# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 1830481'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-04-10 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         "C72 H162 N18 P12 Se6', 4(C7, H8)"
_chemical_formula_sum            'C100 H194 N18 P12 Se6'
_chemical_formula_weight         2494.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   13.853(3)
_cell_length_b                   17.290(3)
_cell_length_c                   28.760(4)
_cell_angle_alpha                75.917(12)
_cell_angle_beta                 84.957(13)
_cell_angle_gamma                74.512(12)
_cell_volume                     6437.3(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9678
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      66.86

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.784
_shelx_estimated_absorpt_T_min   0.396
_shelx_estimated_absorpt_T_max   0.518
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.6024
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65225
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.724
_diffrn_reflns_theta_max         67.166
_diffrn_reflns_theta_full        67.166
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             22732
_reflns_number_gt                18347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Several tBu groups were disordered over two positions, neccessitating distance and angle (DANG and DFIX) restraints, along with thermal parameter restraints (SIMU). Two molecules were modelled over symmetry positions, where half the toluene molecule was present in the asymmetric unit (occupancy set to 0.5). One of these was modelled as a rigid group disordered over two sites (Part -1).  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+6.5704P] 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         22732
_refine_ls_number_parameters     1374
_refine_ls_number_restraints     568
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.76287(18) 0.06612(16) 0.17326(9) 0.0422(8) Uani 1 1 d D U . . .
C2 C 0.7173(3) -0.0033(2) 0.20296(16) 0.0553(14) Uani 0.779(6) 1 d D U P A 1
H2A H 0.677743 -0.019565 0.182131 0.083 Uiso 0.779(6) 1 calc R U P A 1
H2B H 0.771175 -0.050851 0.216950 0.083 Uiso 0.779(6) 1 calc R U P A 1
H2C H 0.673889 0.016567 0.228668 0.083 Uiso 0.779(6) 1 calc R U P A 1
C3 C 0.6795(3) 0.14250(19) 0.15144(16) 0.0492(13) Uani 0.779(6) 1 d D U P A 1
H3A H 0.641111 0.128190 0.129218 0.074 Uiso 0.779(6) 1 calc R U P A 1
H3B H 0.634844 0.160986 0.177133 0.074 Uiso 0.779(6) 1 calc R U P A 1
H3C H 0.709756 0.186855 0.134107 0.074 Uiso 0.779(6) 1 calc R U P A 1
C4 C 0.8354(3) 0.0359(3) 0.13392(15) 0.073(2) Uani 0.779(6) 1 d D U P A 1
H4A H 0.798340 0.021445 0.111220 0.109 Uiso 0.779(6) 1 calc R U P A 1
H4B H 0.866694 0.079831 0.116921 0.109 Uiso 0.779(6) 1 calc R U P A 1
H4C H 0.887410 -0.012659 0.148583 0.109 Uiso 0.779(6) 1 calc R U P A 1
C202 C 0.6585(5) 0.0545(8) 0.1913(5) 0.073(5) Uani 0.221(6) 1 d D U P A 2
H20A H 0.626823 0.040654 0.166356 0.109 Uiso 0.221(6) 1 calc R U P A 2
H20B H 0.665390 0.009816 0.220221 0.109 Uiso 0.221(6) 1 calc R U P A 2
H20C H 0.616982 0.105728 0.198788 0.109 Uiso 0.221(6) 1 calc R U P A 2
C203 C 0.7564(10) 0.1301(7) 0.1251(3) 0.062(4) Uani 0.221(6) 1 d D U P A 2
H20D H 0.717913 0.116362 0.102664 0.093 Uiso 0.221(6) 1 calc R U P A 2
H20E H 0.723133 0.185073 0.130254 0.093 Uiso 0.221(6) 1 calc R U P A 2
H20F H 0.824108 0.129564 0.111769 0.093 Uiso 0.221(6) 1 calc R U P A 2
C204 C 0.8360(8) -0.0167(4) 0.1692(6) 0.065(4) Uani 0.221(6) 1 d D U P A 2
H20G H 0.808906 -0.041030 0.147505 0.098 Uiso 0.221(6) 1 calc R U P A 2
H20H H 0.900948 -0.007350 0.156546 0.098 Uiso 0.221(6) 1 calc R U P A 2
H20I H 0.844497 -0.054288 0.200966 0.098 Uiso 0.221(6) 1 calc R U P A 2
C5 C 0.9429(2) 0.16599(18) 0.29199(10) 0.0478(9) Uani 1 1 d D U . . .
C6 C 0.9678(4) 0.0989(3) 0.33853(14) 0.091(2) Uani 0.779(6) 1 d D U P B 1
H6A H 0.998798 0.119204 0.360884 0.136 Uiso 0.779(6) 1 calc R U P B 1
H6B H 0.906143 0.085133 0.353179 0.136 Uiso 0.779(6) 1 calc R U P B 1
H6C H 1.014440 0.049475 0.331156 0.136 Uiso 0.779(6) 1 calc R U P B 1
C7 C 0.8675(3) 0.2441(2) 0.30210(19) 0.0601(15) Uani 0.779(6) 1 d D U P B 1
H7A H 0.897331 0.266759 0.323711 0.090 Uiso 0.779(6) 1 calc R U P B 1
H7B H 0.851064 0.285232 0.271889 0.090 Uiso 0.779(6) 1 calc R U P B 1
H7C H 0.806363 0.229866 0.317120 0.090 Uiso 0.779(6) 1 calc R U P B 1
C8 C 1.0386(3) 0.1870(3) 0.26684(16) 0.0595(16) Uani 0.779(6) 1 d D U P B 1
H8A H 1.070920 0.209143 0.287784 0.089 Uiso 0.779(6) 1 calc R U P B 1
H8B H 1.084797 0.136997 0.260008 0.089 Uiso 0.779(6) 1 calc R U P B 1
H8C H 1.021070 0.228213 0.236749 0.089 Uiso 0.779(6) 1 calc R U P B 1
C206 C 0.9797(10) 0.2440(5) 0.2705(6) 0.084(5) Uani 0.221(6) 1 d D U P B 2
H20J H 1.008687 0.259367 0.295721 0.126 Uiso 0.221(6) 1 calc R U P B 2
H20K H 1.030739 0.233161 0.245395 0.126 Uiso 0.221(6) 1 calc R U P B 2
H20L H 0.923177 0.289280 0.256592 0.126 Uiso 0.221(6) 1 calc R U P B 2
C207 C 1.0317(7) 0.0892(5) 0.3040(5) 0.076(5) Uani 0.221(6) 1 d D U P B 2
H20M H 1.075405 0.097399 0.326406 0.114 Uiso 0.221(6) 1 calc R U P B 2
H20N H 1.006458 0.040807 0.318690 0.114 Uiso 0.221(6) 1 calc R U P B 2
H20O H 1.069814 0.080656 0.274499 0.114 Uiso 0.221(6) 1 calc R U P B 2
C208 C 0.8746(9) 0.1761(10) 0.3365(3) 0.070(4) Uani 0.221(6) 1 d D U P B 2
H20P H 0.906159 0.198029 0.357805 0.106 Uiso 0.221(6) 1 calc R U P B 2
H20Q H 0.809785 0.214221 0.326489 0.106 Uiso 0.221(6) 1 calc R U P B 2
H20R H 0.864285 0.122324 0.353542 0.106 Uiso 0.221(6) 1 calc R U P B 2
C9 C 1.0863(2) 0.0837(2) 0.15573(13) 0.0374(8) Uani 1 1 d . . . . .
C10 C 1.1041(3) 0.0014(3) 0.19146(18) 0.0619(12) Uani 1 1 d . . . . .
H10A H 1.166039 -0.035728 0.182613 0.093 Uiso 1 1 calc R U . . .
H10B H 1.109998 0.009307 0.223593 0.093 Uiso 1 1 calc R U . . .
H10C H 1.047662 -0.022752 0.191326 0.093 Uiso 1 1 calc R U . . .
C11 C 1.0802(3) 0.0729(3) 0.10537(15) 0.0560(11) Uani 1 1 d . . . . .
H11A H 1.141183 0.033527 0.097614 0.084 Uiso 1 1 calc R U . . .
H11B H 1.021802 0.051947 0.103530 0.084 Uiso 1 1 calc R U . . .
H11C H 1.073543 0.126094 0.082449 0.084 Uiso 1 1 calc R U . . .
C12 C 1.1736(3) 0.1218(3) 0.15645(19) 0.0604(12) Uani 1 1 d . . . . .
H12A H 1.236373 0.083801 0.149221 0.091 Uiso 1 1 calc R U . . .
H12B H 1.163610 0.173972 0.132323 0.091 Uiso 1 1 calc R U . . .
H12C H 1.176815 0.131996 0.188261 0.091 Uiso 1 1 calc R U . . .
C13 C 0.8613(3) -0.0823(2) 0.31876(14) 0.0463(9) Uani 1 1 d . . . . .
C14 C 0.9495(4) -0.1018(3) 0.28511(16) 0.0673(14) Uani 1 1 d . . . . .
H14A H 0.985658 -0.159862 0.295427 0.101 Uiso 1 1 calc R U . . .
H14B H 0.925578 -0.091331 0.252533 0.101 Uiso 1 1 calc R U . . .
H14C H 0.994466 -0.066794 0.285506 0.101 Uiso 1 1 calc R U . . .
C15 C 0.7895(4) -0.1355(3) 0.3206(2) 0.0833(17) Uani 1 1 d . . . . .
H15A H 0.825886 -0.193793 0.329149 0.125 Uiso 1 1 calc R U . . .
H15B H 0.736353 -0.123901 0.344626 0.125 Uiso 1 1 calc R U . . .
H15C H 0.759778 -0.123224 0.289060 0.125 Uiso 1 1 calc R U . . .
C16 C 0.8995(4) -0.0987(3) 0.36936(15) 0.0640(13) Uani 1 1 d . . . . .
H16A H 0.938914 -0.156071 0.378846 0.096 Uiso 1 1 calc R U . . .
H16B H 0.941745 -0.061655 0.369936 0.096 Uiso 1 1 calc R U . . .
H16C H 0.842475 -0.089052 0.391762 0.096 Uiso 1 1 calc R U . . .
C17 C 0.3794(2) 0.13988(16) 0.27031(9) 0.0415(8) Uani 1 1 d D U . . .
C18 C 0.3200(3) 0.0768(3) 0.29542(16) 0.0587(14) Uani 0.812(5) 1 d D U P C 1
H18A H 0.275596 0.071153 0.272452 0.088 Uiso 0.812(5) 1 calc R U P C 1
H18B H 0.366818 0.023316 0.307575 0.088 Uiso 0.812(5) 1 calc R U P C 1
H18C H 0.280005 0.095938 0.322187 0.088 Uiso 0.812(5) 1 calc R U P C 1
C19 C 0.4430(3) 0.1118(3) 0.22783(14) 0.0660(17) Uani 0.812(5) 1 d D U P C 1
H19A H 0.399007 0.106828 0.204440 0.099 Uiso 0.812(5) 1 calc R U P C 1
H19B H 0.480348 0.152560 0.212545 0.099 Uiso 0.812(5) 1 calc R U P C 1
H19C H 0.490146 0.058300 0.239499 0.099 Uiso 0.812(5) 1 calc R U P C 1
C20 C 0.3024(3) 0.2229(2) 0.25314(15) 0.0472(12) Uani 0.812(5) 1 d D U P C 1
H20S H 0.258644 0.217509 0.229784 0.071 Uiso 0.812(5) 1 calc R U P C 1
H20T H 0.261977 0.238914 0.280620 0.071 Uiso 0.812(5) 1 calc R U P C 1
H20U H 0.337647 0.265260 0.238089 0.071 Uiso 0.812(5) 1 calc R U P C 1
C218 C 0.3935(11) 0.2184(6) 0.2345(6) 0.060(5) Uani 0.188(5) 1 d D U P C 2
H21A H 0.354550 0.228079 0.205847 0.090 Uiso 0.188(5) 1 calc R U P C 2
H21B H 0.370423 0.265632 0.249420 0.090 Uiso 0.188(5) 1 calc R U P C 2
H21C H 0.464626 0.211572 0.225340 0.090 Uiso 0.188(5) 1 calc R U P C 2
C219 C 0.2737(6) 0.1542(8) 0.2936(6) 0.060(5) Uani 0.188(5) 1 d D U P C 2
H21D H 0.226037 0.149922 0.271731 0.089 Uiso 0.188(5) 1 calc R U P C 2
H21E H 0.273838 0.112563 0.323646 0.089 Uiso 0.188(5) 1 calc R U P C 2
H21F H 0.253928 0.209268 0.300393 0.089 Uiso 0.188(5) 1 calc R U P C 2
C220 C 0.4193(11) 0.0501(4) 0.2654(8) 0.069(5) Uani 0.188(5) 1 d D U P C 2
H22A H 0.379041 0.039551 0.242396 0.103 Uiso 0.188(5) 1 calc R U P C 2
H22B H 0.489325 0.040961 0.254054 0.103 Uiso 0.188(5) 1 calc R U P C 2
H22C H 0.414943 0.012582 0.296686 0.103 Uiso 0.188(5) 1 calc R U P C 2
C21 C 0.5873(3) 0.1048(2) 0.41672(13) 0.0466(9) Uani 1 1 d . . . . .
