# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rom95_sq_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2097388'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H45 Cl N2 O2 P, Cl'
_chemical_formula_sum            'C35 H45 Cl2 N2 O2 P'
_chemical_formula_weight         627.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'

_cell_length_a                   20.554(6)
_cell_length_b                   40.175(14)
_cell_length_c                   10.113(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8351(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    32286
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      0.991
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.114
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1355
_diffrn_reflns_av_unetI/netI     0.1368
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32171
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                4505
_reflns_number_total             7269
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_extinction_coef       0.00094(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7269
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1186
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.98(10)
 0.02(10)
2. 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
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C13(H13), C23(H23), C25(H25)
3.b Tetrahedral OH refined with riding coordinates:
 O2(H2)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.23112(7) 0.27298(4) 1.05452(16) 0.0435(4) Uani 1 1 d . . . . .
P1 P 0.32544(8) 0.28949(4) 1.11518(15) 0.0332(4) Uani 1 1 d . . . . .
O1 O 0.35717(18) 0.25400(9) 1.1568(3) 0.0286(10) Uani 1 1 d . . . . .
O2 O 0.46161(18) 0.36303(9) 0.9189(4) 0.0379(11) Uani 1 1 d . . . . .
H2 H 0.463527 0.343079 0.943517 0.057 Uiso 1 1 calc R U . . .
N1 N 0.3807(2) 0.26198(11) 0.8858(4) 0.0247(11) Uani 1 1 d . . . . .
N2 N 0.3668(2) 0.31579(11) 0.8678(5) 0.0285(12) Uani 1 1 d . . . . .
C1 C 0.3565(3) 0.28957(14) 0.9450(5) 0.0263(14) Uani 1 1 d . . . . .
C2 C 0.4095(3) 0.27187(15) 0.7652(5) 0.0242(14) Uani 1 1 d . . . . .
C3 C 0.4460(3) 0.25452(15) 0.6706(5) 0.0267(14) Uani 1 1 d . . . . .
H3 H 0.456405 0.231609 0.680071 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4657(3) 0.27293(15) 0.5631(6) 0.0299(14) Uani 1 1 d . . . . .
H4 H 0.488925 0.261921 0.494569 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4535(3) 0.30691(16) 0.5495(6) 0.0355(15) Uani 1 1 d . . . . .
H5 H 0.467558 0.318300 0.472257 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4213(3) 0.32394(15) 0.6470(6) 0.0330(15) Uani 1 1 d . . . . .
H6 H 0.413440 0.347190 0.640667 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4006(3) 0.30552(15) 0.7556(5) 0.0274(15) Uani 1 1 d . . . . .
C8 C 0.3755(3) 0.22943(14) 0.9393(5) 0.0248(14) Uani 1 1 d . . . . .
C9 C 0.3652(3) 0.22586(15) 1.0780(5) 0.0249(14) Uani 1 1 d . . . . .
C10 C 0.3645(3) 0.19450(15) 1.1374(5) 0.0275(14) Uani 1 1 d . . . . .
C11 C 0.3727(3) 0.16716(14) 1.0529(6) 0.0281(14) Uani 1 1 d . . . . .
H11 H 0.374551 0.145577 1.091163 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3783(3) 0.16984(14) 0.9159(5) 0.0262(14) Uani 1 1 d . . . . .
C13 C 0.3797(3) 0.20133(14) 0.8610(6) 0.0254(14) Uani 1 1 d . . . . .
H13 H 0.383478 0.203701 0.767888 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3829(3) 0.13766(14) 0.8354(6) 0.0324(15) Uani 1 1 d . . . . .
C15 C 0.3263(3) 0.11482(15) 0.8705(5) 0.0395(16) Uani 1 1 d . . . . .
H15A H 0.285391 0.127225 0.864105 0.059 Uiso 1 1 calc R U . . .
H15B H 0.331855 0.106578 0.961035 0.059 Uiso 1 1 calc R U . . .
H15C H 0.325352 0.095970 0.809078 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4480(3) 0.12009(15) 0.8626(6) 0.0386(16) Uani 1 1 d . . . . .
H16A H 0.453406 0.116994 0.958095 0.058 Uiso 1 1 calc R U . . .
H16B H 0.483775 0.133721 0.828417 0.058 Uiso 1 1 calc R U . . .
H16C H 0.448294 0.098349 0.818643 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3785(3) 0.14476(14) 0.6853(5) 0.0362(16) Uani 1 1 d . . . . .
H17A H 0.413164 0.160253 0.659801 0.054 Uiso 1 1 calc R U . . .
H17B H 0.336123 0.154625 0.664761 0.054 Uiso 1 1 calc R U . . .
H17C H 0.383600 0.123884 0.636196 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3563(3) 0.18960(15) 1.2846(6) 0.0313(15) Uani 1 1 d . . . . .
C19 C 0.4093(3) 0.20875(16) 1.3614(6) 0.0464(18) Uani 1 1 d . . . . .
H19A H 0.406154 0.203345 1.455710 0.070 Uiso 1 1 calc R U . . .
H19B H 0.403003 0.232727 1.349052 0.070 Uiso 1 1 calc R U . . .
H19C H 0.452262 0.202326 1.328261 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2879(3) 0.20180(16) 1.3256(6) 0.0462(18) Uani 1 1 d . . . . .
H20A H 0.285324 0.226005 1.314695 0.069 Uiso 1 1 calc R U . . .
H20B H 0.279888 0.196022 1.418292 0.069 Uiso 1 1 calc R U . . .
H20C H 0.255008 0.191113 1.269617 0.069 Uiso 1 1 calc R U . . .
C21 C 0.3612(3) 0.15232(16) 1.3238(6) 0.0441(18) Uani 1 1 d . . . . .
H21A H 0.353190 0.149953 1.418922 0.066 Uiso 1 1 calc R U . . .
H21B H 0.404755 0.143986 1.302749 0.066 Uiso 1 1 calc R U . . .
H21C H 0.328641 0.139488 1.274617 0.066 Uiso 1 1 calc R U . . .
C22 C 0.3486(3) 0.35007(14) 0.8950(5) 0.0295(15) Uani 1 1 d . . . . .
C23 C 0.2830(3) 0.35831(14) 0.8917(5) 0.0299(14) Uani 1 1 d . . . . .
H23 H 0.251069 0.341617 0.877416 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2649(3) 0.39124(14) 0.9096(5) 0.0295(15) Uani 1 1 d . . . . .
C25 C 0.3153(3) 0.41450(14) 0.9270(6) 0.0327(15) Uani 1 1 d . . . . .
H25 H 0.303414 0.437207 0.937083 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3812(3) 0.40678(14) 0.9305(6) 0.0336(15) Uani 1 1 d . . . . .
C27 C 0.3970(3) 0.37340(15) 0.9175(5) 0.0294(14) Uani 1 1 d . . . . .
C28 C 0.1932(3) 0.40233(14) 0.9073(6) 0.0311(15) Uani 1 1 d . . . . .
C29 C 0.1832(3) 0.43344(15) 0.8223(7) 0.0474(18) Uani 1 1 d . . . . .
H29A H 0.211325 0.451383 0.854687 0.071 Uiso 1 1 calc R U . . .
H29B H 0.137654 0.440466 0.827469 0.071 Uiso 1 1 calc R U . . .
H29C H 0.194338 0.428384 0.730179 0.071 Uiso 1 1 calc R U . . .
C30 C 0.1730(3) 0.41118(16) 1.0503(6) 0.0512(19) Uani 1 1 d . . . . .
H30A H 0.194883 0.431734 1.077608 0.077 Uiso 1 1 calc R U . . .
H30B H 0.185456 0.393038 1.109911 0.077 Uiso 1 1 calc R U . . .
H30C H 0.125749 0.414394 1.054078 0.077 Uiso 1 1 calc R U . . .
C31 C 0.1481(3) 0.37516(16) 0.8562(7) 0.0516(19) Uani 1 1 d . . . . .
H31A H 0.104051 0.384150 0.846378 0.077 Uiso 1 1 calc R U . . .
H31B H 0.147455 0.356605 0.919081 0.077 Uiso 1 1 calc R U . . .
H31C H 0.163783 0.367250 0.770246 0.077 Uiso 1 1 calc R U . . .
C32 C 0.4335(3) 0.43364(16) 0.9487(6) 0.0414(17) Uani 1 1 d . . . . .
C33 C 0.4780(4) 0.43355(17) 0.8242(6) 0.061(2) Uani 1 1 d . . . . .
H33A H 0.510211 0.451417 0.831619 0.091 Uiso 1 1 calc R U . . .
H33B H 0.451381 0.437096 0.744968 0.091 Uiso 1 1 calc R U . . .
H33C H 0.500318 0.412066 0.817499 0.091 Uiso 1 1 calc R U . . .
C34 C 0.4041(4) 0.46856(15) 0.9670(8) 0.066(2) Uani 1 1 d . . . . .
H34A H 0.438405 0.484184 0.992887 0.099 Uiso 1 1 calc R U . . .
H34B H 0.370673 0.467818 1.036060 0.099 Uiso 1 1 calc R U . . .
H34C H 0.384431 0.475918 0.883665 0.099 Uiso 1 1 calc R U . . .
C35 C 0.4747(3) 0.42719(16) 1.0719(6) 0.053(2) Uani 1 1 d . . . . .
H35A H 0.446087 0.424697 1.148891 0.079 Uiso 1 1 calc R U . . .
H35B H 0.504237 0.445981 1.086250 0.079 Uiso 1 1 calc R U . . .
H35C H 0.500019 0.406771 1.059699 0.079 Uiso 1 1 calc R U . . .
Cl2 Cl 0.45432(7) 0.31452(4) 0.14329(14) 0.0380(4) 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
Cl1 P1 2.139(2) . ?
P1 O1 1.623(4) . ?
P1 C1 1.835(6) . ?
O1 C9 1.394(6) . ?
O2 H2 0.8400 . ?
O2 C27 1.392(6) . ?
N1 C1 1.355(7) . ?
N1 C2 1.413(7) . ?
N1 C8 1.420(7) . ?
N2 C1 1.328(7) . ?
N2 C7 1.393(7) . ?
N2 C22 1.453(7) . ?
C2 C3 1.401(8) . ?
C2 C7 1.367(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(8) . ?
C8 C9 1.425(8) . ?
C8 C13 1.381(7) . ?
C9 C10 1.396(8) . ?
C10 C11 1.402(7) . ?
C10 C18 1.511(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(8) . ?
C12 C13 1.382(7) . ?
C12 C14 1.530(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.523(8) . ?
C14 C16 1.538(8) . ?
C14 C17 1.547(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.543(8) . ?
C18 C20 1.545(8) . ?
C18 C21 1.552(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.389(8) . ?
C22 C27 1.385(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(7) . ?
C24 C25 1.407(8) . ?
C24 C28 1.538(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(8) . ?
C26 C27 1.386(7) . ?
C26 C32 1.534(8) . ?
C28 C29 1.531(8) . ?
C28 C30 1.547(8) . ?
C28 C31 1.523(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.556(9) . ?
C32 C34 1.539(8) . ?
C32 C35 1.529(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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 Cl1 99.57(16) . . ?
O1 P1 C1 96.0(2) . . ?
C1 P1 Cl1 92.67(19) . . ?
C9 O1 P1 127.7(3) . . ?
C27 O2 H2 109.5 . . ?
C1 N1 C2 107.8(4) . . ?
C1 N1 C8 123.9(5) . . ?
C2 N1 C8 128.3(5) . . ?
C1 N2 C7 108.9(5) . . ?
C1 N2 C22 126.8(5) . . ?
C7 N2 C22 124.3(5) . . ?
N1 C1 P1 122.7(4) . . ?
N2 C1 P1 127.5(4) . . ?
N2 C1 N1 109.3(5) . . ?
C3 C2 N1 132.4(6) . . ?
C7 C2 N1 106.4(5) . . ?
C7 C2 C3 121.0(5) . . ?
C2 C3 H3 122.3 . . ?
C4 C3 C2 115.5(6) . . ?
C4 C3 H3 122.3 . . ?
C3 C4 H4 118.3 . . ?
C3 C4 C5 123.4(6) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 121.6 . . ?
C5 C6 C7 116.7(6) . . ?
C7 C6 H6 121.6 . . ?
C2 C7 N2 107.6(5) . . ?
C2 C7 C6 122.7(5) . . ?
C6 C7 N2 129.6(6) . . ?
N1 C8 C9 118.6(5) . . ?
C13 C8 N1 122.0(5) . . ?
C13 C8 C9 119.4(5) . . ?
O1 C9 C8 119.9(5) . . ?
O1 C9 C10 119.0(5) . . ?
C10 C9 C8 121.1(5) . . ?
C9 C10 C11 116.3(5) . . ?
C9 C10 C18 122.9(5) . . ?
C11 C10 C18 120.8(5) . . ?
C10 C11 H11 118.1 . . ?
C12 C11 C10 123.7(5) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 C14 117.9(5) . . ?
C13 C12 C11 118.1(5) . . ?
C13 C12 C14 124.0(5) . . ?
C8 C13 C12 121.1(5) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C12 C14 C16 110.2(5) . . ?
C12 C14 C17 111.3(5) . . ?
C15 C14 C12 109.8(5) . . ?
C15 C14 C16 110.2(5) . . ?
C15 C14 C17 107.2(5) . . ?
C16 C14 C17 108.1(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 C19 110.6(5) . . ?
C10 C18 C20 108.9(5) . . ?
C10 C18 C21 111.7(5) . . ?
C19 C18 C20 110.4(5) . . ?
C19 C18 C21 107.8(5) . . ?
C20 C18 C21 107.3(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 118.1(5) . . ?
C27 C22 N2 119.2(5) . . ?
C27 C22 C23 122.7(5) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.1(5) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C25 116.8(5) . . ?
C23 C24 C28 122.2(5) . . ?
C25 C24 C28 121.0(5) . . ?
C24 C25 H25 117.5 . . ?
C26 C25 C24 125.0(5) . . ?
C26 C25 H25 117.5 . . ?
C25 C26 C32 121.9(5) . . ?
C27 C26 C25 116.2(5) . . ?
C27 C26 C32 121.9(5) . . ?
C22 C27 O2 119.0(5) . . ?
C22 C27 C26 120.1(5) . . ?
C26 C27 O2 120.8(5) . . ?
C24 C28 C30 108.1(5) . . ?
C29 C28 C24 111.9(5) . . ?
C29 C28 C30 107.5(5) . . ?
C31 C28 C24 112.4(5) . . ?
C31 C28 C29 108.2(5) . . ?
C31 C28 C30 108.6(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 C33 108.2(5) . . ?
C26 C32 C34 112.4(5) . . ?
C34 C32 C33 109.3(6) . . ?
C35 C32 C26 111.5(5) . . ?
C35 C32 C33 109.5(5) . . ?
C35 C32 C34 105.9(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
Cl1 P1 O1 C9 58.3(4) . . . . ?
Cl1 P1 C1 N1 -85.0(4) . . . . ?
Cl1 P1 C1 N2 104.1(5) . . . . ?
P1 O1 C9 C8 30.7(7) . . . . ?
P1 O1 C9 C10 -150.8(4) . . . . ?
O1 P1 C1 N1 14.9(5) . . . . ?
O1 P1 C1 N2 -155.9(5) . . . . ?
O1 C9 C10 C11 179.9(4) . . . . ?
O1 C9 C10 C18 -0.8(8) . . . . ?
N1 C2 C3 C4 179.5(5) . . . . ?
N1 C2 C7 N2 -0.4(6) . . . . ?
N1 C2 C7 C6 -178.2(5) . . . . ?
N1 C8 C9 O1 3.2(7) . . . . ?
N1 C8 C9 C10 -175.2(5) . . . . ?
N1 C8 C13 C12 176.1(5) . . . . ?
N2 C22 C23 C24 -176.2(5) . . . . ?
N2 C22 C27 O2 -2.7(7) . . . . ?
N2 C22 C27 C26 173.5(5) . . . . ?
C1 P1 O1 C9 -35.5(5) . . . . ?
C1 N1 C2 C3 173.9(6) . . . . ?
C1 N1 C2 C7 -0.7(6) . . . . ?
C1 N1 C8 C9 -22.3(7) . . . . ?
C1 N1 C8 C13 157.2(5) . . . . ?
C1 N2 C7 C2 1.4(6) . . . . ?
C1 N2 C7 C6 179.0(6) . . . . ?
C1 N2 C22 C23 -70.7(7) . . . . ?
C1 N2 C22 C27 112.1(6) . . . . ?
C2 N1 C1 P1 -170.7(4) . . . . ?
C2 N1 C1 N2 1.6(6) . . . . ?
C2 N1 C8 C9 159.0(5) . . . . ?
C2 N1 C8 C13 -21.5(8) . . . . ?
C2 C3 C4 C5 2.8(8) . . . . ?
C3 C2 C7 N2 -175.7(5) . . . . ?
C3 C2 C7 C6 6.5(9) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C4 C5 C6 C7 -1.6(8) . . . . ?
C5 C6 C7 N2 -179.4(5) . . . . ?
C5 C6 C7 C2 -2.2(8) . . . . ?
C7 N2 C1 P1 170.0(4) . . . . ?
C7 N2 C1 N1 -1.9(6) . . . . ?
C7 N2 C22 C23 111.8(6) . . . . ?
C7 N2 C22 C27 -65.4(7) . . . . ?
C7 C2 C3 C4 -6.5(8) . . . . ?
C8 N1 C1 P1 10.3(7) . . . . ?
C8 N1 C1 N2 -177.4(5) . . . . ?
C8 N1 C2 C3 -7.2(9) . . . . ?
C8 N1 C2 C7 178.2(5) . . . . ?
C8 C9 C10 C11 -1.6(8) . . . . ?
C8 C9 C10 C18 177.7(5) . . . . ?
C9 C8 C13 C12 -4.4(8) . . . . ?
C9 C10 C11 C12 -3.0(8) . . . . ?
C9 C10 C18 C19 -56.7(8) . . . . ?
C9 C10 C18 C20 64.8(7) . . . . ?
C9 C10 C18 C21 -176.9(5) . . . . ?
C10 C11 C12 C13 3.9(8) . . . . ?
C10 C11 C12 C14 -176.3(5) . . . . ?
C11 C10 C18 C19 122.5(6) . . . . ?
C11 C10 C18 C20 -115.9(6) . . . . ?
C11 C10 C18 C21 2.4(8) . . . . ?
C11 C12 C13 C8 0.0(8) . . . . ?
C11 C12 C14 C15 53.0(7) . . . . ?
C11 C12 C14 C16 -68.6(6) . . . . ?
C11 C12 C14 C17 171.6(5) . . . . ?
C13 C8 C9 O1 -176.3(5) . . . . ?
C13 C8 C9 C10 5.2(8) . . . . ?
C13 C12 C14 C15 -127.2(6) . . . . ?
C13 C12 C14 C16 111.3(6) . . . . ?
C13 C12 C14 C17 -8.6(8) . . . . ?
C14 C12 C13 C8 -179.9(5) . . . . ?
C18 C10 C11 C12 177.7(5) . . . . ?
C22 N2 C1 P1 -7.8(8) . . . . ?
C22 N2 C1 N1 -179.7(5) . . . . ?
C22 N2 C7 C2 179.3(5) . . . . ?
C22 N2 C7 C6 -3.2(9) . . . . ?
C22 C23 C24 C25 1.5(8) . . . . ?
C22 C23 C24 C28 -180.0(5) . . . . ?
C23 C22 C27 O2 -179.9(5) . . . . ?
C23 C22 C27 C26 -3.6(8) . . . . ?
C23 C24 C25 C26 -1.5(8) . . . . ?
C23 C24 C28 C29 -133.8(6) . . . . ?
C23 C24 C28 C30 108.0(6) . . . . ?
C23 C24 C28 C31 -11.8(7) . . . . ?
C24 C25 C26 C27 -0.9(8) . . . . ?
C24 C25 C26 C32 179.4(5) . . . . ?
C25 C24 C28 C29 44.7(7) . . . . ?
C25 C24 C28 C30 -73.5(6) . . . . ?
C25 C24 C28 C31 166.7(5) . . . . ?
C25 C26 C27 O2 179.6(5) . . . . ?
C25 C26 C27 C22 3.4(8) . . . . ?
C25 C26 C32 C33 -118.7(6) . . . . ?
C25 C26 C32 C34 2.1(8) . . . . ?
C25 C26 C32 C35 120.8(6) . . . . ?
C27 C22 C23 C24 1.0(8) . . . . ?
C27 C26 C32 C33 61.7(7) . . . . ?
C27 C26 C32 C34 -177.5(6) . . . . ?
C27 C26 C32 C35 -58.8(8) . . . . ?
C28 C24 C25 C26 179.9(5) . . . . ?
C32 C26 C27 O2 -0.8(8) . . . . ?
C32 C26 C27 C22 -177.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.98(10)
2 0.02(10)

