d . . . . .
H41A H 0.442469 0.624665 0.091560 0.096 Uiso 1 1 calc R U . . .
H41B H 0.332809 0.642377 0.046642 0.096 Uiso 1 1 calc R U . . .
H41C H 0.312617 0.630490 0.108352 0.096 Uiso 1 1 calc R U . . .
C40 C 0.2659(2) 0.78767(17) 0.07887(9) 0.0597(6) Uani 1 1 d . . . . .
H40A H 0.209909 0.768754 0.102710 0.090 Uiso 1 1 calc R U . . .
H40B H 0.235287 0.775041 0.041352 0.090 Uiso 1 1 calc R U . . .
H40C H 0.277117 0.847190 0.082984 0.090 Uiso 1 1 calc R U . . .
C101 C 0.4066(3) 0.48485(18) 0.21117(11) 0.0721(8) Uani 1 1 d . . . . .
H10A H 0.399195 0.424265 0.208777 0.086 Uiso 1 1 calc R U . . .
H10B H 0.418571 0.505840 0.175095 0.086 Uiso 1 1 calc R U . . .
C103 C 0.7124(3) 0.4940(2) 0.27579(15) 0.0982(11) Uani 1 1 d . . . . .
H10C H 0.785256 0.475536 0.262915 0.147 Uiso 1 1 calc R U . . .
H10D H 0.704928 0.467883 0.310535 0.147 Uiso 1 1 calc R U . . .
H10E H 0.714348 0.553865 0.280239 0.147 Uiso 1 1 calc R U . . .
C201 C 0.5713(3) 0.4626(2) 0.42475(14) 0.0853(9) Uani 1 1 d . . . . .
H20A H 0.557964 0.463733 0.463105 0.102 Uiso 1 1 calc R U . . .
H20B H 0.636501 0.423957 0.421055 0.102 Uiso 1 1 calc R U . . .
C200 C 0.4633(3) 0.43517(19) 0.39069(17) 0.0957(11) Uani 1 1 d . . . . .
H20C H 0.475986 0.436590 0.352662 0.144 Uiso 1 1 calc R U . . .
H20D H 0.398008 0.471814 0.396205 0.144 Uiso 1 1 calc R U . . .
H20E H 0.444242 0.378902 0.400620 0.144 Uiso 1 1 calc R U . . .
C102 C 0.6112(3) 0.4710(2) 0.23628(14) 0.0955(11) Uani 1 1 d . . . . .
H10F H 0.625148 0.489756 0.199960 0.115 Uiso 1 1 calc R U . . .
H10G H 0.603511 0.410331 0.235256 0.115 Uiso 1 1 calc R U . . .
C100 C 0.2986(3) 0.5195(3) 0.22676(14) 0.1051(13) Uani 1 1 d . . . . .
H10H H 0.231503 0.501701 0.201109 0.158 Uiso 1 1 calc R U . . .
H10I H 0.303585 0.579662 0.226609 0.158 Uiso 1 1 calc R U . . .
H10J H 0.288232 0.500444 0.263047 0.158 Uiso 1 1 calc R U . . .
C203 C 0.7619(4) 0.6350(3) 0.4130(2) 0.0589(14) Uani 0.574(9) 1 d D . P A 1
H20F H 0.773771 0.627015 0.375168 0.088 Uiso 0.574(9) 1 calc R U P A 1
H20G H 0.836165 0.652122 0.433868 0.088 Uiso 0.574(9) 1 calc R U P A 1
H20H H 0.702224 0.677514 0.415244 0.088 Uiso 0.574(9) 1 calc R U P A 1
C202 C 0.7217(6) 0.5559(4) 0.4353(2) 0.0697(18) Uani 0.574(9) 1 d D . P A 1
H20I H 0.774029 0.510150 0.427670 0.084 Uiso 0.574(9) 1 calc R U P A 1
H20J H 0.721968 0.560189 0.474836 0.084 Uiso 0.574(9) 1 calc R U P A 1
C2 C 0.7972(7) 0.5827(7) 0.4294(4) 0.085(3) Uani 0.426(9) 1 d D . P A 2
H2A H 0.796478 0.599605 0.391698 0.127 Uiso 0.426(9) 1 calc R U P A 2
H2B H 0.818623 0.524490 0.433125 0.127 Uiso 0.426(9) 1 calc R U P A 2
H2C H 0.854862 0.615844 0.452436 0.127 Uiso 0.426(9) 1 calc R U P A 2
C1 C 0.6790(6) 0.5953(5) 0.4458(3) 0.067(2) Uani 0.426(9) 1 d D . P A 2
H1A H 0.654936 0.653630 0.441900 0.080 Uiso 0.426(9) 1 calc R U P A 2
H1B H 0.677412 0.578182 0.483767 0.080 Uiso 0.426(9) 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
K1 P1 3.3347(6) . ?
K1 N1 2.6923(13) . ?
K1 O100 2.7445(15) . ?
K1 C17 3.1086(16) . ?
K1 O200 2.7253(18) . ?
K1 C22 3.2334(18) . ?
K1 C29 3.2108(17) . ?
K1 C30 3.3399(19) . ?
P1 C11 1.8255(16) . ?
P1 C46 1.8731(19) . ?
P1 C43 1.8558(19) . ?
N1 C10 1.3637(19) . ?
N1 C17 1.377(2) . ?
C10 C15 1.417(2) . ?
C10 C11 1.427(2) . ?
O100 C101 1.427(3) . ?
O100 C102 1.405(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.375(2) . ?
C11 C12 1.403(2) . ?
C17 C18 1.433(2) . ?
C17 C22 1.434(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.401(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(2) . ?
C13 C16 1.508(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.394(2) . ?
C24 C25 1.386(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.390(2) . ?
C33 C34 1.386(2) . ?
C23 C18 1.491(2) . ?
C23 C28 1.388(2) . ?
C18 C19 1.399(2) . ?
O200 C201 1.410(3) . ?
O200 C202 1.478(6) . ?
O200 C1 1.490(6) . ?
C22 C29 1.487(2) . ?
C22 C21 1.390(2) . ?
C32 C31 1.388(2) . ?
C32 C39 1.536(2) . ?
C29 C30 1.394(2) . ?
C29 C34 1.393(2) . ?
C31 H31 0.9500 . ?
C31 C30 1.384(2) . ?
C30 H30 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.397(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.388(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.386(2) . ?
C26 C35 1.534(2) . ?
C34 H34 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(3) . ?
C46 H46 1.0000 . ?
C46 C47 1.526(3) . ?
C46 C48 1.523(3) . ?
C20 H20 0.9500 . ?
C43 H43 1.0000 . ?
C43 C44 1.523(3) . ?
C43 C45 1.534(3) . ?
C35 C38 1.529(3) . ?
C35 C36 1.536(3) . ?
C35 C37 1.528(3) . ?
C39 C42 1.545(3) . ?
C39 C41 1.528(3) . ?
C39 C40 1.509(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C100 1.458(4) . ?
C103 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 C102 1.472(5) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C200 1.479(4) . ?
C200 H20C 0.9800 . ?
C200 H20D 0.9800 . ?
C200 H20E 0.9800 . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C100 H10J 0.9800 . ?
C203 H20F 0.9800 . ?
C203 H20G 0.9800 . ?
C203 H20H 0.9800 . ?
C203 C202 1.497(6) . ?
C202 H20I 0.9900 . ?
C202 H20J 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C1 1.480(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 K1 C30 120.62(3) . . ?
N1 K1 P1 58.81(3) . . ?
N1 K1 O100 152.23(5) . . ?
N1 K1 C17 26.22(4) . . ?
N1 K1 O200 112.02(5) . . ?
N1 K1 C22 46.67(4) . . ?
N1 K1 C29 56.69(4) . . ?
N1 K1 C30 81.14(4) . . ?
O100 K1 P1 120.15(4) . . ?
O100 K1 C17 145.69(5) . . ?
O100 K1 C22 119.68(5) . . ?
O100 K1 C29 100.54(5) . . ?
O100 K1 C30 76.86(5) . . ?
C17 K1 P1 84.25(3) . . ?
C17 K1 C22 26.03(4) . . ?
C17 K1 C29 47.41(4) . . ?
C17 K1 C30 69.60(4) . . ?
O200 K1 P1 108.50(5) . . ?
O200 K1 O100 94.87(6) . . ?
O200 K1 C17 99.66(5) . . ?
O200 K1 C22 107.71(5) . . ?
O200 K1 C29 131.22(5) . . ?
O200 K1 C30 127.41(5) . . ?
C22 K1 P1 104.55(3) . . ?
C22 K1 C30 44.83(4) . . ?
C29 K1 P1 102.92(3) . . ?
C29 K1 C22 26.68(4) . . ?
C29 K1 C30 24.47(4) . . ?
C11 P1 K1 102.90(5) . . ?
C11 P1 C46 102.34(8) . . ?
C11 P1 C43 104.14(8) . . ?
C46 P1 K1 106.77(6) . . ?
C43 P1 K1 134.10(7) . . ?
C43 P1 C46 102.78(9) . . ?
C10 N1 K1 137.88(10) . . ?
C10 N1 C17 122.15(13) . . ?
C17 N1 K1 94.02(9) . . ?
N1 C10 C15 123.18(14) . . ?
N1 C10 C11 120.65(14) . . ?
C15 C10 C11 116.10(13) . . ?
C101 O100 K1 117.91(14) . . ?
C102 O100 K1 128.32(17) . . ?
C102 O100 C101 112.8(2) . . ?
C10 C15 H15 118.8 . . ?
C14 C15 C10 122.47(14) . . ?
C14 C15 H15 118.8 . . ?
C10 C11 P1 118.02(11) . . ?
C12 C11 P1 122.36(12) . . ?
C12 C11 C10 119.61(14) . . ?
N1 C17 K1 59.76(8) . . ?
N1 C17 C18 126.09(14) . . ?
N1 C17 C22 117.24(14) . . ?
C18 C17 K1 123.70(11) . . ?
C18 C17 C22 116.30(14) . . ?
C22 C17 K1 81.85(9) . . ?
C15 C14 H14 119.2 . . ?
C15 C14 C13 121.61(15) . . ?
C13 C14 H14 119.2 . . ?
C11 C12 H12 118.4 . . ?
C13 C12 C11 123.29(15) . . ?
C13 C12 H12 118.4 . . ?
C14 C13 C16 121.22(15) . . ?
C12 C13 C14 116.71(14) . . ?
C12 C13 C16 122.06(15) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C25 C24 C23 121.04(15) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C34 C33 C32 122.17(16) . . ?
C24 C23 C18 123.36(15) . . ?
C28 C23 C24 117.03(15) . . ?
C28 C23 C18 119.60(15) . . ?
C17 C18 C23 123.22(14) . . ?
C19 C18 C17 119.92(14) . . ?
C19 C18 C23 116.86(14) . . ?
C201 O200 K1 123.72(17) . . ?
C201 O200 C202 104.7(3) . . ?
C201 O200 C1 119.7(4) . . ?
C202 O200 K1 129.7(2) . . ?
C1 O200 K1 114.1(3) . . ?
C17 C22 K1 72.12(9) . . ?
C17 C22 C29 121.02(14) . . ?
C29 C22 K1 75.81(9) . . ?
C21 C22 K1 125.63(13) . . ?
C21 C22 C17 121.23(15) . . ?
C21 C22 C29 117.74(14) . . ?
C33 C32 C39 123.51(15) . . ?
C31 C32 C33 116.41(15) . . ?
C31 C32 C39 120.08(15) . . ?
C22 C29 K1 77.51(9) . . ?
C30 C29 K1 82.96(11) . . ?
C30 C29 C22 121.04(15) . . ?
C34 C29 K1 113.31(11) . . ?
C34 C29 C22 122.11(15) . . ?
C34 C29 C30 116.76(15) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 C32 121.92(16) . . ?
C30 C31 H31 119.0 . . ?
K1 C30 H30 80.5 . . ?
C29 C30 K1 72.57(10) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 K1 117.44(13) . . ?
C31 C30 C29 121.54(16) . . ?
C31 C30 H30 119.2 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 121.96(15) . . ?
C26 C25 H25 119.0 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.62(15) . . ?
C27 C28 H28 119.2 . . ?
C28 C27 H27 119.1 . . ?
C26 C27 C28 121.73(16) . . ?
C26 C27 H27 119.1 . . ?
C25 C26 C35 122.29(15) . . ?
C27 C26 C25 116.54(15) . . ?
C27 C26 C35 120.99(15) . . ?
C33 C34 C29 121.19(15) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
C22 C21 H21 119.2 . . ?
C20 C21 C22 121.55(16) . . ?
