# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_cc_a
_database_code_depnum_ccdc_archive 'CCDC 2244191'
loop_
_audit_author_name
_audit_author_address
'Loewe P.'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2020-12-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2013-4
loop_
_audit_author_email
p.loewe@uni-muenster.de
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'I, C23 H48 N6 P'
_chemical_formula_sum            'C23 H48 I N6 P'
_chemical_formula_weight         566.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.1223(6)
_cell_length_b                   10.6267(3)
_cell_length_c                   11.3533(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.0870(10)
_cell_angle_gamma                90
_cell_volume                     2761.92(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.658
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0833 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.8239.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'diffusion of diethyl ether in a saturated dichloromethane solution'
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22617
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.468
_diffrn_reflns_theta_min         1.779
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.59
_diffrn_source_power             0.0295
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3595
_reflns_number_total             3829
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.566
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.238
_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)+(0.0291P)²+8.5736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0985
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.002
3. Others
 Fixed Sof: P1(0.5) N2(0.5) C1(0.5) N1(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B)
4.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C)
;
_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
I1 I 0.5000 0.29193(2) 0.2500 0.03681(10) Uani 1 2 d S T P . .
P1 P 0.73661(5) 0.24334(11) 0.44324(10) 0.0163(2) Uani 0.5 1 d . . P . .
N4 N 0.63366(8) 0.45135(19) 0.53048(18) 0.0200(4) Uani 1 1 d . . . . .
N3 N 0.60637(9) 0.2589(2) 0.5753(2) 0.0226(4) Uani 1 1 d . . . . .
N2 N 0.6995(4) 0.2744(8) 0.5052(6) 0.0199(14) Uani 0.5 1 d . U P A 2
C2 C 0.64924(10) 0.3291(2) 0.5414(2) 0.0188(4) Uani 1 1 d . . . . .
C4 C 0.57111(10) 0.4628(2) 0.5353(2) 0.0235(5) Uani 1 1 d . . . . .
H4A H 0.5497 0.4774 0.4567 0.028 Uiso 1 1 calc R U . . .
H4B H 0.5631 0.5310 0.5874 0.028 Uiso 1 1 calc R U . . .
C9 C 0.66426(11) 0.5531(3) 0.4737(3) 0.0272(5) Uani 1 1 d . . . . .
C3 C 0.55512(10) 0.3365(2) 0.5843(2) 0.0246(5) Uani 1 1 d . . . . .
H3A H 0.5482 0.3441 0.6663 0.030 Uiso 1 1 calc R U . . .
H3B H 0.5206 0.3017 0.5373 0.030 Uiso 1 1 calc R U . . .
C5 C 0.60701(11) 0.1197(3) 0.5960(3) 0.0305(6) Uani 1 1 d . . . . .
C10 C 0.63226(14) 0.6772(3) 0.4908(4) 0.0432(8) Uani 1 1 d . . . . .
H10A H 0.5938 0.6744 0.4462 0.065 Uiso 1 1 calc R U . . .
H10B H 0.6537 0.7461 0.4632 0.065 Uiso 1 1 calc R U . . .
H10C H 0.6294 0.6887 0.5736 0.065 Uiso 1 1 calc R U . . .
C7 C 0.60878(14) 0.0520(3) 0.4795(3) 0.0388(7) Uani 1 1 d . . . . .
H7A H 0.5768 0.0798 0.4222 0.058 Uiso 1 1 calc R U . . .
H7B H 0.6056 -0.0370 0.4915 0.058 Uiso 1 1 calc R U . . .
H7C H 0.6450 0.0702 0.4508 0.058 Uiso 1 1 calc R U . . .
C11 C 0.72631(12) 0.5679(3) 0.5355(3) 0.0396(7) Uani 1 1 d . . . . .
H11A H 0.7259 0.5823 0.6189 0.059 Uiso 1 1 calc R U . . .
H11B H 0.7444 0.6382 0.5019 0.059 Uiso 1 1 calc R U . . .
H11C H 0.7480 0.4928 0.5249 0.059 Uiso 1 1 calc R U . . .
C6 C 0.65849(14) 0.0834(3) 0.6890(3) 0.0438(8) Uani 1 1 d . . . . .
H6A H 0.6944 0.1004 0.6585 0.066 Uiso 1 1 calc R U . . .
H6B H 0.6563 -0.0046 0.7069 0.066 Uiso 1 1 calc R U . . .
H6C H 0.6572 0.1317 0.7601 0.066 Uiso 1 1 calc R U . . .
C8 C 0.55124(16) 0.0846(4) 0.6470(5) 0.0624(12) Uani 1 1 d . . . . .
H8A H 0.5485 0.1345 0.7165 0.094 Uiso 1 1 calc R U . . .
H8B H 0.5524 -0.0029 0.6679 0.094 Uiso 1 1 calc R U . . .
H8C H 0.5179 0.1004 0.5884 0.094 Uiso 1 1 calc R U . . .
C12 C 0.66224(16) 0.5273(4) 0.3424(3) 0.0484(9) Uani 1 1 d . . . . .
H12A H 0.6836 0.4517 0.3316 0.073 Uiso 1 1 calc R U . . .
H12B H 0.6795 0.5966 0.3056 0.073 Uiso 1 1 calc R U . . .
H12C H 0.6224 0.5174 0.3065 0.073 Uiso 1 1 calc R U . . .
C1 C 0.7082(2) 0.2162(5) 0.3068(5) 0.0251(10) Uani 0.5 1 d . . P . .
N1 N 0.7008(4) 0.2926(8) 0.5414(6) 0.0196(14) Uani 0.5 1 d . U P A 1
H1A H 0.665(3) 0.230(6) 0.283(6) 0.10(2) Uiso 1 1 d . . . . .
H1B H 0.736(4) 0.197(7) 0.259(8) 0.15(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N2 1.523(9) 7_656 ?
P1 C1 1.621(5) . ?
P1 N1 1.569(7) . ?
N4 C2 1.349(3) . ?
N4 C4 1.460(3) . ?
N4 C9 1.488(3) . ?
N3 C2 1.339(3) . ?
N3 C3 1.459(3) . ?
N3 C5 1.497(3) . ?
N2 P1 1.523(9) 7_656 ?
N2 C2 1.411(8) . ?
C2 N1 1.254(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.518(4) . ?
C9 C10 1.538(4) . ?
C9 C11 1.514(4) . ?
C9 C12 1.510(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C7 1.511(5) . ?
C5 C6 1.526(4) . ?
C5 C8 1.532(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C1 H1A 1.00(6) . ?
C1 H1B 0.92(8) . ?
N1 P1 1.483(10) 7_656 ?

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
N2 P1 C1 125.9(3) 7_656 . ?
N1 P1 C1 123.7(4) . . ?
C2 N4 C4 109.26(19) . . ?
C2 N4 C9 127.1(2) . . ?
C4 N4 C9 119.3(2) . . ?
C2 N3 C3 110.3(2) . . ?
C2 N3 C5 127.1(2) . . ?
C3 N3 C5 122.5(2) . . ?
C2 N2 P1 137.2(5) . 7_656 ?
N4 C2 N2 126.1(4) . . ?
N3 C2 N4 111.3(2) . . ?
N3 C2 N2 121.8(4) . . ?
N1 C2 N4 122.6(5) . . ?
N1 C2 N3 124.7(5) . . ?
N4 C4 H4A 111.1 . . ?
N4 C4 H4B 111.1 . . ?
N4 C4 C3 103.51(19) . . ?
H4A C4 H4B 109.0 . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
N4 C9 C10 107.6(2) . . ?
N4 C9 C11 110.6(2) . . ?
N4 C9 C12 110.2(2) . . ?
C11 C9 C10 107.1(3) . . ?
C12 C9 C10 109.4(3) . . ?
C12 C9 C11 111.9(3) . . ?
N3 C3 C4 103.40(18) . . ?
N3 C3 H3A 111.1 . . ?
N3 C3 H3B 111.1 . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
N3 C5 C7 109.5(2) . . ?
N3 C5 C6 110.4(2) . . ?
N3 C5 C8 108.0(2) . . ?
C7 C5 C6 111.8(3) . . ?
C7 C5 C8 110.0(3) . . ?
C6 C5 C8 107.0(3) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 . . ?
P1 C1 H1A 119(4) . . ?
P1 C1 H1B 113(5) . . ?
H1A C1 H1B 128(7) . . ?
P1 N1 P1 52.7(3) 7_656 . ?
C2 N1 P1 134.4(6) . . ?
C2 N1 P1 172.7(5) . 7_656 ?

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 N2 C2 N4 85.2(10) 7_656 . . . ?
P1 N2 C2 N3 -105.2(9) 7_656 . . . ?
P1 N2 C2 N1 -0.1(15) 7_656 . . . ?
N4 C2 N1 P1 -93.7(9) . . . . ?
N4 C4 C3 N3 -12.8(2) . . . . ?
N3 C2 N1 P1 100.3(9) . . . . ?
N2 P1 N1 P1 -3.7(7) 7_656 . . 7_656 ?
N2 P1 N1 C2 174.1(6) 7_656 . . . ?
N2 C2 N1 P1 13.3(16) . . . . ?
C2 N4 C4 C3 15.1(3) . . . . ?
C2 N4 C9 C10 -176.2(3) . . . . ?
C2 N4 C9 C11 -59.6(3) . . . . ?
C2 N4 C9 C12 64.6(3) . . . . ?
C2 N3 C3 C4 6.9(3) . . . . ?
C2 N3 C5 C7 -66.5(3) . . . . ?
C2 N3 C5 C6 57.0(4) . . . . ?
C2 N3 C5 C8 173.7(3) . . . . ?
C4 N4 C2 N3 -11.6(3) . . . . ?
C4 N4 C2 N2 158.9(4) . . . . ?
C4 N4 C2 N1 -179.3(4) . . . . ?
C4 N4 C9 C10 29.9(3) . . . . ?
C4 N4 C9 C11 146.5(2) . . . . ?
C4 N4 C9 C12 -89.3(3) . . . . ?
C9 N4 C2 N3 -167.6(2) . . . . ?
C9 N4 C2 N2 2.9(5) . . . . ?
C9 N4 C2 N1 24.8(5) . . . . ?
C9 N4 C4 C3 173.2(2) . . . . ?
C3 N3 C2 N4 2.6(3) . . . . ?
C3 N3 C2 N2 -168.4(4) . . . . ?
C3 N3 C2 N1 170.0(4) . . . . ?
C3 N3 C5 C7 110.1(3) . . . . ?
C3 N3 C5 C6 -126.4(3) . . . . ?
C3 N3 C5 C8 -9.7(4) . . . . ?
C5 N3 C2 N4 179.6(2) . . . . ?
C5 N3 C2 N2 8.6(5) . . . . ?
C5 N3 C2 N1 -13.1(5) . . . . ?
C5 N3 C3 C4 -170.2(2) . . . . ?
C1 P1 N1 P1 176.3(3) . . . 7_656 ?
C1 P1 N1 C2 -5.9(12) . . . . ?

_olex2_date_sample_data_collection 2020-10-24
_olex2_date_sample_submission    2020-09-24
_olex2_submission_original_sample_id PL656
_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_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 2244192'
loop_
_audit_author_name
_audit_author_address
'Loewe P.'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2020-12-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2013-4
loop_
_audit_author_email
p.loewe@uni-muenster.de
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H47 I N6 P, I'
_chemical_formula_sum            'C23 H47 I2 N6 P'
_chemical_formula_weight         692.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.5526(3)
_cell_length_b                   12.6149(5)
_cell_length_c                   14.1053(5)
_cell_angle_alpha                106.682(2)
_cell_angle_beta                 106.508(2)
_cell_angle_gamma                103.779(2)
_cell_volume                     1463.44(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.27
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.362
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1071 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.7411.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.574
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.061
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.325
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.59
_diffrn_source_power             0.0295
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7751
_reflns_number_total             8672
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.948
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         8672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.085
_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)+(0.0428P)²+1.4620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0873
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: I1B(0.96) I1(0.04)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C6(H6A,H6B)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C11(H11A,H11B,
 H11C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C18(H18A,
 H18B,H18C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C9(H9A,H9B,H9C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1B I 0.67065(2) 0.22057(2) 0.53614(2) 0.01558(5) Uani 0.96 1 d . . P A 1
I2 I 0.74456(2) 0.15455(2) 0.27594(2) 0.02370(5) Uani 1 1 d . . . . .
P1 P 0.57704(7) 0.25005(5) 0.68684(5) 0.01265(11) Uani 1 1 d . . . . .
N2 N 0.6619(2) 0.56401(17) 0.72961(17) 0.0166(4) Uani 1 1 d . . . . .
N3 N 0.4021(2) 0.48486(18) 0.65065(17) 0.0164(4) Uani 1 1 d . . . . .
N5 N 0.7822(2) 0.11633(18) 0.85195(17) 0.0149(4) Uani 1 1 d . . . . .
N6 N 0.5987(2) 0.16671(18) 0.90277(17) 0.0150(4) Uani 1 1 d . . . . .
N4 N 0.6925(2) 0.25588(17) 0.79462(16) 0.0142(4) Uani 1 1 d . . . . .
N1 N 0.5332(2) 0.36227(18) 0.69680(17) 0.0163(4) Uani 1 1 d . . . . .
C16 C 0.8767(3) 0.0900(2) 0.7861(2) 0.0153(4) Uani 1 1 d . . . . .
C2 C 0.5351(3) 0.4638(2) 0.69225(19) 0.0144(4) Uani 1 1 d . . . . .
C3 C 0.6044(3) 0.6619(2) 0.7268(2) 0.0207(5) Uani 1 1 d . . . . .
H3A H 0.6707 0.7189 0.7078 0.025 Uiso 1 1 calc R U . . .
H3B H 0.6004 0.7039 0.7964 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6891(3) 0.18204(19) 0.84520(19) 0.0134(4) Uani 1 1 d . . . . .
C1 C 0.4116(3) 0.1175(2) 0.6293(2) 0.0198(5) Uani 1 1 d . . . B 1
H1A H 0.3383 0.1156 0.5635 0.030 Uiso 1 1 calc R U . B 1
H1B H 0.3605 0.1149 0.6801 0.030 Uiso 1 1 calc R U . B 1
H1C H 0.4453 0.0492 0.6125 0.030 Uiso 1 1 calc R U . B 1
C20 C 0.5353(3) 0.2522(2) 0.9580(2) 0.0164(4) Uani 1 1 d . . . . .
C19 C 0.7695(3) 0.0033(2) 0.6735(2) 0.0220(5) Uani 1 1 d . . . . .
H19A H 0.7016 -0.0660 0.6771 0.033 Uiso 1 1 calc R U . . .
H19B H 0.8321 -0.0214 0.6331 0.033 Uiso 1 1 calc R U . . .
H19C H 0.7057 0.0414 0.6377 0.033 Uiso 1 1 calc R U . . .
C17 C 0.9777(3) 0.2030(2) 0.7852(2) 0.0191(5) Uani 1 1 d . . . . .
H17A H 0.9110 0.2388 0.7487 0.029 Uiso 1 1 calc R U . . .
H17B H 1.0458 0.1843 0.7474 0.029 Uiso 1 1 calc R U . . .
H17C H 1.0415 0.2584 0.8589 0.029 Uiso 1 1 calc R U . . .
C11 C 0.9163(3) 0.7178(2) 0.8470(2) 0.0271(6) Uani 1 1 d . . . . .
H11A H 0.9295 0.7335 0.7854 0.041 Uiso 1 1 calc R U . . .
H11B H 1.0186 0.7351 0.9008 0.041 Uiso 1 1 calc R U . . .
H11C H 0.8639 0.7680 0.8781 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8177(3) 0.5878(2) 0.8109(2) 0.0181(5) Uani 1 1 d . . . . .
C10 C 0.9010(3) 0.5133(2) 0.7605(2) 0.0238(5) Uani 1 1 d . . . . .
H10A H 0.8450 0.4297 0.7421 0.036 Uiso 1 1 calc R U . . .
H10B H 1.0075 0.5362 0.8114 0.036 Uiso 1 1 calc R U . . .
H10C H 0.9040 0.5260 0.6957 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4248(3) 0.1851(2) 0.9982(2) 0.0227(5) Uani 1 1 d . . . . .
H22A H 0.3488 0.1128 0.9390 0.034 Uiso 1 1 calc R U . . .
H22B H 0.3701 0.2350 1.0267 0.034 Uiso 1 1 calc R U . . .
H22C H 0.4848 0.1647 1.0549 0.034 Uiso 1 1 calc R U . . .
C21 C 0.6706(3) 0.3538(2) 1.0522(2) 0.0241(5) Uani 1 1 d . . . . .
H21A H 0.7252 0.3226 1.1016 0.036 Uiso 1 1 calc R U . . .
H21B H 0.6304 0.4101 1.0896 0.036 Uiso 1 1 calc R U . . .
H21C H 0.7430 0.3937 1.0257 0.036 Uiso 1 1 calc R U . . .
C18 C 0.9855(3) 0.0336(2) 0.8378(2) 0.0221(5) Uani 1 1 d . . . . .
H18A H 1.0524 0.0879 0.9113 0.033 Uiso 1 1 calc R U . . .
H18B H 1.0504 0.0167 0.7968 0.033 Uiso 1 1 calc R U . . .
H18C H 0.9236 -0.0401 0.8385 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4440(3) 0.5999(2) 0.6411(2) 0.0209(5) Uani 1 1 d . . . . .
H4A H 0.3718 0.6414 0.6553 0.025 Uiso 1 1 calc R U . . .
H4B H 0.4456 0.5920 0.5696 0.025 Uiso 1 1 calc R U . . .
C15 C 0.2518(3) 0.3134(2) 0.4804(2) 0.0224(5) Uani 1 1 d . . . . .
H15A H 0.2867 0.3612 0.4422 0.034 Uiso 1 1 calc R U . . .
H15B H 0.1477 0.2551 0.4348 0.034 Uiso 1 1 calc R U . . .
H15C H 0.3246 0.2725 0.4988 0.034 Uiso 1 1 calc R U . . .
C7 C 0.6325(3) 0.0841(2) 0.9525(2) 0.0187(5) Uani 1 1 d . . . . .
H7A H 0.5354 0.0220 0.9391 0.022 Uiso 1 1 calc R U . . .
H7B H 0.6908 0.1256 1.0307 0.022 Uiso 1 1 calc R U . . .
C6 C 0.7308(3) 0.0321(2) 0.8989(2) 0.0207(5) Uani 1 1 d . . . . .
H6A H 0.8207 0.0274 0.9516 0.025 Uiso 1 1 calc R U . . .
H6B H 0.6684 -0.0476 0.8430 0.025 Uiso 1 1 calc R U . . .
C23 C 0.4400(3) 0.2993(3) 0.8847(2) 0.0229(5) Uani 1 1 d . . . . .
H23A H 0.5074 0.3455 0.8591 0.034 Uiso 1 1 calc R U . . .
H23B H 0.3953 0.3497 0.9245 0.034 Uiso 1 1 calc R U . . .
H23C H 0.3558 0.2331 0.8236 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2463(3) 0.3928(2) 0.5822(2) 0.0182(5) Uani 1 1 d . . . . .
C9 C 0.8002(3) 0.5637(2) 0.9073(2) 0.0227(5) Uani 1 1 d . . . . .
H9A H 0.7464 0.6127 0.9383 0.034 Uiso 1 1 calc R U . . .
H9B H 0.9035 0.5828 0.9608 0.034 Uiso 1 1 calc R U . . .
H9C H 0.7395 0.4802 0.8849 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1892(3) 0.3236(3) 0.6446(2) 0.0236(5) Uani 1 1 d . . . . .
H13A H 0.2574 0.2793 0.6624 0.035 Uiso 1 1 calc R U . . .
H13B H 0.0826 0.2685 0.6009 0.035 Uiso 1 1 calc R U . . .
H13C H 0.1910 0.3784 0.7105 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1314(3) 0.4546(3) 0.5512(2) 0.0261(6) Uani 1 1 d . . . . .
H14A H 0.1261 0.5062 0.6160 0.039 Uiso 1 1 calc R U . . .
H14B H 0.0280 0.3954 0.5053 0.039 Uiso 1 1 calc R U . . .
H14C H 0.1663 0.5019 0.5126 0.039 Uiso 1 1 calc R U . . .
I1 I 0.3440(8) 0.0843(5) 0.6338(5) 0.0353(12) Uani 0.04 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1B P1 2.4983(6) . ?
P1 N4 1.574(2) . ?
P1 N1 1.550(2) . ?
P1 C1 1.785(3) . ?
P1 I1 2.413(7) . ?
N2 C2 1.367(3) . ?
N2 C3 1.472(3) . ?
N2 C8 1.496(3) . ?
N3 C2 1.362(3) . ?
N3 C4 1.466(3) . ?
N3 C12 1.487(3) . ?
N5 C16 1.493(3) . ?
N5 C5 1.355(3) . ?
N5 C6 1.465(3) . ?
N6 C5 1.361(3) . ?
N6 C20 1.495(3) . ?
N6 C7 1.461(3) . ?
N4 C5 1.326(3) . ?
N1 C2 1.296(3) . ?
C16 C19 1.521(4) . ?
C16 C17 1.525(3) . ?
C16 C18 1.530(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.501(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C20 C22 1.530(4) . ?
C20 C21 1.528(4) . ?
C20 C23 1.526(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C8 1.532(3) . ?
C8 C10 1.521(4) . ?
C8 C9 1.521(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C12 1.520(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.516(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C12 C13 1.523(4) . ?
C12 C14 1.527(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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 . ?

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
N4 P1 I1B 115.67(8) . . ?
N4 P1 C1 109.76(12) . . ?
N4 P1 I1 105.79(16) . . ?
N1 P1 I1B 104.18(8) . . ?
N1 P1 N4 114.02(11) . . ?
N1 P1 C1 113.20(12) . . ?
N1 P1 I1 108.74(17) . . ?
C1 P1 I1B 99.08(10) . . ?
C2 N2 C3 107.6(2) . . ?
C2 N2 C8 125.0(2) . . ?
C3 N2 C8 119.9(2) . . ?
C2 N3 C4 108.8(2) . . ?
C2 N3 C12 125.4(2) . . ?
C4 N3 C12 120.8(2) . . ?
C5 N5 C16 127.7(2) . . ?
C5 N5 C6 109.64(19) . . ?
C6 N5 C16 118.25(19) . . ?
C5 N6 C20 128.43(19) . . ?
C5 N6 C7 109.79(19) . . ?
C7 N6 C20 115.50(19) . . ?
C5 N4 P1 132.41(17) . . ?
C2 N1 P1 159.6(2) . . ?
N5 C16 C19 109.6(2) . . ?
N5 C16 C17 111.04(19) . . ?
N5 C16 C18 107.8(2) . . ?
C19 C16 C17 111.5(2) . . ?
C19 C16 C18 109.1(2) . . ?
C17 C16 C18 107.6(2) . . ?
N3 C2 N2 110.1(2) . . ?
N1 C2 N2 127.6(2) . . ?
N1 C2 N3 122.2(2) . . ?
N2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
N2 C3 C4 102.71(19) . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
N5 C5 N6 110.4(2) . . ?
N4 C5 N5 124.5(2) . . ?
N4 C5 N6 125.0(2) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N6 C20 C22 106.9(2) . . ?
N6 C20 C21 108.7(2) . . ?
N6 C20 C23 113.7(2) . . ?
C21 C20 C22 110.2(2) . . ?
C23 C20 C22 106.8(2) . . ?
C23 C20 C21 110.5(2) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
N2 C8 C11 108.4(2) . . ?
N2 C8 C10 109.9(2) . . ?
N2 C8 C9 110.6(2) . . ?
C10 C8 C11 107.7(2) . . ?
C9 C8 C11 109.1(2) . . ?
C9 C8 C10 111.0(2) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C4 C3 101.26(19) . . ?
N3 C4 H4A 111.5 . . ?
N3 C4 H4B 111.5 . . ?
C3 C4 H4A 111.5 . . ?
C3 C4 H4B 111.5 . . ?
H4A C4 H4B 109.3 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
N6 C7 H7A 111.0 . . ?
N6 C7 H7B 111.0 . . ?
N6 C7 C6 103.8(2) . . ?
H7A C7 H7B 109.0 . . ?
C6 C7 H7A 111.0 . . ?
C6 C7 H7B 111.0 . . ?
N5 C6 C7 102.82(19) . . ?
N5 C6 H6A 111.2 . . ?
N5 C6 H6B 111.2 . . ?
C7 C6 H6A 111.2 . . ?
C7 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
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 . . ?
N3 C12 C15 110.2(2) . . ?
N3 C12 C13 110.4(2) . . ?
N3 C12 C14 108.2(2) . . ?
C15 C12 C13 112.3(2) . . ?
C15 C12 C14 108.3(2) . . ?
C13 C12 C14 107.3(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
I1B P1 N4 C5 -109.3(2) . . . . ?
I1B P1 N1 C2 -29.4(6) . . . . ?
P1 N4 C5 N5 107.9(3) . . . . ?
P1 N4 C5 N6 -76.2(3) . . . . ?
P1 N1 C2 N2 -48.2(7) . . . . ?
P1 N1 C2 N3 134.4(5) . . . . ?
N2 C3 C4 N3 29.9(2) . . . . ?
N6 C7 C6 N5 17.4(3) . . . . ?
N4 P1 N1 C2 97.6(6) . . . . ?
N1 P1 N4 C5 129.9(2) . . . . ?
C16 N5 C5 N6 167.8(2) . . . . ?
C16 N5 C5 N4 -15.8(4) . . . . ?
C16 N5 C6 C7 -176.7(2) . . . . ?
C2 N2 C3 C4 -25.1(3) . . . . ?
C2 N2 C8 C11 -168.8(2) . . . . ?
C2 N2 C8 C10 73.7(3) . . . . ?
C2 N2 C8 C9 -49.2(3) . . . . ?
C2 N3 C4 C3 -26.1(3) . . . . ?
C2 N3 C12 C15 -60.5(3) . . . . ?
C2 N3 C12 C13 64.1(3) . . . . ?
C2 N3 C12 C14 -178.7(2) . . . . ?
C3 N2 C2 N3 9.2(3) . . . . ?
C3 N2 C2 N1 -168.3(2) . . . . ?
C3 N2 C8 C11 -22.9(3) . . . . ?
C3 N2 C8 C10 -140.4(2) . . . . ?
C3 N2 C8 C9 96.7(3) . . . . ?
C5 N5 C16 C19 -72.3(3) . . . . ?
C5 N5 C16 C17 51.4(3) . . . . ?
C5 N5 C16 C18 169.1(2) . . . . ?
C5 N5 C6 C7 -18.5(3) . . . . ?
C5 N6 C20 C22 172.9(2) . . . . ?
C5 N6 C20 C21 -68.2(3) . . . . ?
C5 N6 C20 C23 55.3(3) . . . . ?
C5 N6 C7 C6 -11.4(3) . . . . ?
C1 P1 N4 C5 1.7(3) . . . . ?
C1 P1 N1 C2 -135.9(6) . . . . ?
C20 N6 C5 N5 150.3(2) . . . . ?
C20 N6 C5 N4 -26.1(4) . . . . ?
C20 N6 C7 C6 -166.0(2) . . . . ?
C8 N2 C2 N3 158.6(2) . . . . ?
C8 N2 C2 N1 -19.0(4) . . . . ?
C8 N2 C3 C4 -176.3(2) . . . . ?
C4 N3 C2 N2 11.3(3) . . . . ?
C4 N3 C2 N1 -171.0(2) . . . . ?
C4 N3 C12 C15 91.4(3) . . . . ?
C4 N3 C12 C13 -144.0(2) . . . . ?
C4 N3 C12 C14 -26.8(3) . . . . ?
C7 N6 C5 N5 -0.1(3) . . . . ?
C7 N6 C5 N4 -176.5(2) . . . . ?
C7 N6 C20 C22 -38.1(3) . . . . ?
C7 N6 C20 C21 80.8(3) . . . . ?
C7 N6 C20 C23 -155.6(2) . . . . ?
C6 N5 C16 C19 81.4(3) . . . . ?
C6 N5 C16 C17 -154.9(2) . . . . ?
C6 N5 C16 C18 -37.2(3) . . . . ?
C6 N5 C5 N6 12.3(3) . . . . ?
C6 N5 C5 N4 -171.3(2) . . . . ?
C12 N3 C2 N2 166.0(2) . . . . ?
C12 N3 C2 N1 -16.3(4) . . . . ?
C12 N3 C4 C3 177.8(2) . . . . ?
I1 P1 N4 C5 10.5(3) . . . . ?
I1 P1 N1 C2 -144.6(6) . . . . ?

_olex2_submission_original_sample_id PL564
_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_p21c_a
_database_code_depnum_ccdc_archive 'CCDC 2244198'
loop_
_audit_author_name
_audit_author_address
'Loewe P.'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2022-03-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
loop_
_audit_author_email
p.loewe@uni-muenster.de
_chemical_name_common            ?
_chemical_name_systematic        (sItBuN)2PMe
_chemical_formula_moiety         'C23 H47 N6 P'
_chemical_formula_sum            'C23 H47 N6 P'
_chemical_formula_weight         438.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9856(3)
_cell_length_b                   9.8313(2)
_cell_length_c                   20.5049(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.6430(10)
_cell_angle_gamma                90
_cell_volume                     2563.90(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1262 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.8442.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_preparation       'via EXP PL790'
_exptl_crystal_recrystallization_method 
'crystallized out of a concentrated n-hexane solution at room temperature'
_exptl_crystal_size_max          0.742
_exptl_crystal_size_mid          0.589
_exptl_crystal_size_min          0.442
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41012
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         2.028
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6885
_reflns_number_total             7191
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         7191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+0.6406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(P1B)=1-FVAR(1)
 Sof(P1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C7(H7A,H7B), C6(H6A,H6B)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C), C11(H11A,H11B,
 H11C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C21(H21A,
 H21B,H21C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C9(H9A,H9B,H9C),
 C22(H22A,H22B,H22C), C1(H1AA,H1AB,H1AC), C1(H1BD,H1BE,H1BF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1A P 0.70743(2) 0.16114(2) 0.35477(2) 0.01048(8) Uani 0.9567(12) 1 d . . P A 1
N5 N 0.53863(5) 0.43932(7) 0.32244(4) 0.01289(14) Uani 1 1 d . . . . .
N2 N 0.99223(5) 0.15391(7) 0.39236(3) 0.01185(14) Uani 1 1 d . . . . .
N6 N 0.47403(5) 0.36432(7) 0.41023(4) 0.01231(13) Uani 1 1 d . . . . .
N3 N 0.96721(5) 0.26504(7) 0.48489(3) 0.01227(13) Uani 1 1 d . . . . .
N4 N 0.61603(6) 0.24165(7) 0.38812(4) 0.01396(14) Uani 1 1 d . . . . .
N1 N 0.81510(6) 0.19545(8) 0.41215(4) 0.01443(14) Uani 1 1 d . . . . .
C5 C 0.55182(6) 0.34086(8) 0.37272(4) 0.01118(15) Uani 1 1 d . . . . .
C2 C 0.91454(6) 0.20321(8) 0.42564(4) 0.01068(14) Uani 1 1 d . . . . .
C8 C 0.97587(7) 0.14520(9) 0.31829(4) 0.01313(15) Uani 1 1 d . . . . .
C4 C 1.07585(6) 0.21747(9) 0.49855(4) 0.01505(16) Uani 1 1 d . . . . .
H4A H 1.0833 0.1294 0.5224 0.018 Uiso 1 1 calc R U . . .
H4B H 1.1240 0.2850 0.5245 0.018 Uiso 1 1 calc R U . . .
C10 C 0.90658(7) 0.02264(9) 0.29277(4) 0.01682(16) Uani 1 1 d . . . . .
H10A H 0.9388 -0.0604 0.3142 0.025 Uiso 1 1 calc R U . . .
H10B H 0.8997 0.0149 0.2444 0.025 Uiso 1 1 calc R U . . .
H10C H 0.8368 0.0349 0.3033 0.025 Uiso 1 1 calc R U . . .
C23 C 0.36361(7) 0.32878(9) 0.49186(5) 0.01851(17) Uani 1 1 d . . . . .
H23A H 0.3882 0.4174 0.5107 0.028 Uiso 1 1 calc R U . . .
H23B H 0.3499 0.2690 0.5274 0.028 Uiso 1 1 calc R U . . .
H23C H 0.2988 0.3409 0.4584 0.028 Uiso 1 1 calc R U . . .
C14 C 0.86914(7) 0.16337(9) 0.56573(4) 0.01762(17) Uani 1 1 d . . . . .
H14A H 0.8145 0.1259 0.5303 0.026 Uiso 1 1 calc R U . . .
H14B H 0.8388 0.1844 0.6046 0.026 Uiso 1 1 calc R U . . .
H14C H 0.9257 0.0966 0.5782 0.026 Uiso 1 1 calc R U . . .
C11 C 0.92772(7) 0.27745(9) 0.28626(5) 0.01856(17) Uani 1 1 d . . . . .
H11A H 0.8566 0.2882 0.2948 0.028 Uiso 1 1 calc R U . . .
H11B H 0.9245 0.2740 0.2381 0.028 Uiso 1 1 calc R U . . .
H11C H 0.9712 0.3547 0.3054 0.028 Uiso 1 1 calc R U . . .
C13 C 0.99479(8) 0.35630(10) 0.59774(4) 0.01976(18) Uani 1 1 d . . . . .
H13A H 1.0497 0.2893 0.6143 0.030 Uiso 1 1 calc R U . . .
H13B H 0.9601 0.3833 0.6340 0.030 Uiso 1 1 calc R U . . .
H13C H 1.0264 0.4364 0.5812 0.030 Uiso 1 1 calc R U . . .
C18 C 0.72653(7) 0.51162(9) 0.34126(4) 0.01611(16) Uani 1 1 d . . . . .
H18A H 0.7150 0.5731 0.3767 0.024 Uiso 1 1 calc R U . . .
H18B H 0.7804 0.5500 0.3193 0.024 Uiso 1 1 calc R U . . .
H18C H 0.7501 0.4229 0.3605 0.024 Uiso 1 1 calc R U . . .
C20 C 0.44815(6) 0.26467(8) 0.45905(4) 0.01353(15) Uani 1 1 d . . . . .
C12 C 0.91357(6) 0.29351(8) 0.54102(4) 0.01276(15) Uani 1 1 d . . . . .
C3 C 1.09436(6) 0.20302(9) 0.42848(4) 0.01499(16) Uani 1 1 d . . . . .
H3A H 1.1127 0.2914 0.4107 0.018 Uiso 1 1 calc R U . . .
H3B H 1.1508 0.1365 0.4264 0.018 Uiso 1 1 calc R U . . .
C16 C 0.62352(6) 0.49418(9) 0.29012(4) 0.01328(15) Uani 1 1 d . . . . .
C7 C 0.38979(7) 0.44227(9) 0.36903(4) 0.01662(16) Uani 1 1 d . . . . .
H7A H 0.3518 0.4988 0.3965 0.020 Uiso 1 1 calc R U . . .
H7B H 0.3391 0.3823 0.3398 0.020 Uiso 1 1 calc R U . . .
C15 C 0.82646(7) 0.39893(9) 0.51991(4) 0.01723(17) Uani 1 1 d . . . . .
H15A H 0.8553 0.4787 0.5012 0.026 Uiso 1 1 calc R U . . .
H15B H 0.7982 0.4264 0.5588 0.026 Uiso 1 1 calc R U . . .
H15C H 0.7701 0.3592 0.4863 0.026 Uiso 1 1 calc R U . . .
C21 C 0.54444(7) 0.23891(10) 0.51455(4) 0.01896(17) Uani 1 1 d . . . . .
H21A H 0.5980 0.1900 0.4963 0.028 Uiso 1 1 calc R U . . .
H21B H 0.5237 0.1842 0.5497 0.028 Uiso 1 1 calc R U . . .
H21C H 0.5732 0.3261 0.5331 0.028 Uiso 1 1 calc R U . . .
C6 C 0.45104(7) 0.52891(9) 0.32926(5) 0.01815(17) Uani 1 1 d . . . . .
H6A H 0.4079 0.5528 0.2852 0.022 Uiso 1 1 calc R U . . .
H6B H 0.4767 0.6134 0.3534 0.022 Uiso 1 1 calc R U . . .
C19 C 0.59202(8) 0.63615(10) 0.26112(5) 0.02044(18) Uani 1 1 d . . . . .
H19A H 0.5254 0.6298 0.2288 0.031 Uiso 1 1 calc R U . . .
H19B H 0.6468 0.6708 0.2389 0.031 Uiso 1 1 calc R U . . .
H19C H 0.5838 0.6981 0.2971 0.031 Uiso 1 1 calc R U . . .
C17 C 0.63613(7) 0.40262(9) 0.23185(4) 0.01766(17) Uani 1 1 d . . . . .
H17A H 0.6549 0.3105 0.2483 0.026 Uiso 1 1 calc R U . . .
H17B H 0.6918 0.4389 0.2108 0.026 Uiso 1 1 calc R U . . .
H17C H 0.5698 0.3998 0.1991 0.026 Uiso 1 1 calc R U . . .
C9 C 1.08271(7) 0.12271(10) 0.29858(5) 0.01875(17) Uani 1 1 d . . . . .
H9A H 1.1274 0.2026 0.3112 0.028 Uiso 1 1 calc R U . . .
H9B H 1.0720 0.1090 0.2503 0.028 Uiso 1 1 calc R U . . .
H9C H 1.1168 0.0422 0.3216 0.028 Uiso 1 1 calc R U . . .
C22 C 0.40634(8) 0.13134(9) 0.42508(5) 0.01954(18) Uani 1 1 d . . . . .
H22A H 0.3443 0.1502 0.3903 0.029 Uiso 1 1 calc R U . . .
H22B H 0.3871 0.0694 0.4581 0.029 Uiso 1 1 calc R U . . .
H22C H 0.4609 0.0891 0.4051 0.029 Uiso 1 1 calc R U . . .
C1 C 0.68275(7) -0.01155(9) 0.38325(5) 0.02052(18) Uani 1 1 d . . . . .
H1AA H 0.6847 -0.0100 0.4313 0.031 Uiso 0.9567(12) 1 calc R U P A 1
H1AB H 0.7370 -0.0736 0.3738 0.031 Uiso 0.9567(12) 1 calc R U P A 1
H1AC H 0.6135 -0.0427 0.3598 0.031 Uiso 0.9567(12) 1 calc R U P A 1
H1BD H 0.6179 -0.0515 0.3922 0.031 Uiso 0.0433(12) 1 calc R U P A 2
H1BE H 0.7420 -0.0721 0.4002 0.031 Uiso 0.0433(12) 1 calc R U P A 2
H1BF H 0.6762 0.0005 0.3351 0.031 Uiso 0.0433(12) 1 calc R U P A 2
P1B P 0.7028(5) 0.1345(7) 0.4199(4) 0.0285(18) Uani 0.0433(12) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1A N4 1.6824(8) . ?
P1A N1 1.6700(8) . ?
P1A C1 1.8444(9) . ?
N5 C5 1.3992(10) . ?
N5 C16 1.4967(10) . ?
N5 C6 1.4674(11) . ?
N2 C2 1.4128(10) . ?
N2 C8 1.4932(11) . ?
N2 C3 1.4642(10) . ?
N6 C5 1.4066(10) . ?
N6 C20 1.4869(11) . ?
N6 C7 1.4575(10) . ?
N3 C2 1.4065(10) . ?
N3 C4 1.4588(10) . ?
N3 C12 1.4871(10) . ?
N4 C5 1.2806(10) . ?
N4 P1B 1.583(7) . ?
N1 C2 1.2672(10) . ?
N1 P1B 1.613(7) . ?
C8 C10 1.5314(12) . ?
C8 C11 1.5320(12) . ?
C8 C9 1.5372(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.5106(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C20 1.5340(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C12 1.5313(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C12 1.5334(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.5337(12) . ?
C20 C21 1.5324(12) . ?
C20 C22 1.5315(12) . ?
C12 C15 1.5309(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C16 C19 1.5398(12) . ?
C16 C17 1.5309(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.5116(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C1 H1AA 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
C1 H1BD 0.9800 . ?
C1 H1BE 0.9800 . ?
C1 H1BF 0.9800 . ?
C1 P1B 1.617(8) . ?

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
N4 P1A C1 97.03(4) . . ?
N1 P1A N4 100.23(4) . . ?
N1 P1A C1 97.88(4) . . ?
C5 N5 C16 125.73(7) . . ?
C5 N5 C6 109.09(7) . . ?
C6 N5 C16 118.70(7) . . ?
C2 N2 C8 122.82(7) . . ?
C2 N2 C3 107.75(6) . . ?
C3 N2 C8 117.50(7) . . ?
C5 N6 C20 123.02(7) . . ?
C5 N6 C7 107.88(7) . . ?
C7 N6 C20 119.43(7) . . ?
C2 N3 C4 108.07(6) . . ?
C2 N3 C12 121.86(7) . . ?
C4 N3 C12 119.84(7) . . ?
C5 N4 P1A 137.37(7) . . ?
C5 N4 P1B 169.1(3) . . ?
C2 N1 P1A 146.86(7) . . ?
C2 N1 P1B 154.5(2) . . ?
N5 C5 N6 107.14(7) . . ?
N4 C5 N5 133.27(8) . . ?
N4 C5 N6 119.58(7) . . ?
N3 C2 N2 107.18(7) . . ?
N1 C2 N2 132.03(8) . . ?
N1 C2 N3 120.73(7) . . ?
N2 C8 C10 110.23(7) . . ?
N2 C8 C11 110.45(7) . . ?
N2 C8 C9 108.96(7) . . ?
C10 C8 C11 111.13(7) . . ?
C10 C8 C9 107.24(7) . . ?
C11 C8 C9 108.74(7) . . ?
N3 C4 H4A 111.7 . . ?
N3 C4 H4B 111.7 . . ?
N3 C4 C3 100.42(6) . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4A 111.7 . . ?
C3 C4 H4B 111.7 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
N6 C20 C23 107.67(7) . . ?
N6 C20 C21 110.33(7) . . ?
N6 C20 C22 111.42(7) . . ?
C21 C20 C23 106.92(7) . . ?
C22 C20 C23 109.38(7) . . ?
C22 C20 C21 110.95(7) . . ?
N3 C12 C14 111.44(7) . . ?
N3 C12 C13 107.75(7) . . ?
N3 C12 C15 110.08(7) . . ?
C14 C12 C13 109.44(7) . . ?
C15 C12 C14 110.67(7) . . ?
C15 C12 C13 107.32(7) . . ?
N2 C3 C4 102.14(6) . . ?
N2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C4 C3 H3A 111.3 . . ?
C4 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
N5 C16 C18 110.87(6) . . ?
N5 C16 C19 109.62(7) . . ?
N5 C16 C17 109.76(7) . . ?
C18 C16 C19 106.84(7) . . ?
C17 C16 C18 112.55(7) . . ?
C17 C16 C19 107.06(7) . . ?
N6 C7 H7A 111.5 . . ?
N6 C7 H7B 111.5 . . ?
N6 C7 C6 101.18(7) . . ?
H7A C7 H7B 109.4 . . ?
C6 C7 H7A 111.5 . . ?
C6 C7 H7B 111.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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 . . ?
N5 C6 C7 102.44(7) . . ?
N5 C6 H6A 111.3 . . ?
N5 C6 H6B 111.3 . . ?
C7 C6 H6A 111.3 . . ?
C7 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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 . . ?
P1A C1 H1AA 109.5 . . ?
P1A C1 H1AB 109.5 . . ?
P1A C1 H1AC 109.5 . . ?
H1AA C1 H1AB 109.5 . . ?
H1AA C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
H1BD C1 H1BE 109.5 . . ?
H1BD C1 H1BF 109.5 . . ?
H1BE C1 H1BF 109.5 . . ?
P1B C1 H1BD 109.5 . . ?
P1B C1 H1BE 109.5 . . ?
P1B C1 H1BF 109.5 . . ?
N4 P1B N1 107.2(4) . . ?
N4 P1B C1 111.4(4) . . ?
N1 P1B C1 110.4(4) . . ?

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
P1A N4 C5 N5 -9.25(16) . . . . ?
P1A N4 C5 N6 169.72(7) . . . . ?
P1A N4 P1B N1 56.7(3) . . . . ?
P1A N4 P1B C1 -64.1(4) . . . . ?
P1A N1 C2 N2 -15.01(19) . . . . ?
P1A N1 C2 N3 168.23(9) . . . . ?
P1A N1 P1B N4 -57.6(3) . . . . ?
P1A N1 P1B C1 63.9(3) . . . . ?
P1A C1 P1B N4 60.1(3) . . . . ?
P1A C1 P1B N1 -58.8(3) . . . . ?
N6 C7 C6 N5 32.54(8) . . . . ?
N3 C4 C3 N2 -36.63(8) . . . . ?
N4 P1A N1 C2 -160.05(12) . . . . ?
N4 P1A N1 P1B 50.5(3) . . . . ?
N4 P1A C1 P1B -49.9(3) . . . . ?
N1 P1A N4 C5 116.75(9) . . . . ?
N1 P1A N4 P1B -51.6(3) . . . . ?
N1 P1A C1 P1B 51.5(3) . . . . ?
C5 N5 C16 C18 -38.38(11) . . . . ?
C5 N5 C16 C19 -156.10(8) . . . . ?
C5 N5 C16 C17 86.58(9) . . . . ?
C5 N5 C6 C7 -21.56(9) . . . . ?
C5 N6 C20 C23 177.55(7) . . . . ?
C5 N6 C20 C21 61.21(10) . . . . ?
C5 N6 C20 C22 -62.51(10) . . . . ?
C5 N6 C7 C6 -33.76(9) . . . . ?
C5 N4 P1B N1 -77.1(15) . . . . ?
C5 N4 P1B C1 162.1(10) . . . . ?
C2 N2 C8 C10 -76.79(9) . . . . ?
C2 N2 C8 C11 46.40(10) . . . . ?
C2 N2 C8 C9 165.79(7) . . . . ?
C2 N2 C3 C4 28.02(8) . . . . ?
C2 N3 C4 C3 33.97(8) . . . . ?
C2 N3 C12 C14 58.06(10) . . . . ?
C2 N3 C12 C13 178.14(7) . . . . ?
C2 N3 C12 C15 -65.12(10) . . . . ?
C2 N1 P1B N4 162.5(3) . . . . ?
C2 N1 P1B C1 -76.0(8) . . . . ?
C8 N2 C2 N3 -148.98(7) . . . . ?
C8 N2 C2 N1 33.92(13) . . . . ?
C8 N2 C3 C4 171.96(7) . . . . ?
C4 N3 C2 N2 -17.55(9) . . . . ?
C4 N3 C2 N1 159.94(8) . . . . ?
C4 N3 C12 C14 -82.96(9) . . . . ?
C4 N3 C12 C13 37.11(10) . . . . ?
C4 N3 C12 C15 153.85(7) . . . . ?
C20 N6 C5 N5 166.96(7) . . . . ?
C20 N6 C5 N4 -12.26(12) . . . . ?
C20 N6 C7 C6 179.15(7) . . . . ?
C12 N3 C2 N2 -162.53(7) . . . . ?
C12 N3 C2 N1 14.96(12) . . . . ?
C12 N3 C4 C3 179.78(7) . . . . ?
C3 N2 C2 N3 -7.40(9) . . . . ?
C3 N2 C2 N1 175.51(9) . . . . ?
C3 N2 C8 C10 145.07(7) . . . . ?
C3 N2 C8 C11 -91.74(9) . . . . ?
C3 N2 C8 C9 27.64(10) . . . . ?
C16 N5 C5 N6 152.05(7) . . . . ?
C16 N5 C5 N4 -28.89(14) . . . . ?
C16 N5 C6 C7 -174.92(7) . . . . ?
C7 N6 C5 N5 21.31(9) . . . . ?
C7 N6 C5 N4 -157.91(8) . . . . ?
C7 N6 C20 C23 -40.52(10) . . . . ?
C7 N6 C20 C21 -156.86(7) . . . . ?
C7 N6 C20 C22 79.42(9) . . . . ?
C6 N5 C5 N6 1.02(9) . . . . ?
C6 N5 C5 N4 -179.91(9) . . . . ?
C6 N5 C16 C18 110.16(8) . . . . ?
C6 N5 C16 C19 -7.55(10) . . . . ?
C6 N5 C16 C17 -124.88(8) . . . . ?
C1 P1A N4 C5 -143.89(9) . . . . ?
C1 P1A N4 P1B 47.8(3) . . . . ?
C1 P1A N1 C2 101.29(13) . . . . ?
C1 P1A N1 P1B -48.2(3) . . . . ?
P1B N4 C5 N5 116.4(13) . . . . ?
P1B N4 C5 N6 -64.6(14) . . . . ?
P1B N1 C2 N2 101.5(7) . . . . ?
P1B N1 C2 N3 -75.3(7) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on glass capillary'
_olex2_submission_original_sample_id PL790
_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_p21c_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2244196'
loop_
_audit_author_name
_audit_author_address
'Loewe P.'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-08-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
loop_
_audit_author_email
p.loewe@uni-muenster.de
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'I3, C23 H47 I N6 P'
_chemical_formula_sum            'C23 H47 I4 N6 P'
_chemical_formula_weight         946.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.1275(9)
_cell_length_b                   9.9593(5)
_cell_length_c                   17.3077(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.711(3)
_cell_angle_gamma                90
_cell_volume                     3293.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.549
_shelx_estimated_absorpt_T_min   0.195
_exptl_absorpt_coefficient_mu    3.855
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1420 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.4427.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.587
_exptl_crystal_size_min          0.177
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50087
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.937
_diffrn_reflns_theta_min         1.066
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7641
_reflns_number_total             8587
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.939
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         8587
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.076
_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)+(0.0537P)²+7.8239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1061
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-C1B
 1.78 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: I4A(0.94) I1A(0.94) C1A(0.94) H1AA(0.94) H1AB(0.94) H1AC(0.94)
 I1B(0.06) C1B(0.06) H1BA(0.06) H1BB(0.06) H1BC(0.06) I4B(0.06)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C3(H3A,H3B), C4(H4A,H4B)
5.b Me refined with riding coordinates:
 C1B(H1BA,H1BB,H1BC)
5.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C23(H23A,H23B,
 H23C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C17(H17A,
 H17B,H17C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I3 I 0.21708(2) 0.71763(2) 0.91998(2) 0.02435(7) Uani 1 1 d . . . . .
I4A I 0.08013(5) 0.63187(8) 0.85981(4) 0.02746(12) Uani 0.94 1 d . . P A 1
I1A I 0.30762(2) 0.09116(3) 0.83005(2) 0.02866(8) Uani 0.94 1 d . . P B 1
I2 I 0.35557(2) 0.80139(3) 0.97774(2) 0.03256(8) Uani 1 1 d . . . . .
P1 P 0.25716(5) 0.26970(10) 0.74109(6) 0.02166(18) Uani 1 1 d D . . . .
N3 N 0.40825(17) 0.4732(3) 0.6653(2) 0.0256(7) Uani 1 1 d . . . . .
N6 N 0.13751(18) 0.2641(3) 0.5699(2) 0.0260(7) Uani 1 1 d . . . . .
N4 N 0.40082(18) 0.2788(3) 0.6024(2) 0.0275(7) Uani 1 1 d . . . . .
N5 N 0.12060(18) 0.0657(3) 0.62757(19) 0.0249(6) Uani 1 1 d . . . . .
N1 N 0.31984(18) 0.3268(4) 0.6994(2) 0.0273(7) Uani 1 1 d . . . . .
N2 N 0.18945(18) 0.2277(3) 0.6956(2) 0.0281(7) Uani 1 1 d . . . . .
C1A C 0.2292(3) 0.3799(6) 0.8147(4) 0.0294(12) Uani 0.94 1 d . . P B 1
H1AA H 0.1951 0.3336 0.8458 0.044 Uiso 0.94 1 calc R U P B 1
H1AB H 0.2074 0.4597 0.7907 0.044 Uiso 0.94 1 calc R U P B 1
H1AC H 0.2696 0.4070 0.8479 0.044 Uiso 0.94 1 calc R U P B 1
C2 C 0.37243(19) 0.3555(4) 0.6579(2) 0.0219(7) Uani 1 1 d . . . . .
C5 C 0.15202(19) 0.1869(4) 0.6345(2) 0.0227(7) Uani 1 1 d . . . . .
C7 C 0.0881(2) 0.1890(4) 0.5186(2) 0.0290(8) Uani 1 1 d . . . . .
H7A H 0.1004 0.1970 0.4639 0.035 Uiso 1 1 calc R U . . .
H7B H 0.0395 0.2210 0.5238 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4034(2) 0.5726(4) 0.7292(2) 0.0261(8) Uani 1 1 d . . . . .
C6 C 0.0966(2) 0.0467(4) 0.5471(2) 0.0309(8) Uani 1 1 d . . . . .
H6A H 0.0516 -0.0026 0.5432 0.037 Uiso 1 1 calc R U . . .
H6B H 0.1317 -0.0025 0.5178 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4683(2) 0.4704(4) 0.6169(3) 0.0325(9) Uani 1 1 d . . . . .
H3A H 0.5118 0.4486 0.6475 0.039 Uiso 1 1 calc R U . . .
H3B H 0.4743 0.5574 0.5903 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1258(2) -0.0489(4) 0.6826(3) 0.0273(8) Uani 1 1 d . . . . .
C11 C 0.3319(2) 0.6388(4) 0.7248(2) 0.0278(8) Uani 1 1 d . . . . .
H11A H 0.3242 0.6817 0.6741 0.042 Uiso 1 1 calc R U . . .
H11B H 0.3297 0.7067 0.7656 0.042 Uiso 1 1 calc R U . . .
H11C H 0.2958 0.5707 0.7318 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4573(3) 0.6834(5) 0.7181(3) 0.0370(10) Uani 1 1 d . . . . .
H9A H 0.5043 0.6440 0.7188 0.055 Uiso 1 1 calc R U . . .
H9B H 0.4549 0.7492 0.7600 0.055 Uiso 1 1 calc R U . . .
H9C H 0.4474 0.7281 0.6683 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4491(2) 0.3608(5) 0.5604(3) 0.0359(10) Uani 1 1 d . . . . .
H4A H 0.4263 0.3977 0.5124 0.043 Uiso 1 1 calc R U . . .
H4B H 0.4909 0.3086 0.5469 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1049(3) 0.4599(5) 0.4905(3) 0.0402(11) Uani 1 1 d . . . . .
H23A H 0.1377 0.4266 0.4532 0.060 Uiso 1 1 calc R U . . .
H23B H 0.1037 0.5583 0.4889 0.060 Uiso 1 1 calc R U . . .
H23C H 0.0580 0.4246 0.4773 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1285(2) 0.4136(4) 0.5718(3) 0.0296(8) Uani 1 1 d . . . . .
C12 C 0.3726(2) 0.1526(4) 0.5677(2) 0.0267(8) Uani 1 1 d . . . . .
C10 C 0.4188(3) 0.5035(5) 0.8069(2) 0.0344(9) Uani 1 1 d . . . . .
H10A H 0.3843 0.4323 0.8139 0.052 Uiso 1 1 calc R U . . .
H10B H 0.4161 0.5694 0.8487 0.052 Uiso 1 1 calc R U . . .
H10C H 0.4658 0.4643 0.8078 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1091(2) 0.0002(4) 0.7635(2) 0.0297(8) Uani 1 1 d . . . . .
H18A H 0.1455 0.0627 0.7824 0.045 Uiso 1 1 calc R U . . .
H18B H 0.1073 -0.0767 0.7986 0.045 Uiso 1 1 calc R U . . .
