# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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data_BiAMP
_database_code_depnum_ccdc_archive 'CCDC 2328028'
loop_
_audit_author_name
_audit_author_address
'Aaron Tondreau'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2021-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H33 N2 P'
_chemical_formula_sum            'C22 H33 N2 P'
_chemical_formula_weight         356.47
_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                   8.9968(3)
_cell_length_b                   11.2118(4)
_cell_length_c                   11.8000(5)
_cell_angle_alpha                97.9300(10)
_cell_angle_beta                 103.0220(10)
_cell_angle_gamma                108.0500(10)
_cell_volume                     1074.49(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    109.0
_cell_measurement_theta_max      31.37
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.7216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0560 before and 0.0335 after correction.
The Ratio of minimum to maximum transmission is 0.9670.
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    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_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            23544
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.370
_diffrn_reflns_theta_min         2.564
_diffrn_ambient_temperature      109.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6514
_reflns_number_total             6992
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         6992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.061
_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)+(0.0519P)²+0.3658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C14(H14), C17(H17), C22(H22)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C16(H16A,H16B,
 H16C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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
P1 P 0.72466(3) 0.40220(2) 0.35030(2) 0.01470(6) Uani 1 1 d . . . . .
N1 N 0.88096(9) 0.63526(7) 0.50394(7) 0.01703(14) Uani 1 1 d . . . . .
N2 N 0.80942(9) 0.37699(7) 0.57830(7) 0.01628(14) Uani 1 1 d . . . . .
C1 C 1.11161(14) 0.96658(11) 0.87942(9) 0.0293(2) Uani 1 1 d . . . . .
H1A H 1.046718 0.923898 0.928470 0.044 Uiso 1 1 calc GR . . . .
H1B H 1.141833 1.060014 0.904445 0.044 Uiso 1 1 calc GR . . . .
H1C H 1.210546 0.944868 0.889431 0.044 Uiso 1 1 calc GR . . . .
C2 C 1.01265(12) 0.92189(9) 0.74996(9) 0.02170(18) Uani 1 1 d . . . . .
C3 C 0.99447(11) 0.80231(9) 0.68524(8) 0.01855(16) Uani 1 1 d . . . . .
H3 H 1.047837 0.750619 0.721985 0.022 Uiso 1 1 calc R . . . .
C4 C 0.89808(10) 0.75746(8) 0.56628(8) 0.01655(15) Uani 1 1 d . . . . .
C5 C 0.73706(11) 0.56977(9) 0.40132(8) 0.01850(16) Uani 1 1 d . . . . .
H5A H 0.744715 0.615824 0.335854 0.022 Uiso 1 1 calc R . . . .
H5B H 0.637590 0.569483 0.424108 0.022 Uiso 1 1 calc R . . . .
C6 C 0.66511(10) 0.33722(9) 0.47627(8) 0.01758(16) Uani 1 1 d . . . . .
H6A H 0.582595 0.370199 0.497633 0.021 Uiso 1 1 calc R . . . .
H6B H 0.616843 0.242094 0.452778 0.021 Uiso 1 1 calc R . . . .
C7 C 0.79342(11) 0.34111(8) 0.68520(7) 0.01595(15) Uani 1 1 d . . . . .
C8 C 0.64203(11) 0.28389(9) 0.70385(8) 0.01919(16) Uani 1 1 d . . . . .
H8 H 0.545012 0.269106 0.642788 0.023 Uiso 1 1 calc R . . . .
C9 C 0.63178(12) 0.24813(10) 0.81147(8) 0.02281(18) Uani 1 1 d . . . . .
C10 C 0.46725(14) 0.18278(14) 0.82819(10) 0.0351(3) Uani 1 1 d . . . . .
H10A H 0.481531 0.159076 0.905763 0.053 Uiso 1 1 calc GR . . . .
H10B H 0.406925 0.105113 0.764498 0.053 Uiso 1 1 calc GR . . . .
H10C H 0.406191 0.241616 0.825181 0.053 Uiso 1 1 calc GR . . . .
C11 C 0.75534(15) 1.03617(11) 0.51626(12) 0.0320(2) Uani 1 1 d . . . . .
H11A H 0.757085 1.106472 0.576563 0.048 Uiso 1 1 calc GR . . . .
H11B H 0.642093 0.982722 0.473031 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.811939 1.072031 0.460026 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.83977(12) 0.95506(9) 0.57651(10) 0.02320(18) Uani 1 1 d . . . . .
C13 C 0.82262(11) 0.83506(9) 0.51232(9) 0.01933(16) Uani 1 1 d . . . . .
H13 H 0.759000 0.805896 0.431150 0.023 Uiso 1 1 calc R . . . .
C14 C 0.93537(11) 0.36423(9) 0.77708(8) 0.01901(16) Uani 1 1 d . . . . .
H14 H 1.038944 0.404453 0.765689 0.023 Uiso 1 1 calc R . . . .
C15 C 0.92679(12) 0.32925(9) 0.88429(8) 0.02185(18) Uani 1 1 d . . . . .
C16 C 1.08043(14) 0.35314(12) 0.98178(10) 0.0313(2) Uani 1 1 d . . . . .
H16A H 1.124123 0.284856 0.964822 0.047 Uiso 1 1 calc GR . . . .
H16B H 1.055616 0.353512 1.058519 0.047 Uiso 1 1 calc GR . . . .
H16C H 1.161381 0.436579 0.985355 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.77416(13) 0.27082(10) 0.90071(8) 0.02450(19) Uani 1 1 d . . . . .
H17 H 0.767581 0.246270 0.973844 0.029 Uiso 1 1 calc R . . . .
C18 C 0.52669(11) 0.33366(10) 0.22952(8) 0.02082(17) Uani 1 1 d . . . . .
C19 C 0.37843(12) 0.34107(14) 0.26808(10) 0.0343(3) Uani 1 1 d . . . . .
H19A H 0.280570 0.302095 0.199769 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.393556 0.431379 0.297463 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.365879 0.294506 0.331779 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.54653(14) 0.40518(12) 0.12888(9) 0.0291(2) Uani 1 1 d . . . . .
H20A H 0.452152 0.361969 0.058590 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.646131 0.405100 0.108304 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.553973 0.494131 0.155463 0.044 Uiso 1 1 calc GR . . . .
C21 C 0.50197(16) 0.19160(11) 0.18312(10) 0.0356(3) Uani 1 1 d . . . . .
H21A H 0.486418 0.144510 0.246120 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.598196 0.186301 0.160079 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.405560 0.153571 0.113622 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.93401(13) 0.99738(9) 0.69505(10) 0.02531(19) Uani 1 1 d . . . . .
H22 H 0.945084 1.078691 0.739287 0.030 Uiso 1 1 calc R . . . .
H1 H 0.8914(17) 0.5861(14) 0.5510(13) 0.025(3) Uiso 1 1 d . . . . .
H2 H 0.8922(18) 0.3681(14) 0.5616(13) 0.026(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C5 1.8526(9) . ?
P1 C6 1.8556(9) . ?
P1 C18 1.8708(9) . ?
N1 C4 1.4079(11) . ?
N1 C5 1.4631(11) . ?
N1 H1 0.845(15) . ?
N2 C6 1.4569(11) . ?
N2 C7 1.3999(11) . ?
N2 H2 0.843(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.5089(15) . ?
C2 C3 1.3902(13) . ?
C2 C22 1.3974(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.4006(12) . ?
C4 C13 1.3956(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.3956(12) . ?
C7 C14 1.4025(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.3972(13) . ?
C9 C10 1.5054(15) . ?
C9 C17 1.3895(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.5074(14) . ?
C12 C13 1.3947(13) . ?
C12 C22 1.3906(15) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.3864(13) . ?
C15 C16 1.5083(14) . ?
C15 C17 1.3963(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C18 C19 1.5247(14) . ?
C18 C20 1.5345(14) . ?
C18 C21 1.5399(16) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 P1 C6 98.13(4) . . ?
C5 P1 C18 102.10(4) . . ?
C6 P1 C18 101.56(4) . . ?
C4 N1 C5 117.51(7) . . ?
C4 N1 H1 111.2(10) . . ?
C5 N1 H1 110.7(10) . . ?
C6 N2 H2 114.4(10) . . ?
C7 N2 C6 119.15(7) . . ?
C7 N2 H2 111.8(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 119.85(9) . . ?
C3 C2 C22 119.33(9) . . ?
C22 C2 C1 120.79(9) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.52(9) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 N1 118.94(8) . . ?
C13 C4 N1 121.71(8) . . ?
C13 C4 C3 119.35(8) . . ?
P1 C5 H5A 109.8 . . ?
P1 C5 H5B 109.8 . . ?
N1 C5 P1 109.23(6) . . ?
N1 C5 H5A 109.8 . . ?
N1 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
P1 C6 H6A 109.9 . . ?
P1 C6 H6B 109.9 . . ?
N2 C6 P1 108.91(6) . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 C14 118.52(8) . . ?
C8 C7 N2 122.56(8) . . ?
C8 C7 C14 118.91(8) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.64(8) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 119.72(9) . . ?
C17 C9 C8 119.38(9) . . ?
C17 C9 C10 120.88(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C13 C12 C11 119.40(10) . . ?
C22 C12 C11 121.27(9) . . ?
C22 C12 C13 119.33(9) . . ?
C4 C13 H13 119.7 . . ?
C12 C13 C4 120.58(9) . . ?
C12 C13 H13 119.7 . . ?
C7 C14 H14 119.5 . . ?
C15 C14 C7 120.98(9) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 120.44(9) . . ?
C14 C15 C17 119.23(9) . . ?
C17 C15 C16 120.33(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 C15 120.85(9) . . ?
C9 C17 H17 119.6 . . ?
C15 C17 H17 119.6 . . ?
C19 C18 P1 115.11(7) . . ?
C19 C18 C20 109.92(9) . . ?
C19 C18 C21 109.22(10) . . ?
C20 C18 P1 107.35(7) . . ?
C20 C18 C21 108.79(9) . . ?
C21 C18 P1 106.25(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22 119.6 . . ?
C12 C22 C2 120.87(9) . . ?
C12 C22 H22 119.6 . . ?

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
N1 C4 C13 C12 179.16(8) . . . . ?
N2 C7 C8 C9 179.19(9) . . . . ?
N2 C7 C14 C15 -179.21(8) . . . . ?
C1 C2 C3 C4 177.64(9) . . . . ?
C1 C2 C22 C12 -178.55(9) . . . . ?
C2 C3 C4 N1 -179.28(8) . . . . ?
C2 C3 C4 C13 1.20(13) . . . . ?
C3 C2 C22 C12 -0.76(15) . . . . ?
C3 C4 C13 C12 -1.34(13) . . . . ?
C4 N1 C5 P1 -170.83(6) . . . . ?
C5 P1 C6 N2 -78.49(6) . . . . ?
C5 P1 C18 C19 -57.31(9) . . . . ?
C5 P1 C18 C20 65.40(8) . . . . ?
C5 P1 C18 C21 -178.33(7) . . . . ?
C5 N1 C4 C3 156.84(8) . . . . ?
C5 N1 C4 C13 -23.65(12) . . . . ?
C6 P1 C5 N1 71.72(7) . . . . ?
C6 P1 C18 C19 43.72(9) . . . . ?
C6 P1 C18 C20 166.44(7) . . . . ?
C6 P1 C18 C21 -77.29(8) . . . . ?
C6 N2 C7 C8 -9.04(13) . . . . ?
C6 N2 C7 C14 171.23(8) . . . . ?
C7 N2 C6 P1 178.72(6) . . . . ?
C7 C8 C9 C10 -178.09(10) . . . . ?
C7 C8 C9 C17 0.43(15) . . . . ?
C7 C14 C15 C16 179.22(9) . . . . ?
C7 C14 C15 C17 -0.36(14) . . . . ?
C8 C7 C14 C15 1.05(14) . . . . ?
C8 C9 C17 C15 0.28(16) . . . . ?
C10 C9 C17 C15 178.78(10) . . . . ?
C11 C12 C13 C4 -179.34(9) . . . . ?
C11 C12 C22 C2 -179.61(10) . . . . ?
C13 C12 C22 C2 0.63(15) . . . . ?
C14 C7 C8 C9 -1.09(14) . . . . ?
C14 C15 C17 C9 -0.31(15) . . . . ?
C16 C15 C17 C9 -179.89(10) . . . . ?
C18 P1 C5 N1 175.47(6) . . . . ?
C18 P1 C6 N2 177.31(6) . . . . ?
C22 C2 C3 C4 -0.16(14) . . . . ?
C22 C12 C13 C4 0.43(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pch2narch2
_database_code_depnum_ccdc_archive 'CCDC 2328029'
loop_
_audit_author_name
_audit_author_address
'Aaron Tondreau'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H33 N2 P'
_chemical_formula_sum            'C23 H33 N2 P'
_chemical_formula_weight         368.48
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -z-1/2'

_cell_length_a                   9.9418(8)
_cell_length_b                   16.3863(10)
_cell_length_c                   13.0368(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2123.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4181
_cell_measurement_temperature    108.0
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.8680.
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    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11477
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.020
_diffrn_reflns_theta_min         2.486
_diffrn_ambient_temperature      108.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2257
_reflns_number_total             2630
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.080
_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)+(0.0446P)²+1.9138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1209
_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. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H3C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C7(H7), C9(H9)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C4(H4A,H4B,H4C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.26351(6) 0.750000 0.53386(5) 0.01380(16) Uani 1 2 d S T P . .
N1 N 0.11668(15) 0.67571(8) 0.68578(10) 0.0161(3) Uani 1 1 d . . . . .
C5 C 0.0411(2) 0.750000 0.70723(18) 0.0160(5) Uani 1 2 d S T P . .
H5A H -0.041975 0.750001 0.665369 0.019 Uiso 1 2 calc RS T P . .
H5B H 0.014142 0.749999 0.780333 0.019 Uiso 1 2 calc RS T P . .
C6 C 0.19614(17) 0.63779(9) 0.76035(13) 0.0154(3) Uani 1 1 d . . . . .
C11 C 0.30450(17) 0.58716(10) 0.73368(13) 0.0170(3) Uani 1 1 d . . . . .
H11 H 0.331461 0.583600 0.663918 0.020 Uiso 1 1 calc R . . . .
C2 C 0.2412(3) 0.750000 0.39071(18) 0.0178(5) Uani 1 2 d S T P . .
C1 C 0.14649(18) 0.66708(10) 0.57696(12) 0.0165(3) Uani 1 1 d . . . . .
H1A H 0.061938 0.669923 0.537008 0.020 Uiso 1 1 calc R . . . .
H1B H 0.188368 0.613208 0.564258 0.020 Uiso 1 1 calc R . . . .
C7 C 0.16305(19) 0.64448(11) 0.86488(13) 0.0208(4) Uani 1 1 d . . . . .
H7 H 0.090623 0.678756 0.884966 0.025 Uiso 1 1 calc R . . . .
C10 C 0.37340(17) 0.54196(10) 0.80760(13) 0.0184(4) Uani 1 1 d . . . . .
C9 C 0.3382(2) 0.54994(11) 0.91044(14) 0.0222(4) Uani 1 1 d . . . . .
H9 H 0.385296 0.519728 0.961201 0.027 Uiso 1 1 calc R . . . .
C3 C 0.0960(3) 0.750000 0.35195(19) 0.0217(5) Uani 1 2 d S T P . .
H3A H 0.095674 0.753090 0.276883 0.032 Uiso 0.5 1 calc GR . . A -1
H3B H 0.048224 0.797213 0.380245 0.032 Uiso 0.5 1 calc GR . . A -1
H3C H 0.051139 0.699697 0.373895 0.032 Uiso 0.5 1 calc GR . . A -1
C8 C 0.2342(2) 0.60198(12) 0.93923(14) 0.0243(4) Uani 1 1 d . . . . .
C12 C 0.48315(19) 0.48381(11) 0.77575(15) 0.0233(4) Uani 1 1 d . . . . .
H12A H 0.444831 0.429369 0.765034 0.035 Uiso 1 1 calc GR . . . .
H12B H 0.551718 0.481225 0.829659 0.035 Uiso 1 1 calc GR . . . .
H12C H 0.524288 0.503011 0.711840 0.035 Uiso 1 1 calc GR . . . .
C4 C 0.3136(2) 0.82642(12) 0.35047(14) 0.0254(4) Uani 1 1 d . . . . .
H4A H 0.269746 0.875324 0.377951 0.038 Uiso 1 1 calc GR . . . .
H4B H 0.309307 0.827343 0.275377 0.038 Uiso 1 1 calc GR . . . .
H4C H 0.407841 0.825335 0.372414 0.038 Uiso 1 1 calc GR . . . .
C13 C 0.1972(3) 0.61226(17) 1.05106(16) 0.0476(7) Uani 1 1 d . . . . .
H13A H 0.205456 0.669857 1.070297 0.071 Uiso 1 1 calc GR . . . .
H13B H 0.257864 0.579382 1.093517 0.071 Uiso 1 1 calc GR . . . .
H13C H 0.104284 0.594196 1.061813 0.071 Uiso 1 1 calc GR . . . .


_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 C2 1.879(2) . ?
P1 C1 1.8748(17) 7_575 ?
P1 C1 1.8749(17) . ?
N1 C5 1.4576(19) . ?
N1 C6 1.398(2) . ?
N1 C1 1.456(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.403(2) . ?
C6 C7 1.406(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.395(2) . ?
C2 C3 1.529(3) . ?
C2 C4 1.537(2) . ?
C2 C4 1.537(2) 7_575 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.387(2) . ?
C10 C9 1.392(2) . ?
C10 C12 1.507(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.392(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 C13 1.513(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
C1 P1 C2 102.97(8) 7_575 . ?
C1 P1 C2 102.97(8) . . ?
C1 P1 C1 92.88(11) 7_575 . ?
C6 N1 C5 121.93(15) . . ?
C6 N1 C1 121.28(14) . . ?
C1 N1 C5 111.90(15) . . ?
N1 C5 N1 113.26(19) 7_575 . ?
N1 C5 H5A 108.9 7_575 . ?
N1 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 7_575 . ?
N1 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N1 C6 C11 121.61(15) . . ?
N1 C6 C7 120.46(15) . . ?
C11 C6 C7 117.76(16) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.31(16) . . ?
C10 C11 H11 119.3 . . ?
C3 C2 P1 116.07(17) . . ?
C3 C2 C4 109.22(13) . . ?
C3 C2 C4 109.22(14) . 7_575 ?
C4 C2 P1 106.48(12) . . ?
C4 C2 P1 106.48(12) 7_575 . ?
C4 C2 C4 109.2(2) 7_575 . ?
P1 C1 H1A 109.6 . . ?
P1 C1 H1B 109.6 . . ?
N1 C1 P1 110.36(11) . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.24(17) . . ?
C8 C7 H7 119.4 . . ?
C11 C10 C12 120.06(16) . . ?
C9 C10 C11 119.46(16) . . ?
C9 C10 C12 120.47(16) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.28(17) . . ?
C8 C9 H9 119.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 C8 C9 119.86(17) . . ?
C7 C8 C13 119.56(18) . . ?
C9 C8 C13 120.58(17) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2secyi_a
_database_code_depnum_ccdc_archive 'CCDC 2328030'
loop_
_audit_author_name
_audit_author_address
'Aaron Tondreau'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H55 I N2 O3 P Y'
_chemical_formula_sum            'C34 H55 I N2 O3 P Y'
_chemical_formula_weight         786.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Y Y -2.7962 3.5667 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.453(9)
_cell_length_b                   14.372(15)
_cell_length_c                   19.53(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3776(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.552
_cell_measurement_theta_min      2.563
_shelx_estimated_absorpt_T_max   0.616
_shelx_estimated_absorpt_T_min   0.491
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.6833.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.429
_diffrn_reflns_theta_min         2.321
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                8389
_reflns_number_total             9281
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.802
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.426(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         9281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.052
_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)+(0.0342P)²+1.3984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.574(6)
 0.426(6)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C1(H1A,H1B), C2(H2A,H2B), C26(H26A,H26B), C34(H34A,H34B),
 C28(H28A,H28B), C30(H30A,H30B), C23(H23A,H23B), C29(H29A,H29B), C33(H33A,H33B),
  C31(H31A,H31B), C25(H25A,H25B), C24(H24A,H24B), C32(H32A,H32B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C18(H18), C10(H10), C8(H8), C20(H20)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C13(H13A,H13B,
 H13C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.54155(2) 0.62902(2) 0.49122(2) 0.02581(9) Uani 1 1 d . . . . .
Y002 Y 0.34689(3) 0.57124(3) 0.41559(2) 0.01343(9) Uani 1 1 d . . . . .
P1 P 0.14085(9) 0.58639(8) 0.34266(6) 0.0169(2) Uani 1 1 d . . . . .
O1 O 0.2755(3) 0.5987(2) 0.52956(17) 0.0215(7) Uani 1 1 d . . . . .
O2 O 0.3220(2) 0.7384(2) 0.41815(18) 0.0192(7) Uani 1 1 d . . . . .
O3 O 0.4508(2) 0.4452(2) 0.37919(17) 0.0186(7) Uani 1 1 d . . . . .
N1 N 0.2345(3) 0.4510(3) 0.4136(2) 0.0158(8) Uani 1 1 d . . . . .
N2 N 0.3277(3) 0.5968(3) 0.2985(2) 0.0150(8) Uani 1 1 d . . . . .
C12 C 0.3089(3) 0.3503(3) 0.5001(2) 0.0184(9) Uani 1 1 d . . . . .
H12 H 0.345401 0.402385 0.516467 0.022 Uiso 1 1 calc R . . . .
C17 C 0.4757(3) 0.6243(3) 0.1337(2) 0.0172(9) Uani 1 1 d . . . . .
C27 C 0.3313(4) 0.8009(3) 0.4783(3) 0.0246(11) Uani 1 1 d . . . . .
H27A H 0.384395 0.779160 0.509507 0.030 Uiso 1 1 calc R . . . .
H27B H 0.267919 0.804265 0.503915 0.030 Uiso 1 1 calc R . . . .
C1 C 0.1546(3) 0.4600(3) 0.3616(2) 0.0187(9) Uani 1 1 d . . . . .
H1A H 0.091445 0.434456 0.379579 0.022 Uiso 1 1 calc R . . . .
H1B H 0.172604 0.425552 0.319527 0.022 Uiso 1 1 calc R . . . .
C22 C 0.4604(4) 0.6329(4) 0.0564(2) 0.0252(10) Uani 1 1 d . . . . .
H22A H 0.448287 0.571081 0.036859 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.519969 0.659926 0.035468 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.403092 0.673116 0.047229 0.038 Uiso 1 1 calc GR . . . .
C2 C 0.2274(3) 0.5984(3) 0.2680(2) 0.0185(10) Uani 1 1 d . . . . .
H2A H 0.218669 0.546198 0.235448 0.022 Uiso 1 1 calc R . . . .
H2B H 0.215548 0.657716 0.243461 0.022 Uiso 1 1 calc R . . . .
C26 C 0.1689(4) 0.6159(4) 0.5354(3) 0.0270(11) Uani 1 1 d . . . . .
H26A H 0.130780 0.560886 0.519921 0.032 Uiso 1 1 calc R . . . .
H26B H 0.149413 0.670068 0.507108 0.032 Uiso 1 1 calc R . . . .
C15 C 0.4051(3) 0.6092(3) 0.2514(2) 0.0150(9) Uani 1 1 d . . . . .
C16 C 0.3938(3) 0.6150(3) 0.1785(2) 0.0170(9) Uani 1 1 d . . . . .
H16 H 0.328758 0.612507 0.159582 0.020 Uiso 1 1 calc R . . . .
C18 C 0.5712(3) 0.6278(3) 0.1611(2) 0.0194(9) Uani 1 1 d . . . . .
H18 H 0.626879 0.633085 0.131477 0.023 Uiso 1 1 calc R . . . .
C34 C 0.4186(3) 0.3873(3) 0.3207(3) 0.0202(10) Uani 1 1 d . . . . .
H34A H 0.370217 0.421435 0.291992 0.024 Uiso 1 1 calc R . . . .
H34B H 0.387252 0.329099 0.337103 0.024 Uiso 1 1 calc R . . . .
C14 C 0.1499(4) 0.1128(3) 0.4217(3) 0.0275(11) Uani 1 1 d . . . . .
H14A H 0.176268 0.055678 0.442234 0.041 Uiso 1 1 calc GR . . . .
H14B H 0.158624 0.110310 0.371875 0.041 Uiso 1 1 calc GR . . . .
H14C H 0.079000 0.118388 0.432461 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.2055(3) 0.1966(3) 0.4503(3) 0.0201(10) Uani 1 1 d . . . . .
C28 C 0.3576(4) 0.8949(4) 0.4472(3) 0.0341(13) Uani 1 1 d . . . . .
H28A H 0.429773 0.899764 0.438147 0.041 Uiso 1 1 calc R . . . .
H28B H 0.337052 0.946551 0.477623 0.041 Uiso 1 1 calc R . . . .
C7 C 0.2451(3) 0.3622(3) 0.4418(2) 0.0168(9) Uani 1 1 d . . . . .
C21 C 0.6895(3) 0.6285(4) 0.2638(3) 0.0253(10) Uani 1 1 d . . . . .
H21A H 0.728998 0.575977 0.246944 0.038 Uiso 1 1 calc GR . . . .
H21B H 0.685406 0.625610 0.313868 0.038 Uiso 1 1 calc GR . . . .
H21C H 0.721145 0.687005 0.250093 0.038 Uiso 1 1 calc GR . . . .
C30 C 0.3014(5) 0.7951(4) 0.3567(3) 0.0338(14) Uani 1 1 d . . . . .
H30A H 0.237255 0.776477 0.335955 0.041 Uiso 1 1 calc R . . . .
H30B H 0.354598 0.786516 0.322268 0.041 Uiso 1 1 calc R . . . .
C10 C 0.2662(3) 0.1876(3) 0.5080(3) 0.0215(10) Uani 1 1 d . . . . .
H10 H 0.271959 0.129094 0.530342 0.026 Uiso 1 1 calc R . . . .
C11 C 0.3192(3) 0.2656(3) 0.5333(2) 0.0197(10) Uani 1 1 d . . . . .
C8 C 0.1949(3) 0.2824(3) 0.4177(3) 0.0177(9) Uani 1 1 d . . . . .
H8 H 0.153111 0.287127 0.378607 0.021 Uiso 1 1 calc R . . . .
C20 C 0.5035(3) 0.6152(3) 0.2778(2) 0.0178(10) Uani 1 1 d . . . . .
H20 H 0.513755 0.613509 0.325953 0.021 Uiso 1 1 calc R . . . .
C19 C 0.5859(3) 0.6236(3) 0.2337(2) 0.0187(9) Uani 1 1 d . . . . .
C3 C 0.0118(4) 0.5964(4) 0.3060(3) 0.0267(12) Uani 1 1 d . . . . .
C23 C 0.3132(4) 0.5847(4) 0.5996(3) 0.0324(13) Uani 1 1 d . . . . .
H23A H 0.384494 0.601456 0.602476 0.039 Uiso 1 1 calc R . . . .
H23B H 0.305047 0.519100 0.613903 0.039 Uiso 1 1 calc R . . . .
C29 C 0.2972(4) 0.8954(4) 0.3797(3) 0.0288(12) Uani 1 1 d . . . . .
H29A H 0.227822 0.915457 0.387727 0.035 Uiso 1 1 calc R . . . .
H29B H 0.328066 0.937022 0.345327 0.035 Uiso 1 1 calc R . . . .
C13 C 0.3856(4) 0.2556(4) 0.5970(3) 0.0270(11) Uani 1 1 d . . . . .
H13A H 0.449639 0.228649 0.583772 0.041 Uiso 1 1 calc GR . . . .
H13B H 0.352935 0.214891 0.630403 0.041 Uiso 1 1 calc GR . . . .
H13C H 0.396465 0.317041 0.617563 0.041 Uiso 1 1 calc GR . . . .
C33 C 0.5128(4) 0.3660(4) 0.2802(3) 0.0265(11) Uani 1 1 d . . . . .
H33A H 0.521147 0.410248 0.241822 0.032 Uiso 1 1 calc R . . . .
H33B H 0.511209 0.301820 0.261785 0.032 Uiso 1 1 calc R . . . .
C31 C 0.5431(4) 0.4016(4) 0.4010(3) 0.0298(12) Uani 1 1 d . . . . .
H31A H 0.529674 0.344816 0.428178 0.036 Uiso 1 1 calc R . . . .
H31B H 0.583308 0.445042 0.428987 0.036 Uiso 1 1 calc R . . . .
C25 C 0.1484(4) 0.6358(4) 0.6130(3) 0.0329(12) Uani 1 1 d . . . . .
H25A H 0.108039 0.692832 0.618806 0.039 Uiso 1 1 calc R . . . .
H25B H 0.113318 0.582914 0.634713 0.039 Uiso 1 1 calc R . . . .
C24 C 0.2514(5) 0.6483(4) 0.6437(3) 0.0376(14) Uani 1 1 d . . . . .
H24A H 0.274024 0.713690 0.640131 0.045 Uiso 1 1 calc R . . . .
H24B H 0.253012 0.628835 0.692337 0.045 Uiso 1 1 calc R . . . .
C6 C -0.0021(4) 0.6974(5) 0.2814(3) 0.0376(15) Uani 1 1 d . . . . .
H6A H 0.009286 0.740163 0.319653 0.056 Uiso 1 1 calc GR . . . .
H6B H -0.069882 0.705559 0.264047 0.056 Uiso 1 1 calc GR . . . .
H6C H 0.045569 0.710746 0.244679 0.056 Uiso 1 1 calc GR . . . .
C32 C 0.5971(4) 0.3773(4) 0.3335(3) 0.0311(12) Uani 1 1 d . . . . .
H32A H 0.635352 0.318843 0.338306 0.037 Uiso 1 1 calc R . . . .
H32B H 0.643030 0.427876 0.319970 0.037 Uiso 1 1 calc R . . . .
C5 C -0.0603(4) 0.5778(5) 0.3660(3) 0.0366(14) Uani 1 1 d . . . . .
H5A H -0.053306 0.513136 0.381244 0.055 Uiso 1 1 calc GR . . . .
H5B H -0.128808 0.588634 0.350864 0.055 Uiso 1 1 calc GR . . . .
H5C H -0.044691 0.619773 0.404079 0.055 Uiso 1 1 calc GR . . . .
C4 C -0.0081(4) 0.5270(5) 0.2467(3) 0.0362(14) Uani 1 1 d . . . . .
H4A H 0.035222 0.542021 0.207881 0.054 Uiso 1 1 calc GR . . . .
H4B H -0.077750 0.531746 0.232400 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.005639 0.463530 0.262314 0.054 Uiso 1 1 calc GR . . . .