C20 C21 H21 119.2 . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.49(16) . . ?
C20 C19 H19 118.8 . . ?
P1 C46 H46 107.2 . . ?
C47 C46 P1 115.95(13) . . ?
C47 C46 H46 107.2 . . ?
C48 C46 P1 108.78(13) . . ?
C48 C46 H46 107.2 . . ?
C48 C46 C47 110.26(19) . . ?
C21 C20 C19 118.41(16) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
P1 C43 H43 108.9 . . ?
C44 C43 P1 109.71(14) . . ?
C44 C43 H43 108.9 . . ?
C44 C43 C45 111.36(19) . . ?
C45 C43 P1 109.04(15) . . ?
C45 C43 H43 108.9 . . ?
C26 C35 C36 107.40(14) . . ?
C38 C35 C26 111.58(15) . . ?
C38 C35 C36 109.18(16) . . ?
C37 C35 C26 111.51(15) . . ?
C37 C35 C38 108.15(17) . . ?
C37 C35 C36 108.98(19) . . ?
C32 C39 C42 108.50(16) . . ?
C41 C39 C32 109.73(16) . . ?
C41 C39 C42 107.8(2) . . ?
C40 C39 C32 112.83(16) . . ?
C40 C39 C42 108.46(18) . . ?
C40 C39 C41 109.43(19) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 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 . . ?
O100 C101 H10A 109.4 . . ?
O100 C101 H10B 109.4 . . ?
O100 C101 C100 111.3(2) . . ?
H10A C101 H10B 108.0 . . ?
C100 C101 H10A 109.4 . . ?
C100 C101 H10B 109.4 . . ?
H10C C103 H10D 109.5 . . ?
H10C C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10C 109.5 . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
O200 C201 H20A 109.9 . . ?
O200 C201 H20B 109.9 . . ?
O200 C201 C200 108.9(2) . . ?
H20A C201 H20B 108.3 . . ?
C200 C201 H20A 109.9 . . ?
C200 C201 H20B 109.9 . . ?
C201 C200 H20C 109.5 . . ?
C201 C200 H20D 109.5 . . ?
C201 C200 H20E 109.5 . . ?
H20C C200 H20D 109.5 . . ?
H20C C200 H20E 109.5 . . ?
H20D C200 H20E 109.5 . . ?
O100 C102 C103 111.7(2) . . ?
O100 C102 H10F 109.3 . . ?
O100 C102 H10G 109.3 . . ?
C103 C102 H10F 109.3 . . ?
C103 C102 H10G 109.3 . . ?
H10F C102 H10G 107.9 . . ?
C101 C100 H10H 109.5 . . ?
C101 C100 H10I 109.5 . . ?
C101 C100 H10J 109.5 . . ?
H10H C100 H10I 109.5 . . ?
H10H C100 H10J 109.5 . . ?
H10I C100 H10J 109.5 . . ?
H20F C203 H20G 109.5 . . ?
H20F C203 H20H 109.5 . . ?
H20G C203 H20H 109.5 . . ?
C202 C203 H20F 109.5 . . ?
C202 C203 H20G 109.5 . . ?
C202 C203 H20H 109.5 . . ?
O200 C202 C203 106.0(4) . . ?
O200 C202 H20I 110.5 . . ?
O200 C202 H20J 110.5 . . ?
C203 C202 H20I 110.5 . . ?
C203 C202 H20J 110.5 . . ?
H20I C202 H20J 108.7 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
O200 C1 H1A 111.0 . . ?
O200 C1 H1B 111.0 . . ?
C2 C1 O200 104.0(6) . . ?
C2 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?

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
K1 P1 C11 C10 8.61(13) . . . . ?
K1 P1 C11 C12 -170.75(12) . . . . ?
K1 P1 C46 C47 -169.44(14) . . . . ?
K1 P1 C46 C48 -44.53(15) . . . . ?
K1 P1 C43 C44 58.08(18) . . . . ?
K1 P1 C43 C45 -64.13(19) . . . . ?
K1 N1 C10 C15 169.53(11) . . . . ?
K1 N1 C10 C11 -13.6(2) . . . . ?
K1 N1 C17 C18 -111.70(15) . . . . ?
K1 N1 C17 C22 61.01(14) . . . . ?
K1 O100 C101 C100 -12.2(3) . . . . ?
K1 O100 C102 C103 11.0(5) . . . . ?
K1 C17 C18 C23 -80.34(18) . . . . ?
K1 C17 C18 C19 98.51(18) . . . . ?
K1 C17 C22 C29 60.36(15) . . . . ?
K1 C17 C22 C21 -121.35(17) . . . . ?
K1 O200 C201 C200 -1.8(4) . . . . ?
K1 O200 C202 C203 8.2(8) . . . . ?
K1 O200 C1 C2 -100.3(7) . . . . ?
K1 C22 C29 C30 -73.75(15) . . . . ?
K1 C22 C29 C34 109.84(15) . . . . ?
K1 C22 C21 C20 -93.2(2) . . . . ?
K1 C29 C30 C31 111.97(19) . . . . ?
K1 C29 C34 C33 -94.20(17) . . . . ?
P1 C11 C12 C13 -179.41(12) . . . . ?
N1 C10 C15 C14 -178.23(14) . . . . ?
N1 C10 C11 P1 -0.94(19) . . . . ?
N1 C10 C11 C12 178.44(14) . . . . ?
N1 C17 C18 C23 -5.6(3) . . . . ?
N1 C17 C18 C19 173.27(17) . . . . ?
N1 C17 C22 K1 -49.77(12) . . . . ?
N1 C17 C22 C29 10.6(2) . . . . ?
N1 C17 C22 C21 -171.11(17) . . . . ?
C10 N1 C17 K1 157.28(16) . . . . ?
C10 N1 C17 C18 45.6(2) . . . . ?
C10 N1 C17 C22 -141.71(15) . . . . ?
C10 C15 C14 C13 -1.7(2) . . . . ?
C10 C11 C12 C13 1.2(2) . . . . ?
C15 C10 C11 P1 176.15(11) . . . . ?
C15 C10 C11 C12 -4.5(2) . . . . ?
C15 C14 C13 C12 -1.8(2) . . . . ?
C15 C14 C13 C16 179.26(15) . . . . ?
C11 P1 C46 C47 -61.71(17) . . . . ?
C11 P1 C46 C48 63.20(15) . . . . ?
C11 P1 C43 C44 -66.29(16) . . . . ?
C11 P1 C43 C45 171.50(16) . . . . ?
C11 C10 C15 C14 4.8(2) . . . . ?
C11 C12 C13 C14 2.0(2) . . . . ?
C11 C12 C13 C16 -179.08(15) . . . . ?
C17 N1 C10 C15 24.6(2) . . . . ?
C17 N1 C10 C11 -158.54(14) . . . . ?
C17 C18 C19 C20 -2.2(3) . . . . ?
C17 C22 C29 K1 -58.56(14) . . . . ?
C17 C22 C29 C30 -132.31(18) . . . . ?
C17 C22 C29 C34 51.3(2) . . . . ?
C17 C22 C21 C20 -3.6(3) . . . . ?
C24 C23 C18 C17 46.9(2) . . . . ?
C24 C23 C18 C19 -131.97(18) . . . . ?
C24 C23 C28 C27 -2.2(2) . . . . ?
C24 C25 C26 C27 -1.9(2) . . . . ?
C24 C25 C26 C35 173.11(16) . . . . ?
C33 C32 C31 C30 0.0(3) . . . . ?
C33 C32 C39 C42 110.9(2) . . . . ?
C33 C32 C39 C41 -131.7(2) . . . . ?
C33 C32 C39 C40 -9.4(3) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C23 C18 C19 C20 176.70(19) . . . . ?
C23 C28 C27 C26 0.2(3) . . . . ?
C18 C17 C22 K1 123.67(14) . . . . ?
C18 C17 C22 C29 -175.97(15) . . . . ?
C18 C17 C22 C21 2.3(2) . . . . ?
C18 C23 C28 C27 178.03(16) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C22 C17 C18 C23 -178.36(15) . . . . ?
C22 C17 C18 C19 0.5(2) . . . . ?
C22 C29 C30 K1 70.81(14) . . . . ?
C22 C29 C30 C31 -177.22(17) . . . . ?
C22 C29 C34 C33 176.25(16) . . . . ?
C22 C21 C20 C19 1.9(3) . . . . ?
C32 C33 C34 C29 1.2(3) . . . . ?
C32 C31 C30 K1 86.3(2) . . . . ?
C32 C31 C30 C29 0.8(3) . . . . ?
C29 C22 C21 C20 174.75(19) . . . . ?
C31 C32 C39 C42 -68.6(2) . . . . ?
C31 C32 C39 C41 48.9(3) . . . . ?
C31 C32 C39 C40 171.2(2) . . . . ?
C30 C29 C34 C33 -0.3(3) . . . . ?
C25 C24 C23 C18 -178.06(15) . . . . ?
C25 C24 C23 C28 2.2(2) . . . . ?
C25 C26 C35 C38 31.5(2) . . . . ?
C25 C26 C35 C36 -88.1(2) . . . . ?
C25 C26 C35 C37 152.54(19) . . . . ?
C28 C23 C18 C17 -133.38(17) . . . . ?
C28 C23 C18 C19 47.7(2) . . . . ?
C28 C27 C26 C25 1.9(3) . . . . ?
C28 C27 C26 C35 -173.19(16) . . . . ?
C27 C26 C35 C38 -153.70(17) . . . . ?
C27 C26 C35 C36 86.7(2) . . . . ?
C27 C26 C35 C37 -32.6(2) . . . . ?
C34 C33 C32 C31 -1.0(3) . . . . ?
C34 C33 C32 C39 179.55(17) . . . . ?
C34 C29 C30 K1 -112.60(15) . . . . ?
C34 C29 C30 C31 -0.6(3) . . . . ?
C21 C22 C29 K1 123.09(16) . . . . ?
C21 C22 C29 C30 49.3(2) . . . . ?
C21 C22 C29 C34 -127.07(19) . . . . ?
C46 P1 C11 C10 -102.07(13) . . . . ?
C46 P1 C11 C12 78.57(15) . . . . ?
C46 P1 C43 C44 -172.74(15) . . . . ?
C46 P1 C43 C45 65.06(17) . . . . ?
C43 P1 C11 C10 151.16(13) . . . . ?
C43 P1 C11 C12 -28.20(15) . . . . ?
C43 P1 C46 C47 46.11(17) . . . . ?
C43 P1 C46 C48 171.02(14) . . . . ?
C39 C32 C31 C30 179.53(18) . . . . ?
C101 O100 C102 C103 179.5(3) . . . . ?
C201 O200 C202 C203 172.8(5) . . . . ?
C201 O200 C1 C2 96.8(7) . . . . ?
C102 O100 C101 C100 178.0(3) . . . . ?
C202 O200 C201 C200 -167.5(4) . . . . ?
C1 O200 C201 C200 159.4(4) . . . . ?

_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_sh_423n_0m
_database_code_depnum_ccdc_archive 'CCDC 2341845'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C164 H216 Cl10 K2 La4 N4 O2 P4'
_chemical_formula_sum            'C164 H216 Cl10 K2 La4 N4 O2 P4'
_chemical_formula_weight         3387.61
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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      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                   12.8330(13)
_cell_length_b                   16.6810(17)
_cell_length_c                   21.1112(18)
_cell_angle_alpha                98.117(3)
_cell_angle_beta                 100.137(3)
_cell_angle_gamma                108.631(4)
_cell_volume                     4120.0(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      24.945
_cell_measurement_theta_min      2.316
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1272 before and 0.0864 after correction.