H18C H 0.0637 0.0460 0.7611 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0701(3) -0.1519(4) 0.6575(3) 0.0363(10) Uani 1 1 d . . . . .
H19A H 0.0238 -0.1095 0.6565 0.054 Uiso 1 1 calc R U . . .
H19B H 0.0712 -0.2269 0.6941 0.054 Uiso 1 1 calc R U . . .
H19C H 0.0794 -0.1853 0.6057 0.054 Uiso 1 1 calc R U . . .
C17 C 0.1977(2) -0.1141(5) 0.6806(3) 0.0362(10) Uani 1 1 d . . . . .
H17A H 0.2053 -0.1465 0.6282 0.054 Uiso 1 1 calc R U . . .
H17B H 0.2004 -0.1898 0.7169 0.054 Uiso 1 1 calc R U . . .
H17C H 0.2338 -0.0479 0.6956 0.054 Uiso 1 1 calc R U . . .
C22 C 0.0734(3) 0.4497(5) 0.6284(3) 0.0401(10) Uani 1 1 d . . . . .
H22A H 0.0300 0.4010 0.6147 0.060 Uiso 1 1 calc R U . . .
H22B H 0.0644 0.5466 0.6262 0.060 Uiso 1 1 calc R U . . .
H22C H 0.0900 0.4249 0.6809 0.060 Uiso 1 1 calc R U . . .
C21 C 0.1970(3) 0.4857(5) 0.5920(3) 0.0464(13) Uani 1 1 d . . . . .
H21A H 0.2089 0.4758 0.6474 0.070 Uiso 1 1 calc R U . . .
H21B H 0.1921 0.5812 0.5792 0.070 Uiso 1 1 calc R U . . .
H21C H 0.2343 0.4465 0.5623 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3704(4) 0.0453(5) 0.6297(3) 0.0482(13) Uani 1 1 d . . . . .
H14A H 0.4168 0.0369 0.6560 0.072 Uiso 1 1 calc R U . . .
H14B H 0.3570 -0.0407 0.6059 0.072 Uiso 1 1 calc R U . . .
H14C H 0.3361 0.0704 0.6674 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3020(3) 0.1755(6) 0.5288(3) 0.0492(13) Uani 1 1 d . . . . .
H15A H 0.2692 0.2054 0.5671 0.074 Uiso 1 1 calc R U . . .
H15B H 0.2849 0.0916 0.5050 0.074 Uiso 1 1 calc R U . . .
H15C H 0.3055 0.2444 0.4887 0.074 Uiso 1 1 calc R U . . .
C13 C 0.4236(3) 0.1035(6) 0.5089(4) 0.0529(15) Uani 1 1 d . . . . .
H13A H 0.4237 0.1663 0.4654 0.079 Uiso 1 1 calc R U . . .
H13B H 0.4091 0.0144 0.4901 0.079 Uiso 1 1 calc R U . . .
H13C H 0.4707 0.0980 0.5334 0.079 Uiso 1 1 calc R U . . .
I1B I 0.1976(5) 0.3902(9) 0.8162(5) 0.0502(18) Uani 0.06 1 d . . P B 2
C1B C 0.279(4) 0.126(5) 0.801(4) 0.035(15) Uani 0.06 1 d D U P B 2
H1BA H 0.3263 0.0964 0.7911 0.052 Uiso 0.06 1 calc R U P B 2
H1BB H 0.2456 0.0535 0.7884 0.052 Uiso 0.06 1 calc R U P B 2
H1BC H 0.2760 0.1510 0.8553 0.052 Uiso 0.06 1 calc R U P B 2
I4B I 0.0764(8) 0.6615(14) 0.8785(9) 0.041(3) Uani 0.06 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I3 I4A 2.9014(10) . ?
I3 I2 2.9088(4) . ?
I3 I4B 2.808(17) . ?
I1A P1 2.5146(10) . ?
P1 N1 1.537(4) . ?
P1 N2 1.542(3) . ?
P1 C1A 1.783(6) . ?
P1 I1B 2.137(8) . ?
P1 C1B 1.80(2) . ?
N3 C2 1.360(5) . ?
N3 C8 1.491(5) . ?
N3 C3 1.453(5) . ?
N6 C5 1.374(5) . ?
N6 C7 1.471(5) . ?
N6 C20 1.499(5) . ?
N4 C2 1.361(5) . ?
N4 C4 1.454(5) . ?
N4 C12 1.484(5) . ?
N5 C5 1.352(5) . ?
N5 C6 1.458(5) . ?
N5 C16 1.487(5) . ?
N1 C2 1.296(5) . ?
N2 C5 1.312(5) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.507(6) . ?
C8 C11 1.515(6) . ?
C8 C9 1.530(6) . ?
C8 C10 1.526(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.500(6) . ?
C16 C18 1.530(6) . ?
C16 C19 1.527(6) . ?
C16 C17 1.523(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C20 1.529(6) . ?
C20 C22 1.515(7) . ?
C20 C21 1.521(6) . ?
C12 C14 1.517(7) . ?
C12 C15 1.499(6) . ?
C12 C13 1.522(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 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
I4A I3 I2 178.913(17) . . ?
I4B I3 I2 172.3(2) . . ?
N1 P1 I1A 105.28(14) . . ?
N1 P1 N2 121.05(19) . . ?
N1 P1 C1A 112.0(2) . . ?
N1 P1 I1B 121.8(3) . . ?
N1 P1 C1B 114(3) . . ?
N2 P1 I1A 114.21(14) . . ?
N2 P1 C1A 105.0(2) . . ?
N2 P1 I1B 90.2(3) . . ?
N2 P1 C1B 104(3) . . ?
C1A P1 I1A 96.7(2) . . ?
C1B P1 I1B 102(3) . . ?
C2 N3 C8 126.3(3) . . ?
C2 N3 C3 109.7(3) . . ?
C3 N3 C8 121.3(3) . . ?
C5 N6 C7 107.8(3) . . ?
C5 N6 C20 123.8(3) . . ?
C7 N6 C20 116.5(3) . . ?
C2 N4 C4 108.8(3) . . ?
C2 N4 C12 127.7(3) . . ?
C4 N4 C12 120.1(3) . . ?
C5 N5 C6 108.6(3) . . ?
C5 N5 C16 127.8(3) . . ?
C6 N5 C16 121.4(3) . . ?
C2 N1 P1 170.1(3) . . ?
C5 N2 P1 155.3(3) . . ?
P1 C1A H1AA 109.5 . . ?
P1 C1A H1AB 109.5 . . ?
P1 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N3 C2 N4 109.5(3) . . ?
N1 C2 N3 122.6(4) . . ?
N1 C2 N4 127.9(4) . . ?
N5 C5 N6 110.8(3) . . ?
N2 C5 N6 124.3(3) . . ?
N2 C5 N5 124.9(4) . . ?
N6 C7 H7A 111.2 . . ?
N6 C7 H7B 111.2 . . ?
N6 C7 C6 103.0(3) . . ?
H7A C7 H7B 109.1 . . ?
C6 C7 H7A 111.2 . . ?
C6 C7 H7B 111.2 . . ?
N3 C8 C11 109.8(3) . . ?
N3 C8 C9 108.6(3) . . ?
N3 C8 C10 109.7(3) . . ?
C11 C8 C9 107.0(3) . . ?
C11 C8 C10 112.1(4) . . ?
C10 C8 C9 109.5(4) . . ?
N5 C6 C7 102.4(3) . . ?
N5 C6 H6A 111.3 . . ?
N5 C6 H6B 111.3 . . ?
C7 C6 H6A 111.3 . . ?
C7 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
N3 C3 H3A 111.3 . . ?
N3 C3 H3B 111.3 . . ?
N3 C3 C4 102.4(3) . . ?
H3A C3 H3B 109.2 . . ?
C4 C3 H3A 111.3 . . ?
C4 C3 H3B 111.3 . . ?
N5 C16 C18 109.3(3) . . ?
N5 C16 C19 108.0(3) . . ?
N5 C16 C17 110.2(4) . . ?
C19 C16 C18 107.6(4) . . ?
C17 C16 C18 112.6(4) . . ?
C17 C16 C19 109.1(4) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C4 C3 102.9(4) . . ?
N4 C4 H4A 111.2 . . ?
N4 C4 H4B 111.2 . . ?
C3 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
N6 C20 C23 108.0(4) . . ?
N6 C20 C22 109.5(3) . . ?
N6 C20 C21 112.0(4) . . ?
C22 C20 C23 109.8(4) . . ?
C22 C20 C21 111.0(4) . . ?
C21 C20 C23 106.4(4) . . ?
N4 C12 C14 109.4(3) . . ?
N4 C12 C15 110.8(4) . . ?
N4 C12 C13 108.1(4) . . ?
C14 C12 C13 106.7(4) . . ?
C15 C12 C14 111.7(4) . . ?
C15 C12 C13 109.9(4) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 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 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C1B H1BA 109.5 . . ?
P1 C1B H1BB 109.5 . . ?
P1 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 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
I1A P1 N2 C5 -102.2(7) . . . . ?
P1 N2 C5 N6 -70.5(9) . . . . ?
P1 N2 C5 N5 111.9(7) . . . . ?
N3 C3 C4 N4 -24.8(4) . . . . ?
N6 C7 C6 N5 26.0(4) . . . . ?
N1 P1 N2 C5 25.3(8) . . . . ?
C1A P1 N2 C5 153.1(8) . . . . ?
C2 N3 C8 C11 -68.3(5) . . . . ?
C2 N3 C8 C9 175.0(4) . . . . ?
C2 N3 C8 C10 55.4(5) . . . . ?
C2 N3 C3 C4 19.4(5) . . . . ?
C2 N4 C4 C3 23.1(5) . . . . ?
C2 N4 C12 C14 -63.4(6) . . . . ?
C2 N4 C12 C15 60.2(6) . . . . ?
C2 N4 C12 C13 -179.2(4) . . . . ?
C5 N6 C7 C6 -19.3(4) . . . . ?
C5 N6 C20 C23 -173.7(4) . . . . ?
C5 N6 C20 C22 -54.1(5) . . . . ?
C5 N6 C20 C21 69.5(5) . . . . ?
C5 N5 C6 C7 -25.0(4) . . . . ?
C5 N5 C16 C18 52.1(5) . . . . ?
C5 N5 C16 C19 168.8(4) . . . . ?
C5 N5 C16 C17 -72.1(5) . . . . ?
C7 N6 C5 N5 4.2(4) . . . . ?
C7 N6 C5 N2 -173.7(4) . . . . ?
C7 N6 C20 C23 -35.4(5) . . . . ?
C7 N6 C20 C22 84.2(4) . . . . ?
C7 N6 C20 C21 -152.2(4) . . . . ?
C8 N3 C2 N4 -167.1(3) . . . . ?
C8 N3 C2 N1 12.6(6) . . . . ?
C8 N3 C3 C4 -177.9(4) . . . . ?
C6 N5 C5 N6 13.7(4) . . . . ?
C6 N5 C5 N2 -168.4(4) . . . . ?
C6 N5 C16 C18 -146.6(4) . . . . ?
C6 N5 C16 C19 -30.0(5) . . . . ?
C6 N5 C16 C17 89.1(4) . . . . ?
C3 N3 C2 N4 -5.6(5) . . . . ?
C3 N3 C2 N1 174.2(4) . . . . ?
C3 N3 C8 C11 132.0(4) . . . . ?
C3 N3 C8 C9 15.3(5) . . . . ?
C3 N3 C8 C10 -104.3(4) . . . . ?
C16 N5 C5 N6 176.8(4) . . . . ?
C16 N5 C5 N2 -5.3(6) . . . . ?
C16 N5 C6 C7 170.6(3) . . . . ?
C4 N4 C2 N3 -11.7(5) . . . . ?
C4 N4 C2 N1 168.5(4) . . . . ?
C4 N4 C12 C14 139.7(4) . . . . ?
C4 N4 C12 C15 -96.6(5) . . . . ?
C4 N4 C12 C13 23.9(6) . . . . ?
C20 N6 C5 N5 145.5(4) . . . . ?
C20 N6 C5 N2 -32.4(6) . . . . ?
C20 N6 C7 C6 -163.8(4) . . . . ?
C12 N4 C2 N3 -170.6(4) . . . . ?
C12 N4 C2 N1 9.6(7) . . . . ?
C12 N4 C4 C3 -176.1(4) . . . . ?
I1B P1 N2 C5 153.4(8) . . . . ?
C1B P1 N2 C5 -104(3) . . . . ?

_olex2_date_sample_data_collection 2021-05-03
_olex2_date_sample_submission    2021-05-03
_olex2_submission_original_sample_id PL793
_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_pl210324_ap_abs
_database_code_depnum_ccdc_archive 'CCDC 2244197'
loop_
_audit_author_name
_audit_author_address
'Loewe P.'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2022-06-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H94 N12 O P2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C110 H118 B2 F48 N12 O P2'
_chemical_formula_weight         2619.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.7117(5)
_cell_length_b                   16.9823(9)
_cell_length_c                   29.5424(8)
_cell_angle_alpha                74.076(3)
_cell_angle_beta                 82.009(3)
_cell_angle_gamma                67.187(4)
_cell_volume                     6093.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26823
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.3030
_cell_measurement_theta_min      2.2520
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.95159
_exptl_absorpt_correction_T_min  0.95159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.382
_exptl_crystal_size_min          0.356
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            67073
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.152
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.53 177.27   0.30   40.00    --   20.00  73.73 -25.73  616
  2  ω     -7.53 177.27   0.30   40.00    --   20.00  73.73  94.27  616
  3  ω     -7.53 177.27   0.30   40.00    --   20.00  73.73-145.73  616
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0067126000
_diffrn_orient_matrix_UB_12      0.0060527000
_diffrn_orient_matrix_UB_13      -0.0242559000
_diffrn_orient_matrix_UB_21      -0.0537883000
_diffrn_orient_matrix_UB_22      0.0273374000
_diffrn_orient_matrix_UB_23      0.0025024000
_diffrn_orient_matrix_UB_31      0.0146770000
_diffrn_orient_matrix_UB_32      0.0373678000
_diffrn_orient_matrix_UB_33      -0.0054422000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19954
_reflns_number_total             24114
_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       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1809
_refine_ls_number_reflns         24114
_refine_ls_number_restraints     716
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.120
_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)+(0.0729P)²+2.6138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1503
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C107-C110 \\sim C107-C111
 with sigma of 0.02
 F46A-C110 \\sim F48A-C110 \\sim F47A-C110 \\sim F46B-C110 \\sim F48B-C110
\\sim F47B-C110
 with sigma of 0.02
 F37A-C101 \\sim F37B-C70 \\sim F38B-C70 \\sim F38A-C101 \\sim F39B-C70 \\sim
F39A-C101
 with sigma of 0.02
 F16B-C1B \\sim F16A-C1B \\sim F1C-C1B \\sim F18A-C1B \\sim F18B-C1B \\sim
F1A-C1B \\sim F17A-C1B ~
 F17B-C1B \\sim F1B-C1B
 with sigma of 0.02
 F43B-C109 \\sim F43A-C109 \\sim F44C-C109 \\sim F44B-C109 \\sim F44A-C109
\\sim F45C-C109 \\sim F45B-
 C109 \\sim F43C-C109 \\sim F45A-C109
 with sigma of 0.02
 C97-C101 \\sim C97-C70
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F48A \\sim F47B \\sim F47A \\sim F46B \\sim F46A \\sim F48B \\sim C110 \\sim
C111: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 1.9A
F24 \\sim F22 \\sim F23 \\sim C78 \\sim F22A \\sim F23A \\sim F24A: within 1.9A
with sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.9A
F16B \\sim F17A \\sim F18A \\sim F18B \\sim F16A \\sim F17B \\sim C1B \\sim F1A
\\sim F1B \\sim F1C: within 1.9A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.9A
F45A \\sim F43A \\sim F44A \\sim F44B \\sim F45B \\sim F43B \\sim C109 \\sim
F44C \\sim F43C \\sim F45C: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
C101 \\sim F37A \\sim F38A \\sim F39A \\sim F38B \\sim F39B \\sim F37B \\sim
C70: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.9A
4. Others
 Fixed Sof: F24(0.87) F22(0.87) F23(0.87) C101(0.78) C110(0.59) F16B(0.43)
 F17A(0.31) F18A(0.31) F37A(0.78) F38A(0.78) F39A(0.78) F18B(0.43) F16A(0.31)
 F17B(0.43) F46A(0.59) F45A(0.39) F47A(0.59) F43A(0.39) F44A(0.39) F44B(0.37)
 F45B(0.37) F43B(0.37) F48A(0.59) F46B(0.41) F38B(0.22) F39B(0.22) F37B(0.22)
 F48B(0.41) F47B(0.41) F22A(0.13) F23A(0.13) F24A(0.13) C70(0.22) F44C(0.24)
 F43C(0.24) F45C(0.24) F1A(0.26) F1B(0.26) F1C(0.26) C111(0.41)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C11(H11A,H11B), C10(H10A,H10B), C14(H14A,H14B), C4(H4A,H4B),
 C8(H8A,H8B), C5(H5A,H5B), C7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C76(H76), C64(H64), C60(H60), C48(H48), C100(H100), C72(H72),
 C82(H82), C84(H84), C80(H80), C58(H58), C52(H52), C66(H66), C68(H68), C74(H74),
  C50(H50), C96(H96), C88(H88), C92(H92), C108(H108), C104(H104), C106(H106),
 C98(H98), C90(H90)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C22(H22A,H22B,H22C), C40(H40A,H40B,
 H40C), C30(H30A,H30B,H30C), C44(H44A,H44B,H44C), C32(H32A,H32B,H32C), C46(H46A,
 H46B,H46C), C36(H36A,H36B,H36C), C33(H33A,H33B,H33C), C18(H18A,H18B,H18C),
 C45(H45A,H45B,H45C), C37(H37A,H37B,H37C), C20(H20A,H20B,H20C), C34(H34A,H34B,
 H34C), C17(H17A,H17B,H17C), C38(H38A,H38B,H38C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C21(H21A,H21B,H21C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.07838(4) 0.76191(3) 0.75518(2) 0.01935(11) Uani 1 1 d . . . . .
P1 P 0.07613(4) 0.94181(3) 0.75408(2) 0.01893(11) Uani 1 1 d . . . . .
F13 F 0.29921(9) 0.72450(8) 0.48241(4) 0.0304(3) Uani 1 1 d . . . . .
F15 F 0.24660(9) 0.81634(9) 0.41551(4) 0.0353(3) Uani 1 1 d . . . . .
F14 F 0.26922(9) 0.86201(8) 0.47349(5) 0.0356(3) Uani 1 1 d . . . . .
F4 F 0.44239(10) 0.92842(9) 0.59466(5) 0.0399(3) Uani 1 1 d . . . . .
O1 O 0.03453(10) 0.86005(8) 0.76546(4) 0.0206(3) Uani 1 1 d . . . . .
F3 F 0.74222(12) 1.07283(8) 0.44534(5) 0.0462(3) Uani 1 1 d . . . . .
F40 F 0.26466(11) 0.11237(8) 0.83607(5) 0.0416(3) Uani 1 1 d . . . . .
F9 F 0.79636(12) 0.61213(10) 0.67470(5) 0.0478(4) Uani 1 1 d . . . . .
F12 F 0.62522(12) 0.36581(8) 0.61126(5) 0.0469(3) Uani 1 1 d . . . . .
F20 F 1.02478(12) 0.41782(9) 0.40716(5) 0.0481(4) Uani 1 1 d . . . . .
F41 F 0.19599(12) 0.24735(9) 0.79764(5) 0.0489(4) Uani 1 1 d . . . . .
F26 F 0.84432(10) -0.06146(9) 1.02329(5) 0.0465(4) Uani 1 1 d . . . . .
F11 F 0.57041(13) 0.43773(9) 0.54162(5) 0.0486(4) Uani 1 1 d . . . . .
F21 F 0.99502(15) 0.53431(10) 0.35157(5) 0.0565(4) Uani 1 1 d . . . . .
F6 F 0.48450(11) 1.04262(9) 0.57700(6) 0.0490(4) Uani 1 1 d . . . . .
F42 F 0.36616(12) 0.18276(11) 0.80133(5) 0.0482(4) Uani 1 1 d . . . . .
F8 F 0.76040(13) 0.49662(9) 0.70786(5) 0.0524(4) Uani 1 1 d . . . . .
F29 F 0.39107(13) 0.09926(9) 1.10992(5) 0.0587(5) Uani 1 1 d . . . . .
F30 F 0.52733(11) -0.01660(11) 1.12896(5) 0.0558(4) Uani 1 1 d . . . . .
F5 F 0.57426(10) 0.92649(12) 0.62746(5) 0.0557(4) Uani 1 1 d . . . . .
F19 F 0.86633(11) 0.49396(11) 0.38478(6) 0.0571(4) Uani 1 1 d . . . . .
F7 F 0.63766(11) 0.62456(11) 0.70030(5) 0.0559(4) Uani 1 1 d . . . . .
F32 F 0.57861(14) 0.35051(11) 1.08245(6) 0.0584(4) Uani 1 1 d . . . . .
F36 F 0.22284(14) 0.61575(9) 0.90923(5) 0.0617(5) Uani 1 1 d . . . . .
F25 F 0.83809(12) 0.02493(11) 0.95462(6) 0.0685(5) Uani 1 1 d . . . . .
N1 N -0.02342(12) 1.01967(10) 0.76945(5) 0.0205(3) Uani 1 1 d . . . . .
F31 F 0.42574(15) 0.37230(12) 1.11889(5) 0.0632(5) Uani 1 1 d . . . . .
F10 F 0.47264(11) 0.47077(10) 0.60252(8) 0.0681(5) Uani 1 1 d . . . . .
N4 N 0.10056(12) 0.77111(10) 0.70111(5) 0.0239(3) Uani 1 1 d . . . . .
N3 N -0.01066(12) 0.72360(10) 0.78139(5) 0.0228(3) Uani 1 1 d . . . . .
F1 F 0.82015(16) 0.96666(11) 0.41180(5) 0.0686(5) Uani 1 1 d . . . . .
F2 F 0.88190(12) 0.96833(11) 0.47496(6) 0.0643(5) Uani 1 1 d . . . . .
F24 F 1.16825(15) 0.65505(15) 0.43793(6) 0.0487(5) Uani 0.87 1 d . U P A 1
F22 F 1.06989(13) 0.72835(13) 0.48704(9) 0.0528(5) Uani 0.87 1 d . U P A 1
F33 F 0.47561(16) 0.48173(11) 1.08614(6) 0.0640(5) Uani 1 1 d . . . . .
N2 N 0.18145(12) 0.90993(11) 0.78028(6) 0.0262(3) Uani 1 1 d . . . . .
F34 F 0.18476(14) 0.65113(9) 0.97627(6) 0.0630(5) Uani 1 1 d . . . . .
F35 F 0.11413(13) 0.56983(11) 0.95955(7) 0.0652(5) Uani 1 1 d . . . . .
F23 F 1.16422(17) 0.59199(14) 0.51093(8) 0.0595(6) Uani 0.87 1 d . U P A 1
F28 F 0.41402(17) -0.01764(14) 1.08809(6) 0.0755(6) Uani 1 1 d . . . . .
F27 F 0.78507(14) -0.08278(12) 0.96602(7) 0.0753(6) Uani 1 1 d . . . . .
N12 N 0.00381(12) 0.82577(12) 0.62928(6) 0.0281(4) Uani 1 1 d . . . . .
N5 N -0.19292(13) 1.12743(11) 0.75213(6) 0.0280(4) Uani 1 1 d . . . . .
N11 N 0.18089(12) 0.76304(11) 0.62591(5) 0.0243(3) Uani 1 1 d . . . . .
N8 N 0.22837(13) 0.88517(11) 0.86058(6) 0.0281(4) Uani 1 1 d . . . . .
N6 N -0.05556(13) 1.15079(11) 0.70509(6) 0.0294(4) Uani 1 1 d . . . . .
N9 N 0.08173(14) 0.56416(11) 0.80222(6) 0.0320(4) Uani 1 1 d . . . . .
N10 N -0.05601(14) 0.63147(11) 0.84916(6) 0.0303(4) Uani 1 1 d . . . . .
N7 N 0.34820(13) 0.89814(12) 0.80099(7) 0.0329(4) Uani 1 1 d . . . . .
C56 C 0.70909(14) 0.63313(12) 0.58966(6) 0.0212(4) Uani 1 1 d . . . . .
H56 H 0.739596 0.673672 0.591522 0.025 Uiso 1 1 calc R U . . .
C76 C 0.90960(14) 0.66671(12) 0.48666(6) 0.0204(4) Uani 1 1 d . . . . .
H76 H 0.901204 0.703080 0.507384 0.024 Uiso 1 1 calc R U . . .
C55 C 0.67825(13) 0.63599(11) 0.54528(6) 0.0200(4) Uani 1 1 d . . . . .
C47 C 0.68625(13) 0.79973(12) 0.50662(6) 0.0198(4) Uani 1 1 d . . . . .
C75 C 1.01117(14) 0.62695(12) 0.46745(6) 0.0210(4) Uani 1 1 d . . . . .
C51 C 0.59975(14) 0.92019(12) 0.54702(6) 0.0220(4) Uani 1 1 d . . . . .
C6 C 0.24608(15) 0.89960(12) 0.81239(7) 0.0234(4) Uani 1 1 d . . . . .
C64 C 0.50200(14) 0.74876(12) 0.46901(6) 0.0210(4) Uani 1 1 d . . . . .
H64 H 0.480923 0.737525 0.501421 0.025 Uiso 1 1 calc R U . . .
C65 C 0.42472(14) 0.77990(12) 0.43508(7) 0.0220(4) Uani 1 1 d . . . . .
C60 C 0.63544(14) 0.57262(12) 0.54472(7) 0.0215(4) Uani 1 1 d . . . . .
H60 H 0.614485 0.571315 0.515694 0.026 Uiso 1 1 calc R U . . .
C48 C 0.74001(14) 0.85274(12) 0.47782(6) 0.0217(4) Uani 1 1 d . . . . .
H48 H 0.786956 0.831644 0.453271 0.026 Uiso 1 1 calc R U . . .
C95 C 0.35219(14) 0.26423(12) 0.92467(6) 0.0218(4) Uani 1 1 d . . . . .
C63 C 0.60980(14) 0.73363(11) 0.45658(6) 0.0210(4) Uani 1 1 d . . . . .
C79 C 0.52146(14) 0.17804(12) 0.97675(6) 0.0220(4) Uani 1 1 d . . . . .
C12 C 0.09283(14) 0.78562(11) 0.65538(6) 0.0200(4) Uani 1 1 d . . . . .
C71 C 0.81981(14) 0.65460(12) 0.47630(6) 0.0204(4) Uani 1 1 d . . . . .
C49 C 0.72675(15) 0.93506(12) 0.48406(7) 0.0234(4) Uani 1 1 d . . . . .
C100 C 0.35725(15) 0.23202(12) 0.88473(7) 0.0224(4) Uani 1 1 d . . . . .
H100 H 0.421979 0.216533 0.866792 0.027 Uiso 1 1 calc R U . . .
C3 C -0.08642(14) 1.09523(12) 0.74395(6) 0.0220(4) Uani 1 1 d . . . . .
C73 C 0.94015(15) 0.55559(12) 0.42826(6) 0.0221(4) Uani 1 1 d . . . . .
C72 C 0.83903(14) 0.59622(12) 0.44710(6) 0.0215(4) Uani 1 1 d . . . . .
H72 H 0.781493 0.584162 0.440028 0.026 Uiso 1 1 calc R U . . .
C82 C 0.62268(16) 0.00857(13) 1.03834(7) 0.0260(4) Uani 1 1 d . . . . .
H82 H 0.656024 -0.047622 1.058613 0.031 Uiso 1 1 calc R U . . .
C84 C 0.47146(15) 0.14592(12) 1.01872(7) 0.0230(4) Uani 1 1 d . . . . .
H84 H 0.401827 0.181590 1.026774 0.028 Uiso 1 1 calc R U . . .
C9 C 0.00298(15) 0.64475(12) 0.80928(7) 0.0249(4) Uani 1 1 d . . . . .
C59 C 0.62318(14) 0.51167(12) 0.58599(7) 0.0244(4) Uani 1 1 d . . . . .
C80 C 0.62440(15) 0.12134(12) 0.96681(7) 0.0241(4) Uani 1 1 d . . . . .
H80 H 0.661237 0.139576 0.938738 0.029 Uiso 1 1 calc R U . . .
C2 C 0.19912(15) 0.70447(13) 0.78720(7) 0.0268(4) Uani 1 1 d . . . . .
H2A H 0.248461 0.735140 0.775111 0.040 Uiso 1 1 calc R U . . .
H2B H 0.231415 0.644175 0.783119 0.040 Uiso 1 1 calc R U . . .
H2C H 0.182990 0.702944 0.820730 0.040 Uiso 1 1 calc R U . . .
C103 C 0.52701(14) 0.31122(12) 0.89824(7) 0.0226(4) Uani 1 1 d . . . . .
C58 C 0.65278(15) 0.51139(12) 0.62944(7) 0.0246(4) Uani 1 1 d . . . . .
H58 H 0.643587 0.470488 0.657333 0.029 Uiso 1 1 calc R U . . .
C52 C 0.61461(14) 0.83730(12) 0.54117(6) 0.0210(4) Uani 1 1 d . . . . .
H52 H 0.575234 0.805002 0.561077 0.025 Uiso 1 1 calc R U . . .
C66 C 0.45189(15) 0.79636(13) 0.38716(7) 0.0264(4) Uani 1 1 d . . . . .
H66 H 0.399851 0.816553 0.364240 0.032 Uiso 1 1 calc R U . . .
C68 C 0.63478(15) 0.75293(13) 0.40767(7) 0.0248(4) Uani 1 1 d . . . . .
H68 H 0.705885 0.745760 0.397483 0.030 Uiso 1 1 calc R U . . .
C74 C 1.02798(14) 0.57044(12) 0.43823(6) 0.0225(4) Uani 1 1 d . . . . .
H74 H 1.096592 0.542897 0.425489 0.027 Uiso 1 1 calc R U . . .
C50 C 0.65606(15) 0.97021(12) 0.51898(7) 0.0243(4) Uani 1 1 d . . . . .
H50 H 0.646883 1.026060 0.523367 0.029 Uiso 1 1 calc R U . . .
C1 C 0.09812(16) 0.96359(13) 0.69090(6) 0.0255(4) Uani 1 1 d . . . . .
H1A H 0.154209 0.912134 0.682548 0.038 Uiso 1 1 calc R U . . .
H1B H 0.119432 1.014723 0.679947 0.038 Uiso 1 1 calc R U . . .
H1C H 0.032665 0.975731 0.675937 0.038 Uiso 1 1 calc R U . . .
C87 C 0.41404(16) 0.35208(12) 0.97249(7) 0.0246(4) Uani 1 1 d . . . . .
C96 C 0.25437(15) 0.28264(13) 0.95049(7) 0.0260(4) Uani 1 1 d . . . . .
H96 H 0.246929 0.304087 0.977785 0.031 Uiso 1 1 calc R U . . .
C83 C 0.52041(15) 0.06346(12) 1.04902(7) 0.0238(4) Uani 1 1 d . . . . .
C39 C 0.29283(15) 0.70580(13) 0.64035(7) 0.0261(4) Uani 1 1 d . . . . .
C99 C 0.26971(16) 0.22217(13) 0.87071(7) 0.0263(4) Uani 1 1 d . . . . .
C69 C 0.31098(15) 0.79506(12) 0.45132(7) 0.0244(4) Uani 1 1 d . . . . .
C57 C 0.69631(14) 0.57283(12) 0.63090(7) 0.0233(4) Uani 1 1 d . . . . .
C88 C 0.46014(16) 0.34627(13) 1.01337(7) 0.0275(4) Uani 1 1 d . . . . .
H88 H 0.515413 0.293062 1.026692 0.033 Uiso 1 1 calc R U . . .
C92 C 0.33159(17) 0.43302(13) 0.95457(7) 0.0296(4) Uani 1 1 d . . . . .
H92 H 0.298539 0.440031 0.926764 0.036 Uiso 1 1 calc R U . . .
C67 C 0.55849(16) 0.78221(14) 0.37374(7) 0.0285(4) Uani 1 1 d . . . . .
C108 C 0.48591(15) 0.35964(13) 0.85360(7) 0.0258(4) Uani 1 1 d . . . . .
H108 H 0.416269 0.366825 0.847630 0.031 Uiso 1 1 calc R U . . .
C78 C 1.10167(15) 0.65021(13) 0.47589(7) 0.0262(4) Uani 1 1 d . U . . .
C97 C 0.16734(15) 0.27026(14) 0.93712(7) 0.0307(5) Uani 1 1 d D . . . .
C104 C 0.63002(16) 0.30550(13) 0.90452(7) 0.0278(4) Uani 1 1 d . . . . .
H104 H 0.660472 0.275520 0.934377 0.033 Uiso 1 1 calc R U . . .
C28 C 0.05523(17) 0.86314(14) 0.87841(7) 0.0300(4) Uani 1 1 d . . . . .
H28A H 0.029367 0.889474 0.846361 0.045 Uiso 1 1 calc R U . . .
H28B H -0.005107 0.869972 0.901076 0.045 Uiso 1 1 calc R U . . .
H28C H 0.097543 0.800406 0.881723 0.045 Uiso 1 1 calc R U . . .
C77 C 0.95569(15) 0.50042(13) 0.39364(7) 0.0266(4) Uani 1 1 d . . . . .
C27 C 0.12390(16) 0.90938(13) 0.88792(7) 0.0255(4) Uani 1 1 d . . . . .
C107 C 0.54394(17) 0.39752(14) 0.81773(7) 0.0324(5) Uani 1 1 d D . . . .
C81 C 0.67411(15) 0.03864(13) 0.99719(7) 0.0260(4) Uani 1 1 d . . . . .
C86 C 0.46274(16) 0.03275(13) 1.09316(7) 0.0267(4) Uani 1 1 d . . . . .
C43 C -0.11316(15) 0.86172(13) 0.64065(7) 0.0268(4) Uani 1 1 d . . . . .
C106 C 0.64702(17) 0.38849(15) 0.82443(8) 0.0339(5) Uani 1 1 d . . . . .
H106 H 0.687003 0.412991 0.799814 0.041 Uiso 1 1 calc R U . . .
C61 C 0.72309(16) 0.57625(13) 0.67783(7) 0.0284(4) Uani 1 1 d . . . . .
C98 C 0.17354(16) 0.24112(14) 0.89681(7) 0.0304(4) Uani 1 1 d . . . . .
H98 H 0.114488 0.234282 0.887289 0.036 Uiso 1 1 calc R U . . .
C53 C 0.79173(18) 0.98517(14) 0.45408(7) 0.0319(5) Uani 1 1 d . . . . .
C91 C 0.29732(19) 0.50306(13) 0.97662(8) 0.0346(5) Uani 1 1 d . . . . .
C29 C 0.06769(17) 1.00989(13) 0.87649(7) 0.0301(4) Uani 1 1 d . . . . .
H29A H 0.115464 1.036758 0.881750 0.045 Uiso 1 1 calc R U . . .
H29B H 0.003976 1.025616 0.896939 0.045 Uiso 1 1 calc R U . . .
H29C H 0.047748 1.031457 0.843479 0.045 Uiso 1 1 calc R U . . .
C41 C 0.33347(16) 0.75013(16) 0.66812(8) 0.0364(5) Uani 1 1 d . . . . .
H41A H 0.289837 0.756611 0.697077 0.055 Uiso 1 1 calc R U . . .
H41B H 0.329461 0.808311 0.648899 0.055 Uiso 1 1 calc R U . . .
H41C H 0.407154 0.713851 0.676154 0.055 Uiso 1 1 calc R U . . .
C42 C 0.29747(19) 0.61391(14) 0.66853(8) 0.0387(5) Uani 1 1 d . . . . .
H42A H 0.371478 0.574853 0.673968 0.058 Uiso 1 1 calc R U . . .
H42B H 0.264892 0.590111 0.650750 0.058 Uiso 1 1 calc R U . . .
H42C H 0.259005 0.618096 0.698856 0.058 Uiso 1 1 calc R U . . .
C89 C 0.42700(19) 0.41707(14) 1.03540(7) 0.0337(5) Uani 1 1 d . . . . .
C15 C -0.25518(15) 1.08730(14) 0.79134(7) 0.0286(4) Uani 1 1 d . . . . .
C102 C 0.27547(17) 0.19136(14) 0.82650(7) 0.0314(4) Uani 1 1 d . . . . .
C105 C 0.68910(16) 0.34214(14) 0.86862(8) 0.0316(4) Uani 1 1 d . . . . .
C22 C 0.1076(2) 1.13689(17) 0.74231(8) 0.0402(5) Uani 1 1 d . . . . .
H22A H 0.078455 1.123876 0.774499 0.060 Uiso 1 1 calc R U . . .
H22B H 0.156765 1.166608 0.741336 0.060 Uiso 1 1 calc R U . . .
H22C H 0.145338 1.081866 0.732376 0.060 Uiso 1 1 calc R U . . .
C62 C 0.57308(16) 0.44703(13) 0.58497(8) 0.0310(5) Uani 1 1 d . . . . .
C90 C 0.3450(2) 0.49565(14) 1.01723(7) 0.0364(5) Uani 1 1 d . . . . .
H90 H 0.322056 0.543137 1.032123 0.044 Uiso 1 1 calc R U . . .
C40 C 0.36500(16) 0.69736(14) 0.59546(7) 0.0337(5) Uani 1 1 d . . . . .
H40A H 0.356892 0.756186 0.575849 0.051 Uiso 1 1 calc R U . . .
H40B H 0.344944 0.665259 0.577724 0.051 Uiso 1 1 calc R U . . .
H40C H 0.438917 0.665270 0.604349 0.051 Uiso 1 1 calc R U . . .
C54 C 0.52572(15) 0.95446(13) 0.58618(7) 0.0277(4) Uani 1 1 d . . . . .
C19 C 0.01760(18) 1.19662(14) 0.70914(8) 0.0349(5) Uani 1 1 d . . . . .
C30 C 0.1467(2) 0.87521(15) 0.94120(7) 0.0367(5) Uani 1 1 d . . . . .
H30A H 0.188662 0.811936 0.948187 0.055 Uiso 1 1 calc R U . . .
H30B H 0.079595 0.885798 0.959609 0.055 Uiso 1 1 calc R U . . .
H30C H 0.186136 0.906317 0.949455 0.055 Uiso 1 1 calc R U . . .
C31 C 0.06326(18) 0.52604(14) 0.76403(8) 0.0350(5) Uani 1 1 d . . . . .
C85 C 0.78507(18) -0.01957(15) 0.98524(8) 0.0364(5) Uani 1 1 d . . . . .
C44 C -0.1607(2) 0.95594(15) 0.60998(9) 0.0419(5) Uani 1 1 d . . . . .
H44A H -0.126648 0.992606 0.616522 0.063 Uiso 1 1 calc R U . . .
H44B H -0.236937 0.980436 0.617241 0.063 Uiso 1 1 calc R U . . .
H44C H -0.148931 0.954794 0.576642 0.063 Uiso 1 1 calc R U . . .
C35 C -0.15201(17) 0.70074(15) 0.86571(7) 0.0333(5) Uani 1 1 d . . . . .
C23 C 0.41357(16) 0.88684(16) 0.75623(8) 0.0370(5) Uani 1 1 d . . . . .
C32 C 0.0251(2) 0.59771(14) 0.71903(8) 0.0380(5) Uani 1 1 d . . . . .
H32A H -0.044137 0.640894 0.725417 0.057 Uiso 1 1 calc R U . . .
H32B H 0.018805 0.571109 0.694563 0.057 Uiso 1 1 calc R U . . .
H32C H 0.076040 0.627100 0.708244 0.057 Uiso 1 1 calc R U . . .
C46 C -0.14028(17) 0.86410(17) 0.69209(8) 0.0393(5) Uani 1 1 d . . . . .
H46A H -0.113798 0.804046 0.711979 0.059 Uiso 1 1 calc R U . . .
H46B H -0.217281 0.890154 0.696788 0.059 Uiso 1 1 calc R U . . .
H46C H -0.107249 0.899622 0.700644 0.059 Uiso 1 1 calc R U . . .
C13 C 0.14718(17) 0.76861(17) 0.57952(7) 0.0384(5) Uani 1 1 d . . . . .
H13A H 0.147108 0.711430 0.577460 0.046 Uiso 1 1 calc R U . . .
H13B H 0.193030 0.788360 0.553681 0.046 Uiso 1 1 calc R U . . .
C36 C -0.11781(19) 0.77002(16) 0.87599(9) 0.0399(5) Uani 1 1 d . . . . .
H36A H -0.062108 0.741058 0.899083 0.060 Uiso 1 1 calc R U . . .
H36B H -0.178767 0.812975 0.888638 0.060 Uiso 1 1 calc R U . . .
H36C H -0.090751 0.800217 0.846792 0.060 Uiso 1 1 calc R U . . .
C33 C -0.0208(2) 0.48287(17) 0.78026(10) 0.0475(6) Uani 1 1 d . . . . .
H33A H 0.003835 0.433849 0.807920 0.071 Uiso 1 1 calc R U . . .
H33B H -0.031603 0.460828 0.754716 0.071 Uiso 1 1 calc R U . . .
H33C H -0.087734 0.526646 0.788383 0.071 Uiso 1 1 calc R U . . .
C18 C -0.2094(2) 1.0713(2) 0.83878(8) 0.0480(6) Uani 1 1 d . . . . .
H18A H -0.137190 1.027351 0.840079 0.072 Uiso 1 1 calc R U . . .
H18B H -0.253541 1.049670 0.864233 0.072 Uiso 1 1 calc R U . . .
H18C H -0.208136 1.126482 0.842448 0.072 Uiso 1 1 calc R U . . .
B1 B 0.69886(16) 0.70495(13) 0.49658(7) 0.0194(4) Uani 1 1 d . . . . .
C11 C -0.0152(2) 0.53810(15) 0.87567(8) 0.0439(6) Uani 1 1 d . . . . .
H11A H -0.060870 0.506881 0.872699 0.053 Uiso 1 1 calc R U . . .
H11B H -0.008037 0.532475 0.909416 0.053 Uiso 1 1 calc R U . . .
C101 C 0.0631(3) 0.2897(2) 0.96538(13) 0.0277(8) Uani 0.78 1 d D U P B 1
C45 C -0.16058(18) 0.80178(16) 0.62789(9) 0.0408(5) Uani 1 1 d . . . . .
H45A H -0.155255 0.809040 0.593669 0.061 Uiso 1 1 calc R U . . .
H45B H -0.235142 0.818095 0.638579 0.061 Uiso 1 1 calc R U . . .
H45C H -0.121383 0.740224 0.643323 0.061 Uiso 1 1 calc R U . . .
B2 B 0.45507(16) 0.27492(14) 0.94242(7) 0.0217(4) Uani 1 1 d . . . . .
C37 C -0.23484(18) 0.74147(17) 0.82746(8) 0.0406(5) Uani 1 1 d . . . . .
H37A H -0.206119 0.771180 0.798619 0.061 Uiso 1 1 calc R U . . .
H37B H -0.298968 0.784232 0.838429 0.061 Uiso 1 1 calc R U . . .
H37C H -0.252238 0.694948 0.820938 0.061 Uiso 1 1 calc R U . . .
C10 C 0.0933(2) 0.50438(15) 0.85047(9) 0.0462(6) Uani 1 1 d . . . . .
H10A H 0.149170 0.507131 0.867198 0.055 Uiso 1 1 calc R U . . .
H10B H 0.111697 0.442775 0.848821 0.055 Uiso 1 1 calc R U . . .
C20 C 0.0652(2) 1.22210(17) 0.65935(9) 0.0455(6) Uani 1 1 d . . . . .
H20A H 0.105186 1.168844 0.648045 0.068 Uiso 1 1 calc R U . . .
H20B H 0.112620 1.252295 0.660463 0.068 Uiso 1 1 calc R U . . .
H20C H 0.008059 1.261335 0.637924 0.068 Uiso 1 1 calc R U . . .
C14 C 0.03602(18) 0.83693(18) 0.57852(8) 0.0421(6) Uani 1 1 d . . . . .
H14A H 0.035751 0.896997 0.564210 0.051 Uiso 1 1 calc R U . . .
H14B H -0.011088 0.825092 0.560907 0.051 Uiso 1 1 calc R U . . .
C4 C -0.24325(18) 1.21205(16) 0.71784(9) 0.0423(6) Uani 1 1 d . . . . .
H4A H -0.260712 1.262879 0.731798 0.051 Uiso 1 1 calc R U . . .
H4B H -0.308053 1.214404 0.705447 0.051 Uiso 1 1 calc R U . . .
C93 C 0.4765(2) 0.40564(17) 1.08022(8) 0.0437(6) Uani 1 1 d . . . . .
C8 C 0.31971(18) 0.8869(2) 0.88164(9) 0.0479(6) Uani 1 1 d . . . . .
H8A H 0.338059 0.841942 0.911812 0.057 Uiso 1 1 calc R U . . .
H8B H 0.304808 0.945547 0.886998 0.057 Uiso 1 1 calc R U . . .
C34 C 0.1704(2) 0.45700(16) 0.75347(11) 0.0501(7) Uani 1 1 d . . . . .
H34A H 0.220850 0.486030 0.740045 0.075 Uiso 1 1 calc R U . . .
H34B H 0.160991 0.427810 0.730918 0.075 Uiso 1 1 calc R U . . .
H34C H 0.197510 0.413169 0.782706 0.075 Uiso 1 1 calc R U . . .
C94 C 0.2055(2) 0.58479(15) 0.95602(9) 0.0466(6) Uani 1 1 d . . . . .
C5 C -0.15529(19) 1.20876(17) 0.67992(9) 0.0474(6) Uani 1 1 d . . . . .
H5A H -0.164783 1.183769 0.654992 0.057 Uiso 1 1 calc R U . . .
H5B H -0.154349 1.268391 0.665379 0.057 Uiso 1 1 calc R U . . .
C110 C 0.4942(9) 0.4506(8) 0.7712(3) 0.0501(16) Uani 0.59 1 d D U P C 1
C17 C -0.2524(2) 1.00231(18) 0.78255(10) 0.0505(7) Uani 1 1 d . . . . .
H17A H -0.280667 1.014633 0.751599 0.076 Uiso 1 1 calc R U . . .
H17B H -0.295674 0.977356 0.807005 0.076 Uiso 1 1 calc R U . . .
H17C H -0.179243 0.960176 0.783400 0.076 Uiso 1 1 calc R U . . .
C38 C -0.1993(2) 0.6570(2) 0.91125(9) 0.0554(7) Uani 1 1 d . . . . .
H38A H -0.216046 0.609455 0.905634 0.083 Uiso 1 1 calc R U . . .
H38B H -0.264110 0.700907 0.920972 0.083 Uiso 1 1 calc R U . . .
H38C H -0.147937 0.632842 0.936155 0.083 Uiso 1 1 calc R U . . .
C7 C 0.4071(2) 0.8657(3) 0.84430(10) 0.0609(8) Uani 1 1 d . . . . .
H7A H 0.455855 0.896810 0.842930 0.073 Uiso 1 1 calc R U . . .
H7B H 0.448192 0.801655 0.850185 0.073 Uiso 1 1 calc R U . . .
C24 C 0.3517(2) 0.9421(3) 0.71200(10) 0.0719(10) Uani 1 1 d . . . . .
H24A H 0.295074 0.921600 0.710022 0.108 Uiso 1 1 calc R U . . .
H24B H 0.399482 0.936153 0.684156 0.108 Uiso 1 1 calc R U . . .
H24C H 0.320768 1.004010 0.713387 0.108 Uiso 1 1 calc R U . . .
C26 C 0.5072(2) 0.9152(2) 0.75618(11) 0.0569(7) Uani 1 1 d . . . . .
H26A H 0.480644 0.974797 0.761133 0.085 Uiso 1 1 calc R U . . .
H26B H 0.546421 0.914389 0.725838 0.085 Uiso 1 1 calc R U . . .
H26C H 0.554186 0.874352 0.781551 0.085 Uiso 1 1 calc R U . . .
C21 C -0.0441(3) 1.27934(19) 0.72858(13) 0.0724(10) Uani 1 1 d . . . . .
H21A H -0.099324 1.321325 0.706826 0.109 Uiso 1 1 calc R U . . .
H21B H 0.004839 1.306864 0.731702 0.109 Uiso 1 1 calc R U . . .
H21C H -0.076667 1.262126 0.759482 0.109 Uiso 1 1 calc R U . . .
C16 C -0.37051(19) 1.1529(2) 0.79232(11) 0.0586(8) Uani 1 1 d . . . . .
H16A H -0.370979 1.209446 0.794733 0.088 Uiso 1 1 calc R U . . .
H16B H -0.409555 1.129549 0.819546 0.088 Uiso 1 1 calc R U . . .
H16C H -0.404234 1.161305 0.763313 0.088 Uiso 1 1 calc R U . . .
C25 C 0.4558(3) 0.7891(2) 0.75553(13) 0.0689(9) Uani 1 1 d . . . . .
H25A H 0.499437 0.753850 0.782870 0.103 Uiso 1 1 calc R U . . .
H25B H 0.498670 0.780783 0.726551 0.103 Uiso 1 1 calc R U . . .
H25C H 0.396140 0.770276 0.756707 0.103 Uiso 1 1 calc R U . . .
F16B F 0.5143(7) 0.8684(5) 0.2959(4) 0.046(2) Uani 0.43 1 d D U P D 2
F17A F 0.6656(10) 0.7268(6) 0.3115(3) 0.079(3) Uani 0.31 1 d D U P D 1
F18A F 0.6429(7) 0.8581(6) 0.3114(3) 0.065(2) Uani 0.31 1 d D U P D 1
F37A F -0.0018(3) 0.37273(16) 0.94904(13) 0.0557(10) Uani 0.78 1 d D U P B 1
F38A F 0.07778(19) 0.2776(2) 1.01093(9) 0.0518(8) Uani 0.78 1 d D U P B 1
F39A F 0.00880(13) 0.23932(12) 0.96416(8) 0.0480(5) Uani 0.78 1 d D U P B 1
F18B F 0.6796(5) 0.8107(6) 0.3111(2) 0.059(2) Uani 0.43 1 d D U P D 2
F16A F 0.5099(10) 0.8372(8) 0.2942(5) 0.067(3) Uani 0.31 1 d D U P D 1
F17B F 0.5967(7) 0.7288(5) 0.3043(3) 0.066(3) Uani 0.43 1 d D U P D 2
F46A F 0.3891(3) 0.4756(3) 0.77274(14) 0.0821(13) Uani 0.59 1 d D U P C 1
F45A F 0.8578(6) 0.3453(7) 0.8367(3) 0.0552(18) Uani 0.39 1 d D U P E 1
F47A F 0.5080(4) 0.5283(3) 0.75543(15) 0.0944(12) Uani 0.59 1 d D U P C 1
F43A F 0.8065(6) 0.3820(8) 0.9006(4) 0.071(2) Uani 0.39 1 d D U P E 1
F44A F 0.8592(5) 0.2441(4) 0.8988(4) 0.073(2) Uani 0.39 1 d D U P E 1
F44B F 0.8284(6) 0.2891(8) 0.9232(3) 0.072(2) Uani 0.37 1 d D U P E 2
F45B F 0.8725(7) 0.3052(8) 0.8485(4) 0.069(2) Uani 0.37 1 d D U P E 2
F43B F 0.7947(6) 0.4198(5) 0.8770(4) 0.0696(19) Uani 0.37 1 d D U P E 2
F48A F 0.5345(5) 0.4117(3) 0.73680(13) 0.1039(15) Uani 0.59 1 d D U P C 1
F46B F 0.4195(7) 0.5170(4) 0.7723(2) 0.103(2) Uani 0.41 1 d . U P C 2
F38B F 0.0585(5) 0.3817(5) 0.9862(3) 0.0552(17) Uani 0.22 1 d D U P B 2
F39B F 0.0502(8) 0.2546(6) 1.0025(4) 0.070(4) Uani 0.22 1 d D U P B 2
F37B F -0.0162(10) 0.3472(9) 0.9416(5) 0.068(4) Uani 0.22 1 d D U P B 2
F48B F 0.4549(5) 0.3974(3) 0.75406(16) 0.0700(11) Uani 0.41 1 d . U P C 2
F47B F 0.5627(5) 0.4591(6) 0.73701(18) 0.0830(16) Uani 0.41 1 d . U P C 2
F22A F 1.1196(10) 0.7030(9) 0.4377(5) 0.047(2) Uani 0.13 1 d . U P A 2
F23A F 1.0807(10) 0.6841(10) 0.5103(5) 0.044(2) Uani 0.13 1 d . U P A 2
F24A F 1.1870(9) 0.5833(9) 0.4841(5) 0.046(2) Uani 0.13 1 d . U P A 2
C70 C 0.0694(10) 0.3150(8) 0.9670(5) 0.041(3) Uani 0.22 1 d D U P B 2
C109 C 0.79887(19) 0.33266(19) 0.87786(10) 0.0503(6) Uani 1 1 d D U . . .
F44C F 0.8048(7) 0.3373(10) 0.9225(4) 0.044(2) Uani 0.24 1 d D U P E 3
F43C F 0.8300(10) 0.3957(11) 0.8484(6) 0.086(3) Uani 0.24 1 d D U P E 3
F45C F 0.8724(7) 0.2552(9) 0.8717(5) 0.057(2) Uani 0.24 1 d D U P E 3
C1B C 0.59035(19) 0.79655(18) 0.32226(8) 0.0446(6) Uani 1 1 d D U . . .
F1A F 0.6956(8) 0.7626(10) 0.3134(4) 0.065(3) Uani 0.26 1 d D U P D 3
F1B F 0.5561(8) 0.7474(9) 0.3013(5) 0.045(2) Uani 0.26 1 d D U P D 3
F1C F 0.5480(10) 0.8765(8) 0.2968(5) 0.069(3) Uani 0.26 1 d D U P D 3
C111 C 0.4938(16) 0.4470(13) 0.7707(5) 0.061(2) Uani 0.41 1 d D U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 O1 1.6374(13) . ?
P2 N4 1.5597(16) . ?
P2 N3 1.6094(16) . ?
P2 C2 1.8067(19) . ?
P1 O1 1.6343(13) . ?
P1 N1 1.6047(15) . ?
P1 N2 1.5660(16) . ?
P1 C1 1.8062(19) . ?
F13 C69 1.345(2) . ?
F15 C69 1.353(2) . ?
F14 C69 1.360(2) . ?
F4 C54 1.347(2) . ?
F3 C53 1.341(2) . ?
F40 C102 1.355(2) . ?
F9 C61 1.344(2) . ?
F12 C62 1.349(2) . ?
F20 C77 1.339(2) . ?
F41 C102 1.352(2) . ?
F26 C85 1.340(3) . ?
F11 C62 1.339(3) . ?
F21 C77 1.352(2) . ?
F6 C54 1.341(2) . ?
F42 C102 1.335(3) . ?
F8 C61 1.345(2) . ?
F29 C86 1.341(2) . ?
F30 C86 1.343(2) . ?
F5 C54 1.349(2) . ?
F19 C77 1.338(2) . ?
F7 C61 1.350(2) . ?
F32 C93 1.347(3) . ?
F36 C94 1.360(3) . ?
F25 C85 1.337(3) . ?
N1 C3 1.323(2) . ?
F31 C93 1.357(3) . ?
F10 C62 1.347(2) . ?
N4 C12 1.317(2) . ?
N3 C9 1.323(2) . ?
F1 C53 1.340(2) . ?
F2 C53 1.354(3) . ?
F24 C78 1.349(2) . ?
