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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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data_eli_167b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2296317'
loop_
_audit_author_name
_audit_author_address
'Elishua D. Litle'
;Texas A and M university
United States of America
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-08-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C33 H29 N O P), 2(B F4), C4 H10 O'
_chemical_formula_sum            'C70 H68 B2 F8 N2 O3 P2'
_chemical_formula_weight         1220.82
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   8.3585(6)
_cell_length_b                   14.7884(10)
_cell_length_c                   25.0191(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.077(4)
_cell_angle_gamma                90
_cell_volume                     3092.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      74.701
_cell_measurement_theta_min      2.988
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.738
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1305 before and 0.0930 after correction.
The Ratio of minimum to maximum transmission is 0.8787.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52504
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.261
_diffrn_reflns_theta_min         2.988
_diffrn_ambient_temperature      110.0
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.875
_reflns_Friedel_fraction_max     0.875
_reflns_number_gt                9266
_reflns_number_total             10607
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 3343 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.062(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         10607
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.028
_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)+(0.0813P)²+0.2663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1481
_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:
 C35(H35A,H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C24(H24),
  C25(H25), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C3'(H3'),
 C4'(H4'), C5'(H5'), C6'(H6'), C8'(H8'), C9'(H9'), C10'(H10'), C11'(H11'),
 C12'(H12'), C14'(H14'), C15'(H15'), C16'(H16'), C17'(H17'), C18'(H18'),
 C21'(H21'), C22'(H22'), C26'(H26'), C27'(H27'), C29'(H29'), C30'(H30'),
 C31'(H31'), C32'(H32'), C33'(H33')
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C24'(H24A,H24B,H24C), C25'(H25A,
 H25B,H25C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C)
;
_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 0.61786(13) -0.04014(8) 0.75180(5) 0.0250(3) Uani 1 1 d . . . . .
O1 O 0.5284(4) 0.0461(2) 0.74419(15) 0.0278(7) Uani 1 1 d . . . . .
N1 N 0.6495(6) 0.4325(3) 0.65751(18) 0.0334(10) Uani 1 1 d . . . . .
C1 C 0.8291(6) -0.0257(3) 0.7414(2) 0.0256(9) Uani 1 1 d . . . . .
C2 C 0.9030(6) 0.0566(3) 0.7550(2) 0.0271(10) Uani 1 1 d . . . . .
C3 C 1.0673(6) 0.0671(4) 0.7453(2) 0.0333(11) Uani 1 1 d . . . . .
H3 H 1.1175 0.1230 0.7536 0.040 Uiso 1 1 calc R U . . .
C4 C 1.1567(6) -0.0014(4) 0.7240(2) 0.0373(12) Uani 1 1 d . . . . .
H4 H 1.2683 0.0066 0.7187 0.045 Uiso 1 1 calc R U . . .
C5 C 1.0842(6) -0.0836(4) 0.7100(2) 0.0355(12) Uani 1 1 d . . . . .
H5 H 1.1459 -0.1313 0.6950 0.043 Uiso 1 1 calc R U . . .
C6 C 0.9215(6) -0.0944(3) 0.7182(2) 0.0291(10) Uani 1 1 d . . . . .
H6 H 0.8714 -0.1494 0.7080 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5544(6) -0.1268(3) 0.7048(2) 0.0281(10) Uani 1 1 d . . . . .
C8 C 0.5679(7) -0.1077(4) 0.6506(2) 0.0381(12) Uani 1 1 d . . . . .
H8 H 0.6194 -0.0539 0.6390 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5055(9) -0.1679(4) 0.6133(3) 0.0475(15) Uani 1 1 d . . . . .
H9 H 0.5145 -0.1551 0.5763 0.057 Uiso 1 1 calc R U . . .
C10 C 0.4295(8) -0.2470(4) 0.6301(3) 0.0472(15) Uani 1 1 d . . . . .
H10 H 0.3862 -0.2878 0.6046 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4178(7) -0.2656(4) 0.6840(3) 0.0429(14) Uani 1 1 d . . . . .
H11 H 0.3674 -0.3197 0.6957 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4800(6) -0.2051(4) 0.7214(2) 0.0338(11) Uani 1 1 d . . . . .
H12 H 0.4710 -0.2179 0.7585 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5947(6) -0.0858(3) 0.8180(2) 0.0299(10) Uani 1 1 d . . . . .
C14 C 0.7018(7) -0.1491(4) 0.8394(2) 0.0342(11) Uani 1 1 d . . . . .
H14 H 0.7880 -0.1705 0.8181 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6836(8) -0.1807(4) 0.8909(3) 0.0418(13) Uani 1 1 d . . . . .
H15 H 0.7559 -0.2240 0.9052 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5576(8) -0.1482(5) 0.9216(2) 0.0460(14) Uani 1 1 d . . . . .
H16 H 0.5447 -0.1688 0.9573 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4525(7) -0.0869(4) 0.9010(3) 0.0429(14) Uani 1 1 d . . . . .
H17 H 0.3666 -0.0656 0.9224 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4697(7) -0.0554(4) 0.8488(2) 0.0375(12) Uani 1 1 d . . . . .
H18 H 0.3954 -0.0131 0.8346 0.045 Uiso 1 1 calc R U . . .
C19 C 0.8161(6) 0.1335(3) 0.7800(2) 0.0283(10) Uani 1 1 d . . . . .
C20 C 0.7903(6) 0.2121(3) 0.7507(2) 0.0273(10) Uani 1 1 d . . . . .
C21 C 0.8013(6) 0.2106(3) 0.6936(2) 0.0293(10) Uani 1 1 d . . . . .
H21 H 0.8423 0.1580 0.6767 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7556(6) 0.2814(3) 0.6629(2) 0.0308(11) Uani 1 1 d . . . . .
H22 H 0.7609 0.2765 0.6250 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6991(6) 0.3638(3) 0.6867(2) 0.0292(10) Uani 1 1 d . . . . .
C24 C 0.7015(6) 0.3699(3) 0.7440(2) 0.0283(10) Uani 1 1 d . . . . .
H24 H 0.6729 0.4250 0.7610 0.034 Uiso 1 1 calc R U . . .
C25 C 0.7442(6) 0.2974(3) 0.7740(2) 0.0277(10) Uani 1 1 d . . . . .
H25 H 0.7438 0.3031 0.8119 0.033 Uiso 1 1 calc R U . . .
C26 C 0.6464(9) 0.4306(4) 0.5988(2) 0.0427(13) Uani 1 1 d . . . . .
H26A H 0.7470 0.4551 0.5849 0.064 Uiso 1 1 calc R U . . .
H26B H 0.5568 0.4674 0.5859 0.064 Uiso 1 1 calc R U . . .
H26C H 0.6332 0.3681 0.5865 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6019(8) 0.5192(4) 0.6814(2) 0.0400(13) Uani 1 1 d . . . . .
H27A H 0.5331 0.5080 0.7124 0.060 Uiso 1 1 calc R U . . .
H27B H 0.5434 0.5552 0.6549 0.060 Uiso 1 1 calc R U . . .
H27C H 0.6976 0.5523 0.6929 0.060 Uiso 1 1 calc R U . . .
C28 C 0.7715(6) 0.1236(3) 0.8367(2) 0.0297(10) Uani 1 1 d . . . . .
C29 C 0.6337(7) 0.1643(4) 0.8571(2) 0.0332(11) Uani 1 1 d . . . . .
H29 H 0.5679 0.1996 0.8342 0.040 Uiso 1 1 calc R U . . .
C30 C 0.5917(8) 0.1538(4) 0.9106(2) 0.0422(13) Uani 1 1 d . . . . .
H30 H 0.5006 0.1840 0.9246 0.051 Uiso 1 1 calc R U . . .
C31 C 0.6845(9) 0.0984(4) 0.9436(2) 0.0442(14) Uani 1 1 d . . . . .
H31 H 0.6559 0.0903 0.9800 0.053 Uiso 1 1 calc R U . . .
C32 C 0.8173(8) 0.0558(4) 0.9233(2) 0.0397(13) Uani 1 1 d . . . . .
H32 H 0.8800 0.0181 0.9458 0.048 Uiso 1 1 calc R U . . .
C33 C 0.8609(7) 0.0673(4) 0.8701(2) 0.0341(11) Uani 1 1 d . . . . .
H33 H 0.9520 0.0367 0.8564 0.041 Uiso 1 1 calc R U . . .
P1' P 0.39015(13) 0.48217(8) 0.36017(5) 0.0239(2) Uani 1 1 d . . . . .
O1' O 0.4430(4) 0.4865(2) 0.30341(14) 0.0298(7) Uani 1 1 d . . . . .
N1' N 0.3474(6) 0.8038(3) 0.11045(18) 0.0339(10) Uani 1 1 d . . . . .
C1' C 0.2682(6) 0.5788(3) 0.37821(19) 0.0263(9) Uani 1 1 d . . . . .
C2' C 0.1810(6) 0.6272(3) 0.33844(19) 0.0243(9) Uani 1 1 d . . . . .
C3' C 0.1055(6) 0.7073(3) 0.3527(2) 0.0287(10) Uani 1 1 d . . . . .
H3' H 0.0500 0.7407 0.3260 0.034 Uiso 1 1 calc R U . . .
C4' C 0.1088(6) 0.7403(3) 0.4050(2) 0.0305(10) Uani 1 1 d . . . . .
H4' H 0.0573 0.7956 0.4137 0.037 Uiso 1 1 calc R U . . .
C5' C 0.1876(6) 0.6913(3) 0.4440(2) 0.0297(10) Uani 1 1 d . . . . .
H5' H 0.1868 0.7116 0.4800 0.036 Uiso 1 1 calc R U . . .
C6' C 0.2689(6) 0.6117(3) 0.43034(19) 0.0277(10) Uani 1 1 d . . . . .
H6' H 0.3256 0.5796 0.4572 0.033 Uiso 1 1 calc R U . . .
C7' C 0.5553(6) 0.4855(3) 0.4069(2) 0.0294(10) Uani 1 1 d . . . . .
C8' C 0.6448(7) 0.5655(4) 0.4111(2) 0.0356(11) Uani 1 1 d . . . . .
H8' H 0.6115 0.6181 0.3923 0.043 Uiso 1 1 calc R U . . .
C9' C 0.7807(7) 0.5684(5) 0.4424(2) 0.0417(13) Uani 1 1 d . . . . .
H9' H 0.8406 0.6228 0.4451 0.050 Uiso 1 1 calc R U . . .
C10' C 0.8304(7) 0.4913(5) 0.4702(2) 0.0438(14) Uani 1 1 d . . . . .
H10' H 0.9237 0.4929 0.4919 0.053 Uiso 1 1 calc R U . . .
C11' C 0.7415(7) 0.4126(4) 0.4657(2) 0.0402(13) Uani 1 1 d . . . . .
H11' H 0.7757 0.3599 0.4842 0.048 Uiso 1 1 calc R U . . .
C12' C 0.6044(6) 0.4092(4) 0.4351(2) 0.0312(11) Uani 1 1 d . . . . .
H12' H 0.5437 0.3550 0.4332 0.037 Uiso 1 1 calc R U . . .
C13' C 0.2773(6) 0.3815(3) 0.37462(19) 0.0267(10) Uani 1 1 d . . . . .
C14' C 0.2653(6) 0.3161(3) 0.3351(2) 0.0301(10) Uani 1 1 d . . . . .
H14' H 0.3152 0.3256 0.3015 0.036 Uiso 1 1 calc R U . . .
C15' C 0.1809(7) 0.2368(4) 0.3444(2) 0.0385(12) Uani 1 1 d . . . . .
H15' H 0.1736 0.1923 0.3171 0.046 Uiso 1 1 calc R U . . .
C16' C 0.1076(7) 0.2222(4) 0.3929(2) 0.0361(12) Uani 1 1 d . . . . .
H16' H 0.0499 0.1679 0.3991 0.043 Uiso 1 1 calc R U . . .
C17' C 0.1185(7) 0.2873(4) 0.4327(2) 0.0349(11) Uani 1 1 d . . . . .
H17' H 0.0676 0.2773 0.4662 0.042 Uiso 1 1 calc R U . . .
C18' C 0.2030(6) 0.3672(4) 0.4243(2) 0.0306(10) Uani 1 1 d . . . . .
H18' H 0.2104 0.4114 0.4518 0.037 Uiso 1 1 calc R U . . .
C19' C 0.1569(6) 0.5923(3) 0.28321(18) 0.0235(9) Uani 1 1 d . . . . .
C20' C 0.2004(6) 0.6454(3) 0.24025(19) 0.0245(9) Uani 1 1 d . . . . .
C21' C 0.3099(6) 0.7205(3) 0.24616(19) 0.0257(10) Uani 1 1 d . . . . .
H21' H 0.3503 0.7338 0.2808 0.031 Uiso 1 1 calc R U . . .
C22' C 0.3575(6) 0.7726(3) 0.2048(2) 0.0267(10) Uani 1 1 d . . . . .
H22' H 0.4292 0.8214 0.2109 0.032 Uiso 1 1 calc R U . . .
C23' C 0.3003(6) 0.7547(3) 0.1518(2) 0.0276(10) Uani 1 1 d . . . . .
C24' C 0.3015(9) 0.7814(5) 0.0557(2) 0.0499(16) Uani 1 1 d . . . . .
H24A H 0.3085 0.7159 0.0505 0.075 Uiso 1 1 calc R U . . .
H24B H 0.3737 0.8119 0.0307 0.075 Uiso 1 1 calc R U . . .
H24C H 0.1914 0.8015 0.0492 0.075 Uiso 1 1 calc R U . . .
C25' C 0.4386(8) 0.8878(4) 0.1156(3) 0.0426(13) Uani 1 1 d . . . . .
H25A H 0.4584 0.9004 0.1535 0.064 Uiso 1 1 calc R U . . .
H25B H 0.3775 0.9377 0.0998 0.064 Uiso 1 1 calc R U . . .
H25C H 0.5410 0.8816 0.0969 0.064 Uiso 1 1 calc R U . . .
C26' C 0.1890(6) 0.6824(4) 0.1448(2) 0.0306(10) Uani 1 1 d . . . . .
H26' H 0.1482 0.6695 0.1102 0.037 Uiso 1 1 calc R U . . .
C27' C 0.1412(6) 0.6322(3) 0.1869(2) 0.0279(10) Uani 1 1 d . . . . .
H27' H 0.0645 0.5858 0.1810 0.033 Uiso 1 1 calc R U . . .
C28' C 0.0704(6) 0.5066(3) 0.27752(19) 0.0252(9) Uani 1 1 d . . . . .
C29' C 0.0999(6) 0.4484(3) 0.23408(19) 0.0266(9) Uani 1 1 d . . . . .
H29' H 0.1831 0.4621 0.2095 0.032 Uiso 1 1 calc R U . . .
C30' C 0.0079(7) 0.3707(3) 0.2268(2) 0.0313(11) Uani 1 1 d . . . . .
H30' H 0.0272 0.3321 0.1971 0.038 Uiso 1 1 calc R U . . .
C31' C -0.1116(7) 0.3499(4) 0.2630(2) 0.0355(12) Uani 1 1 d . . . . .
H31' H -0.1762 0.2979 0.2575 0.043 Uiso 1 1 calc R U . . .
C32' C -0.1382(7) 0.4042(4) 0.3073(2) 0.0339(11) Uani 1 1 d . . . . .
H32' H -0.2184 0.3887 0.3325 0.041 Uiso 1 1 calc R U . . .
C33' C -0.0465(6) 0.4814(3) 0.3142(2) 0.0289(10) Uani 1 1 d . . . . .
H33' H -0.0639 0.5181 0.3448 0.035 Uiso 1 1 calc R U . . .
F1 F 0.9416(7) 0.1347(4) 0.58776(17) 0.0814(16) Uani 1 1 d . . . . .
F2 F 0.7513(7) 0.0522(3) 0.5447(2) 0.0767(15) Uani 1 1 d . . . . .
F3 F 0.9458(5) 0.1220(3) 0.49787(15) 0.0573(10) Uani 1 1 d . . . . .
F4 F 0.7479(7) 0.2048(3) 0.53875(18) 0.0679(13) Uani 1 1 d . . . . .
B1 B 0.8454(11) 0.1295(5) 0.5417(3) 0.0476(17) Uani 1 1 d . . . . .
