# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_0411s
_database_code_depnum_ccdc_archive 'CCDC 2452670'
loop_
_audit_author_name
_audit_author_address
'zhongzhong huo'
;Nanjing university
China
;
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_audit_creation_date             2025-04-12
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C52 H52 B N2 P S), C7 H8'
_chemical_formula_sum            'C111 H112 B2 N4 P2 S2'
_chemical_formula_weight         1649.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4849(10)
_cell_length_b                   14.1923(10)
_cell_length_c                   16.0109(11)
_cell_angle_alpha                66.987(2)
_cell_angle_beta                 69.582(2)
_cell_angle_gamma                75.458(2)
_cell_volume                     2231.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7841
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.88
_cell_measurement_theta_min      4.65
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1876
_diffrn_reflns_av_unetI/netI     0.1143
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26918
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        52.981
_diffrn_reflns_theta_max         52.981
_diffrn_reflns_theta_min         4.651
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2487933
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5120
_reflns_number_total             7821
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         7821
_refine_ls_number_restraints     389
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+0.3066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1925
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C10
 1.51 with sigma of 0.02
 C10-C11 = C10-C15 = C12-C13
 1.39 with sigma of 0.02
 C11-C12 = C13-C14 = C14-C15
 1.38 with sigma of 0.02
 C9-C11 = C9-C15
 2.52 with sigma of 0.04
 C10-C12
 2.42 with sigma of 0.04
 C10-C14
 2.41 with sigma of 0.04
 C11-C13
 2.39 with sigma of 0.04
 C12-C14 = C13-C15
 2.4 with sigma of 0.04
 C01P-C01O \\sim C01O-C01M \\sim C01P-C01M \\sim C1-C2 \\sim C1-C01N \\sim
C2-C01N
 with sigma of 0.02
 C01F-C00V \\sim C01G-C00V \\sim C01E-C00V \\sim C4-C00V \\sim C3-C00V \\sim
C5-C00V
 with sigma of 0.02
 C01F-C01E \\sim C01G-C01F \\sim C4-C5 \\sim C3-C4 \\sim C3-C5 \\sim C01G-C01E
 with sigma of 0.02
 C01P-C00W \\sim C01O-C00W \\sim C01M-C00W \\sim C2-C00W \\sim C1-C00W \\sim
C01N-C00W
 with sigma of 0.02
 P001-C007 \\sim P001-C0
 with sigma of 0.02
 C10-C11 \\sim C11-C12 \\sim C12-C13 \\sim C13-C14 \\sim C14-C15 \\sim C15-C10
 with sigma of 0.02
 C10-C14 \\sim C10-C12 \\sim C15-C13 \\sim C11-C15 \\sim C12-C14 \\sim C11-C13
 with sigma of 0.04
 C9-C15 \\sim C9-C11
 with sigma of 0.04
3. Restrained planarity
 C9, C10, C11, C12, C13, C14, C15
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C007 \\sim C014 \\sim C016 \\sim C01A \\sim C01H \\sim C01J \\sim C0 \\sim C6
\\sim C7 \\sim C8 \\sim C01I \\sim C01K \\sim P001: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C9, C10, C11, C12, C13, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C01N)=Sof(H3)=Sof(HJ)=Sof(HK)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(1)
 Sof(C01M)=Sof(H01)=Sof(HD)=Sof(HE)=Sof(C01O)=Sof(H1)=Sof(HF)=Sof(HG)=
 Sof(C01P)=Sof(H2)=Sof(HH)=Sof(HI)=FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(2)
 Sof(C01E)=Sof(H01V)=Sof(H01W)=Sof(H01X)=Sof(C01F)=Sof(H01Y)=Sof(H)=Sof(HA)=
 Sof(C01G)=Sof(H01Z)=Sof(HB)=Sof(HC)=FVAR(2)
 Sof(C0)=Sof(C01K)=Sof(H4)=Sof(C01I)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C8)=Sof(H8)=
 Sof(C7)=Sof(H7)=1-FVAR(3)
 Sof(C007)=Sof(C016)=Sof(H016)=Sof(C01A)=Sof(H01A)=Sof(C014)=Sof(H014)=
 Sof(C01H)=Sof(H01H)=Sof(C01J)=Sof(H01J)=FVAR(3)
 Fixed Sof: C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C10(0.5) C15(0.5) H15(0.5)
 C14(0.5) H14(0.5) C13(0.5) H13(0.5) C12(0.5) H12(0.5) C11(0.5) H11(0.5)
7.a Riding coordinates:
 C4(H4A,H4B,H4C)
7.b Aromatic/amide H refined with riding coordinates:
 C016(H016), C01A(H01A), C014(H014), C01H(H01H), C01J(H01J), C009(H009),
 C00I(H00I), C00L(H00L), C00N(H00N), C00Q(H00Q), C00T(H00T), C00U(H00U),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C01K(H4), C01I(H5), C6(H6),
 C8(H8), C7(H7), C15(H15), C14(H14), C13(H13), C12(H12), C11(H11)
7.c Fitted hexagon refined as free rotating group:
 C007(C016,C01A,C014,C01H,C01J), C0(C01K,C01I,C6,C8,C7), C10(C15,C14,C13,C12,
 C11)
7.d Idealised Me refined as rotating group:
 C013(H01B,H01C,H01D), C017(H01E,H01F,H01G), C018(H01I,H01K,H01L), C01B(H01M,
 H01N,H01O), C01C(H01P,H01Q,H01R), C01D(H01S,H01T,H01U), C01E(H01V,H01W,H01X),
 C01F(H01Y,H,HA), C01G(H01Z,HB,HC), C01M(H01,HD,HE), C01O(H1,HF,HG), C01P(H2,HH,
 HI), C1(H1A,H1B,H1C), C01N(H3,HJ,HK), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,
 H5B,H5C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.63217(7) 0.44624(6) 0.21663(5) 0.0445(2) Uani 1 1 d D U . . .
S002 S 0.70230(7) 0.56306(6) 0.11125(5) 0.0504(2) Uani 1 1 d . . . . .
N003 N 0.1545(2) 0.56902(18) 0.48368(16) 0.0438(6) Uani 1 1 d . . . . .
N004 N 0.5619(2) 0.37079(17) 0.43806(16) 0.0419(6) Uani 1 1 d . . . . .
C005 C 0.4707(3) 0.4408(2) 0.3993(2) 0.0411(7) Uani 1 1 d . . . . .
C006 C 0.4934(3) 0.4810(2) 0.3009(2) 0.0440(7) Uani 1 1 d . . . . .
C007 C 0.5949(5) 0.3597(4) 0.1710(4) 0.0496(5) Uani 0.443(4) 1 d DG U P A 1
C016 C 0.5815(5) 0.2589(4) 0.2318(3) 0.0514(5) Uani 0.443(4) 1 d G U P A 1
H016 H 0.600493 0.235579 0.290401 0.062 Uiso 0.443(4) 1 calc R U P A 1
C01A C 0.5403(5) 0.1923(3) 0.2066(3) 0.0534(5) Uani 0.443(4) 1 d G U P A 1
H01A H 0.531189 0.123492 0.248132 0.064 Uiso 0.443(4) 1 calc R U P A 1
C014 C 0.5125(5) 0.2265(3) 0.1208(4) 0.0540(5) Uani 0.443(4) 1 d G U P A 1
H014 H 0.484412 0.180998 0.103667 0.065 Uiso 0.443(4) 1 calc R U P A 1
C01H C 0.5259(5) 0.3272(4) 0.0601(3) 0.0531(5) Uani 0.443(4) 1 d G U P A 1
H01H H 0.506940 0.350591 0.001470 0.064 Uiso 0.443(4) 1 calc R U P A 1
C01J C 0.5671(5) 0.3938(3) 0.0852(3) 0.0516(5) Uani 0.443(4) 1 d G U P A 1
H01J H 0.576244 0.462679 0.043738 0.062 Uiso 0.443(4) 1 calc R U P A 1
C008 C 0.1199(3) 0.5133(2) 0.5807(2) 0.0421(7) Uani 1 1 d . . . . .
C009 C 0.8613(3) 0.2144(2) 0.4158(2) 0.0482(8) Uani 1 1 d . . . . .
H009 H 0.906084 0.164746 0.457739 0.058 Uiso 1 1 calc R U . . .
C00A C 0.9157(3) 0.2398(2) 0.3175(2) 0.0449(7) Uani 1 1 d . . . . .
C00B C 0.3574(3) 0.4672(2) 0.46389(19) 0.0403(7) Uani 1 1 d . . . . .
C00C C 0.2662(3) 0.5404(2) 0.4234(2) 0.0424(7) Uani 1 1 d . . . . .
C00D C 0.6790(3) 0.3347(2) 0.3878(2) 0.0416(7) Uani 1 1 d . . . . .
C00E C -0.0043(3) 0.5474(2) 0.6223(2) 0.0452(7) Uani 1 1 d . . . . .
C00F C -0.0474(3) 0.6330(2) 0.5486(2) 0.0484(8) Uani 1 1 d . . . . .
C00G C 0.5484(3) 0.3213(2) 0.5341(2) 0.0449(7) Uani 1 1 d . . . . .
C00H C 0.7289(3) 0.3622(2) 0.2909(2) 0.0413(7) Uani 1 1 d . . . . .
C00I C 0.1379(3) 0.3897(2) 0.7272(2) 0.0455(7) Uani 1 1 d . . . . .
H00I H 0.186050 0.336080 0.764356 0.055 Uiso 1 1 calc R U . . .
C00J C 0.4434(3) 0.3373(2) 0.6054(2) 0.0448(7) Uani 1 1 d . . . . .
C00K C 0.1970(3) 0.4357(2) 0.6300(2) 0.0435(7) Uani 1 1 d . . . . .
C00L C 0.8492(3) 0.3143(2) 0.2571(2) 0.0448(7) Uani 1 1 d . . . . .
H00L H 0.886834 0.333229 0.190727 0.054 Uiso 1 1 calc R U . . .
C00M C 0.7430(3) 0.2612(2) 0.4520(2) 0.0427(7) Uani 1 1 d . . . . .
C00N C -0.0560(3) 0.4991(2) 0.7175(2) 0.0469(7) Uani 1 1 d . . . . .
H00N H -0.140356 0.521050 0.746960 0.056 Uiso 1 1 calc R U . . .
C00O C 0.0526(3) 0.6471(2) 0.4647(2) 0.0475(7) Uani 1 1 d . . . . .
C00P C 0.6582(3) 0.2525(2) 0.5457(2) 0.0457(8) Uani 1 1 d . . . . .
C00Q C 0.4531(3) 0.2758(2) 0.6968(2) 0.0487(8) Uani 1 1 d . . . . .
H00Q H 0.385746 0.284706 0.749378 0.058 Uiso 1 1 calc R U . . .
C00R C 0.0142(3) 0.4180(2) 0.7714(2) 0.0450(7) Uani 1 1 d . . . . .
C00S C -0.1705(3) 0.7862(2) 0.4698(2) 0.0559(9) Uani 1 1 d . . . . .
C00T C 0.2864(3) 0.5800(2) 0.3252(2) 0.0504(8) Uani 1 1 d . . . . .
H00T H 0.223030 0.627423 0.299127 0.061 Uiso 1 1 calc R U . . .
C00U C -0.0678(3) 0.8000(3) 0.3893(3) 0.0611(9) Uani 1 1 d . . . . .
H00U H -0.073936 0.858855 0.335084 0.073 Uiso 1 1 calc R U . . .
C00V C 1.0432(3) 0.1853(2) 0.2753(2) 0.0533(8) Uani 1 1 d D . . . .
C00W C 0.5548(3) 0.1309(2) 0.8165(2) 0.0528(8) Uani 1 1 d D . . . .
C00X C -0.0455(3) 0.3655(2) 0.8767(2) 0.0500(8) Uani 1 1 d . . . . .
C00Y C 0.5569(3) 0.2020(2) 0.7146(2) 0.0491(8) Uani 1 1 d . . . . .
C00Z C -0.1588(3) 0.7019(2) 0.5493(2) 0.0546(8) Uani 1 1 d . . . . .
H00Z H -0.227194 0.690584 0.605089 0.066 Uiso 1 1 calc R U . . .
C010 C 0.0433(3) 0.7318(2) 0.3845(2) 0.0563(9) Uani 1 1 d . . . . .
H010 H 0.110626 0.742778 0.328020 0.068 Uiso 1 1 calc R U . . .
C011 C 0.3970(3) 0.5508(2) 0.2667(2) 0.0524(8) Uani 1 1 d . . . . .
H011 H 0.408679 0.578976 0.200326 0.063 Uiso 1 1 calc R U . . .
C012 C 0.6591(3) 0.1912(2) 0.6381(2) 0.0500(8) Uani 1 1 d . . . . .
H012 H 0.729894 0.141632 0.649174 0.060 Uiso 1 1 calc R U . . .
C013 C 0.0414(3) 0.2739(3) 0.9228(2) 0.0631(9) Uani 1 1 d . . . . .
H01B H 0.063397 0.222354 0.891193 0.095 Uiso 1 1 calc R U . . .
H01C H -0.001376 0.242711 0.989852 0.095 Uiso 1 1 calc R U . . .
H01D H 0.117843 0.297822 0.916687 0.095 Uiso 1 1 calc R U . . .
C015 C -0.2881(3) 0.8675(3) 0.4690(3) 0.0608(9) Uani 1 1 d . . . . .
C017 C -0.0774(4) 0.4431(3) 0.9288(2) 0.0719(11) Uani 1 1 d . . . . .
H01E H -0.000534 0.467812 0.920773 0.108 Uiso 1 1 calc R U . . .
H01F H -0.116123 0.409359 0.996273 0.108 Uiso 1 1 calc R U . . .
H01G H -0.135955 0.501609 0.902822 0.108 Uiso 1 1 calc R U . . .
C018 C -0.1653(4) 0.3252(3) 0.8905(3) 0.0760(11) Uani 1 1 d . . . . .
H01I H -0.223696 0.382761 0.863031 0.114 Uiso 1 1 calc R U . . .
H01K H -0.204489 0.293461 0.958205 0.114 Uiso 1 1 calc R U . . .
H01L H -0.144150 0.273686 0.859079 0.114 Uiso 1 1 calc R U . . .
B019 B 0.3323(3) 0.4125(2) 0.5719(2) 0.0430(8) Uani 1 1 d . . . . .
C01B C -0.2556(3) 0.9694(3) 0.4596(3) 0.0809(12) Uani 1 1 d . . . . .
H01M H -0.226838 0.959929 0.513610 0.121 Uiso 1 1 calc R U . . .
H01N H -0.330031 1.021471 0.458245 0.121 Uiso 1 1 calc R U . . .
H01O H -0.188896 0.992578 0.400879 0.121 Uiso 1 1 calc R U . . .
C01C C -0.3331(4) 0.8854(3) 0.3832(3) 0.0909(14) Uani 1 1 d . . . . .
H01P H -0.269512 0.915673 0.324759 0.136 Uiso 1 1 calc R U . . .
H01Q H -0.411876 0.932671 0.385990 0.136 Uiso 1 1 calc R U . . .
H01R H -0.346614 0.819379 0.384412 0.136 Uiso 1 1 calc R U . . .
C01D C -0.3946(3) 0.8323(4) 0.5573(4) 0.1112(19) Uani 1 1 d . . . . .
H01S H -0.407264 0.762693 0.566781 0.167 Uiso 1 1 calc R U . . .
H01T H -0.471549 0.879998 0.550183 0.167 Uiso 1 1 calc R U . . .
H01U H -0.374089 0.831613 0.612042 0.167 Uiso 1 1 calc R U . . .
C01E C 1.0172(5) 0.1300(4) 0.2183(4) 0.0642(17) Uani 0.702(6) 1 d D . P B 1
H01V H 0.953811 0.083931 0.259862 0.096 Uiso 0.702(6) 1 calc R U P B 1
H01W H 1.094833 0.089458 0.193176 0.096 Uiso 0.702(6) 1 calc R U P B 1
H01X H 0.986572 0.181534 0.165899 0.096 Uiso 0.702(6) 1 calc R U P B 1
C01F C 1.1288(5) 0.2615(4) 0.2170(5) 0.0744(19) Uani 0.702(6) 1 d D . P B 1
H01Y H 1.090038 0.317509 0.171309 0.112 Uiso 0.702(6) 1 calc R U P B 1
H H 1.206726 0.228763 0.183116 0.112 Uiso 0.702(6) 1 calc R U P B 1
HA H 1.147424 0.289603 0.257270 0.112 Uiso 0.702(6) 1 calc R U P B 1
C01G C 1.0922(5) 0.1005(4) 0.3555(4) 0.0660(17) Uani 0.702(6) 1 d D . P B 1
H01Z H 1.104104 0.132032 0.396091 0.099 Uiso 0.702(6) 1 calc R U P B 1
HB H 1.172471 0.064224 0.328359 0.099 Uiso 0.702(6) 1 calc R U P B 1
HC H 1.031423 0.051343 0.393108 0.099 Uiso 0.702(6) 1 calc R U P B 1
C01M C 0.5648(9) 0.1952(6) 0.8713(5) 0.069(3) Uani 0.457(6) 1 d D . P C 1
H01 H 0.647861 0.217974 0.845200 0.104 Uiso 0.457(6) 1 calc R U P C 1
HD H 0.552555 0.152978 0.938158 0.104 Uiso 0.457(6) 1 calc R U P C 1
HE H 0.500284 0.255714 0.865503 0.104 Uiso 0.457(6) 1 calc R U P C 1
C01O C 0.4353(8) 0.0859(7) 0.8596(6) 0.082(3) Uani 0.457(6) 1 d D . P C 1
H1 H 0.364714 0.141304 0.862704 0.123 Uiso 0.457(6) 1 calc R U P C 1
HF H 0.432967 0.037704 0.923624 0.123 Uiso 0.457(6) 1 calc R U P C 1
HG H 0.429450 0.049009 0.821060 0.123 Uiso 0.457(6) 1 calc R U P C 1
C01P C 0.6673(9) 0.0445(7) 0.8188(6) 0.085(4) Uani 0.457(6) 1 d D . P C 1
H2 H 0.669661 0.006256 0.778744 0.128 Uiso 0.457(6) 1 calc R U P C 1
HH H 0.658664 -0.002647 0.883923 0.128 Uiso 0.457(6) 1 calc R U P C 1
HI H 0.745130 0.075077 0.795222 0.128 Uiso 0.457(6) 1 calc R U P C 1
C1 C 0.4360(7) 0.1553(5) 0.8938(4) 0.077(3) Uani 0.543(6) 1 d D . P C 2
H1A H 0.430372 0.226310 0.891297 0.115 Uiso 0.543(6) 1 calc R U P C 2
H1B H 0.441787 0.107335 0.956269 0.115 Uiso 0.543(6) 1 calc R U P C 2
H1C H 0.361067 0.147451 0.882273 0.115 Uiso 0.543(6) 1 calc R U P C 2
C01N C 0.6684(7) 0.1339(6) 0.8394(5) 0.082(3) Uani 0.543(6) 1 d D . P C 2
H3 H 0.743446 0.113300 0.793904 0.124 Uiso 0.543(6) 1 calc R U P C 2
HJ H 0.666818 0.086096 0.903379 0.124 Uiso 0.543(6) 1 calc R U P C 2
HK H 0.669687 0.204086 0.835878 0.124 Uiso 0.543(6) 1 calc R U P C 2
C2 C 0.5513(8) 0.0201(4) 0.8234(5) 0.070(2) Uani 0.543(6) 1 d D . P C 2
H2A H 0.473676 0.017432 0.812236 0.105 Uiso 0.543(6) 1 calc R U P C 2
H2B H 0.554460 -0.027657 0.886508 0.105 Uiso 0.543(6) 1 calc R U P C 2
H2C H 0.623495 0.000115 0.775681 0.105 Uiso 0.543(6) 1 calc R U P C 2
C3 C 1.1579(9) 0.2250(10) 0.2865(9) 0.065(4) Uani 0.298(6) 1 d D . P B 2
H3A H 1.154771 0.299925 0.254982 0.097 Uiso 0.298(6) 1 calc R U P B 2
H3B H 1.238449 0.190629 0.257471 0.097 Uiso 0.298(6) 1 calc R U P B 2
H3C H 1.148928 0.208161 0.353755 0.097 Uiso 0.298(6) 1 calc R U P B 2
C4 C 1.0898(11) 0.2117(9) 0.1618(6) 0.067(4) Uani 0.298(6) 1 d D . P B 2
H4A H 1.022067 0.208284 0.139515 0.101 Uiso 0.298(6) 1 d R U P B 2
H4B H 1.162517 0.162194 0.144925 0.101 Uiso 0.298(6) 1 d R U P B 2
H4C H 1.113417 0.281624 0.132025 0.101 Uiso 0.298(6) 1 d R U P B 2
C5 C 1.0664(11) 0.0702(6) 0.3161(8) 0.064(4) Uani 0.298(6) 1 d D . P B 2
H5A H 1.045678 0.049251 0.385106 0.095 Uiso 0.298(6) 1 calc R U P B 2
H5B H 1.154883 0.046204 0.290691 0.095 Uiso 0.298(6) 1 calc R U P B 2
H5C H 1.013848 0.039646 0.299309 0.095 Uiso 0.298(6) 1 calc R U P B 2
C0 C 0.5789(4) 0.3614(3) 0.1810(3) 0.0495(5) Uani 0.557(4) 1 d DG U P A 2
C01K C 0.5027(4) 0.4080(2) 0.1208(3) 0.0517(5) Uani 0.557(4) 1 d G U P A 2
H4 H 0.478921 0.480654 0.101746 0.062 Uiso 0.557(4) 1 calc R U P A 2
C01I C 0.4613(4) 0.3482(3) 0.0884(3) 0.0536(5) Uani 0.557(4) 1 d G U P A 2
H5 H 0.409171 0.380070 0.047270 0.064 Uiso 0.557(4) 1 calc R U P A 2
C6 C 0.4960(4) 0.2419(3) 0.1163(3) 0.0539(5) Uani 0.557(4) 1 d G U P A 2
H6 H 0.467723 0.201022 0.094135 0.065 Uiso 0.557(4) 1 calc R U P A 2
C8 C 0.5723(4) 0.1952(2) 0.1764(3) 0.0537(5) Uani 0.557(4) 1 d G U P A 2
H8 H 0.596026 0.122556 0.195476 0.064 Uiso 0.557(4) 1 calc R U P A 2
C7 C 0.6137(4) 0.2550(3) 0.2088(3) 0.0515(5) Uani 0.557(4) 1 d G U P A 2
H7 H 0.665778 0.223138 0.249953 0.062 Uiso 0.557(4) 1 calc R U P A 2
C9 C -0.1584(18) 0.0369(14) 1.1323(13) 0.286(15) Uani 0.5 1 d D U P D -1
H9A H -0.198192 -0.025651 1.171918 0.429 Uiso 0.5 1 calc R U P D -1
H9B H -0.221157 0.093258 1.109279 0.429 Uiso 0.5 1 calc R U P D -1
H9C H -0.122648 0.056318 1.169729 0.429 Uiso 0.5 1 calc R U P D -1
C10 C -0.0567(9) 0.0168(9) 1.0502(7) 0.137(5) Uani 0.5 1 d DG U P D -1
C15 C 0.0678(10) -0.0177(9) 1.0501(6) 0.113(4) Uani 0.5 1 d DG U P D -1
H15 H 0.091896 -0.032133 1.105419 0.135 Uiso 0.5 1 calc R U P D -1
C14 C 0.1570(9) -0.0311(10) 0.9692(8) 0.137(5) Uani 0.5 1 d DG U P D -1
H14 H 0.242096 -0.054640 0.969234 0.164 Uiso 0.5 1 calc R U P D -1
C13 C 0.1218(13) -0.0099(11) 0.8884(6) 0.159(7) Uani 0.5 1 d DG U P D -1
H13 H 0.182731 -0.019067 0.833080 0.191 Uiso 0.5 1 calc R U P D -1
C12 C -0.0027(14) 0.0246(11) 0.8884(7) 0.178(7) Uani 0.5 1 d DG U P D -1
H12 H -0.026835 0.039014 0.833110 0.213 Uiso 0.5 1 calc R U P D -1
C11 C -0.0920(10) 0.0379(10) 0.9693(9) 0.157(6) Uani 0.5 1 d DG U P D -1
H11 H -0.177037 0.061521 0.969294 0.188 Uiso 0.5 1 calc R U P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 S002 1.9441(12) . ?