The Ratio of minimum to maximum transmission is 0.9179.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            179841
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.460
_diffrn_reflns_theta_min         2.189
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                13006
_reflns_number_total             16929
_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       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         16929
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+9.0941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1278
_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
 P2-C86B \\sim P2-C86A
 with sigma of 0.02
 C86B-C87B \\sim C86A-C88A
 with sigma of 0.02
 C86B-C88B \\sim C86A-C87A
 with sigma of 0.02
 P2-C87B \\sim P2-C88A
 with sigma of 0.04
 P2-C86C \\sim P2-C86B \\sim P2-C86A
 with sigma of 0.02
 P2-C88B \\sim P2-C87A
 with sigma of 0.04
 C88C-C86C \\sim C88B-C86B \\sim C86A-C88A \\sim C87B-C86B \\sim C87A-C86A
\\sim C86C-C87C
 with sigma of 0.02
 C87B-C88B \\sim C88A-C87A
 with sigma of 0.04
 P2-C83B \\sim P2-C83A
 with sigma of 0.02
 C83B-C85B \\sim C83A-C85A
 with sigma of 0.02
 C83B-C84B \\sim C83A-C84A
 with sigma of 0.02
 P2-C85B \\sim P2-C85A
 with sigma of 0.04
 P2-C84B \\sim P2-C84A
 with sigma of 0.04
 C85B-C84B \\sim C85A-C84A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C88B \\sim C88A \\sim C87A \\sim C87B \\sim C86A \\sim C86B: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
C86B \\sim C87B \\sim C88B \\sim C88A \\sim C86A \\sim C87A \\sim C87C \\sim
C86C \\sim C88C: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.9A
Uanis(C84A) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C85B) \\sim Ueq, Uanis(C83B)
\\sim Ueq, Uanis(C84B) \\sim Ueq, Uanis(C83A) \\sim Ueq, Uanis(C85A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 1*[Sof(C87C)+Sof(H87G)+Sof(H87H)+Sof(H87I)+Sof(C86C)+Sof(H86C)+Sof(C88C)+
 Sof(H88G)+Sof(H88H)+Sof(H88I)]+1*[Sof(C88A)+Sof(H88D)+Sof(H88E)+Sof(H88F)+
 Sof(C86A)+Sof(H86A)+Sof(C87A)+Sof(H87D)+Sof(H87E)+Sof(H87F)]+1*[Sof(C86B)+
 Sof(H86B)+Sof(C87B)+Sof(H87A)+Sof(H87B)+Sof(H87C)+Sof(C88B)+Sof(H88A)+
 Sof(H88B)+Sof(H88C)]=1 with esd of 0.0001
 Sof(C86B)=Sof(H86B)=Sof(C87B)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C88B)=
 Sof(H88A)=Sof(H88B)=Sof(H88C)=FVAR(1)
 Sof(C85A)=Sof(H85D)=Sof(H85E)=Sof(H85F)=Sof(C83A)=Sof(H83A)=Sof(C84A)=
 Sof(H84D)=Sof(H84E)=Sof(H84F)=1-FVAR(2)
 Sof(C83B)=Sof(H83B)=Sof(C85B)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(C84B)=
 Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(2)
 Sof(C87C)=Sof(H87G)=Sof(H87H)=Sof(H87I)=Sof(C86C)=Sof(H86C)=Sof(C88C)=
 Sof(H88G)=Sof(H88H)=Sof(H88I)=FVAR(3)
 Sof(C88A)=Sof(H88D)=Sof(H88E)=Sof(H88F)=Sof(C86A)=Sof(H86A)=Sof(C87A)=
 Sof(H87D)=Sof(H87E)=Sof(H87F)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C46(H46), C43(H43), C83B(H83B), C86B(H86B), C86A(H86A), C83A(H83A), C86C(H86C)
5.b Secondary CH2 refined with riding coordinates:
 C102(H10A,H10B), C101(H10C,H10D)
5.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C24(H24), C14(H14), C25(H25), C59(H59), C74(H74), C21(H21),
 C52(H52), C78(H78), C68(H68), C28(H28), C34(H34), C12(H12), C55(H55), C65(H65),
  C77(H77), C37(H37), C38(H38), C67(H67), C20(H20), C61(H61), C64(H64),
 C75(H75), C54(H54), C19(H19), C60(H60), C35(H35), C27(H27)
5.d Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C47(H47A,H47B,H47C), C16(H16A,H16B,H16C), C41(H41A,H41B,
 H41C), C48(H48A,H48B,H48C), C45(H45A,H45B,H45C), C42(H42A,H42B,H42C), C71(H71A,
 H71B,H71C), C40(H40A,H40B,H40C), C56(H56A,H56B,H56C), C30(H30A,H30B,H30C),
 C72(H72A,H72B,H72C), C44(H44A,H44B,H44C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C85B(H85A,H85B,H85C), C103(H10E,H10F,H10G), C80(H80A,H80B,H80C),
 C87B(H87A,H87B,H87C), C84B(H84A,H84B,H84C), C100(H10H,H10I,H10J), C81(H81A,
 H81B,H81C), C82(H82A,H82B,H82C), C88B(H88A,H88B,H88C), C88A(H88D,H88E,H88F),
 C87A(H87D,H87E,H87F), C85A(H85D,H85E,H85F), C84A(H84D,H84E,H84F), C87C(H87G,
 H87H,H87I), C88C(H88G,H88H,H88I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.48458(2) 0.53428(2) 0.80295(2) 0.03053(8) Uani 1 1 d . . . . .
La2 La 0.29469(2) 0.27245(2) 0.75144(2) 0.03067(8) Uani 1 1 d . . . . .
Cl2 Cl 0.30207(10) 0.41424(8) 0.84990(6) 0.0384(3) Uani 1 1 d . . . . .
Cl1 Cl 0.32266(10) 0.41865(8) 0.68786(6) 0.0402(3) Uani 1 1 d . . . . .
K1 K 0.49272(12) 0.37063(8) 0.95077(6) 0.0544(3) Uani 1 1 d . . . . .
Cl3 Cl 0.53516(9) 0.37983(8) 0.79705(6) 0.0391(3) Uani 1 1 d . . . . .
Cl5 Cl 0.35353(12) 0.20028(8) 0.85369(6) 0.0458(3) Uani 1 1 d . . . . .
Cl4 Cl 0.58963(12) 0.55754(9) 0.93374(6) 0.0499(3) Uani 1 1 d . . . . .
P1 P 0.64709(11) 0.55645(8) 0.70812(6) 0.0373(3) Uani 1 1 d . . . . .
P2 P 0.05301(12) 0.19755(10) 0.77390(7) 0.0503(4) Uani 1 1 d D . . . .
N2 N 0.1496(3) 0.1758(2) 0.65894(18) 0.0306(8) Uani 1 1 d . . . . .
N1 N 0.6039(3) 0.6796(2) 0.80477(18) 0.0313(8) Uani 1 1 d . . . . .
C10 C 0.6862(4) 0.7219(3) 0.7734(2) 0.0326(10) Uani 1 1 d . . . . .
C50 C 0.0404(4) 0.1167(3) 0.6483(2) 0.0329(10) Uani 1 1 d . . . . .
C51 C -0.0212(4) 0.1194(3) 0.6977(2) 0.0342(10) Uani 1 1 d . . . . .
C23 C 0.7923(4) 0.7925(3) 0.9219(2) 0.0357(10) Uani 1 1 d . . . . .
C62 C 0.3159(4) 0.1867(3) 0.6169(2) 0.0345(10) Uani 1 1 d . . . . .
C15 C 0.7315(4) 0.8119(3) 0.7813(2) 0.0384(11) Uani 1 1 d . . . . .
H15 H 0.701280 0.846989 0.806256 0.046 Uiso 1 1 calc R U . . .
C24 C 0.8688(4) 0.8771(3) 0.9386(2) 0.0431(12) Uani 1 1 d . . . . .
H24 H 0.842252 0.923707 0.946958 0.052 Uiso 1 1 calc R U . . .
C63 C 0.0438(4) 0.2157(3) 0.5342(2) 0.0357(10) Uani 1 1 d . . . . .
C58 C 0.1626(4) 0.2191(3) 0.5514(2) 0.0373(11) Uani 1 1 d . . . . .
C57 C 0.2042(4) 0.1901(3) 0.6074(2) 0.0321(10) Uani 1 1 d . . . . .
C14 C 0.8183(5) 0.8502(4) 0.7539(3) 0.0471(13) Uani 1 1 d . . . . .
H14 H 0.847334 0.911527 0.760782 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7247(4) 0.6718(3) 0.7298(2) 0.0360(10) Uani 1 1 d . . . . .
C73 C 0.3577(4) 0.1425(3) 0.6660(2) 0.0331(10) Uani 1 1 d . . . . .
C25 C 0.9836(4) 0.8944(4) 0.9434(3) 0.0485(13) Uani 1 1 d . . . . .
H25 H 1.033991 0.952816 0.955345 0.058 Uiso 1 1 calc R U . . .
C59 C 0.2329(4) 0.2487(4) 0.5102(3) 0.0447(12) Uani 1 1 d . . . . .
H59 H 0.204588 0.267407 0.472554 0.054 Uiso 1 1 calc R U . . .
C74 C 0.2892(4) 0.0655(3) 0.6785(2) 0.0371(11) Uani 1 1 d . . . . .
H74 H 0.210730 0.042811 0.657766 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4424(4) 0.7432(3) 0.9186(2) 0.0417(11) Uani 1 1 d . . . . .
H21 H 0.365204 0.730021 0.919858 0.050 Uiso 1 1 calc R U . . .
O100 O 0.7315(5) 0.3956(5) 0.9823(3) 0.0995(18) Uani 1 1 d . . . . .
C52 C -0.1313(4) 0.0606(4) 0.6862(3) 0.0459(13) Uani 1 1 d . . . . .
H52 H -0.172039 0.062908 0.719441 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4702(4) 0.7125(3) 0.8613(2) 0.0333(10) Uani 1 1 d . . . . .
C78 C 0.4725(4) 0.1724(3) 0.6995(2) 0.0368(10) Uani 1 1 d . . . . .
H78 H 0.522216 0.225286 0.693380 0.044 Uiso 1 1 calc R U . . .
C68 C -0.0285(4) 0.1630(4) 0.4755(2) 0.0451(12) Uani 1 1 d . . . . .
H68 H 0.000480 0.133323 0.445251 0.054 Uiso 1 1 calc R U . . .
C28 C 0.8355(4) 0.7266(3) 0.9107(2) 0.0425(12) Uani 1 1 d . . . . .
H28 H 0.785733 0.668015 0.899778 0.051 Uiso 1 1 calc R U . . .
C66 C -0.1893(4) 0.1940(4) 0.5027(3) 0.0448(12) Uani 1 1 d . . . . .
C33 C 0.3777(4) 0.6694(3) 0.8011(2) 0.0340(10) Uani 1 1 d . . . . .
C34 C 0.3880(4) 0.6923(3) 0.7403(2) 0.0399(11) Uani 1 1 d . . . . .
H34 H 0.457416 0.732379 0.736678 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8143(4) 0.7130(3) 0.7035(2) 0.0434(12) Uani 1 1 d . . . . .
H12 H 0.841765 0.678684 0.675650 0.052 Uiso 1 1 calc R U . . .
C55 C -0.0118(4) 0.0520(3) 0.5909(2) 0.0368(11) Uani 1 1 d . . . . .
H55 H 0.028796 0.046618 0.557985 0.044 Uiso 1 1 calc R U . . .
C65 C -0.1151(4) 0.2493(4) 0.5598(3) 0.0488(13) Uani 1 1 d . . . . .
H65 H -0.143444 0.281010 0.589055 0.059 Uiso 1 1 calc R U . . .
C77 C 0.5152(4) 0.1275(3) 0.7409(3) 0.0418(11) Uani 1 1 d . . . . .
H77 H 0.593543 0.150073 0.761774 0.050 Uiso 1 1 calc R U . . .
C13 C 0.8654(5) 0.8028(4) 0.7164(3) 0.0474(13) Uani 1 1 d . . . . .
C37 C 0.1865(4) 0.5738(4) 0.7471(3) 0.0460(12) Uani 1 1 d . . . . .
H37 H 0.117531 0.532465 0.749930 0.055 Uiso 1 1 calc R U . . .
C38 C 0.2755(4) 0.6090(3) 0.8031(3) 0.0397(11) Uani 1 1 d . . . . .
H38 H 0.265923 0.591231 0.843159 0.048 Uiso 1 1 calc R U . . .
C67 C -0.1419(4) 0.1530(4) 0.4606(3) 0.0499(14) Uani 1 1 d . . . . .
H67 H -0.188828 0.116762 0.419973 0.060 Uiso 1 1 calc R U . . .
C69 C -0.3157(5) 0.1773(5) 0.4890(3) 0.0639(18) Uani 1 1 d . . . . .
C20 C 0.5266(4) 0.7927(4) 0.9736(2) 0.0445(12) Uani 1 1 d . . . . .
H20 H 0.507456 0.815002 1.012075 0.053 Uiso 1 1 calc R U . . .
C18 C 0.6698(4) 0.7758(3) 0.9170(2) 0.0361(10) Uani 1 1 d . . . . .
C61 C 0.3840(4) 0.2208(4) 0.5751(3) 0.0436(12) Uani 1 1 d . . . . .
H61 H 0.460005 0.222696 0.583246 0.052 Uiso 1 1 calc R U . . .
C46 C 0.7583(5) 0.5085(3) 0.7086(3) 0.0465(13) Uani 1 1 d . . . . .
