# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Trisurea_AsO4_capsule
_database_code_depnum_ccdc_archive 'CCDC 2172773'
loop_
_audit_author_name
_audit_author_address
'Sandeep Kumar Dey'
;CSIR North East Institute of Science and Technology Jorhat
India
;
_audit_update_record             
;
2022-05-14 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C144 H198 As N29 O28'
_chemical_formula_weight         2858.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.5033(13)
_cell_length_b                   17.7141(13)
_cell_length_c                   29.548(2)
_cell_angle_alpha                87.526(4)
_cell_angle_beta                 84.116(4)
_cell_angle_gamma                82.468(4)
_cell_volume                     9030.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    40276
_cell_measurement_theta_min      2.196
_cell_measurement_theta_max      24.743

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_F_000             3044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.254
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9350
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            122362
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.693
_diffrn_reflns_theta_max         25.403
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             32853
_reflns_number_gt                25931
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 4.5 (Brandenburg, 2018)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1148P)²+24.5281P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32853
_refine_ls_number_parameters     1842
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0964
_refine_ls_wR_factor_ref         0.2752
_refine_ls_wR_factor_gt          0.2598
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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
As1 As 0.32245(2) 0.49977(2) 0.24592(2) 0.03478(13) Uani 1 1 d D . . . .
O1A O 0.2099(3) 0.9507(3) 0.1440(3) 0.165(4) Uani 1 1 d . . . . .
O1B O -0.1072(4) 0.8893(4) 0.2991(4) 0.171(4) Uani 1 1 d . . . . .
O1C O 0.1183(4) 0.9557(3) 0.3249(2) 0.123(2) Uani 1 1 d . . . . .
O1D O 0.5121(3) 0.0277(2) 0.32357(17) 0.0816(13) Uani 1 1 d . . . . .
O1E O 0.4449(2) 0.0371(2) 0.15986(15) 0.0662(11) Uani 1 1 d . . . . .
O1F O 0.7430(2) 0.0967(2) 0.26192(16) 0.0770(12) Uani 1 1 d . . . . .
N1 N 0.0213(3) 1.0499(3) 0.2025(3) 0.089(2) Uani 1 1 d . . . . .
N1A N 0.0947(3) 0.9543(3) 0.1250(2) 0.0813(10) Uani 1 1 d . . . . .
H1A H 0.057715 0.927991 0.119234 0.098 Uiso 1 1 calc R U . . .
N1B N -0.0312(3) 0.9016(3) 0.2358(2) 0.0813(10) Uani 1 1 d . . . . .
H1B H 0.008763 0.884327 0.216892 0.098 Uiso 1 1 calc R U . . .
N1C N 0.1571(3) 1.0113(3) 0.2588(2) 0.0813(10) Uani 1 1 d . . . . .
H1C H 0.189653 1.007942 0.234026 0.098 Uiso 1 1 calc R U . . .
N1D N 0.4915(2) -0.0105(2) 0.25443(17) 0.0553(11) Uani 1 1 d . . . . .
H1D H 0.466437 0.000133 0.230117 0.066 Uiso 1 1 calc R U . . .
N1E N 0.5489(3) 0.0337(2) 0.10759(19) 0.0671(13) Uani 1 1 d . . . . .
H1E H 0.577556 0.060500 0.088541 0.081 Uiso 1 1 calc R U . . .
N1F N 0.6686(2) 0.0951(2) 0.20459(18) 0.0580(12) Uani 1 1 d . . . . .
H1F H 0.626307 0.114785 0.192449 0.070 Uiso 1 1 calc R U . . .
C1A C 0.0103(4) 1.0659(3) 0.1554(3) 0.096(3) Uani 1 1 d . . . . .
H1AA H -0.002251 1.121614 0.150760 0.116 Uiso 1 1 calc R U . . .
H1AB H -0.034806 1.041926 0.148099 0.116 Uiso 1 1 calc R U . . .
C1B C -0.0533(3) 1.0479(3) 0.2301(4) 0.100(3) Uani 1 1 d . . . . .
H1BA H -0.090621 1.091133 0.220695 0.120 Uiso 1 1 calc R U . . .
H1BB H -0.046055 1.053902 0.262520 0.120 Uiso 1 1 calc R U . . .
C1C C 0.0666(3) 1.1034(3) 0.2200(3) 0.078(2) Uani 1 1 d . . . . .
H1CA H 0.033315 1.152643 0.224522 0.093 Uiso 1 1 calc R U . . .
H1CB H 0.109657 1.112119 0.196738 0.093 Uiso 1 1 calc R U . . .
C1D C 0.5782(3) -0.1067(3) 0.2094(2) 0.0586(14) Uani 1 1 d . . . . .
H1DA H 0.612442 -0.155259 0.212770 0.070 Uiso 1 1 calc R U . . .
H1DB H 0.533968 -0.117498 0.193382 0.070 Uiso 1 1 calc R U . . .
C1E C 0.6328(3) -0.0762(3) 0.1332(2) 0.0614(14) Uani 1 1 d . . . . .
H1EA H 0.643447 -0.132449 0.132396 0.074 Uiso 1 1 calc R U . . .
H1EB H 0.678690 -0.055123 0.117821 0.074 Uiso 1 1 calc R U . . .
C1F C 0.6947(3) -0.0439(3) 0.1970(2) 0.0598(14) Uani 1 1 d . . . . .
H1FA H 0.734986 -0.084840 0.185282 0.072 Uiso 1 1 calc R U . . .
H1FB H 0.689835 -0.048044 0.230628 0.072 Uiso 1 1 calc R U . . .
C1G C 0.8319(3) 0.4331(4) 0.0183(2) 0.0686(17) Uani 1 1 d . . . . .
H1GA H 0.869655 0.391243 0.028944 0.082 Uiso 1 1 calc R U . . .
H1GB H 0.845136 0.441065 -0.014779 0.082 Uiso 1 1 calc R U . . .
C1H C 0.6898(3) 0.4740(4) 0.01790(18) 0.0668(16) Uani 1 1 d . . . . .
H1HA H 0.694764 0.515044 0.038691 0.080 Uiso 1 1 calc R U . . .
H1HB H 0.638538 0.456620 0.026164 0.080 Uiso 1 1 calc R U . . .
C1I C 0.7493(3) 0.3442(4) -0.00711(19) 0.0659(16) Uani 1 1 d . . . . .
H1IA H 0.757197 0.364940 -0.038664 0.079 Uiso 1 1 calc R U . . .
H1IB H 0.793091 0.304030 -0.002681 0.079 Uiso 1 1 calc R U . . .
C1J C 0.7358(3) 0.3799(3) 0.07521(17) 0.0586(14) Uani 1 1 d . . . . .
H1JA H 0.745285 0.419993 0.095523 0.070 Uiso 1 1 calc R U . . .
H1JB H 0.680322 0.373247 0.080761 0.070 Uiso 1 1 calc R U . . .
C1K C 0.9715(4) 0.3376(5) 0.4258(2) 0.083(2) Uani 1 1 d . . . . .
H1KA H 0.920327 0.368689 0.431412 0.100 Uiso 1 1 calc R U . . .
H1KB H 0.965438 0.284949 0.436820 0.100 Uiso 1 1 calc R U . . .
C1L C 1.0730(4) 0.2935(5) 0.3649(2) 0.0810(19) Uani 1 1 d . . . . .
H1LA H 1.085329 0.293452 0.331409 0.097 Uiso 1 1 calc R U . . .
H1LB H 1.110818 0.321731 0.377442 0.097 Uiso 1 1 calc R U . . .
C1M C 0.9329(5) 0.2980(5) 0.3548(3) 0.102(3) Uani 1 1 d . . . . .
H1MA H 0.881473 0.327224 0.362769 0.122 Uiso 1 1 calc R U . . .
H1MB H 0.932291 0.246320 0.368934 0.122 Uiso 1 1 calc R U . . .
C1N C 0.9983(4) 0.4168(4) 0.3549(2) 0.0795(19) Uani 1 1 d . . . . .
H1NA H 1.035392 0.440452 0.371135 0.095 Uiso 1 1 calc R U . . .
H1NB H 1.020136 0.412376 0.322710 0.095 Uiso 1 1 calc R U . . .
C1O C 0.4317(4) 0.2826(4) 0.5701(2) 0.0737(17) Uani 1 1 d . . . . .
H1OA H 0.426152 0.231687 0.559311 0.088 Uiso 1 1 calc R U . . .
H1OB H 0.386418 0.317943 0.561615 0.088 Uiso 1 1 calc R U . . .
C1P C 0.5008(5) 0.2315(5) 0.6363(3) 0.104(3) Uani 1 1 d . . . . .
H1PA H 0.544451 0.261470 0.628129 0.125 Uiso 1 1 calc R U . . .
H1PB H 0.493868 0.227077 0.669907 0.125 Uiso 1 1 calc R U . . .
C1Q C 0.3532(5) 0.2459(4) 0.6392(3) 0.086(2) Uani 1 1 d . . . . .
H1QA H 0.310808 0.273597 0.622974 0.103 Uiso 1 1 calc R U . . .
H1QB H 0.358629 0.191995 0.630414 0.103 Uiso 1 1 calc R U . . .
C1R C 0.4294(4) 0.3568(4) 0.6416(2) 0.0753(18) Uani 1 1 d . . . . .
H1RA H 0.433831 0.348791 0.674658 0.090 Uiso 1 1 calc R U . . .
H1RB H 0.476649 0.377757 0.628150 0.090 Uiso 1 1 calc R U . . .
O2A O 0.12946(18) 0.55198(17) 0.09784(11) 0.0437(7) Uani 1 1 d . . . . .
O2B O 0.1094(2) 0.5877(3) 0.39692(14) 0.0779(13) Uani 1 1 d . . . . .
O2C O 0.50104(18) 0.74296(17) 0.24765(12) 0.0477(8) Uani 1 1 d . . . . .
O2D O 0.14577(19) 0.25420(19) 0.24561(15) 0.0631(10) Uani 1 1 d . . . . .
O2E O 0.55752(18) 0.43819(17) 0.10370(11) 0.0439(7) Uani 1 1 d . . . . .
O2F O 0.4938(2) 0.3773(2) 0.38940(13) 0.0665(10) Uani 1 1 d . . . . .
N2 N 0.6216(2) -0.0534(2) 0.18054(17) 0.0545(11) Uani 1 1 d . . . . .
N2A N 0.2029(2) 0.5941(2) 0.14894(13) 0.0427(9) Uani 1 1 d . . . . .
H2A H 0.234133 0.577540 0.169732 0.051 Uiso 1 1 calc R U . . .
N2B N 0.1496(2) 0.6028(2) 0.32142(14) 0.0482(10) Uani 1 1 d . . . . .
H2B H 0.184523 0.583772 0.299924 0.058 Uiso 1 1 calc R U . . .
N2C N 0.3862(2) 0.6950(2) 0.26017(13) 0.0419(8) Uani 1 1 d . . . . .
H2C H 0.365095 0.652343 0.262468 0.050 Uiso 1 1 calc R U . . .
N2D N 0.2542(2) 0.2959(2) 0.26836(15) 0.0484(10) Uani 1 1 d . . . . .
H2D H 0.272190 0.337966 0.274609 0.058 Uiso 1 1 calc R U . . .
N2E N 0.4568(2) 0.3926(2) 0.14850(13) 0.0409(8) Uani 1 1 d . . . . .
H2E H 0.415958 0.408064 0.167261 0.049 Uiso 1 1 calc R U . . .
N2F N 0.4885(3) 0.3830(2) 0.31197(13) 0.0499(10) Uani 1 1 d . . . . .
H2F H 0.464782 0.409693 0.290544 0.060 Uiso 1 1 calc R U . . .
C2A C 0.0788(4) 1.0384(3) 0.1230(3) 0.097(3) Uani 1 1 d . . . . .
H2AA H 0.068689 1.055872 0.091645 0.116 Uiso 1 1 calc R U . . .
H2AB H 0.124817 1.060358 0.130747 0.116 Uiso 1 1 calc R U . . .
C2B C -0.0862(4) 0.9740(4) 0.2252(4) 0.140(5) Uani 1 1 d . . . . .
H2BA H -0.100036 0.971810 0.193696 0.168 Uiso 1 1 calc R U . . .
H2BB H -0.134536 0.974225 0.245888 0.168 Uiso 1 1 calc R U . . .
C2C C 0.1000(3) 1.0789(3) 0.2639(3) 0.0726(19) Uani 1 1 d . . . . .
H2CA H 0.124641 1.121021 0.274753 0.087 Uiso 1 1 calc R U . . .
H2CB H 0.057647 1.067992 0.287165 0.087 Uiso 1 1 calc R U . . .