F1' F 0.2319(10) 0.4652(4) 0.5431(2) 0.102(2) Uani 1 1 d . . . . .
F2' F 0.1706(12) 0.6111(4) 0.5533(2) 0.124(3) Uani 1 1 d . . . . .
F3' F 0.2810(6) 0.5368(3) 0.62120(15) 0.0668(13) Uani 1 1 d . . . . .
F4' F 0.0274(6) 0.5026(3) 0.5976(2) 0.0745(14) Uani 1 1 d . . . . .
O2 O 0.0413(10) 0.8366(6) 0.5349(3) 0.095(2) Uani 1 1 d . . . . .
C34 C 0.2374(15) 0.9372(9) 0.5038(5) 0.093(3) Uani 1 1 d . . . . .
H34A H 0.1802 0.9366 0.4695 0.139 Uiso 1 1 calc R U . . .
H34B H 0.3249 0.8931 0.5027 0.139 Uiso 1 1 calc R U . . .
H34C H 0.2812 0.9978 0.5102 0.139 Uiso 1 1 calc R U . . .
C35 C 0.1246(15) 0.9133(7) 0.5477(5) 0.091(3) Uani 1 1 d . . . . .
H35A H 0.1853 0.9034 0.5812 0.110 Uiso 1 1 calc R U . . .
H35B H 0.0490 0.9638 0.5536 0.110 Uiso 1 1 calc R U . . .
C36 C -0.0612(17) 0.8066(10) 0.5761(5) 0.111(4) Uani 1 1 d . . . . .
H36A H -0.1359 0.8557 0.5862 0.134 Uiso 1 1 calc R U . . .
H36B H 0.0026 0.7901 0.6080 0.134 Uiso 1 1 calc R U . . .
C37 C -0.1540(17) 0.7255(9) 0.5567(6) 0.115(4) Uani 1 1 d . . . . .
H37A H -0.2029 0.7393 0.5220 0.172 Uiso 1 1 calc R U . . .
H37B H -0.2379 0.7106 0.5825 0.172 Uiso 1 1 calc R U . . .
H37C H -0.0815 0.6738 0.5528 0.172 Uiso 1 1 calc R U . . .
B1' B 0.1790(14) 0.5287(6) 0.5784(3) 0.063(3) 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
P1 O1 1.491(3) . ?
P1 C1 1.798(5) . ?
P1 C7 1.817(5) . ?
P1 C13 1.800(5) . ?
N1 C23 1.317(7) . ?
N1 C26 1.469(7) . ?
N1 C27 1.471(7) . ?
C1 C2 1.406(7) . ?
C1 C6 1.401(7) . ?
C2 C3 1.404(7) . ?
C2 C19 1.489(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(8) . ?
C7 C12 1.379(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(8) . ?
C13 C18 1.375(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(7) . ?
C19 C28 1.473(7) . ?
C20 C21 1.431(7) . ?
C20 C25 1.443(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.354(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.437(7) . ?
C23 C24 1.437(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.357(7) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.396(8) . ?
C28 C33 1.396(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(8) . ?
C33 H33 0.9500 . ?
P1' O1' 1.489(3) . ?
P1' C1' 1.813(5) . ?
P1' C7' 1.808(5) . ?
P1' C13' 1.799(5) . ?
N1' C23' 1.324(7) . ?
N1' C24' 1.460(7) . ?
N1' C25' 1.464(7) . ?
C1' C2' 1.425(7) . ?
C1' C6' 1.392(7) . ?
C2' C3' 1.390(7) . ?
C2' C19' 1.488(6) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.399(7) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.380(7) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.402(7) . ?
C6' H6' 0.9500 . ?
C7' C8' 1.404(8) . ?
C7' C12' 1.392(7) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.380(8) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.398(9) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.385(10) . ?
C11' H11' 0.9500 . ?
C11' C12' 1.379(8) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.387(7) . ?
C13' C18' 1.407(7) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.388(8) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.378(9) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.388(8) . ?
C17' H17' 0.9500 . ?
C17' C18' 1.393(8) . ?
C18' H18' 0.9500 . ?
C19' C20' 1.381(7) . ?
C19' C28' 1.466(7) . ?
C20' C21' 1.446(7) . ?
C20' C27' 1.436(7) . ?
C21' H21' 0.9500 . ?
C21' C22' 1.349(7) . ?
C22' H22' 0.9500 . ?
C22' C23' 1.435(7) . ?
C23' C26' 1.428(7) . ?
C24' H24A 0.9800 . ?
C24' H24B 0.9800 . ?
C24' H24C 0.9800 . ?
C25' H25A 0.9800 . ?
C25' H25B 0.9800 . ?
C25' H25C 0.9800 . ?
C26' H26' 0.9500 . ?
C26' C27' 1.350(7) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.409(7) . ?
C28' C33' 1.393(7) . ?
C29' H29' 0.9500 . ?
C29' C30' 1.394(7) . ?
C30' H30' 0.9500 . ?
C30' C31' 1.384(8) . ?
C31' H31' 0.9500 . ?
C31' C32' 1.385(8) . ?
C32' H32' 0.9500 . ?
C32' C33' 1.385(8) . ?
C33' H33' 0.9500 . ?
F1 B1 1.406(9) . ?
F2 B1 1.390(9) . ?
F3 B1 1.387(8) . ?
F4 B1 1.381(9) . ?
F1' B1' 1.363(12) . ?
F2' B1' 1.373(10) . ?
F3' B1' 1.373(10) . ?
F4' B1' 1.410(12) . ?
O2 C35 1.369(12) . ?
O2 C36 1.413(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.491(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.509(18) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
O1 P1 C1 111.9(2) . . ?
O1 P1 C7 112.0(2) . . ?
O1 P1 C13 112.6(2) . . ?
C1 P1 C7 106.0(2) . . ?
C1 P1 C13 106.5(2) . . ?
C13 P1 C7 107.4(2) . . ?
C23 N1 C26 123.0(5) . . ?
C23 N1 C27 122.2(5) . . ?
C26 N1 C27 114.7(5) . . ?
C2 C1 P1 119.9(4) . . ?
C6 C1 P1 121.0(4) . . ?
C6 C1 C2 119.0(5) . . ?
C1 C2 C19 123.3(4) . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 C19 117.8(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.1(5) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(5) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 P1 117.7(4) . . ?
C12 C7 P1 122.0(4) . . ?
C12 C7 C8 120.0(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.4(6) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 P1 122.2(4) . . ?
C18 C13 P1 118.5(4) . . ?
C18 C13 C14 119.4(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.9(6) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(6) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 119.7(6) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C2 119.4(5) . . ?
C20 C19 C28 123.5(5) . . ?
C28 C19 C2 117.0(4) . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 C25 123.9(5) . . ?
C21 C20 C25 115.8(4) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.5(5) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(5) . . ?
C23 C22 H22 119.6 . . ?
N1 C23 C22 121.9(5) . . ?
N1 C23 C24 120.6(5) . . ?
C22 C23 C24 117.6(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 118.8 . . ?
C24 C25 C20 122.4(5) . . ?
C24 C25 H25 118.8 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C19 121.2(5) . . ?
C33 C28 C19 120.0(5) . . ?
C33 C28 C29 118.6(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(6) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(6) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(5) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.4(5) . . ?
C32 C33 H33 119.8 . . ?
O1' P1' C1' 111.8(2) . . ?
O1' P1' C7' 112.8(2) . . ?
O1' P1' C13' 112.6(2) . . ?
C7' P1' C1' 104.3(2) . . ?
C13' P1' C1' 107.9(2) . . ?
C13' P1' C7' 107.0(2) . . ?
C23' N1' C24' 122.1(5) . . ?
C23' N1' C25' 123.5(5) . . ?
C24' N1' C25' 114.3(5) . . ?
C2' C1' P1' 120.6(4) . . ?
C6' C1' P1' 120.5(4) . . ?
C6' C1' C2' 118.7(4) . . ?
C1' C2' C19' 122.9(4) . . ?
C3' C2' C1' 118.8(4) . . ?
C3' C2' C19' 118.2(4) . . ?
C2' C3' H3' 119.1 . . ?
C2' C3' C4' 121.9(5) . . ?
C4' C3' H3' 119.1 . . ?
C3' C4' H4' 120.4 . . ?
C5' C4' C3' 119.2(5) . . ?
C5' C4' H4' 120.4 . . ?
C4' C5' H5' 120.0 . . ?
C4' C5' C6' 120.0(5) . . ?
C6' C5' H5' 120.0 . . ?
C1' C6' C5' 121.3(5) . . ?
C1' C6' H6' 119.3 . . ?
C5' C6' H6' 119.3 . . ?
C8' C7' P1' 118.6(4) . . ?
C12' C7' P1' 122.0(4) . . ?
C12' C7' C8' 119.2(5) . . ?
C7' C8' H8' 119.8 . . ?
C9' C8' C7' 120.5(6) . . ?
C9' C8' H8' 119.8 . . ?
C8' C9' H9' 120.0 . . ?
C8' C9' C10' 120.0(6) . . ?
C10' C9' H9' 120.0 . . ?
C9' C10' H10' 120.5 . . ?
C11' C10' C9' 119.1(5) . . ?
C11' C10' H10' 120.5 . . ?
C10' C11' H11' 119.3 . . ?
C12' C11' C10' 121.4(6) . . ?
C12' C11' H11' 119.3 . . ?
C7' C12' H12' 120.1 . . ?
C11' C12' C7' 119.8(5) . . ?
C11' C12' H12' 120.1 . . ?
C14' C13' P1' 118.1(4) . . ?
C14' C13' C18' 119.5(5) . . ?
C18' C13' P1' 122.3(4) . . ?
C13' C14' H14' 119.8 . . ?
C13' C14' C15' 120.5(5) . . ?
C15' C14' H14' 119.8 . . ?
C14' C15' H15' 119.8 . . ?
C16' C15' C14' 120.4(5) . . ?
C16' C15' H15' 119.8 . . ?
C15' C16' H16' 120.2 . . ?
C15' C16' C17' 119.7(5) . . ?
C17' C16' H16' 120.2 . . ?
C16' C17' H17' 119.6 . . ?
C16' C17' C18' 120.9(5) . . ?
C18' C17' H17' 119.6 . . ?
C13' C18' H18' 120.5 . . ?
C17' C18' C13' 119.1(5) . . ?
C17' C18' H18' 120.5 . . ?
C20' C19' C2' 119.3(4) . . ?
C20' C19' C28' 123.2(4) . . ?
C28' C19' C2' 117.1(4) . . ?
C19' C20' C21' 121.6(4) . . ?
C19' C20' C27' 123.7(4) . . ?
C27' C20' C21' 114.7(4) . . ?
C20' C21' H21' 118.4 . . ?
C22' C21' C20' 123.1(5) . . ?
C22' C21' H21' 118.4 . . ?
C21' C22' H22' 119.8 . . ?
C21' C22' C23' 120.4(5) . . ?
C23' C22' H22' 119.8 . . ?
N1' C23' C22' 121.5(5) . . ?
N1' C23' C26' 120.6(5) . . ?
C26' C23' C22' 117.9(4) . . ?
N1' C24' H24A 109.5 . . ?
N1' C24' H24B 109.5 . . ?
N1' C24' H24C 109.5 . . ?
H24A C24' H24B 109.5 . . ?
H24A C24' H24C 109.5 . . ?
H24B C24' H24C 109.5 . . ?
N1' C25' H25A 109.5 . . ?
N1' C25' H25B 109.5 . . ?
N1' C25' H25C 109.5 . . ?
H25A C25' H25B 109.5 . . ?
H25A C25' H25C 109.5 . . ?
H25B C25' H25C 109.5 . . ?
C23' C26' H26' 119.7 . . ?
C27' C26' C23' 120.7(5) . . ?
C27' C26' H26' 119.7 . . ?
C20' C27' H27' 118.4 . . ?
C26' C27' C20' 123.2(5) . . ?
C26' C27' H27' 118.4 . . ?
C29' C28' C19' 121.1(4) . . ?
C33' C28' C19' 120.9(4) . . ?
C33' C28' C29' 117.9(5) . . ?
C28' C29' H29' 119.8 . . ?
C30' C29' C28' 120.5(5) . . ?
C30' C29' H29' 119.8 . . ?
C29' C30' H30' 120.1 . . ?
C31' C30' C29' 119.7(5) . . ?
C31' C30' H30' 120.1 . . ?
C30' C31' H31' 119.6 . . ?
C30' C31' C32' 120.7(5) . . ?
C32' C31' H31' 119.6 . . ?
C31' C32' H32' 120.4 . . ?
C33' C32' C31' 119.2(5) . . ?
C33' C32' H32' 120.4 . . ?
C28' C33' H33' 119.1 . . ?
C32' C33' C28' 121.8(5) . . ?
C32' C33' H33' 119.1 . . ?
F2 B1 F1 108.9(6) . . ?
F3 B1 F1 107.9(7) . . ?
F3 B1 F2 108.6(5) . . ?
F4 B1 F1 109.7(5) . . ?
F4 B1 F2 109.4(7) . . ?
F4 B1 F3 112.3(6) . . ?
C35 O2 C36 113.4(10) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
O2 C35 C34 110.3(10) . . ?
O2 C35 H35A 109.6 . . ?
O2 C35 H35B 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
O2 C36 H36A 109.9 . . ?
O2 C36 H36B 109.9 . . ?
O2 C36 C37 109.0(10) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F1' B1' F2' 109.3(7) . . ?
F1' B1' F3' 111.3(9) . . ?
F1' B1' F4' 109.0(7) . . ?
F2' B1' F3' 108.1(7) . . ?
F2' B1' F4' 110.7(10) . . ?
F3' B1' F4' 108.4(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
P1 C1 C2 C3 -178.4(4) . . . . ?
P1 C1 C2 C19 2.5(7) . . . . ?
P1 C1 C6 C5 179.8(4) . . . . ?
P1 C7 C8 C9 -173.3(5) . . . . ?
P1 C7 C12 C11 173.2(4) . . . . ?
P1 C13 C14 C15 178.0(4) . . . . ?
P1 C13 C18 C17 -177.5(4) . . . . ?
O1 P1 C1 C2 32.8(5) . . . . ?
O1 P1 C1 C6 -145.0(4) . . . . ?
O1 P1 C7 C8 58.4(5) . . . . ?
O1 P1 C7 C12 -115.0(4) . . . . ?
O1 P1 C13 C14 -160.5(4) . . . . ?
O1 P1 C13 C18 17.9(5) . . . . ?
N1 C23 C24 C25 176.4(5) . . . . ?
C1 P1 C7 C8 -63.9(5) . . . . ?
C1 P1 C7 C12 122.7(4) . . . . ?
C1 P1 C13 C14 -37.5(5) . . . . ?
C1 P1 C13 C18 140.9(4) . . . . ?
C1 C2 C3 C4 -1.3(8) . . . . ?
C1 C2 C19 C20 -110.8(6) . . . . ?
C1 C2 C19 C28 73.2(6) . . . . ?
C2 C1 C6 C5 2.0(8) . . . . ?
C2 C3 C4 C5 1.7(9) . . . . ?
C2 C19 C20 C21 19.0(7) . . . . ?
C2 C19 C20 C25 -164.1(5) . . . . ?
C2 C19 C28 C29 -148.7(5) . . . . ?
C2 C19 C28 C33 26.5(7) . . . . ?
C3 C2 C19 C20 70.1(6) . . . . ?
C3 C2 C19 C28 -105.8(6) . . . . ?
C3 C4 C5 C6 -0.3(9) . . . . ?
C4 C5 C6 C1 -1.6(8) . . . . ?
C6 C1 C2 C3 -0.6(8) . . . . ?
C6 C1 C2 C19 -179.6(5) . . . . ?
C7 P1 C1 C2 155.2(4) . . . . ?
C7 P1 C1 C6 -22.6(5) . . . . ?
C7 P1 C13 C14 75.8(5) . . . . ?
C7 P1 C13 C18 -105.8(4) . . . . ?
C7 C8 C9 C10 0.0(10) . . . . ?
C8 C7 C12 C11 0.0(8) . . . . ?
C8 C9 C10 C11 -0.5(10) . . . . ?
