# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1451642'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Department of Chemistry, Fudan University
China
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H53 B N6 O2 P Y'
_chemical_formula_weight         780.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.883(2)
_cell_length_b                   15.536(3)
_cell_length_c                   26.431(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.581(4)
_cell_angle_gamma                90
_cell_volume                     4045.5(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7533
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.71

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.522
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4474
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24257
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.522
_diffrn_reflns_theta_max         25.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7593
_reflns_number_gt                5345
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²+0.5701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7593
_refine_ls_number_parameters     634
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1337
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.003
_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
Y1 Y 0.57009(3) 0.34695(2) 0.78760(2) 0.03655(14) Uani 1 1 d . . . . .
C1 C 0.6925(5) 0.3722(3) 0.96183(16) 0.0583(12) Uani 1 1 d . . . . .
C2 C 0.6878(5) 0.2841(3) 0.96327(18) 0.0642(13) Uani 1 1 d . . . . .
H2 H 0.704318 0.249465 0.991791 0.077 Uiso 1 1 calc R U . . .
C3 C 0.6542(4) 0.2568(3) 0.91449(16) 0.0539(11) Uani 1 1 d . . . . .
C4 C 0.7264(7) 0.4341(4) 1.0046(2) 0.100(2) Uani 1 1 d . . . . .
H4A H 0.804762 0.467184 0.997601 0.149 Uiso 1 1 calc R U . . .
H4B H 0.745114 0.402634 1.035617 0.149 Uiso 1 1 calc R U . . .
H4C H 0.650914 0.472032 1.007884 0.149 Uiso 1 1 calc R U . . .
C5 C 0.6419(6) 0.1659(3) 0.8973(2) 0.0825(17) Uani 1 1 d . . . . .
H5A H 0.556907 0.142793 0.906262 0.124 Uiso 1 1 calc R U . . .
H5B H 0.715111 0.132811 0.913474 0.124 Uiso 1 1 calc R U . . .
H5C H 0.645574 0.163455 0.861181 0.124 Uiso 1 1 calc R U . . .
C6 C 0.4784(5) 0.5959(3) 0.87183(18) 0.0614(12) Uani 1 1 d . . . . .
C7 C 0.3777(5) 0.6051(3) 0.8333(2) 0.0698(14) Uani 1 1 d . . . . .
H7 H 0.317699 0.650989 0.828446 0.084 Uiso 1 1 calc R U . . .
C8 C 0.3830(4) 0.5336(3) 0.80345(16) 0.0481(10) Uani 1 1 d . . . . .
C9 C 0.5248(7) 0.6580(4) 0.9128(3) 0.105(2) Uani 1 1 d . . . . .
H9A H 0.535411 0.628386 0.944762 0.158 Uiso 1 1 calc R U . . .
H9B H 0.458554 0.702915 0.914574 0.158 Uiso 1 1 calc R U . . .
H9C H 0.610080 0.682661 0.905454 0.158 Uiso 1 1 calc R U . . .
C10 C 0.3030(4) 0.5166(3) 0.75353(17) 0.0615(12) Uani 1 1 d . . . . .
H10A H 0.362680 0.495077 0.729527 0.092 Uiso 1 1 calc R U . . .
H10B H 0.261782 0.569141 0.740943 0.092 Uiso 1 1 calc R U . . .
H10C H 0.233722 0.474769 0.758309 0.092 Uiso 1 1 calc R U . . .
C11 C 0.9023(4) 0.5347(2) 0.85725(18) 0.0502(11) Uani 1 1 d . . . . .
C12 C 0.9659(4) 0.5183(3) 0.81451(19) 0.0567(12) Uani 1 1 d . . . . .
H12 H 1.048741 0.540685 0.806411 0.068 Uiso 1 1 calc R U . . .
C13 C 0.8838(4) 0.4618(3) 0.78529(17) 0.0498(10) Uani 1 1 d . . . . .
C14 C 0.9464(5) 0.5906(3) 0.9012(2) 0.0827(17) Uani 1 1 d . . . . .
H14A H 0.886907 0.639291 0.901898 0.124 Uiso 1 1 calc R U . . .
H14B H 1.037518 0.610048 0.897973 0.124 Uiso 1 1 calc R U . . .
H14C H 0.943366 0.558368 0.932087 0.124 Uiso 1 1 calc R U . . .
C15 C 0.9072(5) 0.4263(3) 0.73470(19) 0.0659(13) Uani 1 1 d . . . . .
H15A H 0.829928 0.392897 0.722237 0.099 Uiso 1 1 calc R U . . .
H15B H 0.986468 0.390367 0.737455 0.099 Uiso 1 1 calc R U . . .
H15C H 0.920472 0.472717 0.711615 0.099 Uiso 1 1 calc R U . . .
P1 P 0.60173(16) 0.40095(11) 0.47749(6) 0.0558(6) Uani 0.755(4) 1 d . . P A 1
C16 C 0.5568(7) 0.4038(5) 0.6641(2) 0.098(2) Uani 0.755(4) 1 d . . P A 1
H16A H 0.593991 0.458583 0.654266 0.118 Uiso 0.755(4) 1 calc R U P A 1
H16B H 0.458926 0.407169 0.657632 0.118 Uiso 0.755(4) 1 calc R U P A 1
C17 C 0.6076(12) 0.3360(6) 0.6314(3) 0.107(3) Uani 0.755(4) 1 d . . P A 1
H17A H 0.575356 0.280970 0.643019 0.129 Uiso 0.755(4) 1 calc R U P A 1
H17B H 0.705848 0.335313 0.636561 0.129 Uiso 0.755(4) 1 calc R U P A 1
C18 C 0.5688(11) 0.3429(7) 0.5750(3) 0.106(3) Uani 0.755(4) 1 d . . P A 1
H18A H 0.476288 0.364036 0.570151 0.127 Uiso 0.755(4) 1 calc R U P A 1
H18B H 0.569967 0.285621 0.560426 0.127 Uiso 0.755(4) 1 calc R U P A 1
C19 C 0.6589(8) 0.4011(5) 0.5454(2) 0.074(2) Uani 0.755(4) 1 d . . P A 1
H19A H 0.752095 0.381132 0.549913 0.089 Uiso 0.755(4) 1 calc R U P A 1
H19B H 0.655974 0.459369 0.558505 0.089 Uiso 0.755(4) 1 calc R U P A 1
C20 C 0.7303(6) 0.4657(4) 0.4491(3) 0.0551(16) Uani 0.755(4) 1 d D . P A 1
C21 C 0.7956(14) 0.5332(8) 0.4745(5) 0.110(4) Uani 0.755(4) 1 d D . P A 1
H21A H 0.775612 0.546225 0.507377 0.132 Uiso 0.755(4) 1 calc R U P A 1
C22 C 0.894(2) 0.5835(13) 0.4505(7) 0.134(7) Uani 0.755(4) 1 d D . P A 1
H22A H 0.944419 0.625120 0.469050 0.161 Uiso 0.755(4) 1 calc R U P A 1
C23 C 0.9137(13) 0.5705(9) 0.4012(5) 0.089(4) Uani 0.755(4) 1 d D . P A 1
H23A H 0.971258 0.606367 0.384640 0.107 Uiso 0.755(4) 1 calc R U P A 1
C24 C 0.8490(9) 0.5051(7) 0.3761(3) 0.067(2) Uani 0.755(4) 1 d D . P A 1
H24A H 0.865221 0.494763 0.342431 0.081 Uiso 0.755(4) 1 calc R U P A 1
C25 C 0.7583(10) 0.4527(6) 0.3995(3) 0.062(2) Uani 0.755(4) 1 d D . P A 1
H25A H 0.715613 0.407855 0.381166 0.074 Uiso 0.755(4) 1 calc R U P A 1
C26 C 0.6484(7) 0.2921(4) 0.4587(2) 0.0488(15) Uani 0.755(4) 1 d D . P A 1
C27 C 0.7783(9) 0.2606(5) 0.4611(3) 0.064(2) Uani 0.755(4) 1 d D . P A 1
H27A H 0.849311 0.295678 0.473802 0.076 Uiso 0.755(4) 1 calc R U P A 1
C28 C 0.8078(12) 0.1763(7) 0.4449(5) 0.070(3) Uani 0.755(4) 1 d D . P A 1
H28A H 0.896133 0.155237 0.447397 0.084 Uiso 0.755(4) 1 calc R U P A 1
C29 C 0.7024(13) 0.1276(8) 0.4257(5) 0.082(4) Uani 0.755(4) 1 d D . P A 1
H29A H 0.718647 0.071813 0.415087 0.099 Uiso 0.755(4) 1 calc R U P A 1
C30 C 0.5738(13) 0.1583(9) 0.4217(7) 0.091(7) Uani 0.755(4) 1 d D . P A 1
H30A H 0.504124 0.124419 0.406699 0.109 Uiso 0.755(4) 1 calc R U P A 1
C31 C 0.5452(11) 0.2381(6) 0.4393(5) 0.075(3) Uani 0.755(4) 1 d D . P A 1
H31A H 0.455471 0.256540 0.438236 0.090 Uiso 0.755(4) 1 calc R U P A 1
C16' C 0.5568(7) 0.4038(5) 0.6641(2) 0.098(2) Uani 0.245(4) 1 d D . P A 2
H16C H 0.512724 0.459592 0.660925 0.118 Uiso 0.245(4) 1 calc R U P A 2
H16D H 0.486606 0.361770 0.654862 0.118 Uiso 0.245(4) 1 calc R U P A 2
C17' C 0.643(3) 0.401(2) 0.6246(8) 0.112(10) Uani 0.245(4) 1 d D U P A 2
H17C H 0.686256 0.345139 0.623858 0.134 Uiso 0.245(4) 1 calc R U P A 2
H17D H 0.713650 0.444284 0.630294 0.134 Uiso 0.245(4) 1 calc R U P A 2
C18' C 0.564(4) 0.418(2) 0.5747(10) 0.121(10) Uani 0.245(4) 1 d D U P A 2
H18C H 0.470818 0.423371 0.582977 0.145 Uiso 0.245(4) 1 calc R U P A 2
H18D H 0.591868 0.474876 0.564887 0.145 Uiso 0.245(4) 1 calc R U P A 2
C19' C 0.556(2) 0.367(2) 0.5267(12) 0.137(12) Uani 0.245(4) 1 d D U P A 2
H19C H 0.519074 0.401917 0.498362 0.165 Uiso 0.245(4) 1 calc R U P A 2
H19D H 0.499574 0.316646 0.529420 0.165 Uiso 0.245(4) 1 calc R U P A 2
C20' C 0.776(3) 0.4228(15) 0.4742(9) 0.108(9) Uani 0.245(4) 1 d D U P A 2
C21' C 0.754(3) 0.4167(19) 0.4216(11) 0.094(9) Uani 0.245(4) 1 d D . P A 2
H21B H 0.709517 0.368344 0.407652 0.113 Uiso 0.245(4) 1 calc R U P A 2
C22' C 0.797(5) 0.482(2) 0.3882(12) 0.091(18) Uani 0.245(4) 1 d D U P A 2
H22B H 0.782598 0.474279 0.353266 0.109 Uiso 0.245(4) 1 calc R U P A 2
C23' C 0.858(6) 0.554(3) 0.4067(16) 0.14(2) Uani 0.245(4) 1 d D . P A 2
H23B H 0.888534 0.596374 0.385332 0.165 Uiso 0.245(4) 1 calc R U P A 2
C24' C 0.872(8) 0.563(3) 0.4577(14) 0.21(5) Uani 0.245(4) 1 d D . P A 2
H24B H 0.896090 0.615953 0.471587 0.256 Uiso 0.245(4) 1 calc R U P A 2
C25' C 0.851(4) 0.494(2) 0.4901(12) 0.107(14) Uani 0.245(4) 1 d D . P A 2
H25B H 0.888469 0.496295 0.523485 0.129 Uiso 0.245(4) 1 calc R U P A 2
P1' P 0.7329(8) 0.3364(6) 0.5185(3) 0.118(4) Uani 0.245(4) 1 d D . P A 2
C26' C 0.699(3) 0.2488(16) 0.4735(10) 0.089(9) Uani 0.245(4) 1 d D U P A 2
C27' C 0.811(3) 0.206(2) 0.4607(11) 0.054(8) Uani 0.245(4) 1 d D U P A 2
H27B H 0.896036 0.224930 0.473779 0.065 Uiso 0.245(4) 1 calc R U P A 2
C28' C 0.804(3) 0.133(2) 0.4285(12) 0.091(12) Uani 0.245(4) 1 d D . P A 2
H28B H 0.881246 0.107417 0.417656 0.109 Uiso 0.245(4) 1 calc R U P A 2
C29' C 0.679(3) 0.104(2) 0.4143(16) 0.076(11) Uani 0.245(4) 1 d D U P A 2
H29B H 0.668969 0.057378 0.391939 0.091 Uiso 0.245(4) 1 calc R U P A 2
C30' C 0.567(3) 0.139(3) 0.432(2) 0.080(17) Uani 0.245(4) 1 d D . P A 2
H30B H 0.484866 0.110046 0.428018 0.096 Uiso 0.245(4) 1 calc R U P A 2
C31' C 0.572(3) 0.218(3) 0.4552(15) 0.106(19) Uani 0.245(4) 1 d D . P A 2
H31B H 0.493859 0.249408 0.458734 0.127 Uiso 0.245(4) 1 calc R U P A 2
C32 C 0.3027(5) 0.3047(3) 0.7940(2) 0.0642(13) Uani 1 1 d . . . . .
H32A H 0.234454 0.341120 0.808394 0.077 Uiso 1 1 calc R U . . .
C33 C 0.3768(5) 0.2397(3) 0.8195(2) 0.0679(14) Uani 1 1 d . . . . .
H33A H 0.368325 0.222640 0.854824 0.081 Uiso 1 1 calc R U . . .
C34 C 0.4427(5) 0.1912(3) 0.7835(2) 0.0659(13) Uani 1 1 d . . . . .
H34A H 0.486596 0.135234 0.789571 0.079 Uiso 1 1 calc R U . . .
C35 C 0.4102(5) 0.2282(3) 0.73643(19) 0.0611(12) Uani 1 1 d . . . . .
H35A H 0.428900 0.202387 0.703888 0.073 Uiso 1 1 calc R U . . .
C36 C 0.3235(5) 0.2978(3) 0.74211(19) 0.0638(13) Uani 1 1 d . . . . .
H36A H 0.272064 0.328391 0.714436 0.077 Uiso 1 1 calc R U . . .
C37 C 0.7701(6) 0.1880(4) 0.7424(2) 0.0870(18) Uani 0.5 1 d . . P B 3
H37A H 0.822798 0.209646 0.715693 0.104 Uiso 0.5 1 calc R U P B 3
H37B H 0.681529 0.169748 0.727870 0.104 Uiso 0.5 1 calc R U P B 3
C38 C 0.8423(13) 0.1173(8) 0.7716(5) 0.076(4) Uani 0.5 1 d . . P B 3
H38A H 0.778153 0.082602 0.788581 0.091 Uiso 0.5 1 calc R U P B 3
H38B H 0.888832 0.080504 0.748934 0.091 Uiso 0.5 1 calc R U P B 3
C39 C 0.937(2) 0.1558(15) 0.8075(9) 0.084(6) Uani 0.5 1 d . U P B 3
H39A H 1.026404 0.156772 0.795116 0.101 Uiso 0.5 1 calc R U P B 3
H39B H 0.941106 0.124343 0.839323 0.101 Uiso 0.5 1 calc R U P B 3
C40 C 0.8857(5) 0.2455(3) 0.8146(2) 0.0677(14) Uani 0.5 1 d . . P B 3
H40A H 0.869515 0.255620 0.849803 0.081 Uiso 0.5 1 calc R U P B 3
H40B H 0.950831 0.287456 0.804339 0.081 Uiso 0.5 1 calc R U P B 3
C37' C 0.7701(6) 0.1880(4) 0.7424(2) 0.0870(18) Uani 0.5 1 d D . P B 4
H37C H 0.772912 0.217170 0.710055 0.104 Uiso 0.5 1 calc R U P B 4
H37D H 0.691017 0.150822 0.740454 0.104 Uiso 0.5 1 calc R U P B 4
C38' C 0.8917(16) 0.1366(14) 0.7523(8) 0.153(10) Uani 0.5 1 d D U P B 4
H38C H 0.945160 0.137055 0.723051 0.183 Uiso 0.5 1 calc R U P B 4
H38D H 0.868204 0.077504 0.759565 0.183 Uiso 0.5 1 calc R U P B 4
C39' C 0.969(3) 0.1760(18) 0.7968(10) 0.112(10) Uani 0.5 1 d D U P B 4
H39C H 0.987225 0.133477 0.823312 0.135 Uiso 0.5 1 calc R U P B 4
H39D H 1.054896 0.198407 0.787150 0.135 Uiso 0.5 1 calc R U P B 4
C40' C 0.8857(5) 0.2455(3) 0.8146(2) 0.0677(14) Uani 0.5 1 d . . P B 4
H40C H 0.866052 0.234596 0.849385 0.081 Uiso 0.5 1 calc R U P B 4
H40D H 0.934454 0.299556 0.813625 0.081 Uiso 0.5 1 calc R U P B 4
N1 N 0.6630(3) 0.3956(2) 0.91333(12) 0.0434(8) Uani 1 1 d . . . . .
N2 N 0.6389(3) 0.3243(2) 0.88324(13) 0.0460(8) Uani 1 1 d . . . . .
N3 N 0.5399(3) 0.5197(2) 0.86466(12) 0.0452(8) Uani 1 1 d . . . . .
N4 N 0.4806(3) 0.48024(19) 0.82179(12) 0.0407(7) Uani 1 1 d . . . . .
N5 N 0.7852(3) 0.48848(19) 0.85392(12) 0.0412(8) Uani 1 1 d . . . . .
N6 N 0.7732(3) 0.44266(19) 0.80982(12) 0.0404(7) Uani 1 1 d . . . . .
O1 O 0.5868(3) 0.3929(2) 0.71466(10) 0.0516(7) Uani 1 1 d . . . . .
O2 O 0.7596(3) 0.25083(18) 0.78230(12) 0.0590(8) Uani 1 1 d . . . . .
B1 B 0.6754(5) 0.4870(3) 0.89162(18) 0.0460(11) Uani 1 1 d . . . . .
H1 H 0.707(3) 0.533(2) 0.9233(12) 0.031(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.075(3) . ?
Y1 O2 2.408(3) . ?
Y1 N4 2.453(3) . ?
Y1 N6 2.529(3) . ?
Y1 N2 2.589(3) . ?
Y1 C35 2.718(4) . ?
Y1 C33 2.719(5) . ?
Y1 C34 2.726(4) . ?
Y1 C36 2.739(4) . ?
Y1 C32 2.742(4) . ?
C1 N1 1.342(5) . ?
C1 C2 1.370(7) . ?
C1 C4 1.501(7) . ?
C2 C3 1.373(6) . ?
C2 H2 0.9300 . ?
C3 N2 1.336(5) . ?
C3 C5 1.485(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N3 1.351(5) . ?
C6 C7 1.374(6) . ?
C6 C9 1.495(7) . ?
C7 C8 1.365(6) . ?
C7 H7 0.9300 . ?
C8 N4 1.333(5) . ?
C8 C10 1.506(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N5 1.359(5) . ?
C11 C12 1.360(6) . ?
C11 C14 1.487(6) . ?
C12 C13 1.388(6) . ?
C12 H12 0.9300 . ?
C13 N6 1.348(5) . ?
C13 C15 1.482(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
P1 C20 1.828(7) . ?
P1 C26 1.832(7) . ?
P1 C19 1.838(7) . ?
C16 O1 1.357(6) . ?
C16 C17 1.475(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.515(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.528(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.376(12) . ?
C20 C25 1.377(11) . ?
C21 C22 1.43(2) . ?
C21 H21A 0.9300 . ?
C22 C23 1.35(2) . ?
C22 H22A 0.9300 . ?
C23 C24 1.347(17) . ?
C23 H23A 0.9300 . ?
C24 C25 1.392(15) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.371(11) . ?
C26 C31 1.388(9) . ?
C27 C28 1.414(13) . ?
C27 H27A 0.9300 . ?
C28 C29 1.353(14) . ?
C28 H28A 0.9300 . ?
C29 C30 1.353(14) . ?
C29 H29A 0.9300 . ?
C30 C31 1.361(12) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C16' O1 1.357(6) . ?
C16' C17' 1.401(17) . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C17' C18' 1.500(19) . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C18' C19' 1.488(19) . ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C19' P1' 1.842(18) . ?
C19' H19C 0.9700 . ?
C19' H19D 0.9700 . ?
C20' C25' 1.38(2) . ?
C20' C21' 1.39(2) . ?
C20' P1' 1.851(17) . ?
C21' C22' 1.43(2) . ?
C21' H21B 0.9300 . ?
C22' C23' 1.35(3) . ?
C22' H22B 0.9300 . ?
C23' C24' 1.35(3) . ?
C23' H23B 0.9300 . ?
C24' C25' 1.40(2) . ?
C24' H24B 0.9300 . ?
C25' H25B 0.9300 . ?
P1' C26' 1.820(16) . ?
C26' C27' 1.36(2) . ?
C26' C31' 1.390(18) . ?
C27' C28' 1.41(2) . ?
C27' H27B 0.9300 . ?
C28' C29' 1.34(2) . ?
C28' H28B 0.9300 . ?
C29' C30' 1.35(2) . ?
C29' H29B 0.9300 . ?
C30' C31' 1.363(19) . ?
C30' H30B 0.9300 . ?
C31' H31B 0.9300 . ?
C32 C33 1.391(7) . ?
C32 C36 1.407(7) . ?
C32 H32A 0.9800 . ?
C33 C34 1.413(7) . ?
C33 H33A 0.9800 . ?
C34 C35 1.384(7) . ?
C34 H34A 0.9800 . ?
C35 C36 1.395(7) . ?
C35 H35A 0.9800 . ?
C36 H36A 0.9800 . ?
C37 O2 1.447(5) . ?
C37 C38 1.490(14) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.409(18) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.50(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O2 1.456(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C37' O2 1.447(5) . ?
C37' C38' 1.448(9) . ?
C37' H37C 0.9700 . ?
C37' H37D 0.9700 . ?
C38' C39' 1.483(10) . ?
C38' H38C 0.9700 . ?
C38' H38D 0.9700 . ?
C39' C40' 1.46(3) . ?
C39' H39C 0.9700 . ?
C39' H39D 0.9700 . ?
C40' O2 1.456(5) . ?
C40' H40C 0.9701 . ?
C40' H40D 0.9700 . ?
N1 N2 1.373(4) . ?
N1 B1 1.540(6) . ?
N3 N4 1.378(4) . ?
N3 B1 1.552(6) . ?
N5 N6 1.363(4) . ?
N5 B1 1.531(6) . ?
B1 H1 1.13(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O2 92.25(11) . . ?
O1 Y1 N4 96.30(11) . . ?
O2 Y1 N4 148.23(10) . . ?
O1 Y1 N6 83.86(11) . . ?
O2 Y1 N6 76.80(10) . . ?
N4 Y1 N6 73.80(10) . . ?
O1 Y1 N2 156.92(11) . . ?
O2 Y1 N2 80.07(11) . . ?
N4 Y1 N2 80.18(10) . . ?
N6 Y1 N2 73.22(10) . . ?
O1 Y1 C35 81.78(13) . . ?
O2 Y1 C35 88.52(13) . . ?
N4 Y1 C35 122.95(13) . . ?
N6 Y1 C35 159.01(13) . . ?
N2 Y1 C35 119.39(13) . . ?
O1 Y1 C33 127.52(14) . . ?
O2 Y1 C33 101.95(15) . . ?
N4 Y1 C33 96.89(14) . . ?
N6 Y1 C33 148.47(13) . . ?
N2 Y1 C33 75.53(13) . . ?
C35 Y1 C33 48.98(15) . . ?
O1 Y1 C34 109.81(14) . . ?
O2 Y1 C34 78.84(13) . . ?
N4 Y1 C34 125.80(14) . . ?
N6 Y1 C34 152.47(13) . . ?
N2 Y1 C34 90.17(13) . . ?
C35 Y1 C34 29.46(14) . . ?
C33 Y1 C34 30.09(15) . . ?
O1 Y1 C36 79.75(14) . . ?
O2 Y1 C36 118.06(13) . . ?
N4 Y1 C36 93.60(13) . . ?
N6 Y1 C36 158.10(13) . . ?
N2 Y1 C36 123.09(13) . . ?
C35 Y1 C36 29.61(14) . . ?
C33 Y1 C36 48.91(16) . . ?
C34 Y1 C36 48.90(15) . . ?
O1 Y1 C32 106.74(14) . . ?
O2 Y1 C32 127.83(14) . . ?
N4 Y1 C32 78.55(13) . . ?
N6 Y1 C32 151.35(13) . . ?
N2 Y1 C32 94.99(13) . . ?
C35 Y1 C32 48.94(15) . . ?
C33 Y1 C32 29.51(15) . . ?
C34 Y1 C32 49.11(16) . . ?
C36 Y1 C32 29.74(14) . . ?
N1 C1 C2 107.0(4) . . ?
N1 C1 C4 124.3(4) . . ?
C2 C1 C4 128.7(4) . . ?
C1 C2 C3 106.8(4) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
N2 C3 C2 110.2(4) . . ?
N2 C3 C5 123.7(4) . . ?
C2 C3 C5 126.0(4) . . ?
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 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 107.1(4) . . ?
N3 C6 C9 123.5(4) . . ?
C7 C6 C9 129.2(4) . . ?
C8 C7 C6 106.6(4) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
N4 C8 C7 110.8(4) . . ?
N4 C8 C10 121.5(4) . . ?
C7 C8 C10 127.4(4) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 107.1(4) . . ?
N5 C11 C14 123.6(4) . . ?
C12 C11 C14 129.2(4) . . ?
C11 C12 C13 107.0(4) . . ?
C11 C12 H12 126.5 . . ?
C13 C12 H12 126.5 . . ?
N6 C13 C12 109.4(4) . . ?
N6 C13 C15 122.9(4) . . ?
C12 C13 C15 127.7(4) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?
C20 P1 C26 101.4(3) . . ?
C20 P1 C19 103.3(3) . . ?
C26 P1 C19 101.7(3) . . ?
O1 C16 C17 115.4(6) . . ?
O1 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
O1 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 C18 117.0(8) . . ?
C16 C17 H17A 108.0 . . ?
C18 C17 H17A 108.0 . . ?
C16 C17 H17B 108.0 . . ?
C18 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
C17 C18 C19 115.7(8) . . ?
C17 C18 H18A 108.4 . . ?
C19 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
C19 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 P1 110.6(5) . . ?
C18 C19 H19A 109.5 . . ?
P1 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
P1 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C25 117.0(8) . . ?
C21 C20 P1 122.2(7) . . ?
C25 C20 P1 120.6(6) . . ?
C20 C21 C22 120.6(11) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C21 119.9(14) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 119.4(13) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
C23 C24 C25 121.3(9) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 H24A 119.3 . . ?
C20 C25 C24 121.5(8) . . ?
C20 C25 H25A 119.2 . . ?
C24 C25 H25A 119.2 . . ?
C27 C26 C31 117.3(7) . . ?
C27 C26 P1 124.9(5) . . ?
C31 C26 P1 117.7(6) . . ?
C26 C27 C28 122.1(8) . . ?
C26 C27 H27A 119.0 . . ?
C28 C27 H27A 119.0 . . ?
C29 C28 C27 117.4(10) . . ?
C29 C28 H28A 121.3 . . ?
C27 C28 H28A 121.3 . . ?
C28 C29 C30 121.5(10) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C29 C30 C31 120.9(10) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C30 C31 C26 120.7(9) . . ?
C30 C31 H31A 119.7 . . ?
C26 C31 H31A 119.7 . . ?
O1 C16' C17' 129.3(13) . . ?
O1 C16' H16C 105.0 . . ?
C17' C16' H16C 105.0 . . ?
O1 C16' H16D 105.0 . . ?
C17' C16' H16D 105.0 . . ?
H16C C16' H16D 105.8 . . ?
C16' C17' C18' 110(2) . . ?
C16' C17' H17C 109.6 . . ?
C18' C17' H17C 109.6 . . ?
C16' C17' H17D 109.6 . . ?
C18' C17' H17D 109.6 . . ?
H17C C17' H17D 108.1 . . ?
C19' C18' C17' 130(3) . . ?
C19' C18' H18C 104.7 . . ?
C17' C18' H18C 104.7 . . ?
C19' C18' H18D 104.7 . . ?
C17' C18' H18D 104.7 . . ?
H18C C18' H18D 105.7 . . ?
C18' C19' P1' 104(2) . . ?
C18' C19' H19C 110.9 . . ?
P1' C19' H19C 110.9 . . ?
C18' C19' H19D 110.9 . . ?
P1' C19' H19D 110.9 . . ?
H19C C19' H19D 108.9 . . ?
C25' C20' C21' 113.4(19) . . ?
C25' C20' P1' 122(2) . . ?
C21' C20' P1' 124(2) . . ?
C20' C21' C22' 122(2) . . ?
C20' C21' H21B 118.8 . . ?
C22' C21' H21B 118.8 . . ?
C23' C22' C21' 121(3) . . ?
C23' C22' H22B 119.6 . . ?
C21' C22' H22B 119.6 . . ?
C22' C23' C24' 117(2) . . ?
C22' C23' H23B 121.7 . . ?
C24' C23' H23B 121.7 . . ?
C23' C24' C25' 122(3) . . ?
C23' C24' H24B 118.9 . . ?
C25' C24' H24B 118.9 . . ?
C20' C25' C24' 122(2) . . ?
C20' C25' H25B 119.1 . . ?
C24' C25' H25B 119.1 . . ?
C26' P1' C19' 98.2(14) . . ?
C26' P1' C20' 99.7(13) . . ?
C19' P1' C20' 98.8(16) . . ?
C27' C26' C31' 118.1(18) . . ?
C27' C26' P1' 115(2) . . ?
C31' C26' P1' 127(2) . . ?
C26' C27' C28' 123(2) . . ?
C26' C27' H27B 118.7 . . ?
C28' C27' H27B 118.7 . . ?
C29' C28' C27' 116(2) . . ?
C29' C28' H28B 121.8 . . ?
C27' C28' H28B 121.8 . . ?
C28' C29' C30' 121(2) . . ?
C28' C29' H29B 119.3 . . ?
C30' C29' H29B 119.3 . . ?
C29' C30' C31' 121(2) . . ?
C29' C30' H30B 119.3 . . ?
C31' C30' H30B 119.3 . . ?
C30' C31' C26' 118(2) . . ?
C30' C31' H31B 121.0 . . ?
C26' C31' H31B 121.0 . . ?
C33 C32 C36 107.7(5) . . ?
C33 C32 Y1 74.4(3) . . ?
C36 C32 Y1 75.0(3) . . ?
C33 C32 H32A 125.6 . . ?
C36 C32 H32A 125.6 . . ?
Y1 C32 H32A 125.6 . . ?
C32 C33 C34 108.2(5) . . ?
C32 C33 Y1 76.1(3) . . ?
C34 C33 Y1 75.2(3) . . ?
C32 C33 H33A 125.2 . . ?
C34 C33 H33A 125.2 . . ?
Y1 C33 H33A 125.2 . . ?
C35 C34 C33 107.4(5) . . ?
C35 C34 Y1 75.0(2) . . ?
C33 C34 Y1 74.7(2) . . ?
C35 C34 H34A 125.7 . . ?
C33 C34 H34A 125.7 . . ?
Y1 C34 H34A 125.7 . . ?
C34 C35 C36 109.0(5) . . ?
C34 C35 Y1 75.6(2) . . ?
C36 C35 Y1 76.0(2) . . ?
C34 C35 H35A 124.9 . . ?
C36 C35 H35A 124.9 . . ?
Y1 C35 H35A 124.9 . . ?
C35 C36 C32 107.7(5) . . ?
C35 C36 Y1 74.3(2) . . ?
C32 C36 Y1 75.2(2) . . ?
C35 C36 H36A 125.6 . . ?
C32 C36 H36A 125.6 . . ?
Y1 C36 H36A 125.6 . . ?
O2 C37 C38 100.3(6) . . ?
O2 C37 H37A 111.7 . . ?
C38 C37 H37A 111.7 . . ?
O2 C37 H37B 111.7 . . ?
C38 C37 H37B 111.7 . . ?
H37A C37 H37B 109.5 . . ?
C39 C38 C37 107.5(13) . . ?
C39 C38 H38A 110.2 . . ?
C37 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
C37 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C38 C39 C40 105.5(13) . . ?
C38 C39 H39A 110.6 . . ?
C40 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
C40 C39 H39B 110.6 . . ?
H39A C39 H39B 108.8 . . ?
O2 C40 C39 105.1(8) . . ?
O2 C40 H40A 110.7 . . ?
C39 C40 H40A 110.7 . . ?
O2 C40 H40B 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
O2 C37' C38' 110.3(9) . . ?
O2 C37' H37C 109.6 . . ?
C38' C37' H37C 109.6 . . ?
O2 C37' H37D 109.6 . . ?
C38' C37' H37D 109.6 . . ?
H37C C37' H37D 108.1 . . ?
C37' C38' C39' 106.4(16) . . ?
C37' C38' H38C 110.4 . . ?
C39' C38' H38C 110.4 . . ?
C37' C38' H38D 110.4 . . ?
C39' C38' H38D 110.4 . . ?
H38C C38' H38D 108.6 . . ?
C40' C39' C38' 107.1(18) . . ?
C40' C39' H39C 110.3 . . ?
C38' C39' H39C 110.3 . . ?
C40' C39' H39D 110.3 . . ?
C38' C39' H39D 110.3 . . ?
H39C C39' H39D 108.6 . . ?
O2 C40' C39' 109.4(9) . . ?
O2 C40' H40C 109.8 . . ?
C39' C40' H40C 109.8 . . ?
O2 C40' H40D 109.8 . . ?
C39' C40' H40D 109.8 . . ?
H40C C40' H40D 108.2 . . ?
C1 N1 N2 110.4(3) . . ?
C1 N1 B1 126.0(4) . . ?
N2 N1 B1 122.9(3) . . ?
C3 N2 N1 105.6(3) . . ?
C3 N2 Y1 135.9(3) . . ?
N1 N2 Y1 118.4(2) . . ?
C6 N3 N4 109.8(3) . . ?
C6 N3 B1 127.2(3) . . ?
N4 N3 B1 121.8(3) . . ?
C8 N4 N3 105.7(3) . . ?
C8 N4 Y1 131.5(3) . . ?
N3 N4 Y1 122.5(2) . . ?
C11 N5 N6 110.3(3) . . ?
C11 N5 B1 127.6(4) . . ?
N6 N5 B1 122.0(3) . . ?
C13 N6 N5 106.1(3) . . ?
C13 N6 Y1 132.6(3) . . ?
N5 N6 Y1 121.3(2) . . ?
C16' O1 Y1 158.7(4) . . ?
C16 O1 Y1 158.7(4) . . ?
C37' O2 C40' 106.3(3) . . ?
C37 O2 C40 106.3(3) . . ?
C37' O2 Y1 124.2(3) . . ?
C37 O2 Y1 124.2(3) . . ?
C40' O2 Y1 129.4(2) . . ?
C40 O2 Y1 129.4(2) . . ?
N5 B1 N1 109.8(3) . . ?
N5 B1 N3 109.1(3) . . ?
N1 B1 N3 112.5(3) . . ?
N5 B1 H1 107.6(17) . . ?
N1 B1 H1 109.7(17) . . ?
N3 B1 H1 108.1(16) . . ?