C2D C 0.5481(3) -0.0795(3) 0.2554(2) 0.0624(15) Uani 1 1 d . . . . .
H2DA H 0.523455 -0.120514 0.272724 0.075 Uiso 1 1 calc R U . . .
H2DB H 0.592037 -0.068833 0.271659 0.075 Uiso 1 1 calc R U . . .
C2E C 0.5643(4) -0.0499(3) 0.1075(2) 0.0715(17) Uani 1 1 d . . . . .
H2EA H 0.574807 -0.067143 0.075747 0.086 Uiso 1 1 calc R U . . .
H2EB H 0.518425 -0.072168 0.121837 0.086 Uiso 1 1 calc R U . . .
C2F C 0.7191(3) 0.0331(3) 0.1816(2) 0.0613(15) Uani 1 1 d . . . . .
H2FA H 0.773133 0.034746 0.188247 0.074 Uiso 1 1 calc R U . . .
H2FB H 0.717177 0.040050 0.148280 0.074 Uiso 1 1 calc R U . . .
C2G C 0.8413(5) 0.5051(5) 0.0420(3) 0.099(2) Uani 1 1 d . . . . .
H2GA H 0.802794 0.546737 0.031932 0.119 Uiso 1 1 calc R U . . .
H2GB H 0.829396 0.496750 0.075177 0.119 Uiso 1 1 calc R U . . .
C2H C 0.6922(4) 0.5068(4) -0.03043(19) 0.0731(18) Uani 1 1 d . . . . .
H2HA H 0.673061 0.471285 -0.050250 0.088 Uiso 1 1 calc R U . . .
H2HB H 0.746492 0.512230 -0.041865 0.088 Uiso 1 1 calc R U . . .
C2I C 0.6758(4) 0.3083(4) -0.0020(2) 0.0767(19) Uani 1 1 d . . . . .
H2IA H 0.631021 0.348317 -0.004128 0.092 Uiso 1 1 calc R U . . .
H2IB H 0.669885 0.282494 0.028288 0.092 Uiso 1 1 calc R U . . .
C2J C 0.7833(3) 0.3063(3) 0.08830(18) 0.0581(13) Uani 1 1 d . . . . .
H2JA H 0.838908 0.312748 0.084660 0.070 Uiso 1 1 calc R U . . .
H2JB H 0.775367 0.265662 0.067903 0.070 Uiso 1 1 calc R U . . .
C2K C 1.0276(4) 0.3683(5) 0.4538(2) 0.0814(19) Uani 1 1 d . . . . .
H2KA H 1.033729 0.421531 0.443964 0.098 Uiso 1 1 calc R U . . .
H2KB H 1.078981 0.337264 0.449507 0.098 Uiso 1 1 calc R U . . .
C2L C 1.0851(5) 0.2130(5) 0.3825(3) 0.096(2) Uani 1 1 d . . . . .
H2LA H 1.071367 0.211338 0.415818 0.115 Uiso 1 1 calc R U . . .
H2LB H 1.050964 0.182495 0.368325 0.115 Uiso 1 1 calc R U . . .
C2M C 0.9462(7) 0.2911(7) 0.3024(4) 0.143(4) Uani 1 1 d . . . . .
H2MA H 0.948958 0.342081 0.287758 0.171 Uiso 1 1 calc R U . . .
H2MB H 0.995754 0.258716 0.293987 0.171 Uiso 1 1 calc R U . . .
C2N C 0.9252(4) 0.4696(5) 0.3562(3) 0.097(2) Uani 1 1 d . . . . .
H2NA H 0.900787 0.473184 0.387912 0.116 Uiso 1 1 calc R U . . .
H2NB H 0.888779 0.449706 0.337569 0.116 Uiso 1 1 calc R U . . .
C2O C 0.5011(5) 0.3077(6) 0.5458(3) 0.109(3) Uani 1 1 d . . . . .
H2OA H 0.547089 0.271528 0.552229 0.131 Uiso 1 1 calc R U . . .
H2OB H 0.508206 0.358518 0.556018 0.131 Uiso 1 1 calc R U . . .
C2P C 0.5244(7) 0.1563(6) 0.6196(3) 0.126(3) Uani 1 1 d . . . . .
H2PA H 0.528336 0.158657 0.585950 0.152 Uiso 1 1 calc R U . . .
H2PB H 0.484227 0.123444 0.630413 0.152 Uiso 1 1 calc R U . . .
C2Q C 0.3274(5) 0.2481(4) 0.6887(3) 0.100(3) Uani 1 1 d . . . . .
H2QA H 0.369319 0.221579 0.705833 0.119 Uiso 1 1 calc R U . . .
H2QB H 0.318112 0.301844 0.697999 0.119 Uiso 1 1 calc R U . . .
C2R C 0.3617(4) 0.4153(4) 0.6355(2) 0.0738(17) Uani 1 1 d . . . . .
H2RA H 0.352424 0.420294 0.602967 0.089 Uiso 1 1 calc R U . . .
H2RB H 0.314794 0.399313 0.652967 0.089 Uiso 1 1 calc R U . . .
O3A O 0.0115(3) 0.3564(3) 0.05628(17) 0.0774(12) Uani 1 1 d . . . . .
O3B O 0.1898(4) 0.5212(5) 0.53260(18) 0.115(2) Uani 1 1 d . . . . .
O3C O 0.7283(2) 0.7225(2) 0.16167(18) 0.0801(13) Uani 1 1 d . . . . .
O3D O -0.1194(3) 0.4103(3) 0.1428(2) 0.1004(17) Uani 1 1 d . . . . .
O3E O 0.6989(3) 0.6347(2) 0.07743(17) 0.0778(12) Uani 1 1 d . . . . .
O3F O 0.4167(4) 0.4748(4) 0.52518(17) 0.111(2) Uani 1 1 d . . . . .
N3 N 0.7521(3) 0.4080(3) 0.02561(14) 0.0593(12) Uani 1 1 d . . . . .
N3A N 0.2088(2) 0.4684(2) 0.13884(13) 0.0406(8) Uani 1 1 d . . . . .
H3A H 0.245301 0.467074 0.157361 0.049 Uiso 1 1 calc R U . . .
N3B N 0.2012(2) 0.5003(2) 0.36198(13) 0.0449(9) Uani 1 1 d . . . . .
H3B H 0.222508 0.484955 0.335095 0.054 Uiso 1 1 calc R U . . .
N3C N 0.4966(2) 0.61510(19) 0.24306(12) 0.0367(8) Uani 1 1 d . . . . .
H3C H 0.466499 0.579623 0.250764 0.044 Uiso 1 1 calc R U . . .
N3D N 0.1543(2) 0.3819(2) 0.24943(14) 0.0459(9) Uani 1 1 d . . . . .
H3D H 0.180288 0.413435 0.261917 0.055 Uiso 1 1 calc R U . . .
N3E N 0.4593(2) 0.5190(2) 0.13936(12) 0.0406(8) Uani 1 1 d . . . . .
H3E H 0.413336 0.519508 0.154647 0.049 Uiso 1 1 calc R U . . .
N3F N 0.4241(2) 0.4781(2) 0.35414(13) 0.0502(10) Uani 1 1 d . . . . .
H3F H 0.411624 0.495131 0.327116 0.060 Uiso 1 1 calc R U . . .
C3A C 0.1592(3) 0.9177(3) 0.1347(2) 0.0582(14) Uani 1 1 d . . . . .
C3B C -0.0473(4) 0.8703(5) 0.2723(4) 0.110(3) Uani 1 1 d D U . . .
C3C C 0.1624(3) 0.9558(3) 0.2891(2) 0.0602(14) Uani 1 1 d . . . . .
C3D C 0.4768(3) 0.0366(3) 0.2894(2) 0.0587(14) Uani 1 1 d . . . . .
C3E C 0.4930(3) 0.0704(3) 0.1356(2) 0.0590(14) Uani 1 1 d . . . . .
C3F C 0.6844(3) 0.1227(3) 0.2434(2) 0.0578(14) Uani 1 1 d . . . . .
C3G C 0.9154(5) 0.5289(5) 0.0342(4) 0.121(4) Uani 1 1 d . . . . .
H3GA H 0.929593 0.531981 0.000891 0.145 Uiso 1 1 calc R U . . .
H3GB H 0.953194 0.489439 0.047100 0.145 Uiso 1 1 calc R U . . .
C3H C 0.6430(5) 0.5844(5) -0.0330(2) 0.097(3) Uani 1 1 d . . . . .
H3HA H 0.665059 0.620089 -0.014610 0.117 Uiso 1 1 calc R U . . .
H3HB H 0.647672 0.603685 -0.064972 0.117 Uiso 1 1 calc R U . . .
C3I C 0.6767(4) 0.2510(5) -0.0388(2) 0.088(2) Uani 1 1 d . . . . .
H3IA H 0.677243 0.277791 -0.068897 0.106 Uiso 1 1 calc R U . . .
H3IB H 0.724383 0.214177 -0.038721 0.106 Uiso 1 1 calc R U . . .
C3J C 0.7598(3) 0.2830(4) 0.1374(2) 0.0711(17) Uani 1 1 d . . . . .
H3JA H 0.703594 0.278823 0.141221 0.085 Uiso 1 1 calc R U . . .
H3JB H 0.769464 0.322918 0.157771 0.085 Uiso 1 1 calc R U . . .
C3K C 0.9956(4) 0.3653(5) 0.5040(2) 0.093(2) Uani 1 1 d . . . . .
H3KA H 0.944128 0.396120 0.507921 0.111 Uiso 1 1 calc R U . . .
H3KB H 0.989170 0.311976 0.513431 0.111 Uiso 1 1 calc R U . . .
C3L C 1.1668(6) 0.1802(6) 0.3720(4) 0.125(3) Uani 1 1 d . . . . .
H3LA H 1.179947 0.185654 0.338712 0.150 Uiso 1 1 calc R U . . .
H3LB H 1.199543 0.211478 0.386758 0.150 Uiso 1 1 calc R U . . .
C3M C 0.8793(8) 0.2557(6) 0.2861(6) 0.187(7) Uani 1 1 d D . . . .
H3M1 H 0.901053 0.221533 0.261083 0.224 Uiso 1 1 calc R U . . .
H3M2 H 0.859039 0.223148 0.311476 0.224 Uiso 1 1 calc R U . . .
C3N C 0.9411(5) 0.5489(5) 0.3378(3) 0.089(2) Uani 1 1 d . . . . .
H3NA H 0.974222 0.569576 0.358223 0.107 Uiso 1 1 calc R U . . .
H3NB H 0.970761 0.543461 0.307493 0.107 Uiso 1 1 calc R U . . .
C3O C 0.4928(7) 0.3114(6) 0.4946(3) 0.125(3) Uani 1 1 d . . . . .
H3OA H 0.449752 0.351327 0.488350 0.149 Uiso 1 1 calc R U . . .
H3OB H 0.540878 0.326713 0.478215 0.149 Uiso 1 1 calc R U . . .
C3P C 0.5984(6) 0.1218(6) 0.6343(3) 0.127(4) Uani 1 1 d D U . . .
H3P1 H 0.597585 0.132877 0.666925 0.153 Uiso 1 1 calc R U . A 1
H3P2 H 0.599839 0.065982 0.632505 0.153 Uiso 1 1 calc R U . A 1
C3Q C 0.2568(5) 0.2127(4) 0.7010(3) 0.101(3) Uani 1 1 d . . . . .
H3QA H 0.270843 0.156954 0.698396 0.121 Uiso 1 1 calc R U . . .
H3QB H 0.220949 0.229252 0.677565 0.121 Uiso 1 1 calc R U . . .
C3R C 0.3763(5) 0.4889(4) 0.6515(3) 0.092(2) Uani 1 1 d . . . . .
H3RA H 0.417319 0.508430 0.630282 0.110 Uiso 1 1 calc R U . . .
H3RB H 0.396343 0.480720 0.681692 0.110 Uiso 1 1 calc R U . . .
O4A O 0.0580(4) 0.2383(3) 0.0501(2) 0.120(2) Uani 1 1 d . . . . .
O4B O 0.2376(3) 0.4083(5) 0.55650(17) 0.124(2) Uani 1 1 d . . . . .
O4C O 0.8216(2) 0.6314(2) 0.16495(18) 0.0833(14) Uani 1 1 d . . . . .
O4D O -0.0436(3) 0.3061(3) 0.15396(18) 0.0844(13) Uani 1 1 d . . . . .
O4E O 0.6574(3) 0.7526(3) 0.06566(18) 0.0891(14) Uani 1 1 d . . . . .