H46 H 0.809583 0.537529 0.681555 0.056 Uiso 1 1 calc R U . . .
C64 C -0.0024(4) 0.2598(4) 0.5757(3) 0.0466(13) Uani 1 1 d . . . . .
H64 H 0.044820 0.297843 0.615585 0.056 Uiso 1 1 calc R U . . .
C53 C -0.1835(4) -0.0009(4) 0.6286(3) 0.0500(14) Uani 1 1 d . . . . .
C76 C 0.4478(5) 0.0508(3) 0.7531(2) 0.0415(11) Uani 1 1 d . . . . .
C75 C 0.3331(5) 0.0215(3) 0.7205(3) 0.0443(12) Uani 1 1 d . . . . .
H75 H 0.283501 -0.030723 0.727525 0.053 Uiso 1 1 calc R U . . .
C54 C -0.1226(4) -0.0043(4) 0.5816(3) 0.0480(13) Uani 1 1 d . . . . .
H54 H -0.156951 -0.046350 0.541601 0.058 Uiso 1 1 calc R U . . .
C39 C 0.1009(5) 0.5602(4) 0.6253(3) 0.0563(15) Uani 1 1 d . . . . .
C26 C 1.0267(4) 0.8294(4) 0.9312(2) 0.0432(12) Uani 1 1 d . . . . .
C19 C 0.6394(4) 0.8095(3) 0.9723(2) 0.0394(11) Uani 1 1 d . . . . .
H19 H 0.696917 0.844585 1.009785 0.047 Uiso 1 1 calc R U . . .
C60 C 0.3440(4) 0.2513(4) 0.5232(3) 0.0512(14) Uani 1 1 d . . . . .
H60 H 0.392188 0.274428 0.495827 0.061 Uiso 1 1 calc R U . . .
C36 C 0.1959(4) 0.5973(4) 0.6877(3) 0.0438(12) Uani 1 1 d . . . . .
C70 C -0.3387(6) 0.2620(6) 0.4996(4) 0.084(2) Uani 1 1 d . . . . .
H70A H -0.306983 0.292194 0.545818 0.126 Uiso 1 1 calc R U . . .
H70B H -0.420503 0.249497 0.488663 0.126 Uiso 1 1 calc R U . . .
H70C H -0.303291 0.298670 0.471280 0.126 Uiso 1 1 calc R U . . .
C47 C 0.8280(5) 0.5271(4) 0.7791(3) 0.0612(16) Uani 1 1 d . . . . .
H47A H 0.862558 0.589836 0.795933 0.092 Uiso 1 1 calc R U . . .
H47B H 0.887502 0.502045 0.779683 0.092 Uiso 1 1 calc R U . . .
H47C H 0.778627 0.501419 0.807007 0.092 Uiso 1 1 calc R U . . .
C17 C 0.5848(4) 0.7264(3) 0.8597(2) 0.0324(10) Uani 1 1 d . . . . .
C16 C 0.9667(6) 0.8473(4) 0.6905(3) 0.0654(18) Uani 1 1 d . . . . .
H16A H 0.981364 0.804325 0.660075 0.098 Uiso 1 1 calc R U . . .
H16B H 1.033080 0.875678 0.727365 0.098 Uiso 1 1 calc R U . . .
H16C H 0.951303 0.890685 0.667298 0.098 Uiso 1 1 calc R U . . .
C41 C -0.0012(5) 0.4899(5) 0.6345(4) 0.075(2) Uani 1 1 d . . . . .
H41A H 0.021491 0.442731 0.647649 0.113 Uiso 1 1 calc R U . . .
H41B H -0.059158 0.467540 0.593013 0.113 Uiso 1 1 calc R U . . .
H41C H -0.031992 0.513962 0.668779 0.113 Uiso 1 1 calc R U . . .
C35 C 0.2988(5) 0.6573(4) 0.6860(3) 0.0470(13) Uani 1 1 d . . . . .
H35 H 0.307760 0.674799 0.645734 0.056 Uiso 1 1 calc R U . . .
C48 C 0.7085(6) 0.4117(4) 0.6780(3) 0.0639(17) Uani 1 1 d . . . . .
H48A H 0.658325 0.381790 0.704016 0.096 Uiso 1 1 calc R U . . .
H48B H 0.769841 0.388804 0.677715 0.096 Uiso 1 1 calc R U . . .
H48C H 0.665278 0.402522 0.632818 0.096 Uiso 1 1 calc R U . . .
C27 C 0.9494(4) 0.7453(4) 0.9153(3) 0.0481(13) Uani 1 1 d . . . . .
H27 H 0.976203 0.698772 0.907384 0.058 Uiso 1 1 calc R U . . .
C79 C 0.4952(5) 0.0025(4) 0.8009(3) 0.0512(14) Uani 1 1 d . . . . .
C45 C 0.4988(6) 0.5894(4) 0.6127(3) 0.0623(16) Uani 1 1 d . . . . .
H45A H 0.544548 0.651252 0.625795 0.094 Uiso 1 1 calc R U . . .
H45B H 0.445958 0.574893 0.641200 0.094 Uiso 1 1 calc R U . . .
H45C H 0.456113 0.576124 0.566842 0.094 Uiso 1 1 calc R U . . .
C42 C 0.0653(6) 0.6345(5) 0.6062(4) 0.084(2) Uani 1 1 d . . . . .
H42A H 0.043927 0.662654 0.643236 0.127 Uiso 1 1 calc R U . . .
H42B H 0.000522 0.611640 0.568002 0.127 Uiso 1 1 calc R U . . .
H42C H 0.128544 0.676847 0.595080 0.127 Uiso 1 1 calc R U . . .
C29 C 1.1528(5) 0.8463(5) 0.9349(3) 0.0611(17) Uani 1 1 d . . . . .
C43 C 0.5755(5) 0.5369(4) 0.6192(2) 0.0479(13) Uani 1 1 d . . . . .
H43 H 0.525582 0.474532 0.605698 0.057 Uiso 1 1 calc R U . . .
C71 C -0.3643(7) 0.1273(7) 0.5371(6) 0.132(5) Uani 1 1 d . . . . .
H71A H -0.357233 0.070131 0.529371 0.198 Uiso 1 1 calc R U . . .
H71B H -0.444393 0.120379 0.531378 0.198 Uiso 1 1 calc R U . . .
H71C H -0.323109 0.158650 0.582066 0.198 Uiso 1 1 calc R U . . .
C40 C 0.1439(6) 0.5193(5) 0.5706(3) 0.074(2) Uani 1 1 d . . . . .
H40A H 0.205309 0.564135 0.560226 0.111 Uiso 1 1 calc R U . . .
H40B H 0.081856 0.492194 0.531241 0.111 Uiso 1 1 calc R U . . .
H40C H 0.172005 0.475283 0.585445 0.111 Uiso 1 1 calc R U . . .
C56 C -0.3047(5) -0.0624(5) 0.6177(3) 0.076(2) Uani 1 1 d . U . . .
H56A H -0.304500 -0.115677 0.632241 0.114 Uiso 1 1 calc R U . . .
H56B H -0.341992 -0.076472 0.570827 0.114 Uiso 1 1 calc R U . . .
H56C H -0.345661 -0.034828 0.643123 0.114 Uiso 1 1 calc R U . . .
C30 C 1.1984(6) 0.8020(7) 0.9870(4) 0.091(3) Uani 1 1 d . . . . .
H30A H 1.188615 0.825173 1.029992 0.137 Uiso 1 1 calc R U . . .
H30B H 1.278925 0.813313 0.989488 0.137 Uiso 1 1 calc R U . . .
H30C H 1.156612 0.739498 0.974640 0.137 Uiso 1 1 calc R U . . .
C72 C -0.3731(7) 0.1353(9) 0.4169(5) 0.158(6) Uani 1 1 d . . . . .
H72A H -0.324280 0.161737 0.388967 0.237 Uiso 1 1 calc R U . . .
H72B H -0.445568 0.143950 0.405611 0.237 Uiso 1 1 calc R U . . .
H72C H -0.386290 0.073135 0.409641 0.237 Uiso 1 1 calc R U . . .
C44 C 0.6540(6) 0.5524(5) 0.5721(3) 0.0698(19) Uani 1 1 d . . . . .
H44A H 0.608735 0.537712 0.526806 0.105 Uiso 1 1 calc R U . . .
H44B H 0.700466 0.516046 0.576497 0.105 Uiso 1 1 calc R U . . .
H44C H 0.703121 0.613464 0.582908 0.105 Uiso 1 1 calc R U . . .
C83B C 0.0141(10) 0.1398(8) 0.8375(4) 0.082(4) Uani 0.770(13) 1 d D U P A 1
H83B H -0.070247 0.116155 0.829784 0.098 Uiso 0.770(13) 1 calc R U P A 1
C31 C 1.1648(6) 0.8048(7) 0.8691(4) 0.102(3) Uani 1 1 d . . . . .
H31A H 1.123309 0.742280 0.859858 0.152 Uiso 1 1 calc R U . . .
H31B H 1.245008 0.815563 0.870707 0.152 Uiso 1 1 calc R U . . .
H31C H 1.133918 0.829765 0.834286 0.152 Uiso 1 1 calc R U . . .
C32 C 1.2240(6) 0.9408(5) 0.9533(6) 0.111(4) Uani 1 1 d . . . . .
H32A H 1.199488 0.970053 0.919587 0.166 Uiso 1 1 calc R U . . .
H32B H 1.303548 0.947584 0.956261 0.166 Uiso 1 1 calc R U . . .
H32C H 1.215438 0.966319 0.995890 0.166 Uiso 1 1 calc R U . . .
C102 C 0.8043(10) 0.4756(9) 1.0248(6) 0.149(5) Uani 1 1 d . . . . .
H10A H 0.760599 0.496680 1.053172 0.178 Uiso 1 1 calc R U . . .
H10B H 0.828760 0.518651 0.997631 0.178 Uiso 1 1 calc R U . . .
C101 C 0.7795(11) 0.3793(10) 0.9299(6) 0.163(6) Uani 1 1 d . . . . .
H10C H 0.857660 0.381129 0.946103 0.195 Uiso 1 1 calc R U . . .
H10D H 0.781336 0.422463 0.902008 0.195 Uiso 1 1 calc R U . . .
C85B C 0.0640(10) 0.1985(9) 0.9050(4) 0.124(6) Uani 0.770(13) 1 d D U P A 1
H85A H 0.145053 0.228932 0.909913 0.186 Uiso 0.770(13) 1 calc R U P A 1
H85B H 0.053091 0.163853 0.938707 0.186 Uiso 0.770(13) 1 calc R U P A 1
H85C H 0.026179 0.240802 0.910075 0.186 Uiso 0.770(13) 1 calc R U P A 1
C103 C 0.9026(11) 0.4713(11) 1.0660(8) 0.198(7) Uani 1 1 d . . . . .
H10E H 0.960500 0.473866 1.040886 0.297 Uiso 1 1 calc R U . . .
H10F H 0.882586 0.416849 1.081442 0.297 Uiso 1 1 calc R U . . .
H10G H 0.932049 0.520140 1.103922 0.297 Uiso 1 1 calc R U . . .
C80 C 0.4810(10) 0.0338(7) 0.8681(4) 0.119(4) Uani 1 1 d . . . . .
H80A H 0.504135 -0.000056 0.898464 0.179 Uiso 1 1 calc R U . . .
H80B H 0.401495 0.026783 0.865532 0.179 Uiso 1 1 calc R U . . .
H80C H 0.528195 0.095072 0.884102 0.179 Uiso 1 1 calc R U . . .
C86B C -0.0125(10) 0.2788(8) 0.7917(8) 0.063(3) Uani 0.506(3) 1 d D U P A 1
H86B H 0.029653 0.314603 0.836602 0.075 Uiso 0.506(3) 1 calc R U P A 1
C87B C 0.0034(11) 0.3398(9) 0.7439(7) 0.058(3) Uani 0.506(3) 1 d D U P A 1
H87A H 0.084165 0.366422 0.745748 0.087 Uiso 0.506(3) 1 calc R U P A 1
H87B H -0.027061 0.385160 0.756246 0.087 Uiso 0.506(3) 1 calc R U P A 1
H87C H -0.036773 0.307191 0.699145 0.087 Uiso 0.506(3) 1 calc R U P A 1
C84B C 0.0578(11) 0.0665(9) 0.8329(6) 0.099(5) Uani 0.770(13) 1 d D U P A 1
H84A H 0.021804 0.026933 0.789988 0.148 Uiso 0.770(13) 1 calc R U P A 1
H84B H 0.040284 0.035265 0.867945 0.148 Uiso 0.770(13) 1 calc R U P A 1
H84C H 0.139945 0.089375 0.837931 0.148 Uiso 0.770(13) 1 calc R U P A 1
C100 C 0.7004(13) 0.2855(10) 0.8900(8) 0.235(10) Uani 1 1 d . . . . .