C9 C10 C11 C12 0.7(9) . . . . ?
C10 C11 C12 C7 -0.5(9) . . . . ?
C12 C7 C8 C9 0.2(8) . . . . ?
C13 P1 C1 C2 -90.6(4) . . . . ?
C13 P1 C1 C6 91.6(5) . . . . ?
C13 P1 C7 C8 -177.5(4) . . . . ?
C13 P1 C7 C12 9.1(5) . . . . ?
C13 C14 C15 C16 -0.5(9) . . . . ?
C14 C13 C18 C17 0.9(8) . . . . ?
C14 C15 C16 C17 0.8(9) . . . . ?
C15 C16 C17 C18 -0.3(10) . . . . ?
C16 C17 C18 C13 -0.5(9) . . . . ?
C18 C13 C14 C15 -0.4(8) . . . . ?
C19 C2 C3 C4 177.8(5) . . . . ?
C19 C20 C21 C22 170.4(5) . . . . ?
C19 C20 C25 C24 -172.0(5) . . . . ?
C19 C28 C29 C30 179.4(5) . . . . ?
C19 C28 C33 C32 -178.4(5) . . . . ?
C20 C19 C28 C29 35.5(7) . . . . ?
C20 C19 C28 C33 -149.3(5) . . . . ?
C20 C21 C22 C23 2.6(8) . . . . ?
C21 C20 C25 C24 5.1(7) . . . . ?
C21 C22 C23 N1 -177.9(5) . . . . ?
C21 C22 C23 C24 3.3(8) . . . . ?
C22 C23 C24 C25 -4.9(7) . . . . ?
C23 C24 C25 C20 0.6(8) . . . . ?
C25 C20 C21 C22 -6.7(7) . . . . ?
C26 N1 C23 C22 0.5(8) . . . . ?
C26 N1 C23 C24 179.2(5) . . . . ?
C27 N1 C23 C22 -175.7(5) . . . . ?
C27 N1 C23 C24 2.9(8) . . . . ?
C28 C19 C20 C21 -165.4(5) . . . . ?
C28 C19 C20 C25 11.6(8) . . . . ?
C28 C29 C30 C31 -3.0(9) . . . . ?
C29 C28 C33 C32 -3.1(8) . . . . ?
C29 C30 C31 C32 0.8(9) . . . . ?
C30 C31 C32 C33 0.2(9) . . . . ?
C31 C32 C33 C28 1.0(8) . . . . ?
C33 C28 C29 C30 4.1(8) . . . . ?
P1' C1' C2' C3' -172.0(4) . . . . ?
P1' C1' C2' C19' 12.7(7) . . . . ?
P1' C1' C6' C5' 173.8(4) . . . . ?
P1' C7' C8' C9' -173.9(4) . . . . ?
P1' C7' C12' C11' 172.9(4) . . . . ?
P1' C13' C14' C15' 179.4(4) . . . . ?
P1' C13' C18' C17' -179.6(4) . . . . ?
O1' P1' C1' C2' 25.0(5) . . . . ?
O1' P1' C1' C6' -149.5(4) . . . . ?
O1' P1' C7' C8' 67.6(5) . . . . ?
O1' P1' C7' C12' -106.7(4) . . . . ?
O1' P1' C13' C14' 6.5(5) . . . . ?
O1' P1' C13' C18' -174.0(4) . . . . ?
N1' C23' C26' C27' 179.9(5) . . . . ?
C1' P1' C7' C8' -53.9(5) . . . . ?
C1' P1' C7' C12' 131.8(4) . . . . ?
C1' P1' C13' C14' 130.3(4) . . . . ?
C1' P1' C13' C18' -50.2(5) . . . . ?
C1' C2' C3' C4' -1.9(8) . . . . ?
C1' C2' C19' C20' -125.8(5) . . . . ?
C1' C2' C19' C28' 61.1(6) . . . . ?
C2' C1' C6' C5' -0.8(8) . . . . ?
C2' C3' C4' C5' -0.8(8) . . . . ?
C2' C19' C20' C21' 18.7(7) . . . . ?
C2' C19' C20' C27' -160.6(5) . . . . ?
C2' C19' C28' C29' -151.4(5) . . . . ?
C2' C19' C28' C33' 30.3(6) . . . . ?
C3' C2' C19' C20' 58.8(6) . . . . ?
C3' C2' C19' C28' -114.3(5) . . . . ?
C3' C4' C5' C6' 2.7(8) . . . . ?
C4' C5' C6' C1' -2.0(8) . . . . ?
C6' C1' C2' C3' 2.6(7) . . . . ?
C6' C1' C2' C19' -172.7(5) . . . . ?
C7' P1' C1' C2' 147.2(4) . . . . ?
C7' P1' C1' C6' -27.3(5) . . . . ?
C7' P1' C13' C14' -118.0(4) . . . . ?
C7' P1' C13' C18' 61.5(5) . . . . ?
C7' C8' C9' C10' 0.0(9) . . . . ?
C8' C7' C12' C11' -1.4(8) . . . . ?
C8' C9' C10' C11' 0.1(9) . . . . ?
C9' C10' C11' C12' -0.9(8) . . . . ?
C10' C11' C12' C7' 1.6(8) . . . . ?
C12' C7' C8' C9' 0.7(8) . . . . ?
C13' P1' C1' C2' -99.2(4) . . . . ?
C13' P1' C1' C6' 86.3(4) . . . . ?
C13' P1' C7' C8' -168.0(4) . . . . ?
C13' P1' C7' C12' 17.6(5) . . . . ?
C13' C14' C15' C16' 0.2(8) . . . . ?
C14' C13' C18' C17' -0.1(7) . . . . ?
C14' C15' C16' C17' 0.0(8) . . . . ?
C15' C16' C17' C18' -0.2(8) . . . . ?
C16' C17' C18' C13' 0.2(8) . . . . ?
C18' C13' C14' C15' -0.1(7) . . . . ?
C19' C2' C3' C4' 173.6(5) . . . . ?
C19' C20' C21' C22' 178.6(5) . . . . ?
C19' C20' C27' C26' -177.4(5) . . . . ?
C19' C28' C29' C30' -174.8(4) . . . . ?
C19' C28' C33' C32' 174.9(5) . . . . ?
C20' C19' C28' C29' 35.8(7) . . . . ?
C20' C19' C28' C33' -142.6(5) . . . . ?
C20' C21' C22' C23' -0.4(7) . . . . ?
C21' C20' C27' C26' 3.2(7) . . . . ?
C21' C22' C23' N1' -178.8(5) . . . . ?
C21' C22' C23' C26' 1.9(7) . . . . ?
C22' C23' C26' C27' -0.7(7) . . . . ?
C23' C26' C27' C20' -1.9(8) . . . . ?
C24' N1' C23' C22' 174.5(5) . . . . ?
C24' N1' C23' C26' -6.2(8) . . . . ?
C25' N1' C23' C22' -10.2(8) . . . . ?
C25' N1' C23' C26' 169.1(5) . . . . ?
C27' C20' C21' C22' -2.0(7) . . . . ?
C28' C19' C20' C21' -168.6(4) . . . . ?
C28' C19' C20' C27' 12.1(7) . . . . ?
C28' C29' C30' C31' -1.0(8) . . . . ?
C29' C28' C33' C32' -3.5(7) . . . . ?
C29' C30' C31' C32' -1.8(8) . . . . ?
C30' C31' C32' C33' 1.8(8) . . . . ?
C31' C32' C33' C28' 0.9(8) . . . . ?
C33' C28' C29' C30' 3.5(7) . . . . ?
C35 O2 C36 C37 176.6(11) . . . . ?
C36 O2 C35 C34 176.4(11) . . . . ?

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

data_eli163_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2296321'
loop_
_audit_author_name
_audit_author_address
'Elishua D. Litle'
;Texas A and M university
United States of America
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H38 N O2 P2, B F4'
_chemical_formula_sum            'C45 H38 B F4 N O2 P2'
_chemical_formula_weight         773.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.224(2)
_cell_length_b                   25.959(5)
_cell_length_c                   12.870(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.755(5)
_cell_angle_gamma                90
_cell_volume                     4082.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      68.210
_cell_measurement_theta_min      3.999
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0908 before and 0.0704 after correction. The Ratio of minimum to maximum transmission is 0.8272. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26069
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         3.999
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3522
_reflns_number_total             3817
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.112
_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)+(0.0645P)²+5.0077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1288
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C2(H2), C5(H5), C3(H3), C18(H18), C4(H4), C14(H14),
 C8(H8), C12(H12), C17(H17), C16(H16), C15(H15), C10(H10), C11(H11), C9(H9)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_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 0.38139(4) 0.83360(2) 0.27864(3) 0.02314(16) Uani 1 1 d . . . . .
F2 F 0.57540(13) 0.5000 0.62965(13) 0.0342(4) Uani 1 2 d S T P . .
F3 F 0.42659(14) 0.5000 0.73100(15) 0.0447(5) Uani 1 2 d S T P . .
O1 O 0.30245(10) 0.83437(5) 0.36406(10) 0.0265(3) Uani 1 1 d . . . . .
F1 F 0.57802(13) 0.54428(6) 0.77975(12) 0.0588(4) Uani 1 1 d . . . . .
N1 N 0.5000 0.62927(8) 0.5000 0.0227(4) Uani 1 2 d S T P . .
C19 C 0.5000 0.84266(10) 0.5000 0.0218(5) Uani 1 2 d S T P . .
C20 C 0.5000 0.78997(10) 0.5000 0.0222(5) Uani 1 2 d S T P . .
C6 C 0.54785(14) 0.87254(7) 0.41388(14) 0.0224(4) Uani 1 1 d . . . . .
C21 C 0.42422(14) 0.76061(7) 0.55996(13) 0.0224(4) Uani 1 1 d . . . . .
H21 H 0.3749 0.7785 0.6028 0.027 Uiso 1 1 calc R U . . .
C22 C 0.42076(14) 0.70867(7) 0.55754(14) 0.0244(4) Uani 1 1 d . . . . .
H22 H 0.3659 0.6908 0.5939 0.029 Uiso 1 1 calc R U . . .
C2 C 0.55604(15) 0.89810(8) 0.23332(15) 0.0287(4) Uani 1 1 d . . . . .
H2 H 0.5267 0.8971 0.1641 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5000 0.68025(10) 0.5000 0.0237(5) Uani 1 2 d S T P . .
C1 C 0.50548(14) 0.86976(7) 0.31078(14) 0.0236(4) Uani 1 1 d . . . . .
C13 C 0.42289(15) 0.76949(7) 0.24301(14) 0.0263(4) Uani 1 1 d . . . . .
C5 C 0.63730(15) 0.90454(7) 0.43599(15) 0.0270(4) Uani 1 1 d . . . . .
H5 H 0.6635 0.9082 0.5058 0.032 Uiso 1 1 calc R U . . .
C7 C 0.32090(15) 0.86162(7) 0.16190(14) 0.0273(4) Uani 1 1 d . . . . .
C3 C 0.64831(16) 0.92758(8) 0.25590(16) 0.0310(4) Uani 1 1 d . . . . .
H3 H 0.6838 0.9453 0.2019 0.037 Uiso 1 1 calc R U . . .
C18 C 0.51629(16) 0.75960(8) 0.18603(15) 0.0297(4) Uani 1 1 d . . . . .
H18 H 0.5610 0.7874 0.1646 0.036 Uiso 1 1 calc R U . . .
C4 C 0.68851(15) 0.93104(7) 0.35738(16) 0.0302(4) Uani 1 1 d . . . . .
H4 H 0.7512 0.9516 0.3732 0.036 Uiso 1 1 calc R U . . .
C14 C 0.35868(16) 0.72837(8) 0.27459(15) 0.0307(4) Uani 1 1 d . . . . .
H14 H 0.2949 0.7347 0.3130 0.037 Uiso 1 1 calc R U . . .
C24 C 0.42061(15) 0.59864(7) 0.55727(15) 0.0283(4) Uani 1 1 d . . . . .
H24A H 0.4465 0.5947 0.6297 0.042 Uiso 1 1 calc R U . . .
H24B H 0.4128 0.5646 0.5251 0.042 Uiso 1 1 calc R U . . .
H24C H 0.3496 0.6162 0.5553 0.042 Uiso 1 1 calc R U . . .
C8 C 0.25245(18) 0.90402(8) 0.17453(16) 0.0350(5) Uani 1 1 d . . . . .
H8 H 0.2459 0.9191 0.2413 0.042 Uiso 1 1 calc R U . . .
C12 C 0.33005(16) 0.84016(8) 0.06331(15) 0.0327(5) Uani 1 1 d . . . . .
H12 H 0.3765 0.8113 0.0535 0.039 Uiso 1 1 calc R U . . .
C17 C 0.54382(18) 0.70953(8) 0.16072(16) 0.0365(5) Uani 1 1 d . . . . .
H17 H 0.6066 0.7031 0.1209 0.044 Uiso 1 1 calc R U . . .
C16 C 0.48016(19) 0.66879(8) 0.19328(17) 0.0382(5) Uani 1 1 d . . . . .
H16 H 0.4998 0.6344 0.1767 0.046 Uiso 1 1 calc R U . . .
C15 C 0.38767(18) 0.67823(8) 0.25016(17) 0.0363(5) Uani 1 1 d . . . . .
H15 H 0.3441 0.6503 0.2725 0.044 Uiso 1 1 calc R U . . .
C10 C 0.20390(18) 0.90279(9) -0.00748(17) 0.0403(5) Uani 1 1 d . . . . .
H10 H 0.1643 0.9168 -0.0655 0.048 Uiso 1 1 calc R U . . .
C11 C 0.27150(18) 0.86089(10) -0.02030(16) 0.0399(5) Uani 1 1 d . . . . .
H11 H 0.2779 0.8461 -0.0873 0.048 Uiso 1 1 calc R U . . .
C9 C 0.19399(19) 0.92434(9) 0.09008(18) 0.0413(5) Uani 1 1 d . . . . .
H9 H 0.1471 0.9531 0.0992 0.050 Uiso 1 1 calc R U . . .
B1 B 0.5400(3) 0.5000 0.7325(3) 0.0300(7) Uani 1 2 d S T P . .


_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 O1 1.4849(13) . ?
P1 C1 1.8207(18) . ?
P1 C13 1.803(2) . ?
P1 C7 1.8070(19) . ?
F2 B1 1.405(4) . ?
F3 B1 1.386(4) . ?
F1 B1 1.375(2) . ?
N1 C23 1.323(3) . ?
N1 C24 1.470(2) . ?
N1 C24 1.470(2) 2_656 ?
C19 C20 1.368(4) . ?
C19 C6 1.487(2) . ?
C19 C6 1.487(2) 2_656 ?
C20 C21 1.441(2) 2_656 ?
C20 C21 1.442(2) . ?
C6 C1 1.411(3) . ?
C6 C5 1.395(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.349(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.440(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.398(3) . ?
C2 C3 1.386(3) . ?
C23 C22 1.440(2) 2_656 ?
C13 C18 1.399(3) . ?
C13 C14 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.394(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(3) . ?
C4 H4 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.379(3) . ?
C10 C9 1.383(3) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
B1 F1 1.375(2) 6_565 ?

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 P1 C1 112.37(8) . . ?
O1 P1 C13 113.28(8) . . ?
O1 P1 C7 110.58(8) . . ?
C13 P1 C1 107.14(8) . . ?
C13 P1 C7 105.74(9) . . ?
C7 P1 C1 107.35(9) . . ?
C23 N1 C24 122.74(10) . . ?
C23 N1 C24 122.74(10) . 2_656 ?
C24 N1 C24 114.5(2) . 2_656 ?
C20 C19 C6 121.44(11) . . ?
C20 C19 C6 121.44(11) . 2_656 ?
C6 C19 C6 117.1(2) . 2_656 ?
C19 C20 C21 121.91(11) . . ?
C19 C20 C21 121.91(11) . 2_656 ?
C21 C20 C21 116.2(2) 2_656 . ?
C1 C6 C19 122.17(15) . . ?
C5 C6 C19 118.82(15) . . ?
C5 C6 C1 119.01(16) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.42(17) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.17(17) . . ?
C23 C22 H22 119.9 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C3 C2 C1 121.03(18) . . ?
N1 C23 C22 120.81(12) . . ?