P001 C006 1.796(3) . ?
P001 C007 1.846(4) . ?
P001 C00H 1.794(3) . ?
P001 C0 1.817(3) . ?
N003 C008 1.401(3) . ?
N003 C00C 1.386(3) . ?
N003 C00O 1.423(3) . ?
N004 C005 1.385(3) . ?
N004 C00D 1.393(3) . ?
N004 C00G 1.387(3) . ?
C005 C006 1.401(4) . ?
C005 C00B 1.422(4) . ?
C006 C011 1.398(4) . ?
C007 C016 1.3900 . ?
C007 C01J 1.3900 . ?
C016 H016 0.9500 . ?
C016 C01A 1.3900 . ?
C01A H01A 0.9500 . ?
C01A C014 1.3900 . ?
C014 H014 0.9500 . ?
C014 C01H 1.3900 . ?
C01H H01H 0.9500 . ?
C01H C01J 1.3900 . ?
C01J H01J 0.9500 . ?
C008 C00E 1.399(4) . ?
C008 C00K 1.392(4) . ?
C009 H009 0.9500 . ?
C009 C00A 1.407(4) . ?
C009 C00M 1.386(4) . ?
C00A C00L 1.396(4) . ?
C00A C00V 1.532(4) . ?
C00B C00C 1.414(3) . ?
C00B B019 1.546(4) . ?
C00C C00T 1.400(4) . ?
C00D C00H 1.381(4) . ?
C00D C00M 1.410(3) . ?
C00E C00F 1.449(4) . ?
C00E C00N 1.379(4) . ?
C00F C00O 1.411(4) . ?
C00F C00Z 1.401(4) . ?
C00G C00J 1.383(4) . ?
C00G C00P 1.408(4) . ?
C00H C00L 1.399(4) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.414(4) . ?
C00I C00R 1.384(4) . ?
C00J C00Q 1.408(4) . ?
C00J B019 1.549(4) . ?
C00K B019 1.537(5) . ?
C00L H00L 0.9500 . ?
C00M C00P 1.453(4) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.401(4) . ?
C00O C010 1.389(4) . ?
C00P C012 1.395(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00Y 1.406(4) . ?
C00R C00X 1.528(4) . ?
C00S C00U 1.396(5) . ?
C00S C00Z 1.385(4) . ?
C00S C015 1.540(4) . ?
C00T H00T 0.9500 . ?
C00T C011 1.368(4) . ?
C00U H00U 0.9500 . ?
C00U C010 1.393(4) . ?
C00V C01E 1.551(5) . ?
C00V C01F 1.454(6) . ?
C00V C01G 1.539(5) . ?
C00V C3 1.644(9) . ?
C00V C4 1.619(8) . ?
C00V C5 1.495(9) . ?
C00W C00Y 1.543(4) . ?
C00W C01M 1.538(7) . ?
C00W C01O 1.483(8) . ?
C00W C01P 1.542(6) . ?
C00W C1 1.559(6) . ?
C00W C01N 1.486(7) . ?
C00W C2 1.544(6) . ?
C00X C013 1.531(4) . ?
C00X C017 1.531(4) . ?
C00X C018 1.533(5) . ?
C00Y C012 1.398(4) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C015 C01B 1.523(5) . ?
C015 C01C 1.541(5) . ?
C015 C01D 1.515(5) . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C017 H01G 0.9800 . ?
C018 H01I 0.9800 . ?
C018 H01K 0.9800 . ?
C018 H01L 0.9800 . ?
C01B H01M 0.9800 . ?
C01B H01N 0.9800 . ?
C01B H01O 0.9800 . ?
C01C H01P 0.9800 . ?
C01C H01Q 0.9800 . ?
C01C H01R 0.9800 . ?
C01D H01S 0.9800 . ?
C01D H01T 0.9800 . ?
C01D H01U 0.9800 . ?
C01E H01V 0.9800 . ?
C01E H01W 0.9800 . ?
C01E H01X 0.9800 . ?
C01F H01Y 0.9800 . ?
C01F H 0.9800 . ?
C01F HA 0.9800 . ?
C01G H01Z 0.9800 . ?
C01G HB 0.9800 . ?
C01G HC 0.9800 . ?
C01M H01 0.9800 . ?
C01M HD 0.9800 . ?
C01M HE 0.9800 . ?
C01O H1 0.9800 . ?
C01O HF 0.9800 . ?
C01O HG 0.9800 . ?
C01P H2 0.9800 . ?
C01P HH 0.9800 . ?
C01P HI 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C01N H3 0.9800 . ?
C01N HJ 0.9800 . ?
C01N HK 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9801 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C0 C01K 1.3900 . ?
C0 C7 1.3900 . ?
C01K H4 0.9500 . ?
C01K C01I 1.3900 . ?
C01I H5 0.9500 . ?
C01I C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.494(14) . ?
C10 C15 1.3900 . ?
C10 C11 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C006 P001 S002 114.35(11) . . ?
C006 P001 C007 108.51(19) . . ?
C006 P001 C0 102.35(16) . . ?
C007 P001 S002 109.41(17) . . ?
C00H P001 S002 117.89(11) . . ?
C00H P001 C006 102.15(13) . . ?
C00H P001 C007 103.67(19) . . ?
C00H P001 C0 104.97(16) . . ?
C0 P001 S002 113.35(14) . . ?
C008 N003 C00O 107.1(2) . . ?
C00C N003 C008 121.7(2) . . ?
C00C N003 C00O 131.0(2) . . ?
C005 N004 C00D 126.0(2) . . ?
C005 N004 C00G 125.1(2) . . ?
C00G N004 C00D 108.9(2) . . ?
N004 C005 C006 119.5(2) . . ?
N004 C005 C00B 116.7(2) . . ?
C006 C005 C00B 123.8(2) . . ?
C005 C006 P001 125.5(2) . . ?
C011 C006 P001 118.1(2) . . ?
C011 C006 C005 116.4(3) . . ?
C016 C007 P001 116.6(3) . . ?
C016 C007 C01J 120.0 . . ?
C01J C007 P001 123.0(3) . . ?
C007 C016 H016 120.0 . . ?
C007 C016 C01A 120.0 . . ?
C01A C016 H016 120.0 . . ?
C016 C01A H01A 120.0 . . ?
C014 C01A C016 120.0 . . ?
C014 C01A H01A 120.0 . . ?
C01A C014 H014 120.0 . . ?
C01A C014 C01H 120.0 . . ?
C01H C014 H014 120.0 . . ?
C014 C01H H01H 120.0 . . ?
C01J C01H C014 120.0 . . ?
C01J C01H H01H 120.0 . . ?
C007 C01J H01J 120.0 . . ?
C01H C01J C007 120.0 . . ?
C01H C01J H01J 120.0 . . ?
C00E C008 N003 110.2(2) . . ?
C00K C008 N003 125.7(3) . . ?
C00K C008 C00E 124.1(3) . . ?
C00A C009 H009 119.6 . . ?
C00M C009 H009 119.6 . . ?
C00M C009 C00A 120.7(2) . . ?
C009 C00A C00V 121.9(2) . . ?
C00L C00A C009 118.7(3) . . ?
C00L C00A C00V 119.3(3) . . ?
C005 C00B B019 121.5(2) . . ?
C00C C00B C005 116.1(2) . . ?
C00C C00B B019 122.2(3) . . ?
N003 C00C C00B 118.1(2) . . ?
N003 C00C C00T 121.0(2) . . ?
C00T C00C C00B 120.8(3) . . ?
N004 C00D C00M 109.2(2) . . ?
C00H C00D N004 127.7(2) . . ?
C00H C00D C00M 123.1(3) . . ?
C008 C00E C00F 106.5(3) . . ?
C00N C00E C008 118.4(3) . . ?
C00N C00E C00F 135.0(3) . . ?
C00O C00F C00E 107.5(3) . . ?
C00Z C00F C00E 132.6(3) . . ?
C00Z C00F C00O 119.7(3) . . ?
N004 C00G C00P 108.5(3) . . ?
C00J C00G N004 125.0(2) . . ?
C00J C00G C00P 126.5(3) . . ?
C00D C00H P001 118.9(2) . . ?
C00D C00H C00L 117.0(2) . . ?
C00L C00H P001 123.8(2) . . ?
C00K C00I H00I 118.0 . . ?
C00R C00I H00I 118.0 . . ?
C00R C00I C00K 124.0(3) . . ?
C00G C00J C00Q 113.5(2) . . ?
C00G C00J B019 115.4(2) . . ?
C00Q C00J B019 130.9(3) . . ?
C008 C00K C00I 114.4(3) . . ?
C008 C00K B019 116.0(3) . . ?
C00I C00K B019 129.6(2) . . ?
C00A C00L C00H 122.3(3) . . ?
C00A C00L H00L 118.9 . . ?
C00H C00L H00L 118.9 . . ?
C009 C00M C00D 118.2(3) . . ?
C009 C00M C00P 135.8(2) . . ?
C00D C00M C00P 105.9(2) . . ?
C00E C00N H00N 119.6 . . ?
C00E C00N C00R 120.9(3) . . ?
C00R C00N H00N 119.6 . . ?
C00F C00O N003 108.4(2) . . ?
C010 C00O N003 131.2(3) . . ?
C010 C00O C00F 120.3(3) . . ?
C00G C00P C00M 107.4(2) . . ?
C012 C00P C00G 116.8(3) . . ?
C012 C00P C00M 135.7(2) . . ?
C00J C00Q H00Q 118.2 . . ?
C00Y C00Q C00J 123.6(3) . . ?
C00Y C00Q H00Q 118.2 . . ?
C00I C00R C00N 118.2(3) . . ?
C00I C00R C00X 122.0(2) . . ?
C00N C00R C00X 119.8(3) . . ?
C00U C00S C015 119.4(3) . . ?
C00Z C00S C00U 117.7(3) . . ?
C00Z C00S C015 122.8(3) . . ?
C00C C00T H00T 119.9 . . ?
C011 C00T C00C 120.3(3) . . ?
C011 C00T H00T 119.9 . . ?
C00S C00U H00U 118.4 . . ?
C010 C00U C00S 123.3(3) . . ?
C010 C00U H00U 118.4 . . ?
C00A C00V C01E 105.7(3) . . ?
C00A C00V C01G 109.6(3) . . ?
C00A C00V C3 111.0(4) . . ?
C00A C00V C4 117.7(4) . . ?
C01F C00V C00A 109.1(3) . . ?
C01F C00V C01E 113.0(4) . . ?
C01F C00V C01G 112.3(4) . . ?
C01G C00V C01E 106.9(3) . . ?
C4 C00V C3 98.3(6) . . ?
C5 C00V C00A 117.7(5) . . ?
C5 C00V C3 104.3(6) . . ?
C5 C00V C4 105.4(6) . . ?
C00Y C00W C1 114.4(3) . . ?
C00Y C00W C2 107.5(3) . . ?
C01M C00W C00Y 108.9(4) . . ?
C01M C00W C01P 106.9(5) . . ?
C01O C00W C00Y 107.5(4) . . ?
C01O C00W C01M 111.4(5) . . ?
C01O C00W C01P 110.3(5) . . ?
C01P C00W C00Y 111.8(4) . . ?
C01N C00W C00Y 110.8(4) . . ?
C01N C00W C1 109.0(4) . . ?
C01N C00W C2 109.6(4) . . ?
C2 C00W C1 105.3(5) . . ?
C00R C00X C013 112.7(3) . . ?
C00R C00X C017 109.6(3) . . ?
C00R C00X C018 109.8(3) . . ?
C013 C00X C018 107.7(3) . . ?
C017 C00X C013 107.3(3) . . ?
C017 C00X C018 109.7(3) . . ?
C00Q C00Y C00W 120.2(3) . . ?
C012 C00Y C00Q 118.9(3) . . ?
C012 C00Y C00W 120.8(2) . . ?
C00F C00Z H00Z 119.6 . . ?
C00S C00Z C00F 120.9(3) . . ?
C00S C00Z H00Z 119.6 . . ?
C00O C010 C00U 118.0(3) . . ?
C00O C010 H010 121.0 . . ?
C00U C010 H010 121.0 . . ?
C006 C011 H011 118.7 . . ?
C00T C011 C006 122.5(3) . . ?
C00T C011 H011 118.7 . . ?
C00P C012 C00Y 120.6(3) . . ?
C00P C012 H012 119.7 . . ?
C00Y C012 H012 119.7 . . ?
C00X C013 H01B 109.5 . . ?
C00X C013 H01C 109.5 . . ?
C00X C013 H01D 109.5 . . ?
H01B C013 H01C 109.5 . . ?
H01B C013 H01D 109.5 . . ?
H01C C013 H01D 109.5 . . ?
C00S C015 C01C 109.8(3) . . ?
C01B C015 C00S 109.4(3) . . ?
C01B C015 C01C 108.0(3) . . ?
C01D C015 C00S 111.5(3) . . ?
C01D C015 C01B 110.4(4) . . ?
C01D C015 C01C 107.7(3) . . ?
C00X C017 H01E 109.5 . . ?
C00X C017 H01F 109.5 . . ?
C00X C017 H01G 109.5 . . ?
H01E C017 H01F 109.5 . . ?
H01E C017 H01G 109.5 . . ?
H01F C017 H01G 109.5 . . ?
C00X C018 H01I 109.5 . . ?
C00X C018 H01K 109.5 . . ?
C00X C018 H01L 109.5 . . ?
H01I C018 H01K 109.5 . . ?
H01I C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
C00B B019 C00J 116.0(3) . . ?
C00K B019 C00B 114.6(2) . . ?
C00K B019 C00J 129.3(3) . . ?
C015 C01B H01M 109.5 . . ?
C015 C01B H01N 109.5 . . ?
C015 C01B H01O 109.5 . . ?
H01M C01B H01N 109.5 . . ?
H01M C01B H01O 109.5 . . ?
H01N C01B H01O 109.5 . . ?
C015 C01C H01P 109.5 . . ?
C015 C01C H01Q 109.5 . . ?
C015 C01C H01R 109.5 . . ?
H01P C01C H01Q 109.5 . . ?
H01P C01C H01R 109.5 . . ?
H01Q C01C H01R 109.5 . . ?
C015 C01D H01S 109.5 . . ?
C015 C01D H01T 109.5 . . ?
C015 C01D H01U 109.5 . . ?
H01S C01D H01T 109.5 . . ?
H01S C01D H01U 109.5 . . ?
H01T C01D H01U 109.5 . . ?
C00V C01E H01V 109.5 . . ?
C00V C01E H01W 109.5 . . ?
C00V C01E H01X 109.5 . . ?
H01V C01E H01W 109.5 . . ?
H01V C01E H01X 109.5 . . ?
H01W C01E H01X 109.5 . . ?
C00V C01F H01Y 109.5 . . ?
C00V C01F H 109.5 . . ?
C00V C01F HA 109.5 . . ?
H01Y C01F H 109.5 . . ?
H01Y C01F HA 109.5 . . ?
H C01F HA 109.5 . . ?
C00V C01G H01Z 109.5 . . ?
C00V C01G HB 109.5 . . ?
C00V C01G HC 109.5 . . ?
H01Z C01G HB 109.5 . . ?
H01Z C01G HC 109.5 . . ?
HB C01G HC 109.5 . . ?
C00W C01M H01 109.5 . . ?
C00W C01M HD 109.5 . . ?
C00W C01M HE 109.5 . . ?
H01 C01M HD 109.5 . . ?
H01 C01M HE 109.5 . . ?
HD C01M HE 109.5 . . ?
C00W C01O H1 109.5 . . ?
C00W C01O HF 109.5 . . ?
C00W C01O HG 109.5 . . ?
H1 C01O HF 109.5 . . ?
H1 C01O HG 109.5 . . ?
HF C01O HG 109.5 . . ?
C00W C01P H2 109.5 . . ?
C00W C01P HH 109.5 . . ?
C00W C01P HI 109.5 . . ?
H2 C01P HH 109.5 . . ?
H2 C01P HI 109.5 . . ?
HH C01P HI 109.5 . . ?
C00W C1 H1A 109.5 . . ?
C00W C1 H1B 109.5 . . ?
C00W C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C00W C01N H3 109.5 . . ?
C00W C01N HJ 109.5 . . ?
C00W C01N HK 109.5 . . ?
H3 C01N HJ 109.5 . . ?
H3 C01N HK 109.5 . . ?
HJ C01N HK 109.5 . . ?
C00W C2 H2A 109.5 . . ?
C00W C2 H2B 109.5 . . ?
C00W C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C00V C3 H3A 109.5 . . ?
C00V C3 H3B 109.5 . . ?
C00V C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C00V C4 H4A 110.0 . . ?
C00V C4 H4B 109.8 . . ?
C00V C4 H4C 108.6 . . ?
H4A C4 H4B 109.4 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C00V C5 H5A 109.5 . . ?
C00V C5 H5B 109.5 . . ?
C00V C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C01K C0 P001 116.8(2) . . ?
C01K C0 C7 120.0 . . ?
C7 C0 P001 123.2(2) . . ?
C0 C01K H4 120.0 . . ?
C0 C01K C01I 120.0 . . ?
C01I C01K H4 120.0 . . ?
C01K C01I H5 120.0 . . ?
C6 C01I C01K 120.0 . . ?
C6 C01I H5 120.0 . . ?
C01I C6 H6 120.0 . . ?
C01I C6 C8 120.0 . . ?
C8 C6 H6 120.0 . . ?
C6 C8 H8 120.0 . . ?
C7 C8 C6 120.0 . . ?
C7 C8 H8 120.0 . . ?
C0 C7 H7 120.0 . . ?
C8 C7 C0 120.0 . . ?
C8 C7 H7 120.0 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
C15 C10 C9 124.0(10) . . ?
C15 C10 C11 120.0 . . ?
C11 C10 C9 116.0(10) . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?

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
P001 C006 C011 C00T 178.3(3) . . . . ?
P001 C007 C016 C01A 173.1(3) . . . . ?
P001 C007 C01J C01H -172.6(4) . . . . ?
P001 C00H C00L C00A -172.0(2) . . . . ?
P001 C0 C01K C01I 178.2(3) . . . . ?
P001 C0 C7 C8 -178.1(3) . . . . ?
S002 P001 C006 C005 -133.6(2) . . . . ?
S002 P001 C006 C011 49.1(3) . . . . ?
S002 P001 C007 C016 160.5(2) . . . . ?
S002 P001 C007 C01J -26.6(3) . . . . ?
S002 P001 C00H C00D 132.4(2) . . . . ?
S002 P001 C00H C00L -53.8(3) . . . . ?
S002 P001 C0 C01K -49.0(2) . . . . ?
S002 P001 C0 C7 129.1(2) . . . . ?
N003 C008 C00E C00F -3.4(3) . . . . ?
N003 C008 C00E C00N 178.1(3) . . . . ?
N003 C008 C00K C00I -178.4(3) . . . . ?
N003 C008 C00K B019 1.6(4) . . . . ?
N003 C00C C00T C011 -179.8(3) . . . . ?
N003 C00O C010 C00U -175.4(3) . . . . ?
N004 C005 C006 P001 2.3(4) . . . . ?
N004 C005 C006 C011 179.7(3) . . . . ?
N004 C005 C00B C00C 178.7(2) . . . . ?
N004 C005 C00B B019 -5.9(4) . . . . ?
N004 C00D C00H P001 -5.4(4) . . . . ?
N004 C00D C00H C00L -179.6(3) . . . . ?
N004 C00D C00M C009 178.9(2) . . . . ?
N004 C00D C00M C00P 0.6(3) . . . . ?
N004 C00G C00J C00Q 178.9(3) . . . . ?
N004 C00G C00J B019 3.4(4) . . . . ?
N004 C00G C00P C00M 0.4(3) . . . . ?
N004 C00G C00P C012 -176.5(3) . . . . ?
C005 N004 C00D C00H 1.5(5) . . . . ?
C005 N004 C00D C00M -177.5(2) . . . . ?
C005 N004 C00G C00J -2.3(5) . . . . ?
C005 N004 C00G C00P 177.1(2) . . . . ?
C005 C006 C011 C00T 0.8(5) . . . . ?
C005 C00B C00C N003 -179.6(2) . . . . ?
C005 C00B C00C C00T 2.6(4) . . . . ?
C005 C00B B019 C00J 7.0(4) . . . . ?
C005 C00B B019 C00K -169.2(2) . . . . ?
C006 P001 C007 C016 -74.1(3) . . . . ?
C006 P001 C007 C01J 98.8(3) . . . . ?
C006 P001 C00H C00D 6.2(3) . . . . ?
C006 P001 C00H C00L 180.0(2) . . . . ?
C006 P001 C0 C01K 74.7(2) . . . . ?
C006 P001 C0 C7 -107.2(3) . . . . ?
C006 C005 C00B C00C -1.6(4) . . . . ?