O4F O 0.3586(5) 0.5824(6) 0.5447(2) 0.179(4) Uani 1 1 d . . . . .
N4 N 0.9941(3) 0.3366(4) 0.37499(19) 0.0766(15) Uani 1 1 d . . . . .
N4A N 0.0607(3) 0.3025(3) 0.0636(2) 0.0773(15) Uani 1 1 d . . . . .
N4B N 0.2188(4) 0.4559(6) 0.52578(19) 0.096(2) Uani 1 1 d . . . . .
N4C N 0.7529(3) 0.6570(3) 0.17166(19) 0.0658(13) Uani 1 1 d . . . . .
N4D N -0.0633(3) 0.3747(3) 0.1591(2) 0.0705(14) Uani 1 1 d . . . . .
N4E N 0.6478(3) 0.6888(3) 0.07992(18) 0.0665(13) Uani 1 1 d . . . . .
N4F N 0.3845(4) 0.5370(5) 0.5154(2) 0.100(2) Uani 1 1 d . . . . .
C4A C 0.1667(3) 0.8321(3) 0.13731(18) 0.0479(11) Uani 1 1 d . . . . .
C4B C 0.0076(4) 0.7983(3) 0.2792(4) 0.100(3) Uani 1 1 d D U . . .
C4C C 0.2247(3) 0.8900(3) 0.28052(18) 0.0499(11) Uani 1 1 d . . . . .
C4D C 0.4142(3) 0.1018(3) 0.28479(19) 0.0511(12) Uani 1 1 d . . . . .
C4E C 0.4897(3) 0.1550(3) 0.13705(18) 0.0492(12) Uani 1 1 d . . . . .
C4F C 0.6336(3) 0.1908(3) 0.26153(19) 0.0518(12) Uani 1 1 d . . . . .
C4G C 0.9234(5) 0.6050(6) 0.0539(3) 0.113(3) Uani 1 1 d . . . . .
H4GA H 0.977764 0.614134 0.049406 0.170 Uiso 1 1 calc R U . . .
H4GB H 0.906133 0.604235 0.086460 0.170 Uiso 1 1 calc R U . . .
H4GC H 0.891559 0.645831 0.038378 0.170 Uiso 1 1 calc R U . . .
C4H C 0.5605(4) 0.5864(6) -0.0175(2) 0.106(3) Uani 1 1 d . . . . .
H4HA H 0.533811 0.637730 -0.022927 0.159 Uiso 1 1 calc R U . . .
H4HB H 0.554395 0.573266 0.015106 0.159 Uiso 1 1 calc R U . . .
H4HC H 0.538045 0.549698 -0.034347 0.159 Uiso 1 1 calc R U . . .
C4I C 0.6064(5) 0.2083(5) -0.0313(2) 0.100(3) Uani 1 1 d . . . . .
H4IA H 0.559161 0.244555 -0.032051 0.150 Uiso 1 1 calc R U . . .
H4IB H 0.606125 0.181208 -0.001710 0.150 Uiso 1 1 calc R U . . .
H4IC H 0.608647 0.171573 -0.055466 0.150 Uiso 1 1 calc R U . . .
C4J C 0.8044(4) 0.2069(4) 0.1513(3) 0.081(2) Uani 1 1 d . . . . .
H4JA H 0.793121 0.166781 0.132169 0.122 Uiso 1 1 calc R U . . .
H4JB H 0.788725 0.194568 0.183298 0.122 Uiso 1 1 calc R U . . .
H4JC H 0.860099 0.210700 0.147439 0.122 Uiso 1 1 calc R U . . .
C4K C 1.0488(5) 0.3949(7) 0.5335(3) 0.118(3) Uani 1 1 d . . . . .
H4KA H 1.094591 0.357184 0.536007 0.176 Uiso 1 1 calc R U . . .
H4KB H 1.021854 0.404300 0.563868 0.176 Uiso 1 1 calc R U . . .
H4KC H 1.064867 0.442517 0.520028 0.176 Uiso 1 1 calc R U . . .
C4L C 1.1875(8) 0.1048(7) 0.3847(4) 0.154(5) Uani 1 1 d . . . . .
H4L1 H 1.161159 0.094192 0.414781 0.231 Uiso 1 1 calc R U . . .
H4L2 H 1.243631 0.095144 0.385991 0.231 Uiso 1 1 calc R U . . .
H4L3 H 1.172182 0.071697 0.362425 0.231 Uiso 1 1 calc R U . . .
C4M C 0.8183(6) 0.3015(8) 0.2714(6) 0.195(7) Uani 1 1 d D . . . .
H4M1 H 0.782146 0.318614 0.297607 0.293 Uiso 1 1 calc R U . . .
H4M2 H 0.792035 0.273376 0.251214 0.293 Uiso 1 1 calc R U . . .
H4M3 H 0.836639 0.345856 0.254830 0.293 Uiso 1 1 calc R U . . .
C4N C 0.8710(6) 0.6048(6) 0.3335(4) 0.125(3) Uani 1 1 d . . . . .
H4NA H 0.886493 0.653258 0.320920 0.188 Uiso 1 1 calc R U . . .
H4NB H 0.842529 0.612904 0.363602 0.188 Uiso 1 1 calc R U . . .
H4NC H 0.837807 0.585263 0.313225 0.188 Uiso 1 1 calc R U . . .
C4O C 0.4776(8) 0.2368(6) 0.4759(4) 0.143(4) Uani 1 1 d . . . . .
H4OA H 0.460799 0.246067 0.445285 0.215 Uiso 1 1 calc R U . . .
H4OB H 0.436933 0.215620 0.495872 0.215 Uiso 1 1 calc R U . . .
H4OC H 0.525155 0.200701 0.474483 0.215 Uiso 1 1 calc R U . . .
C4Q C 0.2130(5) 0.2261(5) 0.7457(3) 0.111(3) Uani 1 1 d . . . . .
H4QA H 0.187688 0.278812 0.746643 0.167 Uiso 1 1 calc R U . . .
H4QB H 0.248437 0.217163 0.769560 0.167 Uiso 1 1 calc R U . . .
H4QC H 0.173653 0.191205 0.750790 0.167 Uiso 1 1 calc R U . . .
C4R C 0.3063(6) 0.5491(5) 0.6553(3) 0.112(3) Uani 1 1 d . . . . .
H4RA H 0.288438 0.560855 0.625164 0.167 Uiso 1 1 calc R U . . .
H4RB H 0.320341 0.595371 0.667650 0.167 Uiso 1 1 calc R U . . .
H4RC H 0.264813 0.530112 0.675718 0.167 Uiso 1 1 calc R U . . .
N5 N 0.4286(3) 0.2779(3) 0.62090(17) 0.0638(12) Uani 1 1 d . . . . .
C5A C 0.1254(3) 0.7903(2) 0.11258(16) 0.0439(10) Uani 1 1 d . . . . .
H5A H 0.089183 0.815999 0.093487 0.053 Uiso 1 1 calc R U . . .
C5B C 0.0037(4) 0.7731(4) 0.3234(4) 0.103(3) Uani 1 1 d . . . . .
H5B H -0.032578 0.801395 0.344360 0.123 Uiso 1 1 calc R U . . .
C5C C 0.2939(3) 0.8951(2) 0.25362(17) 0.0437(10) Uani 1 1 d . . . . .
H5C H 0.302971 0.942537 0.239296 0.052 Uiso 1 1 calc R U . . .
C5D C 0.3486(3) 0.0968(3) 0.2640(2) 0.0612(15) Uani 1 1 d . . . . .
H5D H 0.341102 0.048908 0.253085 0.073 Uiso 1 1 calc R U . . .
C5E C 0.4347(3) 0.1920(3) 0.16879(19) 0.0505(12) Uani 1 1 d . . . . .
H5E H 0.402561 0.163078 0.188535 0.061 Uiso 1 1 calc R U . . .
C5F C 0.5906(3) 0.2423(3) 0.23364(18) 0.0470(11) Uani 1 1 d . . . . .
H5F H 0.593064 0.233681 0.201980 0.056 Uiso 1 1 calc R U . . .
C6A C 0.1357(3) 0.7111(3) 0.11513(16) 0.0420(10) Uani 1 1 d . . . . .
H6A H 0.107356 0.683110 0.097536 0.050 Uiso 1 1 calc R U . . .
C6B C 0.0473(3) 0.7111(3) 0.3401(3) 0.0780(19) Uani 1 1 d . . . . .
H6B H 0.042628 0.697567 0.371624 0.094 Uiso 1 1 calc R U . . .
C6C C 0.3497(3) 0.8327(2) 0.24724(16) 0.0416(10) Uani 1 1 d . . . . .
H6C H 0.396824 0.837568 0.229004 0.050 Uiso 1 1 calc R U . . .
C6D C 0.2927(3) 0.1586(3) 0.2584(2) 0.0576(14) Uani 1 1 d . . . . .
H6D H 0.248317 0.153555 0.243272 0.069 Uiso 1 1 calc R U . . .
C6E C 0.4265(3) 0.2697(3) 0.17187(17) 0.0436(10) Uani 1 1 d . . . . .
H6E H 0.388996 0.293766 0.194008 0.052 Uiso 1 1 calc R U . . .
C6F C 0.5450(3) 0.3051(3) 0.25144(16) 0.0452(11) Uani 1 1 d . . . . .
H6F H 0.517133 0.339525 0.231634 0.054 Uiso 1 1 calc R U . . .
C7A C 0.1875(3) 0.6733(2) 0.14340(16) 0.0413(10) Uani 1 1 d . . . . .
C7B C 0.1002(3) 0.6671(3) 0.3087(2) 0.0554(12) Uani 1 1 d . . . . .
C7C C 0.3365(3) 0.7625(2) 0.26769(15) 0.0402(9) Uani 1 1 d . . . . .
C7D C 0.3030(3) 0.2283(2) 0.27530(18) 0.0468(11) Uani 1 1 d . . . . .
C7F C 0.5384(3) 0.3197(3) 0.29753(18) 0.0483(12) Uani 1 1 d . . . . .
C8A C 0.2277(3) 0.7157(3) 0.16918(18) 0.0513(12) Uani 1 1 d . . . . .
H8A H 0.261809 0.690389 0.189591 0.062 Uiso 1 1 calc R U . . .
C8B C 0.1047(3) 0.6882(3) 0.2635(2) 0.0652(15) Uani 1 1 d . . . . .
H8B H 0.138969 0.658471 0.242218 0.078 Uiso 1 1 calc R U . . .
C8C C 0.2659(3) 0.7574(3) 0.29429(18) 0.0529(12) Uani 1 1 d . . . . .
H8C H 0.255389 0.709827 0.307911 0.063 Uiso 1 1 calc R U . . .
C8D C 0.3684(3) 0.2330(3) 0.29753(18) 0.0468(11) Uani 1 1 d . . . . .
H8D H 0.375318 0.280240 0.309557 0.056 Uiso 1 1 calc R U . . .
C8E C 0.5271(3) 0.2779(3) 0.11126(16) 0.0471(11) Uani 1 1 d . . . . .
H8E H 0.558452 0.307228 0.091238 0.057 Uiso 1 1 calc R U . . .
C8F C 0.5828(3) 0.2688(3) 0.3259(2) 0.0611(14) Uani 1 1 d . . . . .
H8F H 0.580736 0.277272 0.357541 0.073 Uiso 1 1 calc R U . . .
C9A C 0.2184(3) 0.7939(3) 0.1654(2) 0.0561(13) Uani 1 1 d . . . . .
H9A H 0.247812 0.822029 0.182194 0.067 Uiso 1 1 calc R U . . .
C9B C 0.0592(4) 0.7534(3) 0.2487(3) 0.086(2) Uani 1 1 d . . . . .
H9B H 0.063230 0.767630 0.217240 0.103 Uiso 1 1 calc R U . . .
C9C C 0.2123(3) 0.8204(3) 0.30071(19) 0.0570(13) Uani 1 1 d . . . . .
H9C H 0.165538 0.816182 0.319472 0.068 Uiso 1 1 calc R U . . .
C9D C 0.4229(3) 0.1714(3) 0.30251(19) 0.0509(12) Uani 1 1 d . . . . .
H9D H 0.466789 0.176107 0.318083 0.061 Uiso 1 1 calc R U . . .
C9E C 0.5363(3) 0.1993(3) 0.10862(17) 0.0521(12) Uani 1 1 d . . . . .
H9E H 0.574822 0.175024 0.087138 0.063 Uiso 1 1 calc R U . . .
C9F C 0.6288(3) 0.2072(3) 0.3070(2) 0.0629(15) Uani 1 1 d . . . . .
H9F H 0.659035 0.174037 0.326314 0.075 Uiso 1 1 calc R U . . .