H10H H 0.733146 0.267419 0.854374 0.352 Uiso 1 1 calc R U . . .
H10I H 0.625242 0.286194 0.871221 0.352 Uiso 1 1 calc R U . . .
H10J H 0.693675 0.244742 0.919524 0.352 Uiso 1 1 calc R U . . .
C81 C 0.6186(8) 0.0206(9) 0.8067(7) 0.159(6) Uani 1 1 d . . . . .
H81A H 0.660425 0.082765 0.822738 0.238 Uiso 1 1 calc R U . . .
H81B H 0.631293 0.001908 0.763471 0.238 Uiso 1 1 calc R U . . .
H81C H 0.645214 -0.011188 0.837740 0.238 Uiso 1 1 calc R U . . .
C82 C 0.4376(13) -0.0909(6) 0.7810(6) 0.191(8) Uani 1 1 d . . . . .
H82A H 0.473399 -0.119255 0.811095 0.287 Uiso 1 1 calc R U . . .
H82B H 0.442824 -0.110853 0.736073 0.287 Uiso 1 1 calc R U . . .
H82C H 0.357852 -0.105484 0.782285 0.287 Uiso 1 1 calc R U . . .
C88B C -0.1370(10) 0.2457(10) 0.7926(9) 0.077(4) Uani 0.506(3) 1 d D U P A 1
H88A H -0.183130 0.236156 0.748134 0.115 Uiso 0.506(3) 1 calc R U P A 1
H88B H -0.152750 0.288639 0.822492 0.115 Uiso 0.506(3) 1 calc R U P A 1
H88C H -0.155314 0.191157 0.807866 0.115 Uiso 0.506(3) 1 calc R U P A 1
C88A C -0.1663(16) 0.2243(17) 0.7443(16) 0.060(5) Uani 0.235(3) 1 d D U P A 3
H88D H -0.199346 0.183994 0.701528 0.091 Uiso 0.235(3) 1 calc R U P A 3
H88E H -0.197522 0.270834 0.745810 0.091 Uiso 0.235(3) 1 calc R U P A 3
H88F H -0.184211 0.193331 0.779407 0.091 Uiso 0.235(3) 1 calc R U P A 3
C86A C -0.0381(16) 0.2629(13) 0.7541(16) 0.067(4) Uani 0.235(3) 1 d D U P A 3
H86A H -0.030426 0.269978 0.708702 0.080 Uiso 0.235(3) 1 calc R U P A 3
C87A C 0.000(2) 0.3565(14) 0.7910(15) 0.060(5) Uani 0.235(3) 1 d D U P A 3
H87D H -0.044697 0.360576 0.823619 0.090 Uiso 0.235(3) 1 calc R U P A 3
H87E H -0.010846 0.392986 0.759749 0.090 Uiso 0.235(3) 1 calc R U P A 3
H87F H 0.080325 0.376150 0.813330 0.090 Uiso 0.235(3) 1 calc R U P A 3
C85A C 0.095(2) 0.0471(16) 0.8100(15) 0.053(8) Uani 0.230(13) 1 d D U P A 2
H85D H 0.066835 0.024746 0.762376 0.079 Uiso 0.230(13) 1 calc R U P A 2
H85E H 0.066846 0.000575 0.833089 0.079 Uiso 0.230(13) 1 calc R U P A 2
H85F H 0.177950 0.068696 0.821106 0.079 Uiso 0.230(13) 1 calc R U P A 2
C83A C 0.0541(19) 0.1200(13) 0.8307(10) 0.037(6) Uani 0.230(13) 1 d D U P A 2
H83A H 0.113329 0.156472 0.870889 0.044 Uiso 0.230(13) 1 calc R U P A 2
C84A C -0.047(2) 0.0808(17) 0.8570(13) 0.064(9) Uani 0.230(13) 1 d D U P A 2
H84D H -0.112636 0.090358 0.832191 0.096 Uiso 0.230(13) 1 calc R U P A 2
H84E H -0.032031 0.107911 0.903595 0.096 Uiso 0.230(13) 1 calc R U P A 2
H84F H -0.063054 0.018516 0.852498 0.096 Uiso 0.230(13) 1 calc R U P A 2
C87C C -0.044(3) 0.296(2) 0.7568(14) 0.062(5) Uani 0.259(3) 1 d D U P A 2
H87G H 0.006135 0.289114 0.728257 0.093 Uiso 0.259(3) 1 calc R U P A 2
H87H H -0.024944 0.358032 0.774880 0.093 Uiso 0.259(3) 1 calc R U P A 2
H87I H -0.122817 0.271801 0.731164 0.093 Uiso 0.259(3) 1 calc R U P A 2
C86C C -0.0301(19) 0.2500(17) 0.8125(9) 0.064(4) Uani 0.259(3) 1 d D U P A 2
H86C H -0.104879 0.205407 0.810914 0.077 Uiso 0.259(3) 1 calc R U P A 2
C88C C 0.0274(18) 0.2948(18) 0.8839(10) 0.065(6) Uani 0.259(3) 1 d D U P A 2
H88G H 0.033928 0.251426 0.909750 0.098 Uiso 0.259(3) 1 calc R U P A 2
H88H H -0.017659 0.326001 0.901685 0.098 Uiso 0.259(3) 1 calc R U P A 2
H88I H 0.103057 0.335731 0.886376 0.098 Uiso 0.259(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 La2 4.1379(6) . ?
La1 Cl2 2.9763(12) . ?
La1 Cl1 2.8775(12) . ?
La1 K1 4.4355(13) . ?
La1 Cl3 2.8427(13) . ?
La1 Cl4 2.7648(13) . ?
La1 P1 3.1113(13) . ?
La1 N1 2.409(4) . ?
La1 C22 3.128(5) . ?
La1 C33 2.992(5) . ?
La1 C17 3.017(5) . ?
La2 Cl2 2.8849(12) . ?
La2 Cl1 2.9005(13) . ?
La2 K1 4.2987(13) . ?
La2 Cl3 2.9316(12) . ?
La2 Cl5 2.7240(13) . ?
La2 P2 3.1007(14) . ?
La2 N2 2.407(4) . ?
La2 C62 3.092(5) . ?
La2 C57 3.006(4) . ?
La2 C73 3.023(4) . ?
Cl2 K1 3.2848(19) . ?
K1 K1 4.450(3) 2_667 ?
K1 Cl3 3.4002(18) . ?
K1 Cl5 3.0478(19) . ?
K1 Cl4 3.0641(19) 2_667 ?
K1 Cl4 3.0649(18) . ?
K1 O100 2.897(6) . ?
K1 C20 3.311(6) 2_667 ?
P1 C11 1.809(5) . ?
P1 C46 1.845(5) . ?
P1 C43 1.872(5) . ?
P2 C51 1.808(5) . ?
P2 C83B 1.809(9) . ?
P2 C86B 1.838(11) . ?
P2 C86A 1.872(17) . ?
P2 C83A 1.885(17) . ?
P2 C86C 1.808(16) . ?
N2 C50 1.389(5) . ?
N2 C57 1.402(5) . ?
N1 C10 1.398(6) . ?
N1 C17 1.408(6) . ?
C10 C15 1.399(6) . ?
C10 C11 1.412(7) . ?
C50 C51 1.421(6) . ?
C50 C55 1.400(6) . ?
C51 C52 1.394(6) . ?
C23 C24 1.389(7) . ?
C23 C28 1.390(7) . ?
C23 C18 1.488(7) . ?
C62 C57 1.433(6) . ?
C62 C73 1.476(7) . ?
C62 C61 1.399(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.363(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(7) . ?
C63 C58 1.485(6) . ?
C63 C68 1.390(7) . ?
C63 C64 1.394(7) . ?
C58 C57 1.422(7) . ?
C58 C59 1.387(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.383(8) . ?
C11 C12 1.390(7) . ?
C73 C74 1.397(6) . ?
C73 C78 1.409(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.389(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.383(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(6) . ?
C21 C20 1.384(7) . ?
O100 C102 1.425(12) . ?
O100 C101 1.393(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(7) . ?
C22 C33 1.485(6) . ?
C22 C17 1.421(6) . ?
C78 H78 0.9500 . ?
C78 C77 1.379(7) . ?
C68 H68 0.9500 . ?
C68 C67 1.384(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.377(7) . ?
C66 C65 1.390(7) . ?
C66 C67 1.383(7) . ?
C66 C69 1.522(7) . ?
C33 C34 1.408(7) . ?
C33 C38 1.387(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(7) . ?
C55 H55 0.9500 . ?
C55 C54 1.393(7) . ?
C65 H65 0.9500 . ?
C65 C64 1.372(7) . ?
C77 H77 0.9500 . ?
C77 C76 1.385(7) . ?
C13 C16 1.512(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(7) . ?
C37 C36 1.379(8) . ?
C38 H38 0.9500 . ?
C67 H67 0.9500 . ?
C69 C70 1.528(10) . ?
C69 C71 1.499(11) . ?
C69 C72 1.525(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(7) . ?
C18 C19 1.395(7) . ?
C18 C17 1.417(6) . ?
C61 H61 0.9500 . ?
C61 C60 1.359(7) . ?
C46 H46 1.0000 . ?
C46 C47 1.529(8) . ?
C46 C48 1.526(8) . ?
C64 H64 0.9500 . ?
C53 C54 1.372(8) . ?
C53 C56 1.521(7) . ?
C76 C75 1.403(7) . ?
C76 C79 1.537(7) . ?
C75 H75 0.9500 . ?
C54 H54 0.9500 . ?
C39 C36 1.525(7) . ?
C39 C41 1.517(9) . ?
C39 C42 1.533(9) . ?
C39 C40 1.532(9) . ?
C26 C27 1.388(8) . ?
C26 C29 1.536(7) . ?
C19 H19 0.9500 . ?
C60 H60 0.9500 . ?
C36 C35 1.389(8) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C35 H35 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C27 H27 0.9500 . ?
C79 C80 1.504(9) . ?
C79 C81 1.494(10) . ?
C79 C82 1.456(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C43 1.515(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C29 C30 1.542(10) . ?
C29 C31 1.518(10) . ?
C29 C32 1.500(10) . ?
C43 H43 1.0000 . ?
C43 C44 1.524(8) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C83B H83B 1.0000 . ?
C83B C85B 1.511(13) . ?
C83B C84B 1.498(15) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C103 1.429(15) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C100 1.581(18) . ?
C85B H85A 0.9800 . ?
C85B H85B 0.9800 . ?
C85B H85C 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C86B H86B 1.0000 . ?
C86B C87B 1.526(14) . ?
C86B C88B 1.519(12) . ?
C87B H87A 0.9800 . ?
C87B H87B 0.9800 . ?
C87B H87C 0.9800 . ?
C84B H84A 0.9800 . ?
C84B H84B 0.9800 . ?
C84B H84C 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C100 H10J 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C88B H88A 0.9800 . ?
C88B H88B 0.9800 . ?
C88B H88C 0.9800 . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 0.9800 . ?
C88A C86A 1.526(16) . ?
C86A H86A 1.0000 . ?
C86A C87A 1.522(16) . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?
C85A H85D 0.9800 . ?
C85A H85E 0.9800 . ?
C85A H85F 0.9800 . ?
C85A C83A 1.51(2) . ?
C83A H83A 1.0000 . ?
C83A C84A 1.496(19) . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C87C H87G 0.9800 . ?
C87C H87H 0.9800 . ?
C87C H87I 0.9800 . ?
C87C C86C 1.512(16) . ?
C86C H86C 1.0000 . ?
C86C C88C 1.521(16) . ?
C88C H88G 0.9800 . ?
C88C H88H 0.9800 . ?
C88C H88I 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
La2 La1 K1 60.065(18) . . ?
Cl2 La1 La2 44.20(2) . . ?
Cl2 La1 K1 47.78(3) . . ?
Cl2 La1 P1 147.44(3) . . ?
Cl2 La1 C22 100.66(9) . . ?
Cl2 La1 C33 94.08(9) . . ?
Cl2 La1 C17 122.78(9) . . ?
Cl1 La1 La2 44.49(2) . . ?
Cl1 La1 Cl2 73.08(3) . . ?
Cl1 La1 K1 104.44(3) . . ?
Cl1 La1 P1 83.01(4) . . ?
Cl1 La1 C22 121.90(9) . . ?
Cl1 La1 C33 93.94(9) . . ?