F22 C78 1.346(3) . ?
F33 C93 1.346(3) . ?
N2 C6 1.318(3) . ?
F34 C94 1.335(3) . ?
F35 C94 1.357(3) . ?
F23 C78 1.346(3) . ?
F28 C86 1.320(2) . ?
F27 C85 1.345(3) . ?
N12 C12 1.370(2) . ?
N12 C43 1.504(2) . ?
N12 C14 1.485(3) . ?
N5 C3 1.358(2) . ?
N5 C15 1.509(3) . ?
N5 C4 1.481(3) . ?
N11 C12 1.377(2) . ?
N11 C39 1.510(2) . ?
N11 C13 1.474(3) . ?
N8 C6 1.380(3) . ?
N8 C27 1.509(3) . ?
N8 C8 1.487(3) . ?
N6 C3 1.403(2) . ?
N6 C19 1.522(3) . ?
N6 C5 1.493(3) . ?
N9 C9 1.425(3) . ?
N9 C31 1.537(3) . ?
N9 C10 1.494(3) . ?
N10 C9 1.350(3) . ?
N10 C35 1.514(3) . ?
N10 C11 1.481(3) . ?
N7 C6 1.386(2) . ?
N7 C23 1.505(3) . ?
N7 C7 1.466(3) . ?
C56 H56 0.9500 . ?
C56 C55 1.415(3) . ?
C56 C57 1.400(3) . ?
C76 H76 0.9500 . ?
C76 C75 1.407(2) . ?
C76 C71 1.410(3) . ?
C55 C60 1.416(3) . ?
C55 B1 1.655(3) . ?
C47 C48 1.413(3) . ?
C47 C52 1.416(2) . ?
C47 B1 1.656(3) . ?
C75 C74 1.395(3) . ?
C75 C78 1.509(3) . ?
C51 C52 1.398(3) . ?
C51 C50 1.396(3) . ?
C51 C54 1.514(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.406(3) . ?
C64 C63 1.411(3) . ?
C65 C66 1.392(3) . ?
C65 C69 1.509(3) . ?
C60 H60 0.9500 . ?
C60 C59 1.404(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.399(3) . ?
C95 C100 1.414(3) . ?
C95 C96 1.414(3) . ?
C95 B2 1.660(3) . ?
C63 C68 1.415(3) . ?
C63 B1 1.658(3) . ?
C79 C84 1.410(3) . ?
C79 C80 1.411(3) . ?
C79 B2 1.656(3) . ?
C71 C72 1.414(3) . ?
C71 B1 1.657(3) . ?
C49 C50 1.404(3) . ?
C49 C53 1.503(3) . ?
C100 H100 0.9500 . ?
C100 C99 1.404(3) . ?
C73 C72 1.401(2) . ?
C73 C74 1.406(3) . ?
C73 C77 1.510(3) . ?
C72 H72 0.9500 . ?
C82 H82 0.9500 . ?
C82 C83 1.400(3) . ?
C82 C81 1.391(3) . ?
C84 H84 0.9500 . ?
C84 C83 1.401(3) . ?
C59 C58 1.397(3) . ?
C59 C62 1.512(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.407(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C103 C108 1.409(3) . ?
C103 C104 1.413(3) . ?
C103 B2 1.652(3) . ?
C58 H58 0.9500 . ?
C58 C57 1.401(3) . ?
C52 H52 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.404(3) . ?
C68 H68 0.9500 . ?
C68 C67 1.400(3) . ?
C74 H74 0.9500 . ?
C50 H50 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C87 C88 1.402(3) . ?
C87 C92 1.418(3) . ?
C87 B2 1.659(3) . ?
C96 H96 0.9500 . ?
C96 C97 1.413(3) . ?
C83 C86 1.502(3) . ?
C39 C41 1.530(3) . ?
C39 C42 1.535(3) . ?
C39 C40 1.545(3) . ?
C99 C98 1.401(3) . ?
C99 C102 1.517(3) . ?
C57 C61 1.504(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.414(3) . ?
C92 H92 0.9500 . ?
C92 C91 1.402(3) . ?
C67 C1B 1.503(3) . ?
C108 H108 0.9500 . ?
C108 C107 1.399(3) . ?
C78 F22A 1.295(12) . ?
C78 F23A 1.247(12) . ?
C78 F24A 1.271(12) . ?
C97 C98 1.390(3) . ?
C97 C101 1.518(4) . ?
C97 C70 1.552(13) . ?
C104 H104 0.9500 . ?
C104 C105 1.399(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.533(3) . ?
C27 C29 1.535(3) . ?
C27 C30 1.551(3) . ?
C107 C106 1.398(3) . ?
C107 C110 1.506(9) . ?
C107 C111 1.513(13) . ?
C81 C85 1.514(3) . ?
C43 C44 1.538(3) . ?
C43 C46 1.521(3) . ?
C43 C45 1.547(3) . ?
C106 H106 0.9500 . ?
C106 C105 1.396(3) . ?
C98 H98 0.9500 . ?
C91 C90 1.398(3) . ?
C91 C94 1.509(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C89 C90 1.394(3) . ?
C89 C93 1.503(3) . ?
C15 C18 1.528(3) . ?
C15 C17 1.521(3) . ?
C15 C16 1.543(3) . ?
C105 C109 1.506(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C19 1.527(3) . ?
C90 H90 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C19 C20 1.543(3) . ?
C19 C21 1.551(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.528(3) . ?
C31 C33 1.551(3) . ?
C31 C34 1.539(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C35 C36 1.536(3) . ?
C35 C37 1.538(3) . ?
C35 C38 1.538(3) . ?
C23 C24 1.525(4) . ?
C23 C26 1.535(3) . ?
C23 C25 1.537(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.536(4) . ?
C101 F37A 1.337(4) . ?
C101 F38A 1.336(4) . ?
C101 F39A 1.343(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.523(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.516(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C110 F46A 1.333(11) . ?
C110 F47A 1.350(12) . ?
C110 F48A 1.307(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
F16B C1B 1.378(8) . ?
F17A C1B 1.317(8) . ?
F18A C1B 1.432(8) . ?
F18B C1B 1.318(6) . ?
F16A C1B 1.315(10) . ?
F17B C1B 1.362(8) . ?
F45A C109 1.377(7) . ?
F43A C109 1.250(7) . ?
F44A C109 1.413(6) . ?
F44B C109 1.372(6) . ?
F45B C109 1.265(8) . ?
F43B C109 1.451(7) . ?
F46B C111 1.24(2) . ?
F38B C70 1.351(11) . ?
F39B C70 1.328(12) . ?
F37B C70 1.327(13) . ?
F48B C111 1.37(2) . ?
F47B C111 1.30(2) . ?
C109 F44C 1.358(9) . ?
C109 F43C 1.352(8) . ?
C109 F45C 1.353(9) . ?
C1B F1A 1.348(10) . ?
C1B F1B 1.403(10) . ?
C1B F1C 1.303(11) . ?

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 P2 C2 103.58(8) . . ?
N4 P2 O1 108.69(8) . . ?
N4 P2 N3 119.56(9) . . ?
N4 P2 C2 111.53(9) . . ?
N3 P2 O1 102.46(7) . . ?
N3 P2 C2 109.45(9) . . ?
O1 P1 C1 102.72(8) . . ?
N1 P1 O1 103.52(7) . . ?
N1 P1 C1 111.64(9) . . ?
N2 P1 O1 108.41(8) . . ?
N2 P1 N1 117.26(9) . . ?
N2 P1 C1 111.83(9) . . ?
P1 O1 P2 136.09(8) . . ?
C3 N1 P1 130.78(13) . . ?
C12 N4 P2 165.36(15) . . ?
C9 N3 P2 128.19(14) . . ?
C6 N2 P1 159.40(15) . . ?
C12 N12 C43 134.75(16) . . ?
C12 N12 C14 108.93(15) . . ?
C14 N12 C43 116.28(16) . . ?
C3 N5 C15 126.64(16) . . ?
C3 N5 C4 110.80(17) . . ?
C4 N5 C15 122.52(16) . . ?
C12 N11 C39 126.77(15) . . ?
C12 N11 C13 108.96(15) . . ?
C13 N11 C39 119.59(15) . . ?
C6 N8 C27 128.28(16) . . ?
C6 N8 C8 108.44(17) . . ?
C8 N8 C27 116.54(16) . . ?
C3 N6 C19 122.55(16) . . ?
C3 N6 C5 104.86(16) . . ?
C5 N6 C19 115.48(18) . . ?
C9 N9 C31 117.46(16) . . ?
C9 N9 C10 103.20(17) . . ?
C10 N9 C31 114.28(17) . . ?
C9 N10 C35 125.98(17) . . ?
C9 N10 C11 111.05(18) . . ?
C11 N10 C35 122.97(18) . . ?
C6 N7 C23 129.24(17) . . ?
C6 N7 C7 108.99(18) . . ?
C7 N7 C23 116.09(17) . . ?
C55 C56 H56 118.8 . . ?
C57 C56 H56 118.8 . . ?
C57 C56 C55 122.47(17) . . ?
C75 C76 H76 118.8 . . ?
C75 C76 C71 122.47(17) . . ?
C71 C76 H76 118.8 . . ?
C56 C55 C60 115.97(16) . . ?
C56 C55 B1 121.66(16) . . ?
C60 C55 B1 122.24(16) . . ?
C48 C47 C52 115.28(16) . . ?
C48 C47 B1 121.34(15) . . ?
C52 C47 B1 123.12(15) . . ?
C76 C75 C78 119.68(16) . . ?
C74 C75 C76 120.78(17) . . ?
C74 C75 C78 119.42(16) . . ?
C52 C51 C54 119.53(17) . . ?
C50 C51 C52 121.23(17) . . ?
C50 C51 C54 119.15(17) . . ?
N2 C6 N8 128.07(17) . . ?
N2 C6 N7 122.25(18) . . ?
N8 C6 N7 109.62(17) . . ?
C65 C64 H64 118.9 . . ?
C65 C64 C63 122.28(17) . . ?
C63 C64 H64 118.9 . . ?
C64 C65 C69 118.96(16) . . ?
C66 C65 C64 120.99(17) . . ?
C66 C65 C69 120.04(17) . . ?
C55 C60 H60 119.2 . . ?
C59 C60 C55 121.67(17) . . ?
C59 C60 H60 119.2 . . ?
C47 C48 H48 118.7 . . ?
C49 C48 C47 122.53(16) . . ?
C49 C48 H48 118.7 . . ?
C100 C95 C96 115.47(17) . . ?
C100 C95 B2 123.02(16) . . ?
C96 C95 B2 121.43(17) . . ?
C64 C63 C68 115.54(17) . . ?
C64 C63 B1 122.05(16) . . ?
C68 C63 B1 122.13(16) . . ?
C84 C79 C80 115.67(17) . . ?
C84 C79 B2 118.78(16) . . ?
C80 C79 B2 125.49(16) . . ?
N4 C12 N12 128.79(16) . . ?
N4 C12 N11 121.76(16) . . ?
N12 C12 N11 109.41(15) . . ?
C76 C71 C72 115.68(16) . . ?
C76 C71 B1 122.92(15) . . ?
C72 C71 B1 121.41(16) . . ?
C48 C49 C50 120.90(17) . . ?
C48 C49 C53 119.53(17) . . ?
C50 C49 C53 119.54(17) . . ?
C95 C100 H100 118.9 . . ?
C99 C100 C95 122.15(17) . . ?
C99 C100 H100 118.9 . . ?
N1 C3 N5 122.57(17) . . ?
N1 C3 N6 126.29(17) . . ?
N5 C3 N6 111.11(16) . . ?
C72 C73 C74 121.00(16) . . ?
C72 C73 C77 120.50(17) . . ?
C74 C73 C77 118.32(16) . . ?
C71 C72 H72 118.9 . . ?
C73 C72 C71 122.15(17) . . ?
C73 C72 H72 118.9 . . ?
C83 C82 H82 120.9 . . ?
C81 C82 H82 120.9 . . ?
C81 C82 C83 118.12(17) . . ?
C79 C84 H84 118.7 . . ?
C83 C84 C79 122.59(17) . . ?
C83 C84 H84 118.7 . . ?
N3 C9 N9 125.25(18) . . ?
N3 C9 N10 123.25(18) . . ?
N10 C9 N9 111.49(17) . . ?
C60 C59 C62 120.82(18) . . ?
C58 C59 C60 121.04(17) . . ?
C58 C59 C62 118.09(18) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 C79 121.99(18) . . ?
C81 C80 H80 119.0 . . ?
P2 C2 H2A 109.5 . . ?
P2 C2 H2B 109.5 . . ?
P2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C108 C103 C104 115.14(17) . . ?
C108 C103 B2 122.67(16) . . ?
C104 C103 B2 121.71(17) . . ?
C59 C58 H58 120.8 . . ?
C59 C58 C57 118.45(17) . . ?
C57 C58 H58 120.8 . . ?
C47 C52 H52 118.8 . . ?
C51 C52 C47 122.37(17) . . ?
C51 C52 H52 118.8 . . ?
C65 C66 H66 121.0 . . ?
C65 C66 C67 117.99(18) . . ?
C67 C66 H66 121.0 . . ?
C63 C68 H68 118.8 . . ?
C67 C68 C63 122.38(17) . . ?
C67 C68 H68 118.8 . . ?
C75 C74 C73 117.87(16) . . ?
C75 C74 H74 121.1 . . ?
C73 C74 H74 121.1 . . ?
C51 C50 C49 117.64(17) . . ?
C51 C50 H50 121.2 . . ?
C49 C50 H50 121.2 . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C88 C87 C92 116.15(18) . . ?
C88 C87 B2 124.71(17) . . ?
C92 C87 B2 118.98(17) . . ?
C95 C96 H96 118.9 . . ?
C97 C96 C95 122.30(18) . . ?
C97 C96 H96 118.9 . . ?
C82 C83 C84 120.57(18) . . ?
C82 C83 C86 119.37(17) . . ?
C84 C83 C86 120.06(17) . . ?
N11 C39 C41 109.97(16) . . ?
N11 C39 C42 110.03(17) . . ?
N11 C39 C40 108.66(15) . . ?
C41 C39 C42 112.07(18) . . ?
C41 C39 C40 106.77(17) . . ?
C42 C39 C40 109.23(16) . . ?
C100 C99 C102 121.25(18) . . ?
C98 C99 C100 121.26(18) . . ?
C98 C99 C102 117.49(18) . . ?
F13 C69 F15 106.75(15) . . ?
F13 C69 F14 105.55(15) . . ?
F13 C69 C65 112.89(15) . . ?
F15 C69 F14 105.99(15) . . ?
F15 C69 C65 113.02(16) . . ?
F14 C69 C65 112.07(15) . . ?
C56 C57 C58 120.38(18) . . ?
C56 C57 C61 120.67(17) . . ?
C58 C57 C61 118.85(17) . . ?
C87 C88 H88 118.9 . . ?
C87 C88 C89 122.11(19) . . ?
C89 C88 H88 118.9 . . ?
C87 C92 H92 119.0 . . ?
C91 C92 C87 122.0(2) . . ?
C91 C92 H92 119.0 . . ?
C66 C67 C1B 118.95(18) . . ?
C68 C67 C66 120.78(18) . . ?
C68 C67 C1B 120.25(18) . . ?
C103 C108 H108 118.8 . . ?
C107 C108 C103 122.40(18) . . ?
C107 C108 H108 118.8 . . ?
F24 C78 C75 112.74(17) . . ?
F22 C78 F24 105.77(19) . . ?
F22 C78 F23 105.1(2) . . ?
F22 C78 C75 113.36(16) . . ?
F23 C78 F24 104.56(19) . . ?
F23 C78 C75 114.42(17) . . ?
F22A C78 C75 107.9(5) . . ?
F23A C78 C75 110.9(6) . . ?
F23A C78 F22A 111.6(9) . . ?
F23A C78 F24A 107.5(9) . . ?
F24A C78 C75 112.3(6) . . ?
F24A C78 F22A 106.6(9) . . ?
C96 C97 C101 121.7(2) . . ?
C96 C97 C70 107.2(5) . . ?
C98 C97 C96 120.96(18) . . ?
C98 C97 C101 117.3(2) . . ?
C98 C97 C70 130.2(5) . . ?
C103 C104 H104 118.6 . . ?
C105 C104 C103 122.75(19) . . ?
C105 C104 H104 118.6 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
F20 C77 F21 104.96(16) . . ?
F20 C77 C73 113.79(17) . . ?
F21 C77 C73 111.34(16) . . ?
F19 C77 F20 106.17(17) . . ?
F19 C77 F21 106.27(18) . . ?
F19 C77 C73 113.63(16) . . ?
N8 C27 C28 111.01(16) . . ?
N8 C27 C29 109.75(16) . . ?
N8 C27 C30 108.13(17) . . ?
C28 C27 C29 112.29(17) . . ?
C28 C27 C30 106.52(16) . . ?
C29 C27 C30 109.00(16) . . ?
C108 C107 C110 119.7(5) . . ?
C108 C107 C111 118.6(9) . . ?
C106 C107 C108 121.25(19) . . ?
C106 C107 C110 119.0(5) . . ?
C106 C107 C111 120.1(9) . . ?
C82 C81 C80 121.06(17) . . ?
C82 C81 C85 118.86(18) . . ?
C80 C81 C85 120.08(18) . . ?
F29 C86 F30 104.65(17) . . ?
F29 C86 C83 112.99(16) . . ?
F30 C86 C83 112.95(17) . . ?
F28 C86 F29 107.73(19) . . ?
F28 C86 F30 104.37(18) . . ?
F28 C86 C83 113.40(17) . . ?
N12 C43 C44 108.57(17) . . ?
N12 C43 C46 113.73(16) . . ?
N12 C43 C45 106.75(17) . . ?
C44 C43 C45 109.78(18) . . ?
C46 C43 C44 108.55(18) . . ?
C46 C43 C45 109.41(19) . . ?
C107 C106 H106 121.2 . . ?
C105 C106 C107 117.58(19) . . ?
C105 C106 H106 121.2 . . ?
F9 C61 F8 105.98(17) . . ?
F9 C61 F7 105.90(17) . . ?
F9 C61 C57 113.46(16) . . ?
F8 C61 F7 105.55(17) . . ?
F8 C61 C57 113.35(17) . . ?
F7 C61 C57 111.95(16) . . ?
C99 C98 H98 121.1 . . ?
C97 C98 C99 117.81(19) . . ?
C97 C98 H98 121.1 . . ?
F3 C53 F2 104.87(17) . . ?
F3 C53 C49 113.72(18) . . ?
F1 C53 F3 105.71(17) . . ?
F1 C53 F2 107.0(2) . . ?
F1 C53 C49 113.04(17) . . ?
F2 C53 C49 111.90(17) . . ?
C92 C91 C94 117.8(2) . . ?
C90 C91 C92 120.6(2) . . ?
C90 C91 C94 121.50(19) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C88 C89 C93 119.6(2) . . ?
C90 C89 C88 120.5(2) . . ?
C90 C89 C93 119.80(19) . . ?
N5 C15 C18 109.87(17) . . ?
N5 C15 C17 108.95(17) . . ?
N5 C15 C16 109.16(18) . . ?
C18 C15 C16 107.2(2) . . ?
C17 C15 C18 111.5(2) . . ?
C17 C15 C16 110.1(2) . . ?
F40 C102 C99 112.30(17) . . ?
F41 C102 F40 105.21(17) . . ?
F41 C102 C99 111.46(17) . . ?
F42 C102 F40 106.39(18) . . ?
F42 C102 F41 107.23(17) . . ?
F42 C102 C99 113.71(17) . . ?
C104 C105 C109 119.7(2) . . ?
C106 C105 C104 120.82(19) . . ?
C106 C105 C109 119.5(2) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
F12 C62 C59 111.97(18) . . ?
F11 C62 F12 106.31(16) . . ?
F11 C62 F10 106.76(19) . . ?
F11 C62 C59 113.39(17) . . ?
F10 C62 F12 105.89(18) . . ?
F10 C62 C59 112.02(16) . . ?
C91 C90 H90 120.7 . . ?
C89 C90 C91 118.58(18) . . ?
C89 C90 H90 120.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F4 C54 F5 105.97(17) . . ?
F4 C54 C51 112.76(16) . . ?
F6 C54 F4 105.78(15) . . ?
F6 C54 F5 106.45(17) . . ?
F6 C54 C51 113.01(17) . . ?
F5 C54 C51 112.30(15) . . ?
N6 C19 C22 112.17(16) . . ?
N6 C19 C20 107.00(18) . . ?
N6 C19 C21 110.8(2) . . ?
C22 C19 C20 108.87(19) . . ?
C22 C19 C21 107.2(2) . . ?
C20 C19 C21 110.8(2) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N9 C31 C33 111.99(19) . . ?
N9 C31 C34 106.83(19) . . ?
C32 C31 N9 111.07(16) . . ?
C32 C31 C33 107.6(2) . . ?
C32 C31 C34 109.3(2) . . ?
C34 C31 C33 110.10(19) . . ?
F26 C85 F27 106.00(18) . . ?
F26 C85 C81 112.39(17) . . ?
F25 C85 F26 106.4(2) . . ?
F25 C85 F27 106.44(19) . . ?
F25 C85 C81 113.01(18) . . ?
F27 C85 C81 112.1(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N10 C35 C36 109.10(17) . . ?
N10 C35 C37 108.61(17) . . ?
N10 C35 C38 109.2(2) . . ?
C36 C35 C37 112.0(2) . . ?
C36 C35 C38 108.95(19) . . ?
C37 C35 C38 109.0(2) . . ?
N7 C23 C24 113.04(19) . . ?
N7 C23 C26 108.2(2) . . ?
N7 C23 C25 108.6(2) . . ?
C24 C23 C26 108.2(2) . . ?
C24 C23 C25 109.4(3) . . ?
C26 C23 C25 109.3(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N11 C13 H13A 111.5 . . ?
N11 C13 H13B 111.5 . . ?
N11 C13 C14 101.54(17) . . ?
H13A C13 H13B 109.3 . . ?
C14 C13 H13A 111.5 . . ?
C14 C13 H13B 111.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 . . ?
C55 B1 C47 111.70(14) . . ?
C55 B1 C63 112.49(14) . . ?
C55 B1 C71 106.48(14) . . ?
C47 B1 C63 103.79(14) . . ?
C47 B1 C71 111.38(14) . . ?
C71 B1 C63 111.11(14) . . ?
N10 C11 H11A 111.6 . . ?
N10 C11 H11B 111.6 . . ?
N10 C11 C10 100.74(18) . . ?
H11A C11 H11B 109.4 . . ?
C10 C11 H11A 111.6 . . ?
C10 C11 H11B 111.6 . . ?
F37A C101 C97 110.5(3) . . ?
F37A C101 F39A 105.7(3) . . ?
F38A C101 C97 111.3(3) . . ?
F38A C101 F37A 108.5(3) . . ?
F38A C101 F39A 105.7(3) . . ?
F39A C101 C97 114.7(3) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C79 B2 C95 106.06(14) . . ?
C79 B2 C87 110.21(15) . . ?
C103 B2 C95 112.86(15) . . ?
C103 B2 C79 114.10(15) . . ?
C103 B2 C87 103.41(15) . . ?
C87 B2 C95 110.26(15) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N9 C10 C11 105.25(18) . . ?
N9 C10 H10A 110.7 . . ?
N9 C10 H10B 110.7 . . ?
C11 C10 H10A 110.7 . . ?
C11 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N12 C14 C13 102.46(17) . . ?
N12 C14 H14A 111.3 . . ?
N12 C14 H14B 111.3 . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
N5 C4 H4A 111.6 . . ?
N5 C4 H4B 111.6 . . ?
N5 C4 C5 100.75(17) . . ?
H4A C4 H4B 109.4 . . ?
C5 C4 H4A 111.6 . . ?
C5 C4 H4B 111.6 . . ?
F32 C93 F31 106.3(2) . . ?
F32 C93 C89 112.90(19) . . ?
F31 C93 C89 112.0(2) . . ?
F33 C93 F32 105.9(2) . . ?
F33 C93 F31 106.23(19) . . ?
F33 C93 C89 112.9(2) . . ?
N8 C8 H8A 111.3 . . ?
N8 C8 H8B 111.3 . . ?
N8 C8 C7 102.46(18) . . ?
H8A C8 H8B 109.2 . . ?
C7 C8 H8A 111.3 . . ?
C7 C8 H8B 111.3 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F36 C94 C91 111.5(2) . . ?
F34 C94 F36 106.75(19) . . ?
F34 C94 F35 106.1(2) . . ?
F34 C94 C91 113.8(2) . . ?
F35 C94 F36 105.7(2) . . ?
F35 C94 C91 112.4(2) . . ?
N6 C5 C4 104.89(18) . . ?
N6 C5 H5A 110.8 . . ?
N6 C5 H5B 110.8 . . ?
C4 C5 H5A 110.8 . . ?
C4 C5 H5B 110.8 . . ?
H5A C5 H5B 108.8 . . ?
F46A C110 C107 113.8(7) . . ?
F46A C110 F47A 102.3(8) . . ?
F47A C110 C107 113.6(8) . . ?
F48A C110 C107 113.4(8) . . ?
F48A C110 F46A 109.5(8) . . ?
F48A C110 F47A 103.2(8) . . ?
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 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C7 C8 102.56(19) . . ?
N7 C7 H7A 111.3 . . ?
N7 C7 H7B 111.3 . . ?
C8 C7 H7A 111.3 . . ?
C8 C7 H7B 111.3 . . ?
H7A C7 H7B 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F38B C70 C97 124.8(9) . . ?
F39B C70 C97 109.8(9) . . ?
F39B C70 F38B 104.9(11) . . ?
F37B C70 C97 109.1(11) . . ?
F37B C70 F38B 102.9(11) . . ?
F37B C70 F39B 103.3(12) . . ?
F45A C109 C105 111.8(4) . . ?
F45A C109 F44A 100.1(5) . . ?
F43A C109 C105 117.4(4) . . ?
F43A C109 F45A 105.6(6) . . ?
F43A C109 F44A 109.9(6) . . ?
F44A C109 C105 110.5(3) . . ?
F44B C109 C105 113.4(3) . . ?
F44B C109 F43B 100.6(6) . . ?
F45B C109 C105 117.6(5) . . ?
F45B C109 F44B 111.2(6) . . ?
F45B C109 F43B 105.2(6) . . ?
F43B C109 C105 107.0(3) . . ?
F44C C109 C105 111.1(4) . . ?
F43C C109 C105 112.6(5) . . ?
F43C C109 F44C 107.3(9) . . ?
F43C C109 F45C 105.6(9) . . ?
F45C C109 C105 111.9(5) . . ?
F45C C109 F44C 108.0(6) . . ?
F16B C1B C67 111.1(5) . . ?
F17A C1B C67 113.1(4) . . ?
F17A C1B F18A 101.3(6) . . ?
F18A C1B C67 108.2(4) . . ?
F18B C1B C67 115.3(3) . . ?
F18B C1B F16B 105.7(5) . . ?
F18B C1B F17B 108.2(5) . . ?
F16A C1B C67 113.8(7) . . ?
F16A C1B F17A 116.5(8) . . ?
F16A C1B F18A 102.1(6) . . ?
F17B C1B C67 112.1(4) . . ?
F17B C1B F16B 103.6(6) . . ?
F1A C1B C67 114.1(6) . . ?
F1A C1B F1B 100.6(8) . . ?
F1B C1B C67 109.8(7) . . ?
F1C C1B C67 116.0(8) . . ?
F1C C1B F1A 111.5(8) . . ?
F1C C1B F1B 103.1(9) . . ?
F46B C111 C107 113.1(14) . . ?
F46B C111 F48B 107.1(15) . . ?
F46B C111 F47B 111.4(15) . . ?
F48B C111 C107 111.2(13) . . ?
F47B C111 C107 112.8(13) . . ?
F47B C111 F48B 100.6(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 N4 C12 N12 9.4(7) . . . . ?
P2 N4 C12 N11 -173.2(5) . . . . ?
P2 N3 C9 N9 -39.6(3) . . . . ?
P2 N3 C9 N10 138.83(17) . . . . ?
P1 N1 C3 N5 138.34(17) . . . . ?
P1 N1 C3 N6 -39.6(3) . . . . ?
P1 N2 C6 N8 40.7(6) . . . . ?
P1 N2 C6 N7 -142.3(4) . . . . ?
O1 P2 N4 C12 -76.8(6) . . . . ?
O1 P2 N3 C9 -134.60(16) . . . . ?
O1 P1 N1 C3 -112.37(18) . . . . ?
O1 P1 N2 C6 -102.5(4) . . . . ?
N1 P1 O1 P2 171.35(11) . . . . ?
N1 P1 N2 C6 14.2(5) . . . . ?
N4 P2 O1 P1 -55.42(14) . . . . ?
N4 P2 N3 C9 105.22(18) . . . . ?
N3 P2 O1 P1 177.13(12) . . . . ?
N3 P2 N4 C12 40.2(6) . . . . ?
N2 P1 O1 P2 -63.44(14) . . . . ?
N2 P1 N1 C3 128.34(18) . . . . ?
N5 C4 C5 N6 -25.9(3) . . . . ?
N11 C13 C14 N12 -28.0(2) . . . . ?
N8 C8 C7 N7 27.3(3) . . . . ?
N10 C11 C10 N9 -25.3(2) . . . . ?
C56 C55 C60 C59 0.9(2) . . . . ?
C56 C55 B1 C47 -34.9(2) . . . . ?
C56 C55 B1 C63 -151.13(16) . . . . ?
C56 C55 B1 C71 86.92(19) . . . . ?
C56 C57 C61 F9 -26.1(2) . . . . ?
C56 C57 C61 F8 -147.09(18) . . . . ?
C56 C57 C61 F7 93.6(2) . . . . ?
C76 C75 C74 C73 0.8(3) . . . . ?
C76 C75 C78 F24 -142.10(19) . . . . ?
C76 C75 C78 F22 -22.0(3) . . . . ?
C76 C75 C78 F23 98.6(2) . . . . ?
C76 C75 C78 F22A -103.5(7) . . . . ?
C76 C75 C78 F23A 19.0(8) . . . . ?
C76 C75 C78 F24A 139.3(8) . . . . ?
C76 C71 C72 C73 -2.3(3) . . . . ?
C76 C71 B1 C55 -94.68(19) . . . . ?
C76 C71 B1 C47 27.3(2) . . . . ?
C76 C71 B1 C63 142.50(17) . . . . ?
C55 C56 C57 C58 0.8(3) . . . . ?
C55 C56 C57 C61 -175.68(16) . . . . ?
C55 C60 C59 C58 0.1(3) . . . . ?
C55 C60 C59 C62 177.42(16) . . . . ?
C47 C48 C49 C50 -1.8(3) . . . . ?
C47 C48 C49 C53 176.14(18) . . . . ?
C75 C76 C71 C72 3.0(3) . . . . ?
C75 C76 C71 B1 -176.88(17) . . . . ?
C6 N8 C27 C28 61.1(2) . . . . ?
C6 N8 C27 C29 -63.7(2) . . . . ?
C6 N8 C27 C30 177.57(18) . . . . ?
C6 N8 C8 C7 -22.7(3) . . . . ?
C6 N7 C23 C24 44.8(3) . . . . ?
C6 N7 C23 C26 164.6(2) . . . . ?
C6 N7 C23 C25 -76.8(3) . . . . ?
C6 N7 C7 C8 -24.0(3) . . . . ?
C64 C65 C66 C67 -0.9(3) . . . . ?
C64 C65 C69 F13 -52.4(2) . . . . ?
C64 C65 C69 F15 -173.69(16) . . . . ?
C64 C65 C69 F14 66.6(2) . . . . ?
C64 C63 C68 C67 -2.1(3) . . . . ?
C64 C63 B1 C55 38.3(2) . . . . ?
C64 C63 B1 C47 -82.61(19) . . . . ?
C64 C63 B1 C71 157.59(16) . . . . ?
C65 C64 C63 C68 0.8(3) . . . . ?
C65 C64 C63 B1 174.78(16) . . . . ?
C65 C66 C67 C68 -0.4(3) . . . . ?
C65 C66 C67 C1B 177.92(19) . . . . ?
C60 C55 B1 C47 149.42(16) . . . . ?
C60 C55 B1 C63 33.2(2) . . . . ?
C60 C55 B1 C71 -88.79(19) . . . . ?
C60 C59 C58 C57 -0.7(3) . . . . ?
C60 C59 C62 F12 137.71(18) . . . . ?
C60 C59 C62 F11 17.4(3) . . . . ?
C60 C59 C62 F10 -103.5(2) . . . . ?
C48 C47 C52 C51 -1.3(3) . . . . ?
C48 C47 B1 C55 153.42(16) . . . . ?
C48 C47 B1 C63 -85.13(19) . . . . ?
C48 C47 B1 C71 34.5(2) . . . . ?
C48 C49 C50 C51 -0.1(3) . . . . ?
C48 C49 C53 F3 148.77(18) . . . . ?
C48 C49 C53 F1 28.2(3) . . . . ?
C48 C49 C53 F2 -92.6(2) . . . . ?
C95 C100 C99 C98 -2.2(3) . . . . ?
C95 C100 C99 C102 177.23(17) . . . . ?
C95 C96 C97 C98 -1.6(3) . . . . ?
C95 C96 C97 C101 179.5(2) . . . . ?
C95 C96 C97 C70 -168.5(5) . . . . ?
C63 C64 C65 C66 0.7(3) . . . . ?
C63 C64 C65 C69 -179.51(16) . . . . ?
C63 C68 C67 C66 2.0(3) . . . . ?
C63 C68 C67 C1B -176.3(2) . . . . ?
C79 C84 C83 C82 -0.4(3) . . . . ?
C79 C84 C83 C86 -179.72(17) . . . . ?
C79 C80 C81 C82 1.0(3) . . . . ?
C79 C80 C81 C85 -179.45(19) . . . . ?
C12 N12 C43 C44 129.3(2) . . . . ?
C12 N12 C43 C46 8.4(3) . . . . ?
C12 N12 C43 C45 -112.4(2) . . . . ?
C12 N12 C14 C13 21.3(2) . . . . ?
C12 N11 C39 C41 -64.3(2) . . . . ?
C12 N11 C39 C42 59.6(2) . . . . ?
C12 N11 C39 C40 179.12(18) . . . . ?
C12 N11 C13 C14 27.1(2) . . . . ?
C71 C76 C75 C74 -2.4(3) . . . . ?
C71 C76 C75 C78 173.57(17) . . . . ?
C100 C95 C96 C97 -0.4(3) . . . . ?
C100 C95 B2 C79 -86.3(2) . . . . ?
C100 C95 B2 C103 39.4(2) . . . . ?
C100 C95 B2 C87 154.43(17) . . . . ?
C100 C99 C98 C97 0.1(3) . . . . ?
C100 C99 C102 F40 115.4(2) . . . . ?
C100 C99 C102 F41 -126.85(19) . . . . ?
C100 C99 C102 F42 -5.5(3) . . . . ?
C3 N5 C15 C18 53.5(3) . . . . ?
C3 N5 C15 C17 -69.0(3) . . . . ?
C3 N5 C15 C16 170.8(2) . . . . ?
C3 N5 C4 C5 17.1(3) . . . . ?
C3 N6 C19 C22 40.3(3) . . . . ?
C3 N6 C19 C20 159.60(19) . . . . ?
C3 N6 C19 C21 -79.5(3) . . . . ?
C3 N6 C5 C4 26.5(3) . . . . ?
C72 C71 B1 C55 85.4(2) . . . . ?
C72 C71 B1 C47 -152.57(16) . . . . ?
C72 C71 B1 C63 -37.4(2) . . . . ?
C72 C73 C74 C75 0.0(3) . . . . ?
C72 C73 C77 F20 -123.20(19) . . . . ?
C72 C73 C77 F21 118.4(2) . . . . ?
C72 C73 C77 F19 -1.5(3) . . . . ?
C82 C83 C86 F29 153.12(19) . . . . ?
C82 C83 C86 F30 34.6(3) . . . . ?
C82 C83 C86 F28 -83.9(2) . . . . ?
C82 C81 C85 F26 -39.5(3) . . . . ?
C82 C81 C85 F25 -159.9(2) . . . . ?
C82 C81 C85 F27 79.8(2) . . . . ?
C84 C79 C80 C81 -0.8(3) . . . . ?
C84 C79 B2 C95 -62.9(2) . . . . ?
C84 C79 B2 C103 172.24(16) . . . . ?
C84 C79 B2 C87 56.4(2) . . . . ?
C84 C83 C86 F29 -27.6(3) . . . . ?
C84 C83 C86 F30 -146.12(18) . . . . ?
C84 C83 C86 F28 95.4(2) . . . . ?
C9 N9 C31 C32 44.7(3) . . . . ?
C9 N9 C31 C33 -75.6(2) . . . . ?
C9 N9 C31 C34 163.74(18) . . . . ?
C9 N9 C10 C11 28.6(2) . . . . ?
C9 N10 C35 C36 -64.2(3) . . . . ?
C9 N10 C35 C37 58.1(3) . . . . ?
C9 N10 C35 C38 176.9(2) . . . . ?
C9 N10 C11 C10 13.2(2) . . . . ?
C59 C58 C57 C56 0.3(3) . . . . ?
C59 C58 C57 C61 176.80(16) . . . . ?
C80 C79 C84 C83 0.5(3) . . . . ?
C80 C79 B2 C95 114.19(19) . . . . ?
C80 C79 B2 C103 -10.7(3) . . . . ?
C80 C79 B2 C87 -126.48(19) . . . . ?
C80 C81 C85 F26 140.9(2) . . . . ?
C80 C81 C85 F25 20.5(3) . . . . ?
C80 C81 C85 F27 -99.8(2) . . . . ?
C2 P2 O1 P1 63.28(14) . . . . ?
C2 P2 N4 C12 169.6(6) . . . . ?
C2 P2 N3 C9 -25.14(19) . . . . ?
C103 C108 C107 C106 0.5(3) . . . . ?
C103 C108 C107 C110 -178.3(6) . . . . ?
C103 C108 C107 C111 179.0(10) . . . . ?
C103 C104 C105 C106 1.4(3) . . . . ?
C103 C104 C105 C109 -179.5(2) . . . . ?
C58 C59 C62 F12 -44.9(2) . . . . ?
C58 C59 C62 F11 -165.21(17) . . . . ?
C58 C59 C62 F10 73.9(2) . . . . ?
C58 C57 C61 F9 157.38(17) . . . . ?
C58 C57 C61 F8 36.4(2) . . . . ?
C58 C57 C61 F7 -82.8(2) . . . . ?
C52 C47 C48 C49 2.4(3) . . . . ?
C52 C47 B1 C55 -32.7(2) . . . . ?
C52 C47 B1 C63 88.79(19) . . . . ?
C52 C47 B1 C71 -151.58(16) . . . . ?
C52 C51 C50 C49 1.2(3) . . . . ?
C52 C51 C54 F4 -34.0(2) . . . . ?
C52 C51 C54 F6 -153.90(17) . . . . ?
C52 C51 C54 F5 85.6(2) . . . . ?
C66 C65 C69 F13 127.33(18) . . . . ?
C66 C65 C69 F15 6.1(2) . . . . ?
C66 C65 C69 F14 -113.64(19) . . . . ?
C66 C67 C1B F16B 38.3(5) . . . . ?
C66 C67 C1B F17A -123.8(7) . . . . ?
C66 C67 C1B F18A 124.8(4) . . . . ?
C66 C67 C1B F18B 158.6(5) . . . . ?
C66 C67 C1B F16A 12.1(6) . . . . ?
C66 C67 C1B F17B -77.1(5) . . . . ?
C66 C67 C1B F1A -165.6(8) . . . . ?
C66 C67 C1B F1B -53.6(6) . . . . ?
C66 C67 C1B F1C 62.7(7) . . . . ?
C68 C63 B1 C55 -148.08(16) . . . . ?
C68 C63 B1 C47 91.01(19) . . . . ?
C68 C63 B1 C71 -28.8(2) . . . . ?
C68 C67 C1B F16B -143.4(4) . . . . ?
C68 C67 C1B F17A 54.5(8) . . . . ?
C68 C67 C1B F18A -56.9(5) . . . . ?
C68 C67 C1B F18B -23.1(6) . . . . ?
C68 C67 C1B F16A -169.6(6) . . . . ?
C68 C67 C1B F17B 101.2(5) . . . . ?
C68 C67 C1B F1A 12.7(8) . . . . ?
C68 C67 C1B F1B 124.7(6) . . . . ?
C68 C67 C1B F1C -119.0(6) . . . . ?
C74 C75 C78 F24 33.9(3) . . . . ?
C74 C75 C78 F22 154.0(2) . . . . ?
C74 C75 C78 F23 -85.4(2) . . . . ?
C74 C75 C78 F22A 72.5(7) . . . . ?
C74 C75 C78 F23A -165.0(8) . . . . ?
C74 C75 C78 F24A -44.7(8) . . . . ?
C74 C73 C72 C71 0.9(3) . . . . ?
C74 C73 C77 F20 61.5(2) . . . . ?
C74 C73 C77 F21 -56.8(2) . . . . ?
C74 C73 C77 F19 -176.78(18) . . . . ?
C50 C51 C52 C47 -0.5(3) . . . . ?
C50 C51 C54 F4 149.29(17) . . . . ?
C50 C51 C54 F6 29.4(2) . . . . ?
C50 C51 C54 F5 -91.1(2) . . . . ?
C50 C49 C53 F3 -33.3(3) . . . . ?
C50 C49 C53 F1 -153.8(2) . . . . ?
C50 C49 C53 F2 85.3(2) . . . . ?
C1 P1 O1 P2 55.05(14) . . . . ?
C1 P1 N1 C3 -2.5(2) . . . . ?
C1 P1 N2 C6 145.0(4) . . . . ?
C87 C88 C89 C90 1.0(3) . . . . ?
C87 C88 C89 C93 177.61(19) . . . . ?
C87 C92 C91 C90 0.9(3) . . . . ?
C87 C92 C91 C94 -177.1(2) . . . . ?
C96 C95 C100 C99 2.3(3) . . . . ?
C96 C95 B2 C79 90.23(19) . . . . ?
C96 C95 B2 C103 -144.14(17) . . . . ?
C96 C95 B2 C87 -29.1(2) . . . . ?
C96 C97 C98 C99 1.7(3) . . . . ?
C96 C97 C101 F37A 91.2(3) . . . . ?
C96 C97 C101 F38A -29.5(4) . . . . ?
C96 C97 C101 F39A -149.5(2) . . . . ?
C96 C97 C70 F38B 24.9(12) . . . . ?
C96 C97 C70 F39B -100.7(10) . . . . ?
C96 C97 C70 F37B 146.8(9) . . . . ?
C83 C82 C81 C80 -0.8(3) . . . . ?
C83 C82 C81 C85 179.57(19) . . . . ?
C39 N11 C12 N4 12.1(3) . . . . ?
C39 N11 C12 N12 -170.00(17) . . . . ?
C39 N11 C13 C14 -175.55(18) . . . . ?
C69 C65 C66 C67 179.31(18) . . . . ?
C57 C56 C55 C60 -1.3(2) . . . . ?
C57 C56 C55 B1 -177.29(16) . . . . ?
C88 C87 C92 C91 -0.6(3) . . . . ?
C88 C87 B2 C95 139.64(19) . . . . ?
C88 C87 B2 C79 22.9(3) . . . . ?
C88 C87 B2 C103 -99.5(2) . . . . ?
C88 C89 C90 C91 -0.6(3) . . . . ?
C88 C89 C93 F32 32.2(3) . . . . ?
C88 C89 C93 F31 -87.7(3) . . . . ?
C88 C89 C93 F33 152.4(2) . . . . ?
C92 C87 C88 C89 -0.4(3) . . . . ?
C92 C87 B2 C95 -45.2(2) . . . . ?
C92 C87 B2 C79 -161.97(17) . . . . ?
C92 C87 B2 C103 75.7(2) . . . . ?
C92 C91 C90 C89 -0.3(3) . . . . ?
C92 C91 C94 F36 -53.0(3) . . . . ?
C92 C91 C94 F34 -173.8(2) . . . . ?
C92 C91 C94 F35 65.4(3) . . . . ?
C108 C103 C104 C105 -2.4(3) . . . . ?
C108 C103 B2 C95 23.4(2) . . . . ?
C108 C103 B2 C79 144.57(18) . . . . ?
C108 C103 B2 C87 -95.7(2) . . . . ?
C108 C107 C106 C105 -1.6(3) . . . . ?
C108 C107 C110 F46A 16.5(11) . . . . ?
C108 C107 C110 F47A 133.1(7) . . . . ?
C108 C107 C110 F48A -109.5(8) . . . . ?
C108 C107 C111 F46B 69.4(19) . . . . ?
C108 C107 C111 F48B -51.0(17) . . . . ?
C108 C107 C111 F47B -163.1(11) . . . . ?
C78 C75 C74 C73 -175.19(17) . . . . ?
C104 C103 C108 C107 1.5(3) . . . . ?
C104 C103 B2 C95 -164.91(17) . . . . ?
C104 C103 B2 C79 -43.7(2) . . . . ?
C104 C103 B2 C87 76.0(2) . . . . ?
C104 C105 C109 F45A 159.9(5) . . . . ?
C104 C105 C109 F43A -77.8(7) . . . . ?
C104 C105 C109 F44A 49.4(7) . . . . ?
C104 C105 C109 F44B -1.9(8) . . . . ?
C104 C105 C109 F45B 130.1(7) . . . . ?
C104 C105 C109 F43B -111.9(5) . . . . ?
C104 C105 C109 F44C -36.3(8) . . . . ?
C104 C105 C109 F43C -156.8(12) . . . . ?
C104 C105 C109 F45C 84.5(8) . . . . ?
C77 C73 C72 C71 -174.27(17) . . . . ?
C77 C73 C74 C75 175.20(17) . . . . ?
C27 N8 C6 N2 -24.6(3) . . . . ?
C27 N8 C6 N7 158.09(18) . . . . ?
C27 N8 C8 C7 -176.4(2) . . . . ?
C107 C106 C105 C104 0.7(3) . . . . ?
C107 C106 C105 C109 -178.5(2) . . . . ?
C81 C82 C83 C84 0.6(3) . . . . ?
C81 C82 C83 C86 179.87(17) . . . . ?
C43 N12 C12 N4 -4.7(4) . . . . ?
C43 N12 C12 N11 177.6(2) . . . . ?
C43 N12 C14 C13 -160.62(19) . . . . ?
C106 C107 C110 F46A -162.3(7) . . . . ?
C106 C107 C110 F47A -45.8(10) . . . . ?
C106 C107 C110 F48A 71.7(10) . . . . ?
C106 C107 C111 F46B -112.1(15) . . . . ?
C106 C107 C111 F48B 127.5(12) . . . . ?
C106 C107 C111 F47B 15(2) . . . . ?
C106 C105 C109 F45A -20.9(6) . . . . ?
C106 C105 C109 F43A 101.4(7) . . . . ?
C106 C105 C109 F44A -131.5(6) . . . . ?
C106 C105 C109 F44B 177.2(7) . . . . ?
C106 C105 C109 F45B -50.7(7) . . . . ?
C106 C105 C109 F43B 67.3(6) . . . . ?
C106 C105 C109 F44C 142.8(7) . . . . ?
C106 C105 C109 F43C 22.4(12) . . . . ?
C106 C105 C109 F45C -96.3(8) . . . . ?
C98 C99 C102 F40 -65.1(2) . . . . ?
C98 C99 C102 F41 52.6(2) . . . . ?
C98 C99 C102 F42 173.99(18) . . . . ?
C98 C97 C101 F37A -87.7(3) . . . . ?
C98 C97 C101 F38A 151.6(3) . . . . ?
C98 C97 C101 F39A 31.6(4) . . . . ?
C98 C97 C70 F38B -140.3(9) . . . . ?
C98 C97 C70 F39B 94.1(11) . . . . ?
C98 C97 C70 F37B -18.4(13) . . . . ?
C53 C49 C50 C51 -178.01(17) . . . . ?
C15 N5 C3 N1 3.2(3) . . . . ?
C15 N5 C3 N6 -178.57(18) . . . . ?
C15 N5 C4 C5 -165.1(2) . . . . ?
C102 C99 C98 C97 -179.35(18) . . . . ?
C62 C59 C58 C57 -178.11(16) . . . . ?
C90 C91 C94 F36 129.0(2) . . . . ?
C90 C91 C94 F34 8.2(3) . . . . ?
C90 C91 C94 F35 -112.6(3) . . . . ?
C90 C89 C93 F32 -151.1(2) . . . . ?
C90 C89 C93 F31 88.9(3) . . . . ?
C90 C89 C93 F33 -31.0(3) . . . . ?
C54 C51 C52 C47 -177.12(17) . . . . ?
C54 C51 C50 C49 177.83(17) . . . . ?
C19 N6 C3 N1 -64.0(3) . . . . ?
C19 N6 C3 N5 117.8(2) . . . . ?
C19 N6 C5 C4 -111.5(2) . . . . ?
C31 N9 C9 N3 -76.0(3) . . . . ?
C31 N9 C9 N10 105.4(2) . . . . ?
C31 N9 C10 C11 -100.1(2) . . . . ?
C35 N10 C9 N3 6.6(3) . . . . ?
C35 N10 C9 N9 -174.76(17) . . . . ?
C35 N10 C11 C10 -167.17(19) . . . . ?
C23 N7 C6 N2 -15.2(3) . . . . ?
C23 N7 C6 N8 162.3(2) . . . . ?
C23 N7 C7 C8 180.0(2) . . . . ?
C13 N11 C12 N4 167.44(18) . . . . ?
C13 N11 C12 N12 -14.7(2) . . . . ?
C13 N11 C39 C41 142.66(19) . . . . ?
C13 N11 C39 C42 -93.4(2) . . . . ?
C13 N11 C39 C40 26.1(3) . . . . ?
B1 C55 C60 C59 176.82(16) . . . . ?
B1 C47 C48 C49 176.77(17) . . . . ?
B1 C47 C52 C51 -175.54(16) . . . . ?
B1 C63 C68 C67 -176.12(18) . . . . ?
B1 C71 C72 C73 177.62(17) . . . . ?
C11 N10 C9 N3 -173.73(19) . . . . ?
C11 N10 C9 N9 4.9(2) . . . . ?
C11 N10 C35 C36 116.2(2) . . . . ?
C11 N10 C35 C37 -121.5(2) . . . . ?
C11 N10 C35 C38 -2.7(3) . . . . ?
C101 C97 C98 C99 -179.4(2) . . . . ?
B2 C95 C100 C99 178.98(16) . . . . ?
B2 C95 C96 C97 -177.15(17) . . . . ?
B2 C79 C84 C83 177.86(17) . . . . ?
B2 C79 C80 C81 -177.92(18) . . . . ?
B2 C103 C108 C107 173.64(18) . . . . ?
B2 C103 C104 C105 -174.65(18) . . . . ?
B2 C87 C88 C89 174.89(18) . . . . ?
B2 C87 C92 C91 -176.10(19) . . . . ?
C10 N9 C9 N3 157.3(2) . . . . ?
C10 N9 C9 N10 -21.3(2) . . . . ?
C10 N9 C31 C32 165.8(2) . . . . ?
C10 N9 C31 C33 45.5(3) . . . . ?
C10 N9 C31 C34 -75.2(2) . . . . ?
C14 N12 C12 N4 172.9(2) . . . . ?
C14 N12 C12 N11 -4.8(2) . . . . ?
C14 N12 C43 C44 -48.1(2) . . . . ?
C14 N12 C43 C46 -169.0(2) . . . . ?
C14 N12 C43 C45 70.2(2) . . . . ?
C4 N5 C3 N1 -179.10(19) . . . . ?
C4 N5 C3 N6 -0.9(2) . . . . ?
C4 N5 C15 C18 -124.0(2) . . . . ?
C4 N5 C15 C17 113.6(2) . . . . ?
C4 N5 C15 C16 -6.7(3) . . . . ?
C93 C89 C90 C91 -177.3(2) . . . . ?
C8 N8 C6 N2 -174.3(2) . . . . ?
C8 N8 C6 N7 8.4(2) . . . . ?
C8 N8 C27 C28 -151.3(2) . . . . ?
C8 N8 C27 C29 84.0(2) . . . . ?
C8 N8 C27 C30 -34.8(2) . . . . ?
C94 C91 C90 C89 177.7(2) . . . . ?
C5 N6 C3 N1 161.8(2) . . . . ?
C5 N6 C3 N5 -16.4(2) . . . . ?
C5 N6 C19 C22 170.15(19) . . . . ?
C5 N6 C19 C20 -70.5(2) . . . . ?
C5 N6 C19 C21 50.4(3) . . . . ?
C110 C107 C106 C105 177.2(6) . . . . ?
C7 N7 C6 N2 -167.1(2) . . . . ?
C7 N7 C6 N8 10.4(2) . . . . ?
C7 N7 C23 C24 -165.0(3) . . . . ?
C7 N7 C23 C26 -45.2(3) . . . . ?
C7 N7 C23 C25 73.4(3) . . . . ?
C70 C97 C98 C99 165.2(6) . . . . ?
C111 C107 C106 C105 180.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.805
_oxdiff_exptl_absorpt_empirical_full_min 0.627
_vrf_PLAT910_pl210324_ap_abs     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: The missing reflections are hidden behind the beamstop.
;
####################################################################### 
# 
# 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_pca21
_database_code_depnum_ccdc_archive 'CCDC 2244195'
loop_
_audit_author_name
_audit_author_address
'Loewe P.'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2022-06-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H75 N6 P'
_chemical_formula_sum            'C55 H75 N6 P'
_chemical_formula_weight         851.18
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   27.9781(6)
_cell_length_b                   12.6688(3)
_cell_length_c                   28.6912(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10169.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.605
_cell_measurement_theta_min      2.282
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1497 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.8418.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            92278
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.695
_diffrn_reflns_theta_min         1.456
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                17442
_reflns_number_total             19296
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         19296
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.085
_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)+(0.0840P)²+8.5056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1679
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62(13)
 0.38(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C107-C103 \\sim C17A-C103
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N7 \\sim N7A \\sim C56: within 1.9A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.9A
C107 \\sim C17A \\sim C103: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
5. Others
 Sof(P2A)=Sof(N7A)=Sof(N10A)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=1-FVAR(1)
 Sof(P2)=Sof(N7)=Sof(N10)=Sof(C110)=Sof(H11D)=Sof(H11E)=Sof(H11F)=FVAR(1)
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(2)
 Sof(C107)=Sof(H107)=Sof(C108)=Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C109)=
 Sof(H10J)=Sof(H10K)=Sof(H10L)=FVAR(2)
 Sof(H77A)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=
 Sof(H79C)=1-FVAR(3)
 Sof(H77)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C79A)=Sof(H79D)=
 Sof(H79E)=Sof(H79F)=FVAR(3)
 Sof(H37A)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(4)
 Sof(H37)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C17A(H17A), C65(H65), C68(H68), C77(H77), C77(H77A), C80(H80), C92(H92),
 C95(H95), C104(H104), C107(H107), C10(H10), C13(H13), C22(H22), C25(H25),
 C37(H37), C37(H37A), C40(H40), C49(H49), C52(H52)
6.b Aromatic/amide H refined with riding coordinates:
 C57(H57), C58(H58), C61(H61), C62(H62), C63(H63), C73(H73), C74(H74),
 C75(H75), C84(H84), C85(H85), C88(H88), C89(H89), C90(H90), C100(H100),
 C101(H101), C102(H102), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18),
 C19(H19), C20(H20), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C45(H45),
  C46(H46), C47(H47)
6.c Idealised Me refined as rotating group:
 C11A(H11A,H11B,H11C), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C),
 C78(H78A,H78B,H78C), C78A(H78D,H78E,H78F), C79(H79A,H79B,H79C), C79A(H79D,H79E,
 H79F), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C93(H93A,H93B,H93C), C94(H94A,
 H94B,H94C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C105(H10A,H10B,H10C),
 C106(H10D,H10E,H10F), C108(H10G,H10H,H10I), C109(H10J,H10K,H10L), C110(H11D,
 H11E,H11F), C11(H11G,H11H,H11I), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C39A(H39D,H39E,H39F), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.49993(6) 0.10762(12) 0.26346(5) 0.0209(5) Uani 0.719(4) 1 d . . P A 1
P2A P 0.49395(14) -0.0259(3) 0.25231(12) 0.0198(12) Uani 0.281(4) 1 d . . P A 2
N7 N 0.5158(3) 0.0017(6) 0.2967(3) 0.0178(16) Uani 0.719(4) 1 d . U P A 1
N7A N 0.5216(10) 0.0388(17) 0.2953(10) 0.027(4) Uani 0.281(4) 1 d . U P A 2
N8 N 0.53913(13) -0.0977(3) 0.35975(11) 0.0202(7) Uani 1 1 d . . . . .