_refine_diff_density_max         0.796
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1451649'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Department of Chemistry, Fudan University
China
;
_audit_update_record             
;
2019-05-22 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H37 B N6 P S2 Y'
_chemical_formula_weight         700.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   10.927(3)
_cell_length_b                   11.211(3)
_cell_length_c                   14.074(4)
_cell_angle_alpha                90.272(4)
_cell_angle_beta                 94.118(4)
_cell_angle_gamma                107.037(4)
_cell_volume                     1643.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1660
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      23.07

_exptl_crystal_description       sheet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.982
_shelx_estimated_absorpt_T_min   0.588
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9849
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.901
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             5748
_reflns_number_gt                4066
_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1055P)²+13.1706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5748
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.2266
_refine_ls_wR_factor_gt          0.1719
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.290 0.042 0.604 9 0 ' '
2 0.710 0.958 0.396 10 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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
Y1 Y 0.01242(7) 0.25183(7) 0.27958(6) 0.0196(2) Uani 1 1 d . . . . .
N1 N 0.0186(6) 0.0378(6) 0.2577(4) 0.0201(14) Uani 1 1 d . . . . .
N2 N -0.1048(6) -0.0375(6) 0.2377(5) 0.0225(15) Uani 1 1 d . . . . .
N3 N -0.2165(6) 0.2039(6) 0.2429(5) 0.0249(16) Uani 1 1 d . . . . .
N4 N -0.2762(7) 0.0813(6) 0.2143(5) 0.0247(15) Uani 1 1 d . . . . .
N5 N -0.0373(6) 0.1925(6) 0.1055(4) 0.0197(14) Uani 1 1 d . . . . .
N6 N -0.1273(6) 0.0805(6) 0.0864(5) 0.0210(14) Uani 1 1 d . . . . .
P1 P 0.25556(19) 0.51072(19) 0.24098(15) 0.0215(5) Uani 1 1 d . . . . .
S1 S 0.07167(19) 0.51038(19) 0.23929(16) 0.0265(5) Uani 1 1 d . . . . .
S2 S 0.2762(2) 0.33774(19) 0.24351(16) 0.0266(5) Uani 1 1 d . . . . .
B1 B -0.2015(9) 0.0022(8) 0.1664(7) 0.0213(19) Uani 1 1 d . . . . .
H1 H -0.281(7) -0.069(7) 0.131(5) 0.009(18) Uiso 1 1 d . . . . .
C1 C 0.0814(8) -0.0352(8) 0.3035(6) 0.0241(18) Uani 1 1 d . . . . .
C2 C -0.0006(9) -0.1543(8) 0.3135(6) 0.0276(19) Uani 1 1 d . . . . .
H2A H 0.018568 -0.220751 0.344047 0.033 Uiso 1 1 calc R U . . .
C3 C -0.1175(9) -0.1532(8) 0.2680(6) 0.030(2) Uani 1 1 d . . . . .
C4 C 0.2193(8) 0.0142(8) 0.3381(6) 0.0284(19) Uani 1 1 d . . . . .
H4A H 0.268037 -0.031015 0.306947 0.043 Uiso 1 1 calc R U . . .
H4B H 0.228436 0.004235 0.405731 0.043 Uiso 1 1 calc R U . . .
H4C H 0.250406 0.101058 0.324007 0.043 Uiso 1 1 calc R U . . .
C5 C -0.2389(11) -0.2586(9) 0.2547(8) 0.054(3) Uani 1 1 d . . . . .
H5A H -0.238748 -0.319208 0.302582 0.081 Uiso 1 1 calc R U . . .
H5B H -0.244768 -0.296867 0.192692 0.081 Uiso 1 1 calc R U . . .
H5C H -0.311056 -0.227293 0.260167 0.081 Uiso 1 1 calc R U . . .
C6 C -0.3105(8) 0.2529(8) 0.2627(6) 0.0251(18) Uani 1 1 d . . . . .
C7 C -0.4282(8) 0.1590(9) 0.2535(7) 0.033(2) Uani 1 1 d . . . . .
H7A H -0.507726 0.166301 0.267132 0.040 Uiso 1 1 calc R U . . .
C8 C -0.4033(8) 0.0564(8) 0.2213(6) 0.029(2) Uani 1 1 d . . . . .
C9 C -0.2845(10) 0.3867(9) 0.2900(9) 0.050(3) Uani 1 1 d . . . . .
H9A H -0.331609 0.424821 0.245733 0.075 Uiso 1 1 calc R U . . .
H9B H -0.194292 0.428406 0.289051 0.075 Uiso 1 1 calc R U . . .
H9C H -0.310719 0.393428 0.352999 0.075 Uiso 1 1 calc R U . . .
C10 C -0.4970(10) -0.0699(10) 0.1975(10) 0.058(3) Uani 1 1 d . . . . .
H10A H -0.582924 -0.063427 0.194010 0.087 Uiso 1 1 calc R U . . .
H10B H -0.487811 -0.127042 0.246183 0.087 Uiso 1 1 calc R U . . .
H10C H -0.480185 -0.099777 0.137273 0.087 Uiso 1 1 calc R U . . .
C11 C 0.0027(8) 0.2353(8) 0.0203(5) 0.0214(17) Uani 1 1 d . . . . .
C12 C -0.0597(8) 0.1500(8) -0.0520(6) 0.0242(18) Uani 1 1 d . . . . .
H12A H -0.048627 0.157357 -0.116842 0.029 Uiso 1 1 calc R U . . .
C13 C -0.1413(8) 0.0525(8) -0.0081(5) 0.0214(17) Uani 1 1 d . . . . .
C14 C 0.1010(9) 0.3587(8) 0.0079(7) 0.035(2) Uani 1 1 d . . . . .
H14A H 0.114879 0.370059 -0.058488 0.052 Uiso 1 1 calc R U . . .
H14B H 0.180184 0.360233 0.042872 0.052 Uiso 1 1 calc R U . . .
H14C H 0.070737 0.424657 0.031309 0.052 Uiso 1 1 calc R U . . .
C15 C -0.2311(9) -0.0645(9) -0.0522(6) 0.031(2) Uani 1 1 d . . . . .
H15A H -0.213654 -0.071604 -0.117579 0.047 Uiso 1 1 calc R U . . .
H15B H -0.317954 -0.062447 -0.049302 0.047 Uiso 1 1 calc R U . . .
H15C H -0.219514 -0.134994 -0.018285 0.047 Uiso 1 1 calc R U . . .
C16 C -0.0263(9) 0.1432(9) 0.4455(6) 0.030(2) Uani 1 1 d . . . . .
H16A H -0.052702 0.052816 0.454125 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1026(10) 0.2219(9) 0.4573(6) 0.037(2) Uani 1 1 d . . . . .
H17A H 0.178871 0.195491 0.475162 0.045 Uiso 1 1 calc R U . . .
C18 C 0.0960(10) 0.3461(9) 0.4563(6) 0.036(2) Uani 1 1 d . . . . .
H18A H 0.167708 0.421145 0.472586 0.043 Uiso 1 1 calc R U . . .
C19 C -0.0331(10) 0.3403(9) 0.4467(6) 0.036(2) Uani 1 1 d . . . . .
H19A H -0.066320 0.411781 0.454180 0.044 Uiso 1 1 calc R U . . .
C20 C -0.1077(10) 0.2159(10) 0.4419(6) 0.038(2) Uani 1 1 d . . . . .
H20A H -0.200766 0.185963 0.446273 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3500(9) 0.6057(8) 0.3428(6) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.4571(11) 0.5799(11) 0.3818(8) 0.051(3) Uani 1 1 d . . . . .
H22A H 0.476862 0.509416 0.360864 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5367(11) 0.6571(12) 0.4521(9) 0.058(3) Uani 1 1 d . . . . .
H23A H 0.610641 0.639561 0.476727 0.070 Uiso 1 1 calc R U . . .
C24 C 0.5077(10) 0.7572(11) 0.4850(8) 0.051(3) Uani 1 1 d . . . . .
H24A H 0.560190 0.807830 0.533488 0.061 Uiso 1 1 calc R U . . .
C25 C 0.3987(11) 0.7851(11) 0.4463(8) 0.051(3) Uani 1 1 d . . . . .
H25A H 0.377937 0.854604 0.468301 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3209(9) 0.7073(9) 0.3742(8) 0.041(2) Uani 1 1 d . . . . .
H26A H 0.248445 0.725710 0.347488 0.049 Uiso 1 1 calc R U . . .
C27 C 0.3282(8) 0.5915(7) 0.1384(6) 0.0233(18) Uani 1 1 d . . . . .
C28 C 0.4498(8) 0.5842(8) 0.1196(6) 0.029(2) Uani 1 1 d . . . . .
H28A H 0.491617 0.540013 0.159385 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5082(9) 0.6445(9) 0.0399(7) 0.037(2) Uani 1 1 d . . . . .
H29 H 0.590008 0.642577 0.027296 0.044 Uiso 1 1 calc R U . . .
C30 C 0.4424(9) 0.7066(9) -0.0195(6) 0.036(2) Uani 1 1 d . . . . .
H30A H 0.479530 0.743681 -0.073548 0.044 Uiso 1 1 calc R U . . .
C31 C 0.3252(9) 0.7148(9) -0.0009(8) 0.041(2) Uani 1 1 d . . . . .
H31A H 0.282959 0.757790 -0.041341 0.049 Uiso 1 1 calc R U . . .
C32 C 0.2688(9) 0.6585(8) 0.0791(7) 0.035(2) Uani 1 1 d . . . . .
H32A H 0.189460 0.666147 0.092999 0.042 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N3 2.416(7) . ?
Y1 N1 2.439(7) . ?
Y1 N5 2.514(6) . ?
Y1 C16 2.642(9) . ?
Y1 C17 2.680(10) . ?
Y1 C19 2.682(9) . ?
Y1 C18 2.687(9) . ?
Y1 C20 2.689(9) . ?
Y1 S2 2.843(2) . ?
Y1 S1 2.848(2) . ?
N1 C1 1.351(10) . ?
N1 N2 1.374(9) . ?
N2 C3 1.339(10) . ?
N2 B1 1.564(12) . ?
N3 C6 1.343(11) . ?
N3 N4 1.381(9) . ?
N4 C8 1.345(11) . ?
N4 B1 1.551(11) . ?
N5 C11 1.349(10) . ?
N5 N6 1.361(9) . ?
N6 C13 1.352(10) . ?
N6 B1 1.555(11) . ?
P1 C27 1.814(8) . ?
P1 C21 1.839(9) . ?
P1 S1 2.007(3) . ?
P1 S2 2.017(3) . ?
B1 H1 1.08(7) . ?
C1 C2 1.388(12) . ?
C1 C4 1.489(12) . ?
C2 C3 1.390(13) . ?
C2 H2A 0.9300 . ?
C3 C5 1.495(13) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.400(12) . ?
C6 C9 1.487(12) . ?
C7 C8 1.341(13) . ?
C7 H7A 0.9300 . ?
C8 C10 1.504(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.387(12) . ?
C11 C14 1.502(12) . ?
C12 C13 1.374(11) . ?
C12 H12A 0.9300 . ?
C13 C15 1.491(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C20 1.369(14) . ?
C16 C17 1.424(14) . ?
C16 H16A 0.9800 . ?
C17 C18 1.415(14) . ?
C17 H17A 0.9800 . ?
C18 C19 1.390(14) . ?
C18 H18A 0.9800 . ?
C19 C20 1.393(14) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C21 C26 1.350(13) . ?
C21 C22 1.365(14) . ?
C22 C23 1.383(15) . ?
C22 H22A 0.9300 . ?
C23 C24 1.341(17) . ?
C23 H23A 0.9300 . ?
C24 C25 1.393(16) . ?
C24 H24A 0.9300 . ?
C25 C26 1.395(14) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C32 1.376(12) . ?
C27 C28 1.398(12) . ?
C28 C29 1.407(13) . ?
C28 H28A 0.9300 . ?
C29 C30 1.384(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.354(14) . ?
C30 H30A 0.9300 . ?
C31 C32 1.388(14) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?

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
N3 Y1 N1 95.2(2) . . ?
N3 Y1 N5 71.4(2) . . ?
N1 Y1 N5 71.8(2) . . ?
N3 Y1 C16 90.4(3) . . ?
N1 Y1 C16 72.8(2) . . ?
N5 Y1 C16 138.1(3) . . ?
N3 Y1 C17 119.4(3) . . ?
N1 Y1 C17 82.6(3) . . ?
N5 Y1 C17 153.4(3) . . ?
C16 Y1 C17 31.0(3) . . ?
N3 Y1 C19 85.1(3) . . ?
N1 Y1 C19 122.4(3) . . ?
N5 Y1 C19 154.1(3) . . ?
C16 Y1 C19 49.6(3) . . ?
C17 Y1 C19 49.8(3) . . ?
N3 Y1 C18 114.9(3) . . ?
N1 Y1 C18 113.2(3) . . ?
N5 Y1 C18 170.8(3) . . ?
C16 Y1 C18 50.5(3) . . ?
C17 Y1 C18 30.6(3) . . ?
C19 Y1 C18 30.0(3) . . ?
N3 Y1 C20 70.4(3) . . ?
N1 Y1 C20 96.6(3) . . ?
N5 Y1 C20 138.6(3) . . ?
C16 Y1 C20 29.7(3) . . ?
C17 Y1 C20 50.1(3) . . ?
C19 Y1 C20 30.1(3) . . ?
C18 Y1 C20 49.9(3) . . ?
N3 Y1 S2 156.29(18) . . ?
N1 Y1 S2 89.09(16) . . ?
N5 Y1 S2 88.01(16) . . ?
C16 Y1 S2 113.1(2) . . ?
C17 Y1 S2 84.3(2) . . ?
C19 Y1 S2 112.2(2) . . ?
C18 Y1 S2 84.4(2) . . ?
C20 Y1 S2 132.4(2) . . ?
N3 Y1 S1 96.08(17) . . ?
N1 Y1 S1 155.57(16) . . ?
N5 Y1 S1 91.44(15) . . ?
C16 Y1 S1 128.6(2) . . ?
C17 Y1 S1 110.2(2) . . ?
C19 Y1 S1 80.2(2) . . ?
C18 Y1 S1 81.3(2) . . ?
C20 Y1 S1 107.6(2) . . ?
S2 Y1 S1 72.27(6) . . ?
C1 N1 N2 105.4(6) . . ?
C1 N1 Y1 135.0(5) . . ?
N2 N1 Y1 108.4(5) . . ?
C3 N2 N1 110.8(7) . . ?
C3 N2 B1 125.9(7) . . ?
N1 N2 B1 121.5(6) . . ?
C6 N3 N4 106.2(6) . . ?
C6 N3 Y1 137.3(5) . . ?
N4 N3 Y1 114.2(5) . . ?
C8 N4 N3 108.9(7) . . ?
C8 N4 B1 129.3(7) . . ?
N3 N4 B1 120.9(6) . . ?
C11 N5 N6 105.6(6) . . ?
C11 N5 Y1 139.4(5) . . ?
N6 N5 Y1 114.9(4) . . ?
C13 N6 N5 110.7(6) . . ?
C13 N6 B1 127.5(7) . . ?
N5 N6 B1 121.8(6) . . ?
C27 P1 C21 103.5(4) . . ?
C27 P1 S1 109.9(3) . . ?
C21 P1 S1 110.2(3) . . ?
C27 P1 S2 109.6(3) . . ?
C21 P1 S2 110.2(3) . . ?
S1 P1 S2 113.02(13) . . ?
P1 S1 Y1 86.70(9) . . ?
P1 S2 Y1 86.66(9) . . ?
N4 B1 N6 108.1(6) . . ?
N4 B1 N2 113.2(7) . . ?
N6 B1 N2 109.4(6) . . ?
N4 B1 H1 100(4) . . ?
N6 B1 H1 107(4) . . ?
N2 B1 H1 119(4) . . ?
N1 C1 C2 110.7(7) . . ?
N1 C1 C4 121.5(7) . . ?
C2 C1 C4 127.8(8) . . ?
C1 C2 C3 105.3(7) . . ?
C1 C2 H2A 127.4 . . ?
C3 C2 H2A 127.4 . . ?
N2 C3 C2 107.8(8) . . ?
N2 C3 C5 124.2(9) . . ?
C2 C3 C5 128.0(8) . . ?
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 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 109.1(7) . . ?
N3 C6 C9 122.2(7) . . ?
C7 C6 C9 128.7(8) . . ?
C8 C7 C6 106.3(8) . . ?
C8 C7 H7A 126.8 . . ?
C6 C7 H7A 126.8 . . ?
C7 C8 N4 109.2(7) . . ?
C7 C8 C10 127.9(9) . . ?
N4 C8 C10 122.9(9) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 110.4(7) . . ?
N5 C11 C14 123.6(7) . . ?
C12 C11 C14 126.0(7) . . ?
C13 C12 C11 105.8(7) . . ?
C13 C12 H12A 127.1 . . ?
C11 C12 H12A 127.1 . . ?
N6 C13 C12 107.5(7) . . ?
N6 C13 C15 124.1(7) . . ?
C12 C13 C15 128.4(7) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?
C20 C16 C17 109.0(9) . . ?
C20 C16 Y1 77.0(5) . . ?
C17 C16 Y1 76.0(5) . . ?
C20 C16 H16A 124.8 . . ?
C17 C16 H16A 124.8 . . ?
Y1 C16 H16A 124.8 . . ?
C18 C17 C16 106.4(9) . . ?
C18 C17 Y1 75.0(5) . . ?
C16 C17 Y1 73.0(5) . . ?
C18 C17 H17A 126.3 . . ?
C16 C17 H17A 126.3 . . ?
Y1 C17 H17A 126.3 . . ?
C19 C18 C17 107.3(9) . . ?
C19 C18 Y1 74.8(5) . . ?
C17 C18 Y1 74.4(5) . . ?
C19 C18 H18A 125.8 . . ?
C17 C18 H18A 125.8 . . ?
Y1 C18 H18A 125.8 . . ?
C18 C19 C20 109.4(9) . . ?
C18 C19 Y1 75.2(5) . . ?
C20 C19 Y1 75.2(5) . . ?
C18 C19 H19A 124.9 . . ?
C20 C19 H19A 124.9 . . ?
Y1 C19 H19A 124.9 . . ?
C16 C20 C19 107.8(9) . . ?
C16 C20 Y1 73.2(5) . . ?
C19 C20 Y1 74.7(5) . . ?
C16 C20 H20A 125.7 . . ?
C19 C20 H20A 125.7 . . ?
Y1 C20 H20A 125.7 . . ?
C26 C21 C22 119.3(9) . . ?
C26 C21 P1 120.6(7) . . ?
C22 C21 P1 119.8(7) . . ?
C21 C22 C23 120.9(11) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C24 C23 C22 120.3(11) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 119.7(10) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C24 C25 C26 119.1(10) . . ?
C24 C25 H25A 120.5 . . ?
C26 C25 H25A 120.5 . . ?
C21 C26 C25 120.6(10) . . ?
C21 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C32 C27 C28 119.4(8) . . ?
C32 C27 P1 122.9(7) . . ?
C28 C27 P1 117.8(6) . . ?
C27 C28 C29 119.2(8) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
C30 C29 C28 119.2(9) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C29 121.6(9) . . ?
C31 C30 H30A 119.2 . . ?
C29 C30 H30A 119.2 . . ?
C30 C31 C32 119.4(10) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
C27 C32 C31 121.2(9) . . ?
C27 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?