# start Validation Reply Form
_vrf_PLAT431_rom95_sq_pl_sq      
;
PROBLEM: Short Inter HL..A Contact  Cl2      ..P1       .       2.85 Ang.  
RESPONSE: This interatomic distance is acceptable based on the distribution
of similar interatomic contacts, which was derived from the Cambridge Structural
Database.
;
####################################################################### 
# 
# 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_rom99_sq
_database_code_depnum_ccdc_archive 'CCDC 2097396'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2021-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C31 H44.041 Cl N2 O2 P, 2(Cl), C31 H45 Cl N2 O2 P'
_chemical_formula_sum            'C62 H89.04 Cl4 N4 O4 P2'
_chemical_formula_weight         1158.15
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   29.60(3)
_cell_length_b                   13.975(13)
_cell_length_c                   34.50(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14271(23)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    86904
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.740
_cell_measurement_theta_min      1.180
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4952
_exptl_crystal_size_max          0.604
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.172
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            86904
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.740
_diffrn_reflns_theta_min         1.180
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImuS micro focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9117
_reflns_number_total             13545
_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_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         13545
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.2004
_refine_ls_R_factor_gt           0.1522
_refine_ls_restrained_S_all      1.127
_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)+(0.1339P)²+119.1185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3568
_refine_ls_wR_factor_ref         0.3882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.003 and sigma for terminal
atoms of 0.006
Uanis(N1A) \\sim Ueq, Uanis(N1B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C3A) \\sim Ueq, Uanis(C3B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C4A) \\sim Ueq, Uanis(C4B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C5A) \\sim Ueq, Uanis(C5B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(O1A) \\sim Ueq, Uanis(O1B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C6A) \\sim Ueq, Uanis(C6B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C26A) \\sim Ueq, Uanis(C26B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(Cl1B) \\sim Ueq, Uanis(Cl1A) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C2A) \\sim Ueq, Uanis(C2B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C27A) \\sim Ueq, Uanis(C27B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(P1A) \\sim Ueq, Uanis(P1B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(O1B) \\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C28A) \\sim Ueq, Uanis(C28B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C7A) \\sim Ueq, Uanis(C7B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C15B) \\sim Ueq, Uanis(C15A) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C29A) \\sim Ueq, Uanis(C29B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C8A) \\sim Ueq, Uanis(C8B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C13A) \\sim Ueq, Uanis(C13B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C16B) \\sim Ueq, Uanis(C16A) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C14A) \\sim Ueq, Uanis(C14B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C36B) \\sim Ueq, Uanis(C36A) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C34A) \\sim Ueq, Uanis(C34B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C35A) \\sim Ueq, Uanis(C35B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C37A) \\sim Ueq, Uanis(C37B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C5A) = Uanis(C5B) = Uanis(C4B) = Uanis(C6B) = Uanis(C6A)
Uanis(C3A) = Uanis(C3B)
Uanis(C28B) = Uanis(C27B) = Uanis(C27A) = Uanis(C29A) = Uanis(C29B) =
Uanis(C28A)
Uanis(N2) = Uanis(N4)
Uanis(O2) = Uanis(O4)
3. Others
 Sof(Cl1B)=Sof(P1B)=Sof(O1B)=Sof(N1B)=Sof(C1B)=Sof(C2B)=Sof(C7B)=Sof(H7B)=
 Sof(C8B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(C15B)=Sof(H15A)=Sof(H15B)=Sof(C16B)=
 Sof(C29B)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C28B)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C26B)=Sof(C27B)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C34B)=
 Sof(C35B)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C37B)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(N1A)=Sof(O1A)=Sof(C1A)=Sof(C14A)=Sof(C2A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=
 Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C13A)=Sof(H13A)=Sof(P1A)=Sof(Cl1A)=
 Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C34A)=Sof(C35A)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C15A)=Sof(H15C)=
 Sof(H15D)=Sof(C26A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=FVAR(1)
 Sof(C3B)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=
 Sof(H6BC)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=1-FVAR(2)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C3A)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C15B(H15A,H15B), C46(H46A,H46B), C47(H47A,H47B), C16A(H16A,H16B), C15A(H15C,
 H15D)
4.b Aromatic/amide H refined with riding coordinates:
 C7B(H7B), C13B(H13B), C7A(H7A), C38(H38), C44(H44), C49(H49), C55(H55),
 C62(H62), C13A(H13A), C30(H30), C24(H24), C17(H17)
4.c Idealised Me refined as rotating group:
 C5B(H5BA,H5BB,H5BC), C6B(H6BA,H6BB,H6BC), C4A(H4AA,H4AB,H4AC), C29B(H29A,H29B,
 H29C), C28B(H28A,H28B,H28C), C27B(H27A,H27B,H27C), C35B(H35A,H35B,H35C),
 C36A(H36A,H36B,H36C), C37B(H37A,H37B,H37C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C37A(H37D,H37E,H37F), C36B(H36D,H36E,H36F), C35A(H35D,H35E,H35F), C27A(H27D,
 H27E,H27F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C6A(H6AA,H6AB,H6AC), C4B(H4BA,H4BB,H4BC), C5A(H5AA,
 H5AB,H5AC)
;
_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
Cl1B Cl 0.6372(3) 0.5162(4) 0.4426(2) 0.0581(17) Uani 0.479(8) 1 d . U P A 2
P1B P 0.6763(2) 0.4230(4) 0.48141(15) 0.0344(13) Uani 0.479(8) 1 d . U P A 2
O1B O 0.6348(4) 0.3859(8) 0.5087(3) 0.034(3) Uani 0.479(8) 1 d . U P A 2
N1B N 0.6746(4) 0.3206(8) 0.4561(3) 0.016(3) Uani 0.479(8) 1 d . U P A 2
C1B C 0.6126(6) 0.3049(12) 0.4944(5) 0.029(4) Uani 0.479(8) 1 d . U P A 2
C2B C 0.5733(6) 0.2672(13) 0.5088(5) 0.037(4) Uani 0.479(8) 1 d . U P A 2
C3B C 0.5498(8) 0.3074(16) 0.5442(6) 0.068(4) Uani 0.583(15) 1 d . U P A 2
C5B C 0.5090(8) 0.2537(19) 0.5542(7) 0.087(3) Uani 0.583(15) 1 d . U P A 2
H5BA H 0.4877 0.2562 0.5324 0.130 Uiso 0.583(15) 1 calc R U P A 2
H5BB H 0.4950 0.2820 0.5772 0.130 Uiso 0.583(15) 1 calc R U P A 2
H5BC H 0.5170 0.1870 0.5595 0.130 Uiso 0.583(15) 1 calc R U P A 2
C6B C 0.5366(8) 0.4005(16) 0.5351(7) 0.087(3) Uani 0.583(15) 1 d . U P A 2
H6BA H 0.5632 0.4379 0.5275 0.130 Uiso 0.583(15) 1 calc R U P A 2
H6BB H 0.5223 0.4301 0.5577 0.130 Uiso 0.583(15) 1 calc R U P A 2
H6BC H 0.5150 0.3990 0.5135 0.130 Uiso 0.583(15) 1 calc R U P A 2
C7B C 0.5581(6) 0.1845(12) 0.4894(5) 0.026(4) Uani 0.479(8) 1 d . U P A 2
H7B H 0.5322 0.1525 0.4993 0.032 Uiso 0.479(8) 1 calc R U P A 2
C8B C 0.5794(6) 0.1462(11) 0.4554(4) 0.018(3) Uani 0.479(8) 1 d . U P A 2
C13B C 0.6173(6) 0.1898(11) 0.4419(5) 0.021(4) Uani 0.479(8) 1 d . U P A 2
H13B H 0.6316 0.1685 0.4188 0.025 Uiso 0.479(8) 1 calc R U P A 2
C14B C 0.6344(6) 0.2665(12) 0.4628(5) 0.026(4) Uani 0.479(8) 1 d . U P A 2
C15B C 0.6993(5) 0.3127(10) 0.4197(4) 0.014(3) Uani 0.479(8) 1 d . U P A 2
H15A H 0.7195 0.3689 0.4175 0.017 Uiso 0.479(8) 1 calc R U P A 2
H15B H 0.6772 0.3167 0.3982 0.017 Uiso 0.479(8) 1 calc R U P A 2
C16B C 0.7267(7) 0.2263(15) 0.4138(6) 0.027(5) Uani 0.479(8) 1 d . U P A 2
C4A C 0.5982(14) 0.261(3) 0.5844(11) 0.101(11) Uani 0.417(15) 1 d . U P A 1
H4AA H 0.6071 0.1938 0.5835 0.152 Uiso 0.417(15) 1 calc R U P A 1
H4AB H 0.5840 0.2752 0.6094 0.152 Uiso 0.417(15) 1 calc R U P A 1
H4AC H 0.6251 0.3016 0.5812 0.152 Uiso 0.417(15) 1 calc R U P A 1
C29B C 0.6645(8) 0.0678(19) 0.5460(8) 0.060(2) Uani 0.479(8) 1 d . U P A 2
H29A H 0.6528 0.1258 0.5336 0.091 Uiso 0.479(8) 1 calc R U P A 2
H29B H 0.6422 0.0433 0.5644 0.091 Uiso 0.479(8) 1 calc R U P A 2
H29C H 0.6706 0.0192 0.5262 0.091 Uiso 0.479(8) 1 calc R U P A 2
C28B C 0.6998(8) 0.1595(16) 0.5994(6) 0.060(2) Uani 0.479(8) 1 d . U P A 2
H28A H 0.7281 0.1712 0.6134 0.091 Uiso 0.479(8) 1 calc R U P A 2
H28B H 0.6774 0.1325 0.6172 0.091 Uiso 0.479(8) 1 calc R U P A 2
H28C H 0.6884 0.2198 0.5888 0.091 Uiso 0.479(8) 1 calc R U P A 2
C26B C 0.7081(8) 0.0913(17) 0.5675(6) 0.058(5) Uani 0.479(8) 1 d . U P A 2
C27B C 0.7235(7) 0.0050(16) 0.5877(6) 0.060(2) Uani 0.479(8) 1 d . U P A 2
H27A H 0.7438 -0.0314 0.5708 0.091 Uiso 0.479(8) 1 calc R U P A 2
H27B H 0.6974 -0.0347 0.5945 0.091 Uiso 0.479(8) 1 calc R U P A 2
H27C H 0.7396 0.0233 0.6114 0.091 Uiso 0.479(8) 1 calc R U P A 2
N1A N 0.6928(6) 0.3079(11) 0.4590(5) 0.045(4) Uani 0.521(8) 1 d . U P A 1
O1A O 0.6553(5) 0.3658(10) 0.5172(4) 0.059(4) Uani 0.521(8) 1 d . U P A 1
C1A C 0.6294(8) 0.2884(16) 0.5019(6) 0.059(6) Uani 0.521(8) 1 d . U P A 1
C14A C 0.6513(8) 0.2589(17) 0.4672(7) 0.059(6) Uani 0.521(8) 1 d . U P A 1
C2A C 0.5907(8) 0.2493(16) 0.5159(6) 0.059(6) Uani 0.521(8) 1 d . U P A 1
C7A C 0.5752(8) 0.1736(16) 0.4943(6) 0.058(6) Uani 0.521(8) 1 d . U P A 1
H7A H 0.5491 0.1414 0.5035 0.070 Uiso 0.521(8) 1 calc R U P A 1
C8A C 0.5941(8) 0.1404(17) 0.4607(7) 0.053(6) Uani 0.521(8) 1 d . U P A 1
Cl2 Cl 0.79662(8) 0.47668(13) 0.43163(5) 0.0470(6) Uani 1 1 d . . . . .
Cl3 Cl 0.64793(9) 0.25501(16) 0.31796(8) 0.0620(7) Uani 1 1 d . . . . .
P2 P 0.69009(7) 0.34880(14) 0.28309(7) 0.0410(5) Uani 1 1 d . . . . .
O3 O 0.65361(18) 0.3888(4) 0.25138(15) 0.0400(13) Uani 1 1 d . U . . .
O4 O 0.84074(19) 0.5095(4) 0.29962(18) 0.0461(10) Uani 1 1 d . U . . .
N3 N 0.68620(18) 0.4498(4) 0.30929(17) 0.0264(12) Uani 1 1 d . . . . .
N4 N 0.7750(2) 0.5427(4) 0.32251(19) 0.0383(11) Uani 1 1 d . . . . .
C32 C 0.6295(2) 0.4675(5) 0.2652(2) 0.0343(17) Uani 1 1 d . . . . .
C33 C 0.5920(2) 0.5091(6) 0.2472(2) 0.0398(19) Uani 1 1 d . . . . .
C34B C 0.5732(8) 0.4581(18) 0.2135(7) 0.044(6) Uani 0.479(8) 1 d . U P A 2
C35B C 0.6077(10) 0.465(2) 0.1813(8) 0.058(7) Uani 0.479(8) 1 d . U P A 2
H35A H 0.5966 0.4306 0.1584 0.087 Uiso 0.479(8) 1 calc R U P A 2
H35B H 0.6362 0.4360 0.1899 0.087 Uiso 0.479(8) 1 calc R U P A 2
H35C H 0.6128 0.5322 0.1747 0.087 Uiso 0.479(8) 1 calc R U P A 2
C36A C 0.5580(11) 0.379(2) 0.2065(9) 0.086(9) Uani 0.521(8) 1 d . U P A 1
H36A H 0.5408 0.3677 0.2303 0.130 Uiso 0.521(8) 1 calc R U P A 1
H36B H 0.5846 0.3368 0.2062 0.130 Uiso 0.521(8) 1 calc R U P A 1
H36C H 0.5389 0.3644 0.1840 0.130 Uiso 0.521(8) 1 calc R U P A 1
C37B C 0.5262(8) 0.5060(18) 0.2022(7) 0.059(6) Uani 0.479(8) 1 d . U P A 2
H37A H 0.5051 0.5001 0.2239 0.089 Uiso 0.479(8) 1 calc R U P A 2
H37B H 0.5136 0.4736 0.1794 0.089 Uiso 0.479(8) 1 calc R U P A 2
H37C H 0.5309 0.5739 0.1962 0.089 Uiso 0.479(8) 1 calc R U P A 2
C38 C 0.5733(2) 0.5866(6) 0.2674(2) 0.0426(19) Uani 1 1 d . . . . .
H38 H 0.5477 0.6173 0.2565 0.051 Uiso 1 1 calc R U . . .
C39 C 0.5900(2) 0.6213(5) 0.3024(2) 0.0330(16) Uani 1 1 d . . . . .
C40 C 0.5666(2) 0.7062(5) 0.3231(2) 0.0371(18) Uani 1 1 d . . . . .
C41 C 0.5861(3) 0.7255(6) 0.3635(2) 0.044(2) Uani 1 1 d . . . . .
H41A H 0.5697 0.7786 0.3756 0.065 Uiso 1 1 calc R U . . .
H41B H 0.6181 0.7422 0.3612 0.065 Uiso 1 1 calc R U . . .
H41C H 0.5829 0.6680 0.3795 0.065 Uiso 1 1 calc R U . . .
C42 C 0.5152(3) 0.6844(7) 0.3267(3) 0.054(2) Uani 1 1 d . . . . .
H42A H 0.5021 0.6786 0.3007 0.081 Uiso 1 1 calc R U . . .
H42B H 0.5003 0.7365 0.3407 0.081 Uiso 1 1 calc R U . . .
H42C H 0.5110 0.6242 0.3408 0.081 Uiso 1 1 calc R U . . .
C43 C 0.5736(3) 0.7966(6) 0.2984(3) 0.0439(19) Uani 1 1 d . . . . .
H43A H 0.6060 0.8105 0.2964 0.066 Uiso 1 1 calc R U . . .
H43B H 0.5582 0.8508 0.3107 0.066 Uiso 1 1 calc R U . . .
H43C H 0.5611 0.7862 0.2725 0.066 Uiso 1 1 calc R U . . .
C44 C 0.6281(2) 0.5791(5) 0.3185(2) 0.0268(15) Uani 1 1 d . . . . .
H44 H 0.6406 0.6016 0.3422 0.032 Uiso 1 1 calc R U . . .
C45 C 0.6474(2) 0.5031(5) 0.2988(2) 0.0260(15) Uani 1 1 d . . . . .
C46 C 0.7074(3) 0.4597(5) 0.3468(2) 0.0340(17) Uani 1 1 d . . . . .
H46A H 0.7258 0.4019 0.3520 0.041 Uiso 1 1 calc R U . . .
H46B H 0.6836 0.4634 0.3669 0.041 Uiso 1 1 calc R U . . .
C47 C 0.7371(3) 0.5466(5) 0.34985(19) 0.0321(16) Uani 1 1 d . . . . .
H47A H 0.7189 0.6046 0.3446 0.038 Uiso 1 1 calc R U . . .
H47B H 0.7491 0.5514 0.3766 0.038 Uiso 1 1 calc R U . . .
C48 C 0.7751(2) 0.5789(4) 0.2847(2) 0.0265(15) Uani 1 1 d . . . . .
C49 C 0.7425(2) 0.6279(5) 0.26356(18) 0.0251(14) Uani 1 1 d . . . . .
H49 H 0.7134 0.6408 0.2739 0.030 Uiso 1 1 calc R U . . .
C50 C 0.7546(2) 0.6569(5) 0.2269(2) 0.0299(15) Uani 1 1 d . . . . .
C51 C 0.7216(3) 0.7136(6) 0.2020(2) 0.0387(18) Uani 1 1 d . . . . .
C52 C 0.6740(3) 0.7167(6) 0.2201(2) 0.0420(19) Uani 1 1 d . . . . .
H52A H 0.6629 0.6513 0.2239 0.063 Uiso 1 1 calc R U . . .
H52B H 0.6534 0.7513 0.2028 0.063 Uiso 1 1 calc R U . . .
H52C H 0.6753 0.7496 0.2452 0.063 Uiso 1 1 calc R U . . .
C53 C 0.7174(4) 0.6637(9) 0.1625(2) 0.071(3) Uani 1 1 d . . . . .
H53A H 0.7461 0.6690 0.1485 0.106 Uiso 1 1 calc R U . . .
H53B H 0.6934 0.6942 0.1474 0.106 Uiso 1 1 calc R U . . .
H53C H 0.7101 0.5960 0.1665 0.106 Uiso 1 1 calc R U . . .
C54 C 0.7385(3) 0.8167(6) 0.1971(2) 0.052(2) Uani 1 1 d . . . . .
H54A H 0.7385 0.8488 0.2224 0.078 Uiso 1 1 calc R U . . .
H54B H 0.7186 0.8511 0.1793 0.078 Uiso 1 1 calc R U . . .
H54C H 0.7693 0.8159 0.1867 0.078 Uiso 1 1 calc R U . . .
C55 C 0.7985(3) 0.6353(5) 0.2137(2) 0.0401(18) Uani 1 1 d . . . . .
H55 H 0.8064 0.6573 0.1885 0.048 Uiso 1 1 calc R U . . .
C56 C 0.8312(3) 0.5849(5) 0.2339(3) 0.042(2) Uani 1 1 d . . . . .
C57 C 0.8784(3) 0.5610(6) 0.2178(3) 0.055(2) Uani 1 1 d . . . . .
C58 C 0.8808(4) 0.4503(8) 0.2133(4) 0.085(4) Uani 1 1 d . . . . .
H58A H 0.8676 0.4198 0.2363 0.127 Uiso 1 1 calc R U . . .
H58B H 0.9124 0.4305 0.2106 0.127 Uiso 1 1 calc R U . . .
H58C H 0.8638 0.4308 0.1902 0.127 Uiso 1 1 calc R U . . .
C59 C 0.8873(3) 0.6064(9) 0.1800(4) 0.079(3) Uani 1 1 d . . . . .
H59A H 0.8639 0.5870 0.1614 0.118 Uiso 1 1 calc R U . . .
H59B H 0.9170 0.5862 0.1704 0.118 Uiso 1 1 calc R U . . .
H59C H 0.8868 0.6761 0.1829 0.118 Uiso 1 1 calc R U . . .
C60 C 0.9151(3) 0.5933(8) 0.2479(3) 0.069(3) Uani 1 1 d . . . . .
H60A H 0.9117 0.6618 0.2532 0.104 Uiso 1 1 calc R U . . .
H60B H 0.9453 0.5811 0.2372 0.104 Uiso 1 1 calc R U . . .
H60C H 0.9114 0.5571 0.2720 0.104 Uiso 1 1 calc R U . . .
C61 C 0.8168(2) 0.5569(5) 0.2695(2) 0.0357(18) Uani 1 1 d . . . . .
C62 C 0.8143(2) 0.5029(5) 0.3297(2) 0.0341(17) Uani 1 1 d . . . . .
H62 H 0.8224 0.4735 0.3536 0.041 Uiso 1 1 calc R U . . .
Cl4 Cl 0.79573(5) 0.29276(11) 0.33386(5) 0.0274(4) Uani 1 1 d . . . . .
C13A C 0.6319(7) 0.1826(14) 0.4472(6) 0.041(5) Uani 0.521(8) 1 d . U P A 1
H13A H 0.6455 0.1601 0.4239 0.049 Uiso 0.521(8) 1 calc R U P A 1
P1A P 0.6964(3) 0.4058(5) 0.4882(2) 0.071(2) Uani 0.521(8) 1 d . U P A 1
Cl1A Cl 0.6598(4) 0.5090(6) 0.4527(3) 0.096(3) Uani 0.521(8) 1 d . U P A 1
C25 C 0.7511(4) 0.1189(8) 0.5402(3) 0.070(3) Uani 1 1 d . U . . .
C30 C 0.7399(4) 0.1451(7) 0.5021(3) 0.059(2) Uani 1 1 d . U . . .
H30 H 0.7114 0.1299 0.4911 0.071 Uiso 1 1 calc R U . . .
C24 C 0.7945(4) 0.1370(8) 0.5540(3) 0.073(3) Uani 1 1 d . U . . .
H24 H 0.8020 0.1145 0.5792 0.087 Uiso 1 1 calc R U . . .
C19 C 0.8285(4) 0.1873(7) 0.5328(4) 0.069(3) Uani 1 1 d . . . . .
C37A C 0.5350(8) 0.5416(18) 0.1905(7) 0.063(6) Uani 0.521(8) 1 d . U P A 1
H37D H 0.5193 0.5077 0.1696 0.094 Uiso 0.521(8) 1 calc R U P A 1
H37E H 0.5467 0.6026 0.1807 0.094 Uiso 0.521(8) 1 calc R U P A 1
H37F H 0.5138 0.5538 0.2118 0.094 Uiso 0.521(8) 1 calc R U P A 1
C34A C 0.5731(7) 0.4821(16) 0.2048(6) 0.042(5) Uani 0.521(8) 1 d . U P A 1
C36B C 0.5617(10) 0.3543(19) 0.2190(8) 0.065(7) Uani 0.479(8) 1 d . U P A 2
H36D H 0.5873 0.3214 0.2311 0.098 Uiso 0.479(8) 1 calc R U P A 2
H36E H 0.5553 0.3251 0.1938 0.098 Uiso 0.479(8) 1 calc R U P A 2
H36F H 0.5351 0.3486 0.2357 0.098 Uiso 0.479(8) 1 calc R U P A 2
C35A C 0.6102(8) 0.4971(17) 0.1743(7) 0.050(5) Uani 0.521(8) 1 d . U P A 1
H35D H 0.6192 0.5646 0.1740 0.075 Uiso 0.521(8) 1 calc R U P A 1
H35E H 0.5986 0.4792 0.1487 0.075 Uiso 0.521(8) 1 calc R U P A 1
H35F H 0.6364 0.4572 0.1807 0.075 Uiso 0.521(8) 1 calc R U P A 1
C18 C 0.8141(3) 0.2116(7) 0.4958(3) 0.056(2) Uani 1 1 d . U . . .
C31 C 0.7722(3) 0.1934(7) 0.4815(3) 0.052(2) Uani 1 1 d . U . . .
N2 N 0.7714(2) 0.2272(4) 0.44237(19) 0.0383(11) Uani 1 1 d . . . . .
O2 O 0.83863(19) 0.2593(4) 0.46550(18) 0.0461(10) Uani 1 1 d . . . . .
C16A C 0.7388(7) 0.2222(15) 0.4180(6) 0.034(5) Uani 0.521(8) 1 d . U P A 1
H16A H 0.7195 0.1660 0.4236 0.041 Uiso 0.521(8) 1 calc R U P A 1
H16B H 0.7507 0.2160 0.3913 0.041 Uiso 0.521(8) 1 calc R U P A 1
C15A C 0.7147(8) 0.3039(17) 0.4216(6) 0.053(6) Uani 0.521(8) 1 d . U P A 1
H15C H 0.6916 0.3070 0.4008 0.063 Uiso 0.521(8) 1 calc R U P A 1
H15D H 0.7350 0.3597 0.4186 0.063 Uiso 0.521(8) 1 calc R U P A 1
C26A C 0.7229(5) 0.0484(12) 0.5630(4) 0.034(3) Uani 0.521(8) 1 d . U P A 1
C27A C 0.7397(7) -0.0541(14) 0.5668(6) 0.060(2) Uani 0.521(8) 1 d . U P A 1
H27D H 0.7419 -0.0831 0.5410 0.091 Uiso 0.521(8) 1 calc R U P A 1
H27E H 0.7184 -0.0910 0.5827 0.091 Uiso 0.521(8) 1 calc R U P A 1
H27F H 0.7695 -0.0543 0.5791 0.091 Uiso 0.521(8) 1 calc R U P A 1
C28A C 0.7180(7) 0.0881(15) 0.6044(5) 0.060(2) Uani 0.521(8) 1 d . U P A 1
H28D H 0.7459 0.0762 0.6189 0.091 Uiso 0.521(8) 1 calc R U P A 1
H28E H 0.6927 0.0564 0.6174 0.091 Uiso 0.521(8) 1 calc R U P A 1
H28F H 0.7123 0.1572 0.6032 0.091 Uiso 0.521(8) 1 calc R U P A 1
C29A C 0.6777(7) 0.0452(17) 0.5443(7) 0.060(2) Uani 0.521(8) 1 d . U P A 1
H29D H 0.6661 0.1104 0.5412 0.091 Uiso 0.521(8) 1 calc R U P A 1
H29E H 0.6569 0.0081 0.5605 0.091 Uiso 0.521(8) 1 calc R U P A 1
H29F H 0.6803 0.0148 0.5188 0.091 Uiso 0.521(8) 1 calc R U P A 1
C17 C 0.8120(3) 0.2649(6) 0.4360(3) 0.053(2) Uani 1 1 d . . . . .
H17 H 0.8206 0.2932 0.4121 0.063 Uiso 1 1 calc R U . . .
C9 C 0.5633(4) 0.0595(6) 0.4370(3) 0.057(3) Uani 1 1 d . . . . .
C10 C 0.5838(4) 0.0431(7) 0.3970(3) 0.063(3) Uani 1 1 d . . . . .
H10A H 0.5799 0.1008 0.3812 0.094 Uiso 1 1 calc R U . . .
H10B H 0.5687 -0.0110 0.3844 0.094 Uiso 1 1 calc R U . . .
H10C H 0.6161 0.0291 0.3997 0.094 Uiso 1 1 calc R U . . .
C11 C 0.5735(4) -0.0310(6) 0.4614(3) 0.064(3) Uani 1 1 d . . . . .
H11A H 0.6062 -0.0412 0.4625 0.096 Uiso 1 1 calc R U . . .
H11B H 0.5590 -0.0867 0.4494 0.096 Uiso 1 1 calc R U . . .
H11C H 0.5617 -0.0223 0.4877 0.096 Uiso 1 1 calc R U . . .
C12 C 0.5124(4) 0.0738(8) 0.4325(3) 0.074(3) Uani 1 1 d . . . . .
H12A H 0.4985 0.0798 0.4582 0.111 Uiso 1 1 calc R U . . .
H12B H 0.4994 0.0186 0.4190 0.111 Uiso 1 1 calc R U . . .
H12C H 0.5066 0.1321 0.4175 0.111 Uiso 1 1 calc R U . . .
C20 C 0.8743(4) 0.2046(7) 0.5493(4) 0.071(3) Uani 1 1 d . . . . .
C21 C 0.9100(5) 0.1686(11) 0.5202(5) 0.116(5) Uani 1 1 d . . . . .
H21A H 0.9095 0.2089 0.4970 0.174 Uiso 1 1 calc R U . . .
H21B H 0.9032 0.1023 0.5130 0.174 Uiso 1 1 calc R U . . .
H21C H 0.9400 0.1716 0.5322 0.174 Uiso 1 1 calc R U . . .
C22 C 0.8806(4) 0.3130(8) 0.5565(4) 0.088(4) Uani 1 1 d . . . . .
H22A H 0.9102 0.3243 0.5685 0.132 Uiso 1 1 calc R U . . .
H22B H 0.8567 0.3361 0.5739 0.132 Uiso 1 1 calc R U . . .
H22C H 0.8789 0.3474 0.5318 0.132 Uiso 1 1 calc R U . . .
C23 C 0.8821(5) 0.1571(11) 0.5887(5) 0.110(5) Uani 1 1 d . . . . .
H23A H 0.8765 0.0882 0.5866 0.164 Uiso 1 1 calc R U . . .
H23B H 0.8614 0.1848 0.6078 0.164 Uiso 1 1 calc R U . . .
H23C H 0.9133 0.1680 0.5970 0.164 Uiso 1 1 calc R U . . .
C6A C 0.5715(11) 0.383(2) 0.5605(9) 0.087(3) Uani 0.417(15) 1 d . U P A 1
H6AA H 0.6035 0.4006 0.5589 0.130 Uiso 0.417(15) 1 calc R U P A 1
H6AB H 0.5599 0.3986 0.5864 0.130 Uiso 0.417(15) 1 calc R U P A 1
H6AC H 0.5544 0.4192 0.5410 0.130 Uiso 0.417(15) 1 calc R U P A 1
C4B C 0.5824(8) 0.312(2) 0.5789(7) 0.087(3) Uani 0.583(15) 1 d . U P A 2
H4BA H 0.5947 0.2480 0.5840 0.130 Uiso 0.583(15) 1 calc R U P A 2
H4BB H 0.5662 0.3348 0.6019 0.130 Uiso 0.583(15) 1 calc R U P A 2
H4BC H 0.6072 0.3560 0.5729 0.130 Uiso 0.583(15) 1 calc R U P A 2
C5A C 0.5252(12) 0.228(3) 0.5655(10) 0.087(3) Uani 0.417(15) 1 d . U P A 1
H5AA H 0.5324 0.1601 0.5684 0.130 Uiso 0.417(15) 1 calc R U P A 1
H5AB H 0.5016 0.2358 0.5458 0.130 Uiso 0.417(15) 1 calc R U P A 1
H5AC H 0.5144 0.2535 0.5903 0.130 Uiso 0.417(15) 1 calc R U P A 1
C3A C 0.5664(11) 0.281(2) 0.5533(9) 0.068(4) Uani 0.417(15) 1 d . U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1B P1B 2.197(9) . ?
P1B O1B 1.632(12) . ?
P1B N1B 1.678(12) . ?
O1B C1B 1.399(19) . ?
N1B C14B 1.43(2) . ?
N1B C15B 1.457(18) . ?
C1B C2B 1.37(2) . ?
C1B C14B 1.38(2) . ?
C2B C3B 1.51(3) . ?
C2B C7B 1.41(2) . ?
C3B C5B 1.46(3) . ?
C3B C6B 1.39(3) . ?
C3B C4B 1.54(3) . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.43(2) . ?
C8B C13B 1.36(2) . ?
C8B C9 1.449(18) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.39(2) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.47(3) . ?
C16B N2 1.65(2) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4A C3A 1.45(5) . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C29B C26B 1.52(3) . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C28B C26B 1.48(3) . ?
C26B C27B 1.47(3) . ?
C26B C25 1.63(2) . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
N1A C14A 1.43(3) . ?
N1A P1A 1.702(17) . ?
N1A C15A 1.45(3) . ?
O1A C1A 1.43(2) . ?
O1A P1A 1.672(16) . ?
C1A C14A 1.42(3) . ?
C1A C2A 1.36(3) . ?
C14A C13A 1.39(3) . ?
C2A C7A 1.37(3) . ?
C2A C3A 1.54(4) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.37(3) . ?
C8A C13A 1.35(3) . ?
C8A C9 1.67(2) . ?
Cl3 P2 2.173(3) . ?
P2 O3 1.635(6) . ?
P2 N3 1.680(6) . ?
O3 C32 1.396(8) . ?
O4 C61 1.420(9) . ?
O4 C62 1.304(10) . ?
N3 C45 1.416(8) . ?
N3 C46 1.444(9) . ?
N4 C47 1.465(10) . ?
N4 C48 1.399(9) . ?
N4 C62 1.314(9) . ?
C32 C33 1.397(11) . ?
C32 C45 1.369(10) . ?
C33 C34B 1.47(2) . ?
C33 C38 1.401(11) . ?
C33 C34A 1.61(2) . ?
C34B C35B 1.51(4) . ?
C34B C37B 1.59(3) . ?
C34B C36B 1.50(4) . ?
C35B H35A 0.9800 . ?
C35B H35B 0.9800 . ?
C35B H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36A C34A 1.51(4) . ?
C37B H37A 0.9800 . ?
C37B H37B 0.9800 . ?
C37B H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.393(11) . ?
C39 C40 1.548(10) . ?
C39 C44 1.390(10) . ?
C40 C41 1.531(11) . ?
C40 C42 1.555(10) . ?
C40 C43 1.538(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.385(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.503(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.389(9) . ?
C48 C61 1.376(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(9) . ?
C50 C51 1.522(10) . ?
C50 C55 1.411(10) . ?
C51 C52 1.544(11) . ?
C51 C53 1.534(11) . ?
C51 C54 1.534(12) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.386(11) . ?
C56 C57 1.538(11) . ?
C56 C61 1.358(11) . ?
C57 C58 1.556(14) . ?
C57 C59 1.476(15) . ?
C57 C60 1.570(14) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 H62 0.9500 . ?
C13A H13A 0.9500 . ?
P1A Cl1A 2.180(12) . ?
C25 C30 1.403(14) . ?
C25 C24 1.393(15) . ?
C25 C26A 1.513(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.367(13) . ?
C24 H24 0.9500 . ?
C24 C19 1.429(15) . ?
C19 C18 1.388(15) . ?
C19 C20 1.489(16) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C37A C34A 1.49(3) . ?
C34A C35A 1.54(3) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C18 C31 1.359(13) . ?
C18 O2 1.438(11) . ?
C31 N2 1.432(11) . ?
N2 C16A 1.28(2) . ?
N2 C17 1.332(11) . ?
O2 C17 1.288(11) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C15A 1.35(3) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C26A C27A 1.52(3) . ?
C26A C28A 1.54(2) . ?
C26A C29A 1.49(3) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C17 H17 0.9500 . ?
C9 C10 1.523(12) . ?
C9 C11 1.549(13) . ?
C9 C12 1.529(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 C21 1.541(17) . ?
C20 C22 1.546(14) . ?
C20 C23 1.531(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6A C3A 1.45(4) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5A C3A 1.49(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1B P1B Cl1B 98.3(6) . . ?
O1B P1B N1B 90.4(6) . . ?
N1B P1B Cl1B 100.0(5) . . ?
C1B O1B P1B 114.0(9) . . ?
C14B N1B P1B 113.0(10) . . ?
C14B N1B C15B 121.2(12) . . ?
C15B N1B P1B 119.9(9) . . ?
C2B C1B O1B 125.6(15) . . ?
C2B C1B C14B 122.4(16) . . ?
C14B C1B O1B 112.0(14) . . ?
C1B C2B C3B 122.7(16) . . ?
C1B C2B C7B 114.5(16) . . ?
C7B C2B C3B 122.7(16) . . ?
C2B C3B C4B 110.6(18) . . ?
C5B C3B C2B 112.2(18) . . ?
C5B C3B C4B 111.0(19) . . ?
C6B C3B C2B 107.0(18) . . ?
C6B C3B C5B 108(2) . . ?
C6B C3B C4B 108(2) . . ?
C3B C5B H5BA 109.5 . . ?
C3B C5B H5BB 109.5 . . ?
C3B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C3B C6B H6BA 109.5 . . ?
C3B C6B H6BB 109.5 . . ?
C3B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C2B C7B H7B 118.2 . . ?
C2B C7B C8B 123.7(15) . . ?
C8B C7B H7B 118.2 . . ?
C7B C8B C9 121.8(13) . . ?
C13B C8B C7B 118.4(14) . . ?
C13B C8B C9 119.7(13) . . ?
C8B C13B H13B 121.0 . . ?
C8B C13B C14B 118.0(15) . . ?
C14B C13B H13B 121.0 . . ?
C1B C14B N1B 108.3(14) . . ?
C1B C14B C13B 122.8(15) . . ?
C13B C14B N1B 128.9(14) . . ?
N1B C15B H15A 108.0 . . ?
N1B C15B H15B 108.0 . . ?
N1B C15B C16B 117.2(13) . . ?
H15A C15B H15B 107.2 . . ?
C16B C15B H15A 108.0 . . ?
C16B C15B H15B 108.0 . . ?
C15B C16B N2 110.8(14) . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C26B C29B H29A 109.5 . . ?
C26B C29B H29B 109.5 . . ?
C26B C29B H29C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C26B C28B H28A 109.5 . . ?
C26B C28B H28B 109.5 . . ?
C26B C28B H28C 109.5 . . ?
C29B C26B C25 115.6(17) . . ?
C28B C26B C29B 111(2) . . ?
C28B C26B C25 114.1(17) . . ?
C27B C26B C29B 108.5(19) . . ?
C27B C26B C28B 103.1(18) . . ?
C27B C26B C25 103.1(18) . . ?
C26B C27B H27A 109.5 . . ?
C26B C27B H27B 109.5 . . ?
C26B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C14A N1A P1A 108.8(14) . . ?
C14A N1A C15A 122.7(17) . . ?
C15A N1A P1A 122.0(14) . . ?
C1A O1A P1A 115.0(12) . . ?
C14A C1A O1A 106.6(18) . . ?
C2A C1A O1A 128.9(19) . . ?
C2A C1A C14A 124(2) . . ?
C1A C14A N1A 115(2) . . ?
C13A C14A N1A 128(2) . . ?
C13A C14A C1A 117(2) . . ?
C1A C2A C7A 114(2) . . ?
C1A C2A C3A 125(2) . . ?
C7A C2A C3A 121(2) . . ?
C2A C7A H7A 117.1 . . ?
C8A C7A C2A 126(2) . . ?
C8A C7A H7A 117.1 . . ?
C7A C8A C9 115.0(18) . . ?
C13A C8A C7A 119(2) . . ?
C13A C8A C9 125.5(18) . . ?
O3 P2 Cl3 101.4(2) . . ?
O3 P2 N3 91.6(3) . . ?
N3 P2 Cl3 99.8(2) . . ?
C32 O3 P2 112.3(5) . . ?
C62 O4 C61 108.4(6) . . ?
C45 N3 P2 111.1(5) . . ?
C45 N3 C46 122.1(5) . . ?
C46 N3 P2 122.1(4) . . ?
C48 N4 C47 126.1(6) . . ?
C62 N4 C47 124.8(6) . . ?
C62 N4 C48 109.1(6) . . ?
O3 C32 C33 125.7(7) . . ?
C45 C32 O3 112.1(6) . . ?
C45 C32 C33 122.2(6) . . ?
C32 C33 C34B 116.7(11) . . ?
C32 C33 C38 114.4(7) . . ?
C32 C33 C34A 125.5(10) . . ?
C38 C33 C34B 128.1(11) . . ?
C38 C33 C34A 119.7(10) . . ?
C33 C34B C35B 107.0(18) . . ?
C33 C34B C37B 108.7(17) . . ?
C33 C34B C36B 117(2) . . ?
C35B C34B C37B 113(2) . . ?
C36B C34B C35B 108(2) . . ?
C36B C34B C37B 104(2) . . ?
C34B C35B H35A 109.5 . . ?
C34B C35B H35B 109.5 . . ?
C34B C35B H35C 109.5 . . ?
H35A C35B H35B 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
C34B C37B H37A 109.5 . . ?
C34B C37B H37B 109.5 . . ?
C34B C37B H37C 109.5 . . ?
H37A C37B H37B 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
C33 C38 H38 117.9 . . ?
C39 C38 C33 124.2(7) . . ?
C39 C38 H38 117.9 . . ?
C38 C39 C40 120.7(7) . . ?
C44 C39 C38 119.0(7) . . ?
C44 C39 C40 120.3(7) . . ?
C39 C40 C42 108.8(7) . . ?
C41 C40 C39 112.7(6) . . ?
C41 C40 C42 109.3(7) . . ?
C41 C40 C43 108.0(7) . . ?
C43 C40 C39 108.3(6) . . ?
C43 C40 C42 109.7(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44 121.2 . . ?
C45 C44 C39 117.7(7) . . ?
C45 C44 H44 121.2 . . ?
C32 C45 N3 109.9(6) . . ?
C32 C45 C44 122.4(6) . . ?
C44 C45 N3 127.7(6) . . ?
N3 C46 H46A 108.9 . . ?
N3 C46 H46B 108.9 . . ?
N3 C46 C47 113.3(6) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
N4 C47 C46 111.8(6) . . ?
N4 C47 H47A 109.2 . . ?
N4 C47 H47B 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C49 C48 N4 131.8(7) . . ?
C61 C48 N4 106.0(6) . . ?
C61 C48 C49 122.2(7) . . ?
C48 C49 H49 121.7 . . ?
C50 C49 C48 116.6(6) . . ?
C50 C49 H49 121.7 . . ?
C49 C50 C51 120.4(6) . . ?
C49 C50 C55 118.3(7) . . ?
C55 C50 C51 121.3(7) . . ?
C50 C51 C52 111.8(6) . . ?
C50 C51 C53 108.4(7) . . ?
C50 C51 C54 109.9(7) . . ?
C53 C51 C52 107.4(7) . . ?
C53 C51 C54 110.9(7) . . ?
C54 C51 C52 108.4(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55 116.9 . . ?
C56 C55 C50 126.1(7) . . ?
C56 C55 H55 116.9 . . ?
C55 C56 C57 124.2(8) . . ?
C61 C56 C55 112.5(7) . . ?
C61 C56 C57 123.3(8) . . ?
C56 C57 C58 107.1(7) . . ?
C56 C57 C60 109.1(8) . . ?
C58 C57 C60 108.7(9) . . ?
C59 C57 C56 112.8(8) . . ?
C59 C57 C58 109.3(9) . . ?
C59 C57 C60 109.7(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C48 C61 O4 105.9(7) . . ?
C56 C61 O4 129.6(7) . . ?
C56 C61 C48 124.2(7) . . ?
O4 C62 N4 110.6(7) . . ?
O4 C62 H62 124.7 . . ?
N4 C62 H62 124.7 . . ?
C14A C13A H13A 119.8 . . ?
C8A C13A C14A 120(2) . . ?
C8A C13A H13A 119.8 . . ?
N1A P1A Cl1A 99.8(7) . . ?
O1A P1A N1A 92.2(8) . . ?
O1A P1A Cl1A 101.4(7) . . ?
C30 C25 C26B 114.8(12) . . ?
C30 C25 C26A 121.9(11) . . ?
C24 C25 C26B 124.5(12) . . ?
C24 C25 C30 119.3(10) . . ?
C24 C25 C26A 116.7(11) . . ?
C25 C30 H30 121.6 . . ?
C31 C30 C25 116.8(10) . . ?
C31 C30 H30 121.6 . . ?
C25 C24 H24 117.8 . . ?
C25 C24 C19 124.4(11) . . ?
C19 C24 H24 117.8 . . ?
C24 C19 C20 121.7(11) . . ?
C18 C19 C24 112.0(10) . . ?
C18 C19 C20 126.2(10) . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C34A C37A H37D 109.5 . . ?
C34A C37A H37E 109.5 . . ?
C34A C37A H37F 109.5 . . ?
C36A C34A C33 107.0(18) . . ?
C36A C34A C35A 112(2) . . ?
C37A C34A C33 115.7(16) . . ?
C37A C34A C36A 109(2) . . ?
C37A C34A C35A 103.7(19) . . ?
C35A C34A C33 110.0(15) . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C19 C18 O2 128.8(9) . . ?
C31 C18 C19 124.6(9) . . ?
C31 C18 O2 106.5(8) . . ?
C30 C31 N2 129.9(9) . . ?
C18 C31 C30 122.8(9) . . ?
C18 C31 N2 107.2(8) . . ?
C31 N2 C16B 125.0(9) . . ?
C16A N2 C31 127.9(11) . . ?
C16A N2 C17 126.4(11) . . ?
C17 N2 C16B 129.0(9) . . ?
C17 N2 C31 105.7(8) . . ?
C17 O2 C18 107.1(7) . . ?
N2 C16A H16A 110.3 . . ?
N2 C16A H16B 110.3 . . ?
N2 C16A C15A 106.9(18) . . ?
H16A C16A H16B 108.6 . . ?
C15A C16A H16A 110.3 . . ?
C15A C16A H16B 110.3 . . ?
N1A C15A H15C 109.5 . . ?
N1A C15A H15D 109.5 . . ?
C16A C15A N1A 110.5(19) . . ?
C16A C15A H15C 109.5 . . ?
C16A C15A H15D 109.5 . . ?
H15C C15A H15D 108.1 . . ?
C25 C26A C27A 118.5(14) . . ?
C25 C26A C28A 107.5(13) . . ?
C27A C26A C28A 106.9(14) . . ?
C29A C26A C25 106.9(14) . . ?
C29A C26A C27A 107.5(16) . . ?
C29A C26A C28A 109.4(16) . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26A C29A H29D 109.5 . . ?
C26A C29A H29E 109.5 . . ?
C26A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N2 C17 H17 123.3 . . ?
O2 C17 N2 113.5(8) . . ?
O2 C17 H17 123.3 . . ?
C8B C9 C10 113.1(9) . . ?
C8B C9 C11 112.3(10) . . ?
C8B C9 C12 104.9(10) . . ?
C10 C9 C8A 109.2(10) . . ?
C10 C9 C11 107.0(8) . . ?
C10 C9 C12 108.7(9) . . ?
C11 C9 C8A 100.4(11) . . ?
C12 C9 C8A 120.0(11) . . ?
C12 C9 C11 110.7(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C20 C21 108.8(11) . . ?
C19 C20 C22 109.3(9) . . ?
C19 C20 C23 113.9(11) . . ?
C21 C20 C22 110.0(11) . . ?
C23 C20 C21 109.5(11) . . ?
C23 C20 C22 105.3(11) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C3A C6A H6AA 109.5 . . ?
C3A C6A H6AB 109.5 . . ?
C3A C6A H6AC 109.5 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
C4A C3A C2A 105(3) . . ?
C4A C3A C5A 103(3) . . ?
C6A C3A C4A 90(3) . . ?
C6A C3A C2A 112(2) . . ?
C6A C3A C5A 122(3) . . ?
C5A C3A C2A 118(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1B P1B O1B C1B 87.3(12) . . . . ?
Cl1B P1B N1B C14B -84.1(11) . . . . ?
Cl1B P1B N1B C15B 69.2(12) . . . . ?
P1B O1B C1B C2B -170.8(16) . . . . ?
P1B O1B C1B C14B 8.0(19) . . . . ?
P1B N1B C14B C1B -12.3(18) . . . . ?
P1B N1B C14B C13B 165.8(16) . . . . ?
P1B N1B C15B C16B 133.4(14) . . . . ?
O1B P1B N1B C14B 14.5(12) . . . . ?
O1B P1B N1B C15B 167.7(12) . . . . ?
O1B C1B C2B C3B -3(3) . . . . ?
O1B C1B C2B C7B -179.5(16) . . . . ?
O1B C1B C14B N1B 3(2) . . . . ?
O1B C1B C14B C13B -175.4(16) . . . . ?
N1B P1B O1B C1B -12.8(13) . . . . ?
N1B C15B C16B N2 -70.7(18) . . . . ?
C1B C2B C3B C5B -179(2) . . . . ?
C1B C2B C3B C6B 63(3) . . . . ?
C1B C2B C3B C4B -54(3) . . . . ?
C1B C2B C7B C8B -5(3) . . . . ?
C2B C1B C14B N1B -178.4(17) . . . . ?
C2B C1B C14B C13B 3(3) . . . . ?
C2B C7B C8B C13B 2(3) . . . . ?
C2B C7B C8B C9 178.2(16) . . . . ?
C3B C2B C7B C8B 178.8(18) . . . . ?
C7B C2B C3B C5B -3(3) . . . . ?
C7B C2B C3B C6B -120(2) . . . . ?
C7B C2B C3B C4B 122(2) . . . . ?
C7B C8B C13B C14B 3(3) . . . . ?
C7B C8B C9 C10 167.6(14) . . . . ?
C7B C8B C9 C11 -71.1(18) . . . . ?
C7B C8B C9 C12 49.2(17) . . . . ?
C8B C13B C14B N1B 176.3(16) . . . . ?
C8B C13B C14B C1B -6(3) . . . . ?
C13B C8B C9 C10 -17(2) . . . . ?
C13B C8B C9 C11 104.7(16) . . . . ?
C13B C8B C9 C12 -135.0(15) . . . . ?
C14B N1B C15B C16B -76(2) . . . . ?
C14B C1B C2B C3B 178.4(19) . . . . ?
C14B C1B C2B C7B 2(3) . . . . ?
C15B N1B C14B C1B -165.1(14) . . . . ?
C15B N1B C14B C13B 13(3) . . . . ?
C15B C16B N2 C31 86.1(15) . . . . ?
C15B C16B N2 C17 -87.8(15) . . . . ?
C16B N2 C17 O2 175.2(11) . . . . ?
C29B C26B C25 C30 18(2) . . . . ?
C29B C26B C25 C24 -175.9(16) . . . . ?
C28B C26B C25 C30 -112.7(17) . . . . ?
C28B C26B C25 C24 53(2) . . . . ?
C26B C25 C30 C31 162.4(12) . . . . ?
C26B C25 C24 C19 -160.9(14) . . . . ?
C27B C26B C25 C30 136.2(14) . . . . ?
C27B C26B C25 C24 -58(2) . . . . ?
N1A C14A C13A C8A 175(2) . . . . ?
O1A C1A C14A N1A 4(3) . . . . ?
O1A C1A C14A C13A 179.3(19) . . . . ?
O1A C1A C2A C7A -178(2) . . . . ?
O1A C1A C2A C3A -1(4) . . . . ?
C1A O1A P1A N1A -14.2(16) . . . . ?
C1A O1A P1A Cl1A 86.3(15) . . . . ?
C1A C14A C13A C8A 0(3) . . . . ?
C1A C2A C7A C8A -3(4) . . . . ?
C1A C2A C3A C4A -63(4) . . . . ?
C1A C2A C3A C6A 33(4) . . . . ?
C1A C2A C3A C5A -178(3) . . . . ?
C14A N1A P1A O1A 15.3(15) . . . . ?
C14A N1A P1A Cl1A -86.7(14) . . . . ?
C14A N1A C15A C16A -81(3) . . . . ?
C14A C1A C2A C7A 3(4) . . . . ?
C14A C1A C2A C3A -180(2) . . . . ?
C2A C1A C14A N1A -177(2) . . . . ?
C2A C1A C14A C13A -2(4) . . . . ?
C2A C7A C8A C13A 2(4) . . . . ?
C2A C7A C8A C9 -170(2) . . . . ?
C7A C2A C3A C4A 114(3) . . . . ?
C7A C2A C3A C6A -150(3) . . . . ?
C7A C2A C3A C5A -1(4) . . . . ?
C7A C8A C13A C14A 0(3) . . . . ?
C7A C8A C9 C10 169.5(17) . . . . ?
C7A C8A C9 C11 -78.3(19) . . . . ?
C7A C8A C9 C12 43(2) . . . . ?
Cl3 P2 O3 C32 84.8(5) . . . . ?
Cl3 P2 N3 C45 -85.8(4) . . . . ?
Cl3 P2 N3 C46 70.5(5) . . . . ?
P2 O3 C32 C33 -170.7(6) . . . . ?
P2 O3 C32 C45 11.0(8) . . . . ?
P2 N3 C45 C32 -12.4(7) . . . . ?
P2 N3 C45 C44 166.3(6) . . . . ?
P2 N3 C46 C47 126.8(6) . . . . ?
O3 P2 N3 C45 16.0(5) . . . . ?
O3 P2 N3 C46 172.3(5) . . . . ?
O3 C32 C33 C34B 8.1(15) . . . . ?
O3 C32 C33 C38 178.8(7) . . . . ?
O3 C32 C33 C34A -7.5(15) . . . . ?
O3 C32 C45 N3 1.2(8) . . . . ?
O3 C32 C45 C44 -177.6(6) . . . . ?
N3 P2 O3 C32 -15.5(5) . . . . ?
N3 C46 C47 N4 -62.4(7) . . . . ?
N4 C48 C49 C50 177.5(7) . . . . ?
N4 C48 C61 O4 -1.3(7) . . . . ?
N4 C48 C61 C56 -175.9(7) . . . . ?
C32 C33 C34B C35B -68(2) . . . . ?
C32 C33 C34B C37B 169.9(14) . . . . ?
C32 C33 C34B C36B 53(2) . . . . ?
C32 C33 C38 C39 0.3(12) . . . . ?
C32 C33 C34A C36A 63(2) . . . . ?
C32 C33 C34A C37A -175.2(14) . . . . ?
C32 C33 C34A C35A -58(2) . . . . ?
C33 C32 C45 N3 -177.2(7) . . . . ?
C33 C32 C45 C44 4.0(11) . . . . ?
C33 C38 C39 C40 -178.9(7) . . . . ?
C33 C38 C39 C44 1.6(12) . . . . ?
C34B C33 C38 C39 169.8(14) . . . . ?
C38 C33 C34B C35B 122.4(17) . . . . ?
C38 C33 C34B C37B 1(2) . . . . ?
C38 C33 C34B C36B -117(2) . . . . ?
C38 C33 C34A C36A -123.4(17) . . . . ?
C38 C33 C34A C37A -2(2) . . . . ?
C38 C33 C34A C35A 115.2(16) . . . . ?
C38 C39 C40 C41 172.6(7) . . . . ?
C38 C39 C40 C42 51.2(10) . . . . ?
C38 C39 C40 C43 -68.0(9) . . . . ?
C38 C39 C44 C45 -0.8(10) . . . . ?
C39 C44 C45 N3 179.5(6) . . . . ?
C39 C44 C45 C32 -1.9(10) . . . . ?
C40 C39 C44 C45 179.6(6) . . . . ?
C44 C39 C40 C41 -7.8(10) . . . . ?
C44 C39 C40 C42 -129.2(8) . . . . ?
C44 C39 C40 C43 111.6(8) . . . . ?
C45 N3 C46 C47 -79.5(8) . . . . ?
C45 C32 C33 C34B -173.8(12) . . . . ?
C45 C32 C33 C38 -3.0(11) . . . . ?
C45 C32 C33 C34A 170.6(11) . . . . ?
C46 N3 C45 C32 -168.7(6) . . . . ?
C46 N3 C45 C44 10.1(10) . . . . ?
C47 N4 C48 C49 1.9(12) . . . . ?
C47 N4 C48 C61 -178.2(6) . . . . ?
C47 N4 C62 O4 179.0(6) . . . . ?
C48 N4 C47 C46 90.7(8) . . . . ?
C48 N4 C62 O4 -0.2(8) . . . . ?
C48 C49 C50 C51 -178.2(6) . . . . ?
C48 C49 C50 C55 -0.2(9) . . . . ?
C49 C48 C61 O4 178.6(6) . . . . ?
C49 C48 C61 C56 4.0(11) . . . . ?
C49 C50 C51 C52 -9.6(10) . . . . ?
C49 C50 C51 C53 -127.8(8) . . . . ?
C49 C50 C51 C54 110.9(8) . . . . ?
C49 C50 C55 C56 1.5(12) . . . . ?
C50 C55 C56 C57 178.4(8) . . . . ?
C50 C55 C56 C61 -0.2(12) . . . . ?
C51 C50 C55 C56 179.6(7) . . . . ?
C55 C50 C51 C52 172.4(7) . . . . ?
C55 C50 C51 C53 54.2(10) . . . . ?
C55 C50 C51 C54 -67.2(9) . . . . ?
C55 C56 C57 C58 -113.9(10) . . . . ?
C55 C56 C57 C59 6.4(13) . . . . ?
C55 C56 C57 C60 128.6(9) . . . . ?
C55 C56 C61 O4 -175.8(7) . . . . ?
C55 C56 C61 C48 -2.5(11) . . . . ?
C57 C56 C61 O4 5.6(13) . . . . ?
C57 C56 C61 C48 178.9(7) . . . . ?
C61 O4 C62 N4 -0.7(8) . . . . ?
C61 C48 C49 C50 -2.4(10) . . . . ?
C61 C56 C57 C58 64.5(12) . . . . ?
C61 C56 C57 C59 -175.2(9) . . . . ?
C61 C56 C57 C60 -53.0(11) . . . . ?
C62 O4 C61 C48 1.3(8) . . . . ?
C62 O4 C61 C56 175.5(8) . . . . ?
C62 N4 C47 C46 -88.4(8) . . . . ?
C62 N4 C48 C49 -179.0(7) . . . . ?
C62 N4 C48 C61 1.0(8) . . . . ?
C13A C8A C9 C10 -2(3) . . . . ?
C13A C8A C9 C11 110(2) . . . . ?
C13A C8A C9 C12 -128(2) . . . . ?
P1A N1A C14A C1A -14(2) . . . . ?
P1A N1A C14A C13A 171(2) . . . . ?
P1A N1A C15A C16A 130.4(18) . . . . ?
P1A O1A C1A C14A 8(2) . . . . ?
P1A O1A C1A C2A -170(2) . . . . ?
C25 C30 C31 C18 3.5(15) . . . . ?
C25 C30 C31 N2 178.4(9) . . . . ?
C25 C24 C19 C18 -3.3(16) . . . . ?
C25 C24 C19 C20 179.8(10) . . . . ?
C30 C25 C24 C19 4.6(18) . . . . ?
C30 C25 C26A C27A 101.6(16) . . . . ?
C30 C25 C26A C28A -137.2(13) . . . . ?
C30 C25 C26A C29A -20.0(19) . . . . ?
C30 C31 N2 C16B 8.2(16) . . . . ?
C30 C31 N2 C16A 2.7(19) . . . . ?
C30 C31 N2 C17 -176.8(10) . . . . ?
C24 C25 C30 C31 -4.4(16) . . . . ?
C24 C25 C26A C27A -61.6(18) . . . . ?
C24 C25 C26A C28A 59.6(17) . . . . ?
C24 C25 C26A C29A 176.9(14) . . . . ?
C24 C19 C18 C31 2.3(15) . . . . ?
C24 C19 C18 O2 -177.9(9) . . . . ?
C24 C19 C20 C21 127.1(12) . . . . ?
C24 C19 C20 C22 -112.7(12) . . . . ?
C24 C19 C20 C23 4.7(15) . . . . ?
C19 C18 C31 C30 -2.7(16) . . . . ?
C19 C18 C31 N2 -178.5(9) . . . . ?
C19 C18 O2 C17 178.8(10) . . . . ?
C34A C33 C38 C39 -173.8(11) . . . . ?
C18 C19 C20 C21 -49.3(14) . . . . ?
C18 C19 C20 C22 70.9(14) . . . . ?
C18 C19 C20 C23 -171.7(10) . . . . ?
C18 C31 N2 C16B -176.4(11) . . . . ?
C18 C31 N2 C16A 178.2(14) . . . . ?
C18 C31 N2 C17 -1.3(10) . . . . ?
C18 O2 C17 N2 0.6(9) . . . . ?
C31 C18 O2 C17 -1.4(10) . . . . ?
C31 N2 C16A C15A 91.7(18) . . . . ?
C31 N2 C17 O2 0.4(9) . . . . ?
N2 C16A C15A N1A -67(2) . . . . ?
O2 C18 C31 C30 177.5(9) . . . . ?
O2 C18 C31 N2 1.7(10) . . . . ?
C16A N2 C17 O2 -179.1(13) . . . . ?
C15A N1A C14A C1A -166(2) . . . . ?
C15A N1A C14A C13A 19(3) . . . . ?
C15A N1A P1A O1A 167.7(16) . . . . ?
C15A N1A P1A Cl1A 65.7(17) . . . . ?
C26A C25 C30 C31 -167.1(11) . . . . ?
C26A C25 C24 C19 168.2(11) . . . . ?
C17 N2 C16A C15A -88.9(18) . . . . ?
C9 C8B C13B C14B -173.0(15) . . . . ?
C9 C8A C13A C14A 170.8(18) . . . . ?
C20 C19 C18 C31 179.0(10) . . . . ?
C20 C19 C18 O2 -1.2(17) . . . . ?
C3A C2A C7A C8A 180(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT084_rom99_sq            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: Due to weak diffraction of this crystals the disorder in atom position was high.
;
_vrf_PLAT220_rom99_sq            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.3 Ratio 
RESPONSE: This alert is a result of a highly disordered in the structure.  
;
_vrf_PLAT340_rom99_sq            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01287 Ang.  
RESPONSE: This alert is a result of a highly disordered in the structure.
;
_vrf_PLAT601_rom99_sq            
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        178 Ang**3
RESPONSE: The structure contains additional molecules of disordered hexane,
which could not be modelled by discrete atoms. Their contribution was 
subtracted from the diffraction pattern by the Squeeze technique, 
using the PLATON software (Spek, 2009).
;
# end Validation Reply Form
####################################################################### 
# 
# 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_rom128_sq
_database_code_depnum_ccdc_archive 'CCDC 2097398'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C114 H163 Cl4 N6 O4 P2'
_chemical_formula_sum            'C114 H163 Cl4 N6 O4 P2'
_chemical_formula_weight         1885.23