_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
I1 Y002 3.1192(18) . ?
Y002 P1 3.124(2) . ?
Y002 O1 2.456(4) . ?
Y002 O2 2.427(4) . ?
Y002 O3 2.395(4) . ?
Y002 N1 2.296(4) . ?
Y002 N2 2.330(5) . ?
P1 C1 1.863(5) . ?
P1 C2 1.874(5) . ?
P1 C3 1.883(5) . ?
O1 C26 1.459(6) . ?
O1 C23 1.472(6) . ?
O2 C27 1.483(6) . ?
O2 C30 1.477(7) . ?
O3 C34 1.477(6) . ?
O3 C31 1.455(6) . ?
N1 C1 1.485(6) . ?
N1 C7 1.397(6) . ?
N2 C2 1.476(6) . ?
N2 C15 1.402(6) . ?
C12 H12 0.9500 . ?
C12 C7 1.436(7) . ?
C12 C11 1.386(7) . ?
C17 C22 1.529(7) . ?
C17 C16 1.413(6) . ?
C17 C18 1.392(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.523(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.567(7) . ?
C15 C16 1.434(7) . ?
C15 C20 1.424(6) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.434(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.525(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C9 1.526(7) . ?
C9 C10 1.398(7) . ?
C9 C8 1.394(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.549(8) . ?
C7 C8 1.413(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C19 1.514(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.510(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.418(7) . ?
C11 C13 1.539(7) . ?
C8 H8 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.409(7) . ?
C3 C6 1.540(8) . ?
C3 C5 1.546(7) . ?
C3 C4 1.552(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.507(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.548(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.545(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.520(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 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
I1 Y002 P1 160.44(4) . . ?
O1 Y002 I1 81.75(10) . . ?
O1 Y002 P1 93.15(11) . . ?
O2 Y002 I1 80.93(8) . . ?
O2 Y002 P1 79.51(8) . . ?
O2 Y002 O1 76.60(12) . . ?
O3 Y002 I1 81.48(9) . . ?
O3 Y002 P1 115.79(9) . . ?
O3 Y002 O1 128.22(11) . . ?
O3 Y002 O2 146.63(12) . . ?
N1 Y002 I1 139.56(10) . . ?
N1 Y002 P1 57.36(10) . . ?
N1 Y002 O1 83.04(13) . . ?
N1 Y002 O2 130.90(13) . . ?
N1 Y002 O3 79.06(14) . . ?
N1 Y002 N2 91.67(14) . . ?
N2 Y002 I1 121.05(10) . . ?
N2 Y002 P1 56.16(9) . . ?
N2 Y002 O1 145.12(13) . . ?
N2 Y002 O2 81.29(13) . . ?
N2 Y002 O3 83.85(13) . . ?
C1 P1 Y002 75.71(15) . . ?
C1 P1 C2 100.5(2) . . ?
C1 P1 C3 104.0(2) . . ?
C2 P1 Y002 79.07(17) . . ?
C2 P1 C3 105.6(2) . . ?
C3 P1 Y002 175.21(17) . . ?
C26 O1 Y002 118.8(3) . . ?
C26 O1 C23 106.8(4) . . ?
C23 O1 Y002 133.2(3) . . ?
C27 O2 Y002 127.1(3) . . ?
C30 O2 Y002 123.7(3) . . ?
C30 O2 C27 109.0(4) . . ?
C34 O3 Y002 119.0(3) . . ?
C31 O3 Y002 137.4(3) . . ?
C31 O3 C34 103.5(3) . . ?
C1 N1 Y002 115.0(3) . . ?
C7 N1 Y002 127.9(3) . . ?
C7 N1 C1 115.0(4) . . ?
C2 N2 Y002 120.1(3) . . ?
C15 N2 Y002 125.6(3) . . ?
C15 N2 C2 114.3(4) . . ?
C7 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C7 122.3(4) . . ?
C16 C17 C22 120.9(4) . . ?
C18 C17 C22 120.0(4) . . ?
C18 C17 C16 119.0(4) . . ?
O2 C27 H27A 111.0 . . ?
O2 C27 H27B 111.0 . . ?
O2 C27 C28 103.9(4) . . ?
H27A C27 H27B 109.0 . . ?
C28 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
P1 C1 H1A 110.3 . . ?
P1 C1 H1B 110.3 . . ?
N1 C1 P1 107.0(3) . . ?
N1 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C2 H2A 110.8 . . ?
P1 C2 H2B 110.8 . . ?
N2 C2 P1 104.5(3) . . ?
N2 C2 H2A 110.8 . . ?
N2 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
O1 C26 H26A 110.5 . . ?
O1 C26 H26B 110.5 . . ?
O1 C26 C25 106.2(4) . . ?
H26A C26 H26B 108.7 . . ?
C25 C26 H26A 110.5 . . ?
C25 C26 H26B 110.5 . . ?
N2 C15 C16 125.5(4) . . ?
N2 C15 C20 117.4(4) . . ?
C20 C15 C16 117.1(4) . . ?
C17 C16 C15 122.5(4) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
O3 C34 H34A 110.6 . . ?
O3 C34 H34B 110.6 . . ?
O3 C34 C33 105.7(4) . . ?
H34A C34 H34B 108.7 . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
C10 C9 C14 120.6(4) . . ?
C8 C9 C14 118.7(5) . . ?
C8 C9 C10 120.7(4) . . ?
C27 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
C27 C28 C29 102.8(4) . . ?
H28A C28 H28B 109.1 . . ?
C29 C28 H28A 111.2 . . ?
C29 C28 H28B 111.2 . . ?
N1 C7 C12 118.8(4) . . ?
N1 C7 C8 124.2(4) . . ?
C8 C7 C12 117.0(4) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
O2 C30 H30A 110.3 . . ?
O2 C30 H30B 110.3 . . ?
O2 C30 C29 107.0(5) . . ?
H30A C30 H30B 108.6 . . ?
C29 C30 H30A 110.3 . . ?
C29 C30 H30B 110.3 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 C13 121.2(5) . . ?
C10 C11 C13 120.0(4) . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.0(4) . . ?
C19 C20 H20 119.5 . . ?
C18 C19 C21 120.6(4) . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 C21 119.4(4) . . ?
C6 C3 P1 107.6(4) . . ?
C6 C3 C5 108.9(5) . . ?
C6 C3 C4 110.6(5) . . ?
C5 C3 P1 106.1(4) . . ?
C5 C3 C4 110.3(5) . . ?
C4 C3 P1 113.2(4) . . ?
O1 C23 H23A 110.8 . . ?
O1 C23 H23B 110.8 . . ?
O1 C23 C24 105.0(4) . . ?
H23A C23 H23B 108.8 . . ?
C24 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C28 C29 H29A 111.1 . . ?
C28 C29 H29B 111.1 . . ?
C30 C29 C28 103.3(4) . . ?
C30 C29 H29A 111.1 . . ?
C30 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C34 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
C34 C33 C32 103.8(4) . . ?
H33A C33 H33B 109.0 . . ?
C32 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
O3 C31 H31A 110.9 . . ?
O3 C31 H31B 110.9 . . ?
O3 C31 C32 104.4(4) . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
C26 C25 H25A 110.9 . . ?
C26 C25 H25B 110.9 . . ?
H25A C25 H25B 109.0 . . ?
C24 C25 C26 104.1(4) . . ?
C24 C25 H25A 110.9 . . ?
C24 C25 H25B 110.9 . . ?
C23 C24 C25 101.9(5) . . ?
C23 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
C25 C24 H24A 111.4 . . ?
C25 C24 H24B 111.4 . . ?
H24A C24 H24B 109.3 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C33 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
C31 C32 C33 104.7(4) . . ?
C31 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.574(6)
2 0.426(6)
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2ndintlui
_database_code_depnum_ccdc_archive 'CCDC 2328032'
loop_
_audit_author_name
_audit_author_address
'Aaron Tondreau'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H55 I Lu N2 O3 P'
_chemical_formula_sum            'C34 H55 I Lu N2 O3 P'
_chemical_formula_weight         872.64
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.4115(9)
_cell_length_b                   14.1878(10)
_cell_length_c                   19.0912(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3632.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.501
_exptl_absorpt_coefficient_mu    3.645
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0661 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.8078.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35210
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_min         3.063
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                8672
_reflns_number_total             9000
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.290(6)
_refine_ls_extinction_coef       0.00021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         9000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0215
_refine_ls_restrained_S_all      1.126
_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)+4.4545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0447
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.710(6)
 0.290(6)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C29(H29A,H29B), C32(H32A,H32B), C28(H28A,H28B),
 C30(H30A,H30B), C25(H25A,H25B), C24(H24A,H24B), C31(H31A,H31B), C27(H27A,H27B),
  C21(H21A,H21B), C26(H26A,H26B), C23(H23A,H23B), C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C12(H12), C8(H8), C16(H16), C18(H18), C10(H10)
3.c Idealised Me refined as rotating group:
 C00M(H00A,H00B,H00C), C14(H14A,H14B,H14C), C6(H6A,H6B,H6C), C13(H13A,H13B,
 H13C), C4(H4A,H4B,H4C), C012(H01A,H01B,H01C), C5(H5A,H5B,H5C)
;
_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
Lu1 Lu 0.34610(2) 0.57185(2) 0.41596(2) 0.01144(4) Uani 1 1 d . . . . .
I1 I 0.53586(2) 0.63042(2) 0.49201(2) 0.02329(8) Uani 1 1 d . . . . .
P1 P 0.14202(9) 0.58969(8) 0.34356(6) 0.0159(2) Uani 1 1 d . . . . .
O1 O 0.4491(2) 0.4485(2) 0.38049(16) 0.0156(7) Uani 1 1 d . . . . .
O2 O 0.2742(3) 0.5969(2) 0.52821(17) 0.0194(7) Uani 1 1 d . . . . .
N2 N 0.3295(3) 0.5991(3) 0.30102(19) 0.0136(8) Uani 1 1 d . . . . .
O3 O 0.3214(2) 0.7374(2) 0.42021(18) 0.0173(6) Uani 1 1 d . . . . .
N1 N 0.2360(3) 0.4529(2) 0.4129(2) 0.0140(7) Uani 1 1 d . . . . .
C20 C 0.5061(3) 0.6171(3) 0.2798(2) 0.0150(9) Uani 1 1 d . . . . .
H20 H 0.516928 0.615044 0.328908 0.018 Uiso 1 1 calc R . . . .
C1 C 0.1546(4) 0.4629(3) 0.3623(2) 0.0176(8) Uani 1 1 d . . . . .
H1A H 0.091714 0.437760 0.382084 0.021 Uiso 1 1 calc R . . . .
H1B H 0.170091 0.427778 0.318799 0.021 Uiso 1 1 calc R . . . .
C2 C 0.2297(3) 0.6012(3) 0.2699(2) 0.0161(9) Uani 1 1 d . . . . .
H2A H 0.221192 0.548469 0.236455 0.019 Uiso 1 1 calc R . . . .
H2B H 0.218634 0.661321 0.244701 0.019 Uiso 1 1 calc R . . . .
C29 C 0.4171(4) 0.3890(3) 0.3216(3) 0.0182(10) Uani 1 1 d . . . . .
H29A H 0.368361 0.422733 0.291784 0.022 Uiso 1 1 calc R . . . .
H29B H 0.386248 0.329981 0.338737 0.022 Uiso 1 1 calc R . . . .
C32 C 0.5420(4) 0.4049(4) 0.4024(3) 0.0273(12) Uani 1 1 d . . . . .
H32A H 0.529007 0.347547 0.430503 0.033 Uiso 1 1 calc R . . . .
H32B H 0.582269 0.449291 0.430766 0.033 Uiso 1 1 calc R . . . .
C28 C 0.3092(6) 0.7958(4) 0.3586(3) 0.0364(16) Uani 1 1 d . . . . .
H28A H 0.248859 0.776631 0.332394 0.044 Uiso 1 1 calc R . . . .
H28B H 0.367745 0.789156 0.327393 0.044 Uiso 1 1 calc R . . . .
C19 C 0.5866(3) 0.6255(3) 0.2358(2) 0.0161(9) Uani 1 1 d . . . . .
C30 C 0.5114(4) 0.3682(4) 0.2811(3) 0.0239(11) Uani 1 1 d . . . . .
H30A H 0.519462 0.412799 0.241655 0.029 Uiso 1 1 calc R . . . .
H30B H 0.510428 0.303113 0.262431 0.029 Uiso 1 1 calc R . . . .
C12 C 0.3100(3) 0.3512(3) 0.4991(2) 0.0156(9) Uani 1 1 d . . . . .
H12 H 0.347918 0.403293 0.515423 0.019 Uiso 1 1 calc R . . . .
C15 C 0.4072(3) 0.6113(3) 0.2539(2) 0.0133(9) Uani 1 1 d . . . . .
C7 C 0.2461(3) 0.3643(3) 0.4415(2) 0.0142(9) Uani 1 1 d . . . . .
C3 C 0.0143(4) 0.6001(4) 0.3054(3) 0.0268(12) Uani 1 1 d . . . . .
C25 C 0.3254(4) 0.7984(3) 0.4818(3) 0.0216(11) Uani 1 1 d . . . . .
H25A H 0.376029 0.775772 0.515513 0.026 Uiso 1 1 calc R . . . .
H25B H 0.259756 0.800920 0.505478 0.026 Uiso 1 1 calc R . . . .
C00M C 0.6911(4) 0.6303(4) 0.2649(3) 0.0238(11) Uani 1 1 d . . . . .
H00A H 0.688180 0.634740 0.316108 0.036 Uiso 1 1 calc GR . . . .
H00B H 0.725175 0.685811 0.246031 0.036 Uiso 1 1 calc GR . . . .
H00C H 0.727775 0.573287 0.251553 0.036 Uiso 1 1 calc GR . . . .
C24 C 0.1677(4) 0.6127(4) 0.5338(3) 0.0262(11) Uani 1 1 d . . . . .
H24A H 0.130550 0.556002 0.518426 0.031 Uiso 1 1 calc R . . . .
H24B H 0.147302 0.666601 0.504175 0.031 Uiso 1 1 calc R . . . .
C8 C 0.1946(3) 0.2838(3) 0.4177(3) 0.0166(8) Uani 1 1 d . . . . .
H8 H 0.151809 0.289157 0.378301 0.020 Uiso 1 1 calc R . . . .
C17 C 0.4774(3) 0.6265(3) 0.1357(2) 0.0158(9) Uani 1 1 d . . . . .
C31 C 0.5954(4) 0.3803(4) 0.3344(3) 0.0281(12) Uani 1 1 d . . . . .
H31A H 0.634072 0.321223 0.339446 0.034 Uiso 1 1 calc R . . . .
H31B H 0.641150 0.431564 0.320109 0.034 Uiso 1 1 calc R . . . .
C16 C 0.3955(3) 0.6174(3) 0.1803(2) 0.0150(9) Uani 1 1 d . . . . .
H16 H 0.330415 0.615144 0.160737 0.018 Uiso 1 1 calc R . . . .
C27 C 0.2995(5) 0.8957(4) 0.3831(3) 0.0295(13) Uani 1 1 d . . . . .
H27A H 0.228710 0.913707 0.388955 0.035 Uiso 1 1 calc R . . . .
H27B H 0.331844 0.939914 0.350027 0.035 Uiso 1 1 calc R . . . .
C21 C 0.3111(4) 0.5792(4) 0.5983(2) 0.0309(12) Uani 1 1 d . . . . .
H21A H 0.382924 0.594714 0.602030 0.037 Uiso 1 1 calc R . . . .
H21B H 0.301070 0.512533 0.611831 0.037 Uiso 1 1 calc R . . . .
C14 C 0.1486(4) 0.1132(3) 0.4213(3) 0.0267(10) Uani 1 1 d . . . . .
H14A H 0.076762 0.123585 0.426467 0.040 Uiso 1 1 calc GR . . . .
H14B H 0.167904 0.056281 0.447096 0.040 Uiso 1 1 calc GR . . . .
H14C H 0.164897 0.105274 0.371621 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.0007(4) 0.7020(5) 0.2809(3) 0.0373(15) Uani 1 1 d . . . . .
H6A H 0.002315 0.744262 0.321513 0.056 Uiso 1 1 calc GR . . . .
H6B H -0.063640 0.708291 0.256973 0.056 Uiso 1 1 calc GR . . . .
H6C H 0.054570 0.718738 0.248579 0.056 Uiso 1 1 calc GR . . . .
C26 C 0.3535(5) 0.8939(3) 0.4530(3) 0.0327(12) Uani 1 1 d . . . . .
H26A H 0.426531 0.899438 0.446657 0.039 Uiso 1 1 calc R . . . .
H26B H 0.330106 0.945237 0.484045 0.039 Uiso 1 1 calc R . . . .
C13 C 0.3861(4) 0.2553(4) 0.5963(3) 0.0265(12) Uani 1 1 d . . . . .
H13A H 0.445764 0.219236 0.583685 0.040 Uiso 1 1 calc GR . . . .
H13B H 0.349888 0.222212 0.633539 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.405702 0.317955 0.612882 0.040 Uiso 1 1 calc GR . . . .
C4 C -0.0049(4) 0.5311(5) 0.2460(3) 0.0371(14) Uani 1 1 d . . . . .
H4A H 0.041774 0.543540 0.207580 0.056 Uiso 1 1 calc GR . . . .
H4B H -0.073458 0.538680 0.229046 0.056 Uiso 1 1 calc GR . . . .
H4C H 0.004521 0.466493 0.262928 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.2048(3) 0.1973(3) 0.4504(2) 0.0171(10) Uani 1 1 d . . . . .
C18 C 0.5726(3) 0.6302(3) 0.1627(2) 0.0165(9) Uani 1 1 d . . . . .
H18 H 0.628334 0.635851 0.132319 0.020 Uiso 1 1 calc R . . . .
C11 C 0.3197(3) 0.2651(3) 0.5330(2) 0.0176(10) Uani 1 1 d . . . . .
C012 C 0.4620(4) 0.6345(4) 0.0578(2) 0.0221(10) Uani 1 1 d . . . . .
H01A H 0.467389 0.571853 0.036415 0.033 Uiso 1 1 calc GR . . . .
H01B H 0.512983 0.676074 0.037830 0.033 Uiso 1 1 calc GR . . . .
H01C H 0.395745 0.660605 0.048391 0.033 Uiso 1 1 calc GR . . . .
C23 C 0.1466(5) 0.6336(4) 0.6111(3) 0.0323(12) Uani 1 1 d . . . . .
H23A H 0.107637 0.692415 0.616380 0.039 Uiso 1 1 calc R . . . .
H23B H 0.109420 0.581109 0.633234 0.039 Uiso 1 1 calc R . . . .
C10 C 0.2658(4) 0.1875(3) 0.5079(3) 0.0188(9) Uani 1 1 d . . . . .
H10 H 0.271343 0.128095 0.530645 0.023 Uiso 1 1 calc R . . . .
C5 C -0.0590(4) 0.5819(5) 0.3662(3) 0.0386(15) Uani 1 1 d . . . . .
H5A H -0.052496 0.516421 0.381932 0.058 Uiso 1 1 calc GR . . . .
H5B H -0.127330 0.593186 0.350175 0.058 Uiso 1 1 calc GR . . . .
H5C H -0.043552 0.624474 0.405150 0.058 Uiso 1 1 calc GR . . . .
C22 C 0.2495(5) 0.6438(4) 0.6432(3) 0.0348(14) Uani 1 1 d . . . . .
H22A H 0.273478 0.709681 0.640224 0.042 Uiso 1 1 calc R . . . .
H22B H 0.249897 0.623427 0.692798 0.042 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 I1 3.0456(4) . ?
Lu1 P1 3.0766(12) . ?
Lu1 O1 2.330(3) . ?
Lu1 O2 2.377(3) . ?
Lu1 N2 2.239(4) . ?
Lu1 O3 2.374(3) . ?
Lu1 N1 2.244(3) . ?
P1 C1 1.842(5) . ?
P1 C2 1.841(5) . ?
P1 C3 1.868(5) . ?
O1 C29 1.470(5) . ?
O1 C32 1.453(6) . ?
O2 C24 1.450(6) . ?
O2 C21 1.449(6) . ?
N2 C2 1.465(6) . ?
N2 C15 1.387(6) . ?
O3 C28 1.447(6) . ?
O3 C25 1.461(6) . ?
N1 C1 1.465(6) . ?
N1 C7 1.377(6) . ?
C20 C19 1.373(6) . ?
C20 C15 1.418(6) . ?
C29 C30 1.511(6) . ?
C32 C31 1.525(7) . ?
C28 C27 1.499(7) . ?
C19 C00M 1.509(6) . ?
C19 C18 1.409(6) . ?
C30 C31 1.526(7) . ?
C12 C7 1.405(6) . ?
C12 C11 1.389(6) . ?
C15 C16 1.416(6) . ?
C7 C8 1.410(6) . ?
C3 C6 1.530(8) . ?
C3 C4 1.522(8) . ?
C3 C5 1.542(7) . ?
C25 C26 1.510(7) . ?
C24 C23 1.533(7) . ?
C8 C9 1.384(7) . ?
C17 C16 1.395(6) . ?
C17 C18 1.377(6) . ?
C17 C012 1.507(6) . ?
C27 C26 1.518(8) . ?
C21 C22 1.503(8) . ?
C14 C9 1.517(6) . ?
C13 C11 1.507(7) . ?
C9 C10 1.377(7) . ?
C11 C10 1.402(7) . ?
C23 C22 1.516(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Lu1 P1 159.25(2) . . ?
O1 Lu1 I1 81.27(8) . . ?
O1 Lu1 P1 117.29(8) . . ?
O1 Lu1 O2 127.95(11) . . ?
O1 Lu1 O3 146.73(11) . . ?
O2 Lu1 I1 82.42(9) . . ?
O2 Lu1 P1 91.83(9) . . ?
N2 Lu1 I1 120.20(9) . . ?
N2 Lu1 P1 57.13(9) . . ?
N2 Lu1 O1 84.48(12) . . ?
N2 Lu1 O2 144.84(13) . . ?
N2 Lu1 O3 81.30(13) . . ?
N2 Lu1 N1 92.25(14) . . ?
O3 Lu1 I1 80.24(8) . . ?
O3 Lu1 P1 79.03(8) . . ?
O3 Lu1 O2 76.37(11) . . ?
N1 Lu1 I1 140.14(10) . . ?
N1 Lu1 P1 57.63(9) . . ?
N1 Lu1 O1 79.48(12) . . ?
N1 Lu1 O2 82.48(13) . . ?
N1 Lu1 O3 130.80(12) . . ?
C1 P1 Lu1 75.60(16) . . ?
C1 P1 C3 103.7(2) . . ?
C2 P1 Lu1 77.42(15) . . ?
C2 P1 C1 100.2(2) . . ?
C2 P1 C3 106.3(2) . . ?
C3 P1 Lu1 176.24(17) . . ?
C29 O1 Lu1 118.8(3) . . ?
C32 O1 Lu1 138.1(3) . . ?
C32 O1 C29 103.1(3) . . ?
C24 O2 Lu1 119.3(3) . . ?
C21 O2 Lu1 132.0(3) . . ?
C21 O2 C24 107.2(4) . . ?
C2 N2 Lu1 119.5(3) . . ?
C15 N2 Lu1 125.7(3) . . ?
C15 N2 C2 114.8(4) . . ?
C28 O3 Lu1 123.6(3) . . ?
C28 O3 C25 108.6(3) . . ?
C25 O3 Lu1 127.5(3) . . ?
C1 N1 Lu1 115.8(3) . . ?
C7 N1 Lu1 127.7(3) . . ?
C7 N1 C1 115.1(3) . . ?
C19 C20 C15 121.9(4) . . ?
N1 C1 P1 106.9(3) . . ?
N2 C2 P1 105.8(3) . . ?
O1 C29 C30 105.0(4) . . ?
O1 C32 C31 104.8(4) . . ?
O3 C28 C27 107.3(4) . . ?
C20 C19 C00M 120.6(4) . . ?
C20 C19 C18 120.3(4) . . ?
C18 C19 C00M 119.1(4) . . ?
C29 C30 C31 104.8(4) . . ?
C11 C12 C7 122.6(4) . . ?
N2 C15 C20 118.9(4) . . ?
N2 C15 C16 124.7(4) . . ?
C16 C15 C20 116.4(4) . . ?
N1 C7 C12 119.5(4) . . ?
N1 C7 C8 124.2(4) . . ?
C12 C7 C8 116.3(4) . . ?
C6 C3 P1 107.7(4) . . ?
C6 C3 C5 108.2(5) . . ?
C4 C3 P1 113.3(4) . . ?
C4 C3 C6 111.1(5) . . ?
C4 C3 C5 110.2(5) . . ?
C5 C3 P1 106.1(4) . . ?
O3 C25 C26 104.4(4) . . ?
O2 C24 C23 106.4(4) . . ?
C9 C8 C7 121.7(5) . . ?
C16 C17 C012 120.0(4) . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 C012 119.6(4) . . ?
C32 C31 C30 104.3(4) . . ?
C17 C16 C15 121.6(4) . . ?
C28 C27 C26 102.5(4) . . ?
O2 C21 C22 103.5(4) . . ?
C25 C26 C27 102.5(4) . . ?
C8 C9 C14 119.0(4) . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 C14 120.5(4) . . ?
C17 C18 C19 119.5(4) . . ?
C12 C11 C13 120.8(4) . . ?
C12 C11 C10 118.9(4) . . ?
C10 C11 C13 120.4(4) . . ?
C22 C23 C24 103.9(5) . . ?
C9 C10 C11 120.0(4) . . ?
C21 C22 C23 102.2(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.710(6)
2 0.290(6)