_refine_diff_density_max         1.343
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.170

####################################################################### 
# 
# 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_4O
_database_code_depnum_ccdc_archive 'CCDC 1451643'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Department of Chemistry, Fudan University
China
;
_audit_update_record             
;
2019-05-22 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H45 B N6 O2 P Y'
_chemical_formula_weight         724.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.222(11)
_cell_length_b                   11.242(6)
_cell_length_c                   17.714(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.974(6)
_cell_angle_gamma                90
_cell_volume                     3620(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    910
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      24.19

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.695
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3436
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14561
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.130
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6366
_reflns_number_gt                3185
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6366
_refine_ls_number_parameters     433
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      1.018
_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
Y1 Y 0.69500(3) 0.63297(4) 0.44455(3) 0.05132(17) Uani 1 1 d . U . . .
B1 B 0.8251(4) 0.8396(6) 0.4446(4) 0.0612(18) Uani 1 1 d . . . . .
H1' H 0.867(3) 0.897(4) 0.452(3) 0.073 Uiso 1 1 d . U . . .
N1 N 0.8506(2) 0.7147(4) 0.4342(2) 0.0545(11) Uani 1 1 d . . . . .
N2 N 0.8147(2) 0.6134(4) 0.4373(2) 0.0520(10) Uani 1 1 d . . . . .
N3 N 0.8196(2) 0.8490(4) 0.5281(2) 0.0541(11) Uani 1 1 d . . . . .
N4 N 0.7812(2) 0.7670(4) 0.5507(3) 0.0584(12) Uani 1 1 d . . . . .
N5 N 0.7511(2) 0.8692(4) 0.3701(2) 0.0569(11) Uani 1 1 d . . . . .
N6 N 0.6931(3) 0.7907(4) 0.3416(3) 0.0569(11) Uani 1 1 d . . . . .
P1 P 0.72551(11) 0.40650(16) 0.58899(12) 0.0911(6) Uani 1 1 d . U . . .
O1 O 0.66359(19) 0.5110(3) 0.3227(2) 0.0699(10) Uani 1 1 d . . . . .
O2 O 0.7315(2) 0.4751(3) 0.5268(3) 0.0896(12) Uani 1 1 d . U . . .
C1 C 0.9118(3) 0.6865(6) 0.4248(4) 0.0697(16) Uani 1 1 d . . . . .
C2 C 0.9145(3) 0.5660(6) 0.4224(3) 0.0742(17) Uani 1 1 d . . . . .
H2A H 0.950305 0.520813 0.416157 0.089 Uiso 1 1 calc R U . . .
C3 C 0.8542(3) 0.5227(5) 0.4311(3) 0.0592(14) Uani 1 1 d . . . . .
C4 C 0.9637(3) 0.7775(6) 0.4201(5) 0.116(3) Uani 1 1 d . . . . .
H4A H 0.936625 0.836017 0.378510 0.174 Uiso 1 1 calc R U . . .
H4B H 0.998794 0.739647 0.405074 0.174 Uiso 1 1 calc R U . . .
H4C H 0.989042 0.815514 0.473777 0.174 Uiso 1 1 calc R U . . .
C5 C 0.8340(3) 0.3970(5) 0.4339(4) 0.0812(18) Uani 1 1 d . . . . .
H5A H 0.870605 0.359801 0.483337 0.122 Uiso 1 1 calc R U . . .
H5B H 0.831122 0.356257 0.384948 0.122 Uiso 1 1 calc R U . . .
H5C H 0.787114 0.393254 0.435339 0.122 Uiso 1 1 calc R U . . .
C6 C 0.8556(3) 0.9241(5) 0.5921(4) 0.0637(15) Uani 1 1 d . . . . .
C7 C 0.8411(3) 0.8890(5) 0.6573(3) 0.0709(16) Uani 1 1 d . . . . .
H7A H 0.858786 0.924600 0.709924 0.085 Uiso 1 1 calc R U . . .
C8 C 0.7962(3) 0.7926(5) 0.6311(3) 0.0623(15) Uani 1 1 d . . . . .
C9 C 0.9030(3) 1.0215(5) 0.5883(4) 0.090(2) Uani 1 1 d . . . . .
H9A H 0.918882 1.069091 0.638221 0.135 Uiso 1 1 calc R U . . .
H9B H 0.875799 1.070198 0.540019 0.135 Uiso 1 1 calc R U . . .
H9C H 0.945138 0.988681 0.584254 0.135 Uiso 1 1 calc R U . . .
C10 C 0.7682(3) 0.7188(5) 0.6803(3) 0.089(2) Uani 1 1 d . . . . .
H10A H 0.796589 0.734603 0.739122 0.133 Uiso 1 1 calc R U . . .
H10B H 0.772372 0.636175 0.669462 0.133 Uiso 1 1 calc R U . . .
H10C H 0.717539 0.737923 0.664300 0.133 Uiso 1 1 calc R U . . .
C11 C 0.7340(4) 0.9657(5) 0.3200(4) 0.0697(17) Uani 1 1 d . . . . .
C12 C 0.6647(4) 0.9502(5) 0.2579(4) 0.0780(19) Uani 1 1 d . . . . .
H12A H 0.638612 1.002748 0.214477 0.094 Uiso 1 1 calc R U . . .
C13 C 0.6407(3) 0.8413(5) 0.2720(3) 0.0619(15) Uani 1 1 d . . . . .
C14 C 0.7859(4) 1.0665(5) 0.3333(4) 0.107(2) Uani 1 1 d . . . . .
H14A H 0.765043 1.120952 0.287092 0.161 Uiso 1 1 calc R U . . .
H14B H 0.831663 1.036343 0.336951 0.161 Uiso 1 1 calc R U . . .
H14C H 0.794547 1.106940 0.384527 0.161 Uiso 1 1 calc R U . . .
C15 C 0.5710(3) 0.7810(6) 0.2177(4) 0.091(2) Uani 1 1 d . . . . .
H15A H 0.565510 0.778776 0.161076 0.137 Uiso 1 1 calc R U . . .
H15B H 0.530537 0.823658 0.219304 0.137 Uiso 1 1 calc R U . . .
H15C H 0.571756 0.701238 0.237476 0.137 Uiso 1 1 calc R U . . .
C16 C 0.5718(3) 0.7598(6) 0.4056(4) 0.0690(16) Uani 1 1 d . . . . .
H16A H 0.558579 0.833435 0.372631 0.083 Uiso 1 1 calc R U . . .
C17 C 0.5463(3) 0.6453(6) 0.3744(4) 0.0732(16) Uani 1 1 d . . . . .
H17A H 0.513095 0.625873 0.315942 0.088 Uiso 1 1 calc R U . . .
C18 C 0.5639(3) 0.5706(6) 0.4426(5) 0.0745(17) Uani 1 1 d . . . . .
H18A H 0.546081 0.488854 0.439484 0.089 Uiso 1 1 calc R U . . .
C19 C 0.6002(3) 0.6340(6) 0.5153(4) 0.0717(16) Uani 1 1 d . . . . .
H19A H 0.611234 0.605783 0.571917 0.086 Uiso 1 1 calc R U . . .
C20 C 0.6058(3) 0.7531(6) 0.4931(4) 0.0749(17) Uani 1 1 d . . . . .
H20A H 0.620074 0.821138 0.531496 0.090 Uiso 1 1 calc R U . . .
C21 C 0.6760(3) 0.2769(5) 0.5344(3) 0.0676(15) Uani 1 1 d . . . . .
C22 C 0.6043(4) 0.2649(7) 0.5255(4) 0.0774(17) Uani 1 1 d . . . . .
H22A H 0.585482 0.322702 0.548314 0.093 Uiso 1 1 calc R U . . .
C23 C 0.5612(4) 0.1714(7) 0.4845(5) 0.089(2) Uani 1 1 d . . . . .
H23A H 0.513003 0.166801 0.477832 0.107 Uiso 1 1 calc R U . . .
C24 C 0.5877(4) 0.0878(7) 0.4545(5) 0.103(2) Uani 1 1 d . . . . .
H24A H 0.558154 0.022824 0.427958 0.123 Uiso 1 1 calc R U . . .
C25 C 0.6582(4) 0.0926(6) 0.4609(4) 0.095(2) Uani 1 1 d . . . . .
H25A H 0.675916 0.032363 0.438656 0.114 Uiso 1 1 calc R U . . .
C26 C 0.7021(3) 0.1895(6) 0.5014(4) 0.0792(18) Uani 1 1 d . . . . .
H26A H 0.749649 0.194744 0.505988 0.095 Uiso 1 1 calc R U . . .
C27 C 0.8183(4) 0.3533(8) 0.6477(4) 0.089(2) Uani 1 1 d . . . . .
C28 C 0.8333(4) 0.2524(8) 0.6975(6) 0.116(3) Uani 1 1 d . . . . .
H28A H 0.794553 0.203318 0.692470 0.139 Uiso 1 1 calc R U . . .
C29 C 0.9046(6) 0.2223(8) 0.7547(5) 0.119(3) Uani 1 1 d . . . . .
H29A H 0.913029 0.155132 0.788312 0.143 Uiso 1 1 calc R U . . .
C30 C 0.9609(6) 0.2913(12) 0.7609(6) 0.139(4) Uani 1 1 d . . . . .
H30A H 1.008734 0.270897 0.798215 0.167 Uiso 1 1 calc R U . . .
C31 C 0.9485(5) 0.3912(11) 0.7126(6) 0.139(3) Uani 1 1 d . . . . .
H31A H 0.987731 0.439210 0.717794 0.166 Uiso 1 1 calc R U . . .
C32 C 0.8771(5) 0.4211(8) 0.6556(5) 0.115(3) Uani 1 1 d . . . . .
H32A H 0.869294 0.488466 0.622359 0.138 Uiso 1 1 calc R U . . .
C33 C 0.6873(4) 0.5262(6) 0.2564(3) 0.0851(19) Uani 1 1 d . . . . .
H33A H 0.676854 0.606431 0.234114 0.102 Uiso 1 1 calc R U . . .
H33B H 0.739722 0.512118 0.278237 0.102 Uiso 1 1 calc R U . . .
C34 C 0.6475(5) 0.4423(9) 0.1926(5) 0.150(4) Uani 1 1 d . . . . .
H34A H 0.677792 0.412041 0.166955 0.181 Uiso 1 1 calc R U . . .
H34B H 0.603769 0.478430 0.149386 0.181 Uiso 1 1 calc R U . . .
C35 C 0.6274(4) 0.3454(7) 0.2352(5) 0.127(3) Uani 1 1 d . . . . .
H35A H 0.581237 0.308857 0.197440 0.152 Uiso 1 1 calc R U . . .
H35B H 0.665339 0.284704 0.255398 0.152 Uiso 1 1 calc R U . . .
C36 C 0.6205(4) 0.4042(6) 0.3061(4) 0.102(2) Uani 1 1 d . . . . .
H36A H 0.569501 0.423024 0.291197 0.122 Uiso 1 1 calc R U . . .
H36B H 0.639081 0.353033 0.355115 0.122 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O2 2.208(4) . ?
Y1 O1 2.396(3) . ?
Y1 N4 2.444(4) . ?
Y1 N2 2.489(4) . ?
Y1 N6 2.532(4) . ?
Y1 C20 2.679(5) . ?
Y1 C16 2.686(5) . ?
Y1 C17 2.708(5) . ?
Y1 C19 2.711(5) . ?
Y1 C18 2.728(5) . ?
B1 N1 1.534(7) . ?
B1 N3 1.534(7) . ?
B1 N5 1.536(8) . ?
B1 H1' 1.02(5) . ?
N1 C1 1.357(6) . ?
N1 N2 1.366(5) . ?
N2 C3 1.329(6) . ?
N3 C6 1.344(6) . ?
N3 N4 1.373(5) . ?
N4 C8 1.351(6) . ?
N5 C11 1.348(6) . ?
N5 N6 1.375(5) . ?
N6 C13 1.349(6) . ?
P1 O2 1.393(4) . ?
P1 C21 1.792(6) . ?
P1 C27 1.804(7) . ?
O1 C36 1.436(6) . ?
O1 C33 1.458(6) . ?
C1 C2 1.357(7) . ?
C1 C4 1.493(8) . ?
C2 C3 1.383(7) . ?
C2 H2A 0.9300 . ?
C3 C5 1.478(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.368(7) . ?
C6 C9 1.477(7) . ?
C7 C8 1.359(7) . ?
C7 H7A 0.9300 . ?
C8 C10 1.483(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.362(7) . ?
C11 C14 1.491(8) . ?
C12 C13 1.379(7) . ?
C12 H12A 0.9300 . ?
C13 C15 1.478(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C20 1.395(7) . ?
C16 C17 1.407(7) . ?
C16 H16A 0.9800 . ?
C17 C18 1.383(7) . ?
C17 H17A 0.9800 . ?
C18 C19 1.371(7) . ?
C18 H18A 0.9800 . ?
C19 C20 1.414(7) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C21 C26 1.363(7) . ?
C21 C22 1.395(7) . ?
C22 C23 1.356(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.305(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.381(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.390(8) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C32 1.367(9) . ?
C27 C28 1.386(9) . ?
C28 C29 1.393(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.343(11) . ?
C29 H29A 0.9300 . ?
C30 C31 1.367(12) . ?
C30 H30A 0.9300 . ?
C31 C32 1.393(10) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.421(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.480(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.478(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Y1 O1 90.83(15) . . ?
O2 Y1 N4 93.90(15) . . ?
O1 Y1 N4 149.77(13) . . ?
O2 Y1 N2 84.87(14) . . ?
O1 Y1 N2 77.47(12) . . ?
N4 Y1 N2 73.26(13) . . ?
O2 Y1 N6 158.97(14) . . ?
O1 Y1 N6 80.63(14) . . ?
N4 Y1 N6 84.45(15) . . ?
N2 Y1 N6 74.55(14) . . ?
O2 Y1 C20 105.75(18) . . ?
O1 Y1 C20 128.86(17) . . ?
N4 Y1 C20 78.25(17) . . ?
N2 Y1 C20 150.22(17) . . ?
N6 Y1 C20 94.47(17) . . ?
O2 Y1 C16 126.95(17) . . ?
O1 Y1 C16 102.85(17) . . ?
N4 Y1 C16 98.01(17) . . ?
N2 Y1 C16 147.95(16) . . ?
N6 Y1 C16 73.92(16) . . ?
C20 Y1 C16 30.14(15) . . ?
O2 Y1 C17 109.11(17) . . ?
O1 Y1 C17 79.21(16) . . ?
N4 Y1 C17 126.60(17) . . ?
N2 Y1 C17 152.92(16) . . ?
N6 Y1 C17 88.27(17) . . ?
C20 Y1 C17 49.67(19) . . ?
C16 Y1 C17 30.24(15) . . ?
O2 Y1 C19 78.39(17) . . ?
O1 Y1 C19 117.19(18) . . ?
N4 Y1 C19 92.99(18) . . ?
N2 Y1 C19 157.60(16) . . ?
N6 Y1 C19 122.61(16) . . ?
C20 Y1 C19 30.40(15) . . ?
C16 Y1 C19 49.62(18) . . ?
C17 Y1 C19 49.01(18) . . ?
O2 Y1 C18 81.06(17) . . ?
O1 Y1 C18 88.22(17) . . ?
N4 Y1 C18 122.01(18) . . ?
N2 Y1 C18 159.76(17) . . ?
N6 Y1 C18 117.54(17) . . ?
C20 Y1 C18 49.16(19) . . ?
C16 Y1 C18 49.15(18) . . ?
C17 Y1 C18 29.48(15) . . ?
C19 Y1 C18 29.19(16) . . ?
N1 B1 N3 110.4(5) . . ?
N1 B1 N5 110.4(4) . . ?
N3 B1 N5 111.0(4) . . ?
N1 B1 H1' 107(3) . . ?
N3 B1 H1' 104(3) . . ?
N5 B1 H1' 114(3) . . ?
C1 N1 N2 109.9(4) . . ?
C1 N1 B1 127.0(5) . . ?
N2 N1 B1 123.0(4) . . ?
C3 N2 N1 106.7(4) . . ?
C3 N2 Y1 134.8(4) . . ?
N1 N2 Y1 118.4(3) . . ?
C6 N3 N4 110.0(4) . . ?
C6 N3 B1 128.0(4) . . ?
N4 N3 B1 121.6(4) . . ?
C8 N4 N3 105.7(4) . . ?
C8 N4 Y1 134.2(3) . . ?
N3 N4 Y1 119.5(3) . . ?
C11 N5 N6 110.1(5) . . ?
C11 N5 B1 127.7(5) . . ?
N6 N5 B1 122.0(4) . . ?
C13 N6 N5 105.5(4) . . ?
C13 N6 Y1 135.4(4) . . ?
N5 N6 Y1 116.3(3) . . ?
O2 P1 C21 104.2(3) . . ?
O2 P1 C27 102.1(3) . . ?
C21 P1 C27 103.6(3) . . ?
C36 O1 C33 108.5(4) . . ?
C36 O1 Y1 124.1(3) . . ?
C33 O1 Y1 127.4(3) . . ?
P1 O2 Y1 147.8(3) . . ?
N1 C1 C2 106.7(5) . . ?
N1 C1 C4 123.1(6) . . ?
C2 C1 C4 130.1(6) . . ?
C1 C2 C3 107.4(5) . . ?
C1 C2 H2A 126.3 . . ?
C3 C2 H2A 126.3 . . ?
N2 C3 C2 109.3(5) . . ?
N2 C3 C5 123.1(5) . . ?
C2 C3 C5 127.6(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 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 107.1(5) . . ?
N3 C6 C9 123.4(5) . . ?
C7 C6 C9 129.5(5) . . ?
C8 C7 C6 107.5(5) . . ?
C8 C7 H7A 126.3 . . ?
C6 C7 H7A 126.3 . . ?
N4 C8 C7 109.7(5) . . ?
N4 C8 C10 122.3(5) . . ?
C7 C8 C10 128.0(5) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 107.7(5) . . ?
N5 C11 C14 123.2(6) . . ?
C12 C11 C14 129.0(6) . . ?
C11 C12 C13 106.7(5) . . ?
C11 C12 H12A 126.6 . . ?
C13 C12 H12A 126.6 . . ?
N6 C13 C12 110.0(6) . . ?
N6 C13 C15 122.9(5) . . ?
C12 C13 C15 126.9(6) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?
C20 C16 C17 107.7(6) . . ?
C20 C16 Y1 74.6(3) . . ?
C17 C16 Y1 75.8(3) . . ?
C20 C16 H16A 125.5 . . ?
C17 C16 H16A 125.5 . . ?
Y1 C16 H16A 125.5 . . ?
C18 C17 C16 107.6(6) . . ?
C18 C17 Y1 76.0(3) . . ?
C16 C17 Y1 74.0(3) . . ?
C18 C17 H17A 125.6 . . ?
C16 C17 H17A 125.6 . . ?
Y1 C17 H17A 125.6 . . ?
C19 C18 C17 109.4(6) . . ?
C19 C18 Y1 74.7(3) . . ?
C17 C18 Y1 74.5(3) . . ?
C19 C18 H18A 124.9 . . ?
C17 C18 H18A 124.9 . . ?
Y1 C18 H18A 124.9 . . ?
C18 C19 C20 107.8(5) . . ?
C18 C19 Y1 76.1(3) . . ?
C20 C19 Y1 73.5(3) . . ?
C18 C19 H19A 125.6 . . ?
C20 C19 H19A 125.6 . . ?
Y1 C19 H19A 125.6 . . ?
C16 C20 C19 107.5(6) . . ?
C16 C20 Y1 75.2(3) . . ?
C19 C20 Y1 76.1(3) . . ?
C16 C20 H20A 125.5 . . ?
C19 C20 H20A 125.5 . . ?
Y1 C20 H20A 125.5 . . ?
C26 C21 C22 117.4(6) . . ?
C26 C21 P1 126.0(5) . . ?
C22 C21 P1 116.6(5) . . ?
C23 C22 C21 121.9(6) . . ?
C23 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
C24 C23 C22 119.6(7) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C23 C24 C25 122.1(7) . . ?
C23 C24 H24A 118.9 . . ?
C25 C24 H24A 118.9 . . ?
C24 C25 C26 118.4(6) . . ?
C24 C25 H25A 120.8 . . ?
C26 C25 H25A 120.8 . . ?
C21 C26 C25 120.4(6) . . ?
C21 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C32 C27 C28 117.0(7) . . ?
C32 C27 P1 120.9(7) . . ?
C28 C27 P1 121.3(7) . . ?
C27 C28 C29 122.0(8) . . ?
C27 C28 H28A 119.0 . . ?
C29 C28 H28A 119.0 . . ?
C30 C29 C28 119.3(10) . . ?
C30 C29 H29A 120.3 . . ?
C28 C29 H29A 120.3 . . ?
C29 C30 C31 120.5(10) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C30 C31 C32 120.0(10) . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C27 C32 C31 121.3(8) . . ?
C27 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C34 C33 O1 107.0(5) . . ?
C34 C33 H33A 110.3 . . ?
O1 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
O1 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
C33 C34 C35 105.6(6) . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
C35 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C36 C35 C34 104.6(6) . . ?
C36 C35 H35A 110.8 . . ?
C34 C35 H35A 110.8 . . ?
C36 C35 H35B 110.8 . . ?
C34 C35 H35B 110.8 . . ?
H35A C35 H35B 108.9 . . ?
O1 C36 C35 105.9(5) . . ?
O1 C36 H36A 110.6 . . ?
C35 C36 H36A 110.6 . . ?
O1 C36 H36B 110.6 . . ?
C35 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_4Se
_database_code_depnum_ccdc_archive 'CCDC 1451645'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Department of Chemistry, Fudan University
China
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H53 B N6 O2 P Se Y'
_chemical_formula_weight         859.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   24.755(3)
_cell_length_b                   19.360(3)
_cell_length_c                   8.5498(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4097.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7470
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.392
_shelx_estimated_absorpt_T_min   0.448
_shelx_estimated_absorpt_T_max   0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4490
_exptl_absorpt_correction_T_max  0.6736
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22790
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.335
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             7280
_reflns_number_gt                5200
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_max     0.908
_reflns_Friedel_fraction_full    0.910