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8593(10)
_cell_length_b                   15.5460(11)
_cell_length_c                   31.043(2)
_cell_angle_alpha                93.020(2)
_cell_angle_beta                 90.752(2)
_cell_angle_gamma                108.7870(10)
_cell_volume                     6776.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    120324
_cell_measurement_theta_min      0.657
_cell_measurement_theta_max      25.164

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.924
_exptl_crystal_F_000             2038
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    0.153
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            120324
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         0.657
_diffrn_reflns_theta_max         25.164
_diffrn_reflns_theta_full        25.164
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             24076
_reflns_number_gt                13282
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.

 The structure contains additional molecules of disordered benzene
 solvent which could not be modelled by discrete atoms. 
 Their contribution was subtracted from the diffraction
 pattern by the Squeeze technique, using the PLATON software (Spek, 2009).
;

# start Validation Reply Form
_vrf_PLAT331_rom128_sq           
;
PROBLEM: Small Aver Phenyl C-C Dist C130     --C135     .       1.35 Ang.  
RESPONSE: The alert appears because of disordered benzene molecule (solvent) 
crystallized with main molecule. 
;
_vrf_PLAT230_rom128_sq           
;
PROBLEM: Hirshfeld Test Diff for    C4       --C9       .       20.7 s.u.  
RESPONSE: The alert occurs perhaps due to the thermal motion of the 
quaternary carbon of tertiary butyl group attached to the carbon of 
benzene ring.  
;
_vrf_PLAT431_rom128_sq           
;
PROBLEM: Short Inter HL..A Contact  Cl2      ..P1       .       3.06 Ang.  
RESPONSE: This interatomic distance is acceptable based on the distribution
of similar interatomic contacts, which was derived from the Cambridge Structural
Database. 
;
# end Validation Reply Form