N1 C23 C22 120.81(12) . 2_656 ?
C22 C23 C22 118.4(2) . 2_656 ?
C6 C1 P1 121.28(13) . . ?
C2 C1 P1 119.52(14) . . ?
C2 C1 C6 119.07(17) . . ?
C18 C13 P1 122.89(15) . . ?
C14 C13 P1 117.88(15) . . ?
C14 C13 C18 119.23(18) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.95(18) . . ?
C4 C5 H5 119.5 . . ?
C8 C7 P1 116.89(15) . . ?
C12 C7 P1 123.64(15) . . ?
C12 C7 C8 119.12(18) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.78(17) . . ?
C4 C3 H3 120.1 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.26(19) . . ?
C17 C18 H18 119.9 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.03(17) . . ?
C3 C4 H4 120.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.18(19) . . ?
C15 C14 H14 119.9 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 119.9(2) . . ?
C15 C16 H16 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
F3 B1 F2 108.9(2) . . ?
F1 B1 F2 107.89(17) . . ?
F1 B1 F2 107.89(17) 6_565 . ?
F1 B1 F3 109.29(17) 6_565 . ?
F1 B1 F3 109.29(17) . . ?
F1 B1 F1 113.5(3) . 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
P1 C13 C18 C17 -179.81(15) . . . . ?
P1 C13 C14 C15 -179.30(15) . . . . ?
P1 C7 C8 C9 -173.23(17) . . . . ?
P1 C7 C12 C11 172.94(16) . . . . ?
O1 P1 C1 C6 32.55(17) . . . . ?
O1 P1 C1 C2 -143.24(14) . . . . ?
O1 P1 C13 C18 -162.32(15) . . . . ?
O1 P1 C13 C14 17.34(18) . . . . ?
O1 P1 C7 C8 37.59(18) . . . . ?
O1 P1 C7 C12 -135.61(16) . . . . ?
C19 C20 C21 C22 177.47(13) . . . . ?
C19 C6 C1 P1 5.5(2) . . . . ?
C19 C6 C1 C2 -178.66(17) . . . . ?
C19 C6 C5 C4 176.49(17) . . . . ?
C20 C19 C6 C1 62.91(17) . . . . ?
C20 C19 C6 C5 -117.38(14) . . . . ?
C20 C21 C22 C23 4.9(2) . . . . ?
C6 C19 C20 C21 21.73(11) . . . 2_656 ?
C6 C19 C20 C21 -158.27(11) . . . . ?
C6 C19 C20 C21 21.73(11) 2_656 . . . ?
C6 C19 C20 C21 -158.27(11) 2_656 . . 2_656 ?
C6 C19 C6 C1 -117.09(17) 2_656 . . . ?
C6 C19 C6 C5 62.62(14) 2_656 . . . ?
C6 C5 C4 C3 2.6(3) . . . . ?
C21 C20 C21 C22 -2.53(13) 2_656 . . . ?
C21 C22 C23 N1 177.55(12) . . . . ?
C21 C22 C23 C22 -2.45(12) . . . 2_656 ?
C2 C3 C4 C5 0.8(3) . . . . ?
C1 P1 C13 C18 -37.84(18) . . . . ?
C1 P1 C13 C14 141.82(15) . . . . ?
C1 P1 C7 C8 -85.31(17) . . . . ?
C1 P1 C7 C12 101.49(17) . . . . ?
C1 C6 C5 C4 -3.8(3) . . . . ?
C1 C2 C3 C4 -3.0(3) . . . . ?
C13 P1 C1 C6 -92.48(16) . . . . ?
C13 P1 C1 C2 91.73(16) . . . . ?
C13 P1 C7 C8 160.57(15) . . . . ?
C13 P1 C7 C12 -12.64(19) . . . . ?
C13 C18 C17 C16 -1.2(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C5 C6 C1 P1 -174.18(13) . . . . ?
C5 C6 C1 C2 1.6(3) . . . . ?
C7 P1 C1 C6 154.34(15) . . . . ?
C7 P1 C1 C2 -21.45(17) . . . . ?
C7 P1 C13 C18 76.43(18) . . . . ?
C7 P1 C13 C14 -103.91(16) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C7 C12 C11 C10 0.1(3) . . . . ?
C3 C2 C1 P1 177.61(15) . . . . ?
C3 C2 C1 C6 1.7(3) . . . . ?
C18 C13 C14 C15 0.4(3) . . . . ?
C18 C17 C16 C15 0.9(3) . . . . ?
C14 C13 C18 C17 0.5(3) . . . . ?
C24 N1 C23 C22 -179.83(12) . . . 2_656 ?
C24 N1 C23 C22 0.17(12) . . . . ?
C24 N1 C23 C22 0.17(12) 2_656 . . 2_656 ?
C24 N1 C23 C22 -179.83(12) 2_656 . . . ?
C8 C7 C12 C11 -0.1(3) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C17 C16 C15 C14 0.0(3) . . . . ?
C11 C10 C9 C8 0.4(4) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT601_eli163_0m_a         
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        200 Ang**3
RESPONSE: Solvent  accessable void is occupied by 0.25 H2O that is highley 
disordered
;
####################################################################### 
# 
# 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_eli170_0ma_a_a
_database_code_depnum_ccdc_archive 'CCDC 2296318'
loop_
_audit_author_name
_audit_author_address
'Elishua D. Litle'
;Texas A and M university
United States of America
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H30 N O2 P'
_chemical_formula_sum            'C33 H30 N O2 P'
_chemical_formula_weight         503.55
_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'

_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                   15.3105(10)
_cell_length_b                   10.7158(8)
_cell_length_c                   15.7073(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.104(2)
_cell_angle_gamma                90
_cell_volume                     2575.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.549
_cell_measurement_theta_min      2.301
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1012 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.9268.
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    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40373
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_temperature      293(2)
_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       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5100
_reflns_number_total             5895
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.121
_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)+(0.0475P)²+2.9441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1371
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C4(H4), C21(H21), C25(H25), C5(H5), C12(H12), C22(H22),
 C24(H24), C14(H14), C33(H33), C18(H18), C29(H29), C8(H8), C11(H11), C30(H30),
 C32(H32), C31(H31), C15(H15), C16(H16), C9(H9), C17(H17), C10(H10)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 0.83159(3) 0.25418(5) 0.45807(3) 0.01994(13) Uani 1 1 d . . . . .
O2 O 0.73576(9) 0.19567(14) 0.64167(9) 0.0220(3) Uani 1 1 d . . . . .
H2 H 0.7836 0.2074 0.6211 0.033 Uiso 1 1 calc R U . . .
O1 O 0.87183(9) 0.24143(14) 0.54612(9) 0.0244(3) Uani 1 1 d . . . . .
C19 C 0.67077(11) 0.26568(17) 0.59506(11) 0.0135(3) Uani 1 1 d . . . . .
N1 N 0.74454(13) 0.79176(18) 0.58850(14) 0.0329(5) Uani 1 1 d . . . . .
C2 C 0.65398(13) 0.20326(17) 0.50566(12) 0.0181(4) Uani 1 1 d . . . . .
C3 C 0.57260(13) 0.15158(19) 0.48372(13) 0.0213(4) Uani 1 1 d . . . . .
H3 H 0.5280 0.1581 0.5221 0.026 Uiso 1 1 calc R U . . .
C20 C 0.69431(12) 0.40262(18) 0.58686(12) 0.0184(4) Uani 1 1 d . . . . .
C6 C 0.70177(14) 0.1315(2) 0.36840(13) 0.0235(4) Uani 1 1 d . . . . .
H6 H 0.7454 0.1250 0.3289 0.028 Uiso 1 1 calc R U . . .
C4 C 0.55562(13) 0.09067(19) 0.40664(13) 0.0227(4) Uani 1 1 d . . . . .
H4 H 0.5005 0.0574 0.3943 0.027 Uiso 1 1 calc R U . . .
C21 C 0.65604(13) 0.48077(19) 0.52538(13) 0.0213(4) Uani 1 1 d . . . . .
H21 H 0.6182 0.4469 0.4839 0.026 Uiso 1 1 calc R U . . .
C28 C 0.58710(13) 0.25511(18) 0.64922(12) 0.0191(4) Uani 1 1 d . . . . .
C1 C 0.72058(13) 0.19311(18) 0.44556(12) 0.0195(4) Uani 1 1 d . . . . .
C25 C 0.75254(13) 0.4570(2) 0.64637(12) 0.0214(4) Uani 1 1 d . . . . .
H25 H 0.7798 0.4068 0.6877 0.026 Uiso 1 1 calc R U . . .
C5 C 0.62033(14) 0.0798(2) 0.34876(13) 0.0242(4) Uani 1 1 d . . . . .
H5 H 0.6098 0.0385 0.2973 0.029 Uiso 1 1 calc R U . . .
C7 C 0.89484(13) 0.1652(2) 0.38343(13) 0.0216(4) Uani 1 1 d . . . . .
C12 C 0.90794(13) 0.2044(2) 0.30000(13) 0.0233(4) Uani 1 1 d . . . . .
H12 H 0.8850 0.2803 0.2811 0.028 Uiso 1 1 calc R U . . .
C23 C 0.73030(14) 0.66251(19) 0.58540(14) 0.0238(4) Uani 1 1 d . . . . .
C22 C 0.67290(14) 0.60790(19) 0.52441(13) 0.0236(4) Uani 1 1 d . . . . .
H22 H 0.6458 0.6577 0.4828 0.028 Uiso 1 1 calc R U . . .
C24 C 0.77080(14) 0.5832(2) 0.64572(13) 0.0246(4) Uani 1 1 d . . . . .
H24 H 0.8106 0.6160 0.6859 0.029 Uiso 1 1 calc R U . . .
C14 C 0.78148(13) 0.4492(2) 0.34725(14) 0.0265(4) Uani 1 1 d . . . . .
H14 H 0.7448 0.3920 0.3194 0.032 Uiso 1 1 calc R U . . .
C33 C 0.58049(14) 0.16132(19) 0.71040(13) 0.0224(4) Uani 1 1 d . . . . .
H33 H 0.6252 0.1032 0.7178 0.027 Uiso 1 1 calc R U . . .
C13 C 0.83121(13) 0.41318(19) 0.41959(13) 0.0222(4) Uani 1 1 d . . . . .
C18 C 0.88582(14) 0.4994(2) 0.46140(14) 0.0254(4) Uani 1 1 d . . . . .
H18 H 0.9187 0.4759 0.5097 0.031 Uiso 1 1 calc R U . . .
C29 C 0.51772(14) 0.3382(2) 0.63853(14) 0.0245(4) Uani 1 1 d . . . . .
H29 H 0.5207 0.4009 0.5979 0.029 Uiso 1 1 calc R U . . .
C8 C 0.92996(14) 0.0516(2) 0.41116(15) 0.0281(5) Uani 1 1 d . . . . .
H8 H 0.9216 0.0248 0.4666 0.034 Uiso 1 1 calc R U . . .
C11 C 0.95501(14) 0.1306(2) 0.24512(14) 0.0270(5) Uani 1 1 d . . . . .
H11 H 0.9632 0.1570 0.1896 0.032 Uiso 1 1 calc R U . . .
C30 C 0.44403(14) 0.3294(2) 0.68731(15) 0.0285(5) Uani 1 1 d . . . . .
H30 H 0.3980 0.3850 0.6784 0.034 Uiso 1 1 calc R U . . .
C32 C 0.50731(15) 0.1543(2) 0.76044(14) 0.0276(5) Uani 1 1 d . . . . .
H32 H 0.5044 0.0926 0.8019 0.033 Uiso 1 1 calc R U . . .
C31 C 0.43911(15) 0.2376(2) 0.74924(14) 0.0294(5) Uani 1 1 d . . . . .
H31 H 0.3904 0.2323 0.7828 0.035 Uiso 1 1 calc R U . . .
C15 C 0.78714(14) 0.5711(2) 0.31707(15) 0.0311(5) Uani 1 1 d . . . . .
H15 H 0.7543 0.5953 0.2689 0.037 Uiso 1 1 calc R U . . .
C16 C 0.84180(16) 0.6564(2) 0.35880(16) 0.0331(5) Uani 1 1 d . . . . .
H16 H 0.8455 0.7377 0.3385 0.040 Uiso 1 1 calc R U . . .
C9 C 0.97767(15) -0.0221(2) 0.35625(15) 0.0318(5) Uani 1 1 d . . . . .
H9 H 1.0013 -0.0976 0.3751 0.038 Uiso 1 1 calc R U . . .
C17 C 0.89088(16) 0.6210(2) 0.43053(15) 0.0319(5) Uani 1 1 d . . . . .
H17 H 0.9274 0.6786 0.4582 0.038 Uiso 1 1 calc R U . . .
C10 C 0.98964(14) 0.0179(2) 0.27307(15) 0.0305(5) Uani 1 1 d . . . . .
H10 H 1.0210 -0.0313 0.2362 0.037 Uiso 1 1 calc R U . . .
C26 C 0.83278(17) 0.8370(2) 0.60826(17) 0.0363(6) Uani 1 1 d . . . . .
H26A H 0.8580 0.7902 0.6551 0.054 Uiso 1 1 calc R U . . .
H26B H 0.8306 0.9237 0.6233 0.054 Uiso 1 1 calc R U . . .
H26C H 0.8679 0.8268 0.5593 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6992(2) 0.8672(2) 0.5235(2) 0.0522(8) Uani 1 1 d . . . . .
H27A H 0.7237 0.8513 0.4692 0.078 Uiso 1 1 calc R U . . .
H27B H 0.7059 0.9540 0.5375 0.078 Uiso 1 1 calc R U . . .
H27C H 0.6383 0.8460 0.5211 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4996(15) . ?
P1 C1 1.825(2) . ?
P1 C7 1.818(2) . ?
P1 C13 1.808(2) . ?
O2 H2 0.8200 . ?
O2 C19 1.427(2) . ?
C19 C2 1.568(3) . ?
C19 C20 1.518(3) . ?
C19 C28 1.568(3) . ?
N1 C23 1.403(3) . ?
N1 C26 1.458(3) . ?
N1 C27 1.457(3) . ?
C2 C3 1.395(3) . ?
C2 C1 1.419(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(3) . ?
C20 C21 1.391(3) . ?
C20 C25 1.395(3) . ?
C6 H6 0.9300 . ?
C6 C1 1.401(3) . ?
C6 C5 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(3) . ?
C28 C33 1.397(3) . ?
C28 C29 1.391(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.381(3) . ?
C5 H5 0.9300 . ?
C7 C12 1.398(3) . ?
C7 C8 1.394(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.391(3) . ?
C23 C22 1.404(3) . ?
C23 C24 1.401(3) . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.399(3) . ?
C14 C15 1.393(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.394(3) . ?
C13 C18 1.394(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.393(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.384(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.380(3) . ?
C31 H31 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.388(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(3) . ?
C17 H17 0.9300 . ?
C10 H10 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C1 114.59(9) . . ?
O1 P1 C7 109.66(9) . . ?
O1 P1 C13 112.97(9) . . ?
C7 P1 C1 104.99(9) . . ?
C13 P1 C1 108.09(9) . . ?
C13 P1 C7 105.90(10) . . ?
C19 O2 H2 109.5 . . ?
O2 C19 C2 108.88(14) . . ?
O2 C19 C20 112.87(15) . . ?
O2 C19 C28 104.59(14) . . ?
C20 C19 C2 111.60(15) . . ?
C20 C19 C28 108.49(15) . . ?
C28 C19 C2 110.17(15) . . ?
C23 N1 C26 118.50(19) . . ?
C23 N1 C27 117.0(2) . . ?
C27 N1 C26 112.2(2) . . ?
C3 C2 C19 120.41(17) . . ?
C3 C2 C1 117.54(18) . . ?
C1 C2 C19 122.02(17) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.53(19) . . ?
C4 C3 H3 118.7 . . ?
C21 C20 C19 123.06(17) . . ?
C21 C20 C25 117.14(19) . . ?
C25 C20 C19 119.66(17) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C1 122.32(19) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.95(19) . . ?
C5 C4 H4 120.0 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.68(19) . . ?
C22 C21 H21 119.2 . . ?
C33 C28 C19 120.44(17) . . ?
C29 C28 C19 121.59(17) . . ?