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

data_BiAmpYInd
_database_code_depnum_ccdc_archive 'CCDC 2328033'
loop_
_audit_author_name
_audit_author_address
'Aaron Tondreau'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H62 N2 O P Y, C4 H8 O'
_chemical_formula_sum            'C47 H70 N2 O2 P Y'
_chemical_formula_weight         814.93
_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'
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'
Y Y -2.7962 3.5667 '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                   10.0823(13)
_cell_length_b                   28.934(4)
_cell_length_c                   15.635(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.158(4)
_cell_angle_gamma                90
_cell_volume                     4503.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1510 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.8412.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38274
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         2.164
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8799
_reflns_number_total             11171
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         11171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.046
_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)+(0.0526P)²+1.1172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1109
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
 C43(H43A,H43B), C46(H46A,H46B), C45(H45A,H45B), C44(H44A,H44B), C47(H47A,H47B)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C36(H36), C35(H35), C20(H20), C18(H18), C16(H16), C12(H12),
 C10(H10), C8(H8)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C22(H22A,H22B,H22C), C21(H21A,
 H21B,H21C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C14(H14A,H14B,
 H14C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.23073(2) 0.62088(2) 0.24959(2) 0.01288(6) Uani 1 1 d . . . . .
P1 P -0.02032(5) 0.58004(2) 0.17085(4) 0.01669(12) Uani 1 1 d . . . . .
O1 O 0.27350(15) 0.67481(5) 0.36027(9) 0.0185(3) Uani 1 1 d . . . . .
O2 O 0.7999(3) 0.76972(8) 0.34508(19) 0.0659(7) Uani 1 1 d . . . . .
N0AA N 0.06541(18) 0.66668(6) 0.18012(12) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.10496(18) 0.58226(6) 0.33141(11) 0.0167(4) Uani 1 1 d . . . . .
C27 C 0.3959(2) 0.55308(7) 0.21443(13) 0.0139(4) Uani 1 1 d . . . . .
C23 C 0.3364(2) 0.57153(7) 0.13397(13) 0.0140(4) Uani 1 1 d . . . . .
H23 H 0.275291 0.555118 0.092252 0.017 Uiso 1 1 calc R . . . .
C24 C 0.3786(2) 0.61732(7) 0.12299(13) 0.0145(4) Uani 1 1 d . . . . .
C28 C 0.3410(2) 0.64505(8) 0.03972(14) 0.0192(4) Uani 1 1 d . . . . .
H28 H 0.342639 0.678573 0.055411 0.023 Uiso 1 1 calc R . . . .
C29 C 0.2009(2) 0.63361(8) -0.00819(15) 0.0226(5) Uani 1 1 d . . . . .
H29A H 0.197306 0.600961 -0.025093 0.034 Uiso 1 1 calc GR . . . .
H29B H 0.181118 0.652955 -0.060101 0.034 Uiso 1 1 calc GR . . . .
H29C H 0.134394 0.639560 0.029849 0.034 Uiso 1 1 calc GR . . . .
C30 C 0.4444(3) 0.63722(10) -0.02086(16) 0.0325(6) Uani 1 1 d . . . . .
H30A H 0.443232 0.604647 -0.038169 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.534124 0.645341 0.009328 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.421967 0.656651 -0.072467 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.4725(2) 0.62848(7) 0.19883(13) 0.0141(4) Uani 1 1 d . . . . .
C26 C 0.4839(2) 0.58814(7) 0.25635(14) 0.0144(4) Uani 1 1 d . . . . .
C37 C 0.5796(2) 0.58805(7) 0.33498(14) 0.0166(4) Uani 1 1 d . . . . .
C36 C 0.6584(2) 0.62662(7) 0.35259(15) 0.0199(5) Uani 1 1 d . . . . .
H36 H 0.722891 0.627125 0.404012 0.024 Uiso 1 1 calc R . . . .
C35 C 0.6478(2) 0.66566(7) 0.29741(15) 0.0209(5) Uani 1 1 d . . . . .
H35 H 0.705810 0.691209 0.313006 0.025 Uiso 1 1 calc R . . . .
C34 C 0.5571(2) 0.66802(7) 0.22240(14) 0.0170(4) Uani 1 1 d . . . . .
C38 C 0.5529(2) 0.71053(8) 0.16666(16) 0.0247(5) Uani 1 1 d . . . . .
H38A H 0.617024 0.733374 0.195052 0.037 Uiso 1 1 calc GR . . . .
H38B H 0.462155 0.723660 0.158361 0.037 Uiso 1 1 calc GR . . . .
H38C H 0.576782 0.702266 0.110263 0.037 Uiso 1 1 calc GR . . . .
C39 C 0.6026(2) 0.54679(8) 0.39452(14) 0.0217(5) Uani 1 1 d . . . . .
H39A H 0.635871 0.520842 0.363661 0.033 Uiso 1 1 calc GR . . . .
H39B H 0.517863 0.538058 0.413333 0.033 Uiso 1 1 calc GR . . . .
H39C H 0.669039 0.554670 0.445241 0.033 Uiso 1 1 calc GR . . . .
C31 C 0.3845(2) 0.50280(7) 0.24001(14) 0.0166(4) Uani 1 1 d . . . . .
H31 H 0.418815 0.500089 0.303440 0.020 Uiso 1 1 calc R . . . .
C33 C 0.4742(2) 0.47293(7) 0.19152(16) 0.0240(5) Uani 1 1 d . . . . .
H33A H 0.447330 0.477055 0.128947 0.036 Uiso 1 1 calc GR . . . .
H33B H 0.464357 0.440352 0.206493 0.036 Uiso 1 1 calc GR . . . .
H33C H 0.568172 0.482305 0.208158 0.036 Uiso 1 1 calc GR . . . .
C32 C 0.2404(2) 0.48487(8) 0.22381(16) 0.0222(5) Uani 1 1 d . . . . .
H32A H 0.185481 0.502998 0.257934 0.033 Uiso 1 1 calc GR . . . .
H32B H 0.239299 0.452315 0.240978 0.033 Uiso 1 1 calc GR . . . .
H32C H 0.203836 0.487780 0.162112 0.033 Uiso 1 1 calc GR . . . .
C1 C -0.0595(2) 0.64186(7) 0.14939(15) 0.0199(5) Uani 1 1 d . . . . .
H1A H -0.088621 0.647243 0.086685 0.024 Uiso 1 1 calc R . . . .
H1B H -0.131812 0.652141 0.181042 0.024 Uiso 1 1 calc R . . . .
C2 C -0.0321(2) 0.57338(8) 0.28742(14) 0.0195(4) Uani 1 1 d . . . . .
H2A H -0.095945 0.595984 0.305496 0.023 Uiso 1 1 calc R . . . .
H2B H -0.061392 0.541785 0.299950 0.023 Uiso 1 1 calc R . . . .
C15 C 0.1301(2) 0.57616(7) 0.41988(14) 0.0167(4) Uani 1 1 d . . . . .
C20 C 0.2640(2) 0.58081(7) 0.46209(14) 0.0189(4) Uani 1 1 d . . . . .
H20 H 0.332356 0.586185 0.427852 0.023 Uiso 1 1 calc R . . . .
C19 C 0.3002(2) 0.57790(7) 0.55095(14) 0.0212(5) Uani 1 1 d . . . . .
C22 C 0.4447(3) 0.58460(8) 0.59159(16) 0.0285(5) Uani 1 1 d . . . . .
H22A H 0.495392 0.556263 0.585019 0.043 Uiso 1 1 calc GR . . . .
H22B H 0.449343 0.591643 0.653301 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.483450 0.610252 0.562893 0.043 Uiso 1 1 calc GR . . . .
C18 C 0.2005(3) 0.56871(7) 0.60126(15) 0.0245(5) Uani 1 1 d . . . . .
H18 H 0.223735 0.566298 0.662410 0.029 Uiso 1 1 calc R . . . .
C17 C 0.0674(3) 0.56305(7) 0.56237(15) 0.0234(5) Uani 1 1 d . . . . .
C21 C -0.0410(3) 0.55366(9) 0.61626(17) 0.0311(6) Uani 1 1 d . . . . .
H21A H -0.107727 0.578544 0.607621 0.047 Uiso 1 1 calc GR . . . .
H21B H -0.001049 0.552174 0.677583 0.047 Uiso 1 1 calc GR . . . .
H21C H -0.084690 0.524150 0.598633 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.0330(2) 0.56665(7) 0.47296(15) 0.0196(4) Uani 1 1 d . . . . .
H16 H -0.058058 0.562598 0.447070 0.024 Uiso 1 1 calc R . . . .
C3 C -0.1627(2) 0.54755(8) 0.10830(15) 0.0226(5) Uani 1 1 d . . . . .
C4 C -0.1545(3) 0.55310(11) 0.01239(17) 0.0430(7) Uani 1 1 d . . . . .
H4A H -0.227136 0.535472 -0.022041 0.064 Uiso 1 1 calc GR . . . .
H4B H -0.067672 0.541541 0.000967 0.064 Uiso 1 1 calc GR . . . .
H4C H -0.163529 0.585849 -0.003449 0.064 Uiso 1 1 calc GR . . . .
C5 C -0.2960(2) 0.56560(9) 0.12852(18) 0.0297(6) Uani 1 1 d . . . . .
H5A H -0.305172 0.598410 0.113132 0.045 Uiso 1 1 calc GR . . . .
H5B H -0.298845 0.561861 0.190497 0.045 Uiso 1 1 calc GR . . . .
H5C H -0.369892 0.548164 0.094956 0.045 Uiso 1 1 calc GR . . . .
C6 C -0.1474(3) 0.49614(9) 0.13215(19) 0.0341(6) Uani 1 1 d . . . . .
H6A H -0.151155 0.492228 0.193985 0.051 Uiso 1 1 calc GR . . . .
H6B H -0.060926 0.484815 0.119649 0.051 Uiso 1 1 calc GR . . . .
H6C H -0.220457 0.478549 0.098054 0.051 Uiso 1 1 calc GR . . . .
C7 C 0.0636(2) 0.71357(7) 0.16146(14) 0.0197(4) Uani 1 1 d . . . . .
C12 C 0.1780(2) 0.74031(7) 0.19303(14) 0.0208(5) Uani 1 1 d . . . . .
H12 H 0.254216 0.725388 0.224833 0.025 Uiso 1 1 calc R . . . .
C11 C 0.1832(3) 0.78750(8) 0.17932(15) 0.0258(5) Uani 1 1 d . . . . .
C14 C 0.3055(3) 0.81486(9) 0.21907(17) 0.0338(6) Uani 1 1 d . . . . .
H14A H 0.335776 0.834246 0.174542 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.377570 0.793555 0.242848 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.282301 0.834499 0.265578 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.0737(3) 0.80929(8) 0.13034(17) 0.0331(6) Uani 1 1 d . . . . .
H10 H 0.076641 0.841585 0.119814 0.040 Uiso 1 1 calc R . . . .
C9 C -0.0394(3) 0.78424(9) 0.09691(18) 0.0355(6) Uani 1 1 d . . . . .
C8 C -0.0453(3) 0.73693(8) 0.11344(16) 0.0275(5) Uani 1 1 d . . . . .
H8 H -0.124723 0.720255 0.091721 0.033 Uiso 1 1 calc R . . . .
C13 C -0.1581(4) 0.80753(11) 0.0419(2) 0.0617(11) Uani 1 1 d . . . . .
H13A H -0.177151 0.792167 -0.014617 0.092 Uiso 1 1 calc GR . . . .
H13B H -0.136973 0.840124 0.033622 0.092 Uiso 1 1 calc GR . . . .
H13C H -0.237043 0.805340 0.071042 0.092 Uiso 1 1 calc GR . . . .
C40 C 0.3979(2) 0.69372(8) 0.40807(16) 0.0268(5) Uani 1 1 d . . . . .
H40A H 0.441839 0.714465 0.370695 0.032 Uiso 1 1 calc R . . . .
H40B H 0.461160 0.668594 0.429643 0.032 Uiso 1 1 calc R . . . .
C41 C 0.3561(3) 0.72025(9) 0.48269(17) 0.0354(6) Uani 1 1 d . . . . .
H41A H 0.416615 0.746810 0.499403 0.042 Uiso 1 1 calc R . . . .
H41B H 0.355367 0.700086 0.533763 0.042 Uiso 1 1 calc R . . . .
C42 C 0.2152(3) 0.73634(8) 0.44551(16) 0.0296(6) Uani 1 1 d . . . . .
H42A H 0.162848 0.744189 0.491978 0.036 Uiso 1 1 calc R . . . .
H42B H 0.217408 0.763439 0.407101 0.036 Uiso 1 1 calc R . . . .
C43 C 0.1586(2) 0.69449(8) 0.39537(15) 0.0226(5) Uani 1 1 d . . . . .
H43A H 0.122873 0.672061 0.433766 0.027 Uiso 1 1 calc R . . . .
H43B H 0.085678 0.703339 0.348064 0.027 Uiso 1 1 calc R . . . .
C46 C 0.7063(4) 0.84222(13) 0.3244(3) 0.0633(10) Uani 1 1 d . . . . .
H46A H 0.686011 0.869247 0.358887 0.076 Uiso 1 1 calc R . . . .
H46B H 0.641001 0.841079 0.269960 0.076 Uiso 1 1 calc R . . . .
C45 C 0.8511(4) 0.84404(13) 0.3058(3) 0.0771(13) Uani 1 1 d . . . . .
H45A H 0.852830 0.849597 0.243520 0.093 Uiso 1 1 calc R . . . .
H45B H 0.902859 0.868714 0.340086 0.093 Uiso 1 1 calc R . . . .
C44 C 0.9062(3) 0.79769(11) 0.3324(3) 0.0566(9) Uani 1 1 d . . . . .
H44A H 0.952712 0.784518 0.286830 0.068 Uiso 1 1 calc R . . . .
H44B H 0.971577 0.800104 0.386651 0.068 Uiso 1 1 calc R . . . .
C47 C 0.7044(4) 0.79887(11) 0.3742(3) 0.0619(10) Uani 1 1 d . . . . .
H47A H 0.728749 0.804898 0.437045 0.074 Uiso 1 1 calc R . . . .
H47B H 0.614041 0.784598 0.363225 0.074 Uiso 1 1 calc R . . . .


_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
Y1 P1 2.8856(6) . ?
Y1 O1 2.3193(14) . ?
Y1 N0AA 2.2667(17) . ?
Y1 N2 2.2383(18) . ?
Y1 C27 2.686(2) . ?
Y1 C23 2.656(2) . ?
Y1 C24 2.663(2) . ?
Y1 C25 2.690(2) . ?
Y1 C26 2.709(2) . ?
P1 C1 1.851(2) . ?
P1 C2 1.855(2) . ?
P1 C3 1.858(2) . ?
O1 C40 1.461(3) . ?
O1 C43 1.473(3) . ?
O2 C44 1.382(4) . ?
O2 C47 1.409(4) . ?
N0AA C1 1.463(3) . ?
N0AA C7 1.387(3) . ?
N2 C2 1.465(3) . ?
N2 C15 1.377(3) . ?
C27 C23 1.410(3) . ?
C27 C26 1.435(3) . ?
C27 C31 1.518(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.410(3) . ?
C24 C28 1.525(3) . ?
C24 C25 1.432(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.526(3) . ?
C28 C30 1.533(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C25 C26 1.467(3) . ?
C25 C34 1.439(3) . ?
C26 C37 1.437(3) . ?
C37 C36 1.372(3) . ?
C37 C39 1.509(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.415(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.369(3) . ?
C34 C38 1.504(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C33 1.536(3) . ?
C31 C32 1.526(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C15 C20 1.412(3) . ?
C15 C16 1.408(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(3) . ?
C19 C22 1.506(3) . ?
C19 C18 1.397(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.393(4) . ?
C17 C21 1.507(3) . ?
C17 C16 1.390(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16 0.9500 . ?
C3 C4 1.523(4) . ?
C3 C5 1.521(3) . ?
C3 C6 1.535(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.412(3) . ?
C7 C8 1.401(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(3) . ?
C11 C14 1.513(3) . ?
C11 C10 1.391(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.381(4) . ?
C9 C8 1.396(3) . ?
C9 C13 1.517(4) . ?
C8 H8 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.512(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.520(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.505(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.534(5) . ?
C46 C47 1.478(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.486(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 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
O1 Y1 P1 129.81(4) . . ?
O1 Y1 C27 126.61(6) . . ?
O1 Y1 C23 145.34(6) . . ?
O1 Y1 C24 121.40(6) . . ?
O1 Y1 C25 95.48(6) . . ?
O1 Y1 C26 98.28(6) . . ?
N0AA Y1 P1 60.45(5) . . ?
N0AA Y1 O1 89.96(6) . . ?
N0AA Y1 C27 139.60(6) . . ?
N0AA Y1 C23 109.40(6) . . ?
N0AA Y1 C24 97.03(6) . . ?
N0AA Y1 C25 116.27(6) . . ?
N0AA Y1 C26 147.10(6) . . ?
N2 Y1 P1 60.08(5) . . ?
N2 Y1 O1 87.96(6) . . ?
N2 Y1 N0AA 97.21(7) . . ?
N2 Y1 C27 100.29(6) . . ?
N2 Y1 C23 116.47(6) . . ?
N2 Y1 C24 147.22(6) . . ?
N2 Y1 C25 146.29(6) . . ?
N2 Y1 C26 114.78(6) . . ?
C27 Y1 P1 98.28(5) . . ?
C27 Y1 C25 51.60(6) . . ?
C27 Y1 C26 30.86(6) . . ?
C23 Y1 P1 84.78(5) . . ?
C23 Y1 C27 30.60(6) . . ?
C23 Y1 C24 30.76(6) . . ?
C23 Y1 C25 50.41(6) . . ?
C23 Y1 C26 50.29(6) . . ?
C24 Y1 P1 102.94(5) . . ?
C24 Y1 C27 51.75(6) . . ?
C24 Y1 C25 31.02(6) . . ?
C24 Y1 C26 51.68(6) . . ?
C25 Y1 P1 133.01(5) . . ?
C25 Y1 C26 31.52(6) . . ?
C26 Y1 P1 129.10(5) . . ?
C1 P1 Y1 80.15(7) . . ?
C1 P1 C2 103.49(10) . . ?
C1 P1 C3 105.60(11) . . ?
C2 P1 Y1 79.17(7) . . ?
C2 P1 C3 107.44(10) . . ?
C3 P1 Y1 169.50(7) . . ?
C40 O1 Y1 132.56(13) . . ?
C40 O1 C43 109.09(16) . . ?
C43 O1 Y1 118.31(12) . . ?
C44 O2 C47 106.3(2) . . ?
C1 N0AA Y1 113.54(13) . . ?
C7 N0AA Y1 131.06(15) . . ?
C7 N0AA C1 115.40(18) . . ?
C2 N2 Y1 113.39(13) . . ?
C15 N2 Y1 127.39(14) . . ?
C15 N2 C2 117.29(17) . . ?
C23 C27 Y1 73.52(11) . . ?
C23 C27 C26 106.52(17) . . ?
C23 C27 C31 123.96(18) . . ?
C26 C27 Y1 75.45(11) . . ?
C26 C27 C31 128.62(18) . . ?
C31 C27 Y1 124.79(13) . . ?
Y1 C23 H23 116.7 . . ?
C27 C23 Y1 75.89(12) . . ?
C27 C23 H23 124.1 . . ?
C27 C23 C24 111.74(18) . . ?
C24 C23 Y1 74.89(11) . . ?
C24 C23 H23 124.1 . . ?
C23 C24 Y1 74.35(11) . . ?
C23 C24 C28 124.02(19) . . ?
C23 C24 C25 106.47(17) . . ?
C28 C24 Y1 121.45(13) . . ?
C25 C24 Y1 75.54(12) . . ?
C25 C24 C28 129.07(18) . . ?
C24 C28 H28 108.0 . . ?
C24 C28 C29 112.95(18) . . ?
C24 C28 C30 110.40(18) . . ?
C29 C28 H28 108.0 . . ?
C29 C28 C30 109.38(19) . . ?
C30 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C25 Y1 73.44(12) . . ?
C24 C25 C26 107.78(17) . . ?
C24 C25 C34 132.69(19) . . ?
C26 C25 Y1 74.94(11) . . ?
C34 C25 Y1 121.15(13) . . ?
C34 C25 C26 119.35(19) . . ?
C27 C26 Y1 73.69(11) . . ?
C27 C26 C25 107.45(18) . . ?
C27 C26 C37 132.17(19) . . ?
C25 C26 Y1 73.53(11) . . ?
C37 C26 Y1 122.30(14) . . ?
C37 C26 C25 120.16(18) . . ?
C26 C37 C39 123.07(19) . . ?
C36 C37 C26 117.31(19) . . ?
C36 C37 C39 119.5(2) . . ?
C37 C36 H36 118.6 . . ?
C37 C36 C35 122.8(2) . . ?
C35 C36 H36 118.6 . . ?
C36 C35 H35 118.7 . . ?
C34 C35 C36 122.5(2) . . ?
C34 C35 H35 118.7 . . ?
C25 C34 C38 122.7(2) . . ?
C35 C34 C25 117.86(19) . . ?
C35 C34 C38 119.36(19) . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 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 . . ?
C27 C31 H31 107.9 . . ?
C27 C31 C33 109.52(17) . . ?
C27 C31 C32 113.09(17) . . ?
C33 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C32 C31 C33 110.29(18) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P1 C1 H1A 110.6 . . ?
P1 C1 H1B 110.6 . . ?
N0AA C1 P1 105.50(14) . . ?
N0AA C1 H1A 110.6 . . ?
N0AA C1 H1B 110.6 . . ?
H1A C1 H1B 108.8 . . ?
P1 C2 H2A 111.0 . . ?
P1 C2 H2B 111.0 . . ?
N2 C2 P1 103.90(14) . . ?
N2 C2 H2A 111.0 . . ?
N2 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
N2 C15 C20 117.84(19) . . ?
N2 C15 C16 125.6(2) . . ?
C16 C15 C20 116.5(2) . . ?
C15 C20 H20 118.5 . . ?
C19 C20 C15 123.0(2) . . ?
C19 C20 H20 118.5 . . ?
C20 C19 C22 120.0(2) . . ?
C20 C19 C18 118.6(2) . . ?
C18 C19 C22 121.4(2) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C18 C17 C21 120.8(2) . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 C21 119.3(2) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.3 . . ?
C4 C3 P1 107.85(17) . . ?
C4 C3 C6 108.8(2) . . ?
C5 C3 P1 110.54(16) . . ?
C5 C3 C4 110.9(2) . . ?
C5 C3 C6 109.9(2) . . ?
C6 C3 P1 108.85(17) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N0AA C7 C12 118.7(2) . . ?
N0AA C7 C8 124.6(2) . . ?
C8 C7 C12 116.7(2) . . ?
C7 C12 H12 118.8 . . ?
C11 C12 C7 122.4(2) . . ?
C11 C12 H12 118.8 . . ?
C12 C11 C14 120.1(2) . . ?
C12 C11 C10 119.1(2) . . ?
C10 C11 C14 120.8(2) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 C13 120.7(2) . . ?
C8 C9 C13 119.2(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(2) . . ?
C9 C8 H8 119.4 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C40 H40A 110.7 . . ?
O1 C40 H40B 110.7 . . ?
O1 C40 C41 105.2(2) . . ?
H40A C40 H40B 108.8 . . ?
C41 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
C40 C41 H41A 111.2 . . ?
C40 C41 H41B 111.2 . . ?
C40 C41 C42 102.6(2) . . ?
H41A C41 H41B 109.2 . . ?
C42 C41 H41A 111.2 . . ?
C42 C41 H41B 111.2 . . ?
C41 C42 H42A 111.4 . . ?
C41 C42 H42B 111.4 . . ?
H42A C42 H42B 109.2 . . ?
C43 C42 C41 101.93(19) . . ?
C43 C42 H42A 111.4 . . ?
C43 C42 H42B 111.4 . . ?
O1 C43 C42 104.45(19) . . ?
O1 C43 H43A 110.9 . . ?
O1 C43 H43B 110.9 . . ?
C42 C43 H43A 110.9 . . ?
C42 C43 H43B 110.9 . . ?
H43A C43 H43B 108.9 . . ?
H46A C46 H46B 109.1 . . ?
C45 C46 H46A 111.2 . . ?
C45 C46 H46B 111.2 . . ?
C47 C46 H46A 111.2 . . ?
C47 C46 H46B 111.2 . . ?
C47 C46 C45 102.8(3) . . ?
C46 C45 H45A 111.0 . . ?
C46 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
C44 C45 C46 103.9(3) . . ?
C44 C45 H45A 111.0 . . ?
C44 C45 H45B 111.0 . . ?
O2 C44 C45 107.7(3) . . ?
O2 C44 H44A 110.2 . . ?
O2 C44 H44B 110.2 . . ?
C45 C44 H44A 110.2 . . ?
C45 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
O2 C47 C46 105.7(3) . . ?
O2 C47 H47A 110.6 . . ?
O2 C47 H47B 110.6 . . ?
C46 C47 H47A 110.6 . . ?
C46 C47 H47B 110.6 . . ?
H47A C47 H47B 108.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12 O1 0.95 2.56 3.249(3) 130.0 . yes