_computing_data_collection       'Apex3, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1001P)²+8.7319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24076
_refine_ls_number_parameters     1240
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2355
_refine_ls_wR_factor_gt          0.1951
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.95264(8) 0.84949(8) 0.57992(4) 0.0396(3) Uani 1 1 d . . . . .
Cl1 Cl 0.99330(9) 0.72583(9) 0.58487(5) 0.0592(4) Uani 1 1 d . . . . .
O2 O 0.9067(2) 0.84700(19) 0.62738(10) 0.0386(8) Uani 1 1 d . . . . .
Cl2 Cl 0.90697(8) 1.02632(7) 0.57121(4) 0.0415(3) Uani 1 1 d . . . . .
C3 C 0.8093(3) 0.8032(3) 0.62645(14) 0.0308(10) Uani 1 1 d . . . . .
Cl3 Cl 1.19248(8) 0.52388(8) 0.85829(4) 0.0465(3) Uani 1 1 d . . . . .
C4 C 0.7525(3) 0.7853(3) 0.66206(14) 0.0418(12) Uani 1 1 d . . . . .
Cl4 Cl 0.95317(8) 0.32510(7) 0.96742(3) 0.0340(3) Uani 1 1 d . . . . .
C6 C 0.6152(3) 0.7216(3) 0.61100(14) 0.0295(10) Uani 1 1 d . . . . .
C5 C 0.6556(3) 0.7449(3) 0.65274(15) 0.0393(11) Uani 1 1 d . . . . .
H5 H 0.614054 0.732357 0.676287 0.047 Uiso 1 1 calc R U . . .
C7 C 0.6760(3) 0.7397(3) 0.57614(14) 0.0299(10) Uani 1 1 d . . . . .
H7 H 0.651673 0.724646 0.547293 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7726(3) 0.7800(3) 0.58483(13) 0.0279(10) Uani 1 1 d . . . . .
C9 C 0.7989(6) 0.8065(5) 0.7082(2) 0.0933(13) Uani 1 1 d . U . . .
C10 C 0.8446(5) 0.9101(5) 0.7144(2) 0.0947(13) Uani 1 1 d . U . . .
H10A H 0.871011 0.926265 0.743913 0.142 Uiso 1 1 calc R U . . .
H10B H 0.796341 0.939360 0.709348 0.142 Uiso 1 1 calc R U . . .
H10C H 0.895558 0.930759 0.693870 0.142 Uiso 1 1 calc R U . . .
C11 C 0.8719(5) 0.7562(5) 0.7125(2) 0.0982(14) Uani 1 1 d . U . . .
H11A H 0.902794 0.770578 0.741287 0.147 Uiso 1 1 calc R U . . .
H11B H 0.920011 0.775515 0.690566 0.147 Uiso 1 1 calc R U . . .
H11C H 0.839621 0.690436 0.708436 0.147 Uiso 1 1 calc R U . . .
C12 C 0.7212(5) 0.7746(5) 0.7412(2) 0.1007(14) Uani 1 1 d . U . . .
H12A H 0.750562 0.775307 0.769672 0.151 Uiso 1 1 calc R U . . .
H12B H 0.680327 0.712561 0.732577 0.151 Uiso 1 1 calc R U . . .
H12C H 0.682827 0.815436 0.742318 0.151 Uiso 1 1 calc R U . . .
C13 C 0.5088(4) 0.6727(3) 0.60415(16) 0.0482(10) Uani 1 1 d . U . . .
C15 C 0.4901(4) 0.5708(3) 0.61134(17) 0.0551(10) Uani 1 1 d . U . . .
H15A H 0.422059 0.537502 0.607007 0.083 Uiso 1 1 calc R U . . .
H15B H 0.510290 0.564244 0.640833 0.083 Uiso 1 1 calc R U . . .
H15C H 0.526141 0.545942 0.590736 0.083 Uiso 1 1 calc R U . . .
C14 C 0.4495(4) 0.7089(4) 0.63539(19) 0.0675(12) Uani 1 1 d . U . . .
H14A H 0.381830 0.676199 0.629342 0.101 Uiso 1 1 calc R U . . .
H14B H 0.462243 0.774019 0.631858 0.101 Uiso 1 1 calc R U . . .
H14C H 0.466213 0.699917 0.665073 0.101 Uiso 1 1 calc R U . . .
C16 C 0.4738(3) 0.6793(3) 0.55846(15) 0.0409(11) Uani 1 1 d . . . . .
H16A H 0.404490 0.651754 0.556301 0.061 Uiso 1 1 calc R U . . .
H16B H 0.503029 0.647075 0.537918 0.061 Uiso 1 1 calc R U . . .
H16C H 0.491444 0.743470 0.551799 0.061 Uiso 1 1 calc R U . . .
N17 N 0.8451(2) 0.8056(2) 0.55501(11) 0.0301(8) Uani 1 1 d . . . . .
C18 C 0.8213(3) 0.8093(3) 0.50969(13) 0.0322(10) Uani 1 1 d . . . . .
H18A H 0.770054 0.836950 0.507458 0.039 Uiso 1 1 calc R U . . .
H18B H 0.796838 0.746634 0.496317 0.039 Uiso 1 1 calc R U . . .
C19 C 0.9059(3) 0.8640(3) 0.48515(13) 0.0283(9) Uani 1 1 d . . . . .
H19A H 0.938279 0.922572 0.501443 0.034 Uiso 1 1 calc R U . . .
H19B H 0.951755 0.830063 0.481966 0.034 Uiso 1 1 calc R U . . .
C21 C 0.8854(3) 0.8432(3) 0.40449(15) 0.0308(10) Uani 1 1 d . . . . .
N20 N 0.8746(2) 0.8813(2) 0.44230(12) 0.0294(8) Uani 1 1 d . . . . .
O23 O 0.8568(2) 0.88354(18) 0.37261(10) 0.0350(7) Uani 1 1 d . . . . .
C24 C 0.8274(3) 0.9535(3) 0.39115(15) 0.0355(11) Uani 1 1 d . . . . .
C26 C 0.7681(3) 1.0728(3) 0.39979(18) 0.0459(13) Uani 1 1 d . . . . .
H26 H 0.743109 1.115912 0.388080 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7923(3) 1.0142(3) 0.37099(16) 0.0403(12) Uani 1 1 d . . . . .
C27 C 0.7772(3) 1.0747(3) 0.44513(18) 0.0444(12) Uani 1 1 d . . . . .
C28 C 0.8151(3) 1.0133(3) 0.46387(16) 0.0375(11) Uani 1 1 d . . . . .
H28 H 0.824155 1.013102 0.494217 0.045 Uiso 1 1 calc R U . . .
C29 C 0.8385(3) 0.9533(3) 0.43545(15) 0.0320(10) Uani 1 1 d . . . . .
C30 C 0.7819(3) 1.0138(3) 0.32171(17) 0.0489(13) Uani 1 1 d . . . . .
C31 C 0.7096(4) 0.9244(4) 0.30468(19) 0.0626(16) Uani 1 1 d . . . . .
H31A H 0.700159 0.925568 0.273436 0.094 Uiso 1 1 calc R U . . .
H31B H 0.649026 0.915991 0.318814 0.094 Uiso 1 1 calc R U . . .
H31C H 0.733020 0.874016 0.310799 0.094 Uiso 1 1 calc R U . . .
C33 C 0.7475(4) 1.0925(4) 0.3082(2) 0.0683(17) Uani 1 1 d . . . . .
H33A H 0.742386 1.091101 0.276686 0.102 Uiso 1 1 calc R U . . .
H33B H 0.793109 1.150679 0.319174 0.102 Uiso 1 1 calc R U . . .
H33C H 0.685088 1.085562 0.320304 0.102 Uiso 1 1 calc R U . . .
C32 C 0.8798(4) 1.0268(4) 0.30170(18) 0.0600(15) Uani 1 1 d . . . . .
H32A H 0.873801 1.028415 0.270295 0.090 Uiso 1 1 calc R U . . .
H32B H 0.901987 0.976135 0.308641 0.090 Uiso 1 1 calc R U . . .
H32C H 0.925554 1.084209 0.313472 0.090 Uiso 1 1 calc R U . . .
C34 C 0.7438(4) 1.1395(3) 0.47493(19) 0.0543(14) Uani 1 1 d . . . . .
C36 C 0.8239(4) 1.1919(4) 0.50679(19) 0.0619(16) Uani 1 1 d . . . . .
H36A H 0.801547 1.231476 0.526490 0.093 Uiso 1 1 calc R U . . .
H36B H 0.877953 1.229101 0.490980 0.093 Uiso 1 1 calc R U . . .
H36C H 0.843899 1.148925 0.523390 0.093 Uiso 1 1 calc R U . . .
C35 C 0.7157(5) 1.2099(4) 0.4490(2) 0.079(2) Uani 1 1 d . . . . .
H35A H 0.696780 1.251508 0.468943 0.119 Uiso 1 1 calc R U . . .
H35B H 0.662347 1.178051 0.429000 0.119 Uiso 1 1 calc R U . . .
H35C H 0.770078 1.244543 0.432672 0.119 Uiso 1 1 calc R U . . .
C37 C 0.6577(5) 1.0822(4) 0.4988(3) 0.090(2) Uani 1 1 d . . . . .
H37A H 0.636674 1.121781 0.519102 0.136 Uiso 1 1 calc R U . . .
H37B H 0.675315 1.036886 0.514756 0.136 Uiso 1 1 calc R U . . .
H37C H 0.605841 1.051080 0.477966 0.136 Uiso 1 1 calc R U . . .
C39 C 0.9758(3) 0.7528(3) 0.35812(15) 0.0388(11) Uani 1 1 d . . . . .
C38 C 0.9051(3) 0.7556(3) 0.39512(14) 0.0326(10) Uani 1 1 d . . . . .
H38 H 0.929795 0.738166 0.422306 0.039 Uiso 1 1 calc R U . . .
C40 C 0.9202(3) 0.6646(3) 0.33119(16) 0.0453(12) Uani 1 1 d . . . . .
H40A H 0.933735 0.672123 0.300221 0.054 Uiso 1 1 calc R U . . .
H40B H 0.939634 0.613083 0.340446 0.054 Uiso 1 1 calc R U . . .
C41 C 0.8140(3) 0.6457(3) 0.33818(14) 0.0393(11) Uani 1 1 d . . . . .
C43 C 1.0040(3) 0.8357(3) 0.33019(16) 0.0451(12) Uani 1 1 d . . . . .
H43A H 1.049623 0.828755 0.308873 0.068 Uiso 1 1 calc R U . . .
H43B H 1.033129 0.891188 0.348642 0.068 Uiso 1 1 calc R U . . .
H43C H 0.947209 0.839983 0.315263 0.068 Uiso 1 1 calc R U . . .
N42 N 0.8140(2) 0.6872(2) 0.38302(11) 0.0323(8) Uani 1 1 d . . . . .
C44 C 1.0676(3) 0.7446(3) 0.37870(16) 0.0463(13) Uani 1 1 d . . . . .
H44A H 1.108455 0.733871 0.355921 0.069 Uiso 1 1 calc R U . . .
H44B H 1.051230 0.693665 0.397619 0.069 Uiso 1 1 calc R U . . .
H44C H 1.101411 0.801138 0.395616 0.069 Uiso 1 1 calc R U . . .
C45 C 0.7580(4) 0.5446(3) 0.33532(16) 0.0506(13) Uani 1 1 d . . . . .
H45A H 0.691051 0.535986 0.341107 0.076 Uiso 1 1 calc R U . . .
H45B H 0.783930 0.513915 0.356678 0.076 Uiso 1 1 calc R U . . .
H45C H 0.762804 0.518588 0.306323 0.076 Uiso 1 1 calc R U . . .
C46 C 0.7703(4) 0.6927(3) 0.30529(15) 0.0472(13) Uani 1 1 d . . . . .
H46A H 0.702430 0.679532 0.310586 0.071 Uiso 1 1 calc R U . . .
H46B H 0.778063 0.669875 0.276009 0.071 Uiso 1 1 calc R U . . .
H46C H 0.802478 0.758600 0.308295 0.071 Uiso 1 1 calc R U . . .
C47 C 0.7534(3) 0.6437(3) 0.41657(13) 0.0292(10) Uani 1 1 d . . . . .
C48 C 0.7808(3) 0.5843(3) 0.44312(14) 0.0320(10) Uani 1 1 d . . . . .
C49 C 0.7221(3) 0.5479(3) 0.47696(14) 0.0362(11) Uani 1 1 d . . . . .
H49 H 0.740017 0.509290 0.495647 0.043 Uiso 1 1 calc R U . . .
C50 C 0.6387(3) 0.5668(3) 0.48374(15) 0.0362(11) Uani 1 1 d . . . . .
H50 H 0.599004 0.540321 0.506506 0.043 Uiso 1 1 calc R U . . .
C51 C 0.6134(3) 0.6239(3) 0.45747(14) 0.0359(11) Uani 1 1 d . . . . .
H51 H 0.556069 0.636803 0.462567 0.043 Uiso 1 1 calc R U . . .
C52 C 0.6687(3) 0.6632(3) 0.42390(13) 0.0299(10) Uani 1 1 d . . . . .
C53 C 0.8712(3) 0.5595(3) 0.43753(15) 0.0368(11) Uani 1 1 d . . . . .
H53 H 0.901243 0.585643 0.410449 0.044 Uiso 1 1 calc R U . . .
C54 C 0.9435(3) 0.6002(3) 0.47556(16) 0.0440(12) Uani 1 1 d . . . . .
H54A H 1.002509 0.586763 0.469942 0.066 Uiso 1 1 calc R U . . .
H54B H 0.916713 0.573261 0.502289 0.066 Uiso 1 1 calc R U . . .
H54C H 0.957081 0.666261 0.478498 0.066 Uiso 1 1 calc R U . . .
C55 C 0.8499(4) 0.4557(3) 0.43303(16) 0.0474(13) Uani 1 1 d . . . . .
H55A H 0.908726 0.442220 0.427092 0.071 Uiso 1 1 calc R U . . .
H55B H 0.803499 0.429724 0.409207 0.071 Uiso 1 1 calc R U . . .
H55C H 0.823816 0.428967 0.459917 0.071 Uiso 1 1 calc R U . . .
C56 C 0.6360(3) 0.7252(3) 0.39619(15) 0.0380(11) Uani 1 1 d . . . . .
H56 H 0.689900 0.757333 0.377843 0.046 Uiso 1 1 calc R U . . .
C57 C 0.5519(4) 0.6705(3) 0.36612(16) 0.0494(13) Uani 1 1 d . . . . .
H57A H 0.535414 0.711465 0.346872 0.074 Uiso 1 1 calc R U . . .
H57B H 0.496997 0.640868 0.383404 0.074 Uiso 1 1 calc R U . . .
H57C H 0.569589 0.624055 0.348907 0.074 Uiso 1 1 calc R U . . .
C58 C 0.6079(3) 0.7977(3) 0.42327(16) 0.0446(12) Uani 1 1 d . . . . .
H58A H 0.597518 0.842281 0.404302 0.067 Uiso 1 1 calc R U . . .
H58B H 0.658997 0.828559 0.444503 0.067 Uiso 1 1 calc R U . . .
H58C H 0.549262 0.768423 0.438264 0.067 Uiso 1 1 calc R U . . .
P61 P 1.08863(8) 0.44153(8) 0.90274(4) 0.0332(3) Uani 1 1 d . . . . .
O62 O 1.0799(2) 0.34362(19) 0.87837(9) 0.0336(7) Uani 1 1 d . . . . .
C63 C 1.0030(3) 0.3126(3) 0.84939(13) 0.0296(10) Uani 1 1 d . . . . .
C64 C 0.9798(3) 0.2324(3) 0.82379(14) 0.0324(10) Uani 1 1 d . . . . .
C65 C 0.8964(3) 0.2119(3) 0.79871(14) 0.0340(11) Uani 1 1 d . . . . .
H65 H 0.878359 0.157981 0.780300 0.041 Uiso 1 1 calc R U . . .
C66 C 0.8379(3) 0.2664(3) 0.79917(14) 0.0330(10) Uani 1 1 d . . . . .
C67 C 0.8651(3) 0.3469(3) 0.82504(14) 0.0331(10) Uani 1 1 d . . . . .
H67 H 0.827539 0.386167 0.825384 0.040 Uiso 1 1 calc R U . . .
C68 C 0.9467(3) 0.3686(3) 0.84992(13) 0.0292(10) Uani 1 1 d . . . . .
C69 C 1.0417(3) 0.1696(3) 0.82464(14) 0.0374(11) Uani 1 1 d . . . . .
C70 C 1.0425(3) 0.1373(3) 0.87061(15) 0.0402(11) Uani 1 1 d . . . . .
H70A H 1.082585 0.098278 0.871904 0.060 Uiso 1 1 calc R U . . .
H70B H 0.977490 0.102937 0.878165 0.060 Uiso 1 1 calc R U . . .
H70C H 1.067875 0.190269 0.891041 0.060 Uiso 1 1 calc R U . . .
C71 C 1.1425(4) 0.2219(3) 0.81131(16) 0.0489(13) Uani 1 1 d . . . . .
H71A H 1.182064 0.182317 0.812139 0.073 Uiso 1 1 calc R U . . .
H71B H 1.169716 0.275325 0.831295 0.073 Uiso 1 1 calc R U . . .
H71C H 1.140187 0.241663 0.781969 0.073 Uiso 1 1 calc R U . . .
C72 C 1.0025(4) 0.0854(3) 0.79395(16) 0.0496(13) Uani 1 1 d . . . . .
H72A H 1.042889 0.046701 0.796064 0.074 Uiso 1 1 calc R U . . .
H72B H 1.001916 0.103961 0.764301 0.074 Uiso 1 1 calc R U . . .
H72C H 0.937625 0.051306 0.801766 0.074 Uiso 1 1 calc R U . . .
C73 C 0.7448(3) 0.2368(3) 0.77133(16) 0.0419(12) Uani 1 1 d . . . . .
C74A C 0.6914(8) 0.3067(7) 0.7705(3) 0.059(3) Uani 0.571(9) 1 d . . P A 1
H74A H 0.632549 0.280983 0.752932 0.088 Uiso 0.571(9) 1 calc R U P A 1
H74B H 0.731598 0.362182 0.758069 0.088 Uiso 0.571(9) 1 calc R U P A 1
H74C H 0.675855 0.321295 0.800004 0.088 Uiso 0.571(9) 1 calc R U P A 1
C75A C 0.7661(7) 0.2234(7) 0.7207(3) 0.054(3) Uani 0.571(9) 1 d . . P A 1
H75A H 0.707895 0.213897 0.703247 0.081 Uiso 0.571(9) 1 calc R U P A 1
H75B H 0.787620 0.170285 0.716304 0.081 Uiso 0.571(9) 1 calc R U P A 1
H75C H 0.815715 0.277770 0.711917 0.081 Uiso 0.571(9) 1 calc R U P A 1
C76A C 0.6810(8) 0.1512(7) 0.7814(4) 0.074(4) Uani 0.571(9) 1 d . . P A 1
H76A H 0.616218 0.144471 0.786308 0.089 Uiso 0.571(9) 1 calc R U P A 1
H76B H 0.703031 0.100436 0.783123 0.089 Uiso 0.571(9) 1 calc R U P A 1
C74B C 0.7523(11) 0.3071(8) 0.7408(5) 0.061(5) Uani 0.429(9) 1 d . . P A 2
H74D H 0.693077 0.291652 0.723454 0.091 Uiso 0.429(9) 1 calc R U P A 2
H74E H 0.805389 0.310705 0.721780 0.091 Uiso 0.429(9) 1 calc R U P A 2
H74F H 0.763543 0.365929 0.756682 0.091 Uiso 0.429(9) 1 calc R U P A 2
C75B C 0.7291(10) 0.1469(8) 0.7499(5) 0.052(4) Uani 0.429(9) 1 d . . P A 2
H75D H 0.679426 0.135436 0.727217 0.078 Uiso 0.429(9) 1 calc R U P A 2
H75E H 0.709093 0.100375 0.771061 0.078 Uiso 0.429(9) 1 calc R U P A 2
H75F H 0.788248 0.144680 0.737034 0.078 Uiso 0.429(9) 1 calc R U P A 2
C76B C 0.6735(12) 0.2415(13) 0.7998(5) 0.094(6) Uani 0.429(9) 1 d . . P A 2
H76C H 0.641801 0.285014 0.796285 0.113 Uiso 0.429(9) 1 calc R U P A 2
H76D H 0.657008 0.201177 0.822480 0.113 Uiso 0.429(9) 1 calc R U P A 2
N77 N 0.9856(2) 0.4429(2) 0.88030(11) 0.0294(8) Uani 1 1 d . . . . .
C78 C 0.9260(3) 0.4951(3) 0.89614(14) 0.0321(10) Uani 1 1 d . . . . .
H78A H 0.861158 0.453132 0.900570 0.039 Uiso 1 1 calc R U . . .
H78B H 0.921128 0.537558 0.874224 0.039 Uiso 1 1 calc R U . . .
C79 C 0.9656(3) 0.5487(3) 0.93817(13) 0.0271(9) Uani 1 1 d . . . . .
H79A H 0.982339 0.508608 0.958387 0.032 Uiso 1 1 calc R U . . .
H79B H 1.024212 0.599191 0.932732 0.032 Uiso 1 1 calc R U . . .
N80 N 0.8947(2) 0.5857(2) 0.95759(11) 0.0272(8) Uani 1 1 d . . . . .
C81 C 0.8212(3) 0.5351(3) 0.98357(13) 0.0270(9) Uani 1 1 d . . . . .
C82 C 0.7915(3) 0.4436(3) 0.99256(14) 0.0302(10) Uani 1 1 d . . . . .
H82 H 0.822215 0.402603 0.981450 0.036 Uiso 1 1 calc R U . . .
C83 C 0.7136(3) 0.4163(3) 1.01893(15) 0.0346(11) Uani 1 1 d . . . . .
C84 C 0.6712(3) 0.4801(3) 1.03499(14) 0.0356(11) Uani 1 1 d . . . . .
H84 H 0.618019 0.459135 1.052844 0.043 Uiso 1 1 calc R U . . .
C85 C 0.7022(3) 0.5721(3) 1.02637(14) 0.0337(10) Uani 1 1 d . . . . .
C86 C 0.7782(3) 0.5946(3) 0.99918(13) 0.0286(10) Uani 1 1 d . . . . .
O87 O 0.82452(19) 0.67963(17) 0.98340(9) 0.0299(7) Uani 1 1 d . . . . .
C88 C 0.8943(3) 0.6703(3) 0.95907(13) 0.0267(9) Uani 1 1 d . . . . .
C89 C 0.6729(3) 0.3153(3) 1.02876(15) 0.0378(11) Uani 1 1 d . . . . .
C90 C 0.5945(3) 0.2979(3) 1.06136(17) 0.0490(13) Uani 1 1 d . . . . .
H90A H 0.570718 0.232782 1.066360 0.073 Uiso 1 1 calc R U . . .
H90B H 0.542411 0.316949 1.050135 0.073 Uiso 1 1 calc R U . . .
H90C H 0.619854 0.332595 1.088585 0.073 Uiso 1 1 calc R U . . .
C91 C 0.7534(3) 0.2850(3) 1.04759(17) 0.0460(13) Uani 1 1 d . . . . .
H91A H 0.728265 0.220506 1.053717 0.069 Uiso 1 1 calc R U . . .
H91B H 0.779144 0.321432 1.074354 0.069 Uiso 1 1 calc R U . . .
H91C H 0.803958 0.293586 1.026703 0.069 Uiso 1 1 calc R U . . .
C92 C 0.6338(3) 0.2596(3) 0.98641(17) 0.0480(13) Uani 1 1 d . . . . .
H92A H 0.601928 0.195936 0.992482 0.072 Uiso 1 1 calc R U . . .
H92B H 0.686362 0.263314 0.967052 0.072 Uiso 1 1 calc R U . . .
H92C H 0.588272 0.284026 0.972627 0.072 Uiso 1 1 calc R U . . .
C94 C 0.7321(4) 0.7181(4) 1.07058(19) 0.0574(15) Uani 1 1 d . . . . .
H94A H 0.704498 0.764620 1.080770 0.086 Uiso 1 1 calc R U . . .
H94B H 0.785756 0.745560 1.052237 0.086 Uiso 1 1 calc R U . . .
H94C H 0.754371 0.693229 1.095394 0.086 Uiso 1 1 calc R U . . .
C95 C 0.5737(4) 0.5970(4) 1.0730(2) 0.0737(19) Uani 1 1 d . . . . .
H95A H 0.547789 0.643331 1.084978 0.111 Uiso 1 1 calc R U . . .
H95B H 0.596456 0.569095 1.096657 0.111 Uiso 1 1 calc R U . . .
H95C H 0.523981 0.550068 1.055986 0.111 Uiso 1 1 calc R U . . .
C96 C 0.6179(4) 0.6808(4) 1.0064(2) 0.0672(17) Uani 1 1 d . . . . .
H96A H 0.593821 0.729189 1.017407 0.101 Uiso 1 1 calc R U . . .
H96B H 0.566245 0.632608 0.990965 0.101 Uiso 1 1 calc R U . . .
H96C H 0.669332 0.705893 0.986551 0.101 Uiso 1 1 calc R U . . .
C97 C 0.9486(3) 0.7466(3) 0.93267(13) 0.0277(9) Uani 1 1 d . . . . .
H97 H 1.001200 0.729458 0.918711 0.033 Uiso 1 1 calc R U . . .
C99 C 0.9615(4) 0.9050(3) 0.92477(15) 0.0423(12) Uani 1 1 d . . . . .
H99A H 0.949537 0.956365 0.941185 0.051 Uiso 1 1 calc R U . . .
H99B H 1.012273 0.930148 0.904173 0.051 Uiso 1 1 calc R U . . .
N101 N 0.8832(2) 0.7545(2) 0.89874(11) 0.0292(8) Uani 1 1 d . . . . .
C102 C 0.9927(3) 0.8446(3) 0.95610(14) 0.0354(11) Uani 1 1 d . . . . .
C103 C 0.9585(4) 0.8556(3) 1.00187(14) 0.0414(12) Uani 1 1 d . . . . .
H10D H 0.993223 0.916701 1.014465 0.062 Uiso 1 1 calc R U . . .
H10E H 0.970115 0.809974 1.019760 0.062 Uiso 1 1 calc R U . . .
H10F H 0.890235 0.847316 1.000606 0.062 Uiso 1 1 calc R U . . .
C104 C 1.1000(3) 0.8685(3) 0.95891(16) 0.0440(12) Uani 1 1 d . . . . .
H10G H 1.128478 0.932083 0.969648 0.066 Uiso 1 1 calc R U . . .
H10H H 1.123610 0.859981 0.930213 0.066 Uiso 1 1 calc R U . . .
H10I H 1.117138 0.828778 0.978703 0.066 Uiso 1 1 calc R U . . .
C105 C 0.8706(3) 0.8461(3) 0.90035(14) 0.0382(11) Uani 1 1 d . . . . .
C106 C 0.8624(4) 0.8777(3) 0.85548(15) 0.0440(12) Uani 1 1 d . . . . .
H10J H 0.807370 0.834344 0.839814 0.066 Uiso 1 1 calc R U . . .
H10K H 0.920325 0.881379 0.839879 0.066 Uiso 1 1 calc R U . . .
H10L H 0.854310 0.937896 0.857782 0.066 Uiso 1 1 calc R U . . .
C107 C 0.7818(4) 0.8457(3) 0.92486(16) 0.0478(13) Uani 1 1 d . . . . .
H10M H 0.724956 0.806955 0.908598 0.072 Uiso 1 1 calc R U . . .
H10N H 0.779310 0.907924 0.928347 0.072 Uiso 1 1 calc R U . . .
H10O H 0.784275 0.822036 0.953335 0.072 Uiso 1 1 calc R U . . .
C108 C 0.8701(3) 0.6966(3) 0.85991(13) 0.0281(10) Uani 1 1 d . . . . .
C109 C 0.9453(3) 0.7031(3) 0.83159(14) 0.0299(10) Uani 1 1 d . . . . .
C110 C 0.9296(3) 0.6427(3) 0.79530(14) 0.0348(11) Uani 1 1 d . . . . .
H110 H 0.979966 0.646101 0.776218 0.042 Uiso 1 1 calc R U . . .
C111 C 0.8414(3) 0.5778(3) 0.78682(15) 0.0382(11) Uani 1 1 d . . . . .
H111 H 0.831623 0.537214 0.761941 0.046 Uiso 1 1 calc R U . . .
C112 C 0.7683(3) 0.5718(3) 0.81406(14) 0.0363(11) Uani 1 1 d . . . . .
H112 H 0.707831 0.527674 0.807552 0.044 Uiso 1 1 calc R U . . .
C113 C 0.7811(3) 0.6295(3) 0.85128(14) 0.0320(10) Uani 1 1 d . . . . .
C114 C 1.0431(3) 0.7740(3) 0.83871(14) 0.0357(11) Uani 1 1 d . . . . .
H114 H 1.040593 0.815907 0.863890 0.043 Uiso 1 1 calc R U . . .
C115 C 1.1179(3) 0.7286(3) 0.84920(16) 0.0451(12) Uani 1 1 d . . . . .
H11D H 1.178754 0.775612 0.857017 0.068 Uiso 1 1 calc R U . . .
H11E H 1.125643 0.691587 0.823868 0.068 Uiso 1 1 calc R U . . .
H11F H 1.097017 0.689697 0.873412 0.068 Uiso 1 1 calc R U . . .
C116 C 1.0748(3) 0.8311(3) 0.79933(15) 0.0450(12) Uani 1 1 d . . . . .
H11G H 1.137073 0.877019 0.805757 0.068 Uiso 1 1 calc R U . . .
H11H H 1.028198 0.861451 0.792672 0.068 Uiso 1 1 calc R U . . .
H11I H 1.079229 0.791350 0.774455 0.068 Uiso 1 1 calc R U . . .
C117 C 0.6980(3) 0.6160(3) 0.88088(15) 0.0406(11) Uani 1 1 d . . . . .
H117 H 0.721026 0.657328 0.907339 0.049 Uiso 1 1 calc R U . . .
C118 C 0.6616(4) 0.5176(4) 0.89509(17) 0.0531(14) Uani 1 1 d . . . . .
H11J H 0.619679 0.514403 0.919475 0.080 Uiso 1 1 calc R U . . .
H11K H 0.715809 0.498906 0.903855 0.080 Uiso 1 1 calc R U . . .
H11L H 0.626318 0.477024 0.870994 0.080 Uiso 1 1 calc R U . . .
C119 C 0.6174(4) 0.6415(4) 0.85994(18) 0.0590(15) Uani 1 1 d . . . . .
H11M H 0.566781 0.635750 0.880582 0.089 Uiso 1 1 calc R U . . .
H11N H 0.592059 0.600590 0.834375 0.089 Uiso 1 1 calc R U . . .
H11O H 0.641667 0.704404 0.851404 0.089 Uiso 1 1 calc R U . . .
C124 C 0.6886(4) 1.0464(4) 0.9604(2) 0.0594(15) Uani 1 1 d . . . . .
H124 H 0.697181 1.062393 0.990516 0.071 Uiso 1 1 calc R U . . .
C125 C 0.6142(4) 0.9729(4) 0.9461(2) 0.0601(15) Uani 1 1 d . . . . .
H125 H 0.571636 0.937510 0.965938 0.072 Uiso 1 1 calc R U . . .
C126 C 0.6014(4) 0.9506(4) 0.9027(2) 0.0640(16) Uani 1 1 d . . . . .
H126 H 0.548939 0.899825 0.892447 0.077 Uiso 1 1 calc R U . . .
C127 C 0.6637(4) 1.0008(4) 0.87365(19) 0.0609(15) Uani 1 1 d . . . . .
H127 H 0.654742 0.984498 0.843589 0.073 Uiso 1 1 calc R U . . .
C128 C 0.7394(4) 1.0752(4) 0.8890(2) 0.0581(15) Uani 1 1 d . . . . .
H128 H 0.782657 1.110162 0.869358 0.070 Uiso 1 1 calc R U . . .
C129 C 0.7525(4) 1.0988(4) 0.9323(2) 0.0576(15) Uani 1 1 d . . . . .
H129 H 0.804163 1.149899 0.942915 0.069 Uiso 1 1 calc R U . . .
C130 C 0.2482(5) 0.4582(4) 0.3749(2) 0.081(2) Uani 1 1 d . . . . .
H130 H 0.246989 0.396945 0.369986 0.097 Uiso 1 1 calc R U . . .
C131 C 0.2090(6) 0.4832(5) 0.4100(2) 0.098(3) Uani 1 1 d . . . . .
H131 H 0.177696 0.438644 0.429370 0.118 Uiso 1 1 calc R U . . .
C132 C 0.2131(6) 0.5703(6) 0.4184(3) 0.102(2) Uani 1 1 d . . . . .
H132 H 0.184817 0.586413 0.443458 0.122 Uiso 1 1 calc R U . . .
C133 C 0.2560(6) 0.6329(5) 0.3920(4) 0.108(3) Uani 1 1 d . . . . .
H133 H 0.260534 0.694490 0.398700 0.130 Uiso 1 1 calc R U . . .
C134 C 0.2942(5) 0.6105(6) 0.3552(3) 0.102(3) Uani 1 1 d . . . . .
H134 H 0.323514 0.655611 0.335762 0.123 Uiso 1 1 calc R U . . .
C135 C 0.2895(5) 0.5211(6) 0.3466(3) 0.093(2) Uani 1 1 d . . . . .
H135 H 0.315270 0.503991 0.320970 0.112 Uiso 1 1 calc R U . . .
C93 C 0.6559(3) 0.6410(3) 1.04434(17) 0.0431(12) 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 O2 1.629(3) . ?
P1 N17 1.681(4) . ?
P1 Cl1 2.2049(17) . ?
O2 C3 1.386(5) . ?
C3 C8 1.379(6) . ?
C3 C4 1.385(6) . ?
Cl3 P61 2.2123(17) . ?
C4 C5 1.392(6) . ?
C4 C9 1.553(9) . ?
C6 C7 1.400(6) . ?
C6 C5 1.400(6) . ?
C6 C13 1.524(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.384(6) . ?
C7 H7 0.9500 . ?
C8 N17 1.402(5) . ?
C9 C12 1.531(10) . ?
C9 C10 1.533(10) . ?
C9 C11 1.537(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.524(7) . ?
C13 C16 1.524(6) . ?
C13 C15 1.547(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N17 C18 1.455(5) . ?
C18 C19 1.513(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N20 1.469(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 N20 1.321(5) . ?
C21 O23 1.333(5) . ?
C21 C38 1.499(6) . ?
N20 C29 1.412(5) . ?
O23 C24 1.397(5) . ?
C24 C29 1.383(6) . ?
C24 C25 1.387(6) . ?
C26 C25 1.376(7) . ?
C26 C27 1.410(7) . ?
C26 H26 0.9500 . ?
C25 C30 1.535(7) . ?
C27 C28 1.401(6) . ?
C27 C34 1.534(7) . ?
C28 C29 1.379(6) . ?
C28 H28 0.9500 . ?
C30 C31 1.520(7) . ?
C30 C33 1.543(7) . ?
C30 C32 1.546(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C36 1.523(7) . ?
C34 C37 1.531(8) . ?
C34 C35 1.548(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 C43 1.539(6) . ?
C39 C44 1.543(7) . ?
C39 C40 1.546(7) . ?
C39 C38 1.575(6) . ?
C38 N42 1.457(5) . ?
C38 H38 1.0000 . ?
C40 C41 1.530(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N42 1.503(6) . ?
C41 C45 1.522(6) . ?
C41 C46 1.538(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N42 C47 1.434(5) . ?
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 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.406(6) . ?
C47 C48 1.418(6) . ?
C48 C49 1.398(6) . ?
C48 C53 1.522(6) . ?
C49 C50 1.378(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.370(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(6) . ?
C51 H51 0.9500 . ?
C52 C56 1.511(6) . ?
C53 C55 1.540(6) . ?
C53 C54 1.549(6) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.535(6) . ?
C56 C58 1.536(6) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
P61 O62 1.629(3) . ?
P61 N77 1.680(3) . ?
O62 C63 1.386(5) . ?
C63 C64 1.384(6) . ?
C63 C68 1.389(6) . ?
C64 C65 1.392(6) . ?
C64 C69 1.542(6) . ?
C65 C66 1.394(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.391(6) . ?
C66 C73 1.546(6) . ?
C67 C68 1.365(6) . ?
C67 H67 0.9500 . ?
C68 N77 1.415(5) . ?
C69 C72 1.524(6) . ?
C69 C71 1.530(7) . ?
C69 C70 1.538(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C76B 1.405(15) . ?
C73 C76A 1.417(10) . ?
C73 C74B 1.461(13) . ?
C73 C75B 1.463(12) . ?
C73 C74A 1.539(11) . ?
C73 C75A 1.624(10) . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C76A H76A 0.9500 . ?
C76A H76B 0.9500 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C76B H76C 0.9500 . ?
C76B H76D 0.9500 . ?
N77 C78 1.456(5) . ?
C78 C79 1.514(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 N80 1.475(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
N80 C88 1.316(5) . ?
N80 C81 1.414(5) . ?
C81 C86 1.356(6) . ?
C81 C82 1.392(5) . ?
C82 C83 1.390(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.410(6) . ?
C83 C89 1.539(6) . ?
C84 C85 1.395(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.383(6) . ?
C85 C93 1.534(6) . ?
C86 O87 1.398(5) . ?
O87 C88 1.331(5) . ?
C88 C97 1.495(6) . ?
C89 C90 1.520(6) . ?
C89 C92 1.533(7) . ?
C89 C91 1.539(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C94 C93 1.543(7) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C93 1.519(7) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C93 1.542(7) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 N101 1.461(5) . ?
C97 C102 1.582(6) . ?
C97 H97 1.0000 . ?
C99 C105 1.530(6) . ?
C99 C102 1.552(6) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
N101 C108 1.439(5) . ?
N101 C105 1.493(5) . ?
C102 C104 1.515(7) . ?
C102 C103 1.535(6) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C106 1.517(6) . ?
C105 C107 1.530(7) . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 C113 1.408(6) . ?
C108 C109 1.413(6) . ?
C109 C110 1.395(6) . ?
C109 C114 1.519(6) . ?
C110 C111 1.384(6) . ?
C110 H110 0.9500 . ?
C111 C112 1.368(6) . ?
C111 H111 0.9500 . ?
C112 C113 1.396(6) . ?
C112 H112 0.9500 . ?
C113 C117 1.516(6) . ?
C114 C115 1.536(6) . ?
C114 C116 1.538(6) . ?
C114 H114 1.0000 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C117 C119 1.524(7) . ?
C117 C118 1.539(7) . ?
C117 H117 1.0000 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C124 C125 1.359(8) . ?
C124 C129 1.386(8) . ?
C124 H124 0.9500 . ?
C125 C126 1.368(8) . ?
C125 H125 0.9500 . ?
C126 C127 1.383(8) . ?
C126 H126 0.9500 . ?
C127 C128 1.387(8) . ?
C127 H127 0.9500 . ?
C128 C129 1.369(8) . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C130 C131 1.341(10) . ?
C130 C135 1.350(9) . ?
C130 H130 0.9500 . ?
C131 C132 1.346(10) . ?
C131 H131 0.9500 . ?
C132 C133 1.312(11) . ?
C132 H132 0.9500 . ?
C133 C134 1.359(11) . ?
C133 H133 0.9500 . ?
C134 C135 1.381(11) . ?
C134 H134 0.9500 . ?
C135 H135 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 P1 N17 92.44(17) . . ?
O2 P1 Cl1 96.20(12) . . ?
N17 P1 Cl1 100.79(13) . . ?
C3 O2 P1 113.1(3) . . ?
C8 C3 C4 122.2(4) . . ?
C8 C3 O2 111.9(4) . . ?
C4 C3 O2 125.8(4) . . ?
C3 C4 C5 115.2(4) . . ?
C3 C4 C9 119.8(5) . . ?
C5 C4 C9 125.0(5) . . ?
C7 C6 C5 118.1(4) . . ?
C7 C6 C13 121.3(4) . . ?
C5 C6 C13 120.5(4) . . ?
C4 C5 C6 124.4(4) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C8 C7 C6 118.2(4) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C3 C8 C7 121.8(4) . . ?
C3 C8 N17 110.6(4) . . ?
C7 C8 N17 127.5(4) . . ?
C12 C9 C10 109.0(6) . . ?
C12 C9 C11 110.2(6) . . ?
C10 C9 C11 112.3(7) . . ?
C12 C9 C4 108.9(6) . . ?
C10 C9 C4 107.3(6) . . ?
C11 C9 C4 109.0(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C6 112.6(4) . . ?
C14 C13 C16 107.7(4) . . ?
C6 C13 C16 112.4(4) . . ?
C14 C13 C15 108.6(4) . . ?
C6 C13 C15 107.7(4) . . ?
C16 C13 C15 107.7(4) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 N17 C18 119.9(3) . . ?
C8 N17 P1 111.4(3) . . ?
C18 N17 P1 127.4(3) . . ?
N17 C18 C19 112.3(3) . . ?
N17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.1 . . ?
N17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N20 C19 C18 110.1(3) . . ?
N20 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
N20 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.2 . . ?
N20 C21 O23 110.4(4) . . ?
N20 C21 C38 128.5(4) . . ?
O23 C21 C38 119.9(4) . . ?
C21 N20 C29 108.8(3) . . ?
C21 N20 C19 128.1(3) . . ?
C29 N20 C19 122.6(4) . . ?
C21 O23 C24 107.8(3) . . ?
C29 C24 C25 123.5(4) . . ?
C29 C24 O23 107.6(4) . . ?
C25 C24 O23 128.9(4) . . ?
C25 C26 C27 125.9(4) . . ?
C25 C26 H26 117.1 . . ?
C27 C26 H26 117.1 . . ?
C26 C25 C24 112.8(5) . . ?
C26 C25 C30 124.8(4) . . ?
C24 C25 C30 122.5(4) . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 C34 118.5(5) . . ?
C26 C27 C34 122.3(4) . . ?
C29 C28 C27 115.7(5) . . ?
C29 C28 H28 122.2 . . ?
C27 C28 H28 122.2 . . ?
C28 C29 C24 123.0(4) . . ?
C28 C29 N20 131.6(4) . . ?
C24 C29 N20 105.3(4) . . ?
C31 C30 C25 109.4(4) . . ?
C31 C30 C33 108.4(4) . . ?
C25 C30 C33 111.3(5) . . ?
C31 C30 C32 110.7(5) . . ?
C25 C30 C32 109.2(4) . . ?
C33 C30 C32 107.7(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C34 C37 110.6(5) . . ?
C36 C34 C27 109.7(4) . . ?
C37 C34 C27 107.9(4) . . ?
C36 C34 C35 107.7(4) . . ?
C37 C34 C35 109.6(5) . . ?
C27 C34 C35 111.4(5) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C39 C44 108.0(4) . . ?
C43 C39 C40 111.5(4) . . ?
C44 C39 C40 111.1(4) . . ?
C43 C39 C38 115.5(4) . . ?
C44 C39 C38 108.5(4) . . ?
C40 C39 C38 102.3(3) . . ?
N42 C38 C21 106.5(3) . . ?
N42 C38 C39 107.4(3) . . ?
C21 C38 C39 117.6(3) . . ?
N42 C38 H38 108.4 . . ?
C21 C38 H38 108.4 . . ?
C39 C38 H38 108.4 . . ?
C41 C40 C39 108.2(4) . . ?
C41 C40 H40A 110.1 . . ?
C39 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
N42 C41 C45 111.3(4) . . ?
N42 C41 C40 102.1(4) . . ?
C45 C41 C40 112.6(4) . . ?
N42 C41 C46 110.8(4) . . ?
C45 C41 C46 108.5(4) . . ?
C40 C41 C46 111.3(4) . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C47 N42 C38 118.7(3) . . ?
C47 N42 C41 124.8(3) . . ?
C38 N42 C41 111.7(3) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 120.4(4) . . ?
C52 C47 N42 119.4(4) . . ?
C48 C47 N42 120.2(4) . . ?
C49 C48 C47 118.0(4) . . ?
C49 C48 C53 118.1(4) . . ?
C47 C48 C53 123.9(4) . . ?
C50 C49 C48 121.3(4) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C51 C50 C49 119.7(4) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 122.0(4) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C51 C52 C47 118.6(4) . . ?
C51 C52 C56 119.0(4) . . ?
C47 C52 C56 122.3(4) . . ?
C48 C53 C55 111.6(4) . . ?
C48 C53 C54 111.6(4) . . ?
C55 C53 C54 109.4(4) . . ?
C48 C53 H53 108.0 . . ?
C55 C53 H53 108.0 . . ?
C54 C53 H53 108.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 C57 111.0(4) . . ?
C52 C56 C58 112.3(4) . . ?
C57 C56 C58 109.4(4) . . ?
C52 C56 H56 108.0 . . ?
C57 C56 H56 108.0 . . ?
C58 C56 H56 108.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O62 P61 N77 92.69(16) . . ?
O62 P61 Cl3 95.44(12) . . ?
N77 P61 Cl3 101.13(13) . . ?
C63 O62 P61 112.9(2) . . ?
C64 C63 O62 125.1(4) . . ?
C64 C63 C68 122.1(4) . . ?
O62 C63 C68 112.8(4) . . ?
C63 C64 C65 115.4(4) . . ?
C63 C64 C69 121.3(4) . . ?
C65 C64 C69 123.2(4) . . ?
C64 C65 C66 123.5(4) . . ?
C64 C65 H65 118.2 . . ?
C66 C65 H65 118.2 . . ?
C67 C66 C65 118.8(4) . . ?
C67 C66 C73 121.2(4) . . ?
C65 C66 C73 120.0(4) . . ?
C68 C67 C66 118.8(4) . . ?
C68 C67 H67 120.6 . . ?
C66 C67 H67 120.6 . . ?
C67 C68 C63 121.3(4) . . ?
C67 C68 N77 129.2(4) . . ?
C63 C68 N77 109.4(4) . . ?
C72 C69 C71 108.3(4) . . ?
C72 C69 C70 107.7(4) . . ?
C71 C69 C70 111.0(4) . . ?
C72 C69 C64 112.2(4) . . ?
C71 C69 C64 109.4(3) . . ?
C70 C69 C64 108.3(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C76B C73 C74B 106.0(11) . . ?
C76B C73 C75B 114.5(10) . . ?
C74B C73 C75B 112.6(8) . . ?
C76A C73 C74A 109.5(7) . . ?
C76B C73 C66 105.3(8) . . ?
C76A C73 C66 113.2(6) . . ?
C74B C73 C66 107.4(6) . . ?
C75B C73 C66 110.4(6) . . ?
C74A C73 C66 115.6(5) . . ?
C76A C73 C75A 104.2(7) . . ?
C74A C73 C75A 102.2(6) . . ?
C66 C73 C75A 111.0(5) . . ?
C73 C74A H74A 109.5 . . ?
C73 C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C73 C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C73 C75A H75A 109.5 . . ?
C73 C75A H75B 109.5 . . ?
H75A C75A H75B 109.5 . . ?
C73 C75A H75C 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C73 C76A H76A 120.0 . . ?
C73 C76A H76B 120.0 . . ?
H76A C76A H76B 120.0 . . ?
C73 C74B H74D 109.5 . . ?
C73 C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C73 C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C73 C75B H75D 109.5 . . ?
C73 C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
C73 C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C73 C76B H76C 120.0 . . ?
C73 C76B H76D 120.0 . . ?
H76C C76B H76D 120.0 . . ?
C68 N77 C78 119.2(3) . . ?
C68 N77 P61 111.9(3) . . ?
C78 N77 P61 126.9(3) . . ?
N77 C78 C79 111.6(3) . . ?
N77 C78 H78A 109.3 . . ?
C79 C78 H78A 109.3 . . ?
N77 C78 H78B 109.3 . . ?
C79 C78 H78B 109.3 . . ?
H78A C78 H78B 108.0 . . ?
N80 C79 C78 110.0(3) . . ?
N80 C79 H79A 109.7 . . ?
C78 C79 H79A 109.7 . . ?
N80 C79 H79B 109.7 . . ?
C78 C79 H79B 109.7 . . ?
H79A C79 H79B 108.2 . . ?
C88 N80 C81 108.3(3) . . ?
C88 N80 C79 128.0(3) . . ?
C81 N80 C79 123.2(3) . . ?
C86 C81 C82 123.1(4) . . ?
C86 C81 N80 105.7(3) . . ?
C82 C81 N80 131.1(4) . . ?
C83 C82 C81 115.4(4) . . ?
C83 C82 H82 122.3 . . ?
C81 C82 H82 122.3 . . ?
C82 C83 C84 120.1(4) . . ?
C82 C83 C89 118.9(4) . . ?
C84 C83 C89 121.0(4) . . ?
C85 C84 C83 124.3(4) . . ?
C85 C84 H84 117.9 . . ?
C83 C84 H84 117.9 . . ?
C86 C85 C84 113.0(4) . . ?
C86 C85 C93 123.2(4) . . ?
C84 C85 C93 123.8(4) . . ?
C81 C86 C85 124.2(4) . . ?
C81 C86 O87 108.3(3) . . ?
C85 C86 O87 127.6(4) . . ?
C88 O87 C86 107.0(3) . . ?
N80 C88 O87 110.7(3) . . ?
N80 C88 C97 128.8(4) . . ?
O87 C88 C97 119.7(3) . . ?
C90 C89 C92 109.5(4) . . ?
C90 C89 C83 112.6(4) . . ?
C92 C89 C83 108.4(4) . . ?
C90 C89 C91 107.9(4) . . ?
C92 C89 C91 109.5(4) . . ?
C83 C89 C91 108.8(4) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N101 C97 C88 106.9(3) . . ?
N101 C97 C102 106.8(3) . . ?
C88 C97 C102 118.1(3) . . ?
N101 C97 H97 108.3 . . ?
C88 C97 H97 108.3 . . ?
C102 C97 H97 108.3 . . ?
C105 C99 C102 108.3(3) . . ?
C105 C99 H99A 110.0 . . ?
C102 C99 H99A 110.0 . . ?
C105 C99 H99B 110.0 . . ?
C102 C99 H99B 110.0 . . ?
H99A C99 H99B 108.4 . . ?
C108 N101 C97 118.8(3) . . ?
C108 N101 C105 123.4(3) . . ?
C97 N101 C105 112.5(3) . . ?
C104 C102 C103 107.7(4) . . ?
C104 C102 C99 111.6(4) . . ?
C103 C102 C99 111.3(4) . . ?
C104 C102 C97 108.9(4) . . ?
C103 C102 C97 115.5(4) . . ?
C99 C102 C97 101.8(3) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C102 C104 H10G 109.5 . . ?
C102 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C102 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
N101 C105 C106 111.7(4) . . ?
N101 C105 C99 101.8(3) . . ?
C106 C105 C99 112.1(4) . . ?
N101 C105 C107 111.2(4) . . ?
C106 C105 C107 108.5(4) . . ?
C99 C105 C107 111.4(4) . . ?
C105 C106 H10J 109.5 . . ?
C105 C106 H10K 109.5 . . ?
H10J C106 H10K 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C105 C107 H10M 109.5 . . ?
C105 C107 H10N 109.5 . . ?
H10M C107 H10N 109.5 . . ?
C105 C107 H10O 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C113 C108 C109 119.8(4) . . ?
C113 C108 N101 118.6(4) . . ?
C109 C108 N101 121.5(4) . . ?
C110 C109 C108 119.0(4) . . ?
C110 C109 C114 118.2(4) . . ?
C108 C109 C114 122.8(4) . . ?
C111 C110 C109 120.7(4) . . ?
C111 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C112 C111 C110 120.4(4) . . ?
C112 C111 H111 119.8 . . ?
C110 C111 H111 119.8 . . ?
C111 C112 C113 121.1(4) . . ?
C111 C112 H112 119.5 . . ?
C113 C112 H112 119.5 . . ?
C112 C113 C108 119.0(4) . . ?
C112 C113 C117 118.0(4) . . ?
C108 C113 C117 123.0(4) . . ?
C109 C114 C115 110.7(4) . . ?
C109 C114 C116 112.4(4) . . ?
C115 C114 C116 108.7(4) . . ?
C109 C114 H114 108.3 . . ?
C115 C114 H114 108.3 . . ?
C116 C114 H114 108.3 . . ?
C114 C115 H11D 109.5 . . ?
C114 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C114 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C114 C116 H11G 109.5 . . ?
C114 C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
C114 C116 H11I 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C113 C117 C119 111.6(4) . . ?
C113 C117 C118 111.1(4) . . ?
C119 C117 C118 110.6(4) . . ?
C113 C117 H117 107.8 . . ?
C119 C117 H117 107.8 . . ?
C118 C117 H117 107.8 . . ?
C117 C118 H11J 109.5 . . ?
C117 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C117 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C117 C119 H11M 109.5 . . ?
C117 C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C117 C119 H11O 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
C125 C124 C129 121.8(6) . . ?
C125 C124 H124 119.1 . . ?
C129 C124 H124 119.1 . . ?
C124 C125 C126 119.0(6) . . ?
C124 C125 H125 120.5 . . ?
C126 C125 H125 120.5 . . ?
C125 C126 C127 121.0(6) . . ?
C125 C126 H126 119.5 . . ?
C127 C126 H126 119.5 . . ?
C126 C127 C128 118.9(6) . . ?
C126 C127 H127 120.5 . . ?
C128 C127 H127 120.5 . . ?
C129 C128 C127 120.6(6) . . ?
C129 C128 H128 119.7 . . ?
C127 C128 H128 119.7 . . ?
C128 C129 C124 118.6(5) . . ?
C128 C129 H129 120.7 . . ?
C124 C129 H129 120.7 . . ?
C131 C130 C135 119.1(7) . . ?
C131 C130 H130 120.5 . . ?
C135 C130 H130 120.5 . . ?
C130 C131 C132 121.4(7) . . ?
C130 C131 H131 119.3 . . ?
C132 C131 H131 119.3 . . ?
C133 C132 C131 120.3(8) . . ?
C133 C132 H132 119.9 . . ?
C131 C132 H132 119.9 . . ?
C132 C133 C134 120.7(8) . . ?
C132 C133 H133 119.7 . . ?
C134 C133 H133 119.7 . . ?
C133 C134 C135 118.9(7) . . ?
C133 C134 H134 120.5 . . ?
C135 C134 H134 120.5 . . ?
C130 C135 C134 119.6(7) . . ?
C130 C135 H135 120.2 . . ?
C134 C135 H135 120.2 . . ?
C95 C93 C85 111.6(4) . . ?
C95 C93 C96 108.6(4) . . ?
C85 C93 C96 109.0(4) . . ?
C95 C93 C94 109.5(5) . . ?
C85 C93 C94 108.6(4) . . ?
C96 C93 C94 109.5(4) . . ?