C29 C28 C33 117.97(19) . . ?
C2 C1 P1 126.16(15) . . ?
C6 C1 P1 115.04(15) . . ?
C6 C1 C2 118.80(18) . . ?
C20 C25 H25 119.0 . . ?
C24 C25 C20 121.91(19) . . ?
C24 C25 H25 119.0 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.85(19) . . ?
C4 C5 H5 120.6 . . ?
C12 C7 P1 123.05(16) . . ?
C8 C7 P1 117.71(16) . . ?
C8 C7 C12 119.23(19) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
N1 C23 C22 121.9(2) . . ?
C24 C23 N1 120.8(2) . . ?
C24 C23 C22 117.33(19) . . ?
C21 C22 C23 120.94(19) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C25 C24 C23 120.97(19) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.8(2) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.5(2) . . ?
C32 C33 H33 119.8 . . ?
C14 C13 P1 121.78(17) . . ?
C18 C13 P1 118.21(16) . . ?
C18 C13 C14 119.9(2) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.7(2) . . ?
C17 C18 H18 120.1 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(2) . . ?
C30 C29 H29 119.3 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.9(2) . . ?
C31 C32 H32 119.6 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(2) . . ?
C32 C31 H31 120.4 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.2 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C7 C12 C11 -178.25(16) . . . . ?
P1 C7 C8 C9 178.72(17) . . . . ?
P1 C13 C18 C17 176.38(16) . . . . ?
O2 C19 C2 C3 115.70(19) . . . . ?
O2 C19 C2 C1 -62.1(2) . . . . ?
O2 C19 C20 C21 160.68(17) . . . . ?
O2 C19 C20 C25 -23.7(2) . . . . ?
O2 C19 C28 C33 -18.3(2) . . . . ?
O2 C19 C28 C29 161.42(18) . . . . ?
O1 P1 C1 C2 38.9(2) . . . . ?
O1 P1 C1 C6 -141.35(15) . . . . ?
O1 P1 C7 C12 -144.24(17) . . . . ?
O1 P1 C7 C8 37.10(19) . . . . ?
O1 P1 C13 C14 -166.76(16) . . . . ?
O1 P1 C13 C18 16.59(19) . . . . ?
C19 C2 C3 C4 -177.28(18) . . . . ?
C19 C2 C1 P1 -2.9(3) . . . . ?
C19 C2 C1 C6 177.34(17) . . . . ?
C19 C20 C21 C22 173.93(18) . . . . ?
C19 C20 C25 C24 -174.82(18) . . . . ?
C19 C28 C33 C32 177.97(18) . . . . ?
C19 C28 C29 C30 -179.29(18) . . . . ?
N1 C23 C22 C21 -176.4(2) . . . . ?
N1 C23 C24 C25 175.7(2) . . . . ?
C2 C19 C20 C21 37.7(2) . . . . ?
C2 C19 C20 C25 -146.74(17) . . . . ?
C2 C19 C28 C33 98.6(2) . . . . ?
C2 C19 C28 C29 -81.7(2) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C2 C1 P1 179.18(15) . . . . ?
C3 C2 C1 C6 -0.5(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C20 C19 C2 C3 -119.04(19) . . . . ?
C20 C19 C2 C1 63.1(2) . . . . ?
C20 C19 C28 C33 -138.97(18) . . . . ?
C20 C19 C28 C29 40.7(2) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C20 C25 C24 C23 0.9(3) . . . . ?
C21 C20 C25 C24 1.0(3) . . . . ?
C28 C19 C2 C3 1.5(2) . . . . ?
C28 C19 C2 C1 -176.27(17) . . . . ?
C28 C19 C20 C21 -83.9(2) . . . . ?
C28 C19 C20 C25 91.7(2) . . . . ?
C28 C33 C32 C31 1.6(3) . . . . ?
C28 C29 C30 C31 1.1(3) . . . . ?
C1 P1 C7 C12 92.18(18) . . . . ?
C1 P1 C7 C8 -86.47(18) . . . . ?
C1 P1 C13 C14 -38.9(2) . . . . ?
C1 P1 C13 C18 144.45(16) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C6 C5 C4 0.7(3) . . . . ?
C25 C20 C21 C22 -1.8(3) . . . . ?
C5 C6 C1 P1 -179.88(17) . . . . ?
C5 C6 C1 C2 -0.1(3) . . . . ?
C7 P1 C1 C2 159.30(17) . . . . ?
C7 P1 C1 C6 -20.98(18) . . . . ?
C7 P1 C13 C14 73.19(18) . . . . ?
C7 P1 C13 C18 -103.47(17) . . . . ?
C7 C12 C11 C10 -0.4(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C12 C7 C8 C9 0.0(3) . . . . ?
C12 C11 C10 C9 -0.1(3) . . . . ?
C22 C23 C24 C25 -2.0(3) . . . . ?
C24 C23 C22 C21 1.2(3) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C33 C28 C29 C30 0.4(3) . . . . ?
C33 C32 C31 C30 -0.1(3) . . . . ?
C13 P1 C1 C2 -88.01(19) . . . . ?
C13 P1 C1 C6 91.71(17) . . . . ?
C13 P1 C7 C12 -22.0(2) . . . . ?
C13 P1 C7 C8 159.29(17) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C13 C18 C17 C16 0.2(3) . . . . ?
C29 C28 C33 C32 -1.7(3) . . . . ?
C29 C30 C31 C32 -1.2(3) . . . . ?
C8 C7 C12 C11 0.4(3) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C15 C14 C13 P1 -176.27(17) . . . . ?
C15 C14 C13 C18 0.3(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C26 N1 C23 C22 -141.5(2) . . . . ?
C26 N1 C23 C24 41.0(3) . . . . ?
C27 N1 C23 C22 -2.0(3) . . . . ?
C27 N1 C23 C24 -179.6(2) . . . . ?

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

data_eli23a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2296320'
loop_
_audit_author_name
_audit_author_address
'Elishua D. Litle'
;Texas A and M university
United States of America
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_eli23a_0m_a         
;
PROBLEM: D-H Bond Without Acceptor  O4       --H4B      .     Please Check
RESPONSE: Crystal structure shows a lot of disorder and the Water in the crystal lattice is also disordered and the placement of the hydrogens on the oxygen is done using the riding model possibly not giving the optimal locations of the hydrogens
;
# Added during the CSD deposition process: Wednesday 20 September 2023 11:30 PM
# end Validation Reply Form

_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 N O3 P2, 0.5(H2 O)'
_chemical_formula_sum            'C45 H40 N O3.50 P2'
_chemical_formula_weight         712.72
_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'

_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                   12.0136(17)
_cell_length_b                   12.8997(18)
_cell_length_c                   13.4490(19)
_cell_angle_alpha                71.834(3)
_cell_angle_beta                 71.445(3)
_cell_angle_gamma                67.410(3)
_cell_volume                     1781.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5429
_cell_measurement_temperature    109.99
_cell_measurement_theta_max      31.470
_cell_measurement_theta_min      2.129
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1238 before and 0.0809 after correction.
The Ratio of minimum to maximum transmission is 0.8305.
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    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1538
_diffrn_reflns_av_unetI/netI     0.1395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            40080
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_temperature      109.99
_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       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4692
_reflns_number_total             8168
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8168
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.2190
_refine_ls_R_factor_gt           0.1369
_refine_ls_restrained_S_all      1.177
_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)+(0.0246P)²+6.0420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2382
_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, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C32' \\sim C33' \\sim C34' \\sim C35' \\sim C36' \\sim C37': within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.4 within 2A
3. Others
 Sof(C18)=Sof(H18)=1-FVAR(1)
 Sof(C18')=Sof(H18')=FVAR(1)
 Sof(H16A)=Sof(C17)=Sof(H17)=1-FVAR(2)
 Sof(H16)=Sof(C17')=Sof(H17')=FVAR(2)
 Sof(C32')=Sof(C33')=Sof(H33')=Sof(C34')=Sof(H34')=Sof(C35')=Sof(H35')=
 Sof(C36')=Sof(H36')=Sof(C37')=Sof(H37')=1-FVAR(3)
 Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=
 Sof(H36)=Sof(C37)=Sof(H37)=FVAR(3)
 Fixed Sof: O4(0.5) H4A(0.5) H4B(0.5)
4.a Free rotating group:
 O4(H4A,H4B)
4.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C25(H25), C23(H23), C40(H40), C43(H43), C24(H24), C3(H3A), C22(H22),
  C8(H8), C31(H31), C42(H42), C4(H4), C6(H6), C9(H9), C5(H5), C27(H27),
 C29(H29), C28(H28), C30(H30), C10(H10), C12(H12), C11(H11), C16(H16),
 C16(H16A), C14(H14), C15(H15), C17'(H17'), C18'(H18'), C18(H18), C17(H17),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C33'(H33'), C34'(H34'),
 C35'(H35'), C36'(H36'), C37'(H37')
4.c Fitted hexagon refined as free rotating group:
 C32(C33,C34,C35,C36,C37), C32'(C33',C34',C35',C36',C37')
4.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
4.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
P2 P 0.71075(15) 0.47856(16) 0.29528(12) 0.0389(5) Uani 1 1 d . . . . .
P1 P 0.74228(16) 0.07958(15) 0.22418(13) 0.0438(5) Uani 1 1 d . . . . .
O3 O 0.6029(3) 0.2677(3) 0.3224(3) 0.0303(9) Uani 1 1 d . . . . .
H3 H 0.6374 0.2959 0.3480 0.045 Uiso 1 1 calc R U . . .
O2 O 0.6653(3) 0.3983(4) 0.3912(3) 0.0364(10) Uani 1 1 d . . . . .
O1 O 0.8266(4) 0.1454(4) 0.2042(3) 0.0507(13) Uani 1 1 d . . . . .
C19 C 0.5674(5) 0.3454(5) 0.2284(4) 0.0280(13) Uani 1 1 d . . . . .
C39 C 0.4379(5) 0.5536(5) 0.1817(4) 0.0300(13) Uani 1 1 d . . . . .
H39 H 0.4883 0.5578 0.1109 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5276(5) 0.2727(5) 0.1848(4) 0.0301(13) Uani 1 1 d . . . . .
C38 C 0.4649(5) 0.4518(5) 0.2554(4) 0.0266(12) Uani 1 1 d . . . . .
C25 C 0.7045(5) 0.3699(5) 0.0418(4) 0.0317(13) Uani 1 1 d . . . . .
H25 H 0.6645 0.3287 0.0252 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8519(5) 0.4707(5) -0.0172(5) 0.0368(15) Uani 1 1 d . . . . .
H23 H 0.9116 0.5001 -0.0723 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3414(5) 0.6500(5) 0.2052(4) 0.0336(14) Uani 1 1 d . . . . .
H40 H 0.3250 0.7176 0.1503 0.040 Uiso 1 1 calc R U . . .
C43 C 0.3893(5) 0.4514(5) 0.3582(4) 0.0316(13) Uani 1 1 d . . . . .
H43 H 0.4036 0.3826 0.4119 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7901(5) 0.4142(5) -0.0384(4) 0.0361(15) Uani 1 1 d . . . . .
H24 H 0.8061 0.4050 -0.1095 0.043 Uiso 1 1 calc R U . . .
N1 N 0.1721(6) 0.7421(5) 0.3333(4) 0.074(2) Uani 1 1 d . . . . .
C1 C 0.5934(5) 0.1578(5) 0.1854(4) 0.0324(14) Uani 1 1 d . . . . .
C3 C 0.4193(5) 0.3202(5) 0.1482(4) 0.0328(14) Uani 1 1 d . . . . .
H3A H 0.3729 0.3988 0.1476 0.039 Uiso 1 1 calc R U . . .
C20 C 0.6757(5) 0.3844(5) 0.1460(4) 0.0292(13) Uani 1 1 d . . . . .
C26 C 0.6087(6) 0.6223(6) 0.2872(5) 0.0416(16) Uani 1 1 d . . . . .
C22 C 0.8255(5) 0.4843(5) 0.0866(4) 0.0348(15) Uani 1 1 d . . . . .
H22 H 0.8680 0.5237 0.1026 0.042 Uiso 1 1 calc R U . . .
C41 C 0.2673(6) 0.6491(6) 0.3090(5) 0.0438(16) Uani 1 1 d . . . . .
C8 C 0.6350(6) -0.0667(5) 0.3963(5) 0.0441(17) Uani 1 1 d . . . . .
H8 H 0.5951 -0.0716 0.3480 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5217(6) 0.6509(6) 0.3789(5) 0.0436(16) Uani 1 1 d . . . . .
H31 H 0.5163 0.5939 0.4435 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7389(5) 0.4423(5) 0.1680(4) 0.0331(14) Uani 1 1 d . . . . .
C42 C 0.2954(6) 0.5464(6) 0.3844(5) 0.0401(16) Uani 1 1 d . . . . .
H42 H 0.2477 0.5425 0.4562 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7093(6) 0.0010(5) 0.3609(5) 0.0406(16) Uani 1 1 d . . . . .
C4 C 0.3780(6) 0.2558(6) 0.1127(5) 0.0438(17) Uani 1 1 d . . . . .
H4 H 0.3056 0.2913 0.0847 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5472(7) 0.0939(6) 0.1518(5) 0.0462(17) Uani 1 1 d . . . . .
H6 H 0.5914 0.0149 0.1528 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6167(6) -0.1277(6) 0.4998(5) 0.0497(19) Uani 1 1 d . . . . .
H9 H 0.5632 -0.1733 0.5237 0.060 Uiso 1 1 calc R U . . .
C5 C 0.4382(7) 0.1434(6) 0.1170(5) 0.0509(19) Uani 1 1 d . . . . .
H5 H 0.4062 0.0984 0.0964 0.061 Uiso 1 1 calc R U . . .
C27 C 0.6111(7) 0.7070(6) 0.1938(5) 0.052(2) Uani 1 1 d . . . . .
H27 H 0.6699 0.6886 0.1301 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4467(8) 0.8435(6) 0.2833(5) 0.061(2) Uani 1 1 d . . . . .
H29 H 0.3908 0.9195 0.2822 0.073 Uiso 1 1 calc R U . . .
C28 C 0.5321(8) 0.8148(7) 0.1912(5) 0.062(2) Uani 1 1 d . . . . .
H28 H 0.5351 0.8712 0.1259 0.074 Uiso 1 1 calc R U . . .
C30 C 0.4441(8) 0.7602(7) 0.3767(5) 0.056(2) Uani 1 1 d . . . . .
H30 H 0.3869 0.7795 0.4408 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6760(7) -0.1226(6) 0.5692(5) 0.058(2) Uani 1 1 d . . . . .
H10 H 0.6649 -0.1663 0.6408 0.070 Uiso 1 1 calc R U . . .
C12 C 0.7699(6) 0.0066(7) 0.4306(6) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.8235 0.0521 0.4062 0.069 Uiso 1 1 calc R U . . .
C44 C 0.1396(7) 0.8453(6) 0.2540(5) 0.061(2) Uani 1 1 d . . . . .
H44A H 0.2062 0.8799 0.2288 0.091 Uiso 1 1 calc R U . . .
H44B H 0.0628 0.8996 0.2855 0.091 Uiso 1 1 calc R U . . .
H44C H 0.1276 0.8273 0.1933 0.091 Uiso 1 1 calc R U . . .
C45 C 0.1094(7) 0.7476(7) 0.4448(5) 0.070(3) Uani 1 1 d . . . . .
H45A H 0.0539 0.7008 0.4715 0.105 Uiso 1 1 calc R U . . .
H45B H 0.0612 0.8275 0.4492 0.105 Uiso 1 1 calc R U . . .
H45C H 0.1710 0.7181 0.4886 0.105 Uiso 1 1 calc R U . . .
C11 C 0.7517(7) -0.0547(7) 0.5360(6) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.7909 -0.0501 0.5850 0.076 Uiso 1 1 calc R U . . .
C16 C 0.9368(9) -0.1797(7) 0.0083(6) 0.085(3) Uani 1 1 d . . . . .
H16 H 0.9538 -0.2262 -0.0407 0.102 Uiso 0.51(3) 1 calc R U P A 1
H16A H 1.0060 -0.2235 -0.0362 0.102 Uiso 0.49(3) 1 calc R U P A 2
C13 C 0.8132(7) -0.0276(6) 0.1437(5) 0.063(2) Uani 1 1 d . . . . .