_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1189P)²+8.1107P] 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_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.096(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7280
_refine_ls_number_parameters     450
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1581
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_restrained_S_all      0.879
_refine_ls_shift/su_max          0.005
_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
Y1 Y 0.24370(4) 0.89751(5) 0.37146(16) 0.0327(3) Uani 1 1 d . . . . .
B1 B 0.3702(6) 0.9491(7) 0.2322(17) 0.038(3) Uani 1 1 d . . . . .
H1 H 0.405661 0.962669 0.191786 0.046 Uiso 1 1 calc R U . . .
O1 O 0.2085(4) 0.9875(5) 0.5352(11) 0.048(2) Uani 1 1 d . . . . .
P1 P 0.08769(14) 0.85666(17) 0.1809(4) 0.0422(8) Uani 1 1 d . . . . .
Se1 Se 0.16368(5) 0.91297(6) 0.13106(17) 0.0472(4) Uani 1 1 d . . . . .
N1 N 0.3559(4) 0.8781(5) 0.1663(12) 0.038(2) Uani 1 1 d . . . . .
N2 N 0.3044(4) 0.8527(4) 0.1653(11) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.3281(3) 1.0041(5) 0.1810(11) 0.031(2) Uani 1 1 d . . . . .
N4 N 0.2752(4) 1.0026(5) 0.2290(11) 0.033(2) Uani 1 1 d . . . . .
N5 N 0.3732(4) 0.9462(5) 0.4105(11) 0.033(2) Uani 1 1 d . . . . .
N6 N 0.3284(4) 0.9327(6) 0.5017(12) 0.038(3) Uani 1 1 d . . . . .
C1 C 0.4467(6) 0.8488(9) 0.048(2) 0.081(6) Uani 1 1 d . . . . .
H1A H 0.465907 0.848455 0.145628 0.121 Uiso 1 1 calc R U . . .
H1B H 0.451572 0.892614 -0.002355 0.121 Uiso 1 1 calc R U . . .
H1C H 0.460260 0.812706 -0.018079 0.121 Uiso 1 1 calc R U . . .
C2 C 0.3870(5) 0.8370(7) 0.0786(18) 0.053(4) Uani 1 1 d . . . . .
C3 C 0.3545(6) 0.7851(8) 0.0212(18) 0.054(4) Uani 1 1 d . . . . .
H3 H 0.364809 0.748914 -0.043886 0.064 Uiso 1 1 calc R U . . .
C4 C 0.3051(5) 0.7972(6) 0.0781(15) 0.042(3) Uani 1 1 d . . . . .
C5 C 0.2546(6) 0.7567(7) 0.038(2) 0.060(4) Uani 1 1 d . . . . .
H5A H 0.223394 0.785152 0.054055 0.090 Uiso 1 1 calc R U . . .
H5B H 0.252416 0.716496 0.102943 0.090 Uiso 1 1 calc R U . . .
H5C H 0.256124 0.742771 -0.070162 0.090 Uiso 1 1 calc R U . . .
C6 C 0.3921(6) 1.0798(8) 0.0322(18) 0.057(4) Uani 1 1 d . . . . .
H6A H 0.401784 1.045657 -0.044238 0.086 Uiso 1 1 calc R U . . .
H6B H 0.418476 1.080186 0.114416 0.086 Uiso 1 1 calc R U . . .
H6C H 0.390783 1.124455 -0.016513 0.086 Uiso 1 1 calc R U . . .
C7 C 0.3373(5) 1.0627(6) 0.0996(14) 0.038(3) Uani 1 1 d . . . . .
C8 C 0.2912(5) 1.0988(6) 0.0914(16) 0.045(3) Uani 1 1 d . . . . .
H8 H 0.285869 1.140589 0.040120 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2531(5) 1.0614(7) 0.1742(17) 0.041(3) Uani 1 1 d . . . . .
C10 C 0.1960(6) 1.0813(7) 0.1992(19) 0.052(4) Uani 1 1 d . . . . .
H10A H 0.194530 1.126579 0.244794 0.079 Uiso 1 1 calc R U . . .
H10B H 0.179175 1.048711 0.268328 0.079 Uiso 1 1 calc R U . . .
H10C H 0.177404 1.081508 0.100761 0.079 Uiso 1 1 calc R U . . .
C11 C 0.4709(6) 0.9768(10) 0.437(2) 0.074(5) Uani 1 1 d . . . . .
H11A H 0.468827 1.016544 0.369810 0.112 Uiso 1 1 calc R U . . .
H11B H 0.483983 0.938003 0.377840 0.112 Uiso 1 1 calc R U . . .
H11C H 0.495126 0.986129 0.521727 0.112 Uiso 1 1 calc R U . . .
C12 C 0.4147(5) 0.9604(7) 0.5013(17) 0.048(3) Uani 1 1 d . . . . .
C13 C 0.3991(6) 0.9565(7) 0.6514(19) 0.058(4) Uani 1 1 d . . . . .
H13 H 0.420955 0.963669 0.738448 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3452(5) 0.9401(6) 0.6532(16) 0.047(3) Uani 1 1 d . . . . .
C15 C 0.3096(7) 0.9320(9) 0.7874(17) 0.065(4) Uani 1 1 d . . . . .
H15A H 0.314739 0.887092 0.832475 0.098 Uiso 1 1 calc R U . . .
H15B H 0.272732 0.936933 0.754434 0.098 Uiso 1 1 calc R U . . .
H15C H 0.317850 0.966765 0.863942 0.098 Uiso 1 1 calc R U . . .
C16 C 0.2131(7) 0.8286(8) 0.628(2) 0.068(4) Uani 1 1 d . . . . .
H16 H 0.204450 0.848471 0.730511 0.081 Uiso 1 1 calc R U . . .
C17 C 0.1755(6) 0.8100(8) 0.5081(19) 0.056(4) Uani 1 1 d . . . . .
H17 H 0.136409 0.816949 0.514923 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2007(6) 0.7724(6) 0.393(2) 0.051(4) Uani 1 1 d . . . . .
H18 H 0.182820 0.747010 0.308490 0.061 Uiso 1 1 calc R U . . .
C19 C 0.2543(6) 0.7648(6) 0.4392(17) 0.048(4) Uani 1 1 d . . . . .
H19 H 0.280332 0.733647 0.389270 0.058 Uiso 1 1 calc R U . . .
C20 C 0.2629(6) 0.7983(7) 0.5820(18) 0.055(4) Uani 1 1 d . . . . .
H20 H 0.295250 0.794413 0.647238 0.066 Uiso 1 1 calc R U . . .
C21 C 0.1559(7) 0.9867(9) 0.602(2) 0.075(5) Uani 0.37(6) 1 d D . P A 1
H21A H 0.145518 0.940334 0.633195 0.090 Uiso 0.37(6) 1 calc R U P A 1
H21B H 0.129231 1.004922 0.530269 0.090 Uiso 0.37(6) 1 calc R U P A 1
C22 C 0.163(3) 1.033(2) 0.742(4) 0.062(19) Uani 0.37(6) 1 d D U P A 1
H22A H 0.128323 1.045116 0.789553 0.074 Uiso 0.37(6) 1 calc R U P A 1
H22B H 0.186593 1.013352 0.820087 0.074 Uiso 0.37(6) 1 calc R U P A 1
C23 C 0.188(2) 1.092(2) 0.655(8) 0.062(15) Uani 0.37(6) 1 d D U P A 1
H23A H 0.199644 1.128526 0.724786 0.075 Uiso 0.37(6) 1 calc R U P A 1
H23B H 0.163891 1.110764 0.575884 0.075 Uiso 0.37(6) 1 calc R U P A 1
C24 C 0.2352(7) 1.0517(8) 0.5844(19) 0.061(5) Uani 0.37(6) 1 d . . P A 1
H24A H 0.250753 1.076029 0.496026 0.074 Uiso 0.37(6) 1 calc R U P A 1
H24B H 0.263080 1.042968 0.661480 0.074 Uiso 0.37(6) 1 calc R U P A 1
C21' C 0.1559(7) 0.9867(9) 0.602(2) 0.075(5) Uani 0.63(6) 1 d . . P A 2
H21C H 0.129135 0.986457 0.519519 0.090 Uiso 0.63(6) 1 calc R U P A 2
H21D H 0.151396 0.944787 0.663173 0.090 Uiso 0.63(6) 1 calc R U P A 2
C22' C 0.1475(17) 1.044(3) 0.699(6) 0.100(16) Uani 0.63(6) 1 d . . P A 2
H22C H 0.131111 1.030698 0.797390 0.120 Uiso 0.63(6) 1 calc R U P A 2
H22D H 0.124222 1.077848 0.648194 0.120 Uiso 0.63(6) 1 calc R U P A 2
C23' C 0.2056(19) 1.0756(19) 0.727(5) 0.085(13) Uani 0.63(6) 1 d . . P A 2
H23C H 0.204574 1.125566 0.733246 0.102 Uiso 0.63(6) 1 calc R U P A 2
H23D H 0.221878 1.057285 0.821689 0.102 Uiso 0.63(6) 1 calc R U P A 2
C24' C 0.2352(7) 1.0517(8) 0.5844(19) 0.061(5) Uani 0.63(6) 1 d . . P A 2
H24C H 0.232990 1.086229 0.502337 0.074 Uiso 0.63(6) 1 calc R U P A 2
H24D H 0.272904 1.043362 0.608259 0.074 Uiso 0.63(6) 1 calc R U P A 2
C25 C 0.0971(5) 0.7743(6) 0.0835(15) 0.041(3) Uani 1 1 d . . . . .
C26 C 0.0905(6) 0.7125(7) 0.1639(18) 0.059(4) Uani 1 1 d . . . . .
H26 H 0.078560 0.714106 0.266933 0.071 Uiso 1 1 calc R U . . .
C27 C 0.1008(7) 0.6502(7) 0.099(2) 0.068(5) Uani 1 1 d . . . . .
H27 H 0.095194 0.610082 0.156487 0.081 Uiso 1 1 calc R U . . .
C28 C 0.1189(7) 0.6462(8) -0.048(2) 0.067(4) Uani 1 1 d . . . . .
H28 H 0.128184 0.603344 -0.089535 0.080 Uiso 1 1 calc R U . . .
C29 C 0.1242(6) 0.7048(7) -0.141(2) 0.069(4) Uani 1 1 d . . . . .
H29 H 0.133993 0.702070 -0.245758 0.083 Uiso 1 1 calc R U . . .
C30 C 0.1139(6) 0.7675(7) -0.0685(17) 0.057(4) Uani 1 1 d . . . . .
H30 H 0.118791 0.807606 -0.126844 0.068 Uiso 1 1 calc R U . . .
C31 C 0.0386(4) 0.8948(6) 0.0435(15) 0.041(3) Uani 1 1 d D . . . .
C32 C -0.0094(5) 0.8606(8) 0.020(2) 0.071(5) Uani 1 1 d D . . . .
H32 H -0.015875 0.818688 0.069210 0.085 Uiso 1 1 calc R U . . .
C33 C -0.0478(6) 0.8886(8) -0.078(2) 0.086(6) Uani 1 1 d D U . . .
H33 H -0.080051 0.864814 -0.093140 0.103 Uiso 1 1 calc R U . . .
C34 C -0.0400(6) 0.9508(8) -0.153(2) 0.083(6) Uani 1 1 d D . . . .
H34 H -0.066608 0.969778 -0.216373 0.099 Uiso 1 1 calc R U . . .
C35 C 0.0080(6) 0.9834(9) -0.130(3) 0.090(6) Uani 1 1 d D . . . .
H35 H 0.014796 1.024877 -0.180995 0.108 Uiso 1 1 calc R U . . .
C36 C 0.0464(6) 0.9563(8) -0.033(2) 0.072(5) Uani 1 1 d D . . . .
H36 H 0.078621 0.980156 -0.017724 0.086 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.399(9) . ?
Y1 N6 2.471(10) . ?
Y1 N2 2.473(9) . ?
Y1 N4 2.496(9) . ?
Y1 C19 2.647(12) . ?
Y1 C18 2.652(11) . ?
Y1 C17 2.662(13) . ?
Y1 C20 2.674(13) . ?
Y1 C16 2.677(14) . ?
Y1 Se1 2.8703(17) . ?
B1 N1 1.526(17) . ?
B1 N5 1.527(17) . ?
B1 N3 1.553(17) . ?
B1 H1 0.9800 . ?
O1 C21' 1.423(18) . ?
O1 C21 1.423(18) . ?
O1 C24' 1.469(17) . ?
O1 C24 1.469(17) . ?
P1 C25 1.813(13) . ?
P1 C31 1.845(12) . ?
P1 Se1 2.216(4) . ?
N1 C2 1.338(16) . ?
N1 N2 1.367(13) . ?
N2 C4 1.309(14) . ?
N3 C7 1.350(14) . ?
N3 N4 1.372(13) . ?
N4 C9 1.348(16) . ?
N5 C12 1.318(16) . ?
N5 N6 1.380(14) . ?
N6 C14 1.368(17) . ?
C1 C2 1.52(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.38(2) . ?
C3 C4 1.337(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.514(18) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.511(18) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.340(18) . ?
C8 C9 1.383(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.480(18) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.53(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.34(2) . ?
C13 C14 1.372(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.46(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C20 1.42(2) . ?
C16 C17 1.43(2) . ?
C16 H16 0.9800 . ?
C17 C18 1.37(2) . ?
C17 H17 0.9800 . ?
C18 C19 1.392(18) . ?
C18 H18 0.9800 . ?
C19 C20 1.40(2) . ?
C19 H19 0.9800 . ?
C20 H20 0.9800 . ?
C21 C22 1.501(14) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.500(14) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.53(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C21' C22' 1.41(4) . ?
C21' H21C 0.9700 . ?
C21' H21D 0.9700 . ?
C22' C23' 1.58(6) . ?
C22' H22C 0.9700 . ?
C22' H22D 0.9700 . ?
C23' C24' 1.50(3) . ?
C23' H23C 0.9700 . ?
C23' H23D 0.9700 . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25 C30 1.371(19) . ?
C25 C26 1.390(17) . ?
C26 C27 1.35(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.34(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.39(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(19) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.370(11) . ?
C31 C32 1.376(11) . ?
C32 C33 1.374(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.360(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.368(12) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 N6 81.1(3) . . ?
O1 Y1 N2 153.0(3) . . ?
N6 Y1 N2 84.4(3) . . ?
O1 Y1 N4 78.8(3) . . ?
N6 Y1 N4 74.3(3) . . ?
N2 Y1 N4 75.4(3) . . ?
O1 Y1 C19 127.8(4) . . ?
N6 Y1 C19 94.8(4) . . ?
N2 Y1 C19 75.8(4) . . ?
N4 Y1 C19 150.1(4) . . ?
O1 Y1 C18 118.5(4) . . ?
N6 Y1 C18 124.1(4) . . ?
N2 Y1 C18 88.4(4) . . ?
N4 Y1 C18 154.7(4) . . ?
C19 Y1 C18 30.5(4) . . ?
O1 Y1 C17 88.6(4) . . ?
N6 Y1 C17 121.1(4) . . ?
N2 Y1 C17 118.3(4) . . ?
N4 Y1 C17 158.6(4) . . ?
C19 Y1 C17 49.4(5) . . ?
C18 Y1 C17 30.0(5) . . ?
O1 Y1 C20 101.1(4) . . ?
N6 Y1 C20 75.2(4) . . ?
N2 Y1 C20 96.9(4) . . ?
N4 Y1 C20 149.1(4) . . ?
C19 Y1 C20 30.5(4) . . ?
C18 Y1 C20 50.8(5) . . ?
C17 Y1 C20 50.2(4) . . ?
O1 Y1 C16 77.3(4) . . ?
N6 Y1 C16 90.5(4) . . ?
N2 Y1 C16 125.5(4) . . ?
N4 Y1 C16 153.4(4) . . ?
C19 Y1 C16 50.6(5) . . ?
C18 Y1 C16 51.3(5) . . ?
C17 Y1 C16 31.1(5) . . ?
C20 Y1 C16 30.8(5) . . ?
O1 Y1 Se1 95.3(2) . . ?
N6 Y1 Se1 151.6(2) . . ?
N2 Y1 Se1 86.9(2) . . ?
N4 Y1 Se1 77.4(2) . . ?
C19 Y1 Se1 109.1(3) . . ?
C18 Y1 Se1 82.4(3) . . ?
C17 Y1 Se1 86.7(3) . . ?
C20 Y1 Se1 132.8(3) . . ?
C16 Y1 Se1 116.3(4) . . ?
N1 B1 N5 110.3(11) . . ?
N1 B1 N3 110.9(10) . . ?
N5 B1 N3 109.9(11) . . ?
N1 B1 H1 108.6 . . ?
N5 B1 H1 108.6 . . ?
N3 B1 H1 108.6 . . ?
C21' O1 C24' 107.7(11) . . ?
C21 O1 C24 107.7(11) . . ?
C21' O1 Y1 124.0(9) . . ?
C21 O1 Y1 124.0(9) . . ?
C24' O1 Y1 128.3(8) . . ?
C24 O1 Y1 128.3(8) . . ?
C25 P1 C31 98.3(6) . . ?
C25 P1 Se1 103.6(4) . . ?
C31 P1 Se1 103.9(4) . . ?
P1 Se1 Y1 113.38(11) . . ?
C2 N1 N2 108.6(10) . . ?
C2 N1 B1 127.6(11) . . ?
N2 N1 B1 122.8(10) . . ?
C4 N2 N1 106.7(9) . . ?
C4 N2 Y1 134.5(8) . . ?
N1 N2 Y1 115.9(7) . . ?
C7 N3 N4 109.4(9) . . ?
C7 N3 B1 127.5(10) . . ?
N4 N3 B1 122.8(9) . . ?
C9 N4 N3 105.4(10) . . ?
C9 N4 Y1 137.0(8) . . ?
N3 N4 Y1 117.4(7) . . ?
C12 N5 N6 109.5(10) . . ?
C12 N5 B1 128.2(11) . . ?
N6 N5 B1 122.1(10) . . ?
C14 N6 N5 105.8(10) . . ?
C14 N6 Y1 135.5(9) . . ?
N5 N6 Y1 118.6(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 107.3(12) . . ?
N1 C2 C1 124.6(14) . . ?
C3 C2 C1 128.1(14) . . ?
C4 C3 C2 106.1(13) . . ?
C4 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
N2 C4 C3 111.2(12) . . ?
N2 C4 C5 123.1(12) . . ?
C3 C4 C5 125.5(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N3 108.8(10) . . ?
C8 C7 C6 129.0(12) . . ?
N3 C7 C6 122.2(11) . . ?
C7 C8 C9 106.3(11) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 H8 126.9 . . ?
N4 C9 C8 110.1(11) . . ?
N4 C9 C10 123.8(12) . . ?
C8 C9 C10 126.1(12) . . ?
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 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 109.1(12) . . ?
N5 C12 C11 122.7(13) . . ?
C13 C12 C11 128.2(13) . . ?
C12 C13 C14 107.7(13) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
N6 C14 C13 108.0(13) . . ?
N6 C14 C15 123.5(12) . . ?
C13 C14 C15 128.5(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 C17 105.1(15) . . ?
C20 C16 Y1 74.5(8) . . ?
C17 C16 Y1 73.9(8) . . ?
C20 C16 H16 126.8 . . ?
C17 C16 H16 126.8 . . ?
Y1 C16 H16 126.8 . . ?
C18 C17 C16 110.6(14) . . ?
C18 C17 Y1 74.6(8) . . ?
C16 C17 Y1 75.1(7) . . ?
C18 C17 H17 124.4 . . ?
C16 C17 H17 124.4 . . ?
Y1 C17 H17 124.4 . . ?
C17 C18 C19 106.6(14) . . ?
C17 C18 Y1 75.4(7) . . ?
C19 C18 Y1 74.6(7) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
Y1 C18 H18 126.0 . . ?
C18 C19 C20 110.0(15) . . ?
C18 C19 Y1 75.0(7) . . ?
C20 C19 Y1 75.8(8) . . ?
C18 C19 H19 124.5 . . ?
C20 C19 H19 124.5 . . ?
Y1 C19 H19 124.5 . . ?
C19 C20 C16 107.6(14) . . ?
C19 C20 Y1 73.7(8) . . ?
C16 C20 Y1 74.7(8) . . ?
C19 C20 H20 125.7 . . ?
C16 C20 H20 125.7 . . ?
Y1 C20 H20 125.7 . . ?
O1 C21 C22 102(3) . . ?
O1 C21 H21A 111.3 . . ?
C22 C21 H21A 111.3 . . ?
O1 C21 H21B 111.3 . . ?
C22 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
C23 C22 C21 96(3) . . ?
C23 C22 H22A 112.5 . . ?
C21 C22 H22A 112.5 . . ?
C23 C22 H22B 112.5 . . ?
C21 C22 H22B 112.5 . . ?
H22A C22 H22B 110.0 . . ?
C22 C23 C24 97(4) . . ?
C22 C23 H23A 112.3 . . ?
C24 C23 H23A 112.3 . . ?
C22 C23 H23B 112.3 . . ?
C24 C23 H23B 112.3 . . ?
H23A C23 H23B 109.9 . . ?
O1 C24 C23 102(2) . . ?
O1 C24 H24A 111.5 . . ?
C23 C24 H24A 111.5 . . ?
O1 C24 H24B 111.5 . . ?
C23 C24 H24B 111.5 . . ?
H24A C24 H24B 109.3 . . ?
C22' C21' O1 111(2) . . ?
C22' C21' H21C 109.4 . . ?
O1 C21' H21C 109.4 . . ?
C22' C21' H21D 109.4 . . ?
O1 C21' H21D 109.4 . . ?
H21C C21' H21D 108.0 . . ?
C21' C22' C23' 105(2) . . ?
C21' C22' H22C 110.8 . . ?
C23' C22' H22C 110.8 . . ?
C21' C22' H22D 110.8 . . ?
C23' C22' H22D 110.8 . . ?
H22C C22' H22D 108.8 . . ?
C24' C23' C22' 102(3) . . ?
C24' C23' H23C 111.4 . . ?
C22' C23' H23C 111.4 . . ?
C24' C23' H23D 111.4 . . ?
C22' C23' H23D 111.4 . . ?
H23C C23' H23D 109.3 . . ?
O1 C24' C23' 106.0(18) . . ?
O1 C24' H24C 110.5 . . ?
C23' C24' H24C 110.5 . . ?
O1 C24' H24D 110.5 . . ?
C23' C24' H24D 110.5 . . ?
H24C C24' H24D 108.7 . . ?
C30 C25 C26 115.0(13) . . ?
C30 C25 P1 124.0(10) . . ?
C26 C25 P1 120.9(10) . . ?
C27 C26 C25 122.9(15) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C28 C27 C26 120.1(15) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.3(15) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 116.3(17) . . ?
C30 C29 H29 121.8 . . ?
C28 C29 H29 121.8 . . ?
C25 C30 C29 124.3(15) . . ?
C25 C30 H30 117.9 . . ?
C29 C30 H30 117.9 . . ?
C36 C31 C32 118.0(13) . . ?
C36 C31 P1 123.9(9) . . ?
C32 C31 P1 118.1(9) . . ?
C33 C32 C31 119.9(14) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 121.9(15) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 117.5(15) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C34 C35 C36 121.1(15) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 121.6(14) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?