C10A C 0.1756(2) 0.5388(2) 0.12622(15) 0.0381(9) Uani 1 1 d . . . . .
C10B C 0.1508(3) 0.5654(3) 0.36314(18) 0.0492(12) Uani 1 1 d . . . . .
C10C C 0.4637(3) 0.6889(2) 0.24967(15) 0.0386(9) Uani 1 1 d . . . . .
C10D C 0.1821(3) 0.3054(3) 0.25313(19) 0.0490(12) Uani 1 1 d . . . . .
C10E C 0.4966(3) 0.4489(2) 0.12860(14) 0.0377(9) Uani 1 1 d . . . . .
C10F C 0.4711(3) 0.4098(3) 0.35498(17) 0.0522(12) Uani 1 1 d . . . . .
C11A C 0.1920(3) 0.3975(2) 0.12590(16) 0.0420(10) Uani 1 1 d . . . . .
C11B C 0.2221(3) 0.4556(3) 0.39978(16) 0.0467(11) Uani 1 1 d . . . . .
C11C C 0.5722(2) 0.5898(2) 0.22558(14) 0.0345(9) Uani 1 1 d . . . . .
C11D C 0.0905(3) 0.4147(3) 0.22843(17) 0.0437(10) Uani 1 1 d . . . . .
C11E C 0.4837(3) 0.5902(2) 0.12953(14) 0.0390(10) Uani 1 1 d . . . . .
C11F C 0.3939(3) 0.5235(3) 0.39005(16) 0.0515(12) Uani 1 1 d . . . . .
C12A C 0.1330(3) 0.3876(3) 0.09976(17) 0.0492(11) Uani 1 1 d . . . . .
H12A H 0.100740 0.430062 0.088398 0.059 Uiso 1 1 calc R U . . .
C12B C 0.2075(3) 0.4786(3) 0.44507(18) 0.0552(13) Uani 1 1 d . . . . .
H12B H 0.180398 0.527348 0.452269 0.066 Uiso 1 1 calc R U . . .
C12C C 0.6263(3) 0.6379(2) 0.20846(16) 0.0410(10) Uani 1 1 d . . . . .
H12C H 0.613648 0.691663 0.208982 0.049 Uiso 1 1 calc R U . . .
C12D C 0.0739(3) 0.4941(3) 0.22952(18) 0.0489(11) Uani 1 1 d . . . . .
H12D H 0.105181 0.521711 0.245358 0.059 Uiso 1 1 calc R U . . .
C12E C 0.4312(3) 0.6532(3) 0.14218(16) 0.0493(11) Uani 1 1 d . . . . .
H12E H 0.381302 0.645517 0.156031 0.059 Uiso 1 1 calc R U . . .
C12F C 0.3483(3) 0.5914(3) 0.37964(19) 0.0559(13) Uani 1 1 d . . . . .
H12F H 0.340128 0.604072 0.348787 0.067 Uiso 1 1 calc R U . . .
C13A C 0.1226(3) 0.3131(3) 0.0906(2) 0.0570(13) Uani 1 1 d . . . . .
C13B C 0.2335(3) 0.4285(4) 0.47879(18) 0.0641(16) Uani 1 1 d . . . . .
C13C C 0.6977(3) 0.6057(3) 0.19103(18) 0.0488(11) Uani 1 1 d . . . . .
C13D C 0.0132(3) 0.5335(3) 0.2083(2) 0.0588(14) Uani 1 1 d . . . . .
H13D H 0.003467 0.587508 0.209342 0.071 Uiso 1 1 calc R U . . .
C13E C 0.4492(4) 0.7270(3) 0.13528(19) 0.0590(14) Uani 1 1 d . . . . .
H13E H 0.412453 0.768971 0.144885 0.071 Uiso 1 1 calc R U . . .
C13F C 0.3146(4) 0.6408(4) 0.4133(2) 0.0752(18) Uani 1 1 d . . . . .
H13F H 0.283734 0.686748 0.405543 0.090 Uiso 1 1 calc R U . . .
C14A C 0.1673(4) 0.2499(3) 0.1067(2) 0.0681(16) Uani 1 1 d . . . . .
H14A H 0.159026 0.200065 0.099434 0.082 Uiso 1 1 calc R U . . .
C14B C 0.2731(4) 0.3574(4) 0.4711(2) 0.0727(18) Uani 1 1 d . . . . .
H14B H 0.289666 0.324634 0.495550 0.087 Uiso 1 1 calc R U . . .
C14C C 0.7207(3) 0.5287(3) 0.18955(19) 0.0524(12) Uani 1 1 d . . . . .
H14C H 0.771643 0.508753 0.177958 0.063 Uiso 1 1 calc R U . . .
C14D C -0.0329(3) 0.4941(3) 0.1856(2) 0.0587(14) Uani 1 1 d . . . . .
H14D H -0.075210 0.519972 0.170981 0.070 Uiso 1 1 calc R U . . .
C14E C 0.5205(4) 0.7389(3) 0.11447(19) 0.0577(14) Uani 1 1 d . . . . .
H14E H 0.533970 0.788921 0.108963 0.069 Uiso 1 1 calc R U . . .
C14F C 0.3262(5) 0.6228(5) 0.4583(2) 0.083(2) Uani 1 1 d . . . . .
H14F H 0.302868 0.655496 0.481938 0.100 Uiso 1 1 calc R U . . .
C15A C 0.2240(4) 0.2608(3) 0.1334(2) 0.0703(17) Uani 1 1 d . . . . .
H15A H 0.254838 0.218022 0.145533 0.084 Uiso 1 1 calc R U . . .
C15B C 0.2880(4) 0.3352(4) 0.4265(2) 0.0706(16) Uani 1 1 d . . . . .
H15B H 0.315726 0.286560 0.419822 0.085 Uiso 1 1 calc R U . . .
C15C C 0.6664(3) 0.4815(3) 0.20574(18) 0.0499(12) Uani 1 1 d . . . . .
H15C H 0.679412 0.427837 0.204479 0.060 Uiso 1 1 calc R U . . .
C15D C -0.0163(3) 0.4168(3) 0.1845(2) 0.0549(13) Uani 1 1 d . . . . .
C15E C 0.5717(3) 0.6764(3) 0.10188(17) 0.0478(11) Uani 1 1 d . . . . .
C15F C 0.3729(4) 0.5559(4) 0.4681(2) 0.0725(17) Uani 1 1 d . . . . .
C16A C 0.2368(3) 0.3340(3) 0.14296(19) 0.0560(13) Uani 1 1 d . . . . .
H16A H 0.276633 0.340790 0.161372 0.067 Uiso 1 1 calc R U . . .
C16B C 0.2629(3) 0.3836(3) 0.39123(19) 0.0533(12) Uani 1 1 d . . . . .
H16B H 0.273577 0.367388 0.360741 0.064 Uiso 1 1 calc R U . . .
C16C C 0.5941(3) 0.5113(2) 0.22351(16) 0.0432(10) Uani 1 1 d . . . . .
H16C H 0.557883 0.477762 0.234721 0.052 Uiso 1 1 calc R U . . .
C16D C 0.0434(3) 0.3755(3) 0.20535(18) 0.0497(12) Uani 1 1 d . . . . .
H16D H 0.052228 0.321534 0.203963 0.060 Uiso 1 1 calc R U . . .
C16E C 0.5561(3) 0.6013(3) 0.10915(15) 0.0422(10) Uani 1 1 d . . . . .
H16E H 0.593703 0.559543 0.100417 0.051 Uiso 1 1 calc R U . . .
C16F C 0.4071(3) 0.5054(3) 0.43574(18) 0.0569(13) Uani 1 1 d . . . . .
H16F H 0.438623 0.460018 0.443855 0.068 Uiso 1 1 calc R U . . .
C71E C 0.4720(3) 0.3140(2) 0.14317(15) 0.0379(9) Uani 1 1 d . . . . .
O1 O 0.2774(2) 0.5892(2) 0.25179(16) 0.0584(12) Uani 0.862(5) 1 d . . P B 1
O2 O 0.4126(2) 0.49554(19) 0.26035(12) 0.0402(9) Uani 0.862(5) 1 d . . P B 1
O3 O 0.3250(2) 0.4750(3) 0.19175(13) 0.0512(11) Uani 0.862(5) 1 d . . P B 1
O4 O 0.2726(2) 0.44201(18) 0.28129(12) 0.0404(9) Uani 0.862(5) 1 d . . P B 1
C4P C 0.6716(10) 0.1412(14) 0.6120(6) 0.187(10) Uani 0.672(18) 1 d D U P C 1
H4PA H 0.713216 0.100466 0.617969 0.281 Uiso 0.672(18) 1 calc R U P C 1
H4PB H 0.682803 0.189057 0.623773 0.281 Uiso 0.672(18) 1 calc R U P C 1
H4PC H 0.668215 0.147269 0.579069 0.281 Uiso 0.672(18) 1 calc R U P C 1
O1X O 0.2361(7) 0.4973(9) 0.2702(5) 0.024(4) Uiso 0.138(5) 1 d D . P B 2
O2X O 0.3749(10) 0.5474(11) 0.2734(5) 0.035(5) Uiso 0.138(5) 1 d D . P B 2
O3X O 0.3242(11) 0.5308(10) 0.1911(5) 0.034(5) Uiso 0.138(5) 1 d D . P B 2
O4X O 0.3709(10) 0.4101(8) 0.2443(6) 0.038(5) Uiso 0.138(5) 1 d D . P B 2
C4PX C 0.6443(15) 0.0555(15) 0.6156(9) 0.097(9) Uiso 0.328(18) 1 d . . P C 2
H4P1 H 0.650159 0.060874 0.582349 0.145 Uiso 0.328(18) 1 calc R U P C 2
H4P2 H 0.618712 0.010423 0.624733 0.145 Uiso 0.328(18) 1 calc R U P C 2
H4P3 H 0.695469 0.049691 0.627017 0.145 Uiso 0.328(18) 1 calc R 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
As1 O1X 1.610(12) . ?
As1 O2X 1.622(13) . ?
As1 O2 1.667(3) . ?
As1 O3 1.673(4) . ?
As1 O1 1.681(4) . ?
As1 O4 1.689(3) . ?
As1 O3X 1.685(13) . ?
As1 O4X 1.700(13) . ?
O1A C3A 1.187(7) . ?
O1B C3B 1.263(11) . ?
O1C C3C 1.244(7) . ?
O1D C3D 1.232(7) . ?
O1E C3E 1.242(7) . ?
O1F C3F 1.239(6) . ?
N1 C1A 1.433(11) . ?
N1 C1C 1.457(7) . ?
N1 C1B 1.471(10) . ?
N1A C3A 1.278(7) . ?
N1A C2A 1.478(7) . ?
N1A H1A 0.8800 . ?
N1B C3B 1.216(10) . ?
N1B C2B 1.540(8) . ?
N1B H1B 0.8800 . ?
N1C C3C 1.302(8) . ?
N1C C2C 1.458(7) . ?
N1C H1C 0.8800 . ?
N1D C3D 1.339(7) . ?
N1D C2D 1.470(6) . ?
N1D H1D 0.8800 . ?
N1E C3E 1.333(8) . ?
N1E C2E 1.471(6) . ?
N1E H1E 0.8800 . ?
N1F C3F 1.334(7) . ?
N1F C2F 1.461(7) . ?
N1F H1F 0.8800 . ?
C1A C2A 1.499(12) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1B C2B 1.516(9) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1C C2C 1.500(10) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1D N2 1.476(6) . ?
C1D C2D 1.484(8) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1E N2 1.460(7) . ?
C1E C2E 1.497(8) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1F N2 1.447(7) . ?
C1F C2F 1.519(7) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1G C2G 1.516(10) . ?
C1G N3 1.513(8) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1H N3 1.517(6) . ?
C1H C2H 1.518(7) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C1I C2I 1.501(9) . ?
C1I N3 1.527(8) . ?
C1I H1IA 0.9900 . ?
C1I H1IB 0.9900 . ?
C1J C2J 1.510(7) . ?
C1J N3 1.538(6) . ?
C1J H1JA 0.9900 . ?
C1J H1JB 0.9900 . ?
C1K C2K 1.514(10) . ?
C1K N4 1.514(8) . ?
C1K H1KA 0.9900 . ?
C1K H1KB 0.9900 . ?
C1L C2L 1.492(11) . ?
C1L N4 1.497(9) . ?
C1L H1LA 0.9900 . ?
C1L H1LB 0.9900 . ?
C1M N4 1.526(8) . ?
C1M C2M 1.549(13) . ?
C1M H1MA 0.9900 . ?
C1M H1MB 0.9900 . ?
C1N C2N 1.481(11) . ?