Cl1 La1 C17 137.82(9) . . ?
Cl3 La1 La2 45.09(2) . . ?
Cl3 La1 Cl2 75.19(3) . . ?
Cl3 La1 Cl1 76.37(4) . . ?
Cl3 La1 K1 50.05(3) . . ?
Cl3 La1 P1 77.97(4) . . ?
Cl3 La1 C22 159.80(9) . . ?
Cl3 La1 C33 167.16(10) . . ?
Cl3 La1 C17 142.38(9) . . ?
Cl4 La1 La2 103.11(3) . . ?
Cl4 La1 Cl2 78.90(4) . . ?
Cl4 La1 Cl1 147.35(4) . . ?
Cl4 La1 K1 43.04(3) . . ?
Cl4 La1 Cl3 80.58(4) . . ?
Cl4 La1 P1 114.47(4) . . ?
Cl4 La1 C22 79.22(9) . . ?
Cl4 La1 C33 104.59(9) . . ?
Cl4 La1 C17 72.39(9) . . ?
P1 La1 La2 103.29(2) . . ?
P1 La1 K1 121.82(3) . . ?
P1 La1 C22 110.77(9) . . ?
N1 La1 La2 165.05(9) . . ?
N1 La1 Cl2 149.67(9) . . ?
N1 La1 Cl1 124.10(9) . . ?
N1 La1 K1 130.77(9) . . ?
N1 La1 Cl3 130.11(10) . . ?
N1 La1 Cl4 88.48(9) . . ?
N1 La1 P1 62.80(9) . . ?
N1 La1 C22 49.54(12) . . ?
N1 La1 C33 62.37(13) . . ?
N1 La1 C17 27.26(12) . . ?
C22 La1 La2 141.34(8) . . ?
C22 La1 K1 112.49(9) . . ?
C33 La1 La2 122.10(9) . . ?
C33 La1 K1 126.78(9) . . ?
C33 La1 P1 109.59(9) . . ?
C33 La1 C22 27.97(12) . . ?
C33 La1 C17 49.79(13) . . ?
C17 La1 La2 166.82(9) . . ?
C17 La1 K1 114.44(9) . . ?
C17 La1 P1 89.77(9) . . ?
C17 La1 C22 26.67(12) . . ?
La1 La2 K1 63.404(18) . . ?
Cl2 La2 La1 45.99(2) . . ?
Cl2 La2 Cl1 74.11(4) . . ?
Cl2 La2 K1 49.79(3) . . ?
Cl2 La2 Cl3 75.26(3) . . ?
Cl2 La2 P2 80.65(4) . . ?
Cl2 La2 C62 155.34(10) . . ?
Cl2 La2 C57 142.33(9) . . ?
Cl2 La2 C73 163.78(9) . . ?
Cl1 La2 La1 44.04(2) . . ?
Cl1 La2 K1 107.33(3) . . ?
Cl1 La2 Cl3 74.65(3) . . ?
Cl1 La2 P2 112.21(4) . . ?
Cl1 La2 C62 81.50(10) . . ?
Cl1 La2 C57 76.19(9) . . ?
Cl1 La2 C73 106.16(9) . . ?
Cl3 La2 La1 43.37(2) . . ?
Cl3 La2 K1 52.02(3) . . ?
Cl3 La2 P2 152.03(4) . . ?
Cl3 La2 C62 95.01(9) . . ?
Cl3 La2 C57 118.09(9) . . ?
Cl3 La2 C73 89.07(9) . . ?
Cl5 La2 La1 107.57(3) . . ?
Cl5 La2 Cl2 86.37(4) . . ?
Cl5 La2 Cl1 151.48(4) . . ?
Cl5 La2 K1 44.83(3) . . ?
Cl5 La2 Cl3 80.45(4) . . ?
Cl5 La2 P2 84.08(5) . . ?
Cl5 La2 C62 114.76(10) . . ?
Cl5 La2 C57 129.02(10) . . ?
Cl5 La2 C73 86.90(10) . . ?
P2 La2 La1 122.58(3) . . ?
P2 La2 K1 101.15(3) . . ?
N2 La2 La1 136.34(9) . . ?
N2 La2 Cl2 133.20(9) . . ?
N2 La2 Cl1 92.41(10) . . ?
N2 La2 K1 158.77(9) . . ?
N2 La2 Cl3 144.87(9) . . ?
N2 La2 Cl5 116.07(10) . . ?
N2 La2 P2 63.10(9) . . ?
N2 La2 C62 50.28(12) . . ?
N2 La2 C57 27.26(11) . . ?
N2 La2 C73 62.87(12) . . ?
C62 La2 La1 112.03(9) . . ?
C62 La2 K1 138.85(9) . . ?
C62 La2 P2 112.65(9) . . ?
C57 La2 La1 117.96(9) . . ?
C57 La2 K1 165.89(9) . . ?
C57 La2 P2 89.73(9) . . ?
C57 La2 C62 27.14(12) . . ?
C57 La2 C73 49.86(13) . . ?
C73 La2 La1 123.12(9) . . ?
C73 La2 K1 116.70(9) . . ?
C73 La2 P2 113.29(9) . . ?
C73 La2 C62 27.90(13) . . ?
La1 Cl2 K1 90.08(4) . . ?
La2 Cl2 La1 89.80(3) . . ?
La2 Cl2 K1 88.08(4) . . ?
La1 Cl1 La2 91.47(3) . . ?
La1 K1 K1 70.78(3) . 2_667 ?
La2 K1 La1 56.531(17) . . ?
La2 K1 K1 116.64(5) . 2_667 ?
Cl2 K1 La1 42.14(3) . . ?
Cl2 K1 La2 42.12(3) . . ?
Cl2 K1 K1 75.60(4) . 2_667 ?
Cl2 K1 Cl3 64.15(4) . . ?
Cl2 K1 C20 131.68(11) . 2_667 ?
Cl3 K1 La1 39.86(2) . . ?
Cl3 K1 La2 42.81(2) . . ?
Cl3 K1 K1 108.90(5) . 2_667 ?
Cl5 K1 La1 95.06(4) . . ?
Cl5 K1 La2 39.05(3) . . ?
Cl5 K1 Cl2 74.56(4) . . ?
Cl5 K1 K1 147.38(7) . 2_667 ?
Cl5 K1 Cl3 68.83(4) . . ?
Cl5 K1 Cl4 122.95(6) . 2_667 ?
Cl5 K1 Cl4 132.76(5) . . ?
Cl5 K1 C20 70.33(10) . 2_667 ?
Cl4 K1 La1 38.01(3) . . ?
Cl4 K1 La1 108.06(4) 2_667 . ?
Cl4 K1 La2 94.54(4) . . ?
Cl4 K1 La2 124.89(5) 2_667 . ?
Cl4 K1 Cl2 70.11(4) . . ?
Cl4 K1 Cl2 88.80(5) 2_667 . ?
Cl4 K1 K1 43.46(3) 2_667 2_667 ?
Cl4 K1 K1 43.44(3) . 2_667 ?
Cl4 K1 Cl3 147.66(6) 2_667 . ?
Cl4 K1 Cl3 68.02(4) . . ?
Cl4 K1 Cl4 86.90(5) 2_667 . ?
Cl4 K1 C20 83.56(9) 2_667 2_667 ?
Cl4 K1 C20 155.73(11) . 2_667 ?
O100 K1 La1 100.30(13) . . ?
O100 K1 La2 120.71(13) . . ?
O100 K1 Cl2 142.07(13) . . ?
O100 K1 K1 99.69(15) . 2_667 ?
O100 K1 Cl3 82.93(13) . . ?
O100 K1 Cl5 111.93(15) . . ?
O100 K1 Cl4 80.75(15) . . ?
O100 K1 Cl4 113.90(14) . 2_667 ?
O100 K1 C20 82.83(16) . 2_667 ?
C20 K1 La1 165.02(9) 2_667 . ?
C20 K1 La2 109.22(9) 2_667 . ?
C20 K1 K1 123.41(10) 2_667 2_667 ?
C20 K1 Cl3 127.32(10) 2_667 . ?
La1 Cl3 La2 91.54(3) . . ?
La1 Cl3 K1 90.09(4) . . ?
La2 Cl3 K1 85.17(4) . . ?
La2 Cl5 K1 96.12(5) . . ?
La1 Cl4 K1 123.87(6) . 2_667 ?
La1 Cl4 K1 98.95(5) . . ?
K1 Cl4 K1 93.10(5) 2_667 . ?
C11 P1 La1 102.06(15) . . ?
C11 P1 C46 103.9(2) . . ?
C11 P1 C43 103.7(2) . . ?
C46 P1 La1 125.07(18) . . ?
C46 P1 C43 105.0(3) . . ?
C43 P1 La1 114.56(18) . . ?
C51 P2 La2 101.88(15) . . ?
C51 P2 C83B 104.5(4) . . ?
C51 P2 C86B 113.1(5) . . ?
C51 P2 C86A 90.3(8) . . ?
C51 P2 C83A 98.6(7) . . ?
C83B P2 La2 126.2(4) . . ?
C83B P2 C86B 96.8(6) . . ?
C86B P2 La2 114.4(4) . . ?
C86A P2 La2 114.5(8) . . ?
C83A P2 La2 108.1(6) . . ?
C86C P2 La2 130.8(9) . . ?
C86C P2 C51 115.9(8) . . ?
C86C P2 C83A 96.6(10) . . ?
C50 N2 La2 137.2(3) . . ?
C50 N2 C57 121.9(4) . . ?
C57 N2 La2 100.9(3) . . ?
C10 N1 La1 138.8(3) . . ?
C10 N1 C17 119.5(4) . . ?
C17 N1 La1 101.2(3) . . ?
N1 C10 C15 123.8(4) . . ?
N1 C10 C11 118.9(4) . . ?
C15 C10 C11 117.3(4) . . ?
N2 C50 C51 119.5(4) . . ?
N2 C50 C55 122.8(4) . . ?
C55 C50 C51 117.7(4) . . ?
C50 C51 P2 116.5(3) . . ?
C52 C51 P2 124.3(4) . . ?
C52 C51 C50 119.1(4) . . ?
C24 C23 C28 117.3(5) . . ?
C24 C23 C18 119.8(5) . . ?
C28 C23 C18 122.9(4) . . ?
C57 C62 La2 73.1(2) . . ?
C57 C62 C73 121.8(4) . . ?
C73 C62 La2 73.4(2) . . ?
C61 C62 La2 130.5(3) . . ?
C61 C62 C57 118.9(4) . . ?
C61 C62 C73 119.2(4) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.4(5) . . ?
C14 C15 H15 119.3 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C68 C63 C58 119.7(4) . . ?
C68 C63 C64 117.0(4) . . ?
C64 C63 C58 123.2(4) . . ?
C57 C58 C63 121.6(4) . . ?
C59 C58 C63 118.6(4) . . ?
C59 C58 C57 119.8(4) . . ?
N2 C57 La2 51.8(2) . . ?
N2 C57 C62 117.0(4) . . ?
N2 C57 C58 124.1(4) . . ?
C62 C57 La2 79.8(3) . . ?
C58 C57 La2 133.6(3) . . ?
C58 C57 C62 118.3(4) . . ?
C15 C14 H14 118.9 . . ?
C15 C14 C13 122.3(5) . . ?
C13 C14 H14 118.9 . . ?
C10 C11 P1 116.7(3) . . ?
C12 C11 P1 123.8(4) . . ?
C12 C11 C10 119.4(5) . . ?
C62 C73 La2 78.7(3) . . ?
C74 C73 La2 100.3(3) . . ?
C74 C73 C62 122.7(4) . . ?
C74 C73 C78 115.7(4) . . ?
C78 C73 La2 95.9(3) . . ?
C78 C73 C62 121.4(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.1(5) . . ?
C26 C25 H25 118.9 . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 120.9(5) . . ?
C60 C59 H59 119.5 . . ?
C73 C74 H74 119.3 . . ?
C75 C74 C73 121.4(5) . . ?
C75 C74 H74 119.3 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(5) . . ?
C102 O100 K1 116.0(6) . . ?
C101 O100 K1 117.1(7) . . ?
C101 O100 C102 108.6(9) . . ?
C51 C52 H52 118.6 . . ?
C53 C52 C51 122.8(5) . . ?
C53 C52 H52 118.6 . . ?
C21 C22 La1 132.8(3) . . ?
C21 C22 C33 118.2(4) . . ?
C21 C22 C17 120.7(4) . . ?
C33 C22 La1 70.9(2) . . ?
C17 C22 La1 72.3(3) . . ?
C17 C22 C33 121.0(4) . . ?