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
N5 B1 N1 C2 -113.6(14) . . . . ?
N3 B1 N1 C2 124.4(13) . . . . ?
N5 B1 N1 N2 79.1(14) . . . . ?
N3 B1 N1 N2 -42.9(15) . . . . ?
C2 N1 N2 C4 0.0(13) . . . . ?
B1 N1 N2 C4 169.4(11) . . . . ?
C2 N1 N2 Y1 163.8(8) . . . . ?
B1 N1 N2 Y1 -26.8(13) . . . . ?
N1 B1 N3 C7 -121.5(13) . . . . ?
N5 B1 N3 C7 116.2(13) . . . . ?
N1 B1 N3 N4 65.8(14) . . . . ?
N5 B1 N3 N4 -56.4(14) . . . . ?
C7 N3 N4 C9 0.2(13) . . . . ?
B1 N3 N4 C9 174.0(11) . . . . ?
C7 N3 N4 Y1 176.9(7) . . . . ?
B1 N3 N4 Y1 -9.3(13) . . . . ?
N1 B1 N5 C12 120.3(13) . . . . ?
N3 B1 N5 C12 -117.1(14) . . . . ?
N1 B1 N5 N6 -65.3(15) . . . . ?
N3 B1 N5 N6 57.3(14) . . . . ?
C12 N5 N6 C14 0.5(14) . . . . ?
B1 N5 N6 C14 -174.8(11) . . . . ?
C12 N5 N6 Y1 -176.7(8) . . . . ?
B1 N5 N6 Y1 8.0(14) . . . . ?
N2 N1 C2 C3 0.2(15) . . . . ?
B1 N1 C2 C3 -168.6(12) . . . . ?
N2 N1 C2 C1 178.8(14) . . . . ?
B1 N1 C2 C1 10(2) . . . . ?
N1 C2 C3 C4 -0.3(16) . . . . ?
C1 C2 C3 C4 -178.8(16) . . . . ?
N1 N2 C4 C3 -0.2(14) . . . . ?
Y1 N2 C4 C3 -159.6(10) . . . . ?
N1 N2 C4 C5 -175.3(12) . . . . ?
Y1 N2 C4 C5 25.4(19) . . . . ?
C2 C3 C4 N2 0.4(16) . . . . ?
C2 C3 C4 C5 175.2(13) . . . . ?
N4 N3 C7 C8 -1.1(14) . . . . ?
B1 N3 C7 C8 -174.6(11) . . . . ?
N4 N3 C7 C6 179.4(11) . . . . ?
B1 N3 C7 C6 5.9(19) . . . . ?
N3 C7 C8 C9 1.6(15) . . . . ?
C6 C7 C8 C9 -179.0(13) . . . . ?
N3 N4 C9 C8 0.8(14) . . . . ?
Y1 N4 C9 C8 -174.9(9) . . . . ?
N3 N4 C9 C10 -180.0(12) . . . . ?
Y1 N4 C9 C10 4(2) . . . . ?
C7 C8 C9 N4 -1.5(16) . . . . ?
C7 C8 C9 C10 179.3(13) . . . . ?
N6 N5 C12 C13 0.2(15) . . . . ?
B1 N5 C12 C13 175.2(12) . . . . ?
N6 N5 C12 C11 179.2(13) . . . . ?
B1 N5 C12 C11 -6(2) . . . . ?
N5 C12 C13 C14 -0.9(16) . . . . ?
C11 C12 C13 C14 -179.8(14) . . . . ?
N5 N6 C14 C13 -1.0(14) . . . . ?
Y1 N6 C14 C13 175.4(9) . . . . ?
N5 N6 C14 C15 178.3(13) . . . . ?
Y1 N6 C14 C15 -5(2) . . . . ?
C12 C13 C14 N6 1.2(16) . . . . ?
C12 C13 C14 C15 -178.1(15) . . . . ?
C20 C16 C17 C18 -1.7(15) . . . . ?
Y1 C16 C17 C18 66.8(10) . . . . ?
C20 C16 C17 Y1 -68.5(9) . . . . ?
C16 C17 C18 C19 1.5(15) . . . . ?
Y1 C17 C18 C19 68.6(8) . . . . ?
C16 C17 C18 Y1 -67.1(10) . . . . ?
C17 C18 C19 C20 -0.8(15) . . . . ?
Y1 C18 C19 C20 68.4(9) . . . . ?
C17 C18 C19 Y1 -69.2(9) . . . . ?
C18 C19 C20 C16 -0.2(15) . . . . ?
Y1 C19 C20 C16 67.6(9) . . . . ?
C18 C19 C20 Y1 -67.9(9) . . . . ?
C17 C16 C20 C19 1.1(14) . . . . ?
Y1 C16 C20 C19 -66.9(9) . . . . ?
C17 C16 C20 Y1 68.1(9) . . . . ?
C24 O1 C21 C22 -25(3) . . . . ?
Y1 O1 C21 C22 156(2) . . . . ?
O1 C21 C22 C23 51(5) . . . . ?
C21 C22 C23 C24 -56(6) . . . . ?
C21 O1 C24 C23 -11(3) . . . . ?
Y1 O1 C24 C23 168(3) . . . . ?
C22 C23 C24 O1 43(5) . . . . ?
C24' O1 C21' C22' -3(3) . . . . ?
Y1 O1 C21' C22' 177(3) . . . . ?
O1 C21' C22' C23' -15(5) . . . . ?
C21' C22' C23' C24' 26(6) . . . . ?
C21' O1 C24' C23' 21(3) . . . . ?
Y1 O1 C24' C23' -160(2) . . . . ?
C22' C23' C24' O1 -28(5) . . . . ?
C31 P1 C25 C30 57.1(13) . . . . ?
Se1 P1 C25 C30 -49.4(13) . . . . ?
C31 P1 C25 C26 -126.8(11) . . . . ?
Se1 P1 C25 C26 126.7(11) . . . . ?
C30 C25 C26 C27 1(2) . . . . ?
P1 C25 C26 C27 -175.3(12) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C26 C27 C28 C29 -4(3) . . . . ?
C27 C28 C29 C30 5(3) . . . . ?
C26 C25 C30 C29 0(2) . . . . ?
P1 C25 C30 C29 176.2(13) . . . . ?
C28 C29 C30 C25 -3(2) . . . . ?
C25 P1 C31 C36 -122.9(14) . . . . ?
Se1 P1 C31 C36 -16.7(14) . . . . ?
C25 P1 C31 C32 59.2(13) . . . . ?
Se1 P1 C31 C32 165.4(11) . . . . ?
C36 C31 C32 C33 0(3) . . . . ?
P1 C31 C32 C33 177.7(14) . . . . ?
C31 C32 C33 C34 0(3) . . . . ?
C32 C33 C34 C35 1(3) . . . . ?
C33 C34 C35 C36 -2(3) . . . . ?
C34 C35 C36 C31 1(3) . . . . ?
C32 C31 C36 C35 0(3) . . . . ?
P1 C31 C36 C35 -177.9(15) . . . . ?

_refine_diff_density_max         1.012
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_6Se
_database_code_depnum_ccdc_archive 'CCDC 1451648'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Department of Chemistry, Fudan University
China
;
_audit_update_record             
;
2019-05-22 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H45 B N6 O2 P Se Y'
_chemical_formula_weight         803.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.959(4)
_cell_length_b                   13.572(4)
_cell_length_c                   13.075(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.899(4)
_cell_angle_gamma                90
_cell_volume                     1870.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1009
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      24.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.615
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5985
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8490
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.619
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.919
_reflns_number_total             6686
_reflns_number_gt                4453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_max     0.818
_reflns_Friedel_fraction_full    0.839

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+0.3243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1491 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.010(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6686
_refine_ls_number_parameters     460
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_restrained_S_all      0.901
_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
Y1 Y 0.32415(7) 0.54322(5) 0.31765(5) 0.04057(18) Uani 1 1 d . . . . .
B1 B 0.4044(10) 0.3367(7) 0.1884(8) 0.053(3) Uani 1 1 d . . . . .
H1' H 0.421(7) 0.272(5) 0.150(5) 0.064 Uiso 1 1 d . U . . .
N1 N 0.3592(6) 0.4175(5) 0.1051(5) 0.0513(17) Uani 1 1 d . . . . .
N2 N 0.3147(6) 0.5057(4) 0.1300(5) 0.0503(17) Uani 1 1 d . . . . .
N3 N 0.5213(6) 0.3669(4) 0.2768(5) 0.0454(16) Uani 1 1 d . . . . .
N4 N 0.5149(6) 0.4329(5) 0.3545(5) 0.0472(17) Uani 1 1 d . . . . .
N5 N 0.2956(6) 0.3051(4) 0.2354(5) 0.0495(17) Uani 1 1 d . . . . .
N6 N 0.2345(6) 0.3723(4) 0.2831(5) 0.0509(16) Uani 1 1 d . . . . .
P1 P -0.00228(19) 0.63006(16) 0.29037(17) 0.0521(5) Uani 1 1 d . . . . .
O1 O 0.1217(5) 0.5820(3) 0.2864(4) 0.0530(14) Uani 1 1 d . . . . .
O2 O 0.3321(5) 0.4937(4) 0.4940(4) 0.0540(14) Uani 1 1 d . . . . .
Se1 Se -0.04167(10) 0.63816(8) 0.43936(8) 0.0810(3) Uani 1 1 d . . . . .
C1 C 0.3503(8) 0.4151(7) 0.0007(7) 0.061(2) Uani 1 1 d . . . . .
C2 C 0.3027(9) 0.5025(8) -0.0424(7) 0.071(3) Uani 1 1 d . . . . .
H2A H 0.289149 0.521817 -0.112863 0.085 Uiso 1 1 calc R U . . .
C3 C 0.2784(7) 0.5569(7) 0.0384(6) 0.059(2) Uani 1 1 d . . . . .
C4 C 0.3850(10) 0.3260(7) -0.0539(7) 0.088(3) Uani 1 1 d . . . . .
H4A H 0.374351 0.340600 -0.127630 0.133 Uiso 1 1 calc R U . . .
H4B H 0.330858 0.271935 -0.047804 0.133 Uiso 1 1 calc R U . . .
H4C H 0.471764 0.308541 -0.020989 0.133 Uiso 1 1 calc R U . . .
C5 C 0.2164(9) 0.6564(7) 0.0303(7) 0.083(3) Uani 1 1 d . . . . .
H5A H 0.160860 0.665023 -0.039908 0.124 Uiso 1 1 calc R U . . .
H5B H 0.280395 0.706721 0.044262 0.124 Uiso 1 1 calc R U . . .
H5C H 0.168353 0.660961 0.081483 0.124 Uiso 1 1 calc R U . . .
C6 C 0.6406(9) 0.3304(6) 0.2975(7) 0.058(2) Uani 1 1 d . . . . .
C7 C 0.7100(8) 0.3726(7) 0.3906(7) 0.060(2) Uani 1 1 d . . . . .
H7A H 0.795116 0.361449 0.424936 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6292(8) 0.4345(6) 0.4228(6) 0.052(2) Uani 1 1 d . . . . .
C9 C 0.6826(9) 0.2572(7) 0.2281(8) 0.089(3) Uani 1 1 d . . . . .
H9A H 0.765567 0.233077 0.264265 0.134 Uiso 1 1 calc R U . . .
H9B H 0.685273 0.288442 0.162863 0.134 Uiso 1 1 calc R U . . .
H9C H 0.623861 0.203152 0.212688 0.134 Uiso 1 1 calc R U . . .
C10 C 0.6642(8) 0.4927(6) 0.5237(6) 0.071(3) Uani 1 1 d . . . . .
H10A H 0.706674 0.450717 0.581554 0.107 Uiso 1 1 calc R U . . .
H10B H 0.588836 0.519184 0.537126 0.107 Uiso 1 1 calc R U . . .
H10C H 0.719633 0.545734 0.517161 0.107 Uiso 1 1 calc R U . . .
C11 C 0.2440(9) 0.2161(6) 0.2367(7) 0.065(2) Uani 1 1 d . . . . .
C12 C 0.1483(8) 0.2251(6) 0.2839(7) 0.074(3) Uani 1 1 d . . . . .
H12A H 0.096523 0.174626 0.296026 0.089 Uiso 1 1 calc R U . . .
C13 C 0.1423(7) 0.3222(5) 0.3100(6) 0.051(2) Uani 1 1 d . . . . .
C14 C 0.2904(10) 0.1254(7) 0.1912(9) 0.104(4) Uani 1 1 d . . . . .
H14A H 0.237613 0.070170 0.196275 0.156 Uiso 1 1 calc R U . . .
H14B H 0.376411 0.111626 0.230547 0.156 Uiso 1 1 calc R U . . .
H14C H 0.286702 0.136788 0.117949 0.156 Uiso 1 1 calc R U . . .
C15 C 0.0548(8) 0.3685(6) 0.3653(7) 0.067(2) Uani 1 1 d . . . . .
H15A H 0.038545 0.323134 0.416300 0.100 Uiso 1 1 calc R U . . .
H15B H -0.023609 0.385054 0.314085 0.100 Uiso 1 1 calc R U . . .
H15C H 0.093069 0.427204 0.401002 0.100 Uiso 1 1 calc R U . . .
C16 C 0.4416(9) 0.6996(5) 0.2606(7) 0.056(2) Uani 1 1 d . . . . .
H16A H 0.464889 0.706322 0.193744 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3307(8) 0.7386(6) 0.2814(7) 0.056(2) Uani 1 1 d . . . . .
H17A H 0.264566 0.777222 0.231932 0.067 Uiso 1 1 calc R U . . .
C18 C 0.3476(9) 0.7292(6) 0.3907(7) 0.058(2) Uani 1 1 d . . . . .
H18A H 0.292884 0.759589 0.429895 0.070 Uiso 1 1 calc R U . . .
C19 C 0.4647(9) 0.6861(5) 0.4378(7) 0.058(2) Uani 1 1 d . . . . .
H19A H 0.506575 0.682349 0.514241 0.069 Uiso 1 1 calc R U . . .
C20 C 0.5213(9) 0.6688(5) 0.3564(8) 0.059(3) Uani 1 1 d . . . . .
H20A H 0.609970 0.649209 0.367122 0.071 Uiso 1 1 calc R U . . .
C21 C -0.1266(7) 0.5651(5) 0.1946(6) 0.050(2) Uani 1 1 d . . . . .
C22 C -0.1005(8) 0.4989(6) 0.1239(7) 0.061(2) Uani 1 1 d . . . . .
H22A H -0.016542 0.483946 0.127895 0.073 Uiso 1 1 calc R U . . .
C23 C -0.1957(10) 0.4548(7) 0.0479(8) 0.078(3) Uani 1 1 d . . . . .
H23A H -0.175798 0.409810 0.001290 0.094 Uiso 1 1 calc R U . . .
C24 C -0.3190(10) 0.4760(8) 0.0399(8) 0.082(3) Uani 1 1 d . . . . .
H24A H -0.383194 0.447277 -0.013453 0.098 Uiso 1 1 calc R U . . .
C25 C -0.3484(8) 0.5395(9) 0.1104(8) 0.080(3) Uani 1 1 d . . . . .
H25A H -0.432876 0.552962 0.106146 0.096 Uiso 1 1 calc R U . . .
C26 C -0.2534(9) 0.5837(6) 0.1877(7) 0.068(3) Uani 1 1 d . . . . .
H26A H -0.274102 0.626617 0.235822 0.081 Uiso 1 1 calc R U . . .
C27 C -0.0079(8) 0.7520(7) 0.2328(8) 0.062(2) Uani 1 1 d . . . . .
C28 C -0.0362(9) 0.7646(7) 0.1248(9) 0.074(3) Uani 1 1 d . . . . .
H28A H -0.057722 0.709874 0.080698 0.088 Uiso 1 1 calc R U . . .
C29 C -0.0337(11) 0.8553(11) 0.0802(11) 0.107(4) Uani 1 1 d . . . . .
H29A H -0.052442 0.862054 0.006743 0.129 Uiso 1 1 calc R U . . .
C30 C -0.0036(11) 0.9348(11) 0.1438(16) 0.133(7) Uani 1 1 d . . . . .
H30A H -0.004448 0.996800 0.113456 0.160 Uiso 1 1 calc R U . . .
C31 C 0.0277(11) 0.9262(8) 0.2509(13) 0.107(4) Uani 1 1 d . . . . .
H31A H 0.052136 0.981550 0.293545 0.129 Uiso 1 1 calc R U . . .
C32 C 0.0232(8) 0.8345(7) 0.2969(9) 0.084(3) Uani 1 1 d . . . . .
H32A H 0.040986 0.828560 0.370389 0.100 Uiso 1 1 calc R U . . .
C33 C 0.2967(9) 0.5560(8) 0.5703(6) 0.080(3) Uani 0.5 1 d . . P A 1
H33A H 0.214882 0.586216 0.538463 0.096 Uiso 0.5 1 calc R U P A 1
H33B H 0.358974 0.607838 0.593676 0.096 Uiso 0.5 1 calc R U P A 1
C34 C 0.290(3) 0.495(2) 0.661(2) 0.091(10) Uani 0.5 1 d D U P A 1
H34A H 0.202598 0.480886 0.658187 0.109 Uiso 0.5 1 calc R U P A 1
H34B H 0.330129 0.528117 0.727149 0.109 Uiso 0.5 1 calc R U P A 1
C35 C 0.359(3) 0.403(2) 0.651(3) 0.114(13) Uani 0.5 1 d D U P A 1
H35A H 0.443267 0.404712 0.699502 0.136 Uiso 0.5 1 calc R U P A 1
H35B H 0.313911 0.346811 0.668251 0.136 Uiso 0.5 1 calc R U P A 1
C36 C 0.3660(9) 0.3961(6) 0.5433(7) 0.073(3) Uani 0.5 1 d . . P A 1
H36A H 0.307591 0.346359 0.504999 0.088 Uiso 0.5 1 calc R U P A 1
H36B H 0.451267 0.378052 0.542029 0.088 Uiso 0.5 1 calc R U P A 1
C33' C 0.2967(9) 0.5560(8) 0.5703(6) 0.080(3) Uani 0.5 1 d . . P A 2
H33C H 0.241793 0.609140 0.535376 0.096 Uiso 0.5 1 calc R U P A 2
H33D H 0.370937 0.583720 0.620400 0.096 Uiso 0.5 1 calc R U P A 2
C34' C 0.227(2) 0.4863(18) 0.626(2) 0.070(8) Uani 0.5 1 d D U P A 2
H34C H 0.230975 0.509431 0.696728 0.084 Uiso 0.5 1 calc R U P A 2
H34D H 0.138534 0.479837 0.585586 0.084 Uiso 0.5 1 calc R U P A 2
C35' C 0.295(2) 0.3916(17) 0.630(2) 0.057(6) Uani 0.5 1 d D U P A 2
H35C H 0.234724 0.337246 0.615806 0.068 Uiso 0.5 1 calc R U P A 2
H35D H 0.353746 0.382162 0.699122 0.068 Uiso 0.5 1 calc R U P A 2
C36' C 0.3660(9) 0.3961(6) 0.5433(7) 0.073(3) Uani 0.5 1 d . . P A 2
H36C H 0.456915 0.390660 0.574515 0.088 Uiso 0.5 1 calc R U P A 2
H36D H 0.338494 0.343816 0.491518 0.088 Uiso 0.5 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.207(5) . ?
Y1 O2 2.380(5) . ?
Y1 N2 2.480(6) . ?
Y1 N4 2.509(7) . ?
Y1 N6 2.511(6) . ?
Y1 C18 2.687(7) . ?
Y1 C20 2.689(8) . ?
Y1 C16 2.691(7) . ?
Y1 C19 2.697(7) . ?
Y1 C17 2.699(8) . ?
B1 N3 1.528(12) . ?
B1 N1 1.529(12) . ?
B1 N5 1.544(10) . ?
B1 H1' 1.06(7) . ?
N1 C1 1.342(9) . ?
N1 N2 1.366(8) . ?
N2 C3 1.347(9) . ?
N3 C6 1.354(9) . ?
N3 N4 1.370(8) . ?
N4 C8 1.324(9) . ?
N5 C11 1.336(9) . ?
N5 N6 1.377(7) . ?
N6 C13 1.342(8) . ?
P1 O1 1.521(5) . ?
P1 C21 1.808(8) . ?
P1 C27 1.813(9) . ?
P1 Se1 2.111(2) . ?
O2 C33' 1.440(9) . ?
O2 C33 1.440(9) . ?
O2 C36' 1.476(9) . ?
O2 C36 1.476(9) . ?
C1 C2 1.354(11) . ?
C1 C4 1.506(12) . ?
C2 C3 1.374(11) . ?
C2 H2A 0.9300 . ?
C3 C5 1.502(12) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.371(12) . ?
C6 C9 1.502(11) . ?
C7 C8 1.368(10) . ?
C7 H7A 0.9300 . ?
C8 C10 1.495(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.360(10) . ?
C11 C14 1.515(11) . ?
C12 C13 1.367(11) . ?
C12 H12A 0.9300 . ?
C13 C15 1.489(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C20 1.381(11) . ?
C16 C17 1.418(11) . ?
C16 H16A 0.9800 . ?
C17 C18 1.396(11) . ?
C17 H17A 0.9800 . ?
C18 C19 1.392(11) . ?
C18 H18A 0.9800 . ?
C19 C20 1.391(10) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C21 C22 1.373(10) . ?
C21 C26 1.390(11) . ?
C22 C23 1.366(12) . ?
C22 H22A 0.9300 . ?
C23 C24 1.357(13) . ?
C23 H23A 0.9300 . ?
C24 C25 1.364(12) . ?
C24 H24A 0.9300 . ?
C25 C26 1.374(12) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.371(12) . ?
C27 C32 1.384(12) . ?
C28 C29 1.365(14) . ?
C28 H28A 0.9300 . ?
C29 C30 1.347(19) . ?
C29 H29A 0.9300 . ?
C30 C31 1.352(17) . ?
C30 H30A 0.9300 . ?
C31 C32 1.390(14) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.46(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.478(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.43(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C33' C34' 1.52(3) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' C35' 1.478(13) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C35' C36' 1.54(3) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O2 90.87(18) . . ?
O1 Y1 N2 95.6(2) . . ?
O2 Y1 N2 151.77(18) . . ?
O1 Y1 N4 157.01(18) . . ?
O2 Y1 N4 80.67(18) . . ?
N2 Y1 N4 82.8(2) . . ?
O1 Y1 N6 82.13(19) . . ?
O2 Y1 N6 79.76(18) . . ?
N2 Y1 N6 73.99(19) . . ?
N4 Y1 N6 75.4(2) . . ?
O1 Y1 C18 80.5(2) . . ?
O2 Y1 C18 86.9(2) . . ?
N2 Y1 C18 121.2(2) . . ?
N4 Y1 C18 119.9(3) . . ?
N6 Y1 C18 157.9(2) . . ?
O1 Y1 C20 126.8(2) . . ?
O2 Y1 C20 100.5(2) . . ?
N2 Y1 C20 97.5(2) . . ?
N4 Y1 C20 76.0(2) . . ?
N6 Y1 C20 150.9(2) . . ?
C18 Y1 C20 49.0(3) . . ?
O1 Y1 C16 107.1(2) . . ?
O2 Y1 C16 126.7(2) . . ?
N2 Y1 C16 77.4(2) . . ?
N4 Y1 C16 95.0(2) . . ?
N6 Y1 C16 150.7(2) . . ?
C18 Y1 C16 49.5(2) . . ?
C20 Y1 C16 29.7(2) . . ?
O1 Y1 C19 108.8(2) . . ?
O2 Y1 C19 77.0(2) . . ?
N2 Y1 C19 125.9(2) . . ?
N4 Y1 C19 90.2(3) . . ?
N6 Y1 C19 154.4(2) . . ?
C18 Y1 C19 30.0(2) . . ?
C20 Y1 C19 29.9(2) . . ?
C16 Y1 C19 49.8(3) . . ?
O1 Y1 C17 78.9(2) . . ?
O2 Y1 C17 116.9(2) . . ?
N2 Y1 C17 91.4(2) . . ?
N4 Y1 C17 124.0(2) . . ?
N6 Y1 C17 154.7(2) . . ?
C18 Y1 C17 30.1(2) . . ?
C20 Y1 C17 49.6(3) . . ?
C16 Y1 C17 30.5(2) . . ?
C19 Y1 C17 50.0(3) . . ?
N3 B1 N1 112.8(7) . . ?
N3 B1 N5 110.6(7) . . ?
N1 B1 N5 110.3(7) . . ?
N3 B1 H1' 111(4) . . ?
N1 B1 H1' 109(4) . . ?
N5 B1 H1' 103(4) . . ?
C1 N1 N2 109.4(7) . . ?
C1 N1 B1 128.8(7) . . ?
N2 N1 B1 121.7(6) . . ?
C3 N2 N1 106.2(6) . . ?
C3 N2 Y1 134.1(6) . . ?
N1 N2 Y1 119.7(4) . . ?
C6 N3 N4 109.5(7) . . ?
C6 N3 B1 128.1(7) . . ?
N4 N3 B1 122.2(6) . . ?
C8 N4 N3 106.2(6) . . ?
C8 N4 Y1 134.8(5) . . ?
N3 N4 Y1 117.2(5) . . ?
C11 N5 N6 109.5(6) . . ?
C11 N5 B1 129.1(7) . . ?
N6 N5 B1 121.4(6) . . ?
C13 N6 N5 106.1(5) . . ?
C13 N6 Y1 135.0(5) . . ?
N5 N6 Y1 118.6(4) . . ?
O1 P1 C21 106.1(3) . . ?
O1 P1 C27 107.8(3) . . ?
C21 P1 C27 103.0(4) . . ?
O1 P1 Se1 117.7(2) . . ?
C21 P1 Se1 111.0(2) . . ?
C27 P1 Se1 110.1(3) . . ?
P1 O1 Y1 163.4(3) . . ?
C33' O2 C36' 107.9(6) . . ?
C33 O2 C36 107.9(6) . . ?
C33' O2 Y1 124.1(5) . . ?
C33 O2 Y1 124.1(5) . . ?
C36' O2 Y1 127.9(4) . . ?
C36 O2 Y1 127.9(4) . . ?
N1 C1 C2 108.4(7) . . ?
N1 C1 C4 122.9(9) . . ?
C2 C1 C4 128.6(8) . . ?
C1 C2 C3 106.5(8) . . ?
C1 C2 H2A 126.7 . . ?
C3 C2 H2A 126.7 . . ?
N2 C3 C2 109.5(8) . . ?
N2 C3 C5 122.9(7) . . ?
C2 C3 C5 127.5(8) . . ?
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 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 107.2(7) . . ?
N3 C6 C9 124.1(9) . . ?
C7 C6 C9 128.7(9) . . ?
C8 C7 C6 106.3(8) . . ?
C8 C7 H7A 126.9 . . ?
C6 C7 H7A 126.9 . . ?
N4 C8 C7 110.8(8) . . ?
N4 C8 C10 124.8(8) . . ?
C7 C8 C10 124.4(9) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 107.8(7) . . ?
N5 C11 C14 122.8(7) . . ?
C12 C11 C14 129.4(8) . . ?
C11 C12 C13 107.2(7) . . ?
C11 C12 H12A 126.4 . . ?
C13 C12 H12A 126.4 . . ?
N6 C13 C12 109.4(7) . . ?
N6 C13 C15 122.9(6) . . ?
C12 C13 C15 127.5(7) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?
C20 C16 C17 107.6(8) . . ?
C20 C16 Y1 75.1(4) . . ?
C17 C16 Y1 75.0(4) . . ?
C20 C16 H16A 125.6 . . ?
C17 C16 H16A 125.6 . . ?
Y1 C16 H16A 125.6 . . ?
C18 C17 C16 106.3(8) . . ?
C18 C17 Y1 74.5(5) . . ?
C16 C17 Y1 74.4(4) . . ?
C18 C17 H17A 126.2 . . ?
C16 C17 H17A 126.2 . . ?
Y1 C17 H17A 126.2 . . ?
C19 C18 C17 109.8(7) . . ?
C19 C18 Y1 75.4(4) . . ?
C17 C18 Y1 75.4(4) . . ?
C19 C18 H18A 124.6 . . ?
C17 C18 H18A 124.6 . . ?
Y1 C18 H18A 124.6 . . ?
C20 C19 C18 106.4(8) . . ?
C20 C19 Y1 74.7(4) . . ?
C18 C19 Y1 74.6(5) . . ?
C20 C19 H19A 126.2 . . ?
C18 C19 H19A 126.2 . . ?
Y1 C19 H19A 126.2 . . ?
C16 C20 C19 109.9(8) . . ?
C16 C20 Y1 75.2(5) . . ?
C19 C20 Y1 75.4(4) . . ?
C16 C20 H20A 124.6 . . ?
C19 C20 H20A 124.6 . . ?
Y1 C20 H20A 124.6 . . ?
C22 C21 C26 117.7(8) . . ?
C22 C21 P1 121.9(6) . . ?
C26 C21 P1 120.4(6) . . ?
C23 C22 C21 121.2(8) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C24 C23 C22 120.6(9) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 119.8(10) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C24 C25 C26 120.1(8) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C21 120.7(8) . . ?
C25 C26 H26A 119.7 . . ?
C21 C26 H26A 119.7 . . ?
C28 C27 C32 118.2(9) . . ?
C28 C27 P1 120.9(8) . . ?
C32 C27 P1 120.8(8) . . ?
C29 C28 C27 121.8(11) . . ?
C29 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
C30 C29 C28 119.2(14) . . ?
C30 C29 H29A 120.4 . . ?
C28 C29 H29A 120.4 . . ?
C29 C30 C31 121.4(13) . . ?
C29 C30 H30A 119.3 . . ?
C31 C30 H30A 119.3 . . ?
C30 C31 C32 119.7(12) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C27 C32 C31 119.6(11) . . ?
C27 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
O2 C33 C34 108.1(13) . . ?
O2 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
O2 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
C33 C34 C35 106(2) . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
C35 C34 H34B 110.6 . . ?
H34A C34 H34B 108.8 . . ?
C36 C35 C34 108(2) . . ?
C36 C35 H35A 110.1 . . ?
C34 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 O2 107.0(14) . . ?
C35 C36 H36A 110.3 . . ?
O2 C36 H36A 110.3 . . ?
C35 C36 H36B 110.3 . . ?
O2 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
O2 C33' C34' 103.4(11) . . ?
O2 C33' H33C 111.1 . . ?
C34' C33' H33C 111.1 . . ?
O2 C33' H33D 111.1 . . ?
C34' C33' H33D 111.1 . . ?
H33C C33' H33D 109.0 . . ?
C35' C34' C33' 104.2(18) . . ?
C35' C34' H34C 110.9 . . ?
C33' C34' H34C 110.9 . . ?
C35' C34' H34D 110.9 . . ?
C33' C34' H34D 110.9 . . ?
H34C C34' H34D 108.9 . . ?
C34' C35' C36' 106.9(18) . . ?
C34' C35' H35C 110.3 . . ?
C36' C35' H35C 110.3 . . ?
C34' C35' H35D 110.3 . . ?
C36' C35' H35D 110.3 . . ?
H35C C35' H35D 108.6 . . ?
O2 C36' C35' 103.8(10) . . ?
O2 C36' H36C 111.0 . . ?
C35' C36' H36C 111.0 . . ?
O2 C36' H36D 111.0 . . ?
C35' C36' H36D 111.0 . . ?
H36C C36' H36D 109.0 . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_platon_sqd
_database_code_depnum_ccdc_archive 'CCDC 1451646'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Department of Chemistry, Fudan University
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-06-07 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            'C56 H70 B2 N12 P Se2 Y'
_chemical_formula_weight         1210.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.069(4)
_cell_length_b                   14.446(4)
_cell_length_c                   29.276(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.628(4)
_cell_angle_gamma                90
_cell_volume                     5950(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1006
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      19.84