C006 C005 C00B B019 173.9(3) . . . . ?
C007 P001 C006 C005 104.0(3) . . . . ?
C007 P001 C006 C011 -73.3(3) . . . . ?
C007 P001 C00H C00D -106.6(3) . . . . ?
C007 P001 C00H C00L 67.2(3) . . . . ?
C007 C016 C01A C014 0.0 . . . . ?
C016 C007 C01J C01H 0.0 . . . . ?
C016 C01A C014 C01H 0.0 . . . . ?
C01A C014 C01H C01J 0.0 . . . . ?
C014 C01H C01J C007 0.0 . . . . ?
C01J C007 C016 C01A 0.0 . . . . ?
C008 N003 C00C C00B -13.3(4) . . . . ?
C008 N003 C00C C00T 164.5(3) . . . . ?
C008 N003 C00O C00F -4.9(3) . . . . ?
C008 N003 C00O C010 169.7(3) . . . . ?
C008 C00E C00F C00O 0.2(3) . . . . ?
C008 C00E C00F C00Z -174.6(3) . . . . ?
C008 C00E C00N C00R 0.2(4) . . . . ?
C008 C00K B019 C00B -8.9(4) . . . . ?
C008 C00K B019 C00J 175.4(3) . . . . ?
C009 C00A C00L C00H -2.1(4) . . . . ?
C009 C00A C00V C01E 117.5(3) . . . . ?
C009 C00A C00V C01F -120.7(4) . . . . ?
C009 C00A C00V C01G 2.6(5) . . . . ?
C009 C00A C00V C3 -74.5(6) . . . . ?
C009 C00A C00V C4 173.5(6) . . . . ?
C009 C00A C00V C5 45.6(7) . . . . ?
C009 C00M C00P C00G -178.5(3) . . . . ?
C009 C00M C00P C012 -2.4(6) . . . . ?
C00A C009 C00M C00D 0.0(4) . . . . ?
C00A C009 C00M C00P 177.6(3) . . . . ?
C00B C005 C006 P001 -177.4(2) . . . . ?
C00B C005 C006 C011 -0.1(4) . . . . ?
C00B C00C C00T C011 -2.1(5) . . . . ?
C00C N003 C008 C00E -170.3(2) . . . . ?
C00C N003 C008 C00K 10.3(4) . . . . ?
C00C N003 C00O C00F 170.0(3) . . . . ?
C00C N003 C00O C010 -15.4(6) . . . . ?
C00C C00B B019 C00J -177.8(3) . . . . ?
C00C C00B B019 C00K 5.9(4) . . . . ?
C00C C00T C011 C006 0.3(5) . . . . ?
C00D N004 C005 C006 0.3(4) . . . . ?
C00D N004 C005 C00B -179.9(2) . . . . ?
C00D N004 C00G C00J -179.5(3) . . . . ?
C00D N004 C00G C00P 0.0(3) . . . . ?
C00D C00H C00L C00A 1.8(4) . . . . ?
C00D C00M C00P C00G -0.6(3) . . . . ?
C00D C00M C00P C012 175.4(3) . . . . ?
C00E C008 C00K C00I 2.3(4) . . . . ?
C00E C008 C00K B019 -177.7(3) . . . . ?
C00E C00F C00O N003 2.9(3) . . . . ?
C00E C00F C00O C010 -172.5(3) . . . . ?
C00E C00F C00Z C00S 171.8(3) . . . . ?
C00E C00N C00R C00I 1.8(4) . . . . ?
C00E C00N C00R C00X -179.8(3) . . . . ?
C00F C00E C00N C00R -177.7(3) . . . . ?
C00F C00O C010 C00U -1.2(5) . . . . ?
C00G N004 C005 C006 -176.4(3) . . . . ?
C00G N004 C005 C00B 3.4(4) . . . . ?
C00G N004 C00D C00H 178.6(3) . . . . ?
C00G N004 C00D C00M -0.4(3) . . . . ?
C00G C00J C00Q C00Y -2.5(4) . . . . ?
C00G C00J B019 C00B -5.4(4) . . . . ?
C00G C00J B019 C00K 170.2(3) . . . . ?
C00G C00P C012 C00Y -2.6(4) . . . . ?
C00H P001 C006 C005 -5.1(3) . . . . ?
C00H P001 C006 C011 177.6(2) . . . . ?
C00H P001 C007 C016 33.9(3) . . . . ?
C00H P001 C007 C01J -153.2(3) . . . . ?
C00H P001 C0 C01K -179.0(2) . . . . ?
C00H P001 C0 C7 -0.9(3) . . . . ?
C00H C00D C00M C009 -0.2(4) . . . . ?
C00H C00D C00M C00P -178.4(3) . . . . ?
C00I C00K B019 C00B 171.0(3) . . . . ?
C00I C00K B019 C00J -4.6(5) . . . . ?
C00I C00R C00X C013 -5.7(4) . . . . ?
C00I C00R C00X C017 113.7(3) . . . . ?
C00I C00R C00X C018 -125.8(3) . . . . ?
C00J C00G C00P C00M 179.8(3) . . . . ?
C00J C00G C00P C012 2.9(5) . . . . ?
C00J C00Q C00Y C00W -174.4(3) . . . . ?
C00J C00Q C00Y C012 2.8(5) . . . . ?
C00K C008 C00E C00F 176.0(3) . . . . ?
C00K C008 C00E C00N -2.4(5) . . . . ?
C00K C00I C00R C00N -1.9(4) . . . . ?
C00K C00I C00R C00X 179.7(3) . . . . ?
C00L C00A C00V C01E -60.2(4) . . . . ?
C00L C00A C00V C01F 61.5(4) . . . . ?
C00L C00A C00V C01G -175.1(3) . . . . ?
C00L C00A C00V C3 107.8(6) . . . . ?
C00L C00A C00V C4 -4.3(7) . . . . ?
C00L C00A C00V C5 -132.1(7) . . . . ?
C00M C009 C00A C00L 1.1(4) . . . . ?
C00M C009 C00A C00V -176.7(3) . . . . ?
C00M C00D C00H P001 173.5(2) . . . . ?
C00M C00D C00H C00L -0.7(4) . . . . ?
C00M C00P C012 C00Y -178.3(3) . . . . ?
C00N C00E C00F C00O 178.3(3) . . . . ?
C00N C00E C00F C00Z 3.5(6) . . . . ?
C00N C00R C00X C013 175.9(3) . . . . ?
C00N C00R C00X C017 -64.7(4) . . . . ?
C00N C00R C00X C018 55.8(4) . . . . ?
C00O N003 C008 C00E 5.2(3) . . . . ?
C00O N003 C008 C00K -174.2(3) . . . . ?
C00O N003 C00C C00B 172.5(3) . . . . ?
C00O N003 C00C C00T -9.8(5) . . . . ?
C00O C00F C00Z C00S -2.5(5) . . . . ?
C00P C00G C00J C00Q -0.4(4) . . . . ?
C00P C00G C00J B019 -176.0(3) . . . . ?
C00Q C00J B019 C00B -180.0(3) . . . . ?
C00Q C00J B019 C00K -4.4(5) . . . . ?
C00Q C00Y C012 C00P -0.1(4) . . . . ?
C00R C00I C00K C008 -0.1(4) . . . . ?
C00R C00I C00K B019 179.9(3) . . . . ?
C00S C00U C010 C00O -1.4(5) . . . . ?
C00U C00S C00Z C00F 0.0(5) . . . . ?
C00U C00S C015 C01B -64.9(4) . . . . ?
C00U C00S C015 C01C 53.5(4) . . . . ?
C00U C00S C015 C01D 172.7(4) . . . . ?
C00V C00A C00L C00H 175.8(3) . . . . ?
C00W C00Y C012 C00P 177.2(3) . . . . ?
C00Z C00F C00O N003 178.5(3) . . . . ?
C00Z C00F C00O C010 3.2(5) . . . . ?
C00Z C00S C00U C010 2.1(5) . . . . ?
C00Z C00S C015 C01B 111.3(4) . . . . ?
C00Z C00S C015 C01C -130.3(4) . . . . ?
C00Z C00S C015 C01D -11.1(5) . . . . ?
C015 C00S C00U C010 178.5(3) . . . . ?
C015 C00S C00Z C00F -176.3(3) . . . . ?
B019 C00B C00C N003 5.0(4) . . . . ?
B019 C00B C00C C00T -172.8(3) . . . . ?
B019 C00J C00Q C00Y 172.1(3) . . . . ?
C01M C00W C00Y C00Q -71.5(5) . . . . ?
C01M C00W C00Y C012 111.3(5) . . . . ?
C01O C00W C00Y C00Q 49.4(5) . . . . ?
C01O C00W C00Y C012 -127.8(5) . . . . ?
C01P C00W C00Y C00Q 170.7(5) . . . . ?
C01P C00W C00Y C012 -6.5(6) . . . . ?
C1 C00W C00Y C00Q -4.6(5) . . . . ?
C1 C00W C00Y C012 178.2(4) . . . . ?
C01N C00W C00Y C00Q -128.4(5) . . . . ?
C01N C00W C00Y C012 54.4(5) . . . . ?
C2 C00W C00Y C00Q 111.9(4) . . . . ?
C2 C00W C00Y C012 -65.4(5) . . . . ?
C0 P001 C006 C005 103.4(3) . . . . ?
C0 P001 C006 C011 -73.9(3) . . . . ?
C0 P001 C00H C00D -100.3(3) . . . . ?
C0 P001 C00H C00L 73.5(3) . . . . ?
C0 C01K C01I C6 0.0 . . . . ?
C01K C0 C7 C8 0.0 . . . . ?
C01K C01I C6 C8 0.0 . . . . ?
C01I C6 C8 C7 0.0 . . . . ?
C6 C8 C7 C0 0.0 . . . . ?
C7 C0 C01K C01I 0.0 . . . . ?
C9 C10 C15 C14 -177.9(8) . . . . ?
C9 C10 C11 C12 178.0(8) . . . . ?
C10 C15 C14 C13 0.0 . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_RINTA01_0411s               
;
PROBLEM: The value of Rint is greater than 0.18.
RESPONSE: Given that the high Rint (> 0.18) is due to poor crystal quality
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0215_sq
_database_code_depnum_ccdc_archive 'CCDC 2452671'
loop_
_audit_author_name
_audit_author_address
'zhongzhong huo'
;Nanjing university
China
;
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_audit_creation_date             2025-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H52 B N2 O P, 1[C7H8]'
_chemical_formula_sum            'C59 H60 B N2 O P'
_chemical_formula_weight         854.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   10.7415(19)
_cell_length_b                   13.639(3)
_cell_length_c                   16.481(3)
_cell_angle_alpha                92.727(5)
_cell_angle_beta                 97.742(5)
_cell_angle_gamma                99.273(5)
_cell_volume                     2355.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2846
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1586
_diffrn_reflns_av_unetI/netI     0.1723
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15755
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.896
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4087
_reflns_number_total             8230
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8230
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.1191
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1034P)²+6.3320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2822
_refine_ls_wR_factor_ref         0.3333
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H00Y-H013
 1.98 with sigma of 0.001
 P001-C00T \\sim P001-C3
 with sigma of 0.02
 C00T-C01E \\sim C3-C01F
 with sigma of 0.02
 C00T-C01B \\sim C3-C5
 with sigma of 0.02
 C01B-C4 \\sim C5-C4A
 with sigma of 0.02
 C4-C1 \\sim C4A-C1A
 with sigma of 0.02
 C00T-C4 \\sim C3-C4A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 P001-C01B \\sim P001-C5
 with sigma of 0.04
 C00T-C2 \\sim C3-C2A
 with sigma of 0.04
 C2-C01E \\sim C2A-C01F
 with sigma of 0.02
 C01B-C1 \\sim C5-C1A
 with sigma of 0.04
 P001-C01E \\sim P001-C01F
 with sigma of 0.04
 C01B-C01E \\sim C5-C01F
 with sigma of 0.04
 C4-C2 \\sim C4A-C2A
 with sigma of 0.04
 C1-C01E \\sim C1A-C01F
 with sigma of 0.04
 C015-C01H \\sim C015-C16
 with sigma of 0.02
 C015-C01I \\sim C015-C17
 with sigma of 0.02
 C015-C01J \\sim C015-C01K
 with sigma of 0.02
 C01I-C01H \\sim C01J-C17 \\sim C16-C01K
 with sigma of 0.02
 C00U-C7 \\sim C00U-C7A
 with sigma of 0.02
 C00U-C8 \\sim C00U-C8A
 with sigma of 0.02
 C00U-C6 \\sim C00U-C6A
 with sigma of 0.02
 C7-C6 \\sim C8-C7A \\sim C6A-C8A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C00U \\sim C00D: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C00U \\sim C7 \\sim C8 \\sim C6 \\sim C6A \\sim C8A \\sim C7A \\sim C00D:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C3 \\sim P001: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C17 \\sim C01J \\sim C015: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C2 \\sim C1 \\sim C4 \\sim C01B \\sim C00T \\sim C01E: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C00T, C01B, C4, C1, C2, C01E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C5, C4A, C1A, C2A, C01F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C01H, C01I, C01J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C17, C01K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C8, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7A, C8A, C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C3)=Sof(C5)=Sof(H5)=Sof(C4A)=Sof(H4A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=
 Sof(C01F)=Sof(H01)=1-FVAR(1)
 Sof(C00T)=Sof(C01B)=Sof(H01B)=Sof(C4)=Sof(H4)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=
 Sof(C01E)=Sof(H01E)=FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C01K)=Sof(H3)=Sof(HC)=Sof(HD)=1-FVAR(2)
 Sof(C01H)=Sof(H01U)=Sof(H01V)=Sof(H01W)=Sof(C01I)=Sof(H01X)=Sof(H01Y)=Sof(H)=
 Sof(C01J)=Sof(H01Z)=Sof(HA)=Sof(HB)=FVAR(2)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(3)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00H(H00H), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C01B(H01B), C4(H4), C1(H1), C2(H2), C01E(H01E), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C012(H012), C013(H013), C5(H5), C4A(H4A), C1A(H1A), C2A(H2A),
 C01F(H01)
6.b Fitted hexagon refined as free rotating group:
 C00T(C01B,C4,C1,C2,C01E), C3(C5,C4A,C1A,C2A,C01F)
6.c Idealised Me refined as rotating group:
 C011(H01A,H01C,H01D), C014(H01F,H01G,H01H), C016(H01I,H01J,H01K), C017(H01L,
 H01M,H01N), C018(H01O,H01P,H01Q), C019(H01R,H01S,H01T), C01H(H01U,H01V,H01W),
 C01I(H01X,H01Y,H), C01J(H01Z,HA,HB), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C01K(H3,HC,HD), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C6A(H6AA,
 H6AB,H6AC), C8A(H8AA,H8AB,H8AC), C7A(H7AA,H7AB,H7AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.53683(17) 0.52284(15) 0.76838(12) 0.0525(6) Uani 1 1 d D U . . .
N002 N 0.1562(5) 0.5762(4) 0.4797(3) 0.0404(13) Uani 1 1 d . . . . .
N003 N 0.4802(4) 0.3997(4) 0.5989(3) 0.0387(12) Uani 1 1 d . . . . .
O004 O 0.6249(4) 0.6174(4) 0.7952(3) 0.0700(16) Uani 1 1 d . . . . .
C005 C 0.1264(6) 0.5114(4) 0.4097(4) 0.0418(16) Uani 1 1 d . . . . .
C006 C 0.4709(6) 0.3354(4) 0.5299(4) 0.0412(15) Uani 1 1 d . . . . .
C007 C 0.1867(6) 0.4286(4) 0.3940(4) 0.0409(15) Uani 1 1 d . . . . .
C008 C 0.3951(6) 0.2622(4) 0.3976(4) 0.0414(16) Uani 1 1 d . . . . .
H008 H 0.341821 0.259187 0.346314 0.050 Uiso 1 1 calc R U . . .
C009 C 0.3866(6) 0.3361(4) 0.4586(4) 0.0387(15) Uani 1 1 d . . . . .
C00A C 0.4245(6) 0.5324(5) 0.6816(4) 0.0420(15) Uani 1 1 d . . . . .
C00B C 0.4778(6) 0.1934(4) 0.4089(4) 0.0392(15) Uani 1 1 d . . . . .
C00C C 0.2434(6) 0.5605(4) 0.5468(4) 0.0418(16) Uani 1 1 d . . . . .
C00D C 0.0383(6) 0.3968(5) 0.2640(4) 0.0463(16) Uani 1 1 d . U . . .
C00E C 0.5566(6) 0.2684(4) 0.5456(4) 0.0395(15) Uani 1 1 d . . . . .
C00F C 0.3152(6) 0.4848(4) 0.5369(4) 0.0395(15) Uani 1 1 d . . . . .
C00G C 0.4059(6) 0.4741(4) 0.6065(4) 0.0437(16) Uani 1 1 d . . . . .
C00H C 0.5580(6) 0.1960(4) 0.4834(4) 0.0415(16) Uani 1 1 d . . . . .
H00H H 0.613483 0.148569 0.491585 0.050 Uiso 1 1 calc R U . . .
C00I C 0.0296(6) 0.5387(5) 0.3554(4) 0.0406(15) Uani 1 1 d . . . . .
C00J C 0.6199(6) 0.2943(5) 0.6294(4) 0.0437(16) Uani 1 1 d . . . . .
C00K C -0.0004(6) 0.6295(4) 0.3921(4) 0.0410(15) Uani 1 1 d . . . . .
C00L C 0.0814(6) 0.6537(5) 0.4658(4) 0.0436(16) Uani 1 1 d . . . . .
C00M C 0.5703(6) 0.3750(5) 0.6595(4) 0.0415(15) Uani 1 1 d . . . . .
C00N C 0.1361(6) 0.3750(5) 0.3192(4) 0.0436(16) Uani 1 1 d . . . . .
H00N H 0.172626 0.318640 0.305312 0.052 Uiso 1 1 calc R U . . .
C00O C -0.0145(6) 0.4809(5) 0.2832(4) 0.0470(17) Uani 1 1 d . . . . .
H00O H -0.081617 0.498374 0.245982 0.056 Uiso 1 1 calc R U . . .
C00P C -0.0816(6) 0.7839(5) 0.4089(4) 0.0443(16) Uani 1 1 d . . . . .
C00Q C 0.7063(6) 0.2531(5) 0.6825(4) 0.0470(17) Uani 1 1 d . . . . .
H00Q H 0.741377 0.198192 0.663498 0.056 Uiso 1 1 calc R U . . .
C00R C -0.0826(6) 0.6931(5) 0.3649(4) 0.0455(17) Uani 1 1 d . . . . .
H00R H -0.140572 0.675082 0.315722 0.055 Uiso 1 1 calc R U . . .
C00S C -0.1676(6) 0.8586(5) 0.3812(4) 0.0491(17) Uani 1 1 d . . . . .
C00T C 0.445(2) 0.5016(19) 0.8503(12) 0.070(6) Uani 0.38(3) 1 d DG U P A 1
C01B C 0.454(2) 0.5765(17) 0.9120(13) 0.072(6) Uani 0.38(3) 1 d DG U P A 1
H01B H 0.510847 0.637265 0.911833 0.087 Uiso 0.38(3) 1 calc R U P A 1
C4 C 0.378(2) 0.562(2) 0.9740(12) 0.073(6) Uani 0.38(3) 1 d DG U P A 1
H4 H 0.383527 0.613487 1.016162 0.088 Uiso 0.38(3) 1 calc R U P A 1
C1 C 0.2941(18) 0.473(3) 0.9743(12) 0.079(6) Uani 0.38(3) 1 d DG U P A 1
H1 H 0.242446 0.463728 1.016608 0.095 Uiso 0.38(3) 1 calc R U P A 1
C2 C 0.2860(18) 0.399(2) 0.9125(13) 0.082(6) Uani 0.38(3) 1 d DG U P A 1
H2 H 0.228682 0.337746 0.912724 0.099 Uiso 0.38(3) 1 calc R U P A 1
C01E C 0.362(2) 0.413(2) 0.8506(11) 0.075(6) Uani 0.38(3) 1 d DG U P A 1
H01E H 0.356001 0.361521 0.808394 0.090 Uiso 0.38(3) 1 calc R U P A 1
C00U C -0.0070(7) 0.3342(6) 0.1826(5) 0.0590(18) Uani 1 1 d D U . . .
C00V C 0.4791(6) 0.1109(5) 0.3416(4) 0.0478(17) Uani 1 1 d . . . . .
C00W C 0.3450(6) 0.6004(5) 0.6861(4) 0.0508(18) Uani 1 1 d . . . . .
H00W H 0.352641 0.640049 0.736080 0.061 Uiso 1 1 calc R U . . .
C00X C 0.7416(6) 0.2926(5) 0.7639(4) 0.0521(18) Uani 1 1 d . . . . .
C00Y C 0.2563(6) 0.6148(4) 0.6238(4) 0.0513(18) Uani 1 1 d . . . . .
H00Y H 0.201839 0.661748 0.631628 0.062 Uiso 1 1 calc DR U . . .
C00Z C 0.0048(6) 0.8058(5) 0.4805(5) 0.0536(18) Uani 1 1 d . . . . .
H00Z H 0.007398 0.867079 0.511115 0.064 Uiso 1 1 calc R U . . .
C010 C 0.6046(6) 0.4193(5) 0.7375(4) 0.0458(16) Uani 1 1 d . . . . .
C011 C 0.6131(7) 0.1140(5) 0.3196(5) 0.064(2) Uani 1 1 d . . . . .
H01A H 0.641529 0.178361 0.298162 0.096 Uiso 1 1 calc R U . . .
H01C H 0.612262 0.060318 0.277729 0.096 Uiso 1 1 calc R U . . .
H01D H 0.671557 0.105345 0.368731 0.096 Uiso 1 1 calc R U . . .
C012 C 0.6921(6) 0.3735(5) 0.7902(4) 0.0533(18) Uani 1 1 d . . . . .
H012 H 0.717100 0.400015 0.845377 0.064 Uiso 1 1 calc R U . . .
C013 C 0.0870(7) 0.7435(4) 0.5094(4) 0.058(2) Uani 1 1 d . . . . .
H013 H 0.146059 0.761940 0.558165 0.070 Uiso 1 1 calc DR U . . .
C014 C -0.0844(7) 0.9499(5) 0.3513(5) 0.063(2) Uani 1 1 d . . . . .
H01F H -0.009817 0.973304 0.392765 0.095 Uiso 1 1 calc R U . . .
H01G H -0.134626 1.003383 0.342552 0.095 Uiso 1 1 calc R U . . .
H01H H -0.056195 0.930557 0.299593 0.095 Uiso 1 1 calc R U . . .