N9 N 0.57101(14) 0.0598(3) 0.35861(12) 0.0263(8) Uani 1 1 d . . . . .
N10 N 0.4669(3) 0.0396(6) 0.2231(3) 0.0196(17) Uani 0.719(4) 1 d . . P A 1
N10A N 0.4605(9) 0.0741(17) 0.2334(7) 0.019(4) Uani 0.281(4) 1 d . . P A 2
N11 N 0.42358(13) 0.0193(3) 0.15587(11) 0.0207(7) Uani 1 1 d . . . . .
N12 N 0.41429(15) 0.1765(3) 0.18666(12) 0.0259(8) Uani 1 1 d . . . . .
C11A C 0.5445(7) -0.0185(18) 0.2096(6) 0.044(5) Uani 0.281(4) 1 d . . P A 2
H11A H 0.541702 0.046382 0.191171 0.065 Uiso 0.281(4) 1 calc R U P A 2
H11B H 0.543311 -0.079769 0.188739 0.065 Uiso 0.281(4) 1 calc R U P A 2
H11C H 0.574979 -0.018279 0.226426 0.065 Uiso 0.281(4) 1 calc R U P A 2
C17A C 0.4669(8) 0.368(2) 0.1827(7) 0.039(4) Uani 0.421(17) 1 d D U P B 2
H17A H 0.480293 0.298385 0.172506 0.046 Uiso 0.421(17) 1 calc R U P B 2
C18A C 0.4448(8) 0.4213(16) 0.1406(6) 0.075(7) Uani 0.421(17) 1 d . . P B 2
H18A H 0.427467 0.484602 0.150610 0.112 Uiso 0.421(17) 1 calc R U P B 2
H18B H 0.422618 0.372578 0.125271 0.112 Uiso 0.421(17) 1 calc R U P B 2
H18C H 0.470096 0.441427 0.118677 0.112 Uiso 0.421(17) 1 calc R U P B 2
C19A C 0.5071(7) 0.4333(14) 0.2019(7) 0.064(7) Uani 0.421(17) 1 d . . P B 2
H19A H 0.518296 0.402357 0.231257 0.096 Uiso 0.421(17) 1 calc R U P B 2
H19B H 0.495791 0.505359 0.207572 0.096 Uiso 0.421(17) 1 calc R U P B 2
H19C H 0.533456 0.434837 0.179421 0.096 Uiso 0.421(17) 1 calc R U P B 2
C56 C 0.53989(16) -0.0043(3) 0.33360(14) 0.0201(9) Uani 1 1 d . U . . .
C57 C 0.57024(16) -0.0899(4) 0.39778(14) 0.0233(9) Uani 1 1 d . . . . .
H57 H 0.576438 -0.143640 0.420068 0.028 Uiso 1 1 calc R U . . .
C58 C 0.58944(17) 0.0051(4) 0.39725(16) 0.0291(10) Uani 1 1 d . . . . .
H58 H 0.611824 0.031909 0.419151 0.035 Uiso 1 1 calc R U . . .
C59 C 0.51035(15) -0.1891(3) 0.35183(14) 0.0202(9) Uani 1 1 d . . . . .
C60 C 0.52387(18) -0.2631(4) 0.31816(16) 0.0293(10) Uani 1 1 d . . . . .
C61 C 0.4974(2) -0.3555(4) 0.31571(19) 0.0407(13) Uani 1 1 d . . . . .
H61 H 0.506115 -0.407784 0.293552 0.049 Uiso 1 1 calc R U . . .
C62 C 0.4589(2) -0.3735(4) 0.34453(19) 0.0434(14) Uani 1 1 d . . . . .
H62 H 0.441433 -0.437647 0.342135 0.052 Uiso 1 1 calc R U . . .
C63 C 0.4458(2) -0.2996(5) 0.37635(18) 0.0408(13) Uani 1 1 d . . . . .
H63 H 0.419045 -0.312642 0.395848 0.049 Uiso 1 1 calc R U . . .
C64 C 0.47065(17) -0.2058(4) 0.38105(15) 0.0283(10) Uani 1 1 d . . . . .
C65 C 0.5660(2) -0.2431(5) 0.28636(19) 0.0427(13) Uani 1 1 d . . . . .
H65 H 0.581626 -0.176336 0.296991 0.051 Uiso 1 1 calc R U . . .
C66 C 0.6032(3) -0.3272(7) 0.2866(4) 0.094(3) Uani 1 1 d . . . . .
H66A H 0.588704 -0.394741 0.277795 0.141 Uiso 1 1 calc R U . . .
H66B H 0.616938 -0.333136 0.317959 0.141 Uiso 1 1 calc R U . . .
H66C H 0.628470 -0.309191 0.264360 0.141 Uiso 1 1 calc R U . . .
C67 C 0.5469(3) -0.2236(8) 0.2357(2) 0.081(3) Uani 1 1 d . . . . .
H67A H 0.523939 -0.165071 0.236002 0.122 Uiso 1 1 calc R U . . .
H67B H 0.531054 -0.287543 0.224231 0.122 Uiso 1 1 calc R U . . .
H67C H 0.573652 -0.205821 0.215090 0.122 Uiso 1 1 calc R U . . .
C68 C 0.45496(19) -0.1206(5) 0.41469(17) 0.0369(12) Uani 1 1 d . . . . .
H68 H 0.484375 -0.084986 0.426713 0.044 Uiso 1 1 calc R U . . .
C69 C 0.4249(2) -0.0367(5) 0.3887(2) 0.0507(16) Uani 1 1 d . . . . .
H69A H 0.396761 -0.070338 0.374891 0.076 Uiso 1 1 calc R U . . .
H69B H 0.444293 -0.004445 0.364109 0.076 Uiso 1 1 calc R U . . .
H69C H 0.414671 0.017868 0.410796 0.076 Uiso 1 1 calc R U . . .
C70 C 0.4271(2) -0.1631(6) 0.45695(19) 0.0485(15) Uani 1 1 d . . . . .
H70A H 0.446274 -0.216852 0.472898 0.073 Uiso 1 1 calc R U . . .
H70B H 0.396984 -0.194575 0.446361 0.073 Uiso 1 1 calc R U . . .
H70C H 0.420261 -0.105071 0.478517 0.073 Uiso 1 1 calc R U . . .
C71 C 0.58896(17) 0.1591(4) 0.34150(14) 0.0246(9) Uani 1 1 d . . . . .
C72 C 0.63320(18) 0.1601(4) 0.31927(16) 0.0335(11) Uani 1 1 d . . . . .
C73 C 0.6480(2) 0.2572(5) 0.30054(18) 0.0482(16) Uani 1 1 d . . . . .
H73 H 0.678030 0.261688 0.285168 0.058 Uiso 1 1 calc R U . . .
C74 C 0.6200(3) 0.3452(5) 0.3041(2) 0.0543(18) Uani 1 1 d . . . . .
H74 H 0.630212 0.409311 0.290043 0.065 Uiso 1 1 calc R U . . .
C75 C 0.5773(2) 0.3420(5) 0.3277(2) 0.0480(16) Uani 1 1 d . . . . .
H75 H 0.558969 0.404682 0.330959 0.058 Uiso 1 1 calc R U . . .
C76 C 0.56050(19) 0.2477(4) 0.34685(17) 0.0340(11) Uani 1 1 d . . . . .
C77 C 0.6634(2) 0.0611(6) 0.31523(19) 0.0455(14) Uani 1 1 d . . . . .
H77 H 0.642340 -0.000602 0.322326 0.055 Uiso 0.50(2) 1 calc R U P C 1
H77A H 0.654162 0.014401 0.341839 0.055 Uiso 0.50(2) 1 calc R U P C 2
C78 C 0.6556(6) -0.0026(11) 0.2709(5) 0.044(4) Uani 0.50(2) 1 d . . P C 2
H78A H 0.664161 0.040451 0.243757 0.066 Uiso 0.50(2) 1 calc R U P C 2
H78B H 0.621971 -0.023467 0.268695 0.066 Uiso 0.50(2) 1 calc R U P C 2
H78C H 0.675759 -0.065914 0.271640 0.066 Uiso 0.50(2) 1 calc R U P C 2
C78A C 0.6818(9) 0.048(3) 0.2670(6) 0.101(9) Uani 0.50(2) 1 d . . P C 1
H78D H 0.708397 0.096393 0.261690 0.151 Uiso 0.50(2) 1 calc R U P C 1
H78E H 0.656149 0.062482 0.244628 0.151 Uiso 0.50(2) 1 calc R U P C 1
H78F H 0.692903 -0.025182 0.262747 0.151 Uiso 0.50(2) 1 calc R U P C 1
C79 C 0.7190(6) 0.0800(17) 0.3194(7) 0.077(7) Uani 0.50(2) 1 d . . P C 2
H79A H 0.725140 0.135415 0.342419 0.115 Uiso 0.50(2) 1 calc R U P C 2
H79B H 0.731644 0.101901 0.289015 0.115 Uiso 0.50(2) 1 calc R U P C 2
H79C H 0.734605 0.014496 0.329182 0.115 Uiso 0.50(2) 1 calc R U P C 2
C79A C 0.7025(5) 0.0617(10) 0.3499(5) 0.048(4) Uani 0.50(2) 1 d . . P C 1
H79D H 0.689096 0.053971 0.381241 0.072 Uiso 0.50(2) 1 calc R U P C 1
H79E H 0.720026 0.128505 0.347799 0.072 Uiso 0.50(2) 1 calc R U P C 1
H79F H 0.724349 0.002914 0.343544 0.072 Uiso 0.50(2) 1 calc R U P C 1
C80 C 0.5148(2) 0.2418(5) 0.3748(2) 0.0462(14) Uani 1 1 d . . . . .
H80 H 0.502317 0.168245 0.371583 0.055 Uiso 1 1 calc R U . . .
C81 C 0.5248(3) 0.2596(8) 0.4260(2) 0.069(2) Uani 1 1 d . . . . .
H81A H 0.534356 0.333142 0.430965 0.104 Uiso 1 1 calc R U . . .
H81B H 0.550608 0.212591 0.436119 0.104 Uiso 1 1 calc R U . . .
H81C H 0.495872 0.244531 0.444078 0.104 Uiso 1 1 calc R U . . .
C82 C 0.4760(3) 0.3154(9) 0.3580(2) 0.095(4) Uani 1 1 d . . . . .
H82A H 0.477906 0.322542 0.324081 0.143 Uiso 1 1 calc R U . . .
H82B H 0.480068 0.384793 0.372569 0.143 Uiso 1 1 calc R U . . .
H82C H 0.444660 0.286514 0.366590 0.143 Uiso 1 1 calc R U . . .
C83 C 0.43726(15) 0.0805(3) 0.19402(14) 0.0185(8) Uani 1 1 d . . . . .
C84 C 0.39302(19) 0.0776(4) 0.12708(15) 0.0298(11) Uani 1 1 d . . . . .
H84 H 0.379233 0.053500 0.098766 0.036 Uiso 1 1 calc R U . . .
C85 C 0.38650(19) 0.1724(4) 0.14590(15) 0.0309(11) Uani 1 1 d . . . . .
H85 H 0.366734 0.227063 0.134019 0.037 Uiso 1 1 calc R U . . .
C86 C 0.43873(17) -0.0861(3) 0.14627(14) 0.0232(9) Uani 1 1 d . . . . .
C87 C 0.41952(18) -0.1684(4) 0.17308(16) 0.0282(10) Uani 1 1 d . . . . .
C88 C 0.4331(2) -0.2713(4) 0.1606(2) 0.0448(14) Uani 1 1 d . . . . .
H88 H 0.420602 -0.329640 0.177441 0.054 Uiso 1 1 calc R U . . .
C89 C 0.4644(3) -0.2886(4) 0.1243(2) 0.0513(16) Uani 1 1 d . . . . .
H89 H 0.472712 -0.358922 0.116070 0.062 Uiso 1 1 calc R U . . .
C90 C 0.4834(2) -0.2067(4) 0.1000(2) 0.0414(13) Uani 1 1 d . . . . .
H90 H 0.505480 -0.220814 0.075624 0.050 Uiso 1 1 calc R U . . .
C91 C 0.47141(18) -0.1024(4) 0.11001(16) 0.0293(10) Uani 1 1 d . . . . .
C92 C 0.3851(2) -0.1464(4) 0.21234(16) 0.0327(11) Uani 1 1 d . . . . .
H92 H 0.393827 -0.076515 0.226081 0.039 Uiso 1 1 calc R U . . .
C93 C 0.3881(3) -0.2288(5) 0.2514(2) 0.0563(17) Uani 1 1 d . . . . .
H93A H 0.421547 -0.237332 0.260953 0.084 Uiso 1 1 calc R U . . .
H93B H 0.375765 -0.296474 0.240070 0.084 Uiso 1 1 calc R U . . .
H93C H 0.369091 -0.205245 0.278097 0.084 Uiso 1 1 calc R U . . .
C94 C 0.3348(2) -0.1367(6) 0.1928(2) 0.0516(16) Uani 1 1 d . . . . .
H94A H 0.325334 -0.203804 0.178522 0.077 Uiso 1 1 calc R U . . .
H94B H 0.334037 -0.080753 0.169196 0.077 Uiso 1 1 calc R U . . .
H94C H 0.312538 -0.119199 0.218017 0.077 Uiso 1 1 calc R U . . .
C95 C 0.49469(19) -0.0130(4) 0.08293(17) 0.0313(11) Uani 1 1 d . . . . .
H95 H 0.483088 0.055465 0.096090 0.038 Uiso 1 1 calc R U . . .
C96 C 0.4808(2) -0.0174(5) 0.03160(19) 0.0460(14) Uani 1 1 d . . . . .
H96A H 0.491835 -0.084149 0.018100 0.069 Uiso 1 1 calc R U . . .
H96B H 0.495686 0.041689 0.015003 0.069 Uiso 1 1 calc R U . . .
H96C H 0.445976 -0.012565 0.028695 0.069 Uiso 1 1 calc R U . . .
C97 C 0.5495(2) -0.0174(5) 0.0886(3) 0.0557(17) Uani 1 1 d . . . . .
H97A H 0.564088 0.041381 0.071550 0.084 Uiso 1 1 calc R U . . .
H97B H 0.561516 -0.084374 0.076186 0.084 Uiso 1 1 calc R U . . .
H97C H 0.557735 -0.011939 0.121734 0.084 Uiso 1 1 calc R U . . .
C98 C 0.40535(19) 0.2554(4) 0.22235(15) 0.0290(10) Uani 1 1 d . . . . .
C99 C 0.3682(2) 0.2384(4) 0.25324(17) 0.0374(12) Uani 1 1 d . . . . .
C100 C 0.3581(2) 0.3196(5) 0.2847(2) 0.0440(13) Uani 1 1 d . . . . .
H100 H 0.333124 0.309997 0.306817 0.053 Uiso 1 1 calc R U . . .
C101 C 0.3828(2) 0.4120(5) 0.2847(2) 0.0444(14) Uani 1 1 d . . . . .
H101 H 0.374623 0.466304 0.306063 0.053 Uiso 1 1 calc R U . . .
C102 C 0.4194(2) 0.4266(4) 0.25411(19) 0.0400(13) Uani 1 1 d . . . . .
H102 H 0.436471 0.491477 0.254410 0.048 Uiso 1 1 calc R U . . .
C103 C 0.4324(2) 0.3478(4) 0.22208(17) 0.0321(11) Uani 1 1 d D U . . .
C104 C 0.3389(2) 0.1374(5) 0.25309(19) 0.0487(15) Uani 1 1 d . . . . .
H104 H 0.350965 0.092668 0.226879 0.058 Uiso 1 1 calc R U . . .
C105 C 0.3465(3) 0.0757(7) 0.2980(2) 0.073(2) Uani 1 1 d . . . . .
H10A H 0.336891 0.119136 0.324608 0.109 Uiso 1 1 calc R U . . .
H10B H 0.380363 0.056940 0.300947 0.109 Uiso 1 1 calc R U . . .
H10C H 0.327181 0.011211 0.297213 0.109 Uiso 1 1 calc R U . . .
C106 C 0.2865(3) 0.1600(7) 0.2437(3) 0.075(2) Uani 1 1 d . . . . .
H10D H 0.283368 0.199162 0.214388 0.112 Uiso 1 1 calc R U . . .
H10E H 0.273302 0.202230 0.269278 0.112 Uiso 1 1 calc R U . . .
H10F H 0.268930 0.093294 0.241363 0.112 Uiso 1 1 calc R U . . .
C107 C 0.4785(5) 0.3581(16) 0.1933(4) 0.035(3) Uani 0.579(17) 1 d D U P B 1
H107 H 0.480311 0.295798 0.171957 0.042 Uiso 0.579(17) 1 calc R U P B 1
C108 C 0.5250(5) 0.3609(19) 0.2223(4) 0.095(7) Uani 0.579(17) 1 d . . P B 1
H10G H 0.525042 0.301977 0.244420 0.142 Uiso 0.579(17) 1 calc R U P B 1
H10H H 0.526800 0.427719 0.239372 0.142 Uiso 0.579(17) 1 calc R U P B 1
H10I H 0.552578 0.354697 0.201429 0.142 Uiso 0.579(17) 1 calc R U P B 1
C109 C 0.4784(5) 0.4572(8) 0.1633(4) 0.053(4) Uani 0.579(17) 1 d . . P B 1
H10J H 0.483682 0.519196 0.183102 0.079 Uiso 0.579(17) 1 calc R U P B 1
H10K H 0.447504 0.463800 0.147489 0.079 Uiso 0.579(17) 1 calc R U P B 1
H10L H 0.503962 0.452519 0.140052 0.079 Uiso 0.579(17) 1 calc R U P B 1
C110 C 0.5525(3) 0.1245(7) 0.2253(2) 0.047(2) Uani 0.719(4) 1 d . . P A 1
H11D H 0.544235 0.171058 0.199245 0.071 Uiso 0.719(4) 1 calc R U P A 1
H11E H 0.562493 0.055599 0.213210 0.071 Uiso 0.719(4) 1 calc R U P A 1
H11F H 0.578770 0.155859 0.243200 0.071 Uiso 0.719(4) 1 calc R U P A 1
P1 P 0.25196(4) 0.38683(8) 0.53389(4) 0.0218(2) Uani 1 1 d . . . . .
N1 N 0.28311(13) 0.4562(3) 0.57460(12) 0.0229(8) Uani 1 1 d . . . . .
N2 N 0.34667(14) 0.3341(3) 0.59901(13) 0.0231(8) Uani 1 1 d . . . . .
N3 N 0.33544(14) 0.4823(3) 0.63687(12) 0.0235(8) Uani 1 1 d . . . . .
N4 N 0.23059(14) 0.4922(3) 0.50458(12) 0.0214(8) Uani 1 1 d . . . . .
N5 N 0.16916(13) 0.4379(3) 0.44774(12) 0.0217(8) Uani 1 1 d . . . . .
N6 N 0.19744(13) 0.5988(3) 0.44611(12) 0.0198(7) Uani 1 1 d . . . . .
C1 C 0.31794(15) 0.4236(3) 0.59942(14) 0.0188(8) Uani 1 1 d . . . . .
C2 C 0.38070(17) 0.3394(4) 0.63466(16) 0.0274(10) Uani 1 1 d . . . . .
H2 H 0.404438 0.287904 0.641323 0.033 Uiso 1 1 calc R U . . .
C3 C 0.37387(18) 0.4293(4) 0.65750(15) 0.0275(10) Uani 1 1 d . . . . .
H3 H 0.391963 0.453422 0.683411 0.033 Uiso 1 1 calc R U . . .
C4 C 0.34930(16) 0.2542(4) 0.56358(15) 0.0236(9) Uani 1 1 d . . . . .
C5 C 0.37571(17) 0.2757(4) 0.52293(16) 0.0281(10) Uani 1 1 d . . . . .
C6 C 0.38280(19) 0.1930(4) 0.49186(17) 0.0365(12) Uani 1 1 d . . . . .
H6 H 0.400816 0.204123 0.464234 0.044 Uiso 1 1 calc R U . . .
C7 C 0.36365(19) 0.0944(4) 0.50108(18) 0.0371(12) Uani 1 1 d . . . . .
H7 H 0.369686 0.038064 0.480030 0.044 Uiso 1 1 calc R U . . .
C8 C 0.33619(18) 0.0760(4) 0.53985(17) 0.0322(11) Uani 1 1 d . . . . .
H8 H 0.322626 0.008094 0.544656 0.039 Uiso 1 1 calc R U . . .
C9 C 0.32802(16) 0.1557(4) 0.57214(15) 0.0247(9) Uani 1 1 d . . . . .
C10 C 0.39423(19) 0.3866(4) 0.51288(18) 0.0358(12) Uani 1 1 d . . . . .
H10 H 0.371076 0.437115 0.527269 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3962(2) 0.4121(5) 0.46076(19) 0.0511(15) Uani 1 1 d . . . . .
H11G H 0.366257 0.390227 0.445928 0.077 Uiso 1 1 calc R U . . .
H11H H 0.422989 0.374158 0.446452 0.077 Uiso 1 1 calc R U . . .
H11I H 0.400680 0.488215 0.456526 0.077 Uiso 1 1 calc R U . . .
C12 C 0.4429(2) 0.4077(5) 0.5352(2) 0.0457(14) Uani 1 1 d . . . . .
H12A H 0.467055 0.362216 0.520792 0.069 Uiso 1 1 calc R U . . .
H12B H 0.441200 0.392579 0.568706 0.069 Uiso 1 1 calc R U . . .
H12C H 0.451679 0.481848 0.530588 0.069 Uiso 1 1 calc R U . . .
C13 C 0.29716(18) 0.1383(4) 0.61478(16) 0.0288(10) Uani 1 1 d . . . . .
H13 H 0.286515 0.208940 0.626321 0.035 Uiso 1 1 calc R U . . .
C14 C 0.3256(2) 0.0857(4) 0.65342(19) 0.0420(13) Uani 1 1 d . . . . .
H14A H 0.351523 0.132700 0.663331 0.063 Uiso 1 1 calc R U . . .
H14B H 0.339165 0.019298 0.641916 0.063 Uiso 1 1 calc R U . . .
H14C H 0.304546 0.071224 0.679940 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2524(2) 0.0733(4) 0.6035(2) 0.0425(13) Uani 1 1 d . . . . .
H15A H 0.261629 0.000454 0.596449 0.064 Uiso 1 1 calc R U . . .
H15B H 0.236062 0.104074 0.576545 0.064 Uiso 1 1 calc R U . . .
H15C H 0.230816 0.073886 0.630464 0.064 Uiso 1 1 calc R U . . .
C16 C 0.31869(18) 0.5851(3) 0.64851(15) 0.0258(10) Uani 1 1 d . . . . .
C17 C 0.28330(18) 0.5958(4) 0.68168(16) 0.0295(10) Uani 1 1 d . . . . .
C18 C 0.2696(2) 0.6972(4) 0.6944(2) 0.0406(13) Uani 1 1 d . . . . .
H18 H 0.245868 0.707053 0.717704 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2906(3) 0.7849(4) 0.6729(2) 0.0503(16) Uani 1 1 d . . . . .
H19 H 0.281343 0.854187 0.681761 0.060 Uiso 1 1 calc R U . . .
C20 C 0.3244(3) 0.7712(4) 0.6392(2) 0.0527(17) Uani 1 1 d . . . . .
H20 H 0.337752 0.831929 0.624756 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3402(2) 0.6717(4) 0.62499(18) 0.0355(12) Uani 1 1 d . . . . .
C22 C 0.25858(19) 0.5003(4) 0.70261(18) 0.0335(11) Uani 1 1 d . . . . .
H22 H 0.269704 0.436978 0.684836 0.040 Uiso 1 1 calc R U . . .
C23 C 0.2050(2) 0.5069(5) 0.6966(2) 0.0465(14) Uani 1 1 d . . . . .
H23A H 0.192487 0.564850 0.715703 0.070 Uiso 1 1 calc R U . . .
H23B H 0.190384 0.440335 0.706531 0.070 Uiso 1 1 calc R U . . .
H23C H 0.197435 0.519981 0.663787 0.070 Uiso 1 1 calc R U . . .
C24 C 0.2720(3) 0.4829(6) 0.7533(2) 0.063(2) Uani 1 1 d . . . . .
H24A H 0.255933 0.419415 0.764940 0.094 Uiso 1 1 calc R U . . .
H24B H 0.261936 0.544085 0.771759 0.094 Uiso 1 1 calc R U . . .
H24C H 0.306657 0.474051 0.755850 0.094 Uiso 1 1 calc R U . . .
C25 C 0.3752(2) 0.6572(5) 0.5861(2) 0.0463(14) Uani 1 1 d . . . . .
H25 H 0.384740 0.581183 0.585922 0.056 Uiso 1 1 calc R U . . .
C26 C 0.4209(3) 0.7224(6) 0.5927(3) 0.068(2) Uani 1 1 d . . . . .
H26A H 0.436031 0.703316 0.622292 0.102 Uiso 1 1 calc R U . . .
H26B H 0.412846 0.797711 0.592920 0.102 Uiso 1 1 calc R U . . .
H26C H 0.443012 0.707909 0.566969 0.102 Uiso 1 1 calc R U . . .
C27 C 0.3517(3) 0.6802(6) 0.5399(2) 0.0613(18) Uani 1 1 d . . . . .
H27A H 0.341844 0.754380 0.538931 0.092 Uiso 1 1 calc R U . . .
H27B H 0.323608 0.634814 0.536168 0.092 Uiso 1 1 calc R U . . .
H27C H 0.374421 0.666296 0.514657 0.092 Uiso 1 1 calc R U . . .
C28 C 0.20253(15) 0.5035(3) 0.46957(13) 0.0172(8) Uani 1 1 d . . . . .
C29 C 0.14594(17) 0.4939(3) 0.41230(16) 0.0261(10) Uani 1 1 d . . . . .
H29 H 0.122105 0.466559 0.392046 0.031 Uiso 1 1 calc R U . . .
C30 C 0.16284(16) 0.5913(4) 0.41181(16) 0.0252(9) Uani 1 1 d . . . . .
H30 H 0.152975 0.646449 0.391523 0.030 Uiso 1 1 calc R U . . .
C31 C 0.15856(17) 0.3319(3) 0.46192(14) 0.0226(9) Uani 1 1 d . . . . .
C32 C 0.11643(18) 0.3116(4) 0.48677(16) 0.0295(10) Uani 1 1 d . . . . .
C33 C 0.1089(2) 0.2087(4) 0.50234(17) 0.0364(12) Uani 1 1 d . . . . .
H33 H 0.080746 0.192379 0.519376 0.044 Uiso 1 1 calc R U . . .
C34 C 0.1416(2) 0.1310(4) 0.49339(17) 0.0395(13) Uani 1 1 d . . . . .
H34 H 0.136087 0.061842 0.505007 0.047 Uiso 1 1 calc R U . . .
C35 C 0.1821(2) 0.1506(4) 0.46810(17) 0.0357(12) Uani 1 1 d . . . . .
H35 H 0.203934 0.094866 0.461940 0.043 Uiso 1 1 calc R U . . .
C36 C 0.19170(18) 0.2528(3) 0.45110(14) 0.0256(10) Uani 1 1 d . . . . .
C37 C 0.0797(2) 0.3969(5) 0.4960(2) 0.0491(15) Uani 1 1 d . . . . .
H37 H 0.095059 0.465174 0.487045 0.059 Uiso 0.645(16) 1 calc R U P D 1
H37A H 0.064944 0.360525 0.523441 0.059 Uiso 0.355(16) 1 calc R U P D 2
C38 C 0.0364(2) 0.3846(6) 0.4648(3) 0.0619(19) Uani 1 1 d . . . . .
H38A H 0.023038 0.313665 0.468575 0.093 Uiso 1 1 calc R U . . .
H38B H 0.045943 0.395039 0.432226 0.093 Uiso 1 1 calc R U . . .
H38C H 0.012274 0.437270 0.473281 0.093 Uiso 1 1 calc R U . . .
C39 C 0.0666(4) 0.4072(10) 0.5458(3) 0.060(4) Uani 0.645(16) 1 d . . P D 1
H39A H 0.053387 0.340176 0.557037 0.090 Uiso 0.645(16) 1 calc R U P D 1
H39B H 0.042613 0.463022 0.549393 0.090 Uiso 0.645(16) 1 calc R U P D 1
H39C H 0.095080 0.425190 0.564039 0.090 Uiso 0.645(16) 1 calc R U P D 1
C39A C 0.0894(7) 0.4969(16) 0.5211(6) 0.053(6) Uani 0.355(16) 1 d . . P D 2
H39D H 0.062023 0.514499 0.540931 0.079 Uiso 0.355(16) 1 calc R U P D 2
H39E H 0.094514 0.553678 0.498410 0.079 Uiso 0.355(16) 1 calc R U P D 2
H39F H 0.118014 0.488696 0.540395 0.079 Uiso 0.355(16) 1 calc R U P D 2
C40 C 0.23485(19) 0.2762(5) 0.42022(17) 0.0366(12) Uani 1 1 d . . . . .
H40 H 0.247550 0.347113 0.429141 0.044 Uiso 1 1 calc R U . . .
C41 C 0.2750(2) 0.1968(5) 0.4256(2) 0.0549(17) Uani 1 1 d . . . . .
H41A H 0.264918 0.128619 0.412806 0.082 Uiso 1 1 calc R U . . .
H41B H 0.282756 0.188599 0.458710 0.082 Uiso 1 1 calc R U . . .
H41C H 0.303278 0.221874 0.408762 0.082 Uiso 1 1 calc R U . . .
C42 C 0.2186(3) 0.2819(6) 0.36899(18) 0.061(2) Uani 1 1 d . . . . .
H42A H 0.193562 0.335587 0.365785 0.091 Uiso 1 1 calc R U . . .
H42B H 0.205930 0.213112 0.359371 0.091 Uiso 1 1 calc R U . . .
H42C H 0.245839 0.300638 0.349222 0.091 Uiso 1 1 calc R U . . .
C43 C 0.22567(16) 0.6921(3) 0.45350(15) 0.0232(9) Uani 1 1 d . . . . .
C44 C 0.21529(18) 0.7570(4) 0.49129(16) 0.0287(10) Uani 1 1 d . . . . .
C45 C 0.2413(2) 0.8514(4) 0.49484(19) 0.0422(14) Uani 1 1 d . . . . .
H45 H 0.235181 0.897697 0.520184 0.051 Uiso 1 1 calc R U . . .
C46 C 0.2751(2) 0.8780(4) 0.4627(2) 0.0432(14) Uani 1 1 d . . . . .
H46 H 0.291604 0.943204 0.465531 0.052 Uiso 1 1 calc R U . . .
C47 C 0.28564(19) 0.8111(4) 0.42604(18) 0.0388(13) Uani 1 1 d . . . . .
H47 H 0.309724 0.829948 0.404235 0.047 Uiso 1 1 calc R U . . .
C48 C 0.26106(17) 0.7162(4) 0.42095(16) 0.0297(10) Uani 1 1 d . . . . .
C49 C 0.1786(2) 0.7291(4) 0.52751(17) 0.0361(11) Uani 1 1 d . . . . .
H49 H 0.162358 0.662987 0.516900 0.043 Uiso 1 1 calc R U . . .
C50 C 0.1398(3) 0.8146(6) 0.5321(3) 0.0638(19) Uani 1 1 d . . . . .
H50A H 0.124601 0.825901 0.501696 0.096 Uiso 1 1 calc R U . . .
H50B H 0.154445 0.880674 0.542676 0.096 Uiso 1 1 calc R U . . .
H50C H 0.115711 0.791802 0.554699 0.096 Uiso 1 1 calc R U . . .
C51 C 0.2015(2) 0.7054(5) 0.57511(19) 0.0481(15) Uani 1 1 d . . . . .
H51A H 0.217566 0.768969 0.586741 0.072 Uiso 1 1 calc R U . . .
H51B H 0.224963 0.648457 0.571657 0.072 Uiso 1 1 calc R U . . .
H51C H 0.176716 0.683800 0.597232 0.072 Uiso 1 1 calc R U . . .
C52 C 0.27439(19) 0.6384(5) 0.38272(18) 0.0391(12) Uani 1 1 d . . . . .
H52 H 0.244228 0.604685 0.371376 0.047 Uiso 1 1 calc R U . . .
C53 C 0.3061(2) 0.5518(5) 0.4023(2) 0.0462(14) Uani 1 1 d . . . . .
H53A H 0.290513 0.519889 0.429483 0.069 Uiso 1 1 calc R U . . .
H53B H 0.336871 0.581881 0.411643 0.069 Uiso 1 1 calc R U . . .
H53C H 0.311241 0.497640 0.378433 0.069 Uiso 1 1 calc R U . . .
C54 C 0.2997(2) 0.6870(6) 0.3406(2) 0.0568(18) Uani 1 1 d . . . . .
H54A H 0.330266 0.717277 0.350409 0.085 Uiso 1 1 calc R U . . .
H54B H 0.279539 0.742612 0.327190 0.085 Uiso 1 1 calc R U . . .
H54C H 0.305349 0.632231 0.317083 0.085 Uiso 1 1 calc R U . . .
C55 C 0.20202(19) 0.3509(5) 0.57297(16) 0.0355(12) Uani 1 1 d . . . . .
H55A H 0.177832 0.311731 0.555334 0.053 Uiso 1 1 calc R U . . .
H55B H 0.187696 0.415194 0.585856 0.053 Uiso 1 1 calc R U . . .
H55C H 0.214049 0.306769 0.598451 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
P2 N7 1.705(8) . ?
P2 N10 1.714(8) . ?
P2 C110 1.847(8) . ?
P2A N7A 1.67(3) . ?
P2A N10A 1.67(2) . ?
P2A C11A 1.875(19) . ?
N7 C56 1.257(10) . ?
N7A C56 1.33(3) . ?
N8 C56 1.401(6) . ?
N8 C57 1.399(5) . ?
N8 C59 1.428(5) . ?
N9 C56 1.390(5) . ?
N9 C58 1.405(6) . ?
N9 C71 1.441(6) . ?
N10 C83 1.285(10) . ?
N10A C83 1.31(2) . ?
N11 C83 1.395(5) . ?
N11 C84 1.400(6) . ?
N11 C86 1.427(6) . ?
N12 C83 1.392(6) . ?
N12 C85 1.405(6) . ?
N12 C98 1.452(6) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C17A H17A 1.0000 . ?
C17A C18A 1.52(3) . ?
C17A C19A 1.50(3) . ?
C17A C103 1.506(17) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.318(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.398(6) . ?
C59 C64 1.408(6) . ?
C60 C61 1.387(8) . ?
C60 C65 1.512(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.378(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.358(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.383(7) . ?
C64 C68 1.513(7) . ?
C65 H65 1.0000 . ?
C65 C66 1.490(9) . ?
C65 C67 1.570(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 1.0000 . ?
C68 C69 1.546(9) . ?
C68 C70 1.539(7) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.392(7) . ?
C71 C76 1.385(7) . ?
C72 C73 1.405(8) . ?
C72 C77 1.516(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.367(10) . ?
C74 H74 0.9500 . ?
C74 C75 1.375(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.397(8) . ?
C76 C80 1.510(8) . ?
C77 H77 1.0000 . ?
C77 H77A 1.0000 . ?
C77 C78 1.523(12) . ?
C77 C78A 1.487(17) . ?
C77 C79 1.577(17) . ?
C77 C79A 1.479(13) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80 H80 1.0000 . ?
C80 C81 1.512(8) . ?
C80 C82 1.511(9) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C84 H84 0.9500 . ?
C84 C85 1.328(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.403(6) . ?
C86 C91 1.400(6) . ?
C87 C88 1.404(7) . ?
C87 C92 1.509(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.379(8) . ?
C89 H89 0.9500 . ?
C89 C90 1.359(8) . ?
C90 H90 0.9500 . ?
C90 C91 1.393(7) . ?
C91 C95 1.520(7) . ?
C92 H92 1.0000 . ?
C92 C93 1.534(7) . ?
C92 C94 1.519(8) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95 1.0000 . ?
C95 C96 1.524(7) . ?
C95 C97 1.543(8) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.382(7) . ?
C98 C103 1.394(7) . ?
C99 C100 1.399(7) . ?
C99 C104 1.519(8) . ?
C100 H100 0.9500 . ?
C100 C101 1.360(9) . ?
C101 H101 0.9500 . ?
C101 C102 1.361(9) . ?
C102 H102 0.9500 . ?
C102 C103 1.405(7) . ?
C103 C107 1.536(14) . ?
C104 H104 1.0000 . ?
C104 C105 1.521(9) . ?
C104 C106 1.520(11) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C107 H107 1.0000 . ?
C107 C108 1.544(18) . ?
C107 C109 1.52(2) . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
P1 N1 1.702(4) . ?
P1 N4 1.687(4) . ?
P1 C55 1.848(5) . ?
N1 C1 1.276(6) . ?
N2 C1 1.390(6) . ?
N2 C2 1.399(6) . ?
N2 C4 1.436(6) . ?
N3 C1 1.396(5) . ?
N3 C3 1.399(6) . ?
N3 C16 1.423(6) . ?
N4 C28 1.283(5) . ?
N5 C28 1.398(5) . ?
N5 C29 1.400(5) . ?
N5 C31 1.435(5) . ?
N6 C28 1.390(5) . ?
N6 C30 1.384(6) . ?
N6 C43 1.438(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.328(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(7) . ?
C4 C9 1.405(7) . ?
C5 C6 1.390(7) . ?
C5 C10 1.525(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(6) . ?
C9 C13 1.514(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.531(7) . ?
C10 C12 1.529(8) . ?
C11 H11G 0.9800 . ?
C11 H11H 0.9800 . ?
C11 H11I 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.519(7) . ?
C13 C15 1.533(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.380(7) . ?
C16 C21 1.422(7) . ?
C17 C18 1.390(7) . ?
C17 C22 1.517(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.362(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(8) . ?
C21 C25 1.494(9) . ?
C22 H22 1.0000 . ?
C22 C23 1.511(8) . ?
C22 C24 1.517(8) . ?
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 H25 1.0000 . ?
C25 C26 1.534(9) . ?
C25 C27 1.508(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.322(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(7) . ?
C31 C36 1.400(6) . ?
C32 C33 1.393(7) . ?
C32 C37 1.516(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.409(7) . ?
C36 C40 1.526(7) . ?
C37 H37 1.0000 . ?
C37 H37A 1.0000 . ?
C37 C38 1.515(9) . ?
C37 C39 1.480(11) . ?
C37 C39A 1.481(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.515(8) . ?
C40 C42 1.541(7) . ?
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 C44 1.391(7) . ?
C43 C48 1.395(7) . ?
C44 C45 1.403(7) . ?
C44 C49 1.504(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.364(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(7) . ?
C48 C52 1.521(7) . ?
C49 H49 1.0000 . ?
C49 C50 1.538(8) . ?
C49 C51 1.539(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.518(8) . ?
C52 C54 1.530(8) . ?
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 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
N7 P2 N10 97.1(4) . . ?
N7 P2 C110 102.4(4) . . ?
N10 P2 C110 95.0(4) . . ?
N7A P2A C11A 96.3(12) . . ?
N10A P2A N7A 97.3(12) . . ?
N10A P2A C11A 100.0(9) . . ?
C56 N7 P2 131.2(6) . . ?
C56 N7A P2A 125.9(15) . . ?
C56 N8 C59 127.4(3) . . ?
C57 N8 C56 110.4(3) . . ?
C57 N8 C59 122.2(3) . . ?
C56 N9 C58 110.4(4) . . ?
C56 N9 C71 123.5(4) . . ?
C58 N9 C71 124.8(4) . . ?
C83 N10 P2 125.7(6) . . ?
C83 N10A P2A 127.4(13) . . ?
C83 N11 C84 109.7(4) . . ?
C83 N11 C86 126.1(3) . . ?
C84 N11 C86 124.1(4) . . ?
C83 N12 C85 110.4(3) . . ?
C83 N12 C98 125.0(3) . . ?
C85 N12 C98 121.2(4) . . ?
P2A C11A H11A 109.5 . . ?
P2A C11A H11B 109.5 . . ?
P2A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C18A C17A H17A 108.2 . . ?
C19A C17A H17A 108.2 . . ?
C19A C17A C18A 110.5(18) . . ?
C19A C17A C103 107.3(15) . . ?
C103 C17A H17A 108.2 . . ?
C103 C17A C18A 114.3(17) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
N7 C56 N8 119.6(5) . . ?
N7 C56 N9 137.3(5) . . ?
N7A C56 N8 141.6(10) . . ?
N7A C56 N9 115.3(10) . . ?
N9 C56 N8 103.1(3) . . ?
N8 C57 H57 126.0 . . ?
C58 C57 N8 108.0(4) . . ?
C58 C57 H57 126.0 . . ?
N9 C58 H58 126.0 . . ?
C57 C58 N9 108.0(4) . . ?
C57 C58 H58 126.0 . . ?
C60 C59 N8 120.1(4) . . ?
C60 C59 C64 121.6(4) . . ?
C64 C59 N8 118.1(4) . . ?
C59 C60 C65 121.1(5) . . ?
C61 C60 C59 117.2(5) . . ?
C61 C60 C65 121.8(5) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 C60 121.8(5) . . ?
C62 C61 H61 119.1 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 119.9(5) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.2 . . ?
C62 C63 C64 121.6(5) . . ?
C64 C63 H63 119.2 . . ?
C59 C64 C68 120.1(4) . . ?
C63 C64 C59 117.8(5) . . ?
C63 C64 C68 122.0(5) . . ?
C60 C65 H65 107.3 . . ?
C60 C65 C67 108.6(5) . . ?
C66 C65 C60 114.9(6) . . ?
C66 C65 H65 107.3 . . ?
C66 C65 C67 110.9(7) . . ?
C67 C65 H65 107.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68 107.6 . . ?
C64 C68 C69 109.9(4) . . ?
C64 C68 C70 113.6(5) . . ?
C69 C68 H68 107.6 . . ?
C70 C68 H68 107.6 . . ?
C70 C68 C69 110.2(4) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 N9 118.3(4) . . ?
C76 C71 N9 118.0(4) . . ?
C76 C71 C72 123.7(5) . . ?
C71 C72 C73 116.5(5) . . ?
C71 C72 C77 121.5(5) . . ?
C73 C72 C77 122.0(5) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 C72 121.1(6) . . ?
C74 C73 H73 119.4 . . ?
C73 C74 H74 119.6 . . ?
C73 C74 C75 120.7(5) . . ?
C75 C74 H74 119.6 . . ?
C74 C75 H75 119.6 . . ?
C74 C75 C76 120.8(6) . . ?
C76 C75 H75 119.6 . . ?
C71 C76 C75 117.1(5) . . ?
C71 C76 C80 120.4(5) . . ?
C75 C76 C80 122.4(5) . . ?
C72 C77 H77 107.6 . . ?
C72 C77 H77A 106.7 . . ?
C72 C77 C78 115.0(7) . . ?
C72 C77 C79 114.7(9) . . ?
C78 C77 H77A 106.7 . . ?
C78 C77 C79 106.5(9) . . ?
C78A C77 C72 111.1(11) . . ?
C78A C77 H77 107.6 . . ?
C79 C77 H77A 106.7 . . ?
C79A C77 C72 110.9(7) . . ?
C79A C77 H77 107.6 . . ?
C79A C77 C78A 111.7(11) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C78A H78D 109.5 . . ?
C77 C78A H78E 109.5 . . ?
C77 C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C79A H79D 109.5 . . ?
C77 C79A H79E 109.5 . . ?
C77 C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C76 C80 H80 107.0 . . ?
C76 C80 C81 110.7(5) . . ?
C76 C80 C82 114.2(6) . . ?
C81 C80 H80 107.0 . . ?
C82 C80 H80 107.0 . . ?
C82 C80 C81 110.5(6) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N10 C83 N11 117.6(5) . . ?
N10 C83 N12 138.5(5) . . ?
N10A C83 N11 141.4(10) . . ?
N10A C83 N12 114.5(9) . . ?
N12 C83 N11 103.9(3) . . ?
N11 C84 H84 125.6 . . ?
C85 C84 N11 108.7(4) . . ?
C85 C84 H84 125.6 . . ?
N12 C85 H85 126.4 . . ?
C84 C85 N12 107.2(4) . . ?
C84 C85 H85 126.4 . . ?
C87 C86 N11 118.4(4) . . ?
C91 C86 N11 118.4(4) . . ?
C91 C86 C87 123.2(4) . . ?
C86 C87 C88 116.5(4) . . ?
C86 C87 C92 121.1(4) . . ?
C88 C87 C92 122.3(4) . . ?
C87 C88 H88 119.6 . . ?
C89 C88 C87 120.8(5) . . ?
C89 C88 H88 119.6 . . ?
C88 C89 H89 119.5 . . ?
C90 C89 C88 120.9(5) . . ?
C90 C89 H89 119.5 . . ?
C89 C90 H90 119.2 . . ?
C89 C90 C91 121.6(5) . . ?
C91 C90 H90 119.2 . . ?
C86 C91 C95 123.3(4) . . ?
C90 C91 C86 116.8(4) . . ?
C90 C91 C95 119.9(4) . . ?
C87 C92 H92 107.5 . . ?
C87 C92 C93 112.6(5) . . ?
C87 C92 C94 109.3(4) . . ?
C93 C92 H92 107.5 . . ?
C94 C92 H92 107.5 . . ?
C94 C92 C93 112.2(5) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C91 C95 H95 108.3 . . ?
C91 C95 C96 111.0(4) . . ?
C91 C95 C97 110.2(5) . . ?
C96 C95 H95 108.3 . . ?
C96 C95 C97 110.7(5) . . ?
C97 C95 H95 108.3 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 N12 118.3(4) . . ?
C99 C98 C103 122.9(4) . . ?
C103 C98 N12 118.7(4) . . ?
C98 C99 C100 116.9(5) . . ?
C98 C99 C104 122.3(4) . . ?
C100 C99 C104 120.8(5) . . ?
C99 C100 H100 119.0 . . ?
C101 C100 C99 121.9(6) . . ?
C101 C100 H100 119.0 . . ?
C100 C101 H101 119.9 . . ?
C100 C101 C102 120.1(5) . . ?
C102 C101 H101 119.9 . . ?
C101 C102 H102 119.3 . . ?
C101 C102 C103 121.3(5) . . ?
C103 C102 H102 119.3 . . ?
C98 C103 C17A 119.5(11) . . ?
C98 C103 C102 116.9(5) . . ?
C98 C103 C107 122.0(9) . . ?
C102 C103 C17A 122.5(11) . . ?
C102 C103 C107 120.6(9) . . ?
C99 C104 H104 107.3 . . ?
C99 C104 C105 110.8(5) . . ?
C99 C104 C106 111.3(6) . . ?
C105 C104 H104 107.3 . . ?
C106 C104 H104 107.3 . . ?
C106 C104 C105 112.4(6) . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
C104 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C104 C106 H10D 109.5 . . ?
C104 C106 H10E 109.5 . . ?
C104 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C103 C107 H107 107.8 . . ?
C103 C107 C108 114.8(9) . . ?
C108 C107 H107 107.8 . . ?
C109 C107 C103 111.9(11) . . ?
C109 C107 H107 107.8 . . ?
C109 C107 C108 106.7(15) . . ?
C107 C108 H10G 109.5 . . ?
C107 C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
H10G C108 H10H 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C107 C109 H10J 109.5 . . ?
C107 C109 H10K 109.5 . . ?
C107 C109 H10L 109.5 . . ?
H10J C109 H10K 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
P2 C110 H11D 109.5 . . ?
P2 C110 H11E 109.5 . . ?
P2 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
N1 P1 C55 95.6(2) . . ?
N4 P1 N1 96.60(18) . . ?
N4 P1 C55 103.3(2) . . ?
C1 N1 P1 127.4(3) . . ?
C1 N2 C2 110.4(4) . . ?
C1 N2 C4 127.6(3) . . ?
C2 N2 C4 121.1(4) . . ?
C1 N3 C3 109.8(4) . . ?
C1 N3 C16 123.5(4) . . ?
C3 N3 C16 126.4(4) . . ?
C28 N4 P1 134.1(3) . . ?
C28 N5 C29 109.5(3) . . ?
C28 N5 C31 124.6(3) . . ?
C29 N5 C31 125.8(3) . . ?
C28 N6 C43 125.9(3) . . ?
C30 N6 C28 110.9(3) . . ?
C30 N6 C43 123.1(3) . . ?
N1 C1 N2 134.5(4) . . ?
N1 C1 N3 121.7(4) . . ?
N2 C1 N3 103.8(4) . . ?
N2 C2 H2 126.2 . . ?
C3 C2 N2 107.7(4) . . ?
C3 C2 H2 126.2 . . ?
N3 C3 H3 125.9 . . ?
C2 C3 N3 108.3(4) . . ?
C2 C3 H3 125.9 . . ?
C5 C4 N2 118.5(4) . . ?
C9 C4 N2 118.7(4) . . ?
C9 C4 C5 122.6(4) . . ?
C4 C5 C10 120.9(4) . . ?
C6 C5 C4 117.4(5) . . ?
C6 C5 C10 121.7(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(5) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.7(5) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(5) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C13 120.8(4) . . ?
C8 C9 C4 117.4(4) . . ?
C8 C9 C13 121.8(4) . . ?
C5 C10 H10 107.0 . . ?
C5 C10 C11 113.1(5) . . ?
C5 C10 C12 112.6(4) . . ?
C11 C10 H10 107.0 . . ?
C12 C10 H10 107.0 . . ?
C12 C10 C11 109.9(5) . . ?
C10 C11 H11G 109.5 . . ?
C10 C11 H11H 109.5 . . ?
C10 C11 H11I 109.5 . . ?
H11G C11 H11H 109.5 . . ?
H11G C11 H11I 109.5 . . ?
H11H C11 H11I 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.9 . . ?
C9 C13 C14 110.8(4) . . ?
C9 C13 C15 112.0(4) . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 110.3(4) . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 119.2(4) . . ?
C17 C16 C21 123.8(4) . . ?
C21 C16 N3 117.0(4) . . ?
C16 C17 C18 118.0(5) . . ?
C16 C17 C22 121.5(4) . . ?
C18 C17 C22 120.5(5) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(6) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.8(6) . . ?
C21 C20 H20 118.6 . . ?
C16 C21 C25 122.5(5) . . ?
C20 C21 C16 115.0(5) . . ?
C20 C21 C25 122.4(5) . . ?
C17 C22 H22 107.2 . . ?
C23 C22 C17 111.3(4) . . ?
C23 C22 H22 107.2 . . ?
C23 C22 C24 111.2(5) . . ?
C24 C22 C17 112.5(5) . . ?
C24 C22 H22 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.3 . . ?
C21 C25 C26 112.9(5) . . ?
C21 C25 C27 110.3(5) . . ?
C26 C25 H25 107.3 . . ?
C27 C25 H25 107.3 . . ?
C27 C25 C26 111.5(5) . . ?
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 . . ?
N4 C28 N5 133.9(4) . . ?
N4 C28 N6 122.6(4) . . ?
N6 C28 N5 103.4(3) . . ?
N5 C29 H29 125.8 . . ?
C30 C29 N5 108.4(4) . . ?
C30 C29 H29 125.8 . . ?
N6 C30 H30 126.1 . . ?
C29 C30 N6 107.9(4) . . ?
C29 C30 H30 126.1 . . ?
C32 C31 N5 119.3(4) . . ?
C36 C31 N5 118.1(4) . . ?
C36 C31 C32 122.6(4) . . ?
C31 C32 C37 121.9(5) . . ?
C33 C32 C31 117.5(5) . . ?
C33 C32 C37 120.5(5) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(5) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.5(5) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(5) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 117.0(5) . . ?
C31 C36 C40 120.9(4) . . ?
C35 C36 C40 122.0(4) . . ?
C32 C37 H37 106.2 . . ?
C32 C37 H37A 95.1 . . ?
C38 C37 C32 111.4(5) . . ?
C38 C37 H37 106.2 . . ?
C38 C37 H37A 95.1 . . ?
C39 C37 C32 113.6(7) . . ?
C39 C37 H37 106.2 . . ?
C39 C37 C38 112.5(6) . . ?
C39A C37 C32 124.8(9) . . ?
C39A C37 H37A 95.1 . . ?
C39A C37 C38 121.4(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C36 C40 H40 107.9 . . ?
C36 C40 C42 109.2(5) . . ?
C41 C40 C36 113.5(5) . . ?
C41 C40 H40 107.9 . . ?
C41 C40 C42 110.3(5) . . ?
C42 C40 H40 107.9 . . ?
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 . . ?
C44 C43 N6 119.1(4) . . ?
C44 C43 C48 122.7(4) . . ?
C48 C43 N6 118.1(4) . . ?
C43 C44 C45 116.9(5) . . ?
C43 C44 C49 122.9(4) . . ?
C45 C44 C49 120.3(5) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.4(5) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.7(5) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C52 121.0(4) . . ?
C47 C48 C43 118.0(5) . . ?
C47 C48 C52 120.9(5) . . ?
C44 C49 H49 107.2 . . ?
C44 C49 C50 112.0(5) . . ?
C44 C49 C51 111.9(5) . . ?
C50 C49 H49 107.2 . . ?
C50 C49 C51 110.9(5) . . ?
C51 C49 H49 107.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 107.7 . . ?
C48 C52 C54 115.0(5) . . ?
C53 C52 C48 110.1(4) . . ?
C53 C52 H52 107.7 . . ?
C53 C52 C54 108.3(5) . . ?
C54 C52 H52 107.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
P1 C55 H55A 109.5 . . ?
P1 C55 H55B 109.5 . . ?
P1 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
P2 N7 C56 N8 166.0(6) . . . . ?
P2 N7 C56 N9 -15.5(15) . . . . ?
P2 N10 C83 N11 162.7(5) . . . . ?
P2 N10 C83 N12 -12.8(13) . . . . ?
P2A N7A C56 N8 -15(4) . . . . ?
P2A N7A C56 N9 164.9(16) . . . . ?
P2A N10A C83 N11 10(3) . . . . ?
P2A N10A C83 N12 -176.8(14) . . . . ?
N7 P2 N10 C83 164.6(8) . . . . ?
N7A P2A N10A C83 165(2) . . . . ?
N8 C57 C58 N9 -0.2(5) . . . . ?
N8 C59 C60 C61 173.1(4) . . . . ?
N8 C59 C60 C65 -6.1(6) . . . . ?
N8 C59 C64 C63 -173.5(4) . . . . ?