_exptl_crystal_description       red
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             2488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.277
_shelx_estimated_absorpt_T_min   0.685
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5985
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24415
_diffrn_reflns_av_unetI/netI     0.1286
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.391
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10516
_reflns_number_gt                4359
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+0.2532P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10516
_refine_ls_number_parameters     598
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 0.500 0.000 408 109 ' '
2 -0.025 1.000 0.500 408 109 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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
Y1 Y 0.25320(4) 0.24339(4) 0.16903(2) 0.05272(19) Uani 1 1 d . . . . .
B1 B 0.4556(4) 0.2432(6) 0.2343(2) 0.060(2) Uani 1 1 d . U . . .
H1' H 0.517(3) 0.241(3) 0.2582(16) 0.072 Uiso 1 1 d . U . . .
B2 B 0.0714(5) 0.2258(4) 0.0927(2) 0.0484(19) Uani 1 1 d . . . . .
H2' H 0.020(3) 0.207(3) 0.0649(15) 0.058 Uiso 1 1 d . U . . .
N1 N 0.3683(3) 0.2508(3) 0.26625(16) 0.0534(12) Uani 1 1 d . . . . .
N2 N 0.2767(3) 0.2594(3) 0.24863(16) 0.0584(13) Uani 1 1 d . . . . .
N3 N 0.4589(3) 0.3262(3) 0.20044(16) 0.0519(13) Uani 1 1 d . . . . .
N4 N 0.3831(3) 0.3479(3) 0.17202(17) 0.0552(14) Uani 1 1 d . . . . .
N5 N 0.4498(3) 0.1502(3) 0.20805(16) 0.0500(13) Uani 1 1 d . U . . .
N6 N 0.3724(3) 0.1304(3) 0.18080(16) 0.0542(13) Uani 1 1 d . U . . .
N7 N 0.1662(3) 0.2242(3) 0.06579(16) 0.0523(13) Uani 1 1 d . . . . .
N8 N 0.2525(3) 0.2261(3) 0.08893(16) 0.0625(14) Uani 1 1 d . . . . .
N9 N 0.0706(3) 0.1400(3) 0.12518(15) 0.0429(11) Uani 1 1 d . . . . .
N10 N 0.1253(3) 0.1373(3) 0.16432(15) 0.0453(12) Uani 1 1 d . . . . .
N11 N 0.0600(3) 0.3178(3) 0.12007(14) 0.0391(11) Uani 1 1 d . . . . .
N12 N 0.1292(3) 0.3476(3) 0.15015(15) 0.0465(12) Uani 1 1 d . . . . .
P1 P 0.77743(10) 0.25049(12) 0.35124(5) 0.0596(4) Uani 1 1 d . . . . .
Se1 Se 0.71709(5) 0.12743(6) 0.37757(3) 0.0966(3) Uani 1 1 d . . . . .
Se2 Se 0.69303(5) 0.37366(5) 0.35088(3) 0.0932(3) Uani 1 1 d . . . . .
C1 C 0.3653(4) 0.2456(4) 0.3118(2) 0.0560(15) Uani 1 1 d . . . . .
C2 C 0.2716(4) 0.2548(4) 0.3236(2) 0.0750(18) Uani 1 1 d . . . . .
H2A H 0.248208 0.255379 0.353151 0.090 Uiso 1 1 calc R U . . .
C3 C 0.2185(4) 0.2629(4) 0.2842(2) 0.0659(18) Uani 1 1 d . . . . .
C4 C 0.4514(4) 0.2330(4) 0.3415(2) 0.084(2) Uani 1 1 d . . . . .
H4A H 0.432842 0.231103 0.372914 0.126 Uiso 1 1 calc R U . . .
H4B H 0.482467 0.176103 0.333651 0.126 Uiso 1 1 calc R U . . .
H4C H 0.494294 0.283811 0.336921 0.126 Uiso 1 1 calc R U . . .
C5 C 0.1135(4) 0.2725(5) 0.2785(2) 0.093(2) Uani 1 1 d . . . . .
H5A H 0.084355 0.273695 0.307962 0.139 Uiso 1 1 calc R U . . .
H5B H 0.099456 0.329043 0.262558 0.139 Uiso 1 1 calc R U . . .
H5C H 0.089250 0.221013 0.261233 0.139 Uiso 1 1 calc R U . . .
C6 C 0.5338(4) 0.3785(4) 0.1912(2) 0.0673(19) Uani 1 1 d . . . . .
C7 C 0.5056(5) 0.4347(4) 0.1575(2) 0.079(2) Uani 1 1 d . . . . .
H7A H 0.542854 0.480369 0.144215 0.095 Uiso 1 1 calc R U . . .
C8 C 0.4135(5) 0.4149(4) 0.1454(2) 0.071(2) Uani 1 1 d . . . . .
C9 C 0.6288(4) 0.3716(4) 0.2138(2) 0.095(2) Uani 1 1 d . . . . .
H9A H 0.670675 0.416986 0.201051 0.142 Uiso 1 1 calc R U . . .
H9B H 0.622446 0.382543 0.245979 0.142 Uiso 1 1 calc R U . . .
H9C H 0.654449 0.310867 0.209000 0.142 Uiso 1 1 calc R U . . .
C10 C 0.3496(4) 0.4558(4) 0.1105(2) 0.094(2) Uani 1 1 d . . . . .
H10A H 0.382800 0.503324 0.094231 0.141 Uiso 1 1 calc R U . . .
H10B H 0.329385 0.408525 0.089446 0.141 Uiso 1 1 calc R U . . .
H10C H 0.295048 0.482003 0.125049 0.141 Uiso 1 1 calc R U . . .
C11 C 0.5152(4) 0.0861(4) 0.2053(2) 0.0625(18) Uani 1 1 d . U . . .
C12 C 0.4794(4) 0.0167(5) 0.1771(2) 0.0746(19) Uani 1 1 d . U . . .
H12A H 0.507580 -0.039492 0.169667 0.089 Uiso 1 1 calc R U . . .
C13 C 0.3915(4) 0.0506(5) 0.1626(2) 0.0618(17) Uani 1 1 d . U . . .
C14 C 0.6093(4) 0.0878(4) 0.2300(2) 0.098(3) Uani 1 1 d . . . . .
H14A H 0.644752 0.033261 0.222473 0.148 Uiso 1 1 calc R U . . .
H14B H 0.644274 0.141737 0.221007 0.148 Uiso 1 1 calc R U . . .
H14C H 0.598888 0.089571 0.262350 0.148 Uiso 1 1 calc R U . . .
C15 C 0.3235(4) 0.0000(5) 0.1300(2) 0.103(2) Uani 1 1 d . . . . .
H15A H 0.351634 -0.057389 0.120611 0.155 Uiso 1 1 calc R U . . .
H15B H 0.264753 -0.012285 0.145232 0.155 Uiso 1 1 calc R U . . .
H15C H 0.311314 0.037870 0.103594 0.155 Uiso 1 1 calc R U . . .
C16 C 0.1802(5) 0.2171(4) 0.0203(2) 0.0643(18) Uani 1 1 d . . . . .
C17 C 0.2769(5) 0.2140(4) 0.0149(2) 0.086(2) Uani 1 1 d . . . . .
H17A H 0.308347 0.208613 -0.012761 0.103 Uiso 1 1 calc R U . . .
C18 C 0.3191(5) 0.2202(4) 0.0567(2) 0.0707(19) Uani 1 1 d . . . . .
C19 C 0.1013(5) 0.2056(4) -0.0132(2) 0.093(2) Uani 1 1 d . . . . .
H19A H 0.126661 0.202014 -0.043469 0.140 Uiso 1 1 calc R U . . .
H19B H 0.067188 0.149745 -0.006562 0.140 Uiso 1 1 calc R U . . .
H19C H 0.059034 0.257559 -0.011267 0.140 Uiso 1 1 calc R U . . .
C20 C 0.4228(4) 0.2156(5) 0.0685(2) 0.113(3) Uani 1 1 d . . . . .
H20A H 0.458993 0.211627 0.040955 0.169 Uiso 1 1 calc R U . . .
H20B H 0.440993 0.270341 0.085054 0.169 Uiso 1 1 calc R U . . .
H20C H 0.435058 0.162056 0.087054 0.169 Uiso 1 1 calc R U . . .
C21 C 0.0177(4) 0.0656(4) 0.1210(2) 0.0507(16) Uani 1 1 d . . . . .
C22 C 0.0380(4) 0.0095(4) 0.1581(2) 0.0612(17) Uani 1 1 d . . . . .
H22A H 0.012882 -0.048782 0.164112 0.073 Uiso 1 1 calc R U . . .
C23 C 0.1034(4) 0.0578(4) 0.1847(2) 0.0511(16) Uani 1 1 d . . . . .
C24 C -0.0496(4) 0.0479(4) 0.0823(2) 0.085(2) Uani 1 1 d . . . . .
H24A H -0.080167 -0.010789 0.086613 0.128 Uiso 1 1 calc R U . . .
H24B H -0.096689 0.095993 0.081245 0.128 Uiso 1 1 calc R U . . .
H24C H -0.015328 0.047197 0.054124 0.128 Uiso 1 1 calc R U . . .
C25 C 0.1477(4) 0.0299(4) 0.2288(2) 0.090(2) Uani 1 1 d . . . . .
H25A H 0.122936 -0.029172 0.237906 0.136 Uiso 1 1 calc R U . . .
H25B H 0.215325 0.025420 0.225331 0.136 Uiso 1 1 calc R U . . .
H25C H 0.133518 0.075203 0.251705 0.136 Uiso 1 1 calc R U . . .
C26 C -0.0124(4) 0.3762(4) 0.11875(19) 0.0464(15) Uani 1 1 d . . . . .
C27 C 0.0086(4) 0.4447(4) 0.1477(2) 0.0562(17) Uani 1 1 d . . . . .
H27A H -0.028331 0.496595 0.153731 0.067 Uiso 1 1 calc R U . . .
C28 C 0.0954(4) 0.4238(4) 0.1670(2) 0.0526(16) Uani 1 1 d . . . . .
C29 C -0.1004(4) 0.3638(4) 0.0913(2) 0.0686(18) Uani 1 1 d . . . . .
H29A H -0.142040 0.415411 0.096154 0.103 Uiso 1 1 calc R U . . .
H29B H -0.084726 0.360163 0.059502 0.103 Uiso 1 1 calc R U . . .
H29C H -0.131579 0.307703 0.100369 0.103 Uiso 1 1 calc R U . . .
C30 C 0.1530(4) 0.4792(4) 0.2008(2) 0.082(2) Uani 1 1 d . . . . .
H30A H 0.117795 0.533028 0.209721 0.123 Uiso 1 1 calc R U . . .
H30B H 0.166433 0.441912 0.227286 0.123 Uiso 1 1 calc R U . . .
H30C H 0.211637 0.497896 0.187121 0.123 Uiso 1 1 calc R U . . .
C31 C 0.8888(4) 0.2773(5) 0.3822(2) 0.067(2) Uani 1 1 d . . . . .
C32 C 0.9623(5) 0.2113(6) 0.3806(3) 0.105(3) Uani 1 1 d . . . . .
H32A H 0.955227 0.157316 0.363661 0.126 Uiso 1 1 calc R U . . .
C33 C 1.0464(6) 0.2291(7) 0.4053(3) 0.123(3) Uani 1 1 d . . . . .
H33A H 1.096748 0.187350 0.404827 0.148 Uiso 1 1 calc R U . . .
C34 C 1.0531(7) 0.3157(8) 0.4319(3) 0.121(4) Uani 1 1 d . . . . .
H34A H 1.108393 0.329437 0.448167 0.145 Uiso 1 1 calc R U . . .
C35 C 0.9820(6) 0.3726(6) 0.4326(3) 0.109(3) Uani 1 1 d . . . . .
H35A H 0.987244 0.426278 0.449986 0.130 Uiso 1 1 calc R U . . .
C36 C 0.8987(5) 0.3566(5) 0.4084(2) 0.087(2) Uani 1 1 d . . . . .
H36A H 0.849133 0.399100 0.409787 0.105 Uiso 1 1 calc R U . . .
C37 C 0.8214(3) 0.2307(5) 0.29370(19) 0.0568(17) Uani 1 1 d . . . . .
C38 C 0.8462(4) 0.3082(5) 0.2667(2) 0.0754(19) Uani 1 1 d . . . . .
H38A H 0.840351 0.367967 0.278110 0.090 Uiso 1 1 calc R U . . .
C39 C 0.8799(5) 0.2930(7) 0.2224(3) 0.103(3) Uani 1 1 d . . . . .
H39A H 0.897213 0.341817 0.203493 0.124 Uiso 1 1 calc R U . . .
C40 C 0.8864(5) 0.1959(8) 0.2072(3) 0.105(3) Uani 1 1 d . . . . .
H40A H 0.906661 0.182649 0.177822 0.126 Uiso 1 1 calc R U . . .
C41 C 0.8637(5) 0.1274(6) 0.2350(3) 0.100(3) Uani 1 1 d . . . . .
H41A H 0.871650 0.066829 0.225042 0.120 Uiso 1 1 calc R U . . .
C42 C 0.8297(5) 0.1418(5) 0.2771(2) 0.075(2) Uani 1 1 d . . . . .
H42A H 0.811828 0.091802 0.295114 0.091 Uiso 1 1 calc R U . . .
C43 C 0.6779(6) 0.1311(8) 0.0775(4) 0.210(5) Uani 1 1 d D . . . .
H43A H 0.659032 0.069151 0.085007 0.315 Uiso 1 1 calc R U . . .
H43B H 0.718815 0.154878 0.101215 0.315 Uiso 1 1 calc R U . . .
H43C H 0.622475 0.169635 0.074802 0.315 Uiso 1 1 calc R U . . .
C44 C 0.7273(4) 0.1308(7) 0.03527(19) 0.129(4) Uani 1 1 d G . . . .
C45 C 0.7626(5) 0.2119(5) 0.0164(3) 0.155(5) Uani 1 1 d DG . . . .
H45A H 0.751205 0.268491 0.030474 0.186 Uiso 1 1 calc R U . . .
C46 C 0.8150(5) 0.2085(6) -0.0236(3) 0.173(6) Uani 1 1 d G . . . .
H46A H 0.838653 0.262821 -0.036192 0.207 Uiso 1 1 calc R U . . .
C47 C 0.8321(4) 0.1240(8) -0.04461(19) 0.158(4) Uani 1 1 d G . . . .
H47A H 0.867167 0.121744 -0.071339 0.190 Uiso 1 1 calc R U . . .
C48 C 0.7968(5) 0.0429(5) -0.0257(3) 0.144(4) Uani 1 1 d G . . . .
H48A H 0.808232 -0.013665 -0.039819 0.173 Uiso 1 1 calc R U . . .
C49 C 0.7444(5) 0.0463(5) 0.0142(3) 0.135(4) Uani 1 1 d DG . . . .
H49A H 0.720783 -0.007997 0.026848 0.162 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N8 2.358(5) . ?
Y1 N2 2.361(5) . ?
Y1 N6 2.363(4) . ?
Y1 N12 2.365(4) . ?
Y1 N10 2.366(4) . ?
Y1 N4 2.371(4) . ?
B1 N5 1.550(8) . ?
B1 N1 1.556(7) . ?
B1 N3 1.557(8) . ?
B1 H1' 1.10(5) . ?
B2 N7 1.557(7) . ?
B2 N11 1.561(7) . ?
B2 N9 1.561(7) . ?
B2 H2' 1.11(4) . ?
N1 C1 1.336(6) . ?
N1 N2 1.388(5) . ?
N2 C3 1.333(6) . ?
N3 C6 1.326(6) . ?
N3 N4 1.382(5) . ?
N4 C8 1.317(7) . ?
N5 C11 1.308(6) . ?
N5 N6 1.374(5) . ?
N6 C13 1.299(6) . ?
N7 C16 1.353(6) . ?
N7 N8 1.384(5) . ?
N8 C18 1.339(7) . ?
N9 C21 1.313(6) . ?
N9 N10 1.374(5) . ?
N10 C23 1.331(6) . ?
N11 C26 1.323(5) . ?
N11 N12 1.374(5) . ?
N12 C28 1.299(6) . ?
P1 C37 1.823(6) . ?
P1 C31 1.844(6) . ?
P1 Se1 2.1189(18) . ?
P1 Se2 2.1391(18) . ?
C1 C2 1.372(7) . ?
C1 C4 1.495(7) . ?
C2 C3 1.371(7) . ?
C2 H2A 0.9300 . ?
C3 C5 1.491(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.334(7) . ?
C6 C9 1.489(7) . ?
C7 C8 1.370(7) . ?
C7 H7A 0.9300 . ?
C8 C10 1.478(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.389(7) . ?
C11 C14 1.502(7) . ?
C12 C13 1.393(7) . ?
C12 H12A 0.9300 . ?
C13 C15 1.530(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.372(8) . ?
C16 C19 1.482(7) . ?
C17 C18 1.358(8) . ?
C17 H17A 0.9300 . ?
C18 C20 1.498(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.385(7) . ?
C21 C24 1.490(7) . ?
C22 C23 1.386(7) . ?
C22 H22A 0.9300 . ?
C23 C25 1.485(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.336(6) . ?
C26 C29 1.480(6) . ?
C27 C28 1.372(7) . ?
C27 H27A 0.9300 . ?
C28 C30 1.504(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C36 1.384(8) . ?
C31 C32 1.407(8) . ?
C32 C33 1.403(9) . ?
C32 H32A 0.9300 . ?
C33 C34 1.477(11) . ?
C33 H33A 0.9300 . ?
C34 C35 1.294(10) . ?
C34 H34A 0.9300 . ?
C35 C36 1.382(8) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C42 1.378(7) . ?
C37 C38 1.417(8) . ?
C38 C39 1.403(9) . ?
C38 H38A 0.9300 . ?
C39 C40 1.475(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.322(9) . ?
C40 H40A 0.9300 . ?
C41 C42 1.343(9) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.426(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46A 0.9300 . ?
C47 C48 1.3900 . ?
C47 H47A 0.9300 . ?
C48 C49 1.3900 . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9300 . ?

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
N8 Y1 N2 172.18(15) . . ?
N8 Y1 N6 93.86(16) . . ?
N2 Y1 N6 80.33(16) . . ?
N8 Y1 N12 80.78(16) . . ?
N2 Y1 N12 105.27(16) . . ?
N6 Y1 N12 173.88(16) . . ?
N8 Y1 N10 83.03(16) . . ?
N2 Y1 N10 102.65(16) . . ?
N6 Y1 N10 95.68(15) . . ?
N12 Y1 N10 80.80(14) . . ?
N8 Y1 N4 95.68(16) . . ?
N2 Y1 N4 78.56(16) . . ?
N6 Y1 N4 83.62(15) . . ?
N12 Y1 N4 99.79(15) . . ?
N10 Y1 N4 178.49(16) . . ?
N5 B1 N1 108.8(5) . . ?
N5 B1 N3 110.7(5) . . ?
N1 B1 N3 110.9(5) . . ?
N5 B1 H1' 109(2) . . ?
N1 B1 H1' 104(2) . . ?
N3 B1 H1' 113(3) . . ?
N7 B2 N11 111.4(4) . . ?
N7 B2 N9 108.0(5) . . ?
N11 B2 N9 111.2(5) . . ?
N7 B2 H2' 100(2) . . ?
N11 B2 H2' 121(2) . . ?
N9 B2 H2' 104(2) . . ?
C1 N1 N2 109.7(4) . . ?
C1 N1 B1 129.0(5) . . ?
N2 N1 B1 121.2(5) . . ?
C3 N2 N1 106.7(4) . . ?
C3 N2 Y1 134.0(4) . . ?
N1 N2 Y1 118.5(3) . . ?
C6 N3 N4 111.0(5) . . ?
C6 N3 B1 126.7(5) . . ?
N4 N3 B1 122.0(5) . . ?
C8 N4 N3 105.6(5) . . ?
C8 N4 Y1 134.5(4) . . ?
N3 N4 Y1 117.9(3) . . ?
C11 N5 N6 111.7(5) . . ?
C11 N5 B1 127.7(5) . . ?
N6 N5 B1 120.4(4) . . ?
C13 N6 N5 104.9(4) . . ?
C13 N6 Y1 134.6(4) . . ?
N5 N6 Y1 119.9(3) . . ?
C16 N7 N8 110.3(5) . . ?
C16 N7 B2 129.4(5) . . ?
N8 N7 B2 120.2(4) . . ?
C18 N8 N7 105.7(5) . . ?
C18 N8 Y1 135.3(4) . . ?
N7 N8 Y1 118.9(3) . . ?
C21 N9 N10 111.5(4) . . ?
C21 N9 B2 126.9(5) . . ?
N10 N9 B2 121.5(4) . . ?
C23 N10 N9 105.5(4) . . ?
C23 N10 Y1 135.4(4) . . ?
N9 N10 Y1 116.7(3) . . ?
C26 N11 N12 111.1(4) . . ?
C26 N11 B2 127.7(5) . . ?
N12 N11 B2 121.3(4) . . ?
C28 N12 N11 104.4(4) . . ?
C28 N12 Y1 136.3(4) . . ?
N11 N12 Y1 117.8(3) . . ?
C37 P1 C31 101.1(3) . . ?
C37 P1 Se1 110.2(2) . . ?
C31 P1 Se1 109.8(2) . . ?
C37 P1 Se2 108.7(2) . . ?
C31 P1 Se2 107.2(3) . . ?
Se1 P1 Se2 118.37(7) . . ?
N1 C1 C2 106.6(5) . . ?
N1 C1 C4 123.5(5) . . ?
C2 C1 C4 129.8(6) . . ?
C3 C2 C1 108.2(6) . . ?
C3 C2 H2A 125.9 . . ?
C1 C2 H2A 125.9 . . ?
N2 C3 C2 108.7(5) . . ?
N2 C3 C5 122.1(6) . . ?
C2 C3 C5 129.2(6) . . ?
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 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 105.5(5) . . ?
N3 C6 C9 125.6(6) . . ?
C7 C6 C9 128.9(7) . . ?
C6 C7 C8 109.6(6) . . ?
C6 C7 H7A 125.2 . . ?
C8 C7 H7A 125.2 . . ?
N4 C8 C7 108.3(6) . . ?
N4 C8 C10 120.3(6) . . ?
C7 C8 C10 131.4(7) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 107.3(5) . . ?
N5 C11 C14 125.1(6) . . ?
C12 C11 C14 127.6(6) . . ?
C11 C12 C13 104.0(6) . . ?
C11 C12 H12A 128.0 . . ?
C13 C12 H12A 128.0 . . ?
N6 C13 C12 111.9(6) . . ?
N6 C13 C15 123.3(6) . . ?
C12 C13 C15 124.7(6) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?
N7 C16 C17 105.7(6) . . ?
N7 C16 C19 122.9(6) . . ?
C17 C16 C19 131.1(6) . . ?
C18 C17 C16 108.6(6) . . ?
C18 C17 H17A 125.7 . . ?
C16 C17 H17A 125.7 . . ?
N8 C18 C17 109.7(6) . . ?
N8 C18 C20 121.9(6) . . ?
C17 C18 C20 128.3(7) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 C22 107.1(5) . . ?
N9 C21 C24 124.5(5) . . ?
C22 C21 C24 128.4(6) . . ?
C21 C22 C23 106.0(5) . . ?
C21 C22 H22A 127.0 . . ?
C23 C22 H22A 127.0 . . ?
N10 C23 C22 109.9(5) . . ?
N10 C23 C25 121.8(5) . . ?
C22 C23 C25 128.3(6) . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N11 C26 C27 106.8(5) . . ?
N11 C26 C29 125.4(5) . . ?
C27 C26 C29 127.9(5) . . ?
C26 C27 C28 106.7(5) . . ?
C26 C27 H27A 126.6 . . ?
C28 C27 H27A 126.6 . . ?
N12 C28 C27 111.0(5) . . ?
N12 C28 C30 120.3(5) . . ?
C27 C28 C30 128.6(6) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 120.7(6) . . ?
C36 C31 P1 121.7(6) . . ?
C32 C31 P1 117.5(6) . . ?
C33 C32 C31 118.4(8) . . ?
C33 C32 H32A 120.8 . . ?
C31 C32 H32A 120.8 . . ?
C32 C33 C34 118.3(8) . . ?
C32 C33 H33A 120.9 . . ?
C34 C33 H33A 120.9 . . ?
C35 C34 C33 120.2(10) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 C36 122.4(10) . . ?
C34 C35 H35A 118.8 . . ?
C36 C35 H35A 118.8 . . ?
C35 C36 C31 120.1(8) . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C42 C37 C38 121.2(6) . . ?
C42 C37 P1 120.1(5) . . ?
C38 C37 P1 118.7(5) . . ?
C39 C38 C37 118.7(7) . . ?
C39 C38 H38A 120.6 . . ?
C37 C38 H38A 120.6 . . ?
C38 C39 C40 116.7(7) . . ?
C38 C39 H39A 121.7 . . ?
C40 C39 H39A 121.7 . . ?
C41 C40 C39 120.7(9) . . ?
C41 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C40 C41 C42 122.7(9) . . ?
C40 C41 H41A 118.7 . . ?
C42 C41 H41A 118.7 . . ?
C41 C42 C37 120.0(7) . . ?
C41 C42 H42A 120.0 . . ?
C37 C42 H42A 120.0 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 120.0 . . ?
C45 C44 C43 121.5(7) . . ?
C49 C44 C43 118.4(7) . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C44 C49 H49A 120.0 . . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.066