C73 C78 H78 118.9 . . ?
C77 C78 C73 122.2(5) . . ?
C77 C78 H78 118.9 . . ?
C63 C68 H68 119.5 . . ?
C67 C68 C63 121.0(5) . . ?
C67 C68 H68 119.5 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.8(5) . . ?
C27 C28 H28 119.6 . . ?
C65 C66 C69 121.7(5) . . ?
C67 C66 C65 116.0(5) . . ?
C67 C66 C69 122.3(5) . . ?
C22 C33 La1 81.1(3) . . ?
C34 C33 La1 102.4(3) . . ?
C34 C33 C22 120.9(4) . . ?
C38 C33 La1 90.1(3) . . ?
C38 C33 C22 121.8(4) . . ?
C38 C33 C34 117.2(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.3(5) . . ?
C13 C12 H12 118.8 . . ?
C50 C55 H55 119.6 . . ?
C54 C55 C50 120.7(5) . . ?
C54 C55 H55 119.6 . . ?
C66 C65 H65 118.7 . . ?
C64 C65 C66 122.5(5) . . ?
C64 C65 H65 118.7 . . ?
C78 C77 H77 118.9 . . ?
C78 C77 C76 122.3(5) . . ?
C76 C77 H77 118.9 . . ?
C14 C13 C12 116.7(5) . . ?
C14 C13 C16 121.0(5) . . ?
C12 C13 C16 122.2(5) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.8(5) . . ?
C33 C38 C37 121.0(5) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C68 C67 H67 118.9 . . ?
C66 C67 C68 122.3(5) . . ?
C66 C67 H67 118.9 . . ?
C66 C69 C70 111.2(6) . . ?
C66 C69 C72 111.3(5) . . ?
C71 C69 C66 108.6(6) . . ?
C71 C69 C70 106.8(6) . . ?
C71 C69 C72 114.7(9) . . ?
C72 C69 C70 104.3(7) . . ?
K1 C20 H20 81.0 2_667 . ?
C21 C20 K1 94.4(3) . 2_667 ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.6(5) . . ?
C19 C20 K1 94.6(3) . 2_667 ?
C19 C20 H20 120.2 . . ?
C19 C18 C23 117.3(4) . . ?
C19 C18 C17 119.8(4) . . ?
C17 C18 C23 122.9(4) . . ?
C62 C61 H61 119.2 . . ?
C60 C61 C62 121.7(5) . . ?
C60 C61 H61 119.2 . . ?
P1 C46 H46 108.0 . . ?
C47 C46 P1 109.1(4) . . ?
C47 C46 H46 108.0 . . ?
C48 C46 P1 111.6(4) . . ?
C48 C46 H46 108.0 . . ?
C48 C46 C47 111.9(5) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 121.0(5) . . ?
C65 C64 H64 119.5 . . ?
C52 C53 C56 120.8(5) . . ?
C54 C53 C52 117.8(4) . . ?
C54 C53 C56 121.4(5) . . ?
C77 C76 C75 115.6(5) . . ?
C77 C76 C79 122.0(5) . . ?
C75 C76 C79 122.3(5) . . ?
C74 C75 C76 122.8(5) . . ?
C74 C75 H75 118.6 . . ?
C76 C75 H75 118.6 . . ?
C55 C54 H54 119.1 . . ?
C53 C54 C55 121.8(5) . . ?
C53 C54 H54 119.1 . . ?
C36 C39 C42 107.8(5) . . ?
C36 C39 C40 109.1(5) . . ?
C41 C39 C36 112.6(5) . . ?
C41 C39 C42 109.2(6) . . ?
C41 C39 C40 107.1(6) . . ?
C40 C39 C42 111.0(6) . . ?
C25 C26 C27 116.3(5) . . ?
C25 C26 C29 123.5(5) . . ?
C27 C26 C29 120.2(5) . . ?
C20 C19 C18 121.4(5) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.1(5) . . ?
C61 C60 H60 119.9 . . ?
C37 C36 C39 123.4(5) . . ?
C37 C36 C35 116.8(5) . . ?
C35 C36 C39 119.7(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N1 C17 La1 51.6(2) . . ?
N1 C17 C22 116.8(4) . . ?
N1 C17 C18 124.6(4) . . ?
C22 C17 La1 81.0(3) . . ?
C18 C17 La1 131.7(3) . . ?
C18 C17 C22 118.0(4) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 . . ?
C34 C35 C36 122.5(5) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C28 C27 C26 122.6(5) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C80 C79 C76 108.2(5) . . ?
C81 C79 C76 112.3(5) . . ?
C81 C79 C80 107.2(8) . . ?
C82 C79 C76 112.2(6) . . ?
C82 C79 C80 109.4(9) . . ?
C82 C79 C81 107.5(9) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C26 C29 C30 109.7(5) . . ?
C31 C29 C26 108.7(5) . . ?
C31 C29 C30 107.0(7) . . ?
C32 C29 C26 113.0(6) . . ?
C32 C29 C30 107.7(7) . . ?
C32 C29 C31 110.6(7) . . ?
P1 C43 H43 106.9 . . ?
C45 C43 P1 108.7(4) . . ?
C45 C43 H43 106.9 . . ?
C45 C43 C44 111.6(5) . . ?
C44 C43 P1 115.6(4) . . ?
C44 C43 H43 106.9 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
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 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P2 C83B H83B 109.4 . . ?
C85B C83B P2 111.1(8) . . ?
C85B C83B H83B 109.4 . . ?
C84B C83B P2 107.7(6) . . ?
C84B C83B H83B 109.4 . . ?
C84B C83B C85B 109.9(12) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O100 C102 H10A 108.6 . . ?
O100 C102 H10B 108.6 . . ?
O100 C102 C103 114.6(12) . . ?
H10A C102 H10B 107.6 . . ?
C103 C102 H10A 108.6 . . ?
C103 C102 H10B 108.6 . . ?
O100 C101 H10C 110.8 . . ?
O100 C101 H10D 110.8 . . ?
O100 C101 C100 105.0(12) . . ?
H10C C101 H10D 108.8 . . ?
C100 C101 H10C 110.8 . . ?
C100 C101 H10D 110.8 . . ?
C83B C85B H85A 109.5 . . ?
C83B C85B H85B 109.5 . . ?
C83B C85B H85C 109.5 . . ?
H85A C85B H85B 109.5 . . ?
H85A C85B H85C 109.5 . . ?
H85B C85B H85C 109.5 . . ?
C102 C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
C102 C103 H10G 109.5 . . ?
H10E C103 H10F 109.5 . . ?
H10E C103 H10G 109.5 . . ?
H10F C103 H10G 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
P2 C86B H86B 106.8 . . ?
C87B C86B P2 110.7(8) . . ?
C87B C86B H86B 106.8 . . ?
C88B C86B P2 117.3(9) . . ?
C88B C86B H86B 106.8 . . ?
C88B C86B C87B 108.0(12) . . ?
C86B C87B H87A 109.5 . . ?
C86B C87B H87B 109.5 . . ?
C86B C87B H87C 109.5 . . ?
H87A C87B H87B 109.5 . . ?
H87A C87B H87C 109.5 . . ?
H87B C87B H87C 109.5 . . ?
C83B C84B H84A 109.5 . . ?
C83B C84B H84B 109.5 . . ?
C83B C84B H84C 109.5 . . ?
H84A C84B H84B 109.5 . . ?
H84A C84B H84C 109.5 . . ?
H84B C84B H84C 109.5 . . ?
C101 C100 H10H 109.5 . . ?
C101 C100 H10I 109.5 . . ?
C101 C100 H10J 109.5 . . ?
H10H C100 H10I 109.5 . . ?
H10H C100 H10J 109.5 . . ?
H10I C100 H10J 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C86B C88B H88A 109.5 . . ?
C86B C88B H88B 109.5 . . ?
C86B C88B H88C 109.5 . . ?
H88A C88B H88B 109.5 . . ?
H88A C88B H88C 109.5 . . ?
H88B C88B H88C 109.5 . . ?
H88D C88A H88E 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C86A C88A H88D 109.5 . . ?
C86A C88A H88E 109.5 . . ?
C86A C88A H88F 109.5 . . ?
P2 C86A H86A 101.9 . . ?
C88A C86A P2 121.0(16) . . ?
C88A C86A H86A 101.9 . . ?
C87A C86A P2 119.1(16) . . ?
C87A C86A C88A 107.3(17) . . ?
C87A C86A H86A 101.9 . . ?
C86A C87A H87D 109.5 . . ?
C86A C87A H87E 109.5 . . ?
C86A C87A H87F 109.5 . . ?
H87D C87A H87E 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
H85D C85A H85E 109.5 . . ?
H85D C85A H85F 109.5 . . ?
H85E C85A H85F 109.5 . . ?
C83A C85A H85D 109.5 . . ?
C83A C85A H85E 109.5 . . ?
C83A C85A H85F 109.5 . . ?
P2 C83A H83A 103.6 . . ?
C85A C83A P2 117.1(14) . . ?
C85A C83A H83A 103.6 . . ?
C84A C83A P2 120.8(16) . . ?
C84A C83A C85A 105.9(17) . . ?
C84A C83A H83A 103.6 . . ?
C83A C84A H84D 109.5 . . ?
C83A C84A H84E 109.5 . . ?
C83A C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
H87G C87C H87H 109.5 . . ?
H87G C87C H87I 109.5 . . ?
H87H C87C H87I 109.5 . . ?
C86C C87C H87G 109.5 . . ?
C86C C87C H87H 109.5 . . ?
C86C C87C H87I 109.5 . . ?
P2 C86C H86C 108.8 . . ?
C87C C86C P2 91.8(14) . . ?
C87C C86C H86C 108.8 . . ?
C87C C86C C88C 125(3) . . ?
C88C C86C P2 112.4(14) . . ?
C88C C86C H86C 108.8 . . ?
C86C C88C H88G 109.5 . . ?
C86C C88C H88H 109.5 . . ?
C86C C88C H88I 109.5 . . ?
H88G C88C H88H 109.5 . . ?
H88G C88C H88I 109.5 . . ?
H88H C88C H88I 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 C11 C10 -8.3(4) . . . . ?
La1 P1 C11 C12 175.3(4) . . . . ?
La1 P1 C46 C47 -48.7(5) . . . . ?
La1 P1 C46 C48 75.5(5) . . . . ?
La1 P1 C43 C45 50.3(4) . . . . ?
La1 P1 C43 C44 176.6(4) . . . . ?
La1 N1 C10 C15 172.1(4) . . . . ?
La1 N1 C10 C11 -6.3(7) . . . . ?
La1 N1 C17 C22 -51.4(4) . . . . ?
La1 N1 C17 C18 119.0(4) . . . . ?
La1 C22 C33 C34 -99.1(4) . . . . ?
La1 C22 C33 C38 84.6(4) . . . . ?
La1 C22 C17 N1 38.3(3) . . . . ?
La1 C22 C17 C18 -132.8(4) . . . . ?
La1 C33 C34 C35 98.3(5) . . . . ?
La1 C33 C38 C37 -105.1(5) . . . . ?
La2 P2 C51 C50 -4.9(4) . . . . ?
La2 P2 C51 C52 172.2(4) . . . . ?
La2 P2 C83B C85B 66.7(12) . . . . ?
La2 P2 C83B C84B -53.7(8) . . . . ?
La2 P2 C86B C87B 46.1(11) . . . . ?
La2 P2 C86B C88B 170.6(10) . . . . ?
La2 P2 C86A C88A 163(2) . . . . ?
La2 P2 C86A C87A -60(3) . . . . ?
La2 P2 C83A C85A -55.4(19) . . . . ?
La2 P2 C83A C84A 173.0(17) . . . . ?
La2 P2 C86C C87C 69.3(18) . . . . ?
La2 P2 C86C C88C -60(2) . . . . ?
La2 N2 C50 C51 17.0(7) . . . . ?
La2 N2 C50 C55 -161.4(4) . . . . ?
La2 N2 C57 C62 49.2(4) . . . . ?
La2 N2 C57 C58 -121.8(4) . . . . ?
La2 C62 C57 N2 -37.2(3) . . . . ?
La2 C62 C57 C58 134.4(4) . . . . ?
La2 C62 C73 C74 95.1(4) . . . . ?
La2 C62 C73 C78 -90.0(4) . . . . ?
La2 C62 C61 C60 -96.6(6) . . . . ?
La2 C73 C74 C75 -102.7(4) . . . . ?
La2 C73 C78 C77 105.9(5) . . . . ?
K1 O100 C102 C103 149.0(11) . . . . ?
K1 O100 C101 C100 -52.0(13) . . . . ?