_refine_diff_density_max         1.195
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_RomanTA38b
_database_code_depnum_ccdc_archive 'CCDC 2097394'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            RomanTA38b
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H90 N4 O6 P2 [+ solvent]'
_chemical_formula_sum            'C62 H90 N4 O6 P2 [+ solvent]'
_chemical_formula_weight         1049.31

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9645(13)
_cell_length_b                   18.8511(16)
_cell_length_c                   23.0465(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.497(2)
_cell_angle_gamma                90
_cell_volume                     6914.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    11376
_cell_measurement_theta_min      1.397
_cell_measurement_theta_max      24.434

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.108
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            47880
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.397
_diffrn_reflns_theta_max         24.434
_diffrn_reflns_theta_full        24.434
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11376
_reflns_number_gt                4819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1594P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11376
_refine_ls_number_parameters     822
_refine_ls_number_restraints     1032
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2843
_refine_ls_wR_factor_gt          0.2026
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.935
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.48877(9) 0.89405(7) 0.37741(6) 0.0711(4) Uani 1 1 d . U . . .
H1 H 0.526(3) 0.895(2) 0.433(2) 0.097(15) Uiso 1 1 d . . . . .
P2 P 0.28478(9) 0.59742(7) 0.31202(6) 0.0718(4) Uani 1 1 d . U . . .
O1 O 0.5685(2) 0.90118(16) 0.34058(13) 0.0716(9) Uani 1 1 d . U . . .
O2 O 0.4225(2) 0.94683(18) 0.36992(15) 0.0884(11) Uani 1 1 d . U . . .
O3 O 0.27110(19) 0.59062(17) 0.37971(12) 0.0704(9) Uani 1 1 d . U . . .
O4 O 0.3719(2) 0.60284(18) 0.29710(16) 0.0874(10) Uani 1 1 d . U . . .
O5 O 0.1892(2) 0.75341(16) 0.20660(13) 0.0695(9) Uani 1 1 d . U . . .
O6 O 0.13966(18) 0.66281(15) 0.29986(12) 0.0639(8) Uani 1 1 d . U . . .
N1 N 0.4665(2) 0.81220(19) 0.35766(15) 0.0642(10) Uani 1 1 d . U . . .
N2 N 0.2286(2) 0.52897(18) 0.29111(15) 0.0641(10) Uani 1 1 d . U . . .
N3 N 0.1879(2) 0.63296(19) 0.18832(14) 0.0587(7) Uani 1 1 d . U . . .
N4 N 0.2512(2) 0.73826(19) 0.32597(15) 0.0629(10) Uani 1 1 d . U . . .
C1 C 0.6499(3) 0.8284(3) 0.2753(2) 0.0662(12) Uani 1 1 d . U . . .
C2 C 0.5845(3) 0.8384(2) 0.30990(19) 0.0622(12) Uani 1 1 d . U . . .
C3 C 0.5252(3) 0.7863(3) 0.31923(19) 0.0610(12) Uani 1 1 d . U . . .
C4 C 0.5282(3) 0.7211(2) 0.2934(2) 0.0652(12) Uani 1 1 d . U . . .
H4 H 0.4865 0.6863 0.2988 0.078 Uiso 1 1 calc R U . . .
C5 C 0.5949(3) 0.7071(2) 0.2586(2) 0.0677(13) Uani 1 1 d . U . . .
C6 C 0.6529(3) 0.7607(3) 0.2511(2) 0.0726(13) Uani 1 1 d . U . . .
H6 H 0.6979 0.7504 0.2279 0.087 Uiso 1 1 calc R U . . .
C7 C 0.7149(3) 0.8870(3) 0.2662(2) 0.0801(15) Uani 1 1 d . U . . .
C8 C 0.7635(4) 0.9040(3) 0.3249(3) 0.1066(19) Uani 1 1 d . U . . .
H8A H 0.8087 0.9378 0.3188 0.160 Uiso 1 1 calc R U . . .
H8B H 0.7877 0.8603 0.3420 0.160 Uiso 1 1 calc R U . . .
H8C H 0.7251 0.9248 0.3514 0.160 Uiso 1 1 calc R U . . .
C9 C 0.6700(4) 0.9534(3) 0.2413(2) 0.0969(18) Uani 1 1 d . U . . .
H9A H 0.6320 0.9714 0.2693 0.145 Uiso 1 1 calc R U . . .
H9B H 0.6376 0.9414 0.2047 0.145 Uiso 1 1 calc R U . . .
H9C H 0.7116 0.9898 0.2340 0.145 Uiso 1 1 calc R U . . .
C10 C 0.7770(4) 0.8630(4) 0.2234(3) 0.128(2) Uani 1 1 d . U . . .
H10A H 0.8147 0.9024 0.2157 0.192 Uiso 1 1 calc R U . . .
H10B H 0.7463 0.8483 0.1869 0.192 Uiso 1 1 calc R U . . .
H10C H 0.8100 0.8230 0.2400 0.192 Uiso 1 1 calc R U . . .
C11 C 0.6007(4) 0.6344(3) 0.2309(3) 0.0874(16) Uani 1 1 d . U . . .
C12 C 0.6793(6) 0.6262(4) 0.1979(4) 0.122(4) Uani 0.869(9) 1 d . U P A 1
H12A H 0.6774 0.6604 0.1657 0.183 Uiso 0.869(9) 1 calc R U P A 1
H12B H 0.6817 0.5780 0.1823 0.183 Uiso 0.869(9) 1 calc R U P A 1
H12C H 0.7292 0.6352 0.2243 0.183 Uiso 0.869(9) 1 calc R U P A 1
C12A C 0.604(4) 0.640(3) 0.163(2) 0.115(13) Uani 0.131(9) 1 d . U P A 2
H12D H 0.5546 0.6666 0.1467 0.172 Uiso 0.131(9) 1 calc R U P A 2
H12E H 0.6031 0.5923 0.1462 0.172 Uiso 0.131(9) 1 calc R U P A 2
H12F H 0.6551 0.6647 0.1541 0.172 Uiso 0.131(9) 1 calc R U P A 2
C13 C 0.5224(5) 0.6202(4) 0.1902(4) 0.116(3) Uani 0.869(9) 1 d . U P A 1
H13A H 0.4723 0.6241 0.2121 0.174 Uiso 0.869(9) 1 calc R U P A 1
H13B H 0.5254 0.5723 0.1740 0.174 Uiso 0.869(9) 1 calc R U P A 1
H13C H 0.5191 0.6550 0.1586 0.174 Uiso 0.869(9) 1 calc R U P A 1
C13A C 0.529(4) 0.585(3) 0.239(3) 0.109(13) Uani 0.131(9) 1 d . U P A 2
H13D H 0.5339 0.5667 0.2790 0.164 Uiso 0.131(9) 1 calc R U P A 2
H13E H 0.5313 0.5451 0.2117 0.164 Uiso 0.131(9) 1 calc R U P A 2
H13F H 0.4759 0.6102 0.2317 0.164 Uiso 0.131(9) 1 calc R U P A 2
C14 C 0.6054(6) 0.5769(4) 0.2794(4) 0.126(3) Uani 0.869(9) 1 d . U P A 1
H14A H 0.6562 0.5842 0.3054 0.189 Uiso 0.869(9) 1 calc R U P A 1
H14B H 0.6071 0.5298 0.2617 0.189 Uiso 0.869(9) 1 calc R U P A 1
H14C H 0.5557 0.5806 0.3017 0.189 Uiso 0.869(9) 1 calc R U P A 1
C14A C 0.683(3) 0.602(2) 0.255(2) 0.096(12) Uani 0.131(9) 1 d . U P A 2
H14D H 0.7259 0.6390 0.2609 0.144 Uiso 0.131(9) 1 calc R U P A 2
H14E H 0.7015 0.5661 0.2282 0.144 Uiso 0.131(9) 1 calc R U P A 2
H14F H 0.6752 0.5793 0.2929 0.144 Uiso 0.131(9) 1 calc R U P A 2
C15 C 0.3899(3) 0.7734(3) 0.36778(19) 0.0636(12) Uani 1 1 d . U . . .
H15A H 0.3675 0.7910 0.4040 0.076 Uiso 1 1 calc R U . . .
H15B H 0.4034 0.7225 0.3732 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3236(3) 0.7817(2) 0.31789(19) 0.0613(12) Uani 1 1 d . U . . .
H16A H 0.3062 0.8320 0.3147 0.074 Uiso 1 1 calc R U . . .
H16B H 0.3475 0.7681 0.2811 0.074 Uiso 1 1 calc R U . . .
C17 C 0.2276(3) 0.6764(2) 0.2894(2) 0.0632(12) Uani 1 1 d . U . . .
C18 C 0.2205(3) 0.5317(2) 0.3903(2) 0.0631(12) Uani 1 1 d . U . . .
C19 C 0.1977(3) 0.5117(3) 0.44421(19) 0.0699(13) Uani 1 1 d . U . . .
C20 C 0.1494(3) 0.4503(3) 0.4435(2) 0.0695(13) Uani 1 1 d . U . . .
H20 H 0.1326 0.4335 0.4797 0.083 Uiso 1 1 calc R U . . .
C21 C 0.1236(3) 0.4111(3) 0.39361(19) 0.0681(12) Uani 1 1 d D U . . .
C22 C 0.1474(3) 0.4368(3) 0.3402(2) 0.0642(12) Uani 1 1 d . U . . .
H22 H 0.1297 0.4128 0.3051 0.077 Uiso 1 1 calc R U . . .
C23 C 0.1953(3) 0.4953(3) 0.33869(18) 0.0617(12) Uani 1 1 d . U . . .
C24 C 0.2239(4) 0.5543(3) 0.4994(2) 0.0898(16) Uani 1 1 d . U . . .
C25 C 0.1901(5) 0.5188(4) 0.5531(2) 0.130(2) Uani 1 1 d . U . . .
H25A H 0.1286 0.5164 0.5479 0.195 Uiso 1 1 calc R U . . .
H25B H 0.2070 0.5468 0.5879 0.195 Uiso 1 1 calc R U . . .
H25C H 0.2131 0.4708 0.5576 0.195 Uiso 1 1 calc R U . . .
C26 C 0.1895(4) 0.6288(3) 0.4936(2) 0.109(2) Uani 1 1 d . U . . .
H26A H 0.2120 0.6522 0.4602 0.163 Uiso 1 1 calc R U . . .
H26B H 0.2060 0.6556 0.5292 0.163 Uiso 1 1 calc R U . . .
H26C H 0.1280 0.6270 0.4878 0.163 Uiso 1 1 calc R U . . .
C27 C 0.3197(4) 0.5576(4) 0.5083(3) 0.128(2) Uani 1 1 d . U . . .
H27A H 0.3423 0.5096 0.5144 0.191 Uiso 1 1 calc R U . . .
H27B H 0.3362 0.5868 0.5425 0.191 Uiso 1 1 calc R U . . .
H27C H 0.3422 0.5786 0.4739 0.191 Uiso 1 1 calc R U . . .
C28 C 0.0730(5) 0.3426(4) 0.3962(3) 0.079(2) Uani 0.849(8) 1 d D U P B 1
C28A C 0.0694(17) 0.3446(12) 0.3938(12) 0.081(7) Uani 0.151(8) 1 d D U P B 2
C29 C 0.1232(5) 0.2827(4) 0.3700(4) 0.110(3) Uani 0.849(8) 1 d D U P B 1
H29A H 0.1296 0.2928 0.3289 0.165 Uiso 0.849(8) 1 calc R U P B 1
H29B H 0.0933 0.2376 0.3733 0.165 Uiso 0.849(8) 1 calc R U P B 1
H29C H 0.1788 0.2792 0.3911 0.165 Uiso 0.849(8) 1 calc R U P B 1
C29A C 0.045(2) 0.3202(19) 0.3313(11) 0.093(11) Uani 0.151(8) 1 d D U P B 2
H29D H 0.0280 0.3613 0.3072 0.140 Uiso 0.151(8) 1 calc R U P B 2
H29E H -0.0018 0.2865 0.3312 0.140 Uiso 0.151(8) 1 calc R U P B 2
H29F H 0.0933 0.2970 0.3155 0.140 Uiso 0.151(8) 1 calc R U P B 2
C30 C -0.0119(5) 0.3520(4) 0.3619(3) 0.106(3) Uani 0.849(8) 1 d D U P B 1
H30A H -0.0408 0.3931 0.3769 0.160 Uiso 0.849(8) 1 calc R U P B 1
H30B H -0.0460 0.3093 0.3660 0.160 Uiso 0.849(8) 1 calc R U P B 1
H30C H -0.0033 0.3595 0.3207 0.160 Uiso 0.849(8) 1 calc R U P B 1
C30A C -0.0103(19) 0.3642(18) 0.4222(18) 0.097(11) Uani 0.151(8) 1 d D U P B 2
H30D H 0.0040 0.3773 0.4630 0.146 Uiso 0.151(8) 1 calc R U P B 2
H30E H -0.0487 0.3236 0.4205 0.146 Uiso 0.151(8) 1 calc R U P B 2
H30F H -0.0376 0.4045 0.4016 0.146 Uiso 0.151(8) 1 calc R U P B 2
C31 C 0.0565(6) 0.3215(4) 0.4579(3) 0.109(3) Uani 0.849(8) 1 d D U P B 1
H31A H 0.1101 0.3164 0.4813 0.163 Uiso 0.849(8) 1 calc R U P B 1
H31B H 0.0261 0.2763 0.4571 0.163 Uiso 0.849(8) 1 calc R U P B 1
H31C H 0.0226 0.3582 0.4750 0.163 Uiso 0.849(8) 1 calc R U P B 1
C31A C 0.119(3) 0.2883(17) 0.4285(18) 0.117(12) Uani 0.151(8) 1 d D U P B 2
H31D H 0.1098 0.2421 0.4097 0.175 Uiso 0.151(8) 1 calc R U P B 2
H31E H 0.1007 0.2863 0.4681 0.175 Uiso 0.151(8) 1 calc R U P B 2
H31F H 0.1791 0.3001 0.4304 0.175 Uiso 0.151(8) 1 calc R U P B 2
C32 C 0.1942(4) 0.5111(3) 0.23092(19) 0.0876(16) Uani 1 1 d . U . . .
H32A H 0.2141 0.4632 0.2211 0.105 Uiso 1 1 calc R U . . .
H32B H 0.1321 0.5091 0.2303 0.105 Uiso 1 1 calc R U . . .
C33 C 0.2172(4) 0.5615(2) 0.1850(2) 0.0775(15) Uani 1 1 d . U . . .
H33A H 0.2793 0.5628 0.1857 0.093 Uiso 1 1 calc R U . . .
H33B H 0.1959 0.5420 0.1468 0.093 Uiso 1 1 calc R U . . .
C34 C 0.1128(3) 0.6622(3) 0.16385(18) 0.0621(12) Uani 1 1 d . U . . .
C35 C 0.0456(3) 0.6302(3) 0.13335(18) 0.0626(12) Uani 1 1 d . U . . .
H35 H 0.0444 0.5805 0.1265 0.075 Uiso 1 1 calc R U . . .
C36 C -0.0207(3) 0.6740(3) 0.11302(18) 0.0687(13) Uani 1 1 d . U . . .
C37 C -0.0174(3) 0.7469(3) 0.12472(19) 0.0686(13) Uani 1 1 d . U . . .
H37 H -0.0641 0.7753 0.1112 0.082 Uiso 1 1 calc R U . . .
C38 C 0.0506(3) 0.7803(3) 0.15510(18) 0.0606(11) Uani 1 1 d . U . . .
C39 C 0.1141(3) 0.7343(3) 0.17462(19) 0.0608(11) Uani 1 1 d . U . . .
C40 C -0.0989(3) 0.6416(3) 0.0787(2) 0.0794(14) Uani 1 1 d . U . . .
C41 C -0.0747(7) 0.6142(7) 0.0248(4) 0.108(5) Uani 0.644(12) 1 d . U P C 1
H41A H -0.0537 0.6529 0.0015 0.163 Uiso 0.644(12) 1 calc R U P C 1
H41B H -0.1234 0.5921 0.0034 0.163 Uiso 0.644(12) 1 calc R U P C 1
H41C H -0.0303 0.5787 0.0324 0.163 Uiso 0.644(12) 1 calc R U P C 1
C41A C -0.1168(11) 0.6834(9) 0.0212(6) 0.085(6) Uani 0.356(12) 1 d . U P C 2
H41D H -0.1385 0.7306 0.0298 0.127 Uiso 0.356(12) 1 calc R U P C 2
H41E H -0.1585 0.6579 -0.0043 0.127 Uiso 0.356(12) 1 calc R U P C 2
H41F H -0.0647 0.6883 0.0018 0.127 Uiso 0.356(12) 1 calc R U P C 2
C42 C -0.1717(6) 0.6996(5) 0.0680(6) 0.117(5) Uani 0.644(12) 1 d . U P C 1
H42A H -0.1811 0.7230 0.1049 0.175 Uiso 0.644(12) 1 calc R U P C 1
H42B H -0.2236 0.6764 0.0526 0.175 Uiso 0.644(12) 1 calc R U P C 1
H42C H -0.1549 0.7350 0.0401 0.175 Uiso 0.644(12) 1 calc R U P C 1
C42A C -0.1657(15) 0.6336(16) 0.1132(9) 0.125(8) Uani 0.356(12) 1 d . U P C 2
H42D H -0.1449 0.6155 0.1515 0.188 Uiso 0.356(12) 1 calc R U P C 2
H42E H -0.2064 0.6001 0.0947 0.188 Uiso 0.356(12) 1 calc R U P C 2
H42F H -0.1929 0.6796 0.1178 0.188 Uiso 0.356(12) 1 calc R U P C 2
C43 C -0.1366(8) 0.5831(6) 0.1166(5) 0.095(3) Uani 0.644(12) 1 d . U P C 1
H43A H -0.0932 0.5477 0.1278 0.143 Uiso 0.644(12) 1 calc R U P C 1
H43B H -0.1837 0.5599 0.0942 0.143 Uiso 0.644(12) 1 calc R U P C 1
H43C H -0.1565 0.6046 0.1517 0.143 Uiso 0.644(12) 1 calc R U P C 1
C43A C -0.0787(13) 0.5624(10) 0.0562(10) 0.113(7) Uani 0.356(12) 1 d . U P C 2
H43D H -0.0278 0.5635 0.0350 0.170 Uiso 0.356(12) 1 calc R U P C 2
H43E H -0.1260 0.5454 0.0302 0.170 Uiso 0.356(12) 1 calc R U P C 2
H43F H -0.0701 0.5304 0.0896 0.170 Uiso 0.356(12) 1 calc R U P C 2
C44 C 0.0547(3) 0.8602(3) 0.1671(2) 0.0683(13) Uani 1 1 d . U . . .
C45 C -0.0210(3) 0.8990(3) 0.1383(2) 0.0890(16) Uani 1 1 d . U . . .
H45A H -0.0222 0.8931 0.0960 0.133 Uiso 1 1 calc R U . . .
H45B H -0.0171 0.9496 0.1480 0.133 Uiso 1 1 calc R U . . .
H45C H -0.0726 0.8794 0.1523 0.133 Uiso 1 1 calc R U . . .
C46 C 0.1320(3) 0.8917(3) 0.1423(3) 0.0995(18) Uani 1 1 d . U . . .
H46A H 0.1827 0.8704 0.1617 0.149 Uiso 1 1 calc R U . . .
H46B H 0.1330 0.9431 0.1486 0.149 Uiso 1 1 calc R U . . .
H46C H 0.1301 0.8818 0.1004 0.149 Uiso 1 1 calc R U . . .
C47 C 0.0583(5) 0.8736(3) 0.2330(2) 0.113(2) Uani 1 1 d . U . . .
H47A H 0.0092 0.8521 0.2489 0.169 Uiso 1 1 calc R U . . .
H47B H 0.0586 0.9247 0.2404 0.169 Uiso 1 1 calc R U . . .
H47C H 0.1096 0.8523 0.2517 0.169 Uiso 1 1 calc R U . . .
C48 C 0.2359(3) 0.6876(2) 0.22206(18) 0.0587(7) Uani 1 1 d . U . . .
H48 H 0.2958 0.6900 0.2124 0.070 Uiso 1 1 calc R U . . .
C49 C 0.1137(3) 0.7161(2) 0.33669(17) 0.0570(11) Uani 1 1 d . U . . .
C50 C 0.0337(3) 0.7224(2) 0.35517(18) 0.0591(11) Uani 1 1 d . U . . .
C51 C 0.0249(3) 0.7834(3) 0.39020(19) 0.0712(13) Uani 1 1 d . U . . .
H51 H -0.0284 0.7917 0.4045 0.085 Uiso 1 1 calc R U . . .
C52 C 0.0885(3) 0.8317(3) 0.4051(2) 0.0729(13) Uani 1 1 d . U . . .
C53 C 0.1682(3) 0.8208(2) 0.38544(19) 0.0651(12) Uani 1 1 d . U . . .
H53 H 0.2133 0.8524 0.3956 0.078 Uiso 1 1 calc R U . . .
C54 C 0.1789(3) 0.7631(2) 0.35115(18) 0.0577(11) Uani 1 1 d . U . . .
C55 C -0.0355(3) 0.6699(3) 0.33941(19) 0.0646(12) Uani 1 1 d . U . . .
C56 C -0.0102(3) 0.5965(3) 0.3621(3) 0.0897(16) Uani 1 1 d . U . . .
H56A H 0.0406 0.5810 0.3445 0.135 Uiso 1 1 calc R U . . .
H56B H -0.0559 0.5629 0.3520 0.135 Uiso 1 1 calc R U . . .
H56C H 0.0008 0.5983 0.4045 0.135 Uiso 1 1 calc R U . . .
C57 C -0.0533(3) 0.6665(3) 0.2730(2) 0.0971(18) Uani 1 1 d . U . . .
H57A H -0.0691 0.7137 0.2581 0.146 Uiso 1 1 calc R U . . .
H57B H -0.0993 0.6331 0.2632 0.146 Uiso 1 1 calc R U . . .
H57C H -0.0027 0.6505 0.2553 0.146 Uiso 1 1 calc R U . . .
C58 C -0.1175(3) 0.6896(3) 0.3655(2) 0.0932(17) Uani 1 1 d . U . . .
H58A H -0.1078 0.6924 0.4080 0.140 Uiso 1 1 calc R U . . .
H58B H -0.1600 0.6534 0.3551 0.140 Uiso 1 1 calc R U . . .
H58C H -0.1371 0.7357 0.3503 0.140 Uiso 1 1 calc R U . . .
C59 C 0.0711(4) 0.8973(3) 0.4412(2) 0.0902(16) Uani 1 1 d D U . . .
C60 C -0.0206(7) 0.8985(9) 0.4564(9) 0.153(7) Uani 0.615(15) 1 d D U P D 1
H60A H -0.0578 0.8966 0.4206 0.230 Uiso 0.615(15) 1 calc R U P D 1
H60B H -0.0312 0.9423 0.4776 0.230 Uiso 0.615(15) 1 calc R U P D 1
H60C H -0.0313 0.8575 0.4809 0.230 Uiso 0.615(15) 1 calc R U P D 1
C60A C 0.057(2) 0.8729(11) 0.5017(6) 0.132(8) Uani 0.385(15) 1 d D U P D 2
H60D H 0.0025 0.8489 0.5014 0.198 Uiso 0.385(15) 1 calc R U P D 2
H60E H 0.0575 0.9140 0.5278 0.198 Uiso 0.385(15) 1 calc R U P D 2
H60F H 0.1018 0.8399 0.5153 0.198 Uiso 0.385(15) 1 calc R U P D 2
C61 C 0.0891(11) 0.9635(5) 0.4034(6) 0.137(6) Uani 0.615(15) 1 d D U P D 1
H61A H 0.1442 0.9584 0.3879 0.206 Uiso 0.615(15) 1 calc R U P D 1
H61B H 0.0888 1.0064 0.4275 0.206 Uiso 0.615(15) 1 calc R U P D 1
H61C H 0.0455 0.9675 0.3712 0.206 Uiso 0.615(15) 1 calc R U P D 1
C61A C -0.0023(15) 0.9374(12) 0.4135(10) 0.130(9) Uani 0.385(15) 1 d D U P D 2
H61D H 0.0103 0.9531 0.3746 0.195 Uiso 0.385(15) 1 calc R U P D 2
H61E H -0.0134 0.9788 0.4374 0.195 Uiso 0.385(15) 1 calc R U P D 2
H61F H -0.0519 0.9066 0.4103 0.195 Uiso 0.385(15) 1 calc R U P D 2
C62 C 0.1275(10) 0.8981(9) 0.4948(6) 0.131(6) Uani 0.615(15) 1 d D U P D 1
H62A H 0.1238 0.8526 0.5150 0.197 Uiso 0.615(15) 1 calc R U P D 1
H62B H 0.1109 0.9365 0.5202 0.197 Uiso 0.615(15) 1 calc R U P D 1
H62C H 0.1854 0.9058 0.4849 0.197 Uiso 0.615(15) 1 calc R U P D 1
C62A C 0.1511(12) 0.9464(10) 0.4505(13) 0.135(9) Uani 0.385(15) 1 d D U P D 2
H62D H 0.2006 0.9172 0.4617 0.203 Uiso 0.385(15) 1 calc R U P D 2
H62E H 0.1429 0.9809 0.4813 0.203 Uiso 0.385(15) 1 calc R U P D 2
H62F H 0.1597 0.9714 0.4142 0.203 Uiso 0.385(15) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O2 1.453(3) . ?
P1 O1 1.591(3) . ?
P1 N1 1.640(4) . ?
P1 H1 1.36(5) . ?
P2 O4 1.463(3) . ?
P2 O3 1.597(3) . ?
P2 N2 1.623(4) . ?
P2 C17 1.802(5) . ?
O1 C2 1.412(5) . ?
O3 C18 1.406(5) . ?
O5 C39 1.404(5) . ?
O5 C48 1.476(5) . ?
O6 C49 1.399(5) . ?
O6 C17 1.465(5) . ?
N1 C3 1.425(5) . ?
N1 C15 1.460(5) . ?
N2 C23 1.407(5) . ?
N2 C32 1.490(6) . ?
N3 C34 1.399(6) . ?
N3 C33 1.429(6) . ?
N3 C48 1.470(5) . ?
N4 C54 1.412(5) . ?
N4 C16 1.439(5) . ?
N4 C17 1.471(5) . ?
C1 C2 1.374(6) . ?
C1 C6 1.397(6) . ?
C1 C7 1.541(7) . ?
C2 C3 1.393(6) . ?
C3 C4 1.368(6) . ?
C4 C5 1.407(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(6) . ?
C5 C11 1.518(7) . ?
C6 H6 0.9500 . ?
C7 C10 1.521(7) . ?
C7 C9 1.532(7) . ?
C7 C8 1.541(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13A 1.50(5) . ?
C11 C14A 1.52(5) . ?
C11 C12 1.526(8) . ?
C11 C13 1.526(10) . ?
C11 C14 1.554(9) . ?
C11 C12A 1.57(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 C16 1.509(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C48 1.582(6) . ?
C18 C19 1.375(6) . ?
C18 C23 1.404(6) . ?
C19 C20 1.391(6) . ?
C19 C24 1.534(7) . ?
C20 C21 1.401(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(6) . ?
C21 C28A 1.523(18) . ?
C21 C28 1.526(7) . ?
C22 C23 1.344(6) . ?
C22 H22 0.9500 . ?
C24 C26 1.511(8) . ?
C24 C27 1.529(8) . ?
C24 C25 1.540(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 C31 1.519(9) . ?
C28 C30 1.525(10) . ?
C28 C29 1.537(9) . ?
C28A C31A 1.516(19) . ?
C28A C30A 1.52(2) . ?
C28A C29A 1.53(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32 C33 1.489(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.375(6) . ?
C34 C39 1.382(6) . ?
C35 C36 1.395(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.401(6) . ?
C36 C40 1.549(7) . ?
C37 C38 1.395(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(6) . ?
C38 C44 1.532(6) . ?
C40 C42A 1.39(2) . ?
C40 C41 1.427(10) . ?
C40 C41A 1.548(15) . ?
C40 C43 1.558(11) . ?
C40 C42 1.600(11) . ?
C40 C43A 1.622(19) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44 C45 1.520(7) . ?
C44 C46 1.521(7) . ?
C44 C47 1.536(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C49 C50 1.384(6) . ?
C49 C54 1.387(6) . ?
C50 C51 1.418(6) . ?
C50 C55 1.505(6) . ?
C51 C52 1.387(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.399(6) . ?
C52 C59 1.529(7) . ?
C53 C54 1.363(6) . ?
C53 H53 0.9500 . ?
C55 C56 1.524(6) . ?
C55 C58 1.528(6) . ?
C55 C57 1.536(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C62 1.469(11) . ?
C59 C61A 1.495(14) . ?
C59 C60A 1.501(14) . ?
C59 C60 1.531(11) . ?
C59 C61 1.562(12) . ?
C59 C62A 1.578(15) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 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
O2 P1 O1 119.0(2) . . ?
O2 P1 N1 118.1(2) . . ?
O1 P1 N1 95.53(18) . . ?
O2 P1 H1 111.3(18) . . ?
O1 P1 H1 101.2(19) . . ?
N1 P1 H1 109.6(18) . . ?
O4 P2 O3 116.1(2) . . ?
O4 P2 N2 120.0(2) . . ?
O3 P2 N2 96.41(18) . . ?
O4 P2 C17 110.1(2) . . ?
O3 P2 C17 104.11(19) . . ?
N2 P2 C17 108.4(2) . . ?
C2 O1 P1 112.3(3) . . ?
C18 O3 P2 110.9(3) . . ?
C39 O5 C48 107.8(3) . . ?
C49 O6 C17 107.9(3) . . ?
C3 N1 C15 121.9(4) . . ?
C3 N1 P1 110.9(3) . . ?
C15 N1 P1 126.4(3) . . ?
C23 N2 C32 119.3(4) . . ?
C23 N2 P2 111.2(3) . . ?
C32 N2 P2 127.7(3) . . ?
C34 N3 C33 128.6(4) . . ?
C34 N3 C48 109.4(4) . . ?
C33 N3 C48 122.0(4) . . ?
C54 N4 C16 123.7(4) . . ?
C54 N4 C17 108.4(3) . . ?
C16 N4 C17 123.3(3) . . ?
C2 C1 C6 114.1(4) . . ?
C2 C1 C7 122.1(4) . . ?
C6 C1 C7 123.7(4) . . ?
C1 C2 C3 123.3(4) . . ?
C1 C2 O1 125.5(4) . . ?
C3 C2 O1 111.2(4) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 N1 128.7(4) . . ?
C2 C3 N1 110.0(4) . . ?
C3 C4 C5 118.1(4) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 C11 122.8(4) . . ?
C4 C5 C11 118.9(4) . . ?
C5 C6 C1 124.8(5) . . ?
C5 C6 H6 117.6 . . ?
C1 C6 H6 117.6 . . ?
C10 C7 C9 108.1(5) . . ?
C10 C7 C8 108.8(5) . . ?
C9 C7 C8 110.3(5) . . ?
C10 C7 C1 110.9(5) . . ?
C9 C7 C1 109.6(4) . . ?
C8 C7 C1 109.1(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13A C11 C5 116.0(18) . . ?
C13A C11 C14A 110(3) . . ?
C5 C11 C14A 106.7(16) . . ?
C5 C11 C12 112.3(5) . . ?
C5 C11 C13 110.1(5) . . ?
C12 C11 C13 110.0(6) . . ?
C5 C11 C14 109.1(5) . . ?
C12 C11 C14 107.1(6) . . ?
C13 C11 C14 108.1(6) . . ?
C13A C11 C12A 104(3) . . ?
C5 C11 C12A 111(2) . . ?
C14A C11 C12A 108(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N1 C15 C16 111.9(4) . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N4 C16 C15 111.4(4) . . ?
N4 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
N4 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
O6 C17 N4 104.5(3) . . ?
O6 C17 C48 109.9(4) . . ?
N4 C17 C48 114.7(4) . . ?
O6 C17 P2 106.2(3) . . ?
N4 C17 P2 112.8(3) . . ?
C48 C17 P2 108.3(3) . . ?
C19 C18 C23 123.5(5) . . ?
C19 C18 O3 124.7(4) . . ?
C23 C18 O3 111.7(4) . . ?
C18 C19 C20 113.8(4) . . ?
C18 C19 C24 122.1(5) . . ?
C20 C19 C24 124.0(4) . . ?
C19 C20 C21 125.1(5) . . ?
C19 C20 H20 117.4 . . ?
C21 C20 H20 117.4 . . ?
C20 C21 C22 117.1(5) . . ?
C20 C21 C28A 124.1(11) . . ?
C22 C21 C28A 118.7(11) . . ?
C20 C21 C28 122.4(5) . . ?
C22 C21 C28 120.4(5) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 120.3(4) . . ?
C22 C23 N2 129.9(4) . . ?
C18 C23 N2 109.8(4) . . ?
C26 C24 C27 109.1(5) . . ?
C26 C24 C19 109.9(4) . . ?
C27 C24 C19 109.7(5) . . ?
C26 C24 C25 109.0(5) . . ?
C27 C24 C25 108.7(5) . . ?
C19 C24 C25 110.4(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C28 C30 107.6(6) . . ?
C31 C28 C21 113.0(5) . . ?
C30 C28 C21 109.5(6) . . ?
C31 C28 C29 108.0(7) . . ?
C30 C28 C29 110.5(6) . . ?
C21 C28 C29 108.3(5) . . ?
C31A C28A C30A 111(2) . . ?
C31A C28A C21 107.7(19) . . ?
C30A C28A C21 107.2(18) . . ?
C31A C28A C29A 112(2) . . ?
C30A C28A C29A 109(2) . . ?
C21 C28A C29A 110.3(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28A C31A H31D 109.5 . . ?
C28A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C28A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C33 C32 N2 115.0(4) . . ?
C33 C32 H32A 108.5 . . ?
N2 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
N2 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
N3 C33 C32 117.6(4) . . ?
N3 C33 H33A 107.9 . . ?
C32 C33 H33A 107.9 . . ?
N3 C33 H33B 107.9 . . ?
C32 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?
C35 C34 C39 121.7(5) . . ?
C35 C34 N3 130.0(5) . . ?
C39 C34 N3 108.3(4) . . ?
C34 C35 C36 116.9(5) . . ?
C34 C35 H35 121.5 . . ?
C36 C35 H35 121.5 . . ?
C35 C36 C37 120.0(5) . . ?
C35 C36 C40 119.9(5) . . ?
C37 C36 C40 120.1(5) . . ?
C38 C37 C36 123.8(5) . . ?
C38 C37 H37 118.1 . . ?
C36 C37 H37 118.1 . . ?
C39 C38 C37 113.7(4) . . ?
C39 C38 C44 122.6(4) . . ?
C37 C38 C44 123.7(4) . . ?
C34 C39 C38 123.9(5) . . ?
C34 C39 O5 110.3(4) . . ?
C38 C39 O5 125.8(4) . . ?
C42A C40 C41A 116.6(14) . . ?
C42A C40 C36 112.0(10) . . ?
C41 C40 C36 109.0(6) . . ?
C41A C40 C36 108.9(7) . . ?
C41 C40 C43 112.0(7) . . ?
C36 C40 C43 108.9(6) . . ?
C41 C40 C42 110.9(8) . . ?
C36 C40 C42 110.8(5) . . ?
C43 C40 C42 105.3(7) . . ?
C42A C40 C43A 105.4(14) . . ?
C41A C40 C43A 102.9(10) . . ?
C36 C40 C43A 110.7(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41A H41D 109.5 . . ?
C40 C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C40 C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C42A H42D 109.5 . . ?
C40 C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C40 C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C43A H43D 109.5 . . ?
C40 C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C40 C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C45 C44 C46 106.8(4) . . ?
C45 C44 C38 111.9(4) . . ?
C46 C44 C38 109.8(4) . . ?
C45 C44 C47 108.7(4) . . ?
C46 C44 C47 109.8(5) . . ?
C38 C44 C47 109.7(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N3 C48 O5 103.2(3) . . ?
N3 C48 C17 110.2(4) . . ?
O5 C48 C17 105.6(3) . . ?
N3 C48 H48 112.4 . . ?
O5 C48 H48 112.4 . . ?
C17 C48 H48 112.4 . . ?
C50 C49 C54 124.4(4) . . ?
C50 C49 O6 125.0(4) . . ?
C54 C49 O6 110.6(4) . . ?
C49 C50 C51 112.3(4) . . ?
C49 C50 C55 123.2(4) . . ?
C51 C50 C55 124.5(4) . . ?
C52 C51 C50 124.8(4) . . ?
C52 C51 H51 117.6 . . ?
C50 C51 H51 117.6 . . ?
C51 C52 C53 119.3(4) . . ?
C51 C52 C59 120.4(5) . . ?
C53 C52 C59 120.3(5) . . ?
C54 C53 C52 117.6(4) . . ?
C54 C53 H53 121.2 . . ?
C52 C53 H53 121.2 . . ?
C53 C54 C49 121.6(4) . . ?
C53 C54 N4 130.2(4) . . ?
C49 C54 N4 108.2(4) . . ?
C50 C55 C56 110.1(4) . . ?
C50 C55 C58 112.3(4) . . ?
C56 C55 C58 107.3(4) . . ?
C50 C55 C57 110.1(4) . . ?
C56 C55 C57 109.1(4) . . ?
C58 C55 C57 107.8(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61A C59 C60A 112.5(15) . . ?
C62 C59 C52 109.9(7) . . ?
C61A C59 C52 110.2(9) . . ?
C60A C59 C52 107.8(9) . . ?
C62 C59 C60 110.0(10) . . ?
C52 C59 C60 110.8(6) . . ?
C62 C59 C61 109.4(10) . . ?
C52 C59 C61 107.0(6) . . ?
C60 C59 C61 109.6(10) . . ?
C61A C59 C62A 111.1(15) . . ?
C60A C59 C62A 103.5(14) . . ?
C52 C59 C62A 111.6(8) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C60A H60D 109.5 . . ?
C59 C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
C59 C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C61A H61D 109.5 . . ?
C59 C61A H61E 109.5 . . ?
H61D C61A H61E 109.5 . . ?
C59 C61A H61F 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C62A H62D 109.5 . . ?
C59 C62A H62E 109.5 . . ?
H62D C62A H62E 109.5 . . ?
C59 C62A H62F 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 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
O2 P1 O1 C2 -127.2(3) . . . . ?
N1 P1 O1 C2 -0.6(3) . . . . ?
O4 P2 O3 C18 -127.3(3) . . . . ?
N2 P2 O3 C18 0.6(3) . . . . ?
C17 P2 O3 C18 111.4(3) . . . . ?
O2 P1 N1 C3 127.4(3) . . . . ?
O1 P1 N1 C3 0.3(3) . . . . ?
O2 P1 N1 C15 -41.8(4) . . . . ?
O1 P1 N1 C15 -169.0(4) . . . . ?
O4 P2 N2 C23 124.6(3) . . . . ?
O3 P2 N2 C23 -0.6(3) . . . . ?
C17 P2 N2 C23 -107.8(3) . . . . ?
O4 P2 N2 C32 -71.3(5) . . . . ?
O3 P2 N2 C32 163.5(4) . . . . ?
C17 P2 N2 C32 56.3(5) . . . . ?
C6 C1 C2 C3 -1.3(7) . . . . ?
C7 C1 C2 C3 -179.6(4) . . . . ?
C6 C1 C2 O1 178.3(4) . . . . ?
C7 C1 C2 O1 0.0(7) . . . . ?
P1 O1 C2 C1 -178.8(4) . . . . ?
P1 O1 C2 C3 0.8(5) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
O1 C2 C3 C4 179.6(4) . . . . ?
C1 C2 C3 N1 179.1(4) . . . . ?
O1 C2 C3 N1 -0.6(5) . . . . ?
C15 N1 C3 C4 -10.3(7) . . . . ?
P1 N1 C3 C4 179.9(4) . . . . ?
C15 N1 C3 C2 169.9(4) . . . . ?
P1 N1 C3 C2 0.1(5) . . . . ?
C2 C3 C4 C5 2.2(7) . . . . ?
N1 C3 C4 C5 -177.5(4) . . . . ?
C3 C4 C5 C6 -1.6(7) . . . . ?
C3 C4 C5 C11 178.5(5) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
C11 C5 C6 C1 179.4(5) . . . . ?
C2 C1 C6 C5 2.0(7) . . . . ?
C7 C1 C6 C5 -179.8(5) . . . . ?
C2 C1 C7 C10 -176.8(5) . . . . ?
C6 C1 C7 C10 5.1(7) . . . . ?
C2 C1 C7 C9 -57.6(6) . . . . ?
C6 C1 C7 C9 124.3(5) . . . . ?
C2 C1 C7 C8 63.4(6) . . . . ?
C6 C1 C7 C8 -114.7(6) . . . . ?
C6 C5 C11 C13A -175(3) . . . . ?
C4 C5 C11 C13A 5(3) . . . . ?
C6 C5 C11 C14A 62(2) . . . . ?
C4 C5 C11 C14A -118(2) . . . . ?
C6 C5 C11 C12 3.7(8) . . . . ?
C4 C5 C11 C12 -176.4(6) . . . . ?
C6 C5 C11 C13 -119.3(6) . . . . ?
C4 C5 C11 C13 60.6(7) . . . . ?
C6 C5 C11 C14 122.2(6) . . . . ?
C4 C5 C11 C14 -57.8(7) . . . . ?
C6 C5 C11 C12A -56(3) . . . . ?
C4 C5 C11 C12A 124(3) . . . . ?
C3 N1 C15 C16 -76.8(5) . . . . ?
P1 N1 C15 C16 91.3(4) . . . . ?
C54 N4 C16 C15 94.9(5) . . . . ?
C17 N4 C16 C15 -111.7(5) . . . . ?
N1 C15 C16 N4 174.9(4) . . . . ?
C49 O6 C17 N4 3.7(4) . . . . ?
C49 O6 C17 C48 -119.9(4) . . . . ?
C49 O6 C17 P2 123.1(3) . . . . ?
C54 N4 C17 O6 -5.6(4) . . . . ?
C16 N4 C17 O6 -162.5(4) . . . . ?
C54 N4 C17 C48 114.8(4) . . . . ?
C16 N4 C17 C48 -42.1(6) . . . . ?
C54 N4 C17 P2 -120.5(3) . . . . ?
C16 N4 C17 P2 82.6(4) . . . . ?
O4 P2 C17 O6 173.6(3) . . . . ?
O3 P2 C17 O6 -61.2(3) . . . . ?
N2 P2 C17 O6 40.6(3) . . . . ?
O4 P2 C17 N4 -72.5(3) . . . . ?
O3 P2 C17 N4 52.7(3) . . . . ?
N2 P2 C17 N4 154.5(3) . . . . ?
O4 P2 C17 C48 55.6(4) . . . . ?
O3 P2 C17 C48 -179.2(3) . . . . ?
N2 P2 C17 C48 -77.4(3) . . . . ?
P2 O3 C18 C19 179.8(4) . . . . ?
P2 O3 C18 C23 -0.5(5) . . . . ?
C23 C18 C19 C20 2.1(7) . . . . ?
O3 C18 C19 C20 -178.2(4) . . . . ?
C23 C18 C19 C24 -177.8(5) . . . . ?
O3 C18 C19 C24 1.9(8) . . . . ?
C18 C19 C20 C21 -1.0(7) . . . . ?
C24 C19 C20 C21 178.9(5) . . . . ?
C19 C20 C21 C22 -1.0(7) . . . . ?
C19 C20 C21 C28A -178.9(14) . . . . ?
C19 C20 C21 C28 177.8(5) . . . . ?
C20 C21 C22 C23 2.0(7) . . . . ?
C28A C21 C22 C23 -179.9(13) . . . . ?
C28 C21 C22 C23 -176.8(5) . . . . ?
C21 C22 C23 C18 -1.0(7) . . . . ?
C21 C22 C23 N2 177.8(4) . . . . ?
C19 C18 C23 C22 -1.2(7) . . . . ?
O3 C18 C23 C22 179.1(4) . . . . ?
C19 C18 C23 N2 179.8(4) . . . . ?
O3 C18 C23 N2 0.1(5) . . . . ?
C32 N2 C23 C22 15.9(7) . . . . ?
P2 N2 C23 C22 -178.5(4) . . . . ?
C32 N2 C23 C18 -165.2(4) . . . . ?
P2 N2 C23 C18 0.4(5) . . . . ?
C18 C19 C24 C26 60.2(7) . . . . ?
C20 C19 C24 C26 -119.6(6) . . . . ?
C18 C19 C24 C27 -59.7(7) . . . . ?
C20 C19 C24 C27 120.4(6) . . . . ?
C18 C19 C24 C25 -179.4(5) . . . . ?
C20 C19 C24 C25 0.7(8) . . . . ?
C20 C21 C28 C31 -1.5(9) . . . . ?
C22 C21 C28 C31 177.4(6) . . . . ?
C20 C21 C28 C30 118.4(6) . . . . ?
C22 C21 C28 C30 -62.8(8) . . . . ?
C20 C21 C28 C29 -121.0(6) . . . . ?
C22 C21 C28 C29 57.8(8) . . . . ?
C20 C21 C28A C31A -64(2) . . . . ?
C22 C21 C28A C31A 118(2) . . . . ?
C20 C21 C28A C30A 56(2) . . . . ?
C22 C21 C28A C30A -122(2) . . . . ?
C20 C21 C28A C29A 173.8(18) . . . . ?
C22 C21 C28A C29A -4(3) . . . . ?
C23 N2 C32 C33 165.1(4) . . . . ?
P2 N2 C32 C33 2.2(7) . . . . ?
C34 N3 C33 C32 -89.7(6) . . . . ?
C48 N3 C33 C32 88.0(6) . . . . ?
N2 C32 C33 N3 -63.4(7) . . . . ?
C33 N3 C34 C35 4.1(7) . . . . ?
C48 N3 C34 C35 -173.8(4) . . . . ?
C33 N3 C34 C39 -175.5(4) . . . . ?
C48 N3 C34 C39 6.6(5) . . . . ?
C39 C34 C35 C36 0.9(6) . . . . ?
N3 C34 C35 C36 -178.7(4) . . . . ?
C34 C35 C36 C37 -0.9(6) . . . . ?
C34 C35 C36 C40 -179.5(4) . . . . ?
C35 C36 C37 C38 1.6(7) . . . . ?
C40 C36 C37 C38 -179.8(4) . . . . ?
C36 C37 C38 C39 -2.0(6) . . . . ?
C36 C37 C38 C44 179.1(4) . . . . ?
C35 C34 C39 C38 -1.5(7) . . . . ?
N3 C34 C39 C38 178.1(4) . . . . ?
C35 C34 C39 O5 179.8(4) . . . . ?
N3 C34 C39 O5 -0.6(5) . . . . ?
C37 C38 C39 C34 2.0(6) . . . . ?
C44 C38 C39 C34 -179.2(4) . . . . ?
C37 C38 C39 O5 -179.5(4) . . . . ?
C44 C38 C39 O5 -0.6(7) . . . . ?
C48 O5 C39 C34 -5.5(4) . . . . ?
C48 O5 C39 C38 175.8(4) . . . . ?
C35 C36 C40 C42A 101.0(15) . . . . ?
C37 C36 C40 C42A -77.6(15) . . . . ?
C35 C36 C40 C41 -65.9(8) . . . . ?
C37 C36 C40 C41 115.4(7) . . . . ?
C35 C36 C40 C41A -128.6(8) . . . . ?
C37 C36 C40 C41A 52.7(9) . . . . ?
C35 C36 C40 C43 56.5(7) . . . . ?
C37 C36 C40 C43 -122.2(6) . . . . ?
C35 C36 C40 C42 171.8(6) . . . . ?
C37 C36 C40 C42 -6.9(8) . . . . ?
C35 C36 C40 C43A -16.2(11) . . . . ?
C37 C36 C40 C43A 165.1(10) . . . . ?
C39 C38 C44 C45 177.1(4) . . . . ?
C37 C38 C44 C45 -4.2(6) . . . . ?
C39 C38 C44 C46 58.7(6) . . . . ?
C37 C38 C44 C46 -122.6(5) . . . . ?
C39 C38 C44 C47 -62.1(6) . . . . ?
C37 C38 C44 C47 116.6(5) . . . . ?
C34 N3 C48 O5 -9.5(4) . . . . ?
C33 N3 C48 O5 172.4(3) . . . . ?
C34 N3 C48 C17 102.9(4) . . . . ?
C33 N3 C48 C17 -75.2(5) . . . . ?
C39 O5 C48 N3 8.9(4) . . . . ?
C39 O5 C48 C17 -106.7(4) . . . . ?
O6 C17 C48 N3 -45.4(4) . . . . ?
N4 C17 C48 N3 -162.9(4) . . . . ?
P2 C17 C48 N3 70.1(4) . . . . ?
O6 C17 C48 O5 65.4(4) . . . . ?
N4 C17 C48 O5 -52.0(5) . . . . ?
P2 C17 C48 O5 -179.0(3) . . . . ?
C17 O6 C49 C50 178.2(4) . . . . ?
C17 O6 C49 C54 -0.4(5) . . . . ?
C54 C49 C50 C51 0.9(6) . . . . ?
O6 C49 C50 C51 -177.4(4) . . . . ?
C54 C49 C50 C55 -179.1(4) . . . . ?
O6 C49 C50 C55 2.5(7) . . . . ?
C49 C50 C51 C52 -0.3(7) . . . . ?
C55 C50 C51 C52 179.7(4) . . . . ?
C50 C51 C52 C53 -0.8(8) . . . . ?
C50 C51 C52 C59 177.6(5) . . . . ?
C51 C52 C53 C54 1.4(7) . . . . ?
C59 C52 C53 C54 -177.1(5) . . . . ?
C52 C53 C54 C49 -0.9(7) . . . . ?
C52 C53 C54 N4 -179.0(4) . . . . ?
C50 C49 C54 C53 -0.3(7) . . . . ?
O6 C49 C54 C53 178.2(4) . . . . ?
C50 C49 C54 N4 178.2(4) . . . . ?
O6 C49 C54 N4 -3.3(5) . . . . ?
C16 N4 C54 C53 -19.3(7) . . . . ?
C17 N4 C54 C53 -176.1(4) . . . . ?
C16 N4 C54 C49 162.4(4) . . . . ?
C17 N4 C54 C49 5.6(5) . . . . ?
C49 C50 C55 C56 60.5(5) . . . . ?
C51 C50 C55 C56 -119.5(5) . . . . ?
C49 C50 C55 C58 -180.0(4) . . . . ?
C51 C50 C55 C58 0.0(6) . . . . ?
C49 C50 C55 C57 -59.8(6) . . . . ?
C51 C50 C55 C57 120.1(5) . . . . ?
C51 C52 C59 C62 122.1(10) . . . . ?
C53 C52 C59 C62 -59.5(11) . . . . ?
C51 C52 C59 C61A -53.5(15) . . . . ?
C53 C52 C59 C61A 125.0(15) . . . . ?
C51 C52 C59 C60A 69.6(15) . . . . ?
C53 C52 C59 C60A -112.0(14) . . . . ?
C51 C52 C59 C60 0.3(12) . . . . ?
C53 C52 C59 C60 178.8(10) . . . . ?
C51 C52 C59 C61 -119.2(9) . . . . ?
C53 C52 C59 C61 59.3(9) . . . . ?
C51 C52 C59 C62A -177.4(13) . . . . ?
C53 C52 C59 C62A 1.0(14) . . . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_rom182
_database_code_depnum_ccdc_archive 'CCDC 2097393'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H63 N3 O2 P Si2, C6 H6, Cl'
_chemical_formula_sum            'C47 H69 Cl N3 O2 P Si2'
_chemical_formula_weight         830.65