C22 C 0.6555(4) 0.0180(3) 0.42546(17) 0.0732(15) Uani 1 1 d . . . . .
H22D H 0.693989 0.007251 0.454376 0.110 Uiso 1 1 calc R U . . .
H22E H 0.614901 -0.021901 0.429752 0.110 Uiso 1 1 calc R U . . .
H22F H 0.701594 0.012596 0.397888 0.110 Uiso 1 1 calc R U . . .
C23 C 0.5125(4) 0.1137(3) 0.45852(15) 0.0676(13) Uani 1 1 d . . . . .
H23A H 0.548755 0.104254 0.487975 0.101 Uiso 1 1 calc R U . . .
H23B H 0.467784 0.169418 0.451977 0.101 Uiso 1 1 calc R U . . .
H23C H 0.472891 0.073189 0.462447 0.101 Uiso 1 1 calc R U . . .
C24 C 0.6484(4) 0.1675(3) 0.41135(17) 0.0690(13) Uani 1 1 d . . . . .
H24A H 0.685585 0.156695 0.440676 0.103 Uiso 1 1 calc R U . . .
H24B H 0.695588 0.163210 0.384077 0.103 Uiso 1 1 calc R U . . .
H24C H 0.603450 0.223101 0.405810 0.103 Uiso 1 1 calc R U . . .
C25 C 0.1378(3) 0.4213(2) 0.32454(13) 0.0398(8) Uani 1 1 d . . . . .
C26 C 0.1118(3) 0.3401(3) 0.34543(17) 0.0583(11) Uani 1 1 d . . . . .
H26A H 0.067150 0.331039 0.323846 0.087 Uiso 1 1 calc R U . . .
H26B H 0.173313 0.295288 0.349216 0.087 Uiso 1 1 calc R U . . .
H26C H 0.078240 0.341356 0.376781 0.087 Uiso 1 1 calc R U . . .
C27 C 0.0427(3) 0.4917(3) 0.32036(17) 0.0612(12) Uani 1 1 d . . . . .
H27A H -0.003080 0.484863 0.298445 0.092 Uiso 1 1 calc R U . . .
H27B H 0.010042 0.491078 0.352042 0.092 Uiso 1 1 calc R U . . .
H27C H 0.060072 0.544467 0.307898 0.092 Uiso 1 1 calc R U . . .
C28 C 0.1868(3) 0.4210(2) 0.27477(13) 0.0468(9) Uani 1 1 d . . . . .
H28A H 0.140224 0.412857 0.253737 0.070 Uiso 1 1 calc R U . . .
H28B H 0.203396 0.473787 0.261321 0.070 Uiso 1 1 calc R U . . .
H28C H 0.248120 0.376114 0.277371 0.070 Uiso 1 1 calc R U . . .
C29 C 0.40740(19) 0.46096(16) 0.42723(9) 0.0415(8) Uani 1 1 d D U . . .
C30 C 0.4972(3) 0.3844(2) 0.43375(17) 0.0556(16) Uani 0.716(6) 1 d D U P D 1
H30A H 0.547329 0.391158 0.453422 0.083 Uiso 0.716(6) 1 calc R U P D 1
H30B H 0.474314 0.335256 0.449673 0.083 Uiso 0.716(6) 1 calc R U P D 1
H30C H 0.527165 0.377960 0.402304 0.083 Uiso 0.716(6) 1 calc R U P D 1
C31 C 0.3537(3) 0.4687(3) 0.47591(13) 0.0599(16) Uani 0.716(6) 1 d D U P D 1
H31A H 0.399974 0.475963 0.497408 0.090 Uiso 0.716(6) 1 calc R U P D 1
H31B H 0.295383 0.516358 0.470946 0.090 Uiso 0.716(6) 1 calc R U P D 1
H31C H 0.331644 0.418508 0.490257 0.090 Uiso 0.716(6) 1 calc R U P D 1
C32 C 0.4412(4) 0.5397(2) 0.40329(16) 0.0561(16) Uani 0.716(6) 1 d D U P D 1
H32A H 0.490964 0.546388 0.423171 0.084 Uiso 0.716(6) 1 calc R U P D 1
H32B H 0.470853 0.535211 0.371541 0.084 Uiso 0.716(6) 1 calc R U P D 1
H32C H 0.383144 0.587604 0.399925 0.084 Uiso 0.716(6) 1 calc R U P D 1
C230 C 0.3715(9) 0.5462(3) 0.4394(4) 0.060(4) Uani 0.284(6) 1 d D U P D 2
H23D H 0.421232 0.553404 0.459081 0.090 Uiso 0.284(6) 1 calc R U P D 2
H23E H 0.362944 0.589293 0.409676 0.090 Uiso 0.284(6) 1 calc R U P D 2
H23F H 0.307301 0.550174 0.457168 0.090 Uiso 0.284(6) 1 calc R U P D 2
C231 C 0.4948(6) 0.4588(7) 0.3901(3) 0.063(4) Uani 0.284(6) 1 d D U P D 2
H23G H 0.553161 0.465286 0.404274 0.094 Uiso 0.284(6) 1 calc R U P D 2
H23H H 0.511979 0.405883 0.380680 0.094 Uiso 0.284(6) 1 calc R U P D 2
H23I H 0.474851 0.503782 0.361841 0.094 Uiso 0.284(6) 1 calc R U P D 2
C232 C 0.4364(9) 0.3921(5) 0.4727(2) 0.076(4) Uani 0.284(6) 1 d D U P D 2
H23J H 0.486279 0.404272 0.490069 0.114 Uiso 0.284(6) 1 calc R U P D 2
H23K H 0.376708 0.388934 0.493329 0.114 Uiso 0.284(6) 1 calc R U P D 2
H23L H 0.464626 0.339324 0.463692 0.114 Uiso 0.284(6) 1 calc R U P D 2
C33 C 0.2319(3) 0.2647(2) 0.47279(13) 0.0454(9) Uani 1 1 d . . . . .
C34 C 0.2055(4) 0.1885(3) 0.46614(19) 0.0707(14) Uani 1 1 d . . . . .
H34A H 0.164057 0.168596 0.493501 0.106 Uiso 1 1 calc R U . . .
H34B H 0.168181 0.202170 0.436557 0.106 Uiso 1 1 calc R U . . .
H34C H 0.267052 0.145332 0.464067 0.106 Uiso 1 1 calc R U . . .
C35 C 0.2948(4) 0.2396(3) 0.51764(15) 0.0647(12) Uani 1 1 d . . . . .
H35A H 0.254378 0.221184 0.545791 0.097 Uiso 1 1 calc R U . . .
H35B H 0.353453 0.194541 0.514339 0.097 Uiso 1 1 calc R U . . .
H35C H 0.316882 0.286910 0.521552 0.097 Uiso 1 1 calc R U . . .
C36 C 0.1385(4) 0.3300(3) 0.47984(17) 0.0691(14) Uani 1 1 d . . . . .
H36A H 0.100606 0.308132 0.508099 0.104 Uiso 1 1 calc R U . . .
H36B H 0.157155 0.378345 0.484533 0.104 Uiso 1 1 calc R U . . .
H36C H 0.097011 0.345920 0.451469 0.104 Uiso 1 1 calc R U . . .
C37 C 0.0939(3) 0.6219(2) 0.40627(12) 0.0394(8) Uani 1 1 d . . . . .
C38 C 0.0756(3) 0.5487(2) 0.44453(14) 0.0489(9) Uani 1 1 d . . . . .
H38A H 0.021482 0.568275 0.466484 0.073 Uiso 1 1 calc R U . . .
H38B H 0.056688 0.510299 0.429221 0.073 Uiso 1 1 calc R U . . .
H38C H 0.136952 0.520577 0.462526 0.073 Uiso 1 1 calc R U . . .
C39 C -0.0015(3) 0.6658(2) 0.37854(15) 0.0563(11) Uani 1 1 d . . . . .
H39A H -0.056304 0.682767 0.400852 0.084 Uiso 1 1 calc R U . . .
H39B H 0.009082 0.714613 0.355073 0.084 Uiso 1 1 calc R U . . .
H39C H -0.018824 0.628431 0.361841 0.084 Uiso 1 1 calc R U . . .
C300 C 0.1234(4) 0.6819(3) 0.42955(16) 0.0603(12) Uani 1 1 d . . . . .
H30D H 0.071041 0.699517 0.452756 0.090 Uiso 1 1 calc R U . . .
H30E H 0.186797 0.654900 0.446060 0.090 Uiso 1 1 calc R U . . .
H30F H 0.131561 0.730175 0.404850 0.090 Uiso 1 1 calc R U . . .
C41 C 0.1564(2) 0.7105(2) 0.17058(11) 0.0328(7) Uani 1 1 d . . . . .
C42 C 0.1106(3) 0.6380(2) 0.19044(14) 0.0469(9) Uani 1 1 d . . . . .
H42A H 0.057048 0.640630 0.169537 0.070 Uiso 1 1 calc R U . . .
H42B H 0.162343 0.586299 0.191840 0.070 Uiso 1 1 calc R U . . .
H42C H 0.082786 0.640379 0.222749 0.070 Uiso 1 1 calc R U . . .
C43 C 0.2041(3) 0.7059(3) 0.12138(13) 0.0452(9) Uani 1 1 d . . . . .
H43A H 0.152409 0.709812 0.099109 0.068 Uiso 1 1 calc R U . . .
H43B H 0.235878 0.751500 0.109633 0.068 Uiso 1 1 calc R U . . .
H43C H 0.254695 0.653325 0.123647 0.068 Uiso 1 1 calc R U . . .
C44 C 0.0760(3) 0.7918(2) 0.16752(15) 0.0502(10) Uani 1 1 d . . . . .
H44A H 0.023601 0.794734 0.145903 0.075 Uiso 1 1 calc R U . . .
H44B H 0.046542 0.794537 0.199510 0.075 Uiso 1 1 calc R U . . .
H44C H 0.106449 0.838082 0.155190 0.075 Uiso 1 1 calc R U . . .
C45 C 0.3503(3) 0.7864(2) 0.28677(12) 0.0388(8) Uani 1 1 d . . . . .
C46 C 0.4457(3) 0.7225(3) 0.30637(15) 0.0521(10) Uani 1 1 d . . . . .
H46A H 0.476518 0.743460 0.328494 0.078 Uiso 1 1 calc R U . . .
H46B H 0.429089 0.671130 0.323437 0.078 Uiso 1 1 calc R U . . .
H46C H 0.492769 0.711989 0.279766 0.078 Uiso 1 1 calc R U . . .
C47 C 0.3765(4) 0.8647(2) 0.25908(17) 0.0574(11) Uani 1 1 d . . . . .
H47A H 0.408174 0.886516 0.280453 0.086 Uiso 1 1 calc R U . . .
H47B H 0.423024 0.852760 0.232519 0.086 Uiso 1 1 calc R U . . .
H47C H 0.315402 0.905636 0.246330 0.086 Uiso 1 1 calc R U . . .
C48 C 0.2750(4) 0.8024(4) 0.32725(17) 0.0762(15) Uani 1 1 d . . . . .
H48A H 0.304435 0.822853 0.350096 0.114 Uiso 1 1 calc R U . . .