C015 C 0.8262(7) 0.2435(6) 0.8260(4) 0.0589(19) Uani 1 1 d D U . . .
C016 C 0.4372(7) 0.0107(5) 0.3746(5) 0.058(2) Uani 1 1 d . . . . .
H01I H 0.493933 0.003843 0.425098 0.087 Uiso 1 1 calc R U . . .
H01J H 0.441088 -0.042742 0.333616 0.087 Uiso 1 1 calc R U . . .
H01K H 0.349619 0.006298 0.386553 0.087 Uiso 1 1 calc R U . . .
C017 C -0.2293(7) 0.8951(6) 0.4545(5) 0.070(2) Uani 1 1 d . . . . .
H01L H -0.281027 0.838284 0.474909 0.105 Uiso 1 1 calc R U . . .
H01M H -0.283551 0.943485 0.436219 0.105 Uiso 1 1 calc R U . . .
H01N H -0.162214 0.926752 0.498463 0.105 Uiso 1 1 calc R U . . .
C018 C -0.2701(7) 0.8168(5) 0.3128(5) 0.065(2) Uani 1 1 d . . . . .
H01O H -0.231974 0.791394 0.267026 0.098 Uiso 1 1 calc R U . . .
H01P H -0.317800 0.869160 0.294455 0.098 Uiso 1 1 calc R U . . .
H01Q H -0.327924 0.762421 0.331745 0.098 Uiso 1 1 calc R U . . .
C019 C 0.3893(8) 0.1202(6) 0.2625(4) 0.071(2) Uani 1 1 d . . . . .
H01R H 0.301365 0.113105 0.274292 0.107 Uiso 1 1 calc R U . . .
H01S H 0.395560 0.067763 0.221181 0.107 Uiso 1 1 calc R U . . .
H01T H 0.413530 0.185527 0.241540 0.107 Uiso 1 1 calc R U . . .
B01A B 0.2970(6) 0.4146(5) 0.4590(5) 0.0394(18) Uani 1 1 d . . . . .
C01H C 0.9386(12) 0.3203(10) 0.8672(9) 0.098(5) Uani 0.746(12) 1 d D . P B 1
H01U H 0.907416 0.370750 0.899701 0.147 Uiso 0.746(12) 1 calc R U P B 1
H01V H 0.984077 0.352347 0.825137 0.147 Uiso 0.746(12) 1 calc R U P B 1
H01W H 0.996671 0.287297 0.903200 0.147 Uiso 0.746(12) 1 calc R U P B 1
C01I C 0.8805(13) 0.1592(11) 0.7834(8) 0.084(4) Uani 0.746(12) 1 d D . P B 1
H01X H 0.939844 0.132744 0.823700 0.127 Uiso 0.746(12) 1 calc R U P B 1
H01Y H 0.925463 0.185817 0.739203 0.127 Uiso 0.746(12) 1 calc R U P B 1
H H 0.810405 0.105791 0.760527 0.127 Uiso 0.746(12) 1 calc R U P B 1
C01J C 0.7457(12) 0.1989(10) 0.8884(8) 0.078(4) Uani 0.746(12) 1 d D U P B 1
H01Z H 0.795597 0.160562 0.925091 0.117 Uiso 0.746(12) 1 calc R U P B 1
HA H 0.669662 0.155002 0.859780 0.117 Uiso 0.746(12) 1 calc R U P B 1
HB H 0.719934 0.252542 0.920571 0.117 Uiso 0.746(12) 1 calc R U P B 1
C3 C 0.4413(10) 0.4760(9) 0.8464(6) 0.047(3) Uani 0.62(3) 1 d DG U P A 2
C5 C 0.4143(15) 0.5458(10) 0.9029(7) 0.062(4) Uani 0.62(3) 1 d DG . P A 2
H5 H 0.450102 0.614065 0.902322 0.075 Uiso 0.62(3) 1 calc R U P A 2
C4A C 0.3348(16) 0.5155(15) 0.9602(7) 0.077(5) Uani 0.62(3) 1 d DG . P A 2
H4A H 0.316308 0.563158 0.998813 0.092 Uiso 0.62(3) 1 calc R U P A 2
C1A C 0.2824(9) 0.4156(17) 0.9611(7) 0.074(5) Uani 0.62(3) 1 d DG . P A 2
H1A H 0.228067 0.394902 1.000252 0.089 Uiso 0.62(3) 1 calc R U P A 2
C2A C 0.3094(12) 0.3459(13) 0.9046(7) 0.079(6) Uani 0.62(3) 1 d DG . P A 2
H2A H 0.273619 0.277552 0.905198 0.094 Uiso 0.62(3) 1 calc R U P A 2
C01F C 0.3889(14) 0.3761(10) 0.8473(6) 0.068(5) Uani 0.62(3) 1 d DG . P A 2
H01 H 0.407413 0.328456 0.808706 0.081 Uiso 0.62(3) 1 calc R U P A 2
C16 C 0.960(3) 0.246(4) 0.805(2) 0.106(17) Uani 0.254(12) 1 d D . P B 2
H16A H 0.974132 0.177975 0.793132 0.159 Uiso 0.254(12) 1 calc R U P B 2
H16B H 1.022273 0.277032 0.852438 0.159 Uiso 0.254(12) 1 calc R U P B 2
H16C H 0.971034 0.284856 0.757583 0.159 Uiso 0.254(12) 1 calc R U P B 2
C17 C 0.777(3) 0.1287(15) 0.826(2) 0.075(7) Uani 0.254(12) 1 d D U P B 2
H17A H 0.838039 0.098631 0.862030 0.113 Uiso 0.254(12) 1 calc R U P B 2
H17B H 0.768778 0.098166 0.769709 0.113 Uiso 0.254(12) 1 calc R U P B 2
H17C H 0.693966 0.117698 0.844965 0.113 Uiso 0.254(12) 1 calc R U P B 2
C01K C 0.828(3) 0.268(3) 0.9156(12) 0.082(14) Uani 0.254(12) 1 d D . P B 2
H3 H 0.744406 0.243742 0.930930 0.122 Uiso 0.254(12) 1 calc R U P B 2
HC H 0.849630 0.340328 0.927440 0.122 Uiso 0.254(12) 1 calc R U P B 2
HD H 0.892659 0.235989 0.947264 0.122 Uiso 0.254(12) 1 calc R U P B 2
C7 C -0.1486(9) 0.3003(9) 0.1717(8) 0.076(3) Uani 0.790(10) 1 d D U P C 1
H7A H -0.191102 0.358100 0.177635 0.114 Uiso 0.790(10) 1 calc R U P C 1
H7B H -0.169971 0.254008 0.213355 0.114 Uiso 0.790(10) 1 calc R U P C 1
H7C H -0.177148 0.266692 0.116885 0.114 Uiso 0.790(10) 1 calc R U P C 1
C8 C 0.0629(10) 0.2502(8) 0.1709(7) 0.084(4) Uani 0.790(10) 1 d D U P C 1
H8A H 0.041724 0.222277 0.113872 0.126 Uiso 0.790(10) 1 calc R U P C 1
H8B H 0.038364 0.198551 0.207796 0.126 Uiso 0.790(10) 1 calc R U P C 1
H8C H 0.154881 0.274482 0.183255 0.126 Uiso 0.790(10) 1 calc R U P C 1
C6 C 0.0253(11) 0.4076(9) 0.1127(7) 0.084(3) Uani 0.790(10) 1 d D U P C 1
H6A H 0.114860 0.439722 0.124624 0.125 Uiso 0.790(10) 1 calc R U P C 1
H6B H -0.029530 0.458512 0.111306 0.125 Uiso 0.790(10) 1 calc R U P C 1
H6C H 0.010548 0.369494 0.059364 0.125 Uiso 0.790(10) 1 calc R U P C 1
C6A C -0.144(3) 0.346(4) 0.139(3) 0.082(7) Uani 0.210(10) 1 d D U P C 2
H6AA H -0.135794 0.398786 0.100789 0.124 Uiso 0.210(10) 1 calc R U P C 2
H6AB H -0.195912 0.363109 0.180360 0.124 Uiso 0.210(10) 1 calc R U P C 2
H6AC H -0.185534 0.282996 0.108488 0.124 Uiso 0.210(10) 1 calc R U P C 2
C8A C 0.083(3) 0.336(4) 0.124(2) 0.083(6) Uani 0.210(10) 1 d D U P C 2
H8AA H 0.165743 0.324863 0.151340 0.124 Uiso 0.210(10) 1 calc R U P C 2
H8AB H 0.094171 0.401728 0.100534 0.124 Uiso 0.210(10) 1 calc R U P C 2
H8AC H 0.050762 0.284441 0.079333 0.124 Uiso 0.210(10) 1 calc R U P C 2
C7A C -0.055(4) 0.2273(18) 0.207(2) 0.082(6) Uani 0.210(10) 1 d D U P C 2
H7AA H -0.097301 0.185765 0.157489 0.123 Uiso 0.210(10) 1 calc R U P C 2
H7AB H -0.114800 0.230092 0.246121 0.123 Uiso 0.210(10) 1 calc R U P C 2
H7AC H 0.018132 0.198584 0.231585 0.123 Uiso 0.210(10) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 O004 1.481(5) . ?
P001 C00A 1.767(7) . ?
P001 C00T 1.782(10) . ?
P001 C010 1.774(6) . ?
P001 C3 1.827(7) . ?
N002 C005 1.389(8) . ?
N002 C00C 1.398(8) . ?
N002 C00L 1.436(7) . ?
N003 C006 1.384(8) . ?
N003 C00G 1.400(7) . ?
N003 C00M 1.387(8) . ?
C005 C007 1.420(8) . ?
C005 C00I 1.386(9) . ?
C006 C009 1.385(9) . ?
C006 C00E 1.407(8) . ?
C007 C00N 1.398(9) . ?
C007 B01A 1.529(10) . ?
C008 H008 0.9500 . ?
C008 C009 1.411(8) . ?
C008 C00B 1.395(8) . ?
C009 B01A 1.552(8) . ?
C00A C00G 1.411(9) . ?
C00A C00W 1.365(8) . ?
C00B C00H 1.398(9) . ?
C00B C00V 1.545(8) . ?
C00C C00F 1.401(8) . ?
C00C C00Y 1.417(9) . ?
C00D C00N 1.374(9) . ?
C00D C00O 1.401(8) . ?
C00D C00U 1.531(10) . ?
C00E C00H 1.393(8) . ?
C00E C00J 1.455(9) . ?
C00F C00G 1.431(9) . ?
C00F B01A 1.536(10) . ?
C00H H00H 0.9500 . ?
C00I C00K 1.454(8) . ?
C00I C00O 1.379(9) . ?
C00J C00M 1.397(8) . ?
C00J C00Q 1.392(9) . ?
C00K C00L 1.392(9) . ?
C00K C00R 1.382(8) . ?
C00L C013 1.379(9) . ?
C00M C010 1.371(9) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P C00R 1.402(9) . ?
C00P C00S 1.527(8) . ?
C00P C00Z 1.387(9) . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.401(9) . ?
C00R H00R 0.9500 . ?
C00S C014 1.553(9) . ?
C00S C017 1.552(9) . ?
C00S C018 1.487(10) . ?
C00T C01B 1.3900 . ?
C00T C01E 1.3900 . ?
C01B H01B 0.9500 . ?
C01B C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C1 1.3900 . ?
C1 H1 0.9500 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C01E 1.3900 . ?
C01E H01E 0.9500 . ?
C00U C7 1.500(11) . ?
C00U C8 1.486(11) . ?
C00U C6 1.599(12) . ?
C00U C6A 1.59(2) . ?
C00U C8A 1.462(19) . ?
C00U C7A 1.55(2) . ?
C00V C011 1.525(9) . ?
C00V C016 1.519(9) . ?
C00V C019 1.537(9) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.347(8) . ?
C00X C012 1.375(9) . ?
C00X C015 1.527(10) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.378(8) . ?
C010 C012 1.431(9) . ?
C011 H01A 0.9800 . ?
C011 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C015 C01H 1.524(13) . ?
C015 C01I 1.549(13) . ?
C015 C01J 1.518(11) . ?
C015 C16 1.52(2) . ?
C015 C17 1.57(2) . ?
C015 C01K 1.496(18) . ?
C016 H01I 0.9800 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C017 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C018 H01O 0.9800 . ?
C018 H01P 0.9800 . ?
C018 H01Q 0.9800 . ?
C019 H01R 0.9800 . ?
C019 H01S 0.9800 . ?
C019 H01T 0.9800 . ?
C01H H01U 0.9800 . ?
C01H H01V 0.9800 . ?
C01H H01W 0.9800 . ?
C01I H01X 0.9800 . ?
C01I H01Y 0.9800 . ?
C01I H 0.9800 . ?
C01J H01Z 0.9800 . ?
C01J HA 0.9800 . ?
C01J HB 0.9800 . ?
C3 C5 1.3900 . ?
C3 C01F 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C01F 1.3900 . ?
C01F H01 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C01K H3 0.9800 . ?
C01K HC 0.9800 . ?
C01K HD 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O004 P001 C00A 113.3(3) . . ?
O004 P001 C00T 104.2(9) . . ?
O004 P001 C010 117.5(3) . . ?
O004 P001 C3 113.6(4) . . ?
C00A P001 C00T 105.1(9) . . ?
C00A P001 C010 102.2(3) . . ?
C00A P001 C3 104.9(4) . . ?
C010 P001 C00T 114.3(8) . . ?
C010 P001 C3 104.0(5) . . ?
C005 N002 C00C 122.3(5) . . ?
C005 N002 C00L 106.3(5) . . ?
C00C N002 C00L 131.4(5) . . ?
C006 N003 C00G 124.9(5) . . ?
C006 N003 C00M 108.9(5) . . ?
C00M N003 C00G 126.1(5) . . ?
N002 C005 C007 125.3(6) . . ?
C00I C005 N002 111.0(5) . . ?
C00I C005 C007 123.7(6) . . ?
N003 C006 C009 124.6(5) . . ?
N003 C006 C00E 109.0(6) . . ?
C009 C006 C00E 126.3(6) . . ?
C005 C007 B01A 115.8(6) . . ?
C00N C007 C005 113.2(6) . . ?
C00N C007 B01A 131.0(6) . . ?
C009 C008 H008 118.4 . . ?
C00B C008 H008 118.4 . . ?
C00B C008 C009 123.3(6) . . ?
C006 C009 C008 113.5(5) . . ?
C006 C009 B01A 115.9(6) . . ?
C008 C009 B01A 130.6(6) . . ?
C00G C00A P001 126.1(5) . . ?
C00W C00A P001 118.6(5) . . ?
C00W C00A C00G 115.2(6) . . ?
C008 C00B C00H 119.9(6) . . ?
C008 C00B C00V 121.3(6) . . ?
C00H C00B C00V 118.8(5) . . ?
N002 C00C C00F 117.5(6) . . ?
N002 C00C C00Y 122.4(5) . . ?
C00F C00C C00Y 120.0(6) . . ?
C00N C00D C00O 117.5(6) . . ?
C00N C00D C00U 121.2(6) . . ?
C00O C00D C00U 121.2(6) . . ?
C006 C00E C00J 106.1(5) . . ?
C00H C00E C006 117.1(6) . . ?
C00H C00E C00J 136.7(6) . . ?
C00C C00F C00G 115.2(6) . . ?
C00C C00F B01A 123.6(6) . . ?
C00G C00F B01A 121.1(5) . . ?
N003 C00G C00A 118.3(6) . . ?
N003 C00G C00F 116.9(6) . . ?
C00A C00G C00F 124.7(5) . . ?
C00B C00H H00H 120.1 . . ?
C00E C00H C00B 119.9(6) . . ?
C00E C00H H00H 120.1 . . ?
C005 C00I C00K 106.4(6) . . ?
C00O C00I C005 118.9(6) . . ?
C00O C00I C00K 134.7(6) . . ?
C00M C00J C00E 107.0(5) . . ?
C00Q C00J C00E 134.5(6) . . ?
C00Q C00J C00M 118.3(6) . . ?
C00L C00K C00I 107.3(5) . . ?
C00R C00K C00I 132.8(7) . . ?
C00R C00K C00L 119.8(6) . . ?
C00K C00L N002 108.7(5) . . ?
C013 C00L N002 130.6(6) . . ?
C013 C00L C00K 120.6(6) . . ?
N003 C00M C00J 108.9(6) . . ?
C010 C00M N003 126.7(6) . . ?
C010 C00M C00J 124.3(6) . . ?
C007 C00N H00N 117.1 . . ?
C00D C00N C007 125.8(6) . . ?
C00D C00N H00N 117.1 . . ?
C00D C00O H00O 119.6 . . ?
C00I C00O C00D 120.8(6) . . ?
C00I C00O H00O 119.6 . . ?
C00R C00P C00S 123.6(6) . . ?
C00Z C00P C00R 116.8(6) . . ?
C00Z C00P C00S 119.6(6) . . ?
C00J C00Q H00Q 119.9 . . ?
C00J C00Q C00X 120.1(6) . . ?
C00X C00Q H00Q 119.9 . . ?
C00K C00R C00P 121.0(7) . . ?
C00K C00R H00R 119.5 . . ?
C00P C00R H00R 119.5 . . ?
C00P C00S C014 108.4(5) . . ?
C00P C00S C017 110.1(6) . . ?
C017 C00S C014 108.3(6) . . ?
C018 C00S C00P 112.8(6) . . ?
C018 C00S C014 108.1(6) . . ?
C018 C00S C017 109.0(6) . . ?
C01B C00T P001 119.6(10) . . ?
C01B C00T C01E 120.0 . . ?
C01E C00T P001 120.3(10) . . ?
C00T C01B H01B 120.0 . . ?
C4 C01B C00T 120.0 . . ?
C4 C01B H01B 120.0 . . ?
C01B C4 H4 120.0 . . ?
C1 C4 C01B 120.0 . . ?
C1 C4 H4 120.0 . . ?
C4 C1 H1 120.0 . . ?
C4 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C01E 120.0 . . ?
C01E C2 H2 120.0 . . ?
C00T C01E H01E 120.0 . . ?
C2 C01E C00T 120.0 . . ?
C2 C01E H01E 120.0 . . ?
C00D C00U C6 105.4(7) . . ?
C00D C00U C6A 115.0(18) . . ?
C00D C00U C7A 105.5(16) . . ?
C7 C00U C00D 110.6(7) . . ?
C7 C00U C6 108.4(8) . . ?
C8 C00U C00D 114.0(7) . . ?
C8 C00U C7 112.1(8) . . ?
C8 C00U C6 105.8(8) . . ?
C8A C00U C00D 116.9(18) . . ?
C8A C00U C6A 111.0(18) . . ?
C8A C00U C7A 113(3) . . ?
C7A C00U C6A 93(2) . . ?
C011 C00V C00B 110.8(6) . . ?
C011 C00V C019 108.0(6) . . ?
C016 C00V C00B 108.3(5) . . ?
C016 C00V C011 108.5(5) . . ?
C016 C00V C019 108.7(6) . . ?
C019 C00V C00B 112.5(5) . . ?
C00A C00W H00W 118.1 . . ?
C00Y C00W C00A 123.9(6) . . ?
C00Y C00W H00W 118.1 . . ?
C00Q C00X C015 121.5(6) . . ?
C012 C00X C00Q 119.3(6) . . ?
C012 C00X C015 119.0(6) . . ?
C00C C00Y H00Y 119.7 . . ?
C00W C00Y C00C 120.7(5) . . ?
C00W C00Y H00Y 119.7 . . ?
C00P C00Z H00Z 118.3 . . ?
C013 C00Z C00P 123.5(7) . . ?
C013 C00Z H00Z 118.3 . . ?
C00M C010 P001 120.3(5) . . ?
C00M C010 C012 115.2(6) . . ?
C012 C010 P001 124.4(5) . . ?
C00V C011 H01A 109.5 . . ?
C00V C011 H01C 109.5 . . ?
C00V C011 H01D 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01A C011 H01D 109.5 . . ?
H01C C011 H01D 109.5 . . ?
C00X C012 C010 122.6(7) . . ?
C00X C012 H012 118.7 . . ?
C010 C012 H012 118.7 . . ?
C00L C013 H013 120.9 . . ?
C00Z C013 C00L 118.3(7) . . ?
C00Z C013 H013 120.9 . . ?
C00S C014 H01F 109.5 . . ?
C00S C014 H01G 109.5 . . ?
C00S C014 H01H 109.5 . . ?
H01F C014 H01G 109.5 . . ?
H01F C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?
C00X C015 C01I 111.2(7) . . ?
C00X C015 C17 111.7(12) . . ?
C01H C015 C00X 109.8(7) . . ?
C01H C015 C01I 107.7(9) . . ?
C01J C015 C00X 108.2(7) . . ?
C01J C015 C01H 111.2(9) . . ?
C01J C015 C01I 108.8(9) . . ?
C16 C015 C00X 113.4(16) . . ?
C16 C015 C17 102(3) . . ?
C01K C015 C00X 119.0(13) . . ?
C01K C015 C16 111.0(17) . . ?
C01K C015 C17 97(2) . . ?
C00V C016 H01I 109.5 . . ?
C00V C016 H01J 109.5 . . ?
C00V C016 H01K 109.5 . . ?
H01I C016 H01J 109.5 . . ?
H01I C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C00S C017 H01L 109.5 . . ?
C00S C017 H01M 109.5 . . ?
C00S C017 H01N 109.5 . . ?
H01L C017 H01M 109.5 . . ?
H01L C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C00S C018 H01O 109.5 . . ?
C00S C018 H01P 109.5 . . ?
C00S C018 H01Q 109.5 . . ?
H01O C018 H01P 109.5 . . ?
H01O C018 H01Q 109.5 . . ?
H01P C018 H01Q 109.5 . . ?
C00V C019 H01R 109.5 . . ?
C00V C019 H01S 109.5 . . ?
C00V C019 H01T 109.5 . . ?
H01R C019 H01S 109.5 . . ?
H01R C019 H01T 109.5 . . ?
H01S C019 H01T 109.5 . . ?
C007 B01A C009 128.8(6) . . ?
C007 B01A C00F 114.6(5) . . ?
C00F B01A C009 116.4(6) . . ?
C015 C01H H01U 109.5 . . ?
C015 C01H H01V 109.5 . . ?
C015 C01H H01W 109.5 . . ?
H01U C01H H01V 109.5 . . ?
H01U C01H H01W 109.5 . . ?
H01V C01H H01W 109.5 . . ?
C015 C01I H01X 109.5 . . ?
C015 C01I H01Y 109.5 . . ?
C015 C01I H 109.5 . . ?