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4S
_database_code_depnum_ccdc_archive 'CCDC 1451644'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Department of Chemistry, Fudan University
China
;
_audit_update_record             
;
2019-05-22 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H45 B N6 O P S Y'
_chemical_formula_weight         740.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.559(6)
_cell_length_b                   14.762(6)
_cell_length_c                   18.054(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.373(5)
_cell_angle_gamma                90
_cell_volume                     3449(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2974
_cell_measurement_theta_min      2.09
_cell_measurement_theta_max      24.62

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.837
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2113
_exptl_absorpt_correction_T_max  0.2907
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16074
_diffrn_reflns_av_unetI/netI     0.1589
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.817
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_full        25.093
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6042
_reflns_number_gt                3294
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1021P)²+0.6319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0138(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6042
_refine_ls_number_parameters     472
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.2205
_refine_ls_wR_factor_gt          0.1688
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.32372(5) 0.76604(4) 0.59712(4) 0.0474(3) Uani 1 1 d . . . . .
B1 B 0.2671(7) 0.9680(5) 0.4980(5) 0.055(2) Uani 1 1 d . . . . .
H1 H 0.251(4) 1.033(4) 0.468(3) 0.044(16) Uiso 1 1 d . . . . .
P1 P 0.29596(15) 0.50541(13) 0.52842(12) 0.0598(6) Uani 1 1 d . . . . .
S1 S 0.23515(16) 0.63142(12) 0.50011(12) 0.0658(6) Uani 1 1 d . . . . .
O1 O 0.2159(4) 0.7507(3) 0.6798(3) 0.0669(14) Uani 1 1 d . . . . .
N1 N 0.3495(5) 0.9178(4) 0.4728(3) 0.0531(14) Uani 1 1 d . . . . .
N2 N 0.3726(4) 0.8303(4) 0.4914(3) 0.0511(14) Uani 1 1 d . . . . .
N3 N 0.1698(4) 0.9137(4) 0.4791(3) 0.0519(14) Uani 1 1 d . . . . .
N4 N 0.1623(4) 0.8358(4) 0.5163(3) 0.0564(15) Uani 1 1 d . . . . .
N5 N 0.3026(4) 0.9911(4) 0.5831(3) 0.0490(14) Uani 1 1 d . . . . .
N6 N 0.3327(4) 0.9266(3) 0.6393(3) 0.0513(14) Uani 1 1 d . . . . .
C1 C 0.3914(7) 1.0381(5) 0.3926(5) 0.081(3) Uani 1 1 d . . . . .
H1A H 0.445578 1.048119 0.369341 0.122 Uiso 1 1 calc R U . . .
H1B H 0.398596 1.080210 0.434418 0.122 Uiso 1 1 calc R U . . .
H1C H 0.325593 1.046747 0.354384 0.122 Uiso 1 1 calc R U . . .
C2 C 0.3984(6) 0.9452(5) 0.4227(4) 0.0594(19) Uani 1 1 d . . . . .
C3 C 0.4516(6) 0.8755(5) 0.4084(4) 0.0604(19) Uani 1 1 d . . . . .
H3 H 0.493093 0.875566 0.375611 0.072 Uiso 1 1 calc R U . . .
C4 C 0.4342(5) 0.8031(5) 0.4506(4) 0.0536(18) Uani 1 1 d . . . . .
C5 C 0.4712(7) 0.7104(5) 0.4510(4) 0.071(2) Uani 1 1 d . . . . .
H5A H 0.531699 0.702081 0.494550 0.106 Uiso 1 1 calc R U . . .
H5B H 0.488073 0.699049 0.403801 0.106 Uiso 1 1 calc R U . . .
H5C H 0.418283 0.669129 0.454777 0.106 Uiso 1 1 calc R U . . .
C6 C 0.0592(7) 1.0200(6) 0.3830(5) 0.096(3) Uani 1 1 d . . . . .
H6A H -0.012561 1.023437 0.353686 0.144 Uiso 1 1 calc R U . . .
H6B H 0.100525 1.019277 0.348088 0.144 Uiso 1 1 calc R U . . .
H6C H 0.077400 1.071709 0.416570 0.144 Uiso 1 1 calc R U . . .
C7 C 0.0782(6) 0.9356(5) 0.4305(4) 0.065(2) Uani 1 1 d . . . . .
C8 C 0.0105(7) 0.8731(6) 0.4347(5) 0.073(2) Uani 1 1 d . . . . .
H8 H -0.059129 0.871203 0.406480 0.088 Uiso 1 1 calc R U . . .
C9 C 0.0635(6) 0.8111(5) 0.4895(4) 0.0633(19) Uani 1 1 d . . . . .
C10 C 0.0206(7) 0.7300(6) 0.5161(6) 0.090(3) Uani 1 1 d . . . . .
H10A H -0.017189 0.694835 0.472011 0.135 Uiso 1 1 calc R U . . .
H10B H -0.024988 0.748099 0.545173 0.135 Uiso 1 1 calc R U . . .
H10C H 0.075838 0.694160 0.548491 0.135 Uiso 1 1 calc R U . . .
C11 C 0.2775(7) 1.1546(5) 0.5708(5) 0.076(2) Uani 1 1 d . . . . .
H11A H 0.325512 1.165760 0.542107 0.114 Uiso 1 1 calc R U . . .
H11B H 0.279191 1.204317 0.605499 0.114 Uiso 1 1 calc R U . . .
H11C H 0.209067 1.148726 0.535485 0.114 Uiso 1 1 calc R U . . .
C12 C 0.3053(5) 1.0729(4) 0.6146(4) 0.0533(18) Uani 1 1 d . . . . .
C13 C 0.3386(6) 1.0610(5) 0.6908(4) 0.0586(19) Uani 1 1 d . . . . .
H13 H 0.348302 1.106497 0.727937 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3561(6) 0.9712(5) 0.7058(4) 0.0579(19) Uani 1 1 d . . . . .
C15 C 0.3922(7) 0.9287(5) 0.7815(4) 0.073(2) Uani 1 1 d . . . . .
H15A H 0.370928 0.866416 0.777418 0.109 Uiso 1 1 calc R U . . .
H15B H 0.363475 0.959633 0.817001 0.109 Uiso 1 1 calc R U . . .
H15C H 0.466288 0.931895 0.800119 0.109 Uiso 1 1 calc R U . . .
C16 C 0.5050(6) 0.7767(5) 0.7022(4) 0.0587(19) Uani 1 1 d . . . . .
H16 H 0.537559 0.832245 0.727950 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5257(6) 0.7355(5) 0.6411(4) 0.0590(19) Uani 1 1 d . . . . .
H17 H 0.573666 0.758772 0.614406 0.071 Uiso 1 1 calc R U . . .
C18 C 0.4818(5) 0.6524(5) 0.6297(4) 0.0564(18) Uani 1 1 d . . . . .
H18 H 0.494110 0.605468 0.595101 0.068 Uiso 1 1 calc R U . . .
C19 C 0.4325(5) 0.6399(5) 0.6865(4) 0.0561(18) Uani 1 1 d . . . . .
H19 H 0.405651 0.582343 0.699456 0.067 Uiso 1 1 calc R U . . .
C20 C 0.4488(6) 0.7166(5) 0.7309(4) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.434512 0.722640 0.780741 0.072 Uiso 1 1 calc R U . . .
C21 C 0.2343(5) 0.4445(4) 0.4408(4) 0.0585(19) Uani 1 1 d D . . . .
C22 C 0.1969(7) 0.4794(6) 0.3704(5) 0.080(2) Uani 1 1 d . . . . .
H22 H 0.196702 0.542055 0.364954 0.096 Uiso 1 1 calc R U . . .
C23 C 0.1593(9) 0.4288(7) 0.3065(5) 0.101(3) Uani 1 1 d . . . . .
H23 H 0.132246 0.456690 0.258526 0.122 Uiso 1 1 calc R U . . .
C24 C 0.1604(7) 0.3390(7) 0.3113(6) 0.088(3) Uani 1 1 d . . . . .
H24 H 0.135298 0.304458 0.266588 0.105 Uiso 1 1 calc R U . . .
C25 C 0.1966(8) 0.2988(7) 0.3786(6) 0.093(3) Uani 1 1 d . . . . .
H25 H 0.196729 0.235862 0.381095 0.111 Uiso 1 1 calc R U . . .
C26 C 0.2332(7) 0.3466(4) 0.4437(5) 0.084(3) Uani 1 1 d D . . . .
H26 H 0.258167 0.316888 0.491016 0.101 Uiso 1 1 calc R U . . .
C27 C 0.2217(6) 0.4616(4) 0.5881(4) 0.0595(19) Uani 1 1 d D . . . .
C28 C 0.1248(7) 0.4804(6) 0.5831(5) 0.078(2) Uani 1 1 d . . . . .
H28 H 0.087511 0.518826 0.543841 0.094 Uiso 1 1 calc R U . . .
C29 C 0.0784(8) 0.4457(7) 0.6331(7) 0.101(3) Uani 1 1 d . . . . .
H29 H 0.010690 0.461820 0.628973 0.121 Uiso 1 1 calc R U . . .
C30 C 0.1293(10) 0.3877(7) 0.6890(6) 0.101(3) Uani 1 1 d . . . . .
H30 H 0.096593 0.363030 0.722820 0.122 Uiso 1 1 calc R U . . .
C31 C 0.2275(9) 0.3658(7) 0.6955(5) 0.096(3) Uani 1 1 d . . . . .
H31 H 0.261901 0.324889 0.733663 0.115 Uiso 1 1 calc R U . . .
C32 C 0.2763(7) 0.4007(5) 0.6494(4) 0.078(2) Uani 1 1 d D . . . .
H32 H 0.345262 0.386361 0.656153 0.094 Uiso 1 1 calc R U . . .
C33 C 0.215(3) 0.670(2) 0.727(2) 0.063(7) Uani 0.56(5) 1 d . . P A 1
H33A H 0.284721 0.647659 0.751908 0.076 Uiso 0.56(5) 1 calc R U P A 1
H33B H 0.174319 0.621333 0.696250 0.076 Uiso 0.56(5) 1 calc R U P A 1
C34 C 0.166(3) 0.706(4) 0.786(2) 0.135(15) Uani 0.56(5) 1 d . . P A 1
H34A H 0.124866 0.658961 0.800662 0.162 Uiso 0.56(5) 1 calc R U P A 1
H34B H 0.218390 0.726100 0.832369 0.162 Uiso 0.56(5) 1 calc R U P A 1
C35 C 0.099(3) 0.7834(19) 0.748(2) 0.105(10) Uani 0.56(5) 1 d . U P A 1
H35A H 0.092727 0.827832 0.785525 0.126 Uiso 0.56(5) 1 calc R U P A 1
H35B H 0.029898 0.762307 0.719069 0.126 Uiso 0.56(5) 1 calc R U P A 1
C36 C 0.154(3) 0.824(3) 0.692(2) 0.071(9) Uani 0.56(5) 1 d . . P A 1
H36A H 0.104343 0.842874 0.643420 0.085 Uiso 0.56(5) 1 calc R U P A 1
H36B H 0.196060 0.875500 0.715246 0.085 Uiso 0.56(5) 1 calc R U P A 1
C33' C 0.184(4) 0.669(4) 0.706(3) 0.079(13) Uani 0.44(5) 1 d . U P A 2
H33C H 0.139510 0.636513 0.661759 0.095 Uiso 0.44(5) 1 calc R U P A 2
H33D H 0.243819 0.631682 0.729059 0.095 Uiso 0.44(5) 1 calc R U P A 2
C34' C 0.133(4) 0.682(2) 0.757(3) 0.090(12) Uani 0.44(5) 1 d . U P A 2
H34C H 0.159979 0.642675 0.802254 0.107 Uiso 0.44(5) 1 calc R U P A 2
H34D H 0.059828 0.668988 0.734760 0.107 Uiso 0.44(5) 1 calc R U P A 2
C35' C 0.152(4) 0.787(2) 0.781(3) 0.102(12) Uani 0.44(5) 1 d . U P A 2
H35C H 0.095537 0.814311 0.796703 0.122 Uiso 0.44(5) 1 calc R U P A 2
H35D H 0.217633 0.798834 0.819838 0.122 Uiso 0.44(5) 1 calc R U P A 2
C36' C 0.150(4) 0.807(3) 0.710(3) 0.071(14) Uani 0.44(5) 1 d . U P A 2
H36C H 0.170824 0.869472 0.708486 0.086 Uiso 0.44(5) 1 calc R U P A 2
H36D H 0.079662 0.801231 0.676405 0.086 Uiso 0.44(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.392(5) . ?
Y1 N2 2.396(5) . ?
Y1 N4 2.464(6) . ?
Y1 N6 2.481(5) . ?
Y1 C20 2.607(7) . ?
Y1 C19 2.612(6) . ?
Y1 C16 2.623(7) . ?
Y1 C18 2.646(7) . ?
Y1 C17 2.653(7) . ?
Y1 S1 2.684(2) . ?
B1 N3 1.493(10) . ?
B1 N5 1.505(10) . ?
B1 N1 1.519(10) . ?
B1 H1 1.09(6) . ?
P1 C21 1.794(7) . ?
P1 C27 1.801(8) . ?
P1 S1 2.037(3) . ?
O1 C33' 1.41(5) . ?
O1 C36 1.43(3) . ?
O1 C36' 1.44(5) . ?
O1 C33 1.47(3) . ?
N1 C2 1.333(8) . ?
N1 N2 1.348(7) . ?
N2 C4 1.329(8) . ?
N3 C7 1.329(9) . ?
N3 N4 1.351(7) . ?
N4 C9 1.332(9) . ?
N5 C12 1.331(8) . ?
N5 N6 1.363(7) . ?
N6 C14 1.323(8) . ?
C1 C2 1.468(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.327(10) . ?
C3 C4 1.373(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.457(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.490(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.320(10) . ?
C8 C9 1.381(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.473(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.430(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.327(9) . ?
C13 C14 1.359(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.450(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.360(10) . ?
C16 C20 1.369(10) . ?
C16 H16 0.9800 . ?
C17 C18 1.353(9) . ?
C17 H17 0.9800 . ?
C18 C19 1.393(9) . ?
C18 H18 0.9800 . ?
C19 C20 1.366(9) . ?
C19 H19 0.9800 . ?
C20 H20 0.9800 . ?
C21 C22 1.326(10) . ?
C21 C26 1.446(2) . ?
C22 C23 1.340(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.328(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.309(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.332(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.319(10) . ?
C27 C32 1.446(2) . ?
C28 C29 1.347(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.345(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.341(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.313(11) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.51(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.50(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.54(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C33' C34' 1.32(6) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' C35' 1.62(6) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C35' C36' 1.32(6) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 N2 154.30(19) . . ?
O1 Y1 N4 79.01(19) . . ?
N2 Y1 N4 76.74(19) . . ?
O1 Y1 N6 83.23(18) . . ?
N2 Y1 N6 82.32(18) . . ?
N4 Y1 N6 74.71(18) . . ?
O1 Y1 C20 75.2(2) . . ?
N2 Y1 C20 126.2(2) . . ?
N4 Y1 C20 152.0(2) . . ?
N6 Y1 C20 91.4(2) . . ?
O1 Y1 C19 83.4(2) . . ?
N2 Y1 C19 122.3(2) . . ?
N4 Y1 C19 154.3(2) . . ?
N6 Y1 C19 121.6(2) . . ?
C20 Y1 C19 30.3(2) . . ?
O1 Y1 C16 99.8(2) . . ?
N2 Y1 C16 97.5(2) . . ?
N4 Y1 C16 151.4(2) . . ?
N6 Y1 C16 76.8(2) . . ?
C20 Y1 C16 30.3(2) . . ?
C19 Y1 C16 50.4(2) . . ?
O1 Y1 C18 114.0(2) . . ?
N2 Y1 C18 91.7(2) . . ?
N4 Y1 C18 156.0(2) . . ?
N6 Y1 C18 125.1(2) . . ?
C20 Y1 C18 49.9(2) . . ?
C19 Y1 C18 30.7(2) . . ?
C16 Y1 C18 49.9(2) . . ?
O1 Y1 C17 124.5(2) . . ?
N2 Y1 C17 78.4(2) . . ?
N4 Y1 C17 154.6(2) . . ?
N6 Y1 C17 96.8(2) . . ?
C20 Y1 C17 49.2(2) . . ?
C19 Y1 C17 49.6(2) . . ?
C16 Y1 C17 29.9(2) . . ?
C18 Y1 C17 29.58(19) . . ?
O1 Y1 S1 95.71(14) . . ?
N2 Y1 S1 87.10(14) . . ?
N4 Y1 S1 77.14(14) . . ?
N6 Y1 S1 151.51(14) . . ?
C20 Y1 S1 115.96(18) . . ?
C19 Y1 S1 86.29(18) . . ?
C16 Y1 S1 131.04(17) . . ?
C18 Y1 S1 81.41(17) . . ?
C17 Y1 S1 106.88(17) . . ?
N3 B1 N5 110.3(6) . . ?
N3 B1 N1 110.4(6) . . ?
N5 B1 N1 112.1(6) . . ?
N3 B1 H1 109(3) . . ?
N5 B1 H1 105(3) . . ?
N1 B1 H1 110(3) . . ?
C21 P1 C27 98.6(3) . . ?
C21 P1 S1 100.9(2) . . ?
C27 P1 S1 102.8(2) . . ?
P1 S1 Y1 116.34(11) . . ?
C33' O1 C36' 94(3) . . ?
C36 O1 C33 115(2) . . ?
C33' O1 Y1 127(2) . . ?
C36 O1 Y1 121.4(17) . . ?
C36' O1 Y1 138(2) . . ?
C33 O1 Y1 123.3(14) . . ?
C2 N1 N2 109.4(6) . . ?
C2 N1 B1 127.9(6) . . ?
N2 N1 B1 122.0(6) . . ?
C4 N2 N1 106.9(5) . . ?
C4 N2 Y1 133.7(5) . . ?
N1 N2 Y1 118.5(4) . . ?
C7 N3 N4 110.0(6) . . ?
C7 N3 B1 127.5(6) . . ?
N4 N3 B1 122.3(6) . . ?
C9 N4 N3 105.6(6) . . ?
C9 N4 Y1 136.0(5) . . ?
N3 N4 Y1 117.7(4) . . ?
C12 N5 N6 110.6(5) . . ?
C12 N5 B1 127.0(6) . . ?
N6 N5 B1 122.3(5) . . ?
C14 N6 N5 105.4(5) . . ?
C14 N6 Y1 137.0(4) . . ?
N5 N6 Y1 117.6(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 107.9(6) . . ?
C3 C2 C1 129.1(7) . . ?
N1 C2 C1 123.0(7) . . ?
C2 C3 C4 107.5(7) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N2 C4 C3 108.2(6) . . ?
N2 C4 C5 123.6(6) . . ?
C3 C4 C5 128.1(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N3 108.6(7) . . ?
C8 C7 C6 127.9(8) . . ?
N3 C7 C6 123.4(8) . . ?
C7 C8 C9 106.5(7) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 H8 126.8 . . ?
N4 C9 C8 109.3(7) . . ?
N4 C9 C10 123.8(7) . . ?
C8 C9 C10 126.9(8) . . ?
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 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N5 106.3(6) . . ?
C13 C12 C11 129.6(7) . . ?
N5 C12 C11 124.1(7) . . ?
C12 C13 C14 108.7(6) . . ?
C12 C13 H13 125.6 . . ?
C14 C13 H13 125.6 . . ?
N6 C14 C13 109.0(6) . . ?
N6 C14 C15 124.2(7) . . ?
C13 C14 C15 126.8(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C20 106.8(7) . . ?
C17 C16 Y1 76.3(4) . . ?
C20 C16 Y1 74.2(4) . . ?
C17 C16 H16 125.9 . . ?
C20 C16 H16 125.9 . . ?
Y1 C16 H16 125.9 . . ?
C18 C17 C16 109.9(7) . . ?
C18 C17 Y1 74.9(4) . . ?
C16 C17 Y1 73.8(4) . . ?
C18 C17 H17 124.8 . . ?
C16 C17 H17 124.7 . . ?
Y1 C17 H17 124.8 . . ?
C17 C18 C19 107.1(7) . . ?
C17 C18 Y1 75.5(4) . . ?
C19 C18 Y1 73.3(4) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
Y1 C18 H18 125.9 . . ?
C20 C19 C18 107.0(6) . . ?
C20 C19 Y1 74.6(4) . . ?
C18 C19 Y1 76.0(4) . . ?
C20 C19 H19 125.8 . . ?
C18 C19 H19 125.8 . . ?
Y1 C19 H19 125.8 . . ?
C19 C20 C16 109.1(7) . . ?
C19 C20 Y1 75.0(4) . . ?
C16 C20 Y1 75.5(4) . . ?
C19 C20 H20 125.0 . . ?
C16 C20 H20 125.0 . . ?
Y1 C20 H20 125.0 . . ?
C22 C21 C26 114.7(7) . . ?
C22 C21 P1 126.5(5) . . ?
C26 C21 P1 118.5(6) . . ?
C21 C22 C23 123.2(9) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C24 C23 C22 120.4(9) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.5(9) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.0(9) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 120.2(8) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 C27 C32 117.2(7) . . ?
C28 C27 P1 127.3(6) . . ?
C32 C27 P1 115.6(6) . . ?
C27 C28 C29 121.9(9) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 120.5(10) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 119.5(10) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 121.7(10) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C27 119.2(8) . . ?
C31 C32 H32 120.4 . . ?
C27 C32 H32 120.4 . . ?
O1 C33 C34 102(3) . . ?
O1 C33 H33A 111.4 . . ?
C34 C33 H33A 111.4 . . ?
O1 C33 H33B 111.4 . . ?
C34 C33 H33B 111.4 . . ?
H33A C33 H33B 109.3 . . ?
C35 C34 C33 106(2) . . ?
C35 C34 H34A 110.5 . . ?
C33 C34 H34A 110.5 . . ?
C35 C34 H34B 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
C34 C35 C36 105(2) . . ?
C34 C35 H35A 110.8 . . ?
C36 C35 H35A 110.8 . . ?
C34 C35 H35B 110.8 . . ?
C36 C35 H35B 110.8 . . ?
H35A C35 H35B 108.9 . . ?
O1 C36 C35 103(3) . . ?
O1 C36 H36A 111.1 . . ?
C35 C36 H36A 111.1 . . ?
O1 C36 H36B 111.1 . . ?
C35 C36 H36B 111.1 . . ?
H36A C36 H36B 109.1 . . ?
C34' C33' O1 113(4) . . ?
C34' C33' H33C 108.9 . . ?
O1 C33' H33C 108.9 . . ?
C34' C33' H33D 108.9 . . ?
O1 C33' H33D 108.9 . . ?
H33C C33' H33D 107.7 . . ?
C33' C34' C35' 104(4) . . ?
C33' C34' H34C 110.9 . . ?
C35' C34' H34C 110.9 . . ?
C33' C34' H34D 110.9 . . ?
C35' C34' H34D 110.9 . . ?
H34C C34' H34D 108.9 . . ?
C36' C35' C34' 90(4) . . ?
C36' C35' H35C 113.7 . . ?
C34' C35' H35C 113.7 . . ?
C36' C35' H35D 113.7 . . ?
C34' C35' H35D 113.7 . . ?
H35C C35' H35D 110.9 . . ?
C35' C36' O1 114(4) . . ?
C35' C36' H36C 108.7 . . ?
O1 C36' H36C 108.7 . . ?
C35' C36' H36D 108.6 . . ?
O1 C36' H36D 108.6 . . ?
H36C C36' H36D 107.6 . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_6S
_database_code_depnum_ccdc_archive 'CCDC 1451647'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Department of Chemistry, Fudan University
China
;
_audit_update_record             
;
2019-05-22 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H45 B N6 O2 P S Y'
_chemical_formula_weight         756.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.950(6)
_cell_length_b                   13.491(7)
_cell_length_c                   13.080(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.461(7)
_cell_angle_gamma                90
_cell_volume                     1862.3(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    833
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      21.15