H48B H 0.214466 0.843573 0.314105 0.114 Uiso 1 1 calc R U . . .
H48C H 0.257706 0.750955 0.343677 0.114 Uiso 1 1 calc R U . . .
C49 C 0.5219(3) 0.7064(2) 0.04210(12) 0.0421(8) Uani 1 1 d . . . . .
C50 C 0.4749(3) 0.6337(3) 0.06277(14) 0.0503(10) Uani 1 1 d . . . . .
H50A H 0.435699 0.626547 0.038087 0.075 Uiso 1 1 calc R U . . .
H50B H 0.528033 0.583279 0.073146 0.075 Uiso 1 1 calc R U . . .
H50C H 0.430947 0.644936 0.090265 0.075 Uiso 1 1 calc R U . . .
C51 C 0.5907(3) 0.6869(4) 0.00013(15) 0.0674(13) Uani 1 1 d . . . . .
H51A H 0.552097 0.677777 -0.024121 0.101 Uiso 1 1 calc R U . . .
H51B H 0.620184 0.733189 -0.013940 0.101 Uiso 1 1 calc R U . . .
H51C H 0.644123 0.637063 0.011345 0.101 Uiso 1 1 calc R U . . .
C52 C 0.4393(3) 0.7835(3) 0.02622(17) 0.0677(13) Uani 1 1 d . . . . .
H52A H 0.398925 0.775306 0.002366 0.102 Uiso 1 1 calc R U . . .
H52B H 0.396612 0.795428 0.053963 0.102 Uiso 1 1 calc R U . . .
H52C H 0.468643 0.829861 0.012027 0.102 Uiso 1 1 calc R U . . .
C53 C 0.72523(19) 0.72341(19) 0.18187(10) 0.0454(9) Uani 1 1 d D U . . .
C54 C 0.6577(5) 0.7438(5) 0.2250(2) 0.071(3) Uani 0.429(7) 1 d D U P E 1
H54A H 0.699252 0.744175 0.250786 0.106 Uiso 0.429(7) 1 calc R U P E 1
H54B H 0.610996 0.798237 0.215182 0.106 Uiso 0.429(7) 1 calc R U P E 1
H54C H 0.619800 0.702132 0.236496 0.106 Uiso 0.429(7) 1 calc R U P E 1
C55 C 0.7684(6) 0.7968(4) 0.1562(3) 0.071(3) Uani 0.429(7) 1 d D U P E 1
H55A H 0.809869 0.808114 0.178344 0.107 Uiso 0.429(7) 1 calc R U P E 1
H55B H 0.809349 0.783242 0.128302 0.107 Uiso 0.429(7) 1 calc R U P E 1
H55C H 0.713252 0.845659 0.145575 0.107 Uiso 0.429(7) 1 calc R U P E 1
C56 C 0.8101(4) 0.6448(3) 0.1975(3) 0.064(3) Uani 0.429(7) 1 d D U P E 1
H56A H 0.844690 0.649678 0.224573 0.095 Uiso 0.429(7) 1 calc R U P E 1
H56B H 0.781859 0.596884 0.207248 0.095 Uiso 0.429(7) 1 calc R U P E 1
H56C H 0.857880 0.637953 0.170671 0.095 Uiso 0.429(7) 1 calc R U P E 1
C54A C 0.8315(3) 0.7319(4) 0.1659(2) 0.083(3) Uani 0.571(7) 1 d D U P E 2
H54D H 0.867214 0.733013 0.193645 0.124 Uiso 0.571(7) 1 calc R U P E 2
H54E H 0.867740 0.684969 0.152538 0.124 Uiso 0.571(7) 1 calc R U P E 2
H54F H 0.827440 0.783229 0.141521 0.124 Uiso 0.571(7) 1 calc R U P E 2
C55A C 0.7285(5) 0.6396(2) 0.2170(2) 0.062(2) Uani 0.571(7) 1 d D U P E 2
H55D H 0.765055 0.635263 0.245553 0.093 Uiso 0.571(7) 1 calc R U P E 2
H55E H 0.660026 0.635388 0.226348 0.093 Uiso 0.571(7) 1 calc R U P E 2
H55F H 0.762558 0.594865 0.201313 0.093 Uiso 0.571(7) 1 calc R U P E 2
C56A C 0.6663(4) 0.7950(3) 0.2043(2) 0.054(2) Uani 0.571(7) 1 d D U P E 2
H56D H 0.703016 0.796881 0.231453 0.081 Uiso 0.571(7) 1 calc R U P E 2
H56E H 0.658153 0.847122 0.180229 0.081 Uiso 0.571(7) 1 calc R U P E 2
H56F H 0.600203 0.786530 0.215530 0.081 Uiso 0.571(7) 1 calc R U P E 2
C57 C 0.4764(2) 0.9334(2) 0.10313(13) 0.0386(8) Uani 1 1 d . . . . .
C58 C 0.3794(3) 0.9679(3) 0.07550(17) 0.0621(12) Uani 1 1 d . . . . .
H58A H 0.373381 1.025948 0.059722 0.093 Uiso 1 1 calc R U . . .
H58B H 0.380152 0.936506 0.051267 0.093 Uiso 1 1 calc R U . . .
H58C H 0.322283 0.963463 0.097733 0.093 Uiso 1 1 calc R U . . .
C59 C 0.4689(3) 0.9796(2) 0.14248(16) 0.0551(10) Uani 1 1 d . . . . .
H59A H 0.464122 1.037966 0.128048 0.083 Uiso 1 1 calc R U . . .
H59B H 0.409157 0.974367 0.162657 0.083 Uiso 1 1 calc R U . . .
H59C H 0.528683 0.956283 0.162126 0.083 Uiso 1 1 calc R U . . .
C60 C 0.5650(3) 0.9449(3) 0.0696(2) 0.0737(15) Uani 1 1 d . . . . .
H60A H 0.556669 1.003694 0.055103 0.111 Uiso 1 1 calc R U . . .
H60B H 0.626920 0.923395 0.087752 0.111 Uiso 1 1 calc R U . . .
H60C H 0.568599 0.915015 0.044333 0.111 Uiso 1 1 calc R U . . .
C61 C 0.8409(3) 0.7295(2) 0.02700(14) 0.0442(9) Uani 1 1 d . . . . .
C62 C 0.7742(3) 0.8174(2) 0.01443(17) 0.0575(11) Uani 1 1 d . . . . .
H62A H 0.807587 0.851643 -0.010557 0.086 Uiso 1 1 calc R U . . .
H62B H 0.710186 0.816798 0.002719 0.086 Uiso 1 1 calc R U . . .
H62C H 0.762163 0.840241 0.043067 0.086 Uiso 1 1 calc R U . . .
C63 C 0.9405(3) 0.7320(3) 0.04484(18) 0.0615(12) Uani 1 1 d . . . . .
H63A H 0.971475 0.768657 0.020236 0.092 Uiso 1 1 calc R U . . .
H63B H 0.928611 0.752524 0.074275 0.092 Uiso 1 1 calc R U . . .
H63C H 0.985348 0.676322 0.051463 0.092 Uiso 1 1 calc R U . . .
C64 C 0.8616(4) 0.6931(3) -0.01721(16) 0.0688(14) Uani 1 1 d . . . . .
H64A H 0.891796 0.728854 -0.042771 0.103 Uiso 1 1 calc R U . . .
H64B H 0.907770 0.638117 -0.009099 0.103 Uiso 1 1 calc R U . . .
H64C H 0.798597 0.688881 -0.028166 0.103 Uiso 1 1 calc R U . . .
C65 C 1.0025(2) 0.4268(2) 0.13993(14) 0.0399(8) Uani 1 1 d . . . . .
C66 C 1.0342(3) 0.5019(3) 0.1122(2) 0.0718(14) Uani 1 1 d . . . . .
H66A H 1.084712 0.512233 0.130052 0.108 Uiso 1 1 calc R U . . .
H66B H 1.062642 0.492925 0.080927 0.108 Uiso 1 1 calc R U . . .
H66C H 0.975889 0.549657 0.107436 0.108 Uiso 1 1 calc R U . . .
C67 C 0.9563(3) 0.4395(3) 0.18871(16) 0.0603(12) Uani 1 1 d . . . . .
H67A H 1.006234 0.448644 0.207474 0.090 Uiso 1 1 calc R U . . .
H67B H 0.898423 0.487641 0.183943 0.090 Uiso 1 1 calc R U . . .
H67C H 0.934558 0.390504 0.205929 0.090 Uiso 1 1 calc R U . . .
C68 C 1.0905(3) 0.3507(2) 0.14717(15) 0.0472(9) Uani 1 1 d . . . . .
H68A H 1.141774 0.358706 0.165673 0.071 Uiso 1 1 calc R U . . .
H68B H 1.067446 0.302477 0.164611 0.071 Uiso 1 1 calc R U . . .
H68C H 1.119115 0.341976 0.115893 0.071 Uiso 1 1 calc R U . . .
C69 C 0.7464(3) 0.3830(2) 0.03608(12) 0.0388(8) Uani 1 1 d . . . . .
C70 C 0.7892(4) 0.2975(3) 0.0258(2) 0.0733(14) Uani 1 1 d . . . . .
H70A H 0.745951 0.288509 0.003514 0.110 Uiso 1 1 calc R U . . .
H70B H 0.856690 0.293811 0.011464 0.110 Uiso 1 1 calc R U . . .
H70C H 0.792533 0.255433 0.055816 0.110 Uiso 1 1 calc R U . . .
C71 C 0.7434(6) 0.4464(5) -0.0093(2) 0.125(3) Uani 1 1 d . . . . .
H71A H 0.699304 0.438626 -0.031683 0.187 Uiso 1 1 calc R U . . .
H71B H 0.717723 0.501372 -0.002719 0.187 Uiso 1 1 calc R U . . .
H71C H 0.811088 0.441181 -0.023500 0.187 Uiso 1 1 calc R U . . .
C72 C 0.6454(3) 0.3846(4) 0.06115(18) 0.0683(13) Uani 1 1 d . . . . .
H72A H 0.599498 0.376810 0.039676 0.102 Uiso 1 1 calc R U . . .
H72B H 0.653178 0.340293 0.090266 0.102 Uiso 1 1 calc R U . . .
H72C H 0.618208 0.437917 0.069735 0.102 Uiso 1 1 calc R U . . .
C73 C 0.4754(3) 0.4115(2) 0.18534(13) 0.0413(8) Uani 1 1 d . . . . .
C79 C 0.5407(3) 0.4245(3) 0.22046(14) 0.0495(9) Uani 1 1 d . . . . .
H79A H 0.510362 0.477462 0.229001 0.074 Uiso 1 1 calc R U . . .
H79B H 0.546812 0.379882 0.249395 0.074 Uiso 1 1 calc R U . . .
H79C H 0.607236 0.424734 0.205835 0.074 Uiso 1 1 calc R U . . .
C78 C 0.3869(3) 0.4688(3) 0.17020(17) 0.0583(11) Uani 1 1 d . . . . .
H78 H 0.366368 0.517153 0.182488 0.070 Uiso 1 1 calc R U . . .
C76 C 0.3553(3) 0.3876(3) 0.12018(15) 0.0609(11) Uani 1 1 d . . . . .
H76 H 0.314564 0.379756 0.097712 0.073 Uiso 1 1 calc R U . . .
C74 C 0.5014(3) 0.3414(3) 0.16759(16) 0.0608(11) Uani 1 1 d . . . . .
H74 H 0.561360 0.300650 0.177759 0.073 Uiso 1 1 calc R U . . .
C75 C 0.4419(4) 0.3290(3) 0.13524(18) 0.0701(13) Uani 1 1 d . . . . .
H75 H 0.461029 0.280091 0.123504 0.084 Uiso 1 1 calc R U . . .
C77 C 0.3279(3) 0.4572(3) 0.13757(18) 0.0676(13) Uani 1 1 d . . . . .
H77 H 0.267952 0.497864 0.127198 0.081 Uiso 1 1 calc R U . . .
N1 N 0.99501(19) 0.14240(17) 0.16664(10) 0.0348(6) Uani 1 1 d . . . . .
N2 N 0.82197(18) 0.08776(15) 0.20734(9) 0.0292(5) Uani 1 1 d . . . . .