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
Y1 P1 C1 N0AA 4.67(12) . . . . ?
Y1 P1 C2 N2 -14.08(12) . . . . ?
Y1 P1 C3 C4 -52.5(5) . . . . ?
Y1 P1 C3 C5 -173.8(3) . . . . ?
Y1 P1 C3 C6 65.4(5) . . . . ?
Y1 O1 C40 C41 -169.33(15) . . . . ?
Y1 O1 C43 C42 -164.61(14) . . . . ?
Y1 N0AA C1 P1 -6.39(17) . . . . ?
Y1 N0AA C7 C12 -4.1(3) . . . . ?
Y1 N0AA C7 C8 176.46(17) . . . . ?
Y1 N2 C2 P1 19.61(16) . . . . ?
Y1 N2 C15 C20 -22.2(3) . . . . ?
Y1 N2 C15 C16 156.29(16) . . . . ?
Y1 C27 C23 C24 67.07(15) . . . . ?
Y1 C27 C26 C25 -66.32(13) . . . . ?
Y1 C27 C26 C37 119.1(2) . . . . ?
Y1 C27 C31 C33 167.09(14) . . . . ?
Y1 C27 C31 C32 43.6(2) . . . . ?
Y1 C23 C24 C28 -117.69(19) . . . . ?
Y1 C23 C24 C25 69.32(14) . . . . ?
Y1 C24 C28 C29 -58.2(2) . . . . ?
Y1 C24 C28 C30 178.98(15) . . . . ?
Y1 C24 C25 C26 67.67(14) . . . . ?
Y1 C24 C25 C34 -117.4(2) . . . . ?
Y1 C25 C26 C27 66.43(14) . . . . ?
Y1 C25 C26 C37 -118.20(18) . . . . ?
Y1 C25 C34 C35 91.1(2) . . . . ?
Y1 C25 C34 C38 -91.2(2) . . . . ?
Y1 C26 C37 C36 -89.3(2) . . . . ?
Y1 C26 C37 C39 94.9(2) . . . . ?
O1 C40 C41 C42 -30.3(3) . . . . ?
N0AA C7 C12 C11 -178.3(2) . . . . ?
N0AA C7 C8 C9 -179.7(2) . . . . ?
N2 C15 C20 C19 176.47(19) . . . . ?
N2 C15 C16 C17 -177.12(19) . . . . ?
C27 C23 C24 Y1 -67.69(15) . . . . ?
C27 C23 C24 C28 174.62(19) . . . . ?
C27 C23 C24 C25 1.6(2) . . . . ?
C27 C26 C37 C36 173.6(2) . . . . ?
C27 C26 C37 C39 -2.2(4) . . . . ?
C23 C27 C26 Y1 67.50(14) . . . . ?
C23 C27 C26 C25 1.2(2) . . . . ?
C23 C27 C26 C37 -173.4(2) . . . . ?
C23 C27 C31 C33 74.1(3) . . . . ?
C23 C27 C31 C32 -49.3(3) . . . . ?
C23 C24 C28 C29 33.6(3) . . . . ?
C23 C24 C28 C30 -89.2(3) . . . . ?
C23 C24 C25 Y1 -68.49(14) . . . . ?
C23 C24 C25 C26 -0.8(2) . . . . ?
C23 C24 C25 C34 174.1(2) . . . . ?
C24 C25 C26 Y1 -66.65(14) . . . . ?
C24 C25 C26 C27 -0.2(2) . . . . ?
C24 C25 C26 C37 175.14(18) . . . . ?
C24 C25 C34 C35 -172.9(2) . . . . ?
C24 C25 C34 C38 4.8(4) . . . . ?
C28 C24 C25 Y1 119.0(2) . . . . ?
C28 C24 C25 C26 -173.3(2) . . . . ?
C28 C24 C25 C34 1.6(4) . . . . ?
C25 C24 C28 C29 -155.1(2) . . . . ?
C25 C24 C28 C30 82.1(3) . . . . ?
C25 C26 C37 C36 -0.5(3) . . . . ?
C25 C26 C37 C39 -176.27(19) . . . . ?
C26 C27 C23 Y1 -68.83(14) . . . . ?
C26 C27 C23 C24 -1.8(2) . . . . ?
C26 C27 C31 C33 -93.5(2) . . . . ?
C26 C27 C31 C32 143.1(2) . . . . ?
C26 C25 C34 C35 1.6(3) . . . . ?
C26 C25 C34 C38 179.31(19) . . . . ?
C26 C37 C36 C35 0.5(3) . . . . ?
C37 C36 C35 C34 0.5(3) . . . . ?
C36 C35 C34 C25 -1.6(3) . . . . ?
C36 C35 C34 C38 -179.4(2) . . . . ?
C34 C25 C26 Y1 117.60(18) . . . . ?
C34 C25 C26 C27 -175.97(18) . . . . ?
C34 C25 C26 C37 -0.6(3) . . . . ?
C39 C37 C36 C35 176.5(2) . . . . ?
C31 C27 C23 Y1 121.20(19) . . . . ?
C31 C27 C23 C24 -171.73(18) . . . . ?
C31 C27 C26 Y1 -123.2(2) . . . . ?
C31 C27 C26 C25 170.51(19) . . . . ?
C31 C27 C26 C37 -4.1(4) . . . . ?
C1 P1 C2 N2 -91.08(15) . . . . ?
C1 P1 C3 C4 69.6(2) . . . . ?
C1 P1 C3 C5 -51.7(2) . . . . ?
C1 P1 C3 C6 -172.50(17) . . . . ?
C1 N0AA C7 C12 176.68(19) . . . . ?
C1 N0AA C7 C8 -2.8(3) . . . . ?
C2 P1 C1 N0AA 80.92(15) . . . . ?
C2 P1 C3 C4 179.59(18) . . . . ?
C2 P1 C3 C5 58.2(2) . . . . ?
C2 P1 C3 C6 -62.53(19) . . . . ?
C2 N2 C15 C20 174.79(18) . . . . ?
C2 N2 C15 C16 -6.8(3) . . . . ?
C15 N2 C2 P1 -175.01(14) . . . . ?
C15 C20 C19 C22 -178.2(2) . . . . ?
C15 C20 C19 C18 1.8(3) . . . . ?
C20 C15 C16 C17 1.3(3) . . . . ?
C20 C19 C18 C17 -0.6(3) . . . . ?
C19 C18 C17 C21 -179.3(2) . . . . ?
C19 C18 C17 C16 -0.1(3) . . . . ?
C22 C19 C18 C17 179.4(2) . . . . ?
C18 C17 C16 C15 -0.3(3) . . . . ?
C21 C17 C16 C15 178.9(2) . . . . ?
C16 C15 C20 C19 -2.1(3) . . . . ?
C3 P1 C1 N0AA -166.31(14) . . . . ?
C3 P1 C2 N2 157.50(14) . . . . ?
C7 N0AA C1 P1 173.00(15) . . . . ?
C7 C12 C11 C14 176.5(2) . . . . ?
C7 C12 C11 C10 -2.1(4) . . . . ?
C12 C7 C8 C9 0.9(4) . . . . ?
C12 C11 C10 C9 0.9(4) . . . . ?
C11 C10 C9 C8 1.2(4) . . . . ?
C11 C10 C9 C13 -178.7(3) . . . . ?
C14 C11 C10 C9 -177.7(3) . . . . ?
C10 C9 C8 C7 -2.1(4) . . . . ?
C8 C7 C12 C11 1.3(3) . . . . ?
C13 C9 C8 C7 177.8(3) . . . . ?
C40 O1 C43 C42 17.4(2) . . . . ?
C40 C41 C42 C43 40.4(3) . . . . ?
C41 C42 C43 O1 -35.6(2) . . . . ?
C43 O1 C40 C41 8.3(2) . . . . ?
C46 C45 C44 O2 12.2(5) . . . . ?
C45 C46 C47 O2 -29.1(4) . . . . ?
C44 O2 C47 C46 38.4(4) . . . . ?
C47 O2 C44 C45 -31.4(4) . . . . ?
C47 C46 C45 C44 10.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2ndintlai
_database_code_depnum_ccdc_archive 'CCDC 2328031'
loop_
_audit_author_name
_audit_author_address
'Aaron Tondreau'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_2ndintlai           
;
PROBLEM: Check Calcd Resid. Dens.  0.87Ang From I1              3.18 eA-3
RESPONSE: We are assured of the identity of the halide, and the residual density likely arises from minor disorder that was not amenable to modelling.
;
# Added during the CSD deposition process: Wednesday 24 January 2024 05:55 PM
# end Validation Reply Form

_audit_creation_date             2022-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H55 I La N2 O3 P'
_chemical_formula_sum            'C34 H55 I La N2 O3 P'
_chemical_formula_weight         836.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.352(2)
_cell_length_b                   14.546(3)
_cell_length_c                   19.171(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3723.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9505
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.639
_exptl_absorpt_coefficient_mu    2.052
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0646 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.9256.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63378
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_min         2.801
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                9194
_reflns_number_total             9274
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.471
_refine_diff_density_min         -2.008
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.020(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         9274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.060
_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)+(0.0165P)²+8.9705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0619
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.980(16)
 0.020(16)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C23(H23A,H23B), C33(H33A,H33B), C1(H1A,H1B),
 C34(H34A,H34B), C2(H2A,H2B), C31(H31A,H31B), C32(H32A,H32B), C30(H30A,H30B),
 C29(H29A,H29B), C35(H35A,H35B), C26(H26A,H26B), C27(H27A,H27B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C8(H8), C18(H18), C12(H12), C16(H16), C20(H20)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C6(H6A,H6B,H6C), C22(H22A,H22B,H22C), C14(H14A,H14B,
 H14C), C21(H21A,H21B,H21C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_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 0.35021(2) 0.57023(2) 0.41653(2) 0.01442(5) Uani 1 1 d . . . . .
I1 I 0.55756(3) 0.62500(2) 0.49228(2) 0.03586(9) Uani 1 1 d . . . . .
P1 P 0.13708(8) 0.57972(8) 0.34147(5) 0.01696(19) Uani 1 1 d . . . . .
O2 O 0.2739(3) 0.6057(3) 0.53559(17) 0.0277(7) Uani 1 1 d . . . . .
O1 O 0.4576(2) 0.4358(2) 0.37762(16) 0.0210(6) Uani 1 1 d . . . . .
O3 O 0.3253(2) 0.7454(2) 0.41312(18) 0.0224(6) Uani 1 1 d . . . . .
C13 C 0.3854(4) 0.2566(4) 0.5960(3) 0.0287(10) Uani 1 1 d . . . . .
H13A H 0.351212 0.220184 0.631855 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.400271 0.317925 0.614495 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.447971 0.226048 0.582790 0.043 Uiso 1 1 calc GR . . . .
C3 C 0.0065(3) 0.5877(4) 0.3068(2) 0.0258(10) Uani 1 1 d . . . . .
C10 C 0.2688(3) 0.1879(3) 0.5070(2) 0.0206(8) Uani 1 1 d . . . . .
H10 H 0.276987 0.129974 0.529186 0.025 Uiso 1 1 calc R . . . .
C17 C 0.4713(3) 0.6197(3) 0.1300(2) 0.0202(8) Uani 1 1 d . . . . .
C24 C 0.5189(4) 0.3597(3) 0.2781(3) 0.0286(10) Uani 1 1 d . . . . .
H24A H 0.527743 0.404271 0.239546 0.034 Uiso 1 1 calc R . . . .
H24B H 0.516693 0.296808 0.258452 0.034 Uiso 1 1 calc R . . . .
C11 C 0.3185(3) 0.2653(3) 0.5327(2) 0.0205(9) Uani 1 1 d . . . . .
N1 N 0.2302(2) 0.4470(2) 0.4140(2) 0.0170(6) Uani 1 1 d . . . . .
C6 C -0.0097(4) 0.6862(4) 0.2809(3) 0.0355(13) Uani 1 1 d . . . . .
H6A H 0.007202 0.729620 0.318229 0.053 Uiso 1 1 calc GR . . . .
H6B H -0.080007 0.694397 0.267581 0.053 Uiso 1 1 calc GR . . . .
H6C H 0.033280 0.697708 0.240433 0.053 Uiso 1 1 calc GR . . . .
C19 C 0.5813(3) 0.6192(3) 0.2301(2) 0.0183(8) Uani 1 1 d . . . . .
C25 C 0.6033(4) 0.3688(4) 0.3318(3) 0.0344(12) Uani 1 1 d . . . . .
H25A H 0.640557 0.310309 0.336423 0.041 Uiso 1 1 calc R . . . .
H25B H 0.650660 0.418010 0.318216 0.041 Uiso 1 1 calc R . . . .
C8 C 0.1948(3) 0.2807(3) 0.4162(2) 0.0179(7) Uani 1 1 d . . . . .
H8 H 0.153236 0.284962 0.376132 0.022 Uiso 1 1 calc R . . . .
C22 C 0.4571(4) 0.6274(4) 0.0525(2) 0.0279(10) Uani 1 1 d . . . . .
H22A H 0.404570 0.672601 0.042476 0.042 Uiso 1 1 calc GR . . . .
H22B H 0.437372 0.567430 0.033586 0.042 Uiso 1 1 calc GR . . . .
H22C H 0.519939 0.647094 0.030734 0.042 Uiso 1 1 calc GR . . . .
C14 C 0.1531(4) 0.1134(3) 0.4199(3) 0.0281(9) Uani 1 1 d . . . . .
H14A H 0.177891 0.057739 0.442949 0.042 Uiso 1 1 calc GR . . . .
H14B H 0.165371 0.109017 0.369609 0.042 Uiso 1 1 calc GR . . . .
H14C H 0.081062 0.119681 0.428390 0.042 Uiso 1 1 calc GR . . . .
C23 C 0.4241(3) 0.3805(3) 0.3193(2) 0.0236(9) Uani 1 1 d . . . . .
H23A H 0.375466 0.414888 0.290355 0.028 Uiso 1 1 calc R . . . .
H23B H 0.392276 0.323037 0.335790 0.028 Uiso 1 1 calc R . . . .
C18 C 0.5671(3) 0.6238(3) 0.1578(2) 0.0189(8) Uani 1 1 d . . . . .
H18 H 0.623278 0.629830 0.127686 0.023 Uiso 1 1 calc R . . . .
C12 C 0.3058(3) 0.3493(3) 0.5002(2) 0.0194(8) Uani 1 1 d . . . . .
H12 H 0.340449 0.401331 0.517831 0.023 Uiso 1 1 calc R . . . .
C33 C 0.2918(4) 0.8966(3) 0.3716(3) 0.0304(11) Uani 1 1 d . . . . .
H33A H 0.225685 0.921443 0.385374 0.036 Uiso 1 1 calc R . . . .
H33B H 0.317271 0.932242 0.331286 0.036 Uiso 1 1 calc R . . . .
C21 C 0.6853(3) 0.6251(4) 0.2603(3) 0.0267(10) Uani 1 1 d . . . . .
H21A H 0.721830 0.568278 0.250032 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.681000 0.633611 0.310880 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.720728 0.677411 0.239476 0.040 Uiso 1 1 calc GR . . . .
C1 C 0.1532(3) 0.4554(3) 0.3608(2) 0.0195(8) Uani 1 1 d . . . . .
H1A H 0.089429 0.428914 0.377795 0.023 Uiso 1 1 calc R . . . .
H1B H 0.173570 0.421991 0.318116 0.023 Uiso 1 1 calc R . . . .
C9 C 0.2070(3) 0.1961(3) 0.4487(2) 0.0204(9) Uani 1 1 d . . . . .
C34 C 0.3650(4) 0.9005(3) 0.4321(3) 0.0379(13) Uani 1 1 d . . . . .
H34A H 0.350558 0.953355 0.463015 0.046 Uiso 1 1 calc R . . . .
H34B H 0.434936 0.904844 0.415332 0.046 Uiso 1 1 calc R . . . .
C2 C 0.2209(3) 0.5932(3) 0.2654(2) 0.0178(8) Uani 1 1 d . . . . .
H2A H 0.211758 0.541788 0.232184 0.021 Uiso 1 1 calc R . . . .
H2B H 0.207026 0.651774 0.240895 0.021 Uiso 1 1 calc R . . . .
C16 C 0.3886(3) 0.6104(3) 0.1738(2) 0.0176(8) Uani 1 1 d . . . . .
H16 H 0.323333 0.607898 0.154158 0.021 Uiso 1 1 calc R . . . .
C31 C 0.1695(4) 0.6253(4) 0.5413(3) 0.0319(11) Uani 1 1 d . . . . .
H31A H 0.129113 0.572447 0.524928 0.038 Uiso 1 1 calc R . . . .
H31B H 0.151766 0.680003 0.513117 0.038 Uiso 1 1 calc R . . . .
C20 C 0.4991(3) 0.6106(3) 0.2730(2) 0.0186(8) Uani 1 1 d . . . . .
H20 H 0.509247 0.608834 0.322000 0.022 Uiso 1 1 calc R . . . .
C32 C 0.2844(4) 0.7960(3) 0.3539(3) 0.0284(10) Uani 1 1 d . . . . .
H32A H 0.213677 0.778489 0.345939 0.034 Uiso 1 1 calc R . . . .
H32B H 0.323139 0.782307 0.311120 0.034 Uiso 1 1 calc R . . . .
C4 C -0.0143(4) 0.5189(4) 0.2482(3) 0.0353(12) Uani 1 1 d . . . . .
H4A H 0.031157 0.530867 0.209062 0.053 Uiso 1 1 calc GR . . . .
H4B H -0.083771 0.525552 0.232416 0.053 Uiso 1 1 calc GR . . . .
H4C H -0.003637 0.456257 0.265423 0.053 Uiso 1 1 calc GR . . . .
C30 C 0.1505(6) 0.6437(4) 0.6198(3) 0.0432(13) Uani 1 1 d . . . . .
H30A H 0.107462 0.698391 0.626598 0.052 Uiso 1 1 calc R . . . .
H30B H 0.118605 0.589975 0.642493 0.052 Uiso 1 1 calc R . . . .
C29 C 0.2547(6) 0.6599(5) 0.6481(3) 0.0498(17) Uani 1 1 d . . . . .
H29A H 0.274751 0.725018 0.642585 0.060 Uiso 1 1 calc R . . . .
H29B H 0.258972 0.642838 0.697972 0.060 Uiso 1 1 calc R . . . .
C7 C 0.2427(3) 0.3602(3) 0.4414(2) 0.0161(8) Uani 1 1 d . . . . .
N2 N 0.3222(3) 0.5930(3) 0.29396(19) 0.0169(7) Uani 1 1 d . . . . .
C5 C -0.0646(4) 0.5701(5) 0.3680(3) 0.0381(12) Uani 1 1 d . . . . .
H5A H -0.057873 0.506134 0.383429 0.057 Uiso 1 1 calc GR . . . .
H5B H -0.133771 0.581340 0.353126 0.057 Uiso 1 1 calc GR . . . .
H5C H -0.047789 0.611418 0.406621 0.057 Uiso 1 1 calc GR . . . .
C35 C 0.3464(4) 0.8099(3) 0.4692(3) 0.0279(9) Uani 1 1 d . . . . .
H35A H 0.406160 0.790612 0.495988 0.034 Uiso 1 1 calc R . . . .
H35B H 0.288633 0.814772 0.501381 0.034 Uiso 1 1 calc R . . . .
C26 C 0.5508(4) 0.3928(4) 0.3993(3) 0.0330(11) Uani 1 1 d . . . . .
H26A H 0.537534 0.336828 0.427190 0.040 Uiso 1 1 calc R . . . .
H26B H 0.591682 0.435789 0.427397 0.040 Uiso 1 1 calc R . . . .
C27 C 0.3178(5) 0.5988(5) 0.6046(3) 0.0439(15) Uani 1 1 d . . . . .
H27A H 0.388291 0.619962 0.604335 0.053 Uiso 1 1 calc R . . . .
H27B H 0.315412 0.534740 0.621942 0.053 Uiso 1 1 calc R . . . .
C15 C 0.4000(3) 0.6044(3) 0.2470(2) 0.0152(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 I1 3.2263(6) . ?
La1 P1 3.1918(11) . ?
La1 O2 2.552(3) . ?
La1 O1 2.537(3) . ?
La1 O3 2.571(3) . ?
La1 N1 2.405(3) . ?
La1 N2 2.402(4) . ?
P1 C3 1.869(5) . ?
P1 C1 1.858(4) . ?
P1 C2 1.848(4) . ?
O2 C31 1.427(7) . ?
O2 C27 1.451(6) . ?
O1 C23 1.448(5) . ?
O1 C26 1.453(5) . ?
O3 C32 1.459(6) . ?
O3 C35 1.453(5) . ?
C13 C11 1.513(6) . ?
C3 C6 1.532(8) . ?
C3 C4 1.531(8) . ?
C3 C5 1.531(7) . ?
C10 C11 1.397(6) . ?
C10 C9 1.394(6) . ?
C17 C22 1.503(6) . ?
C17 C18 1.387(6) . ?
C17 C16 1.395(6) . ?
C24 C25 1.533(8) . ?
C24 C23 1.521(6) . ?
C11 C12 1.381(6) . ?
N1 C1 1.453(5) . ?
N1 C7 1.378(5) . ?
C19 C18 1.401(6) . ?
C19 C21 1.507(6) . ?
C19 C20 1.377(6) . ?
C25 C26 1.512(8) . ?
C8 C9 1.389(6) . ?
C8 C7 1.407(6) . ?
C14 C9 1.506(6) . ?
C12 C7 1.415(6) . ?
C33 C34 1.517(8) . ?
C33 C32 1.505(7) . ?
C34 C35 1.518(7) . ?
C2 N2 1.460(5) . ?
C16 C15 1.413(6) . ?
C31 C30 1.550(7) . ?
C20 C15 1.417(6) . ?
C30 C29 1.512(10) . ?
C29 C27 1.481(9) . ?
N2 C15 1.385(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 La1 I1 163.20(2) . . ?
O2 La1 I1 83.70(9) . . ?
O2 La1 P1 92.20(9) . . ?
O2 La1 O3 76.74(11) . . ?
O1 La1 I1 80.65(7) . . ?
O1 La1 P1 113.88(7) . . ?
O1 La1 O2 130.13(11) . . ?
O1 La1 O3 146.05(11) . . ?
O3 La1 I1 82.96(7) . . ?
O3 La1 P1 80.24(7) . . ?
N1 La1 I1 139.91(8) . . ?
N1 La1 P1 55.18(9) . . ?
N1 La1 O2 84.41(12) . . ?
N1 La1 O1 78.26(11) . . ?
N1 La1 O3 130.71(11) . . ?
N2 La1 I1 122.66(8) . . ?
N2 La1 P1 54.16(9) . . ?
N2 La1 O2 141.70(13) . . ?
N2 La1 O1 84.63(11) . . ?
N2 La1 O3 79.55(12) . . ?
N2 La1 N1 88.82(12) . . ?
C3 P1 La1 173.93(15) . . ?
C1 P1 La1 76.38(14) . . ?
C1 P1 C3 103.9(2) . . ?
C2 P1 La1 79.67(13) . . ?
C2 P1 C3 106.1(2) . . ?
C2 P1 C1 101.0(2) . . ?
C31 O2 La1 119.9(3) . . ?
C31 O2 C27 109.8(4) . . ?
C27 O2 La1 129.8(3) . . ?
C23 O1 La1 118.7(2) . . ?
C23 O1 C26 104.2(3) . . ?
C26 O1 La1 137.0(3) . . ?
C32 O3 La1 124.6(3) . . ?
C35 O3 La1 126.6(3) . . ?
C35 O3 C32 108.8(3) . . ?
C6 C3 P1 107.8(4) . . ?
C4 C3 P1 112.9(3) . . ?
C4 C3 C6 110.4(4) . . ?
C5 C3 P1 107.2(3) . . ?
C5 C3 C6 108.5(4) . . ?
C5 C3 C4 109.9(5) . . ?
C9 C10 C11 119.6(4) . . ?
C18 C17 C22 119.6(4) . . ?
C18 C17 C16 120.2(4) . . ?
C16 C17 C22 120.2(4) . . ?
C23 C24 C25 104.2(4) . . ?
C10 C11 C13 119.7(4) . . ?
C12 C11 C13 120.6(4) . . ?
C12 C11 C10 119.7(4) . . ?
C1 N1 La1 115.0(2) . . ?
C7 N1 La1 126.5(3) . . ?
C7 N1 C1 115.5(3) . . ?
C18 C19 C21 120.1(4) . . ?
C20 C19 C18 119.2(4) . . ?
C20 C19 C21 120.7(4) . . ?
C26 C25 C24 104.7(4) . . ?
C9 C8 C7 121.4(4) . . ?
O1 C23 C24 104.7(4) . . ?
C17 C18 C19 120.2(4) . . ?
C11 C12 C7 122.1(4) . . ?
C32 C33 C34 104.5(4) . . ?
N1 C1 P1 107.7(3) . . ?
C10 C9 C14 120.5(4) . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 C14 119.1(4) . . ?
C33 C34 C35 102.8(4) . . ?
N2 C2 P1 105.4(3) . . ?
C17 C16 C15 121.2(4) . . ?
O2 C31 C30 105.6(5) . . ?
C19 C20 C15 122.7(4) . . ?
O3 C32 C33 106.9(4) . . ?
C29 C30 C31 103.0(5) . . ?
C27 C29 C30 103.2(5) . . ?
N1 C7 C8 124.5(4) . . ?
N1 C7 C12 118.6(4) . . ?
C8 C7 C12 116.8(4) . . ?
C2 N2 La1 120.7(3) . . ?
C15 N2 La1 122.5(3) . . ?
C15 N2 C2 116.8(3) . . ?
O3 C35 C34 104.2(4) . . ?
O1 C26 C25 104.6(4) . . ?
O2 C27 C29 104.0(5) . . ?
C16 C15 C20 116.5(4) . . ?
N2 C15 C16 124.9(4) . . ?
N2 C15 C20 118.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.980(16)
2 0.020(16)
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_labiampind_thf
_database_code_depnum_ccdc_archive 'CCDC 2328035'
loop_
_audit_author_name
_audit_author_address
'Aaron Tondreau'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2024-01-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H69 La N2 O2 P, 5.333(C0.75)'
_chemical_formula_sum            'C51 H69 La N2 O2 P'
_chemical_formula_weight         911.96
_chemical_absolute_configuration ?
_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      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   21.1393(6)
_cell_length_b                   21.1393(6)
_cell_length_c                   10.8270(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4838.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.15
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1791 before and 0.0754 after correction.
The Ratio of minimum to maximum transmission is 0.8977.
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    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            87253
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5801
_reflns_number_total             6246
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6246
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.067
_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)+(0.0593P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.98(2)
 0.02(2)
2. 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
3. Restrained distances
 C35-C36
 1.54 with sigma of 0.02
 C31-C32
 1.54 with sigma of 0.02
 C31-C30
 1.54 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
5. Others
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C17A)=Sof(H17C)=Sof(H17D)=1-FVAR(1)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18C)=Sof(H18D)=FVAR(1)
 Fixed Sof: C16(0.5) H16A(0.5) H16B(0.5) H13A(0.5) H13B(0.5) H14A(0.5)
 H14B(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C15(0.5) H15A(0.5) H15B(0.5) C36(0.0625)
 C29(0.5) C35(0.125) C28(0.5) C30(0.25) C31(0.25) C32(0.125) C34(0.125)
 C33(0.0625)
6.a Ternary CH refined with riding coordinates:
 C25(H25)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C16(H16A,H16B), C13(H13A,H13B), C14(H14A,H14B), C17(H17A,H17B),
 C18A(H18A,H18B), C18(H18C,H18D), C17A(H17C,H17D), C15(H15A,H15B)
6.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C8(H8), C23(H23)
6.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C26(H26A,H26B,H26C), C12(H12A,H12B,H12C), C24(H24A,H24B,
 H24C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.24239(2) 0.25761(2) 0.31890(3) 0.02628(10) Uani 1 2 d S T P A .
P1 P 0.15349(5) 0.34651(5) 0.54822(15) 0.0280(3) Uani 1 2 d S T P . .
O1 O 0.31589(16) 0.18411(16) 0.1953(4) 0.0453(12) Uani 1 2 d S T P . .
N1 N 0.27441(16) 0.33487(16) 0.4669(3) 0.0300(7) Uani 1 1 d . . . . .
O2 O 0.31373(14) 0.18627(14) 0.4670(4) 0.0349(10) Uani 1 2 d S T P . .
C19 C 0.1555(2) 0.3445(2) 0.2056(6) 0.0390(15) Uani 1 2 d S T P A .
C20 C 0.1368(2) 0.2851(2) 0.1575(4) 0.0368(10) Uani 1 1 d . . . . .
C1 C 0.23961(19) 0.35527(17) 0.5778(3) 0.0307(8) Uani 1 1 d . . . . .
H1A H 0.249668 0.399963 0.596781 0.037 Uiso 1 1 calc R U . . .
H1B H 0.252132 0.329024 0.649482 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4388(2) 0.3405(2) 0.3563(5) 0.0415(11) Uani 1 1 d . . . . .
C16 C 0.3220(5) 0.1144(4) 0.4590(9) 0.039(2) Uani 0.5 1 d . . P A -1
H16A H 0.281801 0.091787 0.474591 0.047 Uiso 0.5 1 calc R U P A -1
H16B H 0.339468 0.101225 0.378184 0.047 Uiso 0.5 1 calc R U P A -1
C10 C 0.3738(2) 0.3361(2) 0.3593(5) 0.0367(10) Uani 1 1 d . . . . .
H10 H 0.351646 0.327652 0.284758 0.044 Uiso 1 1 calc R U . . .
C21 C 0.1843(2) 0.2660(2) 0.0711(4) 0.0403(10) Uani 1 1 d . . . . .
C7 C 0.4397(2) 0.3655(2) 0.5730(5) 0.0413(11) Uani 1 1 d . . . . .
C2 C 0.1177(2) 0.3823(2) 0.6906(7) 0.0414(14) Uani 1 2 d S T P . .
C25 C 0.0712(2) 0.2571(2) 0.1740(4) 0.0472(11) Uani 1 1 d . . . . .
H25 H 0.074726 0.209972 0.172005 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3741(2) 0.3580(2) 0.5776(5) 0.0339(10) Uani 1 1 d . . . . .
H6 H 0.352723 0.362663 0.654318 0.041 Uiso 1 1 calc R U . . .
C13 C 0.3071(2) 0.1929(2) 0.5967(6) 0.0485(18) Uani 1 2 d S T P A .
H13A H 0.263025 0.183296 0.621334 0.058 Uiso 0.5 1 calc R U P . .
H13B H 0.316704 0.236975 0.621334 0.058 Uiso 0.5 1 calc R U P . .
C14 C 0.3521(3) 0.1479(3) 0.6604(7) 0.056(2) Uani 1 2 d S T P . .
H14A H 0.389863 0.170366 0.692068 0.067 Uiso 0.5 1 calc R U P A .
H14B H 0.331122 0.125538 0.729536 0.067 Uiso 0.5 1 calc R U P . .
C5 C 0.3389(2) 0.34366(18) 0.4706(5) 0.0302(9) Uani 1 1 d . . . . .
C8 C 0.4716(2) 0.3550(2) 0.4639(6) 0.0462(12) Uani 1 1 d . . . . .
H8 H 0.516453 0.357666 0.462254 0.055 Uiso 1 1 calc R U . . .
C3 C 0.1301(3) 0.4529(2) 0.6861(7) 0.0642(15) Uani 1 1 d . . . . .
H3A H 0.175590 0.460791 0.694541 0.096 Uiso 1 1 calc R U . . .
H3B H 0.107443 0.473730 0.753754 0.096 Uiso 1 1 calc R U . . .
H3C H 0.115298 0.469885 0.606934 0.096 Uiso 1 1 calc R U . . .
C23 C 0.2412(3) 0.2124(3) -0.0897(4) 0.0569(14) Uani 1 1 d . . . . .
H23 H 0.244907 0.178305 -0.146494 0.068 Uiso 1 1 calc R U . . .
C26 C 0.0393(2) 0.2766(3) 0.2950(5) 0.0511(13) Uani 1 1 d . . . . .
H26A H 0.064979 0.262200 0.364954 0.077 Uiso 1 1 calc R U . . .
H26B H -0.002783 0.257223 0.299771 0.077 Uiso 1 1 calc R U . . .
H26C H 0.035167 0.322721 0.297897 0.077 Uiso 1 1 calc R U . . .
C12 C 0.4760(3) 0.3313(4) 0.2376(6) 0.0688(18) Uani 1 1 d . . . . .
H12A H 0.490266 0.287293 0.231985 0.103 Uiso 1 1 calc R U . . .
H12B H 0.512730 0.359533 0.237479 0.103 Uiso 1 1 calc R U . . .
H12C H 0.448879 0.341134 0.166659 0.103 Uiso 1 1 calc R U . . .
C24 C 0.1414(4) 0.1614(3) -0.0178(6) 0.0650(18) Uani 1 1 d . . . . .
H24A H 0.134524 0.143815 0.064831 0.098 Uiso 1 1 calc R U . . .
H24B H 0.156673 0.127964 -0.073081 0.098 Uiso 1 1 calc R U . . .
H24C H 0.101549 0.178458 -0.049745 0.098 Uiso 1 1 calc R U . . .
C4 C 0.1444(3) 0.3556(3) 0.8125(8) 0.081(4) Uani 1 2 d S T P . .
H4A H 0.190648 0.358963 0.811952 0.122 Uiso 0.5 1 calc R U P B -1
H4B H 0.132193 0.311070 0.820766 0.122 Uiso 0.5 1 calc R U P B -1
H4C H 0.127356 0.379769 0.882140 0.122 Uiso 0.5 1 calc R U P B -1
C22 C 0.1900(3) 0.2135(3) -0.0110(5) 0.0497(13) Uani 1 1 d . . . . .
C11 C 0.4740(2) 0.3855(3) 0.6879(7) 0.0634(16) Uani 1 1 d . . . . .
H11A H 0.469296 0.431260 0.699248 0.095 Uiso 1 1 calc R U . . .
H11B H 0.519009 0.375027 0.679950 0.095 Uiso 1 1 calc R U . . .
H11C H 0.456240 0.363345 0.759373 0.095 Uiso 1 1 calc R U . . .
C27 C 0.0283(3) 0.2785(4) 0.0666(5) 0.074(2) Uani 1 1 d . . . . .
H27A H 0.022723 0.324490 0.069993 0.111 Uiso 1 1 calc R U . . .
H27B H -0.012971 0.257757 0.073759 0.111 Uiso 1 1 calc R U . . .
H27C H 0.047956 0.266836 -0.012160 0.111 Uiso 1 1 calc R U . . .
C17 C 0.3765(8) 0.1928(7) 0.1902(14) 0.044(3) Uani 0.468(17) 1 d . . P C 1
H17A H 0.398093 0.177096 0.265288 0.052 Uiso 0.468(17) 1 calc R U P C 1
H17B H 0.387414 0.237845 0.176814 0.052 Uiso 0.468(17) 1 calc R U P C 1
C18A C 0.4063(4) 0.1321(5) 0.1342(12) 0.042(3) Uani 0.532(17) 1 d . . P C 2
H18A H 0.432599 0.126754 0.059224 0.050 Uiso 0.532(17) 1 calc R U P C 2
H18B H 0.434075 0.125281 0.206623 0.050 Uiso 0.532(17) 1 calc R U P C 2
C18 C 0.3945(6) 0.1451(5) 0.0569(13) 0.042(3) Uani 0.468(17) 1 d . . P C 1
H18C H 0.392567 0.170593 -0.019658 0.051 Uiso 0.468(17) 1 calc R U P C 1
H18D H 0.437115 0.126044 0.064092 0.051 Uiso 0.468(17) 1 calc R U P C 1
C17A C 0.3813(5) 0.2024(6) 0.1378(14) 0.037(3) Uani 0.532(17) 1 d . . P C 2
H17C H 0.406709 0.230055 0.192363 0.044 Uiso 0.532(17) 1 calc R U P C 2
H17D H 0.377367 0.221464 0.054657 0.044 Uiso 0.532(17) 1 calc R U P C 2
C15 C 0.3687(15) 0.1045(12) 0.5618(11) 0.148(14) Uani 0.5 1 d . U P A -1
H15A H 0.366737 0.060304 0.591682 0.178 Uiso 0.5 1 calc R U P A -1
H15B H 0.412198 0.113109 0.532323 0.178 Uiso 0.5 1 calc R U P A -1
C36 C 0.000000 0.500000 -0.012(3) 0.027(6) Uiso 0.25 4 d DS . P D 1
C29 C 0.4439(11) 0.4791(15) 0.034(2) 0.105(6) Uiso 0.5 1 d . . P . .
C35 C -0.0370(15) 0.4630(15) 0.079(4) 0.097(15) Uiso 0.25 2 d DS . P D 1
C28 C 0.469(3) 0.457(2) -0.024(5) 0.194(16) Uiso 0.5 1 d . . P . .
C30 C 0.0235(10) 0.4765(10) 0.344(3) 0.119(10) Uiso 0.5 2 d DS . P E 2
C31 C 0.0085(14) 0.4650(15) 0.206(2) 0.090(10) Uiso 0.25 1 d D . P E 2
C32 C 0.0180(19) 0.4820(19) 0.068(3) 0.114(19) Uiso 0.25 2 d DS . P E 2
C34 C -0.0358(15) 0.4642(15) 0.180(5) 0.080(11) Uiso 0.25 2 d S . P D 1
C33 C 0.000000 0.500000 0.260(4) 0.045(9) Uiso 0.25 4 d S . P D 1