N8 C59 C64 C68 9.2(6) . . . . ?
N9 C71 C72 C73 176.1(4) . . . . ?
N9 C71 C72 C77 -3.3(6) . . . . ?
N9 C71 C76 C75 -176.4(4) . . . . ?
N9 C71 C76 C80 7.0(6) . . . . ?
N10 P2 N7 C56 -178.2(9) . . . . ?
N10A P2A N7A C56 154(2) . . . . ?
N11 C84 C85 N12 1.7(6) . . . . ?
N11 C86 C87 C88 176.2(5) . . . . ?
N11 C86 C87 C92 -2.2(7) . . . . ?
N11 C86 C91 C90 -176.7(5) . . . . ?
N11 C86 C91 C95 5.2(7) . . . . ?
N12 C98 C99 C100 -175.0(5) . . . . ?
N12 C98 C99 C104 4.2(7) . . . . ?
N12 C98 C103 C17A 5.4(12) . . . . ?
N12 C98 C103 C102 173.6(4) . . . . ?
N12 C98 C103 C107 -14.7(9) . . . . ?
C11A P2A N7A C56 -105(2) . . . . ?
C11A P2A N10A C83 68(2) . . . . ?
C18A C17A C103 C98 87(2) . . . . ?
C18A C17A C103 C102 -80.8(19) . . . . ?
C19A C17A C103 C98 -150.3(13) . . . . ?
C19A C17A C103 C102 42(2) . . . . ?
C56 N8 C57 C58 1.6(5) . . . . ?
C56 N8 C59 C60 80.6(6) . . . . ?
C56 N8 C59 C64 -104.2(5) . . . . ?
C56 N9 C58 C57 -1.3(6) . . . . ?
C56 N9 C71 C72 -95.0(5) . . . . ?
C56 N9 C71 C76 83.1(5) . . . . ?
C57 N8 C56 N7 176.7(6) . . . . ?
C57 N8 C56 N7A 178(2) . . . . ?
C57 N8 C56 N9 -2.3(5) . . . . ?
C57 N8 C59 C60 -101.9(5) . . . . ?
C57 N8 C59 C64 73.3(5) . . . . ?
C58 N9 C56 N7 -176.6(8) . . . . ?
C58 N9 C56 N7A -177.9(14) . . . . ?
C58 N9 C56 N8 2.1(5) . . . . ?
C58 N9 C71 C72 71.3(6) . . . . ?
C58 N9 C71 C76 -110.6(5) . . . . ?
C59 N8 C56 N7 -5.5(8) . . . . ?
C59 N8 C56 N7A -4(2) . . . . ?
C59 N8 C56 N9 175.5(4) . . . . ?
C59 N8 C57 C58 -176.3(4) . . . . ?
C59 C60 C61 C62 1.1(7) . . . . ?
C59 C60 C65 C66 125.2(7) . . . . ?
C59 C60 C65 C67 -110.0(6) . . . . ?
C59 C64 C68 C69 80.6(6) . . . . ?
C59 C64 C68 C70 -155.4(4) . . . . ?
C60 C59 C64 C63 1.7(7) . . . . ?
C60 C59 C64 C68 -175.6(4) . . . . ?
C60 C61 C62 C63 0.1(8) . . . . ?
C61 C60 C65 C66 -54.0(8) . . . . ?
C61 C60 C65 C67 70.9(7) . . . . ?
C61 C62 C63 C64 -0.5(8) . . . . ?
C62 C63 C64 C59 -0.4(7) . . . . ?
C62 C63 C64 C68 176.9(5) . . . . ?
C63 C64 C68 C69 -96.5(6) . . . . ?
C63 C64 C68 C70 27.4(7) . . . . ?
C64 C59 C60 C61 -2.0(7) . . . . ?
C64 C59 C60 C65 178.8(4) . . . . ?
C65 C60 C61 C62 -179.7(5) . . . . ?
C71 N9 C56 N7 -8.5(10) . . . . ?
C71 N9 C56 N7A -9.9(15) . . . . ?
C71 N9 C56 N8 170.2(4) . . . . ?
C71 N9 C58 C57 -169.1(4) . . . . ?
C71 C72 C73 C74 -0.3(7) . . . . ?
C71 C72 C77 C78 92.2(9) . . . . ?
C71 C72 C77 C78A 133.2(15) . . . . ?
C71 C72 C77 C79 -143.8(10) . . . . ?
C71 C72 C77 C79A -101.8(9) . . . . ?
C71 C76 C80 C81 86.0(7) . . . . ?
C71 C76 C80 C82 -148.6(6) . . . . ?
C72 C71 C76 C75 1.5(7) . . . . ?
C72 C71 C76 C80 -175.0(4) . . . . ?
C72 C73 C74 C75 2.5(8) . . . . ?
C73 C72 C77 C78 -87.2(9) . . . . ?
C73 C72 C77 C78A -46.2(16) . . . . ?
C73 C72 C77 C79 36.8(11) . . . . ?
C73 C72 C77 C79A 78.7(9) . . . . ?
C73 C74 C75 C76 -2.8(8) . . . . ?
C74 C75 C76 C71 0.8(7) . . . . ?
C74 C75 C76 C80 177.3(5) . . . . ?
C75 C76 C80 C81 -90.3(7) . . . . ?
C75 C76 C80 C82 35.1(8) . . . . ?
C76 C71 C72 C73 -1.8(7) . . . . ?
C76 C71 C72 C77 178.7(4) . . . . ?
C77 C72 C73 C74 179.2(5) . . . . ?
C83 N11 C84 C85 -0.8(6) . . . . ?
C83 N11 C86 C87 74.3(6) . . . . ?
C83 N11 C86 C91 -106.8(5) . . . . ?
C83 N12 C85 C84 -2.1(6) . . . . ?
C83 N12 C98 C99 -77.3(6) . . . . ?
C83 N12 C98 C103 106.9(5) . . . . ?
C84 N11 C83 N10 -177.5(6) . . . . ?
C84 N11 C83 N10A 173.3(17) . . . . ?
C84 N11 C83 N12 -0.5(5) . . . . ?
C84 N11 C86 C87 -107.2(5) . . . . ?
C84 N11 C86 C91 71.7(6) . . . . ?
C85 N12 C83 N10 177.6(8) . . . . ?
C85 N12 C83 N10A -174.2(12) . . . . ?
C85 N12 C83 N11 1.6(5) . . . . ?
C85 N12 C98 C99 79.8(6) . . . . ?
C85 N12 C98 C103 -96.1(6) . . . . ?
C86 N11 C83 N10 1.2(8) . . . . ?
C86 N11 C83 N10A -8.0(18) . . . . ?
C86 N11 C83 N12 178.2(4) . . . . ?
C86 N11 C84 C85 -179.5(4) . . . . ?
C86 C87 C88 C89 1.0(9) . . . . ?
C86 C87 C92 C93 -150.3(5) . . . . ?
C86 C87 C92 C94 84.4(6) . . . . ?
C86 C91 C95 C96 -117.5(5) . . . . ?
C86 C91 C95 C97 119.5(6) . . . . ?
C87 C86 C91 C90 2.2(7) . . . . ?
C87 C86 C91 C95 -176.0(5) . . . . ?
C87 C88 C89 C90 1.0(11) . . . . ?
C88 C87 C92 C93 31.4(7) . . . . ?
C88 C87 C92 C94 -94.0(6) . . . . ?
C88 C89 C90 C91 -1.5(11) . . . . ?
C89 C90 C91 C86 0.0(9) . . . . ?
C89 C90 C91 C95 178.2(6) . . . . ?
C90 C91 C95 C96 64.4(7) . . . . ?
C90 C91 C95 C97 -58.6(7) . . . . ?
C91 C86 C87 C88 -2.7(7) . . . . ?
C91 C86 C87 C92 178.9(5) . . . . ?
C92 C87 C88 C89 179.4(6) . . . . ?
C98 N12 C83 N10 -23.3(10) . . . . ?
C98 N12 C83 N10A -15.0(13) . . . . ?
C98 N12 C83 N11 160.8(4) . . . . ?
C98 N12 C85 C84 -162.2(5) . . . . ?
C98 C99 C100 C101 1.1(8) . . . . ?
C98 C99 C104 C105 114.5(6) . . . . ?
C98 C99 C104 C106 -119.6(6) . . . . ?
C98 C103 C107 C108 -109.1(16) . . . . ?
C98 C103 C107 C109 129.2(11) . . . . ?
C99 C98 C103 C17A -170.3(11) . . . . ?
C99 C98 C103 C102 -2.1(7) . . . . ?
C99 C98 C103 C107 169.6(7) . . . . ?
C99 C100 C101 C102 -1.5(9) . . . . ?
C100 C99 C104 C105 -66.3(8) . . . . ?
C100 C99 C104 C106 59.5(7) . . . . ?
C100 C101 C102 C103 0.0(8) . . . . ?
C101 C102 C103 C17A 169.5(11) . . . . ?
C101 C102 C103 C98 1.7(8) . . . . ?
C101 C102 C103 C107 -170.1(7) . . . . ?
C102 C103 C107 C108 62.3(17) . . . . ?
C102 C103 C107 C109 -59.4(12) . . . . ?
C103 C98 C99 C100 0.7(8) . . . . ?
C103 C98 C99 C104 179.9(5) . . . . ?
C104 C99 C100 C101 -178.1(6) . . . . ?
C110 P2 N7 C56 85.1(10) . . . . ?
C110 P2 N10 C83 -92.2(8) . . . . ?
P1 N1 C1 N2 10.7(7) . . . . ?
P1 N1 C1 N3 -169.3(3) . . . . ?
P1 N4 C28 N5 18.1(8) . . . . ?
P1 N4 C28 N6 -167.2(3) . . . . ?
N1 P1 N4 C28 -177.5(4) . . . . ?
N2 C2 C3 N3 0.1(5) . . . . ?
N2 C4 C5 C6 172.1(4) . . . . ?
N2 C4 C5 C10 -10.0(6) . . . . ?
N2 C4 C9 C8 -172.2(4) . . . . ?
N2 C4 C9 C13 8.3(6) . . . . ?
N3 C16 C17 C18 176.3(4) . . . . ?
N3 C16 C17 C22 -5.9(6) . . . . ?
N3 C16 C21 C20 -176.9(5) . . . . ?
N3 C16 C21 C25 6.4(7) . . . . ?
N4 P1 N1 C1 -158.7(4) . . . . ?
N5 C29 C30 N6 1.0(5) . . . . ?
N5 C31 C32 C33 -176.2(4) . . . . ?
N5 C31 C32 C37 4.7(6) . . . . ?
N5 C31 C36 C35 175.8(4) . . . . ?
N5 C31 C36 C40 -7.1(6) . . . . ?
N6 C43 C44 C45 -175.0(4) . . . . ?
N6 C43 C44 C49 5.7(7) . . . . ?
N6 C43 C48 C47 174.7(4) . . . . ?
N6 C43 C48 C52 -8.7(6) . . . . ?
C1 N2 C2 C3 0.4(5) . . . . ?
C1 N2 C4 C5 78.5(6) . . . . ?
C1 N2 C4 C9 -105.5(5) . . . . ?
C1 N3 C3 C2 -0.6(5) . . . . ?
C1 N3 C16 C17 94.9(5) . . . . ?
C1 N3 C16 C21 -85.6(5) . . . . ?
C2 N2 C1 N1 179.2(5) . . . . ?
C2 N2 C1 N3 -0.7(5) . . . . ?
C2 N2 C4 C5 -89.4(5) . . . . ?
C2 N2 C4 C9 86.6(5) . . . . ?
C3 N3 C1 N1 -179.2(4) . . . . ?
C3 N3 C1 N2 0.8(5) . . . . ?
C3 N3 C16 C17 -91.4(6) . . . . ?
C3 N3 C16 C21 88.1(6) . . . . ?
C4 N2 C1 N1 10.2(8) . . . . ?
C4 N2 C1 N3 -169.7(4) . . . . ?
C4 N2 C2 C3 170.2(4) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C4 C5 C10 C11 -147.8(5) . . . . ?
C4 C5 C10 C12 86.9(6) . . . . ?
C4 C9 C13 C14 -98.1(5) . . . . ?
C4 C9 C13 C15 138.3(5) . . . . ?
C5 C4 C9 C8 3.6(6) . . . . ?
C5 C4 C9 C13 -175.9(4) . . . . ?
C5 C6 C7 C8 2.1(8) . . . . ?
C6 C5 C10 C11 30.0(7) . . . . ?
C6 C5 C10 C12 -95.3(6) . . . . ?
C6 C7 C8 C9 -2.2(8) . . . . ?
C7 C8 C9 C4 -0.6(7) . . . . ?
C7 C8 C9 C13 178.9(5) . . . . ?
C8 C9 C13 C14 82.4(5) . . . . ?
C8 C9 C13 C15 -41.2(6) . . . . ?
C9 C4 C5 C6 -3.7(7) . . . . ?
C9 C4 C5 C10 174.2(4) . . . . ?
C10 C5 C6 C7 -177.1(5) . . . . ?
C16 N3 C1 N1 -4.6(7) . . . . ?
C16 N3 C1 N2 175.4(4) . . . . ?
C16 N3 C3 C2 -175.0(4) . . . . ?
C16 C17 C18 C19 1.6(7) . . . . ?
C16 C17 C22 C23 -124.4(5) . . . . ?
C16 C17 C22 C24 110.0(6) . . . . ?
C16 C21 C25 C26 -130.2(6) . . . . ?
C16 C21 C25 C27 104.2(6) . . . . ?
C17 C16 C21 C20 2.5(7) . . . . ?
C17 C16 C21 C25 -174.2(5) . . . . ?
C17 C18 C19 C20 0.4(9) . . . . ?
C18 C17 C22 C23 53.3(6) . . . . ?
C18 C17 C22 C24 -72.2(7) . . . . ?
C18 C19 C20 C21 -1.1(10) . . . . ?
C19 C20 C21 C16 -0.4(9) . . . . ?
C19 C20 C21 C25 176.3(6) . . . . ?
C20 C21 C25 C26 53.3(8) . . . . ?
C20 C21 C25 C27 -72.2(7) . . . . ?
C21 C16 C17 C18 -3.2(7) . . . . ?
C21 C16 C17 C22 174.6(4) . . . . ?
C22 C17 C18 C19 -176.2(5) . . . . ?
C28 N5 C29 C30 -1.1(5) . . . . ?
C28 N5 C31 C32 103.3(5) . . . . ?
C28 N5 C31 C36 -75.3(5) . . . . ?
C28 N6 C30 C29 -0.6(5) . . . . ?
C28 N6 C43 C44 -79.6(6) . . . . ?
C28 N6 C43 C48 103.4(5) . . . . ?
C29 N5 C28 N4 176.0(5) . . . . ?
C29 N5 C28 N6 0.7(5) . . . . ?
C29 N5 C31 C32 -72.4(6) . . . . ?
C29 N5 C31 C36 109.1(5) . . . . ?
C30 N6 C28 N4 -176.1(4) . . . . ?
C30 N6 C28 N5 -0.1(5) . . . . ?
C30 N6 C43 C44 104.5(5) . . . . ?
C30 N6 C43 C48 -72.6(6) . . . . ?
C31 N5 C28 N4 -0.2(8) . . . . ?
C31 N5 C28 N6 -175.6(4) . . . . ?
C31 N5 C29 C30 175.1(4) . . . . ?
C31 C32 C33 C34 -0.2(7) . . . . ?
C31 C32 C37 C38 104.4(6) . . . . ?
C31 C32 C37 C39 -127.3(7) . . . . ?
C31 C32 C37 C39A -58.2(12) . . . . ?
C31 C36 C40 C41 159.8(5) . . . . ?
C31 C36 C40 C42 -76.6(6) . . . . ?
C32 C31 C36 C35 -2.7(6) . . . . ?
C32 C31 C36 C40 174.4(4) . . . . ?
C32 C33 C34 C35 -1.5(7) . . . . ?
C33 C32 C37 C38 -74.7(7) . . . . ?
C33 C32 C37 C39 53.6(8) . . . . ?
C33 C32 C37 C39A 122.7(11) . . . . ?
C33 C34 C35 C36 1.1(7) . . . . ?
C34 C35 C36 C31 0.9(6) . . . . ?
C34 C35 C36 C40 -176.1(4) . . . . ?
C35 C36 C40 C41 -23.3(7) . . . . ?
C35 C36 C40 C42 100.3(6) . . . . ?
C36 C31 C32 C33 2.3(6) . . . . ?
C36 C31 C32 C37 -176.8(4) . . . . ?
C37 C32 C33 C34 178.9(5) . . . . ?
C43 N6 C28 N4 7.5(7) . . . . ?
C43 N6 C28 N5 -176.4(4) . . . . ?
C43 N6 C30 C29 175.9(4) . . . . ?
C43 C44 C45 C46 0.0(7) . . . . ?
C43 C44 C49 C50 -123.2(6) . . . . ?
C43 C44 C49 C51 111.6(5) . . . . ?
C43 C48 C52 C53 -77.9(6) . . . . ?
C43 C48 C52 C54 159.5(5) . . . . ?
C44 C43 C48 C47 -2.2(7) . . . . ?
C44 C43 C48 C52 174.3(4) . . . . ?
C44 C45 C46 C47 -1.6(8) . . . . ?
C45 C44 C49 C50 57.5(7) . . . . ?
C45 C44 C49 C51 -67.8(6) . . . . ?
C45 C46 C47 C48 1.3(8) . . . . ?
C46 C47 C48 C43 0.6(7) . . . . ?
C46 C47 C48 C52 -176.0(5) . . . . ?
C47 C48 C52 C53 98.6(5) . . . . ?
C47 C48 C52 C54 -24.1(7) . . . . ?
C48 C43 C44 C45 1.9(7) . . . . ?
C48 C43 C44 C49 -177.4(4) . . . . ?
C49 C44 C45 C46 179.4(5) . . . . ?
C55 P1 N1 C1 97.2(4) . . . . ?
C55 P1 N4 C28 -80.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62(13)
2 0.38(13)

####################################################################### 
# 
# 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_p21n_a
_database_code_depnum_ccdc_archive 'CCDC 2244193'
loop_
_audit_author_name
_audit_author_address
'Loewe P.'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2018-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H73 N6 P'
_chemical_formula_sum            'C55 H73 N6 P'
_chemical_formula_weight         849.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9765(2)
_cell_length_b                   20.2016(4)
_cell_length_c                   20.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.9440(10)
_cell_angle_gamma                90
_cell_volume                     5131.20(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1119 before and 0.0558 after correction. The Ratio of minimum to maximum transmission is 0.6985. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.112
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73164
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_min         1.449
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9461
_reflns_number_total             12743
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         12743
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.037
_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)+(0.0736P)²+2.3079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1534
_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(C38A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(H41A)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(H41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=FVAR(1)
 Sof(C38A)=Sof(H38A)=Sof(C39B)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40B)=
 Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(2)
 Sof(C38B)=Sof(H38B)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=
 Sof(H40D)=Sof(H40E)=Sof(H40F)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C5(H5), C11(H11), C14(H14), C23(H23), C26(H26), C38B(H38B), C38A(H38A),
 C41(H41), C41(H41A), C50(H50), C53(H53)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C46(H46), C47(H47), C48(H48)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C39A(H39D,H39E,H39F), C39B(H39A,H39B,H39C), C40A(H40D,H40E,H40F),
 C40B(H40A,H40B,H40C), C42(H42A,H42B,H42C), C42A(H42D,H42E,H42F), C43(H43A,H43B,
 H43C), C43A(H43D,H43E,H43F), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.54271(3) 0.33519(2) 0.28194(2) 0.01698(10) Uani 1 1 d . . . . .
N1 N 0.43589(11) 0.38202(7) 0.24183(7) 0.0202(3) Uani 1 1 d . . . . .
N2 N 0.33982(11) 0.48142(7) 0.24372(7) 0.0204(3) Uani 1 1 d . . . . .
N3 N 0.49849(11) 0.47626(7) 0.31675(7) 0.0188(3) Uani 1 1 d . . . . .
N4 N 0.58352(11) 0.30051(7) 0.21691(7) 0.0191(3) Uani 1 1 d . . . . .
N5 N 0.52530(11) 0.18633(7) 0.22865(7) 0.0197(3) Uani 1 1 d . . . . .
N6 N 0.64621(11) 0.20424(7) 0.17398(8) 0.0217(3) Uani 1 1 d . . . . .
C1 C 0.42669(13) 0.43983(8) 0.26583(8) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.36040(14) 0.54260(9) 0.27590(9) 0.0222(4) Uani 1 1 d . . . . .
H2 H 0.3136 0.5796 0.2683 0.027 Uiso 1 1 calc R . . . .
C3 C 0.45658(14) 0.54050(9) 0.31906(9) 0.0222(4) Uani 1 1 d . . . . .
H3 H 0.4913 0.5761 0.3467 0.027 Uiso 1 1 calc R . . . .
C4 C 0.60400(13) 0.45541(8) 0.34687(8) 0.0183(3) Uani 1 1 d . . . . .
C5 C 0.64607(13) 0.40069(8) 0.31024(9) 0.0183(3) Uani 1 1 d . . . . .
H5 H 0.7039 0.3791 0.3461 0.022 Uiso 1 1 calc R . . . .
C6 C 0.70315(14) 0.43717(8) 0.26503(9) 0.0211(4) Uani 1 1 d . . . . .
C7 C 0.79995(14) 0.46225(9) 0.29764(10) 0.0243(4) Uani 1 1 d . . . . .
H7 H 0.8439 0.4783 0.2702 0.029 Uiso 1 1 calc R . . . .
C8 C 0.84080(14) 0.46633(9) 0.37032(10) 0.0265(4) Uani 1 1 d . . . . .
H8 H 0.9160 0.4631 0.3876 0.032 Uiso 1 1 calc R . . . .
C9 C 0.78285(14) 0.47436(9) 0.41728(9) 0.0249(4) Uani 1 1 d . . . . .
H9 H 0.8219 0.4742 0.4639 0.030 Uiso 1 1 calc R . . . .
C10 C 0.66932(14) 0.48301(9) 0.40405(9) 0.0211(4) Uani 1 1 d . . . . .
C11 C 0.62846(14) 0.52267(9) 0.45620(9) 0.0243(4) Uani 1 1 d . . . . .
H11 H 0.5489 0.5242 0.4399 0.029 Uiso 1 1 calc R . . . .
C12 C 0.65673(16) 0.48746(12) 0.52548(10) 0.0345(5) Uani 1 1 d . . . . .
H12A H 0.6244 0.4433 0.5205 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.6295 0.5132 0.5583 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.7344 0.4834 0.5419 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.66874(17) 0.59413(10) 0.46356(11) 0.0333(5) Uani 1 1 d . . . . .
H13A H 0.7464 0.5943 0.4817 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.6358 0.6180 0.4949 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.6498 0.6158 0.4188 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.65291(15) 0.44766(9) 0.18939(9) 0.0263(4) Uani 1 1 d . . . . .
H14 H 0.5877 0.4193 0.1759 0.032 Uiso 1 1 calc R . . . .
C15 C 0.61852(18) 0.51987(11) 0.17527(11) 0.0372(5) Uani 1 1 d . . . . .
H15A H 0.5685 0.5318 0.2023 0.056 Uiso 1 1 calc GR . . . .
H15B H 0.5836 0.5254 0.1266 0.056 Uiso 1 1 calc GR . . . .
H15C H 0.6814 0.5486 0.1880 0.056 Uiso 1 1 calc GR . . . .
C16 C 0.72805(18) 0.42711(11) 0.14638(11) 0.0362(5) Uani 1 1 d . . . . .
H16A H 0.7912 0.4557 0.1572 0.054 Uiso 1 1 calc GR . . . .
H16B H 0.6914 0.4315 0.0978 0.054 Uiso 1 1 calc GR . . . .
H16C H 0.7499 0.3810 0.1564 0.054 Uiso 1 1 calc GR . . . .
C17 C 0.23882(14) 0.46186(9) 0.20022(9) 0.0230(4) Uani 1 1 d . . . . .
C18 C 0.22084(16) 0.46854(10) 0.12960(10) 0.0291(4) Uani 1 1 d . . . . .
C19 C 0.12006(17) 0.45064(11) 0.08965(11) 0.0376(5) Uani 1 1 d . . . . .
H19 H 0.1048 0.4545 0.0414 0.045 Uiso 1 1 calc R . . . .
C20 C 0.04232(17) 0.42750(11) 0.11897(12) 0.0385(5) Uani 1 1 d . . . . .
H20 H -0.0258 0.4159 0.0907 0.046 Uiso 1 1 calc R . . . .
C21 C 0.06226(16) 0.42102(11) 0.18891(11) 0.0341(5) Uani 1 1 d . . . . .
H21 H 0.0079 0.4047 0.2083 0.041 Uiso 1 1 calc R . . . .
C22 C 0.16114(14) 0.43807(9) 0.23139(10) 0.0254(4) Uani 1 1 d . . . . .
C23 C 0.18640(14) 0.42875(10) 0.30841(10) 0.0266(4) Uani 1 1 d . . . . .
H23 H 0.2469 0.4591 0.3294 0.032 Uiso 1 1 calc R . . . .
C24 C 0.09444(17) 0.44596(12) 0.33927(12) 0.0395(5) Uani 1 1 d . . . . .
H24A H 0.0734 0.4921 0.3288 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.1171 0.4399 0.3889 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.0337 0.4169 0.3199 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.22419(18) 0.35813(11) 0.32780(11) 0.0372(5) Uani 1 1 d . . . . .
H25A H 0.1654 0.3272 0.3100 0.056 Uiso 1 1 calc GR . . . .
H25B H 0.2477 0.3543 0.3777 0.056 Uiso 1 1 calc GR . . . .
H25C H 0.2838 0.3476 0.3081 0.056 Uiso 1 1 calc GR . . . .
C26 C 0.30759(18) 0.49268(11) 0.09773(10) 0.0358(5) Uani 1 1 d . . . . .
H26 H 0.3652 0.5128 0.1349 0.043 Uiso 1 1 calc R . . . .
C27 C 0.2673(2) 0.54595(12) 0.04371(13) 0.0507(6) Uani 1 1 d . . . . .
H27A H 0.2153 0.5265 0.0046 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.3274 0.5640 0.0286 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.2332 0.5815 0.0633 0.076 Uiso 1 1 calc GR . . . .
C28 C 0.35641(19) 0.43487(12) 0.06795(12) 0.0428(5) Uani 1 1 d . . . . .
H28A H 0.3866 0.4030 0.1042 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.4129 0.4513 0.0482 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.3011 0.4132 0.0323 0.064 Uiso 1 1 calc GR . . . .
C29 C 0.58293(13) 0.23693(8) 0.20904(8) 0.0179(3) Uani 1 1 d . . . . .
C30 C 0.55588(15) 0.12523(9) 0.20777(10) 0.0266(4) Uani 1 1 d . . . . .
H30 H 0.5289 0.0832 0.2163 0.032 Uiso 1 1 calc R . . . .
C31 C 0.62939(15) 0.13611(9) 0.17384(10) 0.0271(4) Uani 1 1 d . . . . .
H31 H 0.6640 0.1035 0.1534 0.033 Uiso 1 1 calc R . . . .
C32 C 0.72001(15) 0.23451(9) 0.14100(10) 0.0266(4) Uani 1 1 d . . . . .
C33 C 0.68273(18) 0.25222(10) 0.07260(11) 0.0338(5) Uani 1 1 d . . . . .
C34 C 0.7580(2) 0.27564(11) 0.03982(13) 0.0456(6) Uani 1 1 d . . . . .
H34 H 0.7359 0.2880 -0.0070 0.055 Uiso 1 1 calc R . . . .
C35 C 0.8637(2) 0.28098(12) 0.07443(14) 0.0506(7) Uani 1 1 d . . . . .
H35 H 0.9137 0.2965 0.0511 0.061 Uiso 1 1 calc R . . . .
C36 C 0.89816(19) 0.26422(12) 0.14238(14) 0.0454(6) Uani 1 1 d . . . . .
H36 H 0.9714 0.2691 0.1655 0.054 Uiso 1 1 calc R . . . .
C37 C 0.82676(16) 0.24016(10) 0.17773(11) 0.0330(5) Uani 1 1 d . . . . .
C38B C 0.8642(5) 0.2177(3) 0.2553(3) 0.0262(11) Uani 0.729(11) 1 d . . P A 1
H38B H 0.8162 0.1811 0.2623 0.031 Uiso 0.729(11) 1 calc R . P A 1
C38A C 0.8586(17) 0.2338(8) 0.2441(10) 0.032(4) Uani 0.271(11) 1 d . U P A 2
H38A H 0.7930 0.2218 0.2587 0.039 Uiso 0.271(11) 1 calc R . P A 2
C39A C 0.8495(4) 0.2758(2) 0.2995(2) 0.0431(12) Uani 0.729(11) 1 d . . P A 1
H39D H 0.8964 0.3122 0.2937 0.065 Uiso 0.729(11) 1 calc GR . P A 1
H39E H 0.8675 0.2622 0.3475 0.065 Uiso 0.729(11) 1 calc GR . P A 1
H39F H 0.7751 0.2907 0.2857 0.065 Uiso 0.729(11) 1 calc GR . P A 1
C39B C 0.9074(15) 0.2930(5) 0.2896(6) 0.056(4) Uani 0.271(11) 1 d . . P A 2
H39A H 0.9735 0.3067 0.2786 0.084 Uiso 0.271(11) 1 calc GR . P A 2
H39B H 0.9231 0.2799 0.3377 0.084 Uiso 0.271(11) 1 calc GR . P A 2
H39C H 0.8567 0.3299 0.2813 0.084 Uiso 0.271(11) 1 calc GR . P A 2
C40A C 0.9795(4) 0.1925(3) 0.2777(2) 0.0460(11) Uani 0.729(11) 1 d . . P A 1
H40D H 0.9891 0.1564 0.2476 0.069 Uiso 0.729(11) 1 calc GR . P A 1
H40E H 0.9945 0.1763 0.3249 0.069 Uiso 0.729(11) 1 calc GR . P A 1
H40F H 1.0285 0.2287 0.2751 0.069 Uiso 0.729(11) 1 calc GR . P A 1
C40B C 0.9303(15) 0.1731(6) 0.2602(7) 0.050(4) Uani 0.271(11) 1 d . . P A 2
H40A H 0.8916 0.1342 0.2375 0.074 Uiso 0.271(11) 1 calc GR . P A 2
H40B H 0.9514 0.1658 0.3097 0.074 Uiso 0.271(11) 1 calc GR . P A 2
H40C H 0.9942 0.1802 0.2437 0.074 Uiso 0.271(11) 1 calc GR . P A 2
C41 C 0.56572(19) 0.24545(12) 0.03488(11) 0.0407(5) Uani 1 1 d . . . . .
H41 H 0.5257 0.2387 0.0704 0.049 Uiso 0.881(8) 1 calc R . P B 1
H41A H 0.5299 0.2117 0.0575 0.049 Uiso 0.119(8) 1 calc R . P B 2
C42 C 0.5194(3) 0.30812(17) -0.0052(3) 0.0657(12) Uani 0.881(8) 1 d . . P B 1
H42A H 0.5310 0.3462 0.0257 0.099 Uiso 0.881(8) 1 calc GR . P B 1
H42B H 0.4428 0.3022 -0.0252 0.099 Uiso 0.881(8) 1 calc GR . P B 1
H42C H 0.5550 0.3159 -0.0417 0.099 Uiso 0.881(8) 1 calc GR . P B 1
C42A C 0.5183(16) 0.3058(11) 0.0343(13) 0.036(5) Uani 0.119(8) 1 d . U P B 2
H42D H 0.5163 0.3176 0.0808 0.055 Uiso 0.119(8) 1 calc GR . P B 2
H42E H 0.4454 0.3039 0.0049 0.055 Uiso 0.119(8) 1 calc GR . P B 2
H42F H 0.5591 0.3392 0.0166 0.055 Uiso 0.119(8) 1 calc GR . P B 2
C43 C 0.5435(3) 0.18541(17) -0.01164(19) 0.0552(11) Uani 0.881(8) 1 d . . P B 1
H43A H 0.5805 0.1903 -0.0478 0.083 Uiso 0.881(8) 1 calc GR . P B 1
H43B H 0.4666 0.1817 -0.0321 0.083 Uiso 0.881(8) 1 calc GR . P B 1
H43C H 0.5690 0.1454 0.0150 0.083 Uiso 0.881(8) 1 calc GR . P B 1
C43A C 0.576(2) 0.2186(17) -0.0399(14) 0.061(8) Uani 0.119(8) 1 d . U P B 2
H43D H 0.6001 0.2548 -0.0644 0.091 Uiso 0.119(8) 1 calc GR . P B 2
H43E H 0.5060 0.2030 -0.0666 0.091 Uiso 0.119(8) 1 calc GR . P B 2
H43F H 0.6272 0.1821 -0.0332 0.091 Uiso 0.119(8) 1 calc GR . P B 2
C44 C 0.44295(14) 0.19153(8) 0.26430(9) 0.0204(3) Uani 1 1 d . . . . .
C45 C 0.33977(14) 0.20877(9) 0.22722(9) 0.0225(4) Uani 1 1 d . . . . .
C46 C 0.25990(15) 0.20620(9) 0.26194(10) 0.0279(4) Uani 1 1 d . . . . .
H46 H 0.1887 0.2173 0.2385 0.033 Uiso 1 1 calc R . . . .
C47 C 0.28270(16) 0.18784(10) 0.32973(11) 0.0331(5) Uani 1 1 d . . . . .
H47 H 0.2269 0.1856 0.3522 0.040 Uiso 1 1 calc R . . . .
C48 C 0.38527(17) 0.17268(10) 0.36520(10) 0.0324(4) Uani 1 1 d . . . . .
H48 H 0.3996 0.1607 0.4120 0.039 Uiso 1 1 calc R . . . .
C49 C 0.46871(15) 0.17463(9) 0.33331(10) 0.0256(4) Uani 1 1 d . . . . .
C50 C 0.58216(16) 0.15941(11) 0.37251(10) 0.0338(5) Uani 1 1 d . . . . .
H50 H 0.6300 0.1722 0.3430 0.041 Uiso 1 1 calc R . . . .
C51 C 0.6157(2) 0.20002(13) 0.43854(11) 0.0462(6) Uani 1 1 d . . . . .
H51A H 0.5997 0.2469 0.4282 0.069 Uiso 1 1 calc GR . . . .
H51B H 0.6924 0.1946 0.4587 0.069 Uiso 1 1 calc GR . . . .
H51C H 0.5764 0.1845 0.4709 0.069 Uiso 1 1 calc GR . . . .
C52 C 0.5971(2) 0.08524(12) 0.38746(13) 0.0515(6) Uani 1 1 d . . . . .
H52A H 0.5515 0.0714 0.4167 0.077 Uiso 1 1 calc GR . . . .
H52B H 0.6719 0.0764 0.4108 0.077 Uiso 1 1 calc GR . . . .
H52C H 0.5776 0.0605 0.3444 0.077 Uiso 1 1 calc GR . . . .
C53 C 0.31533(15) 0.22865(10) 0.15241(9) 0.0273(4) Uani 1 1 d . . . . .
H53 H 0.3809 0.2501 0.1449 0.033 Uiso 1 1 calc R . . . .
C54 C 0.22504(17) 0.27877(11) 0.13251(11) 0.0361(5) Uani 1 1 d . . . . .
H54A H 0.1575 0.2574 0.1332 0.054 Uiso 1 1 calc GR . . . .
H54B H 0.2207 0.2955 0.0865 0.054 Uiso 1 1 calc GR . . . .
H54C H 0.2388 0.3156 0.1651 0.054 Uiso 1 1 calc GR . . . .
C55 C 0.2921(2) 0.16765(13) 0.10654(12) 0.0512(6) Uani 1 1 d . . . . .
H55A H 0.3521 0.1367 0.1195 0.077 Uiso 1 1 calc GR . . . .
H55B H 0.2823 0.1810 0.0588 0.077 Uiso 1 1 calc GR . . . .
H55C H 0.2271 0.1461 0.1118 0.077 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.7016(15) . ?
P1 N4 1.6932(15) . ?
P1 C5 1.8659(17) . ?
N1 C1 1.282(2) . ?
N2 C1 1.385(2) . ?
N2 C2 1.391(2) . ?
N2 C17 1.433(2) . ?
N3 C1 1.407(2) . ?
N3 C3 1.413(2) . ?
N3 C4 1.412(2) . ?
N4 C29 1.294(2) . ?
N5 C29 1.384(2) . ?
N5 C30 1.395(2) . ?
N5 C44 1.440(2) . ?
N6 C29 1.384(2) . ?
N6 C31 1.393(2) . ?
N6 C32 1.438(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.327(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.510(2) . ?
C4 C10 1.366(2) . ?
C5 H5 1.0000 . ?
C5 C6 1.510(2) . ?
C6 C7 1.358(2) . ?
C6 C14 1.517(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.433(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.438(2) . ?
C10 C11 1.526(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.531(3) . ?
C11 C13 1.529(3) . ?
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 H14 1.0000 . ?
C14 C15 1.531(3) . ?
C14 C16 1.523(3) . ?
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 C18 1.395(3) . ?
C17 C22 1.405(3) . ?
C18 C19 1.396(3) . ?
C18 C26 1.516(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C22 C23 1.521(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.523(3) . ?
C23 C25 1.527(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.528(3) . ?
C26 C28 1.525(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.330(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(3) . ?
C32 C37 1.398(3) . ?
C33 C34 1.398(3) . ?
C33 C41 1.520(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(3) . ?
C37 C38B 1.587(7) . ?
C37 C38A 1.308(19) . ?
C38B H38B 1.0000 . ?
C38B C39A 1.519(7) . ?
C38B C40A 1.534(7) . ?
C38A H38A 1.0000 . ?
C38A C39B 1.54(2) . ?
C38A C40B 1.523(19) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C39B H39A 0.9800 . ?
C39B H39B 0.9800 . ?
C39B H39C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C40B H40A 0.9800 . ?
C40B H40B 0.9800 . ?
C40B H40C 0.9800 . ?
C41 H41 1.0000 . ?
C41 H41A 1.0000 . ?
C41 C42 1.540(4) . ?
C41 C42A 1.36(2) . ?
C41 C43 1.517(4) . ?
C41 C43A 1.65(3) . ?
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 1.400(2) . ?
C44 C49 1.394(3) . ?
C45 C46 1.396(3) . ?
C45 C53 1.520(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(3) . ?
C49 C50 1.513(3) . ?
C50 H50 1.0000 . ?
C50 C51 1.534(3) . ?
C50 C52 1.531(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.522(3) . ?
C53 C55 1.526(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
N1 P1 C5 100.67(7) . . ?
N4 P1 N1 103.78(7) . . ?
N4 P1 C5 100.84(7) . . ?
C1 N1 P1 117.99(12) . . ?
C1 N2 C2 110.23(14) . . ?
C1 N2 C17 124.79(14) . . ?
C2 N2 C17 124.60(14) . . ?
C1 N3 C3 108.49(14) . . ?
C1 N3 C4 123.09(14) . . ?
C4 N3 C3 126.77(14) . . ?
C29 N4 P1 120.90(12) . . ?
C29 N5 C30 110.45(14) . . ?
C29 N5 C44 128.02(14) . . ?
C30 N5 C44 121.52(15) . . ?
C29 N6 C31 111.03(15) . . ?
C29 N6 C32 126.15(14) . . ?
C31 N6 C32 122.82(15) . . ?
N1 C1 N2 125.29(15) . . ?
N1 C1 N3 130.22(15) . . ?
N2 C1 N3 104.46(14) . . ?
N2 C2 H2 125.8 . . ?
C3 C2 N2 108.34(15) . . ?
C3 C2 H2 125.8 . . ?
N3 C3 H3 125.9 . . ?
C2 C3 N3 108.20(15) . . ?
C2 C3 H3 125.9 . . ?
N3 C4 C5 116.06(14) . . ?
C10 C4 N3 124.43(15) . . ?
C10 C4 C5 119.46(15) . . ?
P1 C5 H5 105.1 . . ?
C4 C5 P1 110.35(11) . . ?
C4 C5 H5 105.1 . . ?
C4 C5 C6 103.70(13) . . ?
C6 C5 P1 125.86(12) . . ?
C6 C5 H5 105.1 . . ?
C5 C6 C14 122.03(15) . . ?
C7 C6 C5 115.08(16) . . ?
C7 C6 C14 122.82(16) . . ?
C6 C7 H7 117.5 . . ?
C6 C7 C8 124.90(17) . . ?
C8 C7 H7 117.5 . . ?
C7 C8 H8 116.6 . . ?
C9 C8 C7 126.74(17) . . ?
C9 C8 H8 116.6 . . ?
C8 C9 H9 116.4 . . ?
C8 C9 C10 127.29(17) . . ?
C10 C9 H9 116.4 . . ?
C4 C10 C9 119.37(16) . . ?
C4 C10 C11 123.45(15) . . ?
C9 C10 C11 117.17(15) . . ?
C10 C11 H11 107.5 . . ?
C10 C11 C12 110.29(16) . . ?
C10 C11 C13 113.09(15) . . ?
C12 C11 H11 107.5 . . ?
C13 C11 H11 107.5 . . ?
C13 C11 C12 110.74(16) . . ?
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 . . ?
C6 C14 H14 108.0 . . ?
C6 C14 C15 110.51(16) . . ?
C6 C14 C16 111.59(16) . . ?
C15 C14 H14 108.0 . . ?
C16 C14 H14 108.0 . . ?
C16 C14 C15 110.59(16) . . ?
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 . . ?
C18 C17 N2 119.23(16) . . ?
C18 C17 C22 122.97(17) . . ?
C22 C17 N2 117.79(16) . . ?
C17 C18 C19 116.95(19) . . ?
C17 C18 C26 121.44(17) . . ?
C19 C18 C26 121.59(18) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.72(19) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.7(2) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C23 120.90(16) . . ?
C21 C22 C17 117.43(18) . . ?
C21 C22 C23 121.62(17) . . ?
C22 C23 H23 107.3 . . ?
C22 C23 C24 114.10(16) . . ?
C22 C23 C25 110.46(16) . . ?
C24 C23 H23 107.3 . . ?
C24 C23 C25 109.96(17) . . ?
C25 C23 H23 107.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26 107.7 . . ?
C18 C26 C27 112.15(19) . . ?
C18 C26 C28 110.62(18) . . ?
C27 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C28 C26 C27 110.88(18) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 N5 133.18(16) . . ?
N4 C29 N6 123.46(15) . . ?
N5 C29 N6 103.35(14) . . ?
N5 C30 H30 126.0 . . ?
C31 C30 N5 107.97(16) . . ?
C31 C30 H30 126.0 . . ?
N6 C31 H31 126.4 . . ?
C30 C31 N6 107.16(16) . . ?
C30 C31 H31 126.4 . . ?
C33 C32 N6 118.02(17) . . ?
C33 C32 C37 123.46(18) . . ?
C37 C32 N6 118.34(18) . . ?
C32 C33 C34 117.0(2) . . ?
C32 C33 C41 121.55(18) . . ?
C34 C33 C41 121.4(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(2) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(2) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(2) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C38B 120.8(3) . . ?
C36 C37 C32 116.9(2) . . ?
C36 C37 C38B 122.2(3) . . ?
C38A C37 C32 123.1(9) . . ?
C38A C37 C36 119.1(9) . . ?
C37 C38B H38B 108.0 . . ?
C39A C38B C37 108.0(4) . . ?
C39A C38B H38B 108.0 . . ?
C39A C38B C40A 110.1(4) . . ?
C40A C38B C37 114.5(5) . . ?
C40A C38B H38B 108.0 . . ?
C37 C38A H38A 105.2 . . ?
C37 C38A C39B 120.7(12) . . ?
C37 C38A C40B 108.2(15) . . ?
C39B C38A H38A 105.2 . . ?
C40B C38A H38A 105.2 . . ?
C40B C38A C39B 111.2(13) . . ?
C38B C39A H39D 109.5 . . ?
C38B C39A H39E 109.5 . . ?
C38B C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38A C39B H39A 109.5 . . ?
C38A C39B H39B 109.5 . . ?
C38A C39B H39C 109.5 . . ?
H39A C39B H39B 109.5 . . ?
H39A C39B H39C 109.5 . . ?
H39B C39B H39C 109.5 . . ?
C38B C40A H40D 109.5 . . ?
C38B C40A H40E 109.5 . . ?
C38B C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C38A C40B H40A 109.5 . . ?
C38A C40B H40B 109.5 . . ?
C38A C40B H40C 109.5 . . ?
H40A C40B H40B 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
C33 C41 H41 106.7 . . ?
C33 C41 H41A 110.7 . . ?
C33 C41 C42 113.2(2) . . ?
C33 C41 C43A 100.7(10) . . ?
C42 C41 H41 106.7 . . ?
C42A C41 C33 108.3(10) . . ?
C42A C41 H41A 110.7 . . ?
C42A C41 C43A 115.4(13) . . ?
C43 C41 C33 112.9(2) . . ?
C43 C41 H41 106.7 . . ?
C43 C41 C42 110.1(2) . . ?
C43A C41 H41A 110.7 . . ?
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 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 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 C43A H43D 109.5 . . ?
C41 C43A H43E 109.5 . . ?
C41 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C45 C44 N5 118.68(15) . . ?
C49 C44 N5 117.93(16) . . ?
C49 C44 C45 123.24(16) . . ?
C44 C45 C53 121.70(16) . . ?
C46 C45 C44 116.88(17) . . ?
C46 C45 C53 121.42(16) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.04(18) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.72(18) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.90(18) . . ?
C49 C48 H48 119.6 . . ?
C44 C49 C48 117.19(17) . . ?
C44 C49 C50 121.70(17) . . ?
C48 C49 C50 121.11(17) . . ?
C49 C50 H50 107.7 . . ?
C49 C50 C51 111.58(18) . . ?
C49 C50 C52 111.06(18) . . ?
C51 C50 H50 107.7 . . ?
C52 C50 H50 107.7 . . ?
C52 C50 C51 110.98(18) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C53 H53 107.4 . . ?
C45 C53 C54 112.84(16) . . ?
C45 C53 C55 110.58(17) . . ?
C54 C53 H53 107.4 . . ?
C54 C53 C55 111.00(17) . . ?
C55 C53 H53 107.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_olex2_date_sample_data_collection 2018-02-18
_olex2_date_sample_submission    2018-02-18
_olex2_submission_original_sample_id maw180218
_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_p-1
_database_code_depnum_ccdc_archive 'CCDC 2244194'
loop_
_audit_author_name
_audit_author_address
'Loewe P.'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2022-06-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H74 N6 P, 1(C F3 O3 S)'
_chemical_formula_sum            'C56 H74 F3 N6 O3 P S'
_chemical_formula_weight         999.24
_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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1219(2)
_cell_length_b                   21.3779(3)
_cell_length_c                   22.6000(3)
_cell_angle_alpha                106.5338(7)
_cell_angle_beta                 90.8992(7)
_cell_angle_gamma                91.4357(7)
_cell_volume                     5611.07(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1013 before and 0.0315 after correction.
The Ratio of minimum to maximum transmission is 0.8166.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            74124
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         0.994
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17523
_reflns_number_total             23011
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1485
_refine_ls_number_reflns         23011
_refine_ls_number_restraints     555
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.029
_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)+(0.0587P)²+5.3178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1390
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S2B-O4B = S2B-O6B = S2B-O5B
 1.44 with sigma of 0.02
 C112-F4 \\sim C112-F5 \\sim C112-F6
 with sigma of 0.02
 S2-O6 \\sim S2-O5 \\sim S2-O4
 with sigma of 0.02
 C114-F5B \\sim C114-F4B \\sim C114-F6B
 with sigma of 0.02
 S2B-O6B \\sim S2B-O5B \\sim S2B-O4B
 with sigma of 0.02
 F6B-C114 \\sim F5B-C114 \\sim F4B-C114
 with sigma of 0.02
 F5B-F4B \\sim F4B-F6B \\sim F6B-F5B
 with sigma of 0.02
 C113-F5C \\sim C113-F6C \\sim C113-F4C
 with sigma of 0.02
 S2C-O6C \\sim S2C-O5C \\sim S2C-O4C
 with sigma of 0.02
 S2B-C114 \\sim S2C-C113 \\sim S2-C112
 with sigma of 0.02
 F4C-C113 \\sim F5C-C113 \\sim F6C-C113
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C114 \\sim F5B \\sim F4B \\sim F6B \\sim S2B \\sim O6B \\sim O5B \\sim O4B:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C113 \\sim C112 \\sim F4 \\sim F5 \\sim F6 \\sim S2 \\sim O6 \\sim O5 \\sim O4
\\sim S2C \\sim C114 \\sim S2B \\sim O4B \\sim F4C \\sim F6C \\sim O4C \\sim
F4B \\sim O6C \\sim O5B \\sim O5C \\sim F5C \\sim F5B \\sim F6B \\sim O6B:
within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.9A
4. Others
 Sof(H26A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=
 Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=FVAR(1)
 Sof(H81A)=Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=1-FVAR(2)
 Sof(H81)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(2)
 Fixed Sof: C112(0.71) F4(0.71) F5(0.71) F6(0.71) S2(0.71) O6(0.71) O5(0.71)
 O4(0.71) C114(0.14) F5B(0.14) F4B(0.14) F6B(0.14) S2B(0.14) O6B(0.14)
 O5B(0.14) O4B(0.14) C113(0.15) F5C(0.15) F6C(0.15) F4C(0.15) S2C(0.15)
 O6C(0.15) O5C(0.15) O4C(0.15)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C26(H26A), C38(H38), C41(H41),
 C50(H50), C53(H53), C66(H66), C69(H69), C78(H78), C81(H81), C81(H81A),
 C93(H93), C96(H96), C105(H105), C108(H108)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C46(H46), C47(H47), C48(H48),
  C58(H58), C59(H59), C62(H62), C63(H63), C64(H64), C74(H74), C75(H75),
 C76(H76), C85(H85), C86(H86), C89(H89), C90(H90), C91(H91), C101(H101),
 C102(H102), C103(H103)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C),
 C27A(H27D,H27E,H27F), C28(H28A,H28B,H28C), C28A(H28D,H28E,H28F), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C83(H83A,
 H83B,H83C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C97(H97A,H97B,H97C),
 C98(H98A,H98B,H98C), C106(H10A,H10B,H10C), C107(H10D,H10E,H10F), C109(H10G,
 H10H,H10I), C110(H11A,H11B,H11C), C82A(H82D,H82E,H82F)
;
_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
P1 P 0.80867(4) 0.28053(3) 0.50242(2) 0.01789(12) Uani 1 1 d . . . . .
N1 N 0.74672(14) 0.21744(8) 0.46164(8) 0.0175(4) Uani 1 1 d . . . . .
N2 N 0.56658(14) 0.23912(8) 0.42424(8) 0.0193(4) Uani 1 1 d . . . . .
N3 N 0.64711(14) 0.15047(8) 0.37558(8) 0.0188(4) Uani 1 1 d . . . . .
N4 N 0.85285(14) 0.26983(9) 0.56416(8) 0.0199(4) Uani 1 1 d . . . . .
N5 N 0.94378(14) 0.32220(8) 0.65946(7) 0.0175(4) Uani 1 1 d . . . . .
N6 N 1.04963(14) 0.29493(8) 0.58031(7) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.8331(2) 0.34669(13) 0.48291(15) 0.0383(6) Uani 1 1 d . . . . .
C2 C 0.65943(16) 0.20567(9) 0.42347(9) 0.0137(4) Uani 1 1 d . . . . .
C3 C 0.49534(18) 0.20398(10) 0.37635(10) 0.0233(5) Uani 1 1 d . . . . .
H3 H 0.424446 0.216828 0.366627 0.028 Uiso 1 1 calc R U . . .
C4 C 0.54446(18) 0.14953(11) 0.34694(10) 0.0234(5) Uani 1 1 d . . . . .
H4 H 0.514990 0.116082 0.312660 0.028 Uiso 1 1 calc R U . . .
C5 C 0.54902(17) 0.30256(10) 0.46683(10) 0.0204(4) Uani 1 1 d . . . . .
C6 C 0.55838(18) 0.35712(11) 0.44457(10) 0.0232(5) Uani 1 1 d . . . . .
C7 C 0.5502(2) 0.41808(11) 0.48725(11) 0.0288(5) Uani 1 1 d . . . . .
H7 H 0.557154 0.456425 0.474140 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5318(2) 0.42327(12) 0.54900(11) 0.0311(5) Uani 1 1 d . . . . .
H8 H 0.526659 0.465248 0.577692 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5209(2) 0.36811(12) 0.56932(11) 0.0289(5) Uani 1 1 d . . . . .
H9 H 0.507174 0.372797 0.611613 0.035 Uiso 1 1 calc R U . . .
C10 C 0.52965(18) 0.30594(11) 0.52861(10) 0.0235(5) Uani 1 1 d . . . . .
C11 C 0.5744(2) 0.35181(11) 0.37690(11) 0.0292(5) Uani 1 1 d . . . . .
H11 H 0.602427 0.307418 0.356596 0.035 Uiso 1 1 calc R U . . .
C12 C 0.6564(2) 0.40211(13) 0.36482(13) 0.0392(6) Uani 1 1 d . . . . .
H12A H 0.625103 0.445572 0.378124 0.059 Uiso 1 1 calc R U . . .
H12B H 0.671368 0.390909 0.320605 0.059 Uiso 1 1 calc R U . . .
H12C H 0.725430 0.402050 0.388009 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4625(2) 0.35748(14) 0.34626(12) 0.0377(6) Uani 1 1 d . . . . .
H13A H 0.410675 0.323952 0.352114 0.057 Uiso 1 1 calc R U . . .
H13B H 0.472179 0.351303 0.302016 0.057 Uiso 1 1 calc R U . . .
H13C H 0.433402 0.400797 0.365112 0.057 Uiso 1 1 calc R U . . .
C14 C 0.51325(19) 0.24488(12) 0.54976(10) 0.0270(5) Uani 1 1 d . . . . .
H14 H 0.554728 0.208990 0.521500 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3920(2) 0.22415(17) 0.54482(18) 0.0600(10) Uani 1 1 d . . . . .
H15A H 0.349310 0.259227 0.571188 0.090 Uiso 1 1 calc R U . . .
H15B H 0.382522 0.184627 0.558201 0.090 Uiso 1 1 calc R U . . .
H15C H 0.365955 0.215209 0.501866 0.090 Uiso 1 1 calc R U . . .
C16 C 0.5560(2) 0.25345(15) 0.61586(12) 0.0414(7) Uani 1 1 d . . . . .
H16A H 0.633137 0.269260 0.619825 0.062 Uiso 1 1 calc R U . . .
H16B H 0.551035 0.211416 0.625157 0.062 Uiso 1 1 calc R U . . .
H16C H 0.511238 0.285151 0.644865 0.062 Uiso 1 1 calc R U . . .
C17 C 0.73102(18) 0.10233(10) 0.35773(9) 0.0195(4) Uani 1 1 d . . . . .
C18 C 0.7153(2) 0.04304(10) 0.37197(10) 0.0248(5) Uani 1 1 d . . . . .
C19 C 0.7997(2) -0.00061(11) 0.35605(10) 0.0291(5) Uani 1 1 d . . . . .
H19 H 0.792771 -0.041433 0.364784 0.035 Uiso 1 1 calc R U . . .
C20 C 0.8940(2) 0.01330(12) 0.32783(11) 0.0313(5) Uani 1 1 d . . . . .
H20 H 0.950874 -0.017524 0.318173 0.038 Uiso 1 1 calc R U . . .
C21 C 0.90588(19) 0.07188(12) 0.31360(10) 0.0273(5) Uani 1 1 d . . . . .