H01X C01I H01Y 109.5 . . ?
H01X C01I H 109.5 . . ?
H01Y C01I H 109.5 . . ?
C015 C01J H01Z 109.5 . . ?
C015 C01J HA 109.5 . . ?
C015 C01J HB 109.5 . . ?
H01Z C01J HA 109.5 . . ?
H01Z C01J HB 109.5 . . ?
HA C01J HB 109.5 . . ?
C5 C3 P001 117.3(6) . . ?
C5 C3 C01F 120.0 . . ?
C01F C3 P001 122.5(6) . . ?
C3 C5 H5 120.0 . . ?
C3 C5 C4A 120.0 . . ?
C4A C5 H5 120.0 . . ?
C5 C4A H4A 120.0 . . ?
C1A C4A C5 120.0 . . ?
C1A C4A H4A 120.0 . . ?
C4A C1A H1A 120.0 . . ?
C2A C1A C4A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C01F 120.0 . . ?
C01F C2A H2A 120.0 . . ?
C3 C01F H01 120.0 . . ?
C2A C01F C3 120.0 . . ?
C2A C01F H01 120.0 . . ?
C015 C16 H16A 109.5 . . ?
C015 C16 H16B 109.5 . . ?
C015 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C015 C17 H17A 109.5 . . ?
C015 C17 H17B 109.5 . . ?
C015 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C015 C01K H3 109.5 . . ?
C015 C01K HC 109.5 . . ?
C015 C01K HD 109.5 . . ?
H3 C01K HC 109.5 . . ?
H3 C01K HD 109.5 . . ?
HC C01K HD 109.5 . . ?
C00U C7 H7A 109.5 . . ?
C00U C7 H7B 109.5 . . ?
C00U C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C00U C8 H8A 109.5 . . ?
C00U C8 H8B 109.5 . . ?
C00U C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C00U C6 H6A 109.5 . . ?
C00U C6 H6B 109.5 . . ?
C00U C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C00U C6A H6AA 109.5 . . ?
C00U C6A H6AB 109.5 . . ?
C00U C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C00U C8A H8AA 109.5 . . ?
C00U C8A H8AB 109.5 . . ?
C00U C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C00U C7A H7AA 109.5 . . ?
C00U C7A H7AB 109.5 . . ?
C00U C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 C00A C00G N003 1.4(8) . . . . ?
P001 C00A C00G C00F -179.0(5) . . . . ?
P001 C00A C00W C00Y 179.6(5) . . . . ?
P001 C00T C01B C4 176.9(18) . . . . ?
P001 C00T C01E C2 -176.8(18) . . . . ?
P001 C010 C012 C00X 179.4(5) . . . . ?
P001 C3 C5 C4A 175.6(8) . . . . ?
P001 C3 C01F C2A -175.3(9) . . . . ?
N002 C005 C007 C00N 179.0(5) . . . . ?
N002 C005 C007 B01A -3.0(8) . . . . ?
N002 C005 C00I C00K 2.5(7) . . . . ?
N002 C005 C00I C00O -178.4(5) . . . . ?
N002 C00C C00F C00G 178.0(5) . . . . ?
N002 C00C C00F B01A -4.0(8) . . . . ?
N002 C00C C00Y C00W -177.3(6) . . . . ?
N002 C00L C013 C00Z 178.2(6) . . . . ?
N003 C006 C009 C008 -179.3(5) . . . . ?
N003 C006 C009 B01A -0.8(9) . . . . ?
N003 C006 C00E C00H 178.4(5) . . . . ?
N003 C006 C00E C00J 0.4(7) . . . . ?
N003 C00M C010 P001 -2.9(9) . . . . ?
N003 C00M C010 C012 174.7(6) . . . . ?
O004 P001 C00A C00G 123.2(5) . . . . ?
O004 P001 C00A C00W -58.2(6) . . . . ?
O004 P001 C00T C01B 10.4(13) . . . . ?
O004 P001 C00T C01E -172.7(12) . . . . ?
O004 P001 C010 C00M -120.0(6) . . . . ?
O004 P001 C010 C012 62.6(6) . . . . ?
O004 P001 C3 C5 28.2(9) . . . . ?
O004 P001 C3 C01F -156.4(7) . . . . ?
C005 N002 C00C C00F 9.3(8) . . . . ?
C005 N002 C00C C00Y -167.7(5) . . . . ?
C005 N002 C00L C00K 5.8(6) . . . . ?
C005 N002 C00L C013 -169.4(6) . . . . ?
C005 C007 C00N C00D 0.0(9) . . . . ?
C005 C007 B01A C009 -176.5(5) . . . . ?
C005 C007 B01A C00F 7.4(8) . . . . ?
C005 C00I C00K C00L 1.2(7) . . . . ?
C005 C00I C00K C00R 175.9(6) . . . . ?
C005 C00I C00O C00D -0.9(9) . . . . ?
C006 N003 C00G C00A 178.6(5) . . . . ?
C006 N003 C00G C00F -1.1(8) . . . . ?
C006 N003 C00M C00J 0.2(7) . . . . ?
C006 N003 C00M C010 -178.1(6) . . . . ?
C006 C009 B01A C007 -174.0(6) . . . . ?
C006 C009 B01A C00F 2.1(8) . . . . ?
C006 C00E C00H C00B 0.9(8) . . . . ?
C006 C00E C00J C00M -0.3(7) . . . . ?
C006 C00E C00J C00Q 174.6(7) . . . . ?
C007 C005 C00I C00K -176.9(5) . . . . ?
C007 C005 C00I C00O 2.3(9) . . . . ?
C008 C009 B01A C007 4.2(10) . . . . ?
C008 C009 B01A C00F -179.6(6) . . . . ?
C008 C00B C00H C00E -1.0(8) . . . . ?
C008 C00B C00V C011 125.3(6) . . . . ?
C008 C00B C00V C016 -115.8(6) . . . . ?
C008 C00B C00V C019 4.3(8) . . . . ?
C009 C006 C00E C00H 0.6(9) . . . . ?
C009 C006 C00E C00J -177.4(6) . . . . ?
C009 C008 C00B C00H -0.4(9) . . . . ?
C009 C008 C00B C00V 177.2(5) . . . . ?
C00A P001 C00T C01B -109.0(11) . . . . ?
C00A P001 C00T C01E 67.9(14) . . . . ?
C00A P001 C010 C00M 4.7(6) . . . . ?
C00A P001 C010 C012 -172.8(5) . . . . ?
C00A P001 C3 C5 -96.0(7) . . . . ?
C00A P001 C3 C01F 79.4(8) . . . . ?
C00A C00W C00Y C00C -2.3(10) . . . . ?
C00B C008 C009 C006 1.7(8) . . . . ?
C00B C008 C009 B01A -176.6(6) . . . . ?
C00C N002 C005 C007 -5.9(9) . . . . ?
C00C N002 C005 C00I 174.7(5) . . . . ?
C00C N002 C00L C00K -174.0(6) . . . . ?
C00C N002 C00L C013 10.8(11) . . . . ?
C00C C00F C00G N003 -179.5(5) . . . . ?
C00C C00F C00G C00A 0.9(9) . . . . ?
C00C C00F B01A C007 -4.2(8) . . . . ?
C00C C00F B01A C009 179.1(5) . . . . ?
C00E C006 C009 C008 -1.9(9) . . . . ?
C00E C006 C009 B01A 176.7(5) . . . . ?
C00E C00J C00M N003 0.1(7) . . . . ?
C00E C00J C00M C010 178.4(6) . . . . ?
C00E C00J C00Q C00X -174.5(7) . . . . ?
C00F C00C C00Y C00W 5.8(9) . . . . ?
C00G N003 C006 C009 0.2(9) . . . . ?
C00G N003 C006 C00E -177.6(5) . . . . ?
C00G N003 C00M C00J 177.4(5) . . . . ?
C00G N003 C00M C010 -0.9(10) . . . . ?
C00G C00A C00W C00Y -1.7(10) . . . . ?
C00G C00F B01A C007 173.6(5) . . . . ?
C00G C00F B01A C009 -3.1(8) . . . . ?
C00H C00B C00V C011 -57.1(7) . . . . ?
C00H C00B C00V C016 61.8(7) . . . . ?
C00H C00B C00V C019 -178.1(6) . . . . ?
C00H C00E C00J C00M -177.7(7) . . . . ?
C00H C00E C00J C00Q -2.8(13) . . . . ?
C00I C005 C007 C00N -1.8(8) . . . . ?
C00I C005 C007 B01A 176.3(5) . . . . ?
C00I C00K C00L N002 -4.3(7) . . . . ?
C00I C00K C00L C013 171.4(6) . . . . ?
C00I C00K C00R C00P -171.7(6) . . . . ?
C00J C00E C00H C00B 178.1(6) . . . . ?
C00J C00M C010 P001 179.0(5) . . . . ?
C00J C00M C010 C012 -3.4(9) . . . . ?
C00J C00Q C00X C012 -1.4(10) . . . . ?
C00J C00Q C00X C015 174.2(6) . . . . ?
C00K C00I C00O C00D 177.9(6) . . . . ?
C00K C00L C013 C00Z 3.5(10) . . . . ?
C00L N002 C005 C007 174.3(5) . . . . ?
C00L N002 C005 C00I -5.1(6) . . . . ?
C00L N002 C00C C00F -170.9(5) . . . . ?
C00L N002 C00C C00Y 12.1(9) . . . . ?
C00L C00K C00R C00P 2.5(9) . . . . ?
C00M N003 C006 C009 177.4(6) . . . . ?
C00M N003 C006 C00E -0.4(7) . . . . ?
C00M N003 C00G C00A 1.8(8) . . . . ?
C00M N003 C00G C00F -177.8(5) . . . . ?
C00M C00J C00Q C00X 0.0(9) . . . . ?
C00M C010 C012 C00X 1.8(9) . . . . ?
C00N C007 B01A C009 1.2(11) . . . . ?
C00N C007 B01A C00F -175.0(6) . . . . ?
C00N C00D C00O C00I -0.7(9) . . . . ?
C00N C00D C00U C7 127.9(8) . . . . ?
C00N C00D C00U C8 0.5(11) . . . . ?
C00N C00D C00U C6 -115.1(8) . . . . ?
C00N C00D C00U C6A 162(2) . . . . ?
C00N C00D C00U C8A -65(2) . . . . ?
C00N C00D C00U C7A 61.2(17) . . . . ?
C00O C00D C00N C007 1.2(10) . . . . ?
C00O C00D C00U C7 -54.9(10) . . . . ?
C00O C00D C00U C8 177.6(8) . . . . ?
C00O C00D C00U C6 62.0(8) . . . . ?
C00O C00D C00U C6A -21(2) . . . . ?
C00O C00D C00U C8A 112(2) . . . . ?
C00O C00D C00U C7A -121.7(17) . . . . ?
C00O C00I C00K C00L -177.7(7) . . . . ?
C00O C00I C00K C00R -3.0(12) . . . . ?
C00P C00Z C013 C00L -1.3(10) . . . . ?
C00Q C00J C00M N003 -175.8(5) . . . . ?
C00Q C00J C00M C010 2.6(9) . . . . ?
C00Q C00X C012 C010 0.5(10) . . . . ?
C00Q C00X C015 C01H 127.8(9) . . . . ?
C00Q C00X C015 C01I 8.7(11) . . . . ?
C00Q C00X C015 C01J -110.7(9) . . . . ?
C00Q C00X C015 C16 65(2) . . . . ?
C00Q C00X C015 C17 -49.3(17) . . . . ?
C00Q C00X C015 C01K -161(2) . . . . ?
C00R C00K C00L N002 -179.8(5) . . . . ?
C00R C00K C00L C013 -4.1(9) . . . . ?
C00R C00P C00S C014 -108.0(7) . . . . ?
C00R C00P C00S C017 133.7(7) . . . . ?
C00R C00P C00S C018 11.7(9) . . . . ?
C00R C00P C00Z C013 -0.3(10) . . . . ?
C00S C00P C00R C00K 178.6(6) . . . . ?
C00S C00P C00Z C013 -179.2(6) . . . . ?
C00T P001 C00A C00G -123.7(10) . . . . ?
C00T P001 C00A C00W 54.9(10) . . . . ?
C00T P001 C010 C00M 117.5(10) . . . . ?
C00T P001 C010 C012 -59.9(11) . . . . ?
C00T C01B C4 C1 0.0 . . . . ?
C01B C00T C01E C2 0.0 . . . . ?
C01B C4 C1 C2 0.0 . . . . ?
C4 C1 C2 C01E 0.0 . . . . ?
C1 C2 C01E C00T 0.0 . . . . ?
C01E C00T C01B C4 0.0 . . . . ?
C00U C00D C00N C007 178.4(6) . . . . ?
C00U C00D C00O C00I -178.0(6) . . . . ?
C00V C00B C00H C00E -178.7(5) . . . . ?
C00W C00A C00G N003 -177.2(5) . . . . ?
C00W C00A C00G C00F 2.4(9) . . . . ?
C00Y C00C C00F C00G -4.9(8) . . . . ?
C00Y C00C C00F B01A 173.0(5) . . . . ?
C00Z C00P C00R C00K -0.3(9) . . . . ?
C00Z C00P C00S C014 70.9(8) . . . . ?
C00Z C00P C00S C017 -47.4(8) . . . . ?
C00Z C00P C00S C018 -169.5(6) . . . . ?
C010 P001 C00A C00G -4.1(6) . . . . ?
C010 P001 C00A C00W 174.4(5) . . . . ?
C010 P001 C00T C01B 139.9(11) . . . . ?
C010 P001 C00T C01E -43.2(17) . . . . ?
C010 P001 C3 C5 157.1(7) . . . . ?
C010 P001 C3 C01F -27.5(8) . . . . ?
C012 C00X C015 C01H -56.6(10) . . . . ?
C012 C00X C015 C01I -175.7(8) . . . . ?
C012 C00X C015 C01J 65.0(10) . . . . ?
C012 C00X C015 C16 -119(2) . . . . ?
C012 C00X C015 C17 126.4(16) . . . . ?
C012 C00X C015 C01K 14(2) . . . . ?
C015 C00X C012 C010 -175.3(6) . . . . ?
B01A C007 C00N C00D -177.7(6) . . . . ?
B01A C00F C00G N003 2.5(8) . . . . ?
B01A C00F C00G C00A -177.1(5) . . . . ?
C3 P001 C00A C00G -112.4(6) . . . . ?
C3 P001 C00A C00W 66.2(7) . . . . ?
C3 P001 C010 C00M 113.6(6) . . . . ?
C3 P001 C010 C012 -63.9(7) . . . . ?
C3 C5 C4A C1A 0.0 . . . . ?
C5 C3 C01F C2A 0.0 . . . . ?
C5 C4A C1A C2A 0.0 . . . . ?
C4A C1A C2A C01F 0.0 . . . . ?
C1A C2A C01F C3 0.0 . . . . ?
C01F C3 C5 C4A 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 85 electrons were 
found in a volume of 413Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] toluene per formula unit 
which account for 100 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.384 0.000 0.000 412.8 84.8 '2 C7H8'
2 0.128 0.130 0.363 13.4 0.0 ?
3 -0.128 0.870 0.637 13.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0401
_database_code_depnum_ccdc_archive 'CCDC 2452672'
loop_
_audit_author_name
_audit_author_address
'zhongzhong huo'
;Nanjing university
China
;
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_audit_creation_date             2025-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C52 H52 B N2 P Se), 2[CH2Cl2], 2[CH2Cl2]'
_chemical_formula_sum            'C212 H216 B4 Cl8 N8 P4 Se4'
_chemical_formula_weight         3642.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   11.912(3)
_cell_length_b                   19.904(4)
_cell_length_c                   21.598(4)
_cell_angle_alpha                105.673(6)
_cell_angle_beta                 93.452(7)
_cell_angle_gamma                106.204(7)
_cell_volume                     4683.5(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5479
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      22.851
_cell_measurement_theta_min      2.400
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.2044
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16452
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.923
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_ac3_digest_hkl    41db979d488c0f3aa9467dece9fe812d66eb42
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8492
_reflns_number_total             16452
_reflns_special_details          
;
 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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         16452
_refine_ls_number_restraints     793
_refine_ls_R_factor_all          0.1784
_refine_ls_R_factor_gt           0.1039
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1460P)²+3.8951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2653
_refine_ls_wR_factor_ref         0.3255
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.897(4)
 0.103(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H01R-H01U
 2 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5.a Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00U(H00U), C00Y(H00Y), C00Z(H00Z), C013(H013), C016(H016),
 C019(H019), C01B(H01B), C01D(H01D), C01F(H01F), C01G(H01G), C01H(H01H),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01Q(H01Q), C01R(H01R),
 C02M(H2), C038(H038), C02X(H3), C039(H039), C02W(H4), C01U(H01U), C01W(H01W),
 C01Y(H01Y), C020(H020), C024(H024), C02I(H02I), C02Y(H02), C034(H034),
 C03B(H03G)
5.b Fitted hexagon refined as free rotating group:
 C01S(C02M,C038,C02X,C039,C02W)
5.c Idealised Me refined as rotating group:
 C02A(H5,H,HA), C02C(H02A,H02B,H02C), C02E(H02D,H02E,H02F), C02H(H6,HB,HC),
 C02J(H02G,H02H,H02J), C02K(H7,HD,HE), C02L(H02K,H02L,H02M), C02N(H02N,H02O,
 H02P), C02O(H8,HF,HG), C02P(H9,HH,HI), C02R(H10,HJ,HK), C02S(H02Q,H02R,H02S),
 C02T(H02T,H02U,H02V), C02U(H02W,H02X,H02Y), C02V(H02Z,HL,HM), C02Z(H1,HN,HO),
 C030(H03H,H03I,H03J), C031(H03K,H03L,H03M), C032(H03N,H03O,H03P), C033(H03Q,
 H03R,H03S), C035(H03A,H03B,H03C), C036(H03D,H03E,H03F), C037(H03T,H03U,H03V),
 C03A(H03W,H03X,H03Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.29834(8) 0.26791(5) 0.26649(5) 0.0441(3) Uani 1 1 d . . . . .
Se02 Se 0.52116(9) 0.73485(5) 0.23021(5) 0.0498(3) Uani 1 1 d . . . . .
P003 P 0.46671(19) 0.34266(11) 0.30730(10) 0.0299(5) Uani 1 1 d . U . . .
P004 P 0.62828(19) 0.66749(11) 0.19930(10) 0.0313(5) Uani 1 1 d . U . . .
N007 N 0.3495(5) 0.3495(3) 0.0777(3) 0.0273(14) Uani 1 1 d . U . . .
N008 N 0.6647(6) 0.5577(3) 0.0729(3) 0.0297(15) Uani 1 1 d . U . . .
N009 N 0.6242(6) 0.4492(3) 0.4368(3) 0.0283(14) Uani 1 1 d . U . . .
N00A N 0.4875(5) 0.6549(3) 0.4351(3) 0.0274(14) Uani 1 1 d . U . . .
C00C C 0.5110(6) 0.4520(4) 0.0744(4) 0.0257(16) Uani 1 1 d . U . . .
C00D C 0.5802(7) 0.7012(4) 0.4842(4) 0.0271(16) Uani 1 1 d . U . . .
C00E C 0.6606(7) 0.4444(4) -0.0104(4) 0.0277(16) Uani 1 1 d . U . . .
C00F C 0.5727(6) 0.5285(4) 0.1029(4) 0.0265(16) Uani 1 1 d . U . . .
C00G C 0.4849(7) 0.7734(4) 0.4489(4) 0.0270(16) Uani 1 1 d . U . . .
C00H C 0.5838(7) 0.7747(4) 0.4937(4) 0.0271(16) Uani 1 1 d . U . . .
C00I C 0.4887(7) 0.3208(4) 0.0014(4) 0.0299(17) Uani 1 1 d . U . . .
C00J C 0.3200(7) 0.2294(4) 0.0230(4) 0.0312(17) Uani 1 1 d . U . . .
C00K C 0.7061(7) 0.4868(4) 0.4920(4) 0.0263(16) Uani 1 1 d . U . . .
C00L C 0.7065(7) 0.5203(4) 0.0201(4) 0.0259(16) Uani 1 1 d . U . . .
C00M C 0.8029(7) 0.5683(4) 0.0034(4) 0.0270(16) Uani 1 1 d . U . . .
C00N C 0.3911(7) 0.3012(4) 0.0318(4) 0.0295(16) Uani 1 1 d . U . . .
C00O C 0.5471(7) 0.5733(4) 0.1600(4) 0.0294(17) Uani 1 1 d . U . . .
C00P C 0.7311(7) 0.5611(4) 0.5247(4) 0.0274(16) Uani 1 1 d . U . . .
C00Q C 0.2255(7) 0.2324(4) 0.0608(4) 0.0309(17) Uani 1 1 d . U . . .
C00R C 0.8588(7) 0.5384(4) -0.0459(4) 0.0290(17) Uani 1 1 d . U . . .
H00R H 0.924130 0.569351 -0.058282 0.035 Uiso 1 1 calc R U . . .
C00S C 0.6642(7) 0.6819(4) 0.5178(4) 0.0272(16) Uani 1 1 d . U . . .
C00T C 0.7071(7) 0.3663(4) 0.4594(4) 0.0268(16) Uani 1 1 d . U . . .
C00U C 0.7529(7) 0.7424(4) 0.5624(4) 0.0293(17) Uani 1 1 d . U . . .
H00U H 0.810351 0.732259 0.587727 0.035 Uiso 1 1 calc R U . . .
C00V C 0.5577(7) 0.5523(4) 0.4390(3) 0.0268(16) Uani 1 1 d . U . . .
C00W C 0.5594(8) 0.3574(5) 0.2448(4) 0.0375(18) Uani 1 1 d . U . . .
C00X C 0.2435(7) 0.3084(4) 0.0942(4) 0.0292(16) Uani 1 1 d . U . . .
C00Y C 0.3876(7) 0.4623(4) 0.3297(4) 0.0301(17) Uani 1 1 d . U . . .
H00Y H 0.326932 0.432283 0.294580 0.036 Uiso 1 1 calc R U . . .
C00Z C 0.4542(7) 0.5393(4) 0.1879(4) 0.0356(19) Uani 1 1 d . U . . .
H00Z H 0.434100 0.567665 0.226032 0.043 Uiso 1 1 calc R U . . .
C010 C 0.5483(7) 0.4779(4) 0.4094(4) 0.0246(15) Uani 1 1 d . U . . .
C011 C 0.4152(6) 0.4239(4) 0.1044(4) 0.0252(15) Uani 1 1 d . U . . .
C012 C 0.7326(7) 0.6317(4) 0.0901(4) 0.0256(16) Uani 1 1 d . U . . .