C1N N4 1.523(9) . ?
C1N H1NA 0.9900 . ?
C1N H1NB 0.9900 . ?
C1O C2O 1.457(10) . ?
C1O N5 1.496(8) . ?
C1O H1OA 0.9900 . ?
C1O H1OB 0.9900 . ?
C1P C2P 1.435(12) . ?
C1P N5 1.514(8) . ?
C1P H1PA 0.9900 . ?
C1P H1PB 0.9900 . ?
C1Q C2Q 1.486(10) . ?
C1Q N5 1.544(8) . ?
C1Q H1QA 0.9900 . ?
C1Q H1QB 0.9900 . ?
C1R C2R 1.490(9) . ?
C1R N5 1.551(9) . ?
C1R H1RA 0.9900 . ?
C1R H1RB 0.9900 . ?
O2A C10A 1.217(5) . ?
O2B C10B 1.220(6) . ?
O2C C10C 1.223(5) . ?
O2D C10D 1.214(6) . ?
O2E C10E 1.230(5) . ?
O2F C10F 1.223(6) . ?
N2A C10A 1.373(6) . ?
N2A C7A 1.400(6) . ?
N2A H2A 0.8800 . ?
N2B C10B 1.374(6) . ?
N2B C7B 1.400(6) . ?
N2B H2B 0.8800 . ?
N2C C10C 1.352(6) . ?
N2C C7C 1.396(6) . ?
N2C H2C 0.8800 . ?
N2D C10D 1.371(6) . ?
N2D C7D 1.396(6) . ?
N2D H2D 0.8800 . ?
N2E C10E 1.370(6) . ?
N2E C71E 1.395(5) . ?
N2E H2E 0.8800 . ?
N2F C10F 1.367(7) . ?
N2F C7F 1.382(7) . ?
N2F H2F 0.8800 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C2G C3G 1.409(11) . ?
C2G H2GA 0.9900 . ?
C2G H2GB 0.9900 . ?
C2H C3H 1.526(9) . ?
C2H H2HA 0.9900 . ?
C2H H2HB 0.9900 . ?
C2I C3I 1.516(10) . ?
C2I H2IA 0.9900 . ?
C2I H2IB 0.9900 . ?
C2J C3J 1.522(8) . ?
C2J H2JA 0.9900 . ?
C2J H2JB 0.9900 . ?
C2K C3K 1.532(9) . ?
C2K H2KA 0.9900 . ?
C2K H2KB 0.9900 . ?
C2L C3L 1.479(12) . ?
C2L H2LA 0.9900 . ?
C2L H2LB 0.9900 . ?
C2M C3M 1.526(12) . ?
C2M H2MA 0.9900 . ?
C2M H2MB 0.9900 . ?
C2N C3N 1.533(10) . ?
C2N H2NA 0.9900 . ?
C2N H2NB 0.9900 . ?
C2O C3O 1.531(12) . ?
C2O H2OA 0.9900 . ?
C2O H2OB 0.9900 . ?
C2P C3P 1.457(12) . ?
C2P H2PA 0.9900 . ?
C2P H2PB 0.9900 . ?
C2Q C3Q 1.465(10) . ?
C2Q H2QA 0.9900 . ?
C2Q H2QB 0.9900 . ?
C2R C3R 1.468(9) . ?
C2R H2RA 0.9900 . ?
C2R H2RB 0.9900 . ?
O3A N4A 1.227(7) . ?
O3B N4B 1.217(9) . ?
O3C N4C 1.219(6) . ?
O3D N4D 1.224(6) . ?
O3E N4E 1.221(6) . ?
O3F N4F 1.207(9) . ?
N3A C10A 1.359(6) . ?
N3A C11A 1.403(6) . ?
N3A H3A 0.8800 . ?
N3B C10B 1.358(6) . ?
N3B C11B 1.392(6) . ?
N3B H3B 0.8800 . ?
N3C C10C 1.372(5) . ?
N3C C11C 1.393(5) . ?
N3C H3C 0.8800 . ?
N3D C11D 1.382(6) . ?
N3D C10D 1.382(6) . ?
N3D H3D 0.8800 . ?
N3E C10E 1.360(6) . ?
N3E C11E 1.393(5) . ?
N3E H3E 0.8800 . ?
N3F C10F 1.371(7) . ?
N3F C11F 1.379(7) . ?
N3F H3F 0.8800 . ?
C3A C4A 1.504(7) . ?
C3B C4B 1.513(7) . ?
C3C C4C 1.499(7) . ?
C3D C4D 1.496(7) . ?
C3E C4E 1.496(7) . ?
C3F C4F 1.488(8) . ?
C3G C4G 1.520(13) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C3H C4H 1.466(11) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C3I C4I 1.518(11) . ?
C3I H3IA 0.9900 . ?
C3I H3IB 0.9900 . ?
C3J C4J 1.528(9) . ?
C3J H3JA 0.9900 . ?
C3J H3JB 0.9900 . ?
C3K C4K 1.496(11) . ?
C3K H3KA 0.9900 . ?
C3K H3KB 0.9900 . ?
C3L C4L 1.384(13) . ?
C3L H3LA 0.9900 . ?
C3L H3LB 0.9900 . ?
C3M C4M 1.350(12) . ?
C3M H3M1 0.9900 . ?
C3M H3M2 0.9900 . ?
C3N C4N 1.485(12) . ?
C3N H3NA 0.9900 . ?
C3N H3NB 0.9900 . ?
C3O C4O 1.519(14) . ?
C3O H3OA 0.9900 . ?
C3O H3OB 0.9900 . ?
C3P C4P 1.456(9) . ?
C3P C4PX 1.43(3) . ?
C3P H3P1 0.9900 . ?
C3P H3P2 0.9900 . ?
C3Q C4Q 1.471(11) . ?
C3Q H3QA 0.9900 . ?
C3Q H3QB 0.9900 . ?
C3R C4R 1.514(12) . ?
C3R H3RA 0.9900 . ?
C3R H3RB 0.9900 . ?
O4A N4A 1.229(6) . ?
O4B N4B 1.252(9) . ?
O4C N4C 1.227(6) . ?
O4D N4D 1.230(7) . ?
O4E N4E 1.214(6) . ?
O4F N4F 1.220(9) . ?
N4A C13A 1.445(7) . ?
N4B C13B 1.477(9) . ?
N4C C13C 1.471(6) . ?
N4D C15D 1.462(7) . ?
N4E C15E 1.460(7) . ?
N4F C15F 1.450(9) . ?
C4A C5A 1.379(7) . ?
C4A C9A 1.381(7) . ?
C4B C5B 1.359(13) . ?
C4B C9B 1.402(12) . ?
C4C C9C 1.379(7) . ?
C4C C5C 1.389(7) . ?
C4D C5D 1.370(8) . ?
C4D C9D 1.394(7) . ?
C4E C5E 1.392(7) . ?
C4E C9E 1.398(7) . ?
C4F C9F 1.379(8) . ?
C4F C5F 1.399(7) . ?
C4G H4GA 0.9800 . ?
C4G H4GB 0.9800 . ?
C4G H4GC 0.9800 . ?
C4H H4HA 0.9800 . ?
C4H H4HB 0.9800 . ?
C4H H4HC 0.9800 . ?
C4I H4IA 0.9800 . ?
C4I H4IB 0.9800 . ?
C4I H4IC 0.9800 . ?
C4J H4JA 0.9800 . ?
C4J H4JB 0.9800 . ?
C4J H4JC 0.9800 . ?
C4K H4KA 0.9800 . ?
C4K H4KB 0.9800 . ?
C4K H4KC 0.9800 . ?
C4L H4L1 0.9800 . ?
C4L H4L2 0.9800 . ?
C4L H4L3 0.9800 . ?
C4M H4M1 0.9800 . ?
C4M H4M2 0.9800 . ?
C4M H4M3 0.9800 . ?
C4N H4NA 0.9800 . ?
C4N H4NB 0.9800 . ?
C4N H4NC 0.9800 . ?
C4O H4OA 0.9800 . ?
C4O H4OB 0.9800 . ?
C4O H4OC 0.9800 . ?
C4Q H4QA 0.9800 . ?
C4Q H4QB 0.9800 . ?
C4Q H4QC 0.9800 . ?
C4R H4RA 0.9800 . ?
C4R H4RB 0.9800 . ?
C4R H4RC 0.9800 . ?
C5A C6A 1.389(6) . ?
C5A H5A 0.9500 . ?
C5B C6B 1.358(10) . ?
C5B H5B 0.9500 . ?
C5C C6C 1.381(6) . ?
C5C H5C 0.9500 . ?
C5D C6D 1.387(7) . ?
C5D H5D 0.9500 . ?
C5E C6E 1.371(7) . ?
C5E H5E 0.9500 . ?
C5F C6F 1.372(7) . ?
C5F H5F 0.9500 . ?
C6A C7A 1.384(6) . ?
C6A H6A 0.9500 . ?
C6B C7B 1.423(8) . ?
C6B H6B 0.9500 . ?
C6C C7C 1.395(6) . ?
C6C H6C 0.9500 . ?
C6D C7D 1.392(7) . ?
C6D H6D 0.9500 . ?
C6E C71E 1.392(6) . ?
C6E H6E 0.9500 . ?
C6F C7F 1.388(7) . ?
C6F H6F 0.9500 . ?
C7A C8A 1.391(6) . ?
C7B C8B 1.366(8) . ?
C7C C8C 1.406(7) . ?
C7D C8D 1.390(7) . ?
C7F C8F 1.415(7) . ?
C8A C9A 1.375(7) . ?
C8A H8A 0.9500 . ?
C8B C9B 1.395(8) . ?
C8B H8B 0.9500 . ?
C8C C9C 1.367(7) . ?
C8C H8C 0.9500 . ?
C8D C9D 1.365(7) . ?
C8D H8D 0.9500 . ?
C8E C71E 1.389(7) . ?
C8E C9E 1.387(7) . ?
C8E H8E 0.9500 . ?
C8F C9F 1.372(8) . ?
C8F H8F 0.9500 . ?
C9A H9A 0.9500 . ?
C9B H9B 0.9500 . ?
C9C H9C 0.9500 . ?
C9D H9D 0.9500 . ?
C9E H9E 0.9500 . ?
C9F H9F 0.9500 . ?
C11A C12A 1.384(7) . ?
C11A C16A 1.391(7) . ?
C11B C16B 1.398(7) . ?
C11B C12B 1.404(7) . ?
C11C C16C 1.395(6) . ?
C11C C12C 1.399(6) . ?
C11D C16D 1.389(7) . ?
C11D C12D 1.399(6) . ?
C11E C16E 1.380(7) . ?
C11E C12E 1.387(6) . ?
C11F C12F 1.394(8) . ?
C11F C16F 1.410(7) . ?
C12A C13A 1.398(7) . ?
C12A H12A 0.9500 . ?
C12B C13B 1.378(8) . ?
C12B H12B 0.9500 . ?
C12C C13C 1.363(7) . ?
C12C H12C 0.9500 . ?
C12D C13D 1.385(7) . ?
C12D H12D 0.9500 . ?
C12E C13E 1.386(7) . ?
C12E H12E 0.9500 . ?
C12F C13F 1.387(8) . ?
C12F H12F 0.9500 . ?
C13A C14A 1.376(8) . ?
C13B C14B 1.372(9) . ?
C13C C14C 1.371(7) . ?
C13D C14D 1.374(8) . ?
C13D H13D 0.9500 . ?
C13E C14E 1.371(8) . ?
C13E H13E 0.9500 . ?
C13F C14F 1.383(9) . ?
C13F H13F 0.9500 . ?
C14A C15A 1.367(9) . ?
C14A H14A 0.9500 . ?
C14B C15B 1.382(9) . ?
C14B H14B 0.9500 . ?
C14C C15C 1.383(7) . ?
C14C H14C 0.9500 . ?
C14D C15D 1.362(8) . ?
C14D H14D 0.9500 . ?
C14E C15E 1.369(7) . ?
C14E H14E 0.9500 . ?
C14F C15F 1.386(10) . ?
C14F H14F 0.9500 . ?
C15A C16A 1.391(8) . ?
C15A H15A 0.9500 . ?
C15B C16B 1.390(8) . ?
C15B H15B 0.9500 . ?
C15C C16C 1.367(7) . ?
C15C H15C 0.9500 . ?
C15D C16D 1.379(7) . ?
C15E C16E 1.395(6) . ?
C15F C16F 1.374(9) . ?
C16A H16A 0.9500 . ?
C16B H16B 0.9500 . ?
C16C H16C 0.9500 . ?
C16D H16D 0.9500 . ?
C16E H16E 0.9500 . ?