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.823(10)
_cell_length_b                   14.740(14)
_cell_length_c                   19.075(19)
_cell_angle_alpha                68.20(3)
_cell_angle_beta                 81.33(4)
_cell_angle_gamma                78.182(16)
_cell_volume                     2501(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    80453
_cell_measurement_theta_min      1.508
_cell_measurement_theta_max      29.651

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.553
_exptl_crystal_size_mid          0.384
_exptl_crystal_size_min          0.275
_exptl_absorpt_coefficient_mu    0.193
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1.0 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            80453
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.508
_diffrn_reflns_theta_max         29.651
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14069
_reflns_number_gt                11027
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Apex3, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+1.1298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14069
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.35212(4) 0.15408(2) 0.80570(2) 0.01352(7) Uani 1 1 d . . . . .
C2 C 0.43888(13) 0.23247(9) 0.71734(7) 0.0133(2) Uani 1 1 d . . . . .
N3 N 0.44284(11) 0.22971(8) 0.64742(6) 0.0131(2) Uani 1 1 d . . . . .
C4 C 0.52035(13) 0.30088(9) 0.59690(7) 0.0142(2) Uani 1 1 d . . . . .
C5 C 0.54877(14) 0.32874(10) 0.51839(7) 0.0166(3) Uani 1 1 d . . . . .
H5 H 0.512888 0.299342 0.489909 0.020 Uiso 1 1 calc R U . . .
C6 C 0.63209(15) 0.40154(10) 0.48417(8) 0.0183(3) Uani 1 1 d . . . . .
H6 H 0.650729 0.424800 0.430657 0.022 Uiso 1 1 calc R U . . .
C7 C 0.68956(15) 0.44160(10) 0.52747(8) 0.0181(3) Uani 1 1 d . . . . .
H7 H 0.748937 0.489545 0.502296 0.022 Uiso 1 1 calc R U . . .
C8 C 0.66251(14) 0.41349(10) 0.60561(8) 0.0170(3) Uani 1 1 d . . . . .
H8 H 0.703419 0.439831 0.634391 0.020 Uiso 1 1 calc R U . . .
C9 C 0.57129(14) 0.34391(9) 0.63992(7) 0.0141(2) Uani 1 1 d . . . . .
N10 N 0.51665(11) 0.29956(8) 0.71527(6) 0.0129(2) Uani 1 1 d . . . . .
C11 C 0.52578(13) 0.32375(9) 0.78035(7) 0.0139(2) Uani 1 1 d . . . . .
C12 C 0.55664(14) 0.41589(10) 0.77180(8) 0.0158(3) Uani 1 1 d . . . . .
H12 H 0.561939 0.465447 0.722848 0.019 Uiso 1 1 calc R U . . .
C13 C 0.57972(15) 0.43545(10) 0.83485(8) 0.0174(3) Uani 1 1 d . . . . .
C14 C 0.56535(15) 0.36123(10) 0.90623(8) 0.0186(3) Uani 1 1 d . . . . .
H14 H 0.582873 0.373351 0.949350 0.022 Uiso 1 1 calc R U . . .
C15 C 0.52648(14) 0.27005(10) 0.91737(7) 0.0164(3) Uani 1 1 d . . . . .
C16 C 0.50453(13) 0.25275(9) 0.85251(7) 0.0139(2) Uani 1 1 d . . . . .
O17 O 0.46711(10) 0.16378(7) 0.85882(5) 0.01502(19) Uani 1 1 d . . . . .
C18 C 0.61898(17) 0.53609(11) 0.82414(9) 0.0229(3) Uani 1 1 d . . . . .
C19 C 0.7327(3) 0.56225(18) 0.75838(13) 0.0587(7) Uani 1 1 d . . . . .
H19A H 0.694915 0.572252 0.710873 0.088 Uiso 1 1 calc R U . . .
H19B H 0.812200 0.508054 0.767561 0.088 Uiso 1 1 calc R U . . .
H19C H 0.763483 0.623130 0.754782 0.088 Uiso 1 1 calc R U . . .
C20 C 0.6789(2) 0.53486(14) 0.89430(11) 0.0404(5) Uani 1 1 d . . . . .
H20A H 0.760353 0.482466 0.906660 0.061 Uiso 1 1 calc R U . . .
H20B H 0.607761 0.522311 0.937200 0.061 Uiso 1 1 calc R U . . .
H20C H 0.706960 0.599035 0.883869 0.061 Uiso 1 1 calc R U . . .
C21 C 0.4894(2) 0.61600(13) 0.80706(15) 0.0533(6) Uani 1 1 d . . . . .
H21A H 0.515013 0.680560 0.797839 0.080 Uiso 1 1 calc R U . . .
H21B H 0.419335 0.600866 0.850372 0.080 Uiso 1 1 calc R U . . .
H21C H 0.450784 0.617762 0.762009 0.080 Uiso 1 1 calc R U . . .
C22 C 0.51274(16) 0.19023(11) 0.99724(8) 0.0208(3) Uani 1 1 d . . . . .
C23 C 0.5502(2) 0.22361(13) 1.05857(9) 0.0335(4) Uani 1 1 d . . . . .
H23A H 0.645689 0.238189 1.046777 0.050 Uiso 1 1 calc R U . . .
H23B H 0.543265 0.170646 1.108065 0.050 Uiso 1 1 calc R U . . .
H23C H 0.485291 0.283222 1.059839 0.050 Uiso 1 1 calc R U . . .
C24 C 0.61492(18) 0.09423(11) 0.99983(9) 0.0262(3) Uani 1 1 d . . . . .
H24A H 0.591711 0.069090 0.962956 0.039 Uiso 1 1 calc R U . . .
H24B H 0.607148 0.044339 1.050757 0.039 Uiso 1 1 calc R U . . .
H24C H 0.710617 0.108452 0.987404 0.039 Uiso 1 1 calc R U . . .
C25 C 0.36108(18) 0.16948(13) 1.01712(9) 0.0286(3) Uani 1 1 d . . . . .
H25A H 0.298002 0.230324 1.017088 0.043 Uiso 1 1 calc R U . . .
H25B H 0.353577 0.118205 1.067431 0.043 Uiso 1 1 calc R U . . .
H25C H 0.335442 0.146735 0.979437 0.043 Uiso 1 1 calc R U . . .
C26 C 0.35814(13) 0.17807(10) 0.62419(7) 0.0138(2) Uani 1 1 d . . . . .
C27 C 0.37881(14) 0.07447(10) 0.64962(7) 0.0144(2) Uani 1 1 d . . . . .
C28 C 0.28802(14) 0.02847(10) 0.62678(7) 0.0158(3) Uani 1 1 d . . . . .
C29 C 0.19350(14) 0.09093(10) 0.57399(8) 0.0168(3) Uani 1 1 d . . . . .
H29 H 0.136282 0.060756 0.556130 0.020 Uiso 1 1 calc R U . . .
C30 C 0.17715(14) 0.19501(10) 0.54552(7) 0.0154(2) Uani 1 1 d . . . . .
C31 C 0.25870(14) 0.23831(10) 0.57395(7) 0.0148(2) Uani 1 1 d . . . . .
H31 H 0.246849 0.308307 0.559301 0.018 Uiso 1 1 calc R U . . .
C32 C 0.07440(15) 0.25720(10) 0.48551(8) 0.0192(3) Uani 1 1 d . . . . .
C33 C 0.06354(17) 0.36903(11) 0.46813(9) 0.0264(3) Uani 1 1 d . . . . .
H33A H 0.154008 0.389498 0.446092 0.040 Uiso 1 1 calc R U . . .
H33B H 0.036883 0.383177 0.515102 0.040 Uiso 1 1 calc R U . . .
H33C H -0.007201 0.405600 0.432131 0.040 Uiso 1 1 calc R U . . .
C34 C 0.1257(2) 0.23584(13) 0.41186(9) 0.0321(4) Uani 1 1 d . . . . .
H34A H 0.065185 0.278777 0.371855 0.048 Uiso 1 1 calc R U . . .
H34B H 0.122910 0.166370 0.420596 0.048 Uiso 1 1 calc R U . . .
H34C H 0.221693 0.248787 0.396304 0.048 Uiso 1 1 calc R U . . .
C35 C -0.07086(17) 0.22802(13) 0.51261(11) 0.0332(4) Uani 1 1 d . . . . .
H35A H -0.134947 0.266004 0.473209 0.050 Uiso 1 1 calc R U . . .
H35B H -0.105363 0.242303 0.558991 0.050 Uiso 1 1 calc R U . . .
H35C H -0.065105 0.157118 0.522955 0.050 Uiso 1 1 calc R U . . .
C36 C 0.29011(16) -0.08490(10) 0.65885(8) 0.0206(3) Uani 1 1 d . . . . .
C37 C 0.27480(19) -0.12192(12) 0.74633(9) 0.0281(3) Uani 1 1 d . . . . .
H37A H 0.353485 -0.108034 0.764628 0.042 Uiso 1 1 calc R U . . .
H37B H 0.273915 -0.193417 0.766312 0.042 Uiso 1 1 calc R U . . .
H37C H 0.187274 -0.087781 0.763537 0.042 Uiso 1 1 calc R U . . .
C38 C 0.42593(18) -0.13843(11) 0.62973(10) 0.0273(3) Uani 1 1 d . . . . .
H38A H 0.433835 -0.113458 0.574208 0.041 Uiso 1 1 calc R U . . .
H38B H 0.424014 -0.209773 0.648727 0.041 Uiso 1 1 calc R U . . .
H38C H 0.506198 -0.126060 0.647757 0.041 Uiso 1 1 calc R U . . .
C39 C 0.16726(18) -0.11370(11) 0.63376(9) 0.0277(3) Uani 1 1 d . . . . .
H39A H 0.175505 -0.094006 0.578444 0.041 Uiso 1 1 calc R U . . .
H39B H 0.078750 -0.079810 0.650235 0.041 Uiso 1 1 calc R U . . .
H39C H 0.169804 -0.185487 0.656723 0.041 Uiso 1 1 calc R U . . .
O40 O 0.47999(10) 0.01975(7) 0.69864(5) 0.01680(19) Uani 1 1 d . . . . .
Si41 Si 0.65480(4) 0.00085(3) 0.68633(2) 0.01748(9) Uani 1 1 d . . . . .
C42 C 0.71317(17) -0.13175(11) 0.74358(9) 0.0259(3) Uani 1 1 d . . . . .
H42A H 0.682174 -0.174307 0.722118 0.039 Uiso 1 1 calc R U . . .
H42B H 0.672747 -0.145561 0.795979 0.039 Uiso 1 1 calc R U . . .
H42C H 0.815217 -0.144969 0.742691 0.039 Uiso 1 1 calc R U . . .
C43 C 0.73341(16) 0.07718(12) 0.72387(10) 0.0268(3) Uani 1 1 d . . . . .
H43A H 0.833408 0.052019 0.727827 0.040 Uiso 1 1 calc R U . . .
H43B H 0.687862 0.073263 0.774058 0.040 Uiso 1 1 calc R U . . .
H43C H 0.720165 0.146263 0.689394 0.040 Uiso 1 1 calc R U . . .
C44 C 0.70602(17) 0.03116(12) 0.58305(9) 0.0254(3) Uani 1 1 d . . . . .
H44A H 0.661017 -0.007331 0.563727 0.038 Uiso 1 1 calc R U . . .
H44B H 0.807596 0.014756 0.574926 0.038 Uiso 1 1 calc R U . . .
H44C H 0.676378 0.101989 0.556201 0.038 Uiso 1 1 calc R U . . .
N45 N 0.20798(12) 0.23404(9) 0.80748(7) 0.0179(2) Uani 1 1 d . . . . .
H45 H 0.212(2) 0.2944(17) 0.7765(12) 0.042(6) Uiso 1 1 d . . . . .
Si46 Si 0.03883(4) 0.20601(3) 0.84193(3) 0.02364(10) Uani 1 1 d . . . . .
C47 C -0.0285(2) 0.26315(19) 0.91539(14) 0.0521(6) Uani 1 1 d . . . . .
H47A H -0.019863 0.333496 0.894628 0.078 Uiso 1 1 calc R U . . .
H47B H 0.025722 0.229601 0.959694 0.078 Uiso 1 1 calc R U . . .
H47C H -0.126902 0.256357 0.930444 0.078 Uiso 1 1 calc R U . . .
C48 C -0.0725(2) 0.26131(17) 0.76086(13) 0.0485(5) Uani 1 1 d . . . . .
H48A H -0.065754 0.331759 0.736039 0.073 Uiso 1 1 calc R U . . .
H48B H -0.169703 0.253990 0.779397 0.073 Uiso 1 1 calc R U . . .
H48C H -0.040678 0.227308 0.724443 0.073 Uiso 1 1 calc R U . . .
C49 C 0.0489(2) 0.06874(14) 0.88276(13) 0.0431(5) Uani 1 1 d . . . . .
H49A H -0.045231 0.052397 0.899616 0.065 Uiso 1 1 calc R U . . .
H49B H 0.106216 0.041582 0.926010 0.065 Uiso 1 1 calc R U . . .
H49C H 0.091011 0.040137 0.844087 0.065 Uiso 1 1 calc R U . . .
Cl50 Cl 0.20435(4) 0.43002(3) 0.66725(2) 0.02473(9) Uani 1 1 d . . . . .
C51 C 0.1141(2) 0.56614(16) 0.79547(12) 0.0411(4) Uani 1 1 d . . . . .
H51 H 0.116367 0.558502 0.747979 0.049 Uiso 1 1 calc R U . . .
C52 C 0.0472(2) 0.65303(16) 0.80556(12) 0.0421(4) Uani 1 1 d . . . . .
H52 H 0.003653 0.705112 0.764660 0.050 Uiso 1 1 calc R U . . .
C53 C 0.0429(2) 0.66516(16) 0.87409(13) 0.0458(5) Uani 1 1 d . . . . .
H53 H -0.003045 0.725284 0.880380 0.055 Uiso 1 1 calc R U . . .
C54 C 0.1060(3) 0.5892(2) 0.93372(13) 0.0587(6) Uani 1 1 d . . . . .
H54 H 0.103172 0.596997 0.981199 0.070 Uiso 1 1 calc R U . . .
C55 C 0.1734(3) 0.50167(18) 0.92423(13) 0.0572(6) Uani 1 1 d . . . . .
H55 H 0.216467 0.449570 0.965290 0.069 Uiso 1 1 calc R U . . .
C56 C 0.1781(2) 0.48994(16) 0.85530(13) 0.0439(5) Uani 1 1 d . . . . .
H56 H 0.224784 0.430095 0.848793 0.053 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 N45 1.6512(17) . ?
P1 O17 1.6858(16) . ?
P1 C2 1.8508(19) . ?
C2 N3 1.344(2) . ?
C2 N10 1.3544(19) . ?
N3 C4 1.4013(19) . ?
N3 C26 1.4454(19) . ?
C4 C5 1.398(2) . ?
C4 C9 1.402(2) . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.410(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(2) . ?
C8 H8 0.9500 . ?
C9 N10 1.412(2) . ?
N10 C11 1.433(2) . ?
C11 C12 1.397(2) . ?
C11 C16 1.402(2) . ?
C12 C13 1.395(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(2) . ?
C13 C18 1.542(2) . ?
C14 C15 1.404(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(2) . ?
C15 C22 1.548(2) . ?
C16 O17 1.391(2) . ?
C18 C21 1.530(3) . ?
C18 C20 1.534(3) . ?
C18 C19 1.538(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.542(2) . ?
C22 C25 1.545(3) . ?
C22 C24 1.547(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 C31 1.399(2) . ?
C26 C27 1.400(2) . ?
C27 O40 1.3800(18) . ?
C27 C28 1.424(2) . ?
C28 C29 1.403(2) . ?
C28 C36 1.548(2) . ?
C29 C30 1.407(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(2) . ?
C30 C32 1.536(2) . ?
C31 H31 0.9500 . ?
C32 C35 1.534(3) . ?
C32 C33 1.540(3) . ?
C32 C34 1.542(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.543(3) . ?
C36 C37 1.545(3) . ?
C36 C39 1.549(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O40 Si41 1.677(2) . ?
Si41 C44 1.863(2) . ?
Si41 C42 1.867(2) . ?
Si41 C43 1.870(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N45 Si46 1.764(2) . ?
N45 H45 0.87(2) . ?
Si46 C48 1.860(3) . ?
Si46 C47 1.865(3) . ?
Si46 C49 1.866(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C52 1.382(3) . ?
C51 C56 1.391(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.377(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.381(3) . ?
C55 H55 0.9500 . ?
C56 H56 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
N45 P1 O17 109.52(8) . . ?
N45 P1 C2 97.34(9) . . ?
O17 P1 C2 91.82(9) . . ?
N3 C2 N10 109.22(11) . . ?
N3 C2 P1 127.32(11) . . ?
N10 C2 P1 123.36(11) . . ?
C2 N3 C4 108.92(12) . . ?
C2 N3 C26 125.90(11) . . ?
C4 N3 C26 123.99(12) . . ?
C5 C4 N3 130.34(13) . . ?
C5 C4 C9 122.61(13) . . ?
N3 C4 C9 107.05(13) . . ?
C6 C5 C4 116.60(13) . . ?
C6 C5 H5 121.7 . . ?
C4 C5 H5 121.7 . . ?
C5 C6 C7 121.14(14) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 122.40(14) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C7 C8 C9 116.53(13) . . ?
C7 C8 H8 121.7 . . ?
C9 C8 H8 121.7 . . ?
C4 C9 C8 120.52(13) . . ?
C4 C9 N10 105.85(13) . . ?
C8 C9 N10 133.58(12) . . ?
C2 N10 C9 108.85(12) . . ?
C2 N10 C11 122.39(11) . . ?
C9 N10 C11 128.52(13) . . ?
C12 C11 C16 120.91(13) . . ?
C12 C11 N10 120.48(12) . . ?
C16 C11 N10 118.61(14) . . ?
C13 C12 C11 120.29(13) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 117.66(14) . . ?
C12 C13 C18 119.66(13) . . ?
C14 C13 C18 122.68(13) . . ?
C13 C14 C15 123.56(14) . . ?
C13 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C14 C15 C16 117.21(13) . . ?
C14 C15 C22 121.66(13) . . ?
C16 C15 C22 121.10(14) . . ?
O17 C16 C11 119.22(13) . . ?
O17 C16 C15 120.64(12) . . ?
C11 C16 C15 120.09(14) . . ?
C16 O17 P1 124.18(8) . . ?
C21 C18 C20 108.86(16) . . ?
C21 C18 C19 109.87(19) . . ?
C20 C18 C19 106.54(18) . . ?
C21 C18 C13 109.33(15) . . ?
C20 C18 C13 112.44(13) . . ?
C19 C18 C13 109.76(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C25 107.92(14) . . ?
C23 C22 C24 107.09(14) . . ?
C25 C22 C24 110.41(14) . . ?
C23 C22 C15 111.62(14) . . ?
C25 C22 C15 109.99(12) . . ?
C24 C22 C15 109.76(13) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 123.26(12) . . ?
C31 C26 N3 115.58(13) . . ?
C27 C26 N3 121.14(12) . . ?
O40 C27 C26 120.08(12) . . ?
O40 C27 C28 121.72(13) . . ?
C26 C27 C28 118.12(13) . . ?
C29 C28 C27 116.91(14) . . ?
C29 C28 C36 120.63(12) . . ?
C27 C28 C36 122.45(12) . . ?
C28 C29 C30 124.84(13) . . ?
C28 C29 H29 117.6 . . ?
C30 C29 H29 117.6 . . ?
C31 C30 C29 116.93(13) . . ?
C31 C30 C32 121.98(13) . . ?
C29 C30 C32 121.09(12) . . ?
C30 C31 C26 119.57(14) . . ?
C30 C31 H31 120.2 . . ?
C26 C31 H31 120.2 . . ?
C35 C32 C30 109.90(14) . . ?
C35 C32 C33 108.97(13) . . ?
C30 C32 C33 112.18(12) . . ?
C35 C32 C34 108.67(14) . . ?
C30 C32 C34 108.53(13) . . ?
C33 C32 C34 108.51(13) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 C37 110.88(13) . . ?
C38 C36 C28 110.40(13) . . ?
C37 C36 C28 109.80(12) . . ?
C38 C36 C39 106.97(14) . . ?
C37 C36 C39 106.92(14) . . ?
C28 C36 C39 111.80(12) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C27 O40 Si41 132.11(10) . . ?
O40 Si41 C44 108.03(8) . . ?
O40 Si41 C42 106.18(7) . . ?
C44 Si41 C42 113.03(8) . . ?
O40 Si41 C43 112.14(8) . . ?
C44 Si41 C43 110.36(9) . . ?
C42 Si41 C43 107.08(10) . . ?
Si41 C42 H42A 109.5 . . ?
Si41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si41 C43 H43A 109.5 . . ?
Si41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si41 C44 H44A 109.5 . . ?
Si41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P1 N45 Si46 126.68(10) . . ?
P1 N45 H45 114.6(14) . . ?
Si46 N45 H45 116.0(14) . . ?
N45 Si46 C48 107.64(11) . . ?
N45 Si46 C47 107.98(9) . . ?
C48 Si46 C47 110.10(13) . . ?
N45 Si46 C49 108.87(8) . . ?
C48 Si46 C49 111.04(11) . . ?
C47 Si46 C49 111.10(12) . . ?
Si46 C47 H47A 109.5 . . ?
Si46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si46 C48 H48A 109.5 . . ?
Si46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si46 C49 H49A 109.5 . . ?
Si46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C51 C56 119.6(2) . . ?
C52 C51 H51 120.2 . . ?
C56 C51 H51 120.2 . . ?
C53 C52 C51 120.9(2) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 119.6(2) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C53 C54 C55 120.0(2) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.3(2) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 119.7(2) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?