C013 C 0.5172(7) 0.2611(4) -0.0406(4) 0.0341(18) Uani 1 1 d . U . . .
H013 H 0.582770 0.271325 -0.063249 0.041 Uiso 1 1 calc R U . . .
C014 C 0.7625(7) 0.4398(4) 0.5089(4) 0.0298(17) Uani 1 1 d . U . . .
C015 C 0.8866(7) 0.5420(4) 0.5958(4) 0.0281(16) Uani 1 1 d . U . . .
C016 C 0.8554(7) 0.4669(4) 0.5609(4) 0.0294(17) Uani 1 1 d . U . . .
H016 H 0.895618 0.435872 0.572123 0.035 Uiso 1 1 calc R U . . .
C017 C 0.8178(7) 0.6405(4) 0.0479(4) 0.0264(16) Uani 1 1 d . U . . .
C018 C 0.7264(7) 0.6889(4) 0.1424(4) 0.0282(16) Uani 1 1 d . U . . .
C019 C 0.7203(7) 0.4180(4) -0.0619(4) 0.0294(17) Uani 1 1 d . U . . .
H019 H 0.691108 0.367607 -0.086404 0.035 Uiso 1 1 calc R U . . .
C01A C 0.4257(7) 0.6984(4) 0.4145(4) 0.0272(16) Uani 1 1 d . U . . .
C01B C 0.1277(7) 0.1804(4) 0.0672(4) 0.0304(17) Uani 1 1 d . U . . .
H01B H 0.116993 0.130208 0.045395 0.037 Uiso 1 1 calc R U . . .
C01C C 0.8205(7) 0.4626(4) -0.0783(4) 0.0303(17) Uani 1 1 d . U . . .
C01D C 0.8081(7) 0.7574(4) 0.1517(4) 0.0326(18) Uani 1 1 d . U . . .
H01D H 0.803288 0.797765 0.185804 0.039 Uiso 1 1 calc R U . . .
C01E C 0.6239(7) 0.3750(4) 0.4174(4) 0.0292(16) Uani 1 1 d . U . . .
C01F C 0.3520(7) 0.1734(4) -0.0193(4) 0.0369(19) Uani 1 1 d . U . . .
H01F H 0.304368 0.123952 -0.027632 0.044 Uiso 1 1 calc R U . . .
C01G C 0.4465(7) 0.8279(4) 0.4374(4) 0.0307(17) Uani 1 1 d . U . . .
H01G H 0.488547 0.877485 0.460369 0.037 Uiso 1 1 calc R U . . .
C01H C 0.8988(7) 0.7101(4) 0.0601(4) 0.0314(17) Uani 1 1 d . U . . .
H01H H 0.956880 0.718000 0.032307 0.038 Uiso 1 1 calc R U . . .
C01I C 0.4665(7) 0.4332(4) 0.3519(4) 0.0318(17) Uani 1 1 d . U . . .
C01J C 0.4522(7) 0.1882(4) -0.0496(4) 0.0362(18) Uani 1 1 d . U . . .
C01K C 0.3897(7) 0.4660(4) 0.1627(4) 0.0330(18) Uani 1 1 d . U . . .
H01K H 0.329055 0.444173 0.184238 0.040 Uiso 1 1 calc R U . . .
C01L C 0.8241(7) 0.5869(4) 0.5783(4) 0.0303(17) Uani 1 1 d . U . . .
H01L H 0.845383 0.636947 0.603628 0.036 Uiso 1 1 calc R U . . .
C01M C 0.6331(8) 0.4253(5) 0.2481(5) 0.045(2) Uani 1 1 d . U . . .
H01M H 0.634072 0.466556 0.283004 0.054 Uiso 1 1 calc R U . . .
C01N C 0.1586(7) 0.3286(4) 0.1297(4) 0.0325(18) Uani 1 1 d . U . . .
H01N H 0.167233 0.378729 0.150443 0.039 Uiso 1 1 calc R U . . .
C01O C 0.4770(7) 0.5807(4) 0.4099(4) 0.0279(16) Uani 1 1 d . U . . .
C01P C 0.8956(7) 0.7692(4) 0.1134(4) 0.0321(17) Uani 1 1 d . U . . .
C01Q C 0.6731(7) 0.8304(4) 0.5369(4) 0.0347(18) Uani 1 1 d . U . . .
H01Q H 0.675296 0.879942 0.543647 0.042 Uiso 1 1 calc R U . . .
C01R C 0.3198(7) 0.6842(3) 0.3714(4) 0.0345(18) Uani 1 1 d . U . . .
H01R H 0.272807 0.634985 0.350231 0.041 Uiso 1 1 calc DR U . . .
C01S C 0.7310(5) 0.6684(3) 0.2667(2) 0.0387(19) Uani 1 1 d G U . . .
C02M C 0.8307(6) 0.6470(4) 0.2537(2) 0.063(3) Uani 1 1 d G U . . .
H2 H 0.844555 0.630899 0.210083 0.075 Uiso 1 1 calc R U . . .
C038 C 0.9103(5) 0.6492(4) 0.3045(3) 0.073(3) Uani 1 1 d G U . . .
H038 H 0.978523 0.634539 0.295654 0.087 Uiso 1 1 calc R U . . .
C02X C 0.8901(6) 0.6728(4) 0.3684(3) 0.072(3) Uani 1 1 d G U . . .
H3 H 0.944503 0.674247 0.403104 0.086 Uiso 1 1 calc R U . . .
C039 C 0.7903(6) 0.6942(4) 0.3814(2) 0.079(3) Uani 1 1 d G U . . .
H039 H 0.776514 0.710314 0.424985 0.095 Uiso 1 1 calc R U . . .
C02W C 0.7107(5) 0.6920(4) 0.3305(3) 0.065(3) Uani 1 1 d G U . . .
H4 H 0.642544 0.706674 0.339415 0.078 Uiso 1 1 calc R U . . .
C01T C 0.7601(7) 0.8143(4) 0.5708(4) 0.0347(18) Uani 1 1 d . U . . .
C01U C 0.3941(6) 0.5328(3) 0.3565(4) 0.0343(18) Uani 1 1 d . U . . .
H01U H 0.339142 0.551246 0.338098 0.041 Uiso 1 1 calc DR U . . .
C01V C 0.8852(7) 0.4290(5) -0.1331(4) 0.0372(19) Uani 1 1 d . U . . .
C01W C 0.7240(7) 0.2975(4) 0.4497(4) 0.0316(17) Uani 1 1 d . U . . .
H01W H 0.778584 0.290262 0.479295 0.038 Uiso 1 1 calc R U . . .
B01X B 0.5549(7) 0.4051(5) 0.0166(4) 0.0271(18) Uani 1 1 d . U . . .
C01Y C 0.5732(7) 0.2509(4) 0.3546(4) 0.0334(18) Uani 1 1 d . U . . .
H01Y H 0.524755 0.210690 0.319834 0.040 Uiso 1 1 calc R U . . .
C01Z C 0.5569(7) 0.3196(4) 0.3637(4) 0.0315(17) Uani 1 1 d . U . . .
C020 C 0.0624(7) 0.2743(4) 0.1341(4) 0.0362(19) Uani 1 1 d . U . . .
H020 H 0.004416 0.288170 0.158516 0.043 Uiso 1 1 calc R U . . .
C022 C 0.6578(7) 0.2385(4) 0.3946(4) 0.0345(18) Uani 1 1 d . U . . .
C023 C 0.6751(8) 0.1629(4) 0.3785(4) 0.0369(19) Uani 1 1 d . U . . .
C024 C 0.2867(7) 0.7391(4) 0.3609(4) 0.040(2) Uani 1 1 d . U . . .
H024 H 0.218602 0.727734 0.330091 0.048 Uiso 1 1 calc R U . . .
C025 C 0.9882(7) 0.5730(4) 0.6540(4) 0.0335(18) Uani 1 1 d . U . . .
C026 C 0.0440(7) 0.1984(4) 0.1042(4) 0.0368(18) Uani 1 1 d . U . . .
C027 C 0.9922(8) 0.8429(4) 0.1302(4) 0.039(2) Uani 1 1 d . U . . .
C028 C 0.3468(7) 0.8122(4) 0.3925(4) 0.0334(17) Uani 1 1 d . U . . .
C029 C 0.4877(8) 0.1244(5) -0.0916(5) 0.047(2) Uani 1 1 d . U . . .
C02A C 0.8142(8) 0.4181(5) -0.1981(4) 0.048(2) Uani 1 1 d . U . . .
H5 H 0.734055 0.385435 -0.201268 0.073 Uiso 1 1 calc R U . . .
H H 0.852659 0.396183 -0.233620 0.073 Uiso 1 1 calc R U . . .
HA H 0.810271 0.465578 -0.201288 0.073 Uiso 1 1 calc R U . . .
C02B C 0.8616(8) 0.8783(4) 0.6173(5) 0.042(2) Uani 1 1 d . U . . .
C02C C 0.5592(8) 0.1039(4) 0.3725(5) 0.051(3) Uani 1 1 d . U . . .
H02A H 0.533740 0.108745 0.415344 0.077 Uiso 1 1 calc R U . . .
H02B H 0.569885 0.055509 0.355486 0.077 Uiso 1 1 calc R U . . .
H02C H 0.499100 0.109164 0.342728 0.077 Uiso 1 1 calc R U . . .
C02D C 0.3038(8) 0.8720(4) 0.3762(5) 0.043(2) Uani 1 1 d . U . . .
C02E C 0.7244(9) 0.1480(5) 0.3153(5) 0.054(3) Uani 1 1 d . U . . .
H02D H 0.666288 0.145465 0.279932 0.081 Uiso 1 1 calc R U . . .
H02E H 0.741583 0.101188 0.306446 0.081 Uiso 1 1 calc R U . . .
H02F H 0.797207 0.187479 0.318337 0.081 Uiso 1 1 calc R U . . .
B02F B 0.6546(8) 0.6002(5) 0.4993(4) 0.0300(19) Uani 1 1 d . U . . .
C02G C -0.0645(8) 0.1415(5) 0.1138(4) 0.041(2) Uani 1 1 d . U . . .
C02H C 1.0589(9) 0.8565(5) 0.1985(4) 0.056(3) Uani 1 1 d . U . . .
H6 H 1.114023 0.906467 0.213549 0.084 Uiso 1 1 calc R U . . .
HB H 1.102832 0.821226 0.196193 0.084 Uiso 1 1 calc R U . . .
HC H 1.001843 0.850536 0.229016 0.084 Uiso 1 1 calc R U . . .
C02I C 0.7049(9) 0.4347(6) 0.2026(5) 0.059(2) Uani 1 1 d . U . . .
H02I H 0.755668 0.482133 0.206028 0.071 Uiso 1 1 calc R U . . .
C02J C 0.3631(9) 0.9473(5) 0.4251(5) 0.055(3) Uani 1 1 d . U . . .
H02G H 0.350776 0.944969 0.468995 0.082 Uiso 1 1 calc R U . . .
H02H H 0.328707 0.983044 0.414901 0.082 Uiso 1 1 calc R U . . .
H02J H 0.448040 0.962155 0.422725 0.082 Uiso 1 1 calc R U . . .
C02K C 0.9359(8) 0.9038(5) 0.1320(6) 0.061(3) Uani 1 1 d . U . . .
H7 H 0.877174 0.902082 0.161841 0.092 Uiso 1 1 calc R U . . .
HD H 0.897365 0.896591 0.088277 0.092 Uiso 1 1 calc R U . . .
HE H 0.997303 0.951533 0.146926 0.092 Uiso 1 1 calc R U . . .
C02L C 0.7643(8) 0.1589(5) 0.4314(5) 0.048(2) Uani 1 1 d . U . . .
H02K H 0.840216 0.196431 0.435572 0.071 Uiso 1 1 calc R U . . .
H02L H 0.775363 0.110304 0.419191 0.071 Uiso 1 1 calc R U . . .
H02M H 0.733891 0.167475 0.473081 0.071 Uiso 1 1 calc R U . . .
C02N C 0.9521(8) 0.8516(4) 0.6500(4) 0.046(2) Uani 1 1 d . U . . .
H02N H 1.017969 0.893933 0.675823 0.070 Uiso 1 1 calc R U . . .
H02O H 0.982092 0.819750 0.616584 0.070 Uiso 1 1 calc R U . . .
H02P H 0.913913 0.824114 0.678471 0.070 Uiso 1 1 calc R U . . .
C02O C 1.0804(8) 0.8468(5) 0.0833(5) 0.053(3) Uani 1 1 d . U . . .
H8 H 1.130574 0.897685 0.092526 0.080 Uiso 1 1 calc R U . . .
HF H 1.038424 0.829467 0.038722 0.080 Uiso 1 1 calc R U . . .
HG H 1.129589 0.815913 0.087929 0.080 Uiso 1 1 calc R U . . .
C02P C 1.0089(8) 0.4785(5) -0.1288(5) 0.053(3) Uani 1 1 d . U . . .
H9 H 1.005775 0.526720 -0.130378 0.079 Uiso 1 1 calc R U . . .
HH H 1.045562 0.457066 -0.165334 0.079 Uiso 1 1 calc R U . . .
HI H 1.055631 0.483982 -0.087797 0.079 Uiso 1 1 calc R U . . .
C02R C 0.8934(9) 0.3557(5) -0.1272(5) 0.057(3) Uani 1 1 d . U . . .
H10 H 0.930350 0.362609 -0.083187 0.085 Uiso 1 1 calc R U . . .
HJ H 0.941223 0.336849 -0.158867 0.085 Uiso 1 1 calc R U . . .
HK H 0.813894 0.320478 -0.135690 0.085 Uiso 1 1 calc R U . . .
C02S C 0.9449(9) 0.5500(7) 0.7120(5) 0.073(3) Uani 1 1 d . U . . .
H02Q H 0.907646 0.496795 0.698754 0.110 Uiso 1 1 calc R U . . .
H02R H 0.887194 0.574620 0.728260 0.110 Uiso 1 1 calc R U . . .
H02S H 1.011977 0.563845 0.746327 0.110 Uiso 1 1 calc R U . . .
C02T C 0.1700(9) 0.8550(5) 0.3729(6) 0.059(3) Uani 1 1 d . U . . .
H02T H 0.130839 0.806373 0.341985 0.089 Uiso 1 1 calc R U . . .
H02U H 0.145151 0.891966 0.358489 0.089 Uiso 1 1 calc R U . . .
H02V H 0.148140 0.855659 0.416011 0.089 Uiso 1 1 calc R U . . .
C02U C 1.0905(8) 0.5454(6) 0.6351(5) 0.060(3) Uani 1 1 d . U . . .
H02W H 1.158466 0.570529 0.669529 0.090 Uiso 1 1 calc R U . . .
H02X H 1.111598 0.555083 0.594457 0.090 Uiso 1 1 calc R U . . .
H02Y H 1.068023 0.492461 0.628862 0.090 Uiso 1 1 calc R U . . .
C02V C 0.8086(10) 0.9221(6) 0.6712(5) 0.074(4) Uani 1 1 d . U . . .
H02Z H 0.767409 0.889940 0.695406 0.111 Uiso 1 1 calc R U . . .
HL H 0.752652 0.941157 0.651702 0.111 Uiso 1 1 calc R U . . .
HM H 0.872070 0.962981 0.700793 0.111 Uiso 1 1 calc R U . . .
C02Y C 0.7040(10) 0.3748(7) 0.1510(5) 0.065(3) Uani 1 1 d . U . . .
H02 H 0.753842 0.381668 0.119016 0.078 Uiso 1 1 calc R U . . .
C02Z C 0.3362(10) 0.8755(6) 0.3081(5) 0.059(3) Uani 1 1 d . U . . .
H1 H 0.418504 0.876228 0.306330 0.089 Uiso 1 1 calc R U . . .
HN H 0.326287 0.920099 0.300668 0.089 Uiso 1 1 calc R U . . .
HO H 0.284105 0.832422 0.274465 0.089 Uiso 1 1 calc R U . . .
C030 C 0.3897(9) 0.0794(6) -0.1493(5) 0.065(3) Uani 1 1 d . U . . .
H03H H 0.371974 0.111836 -0.172783 0.098 Uiso 1 1 calc R U . . .
H03I H 0.318482 0.055790 -0.133287 0.098 Uiso 1 1 calc R U . . .
H03J H 0.416173 0.041769 -0.178607 0.098 Uiso 1 1 calc R U . . .
C031 C -0.0764(9) 0.0644(5) 0.0692(5) 0.067(3) Uani 1 1 d . U . . .
H03K H -0.082546 0.064495 0.023803 0.101 Uiso 1 1 calc R U . . .
H03L H -0.147577 0.029137 0.075407 0.101 Uiso 1 1 calc R U . . .
H03M H -0.006827 0.050407 0.080047 0.101 Uiso 1 1 calc R U . . .
C032 C -0.1781(9) 0.1592(6) 0.0994(6) 0.074(3) Uani 1 1 d . U . . .
H03N H -0.174246 0.206911 0.129135 0.110 Uiso 1 1 calc R U . . .
H03O H -0.245735 0.121229 0.105221 0.110 Uiso 1 1 calc R U . . .
H03P H -0.187197 0.160762 0.054430 0.110 Uiso 1 1 calc R U . . .
C033 C 0.5990(9) 0.1501(5) -0.1229(6) 0.069(3) Uani 1 1 d . U . . .
H03Q H 0.620071 0.107310 -0.147426 0.104 Uiso 1 1 calc R U . . .
H03R H 0.664762 0.182031 -0.088718 0.104 Uiso 1 1 calc R U . . .
H03S H 0.582775 0.177197 -0.152255 0.104 Uiso 1 1 calc R U . . .
C034 C 0.5578(10) 0.2986(6) 0.1918(5) 0.069(3) Uani 1 1 d . U . . .
H034 H 0.503642 0.251817 0.187438 0.082 Uiso 1 1 calc R U . . .
C035 C 1.0340(11) 0.6578(5) 0.6745(6) 0.087(4) Uani 1 1 d . U . . .
H03A H 0.973504 0.677629 0.694127 0.131 Uiso 1 1 calc R U . . .
H03B H 1.051568 0.674077 0.636253 0.131 Uiso 1 1 calc R U . . .
H03C H 1.106063 0.675339 0.706271 0.131 Uiso 1 1 calc R U . . .
C036 C 0.9284(10) 0.9264(6) 0.5780(6) 0.077(4) Uani 1 1 d . U . . .
H03D H 0.998788 0.963284 0.605718 0.115 Uiso 1 1 calc R U . . .
H03E H 0.876724 0.950855 0.562402 0.115 Uiso 1 1 calc R U . . .
H03F H 0.952134 0.895566 0.540742 0.115 Uiso 1 1 calc R U . . .
C037 C 0.5096(12) 0.0764(6) -0.0505(6) 0.081(4) Uani 1 1 d . U . . .
H03T H 0.442097 0.063696 -0.027523 0.122 Uiso 1 1 calc R U . . .
H03U H 0.581359 0.103252 -0.018878 0.122 Uiso 1 1 calc R U . . .
H03V H 0.519511 0.031447 -0.078867 0.122 Uiso 1 1 calc R U . . .
C03A C -0.0463(10) 0.1376(6) 0.1844(5) 0.073(3) Uani 1 1 d . U . . .
H03W H 0.024034 0.122598 0.191037 0.109 Uiso 1 1 calc R U . . .
H03X H -0.115682 0.101734 0.191501 0.109 Uiso 1 1 calc R U . . .
H03Y H -0.035911 0.185899 0.215152 0.109 Uiso 1 1 calc R U . . .
C03B C 0.6309(11) 0.3053(7) 0.1460(6) 0.077(3) Uani 1 1 d . U . . .
H03G H 0.631491 0.263747 0.111852 0.092 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
Se01 P003 2.104(2) . ?
Se02 P004 2.108(2) . ?
P003 C00W 1.828(9) . ?
P003 C01I 1.801(8) . ?
P003 C01Z 1.808(8) . ?
P004 C00O 1.789(7) . ?
P004 C018 1.799(8) . ?
P004 C01S 1.837(5) . ?
N007 C00N 1.402(9) . ?
N007 C00X 1.422(9) . ?
N007 C011 1.404(9) . ?
N008 C00F 1.376(9) . ?
N008 C00L 1.385(9) . ?
N008 C012 1.402(9) . ?
N009 C00K 1.380(9) . ?
N009 C010 1.378(10) . ?
N009 C01E 1.421(9) . ?
N00A C00D 1.399(9) . ?
N00A C01A 1.419(10) . ?
N00A C01O 1.396(9) . ?
C00C C00F 1.432(10) . ?
C00C C011 1.402(10) . ?
C00C B01X 1.556(11) . ?
C00D C00H 1.411(10) . ?
C00D C00S 1.396(11) . ?
C00E C00L 1.404(10) . ?
C00E C019 1.416(11) . ?
C00E B01X 1.525(11) . ?
C00F C00O 1.419(10) . ?
C00G C00H 1.469(10) . ?
C00G C01A 1.423(10) . ?
C00G C01G 1.361(10) . ?
C00H C01Q 1.376(10) . ?
C00I C00N 1.383(11) . ?
C00I C013 1.425(10) . ?
C00I B01X 1.574(11) . ?
C00J C00N 1.398(10) . ?
C00J C00Q 1.435(11) . ?
C00J C01F 1.398(11) . ?
C00K C00P 1.393(10) . ?
C00K C014 1.402(11) . ?
C00L C00M 1.410(10) . ?
C00M C00R 1.377(11) . ?
C00M C017 1.453(10) . ?
C00O C00Z 1.389(11) . ?
C00P C01L 1.428(10) . ?
C00P B02F 1.516(12) . ?
C00Q C00X 1.438(10) . ?
C00Q C01B 1.368(10) . ?
C00R H00R 0.9500 . ?
C00R C01C 1.408(10) . ?
C00S C00U 1.427(10) . ?
C00S B02F 1.536(11) . ?
C00T C014 1.499(10) . ?
C00T C01E 1.382(11) . ?
C00T C01W 1.402(10) . ?
C00U H00U 0.9500 . ?
C00U C01T 1.369(10) . ?
C00V C010 1.416(10) . ?
C00V C01O 1.435(11) . ?
C00V B02F 1.573(11) . ?
C00W C01M 1.370(12) . ?
C00W C034 1.393(12) . ?
C00X C01N 1.388(11) . ?
C00Y H00Y 0.9500 . ?
C00Y C01I 1.359(11) . ?
C00Y C01U 1.344(9) . ?
C00Z H00Z 0.9500 . ?
C00Z C01K 1.382(10) . ?
C010 C01I 1.434(10) . ?