C14 C 0.8519(6) -0.1424(5) 0.1823(5) 0.0398(16) Uani 1 1 d . . . . .
H14 H 0.8364 -0.1715 0.2578 0.048 Uiso 1 1 calc R U . . .
C15 C 0.9130(6) -0.2181(6) 0.1153(5) 0.0450(17) Uani 1 1 d . . . . .
H15 H 0.9388 -0.2984 0.1449 0.054 Uiso 1 1 calc R U . . .
O4 O 1.0229(11) 0.1278(9) 0.2899(10) 0.073(3) Uani 0.5 1 d G . P . .
H4A H 0.9476 0.1592 0.3234 0.109 Uiso 0.5 1 d G U P . .
H4B H 1.0519 0.1811 0.2442 0.109 Uiso 0.5 1 d G U P . .
C17' C 0.9340(19) -0.0572(12) -0.0264(10) 0.044(6) Uani 0.51(3) 1 d . . P A 1
H17' H 0.9780 -0.0304 -0.0962 0.053 Uiso 0.51(3) 1 calc R U P A 1
C18' C 0.868(2) 0.0180(13) 0.0422(12) 0.050(7) Uani 0.54(4) 1 d . . P A 1
H18' H 0.8603 0.0974 0.0197 0.059 Uiso 0.54(4) 1 calc R U P A 1
C18 C 0.802(3) 0.0042(14) 0.0268(11) 0.044(7) Uani 0.46(4) 1 d . . P A 2
H18 H 0.7540 0.0800 -0.0012 0.053 Uiso 0.46(4) 1 calc R U P A 2
C17 C 0.858(2) -0.0728(14) -0.0381(12) 0.058(7) Uani 0.49(3) 1 d . . P A 2
H17 H 0.8448 -0.0566 -0.1083 0.069 Uiso 0.49(3) 1 calc R U P A 2
C32 C 0.8693(8) 0.4578(12) 0.2975(10) 0.040(4) Uani 0.54(2) 1 d G . P B 1
C33 C 0.9639(10) 0.3561(13) 0.2815(10) 0.047(4) Uani 0.54(2) 1 d G . P B 1
H33 H 0.9484 0.2985 0.2629 0.057 Uiso 0.54(2) 1 calc R U P B 1
C34 C 1.0812(8) 0.3387(16) 0.2929(8) 0.056(5) Uani 0.54(2) 1 d G . P B 1
H34 H 1.1458 0.2692 0.2820 0.067 Uiso 0.54(2) 1 calc R U P B 1
C35 C 1.1039(10) 0.4230(17) 0.3202(9) 0.056(6) Uani 0.54(2) 1 d G . P B 1
H35 H 1.1841 0.4111 0.3279 0.067 Uiso 0.54(2) 1 calc R U P B 1
C36 C 1.0094(14) 0.5246(15) 0.3361(9) 0.055(6) Uani 0.54(2) 1 d G . P B 1
H36 H 1.0249 0.5822 0.3548 0.066 Uiso 0.54(2) 1 calc R U P B 1
C37 C 0.8921(12) 0.5420(12) 0.3248(9) 0.039(4) Uani 0.54(2) 1 d G . P B 1
H37 H 0.8275 0.6115 0.3357 0.047 Uiso 0.54(2) 1 calc R U P B 1
C32' C 0.8428(11) 0.5019(15) 0.3059(12) 0.033(5) Uani 0.46(2) 1 d G U P B 2
C33' C 0.9535(12) 0.4143(16) 0.2848(12) 0.045(5) Uani 0.46(2) 1 d G U P B 2
H33' H 0.9570 0.3550 0.2550 0.054 Uiso 0.46(2) 1 calc R U P B 2
C34' C 1.0592(11) 0.4134(18) 0.3072(12) 0.052(6) Uani 0.46(2) 1 d G U P B 2
H34' H 1.1348 0.3535 0.2928 0.062 Uiso 0.46(2) 1 calc R U P B 2
C35' C 1.0541(15) 0.5001(19) 0.3507(14) 0.054(6) Uani 0.46(2) 1 d G U P B 2
H35' H 1.1263 0.4995 0.3661 0.064 Uiso 0.46(2) 1 calc R U P B 2
C36' C 0.9434(19) 0.5878(15) 0.3719(13) 0.054(6) Uani 0.46(2) 1 d G U P B 2
H36' H 0.9400 0.6470 0.4016 0.065 Uiso 0.46(2) 1 calc R U P B 2
C37' C 0.8378(15) 0.5887(13) 0.3495(12) 0.044(5) Uani 0.46(2) 1 d G U P B 2
H37' H 0.7621 0.6486 0.3639 0.053 Uiso 0.46(2) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 O2 1.479(4) . ?
P2 C26 1.779(7) . ?
P2 C21 1.809(6) . ?
P2 C32 1.828(7) . ?
P2 C32' 1.780(8) . ?
P1 O1 1.471(5) . ?
P1 C1 1.835(6) . ?
P1 C7 1.802(6) . ?
P1 C13 1.803(7) . ?
O3 H3 0.8400 . ?
O3 C19 1.417(6) . ?
C19 C2 1.522(8) . ?
C19 C38 1.503(8) . ?
C19 C20 1.553(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.370(7) . ?
C39 C40 1.377(8) . ?
C2 C1 1.385(8) . ?
C2 C3 1.385(8) . ?
C38 C43 1.392(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(7) . ?
C25 C20 1.386(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.357(8) . ?
C23 C22 1.382(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.361(8) . ?
C24 H24 0.9500 . ?
N1 C41 1.345(8) . ?
N1 C44 1.429(8) . ?
N1 C45 1.458(8) . ?
C1 C6 1.392(8) . ?
C3 H3A 0.9500 . ?
C3 C4 1.371(8) . ?
C20 C21 1.392(8) . ?
C26 C31 1.384(9) . ?
C26 C27 1.384(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.383(7) . ?
C41 C42 1.390(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.363(9) . ?
C8 C9 1.364(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.356(10) . ?
C42 H42 0.9500 . ?
C7 C12 1.389(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.340(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.379(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(10) . ?
C5 H5 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.347(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(9) . ?
C29 C30 1.376(9) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.378(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C11 H11 0.9500 . ?
C16 H16 0.9500 . ?
C16 H16A 0.9500 . ?
C16 C15 1.342(9) . ?
C16 C17' 1.492(19) . ?
C16 C17 1.426(19) . ?
C13 C14 1.350(9) . ?
C13 C18' 1.365(13) . ?
C13 C18 1.534(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(8) . ?
C15 H15 0.9500 . ?
O4 H4A 0.8701 . ?
O4 H4B 0.8698 . ?
C17' H17' 0.9500 . ?
C17' C18' 1.39(2) . ?
C18' H18' 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.36(2) . ?
C17 H17 0.9500 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C32' C33' 1.3900 . ?
C32' C37' 1.3900 . ?
C33' H33' 0.9500 . ?
C33' C34' 1.3900 . ?
C34' H34' 0.9500 . ?
C34' C35' 1.3900 . ?
C35' H35' 0.9500 . ?
C35' C36' 1.3900 . ?
C36' H36' 0.9500 . ?
C36' C37' 1.3900 . ?
C37' H37' 0.9500 . ?

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
O2 P2 C26 112.2(3) . . ?
O2 P2 C21 115.3(3) . . ?
O2 P2 C32 106.5(4) . . ?
O2 P2 C32' 112.0(5) . . ?
C26 P2 C21 107.2(3) . . ?
C26 P2 C32 115.6(5) . . ?
C26 P2 C32' 98.2(6) . . ?
C21 P2 C32 99.6(4) . . ?
C32' P2 C21 110.5(6) . . ?
O1 P1 C1 117.4(3) . . ?
O1 P1 C7 114.1(3) . . ?
O1 P1 C13 109.2(3) . . ?
C7 P1 C1 107.0(3) . . ?
C7 P1 C13 105.4(3) . . ?
C13 P1 C1 102.5(3) . . ?
C19 O3 H3 109.5 . . ?
O3 C19 C2 101.6(4) . . ?
O3 C19 C38 110.9(4) . . ?
O3 C19 C20 112.8(4) . . ?
C2 C19 C20 111.0(4) . . ?
C38 C19 C2 113.2(4) . . ?
C38 C19 C20 107.4(5) . . ?
C38 C39 H39 118.3 . . ?
C38 C39 C40 123.3(5) . . ?
C40 C39 H39 118.3 . . ?
C1 C2 C19 121.9(5) . . ?
C3 C2 C19 119.6(5) . . ?
C3 C2 C1 118.4(6) . . ?
C39 C38 C19 123.1(5) . . ?
C39 C38 C43 115.7(5) . . ?
C43 C38 C19 121.1(5) . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C20 121.4(6) . . ?
C20 C25 H25 119.3 . . ?
C24 C23 H23 120.9 . . ?
C24 C23 C22 118.2(5) . . ?
C22 C23 H23 120.9 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(6) . . ?
C41 C40 H40 119.8 . . ?
C38 C43 H43 118.9 . . ?
C42 C43 C38 122.2(6) . . ?
C42 C43 H43 118.9 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.1(6) . . ?
C23 C24 H24 119.5 . . ?
C41 N1 C44 121.9(6) . . ?
C41 N1 C45 120.7(6) . . ?
C44 N1 C45 116.8(6) . . ?
C2 C1 P1 125.7(5) . . ?
C2 C1 C6 119.0(6) . . ?
C6 C1 P1 115.3(5) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3A 119.4 . . ?
C25 C20 C19 118.4(5) . . ?
C25 C20 C21 117.7(5) . . ?
C21 C20 C19 123.6(5) . . ?
C31 C26 P2 118.3(5) . . ?
C27 C26 P2 123.5(5) . . ?
C27 C26 C31 118.2(7) . . ?
C23 C22 H22 119.1 . . ?
C23 C22 C21 121.9(6) . . ?
C21 C22 H22 119.1 . . ?
N1 C41 C40 121.3(6) . . ?
N1 C41 C42 122.2(6) . . ?
C42 C41 C40 116.5(6) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.3(7) . . ?
C9 C8 H8 119.4 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.2(6) . . ?
C30 C31 H31 119.9 . . ?
C20 C21 P2 125.5(4) . . ?
C22 C21 P2 114.6(5) . . ?
C22 C21 C20 119.8(5) . . ?
C43 C42 C41 121.8(6) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C8 C7 P1 123.6(5) . . ?
C8 C7 C12 119.6(6) . . ?
C12 C7 P1 116.6(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.5 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.1(6) . . ?
C5 C6 H6 119.4 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(7) . . ?
C10 C9 H9 120.3 . . ?
C4 C5 C6 119.2(7) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(7) . . ?
C28 C27 H27 119.2 . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C30 C29 C28 118.8(8) . . ?
C27 C28 C29 120.0(7) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C31 C30 C29 121.2(7) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(6) . . ?
C11 C10 H10 119.6 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.5(7) . . ?
C11 C12 H12 120.2 . . ?
N1 C44 H44A 109.5 . . ?
N1 C44 H44B 109.5 . . ?
N1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C10 C11 C12 119.3(7) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C15 C16 H16 123.2 . . ?
C15 C16 H16A 120.2 . . ?
C15 C16 C17' 113.7(9) . . ?
C15 C16 C17 119.6(8) . . ?
C17' C16 H16 123.2 . . ?
C17 C16 H16A 120.2 . . ?
C14 C13 P1 125.3(5) . . ?
C14 C13 C18' 119.6(8) . . ?
C14 C13 C18 112.7(9) . . ?
C18' C13 P1 110.5(10) . . ?
C18 C13 P1 120.0(7) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.7(6) . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
H4A O4 H4B 109.5 . . ?
C16 C17' H17' 119.7 . . ?
C18' C17' C16 120.6(12) . . ?
C18' C17' H17' 119.7 . . ?
C13 C18' C17' 116.7(15) . . ?
C13 C18' H18' 121.6 . . ?
C17' C18' H18' 121.6 . . ?
C13 C18 H18 119.0 . . ?
C17 C18 C13 122.0(15) . . ?
C17 C18 H18 119.0 . . ?
C16 C17 H17 122.9 . . ?
C18 C17 C16 114.2(16) . . ?
C18 C17 H17 122.9 . . ?
C33 C32 P2 121.3(6) . . ?
C33 C32 C37 120.0 . . ?
C37 C32 P2 118.5(6) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C33' C32' P2 114.7(7) . . ?
C33' C32' C37' 120.0 . . ?
C37' C32' P2 124.4(7) . . ?
C32' C33' H33' 120.0 . . ?
C32' C33' C34' 120.0 . . ?
C34' C33' H33' 120.0 . . ?
C33' C34' H34' 120.0 . . ?
C35' C34' C33' 120.0 . . ?
C35' C34' H34' 120.0 . . ?
C34' C35' H35' 120.0 . . ?
C34' C35' C36' 120.0 . . ?
C36' C35' H35' 120.0 . . ?
C35' C36' H36' 120.0 . . ?
C35' C36' C37' 120.0 . . ?
C37' C36' H36' 120.0 . . ?
C32' C37' H37' 120.0 . . ?
C36' C37' C32' 120.0 . . ?
C36' C37' H37' 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 C26 C31 C30 178.5(5) . . . . ?
P2 C26 C27 C28 180.0(6) . . . . ?
P2 C32 C33 C34 -174.4(8) . . . . ?
P2 C32 C37 C36 174.6(8) . . . . ?
P2 C32' C33' C34' -169.6(11) . . . . ?
P2 C32' C37' C36' 168.5(12) . . . . ?
P1 C1 C6 C5 -177.8(5) . . . . ?
P1 C7 C12 C11 -178.0(6) . . . . ?
P1 C13 C14 C15 -175.3(6) . . . . ?
P1 C13 C18' C17' 175.3(19) . . . . ?
P1 C13 C18 C17 178(2) . . . . ?
O3 C19 C2 C1 -41.3(6) . . . . ?
O3 C19 C2 C3 135.4(5) . . . . ?
O3 C19 C38 C39 159.7(5) . . . . ?
O3 C19 C38 C43 -21.5(7) . . . . ?
O3 C19 C20 C25 125.5(5) . . . . ?
O3 C19 C20 C21 -60.3(7) . . . . ?
O2 P2 C26 C31 17.4(6) . . . . ?
O2 P2 C26 C27 -162.2(5) . . . . ?
O2 P2 C21 C20 30.1(6) . . . . ?
O2 P2 C21 C22 -154.4(4) . . . . ?
O2 P2 C32 C33 68.0(6) . . . . ?
O2 P2 C32 C37 -106.5(6) . . . . ?
O2 P2 C32' C33' 78.7(7) . . . . ?
O2 P2 C32' C37' -90.4(9) . . . . ?
O1 P1 C1 C2 -30.7(6) . . . . ?
O1 P1 C1 C6 147.7(4) . . . . ?
O1 P1 C7 C8 -179.0(5) . . . . ?
O1 P1 C7 C12 -2.7(6) . . . . ?
O1 P1 C13 C14 112.4(7) . . . . ?
O1 P1 C13 C18' -43.2(14) . . . . ?
O1 P1 C13 C18 -84.7(15) . . . . ?
C19 C2 C1 P1 -6.4(7) . . . . ?
C19 C2 C1 C6 175.3(5) . . . . ?
C19 C2 C3 C4 -177.1(5) . . . . ?
C19 C38 C43 C42 -179.6(5) . . . . ?
C19 C20 C21 P2 2.0(8) . . . . ?
C19 C20 C21 C22 -173.3(5) . . . . ?
C39 C38 C43 C42 -0.7(8) . . . . ?
C39 C40 C41 N1 -179.5(6) . . . . ?
C39 C40 C41 C42 -1.2(9) . . . . ?
C2 C19 C38 C39 -86.8(6) . . . . ?
C2 C19 C38 C43 92.0(6) . . . . ?
C2 C19 C20 C25 12.3(7) . . . . ?
C2 C19 C20 C21 -173.6(5) . . . . ?
C2 C1 C6 C5 0.7(9) . . . . ?
C2 C3 C4 C5 3.0(9) . . . . ?
C38 C19 C2 C1 -160.3(5) . . . . ?