H21 H 0.970509 0.080867 0.293838 0.033 Uiso 1 1 calc R U . . .
C22 C 0.82346(18) 0.11783(11) 0.32813(10) 0.0223(5) Uani 1 1 d . . . . .
C23 C 0.6166(2) 0.02955(12) 0.40651(12) 0.0313(5) Uani 1 1 d . . . . .
H23 H 0.555988 0.057972 0.399999 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6431(3) 0.04743(17) 0.47541(13) 0.0557(9) Uani 1 1 d . . . . .
H24A H 0.699682 0.018636 0.483293 0.084 Uiso 1 1 calc R U . . .
H24B H 0.576205 0.042323 0.497574 0.084 Uiso 1 1 calc R U . . .
H24C H 0.670610 0.092861 0.489756 0.084 Uiso 1 1 calc R U . . .
C25 C 0.5747(3) -0.04148(14) 0.38271(15) 0.0503(8) Uani 1 1 d . . . . .
H25A H 0.568521 -0.054126 0.337535 0.075 Uiso 1 1 calc R U . . .
H25B H 0.502033 -0.046014 0.399761 0.075 Uiso 1 1 calc R U . . .
H25C H 0.626548 -0.069793 0.395586 0.075 Uiso 1 1 calc R U . . .
C26 C 0.83285(19) 0.18119(11) 0.31025(10) 0.0238(5) Uani 1 1 d . . . . .
H26 H 0.767584 0.208289 0.325720 0.029 Uiso 0.694(9) 1 calc R U P A 1
H26A H 0.803213 0.217025 0.344502 0.029 Uiso 0.306(9) 1 calc R U P A 2
C27 C 0.9403(3) 0.2199(2) 0.3389(2) 0.0307(11) Uani 0.694(9) 1 d . . P A 1
H27A H 0.941873 0.226603 0.383664 0.046 Uiso 0.694(9) 1 calc R U P A 1
H27B H 0.942257 0.262338 0.330323 0.046 Uiso 0.694(9) 1 calc R U P A 1
H27C H 1.004561 0.195193 0.320839 0.046 Uiso 0.694(9) 1 calc R U P A 1
C27A C 0.9453(9) 0.2003(8) 0.2978(9) 0.066(4) Uani 0.306(9) 1 d . . P A 2
H27D H 0.994592 0.199833 0.332471 0.098 Uiso 0.306(9) 1 calc R U P A 2
H27E H 0.945476 0.244399 0.292852 0.098 Uiso 0.306(9) 1 calc R U P A 2
H27F H 0.970805 0.169571 0.259937 0.098 Uiso 0.306(9) 1 calc R U P A 2
C28 C 0.8358(5) 0.1659(2) 0.24044(16) 0.0365(13) Uani 0.694(9) 1 d . . P A 1
H28A H 0.900317 0.139860 0.225260 0.055 Uiso 0.694(9) 1 calc R U P A 1
H28B H 0.840635 0.206748 0.228938 0.055 Uiso 0.694(9) 1 calc R U P A 1
H28C H 0.768453 0.141250 0.222079 0.055 Uiso 0.694(9) 1 calc R U P A 1
C28A C 0.7579(12) 0.1731(6) 0.2505(5) 0.055(4) Uani 0.306(9) 1 d . . P A 2
H28D H 0.682797 0.159637 0.258085 0.082 Uiso 0.306(9) 1 calc R U P A 2
H28E H 0.788289 0.139934 0.215828 0.082 Uiso 0.306(9) 1 calc R U P A 2
H28F H 0.756028 0.214875 0.240649 0.082 Uiso 0.306(9) 1 calc R U P A 2
C29 C 0.94285(17) 0.29564(9) 0.59751(9) 0.0163(4) Uani 1 1 d . . . . .
C30 C 1.05176(17) 0.33848(10) 0.68097(9) 0.0194(4) Uani 1 1 d . . . . .
H30 H 1.074855 0.358023 0.722661 0.023 Uiso 1 1 calc R U . . .
C31 C 1.11696(17) 0.32166(10) 0.63241(9) 0.0187(4) Uani 1 1 d . . . . .
H31 H 1.195066 0.326916 0.633166 0.022 Uiso 1 1 calc R U . . .
C32 C 0.84676(18) 0.33320(11) 0.69689(9) 0.0203(4) Uani 1 1 d . . . . .
C33 C 0.81233(19) 0.28449(12) 0.72303(10) 0.0264(5) Uani 1 1 d . . . . .
C34 C 0.7185(2) 0.29663(13) 0.75911(11) 0.0332(6) Uani 1 1 d . . . . .
H34 H 0.692810 0.264978 0.778259 0.040 Uiso 1 1 calc R U . . .
C35 C 0.6625(2) 0.35365(13) 0.76747(11) 0.0342(6) Uani 1 1 d . . . . .
H35 H 0.597974 0.360455 0.791503 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6995(2) 0.40105(12) 0.74114(11) 0.0320(5) Uani 1 1 d . . . . .
H36 H 0.660335 0.440250 0.747423 0.038 Uiso 1 1 calc R U . . .
C37 C 0.79387(19) 0.39191(11) 0.70542(10) 0.0257(5) Uani 1 1 d . . . . .
C38 C 0.8706(2) 0.21993(14) 0.71044(13) 0.0390(6) Uani 1 1 d . . . . .
H38 H 0.944668 0.226339 0.693818 0.047 Uiso 1 1 calc R U . . .
C39 C 0.8086(3) 0.16656(13) 0.66115(14) 0.0460(7) Uani 1 1 d . . . . .
H39A H 0.735342 0.158920 0.676006 0.069 Uiso 1 1 calc R U . . .
H39B H 0.849840 0.126227 0.652277 0.069 Uiso 1 1 calc R U . . .
H39C H 0.800553 0.180158 0.623436 0.069 Uiso 1 1 calc R U . . .
C40 C 0.8901(3) 0.1995(2) 0.76948(17) 0.0660(10) Uani 1 1 d . . . . .
H40A H 0.926726 0.235624 0.800972 0.099 Uiso 1 1 calc R U . . .
H40B H 0.936828 0.161350 0.760422 0.099 Uiso 1 1 calc R U . . .
H40C H 0.819076 0.188498 0.784751 0.099 Uiso 1 1 calc R U . . .
C41 C 0.8408(2) 0.44539(11) 0.68039(12) 0.0334(6) Uani 1 1 d . . . . .
H41 H 0.892672 0.424857 0.646937 0.040 Uiso 1 1 calc R U . . .
C42 C 0.7538(3) 0.47854(15) 0.65276(15) 0.0508(8) Uani 1 1 d . . . . .
H42A H 0.710228 0.445659 0.621416 0.076 Uiso 1 1 calc R U . . .
H42B H 0.789358 0.509320 0.633605 0.076 Uiso 1 1 calc R U . . .
H42C H 0.705128 0.502177 0.685285 0.076 Uiso 1 1 calc R U . . .
C43 C 0.9075(3) 0.49520(14) 0.73121(18) 0.0566(9) Uani 1 1 d . . . . .
H43A H 0.857833 0.518036 0.763559 0.085 Uiso 1 1 calc R U . . .
H43B H 0.944596 0.526856 0.713673 0.085 Uiso 1 1 calc R U . . .
H43C H 0.962747 0.472634 0.748952 0.085 Uiso 1 1 calc R U . . .
C44 C 1.09060(17) 0.26683(10) 0.51903(9) 0.0193(4) Uani 1 1 d . . . . .
C45 C 1.13607(17) 0.30910(11) 0.48793(10) 0.0220(5) Uani 1 1 d . . . . .
C46 C 1.18468(19) 0.28050(12) 0.43157(10) 0.0275(5) Uani 1 1 d . . . . .
H46 H 1.218583 0.307530 0.409746 0.033 Uiso 1 1 calc R U . . .
C47 C 1.18437(19) 0.21359(13) 0.40695(11) 0.0308(5) Uani 1 1 d . . . . .
H47 H 1.217820 0.195113 0.368408 0.037 Uiso 1 1 calc R U . . .
C48 C 1.13593(19) 0.17326(12) 0.43778(11) 0.0283(5) Uani 1 1 d . . . . .
H48 H 1.134709 0.127349 0.419502 0.034 Uiso 1 1 calc R U . . .
C49 C 1.08867(18) 0.19856(11) 0.49529(10) 0.0236(5) Uani 1 1 d . . . . .
C50 C 1.13507(19) 0.38300(11) 0.51293(11) 0.0266(5) Uani 1 1 d . . . . .
H50 H 1.081327 0.394262 0.547211 0.032 Uiso 1 1 calc R U . . .
C51 C 1.0985(2) 0.41525(13) 0.46368(13) 0.0389(6) Uani 1 1 d . . . . .
H51A H 1.155504 0.410213 0.432545 0.058 Uiso 1 1 calc R U . . .
H51B H 1.087376 0.461786 0.483095 0.058 Uiso 1 1 calc R U . . .
H51C H 1.029181 0.394388 0.443911 0.058 Uiso 1 1 calc R U . . .
C52 C 1.2492(2) 0.41075(13) 0.53942(13) 0.0382(6) Uani 1 1 d . . . . .
H52A H 1.271042 0.391436 0.572135 0.057 Uiso 1 1 calc R U . . .
H52B H 1.246125 0.458242 0.556505 0.057 Uiso 1 1 calc R U . . .
H52C H 1.303290 0.400304 0.506537 0.057 Uiso 1 1 calc R U . . .
C53 C 1.0415(2) 0.15274(11) 0.52961(11) 0.0268(5) Uani 1 1 d . . . . .
H53 H 1.007747 0.179787 0.568242 0.032 Uiso 1 1 calc R U . . .
C54 C 1.1331(2) 0.11344(14) 0.54795(14) 0.0443(7) Uani 1 1 d . . . . .
H54A H 1.168730 0.087389 0.510747 0.066 Uiso 1 1 calc R U . . .
H54B H 1.101328 0.084384 0.570250 0.066 Uiso 1 1 calc R U . . .
H54C H 1.187933 0.143357 0.574601 0.066 Uiso 1 1 calc R U . . .
C55 C 0.9521(2) 0.10635(12) 0.49179(13) 0.0396(6) Uani 1 1 d . . . . .
H55A H 0.894139 0.131647 0.479567 0.059 Uiso 1 1 calc R U . . .
H55B H 0.920230 0.079977 0.516698 0.059 Uiso 1 1 calc R U . . .
H55C H 0.984428 0.077592 0.454794 0.059 Uiso 1 1 calc R U . . .
P2 P 0.22290(4) 0.26604(2) -0.00823(2) 0.01528(11) Uani 1 1 d . . . . .
N7 N 0.28479(14) 0.29235(8) 0.05557(8) 0.0178(4) Uani 1 1 d . . . . .
N8 N 0.36760(14) 0.35056(8) 0.15010(7) 0.0155(3) Uani 1 1 d . . . . .
N9 N 0.34571(14) 0.40714(8) 0.08508(7) 0.0159(3) Uani 1 1 d . . . . .
N10 N 0.25664(14) 0.19376(8) -0.04090(8) 0.0181(4) Uani 1 1 d . . . . .
N11 N 0.22466(14) 0.12026(8) -0.14155(7) 0.0162(3) Uani 1 1 d . . . . .
N12 N 0.09600(14) 0.12251(8) -0.07543(8) 0.0171(4) Uani 1 1 d . . . . .
C56 C 0.1344(2) 0.30325(12) -0.03964(11) 0.0260(5) Uani 1 1 d . . . . .
C57 C 0.32672(16) 0.34700(9) 0.09288(9) 0.0144(4) Uani 1 1 d . . . . .
C58 C 0.41516(17) 0.41232(10) 0.17715(9) 0.0185(4) Uani 1 1 d . . . . .
H58 H 0.450398 0.426967 0.216725 0.022 Uiso 1 1 calc R U . . .
C59 C 0.40197(17) 0.44714(10) 0.13700(9) 0.0181(4) Uani 1 1 d . . . . .
H59 H 0.426431 0.491088 0.142769 0.022 Uiso 1 1 calc R U . . .
C60 C 0.37558(18) 0.29491(9) 0.17384(9) 0.0184(4) Uani 1 1 d . . . . .
C61 C 0.28821(19) 0.27995(10) 0.20734(9) 0.0217(5) Uani 1 1 d . . . . .
C62 C 0.2985(2) 0.22478(11) 0.22827(10) 0.0292(5) Uani 1 1 d . . . . .
H62 H 0.240252 0.212301 0.250559 0.035 Uiso 1 1 calc R U . . .
C63 C 0.3917(2) 0.18833(11) 0.21710(11) 0.0348(6) Uani 1 1 d . . . . .
H63 H 0.397131 0.151093 0.231869 0.042 Uiso 1 1 calc R U . . .
C64 C 0.4772(2) 0.20517(12) 0.18475(12) 0.0354(6) Uani 1 1 d . . . . .
H64 H 0.541444 0.179789 0.178120 0.042 Uiso 1 1 calc R U . . .
C65 C 0.47103(19) 0.25875(11) 0.16159(10) 0.0257(5) Uani 1 1 d . . . . .
C66 C 0.18484(19) 0.31969(11) 0.21907(10) 0.0253(5) Uani 1 1 d . . . . .
H66 H 0.200155 0.361264 0.208294 0.030 Uiso 1 1 calc R U . . .
C67 C 0.0889(2) 0.28322(15) 0.17781(12) 0.0411(6) Uani 1 1 d . . . . .
H67A H 0.071117 0.242756 0.188304 0.062 Uiso 1 1 calc R U . . .
H67B H 0.109949 0.272774 0.134466 0.062 Uiso 1 1 calc R U . . .
H67C H 0.024259 0.310758 0.184198 0.062 Uiso 1 1 calc R U . . .
C68 C 0.1534(2) 0.33729(12) 0.28722(11) 0.0321(5) Uani 1 1 d . . . . .
H68A H 0.213870 0.363044 0.312852 0.048 Uiso 1 1 calc R U . . .
H68B H 0.139940 0.297188 0.299161 0.048 Uiso 1 1 calc R U . . .
H68C H 0.086440 0.362862 0.293171 0.048 Uiso 1 1 calc R U . . .
C69 C 0.5615(2) 0.27429(12) 0.12195(12) 0.0333(6) Uani 1 1 d . . . . .
H69 H 0.545955 0.317585 0.115393 0.040 Uiso 1 1 calc R U . . .
C70 C 0.5584(2) 0.22339(14) 0.05848(12) 0.0406(6) Uani 1 1 d . . . . .
H70A H 0.484132 0.220663 0.039930 0.061 Uiso 1 1 calc R U . . .
H70B H 0.577056 0.180727 0.063248 0.061 Uiso 1 1 calc R U . . .
H70C H 0.611853 0.236250 0.031703 0.061 Uiso 1 1 calc R U . . .
C71 C 0.6759(2) 0.27969(15) 0.15268(15) 0.0506(8) Uani 1 1 d . . . . .
H71A H 0.694999 0.237258 0.157853 0.076 Uiso 1 1 calc R U . . .
H71B H 0.675567 0.312280 0.193175 0.076 Uiso 1 1 calc R U . . .
H71C H 0.730450 0.293003 0.126717 0.076 Uiso 1 1 calc R U . . .
C72 C 0.31467(18) 0.42624(10) 0.03117(9) 0.0203(4) Uani 1 1 d . . . . .
C73 C 0.2242(2) 0.46639(11) 0.03532(11) 0.0273(5) Uani 1 1 d . . . . .
C74 C 0.1946(3) 0.48266(12) -0.01816(13) 0.0420(7) Uani 1 1 d . . . . .
H74 H 0.133174 0.509477 -0.017810 0.050 Uiso 1 1 calc R U . . .
C75 C 0.2532(3) 0.46041(13) -0.07177(12) 0.0506(9) Uani 1 1 d . . . . .
H75 H 0.230772 0.471596 -0.107821 0.061 Uiso 1 1 calc R U . . .
C76 C 0.3434(3) 0.42243(12) -0.07355(11) 0.0405(7) Uani 1 1 d . . . . .
H76 H 0.383491 0.408596 -0.110551 0.049 Uiso 1 1 calc R U . . .
C77 C 0.3770(2) 0.40384(11) -0.02207(10) 0.0273(5) Uani 1 1 d . . . . .
C78 C 0.1590(2) 0.48945(11) 0.09423(12) 0.0312(5) Uani 1 1 d . . . . .
H78 H 0.210328 0.490912 0.129705 0.037 Uiso 1 1 calc R U . . .
C79 C 0.0646(2) 0.44059(13) 0.09508(14) 0.0393(6) Uani 1 1 d . . . . .
H79A H 0.095196 0.398368 0.094299 0.059 Uiso 1 1 calc R U . . .
H79B H 0.015994 0.435264 0.058809 0.059 Uiso 1 1 calc R U . . .
H79C H 0.022302 0.456915 0.132671 0.059 Uiso 1 1 calc R U . . .
C80 C 0.1147(3) 0.55837(13) 0.10437(17) 0.0516(8) Uani 1 1 d . . . . .
H80A H 0.057117 0.557407 0.073149 0.077 Uiso 1 1 calc R U . . .
H80B H 0.175046 0.588337 0.100822 0.077 Uiso 1 1 calc R U . . .
H80C H 0.083538 0.573286 0.145606 0.077 Uiso 1 1 calc R U . . .
C81 C 0.4793(2) 0.36399(12) -0.02313(11) 0.0319(6) Uani 1 1 d . . . . .
H81 H 0.464183 0.342205 0.009756 0.038 Uiso 0.42(3) 1 calc R U P B 1
H81A H 0.485803 0.349649 0.015179 0.038 Uiso 0.58(3) 1 calc R U P B 2
C82 C 0.5823(9) 0.4065(5) 0.0027(10) 0.043(3) Uani 0.42(3) 1 d . . P B 1
H82A H 0.599469 0.434632 -0.023610 0.064 Uiso 0.42(3) 1 calc R U P B 1
H82B H 0.644669 0.378451 0.003540 0.064 Uiso 0.42(3) 1 calc R U P B 1
H82C H 0.568584 0.433557 0.044687 0.064 Uiso 0.42(3) 1 calc R U P B 1
C83 C 0.4871(3) 0.30602(14) -0.08067(13) 0.0504(8) Uani 1 1 d . . . . .
H83A H 0.489797 0.321743 -0.117351 0.076 Uiso 1 1 calc R U . . .
H83B H 0.422368 0.276762 -0.083837 0.076 Uiso 1 1 calc R U . . .
H83C H 0.554201 0.282304 -0.077767 0.076 Uiso 1 1 calc R U . . .
C84 C 0.19430(16) 0.15031(9) -0.08309(9) 0.0151(4) Uani 1 1 d . . . . .
C85 C 0.14471(18) 0.07310(10) -0.17017(10) 0.0203(4) Uani 1 1 d . . . . .
H85 H 0.146283 0.045011 -0.211128 0.024 Uiso 1 1 calc R U . . .
C86 C 0.06525(18) 0.07455(10) -0.12951(9) 0.0201(4) Uani 1 1 d . . . . .
H86 H -0.000130 0.047791 -0.136269 0.024 Uiso 1 1 calc R U . . .
C87 C 0.32786(17) 0.13199(10) -0.16818(9) 0.0174(4) Uani 1 1 d . . . . .
C88 C 0.41850(18) 0.09599(10) -0.15998(9) 0.0201(4) Uani 1 1 d . . . . .
C89 C 0.51639(19) 0.10646(11) -0.18731(10) 0.0251(5) Uani 1 1 d . . . . .
H89 H 0.579651 0.082691 -0.182873 0.030 Uiso 1 1 calc R U . . .
C90 C 0.52243(19) 0.15122(11) -0.22094(10) 0.0274(5) Uani 1 1 d . . . . .
H90 H 0.590122 0.158118 -0.239101 0.033 Uiso 1 1 calc R U . . .
C91 C 0.4318(2) 0.18594(11) -0.22849(10) 0.0264(5) Uani 1 1 d . . . . .
H91 H 0.438129 0.216530 -0.251698 0.032 Uiso 1 1 calc R U . . .
C92 C 0.33106(18) 0.17710(10) -0.20279(9) 0.0207(4) Uani 1 1 d . . . . .
C93 C 0.41045(19) 0.04497(11) -0.12502(11) 0.0257(5) Uani 1 1 d . . . . .
H93 H 0.339003 0.050436 -0.102853 0.031 Uiso 1 1 calc R U . . .
C94 C 0.4091(3) -0.02351(12) -0.17038(14) 0.0445(7) Uani 1 1 d . . . . .
H94A H 0.480347 -0.031044 -0.190715 0.067 Uiso 1 1 calc R U . . .
H94B H 0.350159 -0.027403 -0.201521 0.067 Uiso 1 1 calc R U . . .
H94C H 0.395905 -0.055979 -0.147987 0.067 Uiso 1 1 calc R U . . .
C95 C 0.5036(3) 0.05290(14) -0.07725(13) 0.0457(7) Uani 1 1 d . . . . .
H95A H 0.504731 0.097391 -0.049343 0.068 Uiso 1 1 calc R U . . .
H95B H 0.574183 0.044820 -0.098193 0.068 Uiso 1 1 calc R U . . .
H95C H 0.491706 0.021580 -0.053461 0.068 Uiso 1 1 calc R U . . .
C96 C 0.2295(2) 0.21221(11) -0.21487(10) 0.0251(5) Uani 1 1 d . . . . .
H96 H 0.168749 0.202332 -0.189164 0.030 Uiso 1 1 calc R U . . .
C97 C 0.2470(2) 0.28618(12) -0.19743(12) 0.0380(6) Uani 1 1 d . . . . .
H97A H 0.303915 0.297322 -0.223396 0.057 Uiso 1 1 calc R U . . .
H97B H 0.270741 0.302434 -0.153954 0.057 Uiso 1 1 calc R U . . .
H97C H 0.177745 0.306314 -0.203729 0.057 Uiso 1 1 calc R U . . .
C98 C 0.1927(2) 0.18575(14) -0.28270(12) 0.0416(7) Uani 1 1 d . . . . .
H98A H 0.174306 0.138994 -0.292117 0.062 Uiso 1 1 calc R U . . .
H98B H 0.252710 0.192439 -0.309053 0.062 Uiso 1 1 calc R U . . .
H98C H 0.127669 0.208851 -0.290383 0.062 Uiso 1 1 calc R U . . .
C99 C 0.03914(17) 0.13452(10) -0.01771(9) 0.0196(4) Uani 1 1 d . . . . .
C100 C -0.06196(18) 0.16587(10) -0.01236(10) 0.0236(5) Uani 1 1 d . . . . .
C101 C -0.1175(2) 0.17288(12) 0.04229(12) 0.0321(5) Uani 1 1 d . . . . .
H101 H -0.186613 0.193553 0.047601 0.039 Uiso 1 1 calc R U . . .
C102 C -0.0746(2) 0.15050(13) 0.08889(11) 0.0362(6) Uani 1 1 d . . . . .
H102 H -0.114433 0.155927 0.125798 0.043 Uiso 1 1 calc R U . . .
C103 C 0.0255(2) 0.12028(12) 0.08275(11) 0.0310(5) Uani 1 1 d . . . . .
H103 H 0.054261 0.105732 0.115704 0.037 Uiso 1 1 calc R U . . .
C104 C 0.08490(18) 0.11081(10) 0.02867(10) 0.0217(5) Uani 1 1 d . . . . .
C105 C -0.11353(18) 0.18984(11) -0.06312(11) 0.0266(5) Uani 1 1 d . . . . .
H105 H -0.057330 0.187243 -0.095586 0.032 Uiso 1 1 calc R U . . .
C106 C -0.1487(2) 0.26101(12) -0.03949(14) 0.0398(6) Uani 1 1 d . . . . .
H10A H -0.086552 0.288256 -0.017180 0.060 Uiso 1 1 calc R U . . .
H10B H -0.210723 0.263667 -0.011659 0.060 Uiso 1 1 calc R U . . .
H10C H -0.171341 0.276510 -0.074561 0.060 Uiso 1 1 calc R U . . .
C107 C -0.2131(2) 0.14573(13) -0.09281(12) 0.0323(5) Uani 1 1 d . . . . .
H10D H -0.267056 0.145134 -0.061115 0.048 Uiso 1 1 calc R U . . .
H10E H -0.188602 0.101306 -0.111766 0.048 Uiso 1 1 calc R U . . .
H10F H -0.247305 0.162585 -0.124529 0.048 Uiso 1 1 calc R U . . .
C108 C 0.19239(19) 0.07448(11) 0.02232(10) 0.0239(5) Uani 1 1 d . . . . .
H108 H 0.221977 0.071285 -0.019463 0.029 Uiso 1 1 calc R U . . .
C109 C 0.1738(2) 0.00516(12) 0.02749(14) 0.0420(7) Uani 1 1 d . . . . .
H10G H 0.115721 -0.017424 -0.002084 0.063 Uiso 1 1 calc R U . . .
H10H H 0.151458 0.007189 0.069458 0.063 Uiso 1 1 calc R U . . .
H10I H 0.242435 -0.018679 0.018395 0.063 Uiso 1 1 calc R U . . .
C110 C 0.2786(2) 0.11114(12) 0.07074(12) 0.0337(6) Uani 1 1 d . . . . .
H11A H 0.253249 0.112386 0.112013 0.051 Uiso 1 1 calc R U . . .
H11B H 0.289025 0.155813 0.067952 0.051 Uiso 1 1 calc R U . . .
H11C H 0.348755 0.088719 0.063290 0.051 Uiso 1 1 calc R U . . .
S1 S 0.38842(5) 0.44175(3) 0.73454(2) 0.02307(12) Uani 1 1 d . . . . .
F1 F 0.18975(11) 0.46057(8) 0.78036(6) 0.0380(3) Uani 1 1 d . . . . .
F2 F 0.21354(13) 0.49435(8) 0.70025(7) 0.0451(4) Uani 1 1 d . . . . .
F3 F 0.28501(14) 0.54892(8) 0.78809(9) 0.0558(5) Uani 1 1 d . . . . .
O1 O 0.42655(14) 0.43972(8) 0.79466(7) 0.0310(4) Uani 1 1 d . . . . .
O2 O 0.45686(14) 0.48074(8) 0.70621(7) 0.0324(4) Uani 1 1 d . . . . .
O3 O 0.34811(13) 0.38012(8) 0.69423(7) 0.0287(4) Uani 1 1 d . . . . .
C111 C 0.2633(2) 0.48880(12) 0.75165(12) 0.0332(6) Uani 1 1 d . . . . .
H56A H 0.101(2) 0.2798(14) -0.0777(14) 0.043(8) Uiso 1 1 d . . . . .
H56B H 0.115(2) 0.3457(15) -0.0190(13) 0.041(8) Uiso 1 1 d . . . . .
H1A H 0.809(3) 0.3493(15) 0.4421(15) 0.058(9) Uiso 1 1 d . . . . .
H1B H 0.873(3) 0.3820(16) 0.5098(15) 0.055(9) Uiso 1 1 d . . . . .
C112 C 0.2572(3) 0.01368(17) 0.3102(2) 0.0362(8) Uani 0.71 1 d D U P C 1
F4 F 0.3330(2) 0.05541(15) 0.34521(14) 0.0619(7) Uani 0.71 1 d D U P C 1
F5 F 0.3023(3) -0.04380(16) 0.29629(16) 0.0509(8) Uani 0.71 1 d D U P C 1
F6 F 0.1781(4) 0.0125(3) 0.3489(2) 0.0394(10) Uani 0.71 1 d D U P C 1
S2 S 0.2128(3) 0.03950(15) 0.24218(11) 0.0282(4) Uani 0.71 1 d D U P C 1
O6 O 0.1771(3) 0.10370(14) 0.27106(15) 0.0322(7) Uani 0.71 1 d D U P C 1
O5 O 0.3129(5) 0.0319(4) 0.2084(2) 0.0467(13) Uani 0.71 1 d D U P C 1
O4 O 0.1236(3) -0.00790(16) 0.21886(14) 0.0530(8) Uani 0.71 1 d D U P C 1
C114 C 0.1987(13) -0.0118(8) 0.2770(8) 0.0402(18) Uani 0.14 1 d D U P D 2
F5B F 0.1165(10) -0.0552(6) 0.2480(6) 0.054(2) Uani 0.14 1 d D U P D 2
F4B F 0.164(2) -0.0027(11) 0.3351(11) 0.042(3) Uani 0.14 1 d D U P D 2
F6B F 0.2736(14) -0.0580(9) 0.2761(9) 0.039(2) Uani 0.14 1 d D U P D 2
S2B S 0.2303(10) 0.0510(6) 0.2412(6) 0.0434(18) Uani 0.14 1 d D U P D 2
O6B O 0.2664(15) 0.0114(9) 0.1842(8) 0.046(3) Uani 0.14 1 d D U P D 2
O5B O 0.1258(11) 0.0755(8) 0.2402(8) 0.047(2) Uani 0.14 1 d D U P D 2
O4B O 0.3048(12) 0.0929(7) 0.2845(6) 0.048(2) Uani 0.14 1 d D U P D 2
C113 C 0.2426(15) -0.0059(9) 0.3037(9) 0.047(2) Uani 0.15 1 d D U P E 3
F5C F 0.2324(12) -0.0635(7) 0.2584(7) 0.052(2) Uani 0.15 1 d D U P E 3
F6C F 0.1512(19) 0.0117(16) 0.3364(14) 0.041(3) Uani 0.15 1 d D U P E 3
F4C F 0.3461(11) 0.0131(7) 0.3192(7) 0.056(2) Uani 0.15 1 d D U P E 3
S2C S 0.2184(14) 0.0371(8) 0.2500(6) 0.0457(17) Uani 0.15 1 d D U P E 3
O6C O 0.297(3) 0.023(2) 0.1957(12) 0.038(3) Uani 0.15 1 d D U P E 3
O5C O 0.1156(11) 0.0319(8) 0.2090(7) 0.045(2) Uani 0.15 1 d D U P E 3
O4C O 0.2253(14) 0.1103(8) 0.2785(8) 0.035(2) Uani 0.15 1 d D U P E 3
C82A C 0.5808(8) 0.4086(4) -0.0286(10) 0.061(3) Uani 0.58(3) 1 d . . P B 2
H82D H 0.576558 0.418481 -0.068311 0.091 Uiso 0.58(3) 1 calc R U P B 2
H82E H 0.649153 0.385934 -0.025898 0.091 Uiso 0.58(3) 1 calc R U P B 2
H82F H 0.580238 0.449359 0.005068 0.091 Uiso 0.58(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.5661(17) . ?
P1 N4 1.5654(17) . ?
P1 C1 1.619(3) . ?
N1 C2 1.327(3) . ?
N2 C2 1.346(3) . ?
N2 C3 1.399(3) . ?
N2 C5 1.445(3) . ?
N3 C2 1.359(3) . ?
N3 C4 1.391(3) . ?
N3 C17 1.444(3) . ?
N4 C29 1.330(3) . ?
N5 C29 1.352(3) . ?
N5 C30 1.390(3) . ?
N5 C32 1.444(3) . ?
N6 C29 1.357(3) . ?
N6 C31 1.394(2) . ?
N6 C44 1.445(3) . ?
C1 H1A 0.98(3) . ?
C1 H1B 0.94(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.326(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(3) . ?
C5 C10 1.401(3) . ?
C6 C7 1.390(3) . ?
C6 C11 1.517(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(3) . ?
C10 C14 1.522(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.531(3) . ?
C11 C13 1.536(3) . ?
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 H14 1.0000 . ?
C14 C15 1.517(4) . ?
C14 C16 1.533(3) . ?
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 C18 1.403(3) . ?
C17 C22 1.394(3) . ?
C18 C19 1.385(3) . ?
C18 C23 1.504(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(3) . ?
C22 C26 1.522(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.521(4) . ?
C23 C25 1.530(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 H26A 1.0000 . ?
C26 C27 1.554(5) . ?
C26 C27A 1.467(12) . ?
C26 C28 1.519(4) . ?
C26 C28A 1.581(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.332(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(3) . ?
C32 C37 1.389(3) . ?
C33 C34 1.396(3) . ?
C33 C38 1.522(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(3) . ?
C37 C41 1.515(3) . ?
C38 H38 1.0000 . ?
C38 C39 1.521(4) . ?
C38 C40 1.534(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 1.0000 . ?
C41 C42 1.508(4) . ?
C41 C43 1.529(4) . ?
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 C45 1.401(3) . ?
C44 C49 1.404(3) . ?
C45 C46 1.393(3) . ?
C45 C50 1.519(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(3) . ?
C49 C53 1.518(3) . ?
C50 H50 1.0000 . ?
C50 C51 1.532(3) . ?
C50 C52 1.535(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.530(3) . ?
C53 C55 1.525(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
P2 N7 1.5624(17) . ?
P2 N10 1.5786(17) . ?
P2 C56 1.621(2) . ?
N7 C57 1.315(3) . ?
N8 C57 1.359(2) . ?
N8 C58 1.393(3) . ?
N8 C60 1.442(2) . ?
N9 C57 1.361(2) . ?
N9 C59 1.396(2) . ?
N9 C72 1.438(3) . ?
N10 C84 1.335(3) . ?
N11 C84 1.356(3) . ?
N11 C85 1.391(3) . ?
N11 C87 1.444(3) . ?
N12 C84 1.354(3) . ?
N12 C86 1.392(3) . ?
N12 C99 1.445(3) . ?
C56 H56A 0.94(3) . ?
C56 H56B 0.93(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.338(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.394(3) . ?
C60 C65 1.395(3) . ?
C61 C62 1.398(3) . ?
C61 C66 1.516(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.374(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.376(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(3) . ?
C65 C69 1.516(4) . ?
C66 H66 1.0000 . ?
C66 C67 1.528(3) . ?
C66 C68 1.534(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 1.0000 . ?
C69 C70 1.533(4) . ?
C69 C71 1.527(4) . ?
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 C73 1.397(3) . ?
C72 C77 1.402(3) . ?
C73 C74 1.394(3) . ?
C73 C78 1.523(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.384(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.372(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.390(3) . ?
C77 C81 1.519(4) . ?
C78 H78 1.0000 . ?
C78 C79 1.534(4) . ?
C78 C80 1.537(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81 1.0000 . ?
C81 H81A 1.0000 . ?
C81 C82 1.530(11) . ?
C81 C83 1.526(3) . ?
C81 C82A 1.566(8) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C86 1.337(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.397(3) . ?
C87 C92 1.404(3) . ?
C88 C89 1.389(3) . ?
C88 C93 1.520(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.382(3) . ?
C90 H90 0.9500 . ?
C90 C91 1.376(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.392(3) . ?
C92 C96 1.518(3) . ?
C93 H93 1.0000 . ?
C93 C94 1.529(3) . ?
C93 C95 1.522(3) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96 1.0000 . ?
C96 C97 1.525(3) . ?
C96 C98 1.530(3) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.402(3) . ?
C99 C104 1.401(3) . ?
C100 C101 1.388(3) . ?
C100 C105 1.516(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.375(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.379(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.396(3) . ?
C104 C108 1.521(3) . ?
C105 H105 1.0000 . ?
C105 C106 1.536(3) . ?
C105 C107 1.534(3) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C108 H108 1.0000 . ?
C108 C109 1.531(3) . ?
C108 C110 1.529(3) . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
S1 O1 1.4410(16) . ?
S1 O2 1.4417(17) . ?
S1 O3 1.4407(16) . ?
S1 C111 1.826(3) . ?
F1 C111 1.340(3) . ?
F2 C111 1.337(3) . ?
F3 C111 1.332(3) . ?
C112 F4 1.342(5) . ?
C112 F5 1.314(5) . ?
C112 F6 1.313(6) . ?
C112 S2 1.851(5) . ?
S2 O6 1.423(4) . ?
S2 O5 1.432(5) . ?
S2 O4 1.449(4) . ?
C114 F5B 1.367(17) . ?
C114 F4B 1.347(19) . ?
C114 F6B 1.354(18) . ?
C114 S2B 1.792(15) . ?
S2B O6B 1.408(12) . ?
S2B O5B 1.384(12) . ?
S2B O4B 1.417(11) . ?
C113 F5C 1.360(16) . ?
C113 F6C 1.343(16) . ?
C113 F4C 1.321(16) . ?
C113 S2C 1.744(16) . ?
S2C O6C 1.53(2) . ?
S2C O5C 1.523(16) . ?
S2C O4C 1.514(17) . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 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
N1 P1 C1 125.88(13) . . ?
N4 P1 N1 110.69(9) . . ?
N4 P1 C1 123.29(13) . . ?
C2 N1 P1 134.86(15) . . ?
C2 N2 C3 109.06(17) . . ?
C2 N2 C5 123.81(17) . . ?
C3 N2 C5 127.07(18) . . ?
C2 N3 C4 109.38(17) . . ?
C2 N3 C17 123.72(17) . . ?
C4 N3 C17 126.88(17) . . ?
C29 N4 P1 128.91(15) . . ?
C29 N5 C30 109.53(17) . . ?
C29 N5 C32 124.86(17) . . ?
C30 N5 C32 125.59(17) . . ?
C29 N6 C31 109.18(17) . . ?
C29 N6 C44 126.59(16) . . ?
C31 N6 C44 124.07(17) . . ?
P1 C1 H1A 119.8(19) . . ?
P1 C1 H1B 120.4(19) . . ?
H1A C1 H1B 120(3) . . ?
N1 C2 N2 130.89(18) . . ?
N1 C2 N3 122.52(18) . . ?
N2 C2 N3 106.46(17) . . ?
N2 C3 H3 126.1 . . ?
C4 C3 N2 107.77(19) . . ?
C4 C3 H3 126.1 . . ?
N3 C4 H4 126.3 . . ?
C3 C4 N3 107.31(19) . . ?
C3 C4 H4 126.3 . . ?
C6 C5 N2 117.94(19) . . ?
C6 C5 C10 124.0(2) . . ?
C10 C5 N2 117.97(19) . . ?
C5 C6 C11 122.81(19) . . ?
C7 C6 C5 117.1(2) . . ?
C7 C6 C11 120.1(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C14 121.9(2) . . ?
C9 C10 C5 116.6(2) . . ?
C9 C10 C14 121.5(2) . . ?
C6 C11 H11 107.8 . . ?
C6 C11 C12 114.7(2) . . ?
C6 C11 C13 109.5(2) . . ?
C12 C11 H11 107.8 . . ?
C12 C11 C13 109.1(2) . . ?
C13 C11 H11 107.8 . . ?
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 . . ?
C10 C14 H14 108.0 . . ?
C10 C14 C16 113.2(2) . . ?
C15 C14 C10 110.2(2) . . ?
C15 C14 H14 108.0 . . ?
C15 C14 C16 109.3(2) . . ?
C16 C14 H14 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 117.96(19) . . ?
C22 C17 N3 118.12(18) . . ?
C22 C17 C18 123.9(2) . . ?
C17 C18 C23 122.1(2) . . ?
C19 C18 C17 115.9(2) . . ?
C19 C18 C23 121.8(2) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(2) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 117.3(2) . . ?
C17 C22 C26 121.6(2) . . ?
C21 C22 C26 121.0(2) . . ?
C18 C23 H23 107.8 . . ?
C18 C23 C24 110.5(2) . . ?
C18 C23 C25 112.1(2) . . ?
C24 C23 H23 107.8 . . ?
C24 C23 C25 110.6(2) . . ?
C25 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 109.4 . . ?
C22 C26 H26A 108.4 . . ?
C22 C26 C27 110.1(2) . . ?
C22 C26 C28A 107.8(4) . . ?
C27 C26 H26 109.4 . . ?
C27A C26 C22 114.9(5) . . ?
C27A C26 H26A 108.4 . . ?
C27A C26 C28A 108.8(7) . . ?
C28 C26 C22 109.5(2) . . ?
C28 C26 H26 109.4 . . ?
C28 C26 C27 109.1(3) . . ?
C28A C26 H26A 108.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27A H27D 109.5 . . ?
C26 C27A H27E 109.5 . . ?
C26 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C28A H28D 109.5 . . ?
C26 C28A H28E 109.5 . . ?
C26 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N4 C29 N5 123.74(19) . . ?
N4 C29 N6 129.54(18) . . ?
N5 C29 N6 106.34(17) . . ?
N5 C30 H30 126.3 . . ?
C31 C30 N5 107.46(18) . . ?
C31 C30 H30 126.3 . . ?
N6 C31 H31 126.3 . . ?
C30 C31 N6 107.50(18) . . ?
C30 C31 H31 126.3 . . ?
C33 C32 N5 118.0(2) . . ?
C37 C32 N5 118.26(19) . . ?
C37 C32 C33 123.7(2) . . ?
C32 C33 C34 116.7(2) . . ?
C32 C33 C38 121.8(2) . . ?
C34 C33 C38 121.5(2) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(2) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(2) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(2) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 117.2(2) . . ?
C32 C37 C41 121.3(2) . . ?
C36 C37 C41 121.4(2) . . ?
C33 C38 H38 107.3 . . ?
C33 C38 C40 112.2(3) . . ?
C39 C38 C33 111.1(2) . . ?
C39 C38 H38 107.3 . . ?
C39 C38 C40 111.4(2) . . ?
C40 C38 H38 107.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41 107.7 . . ?
C37 C41 C43 109.8(2) . . ?
C42 C41 C37 113.1(2) . . ?
C42 C41 H41 107.7 . . ?
C42 C41 C43 110.8(2) . . ?
C43 C41 H41 107.7 . . ?
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 . . ?
C45 C44 N6 118.13(18) . . ?
C45 C44 C49 123.43(19) . . ?
C49 C44 N6 118.33(19) . . ?
C44 C45 C50 123.27(19) . . ?
C46 C45 C44 117.0(2) . . ?
C46 C45 C50 119.8(2) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.1(2) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(2) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.3(2) . . ?
C49 C48 H48 119.3 . . ?
C44 C49 C53 123.40(19) . . ?
C48 C49 C44 116.5(2) . . ?
C48 C49 C53 120.0(2) . . ?
C45 C50 H50 108.1 . . ?
C45 C50 C51 112.1(2) . . ?
C45 C50 C52 110.8(2) . . ?
C51 C50 H50 108.1 . . ?
C51 C50 C52 109.6(2) . . ?
C52 C50 H50 108.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53 108.1 . . ?
C49 C53 C54 110.6(2) . . ?
C49 C53 C55 112.17(19) . . ?
C54 C53 H53 108.1 . . ?
C55 C53 H53 108.1 . . ?
C55 C53 C54 109.7(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N7 P2 N10 110.21(9) . . ?
N7 P2 C56 128.04(11) . . ?
N10 P2 C56 121.74(11) . . ?
C57 N7 P2 140.65(15) . . ?
C57 N8 C58 109.88(16) . . ?
C57 N8 C60 123.66(16) . . ?
C58 N8 C60 125.73(16) . . ?
C57 N9 C59 109.50(16) . . ?
C57 N9 C72 125.34(16) . . ?
C59 N9 C72 125.15(16) . . ?
C84 N10 P2 124.51(15) . . ?
C84 N11 C85 109.38(17) . . ?
C84 N11 C87 125.12(16) . . ?
C85 N11 C87 125.34(17) . . ?
C84 N12 C86 109.46(17) . . ?
C84 N12 C99 125.15(16) . . ?
C86 N12 C99 124.92(17) . . ?
P2 C56 H56A 117.7(18) . . ?
P2 C56 H56B 120.2(17) . . ?
H56A C56 H56B 122(2) . . ?
N7 C57 N8 122.14(17) . . ?
N7 C57 N9 131.90(18) . . ?
N8 C57 N9 105.85(16) . . ?
N8 C58 H58 126.4 . . ?
C59 C58 N8 107.23(17) . . ?
C59 C58 H58 126.4 . . ?
N9 C59 H59 126.2 . . ?
C58 C59 N9 107.50(17) . . ?
C58 C59 H59 126.2 . . ?
C61 C60 N8 118.73(18) . . ?
C61 C60 C65 123.58(19) . . ?
C65 C60 N8 117.68(19) . . ?
C60 C61 C62 116.7(2) . . ?
C60 C61 C66 122.29(18) . . ?
C62 C61 C66 121.0(2) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.0(2) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C64 120.7(2) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 121.1(2) . . ?
C65 C64 H64 119.5 . . ?
C60 C65 C69 122.0(2) . . ?
C64 C65 C60 116.9(2) . . ?
C64 C65 C69 121.0(2) . . ?
C61 C66 H66 108.0 . . ?
C61 C66 C67 110.7(2) . . ?
C61 C66 C68 111.59(19) . . ?
C67 C66 H66 108.0 . . ?
C67 C66 C68 110.4(2) . . ?
C68 C66 H66 108.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 H69 107.6 . . ?
C65 C69 C70 110.0(2) . . ?
C65 C69 C71 112.7(2) . . ?
C70 C69 H69 107.6 . . ?
C71 C69 H69 107.6 . . ?
C71 C69 C70 111.1(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 N9 117.70(19) . . ?
C73 C72 C77 124.0(2) . . ?
C77 C72 N9 118.3(2) . . ?
C72 C73 C78 122.1(2) . . ?
C74 C73 C72 116.3(2) . . ?
C74 C73 C78 121.6(2) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 C73 121.1(3) . . ?
C75 C74 H74 119.5 . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.9(2) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 119.5 . . ?
C75 C76 C77 121.1(3) . . ?
C77 C76 H76 119.5 . . ?
C72 C77 C81 122.1(2) . . ?
C76 C77 C72 116.6(2) . . ?
C76 C77 C81 121.2(2) . . ?
C73 C78 H78 107.4 . . ?
C73 C78 C79 110.7(2) . . ?
C73 C78 C80 113.0(2) . . ?
C79 C78 H78 107.4 . . ?
C79 C78 C80 110.5(2) . . ?
C80 C78 H78 107.4 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C81 H81 102.3 . . ?
C77 C81 H81A 110.8 . . ?
C77 C81 C82 112.7(5) . . ?
C77 C81 C83 114.1(2) . . ?
C77 C81 C82A 106.9(5) . . ?
C82 C81 H81 102.3 . . ?
C83 C81 H81 102.3 . . ?
C83 C81 H81A 110.8 . . ?
C83 C81 C82 119.9(7) . . ?
C83 C81 C82A 102.9(5) . . ?
C82A C81 H81A 110.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N10 C84 N11 125.13(18) . . ?
N10 C84 N12 128.19(18) . . ?
N12 C84 N11 106.35(17) . . ?
N11 C85 H85 126.3 . . ?
C86 C85 N11 107.46(18) . . ?
C86 C85 H85 126.3 . . ?
N12 C86 H86 126.3 . . ?
C85 C86 N12 107.35(18) . . ?
C85 C86 H86 126.3 . . ?
C88 C87 N11 118.07(18) . . ?
C88 C87 C92 123.38(19) . . ?
C92 C87 N11 118.51(18) . . ?
C87 C88 C93 121.96(19) . . ?
C89 C88 C87 117.4(2) . . ?
C89 C88 C93 120.5(2) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 C88 120.5(2) . . ?
C90 C89 H89 119.8 . . ?
C89 C90 H90 119.5 . . ?
C91 C90 C89 121.0(2) . . ?
C91 C90 H90 119.5 . . ?
C90 C91 H91 119.4 . . ?
C90 C91 C92 121.3(2) . . ?
C92 C91 H91 119.4 . . ?
C87 C92 C96 122.51(19) . . ?
C91 C92 C87 116.5(2) . . ?
C91 C92 C96 120.96(19) . . ?
C88 C93 H93 108.0 . . ?
C88 C93 C94 110.0(2) . . ?
C88 C93 C95 112.2(2) . . ?
C94 C93 H93 108.0 . . ?
C95 C93 H93 108.0 . . ?
C95 C93 C94 110.5(2) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C92 C96 H96 107.8 . . ?
C92 C96 C97 113.1(2) . . ?
C92 C96 C98 109.76(19) . . ?
C97 C96 H96 107.8 . . ?
C97 C96 C98 110.4(2) . . ?
C98 C96 H96 107.8 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 N12 118.37(19) . . ?
C104 C99 N12 118.12(19) . . ?
C104 C99 C100 123.4(2) . . ?
C99 C100 C105 123.6(2) . . ?
C101 C100 C99 116.7(2) . . ?
C101 C100 C105 119.6(2) . . ?
C100 C101 H101 119.3 . . ?
C102 C101 C100 121.3(2) . . ?
C102 C101 H101 119.3 . . ?
C101 C102 H102 119.6 . . ?
C101 C102 C103 120.9(2) . . ?
C103 C102 H102 119.6 . . ?
C102 C103 H103 119.6 . . ?
C102 C103 C104 120.8(2) . . ?
C104 C103 H103 119.6 . . ?
C99 C104 C108 123.75(19) . . ?
C103 C104 C99 116.9(2) . . ?
C103 C104 C108 119.3(2) . . ?
C100 C105 H105 108.1 . . ?
C100 C105 C106 112.2(2) . . ?
C100 C105 C107 110.22(19) . . ?
C106 C105 H105 108.1 . . ?
C107 C105 H105 108.1 . . ?
C107 C105 C106 109.9(2) . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C105 C107 H10D 109.5 . . ?
C105 C107 H10E 109.5 . . ?
C105 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C104 C108 H108 108.1 . . ?
C104 C108 C109 111.34(19) . . ?
C104 C108 C110 111.28(19) . . ?
C109 C108 H108 108.1 . . ?
C110 C108 H108 108.1 . . ?
C110 C108 C109 109.7(2) . . ?
C108 C109 H10G 109.5 . . ?
C108 C109 H10H 109.5 . . ?
C108 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O1 S1 O2 114.90(10) . . ?
O1 S1 C111 102.89(11) . . ?
O2 S1 C111 102.84(11) . . ?
O3 S1 O1 114.96(10) . . ?
O3 S1 O2 115.68(10) . . ?
O3 S1 C111 102.90(11) . . ?
F1 C111 S1 111.52(18) . . ?
F2 C111 S1 111.64(17) . . ?
F2 C111 F1 107.0(2) . . ?
F3 C111 S1 111.61(18) . . ?
F3 C111 F1 107.3(2) . . ?
F3 C111 F2 107.5(2) . . ?
F4 C112 S2 111.8(3) . . ?
F5 C112 F4 105.5(4) . . ?
F5 C112 S2 114.0(3) . . ?
F6 C112 F4 103.3(4) . . ?
F6 C112 F5 107.0(4) . . ?
F6 C112 S2 114.2(4) . . ?
O6 S2 C112 101.0(2) . . ?
O6 S2 O5 118.7(4) . . ?
O6 S2 O4 114.0(3) . . ?
O5 S2 C112 100.6(4) . . ?
O5 S2 O4 117.8(3) . . ?
O4 S2 C112 99.5(3) . . ?
F5B C114 S2B 114.7(12) . . ?
F4B C114 F5B 97.1(13) . . ?
F4B C114 F6B 98.4(14) . . ?
F4B C114 S2B 126.0(17) . . ?
F6B C114 F5B 95.0(12) . . ?
F6B C114 S2B 119.4(14) . . ?
O6B S2B C114 98.6(13) . . ?
O6B S2B O4B 121.3(13) . . ?
O5B S2B C114 99.0(11) . . ?
O5B S2B O6B 115.6(14) . . ?
O5B S2B O4B 114.1(13) . . ?
O4B S2B C114 102.6(11) . . ?
F5C C113 S2C 90.5(13) . . ?
F6C C113 F5C 115(2) . . ?
F6C C113 S2C 96.9(19) . . ?
F4C C113 F5C 113.3(17) . . ?
F4C C113 F6C 128.7(19) . . ?
F4C C113 S2C 99.3(13) . . ?
O6C S2C C113 115(2) . . ?
O5C S2C C113 126.8(14) . . ?
O5C S2C O6C 93.7(16) . . ?
O4C S2C C113 112.7(12) . . ?
O4C S2C O6C 106(2) . . ?
O4C S2C O5C 99.4(13) . . ?
C81 C82A H82D 109.5 . . ?
C81 C82A H82E 109.5 . . ?
C81 C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N1 C2 N2 -32.3(4) . . . . ?
P1 N1 C2 N3 152.46(17) . . . . ?
P1 N4 C29 N5 133.15(19) . . . . ?
P1 N4 C29 N6 -55.0(3) . . . . ?
N1 P1 N4 C29 148.26(19) . . . . ?
N2 C3 C4 N3 -0.7(2) . . . . ?
N2 C5 C6 C7 -174.89(19) . . . . ?
N2 C5 C6 C11 6.4(3) . . . . ?
N2 C5 C10 C9 175.58(19) . . . . ?
N2 C5 C10 C14 -7.4(3) . . . . ?
N3 C17 C18 C19 -177.67(19) . . . . ?
N3 C17 C18 C23 -1.9(3) . . . . ?
N3 C17 C22 C21 177.31(18) . . . . ?
N3 C17 C22 C26 -4.7(3) . . . . ?
N4 P1 N1 C2 144.6(2) . . . . ?
N5 C30 C31 N6 0.2(2) . . . . ?
N5 C32 C33 C34 179.82(19) . . . . ?
N5 C32 C33 C38 -3.0(3) . . . . ?
N5 C32 C37 C36 179.22(19) . . . . ?
N5 C32 C37 C41 -4.5(3) . . . . ?
N6 C44 C45 C46 173.90(18) . . . . ?
N6 C44 C45 C50 -5.7(3) . . . . ?
N6 C44 C49 C48 -175.70(19) . . . . ?
N6 C44 C49 C53 2.5(3) . . . . ?
C1 P1 N1 C2 -39.6(3) . . . . ?
C1 P1 N4 C29 -27.7(3) . . . . ?
C2 N2 C3 C4 0.2(2) . . . . ?
C2 N2 C5 C6 103.6(2) . . . . ?
C2 N2 C5 C10 -73.0(3) . . . . ?
C2 N3 C4 C3 1.0(2) . . . . ?
C2 N3 C17 C18 105.9(2) . . . . ?
C2 N3 C17 C22 -73.2(3) . . . . ?
C3 N2 C2 N1 -175.5(2) . . . . ?
C3 N2 C2 N3 0.4(2) . . . . ?
C3 N2 C5 C6 -73.3(3) . . . . ?
C3 N2 C5 C10 110.1(2) . . . . ?
C4 N3 C2 N1 175.49(19) . . . . ?
C4 N3 C2 N2 -0.8(2) . . . . ?
C4 N3 C17 C18 -75.9(3) . . . . ?
C4 N3 C17 C22 105.0(2) . . . . ?
C5 N2 C2 N1 7.1(3) . . . . ?
C5 N2 C2 N3 -177.03(18) . . . . ?
C5 N2 C3 C4 177.5(2) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C5 C6 C11 C12 -139.4(2) . . . . ?
C5 C6 C11 C13 97.6(3) . . . . ?
C5 C10 C14 C15 -89.3(3) . . . . ?
C5 C10 C14 C16 148.0(2) . . . . ?
C6 C5 C10 C9 -0.8(3) . . . . ?
C6 C5 C10 C14 176.2(2) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C7 C6 C11 C12 41.9(3) . . . . ?
C7 C6 C11 C13 -81.1(3) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C8 C9 C10 C5 -0.5(3) . . . . ?
C8 C9 C10 C14 -177.5(2) . . . . ?
C9 C10 C14 C15 87.6(3) . . . . ?
C9 C10 C14 C16 -35.2(3) . . . . ?
C10 C5 C6 C7 1.5(3) . . . . ?
C10 C5 C6 C11 -177.2(2) . . . . ?
C11 C6 C7 C8 177.8(2) . . . . ?
C17 N3 C2 N1 -6.0(3) . . . . ?
C17 N3 C2 N2 177.68(18) . . . . ?
C17 N3 C4 C3 -177.5(2) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C17 C18 C23 C24 -93.4(3) . . . . ?