C011 C01K 1.413(10) . ?
C012 C017 1.411(10) . ?
C012 C018 1.393(10) . ?
C013 H013 0.9500 . ?
C013 C01J 1.395(11) . ?
C014 C016 1.402(10) . ?
C015 C016 1.410(10) . ?
C015 C01L 1.422(11) . ?
C015 C025 1.550(10) . ?
C016 H016 0.9500 . ?
C017 C01H 1.395(10) . ?
C018 C01D 1.391(10) . ?
C019 H019 0.9500 . ?
C019 C01C 1.403(11) . ?
C01A C01R 1.433(10) . ?
C01B H01B 0.9500 . ?
C01B C026 1.380(11) . ?
C01C C01V 1.554(11) . ?
C01D H01D 0.9500 . ?
C01D C01P 1.377(11) . ?
C01E C01Z 1.380(10) . ?
C01F H01F 0.9500 . ?
C01F C01J 1.393(11) . ?
C01G H01G 0.9500 . ?
C01G C028 1.392(11) . ?
C01H H01H 0.9500 . ?
C01H C01P 1.418(11) . ?
C01J C029 1.529(11) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C02I 1.357(13) . ?
C01N H01N 0.9500 . ?
C01N C020 1.366(11) . ?
C01O C01U 1.400(10) . ?
C01P C027 1.526(10) . ?
C01Q H01Q 0.9500 . ?
C01Q C01T 1.391(11) . ?
C01R H01R 0.9500 . ?
C01R C024 1.330(10) . ?
C01S C02M 1.3900 . ?
C01S C02W 1.3900 . ?
C02M H2 0.9500 . ?
C02M C038 1.3900 . ?
C038 H038 0.9500 . ?
C038 C02X 1.3900 . ?
C02X H3 0.9500 . ?
C02X C039 1.3900 . ?
C039 H039 0.9500 . ?
C039 C02W 1.3900 . ?
C02W H4 0.9500 . ?
C01T C02B 1.548(11) . ?
C01U H01U 0.9500 . ?
C01V C02A 1.524(12) . ?
C01V C02P 1.508(11) . ?
C01V C02R 1.528(12) . ?
C01W H01W 0.9500 . ?
C01W C022 1.425(11) . ?
C01Y H01Y 0.9500 . ?
C01Y C01Z 1.399(11) . ?
C01Y C022 1.403(11) . ?
C020 H020 0.9500 . ?
C020 C026 1.421(11) . ?
C022 C023 1.526(11) . ?
C023 C02C 1.515(12) . ?
C023 C02E 1.507(13) . ?
C023 C02L 1.547(12) . ?
C024 H024 0.9500 . ?
C024 C028 1.384(11) . ?
C025 C02S 1.516(13) . ?
C025 C02U 1.506(12) . ?
C025 C035 1.547(12) . ?
C026 C02G 1.529(11) . ?
C027 C02H 1.551(12) . ?
C027 C02K 1.533(12) . ?
C027 C02O 1.504(13) . ?
C028 C02D 1.533(11) . ?
C029 C030 1.535(13) . ?
C029 C033 1.547(13) . ?
C029 C037 1.528(15) . ?
C02A H5 0.9800 . ?
C02A H 0.9800 . ?
C02A HA 0.9800 . ?
C02B C02N 1.542(12) . ?
C02B C02V 1.536(14) . ?
C02B C036 1.537(14) . ?
C02C H02A 0.9800 . ?
C02C H02B 0.9800 . ?
C02C H02C 0.9800 . ?
C02D C02J 1.524(12) . ?
C02D C02T 1.527(13) . ?
C02D C02Z 1.557(13) . ?
C02E H02D 0.9800 . ?
C02E H02E 0.9800 . ?
C02E H02F 0.9800 . ?
C02G C031 1.539(13) . ?
C02G C032 1.525(14) . ?
C02G C03A 1.552(13) . ?
C02H H6 0.9800 . ?
C02H HB 0.9800 . ?
C02H HC 0.9800 . ?
C02I H02I 0.9500 . ?
C02I C02Y 1.392(14) . ?
C02J H02G 0.9800 . ?
C02J H02H 0.9800 . ?
C02J H02J 0.9800 . ?
C02K H7 0.9800 . ?
C02K HD 0.9800 . ?
C02K HE 0.9800 . ?
C02L H02K 0.9800 . ?
C02L H02L 0.9800 . ?
C02L H02M 0.9800 . ?
C02N H02N 0.9800 . ?
C02N H02O 0.9800 . ?
C02N H02P 0.9800 . ?
C02O H8 0.9800 . ?
C02O HF 0.9800 . ?
C02O HG 0.9800 . ?
C02P H9 0.9800 . ?
C02P HH 0.9800 . ?
C02P HI 0.9800 . ?
C02R H10 0.9800 . ?
C02R HJ 0.9800 . ?
C02R HK 0.9800 . ?
C02S H02Q 0.9800 . ?
C02S H02R 0.9800 . ?
C02S H02S 0.9800 . ?
C02T H02T 0.9800 . ?
C02T H02U 0.9800 . ?
C02T H02V 0.9800 . ?
C02U H02W 0.9800 . ?
C02U H02X 0.9800 . ?
C02U H02Y 0.9800 . ?
C02V H02Z 0.9800 . ?
C02V HL 0.9800 . ?
C02V HM 0.9800 . ?
C02Y H02 0.9500 . ?
C02Y C03B 1.386(15) . ?
C02Z H1 0.9800 . ?
C02Z HN 0.9800 . ?
C02Z HO 0.9800 . ?
C030 H03H 0.9800 . ?
C030 H03I 0.9800 . ?
C030 H03J 0.9800 . ?
C031 H03K 0.9800 . ?
C031 H03L 0.9800 . ?
C031 H03M 0.9800 . ?
C032 H03N 0.9800 . ?
C032 H03O 0.9800 . ?
C032 H03P 0.9800 . ?
C033 H03Q 0.9800 . ?
C033 H03R 0.9800 . ?
C033 H03S 0.9800 . ?
C034 H034 0.9500 . ?
C034 C03B 1.366(15) . ?
C035 H03A 0.9800 . ?
C035 H03B 0.9800 . ?
C035 H03C 0.9800 . ?
C036 H03D 0.9800 . ?
C036 H03E 0.9800 . ?
C036 H03F 0.9800 . ?
C037 H03T 0.9800 . ?
C037 H03U 0.9800 . ?
C037 H03V 0.9800 . ?
C03A H03W 0.9800 . ?
C03A H03X 0.9800 . ?
C03A H03Y 0.9800 . ?
C03B H03G 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00W P003 Se01 111.6(3) . . ?
C01I P003 Se01 114.7(3) . . ?
C01I P003 C00W 104.3(4) . . ?
C01I P003 C01Z 103.0(4) . . ?
C01Z P003 Se01 117.8(3) . . ?
C01Z P003 C00W 104.0(4) . . ?
C00O P004 Se02 114.0(3) . . ?
C00O P004 C018 102.5(4) . . ?
C00O P004 C01S 106.3(3) . . ?
C018 P004 Se02 118.3(3) . . ?
C018 P004 C01S 101.8(3) . . ?
C01S P004 Se02 112.5(2) . . ?
C00N N007 C00X 108.4(6) . . ?
C011 N007 C00N 121.4(6) . . ?
C011 N007 C00X 129.9(6) . . ?
C00F N008 C00L 126.7(6) . . ?
C00F N008 C012 125.8(6) . . ?
C00L N008 C012 107.5(6) . . ?
C00K N009 C01E 108.4(6) . . ?
C010 N009 C00K 125.0(6) . . ?
C010 N009 C01E 126.3(6) . . ?
C00D N00A C01A 108.4(6) . . ?
C01O N00A C00D 120.3(6) . . ?
C01O N00A C01A 130.9(6) . . ?
C00F C00C B01X 120.5(7) . . ?
C011 C00C C00F 115.1(7) . . ?
C011 C00C B01X 124.2(6) . . ?
N00A C00D C00H 109.6(7) . . ?
C00S C00D N00A 127.9(6) . . ?
C00S C00D C00H 122.4(7) . . ?
C00L C00E C019 113.9(7) . . ?
C00L C00E B01X 114.9(7) . . ?
C019 C00E B01X 131.2(7) . . ?
N008 C00F C00C 116.0(7) . . ?
N008 C00F C00O 119.8(6) . . ?
C00O C00F C00C 124.2(7) . . ?
C01A C00G C00H 106.8(6) . . ?
C01G C00G C00H 132.1(7) . . ?
C01G C00G C01A 121.1(7) . . ?
C00D C00H C00G 106.7(6) . . ?
C01Q C00H C00D 119.8(7) . . ?
C01Q C00H C00G 133.4(7) . . ?
C00N C00I C013 115.1(7) . . ?
C00N C00I B01X 117.2(7) . . ?
C013 C00I B01X 127.6(7) . . ?
C00N C00J C00Q 108.1(7) . . ?
C01F C00J C00N 116.8(7) . . ?
C01F C00J C00Q 135.0(7) . . ?
N009 C00K C00P 124.6(7) . . ?
N009 C00K C014 110.0(6) . . ?
C00P C00K C014 125.3(7) . . ?
N008 C00L C00E 124.0(7) . . ?
N008 C00L C00M 110.6(6) . . ?
C00E C00L C00M 125.4(7) . . ?
C00L C00M C017 105.6(6) . . ?
C00R C00M C00L 117.6(7) . . ?
C00R C00M C017 136.7(7) . . ?
C00I C00N N007 125.8(7) . . ?
C00I C00N C00J 125.2(7) . . ?
C00J C00N N007 109.0(7) . . ?
C00F C00O P004 125.1(6) . . ?
C00Z C00O P004 118.7(6) . . ?
C00Z C00O C00F 116.1(7) . . ?
C00K C00P C01L 113.0(7) . . ?
C00K C00P B02F 115.9(7) . . ?
C01L C00P B02F 131.0(7) . . ?
C00J C00Q C00X 106.9(6) . . ?
C01B C00Q C00J 133.4(7) . . ?
C01B C00Q C00X 119.5(7) . . ?
C00M C00R H00R 119.6 . . ?
C00M C00R C01C 120.9(7) . . ?
C01C C00R H00R 119.6 . . ?
C00D C00S C00U 114.6(7) . . ?
C00D C00S B02F 116.9(6) . . ?
C00U C00S B02F 128.4(7) . . ?
C01E C00T C014 106.5(6) . . ?
C01E C00T C01W 119.8(7) . . ?
C01W C00T C014 133.7(8) . . ?
C00S C00U H00U 118.0 . . ?
C01T C00U C00S 124.0(7) . . ?
C01T C00U H00U 118.0 . . ?
C010 C00V C01O 116.4(6) . . ?
C010 C00V B02F 120.4(7) . . ?
C01O C00V B02F 123.1(6) . . ?
C01M C00W P003 122.2(7) . . ?
C01M C00W C034 117.6(9) . . ?
C034 C00W P003 120.2(7) . . ?
N007 C00X C00Q 107.3(6) . . ?
C01N C00X N007 132.8(7) . . ?
C01N C00X C00Q 119.7(7) . . ?
C01I C00Y H00Y 119.4 . . ?
C01U C00Y H00Y 119.4 . . ?
C01U C00Y C01I 121.1(7) . . ?
C00O C00Z H00Z 118.5 . . ?
C01K C00Z C00O 122.9(8) . . ?
C01K C00Z H00Z 118.5 . . ?
N009 C010 C00V 117.5(6) . . ?
N009 C010 C01I 120.0(6) . . ?
C00V C010 C01I 122.5(7) . . ?
N007 C011 C00C 117.8(6) . . ?
N007 C011 C01K 119.8(7) . . ?
C00C C011 C01K 122.1(7) . . ?
N008 C012 C017 109.2(6) . . ?
C018 C012 N008 127.7(7) . . ?
C018 C012 C017 123.0(6) . . ?
C00I C013 H013 118.8 . . ?
C01J C013 C00I 122.3(8) . . ?
C01J C013 H013 118.8 . . ?
C00K C014 C00T 105.7(7) . . ?
C016 C014 C00K 120.4(7) . . ?
C016 C014 C00T 133.7(7) . . ?
C016 C015 C01L 120.1(7) . . ?
C016 C015 C025 118.3(7) . . ?
C01L C015 C025 121.6(7) . . ?
C014 C016 C015 117.4(7) . . ?
C014 C016 H016 121.3 . . ?
C015 C016 H016 121.3 . . ?
C012 C017 C00M 107.0(6) . . ?
C01H C017 C00M 135.3(7) . . ?
C01H C017 C012 117.5(7) . . ?
C012 C018 P004 118.3(5) . . ?
C01D C018 P004 124.0(6) . . ?
C01D C018 C012 117.1(7) . . ?
C00E C019 H019 118.5 . . ?
C01C C019 C00E 123.1(7) . . ?
C01C C019 H019 118.5 . . ?
N00A C01A C00G 108.4(6) . . ?
N00A C01A C01R 135.5(6) . . ?
C00G C01A C01R 116.0(6) . . ?
C00Q C01B H01B 118.9 . . ?
C00Q C01B C026 122.1(8) . . ?
C026 C01B H01B 118.9 . . ?
C00R C01C C01V 120.6(7) . . ?
C019 C01C C00R 119.0(7) . . ?
C019 C01C C01V 120.3(7) . . ?
C018 C01D H01D 118.6 . . ?
C01P C01D C018 122.7(7) . . ?
C01P C01D H01D 118.6 . . ?
C00T C01E N009 109.3(6) . . ?
C00T C01E C01Z 123.7(7) . . ?
C01Z C01E N009 127.0(7) . . ?
C00J C01F H01F 119.2 . . ?
C01J C01F C00J 121.6(7) . . ?
C01J C01F H01F 119.2 . . ?
C00G C01G H01G 119.4 . . ?
C00G C01G C028 121.3(7) . . ?
C028 C01G H01G 119.4 . . ?
C017 C01H H01H 119.6 . . ?
C017 C01H C01P 120.8(7) . . ?
C01P C01H H01H 119.6 . . ?
C00Y C01I P003 119.2(6) . . ?
C00Y C01I C010 117.6(7) . . ?
C010 C01I P003 123.2(6) . . ?
C013 C01J C01F 118.8(7) . . ?
C013 C01J C029 122.0(8) . . ?
C01F C01J C029 119.2(7) . . ?
C00Z C01K C011 119.2(7) . . ?
C00Z C01K H01K 120.4 . . ?
C011 C01K H01K 120.4 . . ?
C00P C01L H01L 118.2 . . ?
C015 C01L C00P 123.6(7) . . ?
C015 C01L H01L 118.2 . . ?
C00W C01M H01M 119.3 . . ?
C02I C01M C00W 121.4(9) . . ?
C02I C01M H01M 119.3 . . ?
C00X C01N H01N 120.9 . . ?
C020 C01N C00X 118.1(7) . . ?
C020 C01N H01N 120.9 . . ?
N00A C01O C00V 118.5(6) . . ?
N00A C01O C01U 123.4(7) . . ?
C01U C01O C00V 118.1(6) . . ?
C01D C01P C01H 118.8(7) . . ?
C01D C01P C027 121.0(7) . . ?
C01H C01P C027 120.1(7) . . ?
C00H C01Q H01Q 119.9 . . ?
C00H C01Q C01T 120.2(7) . . ?
C01T C01Q H01Q 119.9 . . ?
C01A C01R H01R 119.7 . . ?
C024 C01R C01A 120.6(7) . . ?
C024 C01R H01R 119.7 . . ?
C02M C01S P004 119.6(4) . . ?
C02M C01S C02W 120.0 . . ?
C02W C01S P004 120.4(4) . . ?
C01S C02M H2 120.0 . . ?
C01S C02M C038 120.0 . . ?
C038 C02M H2 120.0 . . ?
C02M C038 H038 120.0 . . ?
C02X C038 C02M 120.0 . . ?
C02X C038 H038 120.0 . . ?
C038 C02X H3 120.0 . . ?
C039 C02X C038 120.0 . . ?
C039 C02X H3 120.0 . . ?
C02X C039 H039 120.0 . . ?
C02W C039 C02X 120.0 . . ?
C02W C039 H039 120.0 . . ?
C01S C02W H4 120.0 . . ?
C039 C02W C01S 120.0 . . ?
C039 C02W H4 120.0 . . ?
C00U C01T C01Q 119.0(7) . . ?
C00U C01T C02B 122.2(7) . . ?
C01Q C01T C02B 118.8(7) . . ?
C00Y C01U C01O 123.9(7) . . ?
C00Y C01U H01U 118.1 . . ?
C01O C01U H01U 118.1 . . ?
C02A C01V C01C 107.9(7) . . ?
C02A C01V C02R 110.5(8) . . ?
C02P C01V C01C 111.6(7) . . ?
C02P C01V C02A 109.3(8) . . ?
C02P C01V C02R 108.2(8) . . ?
C02R C01V C01C 109.4(7) . . ?
C00T C01W H01W 120.6 . . ?
C00T C01W C022 118.7(8) . . ?
C022 C01W H01W 120.6 . . ?
C00C B01X C00I 111.7(7) . . ?
C00E B01X C00C 117.6(7) . . ?
C00E B01X C00I 130.2(7) . . ?
C01Z C01Y H01Y 118.5 . . ?
C01Z C01Y C022 123.0(7) . . ?
C022 C01Y H01Y 118.5 . . ?
C01E C01Z P003 118.3(6) . . ?
C01E C01Z C01Y 116.2(8) . . ?
C01Y C01Z P003 125.2(6) . . ?
C01N C020 H020 118.1 . . ?
C01N C020 C026 123.8(8) . . ?
C026 C020 H020 118.1 . . ?
C01W C022 C023 122.1(8) . . ?
C01Y C022 C01W 118.4(7) . . ?
C01Y C022 C023 119.4(7) . . ?
C022 C023 C02L 111.3(7) . . ?
C02C C023 C022 111.0(7) . . ?
C02C C023 C02L 108.4(8) . . ?
C02E C023 C022 109.1(7) . . ?
C02E C023 C02C 109.4(7) . . ?
C02E C023 C02L 107.6(8) . . ?
C01R C024 H024 118.4 . . ?
C01R C024 C028 123.2(8) . . ?
C028 C024 H024 118.4 . . ?
C02S C025 C015 110.0(7) . . ?
C02S C025 C035 108.1(9) . . ?
C02U C025 C015 109.8(7) . . ?
C02U C025 C02S 110.0(8) . . ?
C02U C025 C035 107.5(8) . . ?
C035 C025 C015 111.4(7) . . ?
C01B C026 C020 116.6(7) . . ?
C01B C026 C02G 123.4(8) . . ?
C020 C026 C02G 120.0(8) . . ?
C01P C027 C02H 107.3(7) . . ?
C01P C027 C02K 109.5(7) . . ?
C02K C027 C02H 109.5(8) . . ?
C02O C027 C01P 114.2(7) . . ?
C02O C027 C02H 108.5(8) . . ?
C02O C027 C02K 107.7(8) . . ?
C01G C028 C02D 122.8(7) . . ?
C024 C028 C01G 117.6(7) . . ?
C024 C028 C02D 119.6(7) . . ?
C01J C029 C030 109.6(8) . . ?
C01J C029 C033 112.8(7) . . ?
C030 C029 C033 104.7(8) . . ?
C037 C029 C01J 109.7(8) . . ?
C037 C029 C030 110.6(9) . . ?
C037 C029 C033 109.3(9) . . ?
C01V C02A H5 109.5 . . ?
C01V C02A H 109.5 . . ?
C01V C02A HA 109.5 . . ?
H5 C02A H 109.5 . . ?
H5 C02A HA 109.5 . . ?
H C02A HA 109.5 . . ?
C02N C02B C01T 112.6(7) . . ?
C02N C02B C036 107.3(8) . . ?
C02V C02B C01T 108.7(8) . . ?
C02V C02B C02N 107.8(8) . . ?
C02V C02B C036 111.6(9) . . ?
C036 C02B C01T 108.9(8) . . ?
C023 C02C H02A 109.5 . . ?
C023 C02C H02B 109.5 . . ?
C023 C02C H02C 109.5 . . ?
H02A C02C H02B 109.5 . . ?
H02A C02C H02C 109.5 . . ?
H02B C02C H02C 109.5 . . ?
C028 C02D C02Z 107.8(8) . . ?
C02J C02D C028 112.1(7) . . ?
C02J C02D C02Z 108.1(8) . . ?
C02T C02D C028 111.9(7) . . ?
C02T C02D C02J 108.7(8) . . ?
C02T C02D C02Z 108.1(8) . . ?
C023 C02E H02D 109.5 . . ?
C023 C02E H02E 109.5 . . ?
C023 C02E H02F 109.5 . . ?
H02D C02E H02E 109.5 . . ?
H02D C02E H02F 109.5 . . ?
H02E C02E H02F 109.5 . . ?
C00P B02F C00S 130.6(7) . . ?
C00P B02F C00V 116.3(7) . . ?
C00S B02F C00V 112.7(7) . . ?
C026 C02G C031 111.0(7) . . ?
C026 C02G C03A 108.5(7) . . ?
C031 C02G C03A 105.9(8) . . ?
C032 C02G C026 111.7(8) . . ?
C032 C02G C031 108.2(8) . . ?
C032 C02G C03A 111.6(9) . . ?
C027 C02H H6 109.5 . . ?
C027 C02H HB 109.5 . . ?
C027 C02H HC 109.5 . . ?
H6 C02H HB 109.5 . . ?
H6 C02H HC 109.5 . . ?
HB C02H HC 109.5 . . ?
C01M C02I H02I 120.0 . . ?
C01M C02I C02Y 120.1(10) . . ?
C02Y C02I H02I 120.0 . . ?
C02D C02J H02G 109.5 . . ?
C02D C02J H02H 109.5 . . ?
C02D C02J H02J 109.5 . . ?
H02G C02J H02H 109.5 . . ?
H02G C02J H02J 109.5 . . ?
H02H C02J H02J 109.5 . . ?
C027 C02K H7 109.5 . . ?
C027 C02K HD 109.5 . . ?
C027 C02K HE 109.5 . . ?
H7 C02K HD 109.5 . . ?
H7 C02K HE 109.5 . . ?
HD C02K HE 109.5 . . ?
C023 C02L H02K 109.5 . . ?
C023 C02L H02L 109.5 . . ?
C023 C02L H02M 109.5 . . ?
H02K C02L H02L 109.5 . . ?
H02K C02L H02M 109.5 . . ?
H02L C02L H02M 109.5 . . ?
C02B C02N H02N 109.5 . . ?
C02B C02N H02O 109.5 . . ?
C02B C02N H02P 109.5 . . ?