_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 O1 2.573(5) . ?
La1 N1 2.386(3) 7 ?
La1 N1 2.386(3) . ?
La1 O2 2.668(4) . ?
La1 C19 2.872(6) . ?
La1 C20 2.894(4) . ?
La1 C20 2.894(4) 7 ?
La1 C21 2.956(4) . ?
La1 C21 2.956(4) 7 ?
P1 C1 1.858(4) 7 ?
P1 C1 1.858(4) . ?
P1 C2 1.876(7) . ?
O1 C17 1.296(16) 7 ?
O1 C17 1.296(16) . ?
O1 C17A 1.564(12) . ?
O1 C17A 1.564(12) 7 ?
N1 C1 1.472(5) . ?
N1 C5 1.377(5) . ?
O2 C16 1.532(10) . ?
O2 C13 1.419(7) . ?
C19 C20 1.415(6) . ?
C19 C20 1.415(6) 7 ?
C20 C21 1.431(7) . ?
C20 C25 1.517(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C9 C10 1.377(6) . ?
C9 C8 1.391(7) . ?
C9 C12 1.519(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.50(2) . ?
C10 H10 0.9500 . ?
C10 C5 1.423(7) . ?
C21 C21 1.484(9) 7 ?
C21 C22 1.426(7) . ?
C7 C6 1.397(6) . ?
C7 C8 1.379(7) . ?
C7 C11 1.501(8) . ?
C2 C3 1.517(6) . ?
C2 C3 1.517(6) 7 ?
C2 C4 1.542(11) . ?
C25 H25 1.0000 . ?
C25 C26 1.530(7) . ?
C25 C27 1.543(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.409(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.513(9) . ?
C14 H14A 0.9900 . ?
C14 H14A 0.9901 7 ?
C14 H14B 0.9899 7 ?
C14 H14B 0.9900 . ?
C14 C15 1.450(15) . ?
C8 H8 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C23 C23 1.387(13) 7 ?
C23 H23 0.9500 . ?
C23 C22 1.379(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C22 1.508(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.80(2) . ?
C18A C18A 1.148(18) 7 ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C17A 1.578(15) . ?
C18 C18 1.18(2) 7 ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C36 C35 1.48(3) 6_565 ?
C36 C35 1.48(3) . ?
C29 C29 1.94(4) 2_565 ?
C29 C29 1.94(4) 3_655 ?
C29 C28 1.13(5) 2_565 ?
C29 C28 0.95(5) . ?
C35 C34 1.09(6) . ?
C28 C28 1.66(6) 3_655 ?
C28 C28 1.66(6) 2_565 ?
C30 C30 1.41(6) 6_565 ?
C30 C31 1.55(2) . ?
C30 C31 1.55(2) 7 ?
C31 C31 1.52(6) 6_565 ?
C31 C31 1.30(6) 8_455 ?
C31 C31 0.79(6) 7 ?
C31 C32 1.95(4) 6_565 ?
C31 C32 1.55(3) . ?
C32 C32 1.08(11) 6_565 ?
C34 C33 1.38(6) . ?

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
O1 La1 O2 68.28(13) . . ?
O1 La1 C19 123.36(18) . . ?
O1 La1 C20 105.84(14) . 7 ?
O1 La1 C20 105.84(14) . . ?
O1 La1 C21 79.32(14) . 7 ?
O1 La1 C21 79.32(14) . . ?
N1 La1 O1 126.26(10) 7 . ?
N1 La1 O1 126.26(10) . . ?
N1 La1 N1 86.40(16) . 7 ?
N1 La1 O2 79.81(11) 7 . ?
N1 La1 O2 79.81(11) . . ?
N1 La1 C19 91.76(13) 7 . ?
N1 La1 C19 91.76(13) . . ?
N1 La1 C20 119.13(13) 7 7 ?
N1 La1 C20 119.13(13) . . ?
N1 La1 C20 86.25(13) 7 . ?
N1 La1 C20 86.25(13) . 7 ?
N1 La1 C21 133.34(13) . . ?
N1 La1 C21 110.03(12) . 7 ?
N1 La1 C21 110.03(12) 7 . ?
N1 La1 C21 133.34(13) 7 7 ?
O2 La1 C19 168.37(16) . . ?
O2 La1 C20 155.84(9) . . ?
O2 La1 C20 155.84(9) . 7 ?
O2 La1 C21 144.49(12) . . ?
O2 La1 C21 144.49(13) . 7 ?
C19 La1 C20 28.41(12) . 7 ?
C19 La1 C20 28.41(12) . . ?
C19 La1 C21 46.24(17) . . ?
C19 La1 C21 46.24(17) . 7 ?
C20 La1 C20 47.58(18) . 7 ?
C20 La1 C21 47.32(13) 7 . ?
C20 La1 C21 47.32(13) . 7 ?
C20 La1 C21 28.30(13) 7 7 ?
C20 La1 C21 28.30(13) . . ?
C21 La1 C21 29.09(18) . 7 ?
C1 P1 C1 99.5(2) 7 . ?
C1 P1 C2 102.30(18) . . ?
C1 P1 C2 102.30(18) 7 . ?
C17 O1 La1 122.3(7) . . ?
C17 O1 La1 122.3(7) 7 . ?
C17 O1 C17 106.2(14) 7 . ?
C17 O1 C17A 22.2(6) 7 7 ?
C17 O1 C17A 110.7(7) . 7 ?
C17A O1 La1 126.2(4) . . ?
C17A O1 La1 126.2(4) 7 . ?
C17A O1 C17A 106.2(9) . 7 ?
C1 N1 La1 127.3(2) . . ?
C5 N1 La1 113.1(3) . . ?
C5 N1 C1 115.6(4) . . ?
C16 O2 La1 126.3(4) . . ?
C13 O2 La1 118.9(4) . . ?
C13 O2 C16 99.5(5) . . ?
C20 C19 La1 76.7(3) . . ?
C20 C19 La1 76.7(3) 7 . ?
C20 C19 C20 111.2(6) . 7 ?
C19 C20 La1 74.9(3) . . ?
C19 C20 C21 107.1(4) . . ?
C19 C20 C25 123.9(5) . . ?
C21 C20 La1 78.2(2) . . ?
C21 C20 C25 127.5(4) . . ?
C25 C20 La1 123.7(3) . . ?
P1 C1 H1A 110.0 . . ?
P1 C1 H1B 110.0 . . ?
N1 C1 P1 108.7(2) . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 C12 121.8(5) . . ?
C8 C9 C12 118.6(4) . . ?
O2 C16 H16A 111.8 . . ?
O2 C16 H16B 111.8 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 O2 99.9(11) . . ?
C15 C16 H16A 111.8 . . ?
C15 C16 H16B 111.8 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C5 122.0(5) . . ?
C5 C10 H10 119.0 . . ?
C20 C21 La1 73.5(2) . . ?
C20 C21 C21 107.3(3) . 7 ?
C21 C21 La1 75.46(9) 7 . ?
C22 C21 La1 119.0(3) . . ?
C22 C21 C20 133.2(5) . . ?
C22 C21 C21 119.4(3) . 7 ?
C6 C7 C11 118.9(5) . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 C11 121.2(4) . . ?
C3 C2 P1 107.5(4) . . ?
C3 C2 P1 107.5(4) 7 . ?
C3 C2 C3 109.8(6) 7 . ?
C3 C2 C4 108.9(4) . . ?
C3 C2 C4 108.9(4) 7 . ?
C4 C2 P1 114.1(4) . . ?
C20 C25 H25 108.6 . . ?
C20 C25 C26 113.6(4) . . ?
C20 C25 C27 109.5(4) . . ?
C26 C25 H25 108.6 . . ?
C26 C25 C27 107.9(4) . . ?
C27 C25 H25 108.6 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
O2 C13 H13A 109.9 . . ?
O2 C13 H13B 109.9 . . ?
O2 C13 C14 109.1(6) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14A 111.29(9) . 7 ?
C13 C14 H14B 111.3 . . ?
C13 C14 H14B 111.3(3) . 7 ?
H14A C14 H14A 130.8 . 7 ?
H14A C14 H14B 109.2 . . ?
H14A C14 H14B 109.2 7 7 ?
H14A C14 H14B 30.5 . 7 ?
H14B C14 H14A 30.5 . 7 ?
H14B C14 H14B 81.7 . 7 ?
C15 C14 C13 102.4(7) . . ?
C15 C14 H14A 111.3 . . ?
C15 C14 H14A 82.0(14) . 7 ?
C15 C14 H14B 111.3 . . ?
C15 C14 H14B 136.4(12) . 7 ?
N1 C5 C10 118.3(4) . . ?
N1 C5 C6 125.1(4) . . ?
C6 C5 C10 116.6(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C23 C23 H23 118.6 7 . ?
C22 C23 C23 122.9(3) . 7 ?
C22 C23 H23 118.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C21 C22 C24 122.9(5) . . ?
C23 C22 C21 117.7(5) . . ?
C23 C22 C24 119.4(5) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C17 H17A 111.9 . . ?
O1 C17 H17B 111.9 . . ?
O1 C17 C18 99.4(11) . . ?
H17A C17 H17B 109.6 . . ?
C18 C17 H17A 111.9 . . ?
C18 C17 H17B 111.9 . . ?
C18A C18A H18A 108.4 7 . ?
C18A C18A H18B 108.4 7 . ?
C18A C18A C17A 115.4(5) 7 . ?
H18A C18A H18B 107.5 . . ?
C17A C18A H18A 108.4 . . ?
C17A C18A H18B 108.4 . . ?
C17 C18 H18C 110.9 . . ?
C17 C18 H18D 110.9 . . ?
C18 C18 C17 104.3(6) 7 . ?
C18 C18 H18C 110.9 7 . ?
C18 C18 H18D 110.9 7 . ?
H18C C18 H18D 108.9 . . ?
O1 C17A C18A 94.2(9) . . ?
O1 C17A H17C 112.9 . . ?
O1 C17A H17D 112.9 . . ?
C18A C17A H17C 112.9 . . ?
C18A C17A H17D 112.9 . . ?
H17C C17A H17D 110.3 . . ?
C16 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
C14 C15 C16 107.4(10) . . ?
C14 C15 H15A 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C35 C36 C35 97(5) . 6_565 ?
C29 C29 C29 81.6(11) 2_565 3_655 ?
C28 C29 C29 86(3) . 2_565 ?
C28 C29 C29 24(3) . 3_655 ?
C28 C29 C29 20(3) 2_565 2_565 ?
C28 C29 C29 97(3) 2_565 3_655 ?
C28 C29 C28 105(5) . 2_565 ?
C34 C35 C36 130(5) . . ?
C29 C28 C29 137(5) . 3_655 ?
C29 C28 C28 34(3) 3_655 3_655 ?
C29 C28 C28 41(3) . 2_565 ?
C29 C28 C28 104(5) . 3_655 ?
C29 C28 C28 114(3) 3_655 2_565 ?
C28 C28 C28 84(2) 2_565 3_655 ?
C30 C30 C31 88.1(17) 6_565 . ?
C30 C30 C31 88.1(17) 6_565 7 ?
C31 C30 C31 30(2) . 7 ?
C31 C31 C30 91.9(17) 8_455 . ?
C31 C31 C30 84.0(17) 6_565 . ?
C31 C31 C30 75.2(12) 7 . ?
C31 C31 C31 59(2) 7 6_565 ?
C31 C31 C31 31(2) 8_455 6_565 ?
C31 C31 C32 79(2) 6_565 . ?
C31 C31 C32 86(2) 8_455 . ?
C31 C31 C32 75.2(12) 7 . ?
C32 C31 C30 150(2) . . ?
C31 C32 C31 50(2) . 6_565 ?
C31 C32 C31 42(2) 7 6_565 ?
C31 C32 C31 30(2) 7 . ?
C32 C32 C31 94(2) 6_565 7 ?
C32 C32 C31 94(2) 6_565 . ?
C32 C32 C31 52.4(15) 6_565 6_565 ?
C35 C34 C33 131(5) . . ?
C34 C33 C34 102(5) 6_565 . ?

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 O1 C17 C18 -162.4(6) . . . . ?
La1 O1 C17A C18A 157.1(6) . . . . ?
La1 N1 C1 P1 -29.5(4) . . . . ?
La1 N1 C5 C10 32.2(5) . . . . ?
La1 N1 C5 C6 -145.9(3) . . . . ?
La1 O2 C16 C15 177.8(11) . . . . ?
La1 O2 C13 C14 180.000(2) . . . . ?
La1 C19 C20 C21 -72.3(3) . . . . ?
La1 C19 C20 C25 120.8(4) . . . . ?
La1 C20 C21 C21 -68.49(10) . . . 7 ?
La1 C20 C21 C22 114.5(5) . . . . ?
La1 C20 C25 C26 63.2(5) . . . . ?
La1 C20 C25 C27 -176.2(4) . . . . ?
La1 C21 C22 C23 -90.7(5) . . . . ?
La1 C21 C22 C24 91.6(6) . . . . ?
O1 C17 C18 C18 -28.5(9) . . . 7 ?
O2 C16 C15 C14 37(2) . . . . ?
O2 C13 C14 C15 -16.4(16) . . . . ?
C19 C20 C21 La1 70.0(3) . . . . ?
C19 C20 C21 C21 1.5(4) . . . 7 ?
C19 C20 C21 C22 -175.5(5) . . . . ?
C19 C20 C25 C26 -31.0(6) . . . . ?
C19 C20 C25 C27 89.7(6) . . . . ?
C20 C19 C20 La1 69.8(4) 7 . . . ?
C20 C19 C20 C21 -2.6(7) 7 . . . ?
C20 C19 C20 C25 -169.5(3) 7 . . . ?
C20 C21 C22 C23 175.1(5) . . . . ?
C20 C21 C22 C24 -2.6(8) . . . . ?
C1 P1 C1 N1 80.8(3) 7 . . . ?
C1 P1 C2 C3 69.5(4) . . . . ?
C1 P1 C2 C3 172.3(4) 7 . . . ?
C1 P1 C2 C3 -69.5(4) 7 . . 7 ?
C1 P1 C2 C3 -172.3(4) . . . 7 ?
C1 P1 C2 C4 -51.38(13) . . . . ?
C1 P1 C2 C4 51.38(13) 7 . . . ?
C1 N1 C5 C10 -168.6(4) . . . . ?
C1 N1 C5 C6 13.4(6) . . . . ?
C9 C10 C5 N1 -176.3(4) . . . . ?
C9 C10 C5 C6 1.9(6) . . . . ?
C16 O2 C13 C14 39.0(4) . . . . ?
C10 C9 C8 C7 -0.6(8) . . . . ?
C21 C20 C25 C26 164.9(4) . . . . ?
C21 C20 C25 C27 -74.5(6) . . . . ?
C21 C21 C22 C23 -1.7(6) 7 . . . ?
C21 C21 C22 C24 -179.4(4) 7 . . . ?
C7 C6 C5 N1 179.3(4) . . . . ?
C7 C6 C5 C10 1.2(6) . . . . ?
C2 P1 C1 N1 -174.3(3) . . . . ?
C25 C20 C21 La1 -123.7(4) . . . . ?
C25 C20 C21 C21 167.8(4) . . . 7 ?
C25 C20 C21 C22 -9.2(8) . . . . ?
C6 C7 C8 C9 3.7(7) . . . . ?
C13 O2 C16 C15 -45.3(13) . . . . ?
C13 C14 C15 C16 -14(2) . . . . ?
C5 N1 C1 P1 174.7(3) . . . . ?
C8 C9 C10 C5 -2.3(7) . . . . ?
C8 C7 C6 C5 -4.0(7) . . . . ?
C23 C23 C22 C21 1.7(6) 7 . . . ?
C23 C23 C22 C24 179.5(4) 7 . . . ?
C12 C9 C10 C5 179.0(5) . . . . ?
C12 C9 C8 C7 178.2(5) . . . . ?
C11 C7 C6 C5 175.4(4) . . . . ?
C11 C7 C8 C9 -175.7(5) . . . . ?
C17 O1 C17 C18 50.4(15) 7 . . . ?
C18A C18A C17A O1 22.7(10) 7 . . . ?
C17A O1 C17A C18A -35.5(15) 7 . . . ?
C36 C35 C34 C33 0.000(15) . . . . ?
C29 C29 C28 C29 77(7) 2_565 . . 3_655 ?
C29 C29 C28 C28 -72(4) 3_655 . . 2_565 ?
C29 C29 C28 C28 -8(5) 3_655 . . 3_655 ?
C29 C29 C28 C28 69(3) 2_565 . . 3_655 ?
C29 C29 C28 C28 5(3) 2_565 . . 2_565 ?
C35 C36 C35 C34 0.000(9) 6_565 . . . ?
C35 C34 C33 C34 0.000(15) . . . 6_565 ?
C28 C29 C28 C29 72(4) 2_565 . . 3_655 ?
C28 C29 C28 C28 64(4) 2_565 . . 3_655 ?
C30 C30 C31 C31 30(2) 6_565 . . 6_565 ?
C30 C30 C31 C31 0.000(7) 6_565 . . 8_455 ?
C30 C30 C31 C31 89.5(5) 6_565 . . 7 ?
C30 C30 C31 C32 85(7) 6_565 . . . ?
C30 C30 C31 C32 34(3) 6_565 . . 6_565 ?
C30 C31 C32 C31 -56(6) . . . 6_565 ?
C30 C31 C32 C31 4(7) . . . 7 ?
C30 C31 C32 C31 -87(6) . . . 8_455 ?
C30 C31 C32 C32 -87(6) . . . 6_565 ?
C31 C30 C31 C31 -89.5(5) 7 . . 8_455 ?
C31 C30 C31 C31 -59(2) 7 . . 6_565 ?
C31 C30 C31 C32 -56(3) 7 . . 6_565 ?
C31 C30 C31 C32 -4(7) 7 . . . ?
C31 C31 C32 C31 -60(2) 7 . . 6_565 ?
C31 C31 C32 C31 60(2) 6_565 . . 7 ?
C31 C31 C32 C31 31(2) 8_455 . . 6_565 ?
C31 C31 C32 C31 91.1(7) 8_455 . . 7 ?
C31 C31 C32 C31 -31(2) 6_565 . . 8_455 ?
C31 C31 C32 C31 -91.1(7) 7 . . 8_455 ?
C31 C31 C32 C32 0.000(10) 8_455 . . 6_565 ?
C31 C31 C32 C32 -91.1(7) 7 . . 6_565 ?
C31 C31 C32 C32 -31(2) 6_565 . . 6_565 ?
C32 C31 C32 C31 0.000(15) 6_565 . . 8_455 ?
C32 C31 C32 C31 91.1(7) 6_565 . . 7 ?
C32 C31 C32 C31 31(2) 6_565 . . 6_565 ?