C16F H16F 0.9500 . ?
C4P H4PA 0.9800 . ?
C4P H4PB 0.9800 . ?
C4P H4PC 0.9800 . ?
C4PX H4P1 0.9800 . ?
C4PX H4P2 0.9800 . ?
C4PX H4P3 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
O1X As1 O2X 113.6(7) . . ?
O2 As1 O3 109.51(18) . . ?
O2 As1 O1 109.4(2) . . ?
O3 As1 O1 109.4(2) . . ?
O2 As1 O4 109.66(17) . . ?
O3 As1 O4 111.16(19) . . ?
O1 As1 O4 107.70(18) . . ?
O1X As1 O3X 113.2(9) . . ?
O2X As1 O3X 110.2(8) . . ?
O1X As1 O4X 109.5(7) . . ?
O2X As1 O4X 104.5(10) . . ?
O3X As1 O4X 105.1(7) . . ?
C1A N1 C1C 111.8(6) . . ?
C1A N1 C1B 111.1(6) . . ?
C1C N1 C1B 111.4(6) . . ?
C3A N1A C2A 123.7(5) . . ?
C3A N1A H1A 118.2 . . ?
C2A N1A H1A 118.2 . . ?
C3B N1B C2B 114.8(7) . . ?
C3B N1B H1B 122.6 . . ?
C2B N1B H1B 122.6 . . ?
C3C N1C C2C 123.4(6) . . ?
C3C N1C H1C 118.3 . . ?
C2C N1C H1C 118.3 . . ?
C3D N1D C2D 122.0(5) . . ?
C3D N1D H1D 119.0 . . ?
C2D N1D H1D 119.0 . . ?
C3E N1E C2E 122.2(6) . . ?
C3E N1E H1E 118.9 . . ?
C2E N1E H1E 118.9 . . ?
C3F N1F C2F 122.2(5) . . ?
C3F N1F H1F 118.9 . . ?
C2F N1F H1F 118.9 . . ?
N1 C1A C2A 114.3(6) . . ?
N1 C1A H1AA 108.7 . . ?
C2A C1A H1AA 108.7 . . ?
N1 C1A H1AB 108.7 . . ?
C2A C1A H1AB 108.7 . . ?
H1AA C1A H1AB 107.6 . . ?
N1 C1B C2B 111.9(7) . . ?
N1 C1B H1BA 109.2 . . ?
C2B C1B H1BA 109.2 . . ?
N1 C1B H1BB 109.2 . . ?
C2B C1B H1BB 109.2 . . ?
H1BA C1B H1BB 107.9 . . ?
N1 C1C C2C 115.3(6) . . ?
N1 C1C H1CA 108.5 . . ?
C2C C1C H1CA 108.5 . . ?
N1 C1C H1CB 108.5 . . ?
C2C C1C H1CB 108.5 . . ?
H1CA C1C H1CB 107.5 . . ?
N2 C1D C2D 115.2(4) . . ?
N2 C1D H1DA 108.5 . . ?
C2D C1D H1DA 108.5 . . ?
N2 C1D H1DB 108.5 . . ?
C2D C1D H1DB 108.5 . . ?
H1DA C1D H1DB 107.5 . . ?
N2 C1E C2E 113.1(5) . . ?
N2 C1E H1EA 109.0 . . ?
C2E C1E H1EA 109.0 . . ?
N2 C1E H1EB 109.0 . . ?
C2E C1E H1EB 109.0 . . ?
H1EA C1E H1EB 107.8 . . ?
N2 C1F C2F 110.8(4) . . ?
N2 C1F H1FA 109.5 . . ?
C2F C1F H1FA 109.5 . . ?
N2 C1F H1FB 109.5 . . ?
C2F C1F H1FB 109.5 . . ?
H1FA C1F H1FB 108.1 . . ?
C2G C1G N3 115.6(5) . . ?
C2G C1G H1GA 108.4 . . ?
N3 C1G H1GA 108.4 . . ?
C2G C1G H1GB 108.4 . . ?
N3 C1G H1GB 108.4 . . ?
H1GA C1G H1GB 107.5 . . ?
N3 C1H C2H 114.8(4) . . ?
N3 C1H H1HA 108.6 . . ?
C2H C1H H1HA 108.6 . . ?
N3 C1H H1HB 108.6 . . ?
C2H C1H H1HB 108.6 . . ?
H1HA C1H H1HB 107.6 . . ?
C2I C1I N3 115.2(5) . . ?
C2I C1I H1IA 108.5 . . ?
N3 C1I H1IA 108.5 . . ?
C2I C1I H1IB 108.5 . . ?
N3 C1I H1IB 108.5 . . ?
H1IA C1I H1IB 107.5 . . ?
C2J C1J N3 115.4(4) . . ?
C2J C1J H1JA 108.4 . . ?
N3 C1J H1JA 108.4 . . ?
C2J C1J H1JB 108.4 . . ?
N3 C1J H1JB 108.4 . . ?
H1JA C1J H1JB 107.5 . . ?
C2K C1K N4 115.6(5) . . ?
C2K C1K H1KA 108.4 . . ?
N4 C1K H1KA 108.4 . . ?
C2K C1K H1KB 108.4 . . ?
N4 C1K H1KB 108.4 . . ?
H1KA C1K H1KB 107.4 . . ?
C2L C1L N4 117.1(6) . . ?
C2L C1L H1LA 108.0 . . ?
N4 C1L H1LA 108.0 . . ?
C2L C1L H1LB 108.0 . . ?
N4 C1L H1LB 108.0 . . ?
H1LA C1L H1LB 107.3 . . ?
N4 C1M C2M 113.9(6) . . ?
N4 C1M H1MA 108.8 . . ?
C2M C1M H1MA 108.8 . . ?
N4 C1M H1MB 108.8 . . ?
C2M C1M H1MB 108.8 . . ?
H1MA C1M H1MB 107.7 . . ?
C2N C1N N4 117.4(5) . . ?
C2N C1N H1NA 108.0 . . ?
N4 C1N H1NA 108.0 . . ?
C2N C1N H1NB 108.0 . . ?
N4 C1N H1NB 108.0 . . ?
H1NA C1N H1NB 107.2 . . ?
C2O C1O N5 116.6(6) . . ?
C2O C1O H1OA 108.1 . . ?
N5 C1O H1OA 108.1 . . ?
C2O C1O H1OB 108.1 . . ?
N5 C1O H1OB 108.1 . . ?
H1OA C1O H1OB 107.3 . . ?
C2P C1P N5 119.7(7) . . ?
C2P C1P H1PA 107.4 . . ?
N5 C1P H1PA 107.4 . . ?
C2P C1P H1PB 107.4 . . ?
N5 C1P H1PB 107.4 . . ?
H1PA C1P H1PB 106.9 . . ?
C2Q C1Q N5 119.6(6) . . ?
C2Q C1Q H1QA 107.4 . . ?
N5 C1Q H1QA 107.4 . . ?
C2Q C1Q H1QB 107.4 . . ?
N5 C1Q H1QB 107.4 . . ?
H1QA C1Q H1QB 106.9 . . ?
C2R C1R N5 117.0(5) . . ?
C2R C1R H1RA 108.1 . . ?
N5 C1R H1RA 108.1 . . ?
C2R C1R H1RB 108.1 . . ?
N5 C1R H1RB 108.1 . . ?
H1RA C1R H1RB 107.3 . . ?
C1F N2 C1E 110.8(5) . . ?
C1F N2 C1D 113.0(4) . . ?
C1E N2 C1D 111.1(4) . . ?
C10A N2A C7A 128.6(4) . . ?
C10A N2A H2A 115.7 . . ?
C7A N2A H2A 115.7 . . ?
C10B N2B C7B 128.4(4) . . ?
C10B N2B H2B 115.8 . . ?
C7B N2B H2B 115.8 . . ?
C10C N2C C7C 126.0(4) . . ?
C10C N2C H2C 117.0 . . ?
C7C N2C H2C 117.0 . . ?
C10D N2D C7D 128.7(4) . . ?
C10D N2D H2D 115.7 . . ?
C7D N2D H2D 115.7 . . ?
C10E N2E C71E 129.0(4) . . ?
C10E N2E H2E 115.5 . . ?
C71E N2E H2E 115.5 . . ?
C10F N2F C7F 128.9(4) . . ?
C10F N2F H2F 115.5 . . ?
C7F N2F H2F 115.5 . . ?
N1A C2A C1A 110.9(6) . . ?
N1A C2A H2AA 109.5 . . ?
C1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 108.1 . . ?
C1B C2B N1B 114.4(5) . . ?
C1B C2B H2BA 108.7 . . ?
N1B C2B H2BA 108.7 . . ?
C1B C2B H2BB 108.7 . . ?
N1B C2B H2BB 108.6 . . ?
H2BA C2B H2BB 107.6 . . ?
N1C C2C C1C 112.0(5) . . ?
N1C C2C H2CA 109.2 . . ?
C1C C2C H2CA 109.2 . . ?
N1C C2C H2CB 109.2 . . ?
C1C C2C H2CB 109.2 . . ?
H2CA C2C H2CB 107.9 . . ?
N1D C2D C1D 113.2(5) . . ?
N1D C2D H2DA 108.9 . . ?
C1D C2D H2DA 108.9 . . ?
N1D C2D H2DB 108.9 . . ?
C1D C2D H2DB 108.9 . . ?
H2DA C2D H2DB 107.8 . . ?
N1E C2E C1E 109.5(5) . . ?
N1E C2E H2EA 109.8 . . ?
C1E C2E H2EA 109.8 . . ?
N1E C2E H2EB 109.8 . . ?
C1E C2E H2EB 109.8 . . ?
H2EA C2E H2EB 108.2 . . ?
N1F C2F C1F 111.2(5) . . ?
N1F C2F H2FA 109.4 . . ?
C1F C2F H2FA 109.4 . . ?
N1F C2F H2FB 109.4 . . ?
C1F C2F H2FB 109.4 . . ?
H2FA C2F H2FB 108.0 . . ?
C3G C2G C1G 115.1(7) . . ?
C3G C2G H2GA 108.5 . . ?
C1G C2G H2GA 108.5 . . ?
C3G C2G H2GB 108.5 . . ?
C1G C2G H2GB 108.5 . . ?
H2GA C2G H2GB 107.5 . . ?
C1H C2H C3H 111.6(5) . . ?
C1H C2H H2HA 109.3 . . ?
C3H C2H H2HA 109.3 . . ?
C1H C2H H2HB 109.3 . . ?
C3H C2H H2HB 109.3 . . ?
H2HA C2H H2HB 108.0 . . ?
C1I C2I C3I 110.6(5) . . ?
C1I C2I H2IA 109.5 . . ?
C3I C2I H2IA 109.5 . . ?
C1I C2I H2IB 109.5 . . ?
C3I C2I H2IB 109.5 . . ?
H2IA C2I H2IB 108.1 . . ?
C1J C2J C3J 110.4(5) . . ?
C1J C2J H2JA 109.6 . . ?
C3J C2J H2JA 109.6 . . ?
C1J C2J H2JB 109.6 . . ?
C3J C2J H2JB 109.6 . . ?
H2JA C2J H2JB 108.1 . . ?
C1K C2K C3K 108.5(5) . . ?
C1K C2K H2KA 110.0 . . ?
C3K C2K H2KA 110.0 . . ?
C1K C2K H2KB 110.0 . . ?
C3K C2K H2KB 110.0 . . ?
H2KA C2K H2KB 108.4 . . ?
C3L C2L C1L 110.2(8) . . ?
C3L C2L H2LA 109.6 . . ?
C1L C2L H2LA 109.6 . . ?
C3L C2L H2LB 109.6 . . ?
C1L C2L H2LB 109.6 . . ?
H2LA C2L H2LB 108.1 . . ?
C3M C2M C1M 108.9(10) . . ?
C3M C2M H2MA 109.9 . . ?
C1M C2M H2MA 109.9 . . ?
C3M C2M H2MB 109.9 . . ?
C1M C2M H2MB 109.9 . . ?
H2MA C2M H2MB 108.3 . . ?
C1N C2N C3N 110.2(6) . . ?
C1N C2N H2NA 109.6 . . ?
C3N C2N H2NA 109.6 . . ?
C1N C2N H2NB 109.6 . . ?
C3N C2N H2NB 109.6 . . ?
H2NA C2N H2NB 108.1 . . ?
C1O C2O C3O 109.2(7) . . ?
C1O C2O H2OA 109.8 . . ?
C3O C2O H2OA 109.8 . . ?
C1O C2O H2OB 109.8 . . ?
C3O C2O H2OB 109.8 . . ?
H2OA C2O H2OB 108.3 . . ?