N3 N 0.89552(18) 0.13221(16) 0.25872(9) 0.0302(6) Uani 1 1 d . . . . .
N4 N 0.8026(2) 0.00434(17) 0.30572(11) 0.0412(7) Uani 1 1 d . . . . .
N5 N 0.44662(19) 0.14751(18) 0.30601(11) 0.0375(6) Uani 1 1 d . . . . .
N6 N 0.5306(2) 0.11930(17) 0.37331(10) 0.0383(7) Uani 1 1 d . . . . .
N7 N 0.2933(2) 0.29189(17) 0.43134(10) 0.0368(6) Uani 1 1 d . . . . .
N8 N 0.33085(19) 0.45004(15) 0.39700(9) 0.0299(6) Uani 1 1 d . . . . .
N9 N 0.20585(19) 0.43358(16) 0.35808(9) 0.0299(6) Uani 1 1 d . . . . .
N10 N 0.1741(2) 0.59741(16) 0.37203(10) 0.0368(6) Uani 1 1 d . . . . .
N11 N 0.30299(19) 0.75572(16) 0.25340(9) 0.0305(6) Uani 1 1 d . . . . .
N12 N 0.23689(18) 0.70432(17) 0.20314(9) 0.0298(6) Uani 1 1 d . . . . .
N13 N 0.48333(19) 0.84708(17) 0.12621(10) 0.0349(6) Uani 1 1 d . . . . .
N14 N 0.66815(17) 0.72151(16) 0.14059(9) 0.0285(5) Uani 1 1 d . . . . .
N15 N 0.58223(18) 0.71983(16) 0.07820(9) 0.0292(5) Uani 1 1 d . . . . .
N16 N 0.79615(19) 0.67463(17) 0.06414(10) 0.0359(6) Uani 1 1 d . . . . .
N17 N 0.8129(2) 0.39499(17) 0.06968(10) 0.0356(6) Uani 1 1 d . . . . .
N18 N 0.92685(19) 0.41323(16) 0.11213(10) 0.0311(6) Uani 1 1 d . . . . .
P1 P 0.90080(5) 0.15097(5) 0.19773(3) 0.02596(16) Uani 1 1 d . . . . .
P2 P 0.80343(6) 0.08187(5) 0.26729(3) 0.02945(17) Uani 1 1 d . . . . .
P3 P 0.56444(6) 0.08688(5) 0.32153(3) 0.03453(19) Uani 1 1 d . . . . .
P4 P 0.41124(6) 0.17616(5) 0.35938(3) 0.03420(18) Uani 1 1 d . . . . .
P5 P 0.30237(6) 0.36371(5) 0.39048(3) 0.02720(16) Uani 1 1 d . . . . .
P6 P 0.24182(6) 0.51940(5) 0.36017(3) 0.02764(16) Uani 1 1 d . . . . .
P7 P 0.22088(6) 0.69493(5) 0.26434(3) 0.02866(17) Uani 1 1 d . . . . .
P8 P 0.31486(6) 0.76964(5) 0.19261(3) 0.02767(16) Uani 1 1 d . . . . .
P9 P 0.54480(5) 0.76002(5) 0.12722(3) 0.02615(16) Uani 1 1 d . . . . .
P10 P 0.70256(5) 0.67188(5) 0.09514(3) 0.02693(16) Uani 1 1 d . . . . .
P11 P 0.84016(6) 0.48330(5) 0.07404(3) 0.03049(17) Uani 1 1 d . . . . .
P12 P 0.90339(6) 0.32464(5) 0.10527(3) 0.02991(17) Uani 1 1 d . . . . .
Se1 Se 0.81014(2) 0.28190(2) 0.17412(2) 0.02982(8) Uani 1 1 d . . . . .
Se2 Se 0.66033(2) 0.17465(2) 0.27753(2) 0.03150(8) Uani 1 1 d . . . . .
Se3 Se 0.41982(2) 0.31330(2) 0.33895(2) 0.03092(8) Uani 1 1 d . . . . .
Se4 Se 0.32142(2) 0.56092(2) 0.29108(2) 0.03202(8) Uani 1 1 d . . . . .
Se5 Se 0.46591(2) 0.67648(2) 0.17950(2) 0.03020(8) Uani 1 1 d . . . . .
Se6 Se 0.71138(2) 0.53803(2) 0.12556(2) 0.03144(8) Uani 1 1 d . . . . .
C90 C 0.9401(7) 0.0251(8) 0.4612(2) 0.150(4) Uani 1 1 d . . . . .
H90 H 0.897732 0.040937 0.434491 0.180 Uiso 1 1 calc R U . F 1
C93 C 1.0198(7) 0.0617(8) 0.5182(3) 0.164(5) Uani 1 1 d . . . . .
H93 H 1.034902 0.101272 0.532368 0.197 Uiso 1 1 calc R U . G 1
C91 C 0.9618(7) 0.0875(8) 0.4797(3) 0.150(4) Uani 0.5 1 d . . P H 1
C92 C 0.9129(13) 0.1914(12) 0.4573(6) 0.135(6) Uani 0.5 1 d . . P H 1
H92A H 0.872607 0.199561 0.429325 0.203 Uiso 0.5 1 calc R U P H 1
H92B H 0.870571 0.215298 0.482024 0.203 Uiso 0.5 1 calc R U P H 1
H92C H 0.967659 0.218480 0.447804 0.203 Uiso 0.5 1 calc R U P H 1
C91A C 0.9618(7) 0.0875(8) 0.4797(3) 0.150(4) Uani 0.5 1 d . . P H 2
H91A H 0.936651 0.144405 0.465507 0.179 Uiso 0.5 1 calc R U P H 2
C104 C 0.2964(7) 0.8398(5) 0.4506(2) 0.108(2) Uani 1 1 d . U . . .
H104 H 0.231556 0.839572 0.464366 0.129 Uiso 1 1 calc R U . . .
C103 C 0.4127(6) 0.9156(5) 0.4068(2) 0.106(2) Uani 1 1 d . U . . .
H103 H 0.428155 0.966251 0.391451 0.127 Uiso 1 1 calc R U . . .
C105 C 0.3180(7) 0.9147(5) 0.4280(2) 0.1085(19) Uani 1 1 d . U . . .
C102 C 0.4832(7) 0.8416(6) 0.4085(2) 0.115(2) Uani 1 1 d . U . . .
H102 H 0.547560 0.840557 0.393802 0.138 Uiso 1 1 calc R U . . .
C101 C 0.4588(7) 0.7679(6) 0.4322(3) 0.120(2) Uani 1 1 d . U . . .
H101 H 0.507571 0.716975 0.433737 0.144 Uiso 1 1 calc R U . . .
C100 C 0.3665(7) 0.7680(6) 0.4531(3) 0.122(2) Uani 1 1 d . U . . .
H100 H 0.351608 0.717490 0.469358 0.147 Uiso 1 1 calc R U . . .
C106 C 0.2365(9) 0.9902(6) 0.4253(4) 0.179(4) Uani 1 1 d . U . . .
H10D H 0.261149 1.038103 0.408732 0.269 Uiso 1 1 calc R U . . .
H10E H 0.180878 0.987034 0.407651 0.269 Uiso 1 1 calc R U . . .
H10F H 0.213293 0.995712 0.457817 0.269 Uiso 1 1 calc R U . . .
C301 C 0.7254(4) 0.4694(5) 0.34913(19) 0.151(3) Uani 1 1 d DG U . . .
C302 C 0.7799(5) 0.4073(4) 0.3846(2) 0.170(3) Uani 1 1 d DG U . . .
H302 H 0.788606 0.351100 0.384007 0.204 Uiso 1 1 calc R U . . .
C304 C 0.8217(4) 0.4273(5) 0.42082(18) 0.170(3) Uani 1 1 d G U . . .
H304 H 0.858990 0.384850 0.445039 0.204 Uiso 1 1 calc R U . . .
C303 C 0.8090(4) 0.5095(6) 0.42164(18) 0.159(3) Uani 1 1 d G U . . .
H303 H 0.837595 0.523180 0.446418 0.191 Uiso 1 1 calc R U . . .
C305 C 0.7545(5) 0.5716(4) 0.3862(2) 0.164(3) Uani 1 1 d G U . . .
H305 H 0.745817 0.627761 0.386766 0.197 Uiso 1 1 calc R U . . .
C306 C 0.7127(4) 0.5516(4) 0.34995(19) 0.162(3) Uani 1 1 d DG U . . .
H306 H 0.675432 0.594013 0.325733 0.194 Uiso 1 1 calc R U . . .
C307 C 0.6821(8) 0.4492(7) 0.3088(3) 0.211(5) Uani 1 1 d D U . . .
H30G H 0.646440 0.500423 0.287477 0.317 Uiso 1 1 calc R U . . .
H30H H 0.736320 0.418991 0.290796 0.317 Uiso 1 1 calc R U . . .
H30I H 0.635438 0.415184 0.321963 0.317 Uiso 1 1 calc R U . . .
C900 C 0.8277(6) 1.0716(6) -0.0070(4) 0.152(6) Uani 0.5 1 d G U P I -1
H90A H 0.820689 1.124593 -0.030126 0.228 Uiso 0.5 1 calc R U P I -1
H90B H 0.791129 1.038348 -0.018038 0.228 Uiso 0.5 1 calc R U P I -1
H90C H 0.800192 1.081099 0.024322 0.228 Uiso 0.5 1 calc R U P I -1
C901 C 0.9368(6) 1.0265(4) -0.0024(3) 0.090(3) Uani 0.5 1 d G U P I -1
C902 C 0.9670(7) 0.9499(5) 0.0280(3) 0.087(3) Uani 0.5 1 d G U P I -1
H902 H 0.918094 0.925367 0.046448 0.105 Uiso 0.5 1 calc R U P I -1
C903 C 1.0669(8) 0.9082(5) 0.0323(3) 0.102(3) Uani 0.5 1 d G U P I -1
H903 H 1.086146 0.855313 0.053357 0.122 Uiso 0.5 1 calc R U P I -1
C904 C 1.1384(6) 0.9433(7) 0.0062(4) 0.118(4) Uani 0.5 1 d G U P I -1
H904 H 1.207340 0.915125 0.009463 0.142 Uiso 0.5 1 calc R U P I -1
C905 C 1.1102(7) 1.0189(7) -0.0244(4) 0.121(4) Uani 0.5 1 d G U P I -1
H905 H 1.159549 1.043343 -0.042587 0.145 Uiso 0.5 1 calc R U P I -1
C906 C 1.0102(7) 1.0597(5) -0.0291(3) 0.112(4) Uani 0.5 1 d G U P I -1
H906 H 0.991339 1.111769 -0.050975 0.135 Uiso 0.5 1 calc R U P I -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.501(3) . ?
C1 C4 1.5395(10) . ?
C1 C202 1.5396(11) . ?
C1 C203 1.5405(11) . ?
C1 C204 1.5410(11) . ?
C1 C2 1.5424(10) . ?
C1 C3 1.5428(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C202 H20A 0.9800 . ?
C202 H20B 0.9800 . ?
C202 H20C 0.9800 . ?
C203 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C5 N3 1.508(4) . ?
C5 C6 1.5394(10) . ?
C5 C206 1.5397(11) . ?
C5 C208 1.5402(11) . ?
C5 C207 1.5412(11) . ?
C5 C8 1.5413(10) . ?
C5 C7 1.5435(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C206 H20J 0.9800 . ?
C206 H20K 0.9800 . ?
C206 H20L 0.9800 . ?
C207 H20M 0.9800 . ?
C207 H20N 0.9800 . ?
C207 H20O 0.9800 . ?
C208 H20P 0.9800 . ?
C208 H20Q 0.9800 . ?
C208 H20R 0.9800 . ?
C9 N1 1.459(4) . ?
C9 C10 1.513(5) . ?
C9 C11 1.517(5) . ?
C9 C12 1.527(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N4 1.475(4) . ?
C13 C14 1.507(5) . ?
C13 C15 1.516(6) . ?
C13 C16 1.527(6) . ?
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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N5 1.496(4) . ?
C17 C219 1.5392(11) . ?
C17 C220 1.5396(11) . ?
C17 C218 1.5398(11) . ?
C17 C20 1.5405(11) . ?
C17 C19 1.5413(10) . ?