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.705
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2762
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8111
_diffrn_reflns_av_unetI/netI     0.1288
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.615
_diffrn_reflns_theta_max         25.599
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             6633
_reflns_number_gt                3820
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_max     0.890
_reflns_Friedel_fraction_full    0.895

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0158P)²+8.3239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1164 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.033(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6633
_refine_ls_number_parameters     457
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.004
_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
Y1 Y 0.32396(12) 0.54350(9) 0.31849(9) 0.0474(3) Uani 1 1 d . . . . .
B1 B 0.4051(18) 0.3366(13) 0.1903(15) 0.059(5) Uani 1 1 d . . . . .
H1' H 0.443(12) 0.266(10) 0.155(10) 0.071 Uiso 1 1 d . U . . .
N1 N 0.3604(12) 0.4154(9) 0.1071(9) 0.057(3) Uani 1 1 d . . . . .
N2 N 0.3133(11) 0.5043(8) 0.1303(8) 0.055(3) Uani 1 1 d . . . . .
N3 N 0.5238(12) 0.3662(8) 0.2775(9) 0.049(3) Uani 1 1 d . . . . .
N4 N 0.5152(13) 0.4356(9) 0.3563(10) 0.051(3) Uani 1 1 d . . . . .
N5 N 0.3007(12) 0.3039(8) 0.2408(10) 0.058(4) Uani 1 1 d . . . . .
N6 N 0.2363(13) 0.3715(8) 0.2863(9) 0.057(3) Uani 1 1 d . . . . .
P1 P -0.0026(4) 0.6279(3) 0.2927(3) 0.0588(11) Uani 1 1 d . . . . .
O1 O 0.1232(9) 0.5804(6) 0.2885(7) 0.061(3) Uani 1 1 d . . . . .
O2 O 0.3321(9) 0.4931(7) 0.4947(7) 0.063(3) Uani 1 1 d . . . . .
S1 S -0.0390(5) 0.6349(4) 0.4319(4) 0.0908(15) Uani 1 1 d . . . . .
C1 C 0.3519(17) 0.4128(13) 0.0034(13) 0.071(5) Uani 1 1 d . . . . .
C2 C 0.3029(17) 0.4991(15) -0.0406(12) 0.084(6) Uani 1 1 d . . . . .
H2A H 0.287632 0.516802 -0.111613 0.101 Uiso 1 1 calc R U . . .
C3 C 0.2794(13) 0.5570(14) 0.0403(12) 0.062(4) Uani 1 1 d . . . . .
C4 C 0.3838(19) 0.3235(13) -0.0534(14) 0.099(6) Uani 1 1 d . . . . .
H4A H 0.372018 0.339033 -0.127007 0.148 Uiso 1 1 calc R U . . .
H4B H 0.329298 0.269422 -0.046978 0.148 Uiso 1 1 calc R U . . .
H4C H 0.470466 0.304952 -0.022457 0.148 Uiso 1 1 calc R U . . .
C5 C 0.2137(17) 0.6531(13) 0.0292(13) 0.089(6) Uani 1 1 d . . . . .
H5A H 0.154308 0.657094 -0.039503 0.133 Uiso 1 1 calc R U . . .
H5B H 0.274576 0.705659 0.036729 0.133 Uiso 1 1 calc R U . . .
H5C H 0.169403 0.659265 0.083074 0.133 Uiso 1 1 calc R U . . .
C6 C 0.6436(16) 0.3331(12) 0.2988(14) 0.061(4) Uani 1 1 d . . . . .
C7 C 0.7104(16) 0.3728(12) 0.3882(14) 0.064(4) Uani 1 1 d . . . . .
H7A H 0.795301 0.361290 0.422149 0.077 Uiso 1 1 calc R U . . .
C8 C 0.6286(15) 0.4347(10) 0.4210(12) 0.054(4) Uani 1 1 d . . . . .
C9 C 0.6822(17) 0.2592(13) 0.2250(14) 0.091(6) Uani 1 1 d . . . . .
H9A H 0.662384 0.285929 0.154430 0.137 Uiso 1 1 calc R U . . .
H9B H 0.636905 0.198214 0.224620 0.137 Uiso 1 1 calc R U . . .
H9C H 0.771631 0.246887 0.249332 0.137 Uiso 1 1 calc R U . . .
C10 C 0.6665(16) 0.4953(12) 0.5232(12) 0.082(5) Uani 1 1 d . . . . .
H10A H 0.754088 0.483466 0.558310 0.123 Uiso 1 1 calc R U . . .
H10B H 0.654142 0.564534 0.506501 0.123 Uiso 1 1 calc R U . . .
H10C H 0.615105 0.476137 0.568923 0.123 Uiso 1 1 calc R U . . .
C11 C 0.2466(16) 0.2125(11) 0.2393(13) 0.073(5) Uani 1 1 d . . . . .
C12 C 0.1501(18) 0.2214(11) 0.2881(15) 0.091(6) Uani 1 1 d . . . . .
H12A H 0.097632 0.171085 0.300430 0.109 Uiso 1 1 calc R U . . .
C13 C 0.1471(15) 0.3201(10) 0.3150(13) 0.063(4) Uani 1 1 d . . . . .
C14 C 0.299(2) 0.1229(12) 0.1949(18) 0.115(8) Uani 1 1 d . . . . .
H14A H 0.249406 0.065471 0.200280 0.172 Uiso 1 1 calc R U . . .
H14B H 0.295760 0.134479 0.121744 0.172 Uiso 1 1 calc R U . . .
H14C H 0.385425 0.112032 0.234460 0.172 Uiso 1 1 calc R U . . .
C15 C 0.0561(16) 0.3656(12) 0.3698(14) 0.082(6) Uani 1 1 d . . . . .
H15A H 0.000123 0.315373 0.383045 0.123 Uiso 1 1 calc R U . . .
H15B H 0.102644 0.394288 0.435889 0.123 Uiso 1 1 calc R U . . .
H15C H 0.007451 0.416243 0.325469 0.123 Uiso 1 1 calc R U . . .
C16 C 0.4405(15) 0.7010(11) 0.2618(13) 0.058(4) Uani 1 1 d . . . . .
H16A H 0.463179 0.706752 0.194494 0.070 Uiso 1 1 calc R U . . .
C17 C 0.3279(17) 0.7397(11) 0.2801(14) 0.068(5) Uani 1 1 d . . . . .
H17A H 0.262363 0.777920 0.230007 0.082 Uiso 1 1 calc R U . . .
C18 C 0.3442(18) 0.7317(10) 0.3895(14) 0.067(5) Uani 1 1 d . . . . .
H18A H 0.288843 0.762328 0.428323 0.080 Uiso 1 1 calc R U . . .
C19 C 0.4571(17) 0.6896(11) 0.4350(13) 0.067(5) Uani 1 1 d . . . . .
H19A H 0.495046 0.685833 0.511790 0.081 Uiso 1 1 calc R U . . .
C20 C 0.5238(17) 0.6700(11) 0.3572(15) 0.063(5) Uani 1 1 d . . . . .
H20A H 0.613591 0.652936 0.369696 0.075 Uiso 1 1 calc R U . . .
C21 C -0.1242(13) 0.5655(10) 0.2016(11) 0.057(4) Uani 1 1 d . . . . .
C22 C -0.0950(17) 0.5006(12) 0.1265(14) 0.073(5) Uani 1 1 d . . . . .
H22A H -0.011117 0.487266 0.128142 0.087 Uiso 1 1 calc R U . . .
C23 C -0.193(2) 0.4573(14) 0.0508(15) 0.084(5) Uani 1 1 d . . . . .
H23A H -0.173123 0.411587 0.004341 0.101 Uiso 1 1 calc R U . . .
C24 C -0.318(2) 0.4788(15) 0.0410(16) 0.090(6) Uani 1 1 d . . . . .
H24A H -0.381864 0.452364 -0.013982 0.109 Uiso 1 1 calc R U . . .
C25 C -0.3458(15) 0.5406(19) 0.1152(15) 0.087(5) Uani 1 1 d . . . . .
H25A H -0.429632 0.553861 0.113481 0.104 Uiso 1 1 calc R U . . .
C26 C -0.2516(15) 0.5815(10) 0.1900(13) 0.063(4) Uani 1 1 d . . . . .
H26A H -0.273785 0.624058 0.238013 0.076 Uiso 1 1 calc R U . . .
C27 C -0.0060(16) 0.7526(12) 0.2387(16) 0.071(5) Uani 1 1 d . . . . .
C28 C -0.0346(17) 0.7660(13) 0.1288(18) 0.091(6) Uani 1 1 d . . . . .
H28A H -0.054885 0.711223 0.084363 0.110 Uiso 1 1 calc R U . . .
C29 C -0.033(2) 0.8604(19) 0.084(2) 0.127(9) Uani 1 1 d . . . . .
H29A H -0.053509 0.868790 0.010992 0.153 Uiso 1 1 calc R U . . .
C30 C -0.002(2) 0.9388(19) 0.150(3) 0.147(14) Uani 1 1 d . . . . .
H30A H 0.001491 1.001510 0.121700 0.176 Uiso 1 1 calc R U . . .
C31 C 0.024(2) 0.9278(16) 0.261(3) 0.138(12) Uani 1 1 d . . . . .
H31A H 0.041972 0.982824 0.304886 0.165 Uiso 1 1 calc R U . . .
C32 C 0.0228(19) 0.8338(14) 0.3021(18) 0.102(7) Uani 1 1 d . . . . .
H32 H 0.042090 0.825884 0.375317 0.123 Uiso 1 1 calc R U . . .
C33 C 0.2915(17) 0.5590(13) 0.5698(11) 0.084(5) Uani 0.5 1 d . . P A 1
H33A H 0.205571 0.582047 0.539573 0.101 Uiso 0.5 1 calc R U P A 1
H33B H 0.347182 0.615997 0.587316 0.101 Uiso 0.5 1 calc R U P A 1
C34 C 0.299(4) 0.498(3) 0.664(3) 0.086(12) Uani 0.5 1 d D U P A 1
H34A H 0.343895 0.534587 0.727143 0.104 Uiso 0.5 1 calc R U P A 1
H34B H 0.214239 0.484430 0.670158 0.104 Uiso 0.5 1 calc R U P A 1
C35 C 0.366(6) 0.403(4) 0.659(6) 0.18(4) Uani 0.5 1 d D . P A 1
H35A H 0.320423 0.346992 0.677052 0.218 Uiso 0.5 1 calc R U P A 1
H35B H 0.451537 0.403676 0.705380 0.218 Uiso 0.5 1 calc R U P A 1
C36 C 0.3678(18) 0.3988(12) 0.5457(13) 0.080(5) Uani 0.5 1 d . . P A 1
H36A H 0.452126 0.381232 0.541192 0.096 Uiso 0.5 1 calc R U P A 1
H36B H 0.309502 0.348106 0.509311 0.096 Uiso 0.5 1 calc R U P A 1
C33' C 0.2915(17) 0.5590(13) 0.5698(11) 0.084(5) Uani 0.5 1 d . . P A 2
H33C H 0.364190 0.587325 0.620782 0.101 Uiso 0.5 1 calc R U P A 2
H33D H 0.238503 0.612264 0.532510 0.101 Uiso 0.5 1 calc R U P A 2
C34' C 0.217(3) 0.491(2) 0.625(3) 0.070(11) Uani 0.5 1 d D U P A 2
H34C H 0.130685 0.480578 0.581723 0.084 Uiso 0.5 1 calc R U P A 2
H34D H 0.215395 0.515757 0.693896 0.084 Uiso 0.5 1 calc R U P A 2
C35' C 0.295(4) 0.399(3) 0.633(4) 0.060(12) Uani 0.5 1 d D . P A 2
H35C H 0.240868 0.340689 0.624283 0.072 Uiso 0.5 1 calc R U P A 2
H35D H 0.355235 0.395204 0.702278 0.072 Uiso 0.5 1 calc R U P A 2
C36' C 0.3678(18) 0.3988(12) 0.5457(13) 0.080(5) Uani 0.5 1 d . . P A 2
H36C H 0.458667 0.394838 0.576528 0.096 Uiso 0.5 1 calc R U P A 2
H36D H 0.341069 0.344417 0.496348 0.096 Uiso 0.5 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.185(10) . ?
Y1 O2 2.382(9) . ?
Y1 N4 2.489(13) . ?
Y1 N2 2.490(10) . ?
Y1 N6 2.504(11) . ?
Y1 C19 2.674(15) . ?
Y1 C16 2.683(15) . ?
Y1 C18 2.693(14) . ?
Y1 C17 2.696(16) . ?
Y1 C20 2.715(16) . ?
B1 N1 1.51(2) . ?
B1 N5 1.53(2) . ?
B1 N3 1.54(2) . ?
B1 H1' 1.18(13) . ?
N1 C1 1.335(18) . ?
N1 N2 1.372(14) . ?
N2 C3 1.340(17) . ?
N3 C6 1.343(17) . ?
N3 N4 1.414(16) . ?
N4 C8 1.304(18) . ?
N5 C11 1.366(18) . ?
N5 N6 1.381(15) . ?
N6 C13 1.331(16) . ?
P1 O1 1.534(10) . ?
P1 C21 1.748(16) . ?
P1 C27 1.821(16) . ?
P1 S1 1.967(6) . ?
O2 C36' 1.441(16) . ?
O2 C36 1.441(16) . ?
O2 C33' 1.478(16) . ?
O2 C33 1.478(16) . ?
C1 C2 1.35(2) . ?
C1 C4 1.50(2) . ?
C2 C3 1.39(2) . ?
C2 H2A 0.9300 . ?
C3 C5 1.47(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.32(2) . ?
C6 C9 1.52(2) . ?
C7 C8 1.374(19) . ?
C7 H7A 0.9300 . ?
C8 C10 1.527(19) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.38(2) . ?
C11 C14 1.52(2) . ?
C12 C13 1.38(2) . ?
C12 H12A 0.9300 . ?
C13 C15 1.505(19) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C20 1.40(2) . ?
C16 C17 1.42(2) . ?
C16 H16A 0.9800 . ?
C17 C18 1.40(2) . ?
C17 H17A 0.9800 . ?
C18 C19 1.35(2) . ?
C18 H18A 0.9800 . ?
C19 C20 1.43(2) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C21 C26 1.379(18) . ?
C21 C22 1.416(19) . ?
C22 C23 1.38(2) . ?
C22 H22A 0.9300 . ?
C23 C24 1.37(2) . ?
C23 H23A 0.9300 . ?
C24 C25 1.37(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.34(2) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C32 1.36(2) . ?
C27 C28 1.40(2) . ?
C28 C29 1.40(3) . ?
C28 H28A 0.9300 . ?
C29 C30 1.35(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.40(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.38(3) . ?
C31 H31A 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.47(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.494(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.48(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C33' C34' 1.53(4) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' C35' 1.501(14) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C35' C36' 1.55(5) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O2 90.9(3) . . ?
O1 Y1 N4 157.2(3) . . ?
O2 Y1 N4 80.1(4) . . ?
O1 Y1 N2 95.2(4) . . ?
O2 Y1 N2 151.2(3) . . ?
N4 Y1 N2 83.6(4) . . ?
O1 Y1 N6 81.9(4) . . ?
O2 Y1 N6 79.2(3) . . ?
N4 Y1 N6 75.8(4) . . ?
N2 Y1 N6 73.9(4) . . ?
O1 Y1 C19 107.7(4) . . ?
O2 Y1 C19 77.6(4) . . ?
N4 Y1 C19 90.9(5) . . ?
N2 Y1 C19 126.5(4) . . ?
N6 Y1 C19 154.9(5) . . ?
O1 Y1 C16 107.4(4) . . ?
O2 Y1 C16 126.6(4) . . ?
N4 Y1 C16 94.7(4) . . ?
N2 Y1 C16 78.2(4) . . ?
N6 Y1 C16 151.3(4) . . ?
C19 Y1 C16 49.2(5) . . ?
O1 Y1 C18 80.4(5) . . ?
O2 Y1 C18 87.5(4) . . ?
N4 Y1 C18 119.7(5) . . ?
N2 Y1 C18 121.3(4) . . ?
N6 Y1 C18 157.6(4) . . ?
C19 Y1 C18 29.1(4) . . ?
C16 Y1 C18 49.2(5) . . ?
O1 Y1 C17 78.9(5) . . ?
O2 Y1 C17 117.5(4) . . ?
N4 Y1 C17 123.8(5) . . ?
N2 Y1 C17 91.3(5) . . ?
N6 Y1 C17 154.6(5) . . ?
C19 Y1 C17 49.4(5) . . ?
C16 Y1 C17 30.5(5) . . ?
C18 Y1 C17 30.1(5) . . ?
O1 Y1 C20 127.8(4) . . ?
O2 Y1 C20 100.3(5) . . ?
N4 Y1 C20 74.8(4) . . ?
N2 Y1 C20 98.1(5) . . ?
N6 Y1 C20 150.2(5) . . ?
C19 Y1 C20 30.7(5) . . ?
C16 Y1 C20 30.0(5) . . ?
C18 Y1 C20 49.8(5) . . ?
C17 Y1 C20 50.6(5) . . ?
N1 B1 N5 112.3(14) . . ?
N1 B1 N3 113.7(13) . . ?
N5 B1 N3 109.6(13) . . ?
N1 B1 H1' 112(6) . . ?
N5 B1 H1' 108(6) . . ?
N3 B1 H1' 100(6) . . ?
C1 N1 N2 108.6(12) . . ?
C1 N1 B1 129.5(14) . . ?
N2 N1 B1 121.8(11) . . ?
C3 N2 N1 107.6(11) . . ?
C3 N2 Y1 133.3(10) . . ?
N1 N2 Y1 118.9(8) . . ?
C6 N3 N4 108.7(13) . . ?
C6 N3 B1 130.8(14) . . ?
N4 N3 B1 120.4(12) . . ?
C8 N4 N3 103.3(12) . . ?
C8 N4 Y1 137.7(11) . . ?
N3 N4 Y1 117.3(9) . . ?
C11 N5 N6 109.4(11) . . ?
C11 N5 B1 128.7(13) . . ?
N6 N5 B1 121.5(11) . . ?
C13 N6 N5 106.0(10) . . ?
C13 N6 Y1 135.4(9) . . ?
N5 N6 Y1 117.9(8) . . ?
O1 P1 C21 107.6(6) . . ?
O1 P1 C27 107.3(6) . . ?
C21 P1 C27 104.3(8) . . ?
O1 P1 S1 117.3(4) . . ?
C21 P1 S1 110.4(5) . . ?
C27 P1 S1 109.1(7) . . ?
P1 O1 Y1 163.5(6) . . ?
C36' O2 C33' 108.4(11) . . ?
C36 O2 C33 108.4(11) . . ?
C36' O2 Y1 129.4(8) . . ?
C36 O2 Y1 129.4(8) . . ?
C33' O2 Y1 122.1(8) . . ?
C33 O2 Y1 122.1(8) . . ?
N1 C1 C2 108.9(14) . . ?
N1 C1 C4 124.1(16) . . ?
C2 C1 C4 126.9(16) . . ?
C1 C2 C3 107.0(15) . . ?
C1 C2 H2A 126.5 . . ?
C3 C2 H2A 126.5 . . ?
N2 C3 C2 107.8(15) . . ?
N2 C3 C5 124.6(14) . . ?
C2 C3 C5 127.1(15) . . ?
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 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N3 109.2(15) . . ?
C7 C6 C9 130.3(16) . . ?
N3 C6 C9 120.5(17) . . ?
C6 C7 C8 105.7(15) . . ?
C6 C7 H7A 127.1 . . ?
C8 C7 H7A 127.1 . . ?
N4 C8 C7 113.0(15) . . ?
N4 C8 C10 123.6(14) . . ?
C7 C8 C10 123.5(16) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 107.4(13) . . ?
N5 C11 C14 121.1(13) . . ?
C12 C11 C14 131.4(14) . . ?
C13 C12 C11 106.0(13) . . ?
C13 C12 H12A 127.0 . . ?
C11 C12 H12A 127.0 . . ?
N6 C13 C12 111.2(13) . . ?
N6 C13 C15 123.4(13) . . ?
C12 C13 C15 125.4(13) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?
C20 C16 C17 110.5(16) . . ?
C20 C16 Y1 76.2(9) . . ?
C17 C16 Y1 75.3(9) . . ?
C20 C16 H16A 124.3 . . ?
C17 C16 H16A 124.3 . . ?
Y1 C16 H16A 124.3 . . ?
C18 C17 C16 105.4(16) . . ?
C18 C17 Y1 74.8(9) . . ?
C16 C17 Y1 74.2(9) . . ?
C18 C17 H17A 126.6 . . ?
C16 C17 H17A 126.6 . . ?
Y1 C17 H17A 126.6 . . ?
C19 C18 C17 109.7(15) . . ?
C19 C18 Y1 74.7(9) . . ?
C17 C18 Y1 75.1(9) . . ?
C19 C18 H18A 124.8 . . ?
C17 C18 H18A 124.8 . . ?
Y1 C18 H18A 124.8 . . ?
C18 C19 C20 110.3(16) . . ?
C18 C19 Y1 76.2(9) . . ?
C20 C19 Y1 76.2(9) . . ?
C18 C19 H19A 124.3 . . ?
C20 C19 H19A 124.3 . . ?
Y1 C19 H19A 124.3 . . ?
C16 C20 C19 104.2(16) . . ?
C16 C20 Y1 73.7(9) . . ?
C19 C20 Y1 73.1(9) . . ?
C16 C20 H20A 127.3 . . ?
C19 C20 H20A 127.3 . . ?
Y1 C20 H20A 127.3 . . ?
C26 C21 C22 115.4(15) . . ?
C26 C21 P1 124.4(12) . . ?
C22 C21 P1 119.9(12) . . ?
C23 C22 C21 119.0(16) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C22 C23 C24 122.8(19) . . ?
C22 C23 H23A 118.6 . . ?
C24 C23 H23A 118.6 . . ?
C25 C24 C23 117.8(18) . . ?
C25 C24 H24A 121.1 . . ?
C23 C24 H24A 121.1 . . ?
C26 C25 C24 119.7(17) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C25 C26 C21 125.2(17) . . ?
C25 C26 H26A 117.4 . . ?
C21 C26 H26A 117.4 . . ?
C32 C27 C28 118.3(17) . . ?
C32 C27 P1 122.0(16) . . ?
C28 C27 P1 119.6(14) . . ?
C27 C28 C29 121(2) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C30 C29 C28 118(3) . . ?
C30 C29 H29A 120.9 . . ?
C28 C29 H29A 120.9 . . ?
C29 C30 C31 122(3) . . ?
C29 C30 H30A 119.2 . . ?
C31 C30 H30A 119.2 . . ?
C32 C31 C30 119(3) . . ?
C32 C31 H31A 120.6 . . ?
C30 C31 H31A 120.6 . . ?
C27 C32 C31 122(2) . . ?
C27 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
O2 C33 C34 105.3(19) . . ?
O2 C33 H33A 110.7 . . ?
C34 C33 H33A 110.7 . . ?
O2 C33 H33B 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C35 C34 C33 111(4) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 103(4) . . ?
C34 C35 H35A 111.3 . . ?
C36 C35 H35A 111.3 . . ?
C34 C35 H35B 111.3 . . ?
C36 C35 H35B 111.3 . . ?
H35A C35 H35B 109.2 . . ?
O2 C36 C35 111(2) . . ?
O2 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C34' C33' O2 104.1(17) . . ?
C34' C33' H33C 110.9 . . ?
O2 C33' H33C 110.9 . . ?
C34' C33' H33D 110.9 . . ?
O2 C33' H33D 110.9 . . ?
H33C C33' H33D 109.0 . . ?
C33' C34' C35' 99(2) . . ?
C33' C34' H34C 111.9 . . ?
C35' C34' H34C 111.9 . . ?
C33' C34' H34D 111.9 . . ?
C35' C34' H34D 111.9 . . ?
H34C C34' H34D 109.6 . . ?
C34' C35' C36' 110(3) . . ?
C34' C35' H35C 109.7 . . ?
C36' C35' H35C 109.7 . . ?
C34' C35' H35D 109.7 . . ?
C36' C35' H35D 109.7 . . ?
H35C C35' H35D 108.2 . . ?
O2 C36' C35' 102.3(14) . . ?
O2 C36' H36C 111.3 . . ?
C35' C36' H36C 111.3 . . ?
O2 C36' H36D 111.3 . . ?
C35' C36' H36D 111.3 . . ?
H36C C36' H36D 109.2 . . ?

_refine_diff_density_max         1.086
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.082