C38 C19 C2 C3 16.4(7) . . . . ?
C38 C19 C20 C25 -111.9(6) . . . . ?
C38 C19 C20 C21 62.2(7) . . . . ?
C38 C39 C40 C41 2.2(9) . . . . ?
C38 C43 C42 C41 1.7(10) . . . . ?
C25 C20 C21 P2 176.2(4) . . . . ?
C25 C20 C21 C22 0.9(8) . . . . ?
C23 C22 C21 P2 -175.7(5) . . . . ?
C23 C22 C21 C20 0.0(9) . . . . ?
C40 C39 C38 C19 177.7(5) . . . . ?
C40 C39 C38 C43 -1.2(8) . . . . ?
C40 C41 C42 C43 -0.6(10) . . . . ?
C24 C25 C20 C19 172.7(5) . . . . ?
C24 C25 C20 C21 -1.9(9) . . . . ?
C24 C23 C22 C21 0.0(9) . . . . ?
N1 C41 C42 C43 177.6(7) . . . . ?
C1 P1 C7 C8 49.4(6) . . . . ?
C1 P1 C7 C12 -134.3(5) . . . . ?
C1 P1 C13 C14 -122.4(7) . . . . ?
C1 P1 C13 C18' 82.0(14) . . . . ?
C1 P1 C13 C18 40.5(15) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C1 C6 C5 C4 1.9(10) . . . . ?
C3 C2 C1 P1 176.8(4) . . . . ?
C3 C2 C1 C6 -1.5(8) . . . . ?
C3 C4 C5 C6 -3.8(10) . . . . ?
C20 C19 C2 C1 78.8(6) . . . . ?
C20 C19 C2 C3 -104.5(5) . . . . ?
C20 C19 C38 C39 36.1(7) . . . . ?
C20 C19 C38 C43 -145.2(5) . . . . ?
C20 C25 C24 C23 1.9(9) . . . . ?
C26 P2 C21 C20 -95.7(6) . . . . ?
C26 P2 C21 C22 79.8(5) . . . . ?
C26 P2 C32 C33 -166.7(4) . . . . ?
C26 P2 C32 C37 18.9(8) . . . . ?
C26 P2 C32' C33' -163.3(6) . . . . ?
C26 P2 C32' C37' 27.7(9) . . . . ?
C26 C31 C30 C29 2.4(11) . . . . ?
C26 C27 C28 C29 0.6(11) . . . . ?
C22 C23 C24 C25 -0.9(9) . . . . ?
C8 C7 C12 C11 -1.5(10) . . . . ?
C8 C9 C10 C11 1.4(11) . . . . ?
C31 C26 C27 C28 0.4(10) . . . . ?
C21 P2 C26 C31 145.0(5) . . . . ?
C21 P2 C26 C27 -34.6(6) . . . . ?
C21 P2 C32 C33 -52.2(6) . . . . ?
C21 P2 C32 C37 133.3(6) . . . . ?
C21 P2 C32' C33' -51.4(8) . . . . ?
C21 P2 C32' C37' 139.6(7) . . . . ?
C7 P1 C1 C2 99.0(5) . . . . ?
C7 P1 C1 C6 -82.6(5) . . . . ?
C7 P1 C13 C14 -10.5(8) . . . . ?
C7 P1 C13 C18' -166.1(14) . . . . ?
C7 P1 C13 C18 152.4(15) . . . . ?
C7 C8 C9 C10 -1.3(10) . . . . ?
C7 C12 C11 C10 1.6(11) . . . . ?
C9 C8 C7 P1 177.6(5) . . . . ?
C9 C8 C7 C12 1.3(10) . . . . ?
C9 C10 C11 C12 -1.6(11) . . . . ?
C27 C26 C31 C30 -1.9(10) . . . . ?
C28 C29 C30 C31 -1.3(12) . . . . ?
C30 C29 C28 C27 -0.2(12) . . . . ?
C44 N1 C41 C40 1.7(12) . . . . ?
C44 N1 C41 C42 -176.5(7) . . . . ?
C45 N1 C41 C40 -169.0(7) . . . . ?
C45 N1 C41 C42 12.8(12) . . . . ?
C16 C17' C18' C13 4(4) . . . . ?
C13 P1 C1 C2 -150.3(5) . . . . ?
C13 P1 C1 C6 28.1(5) . . . . ?
C13 P1 C7 C8 -59.2(6) . . . . ?
C13 P1 C7 C12 117.1(6) . . . . ?
C13 C14 C15 C16 0.3(12) . . . . ?
C13 C18 C17 C16 -6(4) . . . . ?
C14 C13 C18' C17' 18(3) . . . . ?
C14 C13 C18 C17 -18(3) . . . . ?
C15 C16 C17' C18' -23(3) . . . . ?
C15 C16 C17 C18 29(3) . . . . ?
C17' C16 C15 C14 20.8(15) . . . . ?
C18' C13 C14 C15 -21.7(19) . . . . ?
C18 C13 C14 C15 20.7(16) . . . . ?
C17 C16 C15 C14 -27.5(19) . . . . ?
C32 P2 C26 C31 -105.0(6) . . . . ?
C32 P2 C26 C27 75.4(7) . . . . ?
C32 P2 C21 C20 143.6(7) . . . . ?
C32 P2 C21 C22 -40.9(6) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C32' P2 C26 C31 -100.5(7) . . . . ?
C32' P2 C26 C27 79.9(7) . . . . ?
C32' P2 C21 C20 158.4(7) . . . . ?
C32' P2 C21 C22 -26.1(8) . . . . ?
C32' C33' C34' C35' 0.0 . . . . ?
C33' C32' C37' C36' 0.0 . . . . ?
C33' C34' C35' C36' 0.0 . . . . ?
C34' C35' C36' C37' 0.0 . . . . ?
C35' C36' C37' C32' 0.0 . . . . ?
C37' C32' C33' C34' 0.0 . . . . ?

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

data_eli18_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2296319'
loop_
_audit_author_name
_audit_author_address
'Elishua D. Litle'
;Texas A and M university
United States of America
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C45 H39 N O P2, 2.5(C6 H6)'
_chemical_formula_sum            'C61 H56 Cl2 N O P2'
_chemical_formula_weight         951.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.849(3)
_cell_length_b                   13.924(3)
_cell_length_c                   14.623(3)
_cell_angle_alpha                115.720(5)
_cell_angle_beta                 90.378(5)
_cell_angle_gamma                96.195(5)
_cell_volume                     2520.9(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    110.01
_cell_measurement_theta_max      30.352
_cell_measurement_theta_min      2.700
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1157 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.8775.
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    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57558
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.658
_diffrn_reflns_theta_min         2.319
_diffrn_ambient_temperature      110.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_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           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10494
_reflns_number_total             15420
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         15420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.025
_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)+(0.0431P)²+1.9561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1464
_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:
 C61(H61A,H61B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C42(H42), C43(H43),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
2.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_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
Cl1 Cl 0.31040(5) 0.27519(5) 0.99350(5) 0.04837(15) Uani 1 1 d . . . . .
Cl2 Cl 0.46959(6) 0.17037(7) 0.87834(6) 0.0694(2) Uani 1 1 d . . . . .
C61 C 0.3689(2) 0.2353(3) 0.8793(2) 0.0621(8) Uani 1 1 d . . . . .
H61A H 0.3221 0.1865 0.8224 0.075 Uiso 1 1 calc R U . . .
H61B H 0.3899 0.2994 0.8680 0.075 Uiso 1 1 calc R U . . .
P1 P 0.47390(3) 0.48451(4) 0.68624(4) 0.02267(10) Uani 1 1 d . . . . .
P2 P 0.21575(3) 0.19696(4) 0.64071(4) 0.02332(10) Uani 1 1 d . . . . .
O1 O 0.28813(10) 0.34537(10) 0.57088(9) 0.0230(3) Uani 1 1 d . . . . .
H1 H 0.350(2) 0.371(2) 0.576(2) 0.048(8) Uiso 1 1 d . . . . .
N1 N 0.30393(14) 0.81644(14) 0.59717(14) 0.0332(4) Uani 1 1 d . . . . .
C1 C 0.38845(12) 0.48584(14) 0.78239(13) 0.0208(3) Uani 1 1 d . . . . .
C2 C 0.28819(12) 0.45647(13) 0.75731(13) 0.0199(3) Uani 1 1 d . . . . .
C3 C 0.22696(13) 0.46272(14) 0.83436(14) 0.0234(4) Uani 1 1 d . . . . .
H3 H 0.1589 0.4441 0.8184 0.028 Uiso 1 1 calc R U . . .
C4 C 0.26232(14) 0.49533(15) 0.93375(14) 0.0260(4) Uani 1 1 d . . . . .
H4 H 0.2187 0.4992 0.9848 0.031 Uiso 1 1 calc R U . . .
C5 C 0.36131(14) 0.52212(16) 0.95809(14) 0.0267(4) Uani 1 1 d . . . . .
H5 H 0.3864 0.5441 1.0257 0.032 Uiso 1 1 calc R U . . .
C6 C 0.42324(14) 0.51648(15) 0.88240(14) 0.0254(4) Uani 1 1 d . . . . .
H6 H 0.4913 0.5339 0.8989 0.031 Uiso 1 1 calc R U . . .
C7 C 0.50932(13) 0.62595(15) 0.71803(14) 0.0243(4) Uani 1 1 d . . . . .
C8 C 0.53345(15) 0.65155(17) 0.63823(16) 0.0307(4) Uani 1 1 d . . . . .
H8 H 0.5280 0.5965 0.5704 0.037 Uiso 1 1 calc R U . . .
C9 C 0.56545(16) 0.75693(18) 0.65690(17) 0.0365(5) Uani 1 1 d . . . . .
H9 H 0.5825 0.7735 0.6021 0.044 Uiso 1 1 calc R U . . .
C10 C 0.57245(15) 0.83751(17) 0.75510(18) 0.0353(5) Uani 1 1 d . . . . .
H10 H 0.5945 0.9095 0.7679 0.042 Uiso 1 1 calc R U . . .
C11 C 0.54733(16) 0.81333(17) 0.83474(17) 0.0338(4) Uani 1 1 d . . . . .
H11 H 0.5516 0.8689 0.9022 0.041 Uiso 1 1 calc R U . . .
C12 C 0.51599(14) 0.70827(16) 0.81645(15) 0.0294(4) Uani 1 1 d . . . . .
H12 H 0.4989 0.6923 0.8716 0.035 Uiso 1 1 calc R U . . .
C13 C 0.58008(13) 0.44552(15) 0.73037(14) 0.0250(4) Uani 1 1 d . . . . .
C14 C 0.67181(14) 0.50473(17) 0.75043(15) 0.0301(4) Uani 1 1 d . . . . .
H14 H 0.6803 0.5711 0.7459 0.036 Uiso 1 1 calc R U . . .
C15 C 0.75107(15) 0.4667(2) 0.77720(16) 0.0384(5) Uani 1 1 d . . . . .
H15 H 0.8135 0.5075 0.7907 0.046 Uiso 1 1 calc R U . . .
C16 C 0.74023(16) 0.3707(2) 0.78433(17) 0.0408(5) Uani 1 1 d . . . . .
H16 H 0.7948 0.3456 0.8028 0.049 Uiso 1 1 calc R U . . .
C17 C 0.64946(17) 0.31110(19) 0.76447(17) 0.0377(5) Uani 1 1 d . . . . .
H17 H 0.6415 0.2451 0.7698 0.045 Uiso 1 1 calc R U . . .
C18 C 0.56996(15) 0.34775(17) 0.73676(15) 0.0320(4) Uani 1 1 d . . . . .
H18 H 0.5081 0.3058 0.7220 0.038 Uiso 1 1 calc R U . . .
C19 C 0.24258(12) 0.42805(14) 0.65014(13) 0.0203(3) Uani 1 1 d . . . . .
C20 C 0.13712(13) 0.37528(14) 0.63598(13) 0.0211(3) Uani 1 1 d . . . . .
C21 C 0.11656(13) 0.27046(14) 0.62854(13) 0.0223(3) Uani 1 1 d . . . . .
C22 C 0.01954(14) 0.22483(16) 0.61489(14) 0.0271(4) Uani 1 1 d . . . . .
H22 H 0.0048 0.1549 0.6109 0.033 Uiso 1 1 calc R U . . .
C23 C -0.05596(14) 0.27964(16) 0.60692(15) 0.0294(4) Uani 1 1 d . . . . .
H23 H -0.1214 0.2468 0.5968 0.035 Uiso 1 1 calc R U . . .
C24 C -0.03552(13) 0.38151(16) 0.61370(15) 0.0282(4) Uani 1 1 d . . . . .
H24 H -0.0868 0.4192 0.6082 0.034 Uiso 1 1 calc R U . . .
C25 C 0.06072(13) 0.42929(15) 0.62864(14) 0.0244(4) Uani 1 1 d . . . . .
H25 H 0.0744 0.4999 0.6339 0.029 Uiso 1 1 calc R U . . .
C26 C 0.14861(13) 0.10330(15) 0.68257(14) 0.0252(4) Uani 1 1 d . . . . .
C27 C 0.12631(14) -0.00684(16) 0.62342(15) 0.0284(4) Uani 1 1 d . . . . .
H27 H 0.1399 -0.0374 0.5535 0.034 Uiso 1 1 calc R U . . .
C28 C 0.08441(15) -0.07258(17) 0.66553(16) 0.0323(4) Uani 1 1 d . . . . .
H28 H 0.0692 -0.1475 0.6240 0.039 Uiso 1 1 calc R U . . .
C29 C 0.06474(16) -0.03010(18) 0.76697(17) 0.0348(5) Uani 1 1 d . . . . .
H29 H 0.0365 -0.0753 0.7956 0.042 Uiso 1 1 calc R U . . .
C30 C 0.08687(16) 0.07968(18) 0.82667(16) 0.0356(5) Uani 1 1 d . . . . .
H30 H 0.0734 0.1098 0.8966 0.043 Uiso 1 1 calc R U . . .
C31 C 0.12834(15) 0.14551(16) 0.78505(15) 0.0309(4) Uani 1 1 d . . . . .
H31 H 0.1432 0.2204 0.8268 0.037 Uiso 1 1 calc R U . . .
C32 C 0.23498(14) 0.10758(15) 0.50833(15) 0.0256(4) Uani 1 1 d . . . . .
C33 C 0.16371(16) 0.06896(17) 0.42943(16) 0.0341(4) Uani 1 1 d . . . . .
H33 H 0.1003 0.0899 0.4427 0.041 Uiso 1 1 calc R U . . .
C34 C 0.18399(18) 0.00035(18) 0.33157(17) 0.0391(5) Uani 1 1 d . . . . .
H34 H 0.1345 -0.0255 0.2783 0.047 Uiso 1 1 calc R U . . .
C35 C 0.27581(18) -0.03071(17) 0.31096(17) 0.0378(5) Uani 1 1 d . . . . .
H35 H 0.2895 -0.0781 0.2438 0.045 Uiso 1 1 calc R U . . .
C36 C 0.34762(17) 0.00764(18) 0.38858(18) 0.0379(5) Uani 1 1 d . . . . .
H36 H 0.4109 -0.0134 0.3747 0.046 Uiso 1 1 calc R U . . .
C37 C 0.32765(15) 0.07689(16) 0.48683(16) 0.0306(4) Uani 1 1 d . . . . .
H37 H 0.3776 0.1035 0.5397 0.037 Uiso 1 1 calc R U . . .
C38 C 0.25390(12) 0.53064(14) 0.63505(13) 0.0208(3) Uani 1 1 d . . . . .
C39 C 0.27036(13) 0.52763(15) 0.54021(14) 0.0249(4) Uani 1 1 d . . . . .
H39 H 0.2707 0.4601 0.4830 0.030 Uiso 1 1 calc R U . . .
C40 C 0.28630(14) 0.62076(16) 0.52705(14) 0.0266(4) Uani 1 1 d . . . . .
H40 H 0.2977 0.6157 0.4612 0.032 Uiso 1 1 calc R U . . .
C41 C 0.28593(13) 0.72225(15) 0.60911(14) 0.0255(4) Uani 1 1 d . . . . .
C42 C 0.26532(14) 0.72508(15) 0.70372(15) 0.0266(4) Uani 1 1 d . . . . .