C17 C18 1.5416(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20S 0.9800 . ?
C20 H20T 0.9800 . ?
C20 H20U 0.9800 . ?
C218 H21A 0.9800 . ?
C218 H21B 0.9800 . ?
C218 H21C 0.9800 . ?
C219 H21D 0.9800 . ?
C219 H21E 0.9800 . ?
C219 H21F 0.9800 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C21 N6 1.467(5) . ?
C21 C24 1.517(7) . ?
C21 C22 1.520(5) . ?
C21 C23 1.526(5) . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
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 N9 1.493(4) . ?
C25 C26 1.511(6) . ?
C25 C27 1.527(5) . ?
C25 C28 1.530(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N8 1.505(3) . ?
C29 C232 1.5388(11) . ?
C29 C230 1.5397(10) . ?
C29 C32 1.5407(10) . ?
C29 C231 1.5409(11) . ?
C29 C30 1.5423(10) . ?
C29 C31 1.5445(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C230 H23D 0.9800 . ?
C230 H23E 0.9800 . ?
C230 H23F 0.9800 . ?
C231 H23G 0.9800 . ?
C231 H23H 0.9800 . ?
C231 H23I 0.9800 . ?
C232 H23J 0.9800 . ?
C232 H23K 0.9800 . ?
C232 H23L 0.9800 . ?
C33 N7 1.459(4) . ?
C33 C36 1.508(5) . ?
C33 C34 1.518(6) . ?
C33 C35 1.528(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N10 1.463(4) . ?
C37 C300 1.520(6) . ?
C37 C39 1.521(5) . ?
C37 C38 1.523(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C300 H30D 0.9800 . ?
C300 H30E 0.9800 . ?
C300 H30F 0.9800 . ?
C41 N12 1.484(4) . ?
C41 C43 1.519(5) . ?
C41 C42 1.521(5) . ?
C41 C44 1.531(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N11 1.474(4) . ?
C45 C47 1.513(5) . ?
C45 C48 1.519(5) . ?
C45 C46 1.528(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N15 1.485(4) . ?
C49 C52 1.509(6) . ?
C49 C51 1.518(5) . ?
C49 C50 1.537(6) . ?
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 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N14 1.494(3) . ?
C53 C54A 1.5379(10) . ?
C53 C56A 1.5400(10) . ?
C53 C54 1.5403(10) . ?
C53 C56 1.5409(11) . ?
C53 C55A 1.5438(10) . ?
C53 C55 1.5443(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57 N13 1.459(4) . ?
C57 C59 1.518(5) . ?
C57 C60 1.519(5) . ?
C57 C58 1.523(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N16 1.460(4) . ?
C61 C64 1.525(6) . ?
C61 C63 1.528(6) . ?
C61 C62 1.528(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 N18 1.471(4) . ?
C65 C66 1.502(6) . ?
C65 C68 1.522(5) . ?
C65 C67 1.531(6) . ?
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 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 N17 1.477(4) . ?
C69 C71 1.482(6) . ?
C69 C72 1.512(6) . ?
C69 C70 1.529(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.376(6) . ?
C73 C78 1.383(5) . ?
C73 C79 1.506(6) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C78 C77 1.380(6) . ?
C78 H78 0.9500 . ?
C76 C77 1.363(7) . ?
C76 C75 1.373(6) . ?
C76 H76 0.9500 . ?
C74 C75 1.384(7) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C77 H77 0.9500 . ?
N1 P1 1.510(3) . ?
N2 P2 1.703(3) . ?
N2 P1 1.703(3) . ?
N3 P2 1.697(3) . ?
N3 P1 1.703(3) . ?
N4 P2 1.518(3) . ?
N5 P3 1.717(3) . ?
N5 P4 1.717(3) . ?
N6 P3 1.702(3) . ?
N6 P4 1.708(3) . ?
N7 P5 1.512(3) . ?
N8 P5 1.698(3) . ?
N8 P6 1.704(3) . ?
N9 P6 1.702(3) . ?
N9 P5 1.710(3) . ?
N10 P6 1.519(3) . ?
N11 P8 1.705(3) . ?
N11 P7 1.707(3) . ?
N12 P8 1.721(3) . ?
N12 P7 1.728(3) . ?
N13 P9 1.513(3) . ?
N14 P10 1.700(3) . ?
N14 P9 1.701(2) . ?
N15 P9 1.701(3) . ?
N15 P10 1.706(2) . ?
N16 P10 1.512(3) . ?
N17 P11 1.703(3) . ?
N17 P12 1.705(3) . ?
N18 P12 1.707(3) . ?
N18 P11 1.708(3) . ?
P1 Se1 2.2465(9) . ?
P1 P2 2.5440(11) . ?
P2 Se2 2.2403(9) . ?
P3 Se2 2.3483(10) . ?
P3 P4 2.5950(12) . ?
P4 Se3 2.3329(10) . ?
P5 Se3 2.2475(9) . ?
P5 P6 2.5477(11) . ?
P6 Se4 2.2412(9) . ?
P7 Se4 2.3448(9) . ?
P7 P8 2.5978(11) . ?
P8 Se5 2.3392(9) . ?
P9 Se5 2.2448(9) . ?
P9 P10 2.5497(11) . ?
P10 Se6 2.2402(9) . ?
P11 Se6 2.3642(9) . ?
P11 P12 2.5991(12) . ?
P12 Se1 2.3419(9) . ?
C90 C91A 1.420(13) . ?
C90 C91 1.420(13) . ?
C90 C93 1.446(15) 2_756 ?
C90 H90 0.9500 . ?
C93 C91A 1.341(10) . ?
C93 C91 1.341(10) . ?
C93 H93 0.9500 . ?
C91 C92 1.72(2) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C91A H91A 0.9500 . ?
C104 C100 1.347(11) . ?
C104 C105 1.397(10) . ?
C104 H104 0.9500 . ?
C103 C102 1.379(11) . ?
C103 C105 1.400(10) . ?
C103 H103 0.9500 . ?
C105 C106 1.471(12) . ?
C102 C101 1.403(11) . ?
C102 H102 0.9500 . ?
C101 C100 1.365(11) . ?
C101 H101 0.9500 . ?
C100 H100 0.9500 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 C307 1.501(5) . ?
C302 C304 1.3900 . ?
C302 H302 0.9500 . ?
C304 C303 1.3900 . ?
C304 H304 0.9500 . ?
C303 C305 1.3900 . ?
C303 H303 0.9500 . ?
C305 C306 1.3900 . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C307 H30G 0.9800 . ?
C307 H30H 0.9800 . ?
C307 H30I 0.9800 . ?
C900 C901 1.5047 . ?
C900 H90A 0.9800 . ?
C900 H90B 0.9800 . ?
C900 H90C 0.9800 . ?
C901 C902 1.3783 . ?
C901 C906 1.3827 . ?
C902 C903 1.3798 . ?
C902 H902 0.9500 . ?
C903 C904 1.3715 . ?
C903 H903 0.9500 . ?
C904 C905 1.3659 . ?
C904 H904 0.9500 . ?
C905 C906 1.3784 . ?
C905 H905 0.9500 . ?
C906 H906 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C4 108.1(2) . . ?
N2 C1 C202 116.4(6) . . ?
N2 C1 C203 109.0(6) . . ?
C202 C1 C203 111.11(10) . . ?
N2 C1 C204 97.6(6) . . ?
C202 C1 C204 111.06(10) . . ?
C203 C1 C204 110.99(10) . . ?
N2 C1 C2 106.4(2) . . ?
C4 C1 C2 110.96(10) . . ?
N2 C1 C3 109.7(2) . . ?
C4 C1 C3 110.93(10) . . ?
C2 C1 C3 110.63(10) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C202 H20A 109.5 . . ?
C1 C202 H20B 109.5 . . ?
H20A C202 H20B 109.5 . . ?
C1 C202 H20C 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
C1 C203 H20D 109.5 . . ?
C1 C203 H20E 109.5 . . ?
H20D C203 H20E 109.5 . . ?
C1 C203 H20F 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
C1 C204 H20G 109.5 . . ?
C1 C204 H20H 109.5 . . ?
H20G C204 H20H 109.5 . . ?
C1 C204 H20I 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
N3 C5 C6 107.7(3) . . ?
N3 C5 C206 117.7(6) . . ?
N3 C5 C208 110.3(6) . . ?
C206 C5 C208 111.13(10) . . ?
N3 C5 C207 94.6(6) . . ?
C206 C5 C207 111.05(10) . . ?
C208 C5 C207 110.99(10) . . ?
N3 C5 C8 107.9(2) . . ?
C6 C5 C8 111.05(10) . . ?
N3 C5 C7 108.6(2) . . ?
C6 C5 C7 110.89(10) . . ?
C8 C5 C7 110.65(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C206 H20J 109.5 . . ?
C5 C206 H20K 109.5 . . ?
H20J C206 H20K 109.5 . . ?
C5 C206 H20L 109.5 . . ?
H20J C206 H20L 109.5 . . ?
H20K C206 H20L 109.5 . . ?
C5 C207 H20M 109.5 . . ?
C5 C207 H20N 109.5 . . ?
H20M C207 H20N 109.5 . . ?
C5 C207 H20O 109.5 . . ?
H20M C207 H20O 109.5 . . ?
H20N C207 H20O 109.5 . . ?
C5 C208 H20P 109.5 . . ?
C5 C208 H20Q 109.5 . . ?
H20P C208 H20Q 109.5 . . ?
C5 C208 H20R 109.5 . . ?
H20P C208 H20R 109.5 . . ?
H20Q C208 H20R 109.5 . . ?
N1 C9 C10 112.6(3) . . ?
N1 C9 C11 108.7(3) . . ?
C10 C9 C11 110.6(3) . . ?
N1 C9 C12 107.3(3) . . ?
C10 C9 C12 109.4(3) . . ?
C11 C9 C12 108.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C14 113.0(3) . . ?
N4 C13 C15 107.0(3) . . ?
C14 C13 C15 112.2(4) . . ?
N4 C13 C16 108.0(3) . . ?
C14 C13 C16 109.0(4) . . ?
C15 C13 C16 107.6(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C219 105.8(7) . . ?
N5 C17 C220 103.9(8) . . ?
C219 C17 C220 111.19(9) . . ?
N5 C17 C218 92.8(8) . . ?
C219 C17 C218 111.18(10) . . ?
C220 C17 C218 127.6(8) . . ?
N5 C17 C20 109.9(2) . . ?
N5 C17 C19 109.4(2) . . ?
C20 C17 C19 110.96(9) . . ?
N5 C17 C18 108.5(3) . . ?
C20 C17 C18 107.1(3) . . ?
C19 C17 C18 110.84(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20S 109.5 . . ?
C17 C20 H20T 109.5 . . ?
H20S C20 H20T 109.5 . . ?
C17 C20 H20U 109.5 . . ?
H20S C20 H20U 109.5 . . ?
H20T C20 H20U 109.5 . . ?
C17 C218 H21A 109.5 . . ?
C17 C218 H21B 109.5 . . ?
H21A C218 H21B 109.5 . . ?
C17 C218 H21C 109.5 . . ?
H21A C218 H21C 109.5 . . ?
H21B C218 H21C 109.5 . . ?
C17 C219 H21D 109.5 . . ?
C17 C219 H21E 109.5 . . ?
H21D C219 H21E 109.5 . . ?
C17 C219 H21F 109.5 . . ?
H21D C219 H21F 109.5 . . ?
H21E C219 H21F 109.5 . . ?
C17 C220 H22A 109.5 . . ?
C17 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
C17 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
N6 C21 C24 110.8(3) . . ?
N6 C21 C22 108.4(3) . . ?
C24 C21 C22 110.4(4) . . ?
N6 C21 C23 108.0(3) . . ?
C24 C21 C23 108.8(4) . . ?
C22 C21 C23 110.4(4) . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
H22D C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N9 C25 C26 108.3(3) . . ?
N9 C25 C27 108.2(3) . . ?
C26 C25 C27 109.7(3) . . ?
N9 C25 C28 111.6(3) . . ?
C26 C25 C28 109.7(3) . . ?
C27 C25 C28 109.3(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C29 C232 115.1(5) . . ?
N8 C29 C230 109.4(5) . . ?
C232 C29 C230 111.22(10) . . ?