C17 C18 C23 C25 142.8(2) . . . . ?
C17 C22 C26 C27 124.2(3) . . . . ?
C17 C22 C26 C27A 161.6(8) . . . . ?
C17 C22 C26 C28 -115.8(3) . . . . ?
C17 C22 C26 C28A -76.9(7) . . . . ?
C18 C17 C22 C21 -1.8(3) . . . . ?
C18 C17 C22 C26 176.1(2) . . . . ?
C18 C19 C20 C21 -1.0(4) . . . . ?
C19 C18 C23 C24 82.1(3) . . . . ?
C19 C18 C23 C25 -41.7(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C20 C21 C22 C17 0.7(3) . . . . ?
C20 C21 C22 C26 -177.3(2) . . . . ?
C21 C22 C26 C27 -57.9(3) . . . . ?
C21 C22 C26 C27A -20.5(9) . . . . ?
C21 C22 C26 C28 62.0(3) . . . . ?
C21 C22 C26 C28A 101.0(7) . . . . ?
C22 C17 C18 C19 1.5(3) . . . . ?
C22 C17 C18 C23 177.2(2) . . . . ?
C23 C18 C19 C20 -175.7(2) . . . . ?
C29 N5 C30 C31 -0.3(2) . . . . ?
C29 N5 C32 C33 92.5(2) . . . . ?
C29 N5 C32 C37 -88.2(3) . . . . ?
C29 N6 C31 C30 0.0(2) . . . . ?
C29 N6 C44 C45 112.9(2) . . . . ?
C29 N6 C44 C49 -70.7(3) . . . . ?
C30 N5 C29 N4 173.81(19) . . . . ?
C30 N5 C29 N6 0.3(2) . . . . ?
C30 N5 C32 C33 -89.1(3) . . . . ?
C30 N5 C32 C37 90.2(3) . . . . ?
C31 N6 C29 N4 -173.2(2) . . . . ?
C31 N6 C29 N5 -0.2(2) . . . . ?
C31 N6 C44 C45 -72.1(3) . . . . ?
C31 N6 C44 C49 104.2(2) . . . . ?
C32 N5 C29 N4 -7.6(3) . . . . ?
C32 N5 C29 N6 178.95(18) . . . . ?
C32 N5 C30 C31 -178.92(19) . . . . ?
C32 C33 C34 C35 0.9(3) . . . . ?
C32 C33 C38 C39 -99.3(3) . . . . ?
C32 C33 C38 C40 135.3(3) . . . . ?
C32 C37 C41 C42 139.1(2) . . . . ?
C32 C37 C41 C43 -96.7(3) . . . . ?
C33 C32 C37 C36 -1.6(3) . . . . ?
C33 C32 C37 C41 174.7(2) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C34 C33 C38 C39 77.7(3) . . . . ?
C34 C33 C38 C40 -47.7(3) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
C35 C36 C37 C32 1.1(3) . . . . ?
C35 C36 C37 C41 -175.1(2) . . . . ?
C36 C37 C41 C42 -44.9(3) . . . . ?
C36 C37 C41 C43 79.4(3) . . . . ?
C37 C32 C33 C34 0.6(3) . . . . ?
C37 C32 C33 C38 177.7(2) . . . . ?
C38 C33 C34 C35 -176.3(2) . . . . ?
C44 N6 C29 N4 2.4(3) . . . . ?
C44 N6 C29 N5 175.36(18) . . . . ?
C44 N6 C31 C30 -175.68(18) . . . . ?
C44 C45 C46 C47 2.1(3) . . . . ?
C44 C45 C50 C51 -133.6(2) . . . . ?
C44 C45 C50 C52 103.6(2) . . . . ?
C44 C49 C53 C54 -113.0(2) . . . . ?
C44 C49 C53 C55 124.2(2) . . . . ?
C45 C44 C49 C48 0.4(3) . . . . ?
C45 C44 C49 C53 178.7(2) . . . . ?
C45 C46 C47 C48 -0.2(3) . . . . ?
C46 C45 C50 C51 46.8(3) . . . . ?
C46 C45 C50 C52 -76.0(3) . . . . ?
C46 C47 C48 C49 -1.8(3) . . . . ?
C47 C48 C49 C44 1.6(3) . . . . ?
C47 C48 C49 C53 -176.7(2) . . . . ?
C48 C49 C53 C54 65.2(3) . . . . ?
C48 C49 C53 C55 -57.6(3) . . . . ?
C49 C44 C45 C46 -2.3(3) . . . . ?
C49 C44 C45 C50 178.2(2) . . . . ?
C50 C45 C46 C47 -178.3(2) . . . . ?
P2 N7 C57 N8 173.71(18) . . . . ?
P2 N7 C57 N9 -10.6(4) . . . . ?
P2 N10 C84 N11 120.8(2) . . . . ?
P2 N10 C84 N12 -66.6(3) . . . . ?
N7 P2 N10 C84 155.37(17) . . . . ?
N8 C58 C59 N9 0.3(2) . . . . ?
N8 C60 C61 C62 178.64(18) . . . . ?
N8 C60 C61 C66 0.6(3) . . . . ?
N8 C60 C65 C64 -179.87(19) . . . . ?
N8 C60 C65 C69 -3.2(3) . . . . ?
N9 C72 C73 C74 -178.45(19) . . . . ?
N9 C72 C73 C78 -0.4(3) . . . . ?
N9 C72 C77 C76 178.97(19) . . . . ?
N9 C72 C77 C81 -3.9(3) . . . . ?
N10 P2 N7 C57 147.4(2) . . . . ?
N11 C85 C86 N12 -0.2(2) . . . . ?
N11 C87 C88 C89 178.23(18) . . . . ?
N11 C87 C88 C93 0.9(3) . . . . ?
N11 C87 C92 C91 -178.87(18) . . . . ?
N11 C87 C92 C96 -2.0(3) . . . . ?
N12 C99 C100 C101 176.05(19) . . . . ?
N12 C99 C100 C105 -1.9(3) . . . . ?
N12 C99 C104 C103 -176.92(19) . . . . ?
N12 C99 C104 C108 1.4(3) . . . . ?
C56 P2 N7 C57 -33.5(3) . . . . ?
C56 P2 N10 C84 -23.8(2) . . . . ?
C57 N8 C58 C59 1.0(2) . . . . ?
C57 N8 C60 C61 -92.0(2) . . . . ?
C57 N8 C60 C65 87.8(2) . . . . ?
C57 N9 C59 C58 -1.5(2) . . . . ?
C57 N9 C72 C73 105.1(2) . . . . ?
C57 N9 C72 C77 -75.2(3) . . . . ?
C58 N8 C57 N7 174.80(18) . . . . ?
C58 N8 C57 N9 -1.9(2) . . . . ?
C58 N8 C60 C61 98.8(2) . . . . ?
C58 N8 C60 C65 -81.5(3) . . . . ?
C59 N9 C57 N7 -174.2(2) . . . . ?
C59 N9 C57 N8 2.0(2) . . . . ?
C59 N9 C72 C73 -76.2(3) . . . . ?
C59 N9 C72 C77 103.5(2) . . . . ?
C60 N8 C57 N7 4.1(3) . . . . ?
C60 N8 C57 N9 -172.58(18) . . . . ?
C60 N8 C58 C59 171.47(19) . . . . ?
C60 C61 C62 C63 1.3(3) . . . . ?
C60 C61 C66 C67 104.6(2) . . . . ?
C60 C61 C66 C68 -132.0(2) . . . . ?
C60 C65 C69 C70 -105.7(2) . . . . ?
C60 C65 C69 C71 129.7(2) . . . . ?
C61 C60 C65 C64 -0.1(3) . . . . ?
C61 C60 C65 C69 176.5(2) . . . . ?
C61 C62 C63 C64 -0.2(3) . . . . ?
C62 C61 C66 C67 -73.3(3) . . . . ?
C62 C61 C66 C68 50.1(3) . . . . ?
C62 C63 C64 C65 -1.1(4) . . . . ?
C63 C64 C65 C60 1.2(3) . . . . ?
C63 C64 C65 C69 -175.4(2) . . . . ?
C64 C65 C69 C70 70.8(3) . . . . ?
C64 C65 C69 C71 -53.8(3) . . . . ?
C65 C60 C61 C62 -1.1(3) . . . . ?
C65 C60 C61 C66 -179.1(2) . . . . ?
C66 C61 C62 C63 179.3(2) . . . . ?
C72 N9 C57 N7 4.7(4) . . . . ?
C72 N9 C57 N8 -179.13(18) . . . . ?
C72 N9 C59 C58 179.70(19) . . . . ?
C72 C73 C74 C75 -0.7(3) . . . . ?
C72 C73 C78 C79 -89.3(3) . . . . ?
C72 C73 C78 C80 146.1(2) . . . . ?
C72 C77 C81 C82 -82.1(9) . . . . ?
C72 C77 C81 C83 136.8(2) . . . . ?
C72 C77 C81 C82A -110.1(8) . . . . ?
C73 C72 C77 C76 -1.3(3) . . . . ?
C73 C72 C77 C81 175.8(2) . . . . ?
C73 C74 C75 C76 -1.0(4) . . . . ?
C74 C73 C78 C79 88.7(3) . . . . ?
C74 C73 C78 C80 -35.9(3) . . . . ?
C74 C75 C76 C77 1.6(4) . . . . ?
C75 C76 C77 C72 -0.4(3) . . . . ?
C75 C76 C77 C81 -177.6(2) . . . . ?
C76 C77 C81 C82 94.9(9) . . . . ?
C76 C77 C81 C83 -46.2(3) . . . . ?
C76 C77 C81 C82A 66.9(8) . . . . ?
C77 C72 C73 C74 1.9(3) . . . . ?
C77 C72 C73 C78 180.0(2) . . . . ?
C78 C73 C74 C75 -178.8(2) . . . . ?
C84 N11 C85 C86 0.4(2) . . . . ?
C84 N11 C87 C88 87.2(2) . . . . ?
C84 N11 C87 C92 -95.1(2) . . . . ?
C84 N12 C86 C85 0.0(2) . . . . ?
C84 N12 C99 C100 114.1(2) . . . . ?
C84 N12 C99 C104 -69.5(3) . . . . ?
C85 N11 C84 N10 173.50(19) . . . . ?
C85 N11 C84 N12 -0.4(2) . . . . ?
C85 N11 C87 C88 -87.8(2) . . . . ?
C85 N11 C87 C92 89.9(2) . . . . ?
C86 N12 C84 N10 -173.4(2) . . . . ?
C86 N12 C84 N11 0.3(2) . . . . ?
C86 N12 C99 C100 -74.6(3) . . . . ?
C86 N12 C99 C104 101.7(2) . . . . ?
C87 N11 C84 N10 -2.1(3) . . . . ?
C87 N11 C84 N12 -176.03(18) . . . . ?
C87 N11 C85 C86 176.01(19) . . . . ?
C87 C88 C89 C90 0.3(3) . . . . ?
C87 C88 C93 C94 105.1(2) . . . . ?
C87 C88 C93 C95 -131.5(2) . . . . ?
C87 C92 C96 C97 127.5(2) . . . . ?
C87 C92 C96 C98 -108.7(2) . . . . ?
C88 C87 C92 C91 -1.3(3) . . . . ?
C88 C87 C92 C96 175.60(19) . . . . ?
C88 C89 C90 C91 -0.5(3) . . . . ?
C89 C88 C93 C94 -72.2(3) . . . . ?
C89 C88 C93 C95 51.2(3) . . . . ?
C89 C90 C91 C92 -0.2(3) . . . . ?
C90 C91 C92 C87 1.1(3) . . . . ?
C90 C91 C92 C96 -175.9(2) . . . . ?
C91 C92 C96 C97 -55.7(3) . . . . ?
C91 C92 C96 C98 68.0(3) . . . . ?
C92 C87 C88 C89 0.6(3) . . . . ?
C92 C87 C88 C93 -176.7(2) . . . . ?
C93 C88 C89 C90 177.7(2) . . . . ?
C99 N12 C84 N10 -1.0(3) . . . . ?
C99 N12 C84 N11 172.65(18) . . . . ?
C99 N12 C86 C85 -172.43(19) . . . . ?
C99 C100 C101 C102 0.5(3) . . . . ?
C99 C100 C105 C106 -130.0(2) . . . . ?
C99 C100 C105 C107 107.1(2) . . . . ?
C99 C104 C108 C109 -118.6(2) . . . . ?
C99 C104 C108 C110 118.7(2) . . . . ?
C100 C99 C104 C103 -0.7(3) . . . . ?
C100 C99 C104 C108 177.6(2) . . . . ?
C100 C101 C102 C103 0.0(4) . . . . ?
C101 C100 C105 C106 52.0(3) . . . . ?
C101 C100 C105 C107 -70.8(3) . . . . ?
C101 C102 C103 C104 -0.9(4) . . . . ?
C102 C103 C104 C99 1.3(3) . . . . ?
C102 C103 C104 C108 -177.2(2) . . . . ?
C103 C104 C108 C109 59.7(3) . . . . ?
C103 C104 C108 C110 -63.0(3) . . . . ?
C104 C99 C100 C101 -0.1(3) . . . . ?
C104 C99 C100 C105 -178.1(2) . . . . ?
C105 C100 C101 C102 178.6(2) . . . . ?
O1 S1 C111 F1 -58.47(18) . . . . ?
O1 S1 C111 F2 -178.17(16) . . . . ?
O1 S1 C111 F3 61.5(2) . . . . ?
O2 S1 C111 F1 -178.15(16) . . . . ?
O2 S1 C111 F2 62.14(19) . . . . ?
O2 S1 C111 F3 -58.2(2) . . . . ?
O3 S1 C111 F1 61.30(18) . . . . ?
O3 S1 C111 F2 -58.40(19) . . . . ?
O3 S1 C111 F3 -178.71(17) . . . . ?
F4 C112 S2 O6 -55.8(4) . . . . ?
F4 C112 S2 O5 66.5(4) . . . . ?
F4 C112 S2 O4 -172.7(3) . . . . ?
F5 C112 S2 O6 -175.4(3) . . . . ?
F5 C112 S2 O5 -53.1(4) . . . . ?
F5 C112 S2 O4 67.7(4) . . . . ?
F6 C112 S2 O6 61.1(4) . . . . ?
F6 C112 S2 O5 -176.6(4) . . . . ?
F6 C112 S2 O4 -55.8(4) . . . . ?
F5B C114 S2B O6B -62.9(15) . . . . ?
F5B C114 S2B O5B 54.9(15) . . . . ?
F5B C114 S2B O4B 172.2(12) . . . . ?
F4B C114 S2B O6B 176.9(17) . . . . ?
F4B C114 S2B O5B -65.3(19) . . . . ?
F4B C114 S2B O4B 52.0(19) . . . . ?
F6B C114 S2B O6B 48.8(17) . . . . ?
F6B C114 S2B O5B 166.5(15) . . . . ?
F6B C114 S2B O4B -76.2(16) . . . . ?
F5C C113 S2C O6C -56.3(18) . . . . ?
F5C C113 S2C O5C 60.0(19) . . . . ?
F5C C113 S2C O4C -177.7(14) . . . . ?
F6C C113 S2C O6C -171(2) . . . . ?
F6C C113 S2C O5C -55(2) . . . . ?
F6C C113 S2C O4C 67(2) . . . . ?
F4C C113 S2C O6C 57.4(19) . . . . ?
F4C C113 S2C O5C 173.7(15) . . . . ?
F4C C113 S2C O4C -64.0(17) . . . . ?

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

data_mw1
_database_code_depnum_ccdc_archive 'CCDC 2244199'
loop_
_audit_author_name
_audit_author_address
'Loewe P.'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2022-06-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C56 H75 F3 N6 O3 P S), 2(C F3 O3 S), 0.5(C4 H10 O), 0.25(C7 H8)'
_chemical_formula_sum            'C117.75 H157 F12 N12 O12.50 P2 S4'
_chemical_formula_weight         2358.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5828(4)
_cell_length_b                   48.1844(12)
_cell_length_c                   19.0661(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.090(2)
_cell_angle_gamma                90
_cell_volume                     12470.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9158
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4998
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            120521
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.450
_diffrn_reflns_theta_max         26.450
_diffrn_reflns_theta_min         1.149
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   microsource
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20019
_reflns_number_total             25293
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1707
_refine_ls_number_reflns         25293
_refine_ls_number_restraints     552
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0981
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+97.6187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2195
_refine_ls_wR_factor_ref         0.2281
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H7 of C7, H18 of C18, H20 of C20, H22 of C22, H3 of C3,
  H2 of C2, H13 of C13, H6 of C6, H10 of C10, H19 of C19, H8 of C8, H45 of C45,
  H46 of C46, H35 of C35, H47 of C47, H33 of C33, H30 of C30, H49 of C49, H29
  of C29, H34 of C34, H37 of C37, H52 of C52, H40 of C40, H64 of C64, H75 of
  C75, H76 of C76, H59 of C59, H58 of C58, H74 of C74, H66 of C66, H81 of C81,
  H63 of C63, H69 of C69, H62 of C62, H78 of C78, H101 of C101, H102 of C102,
  H105 of C105, H91 of C91, H89 of C89, H93 of C93, H96 of C96, H86 of C86,
  H103 of C103, H108 of C108, H85 of C85, H90 of C90, H1E of C1E, H1C of C1C,
  H1D of C1D, H1F of C1F, H1G of C1G, H25 of C25
 At 1.5 times of:
  All H(H) groups, H15A of C15, All C(H,H,H) groups
2. Restrained distances
 F12A-C116 = F14A-C116 = F13A-C116
 1.35 with sigma of 0.02
 C1G-C1B = C1G-C1F = C1F-C1E = C1E-C1D = C1D-C1C = C1C-C1B
 1.39 with sigma of 0.02
 C1B-C1F \\sim C1B-C1D \\sim C1G-C1E \\sim C1C-C1G \\sim C1D-C1F \\sim C1C-C1E
 with sigma of 0.04
 S2-O4 \\sim S2A-O4 \\sim S2A-O6A \\sim S2-O6 \\sim S2-O5 \\sim S2A-O5A
 with sigma of 0.02
 O4-O6A \\sim O6A-O5A \\sim O5A-O4
 with sigma of 0.02
 F14A-F13A \\sim F13A-F12A \\sim F12A-F14A
 with sigma of 0.02
 C1A-C1G \\sim C1A-C1C
 with sigma of 0.04
 S1A-C56A \\sim S1-C56
 with sigma of 0.02
 F1A-C56A \\sim F2A-C56A \\sim F3A-C56A \\sim F1-C56 \\sim F3-C56 \\sim F2-C56
 with sigma of 0.02
 C204-C203 \\sim C201-C200
 with sigma of 0.02
 S4A-C116 \\sim S4-C114
 with sigma of 0.02
 F5A-C115 \\sim F4A-C115 \\sim F6A-C115 \\sim F5-C112 \\sim F4-C112 \\sim
F6-C112
 with sigma of 0.02
 S2A-C115 \\sim S2-C112
 with sigma of 0.02
3. Restrained planarity
 C1E, C1D, C1C, C1B, C1G, C1A, C1F
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O6A \\sim O6 \\sim S2A \\sim S2 \\sim O5A \\sim O5 \\sim C115 \\sim F5A \\sim
F4A \\sim F4 \\sim F6 \\sim C112 \\sim F5 \\sim F6A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 2A
F13A \\sim F14A \\sim C116 \\sim F12A \\sim S4A \\sim O13A \\sim O12A \\sim
O14A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within
2A
C1E \\sim C1F \\sim C1G \\sim C1B \\sim C1C \\sim C1D \\sim C1A: within 1.9A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.9A
C200 \\sim C201 \\sim O202 \\sim C203 \\sim C204: within 1.9A with sigma of
0.02 and sigma for terminal atoms of 0.03 within 1.9A
S1A \\sim S1 \\sim O2 \\sim F1A \\sim C56A \\sim F2A \\sim F3A \\sim F1 \\sim
F3 \\sim F2 \\sim C56 \\sim O3A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C1F) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.02
5. Others
 Sof(O3A)=Sof(S1A)=Sof(C56A)=Sof(F2A)=Sof(F1A)=Sof(F3A)=1-FVAR(1)
 Sof(S1)=Sof(O2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C56)=FVAR(1)
 Sof(O6A)=Sof(S2A)=Sof(O5A)=Sof(F4A)=Sof(C115)=Sof(F6A)=Sof(F5A)=1-FVAR(2)
 Sof(S2)=Sof(O5)=Sof(O6)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(C112)=FVAR(2)
 Sof(F14A)=Sof(F13A)=Sof(C116)=Sof(F12A)=Sof(S4A)=Sof(O13A)=Sof(O12A)=
 Sof(O14A)=1-FVAR(3)
 Sof(S4)=Sof(O12)=Sof(O13)=Sof(O14)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(C114)=FVAR(3)
 Fixed Sof: C200(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C201(0.5) H20D(0.5)
 H20E(0.5) O202(0.5) C203(0.5) H20F(0.5) H20G(0.5) C204(0.5) H20H(0.5)
 H20I(0.5) H20J(0.5) C1A(0.25) H1AA(0.25) H1AB(0.25) H1AC(0.25) C1B(0.25)
 C1C(0.25) H1C(0.25) C1D(0.25) H1D(0.25) C1E(0.25) H1E(0.25) C1F(0.25)
 H1F(0.25) C1G(0.25) H1G(0.25)
 Fixed Uiso: H15B(0.05)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C37(H37), C40(H40), C49(H49),
 C52(H52), C66(H66), C69(H69), C78(H78), C81(H81), C93(H93), C96(H96),
 C105(H105), C108(H108)
6.b Secondary CH2 refined with riding coordinates:
 C201(H20D,H20E), C203(H20F,H20G)
6.c Me refined with riding coordinates:
 C11(H11G,H11H,H11I), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C79(H79A,H79B,H79C),
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C94(H94A,H94B,
 H94C), C95(H95A,H95B,H95C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C),
 C106(H10A,H10B,H10C), C107(H10D,H10E,H10F), C109(H10G,H10H,H10I), C110(H11A,
 H11B,H11C), C111(H11D,H11E,H11F), C200(H20A,H20B,H20C), C204(H20H,H20I,H20J)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C45(H45), C46(H46), C47(H47),
  C58(H58), C59(H59), C62(H62), C63(H63), C64(H64), C74(H74), C75(H75),
 C76(H76), C85(H85), C86(H86), C89(H89), C90(H90), C91(H91), C101(H101),
 C102(H102), C103(H103), C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C1G(H1G)
6.e Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.35759(10) 0.59537(2) 0.23365(6) 0.0159(3) Uani 1 1 d . . . . .
P2 P 0.79572(9) 0.66713(2) 0.76729(6) 0.0130(2) Uani 1 1 d . . . . .
S1 S 0.14314(14) 0.59184(4) 0.20345(12) 0.0270(4) Uani 0.904(4) 1 d D U P A 1
S2 S 0.83056(12) 0.69129(4) 0.62655(7) 0.0168(3) Uani 0.919(4) 1 d D U P B 1
S3 S 0.32237(8) 0.74762(2) 0.45777(6) 0.0117(2) Uani 1 1 d . . . . .
S4 S 0.36466(11) 0.56914(3) 0.73794(10) 0.0218(4) Uani 0.932(5) 1 d D . P C 1
O1 O 0.2477(3) 0.57912(7) 0.21023(18) 0.0228(8) Uani 1 1 d . . . . .
O2 O 0.0755(4) 0.57511(12) 0.2388(3) 0.0428(13) Uani 0.904(4) 1 d . U P A 1
O3 O 0.1443(3) 0.62070(8) 0.2125(2) 0.0340(10) Uani 1 1 d . . . . .
O4 O 0.7930(3) 0.69244(7) 0.70213(16) 0.0186(7) Uani 1 1 d D . . . .
O5 O 0.8838(3) 0.71577(10) 0.6125(2) 0.0293(10) Uani 0.919(4) 1 d D U P B 1
O6 O 0.8637(3) 0.66401(9) 0.6108(2) 0.0220(9) Uani 0.919(4) 1 d D U P B 1
O9 O 0.3819(2) 0.74577(7) 0.39640(17) 0.0191(7) Uani 1 1 d . . . . .
O10 O 0.2378(2) 0.72961(7) 0.45616(18) 0.0175(7) Uani 1 1 d . . . . .
O11 O 0.3069(3) 0.77525(7) 0.48183(19) 0.0228(8) Uani 1 1 d . . . . .
O12 O 0.3978(6) 0.55509(12) 0.6770(4) 0.0336(15) Uani 0.932(5) 1 d . . P C 1
O13 O 0.3264(4) 0.59631(10) 0.7263(3) 0.0350(13) Uani 0.932(5) 1 d . . P C 1
O14 O 0.4285(4) 0.56547(14) 0.7996(2) 0.0482(15) Uani 0.932(5) 1 d . . P C 1
N1 N 0.3396(3) 0.61423(8) 0.2973(2) 0.0152(8) Uani 1 1 d . . . . .
N2 N 0.2612(3) 0.64439(8) 0.37654(19) 0.0108(8) Uani 1 1 d . . . . .
N3 N 0.3382(3) 0.66488(7) 0.29266(19) 0.0117(8) Uani 1 1 d . . . . .
N4 N 0.4272(3) 0.57104(8) 0.2546(2) 0.0199(9) Uani 1 1 d . . . . .
N5 N 0.4726(3) 0.53269(8) 0.1784(2) 0.0195(9) Uani 1 1 d . . . . .
N6 N 0.4755(3) 0.52605(8) 0.2909(2) 0.0195(9) Uani 1 1 d . . . . .
N7 N 0.7780(3) 0.68398(8) 0.8349(2) 0.0124(8) Uani 1 1 d . . . . .
N8 N 0.6232(3) 0.70792(8) 0.85677(19) 0.0113(8) Uani 1 1 d . . . . .
N9 N 0.7571(3) 0.72164(8) 0.9115(2) 0.0135(8) Uani 1 1 d . . . . .
N10 N 0.8997(3) 0.65401(8) 0.7720(2) 0.0151(8) Uani 1 1 d . . . . .
N11 N 1.0538(3) 0.63946(8) 0.73138(19) 0.0124(8) Uani 1 1 d . . . . .
N12 N 0.9376(3) 0.60844(8) 0.7250(2) 0.0172(9) Uani 1 1 d . . . . .
F1 F 0.1094(4) 0.55909(9) 0.0967(2) 0.0593(14) Uani 0.904(4) 1 d D U P A 1
F2 F 0.1861(4) 0.59637(12) 0.0720(2) 0.0608(15) Uani 0.904(4) 1 d D U P A 1
F3 F 0.0318(4) 0.59769(11) 0.0922(3) 0.0700(16) Uani 0.904(4) 1 d D U P A 1
F4 F 0.7305(3) 0.69129(9) 0.50901(17) 0.0390(10) Uani 0.919(4) 1 d D U P B 1
F5 F 0.6453(3) 0.67833(9) 0.59683(19) 0.0356(9) Uani 0.919(4) 1 d D U P B 1
F6 F 0.6808(3) 0.72145(7) 0.58217(17) 0.0296(8) Uani 0.919(4) 1 d D U P B 1
F9 F 0.3606(2) 0.73236(7) 0.58783(15) 0.0292(7) Uani 1 1 d . . . . .
F10 F 0.4289(3) 0.70674(7) 0.51163(18) 0.0387(9) Uani 1 1 d . . . . .
F11 F 0.4867(2) 0.74750(8) 0.53468(16) 0.0344(8) Uani 1 1 d . . . . .
F12 F 0.1876(3) 0.54910(8) 0.7099(2) 0.0441(11) Uani 0.932(5) 1 d . . P C 1
F13 F 0.2780(3) 0.52271(9) 0.7756(3) 0.0563(14) Uani 0.932(5) 1 d . . P C 1
F14 F 0.2143(3) 0.55982(10) 0.8180(2) 0.0558(13) Uani 0.932(5) 1 d . . P C 1
C1 C 0.3138(3) 0.63930(9) 0.3177(2) 0.0111(9) Uani 1 1 d . . . . .
C2 C 0.2558(3) 0.67298(9) 0.3875(2) 0.0120(9) Uani 1 1 d . . . . .
H2 H 0.223914 0.681896 0.424877 0.014 Uiso 1 1 calc R U . . .
C3 C 0.3029(3) 0.68558(10) 0.3365(2) 0.0152(10) Uani 1 1 d . . . . .
H3 H 0.310981 0.705026 0.330946 0.018 Uiso 1 1 calc R U . . .
C4 C 0.2388(4) 0.62441(10) 0.4298(2) 0.0152(10) Uani 1 1 d . . . . .
C5 C 0.1399(4) 0.61714(10) 0.4388(3) 0.0185(10) Uani 1 1 d . . . . .
C6 C 0.1211(4) 0.59977(11) 0.4951(3) 0.0219(11) Uani 1 1 d . . . . .
H6 H 0.054978 0.594722 0.503638 0.026 Uiso 1 1 calc R U . . .
C7 C 0.1967(4) 0.58964(11) 0.5390(3) 0.0232(11) Uani 1 1 d . . . . .
H7 H 0.181986 0.577232 0.575950 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2925(4) 0.59746(10) 0.5294(2) 0.0206(11) Uani 1 1 d . . . . .
H8 H 0.343554 0.590265 0.559595 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3161(4) 0.61584(10) 0.4760(2) 0.0155(10) Uani 1 1 d . . . . .
C10 C 0.4200(4) 0.62678(10) 0.4703(3) 0.0188(10) Uani 1 1 d . . . . .
H10 H 0.418082 0.642608 0.436384 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4896(4) 0.60486(11) 0.4429(3) 0.0221(11) Uani 1 1 d . . . . .
H11G H 0.555898 0.612743 0.440053 0.033 Uiso 1 1 calc R U . . .
H11H H 0.491646 0.588928 0.474858 0.033 Uiso 1 1 calc R U . . .
H11I H 0.466199 0.598819 0.396143 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4602(4) 0.63770(13) 0.5410(3) 0.0310(13) Uani 1 1 d . . . . .
H12A H 0.527398 0.644634 0.535917 0.047 Uiso 1 1 calc R U . . .
H12B H 0.418112 0.652800 0.556865 0.047 Uiso 1 1 calc R U . . .
H12C H 0.460903 0.622651 0.575634 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0553(4) 0.62879(12) 0.3933(3) 0.0274(12) Uani 1 1 d . . . . .
H13 H 0.082845 0.635783 0.348656 0.033 Uiso 1 1 calc R U . . .
C14 C 0.0060(5) 0.65313(14) 0.4297(4) 0.0393(15) Uani 1 1 d . . . . .
H14A H -0.048126 0.660266 0.399410 0.059 Uiso 1 1 calc R U . . .
H14B H -0.019958 0.646831 0.474238 0.059 Uiso 1 1 calc R U . . .
H14C H 0.054470 0.667886 0.438673 0.059 Uiso 1 1 calc R U . . .
C15 C -0.0225(5) 0.60667(14) 0.3745(3) 0.0383(15) Uani 1 1 d . . . . .
H15A H -0.075453 0.615002 0.345209 0.057 Uiso 1 1 calc R U . . .
H15B H 0.008050 0.591560 0.348577 0.050 Uiso 1 1 calc R U . . .
H15C H -0.049750 0.599314 0.417560 0.075 Uiso 1 1 calc R U . . .
C16 C 0.3970(4) 0.67097(9) 0.2327(2) 0.0139(9) Uani 1 1 d . . . . .
C17 C 0.4994(4) 0.66745(10) 0.2403(2) 0.0161(10) Uani 1 1 d . . . . .
C18 C 0.5542(4) 0.67455(10) 0.1828(3) 0.0203(10) Uani 1 1 d . . . . .
H18 H 0.623682 0.672234 0.185428 0.024 Uiso 1 1 calc R U . . .
C19 C 0.5093(4) 0.68497(10) 0.1216(3) 0.0219(11) Uani 1 1 d . . . . .
H19 H 0.548299 0.689735 0.083032 0.026 Uiso 1 1 calc R U . . .
C20 C 0.4085(4) 0.68843(10) 0.1166(2) 0.0172(10) Uani 1 1 d . . . . .
H20 H 0.378885 0.695807 0.074709 0.021 Uiso 1 1 calc R U . . .
C21 C 0.3494(4) 0.68125(9) 0.1722(2) 0.0149(9) Uani 1 1 d . . . . .
C22 C 0.5499(4) 0.65855(10) 0.3092(3) 0.0186(10) Uani 1 1 d . . . . .
H22 H 0.502655 0.646432 0.334109 0.022 Uiso 1 1 calc R U . . .
C23 C 0.6433(5) 0.64167(14) 0.2996(3) 0.0381(15) Uani 1 1 d . . . . .
H23A H 0.672228 0.636606 0.345700 0.057 Uiso 1 1 calc R U . . .
H23B H 0.627117 0.624792 0.272957 0.057 Uiso 1 1 calc R U . . .
H23C H 0.690672 0.652765 0.274033 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5702(5) 0.68402(13) 0.3560(3) 0.0401(16) Uani 1 1 d . . . . .
H24A H 0.602767 0.678114 0.400193 0.060 Uiso 1 1 calc R U . . .
H24B H 0.613068 0.696971 0.331755 0.060 Uiso 1 1 calc R U . . .
H24C H 0.507875 0.693218 0.365721 0.060 Uiso 1 1 calc R U . . .
C25 C 0.2385(4) 0.68505(10) 0.1660(2) 0.0176(10) Uani 1 1 d . . . . .
H25 H 0.208430 0.674447 0.204857 0.021 Uiso 1 1 calc R U . . .
C26 C 0.1953(4) 0.67388(11) 0.0961(3) 0.0243(11) Uani 1 1 d . . . . .
H26A H 0.123812 0.676701 0.094015 0.036 Uiso 1 1 calc R U . . .
H26B H 0.224756 0.683791 0.057146 0.036 Uiso 1 1 calc R U . . .
H26C H 0.209771 0.654021 0.092407 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2113(4) 0.71562(10) 0.1740(3) 0.0223(11) Uani 1 1 d . . . . .
H27A H 0.139563 0.717688 0.169840 0.033 Uiso 1 1 calc R U . . .
H27B H 0.235077 0.722288 0.220135 0.033 Uiso 1 1 calc R U . . .
H27C H 0.241857 0.726491 0.137190 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4540(4) 0.54540(10) 0.2408(2) 0.0180(10) Uani 1 1 d . . . . .
C29 C 0.5043(4) 0.50560(10) 0.1907(3) 0.0223(11) Uani 1 1 d . . . . .
H29 H 0.521851 0.492451 0.156148 0.027 Uiso 1 1 calc R U . . .
C30 C 0.5056(4) 0.50150(11) 0.2604(3) 0.0237(11) Uani 1 1 d . . . . .
H30 H 0.523798 0.484885 0.284391 0.028 Uiso 1 1 calc R U . . .
C31 C 0.4669(4) 0.54513(10) 0.1093(3) 0.0231(11) Uani 1 1 d . . . . .
C32 C 0.5431(5) 0.56306(11) 0.0914(3) 0.0275(13) Uani 1 1 d . . . . .
C33 C 0.5383(6) 0.57380(12) 0.0235(3) 0.0413(17) Uani 1 1 d . . . . .
H33 H 0.588854 0.585899 0.008827 0.050 Uiso 1 1 calc R U . . .
C34 C 0.4618(6) 0.56721(14) -0.0228(3) 0.0481(19) Uani 1 1 d . . . . .
H34 H 0.460020 0.574888 -0.068692 0.058 Uiso 1 1 calc R U . . .
C35 C 0.3883(6) 0.54980(14) -0.0036(3) 0.0458(18) Uani 1 1 d . . . . .
H35 H 0.336131 0.545690 -0.036436 0.055 Uiso 1 1 calc R U . . .
C36 C 0.3879(5) 0.53778(12) 0.0636(3) 0.0349(15) Uani 1 1 d . . . . .
C37 C 0.6290(5) 0.56976(12) 0.1422(3) 0.0338(14) Uani 1 1 d . . . . .
H37 H 0.602274 0.570650 0.190356 0.041 Uiso 1 1 calc R U . . .
C38 C 0.7072(5) 0.54674(14) 0.1428(4) 0.0432(16) Uani 1 1 d . . . . .
H38A H 0.761280 0.551629 0.175944 0.065 Uiso 1 1 calc R U . . .
H38B H 0.677467 0.529202 0.157259 0.065 Uiso 1 1 calc R U . . .
H38C H 0.732663 0.544686 0.095687 0.065 Uiso 1 1 calc R U . . .
C39 C 0.6771(5) 0.59781(14) 0.1278(4) 0.0449(17) Uani 1 1 d . . . . .
H39A H 0.731591 0.600935 0.162082 0.067 Uiso 1 1 calc R U . . .
H39B H 0.702471 0.597839 0.080367 0.067 Uiso 1 1 calc R U . . .
H39C H 0.628215 0.612616 0.131878 0.067 Uiso 1 1 calc R U . . .
C40 C 0.3077(5) 0.51648(14) 0.0754(3) 0.0418(16) Uani 1 1 d . . . . .
H40 H 0.249075 0.522948 0.046690 0.050 Uiso 1 1 calc R U . . .
C41 C 0.3356(6) 0.48842(14) 0.0446(4) 0.053(2) Uani 1 1 d . . . . .
H41A H 0.283194 0.474954 0.052734 0.080 Uiso 1 1 calc R U . . .
H41B H 0.344313 0.490380 -0.005946 0.080 Uiso 1 1 calc R U . . .
H41C H 0.397314 0.481920 0.067295 0.080 Uiso 1 1 calc R U . . .
C42 C 0.2704(6) 0.51185(15) 0.1503(4) 0.0491(18) Uani 1 1 d . . . . .
H42A H 0.219110 0.497540 0.148991 0.074 Uiso 1 1 calc R U . . .
H42B H 0.325347 0.505854 0.181473 0.074 Uiso 1 1 calc R U . . .
H42C H 0.243152 0.529235 0.167961 0.074 Uiso 1 1 calc R U . . .
C43 C 0.4775(4) 0.53080(10) 0.3662(2) 0.0220(11) Uani 1 1 d . . . . .
C44 C 0.5694(4) 0.53339(10) 0.4001(3) 0.0233(11) Uani 1 1 d . . . . .
C45 C 0.5697(5) 0.53579(10) 0.4734(3) 0.0278(13) Uani 1 1 d . . . . .
H45 H 0.630719 0.537680 0.498817 0.033 Uiso 1 1 calc R U . . .
C46 C 0.4842(5) 0.53547(11) 0.5091(3) 0.0289(13) Uani 1 1 d . . . . .
H46 H 0.486960 0.536733 0.558873 0.035 Uiso 1 1 calc R U . . .
C47 C 0.3936(4) 0.53333(10) 0.4737(3) 0.0246(12) Uani 1 1 d . . . . .
H47 H 0.334781 0.533847 0.499149 0.029 Uiso 1 1 calc R U . . .
C48 C 0.3882(4) 0.53040(10) 0.4003(3) 0.0236(11) Uani 1 1 d . . . . .
C49 C 0.6653(4) 0.53465(12) 0.3615(3) 0.0287(13) Uani 1 1 d . . . . .
H49 H 0.649204 0.530532 0.310942 0.034 Uiso 1 1 calc R U . . .
C50 C 0.7389(6) 0.51310(18) 0.3874(4) 0.060(2) Uani 1 1 d . . . . .
H50A H 0.708833 0.494641 0.384225 0.091 Uiso 1 1 calc R U . . .
H50B H 0.797045 0.513670 0.358438 0.091 Uiso 1 1 calc R U . . .
H50C H 0.758674 0.517033 0.436351 0.091 Uiso 1 1 calc R U . . .
C51 C 0.7079(6) 0.56373(14) 0.3652(4) 0.0495(19) Uani 1 1 d . . . . .
H51A H 0.658247 0.577075 0.348007 0.074 Uiso 1 1 calc R U . . .
H51B H 0.727393 0.568131 0.413921 0.074 Uiso 1 1 calc R U . . .
H51C H 0.765764 0.564769 0.336008 0.074 Uiso 1 1 calc R U . . .
C52 C 0.2897(4) 0.52670(11) 0.3613(3) 0.0258(12) Uani 1 1 d . . . . .
H52 H 0.300826 0.529206 0.310090 0.031 Uiso 1 1 calc R U . . .
C53 C 0.2531(6) 0.49743(13) 0.3717(5) 0.059(2) Uani 1 1 d . . . . .
H53A H 0.303543 0.484213 0.357607 0.088 Uiso 1 1 calc R U . . .
H53B H 0.239301 0.494573 0.421268 0.088 Uiso 1 1 calc R U . . .
H53C H 0.192680 0.494512 0.342962 0.088 Uiso 1 1 calc R U . . .
C54 C 0.2151(6) 0.54782(15) 0.3821(4) 0.0505(19) Uani 1 1 d . . . . .
H54A H 0.241291 0.566504 0.374653 0.076 Uiso 1 1 calc R U . . .
H54B H 0.154391 0.545348 0.353445 0.076 Uiso 1 1 calc R U . . .
H54C H 0.201012 0.545409 0.431751 0.076 Uiso 1 1 calc R U . . .
C55 C 0.3824(4) 0.61164(10) 0.1520(2) 0.0212(11) Uani 1 1 d . . . . .
H55A H 0.392310 0.597388 0.116235 0.032 Uiso 1 1 calc R U . . .
H55B H 0.326530 0.623428 0.137359 0.032 Uiso 1 1 calc R U . . .
H55C H 0.441942 0.623033 0.157479 0.032 Uiso 1 1 calc R U . . .
C56 C 0.1160(5) 0.58578(15) 0.1089(4) 0.0415(17) Uani 0.904(4) 1 d D U P A 1
C57 C 0.7214(3) 0.70308(9) 0.8633(2) 0.0113(9) Uani 1 1 d . . . . .
C58 C 0.5973(3) 0.72936(10) 0.9009(2) 0.0149(10) Uani 1 1 d . . . . .
H58 H 0.532865 0.736530 0.906481 0.018 Uiso 1 1 calc R U . . .
C59 C 0.6802(3) 0.73806(10) 0.9344(2) 0.0163(10) Uani 1 1 d . . . . .
H59 H 0.685546 0.752736 0.967542 0.020 Uiso 1 1 calc R U . . .
C60 C 0.5531(3) 0.69203(10) 0.8141(2) 0.0119(9) Uani 1 1 d . . . . .
C61 C 0.5188(3) 0.66732(10) 0.8423(2) 0.0165(10) Uani 1 1 d . . . . .
C62 C 0.4564(4) 0.65092(10) 0.7998(3) 0.0193(10) Uani 1 1 d . . . . .
H62 H 0.431952 0.633888 0.817280 0.023 Uiso 1 1 calc R U . . .
C63 C 0.4299(4) 0.65936(10) 0.7323(3) 0.0187(10) Uani 1 1 d . . . . .
H63 H 0.390559 0.647580 0.702772 0.022 Uiso 1 1 calc R U . . .
C64 C 0.4600(3) 0.68460(10) 0.7079(2) 0.0161(10) Uani 1 1 d . . . . .
H64 H 0.437369 0.690462 0.662551 0.019 Uiso 1 1 calc R U . . .
C65 C 0.5228(3) 0.70203(10) 0.7474(2) 0.0137(9) Uani 1 1 d . . . . .
C66 C 0.5414(4) 0.73082(10) 0.7182(2) 0.0168(10) Uani 1 1 d . . . . .
H66 H 0.537112 0.728722 0.665991 0.020 Uiso 1 1 calc R U . . .
C67 C 0.6409(4) 0.74528(10) 0.7348(3) 0.0193(10) Uani 1 1 d . . . . .
H67A H 0.641170 0.763561 0.712261 0.029 Uiso 1 1 calc R U . . .
H67B H 0.650225 0.747509 0.785696 0.029 Uiso 1 1 calc R U . . .
H67C H 0.694452 0.733963 0.716975 0.029 Uiso 1 1 calc R U . . .
C68 C 0.4570(4) 0.75041(11) 0.7362(3) 0.0208(11) Uani 1 1 d . . . . .
H68A H 0.469770 0.768900 0.717095 0.031 Uiso 1 1 calc R U . . .
H68B H 0.394901 0.743245 0.715641 0.031 Uiso 1 1 calc R U . . .
H68C H 0.452486 0.751617 0.787258 0.031 Uiso 1 1 calc R U . . .
C69 C 0.5449(4) 0.65837(11) 0.9173(3) 0.0238(11) Uani 1 1 d . . . . .
H69 H 0.576391 0.674503 0.942290 0.029 Uiso 1 1 calc R U . . .
C70 C 0.6194(4) 0.63453(13) 0.9178(3) 0.0349(15) Uani 1 1 d . . . . .
H70A H 0.635391 0.629026 0.966410 0.052 Uiso 1 1 calc R U . . .
H70B H 0.591029 0.618678 0.892019 0.052 Uiso 1 1 calc R U . . .
H70C H 0.679530 0.640617 0.895448 0.052 Uiso 1 1 calc R U . . .
C71 C 0.4533(4) 0.65013(12) 0.9567(3) 0.0303(13) Uani 1 1 d . . . . .
H71A H 0.472755 0.644501 1.004616 0.045 Uiso 1 1 calc R U . . .
H71B H 0.408244 0.665987 0.958358 0.045 Uiso 1 1 calc R U . . .
H71C H 0.420148 0.634621 0.932404 0.045 Uiso 1 1 calc R U . . .
C72 C 0.8578(3) 0.72381(10) 0.9383(2) 0.0137(9) Uani 1 1 d . . . . .
C73 C 0.9269(4) 0.73695(10) 0.8976(2) 0.0169(10) Uani 1 1 d . . . . .
C74 C 1.0217(4) 0.74019(11) 0.9261(3) 0.0209(11) Uani 1 1 d . . . . .
H74 H 1.070365 0.748988 0.899321 0.025 Uiso 1 1 calc R U . . .
C75 C 1.0462(4) 0.73069(11) 0.9935(3) 0.0216(11) Uani 1 1 d . . . . .
H75 H 1.111346 0.733016 1.012506 0.026 Uiso 1 1 calc R U . . .
C76 C 0.9754(4) 0.71783(11) 1.0330(3) 0.0214(11) Uani 1 1 d . . . . .
H76 H 0.992466 0.711609 1.079112 0.026 Uiso 1 1 calc R U . . .
C77 C 0.8796(3) 0.71390(10) 1.0058(2) 0.0168(10) Uani 1 1 d . . . . .
C78 C 0.9001(4) 0.74864(11) 0.8250(3) 0.0206(11) Uani 1 1 d . . . . .
H78 H 0.837815 0.739416 0.807919 0.025 Uiso 1 1 calc R U . . .
C79 C 0.9788(4) 0.74247(15) 0.7722(3) 0.0370(15) Uani 1 1 d . . . . .
H79A H 0.990052 0.722404 0.770070 0.055 Uiso 1 1 calc R U . . .
H79B H 0.956655 0.749209 0.725718 0.055 Uiso 1 1 calc R U . . .
H79C H 1.040247 0.751838 0.786707 0.055 Uiso 1 1 calc R U . . .
C80 C 0.8798(7) 0.77923(14) 0.8304(3) 0.053(2) Uani 1 1 d . . . . .
H80A H 0.829060 0.782394 0.864734 0.079 Uiso 1 1 calc R U . . .
H80B H 0.940387 0.788924 0.845461 0.079 Uiso 1 1 calc R U . . .
H80C H 0.856795 0.786296 0.784472 0.079 Uiso 1 1 calc R U . . .
C81 C 0.8052(4) 0.69851(11) 1.0487(3) 0.0212(11) Uani 1 1 d . . . . .
H81 H 0.738071 0.703865 1.030141 0.025 Uiso 1 1 calc R U . . .
C82 C 0.8150(6) 0.66765(14) 1.0402(4) 0.053(2) Uani 1 1 d . . . . .
H82A H 0.766149 0.658269 1.068434 0.079 Uiso 1 1 calc R U . . .
H82B H 0.803945 0.662696 0.990702 0.079 Uiso 1 1 calc R U . . .
H82C H 0.881340 0.661848 1.055995 0.079 Uiso 1 1 calc R U . . .
C83 C 0.8123(5) 0.70655(15) 1.1256(3) 0.0389(16) Uani 1 1 d . . . . .
H83A H 0.805781 0.726727 1.129956 0.058 Uiso 1 1 calc R U . . .
H83B H 0.759472 0.697425 1.150538 0.058 Uiso 1 1 calc R U . . .
H83C H 0.876300 0.700703 1.145906 0.058 Uiso 1 1 calc R U . . .
C84 C 0.9565(3) 0.63550(9) 0.7425(2) 0.0122(9) Uani 1 1 d . . . . .
C85 C 1.0955(4) 0.61482(10) 0.7077(2) 0.0167(10) Uani 1 1 d . . . . .
H85 H 1.162515 0.612069 0.696838 0.020 Uiso 1 1 calc R U . . .
C86 C 1.0239(4) 0.59586(11) 0.7031(3) 0.0204(11) Uani 1 1 d . . . . .
H86 H 1.030424 0.577224 0.687643 0.024 Uiso 1 1 calc R U . . .
C87 C 1.1117(3) 0.66315(10) 0.7559(2) 0.0119(9) Uani 1 1 d . . . . .
C88 C 1.1441(3) 0.68268(10) 0.7074(2) 0.0153(10) Uani 1 1 d . . . . .
C89 C 1.2037(4) 0.70406(11) 0.7340(3) 0.0205(11) Uani 1 1 d . . . . .
H89 H 1.227777 0.717683 0.702992 0.025 Uiso 1 1 calc R U . . .
C90 C 1.2281(4) 0.70576(12) 0.8048(3) 0.0237(11) Uani 1 1 d . . . . .
H90 H 1.268231 0.720643 0.821703 0.028 Uiso 1 1 calc R U . . .
C91 C 1.1954(4) 0.68630(12) 0.8515(3) 0.0241(12) Uani 1 1 d . . . . .
H91 H 1.212940 0.687909 0.899998 0.029 Uiso 1 1 calc R U . . .
C92 C 1.1368(3) 0.66428(11) 0.8277(2) 0.0171(10) Uani 1 1 d . . . . .
C93 C 1.1220(4) 0.68019(11) 0.6290(2) 0.0180(10) Uani 1 1 d . . . . .
H93 H 1.060314 0.669108 0.621495 0.022 Uiso 1 1 calc R U . . .
C94 C 1.1073(4) 0.70841(12) 0.5940(3) 0.0278(12) Uani 1 1 d . . . . .
H94A H 1.093243 0.705845 0.543684 0.042 Uiso 1 1 calc R U . . .
H94B H 1.051854 0.717995 0.614956 0.042 Uiso 1 1 calc R U . . .
H94C H 1.167204 0.719547 0.601044 0.042 Uiso 1 1 calc R U . . .
C95 C 1.2066(4) 0.66472(11) 0.5952(3) 0.0239(11) Uani 1 1 d . . . . .
H95A H 1.192603 0.663063 0.544541 0.036 Uiso 1 1 calc R U . . .
H95B H 1.268094 0.675026 0.603447 0.036 Uiso 1 1 calc R U . . .
H95C H 1.213119 0.646158 0.615833 0.036 Uiso 1 1 calc R U . . .
C96 C 1.1050(4) 0.64189(12) 0.8784(3) 0.0241(11) Uani 1 1 d . . . . .
H96 H 1.066010 0.627720 0.850943 0.029 Uiso 1 1 calc R U . . .
C97 C 1.0387(4) 0.65400(14) 0.9341(3) 0.0331(14) Uani 1 1 d . . . . .
H97A H 1.019194 0.639218 0.966023 0.050 Uiso 1 1 calc R U . . .
H97B H 1.074764 0.668388 0.960696 0.050 Uiso 1 1 calc R U . . .
H97C H 0.979786 0.662125 0.911083 0.050 Uiso 1 1 calc R U . . .
C98 C 1.1952(5) 0.62736(15) 0.9124(3) 0.0381(15) Uani 1 1 d . . . . .
H98A H 1.173439 0.613023 0.944870 0.057 Uiso 1 1 calc R U . . .
H98B H 1.234008 0.618773 0.875913 0.057 Uiso 1 1 calc R U . . .
H98C H 1.235890 0.641006 0.938304 0.057 Uiso 1 1 calc R U . . .
C99 C 0.8451(4) 0.59377(10) 0.7326(3) 0.0211(11) Uani 1 1 d . . . . .
C100 C 0.8198(4) 0.58553(11) 0.8000(3) 0.0249(12) Uani 1 1 d . . . . .
C101 C 0.7287(4) 0.57237(12) 0.8060(4) 0.0336(14) Uani 1 1 d . . . . .
H101 H 0.708051 0.566620 0.850817 0.040 Uiso 1 1 calc R U . . .
C102 C 0.6683(4) 0.56764(12) 0.7470(3) 0.0330(14) Uani 1 1 d . . . . .
H102 H 0.605675 0.559274 0.752218 0.040 Uiso 1 1 calc R U . . .
C103 C 0.6971(4) 0.57480(12) 0.6812(3) 0.0305(13) Uani 1 1 d . . . . .
H103 H 0.655219 0.570640 0.641625 0.037 Uiso 1 1 calc R U . . .
C104 C 0.7871(4) 0.58811(10) 0.6714(3) 0.0240(11) Uani 1 1 d . . . . .
C105 C 0.8890(4) 0.59004(13) 0.8637(3) 0.0325(13) Uani 1 1 d . . . . .
H105 H 0.922415 0.608317 0.857383 0.039 Uiso 1 1 calc R U . . .
C106 C 0.9682(6) 0.5679(2) 0.8671(4) 0.068(3) Uani 1 1 d . . . . .
H10A H 1.012043 0.571128 0.908272 0.101 Uiso 1 1 calc R U . . .
H10B H 0.937539 0.549603 0.870662 0.101 Uiso 1 1 calc R U . . .
H10C H 1.006427 0.568747 0.824501 0.101 Uiso 1 1 calc R U . . .
C107 C 0.8380(5) 0.59102(15) 0.9344(4) 0.0450(17) Uani 1 1 d . . . . .
H10D H 0.786618 0.605298 0.932569 0.068 Uiso 1 1 calc R U . . .
H10E H 0.808312 0.572922 0.943717 0.068 Uiso 1 1 calc R U . . .
H10F H 0.886710 0.595465 0.971912 0.068 Uiso 1 1 calc R U . . .
C108 C 0.8196(4) 0.59518(12) 0.5982(3) 0.0282(12) Uani 1 1 d . . . . .
H108 H 0.873648 0.609220 0.602746 0.034 Uiso 1 1 calc R U . . .
C109 C 0.8613(5) 0.56910(12) 0.5641(3) 0.0333(13) Uani 1 1 d . . . . .
H10G H 0.882293 0.573608 0.516825 0.050 Uiso 1 1 calc R U . . .
H10H H 0.917819 0.562315 0.592521 0.050 Uiso 1 1 calc R U . . .
H10I H 0.810288 0.554709 0.561174 0.050 Uiso 1 1 calc R U . . .
C110 C 0.7373(5) 0.60740(13) 0.5511(3) 0.0390(15) Uani 1 1 d . . . . .
H11A H 0.762712 0.611505 0.504785 0.058 Uiso 1 1 calc R U . . .
H11B H 0.683180 0.594000 0.546103 0.058 Uiso 1 1 calc R U . . .
H11C H 0.713063 0.624535 0.572136 0.058 Uiso 1 1 calc R U . . .
C111 C 0.6978(4) 0.64574(11) 0.7346(3) 0.0207(11) Uani 1 1 d . . . . .
H11D H 0.636006 0.656249 0.734067 0.031 Uiso 1 1 calc R U . . .
H11E H 0.711380 0.639755 0.686749 0.031 Uiso 1 1 calc R U . . .