H42 H 0.2613 0.7922 0.7604 0.032 Uiso 1 1 calc R U . . .
C43 C 0.25071(13) 0.63141(15) 0.71574(13) 0.0238(4) Uani 1 1 d . . . . .
H43 H 0.2381 0.6360 0.7812 0.029 Uiso 1 1 calc R U . . .
C44 C 0.34674(19) 0.8094(2) 0.50474(19) 0.0442(6) Uani 1 1 d . . . . .
H44A H 0.4112 0.7856 0.5013 0.066 Uiso 1 1 calc R U . . .
H44B H 0.3530 0.8801 0.5046 0.066 Uiso 1 1 calc R U . . .
H44C H 0.3050 0.7577 0.4458 0.066 Uiso 1 1 calc R U . . .
C45 C 0.33291(17) 0.91623(17) 0.68763(18) 0.0380(5) Uani 1 1 d . . . . .
H45A H 0.2807 0.9305 0.7351 0.057 Uiso 1 1 calc R U . . .
H45B H 0.3452 0.9754 0.6683 0.057 Uiso 1 1 calc R U . . .
H45C H 0.3923 0.9099 0.7204 0.057 Uiso 1 1 calc R U . . .
C46 C -0.01285(17) -0.30585(17) 0.69133(18) 0.0386(5) Uani 1 1 d . . . . .
H46 H 0.0432 -0.3289 0.6547 0.046 Uiso 1 1 calc R U . . .
C47 C -0.09153(17) -0.29113(18) 0.64423(17) 0.0385(5) Uani 1 1 d . . . . .
H47 H -0.0898 -0.3039 0.5750 0.046 Uiso 1 1 calc R U . . .
C48 C -0.17302(17) -0.25819(18) 0.69592(18) 0.0394(5) Uani 1 1 d . . . . .
H48 H -0.2274 -0.2483 0.6624 0.047 Uiso 1 1 calc R U . . .
C49 C -0.17625(18) -0.23942(19) 0.79590(19) 0.0416(5) Uani 1 1 d . . . . .
H49 H -0.2327 -0.2164 0.8319 0.050 Uiso 1 1 calc R U . . .
C50 C -0.0963(2) -0.2543(2) 0.84422(19) 0.0473(6) Uani 1 1 d . . . . .
H50 H -0.0980 -0.2416 0.9134 0.057 Uiso 1 1 calc R U . . .
C51 C -0.01454(18) -0.2874(2) 0.7917(2) 0.0439(6) Uani 1 1 d . . . . .
H51 H 0.0403 -0.2974 0.8245 0.053 Uiso 1 1 calc R U . . .
C52 C 0.3032(2) 0.8128(3) 0.9846(2) 0.0599(8) Uani 1 1 d . . . . .
H52 H 0.3523 0.7663 0.9651 0.072 Uiso 1 1 calc R U . . .
C53 C 0.2210(2) 0.7872(2) 1.02420(19) 0.0530(7) Uani 1 1 d . . . . .
H53 H 0.2127 0.7225 1.0317 0.064 Uiso 1 1 calc R U . . .
C54 C 0.1502(2) 0.8547(2) 1.0532(2) 0.0523(7) Uani 1 1 d . . . . .
H54 H 0.0934 0.8370 1.0816 0.063 Uiso 1 1 calc R U . . .
C55 C 0.1613(2) 0.9476(2) 1.0414(2) 0.0557(7) Uani 1 1 d . . . . .
H55 H 0.1119 0.9938 1.0613 0.067 Uiso 1 1 calc R U . . .
C56 C 0.2436(2) 0.9745(2) 1.0009(2) 0.0611(8) Uani 1 1 d . . . . .
H56 H 0.2511 1.0388 0.9925 0.073 Uiso 1 1 calc R U . . .
C57 C 0.3148(2) 0.9067(3) 0.9727(2) 0.0650(9) Uani 1 1 d . . . . .
H57 H 0.3721 0.9245 0.9451 0.078 Uiso 1 1 calc R U . . .
C58 C -0.00609(17) 0.5956(2) 0.9956(2) 0.0460(6) Uani 1 1 d . . . . .
H58 H -0.0102 0.6619 0.9928 0.055 Uiso 1 1 calc R U . . .
C59 C -0.01424(15) 0.5019(2) 0.90777(18) 0.0421(6) Uani 1 1 d . . . . .
H59 H -0.0241 0.5031 0.8440 0.050 Uiso 1 1 calc R U . . .
C60 C -0.00814(16) 0.4066(2) 0.91204(19) 0.0455(6) Uani 1 1 d . . . . .
H60 H -0.0137 0.3416 0.8511 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C61 1.751(3) . ?
Cl2 C61 1.738(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
P1 C1 1.8388(18) . ?
P1 C7 1.825(2) . ?
P1 C13 1.8268(19) . ?
P2 C21 1.8505(19) . ?
P2 C26 1.838(2) . ?
P2 C32 1.831(2) . ?
O1 H1 0.88(3) . ?
O1 C19 1.440(2) . ?
N1 C41 1.393(2) . ?
N1 C44 1.448(3) . ?
N1 C45 1.456(3) . ?
C1 C2 1.404(2) . ?
C1 C6 1.399(2) . ?
C2 C3 1.393(2) . ?
C2 C19 1.551(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(3) . ?
C7 C12 1.392(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 C18 1.397(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.532(2) . ?
C19 C38 1.529(2) . ?
C20 C21 1.413(3) . ?
C20 C25 1.392(2) . ?
C21 C22 1.397(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 C31 1.395(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(3) . ?
C32 C37 1.391(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(2) . ?
C38 C43 1.393(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.402(3) . ?
C41 C42 1.399(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(3) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.365(3) . ?
C46 C51 1.376(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.370(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.371(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.363(4) . ?
C52 C57 1.385(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.372(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.370(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.370(4) . ?
C58 C60 1.378(4) 2_567 ?
C59 H59 0.9500 . ?
C59 C60 1.366(4) . ?
C60 C58 1.378(4) 2_567 ?
C60 H60 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
Cl1 C61 H61A 109.1 . . ?
Cl1 C61 H61B 109.1 . . ?
Cl2 C61 Cl1 112.70(16) . . ?
Cl2 C61 H61A 109.1 . . ?
Cl2 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C7 P1 C1 104.61(8) . . ?
C7 P1 C13 103.53(9) . . ?
C13 P1 C1 100.26(8) . . ?
C26 P2 C21 100.58(8) . . ?
C32 P2 C21 103.00(8) . . ?
C32 P2 C26 101.56(9) . . ?
C19 O1 H1 106.1(17) . . ?
C41 N1 C44 117.73(18) . . ?
C41 N1 C45 117.86(17) . . ?
C44 N1 C45 115.31(19) . . ?
C2 C1 P1 121.10(13) . . ?
C6 C1 P1 119.89(13) . . ?
C6 C1 C2 119.01(16) . . ?
C1 C2 C19 122.48(15) . . ?
C3 C2 C1 118.29(16) . . ?
C3 C2 C19 118.96(15) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.05(17) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.69(17) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.01(17) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 121.90(17) . . ?
C5 C6 H6 119.0 . . ?
C8 C7 P1 117.20(15) . . ?
C12 C7 P1 124.14(15) . . ?
C12 C7 C8 118.64(19) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.59(19) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.62(19) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 P1 122.95(16) . . ?
C14 C13 C18 118.72(18) . . ?
C18 C13 P1 118.15(15) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.7(2) . . ?
C17 C18 H18 119.6 . . ?
O1 C19 C2 112.13(14) . . ?
O1 C19 C20 101.77(13) . . ?
O1 C19 C38 110.10(14) . . ?
C20 C19 C2 111.57(14) . . ?
C38 C19 C2 107.66(13) . . ?
C38 C19 C20 113.62(14) . . ?
C21 C20 C19 120.26(15) . . ?
C25 C20 C19 120.44(16) . . ?
C25 C20 C21 119.29(16) . . ?
C20 C21 P2 120.68(13) . . ?
C22 C21 P2 120.75(14) . . ?
C22 C21 C20 118.54(17) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.44(18) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.79(18) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.80(18) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 121.13(18) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 P2 125.17(15) . . ?
C27 C26 C31 118.22(18) . . ?
C31 C26 P2 116.23(15) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.69(19) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.1(2) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.87(19) . . ?
C30 C31 H31 119.6 . . ?
C33 C32 P2 124.43(15) . . ?
C33 C32 C37 118.62(18) . . ?
C37 C32 P2 116.96(15) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(2) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.3(2) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.5(2) . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C19 121.31(16) . . ?
C39 C38 C43 116.90(17) . . ?
C43 C38 C19 121.77(15) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.64(17) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.24(17) . . ?
C41 C40 H40 119.4 . . ?
N1 C41 C40 121.72(17) . . ?
N1 C41 C42 121.15(17) . . ?
C42 C41 C40 117.12(17) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.83(17) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 H43 118.9 . . ?
C42 C43 C38 122.19(17) . . ?
C42 C43 H43 118.9 . . ?
N1 C44 H44A 109.5 . . ?
N1 C44 H44B 109.5 . . ?
N1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46 119.9 . . ?
C47 C46 C51 120.2(2) . . ?
C51 C46 H46 119.9 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(2) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(2) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.5(2) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0(2) . . ?
C51 C50 H50 120.0 . . ?
C46 C51 C50 119.6(2) . . ?
C46 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C53 C52 H52 120.1 . . ?
C53 C52 C57 119.9(3) . . ?
C57 C52 H52 120.1 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(3) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.0(3) . . ?
C57 C56 H56 120.5 . . ?
C52 C57 H57 119.9 . . ?
C56 C57 C52 120.2(3) . . ?
C56 C57 H57 119.9 . . ?
C59 C58 H58 120.1 . . ?
C59 C58 C60 119.8(2) . 2_567 ?
C60 C58 H58 120.1 2_567 . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 119.9(2) . . ?
C60 C59 H59 120.0 . . ?
C58 C60 H60 119.9 2_567 . ?
C59 C60 C58 120.2(2) . 2_567 ?
C59 C60 H60 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 -177.82(13) . . . . ?
P1 C1 C2 C19 -3.8(2) . . . . ?
P1 C1 C6 C5 177.82(15) . . . . ?
P1 C7 C8 C9 -177.05(16) . . . . ?
P1 C7 C12 C11 177.33(16) . . . . ?
P1 C13 C14 C15 -175.62(15) . . . . ?
P1 C13 C18 C17 176.46(16) . . . . ?
P2 C21 C22 C23 179.16(15) . . . . ?
P2 C26 C27 C28 173.01(16) . . . . ?
P2 C26 C31 C30 -173.50(17) . . . . ?
P2 C32 C33 C34 -179.07(17) . . . . ?
P2 C32 C37 C36 178.81(16) . . . . ?
O1 C19 C20 C21 49.84(19) . . . . ?
O1 C19 C20 C25 -129.11(16) . . . . ?
O1 C19 C38 C39 22.8(2) . . . . ?
O1 C19 C38 C43 -155.60(16) . . . . ?
N1 C41 C42 C43 -177.83(18) . . . . ?
C1 P1 C7 C8 -150.00(15) . . . . ?
C1 P1 C7 C12 31.75(18) . . . . ?
C1 P1 C13 C14 -125.90(16) . . . . ?
C1 P1 C13 C18 59.05(16) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C1 C2 C19 O1 53.9(2) . . . . ?
C1 C2 C19 C20 167.29(16) . . . . ?
C1 C2 C19 C38 -67.4(2) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C2 C19 C20 C21 -69.9(2) . . . . ?
C2 C19 C20 C25 111.15(18) . . . . ?
C2 C19 C38 C39 145.27(16) . . . . ?
C2 C19 C38 C43 -33.1(2) . . . . ?
C3 C2 C19 O1 -132.13(17) . . . . ?
C3 C2 C19 C20 -18.7(2) . . . . ?
C3 C2 C19 C38 106.61(18) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C6 C1 C2 C3 2.2(3) . . . . ?
C6 C1 C2 C19 176.24(16) . . . . ?
C7 P1 C1 C2 106.58(15) . . . . ?
C7 P1 C1 C6 -73.45(16) . . . . ?
C7 P1 C13 C14 -18.01(18) . . . . ?
C7 P1 C13 C18 166.94(15) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C7 C12 C11 -0.9(3) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C7 0.0(3) . . . . ?
C12 C7 C8 C9 1.3(3) . . . . ?
C13 P1 C1 C2 -146.39(15) . . . . ?
C13 P1 C1 C6 33.58(17) . . . . ?
C13 P1 C7 C8 105.41(16) . . . . ?
C13 P1 C7 C12 -72.85(17) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C13 C18 C17 1.2(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C13 -1.1(3) . . . . ?
C18 C13 C14 C15 -0.6(3) . . . . ?
C19 C2 C3 C4 -175.22(17) . . . . ?
C19 C20 C21 P2 2.4(2) . . . . ?
C19 C20 C21 C22 -179.52(16) . . . . ?
C19 C20 C25 C24 178.70(16) . . . . ?
C19 C38 C39 C40 -176.21(17) . . . . ?
C19 C38 C43 C42 176.97(17) . . . . ?
C20 C19 C38 C39 -90.6(2) . . . . ?
C20 C19 C38 C43 91.0(2) . . . . ?
C20 C21 C22 C23 1.1(3) . . . . ?
C21 P2 C26 C27 108.42(17) . . . . ?
C21 P2 C26 C31 -78.82(16) . . . . ?
C21 P2 C32 C33 -27.78(19) . . . . ?
C21 P2 C32 C37 152.40(15) . . . . ?
C21 C20 C25 C24 -0.3(3) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C20 0.6(3) . . . . ?
C25 C20 C21 P2 -178.65(13) . . . . ?
C25 C20 C21 C22 -0.6(3) . . . . ?
C26 P2 C21 C20 155.56(14) . . . . ?
C26 P2 C21 C22 -22.49(17) . . . . ?
C26 P2 C32 C33 76.08(19) . . . . ?
C26 P2 C32 C37 -103.73(16) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C27 C26 C31 C30 -0.2(3) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C29 C30 C31 C26 0.1(3) . . . . ?
C31 C26 C27 C28 0.4(3) . . . . ?
C32 P2 C21 C20 -99.81(15) . . . . ?
C32 P2 C21 C22 82.13(16) . . . . ?
C32 P2 C26 C27 2.65(19) . . . . ?
C32 P2 C26 C31 175.40(15) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C32 C37 C36 -1.0(3) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C36 C37 C32 0.6(3) . . . . ?
C37 C32 C33 C34 0.7(3) . . . . ?
C38 C19 C20 C21 168.15(15) . . . . ?
C38 C19 C20 C25 -10.8(2) . . . . ?
C38 C39 C40 C41 -0.4(3) . . . . ?
C39 C38 C43 C42 -1.4(3) . . . . ?
C39 C40 C41 N1 178.60(18) . . . . ?
C39 C40 C41 C42 -2.3(3) . . . . ?
C40 C41 C42 C43 3.0(3) . . . . ?
C41 C42 C43 C38 -1.2(3) . . . . ?
C43 C38 C39 C40 2.2(3) . . . . ?
C44 N1 C41 C40 -15.2(3) . . . . ?
C44 N1 C41 C42 165.7(2) . . . . ?
C45 N1 C41 C40 -160.69(19) . . . . ?
C45 N1 C41 C42 20.2(3) . . . . ?
C46 C47 C48 C49 0.1(3) . . . . ?
C47 C46 C51 C50 0.2(4) . . . . ?
C47 C48 C49 C50 -0.1(4) . . . . ?
C48 C49 C50 C51 0.2(4) . . . . ?
C49 C50 C51 C46 -0.2(4) . . . . ?
C51 C46 C47 C48 -0.2(3) . . . . ?
C52 C53 C54 C55 0.8(4) . . . . ?
C53 C52 C57 C56 0.0(4) . . . . ?
C53 C54 C55 C56 -0.4(4) . . . . ?
C54 C55 C56 C57 -0.2(4) . . . . ?
C55 C56 C57 C52 0.4(4) . . . . ?
C57 C52 C53 C54 -0.6(4) . . . . ?
C58 C59 C60 C58 0.1(4) . . . 2_567 ?
C60 C58 C59 C60 -0.1(4) 2_567 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