N8 C29 C32 110.0(2) . . ?
N8 C29 C231 98.3(5) . . ?
C232 C29 C231 111.13(10) . . ?
C230 C29 C231 111.05(10) . . ?
N8 C29 C30 109.1(2) . . ?
C32 C29 C30 110.88(10) . . ?
N8 C29 C31 105.5(2) . . ?
C32 C29 C31 110.69(10) . . ?
C30 C29 C31 110.56(10) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C230 H23D 109.5 . . ?
C29 C230 H23E 109.5 . . ?
H23D C230 H23E 109.5 . . ?
C29 C230 H23F 109.5 . . ?
H23D C230 H23F 109.5 . . ?
H23E C230 H23F 109.5 . . ?
C29 C231 H23G 109.5 . . ?
C29 C231 H23H 109.5 . . ?
H23G C231 H23H 109.5 . . ?
C29 C231 H23I 109.5 . . ?
H23G C231 H23I 109.5 . . ?
H23H C231 H23I 109.5 . . ?
C29 C232 H23J 109.5 . . ?
C29 C232 H23K 109.5 . . ?
H23J C232 H23K 109.5 . . ?
C29 C232 H23L 109.5 . . ?
H23J C232 H23L 109.5 . . ?
H23K C232 H23L 109.5 . . ?
N7 C33 C36 113.4(3) . . ?
N7 C33 C34 107.4(3) . . ?
C36 C33 C34 110.7(4) . . ?
N7 C33 C35 108.6(3) . . ?
C36 C33 C35 108.8(4) . . ?
C34 C33 C35 107.7(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N10 C37 C300 107.5(3) . . ?
N10 C37 C39 108.1(3) . . ?
C300 C37 C39 109.0(3) . . ?
N10 C37 C38 112.6(3) . . ?
C300 C37 C38 110.0(3) . . ?
C39 C37 C38 109.4(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C300 H30D 109.5 . . ?
C37 C300 H30E 109.5 . . ?
H30D C300 H30E 109.5 . . ?
C37 C300 H30F 109.5 . . ?
H30D C300 H30F 109.5 . . ?
H30E C300 H30F 109.5 . . ?
N12 C41 C43 107.8(3) . . ?
N12 C41 C42 107.8(3) . . ?
C43 C41 C42 110.3(3) . . ?
N12 C41 C44 110.7(3) . . ?
C43 C41 C44 110.1(3) . . ?
C42 C41 C44 110.1(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N11 C45 C47 107.7(3) . . ?
N11 C45 C48 107.6(3) . . ?
C47 C45 C48 111.5(4) . . ?
N11 C45 C46 110.1(3) . . ?
C47 C45 C46 109.4(3) . . ?
C48 C45 C46 110.5(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N15 C49 C52 108.8(3) . . ?
N15 C49 C51 108.3(3) . . ?
C52 C49 C51 110.9(4) . . ?
N15 C49 C50 111.6(3) . . ?
C52 C49 C50 108.9(3) . . ?
C51 C49 C50 108.4(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N14 C53 C54A 111.2(3) . . ?
N14 C53 C56A 108.7(3) . . ?
C54A C53 C56A 111.28(10) . . ?
N14 C53 C54 113.3(3) . . ?
N14 C53 C56 113.2(3) . . ?
C54 C53 C56 111.04(10) . . ?
N14 C53 C55A 103.7(3) . . ?
C54A C53 C55A 110.99(10) . . ?
C56A C53 C55A 110.74(10) . . ?
N14 C53 C55 97.0(4) . . ?
C54 C53 C55 110.75(10) . . ?
C56 C53 C55 110.71(10) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C54A H54D 109.5 . . ?
C53 C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C53 C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53 C55A H55D 109.5 . . ?
C53 C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
C53 C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C53 C56A H56D 109.5 . . ?
C53 C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C53 C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
N13 C57 C59 107.5(3) . . ?
N13 C57 C60 112.7(3) . . ?
C59 C57 C60 110.4(4) . . ?
N13 C57 C58 108.3(3) . . ?
C59 C57 C58 107.7(3) . . ?
C60 C57 C58 110.0(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N16 C61 C64 107.8(3) . . ?
N16 C61 C63 108.6(3) . . ?
C64 C61 C63 108.7(3) . . ?
N16 C61 C62 112.7(3) . . ?
C64 C61 C62 110.4(4) . . ?
C63 C61 C62 108.6(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N18 C65 C66 108.0(3) . . ?
N18 C65 C68 108.4(3) . . ?
C66 C65 C68 111.2(3) . . ?
N18 C65 C67 109.0(3) . . ?
C66 C65 C67 110.7(4) . . ?
C68 C65 C67 109.6(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N17 C69 C71 109.3(3) . . ?
N17 C69 C72 107.5(3) . . ?
C71 C69 C72 114.2(5) . . ?
N17 C69 C70 108.4(3) . . ?
C71 C69 C70 109.2(5) . . ?
C72 C69 C70 108.1(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C78 117.6(4) . . ?
C74 C73 C79 121.1(3) . . ?
C78 C73 C79 121.3(4) . . ?
C73 C79 H79A 109.5 . . ?
C73 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C73 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C78 C73 121.2(4) . . ?
C77 C78 H78 119.4 . . ?
C73 C78 H78 119.4 . . ?
C77 C76 C75 119.8(4) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C73 C74 C75 121.4(4) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C76 C75 C74 119.7(4) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C76 C77 C78 120.2(4) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C9 N1 P1 143.7(3) . . ?
C1 N2 P2 129.56(19) . . ?
C1 N2 P1 131.4(2) . . ?
P2 N2 P1 96.64(14) . . ?
C5 N3 P2 132.3(2) . . ?
C5 N3 P1 129.7(2) . . ?
P2 N3 P1 96.89(14) . . ?
C13 N4 P2 138.6(3) . . ?
C17 N5 P3 127.8(2) . . ?
C17 N5 P4 126.96(19) . . ?
P3 N5 P4 98.15(16) . . ?
C21 N6 P3 130.7(2) . . ?
C21 N6 P4 130.1(2) . . ?
P3 N6 P4 99.13(16) . . ?
C33 N7 P5 144.4(2) . . ?
C29 N8 P5 131.05(19) . . ?
C29 N8 P6 131.91(19) . . ?
P5 N8 P6 97.00(14) . . ?
C25 N9 P6 130.2(2) . . ?
C25 N9 P5 129.7(2) . . ?
P6 N9 P5 96.60(13) . . ?
C37 N10 P6 139.3(2) . . ?
C45 N11 P8 130.5(2) . . ?
C45 N11 P7 130.3(2) . . ?
P8 N11 P7 99.18(14) . . ?
C41 N12 P8 124.1(2) . . ?
C41 N12 P7 124.4(2) . . ?
P8 N12 P7 97.75(14) . . ?
C57 N13 P9 143.1(2) . . ?
C53 N14 P10 131.38(18) . . ?
C53 N14 P9 131.24(19) . . ?
P10 N14 P9 97.11(13) . . ?
C49 N15 P9 130.1(2) . . ?
C49 N15 P10 130.1(2) . . ?
P9 N15 P10 96.87(13) . . ?
C61 N16 P10 142.4(2) . . ?
C69 N17 P11 129.2(2) . . ?
C69 N17 P12 130.0(2) . . ?
P11 N17 P12 99.41(14) . . ?
C65 N18 P12 131.3(2) . . ?
C65 N18 P11 129.5(2) . . ?
P12 N18 P11 99.09(14) . . ?
N1 P1 N3 125.99(14) . . ?
N1 P1 N2 125.75(15) . . ?
N3 P1 N2 82.54(13) . . ?
N1 P1 Se1 106.72(11) . . ?
N3 P1 Se1 104.20(9) . . ?
N2 P1 Se1 108.54(9) . . ?
N1 P1 P2 146.71(11) . . ?
N3 P1 P2 41.46(9) . . ?
N2 P1 P2 41.67(9) . . ?
Se1 P1 P2 106.52(4) . . ?
N4 P2 N3 124.95(15) . . ?
N4 P2 N2 126.04(16) . . ?
N3 P2 N2 82.73(13) . . ?
N4 P2 Se2 106.29(11) . . ?
N3 P2 Se2 106.47(9) . . ?
N2 P2 Se2 107.64(9) . . ?
N4 P2 P1 146.19(11) . . ?
N3 P2 P1 41.65(9) . . ?
N2 P2 P1 41.69(9) . . ?
Se2 P2 P1 107.49(4) . . ?
N6 P3 N5 81.40(14) . . ?
N6 P3 Se2 105.16(11) . . ?
N5 P3 Se2 99.43(11) . . ?
N6 P3 P4 40.52(10) . . ?
N5 P3 P4 40.93(10) . . ?
Se2 P3 P4 107.94(4) . . ?
N6 P4 N5 81.22(14) . . ?
N6 P4 Se3 105.49(11) . . ?
N5 P4 Se3 101.16(11) . . ?
N6 P4 P3 40.35(10) . . ?
N5 P4 P3 40.92(10) . . ?
Se3 P4 P3 109.31(4) . . ?
N7 P5 N8 124.51(15) . . ?
N7 P5 N9 126.16(15) . . ?
N8 P5 N9 82.93(13) . . ?
N7 P5 Se3 106.96(11) . . ?
N8 P5 Se3 104.93(10) . . ?
N9 P5 Se3 108.33(9) . . ?
N7 P5 P6 144.04(11) . . ?
N8 P5 P6 41.59(9) . . ?
N9 P5 P6 41.58(9) . . ?
Se3 P5 P6 108.91(4) . . ?
N10 P6 N9 125.85(15) . . ?
N10 P6 N8 124.64(15) . . ?
N9 P6 N8 82.98(13) . . ?
N10 P6 Se4 105.73(11) . . ?
N9 P6 Se4 108.96(9) . . ?
N8 P6 Se4 106.28(10) . . ?
N10 P6 P5 143.92(11) . . ?
N9 P6 P5 41.82(9) . . ?
N8 P6 P5 41.41(9) . . ?
Se4 P6 P5 110.28(4) . . ?
N11 P7 N12 81.35(12) . . ?
N11 P7 Se4 104.38(9) . . ?
N12 P7 Se4 99.60(9) . . ?
N11 P7 P8 40.39(9) . . ?
N12 P7 P8 41.03(9) . . ?
Se4 P7 P8 107.69(4) . . ?
N11 P8 N12 81.59(13) . . ?
N11 P8 Se5 104.75(9) . . ?
N12 P8 Se5 99.22(9) . . ?
N11 P8 P7 40.43(9) . . ?
N12 P8 P7 41.23(9) . . ?
Se5 P8 P7 107.73(4) . . ?
N13 P9 N14 126.12(15) . . ?
N13 P9 N15 125.29(15) . . ?
N14 P9 N15 82.73(12) . . ?
N13 P9 Se5 106.18(11) . . ?
N14 P9 Se5 104.90(10) . . ?
N15 P9 Se5 108.86(10) . . ?
N13 P9 P10 145.16(11) . . ?
N14 P9 P10 41.43(9) . . ?
N15 P9 P10 41.64(8) . . ?
Se5 P9 P10 108.63(4) . . ?
N16 P10 N14 123.96(15) . . ?
N16 P10 N15 126.42(15) . . ?
N14 P10 N15 82.62(12) . . ?
N16 P10 Se6 105.92(11) . . ?
N14 P10 Se6 107.64(10) . . ?
N15 P10 Se6 107.89(10) . . ?
N16 P10 P9 144.19(11) . . ?
N14 P10 P9 41.46(8) . . ?
N15 P10 P9 41.49(9) . . ?
Se6 P10 P9 109.85(4) . . ?
N17 P11 N18 80.68(13) . . ?
N17 P11 Se6 103.40(11) . . ?
N18 P11 Se6 104.11(10) . . ?
N17 P11 P12 40.31(9) . . ?
N18 P11 P12 40.44(9) . . ?
Se6 P11 P12 110.07(4) . . ?
N17 P12 N18 80.67(13) . . ?
N17 P12 Se1 101.71(10) . . ?
N18 P12 Se1 104.73(10) . . ?
N17 P12 P11 40.27(10) . . ?
N18 P12 P11 40.47(9) . . ?
Se1 P12 P11 109.33(4) . . ?