K1 C20 C19 C18 96.2(5) 2_667 . . . ?
P1 C11 C12 C13 173.7(4) . . . . ?
P2 C51 C52 C53 -176.9(5) . . . . ?
N2 C50 C51 P2 -3.6(6) . . . . ?
N2 C50 C51 C52 179.2(5) . . . . ?
N2 C50 C55 C54 -178.3(5) . . . . ?
N1 C10 C15 C14 174.5(5) . . . . ?
N1 C10 C11 P1 9.8(6) . . . . ?
N1 C10 C11 C12 -173.6(4) . . . . ?
C10 N1 C17 La1 -173.6(5) . . . . ?
C10 N1 C17 C22 134.9(4) . . . . ?
C10 N1 C17 C18 -54.6(6) . . . . ?
C10 C15 C14 C13 0.7(8) . . . . ?
C10 C11 C12 C13 -2.6(8) . . . . ?
C50 N2 C57 La2 -178.9(5) . . . . ?
C50 N2 C57 C62 -129.7(5) . . . . ?
C50 N2 C57 C58 59.3(6) . . . . ?
C50 C51 C52 C53 0.2(9) . . . . ?
C50 C55 C54 C53 -2.1(9) . . . . ?
C51 P2 C83B C85B -176.4(9) . . . . ?
C51 P2 C83B C84B 63.2(8) . . . . ?
C51 P2 C86B C87B -70.0(10) . . . . ?
C51 P2 C86B C88B 54.5(13) . . . . ?
C51 P2 C86A C88A 60(2) . . . . ?
C51 P2 C86A C87A -163(2) . . . . ?
C51 P2 C83A C85A 50.2(19) . . . . ?
C51 P2 C83A C84A -81.4(18) . . . . ?
C51 P2 C86C C87C -66.9(18) . . . . ?
C51 P2 C86C C88C 164.2(16) . . . . ?
C51 C50 C55 C54 3.4(7) . . . . ?
C51 C52 C53 C54 1.2(9) . . . . ?
C51 C52 C53 C56 -178.7(6) . . . . ?
C23 C24 C25 C26 0.7(8) . . . . ?
C23 C28 C27 C26 0.0(8) . . . . ?
C23 C18 C19 C20 -176.0(5) . . . . ?
C23 C18 C17 La1 74.4(6) . . . . ?
C23 C18 C17 N1 7.8(7) . . . . ?
C23 C18 C17 C22 178.2(4) . . . . ?
C62 C73 C74 C75 174.2(4) . . . . ?
C62 C73 C78 C77 -173.8(5) . . . . ?
C62 C61 C60 C59 -0.4(9) . . . . ?
C15 C10 C11 P1 -168.7(4) . . . . ?
C15 C10 C11 C12 7.9(7) . . . . ?
C15 C14 C13 C12 4.7(8) . . . . ?
C15 C14 C13 C16 -175.8(5) . . . . ?
C24 C23 C28 C27 -0.8(8) . . . . ?
C24 C23 C18 C19 -56.5(6) . . . . ?
C24 C23 C18 C17 124.8(5) . . . . ?
C24 C25 C26 C27 -1.4(8) . . . . ?
C24 C25 C26 C29 179.0(5) . . . . ?
C63 C58 C57 La2 -83.0(6) . . . . ?
C63 C58 C57 N2 -15.7(7) . . . . ?
C63 C58 C57 C62 173.4(4) . . . . ?
C63 C58 C59 C60 -178.5(5) . . . . ?
C63 C68 C67 C66 -0.3(9) . . . . ?
C58 C63 C68 C67 174.7(5) . . . . ?
C58 C63 C64 C65 -174.8(5) . . . . ?
C58 C59 C60 C61 3.2(9) . . . . ?
C57 N2 C50 C51 -164.6(4) . . . . ?
C57 N2 C50 C55 17.1(7) . . . . ?
C57 C62 C73 La2 -57.2(4) . . . . ?
C57 C62 C73 C74 37.8(7) . . . . ?
C57 C62 C73 C78 -147.2(5) . . . . ?
C57 C62 C61 C60 -4.7(8) . . . . ?
C57 C58 C59 C60 -0.6(8) . . . . ?
C11 P1 C46 C47 67.2(4) . . . . ?
C11 P1 C46 C48 -168.6(4) . . . . ?
C11 P1 C43 C45 -60.0(4) . . . . ?
C11 P1 C43 C44 66.3(5) . . . . ?
C11 C10 C15 C14 -7.1(7) . . . . ?
C11 C12 C13 C14 -3.7(8) . . . . ?
C11 C12 C13 C16 176.8(5) . . . . ?
C73 C62 C57 La2 57.4(4) . . . . ?
C73 C62 C57 N2 20.2(6) . . . . ?
C73 C62 C57 C58 -168.3(4) . . . . ?
C73 C62 C61 C60 170.7(5) . . . . ?
C73 C74 C75 C76 0.2(8) . . . . ?
C73 C78 C77 C76 -1.0(8) . . . . ?
C25 C26 C27 C28 1.1(8) . . . . ?
C25 C26 C29 C30 120.2(7) . . . . ?
C25 C26 C29 C31 -123.1(7) . . . . ?
C25 C26 C29 C32 0.1(9) . . . . ?
C59 C58 C57 La2 99.1(5) . . . . ?
C59 C58 C57 N2 166.5(5) . . . . ?
C59 C58 C57 C62 -4.4(7) . . . . ?
C74 C73 C78 C77 1.5(7) . . . . ?
C21 C22 C33 La1 -129.1(4) . . . . ?
C21 C22 C33 C34 131.8(5) . . . . ?
C21 C22 C33 C38 -44.5(7) . . . . ?
C21 C22 C17 La1 129.8(4) . . . . ?
C21 C22 C17 N1 168.1(4) . . . . ?
C21 C22 C17 C18 -3.0(7) . . . . ?
C21 C20 C19 C18 -1.5(8) . . . . ?
C52 C53 C54 C55 -0.2(9) . . . . ?
C22 C21 C20 K1 -99.9(5) . . . 2_667 ?
C22 C21 C20 C19 -2.0(8) . . . . ?
C22 C33 C34 C35 -174.8(5) . . . . ?
C22 C33 C38 C37 175.3(5) . . . . ?
C78 C73 C74 C75 -1.0(7) . . . . ?
C78 C77 C76 C75 0.0(7) . . . . ?
C78 C77 C76 C79 -178.1(5) . . . . ?
C68 C63 C58 C57 -116.1(5) . . . . ?
C68 C63 C58 C59 61.7(7) . . . . ?
C68 C63 C64 C65 1.9(8) . . . . ?
C28 C23 C24 C25 0.5(7) . . . . ?
C28 C23 C18 C19 123.2(5) . . . . ?
C28 C23 C18 C17 -55.5(7) . . . . ?
C66 C65 C64 C63 0.8(10) . . . . ?
C33 C22 C17 La1 -53.7(4) . . . . ?
C33 C22 C17 N1 -15.4(6) . . . . ?
C33 C22 C17 C18 173.5(4) . . . . ?
C33 C34 C35 C36 -1.2(8) . . . . ?
C34 C33 C38 C37 -1.1(7) . . . . ?
C55 C50 C51 P2 174.8(4) . . . . ?
C55 C50 C51 C52 -2.4(7) . . . . ?
C65 C66 C67 C68 2.9(9) . . . . ?
C65 C66 C69 C70 48.9(8) . . . . ?
C65 C66 C69 C71 -68.3(9) . . . . ?
C65 C66 C69 C72 164.6(8) . . . . ?
C77 C76 C75 C74 0.4(7) . . . . ?
C77 C76 C79 C80 91.4(8) . . . . ?
C77 C76 C79 C81 -26.7(9) . . . . ?
C77 C76 C79 C82 -147.8(9) . . . . ?
C37 C36 C35 C34 0.0(8) . . . . ?
C38 C33 C34 C35 1.7(7) . . . . ?
C38 C37 C36 C39 179.8(5) . . . . ?
C38 C37 C36 C35 0.6(8) . . . . ?
C67 C66 C65 C64 -3.1(9) . . . . ?
C67 C66 C69 C70 -133.6(6) . . . . ?
C67 C66 C69 C71 109.2(8) . . . . ?
C67 C66 C69 C72 -17.9(11) . . . . ?
C69 C66 C65 C64 174.6(6) . . . . ?
C69 C66 C67 C68 -174.8(6) . . . . ?
C20 C21 C22 La1 98.2(6) . . . . ?
C20 C21 C22 C33 -172.3(5) . . . . ?
C20 C21 C22 C17 4.3(8) . . . . ?
C18 C23 C24 C25 -179.8(5) . . . . ?
C18 C23 C28 C27 179.4(5) . . . . ?
C61 C62 C57 La2 -127.4(4) . . . . ?
C61 C62 C57 N2 -164.6(4) . . . . ?
C61 C62 C57 C58 7.0(7) . . . . ?
C61 C62 C73 La2 127.5(4) . . . . ?
C61 C62 C73 C74 -137.4(5) . . . . ?
C61 C62 C73 C78 37.5(7) . . . . ?
C46 P1 C11 C10 -139.5(4) . . . . ?
C46 P1 C11 C12 44.1(5) . . . . ?
C46 P1 C43 C45 -168.8(4) . . . . ?
C46 P1 C43 C44 -42.5(5) . . . . ?
C64 C63 C58 C57 60.5(7) . . . . ?
C64 C63 C58 C59 -121.6(6) . . . . ?
C64 C63 C68 C67 -2.1(8) . . . . ?
C75 C76 C79 C80 -86.6(8) . . . . ?
C75 C76 C79 C81 155.3(8) . . . . ?
C75 C76 C79 C82 34.2(10) . . . . ?
C39 C36 C35 C34 -179.2(5) . . . . ?
C19 C18 C17 La1 -104.2(5) . . . . ?
C19 C18 C17 N1 -170.8(5) . . . . ?
C19 C18 C17 C22 -0.4(7) . . . . ?
C36 C37 C38 C33 0.0(8) . . . . ?
C17 N1 C10 C15 -17.3(7) . . . . ?
C17 N1 C10 C11 164.2(4) . . . . ?
C17 C22 C33 La1 54.3(4) . . . . ?
C17 C22 C33 C34 -44.8(7) . . . . ?
C17 C22 C33 C38 138.9(5) . . . . ?
C17 C18 C19 C20 2.7(8) . . . . ?
C41 C39 C36 C37 -4.4(8) . . . . ?
C41 C39 C36 C35 174.8(6) . . . . ?
C27 C26 C29 C30 -59.3(8) . . . . ?
C27 C26 C29 C31 57.4(8) . . . . ?
C27 C26 C29 C32 -179.4(7) . . . . ?
C79 C76 C75 C74 178.5(5) . . . . ?
C42 C39 C36 C37 116.2(7) . . . . ?
C42 C39 C36 C35 -64.7(7) . . . . ?
C29 C26 C27 C28 -179.4(5) . . . . ?
C43 P1 C11 C10 111.0(4) . . . . ?
C43 P1 C11 C12 -65.4(5) . . . . ?
C43 P1 C46 C47 175.8(4) . . . . ?
C43 P1 C46 C48 -60.0(5) . . . . ?
C40 C39 C36 C37 -123.2(6) . . . . ?
C40 C39 C36 C35 56.0(8) . . . . ?
C56 C53 C54 C55 179.6(6) . . . . ?
C83B P2 C51 C50 -137.5(6) . . . . ?
C83B P2 C51 C52 39.6(7) . . . . ?
C83B P2 C86B C87B -178.9(10) . . . . ?
C83B P2 C86B C88B -54.4(13) . . . . ?
C102 O100 C101 C100 174.1(11) . . . . ?
C101 O100 C102 C103 -76.6(16) . . . . ?
C86B P2 C51 C50 118.4(5) . . . . ?
C86B P2 C51 C52 -64.5(7) . . . . ?
C86B P2 C83B C85B -60.3(11) . . . . ?
C86B P2 C83B C84B 179.2(8) . . . . ?
C86A P2 C51 C50 110.2(10) . . . . ?
C86A P2 C51 C52 -72.7(10) . . . . ?
C83A P2 C51 C50 -115.5(7) . . . . ?
C83A P2 C51 C52 61.6(8) . . . . ?
C83A P2 C86C C87C -169.8(17) . . . . ?
C83A P2 C86C C88C 61(2) . . . . ?
C86C P2 C51 C50 142.8(10) . . . . ?
C86C P2 C51 C52 -40.1(11) . . . . ?
C86C P2 C83A C85A 167.7(19) . . . . ?
C86C P2 C83A C84A 36(2) . . . . ?