_olex2_exptl_crystal_mounting_method 'Krytox on a nylon loop.'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.98(2)
2 0.02(2)
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lubiampind
_database_code_depnum_ccdc_archive 'CCDC 2328036'
loop_
_audit_author_name
_audit_author_address
'Aaron Tondreau'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2021-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H62 Lu N2 O P, C4 H8 O'
_chemical_formula_sum            'C47 H70 Lu N2 O2 P'
_chemical_formula_weight         900.99
_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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   10.0585(4)
_cell_length_b                   28.9336(10)
_cell_length_c                   15.5726(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.117(2)
_cell_angle_gamma                90
_cell_volume                     4474.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1431 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.8736.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            99041
_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         28.283
_diffrn_reflns_theta_min         1.933
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10065
_reflns_number_total             11121
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.714
_refine_diff_density_min         -2.602
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         11121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.237
_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)+(0.0177P)²+11.7801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C43(H43A,H43B), C42(H42A,H42B), C41(H41A,H41B),
 C40(H40A,H40B), C46(H46A,H46B), C45(H45A,H45B), C44(H44A,H44B), C47(H47A,H47B)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C35(H35), C36(H36), C16(H16), C18(H18), C20(H20), C8(H8), C10(H10),
 C12(H12)
2.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C6(H6A,H6B,H6C), C5(H5A,
 H5B,H5C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.22886(2) 0.37863(2) 0.24722(2) 0.01122(4) Uani 1 1 d . . . . .
P1 P -0.01971(8) 0.41955(3) 0.16917(5) 0.01471(16) Uani 1 1 d . . . . .
O1 O 0.2711(2) 0.32585(8) 0.35547(14) 0.0158(4) Uani 1 1 d . . . . .
O2 O 0.8010(4) 0.23048(11) 0.3436(3) 0.0542(10) Uani 1 1 d . . . . .
C23 C 0.3324(3) 0.42752(10) 0.13370(19) 0.0125(6) Uani 1 1 d . . . . .
H23 H 0.271500 0.444105 0.091918 0.015 Uiso 1 1 calc R . . . .
N2 N 0.0682(3) 0.33311(9) 0.17829(17) 0.0142(5) Uani 1 1 d . . . . .
N1 N 0.1073(3) 0.41646(9) 0.32996(17) 0.0143(5) Uani 1 1 d . . . . .
C25 C 0.4804(3) 0.41047(10) 0.2561(2) 0.0132(6) Uani 1 1 d . . . . .
C26 C 0.4701(3) 0.37042(10) 0.1989(2) 0.0124(6) Uani 1 1 d . . . . .
C27 C 0.3748(3) 0.38167(11) 0.12237(19) 0.0133(6) Uani 1 1 d . . . . .
C31 C 0.3395(3) 0.35433(11) 0.0382(2) 0.0175(6) Uani 1 1 d . . . . .
H31 H 0.341078 0.320694 0.053106 0.021 Uiso 1 1 calc R . . . .
C32 C 0.1993(3) 0.36615(12) -0.0106(2) 0.0208(7) Uani 1 1 d . . . . .
H32A H 0.131523 0.358831 0.026190 0.031 Uiso 1 1 calc GR . . . .
H32B H 0.181467 0.348024 -0.064318 0.031 Uiso 1 1 calc GR . . . .
H32C H 0.195058 0.399169 -0.024772 0.031 Uiso 1 1 calc GR . . . .
C33 C 0.4439(4) 0.36293(15) -0.0217(2) 0.0301(8) Uani 1 1 d . . . . .
H33A H 0.441566 0.395540 -0.038899 0.045 Uiso 1 1 calc GR . . . .
H33B H 0.423149 0.343531 -0.073727 0.045 Uiso 1 1 calc GR . . . .
H33C H 0.533818 0.355211 0.009074 0.045 Uiso 1 1 calc GR . . . .
C24 C 0.3921(3) 0.44558(10) 0.2150(2) 0.0117(5) Uani 1 1 d . . . . .
C28 C 0.3809(3) 0.49586(11) 0.2410(2) 0.0151(6) Uani 1 1 d . . . . .
H28 H 0.413992 0.498293 0.304893 0.018 Uiso 1 1 calc R . . . .
C29 C 0.4726(3) 0.52561(11) 0.1940(2) 0.0211(7) Uani 1 1 d . . . . .
H29A H 0.566273 0.515711 0.210929 0.032 Uiso 1 1 calc GR . . . .
H29B H 0.463854 0.558107 0.209915 0.032 Uiso 1 1 calc GR . . . .
H29C H 0.446421 0.522056 0.130990 0.032 Uiso 1 1 calc GR . . . .
C30 C 0.2364(3) 0.51436(12) 0.2239(2) 0.0195(7) Uani 1 1 d . . . . .
H30A H 0.200863 0.511854 0.161720 0.029 Uiso 1 1 calc GR . . . .
H30B H 0.235812 0.546831 0.241721 0.029 Uiso 1 1 calc GR . . . .
H30C H 0.179982 0.496223 0.257256 0.029 Uiso 1 1 calc GR . . . .
C34 C 0.5566(3) 0.33134(11) 0.2206(2) 0.0158(6) Uani 1 1 d . . . . .
C39 C 0.5530(4) 0.28891(12) 0.1641(2) 0.0234(7) Uani 1 1 d . . . . .
H39A H 0.573947 0.297596 0.106879 0.035 Uiso 1 1 calc GR . . . .
H39B H 0.463096 0.275040 0.157233 0.035 Uiso 1 1 calc GR . . . .
H39C H 0.619751 0.266519 0.191401 0.035 Uiso 1 1 calc GR . . . .
C35 C 0.6496(3) 0.33409(12) 0.2955(2) 0.0190(6) Uani 1 1 d . . . . .
H35 H 0.709551 0.308919 0.310331 0.023 Uiso 1 1 calc R . . . .
C36 C 0.6593(3) 0.37286(11) 0.3511(2) 0.0181(6) Uani 1 1 d . . . . .
H36 H 0.724409 0.372571 0.402462 0.022 Uiso 1 1 calc R . . . .
C37 C 0.5793(3) 0.41052(11) 0.3340(2) 0.0172(6) Uani 1 1 d . . . . .
C38 C 0.6025(3) 0.45233(12) 0.3940(2) 0.0194(7) Uani 1 1 d . . . . .
H38A H 0.670586 0.444801 0.444287 0.029 Uiso 1 1 calc GR . . . .
H38B H 0.517982 0.460677 0.413873 0.029 Uiso 1 1 calc GR . . . .
H38C H 0.633824 0.478412 0.362349 0.029 Uiso 1 1 calc GR . . . .
C2 C -0.0579(3) 0.35770(11) 0.1474(2) 0.0180(6) Uani 1 1 d . . . . .
H2A H -0.130191 0.347207 0.179236 0.022 Uiso 1 1 calc R . . . .
H2B H -0.086993 0.352341 0.084485 0.022 Uiso 1 1 calc R . . . .
C15 C 0.0671(3) 0.28671(11) 0.1603(2) 0.0167(6) Uani 1 1 d . . . . .
C16 C -0.0425(4) 0.26272(12) 0.1120(2) 0.0249(7) Uani 1 1 d . . . . .
H16 H -0.122126 0.279307 0.090035 0.030 Uiso 1 1 calc R . . . .
C17 C -0.0370(4) 0.21559(14) 0.0958(3) 0.0315(9) Uani 1 1 d . . . . .
C21 C -0.1558(5) 0.19209(16) 0.0413(4) 0.0522(14) Uani 1 1 d . . . . .
H21A H -0.172545 0.206244 -0.016572 0.078 Uiso 1 1 calc GR . . . .
H21B H -0.235723 0.195651 0.069428 0.078 Uiso 1 1 calc GR . . . .
H21C H -0.136055 0.159154 0.035786 0.078 Uiso 1 1 calc GR . . . .
C18 C 0.0766(4) 0.19037(13) 0.1290(3) 0.0302(8) Uani 1 1 d . . . . .
H18 H 0.079503 0.158051 0.118677 0.036 Uiso 1 1 calc R . . . .
C19 C 0.1869(4) 0.21260(12) 0.1778(2) 0.0220(7) Uani 1 1 d . . . . .
C22 C 0.3094(4) 0.18504(13) 0.2171(3) 0.0305(8) Uani 1 1 d . . . . .
H22A H 0.381408 0.206221 0.241944 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.340338 0.166169 0.171886 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.285879 0.164886 0.263002 0.046 Uiso 1 1 calc GR . . . .
C20 C 0.1820(3) 0.25965(11) 0.1908(2) 0.0184(6) Uani 1 1 d . . . . .
H20 H 0.259184 0.274583 0.221626 0.022 Uiso 1 1 calc R . . . .
C1 C -0.0307(3) 0.42595(12) 0.2861(2) 0.0181(6) Uani 1 1 d . . . . .
H1A H -0.059036 0.457620 0.299117 0.022 Uiso 1 1 calc R . . . .
H1B H -0.095276 0.403523 0.304165 0.022 Uiso 1 1 calc R . . . .
C7 C 0.1338(3) 0.42292(10) 0.4188(2) 0.0159(6) Uani 1 1 d . . . . .
C8 C 0.2679(3) 0.41812(11) 0.4602(2) 0.0173(6) Uani 1 1 d . . . . .
H8 H 0.335851 0.412226 0.425664 0.021 Uiso 1 1 calc R . . . .
C9 C 0.3045(4) 0.42167(11) 0.5496(2) 0.0197(7) Uani 1 1 d . . . . .
C13 C 0.4498(4) 0.41537(13) 0.5902(2) 0.0261(8) Uani 1 1 d . . . . .
H13A H 0.490946 0.391339 0.558663 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.454406 0.406147 0.651156 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.498418 0.444530 0.587196 0.039 Uiso 1 1 calc GR . . . .
C10 C 0.2046(4) 0.43145(11) 0.6003(2) 0.0221(7) Uani 1 1 d . . . . .
H10 H 0.228255 0.434373 0.661566 0.026 Uiso 1 1 calc R . . . .
C11 C 0.0718(4) 0.43689(11) 0.5618(2) 0.0219(7) Uani 1 1 d . . . . .
C14 C -0.0374(4) 0.44649(13) 0.6164(2) 0.0284(8) Uani 1 1 d . . . . .
H14A H -0.080690 0.476108 0.598873 0.043 Uiso 1 1 calc GR . . . .
H14B H 0.002629 0.447812 0.677923 0.043 Uiso 1 1 calc GR . . . .
H14C H -0.104742 0.421747 0.607549 0.043 Uiso 1 1 calc GR . . . .
C12 C 0.0363(3) 0.43281(11) 0.4717(2) 0.0179(6) Uani 1 1 d . . . . .
H12 H -0.055012 0.436783 0.445840 0.022 Uiso 1 1 calc R . . . .
C3 C -0.1641(3) 0.45179(12) 0.1077(2) 0.0211(7) Uani 1 1 d . . . . .
C6 C -0.2969(3) 0.43361(13) 0.1291(3) 0.0257(8) Uani 1 1 d . . . . .
H6A H -0.371534 0.450877 0.095679 0.039 Uiso 1 1 calc GR . . . .
H6B H -0.298792 0.437479 0.191379 0.039 Uiso 1 1 calc GR . . . .
H6C H -0.305821 0.400758 0.113941 0.039 Uiso 1 1 calc GR . . . .
C5 C -0.1494(4) 0.50310(13) 0.1314(3) 0.0339(9) Uani 1 1 d . . . . .
H5A H -0.220981 0.520714 0.095658 0.051 Uiso 1 1 calc GR . . . .
H5B H -0.061530 0.514263 0.120711 0.051 Uiso 1 1 calc GR . . . .
H5C H -0.156432 0.507161 0.192995 0.051 Uiso 1 1 calc GR . . . .
C4 C -0.1583(5) 0.44589(19) 0.0110(3) 0.0436(12) Uani 1 1 d . . . . .
H4A H -0.172798 0.413324 -0.005181 0.065 Uiso 1 1 calc GR . . . .
H4B H -0.069892 0.455747 -0.001067 0.065 Uiso 1 1 calc GR . . . .
H4C H -0.228605 0.464800 -0.023011 0.065 Uiso 1 1 calc GR . . . .
C43 C 0.1564(3) 0.30581(12) 0.3913(2) 0.0209(7) Uani 1 1 d . . . . .
H43A H 0.083469 0.296602 0.344003 0.025 Uiso 1 1 calc R . . . .
H43B H 0.120037 0.328229 0.429624 0.025 Uiso 1 1 calc R . . . .
C42 C 0.2147(4) 0.26409(13) 0.4423(2) 0.0256(8) Uani 1 1 d . . . . .
H42A H 0.217547 0.236872 0.404109 0.031 Uiso 1 1 calc R . . . .
H42B H 0.162817 0.256248 0.489273 0.031 Uiso 1 1 calc R . . . .
C41 C 0.3560(4) 0.28096(15) 0.4790(3) 0.0315(9) Uani 1 1 d . . . . .
H41A H 0.354754 0.301729 0.529357 0.038 Uiso 1 1 calc R . . . .
H41B H 0.417454 0.254751 0.496744 0.038 Uiso 1 1 calc R . . . .
C40 C 0.3963(3) 0.30669(13) 0.4025(2) 0.0228(7) Uani 1 1 d . . . . .
H40A H 0.460987 0.331675 0.422810 0.027 Uiso 1 1 calc R . . . .
H40B H 0.438339 0.285424 0.364870 0.027 Uiso 1 1 calc R . . . .
C46 C 0.8511(6) 0.15508(19) 0.3049(5) 0.0644(17) Uani 1 1 d . . . . .
H46A H 0.901663 0.130461 0.340193 0.077 Uiso 1 1 calc R . . . .
H46B H 0.854029 0.149051 0.242608 0.077 Uiso 1 1 calc R . . . .
C45 C 0.7060(5) 0.15761(19) 0.3221(4) 0.0551(14) Uani 1 1 d . . . . .
H45A H 0.641647 0.158954 0.267015 0.066 Uiso 1 1 calc R . . . .
H45B H 0.683799 0.130755 0.356564 0.066 Uiso 1 1 calc R . . . .
C44 C 0.7047(5) 0.20123(17) 0.3720(4) 0.0527(14) Uani 1 1 d . . . . .
H44A H 0.614341 0.215631 0.360789 0.063 Uiso 1 1 calc R . . . .
H44B H 0.728379 0.195174 0.435174 0.063 Uiso 1 1 calc R . . . .
C47 C 0.9080(5) 0.20201(16) 0.3313(4) 0.0464(12) Uani 1 1 d . . . . .
H47A H 0.973361 0.199684 0.385766 0.056 Uiso 1 1 calc R . . . .
H47B H 0.954921 0.214849 0.285324 0.056 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 P1 2.8578(8) . ?
Lu1 O1 2.264(2) . ?
Lu1 C23 2.607(3) . ?
Lu1 N2 2.225(3) . ?
Lu1 N1 2.203(3) . ?
Lu1 C25 2.676(3) . ?
Lu1 C26 2.663(3) . ?
Lu1 C27 2.616(3) . ?
Lu1 C24 2.638(3) . ?
P1 C2 1.850(3) . ?
P1 C1 1.851(3) . ?
P1 C3 1.859(3) . ?
O1 C43 1.477(4) . ?
O1 C40 1.462(4) . ?
O2 C44 1.409(6) . ?
O2 C47 1.392(6) . ?
C23 H23 0.9500 . ?
C23 C27 1.413(4) . ?
C23 C24 1.413(4) . ?
N2 C2 1.467(4) . ?
N2 C15 1.371(4) . ?
N1 C1 1.473(4) . ?
N1 C7 1.380(4) . ?
C25 C26 1.455(4) . ?
C25 C24 1.432(4) . ?
C25 C37 1.441(4) . ?
C26 C27 1.444(4) . ?
C26 C34 1.434(4) . ?
C27 C31 1.524(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.531(5) . ?
C31 C33 1.532(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C24 C28 1.519(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.531(4) . ?
C28 C30 1.533(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 C39 1.508(5) . ?
C34 C35 1.377(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.411(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.356(4) . ?
C37 C38 1.524(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C15 C16 1.413(4) . ?
C15 C20 1.414(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(5) . ?
C17 C21 1.512(5) . ?
C17 C18 1.385(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.399(5) . ?
C19 C22 1.513(5) . ?
C19 C20 1.378(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C7 C8 1.407(5) . ?
C7 C12 1.407(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(5) . ?
C9 C13 1.508(5) . ?
C9 C10 1.402(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C11 C14 1.518(5) . ?
C11 C12 1.395(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12 0.9500 . ?
C3 C6 1.521(5) . ?
C3 C5 1.531(5) . ?
C3 C4 1.526(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.511(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.525(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.513(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.527(8) . ?
C46 C47 1.505(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.484(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 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
O1 Lu1 P1 130.12(6) . . ?
O1 Lu1 C23 145.38(9) . . ?
O1 Lu1 C25 97.43(9) . . ?
O1 Lu1 C26 94.48(8) . . ?
O1 Lu1 C27 120.98(9) . . ?
O1 Lu1 C24 125.99(9) . . ?
C23 Lu1 P1 84.45(7) . . ?
C23 Lu1 C25 51.11(9) . . ?
C23 Lu1 C26 51.46(9) . . ?
C23 Lu1 C27 31.39(9) . . ?
C23 Lu1 C24 31.25(9) . . ?
N2 Lu1 P1 61.34(7) . . ?
N2 Lu1 O1 89.79(9) . . ?
N2 Lu1 C23 109.38(9) . . ?
N2 Lu1 C25 146.89(9) . . ?
N2 Lu1 C26 115.85(9) . . ?
N2 Lu1 C27 96.40(9) . . ?
N2 Lu1 C24 140.30(9) . . ?
N1 Lu1 P1 60.89(7) . . ?
N1 Lu1 O1 87.46(9) . . ?
N1 Lu1 C23 116.46(10) . . ?
N1 Lu1 N2 98.52(10) . . ?
N1 Lu1 C25 114.00(10) . . ?
N1 Lu1 C26 145.56(9) . . ?
N1 Lu1 C27 147.85(10) . . ?
N1 Lu1 C24 99.56(9) . . ?
C25 Lu1 P1 129.48(7) . . ?
C26 Lu1 P1 133.79(7) . . ?
C26 Lu1 C25 31.63(9) . . ?
C27 Lu1 P1 103.06(7) . . ?
C27 Lu1 C25 52.39(9) . . ?
C27 Lu1 C26 31.74(9) . . ?
C27 Lu1 C24 52.77(9) . . ?
C24 Lu1 P1 98.27(7) . . ?
C24 Lu1 C25 31.26(9) . . ?
C24 Lu1 C26 52.36(9) . . ?
C2 P1 Lu1 79.59(10) . . ?
C2 P1 C1 103.51(15) . . ?
C2 P1 C3 105.58(16) . . ?
C1 P1 Lu1 78.92(10) . . ?
C1 P1 C3 107.04(15) . . ?
C3 P1 Lu1 170.54(11) . . ?
C43 O1 Lu1 118.69(18) . . ?
C40 O1 Lu1 132.38(19) . . ?
C40 O1 C43 108.9(2) . . ?
C47 O2 C44 105.8(4) . . ?
Lu1 C23 H23 117.1 . . ?
C27 C23 Lu1 74.69(17) . . ?
C27 C23 H23 124.3 . . ?
C27 C23 C24 111.4(3) . . ?
C24 C23 Lu1 75.60(17) . . ?
C24 C23 H23 124.3 . . ?
C2 N2 Lu1 113.27(19) . . ?
C15 N2 Lu1 131.3(2) . . ?
C15 N2 C2 115.4(3) . . ?
C1 N1 Lu1 113.03(19) . . ?
C7 N1 Lu1 128.1(2) . . ?
C7 N1 C1 117.3(3) . . ?
C26 C25 Lu1 73.68(16) . . ?
C24 C25 Lu1 72.91(16) . . ?
C24 C25 C26 108.2(3) . . ?
C24 C25 C37 132.2(3) . . ?
C37 C25 Lu1 124.4(2) . . ?
C37 C25 C26 119.2(3) . . ?
C25 C26 Lu1 74.69(16) . . ?
C27 C26 Lu1 72.37(16) . . ?
C27 C26 C25 107.4(3) . . ?
C34 C26 Lu1 123.4(2) . . ?
C34 C26 C25 120.1(3) . . ?
C34 C26 C27 132.1(3) . . ?
C23 C27 Lu1 73.92(17) . . ?
C23 C27 C26 106.4(3) . . ?
C23 C27 C31 124.1(3) . . ?
C26 C27 Lu1 75.89(16) . . ?
C26 C27 C31 128.8(3) . . ?
C31 C27 Lu1 122.7(2) . . ?
C27 C31 H31 108.2 . . ?
C27 C31 C32 112.4(3) . . ?
C27 C31 C33 110.5(3) . . ?
C32 C31 H31 108.2 . . ?
C32 C31 C33 109.2(3) . . ?
C33 C31 H31 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C24 Lu1 73.14(16) . . ?
C23 C24 C25 106.5(3) . . ?
C23 C24 C28 123.7(3) . . ?
C25 C24 Lu1 75.82(17) . . ?
C25 C24 C28 128.8(3) . . ?
C28 C24 Lu1 125.3(2) . . ?
C24 C28 H28 107.8 . . ?
C24 C28 C29 109.6(3) . . ?
C24 C28 C30 113.3(3) . . ?
C29 C28 H28 107.8 . . ?
C29 C28 C30 110.3(3) . . ?
C30 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C34 C39 123.2(3) . . ?
C35 C34 C26 117.3(3) . . ?
C35 C34 C39 119.5(3) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C35 H35 118.8 . . ?
C34 C35 C36 122.5(3) . . ?
C36 C35 H35 118.8 . . ?
C35 C36 H36 118.7 . . ?
C37 C36 C35 122.5(3) . . ?
C37 C36 H36 118.7 . . ?
C25 C37 C38 122.3(3) . . ?
C36 C37 C25 118.3(3) . . ?
C36 C37 C38 119.3(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 . . ?
P1 C2 H2A 110.7 . . ?
P1 C2 H2B 110.7 . . ?
N2 C2 P1 105.4(2) . . ?
N2 C2 H2A 110.7 . . ?
N2 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
N2 C15 C16 124.8(3) . . ?
N2 C15 C20 119.6(3) . . ?
C16 C15 C20 115.7(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 121.9(3) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C21 119.5(4) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 C21 120.3(4) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C22 120.2(3) . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 C22 120.5(3) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C20 H20 118.5 . . ?
C19 C20 C15 123.0(3) . . ?
C19 C20 H20 118.5 . . ?
P1 C1 H1A 111.0 . . ?
P1 C1 H1B 111.0 . . ?
N1 C1 P1 103.8(2) . . ?
N1 C1 H1A 111.0 . . ?
N1 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
N1 C7 C8 117.7(3) . . ?
N1 C7 C12 125.0(3) . . ?
C12 C7 C8 117.3(3) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.4(3) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C13 119.9(3) . . ?
C8 C9 C10 118.7(3) . . ?
C10 C9 C13 121.4(3) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C14 120.8(3) . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 C14 119.0(3) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C6 C3 P1 110.8(2) . . ?
C6 C3 C5 109.7(3) . . ?
C6 C3 C4 110.5(3) . . ?
C5 C3 P1 109.0(2) . . ?
C4 C3 P1 107.7(3) . . ?
C4 C3 C5 109.2(3) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C43 H43A 110.8 . . ?
O1 C43 H43B 110.8 . . ?
O1 C43 C42 104.5(3) . . ?
H43A C43 H43B 108.9 . . ?
C42 C43 H43A 110.8 . . ?
C42 C43 H43B 110.8 . . ?
C43 C42 H42A 111.4 . . ?
C43 C42 H42B 111.4 . . ?
C43 C42 C41 101.7(3) . . ?
H42A C42 H42B 109.3 . . ?
C41 C42 H42A 111.4 . . ?
C41 C42 H42B 111.4 . . ?
C42 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C40 C41 C42 102.3(3) . . ?
C40 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
O1 C40 C41 105.3(3) . . ?
O1 C40 H40A 110.7 . . ?
O1 C40 H40B 110.7 . . ?
C41 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
H46A C46 H46B 109.0 . . ?
C45 C46 H46A 111.0 . . ?
C45 C46 H46B 111.0 . . ?
C47 C46 H46A 111.0 . . ?
C47 C46 H46B 111.0 . . ?
C47 C46 C45 104.0(4) . . ?
C46 C45 H45A 111.2 . . ?
C46 C45 H45B 111.2 . . ?
H45A C45 H45B 109.1 . . ?
C44 C45 C46 102.8(4) . . ?
C44 C45 H45A 111.2 . . ?
C44 C45 H45B 111.2 . . ?
O2 C44 C45 106.4(4) . . ?
O2 C44 H44A 110.4 . . ?
O2 C44 H44B 110.4 . . ?
C45 C44 H44A 110.4 . . ?
C45 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
O2 C47 C46 107.6(4) . . ?
O2 C47 H47A 110.2 . . ?
O2 C47 H47B 110.2 . . ?
C46 C47 H47A 110.2 . . ?
C46 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C20 H20 O1 0.95 2.55 3.213(4) 127.4 . yes