P1 Se1 P12 99.37(3) . . ?
P2 Se2 P3 100.25(3) . . ?
P5 Se3 P4 99.11(3) . . ?
P6 Se4 P7 100.81(3) . . ?
P9 Se5 P8 101.07(3) . . ?
P10 Se6 P11 97.95(3) . . ?
C91A C90 C93 122.3(8) . 2_756 ?
C91 C90 C93 122.3(8) . 2_756 ?
C91 C90 H90 118.8 . . ?
C93 C90 H90 118.8 2_756 . ?
C91 C93 C90 121.3(10) . 2_756 ?
C91 C93 H93 119.3 . . ?
C90 C93 H93 119.3 2_756 . ?
C93 C91 C90 116.3(11) . . ?
C93 C91 C92 119.9(11) . . ?
C90 C91 C92 123.7(9) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 C91A C90 116.3(11) . . ?
C93 C91A H91A 121.8 . . ?
C90 C91A H91A 121.8 . . ?
C100 C104 C105 120.8(9) . . ?
C100 C104 H104 119.6 . . ?
C105 C104 H104 119.6 . . ?
C102 C103 C105 118.8(8) . . ?
C102 C103 H103 120.6 . . ?
C105 C103 H103 120.6 . . ?
C104 C105 C103 120.1(8) . . ?
C104 C105 C106 117.5(9) . . ?
C103 C105 C106 122.4(8) . . ?
C103 C102 C101 119.3(9) . . ?
C103 C102 H102 120.4 . . ?
C101 C102 H102 120.4 . . ?
C100 C101 C102 121.3(10) . . ?
C100 C101 H101 119.3 . . ?
C102 C101 H101 119.3 . . ?
C104 C100 C101 119.8(9) . . ?
C104 C100 H100 120.1 . . ?
C101 C100 H100 120.1 . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C105 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 C307 120.9(5) . . ?
C306 C301 C307 119.1(5) . . ?
C301 C302 C304 120.0 . . ?
C301 C302 H302 120.0 . . ?
C304 C302 H302 120.0 . . ?
C303 C304 C302 120.0 . . ?
C303 C304 H304 120.0 . . ?
C302 C304 H304 120.0 . . ?
C304 C303 C305 120.0 . . ?
C304 C303 H303 120.0 . . ?
C305 C303 H303 120.0 . . ?
C303 C305 C306 120.0 . . ?
C303 C305 H305 120.0 . . ?
C306 C305 H305 120.0 . . ?
C305 C306 C301 120.0 . . ?
C305 C306 H306 120.0 . . ?
C301 C306 H306 120.0 . . ?
C301 C307 H30G 109.5 . . ?
C301 C307 H30H 109.5 . . ?
H30G C307 H30H 109.5 . . ?
C301 C307 H30I 109.5 . . ?
H30G C307 H30I 109.5 . . ?
H30H C307 H30I 109.5 . . ?
C901 C900 H90A 109.5 . . ?
C901 C900 H90B 109.5 . . ?
H90A C900 H90B 109.5 . . ?
C901 C900 H90C 109.5 . . ?
H90A C900 H90C 109.5 . . ?
H90B C900 H90C 109.5 . . ?
C902 C901 C906 117.5 . . ?
C902 C901 C900 121.1 . . ?
C906 C901 C900 121.4 . . ?
C901 C902 C903 121.4 . . ?
C901 C902 H902 119.3 . . ?
C903 C902 H902 119.3 . . ?
C904 C903 C902 119.9 . . ?
C904 C903 H903 120.1 . . ?
C902 C903 H903 120.1 . . ?
C905 C904 C903 119.8 . . ?
C905 C904 H904 120.1 . . ?
C903 C904 H904 120.1 . . ?
C904 C905 C906 120.0 . . ?
C904 C905 H905 120.0 . . ?
C906 C905 H905 120.0 . . ?
C905 C906 C901 121.3 . . ?
C905 C906 H906 119.3 . . ?
C901 C906 H906 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C74 C73 C78 C77 -1.5(7) . . . . ?
C79 C73 C78 C77 179.2(4) . . . . ?
C78 C73 C74 C75 0.9(7) . . . . ?
C79 C73 C74 C75 -179.9(4) . . . . ?
C77 C76 C75 C74 -0.7(8) . . . . ?
C73 C74 C75 C76 0.2(8) . . . . ?
C75 C76 C77 C78 0.0(8) . . . . ?
C73 C78 C77 C76 1.1(8) . . . . ?
C10 C9 N1 P1 -10.4(6) . . . . ?
C11 C9 N1 P1 112.4(4) . . . . ?
C12 C9 N1 P1 -130.9(4) . . . . ?
C4 C1 N2 P2 -148.7(2) . . . . ?
C202 C1 N2 P2 14.7(6) . . . . ?
C203 C1 N2 P2 141.2(6) . . . . ?
C204 C1 N2 P2 -103.4(6) . . . . ?
C2 C1 N2 P2 -29.5(3) . . . . ?
C3 C1 N2 P2 90.2(3) . . . . ?
C4 C1 N2 P1 53.2(3) . . . . ?
C202 C1 N2 P1 -143.4(6) . . . . ?
C203 C1 N2 P1 -16.8(6) . . . . ?
C204 C1 N2 P1 98.5(6) . . . . ?
C2 C1 N2 P1 172.5(2) . . . . ?
C3 C1 N2 P1 -67.8(3) . . . . ?
C6 C5 N3 P2 47.1(3) . . . . ?
C206 C5 N3 P2 -147.7(6) . . . . ?
C208 C5 N3 P2 -18.8(7) . . . . ?
C207 C5 N3 P2 95.6(6) . . . . ?
C8 C5 N3 P2 167.0(3) . . . . ?
C7 C5 N3 P2 -73.0(3) . . . . ?
C6 C5 N3 P1 -147.8(3) . . . . ?
C206 C5 N3 P1 17.4(7) . . . . ?
C208 C5 N3 P1 146.3(6) . . . . ?
C207 C5 N3 P1 -99.3(6) . . . . ?
C8 C5 N3 P1 -27.9(3) . . . . ?
C7 C5 N3 P1 92.0(3) . . . . ?
C14 C13 N4 P2 0.8(6) . . . . ?
C15 C13 N4 P2 -123.2(5) . . . . ?
C16 C13 N4 P2 121.3(4) . . . . ?
C219 C17 N5 P3 138.1(5) . . . . ?
C220 C17 N5 P3 20.9(7) . . . . ?
C218 C17 N5 P3 -108.9(6) . . . . ?
C20 C17 N5 P3 -157.8(3) . . . . ?
C19 C17 N5 P3 -35.8(3) . . . . ?
C18 C17 N5 P3 85.3(3) . . . . ?
C219 C17 N5 P4 -5.7(6) . . . . ?
C220 C17 N5 P4 -122.9(7) . . . . ?
C218 C17 N5 P4 107.3(6) . . . . ?
C20 C17 N5 P4 58.4(3) . . . . ?
C19 C17 N5 P4 -179.6(2) . . . . ?
C18 C17 N5 P4 -58.5(3) . . . . ?
C24 C21 N6 P3 85.6(4) . . . . ?
C22 C21 N6 P3 -35.7(5) . . . . ?
C23 C21 N6 P3 -155.3(3) . . . . ?
C24 C21 N6 P4 -92.6(4) . . . . ?
C22 C21 N6 P4 146.1(3) . . . . ?
C23 C21 N6 P4 26.5(5) . . . . ?
C36 C33 N7 P5 1.2(7) . . . . ?
C34 C33 N7 P5 123.9(5) . . . . ?
C35 C33 N7 P5 -119.8(5) . . . . ?
C232 C29 N8 P5 -26.8(5) . . . . ?
C230 C29 N8 P5 -152.8(5) . . . . ?
C32 C29 N8 P5 151.3(3) . . . . ?
C231 C29 N8 P5 91.3(5) . . . . ?
C30 C29 N8 P5 29.5(3) . . . . ?
C31 C29 N8 P5 -89.3(3) . . . . ?
C232 C29 N8 P6 150.3(5) . . . . ?
C230 C29 N8 P6 24.3(5) . . . . ?
C32 C29 N8 P6 -31.6(3) . . . . ?
C231 C29 N8 P6 -91.6(5) . . . . ?
C30 C29 N8 P6 -153.4(3) . . . . ?
C31 C29 N8 P6 87.8(3) . . . . ?
C26 C25 N9 P6 -166.6(3) . . . . ?
C27 C25 N9 P6 -47.8(4) . . . . ?
C28 C25 N9 P6 72.5(4) . . . . ?
C26 C25 N9 P5 39.6(4) . . . . ?
C27 C25 N9 P5 158.4(3) . . . . ?
C28 C25 N9 P5 -81.3(4) . . . . ?
C300 C37 N10 P6 127.2(4) . . . . ?
C39 C37 N10 P6 -115.2(4) . . . . ?
C38 C37 N10 P6 5.9(6) . . . . ?
C47 C45 N11 P8 25.9(4) . . . . ?
C48 C45 N11 P8 146.2(3) . . . . ?
C46 C45 N11 P8 -93.3(4) . . . . ?
C47 C45 N11 P7 -154.8(3) . . . . ?
C48 C45 N11 P7 -34.5(5) . . . . ?
C46 C45 N11 P7 86.0(4) . . . . ?
C43 C41 N12 P8 56.4(4) . . . . ?
C42 C41 N12 P8 175.5(2) . . . . ?
C44 C41 N12 P8 -64.0(3) . . . . ?
C43 C41 N12 P7 -172.3(2) . . . . ?
C42 C41 N12 P7 -53.2(4) . . . . ?
C44 C41 N12 P7 67.2(4) . . . . ?
C59 C57 N13 P9 -127.7(4) . . . . ?
C60 C57 N13 P9 -5.8(6) . . . . ?
C58 C57 N13 P9 116.1(4) . . . . ?
C54A C53 N14 P10 42.9(4) . . . . ?
C56A C53 N14 P10 165.7(3) . . . . ?
C54 C53 N14 P10 -155.2(4) . . . . ?
C56 C53 N14 P10 -27.6(5) . . . . ?
C55A C53 N14 P10 -76.4(3) . . . . ?
C55 C53 N14 P10 88.6(4) . . . . ?
C54A C53 N14 P9 -144.5(3) . . . . ?
C56A C53 N14 P9 -21.7(4) . . . . ?
C54 C53 N14 P9 17.4(5) . . . . ?
C56 C53 N14 P9 145.0(4) . . . . ?
C55A C53 N14 P9 96.2(3) . . . . ?
C55 C53 N14 P9 -98.8(4) . . . . ?
C52 C49 N15 P9 46.9(5) . . . . ?
C51 C49 N15 P9 167.5(3) . . . . ?
C50 C49 N15 P9 -73.2(4) . . . . ?
C52 C49 N15 P10 -157.3(3) . . . . ?
C51 C49 N15 P10 -36.7(5) . . . . ?
C50 C49 N15 P10 82.5(4) . . . . ?
C64 C61 N16 P10 -119.4(4) . . . . ?
C63 C61 N16 P10 123.1(4) . . . . ?
C62 C61 N16 P10 2.7(7) . . . . ?
C71 C69 N17 P11 28.6(6) . . . . ?
C72 C69 N17 P11 -95.8(4) . . . . ?
C70 C69 N17 P11 147.6(3) . . . . ?
C71 C69 N17 P12 -135.1(5) . . . . ?
C72 C69 N17 P12 100.4(4) . . . . ?
C70 C69 N17 P12 -16.2(5) . . . . ?
C66 C65 N18 P12 144.6(3) . . . . ?
C68 C65 N18 P12 24.1(4) . . . . ?
C67 C65 N18 P12 -95.1(4) . . . . ?
C66 C65 N18 P11 -31.2(4) . . . . ?
C68 C65 N18 P11 -151.7(3) . . . . ?
C67 C65 N18 P11 89.1(4) . . . . ?
C9 N1 P1 N3 61.9(5) . . . . ?
C9 N1 P1 N2 -47.1(5) . . . . ?
C9 N1 P1 Se1 -175.8(4) . . . . ?
C9 N1 P1 P2 7.4(6) . . . . ?
C5 N3 P1 N1 53.5(3) . . . . ?