_refine_diff_density_max         0.590
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_rom143_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2097397'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2021-02-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H45 Cl N2 O2 P, Cl'
_chemical_formula_sum            'C31 H45 Cl2 N2 O2 P'
_chemical_formula_weight         579.56
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.9586(9)
_cell_length_b                   11.3794(5)
_cell_length_c                   17.7262(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.659(3)
_cell_angle_gamma                90
_cell_volume                     3083.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47723
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.197
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1487
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47723
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.710
_diffrn_reflns_theta_min         2.197
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImuS micro-focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3494
_reflns_number_total             5858
_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, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.010
_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)+(0.0365P)²+2.1883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1199
_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:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C19(H19), C21(H21)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.48011(6) 0.78630(7) 0.52947(5) 0.0275(2) Uani 1 1 d . . . . .
P1 P 0.45317(6) 0.66251(7) 0.43093(6) 0.0185(2) Uani 1 1 d . . . . .
O1 O 0.37258(13) 0.59275(17) 0.43598(14) 0.0173(5) Uani 1 1 d . . . . .
O2 O 0.46134(16) 0.7506(2) 0.19119(15) 0.0220(6) Uani 1 1 d . . . . .
H2 H 0.442(3) 0.703(4) 0.209(3) 0.063(17) Uiso 1 1 d . . . . .
N1 N 0.30267(16) 0.7841(2) 0.32588(16) 0.0146(6) Uani 1 1 d . . . . .
N2 N 0.41902(16) 0.8433(2) 0.31246(16) 0.0142(6) Uani 1 1 d . . . . .
C1 C 0.3882(2) 0.7705(3) 0.3519(2) 0.0153(7) Uani 1 1 d . . . . .
C2 C 0.2666(2) 0.8642(3) 0.2529(2) 0.0189(8) Uani 1 1 d . . . . .
H2A H 0.228157 0.924531 0.259795 0.023 Uiso 1 1 calc R U . . .
H2B H 0.233249 0.820297 0.200330 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3488(2) 0.9192(3) 0.2536(2) 0.0221(8) Uani 1 1 d . . . . .
H3A H 0.347383 0.917532 0.197183 0.026 Uiso 1 1 calc R U . . .
H3B H 0.356046 1.001436 0.273753 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2504(2) 0.7201(3) 0.35617(19) 0.0131(7) Uani 1 1 d . . . . .
C5 C 0.1627(2) 0.7499(3) 0.3284(2) 0.0154(7) Uani 1 1 d . . . . .
H5 H 0.138193 0.811241 0.288640 0.018 Uiso 1 1 calc R U . . .
C6 C 0.1110(2) 0.6898(3) 0.35870(19) 0.0138(7) Uani 1 1 d . . . . .
C7 C 0.0138(2) 0.7213(3) 0.3257(2) 0.0150(7) Uani 1 1 d . . . . .
C8 C -0.0287(2) 0.7174(3) 0.2298(2) 0.0315(9) Uani 1 1 d . . . . .
H8A H -0.022238 0.638420 0.211175 0.047 Uiso 1 1 calc R U . . .
H8B H -0.000168 0.774670 0.208568 0.047 Uiso 1 1 calc R U . . .
H8C H -0.091046 0.736507 0.208454 0.047 Uiso 1 1 calc R U . . .
C9 C 0.0045(2) 0.8444(3) 0.3543(2) 0.0289(9) Uani 1 1 d . . . . .
H9A H -0.057622 0.864838 0.332083 0.043 Uiso 1 1 calc R U . . .
H9B H 0.034323 0.900697 0.333652 0.043 Uiso 1 1 calc R U . . .
H9C H 0.030876 0.846885 0.415580 0.043 Uiso 1 1 calc R U . . .
C10 C -0.0349(2) 0.6342(3) 0.3554(2) 0.0314(10) Uani 1 1 d . . . . .
H10A H -0.026706 0.554441 0.339093 0.047 Uiso 1 1 calc R U . . .
H10B H -0.097411 0.653402 0.329725 0.047 Uiso 1 1 calc R U . . .
H10C H -0.011991 0.638536 0.416428 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1502(2) 0.6035(3) 0.41842(19) 0.0141(7) Uani 1 1 d . . . . .
H11 H 0.115283 0.564313 0.440478 0.017 Uiso 1 1 calc R U . . .
C12 C 0.2382(2) 0.5705(2) 0.4483(2) 0.0139(7) Uani 1 1 d . . . . .
C13 C 0.2869(2) 0.6305(3) 0.4138(2) 0.0152(7) Uani 1 1 d . . . . .
C14 C 0.2779(2) 0.4726(3) 0.5142(2) 0.0156(7) Uani 1 1 d . . . . .
C15 C 0.3057(2) 0.3685(3) 0.4762(2) 0.0196(8) Uani 1 1 d . . . . .
H15A H 0.253996 0.334105 0.430758 0.029 Uiso 1 1 calc R U . . .
H15B H 0.334587 0.309081 0.519484 0.029 Uiso 1 1 calc R U . . .
H15C H 0.346423 0.395920 0.454111 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3563(2) 0.5196(3) 0.5918(2) 0.0217(8) Uani 1 1 d . . . . .
H16A H 0.401028 0.548730 0.575437 0.033 Uiso 1 1 calc R U . . .
H16B H 0.380866 0.456194 0.632807 0.033 Uiso 1 1 calc R U . . .
H16C H 0.336925 0.583803 0.616616 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2110(2) 0.4252(3) 0.5436(2) 0.0211(8) Uani 1 1 d . . . . .
H17A H 0.191911 0.489138 0.568904 0.032 Uiso 1 1 calc R U . . .
H17B H 0.237978 0.362937 0.584998 0.032 Uiso 1 1 calc R U . . .
H17C H 0.160319 0.393435 0.495535 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5074(2) 0.8496(3) 0.3227(2) 0.0140(7) Uani 1 1 d . . . . .
C19 C 0.5709(2) 0.9041(3) 0.3927(2) 0.0147(7) Uani 1 1 d . . . . .
H19 H 0.556247 0.933251 0.435193 0.018 Uiso 1 1 calc R U . . .
C20 C 0.6554(2) 0.9161(3) 0.4009(2) 0.0152(7) Uani 1 1 d . . . . .
C21 C 0.6713(2) 0.8748(3) 0.3346(2) 0.0169(8) Uani 1 1 d . . . . .
H21 H 0.728357 0.885811 0.338271 0.020 Uiso 1 1 calc R U . . .
C22 C 0.6101(2) 0.8189(3) 0.2635(2) 0.0142(7) Uani 1 1 d . . . . .
C23 C 0.5262(2) 0.8048(3) 0.25890(19) 0.0144(7) Uani 1 1 d . . . . .
C24 C 0.6341(2) 0.7684(3) 0.1954(2) 0.0180(8) Uani 1 1 d . . . . .
C25 C 0.7273(2) 0.8035(3) 0.2116(2) 0.0272(9) Uani 1 1 d . . . . .
H25A H 0.732786 0.889330 0.215066 0.041 Uiso 1 1 calc R U . . .
H25B H 0.739801 0.775006 0.165743 0.041 Uiso 1 1 calc R U . . .
H25C H 0.769072 0.768759 0.264457 0.041 Uiso 1 1 calc R U . . .
C26 C 0.5734(2) 0.8136(3) 0.1081(2) 0.0248(8) Uani 1 1 d . . . . .
H26A H 0.513119 0.789685 0.094139 0.037 Uiso 1 1 calc R U . . .
H26B H 0.591411 0.780600 0.066923 0.037 Uiso 1 1 calc R U . . .
H26C H 0.576631 0.899570 0.107225 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6293(2) 0.6337(3) 0.1971(2) 0.0257(9) Uani 1 1 d . . . . .
H27A H 0.673511 0.604461 0.250761 0.039 Uiso 1 1 calc R U . . .
H27B H 0.640180 0.600891 0.151401 0.039 Uiso 1 1 calc R U . . .
H27C H 0.571011 0.609930 0.190267 0.039 Uiso 1 1 calc R U . . .
C28 C 0.7272(2) 0.9757(3) 0.4769(2) 0.0178(8) Uani 1 1 d . . . . .
C29 C 0.7065(2) 0.9732(3) 0.5531(2) 0.0233(8) Uani 1 1 d . . . . .
H29A H 0.655068 1.022081 0.541904 0.035 Uiso 1 1 calc R U . . .
H29B H 0.756709 1.003823 0.602194 0.035 Uiso 1 1 calc R U . . .
H29C H 0.694703 0.892210 0.563951 0.035 Uiso 1 1 calc R U . . .
C30 C 0.7348(2) 1.1041(3) 0.4552(2) 0.0227(8) Uani 1 1 d . . . . .
H30A H 0.746343 1.107381 0.405613 0.034 Uiso 1 1 calc R U . . .
H30B H 0.782883 1.141924 0.502395 0.034 Uiso 1 1 calc R U . . .
H30C H 0.679927 1.145252 0.443515 0.034 Uiso 1 1 calc R U . . .
C31 C 0.8164(2) 0.9155(3) 0.5023(2) 0.0251(8) Uani 1 1 d . . . . .
H31A H 0.811906 0.832403 0.514513 0.038 Uiso 1 1 calc R U . . .
H31B H 0.860452 0.953965 0.552180 0.038 Uiso 1 1 calc R U . . .
H31C H 0.833559 0.921699 0.456282 0.038 Uiso 1 1 calc R U . . .
Cl2 Cl 0.40257(6) 0.55627(7) 0.27197(6) 0.0247(2) 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
Cl1 P1 2.1337(12) . ?
P1 O1 1.616(2) . ?
P1 C1 1.830(3) . ?
O1 C13 1.399(3) . ?
O2 H2 0.78(4) . ?
O2 C23 1.374(4) . ?
N1 C1 1.328(4) . ?
N1 C2 1.481(4) . ?
N1 C4 1.419(4) . ?
N2 C1 1.328(4) . ?
N2 C3 1.476(4) . ?
N2 C18 1.431(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.523(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.391(4) . ?
C4 C13 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(4) . ?
C6 C7 1.534(4) . ?
C6 C11 1.384(4) . ?
C7 C8 1.532(4) . ?
C7 C9 1.520(4) . ?
C7 C10 1.523(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.402(4) . ?
C12 C13 1.400(4) . ?
C12 C14 1.542(4) . ?
C14 C15 1.535(4) . ?
C14 C16 1.536(4) . ?
C14 C17 1.537(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.387(4) . ?
C18 C23 1.398(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(4) . ?
C20 C21 1.396(4) . ?
C20 C28 1.529(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(4) . ?
C22 C23 1.399(4) . ?
C22 C24 1.542(4) . ?
C24 C25 1.532(4) . ?
C24 C26 1.530(4) . ?
C24 C27 1.536(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 1.535(4) . ?
C28 C30 1.531(4) . ?
C28 C31 1.540(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
# start Validation Reply Form
_vrf_PLAT431_rom143_0m_a         
;
PROBLEM: Short Inter HL..A Contact  Cl2      ..P1       .       2.84 Ang.  
RESPONSE: The intermolecular chlorine --- phosphorus bond distance reported
is acceptable based on the bond length distribution of 
chlorine --- phosphorus bond, which was derived from the
Cambridge Structural Database.
;
# end Validation Reply Form
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 Cl1 99.52(9) . . ?
O1 P1 C1 97.42(13) . . ?
C1 P1 Cl1 91.60(10) . . ?
C13 O1 P1 129.37(19) . . ?
C23 O2 H2 106(3) . . ?
C1 N1 C2 110.6(3) . . ?
C1 N1 C4 125.1(3) . . ?
C4 N1 C2 123.8(3) . . ?
C1 N2 C3 110.9(2) . . ?
C1 N2 C18 126.4(3) . . ?
C18 N2 C3 122.7(2) . . ?
N1 C1 P1 123.3(2) . . ?
N1 C1 N2 111.3(3) . . ?
N2 C1 P1 125.3(2) . . ?
N1 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
N1 C2 C3 102.4(2) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
N2 C3 C2 102.8(2) . . ?
N2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 N1 119.2(3) . . ?
C13 C4 N1 120.3(3) . . ?
C13 C4 C5 120.5(3) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 119.4(3) . . ?
C11 C6 C5 118.0(3) . . ?
C11 C6 C7 122.6(3) . . ?
C8 C7 C6 109.2(3) . . ?
C9 C7 C6 109.7(3) . . ?
C9 C7 C8 109.3(3) . . ?
C9 C7 C10 109.5(3) . . ?
C10 C7 C6 111.7(3) . . ?
C10 C7 C8 107.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11 118.0 . . ?
C6 C11 C12 124.0(3) . . ?
C12 C11 H11 118.0 . . ?
C11 C12 C14 121.7(3) . . ?
C13 C12 C11 115.9(3) . . ?
C13 C12 C14 122.4(3) . . ?
O1 C13 C12 117.7(3) . . ?
C4 C13 O1 120.7(3) . . ?
C4 C13 C12 121.5(3) . . ?
C15 C14 C12 110.0(3) . . ?
C15 C14 C16 110.5(3) . . ?
C15 C14 C17 106.9(2) . . ?
C16 C14 C12 110.6(2) . . ?
C16 C14 C17 107.4(3) . . ?
C17 C14 C12 111.4(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 120.1(3) . . ?
C19 C18 C23 121.7(3) . . ?
C23 C18 N2 118.2(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 116.5(3) . . ?
C19 C20 C28 122.0(3) . . ?
C21 C20 C28 121.4(3) . . ?
C20 C21 H21 117.4 . . ?
C22 C21 C20 125.2(3) . . ?
C22 C21 H21 117.4 . . ?
C21 C22 C23 116.4(3) . . ?
C21 C22 C24 122.3(3) . . ?
C23 C22 C24 121.2(3) . . ?
O2 C23 C18 119.6(3) . . ?
O2 C23 C22 120.8(3) . . ?
C18 C23 C22 119.6(3) . . ?
C25 C24 C22 110.9(3) . . ?
C25 C24 C27 108.5(3) . . ?
C26 C24 C22 112.1(3) . . ?
C26 C24 C25 106.9(3) . . ?
C26 C24 C27 109.7(3) . . ?
C27 C24 C22 108.8(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 C29 111.7(3) . . ?
C20 C28 C30 108.8(3) . . ?
C20 C28 C31 111.5(3) . . ?
C29 C28 C31 107.7(3) . . ?
C30 C28 C29 108.4(3) . . ?
C30 C28 C31 108.6(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
Cl1 P1 O1 C13 70.9(3) . . . . ?
Cl1 P1 C1 N1 -90.4(3) . . . . ?
Cl1 P1 C1 N2 90.6(3) . . . . ?
P1 O1 C13 C4 23.7(4) . . . . ?
P1 O1 C13 C12 -159.6(2) . . . . ?
O1 P1 C1 N1 9.4(3) . . . . ?
O1 P1 C1 N2 -169.5(3) . . . . ?
N1 C2 C3 N2 13.3(3) . . . . ?
N1 C4 C5 C6 -178.6(3) . . . . ?
N1 C4 C13 O1 -7.2(4) . . . . ?
N1 C4 C13 C12 176.3(3) . . . . ?
N2 C18 C19 C20 -176.5(3) . . . . ?
N2 C18 C23 O2 -3.7(4) . . . . ?
N2 C18 C23 C22 174.4(3) . . . . ?
C1 P1 O1 C13 -22.0(3) . . . . ?
C1 N1 C2 C3 -13.5(3) . . . . ?
C1 N1 C4 C5 174.8(3) . . . . ?
C1 N1 C4 C13 -4.1(5) . . . . ?
C1 N2 C3 C2 -9.9(3) . . . . ?
C1 N2 C18 C19 -76.8(4) . . . . ?
C1 N2 C18 C23 106.2(4) . . . . ?
C2 N1 C1 P1 -171.1(2) . . . . ?
C2 N1 C1 N2 8.0(4) . . . . ?
C2 N1 C4 C5 -13.7(4) . . . . ?
C2 N1 C4 C13 167.4(3) . . . . ?
C3 N2 C1 P1 -179.3(2) . . . . ?
C3 N2 C1 N1 1.6(4) . . . . ?
C3 N2 C18 C19 104.0(4) . . . . ?
C3 N2 C18 C23 -73.0(4) . . . . ?
C4 N1 C1 P1 1.4(4) . . . . ?
C4 N1 C1 N2 -179.5(3) . . . . ?
C4 N1 C2 C3 173.9(3) . . . . ?
C4 C5 C6 C7 -178.4(3) . . . . ?
C4 C5 C6 C11 2.0(4) . . . . ?
C5 C4 C13 O1 173.9(3) . . . . ?
C5 C4 C13 C12 -2.6(5) . . . . ?
C5 C6 C7 C8 52.3(4) . . . . ?
C5 C6 C7 C9 -67.4(4) . . . . ?
C5 C6 C7 C10 171.0(3) . . . . ?
C5 C6 C11 C12 -2.0(5) . . . . ?
C6 C11 C12 C13 -0.2(5) . . . . ?
C6 C11 C12 C14 -179.2(3) . . . . ?
C7 C6 C11 C12 178.3(3) . . . . ?
C11 C6 C7 C8 -128.0(3) . . . . ?
C11 C6 C7 C9 112.3(3) . . . . ?
C11 C6 C7 C10 -9.4(4) . . . . ?
C11 C12 C13 O1 -174.1(3) . . . . ?
C11 C12 C13 C4 2.5(5) . . . . ?
C11 C12 C14 C15 115.2(3) . . . . ?
C11 C12 C14 C16 -122.4(3) . . . . ?
C11 C12 C14 C17 -3.1(4) . . . . ?
C13 C4 C5 C6 0.3(5) . . . . ?
C13 C12 C14 C15 -63.8(4) . . . . ?
C13 C12 C14 C16 58.6(4) . . . . ?
C13 C12 C14 C17 177.9(3) . . . . ?
C14 C12 C13 O1 5.0(4) . . . . ?
C14 C12 C13 C4 -178.4(3) . . . . ?
C18 N2 C1 P1 1.4(4) . . . . ?
C18 N2 C1 N1 -177.6(3) . . . . ?
C18 N2 C3 C2 169.4(3) . . . . ?
C18 C19 C20 C21 2.2(4) . . . . ?
C18 C19 C20 C28 179.9(3) . . . . ?
C19 C18 C23 O2 179.4(3) . . . . ?
C19 C18 C23 C22 -2.6(5) . . . . ?
C19 C20 C21 C22 -2.8(5) . . . . ?
C19 C20 C28 C29 22.9(4) . . . . ?
C19 C20 C28 C30 -96.7(3) . . . . ?
C19 C20 C28 C31 143.5(3) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C20 C21 C22 C24 -175.9(3) . . . . ?
C21 C20 C28 C29 -159.5(3) . . . . ?
C21 C20 C28 C30 80.9(4) . . . . ?
C21 C20 C28 C31 -38.9(4) . . . . ?
C21 C22 C23 O2 -180.0(3) . . . . ?
C21 C22 C23 C18 2.0(4) . . . . ?
C21 C22 C24 C25 -7.8(4) . . . . ?
C21 C22 C24 C26 -127.1(3) . . . . ?
C21 C22 C24 C27 111.4(3) . . . . ?
C23 C18 C19 C20 0.4(5) . . . . ?
C23 C22 C24 C25 175.8(3) . . . . ?
C23 C22 C24 C26 56.4(4) . . . . ?
C23 C22 C24 C27 -65.0(4) . . . . ?
C24 C22 C23 O2 -3.3(4) . . . . ?
C24 C22 C23 C18 178.6(3) . . . . ?
C28 C20 C21 C22 179.5(3) . . . . ?