H11F H 0.692035 0.629424 0.764820 0.031 Uiso 1 1 calc R U . . .
C112 C 0.7134(4) 0.69573(12) 0.5761(3) 0.0261(11) Uani 0.919(4) 1 d D U P B 1
C113 C 0.4045(4) 0.73274(11) 0.5256(3) 0.0193(10) Uani 1 1 d . . . . .
C114 C 0.2569(5) 0.54924(14) 0.7615(4) 0.0348(16) Uani 0.932(5) 1 d D . P C 1
C200 C 0.941(3) 0.5043(11) 1.039(3) 0.145(14) Uani 0.5 1 d D U P D -1
H20A H 0.971894 0.504212 1.085841 0.218 Uiso 0.5 1 calc R U P D -1
H20B H 0.908143 0.522184 1.030124 0.218 Uiso 0.5 1 calc R U P D -1
H20C H 0.891900 0.489352 1.034860 0.218 Uiso 0.5 1 calc R U P D -1
C201 C 1.0244(19) 0.4995(8) 0.981(2) 0.094(8) Uani 0.5 1 d D U P D -1
H20D H 1.074280 0.514442 0.986044 0.113 Uiso 0.5 1 calc R U P D -1
H20E H 1.058066 0.481667 0.990772 0.113 Uiso 0.5 1 calc R U P D -1
O202 O 0.9832(10) 0.4992(3) 0.9011(10) 0.094(4) Uani 0.5 1 d . U P D -1
C203 C 1.0490(18) 0.4944(6) 0.8457(15) 0.119(7) Uani 0.5 1 d D U P D -1
H20F H 1.075514 0.475332 0.849805 0.143 Uiso 0.5 1 calc R U P D -1
H20G H 1.105177 0.507470 0.850696 0.143 Uiso 0.5 1 calc R U P D -1
C204 C 0.9969(18) 0.4983(6) 0.7693(14) 0.117(8) Uani 0.5 1 d D U P D -1
H20H H 1.044975 0.494792 0.733251 0.175 Uiso 0.5 1 calc R U P D -1
H20I H 0.942154 0.485145 0.763632 0.175 Uiso 0.5 1 calc R U P D -1
H20J H 0.971822 0.517289 0.764524 0.175 Uiso 0.5 1 calc R U P D -1
C1A C 1.0687(18) 0.5292(6) 0.6054(15) 0.054(7) Uani 0.25 1 d D U P E -1
H1AA H 1.051700 0.519376 0.648280 0.081 Uiso 0.25 1 calc R U P E -1
H1AB H 1.040515 0.547919 0.605818 0.081 Uiso 0.25 1 calc R U P E -1
H1AC H 1.140555 0.530472 0.603078 0.081 Uiso 0.25 1 calc R U P E -1
C1B C 1.0300(16) 0.5144(8) 0.5456(16) 0.057(8) Uani 0.25 1 d D U P E -1
C1C C 1.0006(17) 0.4873(8) 0.5561(18) 0.060(8) Uani 0.25 1 d D U P E -1
H1C H 1.006092 0.478964 0.601208 0.072 Uiso 0.25 1 calc R U P E -1
C1D C 0.9628(19) 0.4727(9) 0.4983(19) 0.068(9) Uani 0.25 1 d D U P E -1
H1D H 0.941923 0.454068 0.503788 0.081 Uiso 0.25 1 calc R U P E -1
C1E C 0.955(2) 0.4850(9) 0.4331(19) 0.066(9) Uani 0.25 1 d D U P E -1
H1E H 0.929099 0.474635 0.394376 0.079 Uiso 0.25 1 calc R U P E -1
C1F C 0.984(2) 0.5121(9) 0.4228(17) 0.051(8) Uani 0.25 1 d D U P E -1
H1F H 0.978751 0.520448 0.377730 0.061 Uiso 0.25 1 calc R U P E -1
C1G C 1.023(2) 0.5268(9) 0.4804(16) 0.060(8) Uani 0.25 1 d D U P E -1
H1G H 1.043533 0.545430 0.474767 0.072 Uiso 0.25 1 calc R U P E -1
O3A O 0.154(6) 0.6002(16) 0.099(4) 0.054(6) Uani 0.096(4) 1 d . U P A 2
S1A S 0.1499(17) 0.5946(5) 0.1704(14) 0.043(4) Uani 0.096(4) 1 d D U P A 2
C56A C 0.065(3) 0.5656(7) 0.184(2) 0.049(4) Uani 0.096(4) 1 d D U P A 2
F2A F 0.095(4) 0.5419(8) 0.160(2) 0.059(7) Uani 0.096(4) 1 d D U P A 2
F1A F 0.060(4) 0.5594(11) 0.250(2) 0.055(7) Uani 0.096(4) 1 d D U P A 2
F3A F -0.021(3) 0.5754(10) 0.164(3) 0.064(6) Uani 0.096(4) 1 d D U P A 2
O6A O 0.878(3) 0.6606(9) 0.633(2) 0.023(3) Uani 0.081(4) 1 d D U P B 2
S2A S 0.8013(17) 0.6818(5) 0.6277(7) 0.030(2) Uani 0.081(4) 1 d D U P B 2
O5A O 0.852(3) 0.7061(7) 0.595(2) 0.027(3) Uani 0.081(4) 1 d D U P B 2
F4A F 0.721(3) 0.6685(10) 0.5145(18) 0.033(3) Uani 0.081(4) 1 d D U P B 2
C115 C 0.687(2) 0.6741(8) 0.5770(17) 0.033(2) Uani 0.081(4) 1 d D U P B 2
F6A F 0.646(3) 0.6985(9) 0.590(2) 0.033(3) Uani 0.081(4) 1 d D U P B 2
F5A F 0.652(3) 0.6521(8) 0.608(2) 0.037(4) Uani 0.081(4) 1 d D U P B 2
F14A F 0.449(3) 0.5828(11) 0.811(3) 0.048(9) Uani 0.068(5) 1 d D U P C 2
F13A F 0.375(4) 0.5429(9) 0.823(3) 0.051(9) Uani 0.068(5) 1 d D U P C 2
C116 C 0.364(3) 0.5687(9) 0.7975(19) 0.048(7) Uani 0.068(5) 1 d D U P C 2
F12A F 0.293(3) 0.5814(10) 0.834(3) 0.050(9) Uani 0.068(5) 1 d D U P C 2
S4A S 0.347(2) 0.5718(6) 0.7026(16) 0.043(7) Uani 0.068(5) 1 d D U P C 2
O13A O 0.339(7) 0.6007(19) 0.698(4) 0.040(9) Uani 0.068(5) 1 d . U P C 2
O12A O 0.252(6) 0.5616(15) 0.695(3) 0.046(8) Uani 0.068(5) 1 d . U P C 2
O14A O 0.415(10) 0.549(2) 0.678(7) 0.042(9) Uani 0.068(5) 1 d . U P C 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 O1 1.730(4) . ?
P1 N1 1.543(4) . ?
P1 N4 1.549(4) . ?
P1 C55 1.787(5) . ?
P2 O4 1.740(3) . ?
P2 N7 1.549(4) . ?
P2 N10 1.547(4) . ?
P2 C111 1.778(5) . ?
S1 O1 1.548(4) . ?
S1 O2 1.412(6) . ?
S1 O3 1.401(4) . ?
S1 C56 1.849(7) . ?
S2 O4 1.547(3) . ?
S2 O5 1.414(4) . ?
S2 O6 1.425(4) . ?
S2 C112 1.842(6) . ?
S3 O9 1.449(3) . ?
S3 O10 1.439(3) . ?
S3 O11 1.426(3) . ?
S3 C113 1.824(5) . ?
S4 O12 1.432(6) . ?
S4 O13 1.423(5) . ?
S4 O14 1.446(5) . ?
S4 C114 1.820(7) . ?
O1 S1A 1.68(2) . ?
O3 S1A 1.49(2) . ?
O4 S2A 1.517(13) . ?
N1 C1 1.320(6) . ?
N2 C1 1.373(6) . ?
N2 C2 1.396(5) . ?
N2 C4 1.440(6) . ?
N3 C1 1.368(6) . ?
N3 C3 1.398(6) . ?
N3 C16 1.448(6) . ?
N4 C28 1.317(6) . ?
N5 C28 1.370(6) . ?
N5 C29 1.392(6) . ?
N5 C31 1.446(6) . ?
N6 C28 1.359(6) . ?
N6 C30 1.386(6) . ?
N6 C43 1.453(6) . ?
N7 C57 1.327(6) . ?
N8 C57 1.355(6) . ?
N8 C58 1.386(6) . ?
N8 C60 1.449(5) . ?
N9 C57 1.360(6) . ?
N9 C59 1.392(6) . ?
N9 C72 1.445(6) . ?
N10 C84 1.318(6) . ?
N11 C84 1.360(6) . ?
N11 C85 1.397(6) . ?
N11 C87 1.453(6) . ?
N12 C84 1.368(6) . ?
N12 C86 1.398(6) . ?
N12 C99 1.453(6) . ?
F1 C56 1.309(8) . ?
F2 C56 1.308(9) . ?
F3 C56 1.309(8) . ?
F4 C112 1.326(6) . ?
F5 C112 1.319(6) . ?
F6 C112 1.322(6) . ?
F9 C113 1.347(6) . ?
F10 C113 1.326(6) . ?
F11 C113 1.330(6) . ?
F12 C114 1.336(8) . ?
F13 C114 1.336(7) . ?
F14 C114 1.342(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.329(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(7) . ?
C4 C9 1.406(7) . ?
C5 C6 1.392(7) . ?
C5 C13 1.523(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(7) . ?
C9 C10 1.515(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.523(7) . ?
C10 C12 1.529(7) . ?
C11 H11G 0.9800 . ?
C11 H11H 0.9800 . ?
C11 H11I 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.530(8) . ?
C13 C15 1.534(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.403(7) . ?
C16 C21 1.393(6) . ?
C17 C18 1.390(7) . ?
C17 C22 1.522(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(7) . ?
C21 C25 1.518(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.524(7) . ?
C22 C24 1.535(7) . ?
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 H25 1.0000 . ?
C25 C26 1.534(7) . ?
C25 C27 1.528(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.344(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(8) . ?
C31 C36 1.403(8) . ?
C32 C33 1.394(8) . ?
C32 C37 1.524(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.363(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.405(8) . ?
C36 C40 1.519(10) . ?
C37 H37 1.0000 . ?
C37 C38 1.535(9) . ?
C37 C39 1.531(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.528(9) . ?
C40 C42 1.549(10) . ?
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 C44 1.391(8) . ?
C43 C48 1.398(8) . ?
C44 C45 1.402(7) . ?
C44 C49 1.521(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.368(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.405(7) . ?
C48 C52 1.517(8) . ?
C49 H49 1.0000 . ?
C49 C50 1.512(9) . ?
C49 C51 1.517(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.511(8) . ?
C52 C54 1.500(8) . ?
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 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C59 1.341(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.394(7) . ?
C60 C65 1.407(6) . ?
C61 C62 1.397(7) . ?
C61 C69 1.521(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.370(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.398(6) . ?
C65 C66 1.520(6) . ?
C66 H66 1.0000 . ?
C66 C67 1.543(7) . ?
C66 C68 1.533(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 1.0000 . ?
C69 C70 1.531(8) . ?
C69 C71 1.530(8) . ?
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 C73 1.392(7) . ?
C72 C77 1.396(7) . ?
C73 C74 1.387(7) . ?
C73 C78 1.526(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.394(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.388(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.397(7) . ?
C77 C81 1.515(7) . ?
C78 H78 1.0000 . ?
C78 C79 1.525(7) . ?
C78 C80 1.503(8) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81 1.0000 . ?
C81 C82 1.502(8) . ?
C81 C83 1.516(7) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C86 1.335(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.402(7) . ?
C87 C92 1.400(6) . ?
C88 C89 1.394(7) . ?
C88 C93 1.519(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.381(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.376(8) . ?
C91 H91 0.9500 . ?
C91 C92 1.392(7) . ?
C92 C96 1.521(7) . ?
C93 H93 1.0000 . ?
C93 C94 1.524(7) . ?
C93 C95 1.531(7) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96 1.0000 . ?
C96 C97 1.532(7) . ?
C96 C98 1.535(8) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.400(8) . ?
C99 C104 1.411(7) . ?
C100 C101 1.399(8) . ?
C100 C105 1.523(8) . ?
C101 H101 0.9500 . ?
C101 C102 1.387(9) . ?
C102 H102 0.9500 . ?
C102 C103 1.371(9) . ?
C103 H103 0.9500 . ?
C103 C104 1.399(7) . ?
C104 C108 1.518(8) . ?
C105 H105 1.0000 . ?
C105 C106 1.514(9) . ?
C105 C107 1.538(9) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C108 H108 1.0000 . ?
C108 C109 1.533(8) . ?
C108 C110 1.527(8) . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?
C200 C201 1.63(3) . ?
C201 H20D 0.9900 . ?
C201 H20E 0.9900 . ?
C201 O202 1.60(4) . ?
O202 C203 1.43(3) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C203 C204 1.61(3) . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.43(4) . ?
C1B C1C 1.381(18) . ?
C1B C1G 1.380(18) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.390(18) . ?
C1D H1D 0.9500 . ?
C1D C1E 1.377(18) . ?
C1E H1E 0.9500 . ?
C1E C1F 1.380(18) . ?
C1F H1F 0.9500 . ?
C1F C1G 1.389(18) . ?
C1G H1G 0.9500 . ?
O3A S1A 1.38(8) . ?
S1A C56A 1.84(2) . ?
C56A F2A 1.305(17) . ?
C56A F1A 1.304(17) . ?
C56A F3A 1.303(17) . ?
O6A S2A 1.465(16) . ?
S2A O5A 1.507(16) . ?
S2A C115 1.83(2) . ?
F4A C115 1.322(16) . ?
C115 F6A 1.330(16) . ?
C115 F5A 1.321(16) . ?
F14A C116 1.35(2) . ?
F13A C116 1.34(2) . ?
C116 F12A 1.35(2) . ?
C116 S4A 1.82(2) . ?
S4A O13A 1.40(9) . ?
S4A O12A 1.38(8) . ?
S4A O14A 1.52(11) . ?

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 C55 99.3(2) . . ?
N1 P1 O1 108.1(2) . . ?
N1 P1 N4 110.8(2) . . ?
N1 P1 C55 117.9(2) . . ?
N4 P1 O1 103.7(2) . . ?
N4 P1 C55 115.1(2) . . ?
O4 P2 C111 99.2(2) . . ?
N7 P2 O4 103.10(19) . . ?
N7 P2 C111 117.3(2) . . ?
N10 P2 O4 108.8(2) . . ?
N10 P2 N7 109.6(2) . . ?
N10 P2 C111 116.9(2) . . ?
O1 S1 C56 99.7(3) . . ?
O2 S1 O1 110.2(3) . . ?
O2 S1 C56 105.4(3) . . ?
O3 S1 O1 112.1(2) . . ?
O3 S1 O2 120.8(3) . . ?
O3 S1 C56 106.1(3) . . ?
O4 S2 C112 100.0(2) . . ?
O5 S2 O4 109.6(2) . . ?
O5 S2 O6 124.2(3) . . ?
O5 S2 C112 104.0(3) . . ?
O6 S2 O4 110.3(2) . . ?
O6 S2 C112 105.7(3) . . ?
O9 S3 C113 101.8(2) . . ?
O10 S3 O9 114.5(2) . . ?
O10 S3 C113 104.2(2) . . ?
O11 S3 O9 114.2(2) . . ?
O11 S3 O10 116.3(2) . . ?
O11 S3 C113 103.4(2) . . ?
O12 S4 O14 113.9(4) . . ?
O12 S4 C114 103.4(4) . . ?
O13 S4 O12 115.6(3) . . ?
O13 S4 O14 116.4(4) . . ?
O13 S4 C114 103.3(3) . . ?
O14 S4 C114 101.4(3) . . ?
S1 O1 P1 128.5(2) . . ?
S1A O1 P1 125.2(8) . . ?
S2 O4 P2 129.8(2) . . ?
S2A O4 P2 115.5(9) . . ?
C1 N1 P1 145.3(3) . . ?
C1 N2 C2 109.3(4) . . ?
C1 N2 C4 125.9(4) . . ?
C2 N2 C4 122.7(4) . . ?
C1 N3 C3 109.9(4) . . ?
C1 N3 C16 127.3(4) . . ?
C3 N3 C16 122.6(4) . . ?
C28 N4 P1 146.0(4) . . ?
C28 N5 C29 109.8(4) . . ?
C28 N5 C31 126.9(4) . . ?
C29 N5 C31 123.2(4) . . ?
C28 N6 C30 110.5(4) . . ?
C28 N6 C43 125.6(4) . . ?
C30 N6 C43 123.6(4) . . ?
C57 N7 P2 144.4(3) . . ?
C57 N8 C58 110.1(4) . . ?
C57 N8 C60 125.8(4) . . ?
C58 N8 C60 123.9(4) . . ?
C57 N9 C59 109.4(4) . . ?
C57 N9 C72 126.5(4) . . ?
C59 N9 C72 124.0(4) . . ?
C84 N10 P2 143.1(4) . . ?
C84 N11 C85 109.8(4) . . ?
C84 N11 C87 125.2(4) . . ?
C85 N11 C87 123.4(4) . . ?
C84 N12 C86 109.5(4) . . ?
C84 N12 C99 126.5(4) . . ?
C86 N12 C99 123.8(4) . . ?
N1 C1 N2 123.8(4) . . ?
N1 C1 N3 130.6(4) . . ?
N3 C1 N2 105.3(4) . . ?
N2 C2 H2 125.9 . . ?
C3 C2 N2 108.2(4) . . ?
C3 C2 H2 125.9 . . ?
N3 C3 H3 126.4 . . ?
C2 C3 N3 107.3(4) . . ?
C2 C3 H3 126.4 . . ?
C5 C4 N2 118.7(4) . . ?
C5 C4 C9 123.1(4) . . ?
C9 C4 N2 117.7(4) . . ?
C4 C5 C13 123.0(4) . . ?
C6 C5 C4 116.6(5) . . ?
C6 C5 C13 120.3(5) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(5) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C10 122.0(4) . . ?
C8 C9 C4 117.2(5) . . ?
C8 C9 C10 120.7(4) . . ?
C9 C10 H10 108.0 . . ?
C9 C10 C11 112.0(4) . . ?
C9 C10 C12 111.2(4) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C12 109.6(4) . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11G 109.5 . . ?
C10 C11 H11H 109.5 . . ?
C10 C11 H11I 109.5 . . ?
H11G C11 H11H 109.5 . . ?
H11G C11 H11I 109.5 . . ?
H11H C11 H11I 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13 108.1 . . ?
C5 C13 C14 111.0(5) . . ?
C5 C13 C15 112.1(5) . . ?
C14 C13 H13 108.1 . . ?
C14 C13 C15 109.2(5) . . ?
C15 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 117.8(4) . . ?
C21 C16 N3 118.3(4) . . ?
C21 C16 C17 123.8(4) . . ?
C16 C17 C22 122.5(4) . . ?
C18 C17 C16 116.5(4) . . ?
C18 C17 C22 120.8(4) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(4) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 117.1(5) . . ?
C16 C21 C25 122.5(4) . . ?
C20 C21 C25 120.5(4) . . ?
C17 C22 H22 107.3 . . ?
C17 C22 C23 113.4(4) . . ?
C17 C22 C24 110.0(4) . . ?
C23 C22 H22 107.3 . . ?
C23 C22 C24 111.3(5) . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 108.1 . . ?
C21 C25 C26 111.9(4) . . ?
C21 C25 C27 110.6(4) . . ?
C26 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C27 C25 C26 109.8(4) . . ?
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 . . ?
N4 C28 N5 130.9(4) . . ?
N4 C28 N6 123.8(4) . . ?
N6 C28 N5 105.2(4) . . ?
N5 C29 H29 126.4 . . ?
C30 C29 N5 107.3(4) . . ?
C30 C29 H29 126.4 . . ?
N6 C30 H30 126.4 . . ?
C29 C30 N6 107.2(4) . . ?
C29 C30 H30 126.4 . . ?
C32 C31 N5 117.5(5) . . ?
C32 C31 C36 124.0(5) . . ?
C36 C31 N5 118.4(5) . . ?
C31 C32 C37 122.1(5) . . ?
C33 C32 C31 116.5(6) . . ?
C33 C32 C37 121.4(6) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(7) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.9(6) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.7(7) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C35 115.7(6) . . ?
C31 C36 C40 127.8(5) . . ?
C35 C36 C40 116.2(6) . . ?
C32 C37 H37 107.3 . . ?
C32 C37 C38 111.4(5) . . ?
C32 C37 C39 113.3(5) . . ?
C38 C37 H37 107.3 . . ?
C39 C37 H37 107.3 . . ?
C39 C37 C38 109.8(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40 105.6 . . ?
C36 C40 C41 110.6(6) . . ?
C36 C40 C42 119.7(5) . . ?
C41 C40 H40 105.6 . . ?
C41 C40 C42 108.7(6) . . ?
C42 C40 H40 105.6 . . ?
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 . . ?
C44 C43 N6 117.2(5) . . ?
C44 C43 C48 124.3(5) . . ?
C48 C43 N6 118.3(5) . . ?
C43 C44 C45 116.1(5) . . ?
C43 C44 C49 123.3(5) . . ?
C45 C44 C49 120.5(5) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.6(6) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.8(5) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(5) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 116.6(5) . . ?
C43 C48 C52 122.5(5) . . ?
C47 C48 C52 120.9(5) . . ?
C44 C49 H49 107.3 . . ?
C50 C49 C44 112.5(5) . . ?
C50 C49 H49 107.3 . . ?
C50 C49 C51 111.8(6) . . ?
C51 C49 C44 110.3(5) . . ?
C51 C49 H49 107.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 107.7 . . ?
C53 C52 C48 109.5(5) . . ?
C53 C52 H52 107.7 . . ?
C54 C52 C48 112.5(5) . . ?
C54 C52 H52 107.7 . . ?
C54 C52 C53 111.7(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
P1 C55 H55A 109.5 . . ?
P1 C55 H55B 109.5 . . ?
P1 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
F1 C56 S1 109.7(5) . . ?
F2 C56 S1 109.9(5) . . ?
F2 C56 F1 109.5(7) . . ?
F2 C56 F3 110.1(6) . . ?
F3 C56 S1 108.1(5) . . ?
F3 C56 F1 109.5(6) . . ?
N7 C57 N8 131.6(4) . . ?
N7 C57 N9 122.4(4) . . ?
N8 C57 N9 105.9(4) . . ?
N8 C58 H58 126.5 . . ?
C59 C58 N8 107.1(4) . . ?
C59 C58 H58 126.5 . . ?
N9 C59 H59 126.3 . . ?
C58 C59 N9 107.5(4) . . ?
C58 C59 H59 126.3 . . ?
C61 C60 N8 117.1(4) . . ?
C61 C60 C65 123.5(4) . . ?
C65 C60 N8 119.4(4) . . ?
C60 C61 C62 117.6(4) . . ?
C60 C61 C69 122.4(4) . . ?
C62 C61 C69 120.0(4) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(5) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.4(4) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 118.9 . . ?
C63 C64 C65 122.3(4) . . ?
C65 C64 H64 118.9 . . ?
C60 C65 C66 126.6(4) . . ?
C64 C65 C60 115.7(4) . . ?
C64 C65 C66 117.2(4) . . ?
C65 C66 H66 105.6 . . ?
C65 C66 C67 119.5(4) . . ?
C65 C66 C68 110.2(4) . . ?
C67 C66 H66 105.6 . . ?
C68 C66 H66 105.6 . . ?
C68 C66 C67 109.4(4) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C61 C69 H69 108.0 . . ?
C61 C69 C70 110.5(5) . . ?
C61 C69 C71 111.7(4) . . ?
C70 C69 H69 108.0 . . ?
C71 C69 H69 108.0 . . ?
C71 C69 C70 110.6(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 N9 119.0(4) . . ?
C73 C72 C77 123.0(4) . . ?
C77 C72 N9 117.8(4) . . ?
C72 C73 C78 122.0(4) . . ?
C74 C73 C72 118.0(4) . . ?
C74 C73 C78 120.0(4) . . ?
C73 C74 H74 119.6 . . ?
C73 C74 C75 120.7(5) . . ?
C75 C74 H74 119.6 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 119.9(4) . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 119.5 . . ?
C75 C76 C77 121.0(5) . . ?
C77 C76 H76 119.5 . . ?
C72 C77 C76 117.3(4) . . ?
C72 C77 C81 122.8(4) . . ?
C76 C77 C81 119.8(4) . . ?
C73 C78 H78 107.6 . . ?
C79 C78 C73 112.2(4) . . ?
C79 C78 H78 107.6 . . ?
C80 C78 C73 109.8(4) . . ?
C80 C78 H78 107.6 . . ?
C80 C78 C79 111.8(5) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C81 H81 107.5 . . ?
C77 C81 C83 112.1(4) . . ?
C82 C81 C77 111.3(5) . . ?
C82 C81 H81 107.5 . . ?
C82 C81 C83 110.7(5) . . ?
C83 C81 H81 107.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N10 C84 N11 124.0(4) . . ?
N10 C84 N12 129.9(4) . . ?
N11 C84 N12 105.7(4) . . ?
N11 C85 H85 126.3 . . ?
C86 C85 N11 107.5(4) . . ?
C86 C85 H85 126.3 . . ?
N12 C86 H86 126.3 . . ?
C85 C86 N12 107.5(4) . . ?
C85 C86 H86 126.3 . . ?
C88 C87 N11 119.6(4) . . ?
C92 C87 N11 117.1(4) . . ?
C92 C87 C88 123.2(4) . . ?
C87 C88 C93 122.7(4) . . ?
C89 C88 C87 116.6(4) . . ?
C89 C88 C93 120.5(4) . . ?
C88 C89 H89 119.5 . . ?
C90 C89 C88 121.0(5) . . ?
C90 C89 H89 119.5 . . ?
C89 C90 H90 119.3 . . ?
C91 C90 C89 121.3(5) . . ?
C91 C90 H90 119.3 . . ?
C90 C91 H91 119.9 . . ?
C90 C91 C92 120.2(5) . . ?
C92 C91 H91 119.9 . . ?
C87 C92 C96 121.9(4) . . ?
C91 C92 C87 117.6(5) . . ?
C91 C92 C96 120.4(4) . . ?
C88 C93 H93 108.5 . . ?
C88 C93 C94 112.2(4) . . ?
C88 C93 C95 109.2(4) . . ?
C94 C93 H93 108.5 . . ?
C94 C93 C95 109.8(4) . . ?
C95 C93 H93 108.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C92 C96 H96 108.0 . . ?
C92 C96 C97 111.0(5) . . ?
C92 C96 C98 110.6(5) . . ?
C97 C96 H96 108.0 . . ?
C97 C96 C98 111.2(5) . . ?
C98 C96 H96 108.0 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 N12 118.1(5) . . ?
C100 C99 C104 123.8(5) . . ?
C104 C99 N12 118.0(5) . . ?
C99 C100 C105 121.8(5) . . ?
C101 C100 C99 116.8(5) . . ?
C101 C100 C105 121.4(5) . . ?
C100 C101 H101 119.8 . . ?
C102 C101 C100 120.5(6) . . ?
C102 C101 H101 119.8 . . ?
C101 C102 H102 119.3 . . ?
C103 C102 C101 121.4(5) . . ?
C103 C102 H102 119.3 . . ?
C102 C103 H103 119.4 . . ?
C102 C103 C104 121.2(6) . . ?
C104 C103 H103 119.4 . . ?
C99 C104 C108 123.0(5) . . ?
C103 C104 C99 116.3(5) . . ?
C103 C104 C108 120.7(5) . . ?
C100 C105 H105 107.4 . . ?
C100 C105 C107 114.7(5) . . ?
C106 C105 C100 110.5(6) . . ?
C106 C105 H105 107.4 . . ?
C106 C105 C107 109.0(5) . . ?
C107 C105 H105 107.4 . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C105 C107 H10D 109.5 . . ?
C105 C107 H10E 109.5 . . ?
C105 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C104 C108 H108 108.0 . . ?
C104 C108 C109 109.3(5) . . ?
C104 C108 C110 113.4(5) . . ?
C109 C108 H108 108.0 . . ?
C110 C108 H108 108.0 . . ?
C110 C108 C109 109.9(5) . . ?
C108 C109 H10G 109.5 . . ?
C108 C109 H10H 109.5 . . ?
C108 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
P2 C111 H11D 109.5 . . ?
P2 C111 H11E 109.5 . . ?
P2 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
F4 C112 S2 107.8(4) . . ?
F5 C112 S2 111.8(4) . . ?
F5 C112 F4 109.6(5) . . ?
F5 C112 F6 109.3(5) . . ?
F6 C112 S2 110.4(4) . . ?
F6 C112 F4 107.8(4) . . ?
F9 C113 S3 110.6(3) . . ?
F10 C113 S3 112.3(3) . . ?
F10 C113 F9 106.7(4) . . ?
F10 C113 F11 108.4(4) . . ?
F11 C113 S3 111.8(3) . . ?
F11 C113 F9 106.8(4) . . ?
F12 C114 S4 111.8(5) . . ?
F12 C114 F14 106.3(5) . . ?
F13 C114 S4 112.7(4) . . ?
F13 C114 F12 106.5(6) . . ?
F13 C114 F14 107.3(5) . . ?
F14 C114 S4 111.9(5) . . ?
H20A C200 H20B 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C201 C200 H20A 109.5 . . ?
C201 C200 H20B 109.5 . . ?
C201 C200 H20C 109.5 . . ?
C200 C201 H20D 108.6 . . ?
C200 C201 H20E 108.6 . . ?
H20D C201 H20E 107.6 . . ?
O202 C201 C200 114.6(17) . . ?
O202 C201 H20D 108.6 . . ?
O202 C201 H20E 108.6 . . ?
C203 O202 C201 119.8(18) . . ?
O202 C203 H20F 109.1 . . ?
O202 C203 H20G 109.1 . . ?
O202 C203 C204 113(2) . . ?
H20F C203 H20G 107.8 . . ?
C204 C203 H20F 109.1 . . ?
C204 C203 H20G 109.1 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
H20H C204 H20I 109.5 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1C C1B C1A 117.1(18) . . ?
C1G C1B C1A 121.1(18) . . ?
C1G C1B C1C 121.8(17) . . ?
C1B C1C H1C 121.2 . . ?
C1B C1C C1D 117.6(17) . . ?
C1D C1C H1C 121.2 . . ?
C1C C1D H1D 119.6 . . ?
C1E C1D C1C 120.8(17) . . ?
C1E C1D H1D 119.6 . . ?
C1D C1E H1E 119.3 . . ?
C1D C1E C1F 121.5(17) . . ?
C1F C1E H1E 119.3 . . ?
C1E C1F H1F 121.0 . . ?
C1E C1F C1G 118.0(17) . . ?
C1G C1F H1F 121.0 . . ?
C1B C1G C1F 120.3(17) . . ?
C1B C1G H1G 119.9 . . ?
C1F C1G H1G 119.9 . . ?
O1 S1A C56A 95.2(17) . . ?
O3 S1A O1 100.7(13) . . ?
O3 S1A C56A 121(2) . . ?
O3A S1A O1 118(4) . . ?
O3A S1A O3 111(3) . . ?
O3A S1A C56A 109(4) . . ?
F2A C56A S1A 114(3) . . ?
F1A C56A S1A 111(4) . . ?
F1A C56A F2A 100(4) . . ?
F3A C56A S1A 104(3) . . ?
F3A C56A F2A 120(4) . . ?
F3A C56A F1A 107(4) . . ?
O4 S2A C115 118.1(17) . . ?
O6A S2A O4 104.6(18) . . ?
O6A S2A O5A 103.6(18) . . ?
O6A S2A C115 119(3) . . ?
O5A S2A O4 100.2(17) . . ?
O5A S2A C115 109(3) . . ?
F4A C115 S2A 102(3) . . ?
F4A C115 F6A 121(4) . . ?
F6A C115 S2A 94(3) . . ?
F5A C115 S2A 104(3) . . ?
F5A C115 F4A 113(4) . . ?
F5A C115 F6A 117(4) . . ?
F14A C116 F12A 107(3) . . ?
F14A C116 S4A 104(4) . . ?
F13A C116 F14A 108(3) . . ?
F13A C116 F12A 108(3) . . ?
F13A C116 S4A 116(4) . . ?
F12A C116 S4A 113(4) . . ?
O13A S4A C116 99(4) . . ?
O13A S4A O14A 138(7) . . ?
O12A S4A C116 99(4) . . ?
O12A S4A O13A 107(5) . . ?
O12A S4A O14A 107(6) . . ?
O14A S4A C116 101(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 S1A O3 -45.2(17) . . . . ?
P1 O1 S1A O3A 76(4) . . . . ?
P1 O1 S1A C56A -168.4(14) . . . . ?
P1 N1 C1 N2 146.0(5) . . . . ?
P1 N1 C1 N3 -40.9(9) . . . . ?
P1 N4 C28 N5 45.3(11) . . . . ?
P1 N4 C28 N6 -139.3(6) . . . . ?
P2 O4 S2A O6A -43(3) . . . . ?
P2 O4 S2A O5A -150(2) . . . . ?
P2 O4 S2A C115 92.0(18) . . . . ?
P2 N7 C57 N8 37.9(9) . . . . ?
P2 N7 C57 N9 -146.5(5) . . . . ?
P2 N10 C84 N11 139.3(5) . . . . ?
P2 N10 C84 N12 -49.4(9) . . . . ?
O1 P1 N1 C1 -89.9(7) . . . . ?
O1 P1 N4 C28 37.8(8) . . . . ?
O1 S1 C56 F1 66.2(6) . . . . ?
O1 S1 C56 F2 -54.3(6) . . . . ?
O1 S1 C56 F3 -174.5(5) . . . . ?
O1 S1A C56A F2A -55(4) . . . . ?
O1 S1A C56A F1A 57(4) . . . . ?
O1 S1A C56A F3A 172(3) . . . . ?
O2 S1 O1 P1 -131.9(3) . . . . ?
O2 S1 C56 F1 -48.0(6) . . . . ?
O2 S1 C56 F2 -168.5(5) . . . . ?
O2 S1 C56 F3 71.3(6) . . . . ?
O3 S1 O1 P1 5.7(4) . . . . ?
O3 S1 C56 F1 -177.2(5) . . . . ?
O3 S1 C56 F2 62.3(6) . . . . ?
O3 S1 C56 F3 -57.9(6) . . . . ?
O3 S1A C56A F2A -161(3) . . . . ?
O3 S1A C56A F1A -49(4) . . . . ?
O3 S1A C56A F3A 66(4) . . . . ?
O4 P2 N7 C57 48.5(6) . . . . ?
O4 P2 N10 C84 -80.9(6) . . . . ?
O4 S2 C112 F4 -171.3(4) . . . . ?
O4 S2 C112 F5 -50.7(4) . . . . ?
O4 S2 C112 F6 71.2(4) . . . . ?
O4 S2A C115 F4A 174(3) . . . . ?
O4 S2A C115 F6A 50(3) . . . . ?
O4 S2A C115 F5A -69(3) . . . . ?
O5 S2 O4 P2 -134.5(3) . . . . ?
O5 S2 C112 F4 75.5(4) . . . . ?
O5 S2 C112 F5 -164.0(4) . . . . ?
O5 S2 C112 F6 -42.1(4) . . . . ?
O6 S2 O4 P2 5.6(4) . . . . ?
O6 S2 C112 F4 -56.7(5) . . . . ?
O6 S2 C112 F5 63.8(5) . . . . ?
O6 S2 C112 F6 -174.3(4) . . . . ?
O9 S3 C113 F9 -179.3(3) . . . . ?
O9 S3 C113 F10 -60.2(4) . . . . ?
O9 S3 C113 F11 61.9(4) . . . . ?
O10 S3 C113 F9 -60.0(4) . . . . ?
O10 S3 C113 F10 59.0(4) . . . . ?
O10 S3 C113 F11 -178.9(3) . . . . ?
O11 S3 C113 F9 62.0(4) . . . . ?
O11 S3 C113 F10 -178.9(4) . . . . ?
O11 S3 C113 F11 -56.8(4) . . . . ?
O12 S4 C114 F12 -60.0(5) . . . . ?
O12 S4 C114 F13 59.9(6) . . . . ?
O12 S4 C114 F14 -179.0(5) . . . . ?
O13 S4 C114 F12 60.9(5) . . . . ?
O13 S4 C114 F13 -179.2(5) . . . . ?
O13 S4 C114 F14 -58.2(5) . . . . ?
O14 S4 C114 F12 -178.2(5) . . . . ?
O14 S4 C114 F13 -58.3(6) . . . . ?
O14 S4 C114 F14 62.7(5) . . . . ?
N1 P1 O1 S1 44.4(3) . . . . ?
N1 P1 O1 S1A 72.8(11) . . . . ?
N1 P1 N4 C28 153.5(7) . . . . ?
N2 C2 C3 N3 0.2(5) . . . . ?
N2 C4 C5 C6 -174.2(4) . . . . ?
N2 C4 C5 C13 1.9(7) . . . . ?
N2 C4 C9 C8 177.1(4) . . . . ?
N2 C4 C9 C10 -0.5(7) . . . . ?
N3 C16 C17 C18 -177.4(4) . . . . ?
N3 C16 C17 C22 -2.1(7) . . . . ?
N3 C16 C21 C20 176.4(4) . . . . ?
N3 C16 C21 C25 -2.8(7) . . . . ?
N4 P1 O1 S1 162.0(3) . . . . ?
N4 P1 O1 S1A -169.6(11) . . . . ?
N4 P1 N1 C1 157.1(6) . . . . ?
N5 C29 C30 N6 -0.5(6) . . . . ?
N5 C31 C32 C33 177.2(5) . . . . ?
N5 C31 C32 C37 -0.7(7) . . . . ?
N5 C31 C36 C35 -177.8(5) . . . . ?
N5 C31 C36 C40 -4.1(9) . . . . ?
N6 C43 C44 C45 -175.2(4) . . . . ?
N6 C43 C44 C49 6.9(7) . . . . ?
N6 C43 C48 C47 176.1(4) . . . . ?
N6 C43 C48 C52 -3.2(7) . . . . ?
N7 P2 O4 S2 162.9(3) . . . . ?
N7 P2 O4 S2A -175.9(10) . . . . ?
N7 P2 N10 C84 167.1(6) . . . . ?
N8 C58 C59 N9 -0.9(5) . . . . ?
N8 C60 C61 C62 -175.8(4) . . . . ?
N8 C60 C61 C69 5.9(7) . . . . ?
N8 C60 C65 C64 176.1(4) . . . . ?
N8 C60 C65 C66 -11.7(7) . . . . ?
N9 C72 C73 C74 176.3(4) . . . . ?
N9 C72 C73 C78 -1.2(7) . . . . ?
N9 C72 C77 C76 -175.7(4) . . . . ?
N9 C72 C77 C81 6.4(7) . . . . ?
N10 P2 O4 S2 46.6(3) . . . . ?
N10 P2 O4 S2A 67.8(10) . . . . ?
N10 P2 N7 C57 164.2(6) . . . . ?
N11 C85 C86 N12 -1.0(6) . . . . ?
N11 C87 C88 C89 -176.7(4) . . . . ?
N11 C87 C88 C93 -0.4(7) . . . . ?
N11 C87 C92 C91 177.6(4) . . . . ?
N11 C87 C92 C96 -0.3(7) . . . . ?
N12 C99 C100 C101 177.7(5) . . . . ?
N12 C99 C100 C105 -3.7(7) . . . . ?
N12 C99 C104 C103 -177.9(4) . . . . ?
N12 C99 C104 C108 3.6(7) . . . . ?
C1 N2 C2 C3 0.6(5) . . . . ?
C1 N2 C4 C5 -115.1(5) . . . . ?
C1 N2 C4 C9 72.6(6) . . . . ?
C1 N3 C3 C2 -1.0(5) . . . . ?
C1 N3 C16 C17 -75.5(6) . . . . ?
C1 N3 C16 C21 107.6(5) . . . . ?
C2 N2 C1 N1 173.4(4) . . . . ?
C2 N2 C1 N3 -1.2(5) . . . . ?
C2 N2 C4 C5 83.2(5) . . . . ?
C2 N2 C4 C9 -89.0(5) . . . . ?
C3 N3 C1 N1 -172.8(5) . . . . ?
C3 N3 C1 N2 1.3(5) . . . . ?
C3 N3 C16 C17 100.3(5) . . . . ?
C3 N3 C16 C21 -76.5(6) . . . . ?
C4 N2 C1 N1 9.7(7) . . . . ?
C4 N2 C1 N3 -164.9(4) . . . . ?
C4 N2 C2 C3 164.9(4) . . . . ?
C4 C5 C6 C7 -1.5(7) . . . . ?
C4 C5 C13 C14 -97.8(6) . . . . ?
C4 C5 C13 C15 139.8(5) . . . . ?
C4 C9 C10 C11 -108.5(5) . . . . ?
C4 C9 C10 C12 128.6(5) . . . . ?
C5 C4 C9 C8 5.2(7) . . . . ?
C5 C4 C9 C10 -172.3(4) . . . . ?
C5 C6 C7 C8 2.5(8) . . . . ?
C6 C5 C13 C14 78.2(6) . . . . ?
C6 C5 C13 C15 -44.3(7) . . . . ?
C6 C7 C8 C9 0.5(8) . . . . ?
C7 C8 C9 C4 -4.2(7) . . . . ?
C7 C8 C9 C10 173.4(4) . . . . ?
C8 C9 C10 C11 74.0(6) . . . . ?
C8 C9 C10 C12 -48.9(6) . . . . ?
C9 C4 C5 C6 -2.4(7) . . . . ?
C9 C4 C5 C13 173.6(5) . . . . ?
C13 C5 C6 C7 -177.7(5) . . . . ?
C16 N3 C1 N1 3.5(8) . . . . ?
C16 N3 C1 N2 177.6(4) . . . . ?
C16 N3 C3 C2 -177.5(4) . . . . ?
C16 C17 C18 C19 0.9(7) . . . . ?
C16 C17 C22 C23 149.2(5) . . . . ?
C16 C17 C22 C24 -85.4(6) . . . . ?
C16 C21 C25 C26 -134.2(5) . . . . ?
C16 C21 C25 C27 103.0(5) . . . . ?
C17 C16 C21 C20 -0.2(7) . . . . ?
C17 C16 C21 C25 -179.4(4) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C18 C17 C22 C23 -35.7(7) . . . . ?
C18 C17 C22 C24 89.7(6) . . . . ?
C18 C19 C20 C21 -0.8(7) . . . . ?
C19 C20 C21 C16 1.0(7) . . . . ?
C19 C20 C21 C25 -179.8(4) . . . . ?
C20 C21 C25 C26 46.6(6) . . . . ?
C20 C21 C25 C27 -76.2(5) . . . . ?
C21 C16 C17 C18 -0.7(7) . . . . ?
C21 C16 C17 C22 174.5(4) . . . . ?
C22 C17 C18 C19 -174.4(5) . . . . ?
C28 N5 C29 C30 -0.1(6) . . . . ?
C28 N5 C31 C32 75.3(7) . . . . ?
C28 N5 C31 C36 -107.1(6) . . . . ?
C28 N6 C30 C29 0.8(6) . . . . ?
C28 N6 C43 C44 -103.2(6) . . . . ?
C28 N6 C43 C48 81.4(7) . . . . ?
C29 N5 C28 N4 176.6(6) . . . . ?
C29 N5 C28 N6 0.6(6) . . . . ?
C29 N5 C31 C32 -100.8(6) . . . . ?
C29 N5 C31 C36 76.8(7) . . . . ?
C30 N6 C28 N4 -177.3(5) . . . . ?
C30 N6 C28 N5 -0.9(6) . . . . ?
C30 N6 C43 C44 69.8(7) . . . . ?
C30 N6 C43 C48 -105.5(6) . . . . ?
C31 N5 C28 N4 0.1(10) . . . . ?
C31 N5 C28 N6 -175.9(5) . . . . ?
C31 N5 C29 C30 176.6(5) . . . . ?
C31 C32 C33 C34 0.7(9) . . . . ?
C31 C32 C37 C38 81.0(7) . . . . ?
C31 C32 C37 C39 -154.6(5) . . . . ?
C31 C36 C40 C41 -94.0(7) . . . . ?
C31 C36 C40 C42 33.5(10) . . . . ?
C32 C31 C36 C35 -0.4(8) . . . . ?
C32 C31 C36 C40 173.4(6) . . . . ?
C32 C33 C34 C35 -0.3(10) . . . . ?
C33 C32 C37 C38 -96.8(7) . . . . ?
C33 C32 C37 C39 27.6(8) . . . . ?
C33 C34 C35 C36 -0.4(11) . . . . ?
C34 C35 C36 C31 0.7(9) . . . . ?
C34 C35 C36 C40 -173.8(6) . . . . ?
C35 C36 C40 C41 79.7(7) . . . . ?
C35 C36 C40 C42 -152.8(6) . . . . ?
C36 C31 C32 C33 -0.3(8) . . . . ?
C36 C31 C32 C37 -178.2(5) . . . . ?
C37 C32 C33 C34 178.6(6) . . . . ?
C43 N6 C28 N4 -3.4(9) . . . . ?
C43 N6 C28 N5 173.0(5) . . . . ?
C43 N6 C30 C29 -173.1(5) . . . . ?
C43 C44 C45 C46 0.2(7) . . . . ?
C43 C44 C49 C50 -125.9(6) . . . . ?
C43 C44 C49 C51 108.5(6) . . . . ?
C43 C48 C52 C53 103.8(6) . . . . ?
C43 C48 C52 C54 -131.4(6) . . . . ?
C44 C43 C48 C47 1.1(7) . . . . ?
C44 C43 C48 C52 -178.2(5) . . . . ?
C44 C45 C46 C47 -1.4(8) . . . . ?
C45 C44 C49 C50 56.3(7) . . . . ?
C45 C44 C49 C51 -69.3(7) . . . . ?
C45 C46 C47 C48 2.4(8) . . . . ?
C46 C47 C48 C43 -2.2(7) . . . . ?
C46 C47 C48 C52 177.1(5) . . . . ?
C47 C48 C52 C53 -75.4(7) . . . . ?
C47 C48 C52 C54 49.4(7) . . . . ?
C48 C43 C44 C45 -0.2(7) . . . . ?
C48 C43 C44 C49 -178.1(5) . . . . ?
C49 C44 C45 C46 178.2(5) . . . . ?
C55 P1 O1 S1 -79.1(3) . . . . ?
C55 P1 O1 S1A -50.7(11) . . . . ?
C55 P1 N1 C1 21.5(8) . . . . ?
C55 P1 N4 C28 -69.6(8) . . . . ?
C56 S1 O1 P1 117.6(3) . . . . ?
C57 N8 C58 C59 0.7(5) . . . . ?
C57 N8 C60 C61 81.4(6) . . . . ?
C57 N8 C60 C65 -98.8(5) . . . . ?
C57 N9 C59 C58 0.8(6) . . . . ?
C57 N9 C72 C73 78.9(6) . . . . ?
C57 N9 C72 C77 -104.7(5) . . . . ?
C58 N8 C57 N7 176.0(5) . . . . ?
C58 N8 C57 N9 -0.2(5) . . . . ?
C58 N8 C60 C61 -94.0(5) . . . . ?
C58 N8 C60 C65 85.8(6) . . . . ?
C59 N9 C57 N7 -177.0(4) . . . . ?
C59 N9 C57 N8 -0.4(5) . . . . ?
C59 N9 C72 C73 -103.8(5) . . . . ?
C59 N9 C72 C77 72.6(6) . . . . ?
C60 N8 C57 N7 0.0(8) . . . . ?
C60 N8 C57 N9 -176.1(4) . . . . ?
C60 N8 C58 C59 176.8(4) . . . . ?
C60 C61 C62 C63 -0.4(7) . . . . ?
C60 C61 C69 C70 -106.6(6) . . . . ?
C60 C61 C69 C71 129.9(5) . . . . ?
C60 C65 C66 C67 38.0(7) . . . . ?
C60 C65 C66 C68 -90.0(6) . . . . ?
C61 C60 C65 C64 -4.2(7) . . . . ?
C61 C60 C65 C66 168.0(5) . . . . ?
C61 C62 C63 C64 -3.7(8) . . . . ?
C62 C61 C69 C70 75.1(6) . . . . ?
C62 C61 C69 C71 -48.4(7) . . . . ?
C62 C63 C64 C65 4.0(8) . . . . ?
C63 C64 C65 C60 -0.1(7) . . . . ?
C63 C64 C65 C66 -173.1(5) . . . . ?
C64 C65 C66 C67 -149.9(4) . . . . ?
C64 C65 C66 C68 82.2(5) . . . . ?
C65 C60 C61 C62 4.5(7) . . . . ?
C65 C60 C61 C69 -173.9(5) . . . . ?
C69 C61 C62 C63 178.0(5) . . . . ?
C72 N9 C57 N7 0.6(7) . . . . ?
C72 N9 C57 N8 177.2(4) . . . . ?
C72 N9 C59 C58 -176.9(4) . . . . ?
C72 C73 C74 C75 -0.4(8) . . . . ?
C72 C73 C78 C79 -137.9(5) . . . . ?
C72 C73 C78 C80 97.2(6) . . . . ?
C72 C77 C81 C82 94.4(6) . . . . ?
C72 C77 C81 C83 -141.0(5) . . . . ?
C73 C72 C77 C76 0.6(7) . . . . ?
C73 C72 C77 C81 -177.3(5) . . . . ?
C73 C74 C75 C76 0.0(8) . . . . ?
C74 C73 C78 C79 44.6(7) . . . . ?
C74 C73 C78 C80 -80.3(7) . . . . ?
C74 C75 C76 C77 0.8(8) . . . . ?
C75 C76 C77 C72 -1.0(8) . . . . ?
C75 C76 C77 C81 176.9(5) . . . . ?
C76 C77 C81 C82 -83.5(6) . . . . ?
C76 C77 C81 C83 41.1(7) . . . . ?
C77 C72 C73 C74 0.1(7) . . . . ?
C77 C72 C73 C78 -177.5(5) . . . . ?
C78 C73 C74 C75 177.2(5) . . . . ?
C84 N11 C85 C86 1.0(5) . . . . ?
C84 N11 C87 C88 -110.0(5) . . . . ?
C84 N11 C87 C92 73.5(6) . . . . ?
C84 N12 C86 C85 0.7(6) . . . . ?
C84 N12 C99 C100 -75.0(6) . . . . ?
C84 N12 C99 C104 106.4(6) . . . . ?
C85 N11 C84 N10 172.5(4) . . . . ?
C85 N11 C84 N12 -0.6(5) . . . . ?
C85 N11 C87 C88 85.6(6) . . . . ?
C85 N11 C87 C92 -90.9(5) . . . . ?
C86 N12 C84 N10 -172.6(5) . . . . ?
C86 N12 C84 N11 0.0(5) . . . . ?
C86 N12 C99 C100 99.9(6) . . . . ?
C86 N12 C99 C104 -78.7(6) . . . . ?
C87 N11 C84 N10 6.3(7) . . . . ?
C87 N11 C84 N12 -166.8(4) . . . . ?
C87 N11 C85 C86 167.5(4) . . . . ?
C87 C88 C89 C90 -0.5(7) . . . . ?
C87 C88 C93 C94 145.7(5) . . . . ?
C87 C88 C93 C95 -92.3(5) . . . . ?
C87 C92 C96 C97 -118.2(5) . . . . ?
C87 C92 C96 C98 118.0(5) . . . . ?
C88 C87 C92 C91 1.2(7) . . . . ?
C88 C87 C92 C96 -176.6(5) . . . . ?
C88 C89 C90 C91 0.6(8) . . . . ?
C89 C88 C93 C94 -38.2(6) . . . . ?
C89 C88 C93 C95 83.8(6) . . . . ?
C89 C90 C91 C92 0.2(8) . . . . ?
C90 C91 C92 C87 -1.1(8) . . . . ?
C90 C91 C92 C96 176.8(5) . . . . ?
C91 C92 C96 C97 64.0(6) . . . . ?
C91 C92 C96 C98 -59.8(7) . . . . ?
C92 C87 C88 C89 -0.4(7) . . . . ?
C92 C87 C88 C93 175.8(4) . . . . ?
C93 C88 C89 C90 -176.9(5) . . . . ?
C99 N12 C84 N10 2.9(8) . . . . ?
C99 N12 C84 N11 175.5(4) . . . . ?
C99 N12 C86 C85 -175.0(5) . . . . ?
C99 C100 C101 C102 0.8(8) . . . . ?
C99 C100 C105 C106 -79.6(7) . . . . ?
C99 C100 C105 C107 156.6(5) . . . . ?
C99 C104 C108 C109 99.1(6) . . . . ?
C99 C104 C108 C110 -137.9(5) . . . . ?
C100 C99 C104 C103 3.6(8) . . . . ?
C100 C99 C104 C108 -174.9(5) . . . . ?
C100 C101 C102 C103 2.2(9) . . . . ?
C101 C100 C105 C106 99.0(7) . . . . ?
C101 C100 C105 C107 -24.8(8) . . . . ?
C101 C102 C103 C104 -2.5(9) . . . . ?
C102 C103 C104 C99 -0.4(8) . . . . ?
C102 C103 C104 C108 178.2(5) . . . . ?
C103 C104 C108 C109 -79.3(6) . . . . ?
C103 C104 C108 C110 43.6(7) . . . . ?
C104 C99 C100 C101 -3.8(8) . . . . ?
C104 C99 C100 C105 174.9(5) . . . . ?
C105 C100 C101 C102 -177.8(5) . . . . ?
C111 P2 O4 S2 -76.1(3) . . . . ?
C111 P2 O4 S2A -54.9(10) . . . . ?
C111 P2 N7 C57 -59.3(7) . . . . ?
C111 P2 N10 C84 30.4(7) . . . . ?
C112 S2 O4 P2 116.6(3) . . . . ?
C200 C201 O202 C203 -178(2) . . . . ?
C201 O202 C203 C204 -173(2) . . . . ?
C1A C1B C1C C1D 180.0(4) . . . . ?
C1A C1B C1G C1F -179.8(6) . . . . ?
C1B C1C C1D C1E 0.0(3) . . . . ?
C1C C1B C1G C1F 0.2(9) . . . . ?
C1C C1D C1E C1F -0.1(3) . . . . ?
C1D C1E C1F C1G 0.2(7) . . . . ?
C1E C1F C1G C1B -0.2(9) . . . . ?
C1G C1B C1C C1D 0.0(7) . . . . ?
O3A S1A C56A F2A 67(5) . . . . ?
O3A S1A C56A F1A 179(5) . . . . ?
O3A S1A C56A F3A -66(5) . . . . ?
O6A S2A C115 F4A -58(4) . . . . ?
O6A S2A C115 F6A 179(3) . . . . ?
O6A S2A C115 F5A 59(4) . . . . ?
O5A S2A C115 F4A 60(3) . . . . ?
O5A S2A C115 F6A -63(3) . . . . ?
O5A S2A C115 F5A 178(3) . . . . ?
F14A C116 S4A O13A -61(5) . . . . ?
F14A C116 S4A O12A -170(4) . . . . ?
F14A C116 S4A O14A 81(6) . . . . ?
F13A C116 S4A O13A -179(5) . . . . ?
F13A C116 S4A O12A 72(4) . . . . ?
F13A C116 S4A O14A -37(6) . . . . ?
F12A C116 S4A O13A 55(5) . . . . ?
F12A C116 S4A O12A -54(4) . . . . ?
F12A C116 S4A O14A -163(6) . . . . ?