P2 N3 P1 N1 -137.59(16) . . . . ?
C5 N3 P1 N2 -177.3(3) . . . . ?
P2 N3 P1 N2 -8.31(12) . . . . ?
C5 N3 P1 Se1 -69.9(2) . . . . ?
P2 N3 P1 Se1 99.00(10) . . . . ?
C5 N3 P1 P2 -168.9(3) . . . . ?
C1 N2 P1 N1 -59.1(3) . . . . ?
P2 N2 P1 N1 137.77(15) . . . . ?
C1 N2 P1 N3 171.4(3) . . . . ?
P2 N2 P1 N3 8.28(12) . . . . ?
C1 N2 P1 Se1 68.9(2) . . . . ?
P2 N2 P1 Se1 -94.26(10) . . . . ?
C1 N2 P1 P2 163.1(3) . . . . ?
C13 N4 P2 N3 -64.2(5) . . . . ?
C13 N4 P2 N2 44.3(5) . . . . ?
C13 N4 P2 Se2 171.4(4) . . . . ?
C13 N4 P2 P1 -10.7(6) . . . . ?
C5 N3 P2 N4 -53.8(3) . . . . ?
P1 N3 P2 N4 137.70(16) . . . . ?
C5 N3 P2 N2 176.8(3) . . . . ?
P1 N3 P2 N2 8.31(12) . . . . ?
C5 N3 P2 Se2 70.5(3) . . . . ?
P1 N3 P2 Se2 -98.00(10) . . . . ?
C5 N3 P2 P1 168.5(3) . . . . ?
C1 N2 P2 N4 59.7(3) . . . . ?
P1 N2 P2 N4 -136.72(16) . . . . ?
C1 N2 P2 N3 -171.9(3) . . . . ?
P1 N2 P2 N3 -8.30(12) . . . . ?
C1 N2 P2 Se2 -66.9(2) . . . . ?
P1 N2 P2 Se2 96.73(10) . . . . ?
C1 N2 P2 P1 -163.6(3) . . . . ?
C21 N6 P3 N5 -176.1(3) . . . . ?
P4 N6 P3 N5 2.52(15) . . . . ?
C21 N6 P3 Se2 -78.6(3) . . . . ?
P4 N6 P3 Se2 100.03(12) . . . . ?
C21 N6 P3 P4 -178.7(4) . . . . ?
C17 N5 P3 N6 -154.0(3) . . . . ?
P4 N5 P3 N6 -2.50(14) . . . . ?
C17 N5 P3 Se2 101.9(3) . . . . ?
P4 N5 P3 Se2 -106.57(12) . . . . ?
C17 N5 P3 P4 -151.5(4) . . . . ?
C21 N6 P4 N5 176.1(3) . . . . ?
P3 N6 P4 N5 -2.53(15) . . . . ?
C21 N6 P4 Se3 76.9(3) . . . . ?
P3 N6 P4 Se3 -101.76(12) . . . . ?
C21 N6 P4 P3 178.7(4) . . . . ?
C17 N5 P4 N6 154.4(3) . . . . ?
P3 N5 P4 N6 2.50(14) . . . . ?
C17 N5 P4 Se3 -101.5(3) . . . . ?
P3 N5 P4 Se3 106.67(12) . . . . ?
C17 N5 P4 P3 151.9(4) . . . . ?
C33 N7 P5 N8 71.4(5) . . . . ?
C33 N7 P5 N9 -37.1(5) . . . . ?
C33 N7 P5 Se3 -166.1(4) . . . . ?
C33 N7 P5 P6 18.1(6) . . . . ?
C29 N8 P5 N7 43.0(3) . . . . ?
P6 N8 P5 N7 -134.83(16) . . . . ?
C29 N8 P5 N9 172.5(3) . . . . ?
P6 N8 P5 N9 -5.33(13) . . . . ?
C29 N8 P5 Se3 -80.3(3) . . . . ?
P6 N8 P5 Se3 101.82(10) . . . . ?
C29 N8 P5 P6 177.8(3) . . . . ?
C25 N9 P5 N7 -66.4(3) . . . . ?
P6 N9 P5 N7 133.39(16) . . . . ?
C25 N9 P5 N8 165.5(3) . . . . ?
P6 N9 P5 N8 5.33(13) . . . . ?
C25 N9 P5 Se3 62.1(3) . . . . ?
P6 N9 P5 Se3 -98.11(10) . . . . ?
C25 N9 P5 P6 160.2(3) . . . . ?
C37 N10 P6 N9 43.3(5) . . . . ?
C37 N10 P6 N8 -65.2(5) . . . . ?
C37 N10 P6 Se4 171.6(4) . . . . ?
C37 N10 P6 P5 -12.0(5) . . . . ?
C25 N9 P6 N10 66.5(3) . . . . ?
P5 N9 P6 N10 -133.46(16) . . . . ?
C25 N9 P6 N8 -165.3(3) . . . . ?
P5 N9 P6 N8 -5.31(13) . . . . ?
C25 N9 P6 Se4 -60.5(3) . . . . ?
P5 N9 P6 Se4 99.54(10) . . . . ?
C25 N9 P6 P5 -160.0(3) . . . . ?
C29 N8 P6 N10 -43.2(3) . . . . ?
P5 N8 P6 N10 134.56(16) . . . . ?
C29 N8 P6 N9 -172.5(3) . . . . ?
P5 N8 P6 N9 5.35(13) . . . . ?
C29 N8 P6 Se4 79.8(3) . . . . ?
P5 N8 P6 Se4 -102.41(11) . . . . ?
C29 N8 P6 P5 -177.8(3) . . . . ?
C45 N11 P7 N12 -176.7(3) . . . . ?
P8 N11 P7 N12 2.77(13) . . . . ?
C45 N11 P7 Se4 -78.9(3) . . . . ?
P8 N11 P7 Se4 100.54(11) . . . . ?
C45 N11 P7 P8 -179.5(4) . . . . ?
C41 N12 P7 N11 -143.8(3) . . . . ?
P8 N12 P7 N11 -2.73(13) . . . . ?
C41 N12 P7 Se4 113.0(2) . . . . ?
P8 N12 P7 Se4 -105.97(10) . . . . ?
C41 N12 P7 P8 -141.1(3) . . . . ?
C45 N11 P8 N12 176.7(3) . . . . ?
P7 N11 P8 N12 -2.78(13) . . . . ?
C45 N11 P8 Se5 79.3(3) . . . . ?
P7 N11 P8 Se5 -100.17(11) . . . . ?
C45 N11 P8 P7 179.5(4) . . . . ?
C41 N12 P8 N11 144.0(3) . . . . ?
P7 N12 P8 N11 2.73(13) . . . . ?
C41 N12 P8 Se5 -112.3(2) . . . . ?
P7 N12 P8 Se5 106.43(10) . . . . ?
C41 N12 P8 P7 141.2(3) . . . . ?
C57 N13 P9 N14 60.2(5) . . . . ?
C57 N13 P9 N15 -48.8(5) . . . . ?
C57 N13 P9 Se5 -176.9(4) . . . . ?
C57 N13 P9 P10 5.4(6) . . . . ?
C53 N14 P9 N13 50.5(3) . . . . ?
P10 N14 P9 N13 -135.13(16) . . . . ?
C53 N14 P9 N15 179.3(3) . . . . ?
P10 N14 P9 N15 -6.23(13) . . . . ?
C53 N14 P9 Se5 -73.0(3) . . . . ?
P10 N14 P9 Se5 101.42(11) . . . . ?
C53 N14 P9 P10 -174.4(4) . . . . ?
C49 N15 P9 N13 -62.6(4) . . . . ?
P10 N15 P9 N13 135.84(16) . . . . ?
C49 N15 P9 N14 167.8(3) . . . . ?
P10 N15 P9 N14 6.21(13) . . . . ?
C49 N15 P9 Se5 64.4(3) . . . . ?
P10 N15 P9 Se5 -97.11(11) . . . . ?
C49 N15 P9 P10 161.5(4) . . . . ?
C61 N16 P10 N14 -69.6(5) . . . . ?
C61 N16 P10 N15 38.1(5) . . . . ?
C61 N16 P10 Se6 165.5(4) . . . . ?
C61 N16 P10 P9 -17.2(6) . . . . ?
C53 N14 P10 N16 -50.0(3) . . . . ?
P9 N14 P10 N16 135.60(15) . . . . ?
C53 N14 P10 N15 -179.4(3) . . . . ?
P9 N14 P10 N15 6.22(13) . . . . ?
C53 N14 P10 Se6 74.1(3) . . . . ?
P9 N14 P10 Se6 -100.28(11) . . . . ?
C53 N14 P10 P9 174.4(4) . . . . ?
C49 N15 P10 N16 65.1(4) . . . . ?
P9 N15 P10 N16 -133.40(16) . . . . ?
C49 N15 P10 N14 -167.8(3) . . . . ?
P9 N15 P10 N14 -6.21(13) . . . . ?
C49 N15 P10 Se6 -61.5(3) . . . . ?
P9 N15 P10 Se6 100.00(11) . . . . ?
C49 N15 P10 P9 -161.5(4) . . . . ?
C69 N17 P11 N18 -170.4(3) . . . . ?
P12 N17 P11 N18 -2.92(14) . . . . ?
C69 N17 P11 Se6 87.2(3) . . . . ?
P12 N17 P11 Se6 -105.33(12) . . . . ?
C69 N17 P11 P12 -167.4(4) . . . . ?
C65 N18 P11 N17 179.7(3) . . . . ?
P12 N18 P11 N17 2.91(14) . . . . ?
C65 N18 P11 Se6 -78.7(3) . . . . ?
P12 N18 P11 Se6 104.51(11) . . . . ?
C65 N18 P11 P12 176.8(4) . . . . ?
C69 N17 P12 N18 170.2(3) . . . . ?
P11 N17 P12 N18 2.92(14) . . . . ?
C69 N17 P12 Se1 -86.5(3) . . . . ?
P11 N17 P12 Se1 106.16(12) . . . . ?
C69 N17 P12 P11 167.3(4) . . . . ?
C65 N18 P12 N17 -179.6(3) . . . . ?
P11 N18 P12 N17 -2.91(14) . . . . ?
C65 N18 P12 Se1 80.6(3) . . . . ?
P11 N18 P12 Se1 -102.66(11) . . . . ?
C65 N18 P12 P11 -176.7(4) . . . . ?
C90 C93 C91 C90 1.7(15) 2_756 . . . ?
C90 C93 C91 C92 178.3(9) 2_756 . . . ?
C93 C90 C91 C93 -1.7(15) 2_756 . . . ?
C93 C90 C91 C92 -178.2(10) 2_756 . . . ?
C90 C93 C91A C90 1.7(15) 2_756 . . . ?
C93 C90 C91A C93 -1.7(15) 2_756 . . . ?
C100 C104 C105 C103 1.2(10) . . . . ?
C100 C104 C105 C106 178.0(7) . . . . ?
C102 C103 C105 C104 0.3(10) . . . . ?
C102 C103 C105 C106 -176.3(7) . . . . ?
C105 C103 C102 C101 -1.3(10) . . . . ?
C103 C102 C101 C100 0.7(10) . . . . ?
C105 C104 C100 C101 -1.8(11) . . . . ?
C102 C101 C100 C104 0.8(11) . . . . ?
C306 C301 C302 C304 0.0 . . . . ?
C307 C301 C302 C304 178.2(7) . . . . ?
C301 C302 C304 C303 0.0 . . . . ?
C302 C304 C303 C305 0.0 . . . . ?
C304 C303 C305 C306 0.0 . . . . ?
C303 C305 C306 C301 0.0 . . . . ?
C302 C301 C306 C305 0.0 . . . . ?
C307 C301 C306 C305 -178.2(7) . . . . ?
C906 C901 C902 C903 0.7 . . . . ?
C900 C901 C902 C903 180.0 . . . . ?
C901 C902 C903 C904 0.5 . . . . ?
C902 C903 C904 C905 -0.9 . . . . ?
C903 C904 C905 C906 0.0 . . . . ?
C904 C905 C906 C901 1.3 . . . . ?
C902 C901 C906 C905 -1.6 . . . . ?
C900 C901 C906 C905 179.1 . . . . ?

_refine_diff_density_max         0.981
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.069