_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_rom165_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2097390'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2021-07-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H89 N4 O4 P, 1.5(C6 H14)'
_chemical_formula_sum            'C71 H110 N4 O4 P'
_chemical_formula_weight         1114.59
_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                   14.8470(16)
_cell_length_b                   15.1289(16)
_cell_length_c                   15.7185(17)
_cell_angle_alpha                71.875(2)
_cell_angle_beta                 83.633(3)
_cell_angle_gamma                77.602(2)
_cell_volume                     3273.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16466
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.513
_cell_measurement_theta_min      1.667
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60679
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.513
_diffrn_reflns_theta_min         1.667
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 1.667
_diffrn_measured_fraction_theta_max 28.513
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImuS micro-focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12912
_reflns_number_total             16466
_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, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         16466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0503
_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)+(0.0539P)²+1.5579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1360
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b), C33(H33a,H33b), C34(H34a,H34b), C64(H64a,H64b),
 C65(H65a,H65b), C66(H66a,H66b), C67(H67a,H67b), C70(H70a,H70b), C71(H71a,H71b)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C22(H22), C24(H24), C36(H36), C38(H38), C51(H51), C53(H53)
2.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C16(H16a,H16b,
 H16c), C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C26(H26a,H26b,H26c), C27(H27a,
 H27b,H27c), C28(H28a,H28b,H28c), C30(H30a,H30b,H30c), C31(H31a,H31b,H31c),
 C32(H32a,H32b,H32c), C42(H42a,H42b,H42c), C43(H43a,H43b,H43c), C44(H44a,H44b,
 H44c), C46(H46a,H46b,H46c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c), C56(H56a,
 H56b,H56c), C57(H57a,H57b,H57c), C58(H58a,H58b,H58c), C60(H60a,H60b,H60c),
 C61(H61a,H61b,H61c), C62(H62a,H62b,H62c), C63(H63a,H63b,H63c), C68(H68a,H68b,
 H68c), C69(H69a,H69b,H69c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.94618(2) 0.39528(3) 0.66647(2) 0.01238(8) Uani 1 1 d . . . . .
O1 O 1.02697(7) 0.42631(7) 0.71043(7) 0.0147(2) Uani 1 1 d . . . . .
O2 O 0.86449(7) 0.40764(7) 0.74524(7) 0.0136(2) Uani 1 1 d . . . . .
O3 O 0.68293(7) 0.24188(7) 0.79538(6) 0.0126(2) Uani 1 1 d . . . . .
O4 O 0.72834(7) 0.11781(7) 0.73496(7) 0.0138(2) Uani 1 1 d . . . . .
N1 N 0.99858(8) 0.27939(8) 0.70277(8) 0.0125(2) Uani 1 1 d . . . . .
N2 N 0.83613(8) 0.19292(8) 0.77085(8) 0.0116(2) Uani 1 1 d . . . . .
N3 N 0.77906(8) 0.35889(8) 0.62132(8) 0.0116(2) Uani 1 1 d . . . . .
N4 N 0.78178(8) 0.23067(8) 0.57512(8) 0.0115(2) Uani 1 1 d . . . . .
C1 C 0.73478(9) 0.27716(10) 0.63990(9) 0.0111(3) Uani 1 1 d . . . . .
H1 H 0.667540 0.298480 0.628195 0.013 Uiso 1 1 calc R U . . .
C2 C 0.74813(9) 0.20752(10) 0.73416(9) 0.0115(3) Uani 1 1 d . . . . .
C3 C 0.79215(10) 0.39202(10) 0.52193(9) 0.0145(3) Uani 1 1 d . . . . .
H3A H 0.847984 0.420609 0.503924 0.017 Uiso 1 1 calc R U . . .
H3B H 0.737985 0.439498 0.495015 0.017 Uiso 1 1 calc R U . . .
C4 C 0.80294(10) 0.30246(10) 0.49255(9) 0.0136(3) Uani 1 1 d . . . . .
H4A H 0.759176 0.311757 0.445976 0.016 Uiso 1 1 calc R U . . .
H4B H 0.866645 0.284513 0.468992 0.016 Uiso 1 1 calc R U . . .
C5 C 0.74282(9) 0.15470(10) 0.57349(9) 0.0115(3) Uani 1 1 d . . . . .
C6 C 0.73572(9) 0.13186(10) 0.49562(9) 0.0127(3) Uani 1 1 d . . . . .
H6 H 0.757634 0.169010 0.439685 0.015 Uiso 1 1 calc R U . . .
C7 C 0.69655(9) 0.05464(10) 0.49926(10) 0.0133(3) Uani 1 1 d . . . . .
C8 C 0.66515(10) 0.00262(10) 0.58302(10) 0.0149(3) Uani 1 1 d . . . . .
H8 H 0.637435 -0.049336 0.585819 0.018 Uiso 1 1 calc R U . . .
C9 C 0.67197(9) 0.02231(10) 0.66341(10) 0.0130(3) Uani 1 1 d . . . . .
C10 C 0.71251(9) 0.09981(10) 0.65683(9) 0.0120(3) Uani 1 1 d . . . . .
C11 C 0.69451(10) 0.02505(10) 0.41464(10) 0.0151(3) Uani 1 1 d . . . . .
C12 C 0.67706(14) 0.11096(12) 0.33083(11) 0.0279(4) Uani 1 1 d . . . . .
H12A H 0.675003 0.089188 0.278641 0.042 Uiso 1 1 calc R U . . .
H12B H 0.726994 0.146683 0.321083 0.042 Uiso 1 1 calc R U . . .
H12C H 0.618052 0.151850 0.339270 0.042 Uiso 1 1 calc R U . . .
C13 C 0.61836(12) -0.03181(14) 0.42295(12) 0.0262(4) Uani 1 1 d . . . . .
H13A H 0.616649 -0.046474 0.366720 0.039 Uiso 1 1 calc R U . . .
H13B H 0.558630 0.005607 0.435433 0.039 Uiso 1 1 calc R U . . .
H13C H 0.631135 -0.090900 0.471994 0.039 Uiso 1 1 calc R U . . .
C14 C 0.78797(11) -0.03687(13) 0.40166(12) 0.0271(4) Uani 1 1 d . . . . .
H14A H 0.786669 -0.060021 0.350183 0.041 Uiso 1 1 calc R U . . .
H14B H 0.800476 -0.090862 0.455651 0.041 Uiso 1 1 calc R U . . .
H14C H 0.836597 0.000614 0.390836 0.041 Uiso 1 1 calc R U . . .
C15 C 0.64151(10) -0.04172(10) 0.75407(10) 0.0154(3) Uani 1 1 d . . . . .
C16 C 0.59267(12) -0.11677(12) 0.74270(11) 0.0231(3) Uani 1 1 d . . . . .
H16A H 0.538494 -0.085396 0.706814 0.035 Uiso 1 1 calc R U . . .
H16B H 0.573073 -0.155157 0.801735 0.035 Uiso 1 1 calc R U . . .
H16C H 0.635239 -0.157688 0.712277 0.035 Uiso 1 1 calc R U . . .
C17 C 0.57313(12) 0.01641(12) 0.80672(11) 0.0235(3) Uani 1 1 d . . . . .
H17A H 0.603291 0.062422 0.819098 0.035 Uiso 1 1 calc R U . . .
H17B H 0.553443 -0.026198 0.863395 0.035 Uiso 1 1 calc R U . . .
H17C H 0.519156 0.049985 0.771173 0.035 Uiso 1 1 calc R U . . .
C18 C 0.72731(11) -0.09415(11) 0.80833(11) 0.0218(3) Uani 1 1 d . . . . .
H18A H 0.769612 -0.131886 0.774685 0.033 Uiso 1 1 calc R U . . .
H18B H 0.708499 -0.136019 0.865855 0.033 Uiso 1 1 calc R U . . .
H18C H 0.758476 -0.047943 0.819029 0.033 Uiso 1 1 calc R U . . .
C19 C 0.82282(9) 0.20264(10) 0.85688(9) 0.0116(3) Uani 1 1 d . . . . .
C20 C 0.72880(9) 0.23216(10) 0.87188(9) 0.0118(3) Uani 1 1 d . . . . .
C21 C 0.69063(10) 0.24964(10) 0.95064(9) 0.0130(3) Uani 1 1 d . . . . .
C22 C 0.75561(10) 0.23575(10) 1.01521(9) 0.0139(3) Uani 1 1 d . . . . .
H22 H 0.733175 0.246138 1.070980 0.017 Uiso 1 1 calc R U . . .
C23 C 0.85054(10) 0.20776(10) 1.00194(9) 0.0129(3) Uani 1 1 d . . . . .
C24 C 0.88508(9) 0.18981(10) 0.92074(9) 0.0129(3) Uani 1 1 d . . . . .
H24 H 0.949311 0.169470 0.910114 0.015 Uiso 1 1 calc R U . . .
C25 C 0.91859(10) 0.19728(11) 1.07307(10) 0.0159(3) Uani 1 1 d . . . . .
C26 C 0.87122(12) 0.23399(15) 1.15036(12) 0.0306(4) Uani 1 1 d . . . . .
H26A H 0.841955 0.300740 1.126787 0.046 Uiso 1 1 calc R U . . .
H26B H 0.917196 0.227941 1.193022 0.046 Uiso 1 1 calc R U . . .
H26C H 0.824177 0.196797 1.180784 0.046 Uiso 1 1 calc R U . . .
C27 C 0.99533(11) 0.25380(12) 1.03062(11) 0.0219(3) Uani 1 1 d . . . . .
H27A H 1.028716 0.229773 0.982498 0.033 Uiso 1 1 calc R U . . .
H27B H 1.038302 0.246679 1.076394 0.033 Uiso 1 1 calc R U . . .
H27C H 0.967845 0.320922 1.005929 0.033 Uiso 1 1 calc R U . . .
C28 C 0.96281(12) 0.09222(12) 1.11182(12) 0.0244(3) Uani 1 1 d . . . . .
H28A H 0.994166 0.067688 1.063252 0.037 Uiso 1 1 calc R U . . .
H28B H 0.914736 0.056048 1.141313 0.037 Uiso 1 1 calc R U . . .
H28C H 1.007708 0.085995 1.155562 0.037 Uiso 1 1 calc R U . . .
C29 C 0.58689(10) 0.28232(11) 0.96623(10) 0.0153(3) Uani 1 1 d . . . . .
C30 C 0.53531(11) 0.20698(12) 0.96045(12) 0.0225(3) Uani 1 1 d . . . . .
H30A H 0.548860 0.196306 0.901590 0.034 Uiso 1 1 calc R U . . .
H30B H 0.468749 0.228783 0.968669 0.034 Uiso 1 1 calc R U . . .
H30C H 0.555351 0.147673 1.007412 0.034 Uiso 1 1 calc R U . . .
C31 C 0.55349(11) 0.37647(12) 0.89438(11) 0.0229(3) Uani 1 1 d . . . . .
H31A H 0.565968 0.367390 0.834813 0.034 Uiso 1 1 calc R U . . .
H31B H 0.586265 0.424632 0.898495 0.034 Uiso 1 1 calc R U . . .
H31C H 0.486994 0.397313 0.904088 0.034 Uiso 1 1 calc R U . . .
C32 C 0.56393(11) 0.29748(14) 1.05880(11) 0.0252(4) Uani 1 1 d . . . . .
H32A H 0.595331 0.346386 1.063544 0.038 Uiso 1 1 calc R U . . .
H32B H 0.584725 0.238039 1.105317 0.038 Uiso 1 1 calc R U . . .
H32C H 0.497074 0.317710 1.066714 0.038 Uiso 1 1 calc R U . . .
C33 C 0.97817(9) 0.20463(10) 0.67222(9) 0.0123(3) Uani 1 1 d . . . . .
H33A H 1.037087 0.165241 0.658587 0.015 Uiso 1 1 calc R U . . .
H33B H 0.945148 0.233960 0.615873 0.015 Uiso 1 1 calc R U . . .
C34 C 0.91985(9) 0.14042(10) 0.73985(10) 0.0128(3) Uani 1 1 d . . . . .
H34A H 0.903338 0.096226 0.711769 0.015 Uiso 1 1 calc R U . . .
H34B H 0.957112 0.102185 0.791971 0.015 Uiso 1 1 calc R U . . .
C35 C 1.07143(9) 0.26377(10) 0.75846(9) 0.0122(3) Uani 1 1 d . . . . .
C36 C 1.12613(9) 0.17909(10) 0.80313(9) 0.0131(3) Uani 1 1 d . . . . .
H36 H 1.114208 0.120516 0.801230 0.016 Uiso 1 1 calc R U . . .
C37 C 1.19984(9) 0.18097(10) 0.85153(9) 0.0131(3) Uani 1 1 d . . . . .
C38 C 1.21318(10) 0.26874(10) 0.85389(10) 0.0145(3) Uani 1 1 d . . . . .
H38 H 1.262601 0.269617 0.886991 0.017 Uiso 1 1 calc R U . . .
C39 C 1.15785(10) 0.35624(10) 0.81019(10) 0.0135(3) Uani 1 1 d . . . . .
C40 C 1.08740(9) 0.35002(10) 0.76257(9) 0.0126(3) Uani 1 1 d . . . . .
C41 C 1.25924(10) 0.08716(10) 0.90329(10) 0.0143(3) Uani 1 1 d . . . . .
C42 C 1.20192(11) 0.03793(11) 0.98552(10) 0.0201(3) Uani 1 1 d . . . . .
H42A H 1.147030 0.025306 0.965525 0.030 Uiso 1 1 calc R U . . .
H42B H 1.182931 0.079180 1.024168 0.030 Uiso 1 1 calc R U . . .
H42C H 1.239383 -0.021974 1.019100 0.030 Uiso 1 1 calc R U . . .
C43 C 1.28913(10) 0.02134(11) 0.84396(10) 0.0184(3) Uani 1 1 d . . . . .
H43A H 1.234376 0.006023 0.826466 0.028 Uiso 1 1 calc R U . . .
H43B H 1.328769 -0.037123 0.877361 0.028 Uiso 1 1 calc R U . . .
H43C H 1.323337 0.053092 0.790170 0.028 Uiso 1 1 calc R U . . .
C44 C 1.34689(10) 0.10191(11) 0.93606(11) 0.0191(3) Uani 1 1 d . . . . .
H44A H 1.383190 0.134980 0.884699 0.029 Uiso 1 1 calc R U . . .
H44B H 1.383732 0.040260 0.966624 0.029 Uiso 1 1 calc R U . . .
H44C H 1.329750 0.139924 0.977784 0.029 Uiso 1 1 calc R U . . .
C45 C 1.17098(10) 0.45065(11) 0.81934(10) 0.0166(3) Uani 1 1 d . . . . .
C46 C 1.08936(11) 0.48464(13) 0.87815(12) 0.0254(4) Uani 1 1 d . . . . .
H46A H 1.094798 0.546100 0.883477 0.038 Uiso 1 1 calc R U . . .
H46B H 1.089999 0.438376 0.937824 0.038 Uiso 1 1 calc R U . . .
H46C H 1.031304 0.491080 0.850607 0.038 Uiso 1 1 calc R U . . .
C47 C 1.17403(13) 0.52632(12) 0.72743(11) 0.0247(3) Uani 1 1 d . . . . .
H47A H 1.226372 0.504732 0.690295 0.037 Uiso 1 1 calc R U . . .
H47B H 1.181151 0.585881 0.735971 0.037 Uiso 1 1 calc R U . . .
H47C H 1.116501 0.536442 0.697628 0.037 Uiso 1 1 calc R U . . .
C48 C 1.26073(11) 0.44002(12) 0.86446(12) 0.0232(3) Uani 1 1 d . . . . .
H48A H 1.313320 0.415277 0.829423 0.035 Uiso 1 1 calc R U . . .
H48B H 1.258848 0.396046 0.925138 0.035 Uiso 1 1 calc R U . . .
H48C H 1.267399 0.501956 0.867651 0.035 Uiso 1 1 calc R U . . .
C49 C 0.77598(9) 0.45521(10) 0.72154(9) 0.0124(3) Uani 1 1 d . . . . .
C50 C 0.73152(10) 0.52627(10) 0.76079(9) 0.0132(3) Uani 1 1 d . . . . .
C51 C 0.64367(10) 0.57313(10) 0.73273(10) 0.0151(3) Uani 1 1 d . . . . .
H51 H 0.613003 0.621745 0.757914 0.018 Uiso 1 1 calc R U . . .
C52 C 0.59744(10) 0.55340(10) 0.66982(10) 0.0143(3) Uani 1 1 d . . . . .
C53 C 0.64226(10) 0.48096(10) 0.63522(10) 0.0142(3) Uani 1 1 d . . . . .
H53 H 0.612257 0.464329 0.593698 0.017 Uiso 1 1 calc R U . . .
C54 C 0.73106(9) 0.43185(10) 0.66040(9) 0.0122(3) Uani 1 1 d . . . . .
C55 C 0.77801(10) 0.55378(10) 0.82915(10) 0.0151(3) Uani 1 1 d . . . . .
C56 C 0.71004(12) 0.62133(12) 0.87203(11) 0.0244(3) Uani 1 1 d . . . . .
H56A H 0.687086 0.680000 0.825494 0.037 Uiso 1 1 calc R U . . .
H56B H 0.741506 0.635964 0.916157 0.037 Uiso 1 1 calc R U . . .
H56C H 0.658077 0.591191 0.901822 0.037 Uiso 1 1 calc R U . . .
C57 C 0.85603(12) 0.60564(12) 0.78062(11) 0.0235(3) Uani 1 1 d . . . . .
H57A H 0.901471 0.563833 0.753343 0.035 Uiso 1 1 calc R U . . .
H57B H 0.886059 0.623302 0.823740 0.035 Uiso 1 1 calc R U . . .
H57C H 0.830317 0.662863 0.733825 0.035 Uiso 1 1 calc R U . . .
C58 C 0.81545(11) 0.46617(11) 0.90646(10) 0.0207(3) Uani 1 1 d . . . . .
H58A H 0.862811 0.422897 0.882598 0.031 Uiso 1 1 calc R U . . .
H58B H 0.764845 0.433748 0.936066 0.031 Uiso 1 1 calc R U . . .
H58C H 0.842517 0.486145 0.949906 0.031 Uiso 1 1 calc R U . . .
C59 C 0.50313(10) 0.61403(11) 0.63979(10) 0.0174(3) Uani 1 1 d . . . . .
C60 C 0.43525(11) 0.61188(13) 0.72145(12) 0.0267(4) Uani 1 1 d . . . . .
H60A H 0.375181 0.650617 0.701521 0.040 Uiso 1 1 calc R U . . .
H60B H 0.459198 0.637213 0.762794 0.040 Uiso 1 1 calc R U . . .
H60C H 0.428130 0.546428 0.752063 0.040 Uiso 1 1 calc R U . . .
C61 C 0.46157(12) 0.58022(13) 0.57349(13) 0.0290(4) Uani 1 1 d . . . . .
H61A H 0.402597 0.622243 0.554575 0.044 Uiso 1 1 calc R U . . .
H61B H 0.451347 0.515476 0.602385 0.044 Uiso 1 1 calc R U . . .
H61C H 0.504136 0.581259 0.521022 0.044 Uiso 1 1 calc R U . . .
C62 C 0.51563(11) 0.71635(11) 0.59220(12) 0.0235(3) Uani 1 1 d . . . . .
H62A H 0.561585 0.716956 0.542301 0.035 Uiso 1 1 calc R U . . .
H62B H 0.536672 0.742237 0.634759 0.035 Uiso 1 1 calc R U . . .
H62C H 0.456592 0.755098 0.569198 0.035 Uiso 1 1 calc R U . . .
C63 C 0.46080(13) 0.28969(14) 0.70434(14) 0.0335(4) Uani 1 1 d . . . . .
H63A H 0.489324 0.336360 0.657188 0.050 Uiso 1 1 calc R U . . .
H63B H 0.509036 0.237932 0.735118 0.050 Uiso 1 1 calc R U . . .
H63C H 0.425381 0.320142 0.747500 0.050 Uiso 1 1 calc R U . . .
C64 C 0.39690(12) 0.25047(12) 0.66293(12) 0.0262(4) Uani 1 1 d . . . . .
H64A H 0.368189 0.203614 0.710992 0.031 Uiso 1 1 calc R U . . .
H64B H 0.433704 0.216966 0.621797 0.031 Uiso 1 1 calc R U . . .
C65 C 0.32107(11) 0.32660(12) 0.61136(11) 0.0231(3) Uani 1 1 d . . . . .
H65A H 0.350081 0.372431 0.562474 0.028 Uiso 1 1 calc R U . . .
H65B H 0.285755 0.361305 0.652226 0.028 Uiso 1 1 calc R U . . .
C66 C 0.25412(12) 0.28904(12) 0.57111(12) 0.0235(3) Uani 1 1 d . . . . .
H66A H 0.289541 0.253182 0.531215 0.028 Uiso 1 1 calc R U . . .
H66B H 0.224039 0.244296 0.620107 0.028 Uiso 1 1 calc R U . . .
C67 C 0.17990(12) 0.36538(12) 0.51816(12) 0.0251(3) Uani 1 1 d . . . . .
H67A H 0.209804 0.411733 0.470700 0.030 Uiso 1 1 calc R U . . .
H67B H 0.142481 0.399374 0.558623 0.030 Uiso 1 1 calc R U . . .
C68 C 0.11624(13) 0.32700(14) 0.47508(13) 0.0307(4) Uani 1 1 d . . . . .
H68A H 0.068327 0.379124 0.444267 0.046 Uiso 1 1 calc R U . . .
H68B H 0.087272 0.280059 0.521470 0.046 Uiso 1 1 calc R U . . .
H68C H 0.152085 0.297074 0.431738 0.046 Uiso 1 1 calc R U . . .
C69 C 0.96028(18) 0.81922(17) 0.65968(16) 0.0495(6) Uani 1 1 d . . . . .
H69A H 0.925829 0.795528 0.624510 0.074 Uiso 1 1 calc R U . . .
H69B H 0.932060 0.809223 0.720487 0.074 Uiso 1 1 calc R U . . .
H69C H 1.024453 0.785077 0.662483 0.074 Uiso 1 1 calc R U . . .
C70 C 0.95797(15) 0.92306(16) 0.61614(15) 0.0414(5) Uani 1 1 d . . . . .
H70A H 0.988924 0.946998 0.654727 0.050 Uiso 1 1 calc R U . . .
H70B H 0.892762 0.956464 0.612984 0.050 Uiso 1 1 calc R U . . .
C71 C 1.00315(13) 0.94789(15) 0.52327(14) 0.0356(4) Uani 1 1 d . . . . .
H71A H 1.069180 0.917267 0.527112 0.043 Uiso 1 1 calc R U . . .
H71B H 0.974610 0.920579 0.485763 0.043 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 1.6626(11) . ?
P1 O2 1.6592(10) . ?
P1 N1 1.7014(12) . ?
O1 C40 1.3925(17) . ?
O2 C49 1.3854(16) . ?
O3 C2 1.4218(16) . ?
O3 C20 1.4001(16) . ?
O4 C2 1.4452(16) . ?
O4 C10 1.3917(16) . ?
N1 C33 1.4558(17) . ?
N1 C35 1.4012(18) . ?
N2 C2 1.4325(17) . ?
N2 C19 1.3933(17) . ?
N2 C34 1.4477(17) . ?
N3 C1 1.4589(17) . ?
N3 C3 1.4889(18) . ?
N3 C54 1.4461(17) . ?
N4 C1 1.4476(17) . ?
N4 C4 1.4634(18) . ?
N4 C5 1.4012(17) . ?
C1 H1 1.0000 . ?
C1 C2 1.5326(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5344(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.3915(19) . ?
C5 C10 1.400(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(2) . ?
C7 C8 1.395(2) . ?
C7 C11 1.5348(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(2) . ?
C9 C10 1.4007(19) . ?
C9 C15 1.536(2) . ?
C11 C12 1.535(2) . ?
C11 C13 1.533(2) . ?
C11 C14 1.531(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.535(2) . ?
C15 C17 1.540(2) . ?
C15 C18 1.538(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.3886(19) . ?
C19 C24 1.3811(19) . ?
C20 C21 1.3810(19) . ?
C21 C22 1.415(2) . ?
C21 C29 1.5302(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(2) . ?
C23 C24 1.4059(19) . ?
C23 C25 1.5388(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.530(2) . ?
C25 C27 1.539(2) . ?
C25 C28 1.538(2) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.532(2) . ?
C29 C31 1.540(2) . ?
C29 C32 1.533(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.5290(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.383(2) . ?
C35 C40 1.397(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.4103(19) . ?
C37 C38 1.396(2) . ?
C37 C41 1.535(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.411(2) . ?
C39 C40 1.3867(19) . ?
C39 C45 1.534(2) . ?
C41 C42 1.542(2) . ?
C41 C43 1.534(2) . ?
C41 C44 1.534(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.539(2) . ?
C45 C47 1.542(2) . ?
C45 C48 1.533(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.4106(19) . ?
C49 C54 1.3956(19) . ?
C50 C51 1.391(2) . ?
C50 C55 1.5396(19) . ?
C51 H51 0.9500 . ?
C51 C52 1.400(2) . ?
C52 C53 1.3846(19) . ?
C52 C59 1.533(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.400(2) . ?
C55 C56 1.534(2) . ?
C55 C57 1.537(2) . ?
C55 C58 1.541(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.538(2) . ?
C59 C61 1.529(2) . ?
C59 C62 1.537(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C64 1.515(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.522(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.522(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.517(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.520(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C70 1.500(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.507(3) . ?
C71 C71 1.505(4) 2_776 ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 N1 90.54(5) . . ?
O2 P1 O1 96.09(5) . . ?
O2 P1 N1 104.13(6) . . ?
C40 O1 P1 114.04(9) . . ?
C49 O2 P1 120.08(9) . . ?
C20 O3 C2 108.21(10) . . ?
C10 O4 C2 122.01(11) . . ?
C33 N1 P1 124.39(10) . . ?
C35 N1 P1 113.05(9) . . ?
C35 N1 C33 122.22(12) . . ?
C2 N2 C34 123.24(11) . . ?
C19 N2 C2 109.20(11) . . ?
C19 N2 C34 123.31(12) . . ?
C1 N3 C3 104.93(10) . . ?
C54 N3 C1 114.87(11) . . ?
C54 N3 C3 114.11(11) . . ?
C1 N4 C4 109.19(11) . . ?
C5 N4 C1 112.58(11) . . ?
C5 N4 C4 121.50(11) . . ?
N3 C1 H1 110.2 . . ?
N3 C1 C2 114.69(11) . . ?
N4 C1 N3 102.36(10) . . ?
N4 C1 H1 110.2 . . ?
N4 C1 C2 108.81(11) . . ?
C2 C1 H1 110.2 . . ?
O3 C2 O4 106.88(10) . . ?
O3 C2 N2 105.04(11) . . ?
O3 C2 C1 109.12(11) . . ?
O4 C2 C1 109.00(11) . . ?
N2 C2 O4 109.91(11) . . ?
N2 C2 C1 116.45(11) . . ?
N3 C3 H3A 110.8 . . ?
N3 C3 H3B 110.8 . . ?
N3 C3 C4 104.78(11) . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
N4 C4 C3 103.49(11) . . ?
N4 C4 H4A 111.1 . . ?
N4 C4 H4B 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.0 . . ?
C6 C5 N4 123.55(13) . . ?
C6 C5 C10 120.73(13) . . ?
C10 C5 N4 115.70(12) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.35(13) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C11 120.54(13) . . ?
C8 C7 C6 117.54(13) . . ?
C8 C7 C11 121.79(13) . . ?
C7 C8 H8 118.0 . . ?
C7 C8 C9 124.06(13) . . ?
C9 C8 H8 118.0 . . ?
C8 C9 C15 121.30(13) . . ?
C10 C9 C8 116.52(13) . . ?
C10 C9 C15 122.09(12) . . ?
O4 C10 C5 120.02(12) . . ?
O4 C10 C9 119.05(12) . . ?
C5 C10 C9 120.77(13) . . ?
C7 C11 C12 112.01(12) . . ?
C13 C11 C7 111.54(12) . . ?
C13 C11 C12 107.25(14) . . ?
C14 C11 C7 108.20(12) . . ?
C14 C11 C12 108.98(14) . . ?
C14 C11 C13 108.80(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 C17 111.08(12) . . ?
C9 C15 C18 109.02(12) . . ?
C16 C15 C9 111.89(12) . . ?
C16 C15 C17 106.90(13) . . ?
C16 C15 C18 107.60(13) . . ?
C18 C15 C17 110.29(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 107.50(12) . . ?
C24 C19 N2 131.07(13) . . ?
C24 C19 C20 121.41(12) . . ?
C19 C20 O3 109.07(11) . . ?
C21 C20 O3 127.63(12) . . ?
C21 C20 C19 123.29(13) . . ?
C20 C21 C22 114.35(12) . . ?
C20 C21 C29 122.75(13) . . ?
C22 C21 C29 122.90(12) . . ?
C21 C22 H22 118.0 . . ?
C23 C22 C21 123.96(13) . . ?
C23 C22 H22 118.0 . . ?
C22 C23 C24 118.99(13) . . ?
C22 C23 C25 121.86(12) . . ?
C24 C23 C25 119.14(12) . . ?
C19 C24 C23 117.98(13) . . ?
C19 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C23 C25 C27 110.08(12) . . ?
C26 C25 C23 112.12(12) . . ?
C26 C25 C27 107.73(13) . . ?
C26 C25 C28 108.35(14) . . ?
C28 C25 C23 109.64(12) . . ?
C28 C25 C27 108.85(13) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 C30 109.50(12) . . ?
C21 C29 C31 109.38(12) . . ?
C21 C29 C32 111.68(12) . . ?
C30 C29 C31 109.64(13) . . ?
C30 C29 C32 108.09(13) . . ?
C32 C29 C31 108.52(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 C33 H33A 108.8 . . ?
N1 C33 H33B 108.8 . . ?
N1 C33 C34 114.00(11) . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
N2 C34 C33 112.76(11) . . ?
N2 C34 H34A 109.0 . . ?
N2 C34 H34B 109.0 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 N1 129.00(13) . . ?
C36 C35 C40 120.74(13) . . ?
C40 C35 N1 110.23(12) . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.05(13) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 C41 119.32(13) . . ?
C38 C37 C36 118.25(13) . . ?
C38 C37 C41 122.37(13) . . ?
C37 C38 H38 117.9 . . ?
C37 C38 C39 124.11(13) . . ?
C39 C38 H38 117.9 . . ?
C38 C39 C45 122.45(13) . . ?
C40 C39 C38 115.03(13) . . ?
C40 C39 C45 122.43(13) . . ?
O1 C40 C35 111.42(12) . . ?
C39 C40 O1 125.71(13) . . ?
C39 C40 C35 122.82(13) . . ?
C37 C41 C42 108.89(12) . . ?
C43 C41 C37 110.65(12) . . ?
C43 C41 C42 108.81(12) . . ?
C44 C41 C37 112.27(12) . . ?
C44 C41 C42 108.45(12) . . ?
C44 C41 C43 107.70(12) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 C46 107.65(12) . . ?
C39 C45 C47 111.76(12) . . ?
C46 C45 C47 109.64(14) . . ?
C48 C45 C39 111.94(13) . . ?
C48 C45 C46 108.39(13) . . ?
C48 C45 C47 107.41(13) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O2 C49 C50 119.32(12) . . ?
O2 C49 C54 120.12(12) . . ?
C54 C49 C50 120.56(13) . . ?
C49 C50 C55 122.38(13) . . ?
C51 C50 C49 116.68(13) . . ?
C51 C50 C55 120.92(12) . . ?
C50 C51 H51 117.8 . . ?
C50 C51 C52 124.35(13) . . ?
C52 C51 H51 117.8 . . ?
C51 C52 C59 119.59(13) . . ?
C53 C52 C51 117.10(13) . . ?
C53 C52 C59 123.27(13) . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 121.07(13) . . ?
C54 C53 H53 119.5 . . ?
C49 C54 N3 118.93(12) . . ?
C49 C54 C53 120.18(13) . . ?
C53 C54 N3 120.85(12) . . ?
C50 C55 C58 111.38(12) . . ?
C56 C55 C50 111.73(12) . . ?
C56 C55 C57 107.36(13) . . ?
C56 C55 C58 106.56(12) . . ?
C57 C55 C50 108.97(12) . . ?
C57 C55 C58 110.75(13) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C52 C59 C60 110.12(13) . . ?
C52 C59 C62 108.56(12) . . ?
C61 C59 C52 112.33(12) . . ?
C61 C59 C60 108.58(14) . . ?
C61 C59 C62 107.46(14) . . ?
C62 C59 C60 109.73(13) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
C63 C64 H64A 109.0 . . ?
C63 C64 H64B 109.0 . . ?
C63 C64 C65 113.09(15) . . ?
H64A C64 H64B 107.8 . . ?
C65 C64 H64A 109.0 . . ?
C65 C64 H64B 109.0 . . ?
C64 C65 H65A 108.7 . . ?
C64 C65 H65B 108.7 . . ?
C64 C65 C66 114.32(14) . . ?
H65A C65 H65B 107.6 . . ?
C66 C65 H65A 108.7 . . ?
C66 C65 H65B 108.7 . . ?
C65 C66 H66A 108.7 . . ?
C65 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C67 C66 C65 114.10(14) . . ?
C67 C66 H66A 108.7 . . ?
C67 C66 H66B 108.7 . . ?
C66 C67 H67A 108.9 . . ?
C66 C67 H67B 108.9 . . ?
C66 C67 C68 113.37(15) . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
C69 C70 H70A 108.6 . . ?
C69 C70 H70B 108.6 . . ?
C69 C70 C71 114.87(19) . . ?
H70A C70 H70B 107.5 . . ?
C71 C70 H70A 108.6 . . ?
C71 C70 H70B 108.6 . . ?
C70 C71 H71A 108.4 . . ?
C70 C71 H71B 108.4 . . ?
C71 C71 C70 115.5(2) 2_776 . ?
C71 C71 H71A 108.4 2_776 . ?
C71 C71 H71B 108.4 2_776 . ?
H71A C71 H71B 107.5 . . ?

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 O1 C40 C35 6.00(14) . . . . ?
P1 O1 C40 C39 -176.67(11) . . . . ?
P1 O2 C49 C50 -131.11(12) . . . . ?
P1 O2 C49 C54 49.81(16) . . . . ?
P1 N1 C33 C34 -104.37(13) . . . . ?
P1 N1 C35 C36 176.68(12) . . . . ?
P1 N1 C35 C40 -5.63(14) . . . . ?
O1 P1 O2 C49 133.74(10) . . . . ?
O1 P1 N1 C33 -165.73(11) . . . . ?
O1 P1 N1 C35 7.68(10) . . . . ?
O2 P1 O1 C40 96.48(9) . . . . ?
O2 P1 N1 C33 97.85(11) . . . . ?
O2 P1 N1 C35 -88.74(10) . . . . ?
O2 C49 C50 C51 178.47(12) . . . . ?
O2 C49 C50 C55 0.4(2) . . . . ?
O2 C49 C54 N3 -1.2(2) . . . . ?
O2 C49 C54 C53 -178.89(12) . . . . ?
O3 C20 C21 C22 -178.28(13) . . . . ?
O3 C20 C21 C29 1.1(2) . . . . ?
N1 P1 O1 C40 -7.79(10) . . . . ?
N1 P1 O2 C49 -134.15(10) . . . . ?
N1 C33 C34 N2 52.63(16) . . . . ?
N1 C35 C36 C37 176.11(13) . . . . ?
N1 C35 C40 O1 -0.11(16) . . . . ?
N1 C35 C40 C39 -177.54(12) . . . . ?
N2 C19 C20 O3 -0.51(15) . . . . ?
N2 C19 C20 C21 -179.52(13) . . . . ?
N2 C19 C24 C23 178.27(14) . . . . ?
N3 C1 C2 O3 81.94(13) . . . . ?
N3 C1 C2 O4 -161.67(10) . . . . ?
N3 C1 C2 N2 -36.68(16) . . . . ?
N3 C3 C4 N4 7.90(14) . . . . ?
N4 C1 C2 O3 -164.14(10) . . . . ?
N4 C1 C2 O4 -47.76(14) . . . . ?
N4 C1 C2 N2 77.24(14) . . . . ?
N4 C5 C6 C7 179.58(13) . . . . ?
N4 C5 C10 O4 -4.87(18) . . . . ?
N4 C5 C10 C9 179.67(12) . . . . ?
C1 N3 C3 C4 -29.27(14) . . . . ?
C1 N3 C54 C49 119.39(14) . . . . ?
C1 N3 C54 C53 -62.92(17) . . . . ?
C1 N4 C4 C3 16.65(14) . . . . ?
C1 N4 C5 C6 143.55(13) . . . . ?
C1 N4 C5 C10 -37.98(16) . . . . ?
C2 O3 C20 C19 6.59(15) . . . . ?
C2 O3 C20 C21 -174.46(14) . . . . ?
C2 O4 C10 C5 20.00(18) . . . . ?
C2 O4 C10 C9 -164.46(12) . . . . ?
C2 N2 C19 C20 -5.75(15) . . . . ?
C2 N2 C19 C24 175.68(14) . . . . ?
C2 N2 C34 C33 97.46(15) . . . . ?
C3 N3 C1 N4 39.11(13) . . . . ?
C3 N3 C1 C2 156.76(11) . . . . ?
C3 N3 C54 C49 -119.37(14) . . . . ?
C3 N3 C54 C53 58.32(17) . . . . ?
C4 N4 C1 N3 -35.04(13) . . . . ?
C4 N4 C1 C2 -156.80(11) . . . . ?
C4 N4 C5 C6 11.3(2) . . . . ?
C4 N4 C5 C10 -170.23(12) . . . . ?
C5 N4 C1 N3 -173.11(11) . . . . ?
C5 N4 C1 C2 65.14(14) . . . . ?
C5 N4 C4 C3 150.29(12) . . . . ?
C5 C6 C7 C8 0.2(2) . . . . ?
C5 C6 C7 C11 -175.83(13) . . . . ?
C6 C5 C10 O4 173.64(12) . . . . ?
C6 C5 C10 C9 -1.8(2) . . . . ?
C6 C7 C8 C9 -1.1(2) . . . . ?
C6 C7 C11 C12 -37.20(19) . . . . ?
C6 C7 C11 C13 -157.42(14) . . . . ?
C6 C7 C11 C14 82.95(17) . . . . ?
C7 C8 C9 C10 0.5(2) . . . . ?
C7 C8 C9 C15 -176.07(13) . . . . ?
C8 C7 C11 C12 146.92(14) . . . . ?
C8 C7 C11 C13 26.70(19) . . . . ?
C8 C7 C11 C14 -92.93(17) . . . . ?
C8 C9 C10 O4 -174.53(12) . . . . ?
C8 C9 C10 C5 1.0(2) . . . . ?
C8 C9 C15 C16 -7.91(19) . . . . ?
C8 C9 C15 C17 -127.29(15) . . . . ?
C8 C9 C15 C18 110.98(15) . . . . ?
C10 O4 C2 O3 125.57(12) . . . . ?
C10 O4 C2 N2 -120.97(13) . . . . ?
C10 O4 C2 C1 7.76(16) . . . . ?
C10 C5 C6 C7 1.2(2) . . . . ?
C10 C9 C15 C16 175.72(13) . . . . ?
C10 C9 C15 C17 56.34(18) . . . . ?
C10 C9 C15 C18 -65.39(17) . . . . ?
C11 C7 C8 C9 174.91(13) . . . . ?
C15 C9 C10 O4 2.0(2) . . . . ?
C15 C9 C10 C5 177.51(13) . . . . ?
C19 N2 C2 O3 9.56(14) . . . . ?
C19 N2 C2 O4 -105.09(12) . . . . ?
C19 N2 C2 C1 130.38(12) . . . . ?
C19 N2 C34 C33 -108.24(15) . . . . ?
C19 C20 C21 C22 0.5(2) . . . . ?
C19 C20 C21 C29 179.89(13) . . . . ?
C20 O3 C2 O4 107.00(12) . . . . ?
C20 O3 C2 N2 -9.74(14) . . . . ?
C20 O3 C2 C1 -135.27(11) . . . . ?
C20 C19 C24 C23 -0.1(2) . . . . ?
C20 C21 C22 C23 0.6(2) . . . . ?
C20 C21 C29 C30 61.03(18) . . . . ?
C20 C21 C29 C31 -59.14(18) . . . . ?
C20 C21 C29 C32 -179.28(14) . . . . ?
C21 C22 C23 C24 -1.5(2) . . . . ?
C21 C22 C23 C25 177.66(13) . . . . ?
C22 C21 C29 C30 -119.67(15) . . . . ?
C22 C21 C29 C31 120.16(15) . . . . ?
C22 C21 C29 C32 0.0(2) . . . . ?
C22 C23 C24 C19 1.2(2) . . . . ?
C22 C23 C25 C26 -8.0(2) . . . . ?
C22 C23 C25 C27 -127.89(15) . . . . ?
C22 C23 C25 C28 112.39(15) . . . . ?
C24 C19 C20 O3 178.23(12) . . . . ?
C24 C19 C20 C21 -0.8(2) . . . . ?
C24 C23 C25 C26 171.15(14) . . . . ?
C24 C23 C25 C27 51.26(18) . . . . ?
C24 C23 C25 C28 -68.46(17) . . . . ?
C25 C23 C24 C19 -177.98(13) . . . . ?
C29 C21 C22 C23 -178.74(14) . . . . ?
C33 N1 C35 C36 -9.7(2) . . . . ?
C33 N1 C35 C40 167.94(12) . . . . ?
C34 N2 C2 O3 166.99(12) . . . . ?
C34 N2 C2 O4 52.34(16) . . . . ?
C34 N2 C2 C1 -72.19(17) . . . . ?
C34 N2 C19 C20 -163.16(12) . . . . ?
C34 N2 C19 C24 18.3(2) . . . . ?
C35 N1 C33 C34 82.80(16) . . . . ?
C35 C36 C37 C38 1.4(2) . . . . ?
C35 C36 C37 C41 178.41(12) . . . . ?
C36 C35 C40 O1 177.79(12) . . . . ?
C36 C35 C40 C39 0.4(2) . . . . ?
C36 C37 C38 C39 -0.5(2) . . . . ?
C36 C37 C41 C42 -71.34(16) . . . . ?
C36 C37 C41 C43 48.20(17) . . . . ?
C36 C37 C41 C44 168.56(12) . . . . ?
C37 C38 C39 C40 -0.4(2) . . . . ?
C37 C38 C39 C45 176.02(13) . . . . ?
C38 C37 C41 C42 105.53(15) . . . . ?
C38 C37 C41 C43 -134.93(14) . . . . ?
C38 C37 C41 C44 -14.58(19) . . . . ?
C38 C39 C40 O1 -176.52(12) . . . . ?
C38 C39 C40 C35 0.5(2) . . . . ?
C38 C39 C45 C46 -107.73(16) . . . . ?
C38 C39 C45 C47 131.82(15) . . . . ?
C38 C39 C45 C48 11.29(19) . . . . ?
C40 C35 C36 C37 -1.4(2) . . . . ?
C40 C39 C45 C46 68.48(18) . . . . ?
C40 C39 C45 C47 -51.97(19) . . . . ?
C40 C39 C45 C48 -172.50(13) . . . . ?
C41 C37 C38 C39 -177.41(13) . . . . ?
C45 C39 C40 O1 7.0(2) . . . . ?
C45 C39 C40 C35 -175.94(13) . . . . ?
C49 C50 C51 C52 0.8(2) . . . . ?
C49 C50 C55 C56 -171.18(14) . . . . ?
C49 C50 C55 C57 70.34(17) . . . . ?
C49 C50 C55 C58 -52.13(18) . . . . ?
C50 C49 C54 N3 179.74(12) . . . . ?
C50 C49 C54 C53 2.0(2) . . . . ?
C50 C51 C52 C53 1.4(2) . . . . ?
C50 C51 C52 C59 -176.21(14) . . . . ?
C51 C50 C55 C56 10.8(2) . . . . ?
C51 C50 C55 C57 -107.69(16) . . . . ?
C51 C50 C55 C58 129.84(15) . . . . ?
C51 C52 C53 C54 -1.8(2) . . . . ?
C51 C52 C59 C60 -56.89(18) . . . . ?
C51 C52 C59 C61 -178.04(14) . . . . ?
C51 C52 C59 C62 63.27(18) . . . . ?
C52 C53 C54 N3 -177.46(13) . . . . ?
C52 C53 C54 C49 0.2(2) . . . . ?
C53 C52 C59 C60 125.69(16) . . . . ?
C53 C52 C59 C61 4.5(2) . . . . ?
C53 C52 C59 C62 -114.15(16) . . . . ?
C54 N3 C1 N4 165.24(11) . . . . ?
C54 N3 C1 C2 -77.11(15) . . . . ?
C54 N3 C3 C4 -155.87(11) . . . . ?
C54 C49 C50 C51 -2.5(2) . . . . ?
C54 C49 C50 C55 179.44(13) . . . . ?
C55 C50 C51 C52 178.90(14) . . . . ?
C59 C52 C53 C54 175.64(13) . . . . ?
C63 C64 C65 C66 -178.40(14) . . . . ?
C64 C65 C66 C67 -178.78(14) . . . . ?
C65 C66 C67 C68 177.49(14) . . . . ?
C69 C70 C71 C71 176.8(2) . . . 2_776 ?

_olex2_submission_special_instructions 'No special instructions were received'