C1P C2P C3P 113.0(9) . . ?
C1P C2P H2PA 109.0 . . ?
C3P C2P H2PA 109.0 . . ?
C1P C2P H2PB 109.0 . . ?
C3P C2P H2PB 109.0 . . ?
H2PA C2P H2PB 107.8 . . ?
C3Q C2Q C1Q 113.0(8) . . ?
C3Q C2Q H2QA 109.0 . . ?
C1Q C2Q H2QA 109.0 . . ?
C3Q C2Q H2QB 109.0 . . ?
C1Q C2Q H2QB 109.0 . . ?
H2QA C2Q H2QB 107.8 . . ?
C3R C2R C1R 109.9(6) . . ?
C3R C2R H2RA 109.7 . . ?
C1R C2R H2RA 109.7 . . ?
C3R C2R H2RB 109.7 . . ?
C1R C2R H2RB 109.7 . . ?
H2RA C2R H2RB 108.2 . . ?
C1H N3 C1G 111.1(5) . . ?
C1H N3 C1I 110.8(4) . . ?
C1G N3 C1I 108.1(4) . . ?
C1H N3 C1J 106.3(4) . . ?
C1G N3 C1J 109.9(4) . . ?
C1I N3 C1J 110.6(5) . . ?
C10A N3A C11A 127.8(4) . . ?
C10A N3A H3A 116.1 . . ?
C11A N3A H3A 116.1 . . ?
C10B N3B C11B 125.4(4) . . ?
C10B N3B H3B 117.3 . . ?
C11B N3B H3B 117.3 . . ?
C10C N3C C11C 127.6(4) . . ?
C10C N3C H3C 116.2 . . ?
C11C N3C H3C 116.2 . . ?
C11D N3D C10D 127.7(4) . . ?
C11D N3D H3D 116.2 . . ?
C10D N3D H3D 116.2 . . ?
C10E N3E C11E 128.9(4) . . ?
C10E N3E H3E 115.5 . . ?
C11E N3E H3E 115.5 . . ?
C10F N3F C11F 128.6(4) . . ?
C10F N3F H3F 115.7 . . ?
C11F N3F H3F 115.7 . . ?
O1A C3A N1A 120.5(5) . . ?
O1A C3A C4A 121.1(5) . . ?
N1A C3A C4A 118.3(5) . . ?
N1B C3B O1B 125.1(8) . . ?
N1B C3B C4B 111.3(8) . . ?
O1B C3B C4B 123.1(9) . . ?
O1C C3C N1C 122.5(6) . . ?
O1C C3C C4C 119.0(6) . . ?
N1C C3C C4C 118.5(5) . . ?
O1D C3D N1D 122.8(5) . . ?
O1D C3D C4D 121.1(5) . . ?
N1D C3D C4D 116.1(5) . . ?
O1E C3E N1E 122.7(5) . . ?
O1E C3E C4E 120.0(6) . . ?
N1E C3E C4E 117.3(5) . . ?
O1F C3F N1F 121.4(6) . . ?
O1F C3F C4F 120.5(6) . . ?
N1F C3F C4F 117.9(4) . . ?
C2G C3G C4G 115.6(8) . . ?
C2G C3G H3GA 108.4 . . ?
C4G C3G H3GA 108.4 . . ?
C2G C3G H3GB 108.4 . . ?
C4G C3G H3GB 108.4 . . ?
H3GA C3G H3GB 107.4 . . ?
C4H C3H C2H 116.4(7) . . ?
C4H C3H H3HA 108.2 . . ?
C2H C3H H3HA 108.2 . . ?
C4H C3H H3HB 108.2 . . ?
C2H C3H H3HB 108.2 . . ?
H3HA C3H H3HB 107.4 . . ?
C4I C3I C2I 111.3(6) . . ?
C4I C3I H3IA 109.4 . . ?
C2I C3I H3IA 109.4 . . ?
C4I C3I H3IB 109.4 . . ?
C2I C3I H3IB 109.4 . . ?
H3IA C3I H3IB 108.0 . . ?
C2J C3J C4J 111.9(6) . . ?
C2J C3J H3JA 109.2 . . ?
C4J C3J H3JA 109.2 . . ?
C2J C3J H3JB 109.2 . . ?
C4J C3J H3JB 109.2 . . ?
H3JA C3J H3JB 107.9 . . ?
C4K C3K C2K 111.0(6) . . ?
C4K C3K H3KA 109.4 . . ?
C2K C3K H3KA 109.4 . . ?
C4K C3K H3KB 109.4 . . ?
C2K C3K H3KB 109.4 . . ?
H3KA C3K H3KB 108.0 . . ?
C4L C3L C2L 117.7(11) . . ?
C4L C3L H3LA 107.9 . . ?
C2L C3L H3LA 107.9 . . ?
C4L C3L H3LB 107.9 . . ?
C2L C3L H3LB 107.9 . . ?
H3LA C3L H3LB 107.2 . . ?
C4M C3M C2M 119.4(11) . . ?
C4M C3M H3M1 107.5 . . ?
C2M C3M H3M1 107.5 . . ?
C4M C3M H3M2 107.5 . . ?
C2M C3M H3M2 107.5 . . ?
H3M1 C3M H3M2 107.0 . . ?
C4N C3N C2N 115.0(7) . . ?
C4N C3N H3NA 108.5 . . ?
C2N C3N H3NA 108.5 . . ?
C4N C3N H3NB 108.5 . . ?
C2N C3N H3NB 108.5 . . ?
H3NA C3N H3NB 107.5 . . ?
C4O C3O C2O 113.9(8) . . ?
C4O C3O H3OA 108.8 . . ?
C2O C3O H3OA 108.8 . . ?
C4O C3O H3OB 108.8 . . ?
C2O C3O H3OB 108.8 . . ?
H3OA C3O H3OB 107.7 . . ?
C4P C3P C2P 121.6(13) . . ?
C4PX C3P C2P 125.4(14) . . ?
C4P C3P H3P1 106.9 . . ?
C2P C3P H3P1 106.9 . . ?
C4P C3P H3P2 106.9 . . ?
C2P C3P H3P2 106.9 . . ?
H3P1 C3P H3P2 106.7 . . ?
C2Q C3Q C4Q 119.9(8) . . ?
C2Q C3Q H3QA 107.4 . . ?
C4Q C3Q H3QA 107.4 . . ?
C2Q C3Q H3QB 107.4 . . ?
C4Q C3Q H3QB 107.4 . . ?
H3QA C3Q H3QB 106.9 . . ?
C2R C3R C4R 114.7(7) . . ?
C2R C3R H3RA 108.6 . . ?
C4R C3R H3RA 108.6 . . ?
C2R C3R H3RB 108.6 . . ?
C4R C3R H3RB 108.6 . . ?
H3RA C3R H3RB 107.6 . . ?
C1L N4 C1K 110.4(5) . . ?
C1L N4 C1N 106.3(5) . . ?
C1K N4 C1N 111.5(6) . . ?
C1L N4 C1M 110.9(6) . . ?
C1K N4 C1M 106.0(5) . . ?
C1N N4 C1M 111.8(5) . . ?
O3A N4A O4A 122.3(6) . . ?
O3A N4A C13A 119.5(5) . . ?
O4A N4A C13A 118.1(6) . . ?
O3B N4B O4B 124.2(7) . . ?
O3B N4B C13B 119.9(7) . . ?
O4B N4B C13B 115.8(8) . . ?
O3C N4C O4C 122.8(4) . . ?
O3C N4C C13C 118.6(4) . . ?
O4C N4C C13C 118.5(4) . . ?
O3D N4D O4D 123.4(5) . . ?
O3D N4D C15D 117.8(5) . . ?
O4D N4D C15D 118.7(5) . . ?
O4E N4E O3E 123.4(5) . . ?
O4E N4E C15E 118.5(5) . . ?
O3E N4E C15E 118.2(4) . . ?
O3F N4F O4F 121.0(8) . . ?
O3F N4F C15F 119.0(7) . . ?
O4F N4F C15F 119.9(9) . . ?
C5A C4A C9A 118.8(4) . . ?
C5A C4A C3A 123.1(4) . . ?
C9A C4A C3A 118.1(4) . . ?
C5B C4B C9B 115.8(6) . . ?
C5B C4B C3B 112.1(9) . . ?
C9B C4B C3B 132.1(10) . . ?
C9C C4C C5C 118.4(4) . . ?
C9C C4C C3C 117.7(5) . . ?
C5C C4C C3C 123.9(4) . . ?
C5D C4D C9D 118.1(4) . . ?
C5D C4D C3D 123.6(5) . . ?
C9D C4D C3D 118.4(5) . . ?
C5E C4E C9E 118.2(4) . . ?
C5E C4E C3E 116.8(5) . . ?
C9E C4E C3E 125.1(5) . . ?
C9F C4F C5F 116.9(5) . . ?
C9F C4F C3F 120.7(5) . . ?
C5F C4F C3F 122.3(5) . . ?
C3G C4G H4GA 109.5 . . ?
C3G C4G H4GB 109.5 . . ?
H4GA C4G H4GB 109.5 . . ?
C3G C4G H4GC 109.5 . . ?
H4GA C4G H4GC 109.5 . . ?
H4GB C4G H4GC 109.5 . . ?
C3H C4H H4HA 109.5 . . ?
C3H C4H H4HB 109.5 . . ?
H4HA C4H H4HB 109.5 . . ?
C3H C4H H4HC 109.5 . . ?
H4HA C4H H4HC 109.5 . . ?
H4HB C4H H4HC 109.5 . . ?
C3I C4I H4IA 109.5 . . ?
C3I C4I H4IB 109.5 . . ?
H4IA C4I H4IB 109.5 . . ?
C3I C4I H4IC 109.5 . . ?
H4IA C4I H4IC 109.5 . . ?
H4IB C4I H4IC 109.5 . . ?
C3J C4J H4JA 109.5 . . ?
C3J C4J H4JB 109.5 . . ?
H4JA C4J H4JB 109.5 . . ?
C3J C4J H4JC 109.5 . . ?
H4JA C4J H4JC 109.5 . . ?
H4JB C4J H4JC 109.5 . . ?
C3K C4K H4KA 109.5 . . ?
C3K C4K H4KB 109.5 . . ?
H4KA C4K H4KB 109.5 . . ?
C3K C4K H4KC 109.5 . . ?
H4KA C4K H4KC 109.5 . . ?
H4KB C4K H4KC 109.5 . . ?
C3L C4L H4L1 109.5 . . ?
C3L C4L H4L2 109.5 . . ?
H4L1 C4L H4L2 109.5 . . ?
C3L C4L H4L3 109.5 . . ?
H4L1 C4L H4L3 109.5 . . ?
H4L2 C4L H4L3 109.5 . . ?
C3M C4M H4M1 109.5 . . ?
C3M C4M H4M2 109.5 . . ?
H4M1 C4M H4M2 109.5 . . ?
C3M C4M H4M3 109.5 . . ?
H4M1 C4M H4M3 109.5 . . ?
H4M2 C4M H4M3 109.5 . . ?
C3N C4N H4NA 109.5 . . ?
C3N C4N H4NB 109.5 . . ?
H4NA C4N H4NB 109.5 . . ?
C3N C4N H4NC 109.5 . . ?
H4NA C4N H4NC 109.5 . . ?
H4NB C4N H4NC 109.5 . . ?
C3O C4O H4OA 109.5 . . ?
C3O C4O H4OB 109.5 . . ?
H4OA C4O H4OB 109.5 . . ?
C3O C4O H4OC 109.5 . . ?
H4OA C4O H4OC 109.5 . . ?
H4OB C4O H4OC 109.5 . . ?
C3Q C4Q H4QA 109.5 . . ?
C3Q C4Q H4QB 109.5 . . ?
H4QA C4Q H4QB 109.5 . . ?
C3Q C4Q H4QC 109.5 . . ?
H4QA C4Q H4QC 109.5 . . ?
H4QB C4Q H4QC 109.5 . . ?
C3R C4R H4RA 109.5 . . ?
C3R C4R H4RB 109.5 . . ?
H4RA C4R H4RB 109.5 . . ?
C3R C4R H4RC 109.5 . . ?
H4RA C4R H4RC 109.5 . . ?
H4RB C4R H4RC 109.5 . . ?
C1O N5 C1P 111.0(5) . . ?
C1O N5 C1Q 107.8(5) . . ?
C1P N5 C1Q 113.4(6) . . ?
C1O N5 C1R 112.2(5) . . ?
C1P N5 C1R 103.3(5) . . ?
C1Q N5 C1R 109.2(5) . . ?
C4A C5A C6A 121.1(4) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 . . ?