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
Lu1 P1 C2 N2 -4.84(18) . . . . ?
Lu1 P1 C1 N1 13.78(18) . . . . ?
Lu1 O1 C43 C42 165.2(2) . . . . ?
Lu1 O1 C40 C41 168.3(2) . . . . ?
Lu1 C23 C27 C26 -69.6(2) . . . . ?
Lu1 C23 C27 C31 118.9(3) . . . . ?
Lu1 C23 C24 C25 69.1(2) . . . . ?
Lu1 C23 C24 C28 -121.6(3) . . . . ?
Lu1 N2 C2 P1 6.7(2) . . . . ?
Lu1 N2 C15 C16 -177.2(3) . . . . ?
Lu1 N2 C15 C20 2.6(4) . . . . ?
Lu1 N1 C1 P1 -19.2(2) . . . . ?
Lu1 N1 C7 C8 21.4(4) . . . . ?
Lu1 N1 C7 C12 -156.9(2) . . . . ?
Lu1 C25 C26 C27 65.5(2) . . . . ?
Lu1 C25 C26 C34 -120.0(3) . . . . ?
Lu1 C25 C24 C23 -67.3(2) . . . . ?
Lu1 C25 C24 C28 124.2(3) . . . . ?
Lu1 C25 C37 C36 89.5(3) . . . . ?
Lu1 C25 C37 C38 -94.5(3) . . . . ?
Lu1 C26 C27 C23 68.2(2) . . . . ?
Lu1 C26 C27 C31 -120.8(3) . . . . ?
Lu1 C26 C34 C39 89.8(3) . . . . ?
Lu1 C26 C34 C35 -92.4(3) . . . . ?
Lu1 C27 C31 C32 58.1(3) . . . . ?
Lu1 C27 C31 C33 -179.6(2) . . . . ?
Lu1 C24 C28 C29 -167.5(2) . . . . ?
Lu1 C24 C28 C30 -43.7(3) . . . . ?
O1 C43 C42 C41 35.5(4) . . . . ?
C23 C27 C31 C32 -34.0(4) . . . . ?
C23 C27 C31 C33 88.2(4) . . . . ?
C23 C24 C28 C29 -74.9(4) . . . . ?
C23 C24 C28 C30 48.8(4) . . . . ?
N2 C15 C16 C17 179.8(4) . . . . ?
N2 C15 C20 C19 177.8(3) . . . . ?
N1 C7 C8 C9 -176.8(3) . . . . ?
N1 C7 C12 C11 177.3(3) . . . . ?
C25 C26 C27 Lu1 -67.0(2) . . . . ?
C25 C26 C27 C23 1.1(3) . . . . ?
C25 C26 C27 C31 172.1(3) . . . . ?
C25 C26 C34 C39 -179.2(3) . . . . ?
C25 C26 C34 C35 -1.4(4) . . . . ?
C25 C24 C28 C29 91.9(4) . . . . ?
C25 C24 C28 C30 -144.4(3) . . . . ?
C26 C25 C24 Lu1 65.8(2) . . . . ?
C26 C25 C24 C23 -1.5(3) . . . . ?
C26 C25 C24 C28 -170.0(3) . . . . ?
C26 C25 C37 C36 -0.1(4) . . . . ?
C26 C25 C37 C38 175.9(3) . . . . ?
C26 C27 C31 C32 156.4(3) . . . . ?
C26 C27 C31 C33 -81.3(4) . . . . ?
C26 C34 C35 C36 1.6(5) . . . . ?
C27 C23 C24 Lu1 -66.8(2) . . . . ?
C27 C23 C24 C25 2.3(3) . . . . ?
C27 C23 C24 C28 171.6(3) . . . . ?
C27 C26 C34 C39 -6.3(5) . . . . ?
C27 C26 C34 C35 171.5(3) . . . . ?
C24 C23 C27 Lu1 67.4(2) . . . . ?
C24 C23 C27 C26 -2.2(3) . . . . ?
C24 C23 C27 C31 -173.7(3) . . . . ?
C24 C25 C26 Lu1 -65.3(2) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C24 C25 C26 C34 174.7(3) . . . . ?
C24 C25 C37 C36 -172.5(3) . . . . ?
C24 C25 C37 C38 3.6(5) . . . . ?
C34 C26 C27 Lu1 119.4(3) . . . . ?
C34 C26 C27 C23 -172.4(3) . . . . ?
C34 C26 C27 C31 -1.5(5) . . . . ?
C34 C35 C36 C37 -1.2(5) . . . . ?
C39 C34 C35 C36 179.5(3) . . . . ?
C35 C36 C37 C25 0.3(5) . . . . ?
C35 C36 C37 C38 -175.8(3) . . . . ?
C37 C25 C26 Lu1 120.7(3) . . . . ?
C37 C25 C26 C27 -173.8(3) . . . . ?
C37 C25 C26 C34 0.7(4) . . . . ?
C37 C25 C24 Lu1 -121.3(3) . . . . ?
C37 C25 C24 C23 171.5(3) . . . . ?
C37 C25 C24 C28 2.9(5) . . . . ?
C2 P1 C1 N1 90.1(2) . . . . ?
C2 P1 C3 C6 52.0(3) . . . . ?
C2 P1 C3 C5 172.8(3) . . . . ?
C2 P1 C3 C4 -68.8(3) . . . . ?
C2 N2 C15 C16 3.0(5) . . . . ?
C2 N2 C15 C20 -177.2(3) . . . . ?
C15 N2 C2 P1 -173.5(2) . . . . ?
C15 C16 C17 C21 -178.1(4) . . . . ?
C15 C16 C17 C18 1.7(6) . . . . ?
C16 C15 C20 C19 -2.4(5) . . . . ?
C16 C17 C18 C19 -1.1(6) . . . . ?
C17 C18 C19 C22 177.8(4) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C21 C17 C18 C19 178.7(4) . . . . ?
C18 C19 C20 C15 3.0(5) . . . . ?
C22 C19 C20 C15 -175.9(3) . . . . ?
C20 C15 C16 C17 0.0(5) . . . . ?
C1 P1 C2 N2 -80.7(2) . . . . ?
C1 P1 C3 C6 -57.8(3) . . . . ?
C1 P1 C3 C5 63.0(3) . . . . ?
C1 P1 C3 C4 -178.7(3) . . . . ?
C1 N1 C7 C8 -174.2(3) . . . . ?
C1 N1 C7 C12 7.5(5) . . . . ?
C7 N1 C1 P1 174.1(2) . . . . ?
C7 C8 C9 C13 178.9(3) . . . . ?
C7 C8 C9 C10 -1.5(5) . . . . ?
C8 C7 C12 C11 -1.0(5) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C9 C10 C11 C14 178.7(3) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C13 C9 C10 C11 -179.7(3) . . . . ?
C10 C11 C12 C7 0.4(5) . . . . ?
C14 C11 C12 C7 -178.6(3) . . . . ?
C12 C7 C8 C9 1.6(5) . . . . ?
C3 P1 C2 N2 167.0(2) . . . . ?
C3 P1 C1 N1 -158.6(2) . . . . ?
C43 O1 C40 C41 -10.0(4) . . . . ?
C43 C42 C41 C40 -41.2(4) . . . . ?
C42 C41 C40 O1 31.9(4) . . . . ?
C40 O1 C43 C42 -16.3(3) . . . . ?
C46 C45 C44 O2 29.7(6) . . . . ?
C45 C46 C47 O2 -11.4(7) . . . . ?
C44 O2 C47 C46 30.7(6) . . . . ?
C47 O2 C44 C45 -38.4(6) . . . . ?
C47 C46 C45 C44 -10.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BiAMPYInd_Ether
_database_code_depnum_ccdc_archive 'CCDC 2328034'
loop_
_audit_author_name
_audit_author_address
'Aaron Tondreau'
;Los Alamos National Laboratory
United States of America
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_BiAMPYInd_Ether     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: The missing strong reflections appeared to be very strong and were treated as overflows
;
# Added during the CSD deposition process: Wednesday 24 January 2024 05:56 PM
# end Validation Reply Form

_audit_creation_date             2021-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C43 H62 N2 O P Y), 1.5(C4 H10 O)'
_chemical_formula_sum            'C92 H139 N4 O3.50 P2 Y2'
_chemical_formula_weight         1596.82
_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'
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'
Y Y -2.7962 3.5667 '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                   12.7857(14)
_cell_length_b                   18.839(2)
_cell_length_c                   19.534(2)
_cell_angle_alpha                98.801(3)
_cell_angle_beta                 105.570(3)
_cell_angle_gamma                99.416(3)
_cell_volume                     4374.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0471 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.9035.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74818
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.284
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19157
_reflns_number_total             21611
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         21611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.023
_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)+(0.0287P)²+2.2988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0683
_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. Others
 Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=1-FVAR(1)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(1)
 Fixed Sof: C91(0.5) H91A(0.5) H91B(0.5) C91A(0.5) H91C(0.5) H91D(0.5)
 C92A(0.5) H92A(0.5) H92B(0.5) H92C(0.5) C92(0.5) H92D(0.5) H92E(0.5) H92F(0.5)
3.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31), C74(H74), C71(H71)
3.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C01L(H01A,H01B), C44(H44A,H44B), C1(H1A,H1B), C43(H43A,H43B),
 C40(H40A,H40B), C41(H41A,H41B), C86(H86A,H86B), C83(H83A,H83B), C85(H85A,H85B),
  C45(H45A,H45B), C84(H84A,H84B), C87(H87A,H87B), C91(H91A,H91B), C91A(H91C,
 H91D), C89(H89A,H89B), C89A(H89C,H89D)
3.c Aromatic/amide H refined with riding coordinates:
 C78(H78), C66(H66), C35(H35), C20(H20), C18(H18), C16(H16), C79(H79),
 C36(H36), C51(H51), C53(H53), C8(H8), C61(H61), C10(H10), C63(H63), C59(H59),
 C23(H23), C55(H55), C12(H12)
3.d Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C), C82(H82A,H82B,
 H82C), C21(H21A,H21B,H21C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C49(H49A,H49B,
 H49C), C47(H47A,H47B,H47C), C39(H39A,H39B,H39C), C22(H22A,H22B,H22C), C32(H32A,
 H32B,H32C), C57(H57A,H57B,H57C), C64(H64A,H64B,H64C), C4(H4A,H4B,H4C),
 C56(H56A,H56B,H56C), C30(H30A,H30B,H30C), C75(H75A,H75B,H75C), C48(H48A,H48B,
 H48C), C72(H72A,H72B,H72C), C81(H81A,H81B,H81C), C29(H29A,H29B,H29C), C65(H65A,
 H65B,H65C), C14(H14A,H14B,H14C), C76(H76A,H76B,H76C), C13(H13A,H13B,H13C),
 C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C92A(H92A,H92B,H92C), C92(H92D,H92E,
 H92F), C90A(H90D,H90E,H90F)
;
_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
Y1 Y 0.96523(2) 0.62268(2) 0.26274(2) 0.01149(3) Uani 1 1 d . . . . .
Y2 Y 0.35163(2) 0.16623(2) 0.23402(2) 0.01211(3) Uani 1 1 d . . . . .
P1 P 0.94340(3) 0.64380(2) 0.11596(2) 0.01278(6) Uani 1 1 d . . . . .
P2 P 0.45435(3) 0.25382(2) 0.38040(2) 0.01367(7) Uani 1 1 d . . . . .
O1 O 0.82813(8) 0.58923(5) 0.31717(5) 0.01592(19) Uani 1 1 d . . . . .
O2 O 0.33246(8) 0.04362(5) 0.17986(5) 0.0177(2) Uani 1 1 d . . . . .
N1 N 0.87200(10) 0.70670(6) 0.22082(6) 0.0150(2) Uani 1 1 d . . . . .
N3 N 0.53586(9) 0.17785(6) 0.28804(6) 0.0153(2) Uani 1 1 d . . . . .
N2 N 0.87578(9) 0.52883(6) 0.16734(6) 0.0138(2) Uani 1 1 d . . . . .
C19 C 0.81608(12) 0.36161(8) 0.23885(8) 0.0182(3) Uani 1 1 d . . . . .
N4 N 0.29787(10) 0.13219(6) 0.32691(6) 0.0171(2) Uani 1 1 d . . . . .
C77 C 0.09331(11) 0.13627(7) 0.07768(7) 0.0157(3) Uani 1 1 d . . . . .
C54 C 0.66707(13) 0.09292(8) 0.15884(8) 0.0203(3) Uani 1 1 d . . . . .
C25 C 1.13332(11) 0.67877(7) 0.38738(7) 0.0144(2) Uani 1 1 d . . . . .
C24 C 1.15989(11) 0.71561(7) 0.33313(7) 0.0148(2) Uani 1 1 d . . . . .
C78 C 0.10533(12) 0.10057(8) 0.01453(8) 0.0193(3) Uani 1 1 d . . . . .
H78 H 0.044365 0.064416 -0.017949 0.023 Uiso 1 1 calc R . . . .
C66 C 0.30197(11) 0.29180(7) 0.20632(8) 0.0150(3) Uani 1 1 d . . . . .
H66 H 0.329813 0.332906 0.245881 0.018 Uiso 1 1 calc R . . . .
C34 C 1.10993(12) 0.70470(8) 0.45350(7) 0.0178(3) Uani 1 1 d . . . . .
C68 C 0.28791(11) 0.20882(7) 0.10463(7) 0.0143(2) Uani 1 1 d . . . . .
C73 C 0.04575(13) 0.31102(9) 0.19120(9) 0.0275(3) Uani 1 1 d . . . . .
H73A H 0.097682 0.357215 0.195884 0.041 Uiso 1 1 calc GR . . . .
H73B H -0.009805 0.320772 0.215493 0.041 Uiso 1 1 calc GR . . . .
H73C H 0.008446 0.289405 0.139653 0.041 Uiso 1 1 calc GR . . . .
C3 C 0.95616(11) 0.66407(7) 0.02805(7) 0.0152(3) Uani 1 1 d . . . . .
C37 C 1.12208(11) 0.55247(8) 0.41534(8) 0.0175(3) Uani 1 1 d . . . . .
O4 O 1.500000 1.000000 0.500000 0.0759(9) Uani 1 2 d S T P . .
C46 C 0.51243(12) 0.32300(8) 0.46754(8) 0.0177(3) Uani 1 1 d . . . . .
C67 C 0.36017(11) 0.27120(7) 0.15713(7) 0.0148(3) Uani 1 1 d . . . . .
C35 C 1.09647(12) 0.65554(8) 0.49701(8) 0.0211(3) Uani 1 1 d . . . . .
H35 H 1.082366 0.672087 0.541437 0.025 Uiso 1 1 calc R . . . .
C80 C 0.29651(12) 0.16731(8) 0.03913(8) 0.0174(3) Uani 1 1 d . . . . .
C20 C 0.85270(11) 0.43336(7) 0.23393(8) 0.0157(3) Uani 1 1 d . . . . .
H20 H 0.890360 0.468940 0.277380 0.019 Uiso 1 1 calc R . . . .
C18 C 0.76335(12) 0.30827(8) 0.17535(9) 0.0207(3) Uani 1 1 d . . . . .
H18 H 0.738586 0.258716 0.178117 0.025 Uiso 1 1 calc R . . . .
C16 C 0.78130(11) 0.40103(8) 0.10391(8) 0.0168(3) Uani 1 1 d . . . . .
H16 H 0.766996 0.413919 0.057630 0.020 Uiso 1 1 calc R . . . .
C79 C 0.20538(12) 0.11556(8) -0.00418(8) 0.0201(3) Uani 1 1 d . . . . .
H79 H 0.209184 0.088670 -0.048424 0.024 Uiso 1 1 calc R . . . .
C28 C 1.19666(12) 0.52497(8) 0.26324(8) 0.0184(3) Uani 1 1 d . . . . .
H28 H 1.148453 0.480345 0.269264 0.022 Uiso 1 1 calc R . . . .
C31 C 1.17308(12) 0.79699(7) 0.33071(8) 0.0171(3) Uani 1 1 d . . . . .
H31 H 1.115263 0.815952 0.349463 0.020 Uiso 1 1 calc R . . . .
C36 C 1.10275(12) 0.58119(8) 0.47840(8) 0.0206(3) Uani 1 1 d . . . . .
H36 H 1.093166 0.549843 0.511002 0.025 Uiso 1 1 calc R . . . .
C69 C 0.18543(11) 0.19224(7) 0.12459(7) 0.0137(2) Uani 1 1 d . . . . .
C52 C 0.80257(12) 0.12629(8) 0.27780(9) 0.0215(3) Uani 1 1 d . . . . .
C51 C 0.72407(12) 0.15251(8) 0.30680(8) 0.0186(3) Uani 1 1 d . . . . .
H51 H 0.743966 0.171772 0.357517 0.022 Uiso 1 1 calc R . . . .
C33 C 1.28745(13) 0.84126(8) 0.37928(9) 0.0263(3) Uani 1 1 d . . . . .
H33A H 1.299095 0.832650 0.428733 0.039 Uiso 1 1 calc GR . . . .
H33B H 1.291060 0.893757 0.380057 0.039 Uiso 1 1 calc GR . . . .
H33C H 1.345346 0.825697 0.360106 0.039 Uiso 1 1 calc GR . . . .
C62 C 0.04972(12) -0.01913(8) 0.25541(8) 0.0186(3) Uani 1 1 d . . . . .
C74 C 0.47154(11) 0.31541(8) 0.15797(8) 0.0187(3) Uani 1 1 d . . . . .
H74 H 0.514859 0.280319 0.141349 0.022 Uiso 1 1 calc R . . . .
C38 C 1.12812(13) 0.47263(8) 0.39947(9) 0.0237(3) Uani 1 1 d . . . . .
H38A H 1.202954 0.469022 0.397616 0.036 Uiso 1 1 calc GR . . . .
H38B H 1.073673 0.447937 0.352611 0.036 Uiso 1 1 calc GR . . . .
H38C H 1.111672 0.449020 0.437853 0.036 Uiso 1 1 calc GR . . . .
C82 C -0.01596(11) 0.11778(8) 0.09354(8) 0.0204(3) Uani 1 1 d . . . . .
H82A H -0.048036 0.161539 0.096789 0.031 Uiso 1 1 calc GR . . . .
H82B H -0.003594 0.101284 0.139716 0.031 Uiso 1 1 calc GR . . . .
H82C H -0.067227 0.078507 0.054425 0.031 Uiso 1 1 calc GR . . . .
C21 C 0.83500(14) 0.34117(9) 0.31215(9) 0.0248(3) Uani 1 1 d . . . . .
H21A H 0.885170 0.306840 0.316703 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.763795 0.317799 0.317053 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.868344 0.385579 0.350377 0.037 Uiso 1 1 calc GR . . . .
C53 C 0.77387(13) 0.09707(8) 0.20422(9) 0.0226(3) Uani 1 1 d . . . . .
H53 H 0.827323 0.079651 0.184337 0.027 Uiso 1 1 calc R . . . .
C71 C 0.10985(11) 0.25729(8) 0.22655(8) 0.0180(3) Uani 1 1 d . . . . .
H71 H 0.056328 0.209542 0.218569 0.022 Uiso 1 1 calc R . . . .
C5 C 0.84223(13) 0.65930(9) -0.02543(8) 0.0213(3) Uani 1 1 d . . . . .
H5A H 0.795969 0.610124 -0.033241 0.032 Uiso 1 1 calc GR . . . .
H5B H 0.851245 0.668531 -0.071770 0.032 Uiso 1 1 calc GR . . . .
H5C H 0.806367 0.696190 -0.005604 0.032 Uiso 1 1 calc GR . . . .
C6 C 1.01627(13) 0.60891(8) -0.00284(8) 0.0207(3) Uani 1 1 d . . . . .
H6A H 1.085906 0.609464 0.033944 0.031 Uiso 1 1 calc GR . . . .
H6B H 1.032580 0.622569 -0.045912 0.031 Uiso 1 1 calc GR . . . .
H6C H 0.968725 0.559464 -0.016293 0.031 Uiso 1 1 calc GR . . . .
C8 C 0.76865(12) 0.80680(8) 0.22314(9) 0.0200(3) Uani 1 1 d . . . . .
H8 H 0.753118 0.803697 0.172277 0.024 Uiso 1 1 calc R . . . .
C49 C 0.41622(14) 0.34988(9) 0.48861(9) 0.0295(4) Uani 1 1 d . . . . .
H49A H 0.371999 0.367899 0.448310 0.044 Uiso 1 1 calc GR . . . .
H49B H 0.446085 0.389787 0.531740 0.044 Uiso 1 1 calc GR . . . .
H49C H 0.369091 0.309123 0.499249 0.044 Uiso 1 1 calc GR . . . .
C70 C 0.19698(11) 0.24368(7) 0.18948(7) 0.0148(3) Uani 1 1 d . . . . .
C42 C 0.64385(13) 0.56775(10) 0.32407(9) 0.0274(3) Uani 1 1 d . . . . .
H42A H 0.569808 0.535307 0.298948 0.033 Uiso 1 1 calc R . . . .
H42B H 0.634212 0.615637 0.347585 0.033 Uiso 1 1 calc R . . . .
C47 C 0.58716(14) 0.38837(8) 0.45384(9) 0.0269(3) Uani 1 1 d . . . . .
H47A H 0.648866 0.372009 0.439923 0.040 Uiso 1 1 calc GR . . . .
H47B H 0.616693 0.426762 0.498227 0.040 Uiso 1 1 calc GR . . . .
H47C H 0.543655 0.408093 0.414618 0.040 Uiso 1 1 calc GR . . . .
C50 C 0.61630(11) 0.15113(7) 0.26286(7) 0.0150(3) Uani 1 1 d . . . . .
C61 C 0.03829(12) -0.04081(8) 0.31869(8) 0.0201(3) Uani 1 1 d . . . . .
H61 H -0.020877 -0.079952 0.315946 0.024 Uiso 1 1 calc R . . . .
C17 C 0.74724(12) 0.32782(8) 0.10828(8) 0.0200(3) Uani 1 1 d . . . . .
C10 C 0.75010(14) 0.86271(9) 0.33747(10) 0.0295(4) Uani 1 1 d . . . . .
H10 H 0.725019 0.898703 0.364927 0.035 Uiso 1 1 calc R . . . .
C01L C 0.85873(11) 0.54935(7) 0.09650(7) 0.0153(3) Uani 1 1 d . . . . .
H01A H 0.779223 0.548322 0.073669 0.018 Uiso 1 1 calc R . . . .
H01B H 0.883931 0.515355 0.063579 0.018 Uiso 1 1 calc R . . . .
C39 C 1.10553(14) 0.78350(8) 0.47818(8) 0.0245(3) Uani 1 1 d . . . . .
H39A H 1.179325 0.814950 0.488474 0.037 Uiso 1 1 calc GR . . . .
H39B H 1.082355 0.788422 0.522287 0.037 Uiso 1 1 calc GR . . . .
H39C H 1.052056 0.798472 0.439855 0.037 Uiso 1 1 calc GR . . . .
C22 C 0.69464(15) 0.27017(9) 0.03936(10) 0.0313(4) Uani 1 1 d . . . . .
H22A H 0.679499 0.221695 0.051487 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.745396 0.270253 0.009643 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.624815 0.281072 0.012149 0.047 Uiso 1 1 calc GR . . . .
C32 C 1.15683(14) 0.81052(8) 0.25380(8) 0.0228(3) Uani 1 1 d . . . . .
H32A H 1.211778 0.791424 0.233901 0.034 Uiso 1 1 calc GR . . . .
H32B H 1.166488 0.863442 0.255078 0.034 Uiso 1 1 calc GR . . . .
H32C H 1.081802 0.785361 0.223051 0.034 Uiso 1 1 calc GR . . . .
C63 C 0.13604(11) 0.03822(8) 0.25982(8) 0.0171(3) Uani 1 1 d . . . . .
H63 H 0.143018 0.052679 0.216463 0.021 Uiso 1 1 calc R . . . .
C57 C 0.63592(15) 0.05864(10) 0.07913(9) 0.0303(4) Uani 1 1 d . . . . .
H57A H 0.692953 0.079911 0.058725 0.045 Uiso 1 1 calc GR . . . .
H57B H 0.564097 0.068313 0.053738 0.045 Uiso 1 1 calc GR . . . .
H57C H 0.630476 0.005426 0.073132 0.045 Uiso 1 1 calc GR . . . .
C26 C 1.13941(11) 0.60168(7) 0.36805(7) 0.0144(2) Uani 1 1 d . . . . .
C15 C 0.83619(11) 0.45579(7) 0.16658(7) 0.0138(2) Uani 1 1 d . . . . .
C64 C -0.03153(13) -0.05737(9) 0.18270(9) 0.0250(3) Uani 1 1 d . . . . .
H64A H -0.028515 -0.109505 0.173508 0.038 Uiso 1 1 calc GR . . . .
H64B H -0.012159 -0.034672 0.144584 0.038 Uiso 1 1 calc GR . . . .
H64C H -0.106811 -0.052841 0.182673 0.038 Uiso 1 1 calc GR . . . .
C59 C 0.19977(13) 0.05247(8) 0.38938(8) 0.0209(3) Uani 1 1 d . . . . .
H59 H 0.250381 0.076567 0.435512 0.025 Uiso 1 1 calc R . . . .
C4 C 1.02837(14) 0.74181(8) 0.04362(8) 0.0234(3) Uani 1 1 d . . . . .
H4A H 0.991234 0.777596 0.063864 0.035 Uiso 1 1 calc GR . . . .
H4B H 1.039248 0.753110 -0.001649 0.035 Uiso 1 1 calc GR . . . .
H4C H 1.100700 0.744310 0.078564 0.035 Uiso 1 1 calc GR . . . .
C9 C 0.73145(13) 0.85927(8) 0.26386(10) 0.0259(3) Uani 1 1 d . . . . .
C23 C 1.18291(11) 0.66214(7) 0.28338(7) 0.0149(3) Uani 1 1 d . . . . .
H23 H 1.205154 0.671941 0.242497 0.018 Uiso 1 1 calc R . . . .
C60 C 0.11289(12) -0.00540(8) 0.38531(8) 0.0200(3) Uani 1 1 d . . . . .
C11 C 0.80536(14) 0.81388(8) 0.37176(9) 0.0247(3) Uani 1 1 d . . . . .
C27 C 1.16876(11) 0.59214(7) 0.30192(7) 0.0147(3) Uani 1 1 d . . . . .
C56 C 0.91764(14) 0.12995(10) 0.32709(10) 0.0330(4) Uani 1 1 d . . . . .
H56A H 0.951680 0.180952 0.352532 0.050 Uiso 1 1 calc GR . . . .
H56B H 0.963396 0.112182 0.298037 0.050 Uiso 1 1 calc GR . . . .
H56C H 0.912502 0.099108 0.362657 0.050 Uiso 1 1 calc GR . . . .
C55 C 0.59021(12) 0.12002(8) 0.18805(8) 0.0177(3) Uani 1 1 d . . . . .
H55 H 0.517936 0.117599 0.156878 0.021 Uiso 1 1 calc R . . . .
C30 C 1.31850(13) 0.52164(9) 0.29749(10) 0.0280(3) Uani 1 1 d . . . . .
H30A H 1.367598 0.563567 0.290077 0.042 Uiso 1 1 calc GR . . . .
H30B H 1.332907 0.475729 0.274568 0.042 Uiso 1 1 calc GR . . . .
H30C H 1.332675 0.523509 0.349662 0.042 Uiso 1 1 calc GR . . . .
C75 C 0.53949(12) 0.35902(9) 0.23376(9) 0.0252(3) Uani 1 1 d . . . . .
H75A H 0.498618 0.394084 0.250884 0.038 Uiso 1 1 calc GR . . . .
H75B H 0.610909 0.385790 0.232028 0.038 Uiso 1 1 calc GR . . . .
H75C H 0.552614 0.325221 0.267080 0.038 Uiso 1 1 calc GR . . . .
C48 C 0.57923(15) 0.29104(9) 0.52782(8) 0.0295(4) Uani 1 1 d . . . . .
H48A H 0.530810 0.249277 0.536020 0.044 Uiso 1 1 calc GR . . . .
H48B H 0.609296 0.328875 0.572614 0.044 Uiso 1 1 calc GR . . . .
H48C H 0.640526 0.274428 0.513568 0.044 Uiso 1 1 calc GR . . . .
C72 C 0.15915(13) 0.28723(9) 0.30826(8) 0.0251(3) Uani 1 1 d . . . . .
H72A H 0.211648 0.334226 0.317168 0.038 Uiso 1 1 calc GR . . . .
H72B H 0.198094 0.252012 0.330713 0.038 Uiso 1 1 calc GR . . . .
H72C H 0.099347 0.294671 0.329347 0.038 Uiso 1 1 calc GR . . . .
C44 C 0.57199(11) 0.21492(8) 0.36473(7) 0.0171(3) Uani 1 1 d . . . . .
H44A H 0.638916 0.254499 0.375277 0.020 Uiso 1 1 calc R . . . .
H44B H 0.589825 0.179483 0.396368 0.020 Uiso 1 1 calc R . . . .
C81 C 0.39985(13) 0.18041(9) 0.01550(8) 0.0248(3) Uani 1 1 d . . . . .
H81A H 0.413413 0.230272 0.006266 0.037 Uiso 1 1 calc GR . . . .
H81B H 0.389736 0.144570 -0.029029 0.037 Uiso 1 1 calc GR . . . .
H81C H 0.463542 0.174890 0.053907 0.037 Uiso 1 1 calc GR . . . .
C1 C 0.85325(12) 0.70344(7) 0.14311(7) 0.0161(3) Uani 1 1 d . . . . .
H1A H 0.873647 0.753224 0.133688 0.019 Uiso 1 1 calc R . . . .
H1B H 0.774170 0.682228 0.115718 0.019 Uiso 1 1 calc R . . . .
C43 C 0.71142(11) 0.57760(8) 0.27200(8) 0.0195(3) Uani 1 1 d . . . . .
H43A H 0.691607 0.533273 0.232735 0.023 Uiso 1 1 calc R . . . .
H43B H 0.698796 0.620625 0.249992 0.023 Uiso 1 1 calc R . . . .
C58 C 0.21386(11) 0.07573(7) 0.32692(8) 0.0165(3) Uani 1 1 d . . . . .
C7 C 0.82883(11) 0.75841(7) 0.25631(8) 0.0163(3) Uani 1 1 d . . . . .
C29 C 1.17468(15) 0.52209(9) 0.18201(9) 0.0273(3) Uani 1 1 d . . . . .
H29A H 1.096770 0.523559 0.160039 0.041 Uiso 1 1 calc GR . . . .
H29B H 1.190048 0.476488 0.159198 0.041 Uiso 1 1 calc GR . . . .
H29C H 1.223107 0.564382 0.174642 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.84471(13) 0.76335(8) 0.33154(8) 0.0199(3) Uani 1 1 d . . . . .
H12 H 0.883755 0.730836 0.355301 0.024 Uiso 1 1 calc R . . . .
C65 C 0.10318(15) -0.02943(9) 0.45403(9) 0.0287(4) Uani 1 1 d . . . . .
H65A H 0.031136 -0.063004 0.443817 0.043 Uiso 1 1 calc GR . . . .
H65B H 0.109034 0.013773 0.490981 0.043 Uiso 1 1 calc GR . . . .
H65C H 0.163064 -0.054665 0.471895 0.043 Uiso 1 1 calc GR . . . .
C40 C 0.83087(13) 0.57406(9) 0.38834(8) 0.0223(3) Uani 1 1 d . . . . .
H40A H 0.850210 0.620383 0.425082 0.027 Uiso 1 1 calc R . . . .
H40B H 0.886009 0.543902 0.403771 0.027 Uiso 1 1 calc R . . . .
C14 C 0.82008(17) 0.81469(10) 0.45133(10) 0.0359(4) Uani 1 1 d . . . . .
H14A H 0.878404 0.857062 0.480953 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.841342 0.769246 0.462921 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.750039 0.818277 0.461686 0.054 Uiso 1 1 calc GR . . . .
O3 O 0.47639(19) 0.64706(12) 0.18647(11) 0.0851(7) Uani 1 1 d . . . . .
C41 C 0.71435(13) 0.53236(9) 0.37891(9) 0.0268(3) Uani 1 1 d . . . . .
H41A H 0.695958 0.539202 0.425256 0.032 Uiso 1 1 calc R . . . .
H41B H 0.705021 0.479162 0.359836 0.032 Uiso 1 1 calc R . . . .
C86 C 0.38461(13) -0.00359(8) 0.22622(8) 0.0223(3) Uani 1 1 d . . . . .
H86A H 0.348834 -0.009713 0.264666 0.027 Uiso 1 1 calc R . . . .
H86B H 0.464930 0.017680 0.249342 0.027 Uiso 1 1 calc R . . . .
C83 C 0.26933(15) -0.00113(8) 0.10838(8) 0.0282(3) Uani 1 1 d . . . . .
H83A H 0.309651 0.006803 0.072498 0.034 Uiso 1 1 calc R . . . .
H83B H 0.195536 0.011142 0.091449 0.034 Uiso 1 1 calc R . . . .
C76 C 0.45530(14) 0.36853(10) 0.10584(11) 0.0336(4) Uani 1 1 d . . . . .
H76A H 0.410499 0.341039 0.057162 0.050 Uiso 1 1 calc GR . . . .
H76B H 0.527928 0.393152 0.104038 0.050 Uiso 1 1 calc GR . . . .
H76C H 0.417080 0.405374 0.122990 0.050 Uiso 1 1 calc GR . . . .
C85 C 0.36663(15) -0.07636(9) 0.17497(10) 0.0316(4) Uani 1 1 d . . . . .
H85A H 0.361383 -0.117781 0.200422 0.038 Uiso 1 1 calc R . . . .
H85B H 0.427513 -0.077150 0.152657 0.038 Uiso 1 1 calc R . . . .
C13 C 0.67023(16) 0.91165(10) 0.22668(12) 0.0392(4) Uani 1 1 d . . . . .
H13A H 0.722508 0.958056 0.232639 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.611830 0.921070 0.248445 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.636630 0.889827 0.174840 0.059 Uiso 1 1 calc GR . . . .
C45 C 0.36610(12) 0.17537(8) 0.39874(8) 0.0207(3) Uani 1 1 d . . . . .
H45A H 0.412400 0.145540 0.425957 0.025 Uiso 1 1 calc R . . . .
H45B H 0.318645 0.192866 0.427342 0.025 Uiso 1 1 calc R . . . .
C84 C 0.25716(16) -0.07993(9) 0.11843(10) 0.0328(4) Uani 1 1 d . . . . .
H84A H 0.248450 -0.114460 0.072646 0.039 Uiso 1 1 calc R . . . .
H84B H 0.193170 -0.094668 0.136432 0.039 Uiso 1 1 calc R . . . .
C88 C 0.4920(2) 0.73373(14) 0.2883(2) 0.0755(9) Uani 1 1 d . . . . .
H88A H 0.441474 0.698898 0.303502 0.113 Uiso 1 1 calc GR . . . .
H88B H 0.485042 0.783960 0.305197 0.113 Uiso 1 1 calc GR . . . .
H88C H 0.568724 0.729083 0.309352 0.113 Uiso 1 1 calc GR . . . .
C87 C 0.4636(2) 0.71768(17) 0.2091(2) 0.0756(9) Uani 1 1 d . . . . .
H87A H 0.385770 0.721437 0.187399 0.091 Uiso 1 1 calc R . . . .
H87B H 0.512862 0.753573 0.193234 0.091 Uiso 1 1 calc R . . . .
C91 C 1.4881(3) 0.97655(19) 0.5538(2) 0.0332(8) Uani 0.5 1 d . . . A 2
H91A H 1.562746 0.979851 0.587568 0.040 Uiso 0.5 1 calc R . . A 2
H91B H 1.451120 0.923810 0.537817 0.040 Uiso 0.5 1 calc R . . A 2
C91A C 1.4340(3) 1.01742(19) 0.5413(2) 0.0332(8) Uani 0.5 1 d . . . A 1
H91C H 1.362940 1.021744 0.507936 0.040 Uiso 0.5 1 calc R . . A 1
H91D H 1.469723 1.066969 0.571910 0.040 Uiso 0.5 1 calc R . . A 1
C89 C 0.4636(6) 0.6398(2) 0.1105(3) 0.098(3) Uani 0.763(10) 1 d . . . B 1
H89A H 0.518437 0.678735 0.102452 0.118 Uiso 0.763(10) 1 calc R . . B 1
H89B H 0.388058 0.644484 0.084247 0.118 Uiso 0.763(10) 1 calc R . . B 1
C90 C 0.4816(10) 0.5669(4) 0.0838(4) 0.156(5) Uani 0.763(10) 1 d . . . B 1
H90A H 0.460025 0.556649 0.030576 0.234 Uiso 0.763(10) 1 calc GR . . B 1
H90B H 0.436496 0.529395 0.099770 0.234 Uiso 0.763(10) 1 calc GR . . B 1
H90C H 0.560387 0.565985 0.103164 0.234 Uiso 0.763(10) 1 calc GR . . B 1
C92A C 1.4057(4) 0.9679(3) 0.5910(2) 0.0465(11) Uani 0.5 1 d . . . A 1
H92A H 1.357485 0.921253 0.561620 0.070 Uiso 0.5 1 calc GR . . A 1
H92B H 1.367164 0.992022 0.621748 0.070 Uiso 0.5 1 calc GR . . A 1
H92C H 1.474290 0.958449 0.621598 0.070 Uiso 0.5 1 calc GR . . A 1
C92 C 1.4228(4) 1.0147(3) 0.5952(2) 0.0440(10) Uani 0.5 1 d . . . A 2
H92D H 1.352507 1.018104 0.561479 0.066 Uiso 0.5 1 calc GR . . A 2
H92E H 1.465824 1.064215 0.620221 0.066 Uiso 0.5 1 calc GR . . A 2
H92F H 1.407386 0.986634 0.631043 0.066 Uiso 0.5 1 calc GR . . A 2
C89A C 0.4219(9) 0.5905(7) 0.1143(6) 0.049(4) Uani 0.237(10) 1 d . . . B 2
H89C H 0.398706 0.540564 0.122607 0.059 Uiso 0.237(10) 1 calc R . . B 2
H89D H 0.357016 0.604761 0.083317 0.059 Uiso 0.237(10) 1 calc R . . B 2
C90A C 0.5167(14) 0.5950(13) 0.0816(9) 0.082(9) Uani 0.237(10) 1 d . . . B 2
H90D H 0.490079 0.566172 0.031717 0.123 Uiso 0.237(10) 1 calc GR . . B 2
H90E H 0.576120 0.575279 0.110595 0.123 Uiso 0.237(10) 1 calc GR . . B 2
H90F H 0.545524 0.646431 0.081385 0.123 Uiso 0.237(10) 1 calc GR . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 P1 2.9004(5) . ?
Y1 O1 2.3333(10) . ?
Y1 N1 2.2555(12) . ?
Y1 N2 2.2566(11) . ?
Y1 C25 2.7063(13) . ?
Y1 C24 2.6740(13) . ?
Y1 C26 2.7250(13) . ?
Y1 C23 2.6627(13) . ?
Y1 C27 2.6914(13) . ?
Y2 P2 2.9078(5) . ?
Y2 O2 2.3329(10) . ?
Y2 N3 2.2662(12) . ?
Y2 N4 2.2490(12) . ?
Y2 C66 2.6440(13) . ?
Y2 C68 2.7247(13) . ?
Y2 C67 2.6655(13) . ?
Y2 C69 2.7472(13) . ?
Y2 C70 2.6842(13) . ?
P1 C3 1.8579(14) . ?
P1 C01L 1.8504(14) . ?
P1 C1 1.8552(14) . ?
P2 C46 1.8637(14) . ?
P2 C44 1.8525(14) . ?
P2 C45 1.8491(14) . ?
O1 C43 1.4765(17) . ?
O1 C40 1.4542(16) . ?
O2 C86 1.4738(17) . ?
O2 C83 1.4574(18) . ?
N1 C1 1.4618(17) . ?
N1 C7 1.3816(17) . ?
N3 C50 1.3851(17) . ?
N3 C44 1.4657(17) . ?
N2 C01L 1.4633(17) . ?
N2 C15 1.3827(17) . ?
C19 C20 1.3828(19) . ?
C19 C18 1.397(2) . ?
C19 C21 1.507(2) . ?
N4 C58 1.3825(17) . ?
N4 C45 1.4672(17) . ?
C77 C78 1.371(2) . ?
C77 C69 1.4343(18) . ?
C77 C82 1.5083(19) . ?
C54 C53 1.397(2) . ?
C54 C57 1.508(2) . ?
C54 C55 1.389(2) . ?
C25 C24 1.4355(19) . ?
C25 C34 1.4346(19) . ?
C25 C26 1.4638(18) . ?
C24 C31 1.5242(18) . ?
C24 C23 1.4132(19) . ?
C78 C79 1.419(2) . ?
C66 C67 1.4113(19) . ?
C66 C70 1.4162(18) . ?
C34 C35 1.370(2) . ?
C34 C39 1.504(2) . ?
C68 C67 1.4330(19) . ?
C68 C80 1.4348(19) . ?
C68 C69 1.4643(18) . ?
C73 C71 1.535(2) . ?
C3 C5 1.5275(19) . ?
C3 C6 1.5339(19) . ?
C3 C4 1.5363(19) . ?
C37 C36 1.369(2) . ?
C37 C38 1.508(2) . ?
C37 C26 1.4375(19) . ?
O4 C91 1.237(4) . ?
O4 C91 1.237(4) 2_876 ?
O4 C91A 1.359(4) . ?
O4 C91A 1.359(4) 2_876 ?
C46 C49 1.533(2) . ?
C46 C47 1.534(2) . ?
C46 C48 1.524(2) . ?
C67 C74 1.5221(18) . ?
C35 C36 1.413(2) . ?
C80 C79 1.368(2) . ?
C80 C81 1.508(2) . ?
C20 C15 1.4156(19) . ?
C18 C17 1.386(2) . ?
C16 C17 1.3995(19) . ?
C16 C15 1.4039(19) . ?
C28 C27 1.5164(19) . ?
C28 C30 1.537(2) . ?
C28 C29 1.526(2) . ?
C31 C33 1.532(2) . ?
C31 C32 1.527(2) . ?
C69 C70 1.4297(19) . ?
C52 C51 1.398(2) . ?
C52 C53 1.383(2) . ?
C52 C56 1.511(2) . ?
C51 C50 1.4081(19) . ?
C62 C61 1.396(2) . ?
C62 C63 1.3868(19) . ?
C62 C64 1.505(2) . ?
C74 C75 1.525(2) . ?
C74 C76 1.532(2) . ?
C71 C70 1.5169(18) . ?
C71 C72 1.527(2) . ?
C8 C9 1.397(2) . ?
C8 C7 1.409(2) . ?
C42 C43 1.514(2) . ?
C42 C41 1.517(2) . ?
C50 C55 1.4150(19) . ?
C61 C60 1.381(2) . ?
C17 C22 1.507(2) . ?
C10 C9 1.382(3) . ?
C10 C11 1.393(2) . ?
C63 C58 1.4120(19) . ?
C26 C27 1.4328(19) . ?
C59 C60 1.3994(19) . ?
C59 C58 1.403(2) . ?
C9 C13 1.510(2) . ?
C23 C27 1.4164(18) . ?
C60 C65 1.510(2) . ?
C11 C12 1.384(2) . ?
C11 C14 1.512(2) . ?
C7 C12 1.415(2) . ?
C40 C41 1.515(2) . ?
O3 C87 1.387(4) . ?
O3 C89 1.432(5) . ?
O3 C89A 1.543(12) . ?
C86 C85 1.513(2) . ?
C83 C84 1.516(2) . ?
C85 C84 1.517(2) . ?
C88 C87 1.462(4) . ?
C91 C92 1.499(6) . ?
C91A C92A 1.515(6) . ?
C89 C90 1.470(10) . ?
C89A C90A 1.511(17) . ?