C4B C5B C6B 125.6(8) . . ?
C4B C5B H5B 117.2 . . ?
C6B C5B H5B 117.2 . . ?
C6C C5C C4C 121.5(4) . . ?
C6C C5C H5C 119.2 . . ?
C4C C5C H5C 119.2 . . ?
C4D C5D C6D 122.8(5) . . ?
C4D C5D H5D 118.6 . . ?
C6D C5D H5D 118.6 . . ?
C6E C5E C4E 120.7(5) . . ?
C6E C5E H5E 119.6 . . ?
C4E C5E H5E 119.6 . . ?
C6F C5F C4F 120.8(5) . . ?
C6F C5F H5F 119.6 . . ?
C4F C5F H5F 119.6 . . ?
C7A C6A C5A 119.7(4) . . ?
C7A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
C5B C6B C7B 117.6(8) . . ?
C5B C6B H6B 121.2 . . ?
C7B C6B H6B 121.2 . . ?
C5C C6C C7C 119.7(4) . . ?
C5C C6C H6C 120.1 . . ?
C7C C6C H6C 120.1 . . ?
C7D C6D C5D 118.5(5) . . ?
C7D C6D H6D 120.8 . . ?
C5D C6D H6D 120.8 . . ?
C5E C6E C71E 121.2(5) . . ?
C5E C6E H6E 119.4 . . ?
C71E C6E H6E 119.4 . . ?
C5F C6F C7F 121.9(4) . . ?
C5F C6F H6F 119.0 . . ?
C7F C6F H6F 119.0 . . ?
C6A C7A N2A 125.1(4) . . ?
C6A C7A C8A 119.0(4) . . ?
N2A C7A C8A 115.9(4) . . ?
C8B C7B N2B 117.2(5) . . ?
C8B C7B C6B 119.3(5) . . ?
N2B C7B C6B 123.5(6) . . ?
C6C C7C N2C 124.0(4) . . ?
C6C C7C C8C 118.5(4) . . ?
N2C C7C C8C 117.3(4) . . ?
C6D C7D C8D 118.8(4) . . ?
C6D C7D N2D 123.7(5) . . ?
C8D C7D N2D 117.3(4) . . ?
N2F C7F C6F 117.0(4) . . ?
N2F C7F C8F 125.3(5) . . ?
C6F C7F C8F 117.7(5) . . ?
C9A C8A C7A 120.6(5) . . ?
C9A C8A H8A 119.7 . . ?
C7A C8A H8A 119.7 . . ?
C7B C8B C9B 120.2(7) . . ?
C7B C8B H8B 119.9 . . ?
C9B C8B H8B 119.9 . . ?
C9C C8C C7C 120.5(5) . . ?
C9C C8C H8C 119.8 . . ?
C7C C8C H8C 119.8 . . ?
C9D C8D C7D 121.7(5) . . ?
C9D C8D H8D 119.2 . . ?
C7D C8D H8D 119.2 . . ?
C71E C8E C9E 120.0(5) . . ?
C71E C8E H8E 120.0 . . ?
C9E C8E H8E 120.0 . . ?
C9F C8F C7F 119.1(5) . . ?
C9F C8F H8F 120.5 . . ?
C7F C8F H8F 120.5 . . ?
C8A C9A C4A 120.7(5) . . ?
C8A C9A H9A 119.6 . . ?
C4A C9A H9A 119.6 . . ?
C8B C9B C4B 121.4(8) . . ?
C8B C9B H9B 119.3 . . ?
C4B C9B H9B 119.3 . . ?
C8C C9C C4C 121.4(5) . . ?
C8C C9C H9C 119.3 . . ?
C4C C9C H9C 119.3 . . ?
C8D C9D C4D 120.1(5) . . ?
C8D C9D H9D 119.9 . . ?
C4D C9D H9D 119.9 . . ?
C8E C9E C4E 121.1(5) . . ?
C8E C9E H9E 119.5 . . ?
C4E C9E H9E 119.5 . . ?
C8F C9F C4F 123.6(5) . . ?
C8F C9F H9F 118.2 . . ?
C4F C9F H9F 118.2 . . ?
O2A C10A N3A 125.3(4) . . ?
O2A C10A N2A 124.0(4) . . ?
N3A C10A N2A 110.7(4) . . ?
O2B C10B N3B 124.2(5) . . ?
O2B C10B N2B 123.4(5) . . ?
N3B C10B N2B 112.4(4) . . ?
O2C C10C N2C 123.9(4) . . ?
O2C C10C N3C 123.4(4) . . ?
N2C C10C N3C 112.6(4) . . ?
O2D C10D N2D 125.2(4) . . ?
O2D C10D N3D 124.1(4) . . ?
N2D C10D N3D 110.6(4) . . ?
O2E C10E N3E 124.0(4) . . ?
O2E C10E N2E 124.9(4) . . ?
N3E C10E N2E 111.1(4) . . ?
O2F C10F N2F 124.8(5) . . ?
O2F C10F N3F 124.7(5) . . ?
N2F C10F N3F 110.4(4) . . ?
C12A C11A C16A 119.5(4) . . ?
C12A C11A N3A 124.7(4) . . ?
C16A C11A N3A 115.7(4) . . ?
N3B C11B C16B 116.6(4) . . ?
N3B C11B C12B 124.9(5) . . ?
C16B C11B C12B 118.4(5) . . ?
C16C C11C N3C 117.7(4) . . ?
C16C C11C C12C 118.1(4) . . ?
N3C C11C C12C 124.2(4) . . ?
N3D C11D C16D 125.3(4) . . ?
N3D C11D C12D 116.8(4) . . ?
C16D C11D C12D 117.8(4) . . ?
C16E C11E C12E 119.0(4) . . ?
C16E C11E N3E 124.4(4) . . ?
C12E C11E N3E 116.6(4) . . ?
N3F C11F C12F 116.9(4) . . ?
N3F C11F C16F 123.8(5) . . ?
C12F C11F C16F 119.2(5) . . ?
C11A C12A C13A 117.7(5) . . ?
C11A C12A H12A 121.1 . . ?
C13A C12A H12A 121.1 . . ?
C13B C12B C11B 118.1(6) . . ?
C13B C12B H12B 121.0 . . ?
C11B C12B H12B 121.0 . . ?
C13C C12C C11C 118.4(4) . . ?
C13C C12C H12C 120.8 . . ?
C11C C12C H12C 120.8 . . ?
C13D C12D C11D 122.1(5) . . ?
C13D C12D H12D 119.0 . . ?
C11D C12D H12D 119.0 . . ?
C13E C12E C11E 122.2(5) . . ?
C13E C12E H12E 118.9 . . ?
C11E C12E H12E 118.9 . . ?
C11F C12F C13F 121.4(6) . . ?
C11F C12F H12F 119.3 . . ?
C13F C12F H12F 119.3 . . ?
C14A C13A C12A 123.2(5) . . ?
C14A C13A N4A 118.8(5) . . ?
C12A C13A N4A 117.9(5) . . ?
C14B C13B C12B 124.4(6) . . ?
C14B C13B N4B 119.4(6) . . ?
C12B C13B N4B 116.2(7) . . ?
C12C C13C C14C 124.4(4) . . ?
C12C C13C N4C 117.7(4) . . ?
C14C C13C N4C 118.0(4) . . ?
C12D C13D C14D 119.5(5) . . ?
C12D C13D H13D 120.3 . . ?
C14D C13D H13D 120.3 . . ?
C14E C13E C12E 119.4(5) . . ?
C14E C13E H13E 120.3 . . ?
C12E C13E H13E 120.3 . . ?
C14F C13F C12F 119.7(7) . . ?
C14F C13F H13F 120.1 . . ?
C12F C13F H13F 120.1 . . ?
C15A C14A C13A 118.2(5) . . ?
C15A C14A H14A 120.9 . . ?
C13A C14A H14A 120.9 . . ?
C13B C14B C15B 117.3(5) . . ?
C13B C14B H14B 121.4 . . ?
C15B C14B H14B 121.4 . . ?
C13C C14C C15C 116.9(4) . . ?
C13C C14C H14C 121.5 . . ?
C15C C14C H14C 121.5 . . ?
C15D C14D C13D 118.2(5) . . ?
C15D C14D H14D 120.9 . . ?
C13D C14D H14D 120.9 . . ?
C15E C14E C13E 118.0(5) . . ?
C15E C14E H14E 121.0 . . ?
C13E C14E H14E 121.0 . . ?
C13F C14F C15F 118.2(6) . . ?
C13F C14F H14F 120.9 . . ?
C15F C14F H14F 120.9 . . ?
C14A C15A C16A 120.4(5) . . ?
C14A C15A H15A 119.8 . . ?
C16A C15A H15A 119.8 . . ?
C14B C15B C16B 120.6(6) . . ?
C14B C15B H15B 119.7 . . ?
C16B C15B H15B 119.7 . . ?
C16C C15C C14C 120.7(4) . . ?
C16C C15C H15C 119.6 . . ?
C14C C15C H15C 119.6 . . ?
C14D C15D C16D 124.0(5) . . ?
C14D C15D N4D 118.5(5) . . ?
C16D C15D N4D 117.4(5) . . ?
C14E C15E C16E 124.1(5) . . ?
C14E C15E N4E 118.1(5) . . ?
C16E C15E N4E 117.9(5) . . ?
C16F C15F C14F 123.8(6) . . ?
C16F C15F N4F 118.1(7) . . ?
C14F C15F N4F 118.0(6) . . ?
C11A C16A C15A 120.9(5) . . ?
C11A C16A H16A 119.6 . . ?
C15A C16A H16A 119.6 . . ?
C15B C16B C11B 121.2(5) . . ?
C15B C16B H16B 119.4 . . ?
C11B C16B H16B 119.4 . . ?
C15C C16C C11C 121.6(4) . . ?
C15C C16C H16C 119.2 . . ?
C11C C16C H16C 119.2 . . ?
C15D C16D C11D 118.4(5) . . ?
C15D C16D H16D 120.8 . . ?
C11D C16D H16D 120.8 . . ?
C11E C16E C15E 117.4(4) . . ?
C11E C16E H16E 121.3 . . ?
C15E C16E H16E 121.3 . . ?
C15F C16F C11F 117.6(6) . . ?
C15F C16F H16F 121.2 . . ?
C11F C16F H16F 121.2 . . ?
C8E C71E C6E 118.8(4) . . ?
C8E C71E N2E 125.1(4) . . ?
C6E C71E N2E 116.1(4) . . ?
C3P C4P H4PA 109.5 . . ?
C3P C4P H4PB 109.5 . . ?
H4PA C4P H4PB 109.5 . . ?
C3P C4P H4PC 109.5 . . ?
H4PA C4P H4PC 109.5 . . ?
H4PB C4P H4PC 109.5 . . ?
C3P C4PX H4P1 109.5 . . ?
C3P C4PX H4P2 109.5 . . ?
H4P1 C4PX H4P2 109.5 . . ?
C3P C4PX H4P3 109.4 . . ?
H4P1 C4PX H4P3 109.5 . . ?
H4P2 C4PX H4P3 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2A H2A O3X 0.88 1.84 2.669(17) 155.9 .
N2B H2B O1 0.88 2.06 2.873(5) 153.7 .
N2B H2B O1X 0.88 1.88 2.664(15) 148.1 .
N2C H2C O1 0.88 2.07 2.875(6) 151.7 .
N2C H2C O2X 0.88 1.86 2.656(19) 149.3 .
N2D H2D O4 0.88 1.86 2.698(5) 157.8 .
N2E H2E O3 0.88 1.95 2.787(6) 157.8 .
N2F H2F O2 0.88 1.91 2.744(5) 158.8 .
N2F H2F O4X 0.88 2.24 2.996(19) 143.5 .
N3A H3A O3 0.88 1.83 2.706(5) 172.7 .
N3B H3B O4 0.88 1.88 2.752(5) 173.3 .
N3B H3B O1X 0.88 1.91 2.718(16) 151.2 .
N3C H3C O2 0.88 1.86 2.735(5) 171.1 .
N3C H3C O2X 0.88 1.83 2.640(16) 152.9 .
N3D H3D O4 0.88 1.90 2.716(5) 152.6 .
N3D H3D O1X 0.88 1.92 2.769(15) 161.7 .
N3E H3E O3 0.88 2.03 2.857(5) 156.5 .
N3E H3E O3X 0.88 1.80 2.670(19) 171.3 .
N3F H3F O2 0.88 1.97 2.800(5) 156.6 .
N3F H3F O2X 0.88 1.93 2.798(18) 170.1 .

_refine_diff_density_max         2.279
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.082



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethyl sulfoxide'
_chemical_compound_source        no