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
O1 Y1 P1 129.83(3) . . ?
O1 Y1 C25 96.59(4) . . ?
O1 Y1 C24 123.69(4) . . ?
O1 Y1 C26 96.83(4) . . ?
O1 Y1 C23 145.25(4) . . ?
O1 Y1 C27 123.84(4) . . ?
N1 Y1 P1 60.45(3) . . ?
N1 Y1 O1 88.14(4) . . ?
N1 Y1 N2 96.49(4) . . ?
N1 Y1 C25 113.55(4) . . ?
N1 Y1 C24 97.16(4) . . ?
N1 Y1 C26 144.75(4) . . ?
N1 Y1 C23 112.63(4) . . ?
N1 Y1 C27 143.28(4) . . ?
N2 Y1 P1 60.02(3) . . ?
N2 Y1 O1 89.24(4) . . ?
N2 Y1 C25 149.50(4) . . ?
N2 Y1 C24 144.60(4) . . ?
N2 Y1 C26 118.37(4) . . ?
N2 Y1 C23 114.25(4) . . ?
N2 Y1 C27 101.02(4) . . ?
C25 Y1 P1 130.52(3) . . ?
C25 Y1 C26 31.27(4) . . ?
C24 Y1 P1 99.80(3) . . ?
C24 Y1 C25 30.94(4) . . ?
C24 Y1 C26 51.48(4) . . ?
C24 Y1 C27 51.76(4) . . ?
C26 Y1 P1 131.83(3) . . ?
C23 Y1 P1 84.88(3) . . ?
C23 Y1 C25 50.20(4) . . ?
C23 Y1 C24 30.71(4) . . ?
C23 Y1 C26 50.09(4) . . ?
C23 Y1 C27 30.67(4) . . ?
C27 Y1 P1 101.71(3) . . ?
C27 Y1 C25 51.35(4) . . ?
C27 Y1 C26 30.67(4) . . ?
O2 Y2 P2 134.53(3) . . ?
O2 Y2 C66 142.68(4) . . ?
O2 Y2 C68 93.76(4) . . ?
O2 Y2 C67 120.58(4) . . ?
O2 Y2 C69 94.95(4) . . ?
O2 Y2 C70 122.28(4) . . ?
N3 Y2 P2 60.48(3) . . ?
N3 Y2 O2 91.67(4) . . ?
N3 Y2 C66 112.36(4) . . ?
N3 Y2 C68 118.08(4) . . ?
N3 Y2 C67 99.64(4) . . ?
N3 Y2 C69 148.72(4) . . ?
N3 Y2 C70 142.78(4) . . ?
N4 Y2 P2 60.08(3) . . ?
N4 Y2 O2 91.02(4) . . ?
N4 Y2 N3 95.43(4) . . ?
N4 Y2 C66 113.42(4) . . ?
N4 Y2 C68 145.93(4) . . ?
N4 Y2 C67 144.19(4) . . ?
N4 Y2 C69 114.94(4) . . ?
N4 Y2 C70 98.44(4) . . ?
C66 Y2 P2 82.79(3) . . ?
C66 Y2 C68 50.18(4) . . ?
C66 Y2 C67 30.83(4) . . ?
C66 Y2 C69 49.89(4) . . ?
C66 Y2 C70 30.82(4) . . ?
C68 Y2 P2 130.28(3) . . ?
C68 Y2 C69 31.04(4) . . ?
C67 Y2 P2 100.28(3) . . ?
C67 Y2 C68 30.81(4) . . ?
C67 Y2 C69 51.17(4) . . ?
C67 Y2 C70 51.88(4) . . ?
C69 Y2 P2 127.98(3) . . ?
C70 Y2 P2 97.74(3) . . ?
C70 Y2 C68 51.29(4) . . ?
C70 Y2 C69 30.50(4) . . ?
C3 P1 Y1 169.92(5) . . ?
C01L P1 Y1 79.86(4) . . ?
C01L P1 C3 107.18(6) . . ?
C01L P1 C1 104.22(6) . . ?
C1 P1 Y1 79.16(4) . . ?
C1 P1 C3 105.44(6) . . ?
C46 P2 Y2 170.36(5) . . ?
C44 P2 Y2 79.23(4) . . ?
C44 P2 C46 106.23(6) . . ?
C45 P2 Y2 79.52(5) . . ?
C45 P2 C46 106.46(6) . . ?
C45 P2 C44 102.85(7) . . ?
C43 O1 Y1 116.93(8) . . ?
C40 O1 Y1 133.68(8) . . ?
C40 O1 C43 109.36(10) . . ?
C86 O2 Y2 117.25(8) . . ?
C83 O2 Y2 133.31(8) . . ?
C83 O2 C86 109.18(11) . . ?
C1 N1 Y1 113.28(8) . . ?
C7 N1 Y1 130.41(9) . . ?
C7 N1 C1 116.30(11) . . ?
C50 N3 Y2 131.21(9) . . ?
C50 N3 C44 115.61(11) . . ?
C44 N3 Y2 112.95(8) . . ?
C01L N2 Y1 114.25(8) . . ?
C15 N2 Y1 129.42(9) . . ?
C15 N2 C01L 116.33(11) . . ?
C20 C19 C18 119.41(13) . . ?
C20 C19 C21 120.08(13) . . ?
C18 C19 C21 120.50(13) . . ?
C58 N4 Y2 130.20(9) . . ?
C58 N4 C45 115.54(11) . . ?
C45 N4 Y2 114.22(8) . . ?
C78 C77 C69 117.56(12) . . ?
C78 C77 C82 119.45(12) . . ?
C69 C77 C82 122.94(12) . . ?
C53 C54 C57 120.01(14) . . ?
C55 C54 C53 119.30(14) . . ?
C55 C54 C57 120.69(14) . . ?
C24 C25 Y1 73.29(7) . . ?
C24 C25 C26 107.97(11) . . ?
C34 C25 Y1 120.28(9) . . ?
C34 C25 C24 132.27(13) . . ?
C34 C25 C26 119.67(12) . . ?
C26 C25 Y1 75.07(7) . . ?
C25 C24 Y1 75.77(7) . . ?
C25 C24 C31 128.86(12) . . ?
C31 C24 Y1 119.80(9) . . ?
C23 C24 Y1 74.20(7) . . ?
C23 C24 C25 106.19(11) . . ?
C23 C24 C31 124.70(12) . . ?
C77 C78 C79 122.50(13) . . ?
C67 C66 Y2 75.43(8) . . ?
C67 C66 C70 111.70(12) . . ?
C70 C66 Y2 76.16(8) . . ?
C25 C34 C39 122.85(13) . . ?
C35 C34 C25 117.67(13) . . ?
C35 C34 C39 119.40(13) . . ?
C67 C68 Y2 72.31(7) . . ?
C67 C68 C80 132.64(12) . . ?
C67 C68 C69 107.64(11) . . ?
C80 C68 Y2 121.58(9) . . ?
C80 C68 C69 119.57(12) . . ?
C69 C68 Y2 75.33(7) . . ?
C5 C3 P1 111.22(10) . . ?
C5 C3 C6 110.67(12) . . ?
C5 C3 C4 110.34(12) . . ?
C6 C3 P1 108.14(9) . . ?
C6 C3 C4 108.62(12) . . ?
C4 C3 P1 107.75(9) . . ?
C36 C37 C38 119.60(13) . . ?
C36 C37 C26 117.41(13) . . ?
C26 C37 C38 122.96(13) . . ?
C91 O4 C91A 51.2(2) 2_876 2_876 ?
C91 O4 C91A 128.8(2) . 2_876 ?
C91A O4 C91A 180.0(3) . 2_876 ?
C49 C46 P2 108.65(10) . . ?
C49 C46 C47 108.43(13) . . ?
C47 C46 P2 107.39(10) . . ?
C48 C46 P2 111.52(10) . . ?
C48 C46 C49 110.59(13) . . ?
C48 C46 C47 110.14(13) . . ?
C66 C67 Y2 73.75(8) . . ?
C66 C67 C68 106.41(11) . . ?
C66 C67 C74 123.86(12) . . ?
C68 C67 Y2 76.88(7) . . ?
C68 C67 C74 129.31(12) . . ?
C74 C67 Y2 120.55(9) . . ?
C34 C35 C36 122.59(14) . . ?
C68 C80 C81 122.66(13) . . ?
C79 C80 C68 117.89(13) . . ?
C79 C80 C81 119.41(13) . . ?
C19 C20 C15 122.48(13) . . ?
C17 C18 C19 119.83(13) . . ?
C17 C16 C15 121.28(13) . . ?
C80 C79 C78 122.42(13) . . ?
C27 C28 C30 110.85(12) . . ?
C27 C28 C29 112.72(12) . . ?
C29 C28 C30 109.44(13) . . ?
C24 C31 C33 111.33(12) . . ?
C24 C31 C32 112.52(11) . . ?
C32 C31 C33 108.74(12) . . ?
C37 C36 C35 122.71(13) . . ?
C77 C69 Y2 123.91(9) . . ?
C77 C69 C68 119.98(12) . . ?
C68 C69 Y2 73.63(7) . . ?
C70 C69 Y2 72.31(7) . . ?
C70 C69 C77 131.82(12) . . ?
C70 C69 C68 107.98(11) . . ?
C51 C52 C56 119.75(14) . . ?
C53 C52 C51 119.55(14) . . ?
C53 C52 C56 120.70(14) . . ?
C52 C51 C50 121.78(14) . . ?
C61 C62 C64 120.29(13) . . ?
C63 C62 C61 119.68(13) . . ?
C63 C62 C64 120.03(14) . . ?
C67 C74 C75 112.16(12) . . ?
C67 C74 C76 110.94(12) . . ?
C75 C74 C76 108.95(13) . . ?
C52 C53 C54 120.65(13) . . ?
C70 C71 C73 109.03(12) . . ?
C70 C71 C72 112.98(12) . . ?
C72 C71 C73 109.86(12) . . ?
C9 C8 C7 121.06(15) . . ?
C66 C70 Y2 73.02(8) . . ?
C66 C70 C69 106.20(12) . . ?
C66 C70 C71 123.70(12) . . ?
C69 C70 Y2 77.19(7) . . ?
C69 C70 C71 129.02(12) . . ?
C71 C70 Y2 124.26(9) . . ?
C43 C42 C41 102.68(12) . . ?
N3 C50 C51 124.48(13) . . ?
N3 C50 C55 118.81(12) . . ?
C51 C50 C55 116.70(12) . . ?
C60 C61 C62 120.07(13) . . ?
C18 C17 C16 120.34(13) . . ?
C18 C17 C22 120.27(14) . . ?
C16 C17 C22 119.38(14) . . ?
C9 C10 C11 120.60(14) . . ?
N2 C01L P1 104.96(9) . . ?
C62 C63 C58 121.86(13) . . ?
C25 C26 Y1 73.66(7) . . ?
C37 C26 Y1 120.95(9) . . ?
C37 C26 C25 119.92(12) . . ?
C27 C26 Y1 73.37(7) . . ?
C27 C26 C25 107.68(11) . . ?
C27 C26 C37 132.33(13) . . ?
N2 C15 C20 118.14(12) . . ?
N2 C15 C16 125.25(12) . . ?
C16 C15 C20 116.61(12) . . ?
C60 C59 C58 121.54(13) . . ?
C8 C9 C13 119.45(16) . . ?
C10 C9 C8 120.08(15) . . ?
C10 C9 C13 120.46(15) . . ?
C24 C23 Y1 75.09(8) . . ?
C24 C23 C27 111.71(12) . . ?
C27 C23 Y1 75.78(8) . . ?
C61 C60 C59 119.96(14) . . ?
C61 C60 C65 120.66(13) . . ?
C59 C60 C65 119.37(14) . . ?
C10 C11 C14 120.69(14) . . ?
C12 C11 C10 119.04(15) . . ?
C12 C11 C14 120.26(15) . . ?
C28 C27 Y1 122.40(9) . . ?
C26 C27 Y1 75.96(8) . . ?
C26 C27 C28 128.57(12) . . ?
C23 C27 Y1 73.54(8) . . ?
C23 C27 C28 124.49(12) . . ?
C23 C27 C26 106.40(12) . . ?
C54 C55 C50 121.98(13) . . ?
N3 C44 P2 106.21(9) . . ?
N1 C1 P1 105.72(9) . . ?
O1 C43 C42 104.71(12) . . ?
N4 C58 C63 118.51(12) . . ?
N4 C58 C59 124.61(13) . . ?
C59 C58 C63 116.89(12) . . ?
N1 C7 C8 124.97(13) . . ?
N1 C7 C12 118.22(13) . . ?
C8 C7 C12 116.81(13) . . ?
C11 C12 C7 122.33(14) . . ?
O1 C40 C41 104.93(12) . . ?
C87 O3 C89 105.0(3) . . ?
C87 O3 C89A 131.8(5) . . ?
C40 C41 C42 102.06(12) . . ?
O2 C86 C85 104.66(12) . . ?
O2 C83 C84 105.16(12) . . ?
C86 C85 C84 103.03(13) . . ?
N4 C45 P2 105.15(9) . . ?
C83 C84 C85 101.60(14) . . ?
O3 C87 C88 108.6(2) . . ?
O4 C91 C92 116.4(3) . . ?
O4 C91A C92A 120.2(3) . . ?
O3 C89 C90 107.7(4) . . ?
C90A C89A O3 100.9(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