H02N C02N H02O 109.5 . . ?
H02N C02N H02P 109.5 . . ?
H02O C02N H02P 109.5 . . ?
C027 C02O H8 109.5 . . ?
C027 C02O HF 109.5 . . ?
C027 C02O HG 109.5 . . ?
H8 C02O HF 109.5 . . ?
H8 C02O HG 109.5 . . ?
HF C02O HG 109.5 . . ?
C01V C02P H9 109.5 . . ?
C01V C02P HH 109.5 . . ?
C01V C02P HI 109.5 . . ?
H9 C02P HH 109.5 . . ?
H9 C02P HI 109.5 . . ?
HH C02P HI 109.5 . . ?
C01V C02R H10 109.5 . . ?
C01V C02R HJ 109.5 . . ?
C01V C02R HK 109.5 . . ?
H10 C02R HJ 109.5 . . ?
H10 C02R HK 109.5 . . ?
HJ C02R HK 109.5 . . ?
C025 C02S H02Q 109.5 . . ?
C025 C02S H02R 109.5 . . ?
C025 C02S H02S 109.5 . . ?
H02Q C02S H02R 109.5 . . ?
H02Q C02S H02S 109.5 . . ?
H02R C02S H02S 109.5 . . ?
C02D C02T H02T 109.5 . . ?
C02D C02T H02U 109.5 . . ?
C02D C02T H02V 109.5 . . ?
H02T C02T H02U 109.5 . . ?
H02T C02T H02V 109.5 . . ?
H02U C02T H02V 109.5 . . ?
C025 C02U H02W 109.5 . . ?
C025 C02U H02X 109.5 . . ?
C025 C02U H02Y 109.5 . . ?
H02W C02U H02X 109.5 . . ?
H02W C02U H02Y 109.5 . . ?
H02X C02U H02Y 109.5 . . ?
C02B C02V H02Z 109.5 . . ?
C02B C02V HL 109.5 . . ?
C02B C02V HM 109.5 . . ?
H02Z C02V HL 109.5 . . ?
H02Z C02V HM 109.5 . . ?
HL C02V HM 109.5 . . ?
C02I C02Y H02 119.8 . . ?
C03B C02Y C02I 120.3(10) . . ?
C03B C02Y H02 119.8 . . ?
C02D C02Z H1 109.5 . . ?
C02D C02Z HN 109.5 . . ?
C02D C02Z HO 109.5 . . ?
H1 C02Z HN 109.5 . . ?
H1 C02Z HO 109.5 . . ?
HN C02Z HO 109.5 . . ?
C029 C030 H03H 109.5 . . ?
C029 C030 H03I 109.5 . . ?
C029 C030 H03J 109.5 . . ?
H03H C030 H03I 109.5 . . ?
H03H C030 H03J 109.5 . . ?
H03I C030 H03J 109.5 . . ?
C02G C031 H03K 109.5 . . ?
C02G C031 H03L 109.5 . . ?
C02G C031 H03M 109.5 . . ?
H03K C031 H03L 109.5 . . ?
H03K C031 H03M 109.5 . . ?
H03L C031 H03M 109.5 . . ?
C02G C032 H03N 109.5 . . ?
C02G C032 H03O 109.5 . . ?
C02G C032 H03P 109.5 . . ?
H03N C032 H03O 109.5 . . ?
H03N C032 H03P 109.5 . . ?
H03O C032 H03P 109.5 . . ?
C029 C033 H03Q 109.5 . . ?
C029 C033 H03R 109.5 . . ?
C029 C033 H03S 109.5 . . ?
H03Q C033 H03R 109.5 . . ?
H03Q C033 H03S 109.5 . . ?
H03R C033 H03S 109.5 . . ?
C00W C034 H034 118.6 . . ?
C03B C034 C00W 122.8(11) . . ?
C03B C034 H034 118.6 . . ?
C025 C035 H03A 109.5 . . ?
C025 C035 H03B 109.5 . . ?
C025 C035 H03C 109.5 . . ?
H03A C035 H03B 109.5 . . ?
H03A C035 H03C 109.5 . . ?
H03B C035 H03C 109.5 . . ?
C02B C036 H03D 109.5 . . ?
C02B C036 H03E 109.5 . . ?
C02B C036 H03F 109.5 . . ?
H03D C036 H03E 109.5 . . ?
H03D C036 H03F 109.5 . . ?
H03E C036 H03F 109.5 . . ?
C029 C037 H03T 109.5 . . ?
C029 C037 H03U 109.5 . . ?
C029 C037 H03V 109.5 . . ?
H03T C037 H03U 109.5 . . ?
H03T C037 H03V 109.5 . . ?
H03U C037 H03V 109.5 . . ?
C02G C03A H03W 109.5 . . ?
C02G C03A H03X 109.5 . . ?
C02G C03A H03Y 109.5 . . ?
H03W C03A H03X 109.5 . . ?
H03W C03A H03Y 109.5 . . ?
H03X C03A H03Y 109.5 . . ?
C02Y C03B H03G 121.2 . . ?
C034 C03B C02Y 117.7(11) . . ?
C034 C03B H03G 121.2 . . ?

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
Se01 P003 C00W C01M 140.2(7) . . . . ?
Se01 P003 C00W C034 -40.6(9) . . . . ?
Se01 P003 C01I C00Y -37.4(8) . . . . ?
Se01 P003 C01I C010 144.4(6) . . . . ?
Se01 P003 C01Z C01E -141.2(6) . . . . ?
Se01 P003 C01Z C01Y 44.9(8) . . . . ?
Se02 P004 C00O C00F 137.2(6) . . . . ?
Se02 P004 C00O C00Z -45.4(8) . . . . ?
Se02 P004 C018 C012 -135.5(5) . . . . ?
Se02 P004 C018 C01D 53.3(8) . . . . ?
Se02 P004 C01S C02M -159.8(3) . . . . ?
Se02 P004 C01S C02W 18.7(4) . . . . ?
P003 C00W C01M C02I 177.3(8) . . . . ?
P003 C00W C034 C03B -175.4(10) . . . . ?
P004 C00O C00Z C01K -177.1(7) . . . . ?
P004 C018 C01D C01P 168.5(7) . . . . ?
P004 C01S C02M C038 178.5(5) . . . . ?
P004 C01S C02W C039 -178.5(5) . . . . ?
N007 C00X C01N C020 177.0(8) . . . . ?
N007 C011 C01K C00Z -179.2(7) . . . . ?
N008 C00F C00O P004 -1.5(11) . . . . ?
N008 C00F C00O C00Z -178.9(7) . . . . ?
N008 C00L C00M C00R 176.3(7) . . . . ?
N008 C00L C00M C017 -2.0(9) . . . . ?
N008 C012 C017 C00M -1.1(9) . . . . ?
N008 C012 C017 C01H -176.2(7) . . . . ?
N008 C012 C018 P004 4.7(11) . . . . ?
N008 C012 C018 C01D 176.5(8) . . . . ?
N009 C00K C00P C01L -176.8(7) . . . . ?
N009 C00K C00P B02F 4.9(12) . . . . ?
N009 C00K C014 C00T -1.1(9) . . . . ?
N009 C00K C014 C016 175.6(7) . . . . ?
N009 C010 C01I P003 -6.7(11) . . . . ?
N009 C010 C01I C00Y 175.1(7) . . . . ?
N009 C01E C01Z P003 5.0(12) . . . . ?
N009 C01E C01Z C01Y 179.4(7) . . . . ?
N00A C00D C00H C00G 1.7(9) . . . . ?
N00A C00D C00H C01Q -175.7(7) . . . . ?
N00A C00D C00S C00U 175.9(7) . . . . ?
N00A C00D C00S B02F -0.4(12) . . . . ?
N00A C01A C01R C024 -177.9(9) . . . . ?
N00A C01O C01U C00Y 176.1(8) . . . . ?
C00C C00F C00O P004 176.1(6) . . . . ?
C00C C00F C00O C00Z -1.4(12) . . . . ?
C00C C011 C01K C00Z 6.1(12) . . . . ?
C00D N00A C01A C00G 3.3(9) . . . . ?
C00D N00A C01A C01R -173.4(9) . . . . ?
C00D N00A C01O C00V 4.6(11) . . . . ?
C00D N00A C01O C01U -173.4(7) . . . . ?
C00D C00H C01Q C01T 0.5(13) . . . . ?
C00D C00S C00U C01T -2.5(12) . . . . ?
C00D C00S B02F C00P 178.8(9) . . . . ?
C00D C00S B02F C00V 6.5(11) . . . . ?
C00E C00L C00M C00R -1.7(12) . . . . ?
C00E C00L C00M C017 180.0(7) . . . . ?
C00E C019 C01C C00R -5.3(12) . . . . ?
C00E C019 C01C C01V 177.0(7) . . . . ?
C00F N008 C00L C00E -1.2(13) . . . . ?
C00F N008 C00L C00M -179.2(7) . . . . ?
C00F N008 C012 C017 -179.6(7) . . . . ?
C00F N008 C012 C018 4.3(13) . . . . ?
C00F C00C C011 N007 178.6(7) . . . . ?
C00F C00C C011 C01K -6.7(11) . . . . ?
C00F C00C B01X C00E -3.4(11) . . . . ?
C00F C00C B01X C00I 169.7(7) . . . . ?
C00F C00O C00Z C01K 0.5(13) . . . . ?
C00G C00H C01Q C01T -176.1(9) . . . . ?
C00G C01A C01R C024 5.7(12) . . . . ?
C00G C01G C028 C024 1.2(13) . . . . ?
C00G C01G C028 C02D -177.4(8) . . . . ?
C00H C00D C00S C00U 0.3(12) . . . . ?
C00H C00D C00S B02F -176.0(7) . . . . ?
C00H C00G C01A N00A -2.2(9) . . . . ?
C00H C00G C01A C01R 175.2(7) . . . . ?
C00H C00G C01G C028 -178.4(8) . . . . ?
C00H C01Q C01T C00U -2.5(13) . . . . ?
C00H C01Q C01T C02B 177.9(8) . . . . ?
C00I C013 C01J C01F 3.6(13) . . . . ?
C00I C013 C01J C029 -176.2(8) . . . . ?
C00J C00Q C00X N007 -1.8(9) . . . . ?
C00J C00Q C00X C01N 173.7(7) . . . . ?
C00J C00Q C01B C026 -175.3(9) . . . . ?
C00J C01F C01J C013 -4.2(13) . . . . ?
C00J C01F C01J C029 175.6(8) . . . . ?
C00K N009 C010 C00V 2.1(11) . . . . ?
C00K N009 C010 C01I -179.8(7) . . . . ?
C00K N009 C01E C00T -1.3(9) . . . . ?
C00K N009 C01E C01Z -178.3(8) . . . . ?
C00K C00P C01L C015 1.3(11) . . . . ?
C00K C00P B02F C00S -172.7(8) . . . . ?
C00K C00P B02F C00V -0.7(11) . . . . ?
C00K C014 C016 C015 1.5(12) . . . . ?
C00L N008 C00F C00C -3.1(12) . . . . ?
C00L N008 C00F C00O 174.7(7) . . . . ?
C00L N008 C012 C017 -0.1(9) . . . . ?
C00L N008 C012 C018 -176.2(7) . . . . ?
C00L C00E C019 C01C 3.6(11) . . . . ?
C00L C00E B01X C00C -0.6(11) . . . . ?
C00L C00E B01X C00I -172.2(8) . . . . ?
C00L C00M C00R C01C 0.1(11) . . . . ?
C00L C00M C017 C012 1.9(8) . . . . ?
C00L C00M C017 C01H 175.6(9) . . . . ?
C00M C00R C01C C019 3.2(12) . . . . ?
C00M C00R C01C C01V -179.0(7) . . . . ?
C00M C017 C01H C01P -172.7(8) . . . . ?
C00N N007 C00X C00Q 4.3(8) . . . . ?
C00N N007 C00X C01N -170.3(9) . . . . ?
C00N N007 C011 C00C 13.1(11) . . . . ?
C00N N007 C011 C01K -161.8(7) . . . . ?
C00N C00I C013 C01J -0.9(12) . . . . ?
C00N C00I B01X C00C 10.8(10) . . . . ?
C00N C00I B01X C00E -177.3(8) . . . . ?
C00N C00J C00Q C00X -1.4(9) . . . . ?
C00N C00J C00Q C01B 174.9(9) . . . . ?
C00N C00J C01F C01J 2.0(12) . . . . ?
C00O P004 C018 C012 -9.2(7) . . . . ?
C00O P004 C018 C01D 179.6(7) . . . . ?
C00O P004 C01S C02M 74.8(5) . . . . ?
C00O P004 C01S C02W -106.7(4) . . . . ?
C00O C00Z C01K C011 -2.8(13) . . . . ?
C00P C00K C014 C00T -179.2(7) . . . . ?
C00P C00K C014 C016 -2.5(13) . . . . ?
C00Q C00J C00N N007 4.2(9) . . . . ?
C00Q C00J C00N C00I -177.7(8) . . . . ?
C00Q C00J C01F C01J -179.9(9) . . . . ?
C00Q C00X C01N C020 2.9(12) . . . . ?
C00Q C01B C026 C020 1.9(12) . . . . ?
C00Q C01B C026 C02G -178.2(8) . . . . ?
C00R C00M C017 C012 -175.9(9) . . . . ?
C00R C00M C017 C01H -2.2(16) . . . . ?
C00R C01C C01V C02A -99.4(9) . . . . ?
C00R C01C C01V C02P 20.7(11) . . . . ?
C00R C01C C01V C02R 140.4(8) . . . . ?
C00S C00D C00H C00G 178.0(7) . . . . ?
C00S C00D C00H C01Q 0.6(12) . . . . ?
C00S C00U C01T C01Q 3.6(13) . . . . ?
C00S C00U C01T C02B -176.8(8) . . . . ?
C00T C014 C016 C015 177.2(8) . . . . ?
C00T C01E C01Z P003 -171.5(6) . . . . ?
C00T C01E C01Z C01Y 2.9(12) . . . . ?
C00T C01W C022 C01Y -3.9(12) . . . . ?
C00T C01W C022 C023 176.9(7) . . . . ?
C00U C00S B02F C00P 3.1(15) . . . . ?
C00U C00S B02F C00V -169.2(8) . . . . ?
C00U C01T C02B C02N 1.6(13) . . . . ?
C00U C01T C02B C02V -117.7(10) . . . . ?
C00U C01T C02B C036 120.5(10) . . . . ?
C00V C010 C01I P003 171.3(6) . . . . ?
C00V C010 C01I C00Y -6.9(12) . . . . ?
C00V C01O C01U C00Y -1.9(12) . . . . ?
C00W P003 C01I C00Y 85.0(7) . . . . ?
C00W P003 C01I C010 -93.2(7) . . . . ?
C00W P003 C01Z C01E 94.8(7) . . . . ?
C00W P003 C01Z C01Y -79.1(8) . . . . ?
C00W C01M C02I C02Y 0.4(16) . . . . ?
C00W C034 C03B C02Y -4.0(19) . . . . ?
C00X N007 C00N C00I 176.5(8) . . . . ?
C00X N007 C00N C00J -5.3(9) . . . . ?
C00X N007 C011 C00C -173.9(7) . . . . ?
C00X N007 C011 C01K 11.2(12) . . . . ?
C00X C00Q C01B C026 0.7(12) . . . . ?
C00X C01N C020 C026 -0.1(13) . . . . ?
C010 N009 C00K C00P -6.0(12) . . . . ?
C010 N009 C00K C014 175.9(7) . . . . ?
C010 N009 C01E C00T -175.6(7) . . . . ?
C010 N009 C01E C01Z 7.5(13) . . . . ?
C010 C00V C01O N00A -176.3(7) . . . . ?
C010 C00V C01O C01U 1.8(11) . . . . ?
C010 C00V B02F C00P -2.7(11) . . . . ?
C010 C00V B02F C00S 170.8(7) . . . . ?
C011 N007 C00N C00I -9.1(12) . . . . ?
C011 N007 C00N C00J 169.0(7) . . . . ?
C011 N007 C00X C00Q -169.4(7) . . . . ?
C011 N007 C00X C01N 15.9(14) . . . . ?
C011 C00C C00F N008 -178.0(7) . . . . ?
C011 C00C C00F C00O 4.4(12) . . . . ?
C011 C00C B01X C00E 180.0(7) . . . . ?
C011 C00C B01X C00I -6.9(11) . . . . ?
C012 N008 C00F C00C 176.3(7) . . . . ?
C012 N008 C00F C00O -6.0(12) . . . . ?
C012 N008 C00L C00E 179.4(7) . . . . ?
C012 N008 C00L C00M 1.4(9) . . . . ?
C012 C017 C01H C01P 0.6(11) . . . . ?
C012 C018 C01D C01P -2.8(12) . . . . ?
C013 C00I C00N N007 176.4(7) . . . . ?
C013 C00I C00N C00J -1.4(12) . . . . ?
C013 C00I B01X C00C -169.5(8) . . . . ?
C013 C00I B01X C00E 2.5(14) . . . . ?
C013 C01J C029 C030 -117.6(10) . . . . ?
C013 C01J C029 C033 -1.4(13) . . . . ?
C013 C01J C029 C037 120.8(10) . . . . ?
C014 C00K C00P C01L 1.0(12) . . . . ?
C014 C00K C00P B02F -177.3(8) . . . . ?
C014 C00T C01E N009 0.6(9) . . . . ?
C014 C00T C01E C01Z 177.7(7) . . . . ?
C014 C00T C01W C022 -177.3(8) . . . . ?
C016 C015 C01L C00P -2.1(12) . . . . ?
C016 C015 C025 C02S -75.9(10) . . . . ?
C016 C015 C025 C02U 45.3(10) . . . . ?
C016 C015 C025 C035 164.3(9) . . . . ?
C017 C00M C00R C01C 177.7(8) . . . . ?
C017 C012 C018 P004 -170.9(6) . . . . ?
C017 C012 C018 C01D 0.9(12) . . . . ?
C017 C01H C01P C01D -2.4(12) . . . . ?
C017 C01H C01P C027 173.8(8) . . . . ?
C018 P004 C00O C00F 8.1(8) . . . . ?
C018 P004 C00O C00Z -174.5(7) . . . . ?
C018 P004 C01S C02M -32.1(5) . . . . ?
C018 P004 C01S C02W 146.4(4) . . . . ?
C018 C012 C017 C00M 175.2(7) . . . . ?
C018 C012 C017 C01H 0.2(11) . . . . ?
C018 C01D C01P C01H 3.6(12) . . . . ?
C018 C01D C01P C027 -172.5(8) . . . . ?
C019 C00E C00L N008 -177.9(7) . . . . ?
C019 C00E C00L C00M -0.1(12) . . . . ?
C019 C00E B01X C00C -179.7(8) . . . . ?
C019 C00E B01X C00I 8.7(15) . . . . ?
C019 C01C C01V C02A 78.4(10) . . . . ?
C019 C01C C01V C02P -161.6(8) . . . . ?
C019 C01C C01V C02R -41.9(10) . . . . ?
C01A N00A C00D C00H -3.1(9) . . . . ?
C01A N00A C00D C00S -179.1(8) . . . . ?
C01A N00A C01O C00V 176.2(8) . . . . ?
C01A N00A C01O C01U -1.8(13) . . . . ?
C01A C00G C00H C00D 0.3(9) . . . . ?
C01A C00G C00H C01Q 177.2(9) . . . . ?
C01A C00G C01G C028 1.2(13) . . . . ?
C01A C01R C024 C028 -3.6(14) . . . . ?
C01B C00Q C00X N007 -178.7(7) . . . . ?
C01B C00Q C00X C01N -3.2(12) . . . . ?
C01B C026 C02G C031 -8.4(12) . . . . ?
C01B C026 C02G C032 -129.2(9) . . . . ?
C01B C026 C02G C03A 107.4(10) . . . . ?
C01D C01P C027 C02H 60.0(11) . . . . ?
C01D C01P C027 C02K -58.7(11) . . . . ?
C01D C01P C027 C02O -179.6(8) . . . . ?
C01E N009 C00K C00P 179.6(7) . . . . ?
C01E N009 C00K C014 1.5(9) . . . . ?
C01E N009 C010 C00V 175.4(7) . . . . ?
C01E N009 C010 C01I -6.5(12) . . . . ?
C01E C00T C014 C00K 0.3(9) . . . . ?
C01E C00T C014 C016 -175.8(9) . . . . ?
C01E C00T C01W C022 2.7(11) . . . . ?
C01F C00J C00N N007 -177.3(7) . . . . ?
C01F C00J C00N C00I 0.9(12) . . . . ?
C01F C00J C00Q C00X -179.6(9) . . . . ?
C01F C00J C00Q C01B -3.2(17) . . . . ?
C01F C01J C029 C030 62.5(11) . . . . ?
C01F C01J C029 C033 178.8(9) . . . . ?
C01F C01J C029 C037 -59.1(12) . . . . ?
C01G C00G C00H C00D 180.0(9) . . . . ?
C01G C00G C00H C01Q -3.1(16) . . . . ?
C01G C00G C01A N00A 178.1(7) . . . . ?
C01G C00G C01A C01R -4.5(12) . . . . ?
C01G C028 C02D C02J -13.6(13) . . . . ?
C01G C028 C02D C02T -136.1(9) . . . . ?
C01G C028 C02D C02Z 105.2(10) . . . . ?
C01H C01P C027 C02H -116.0(9) . . . . ?
C01H C01P C027 C02K 125.2(9) . . . . ?
C01H C01P C027 C02O 4.3(12) . . . . ?
C01I P003 C00W C01M 15.8(9) . . . . ?
C01I P003 C00W C034 -165.0(8) . . . . ?
C01I P003 C01Z C01E -13.8(8) . . . . ?
C01I P003 C01Z C01Y 172.3(7) . . . . ?
C01I C00Y C01U C01O -2.7(13) . . . . ?
C01L C00P B02F C00S 9.3(16) . . . . ?
C01L C00P B02F C00V -178.7(8) . . . . ?
C01L C015 C016 C014 0.6(11) . . . . ?
C01L C015 C025 C02S 102.9(10) . . . . ?
C01L C015 C025 C02U -136.0(9) . . . . ?
C01L C015 C025 C035 -16.9(12) . . . . ?
C01M C00W C034 C03B 3.9(17) . . . . ?
C01M C02I C02Y C03B -0.5(17) . . . . ?
C01N C020 C026 C01B -2.3(13) . . . . ?
C01N C020 C026 C02G 177.9(8) . . . . ?
C01O N00A C00D C00H 170.2(7) . . . . ?
C01O N00A C00D C00S -5.8(12) . . . . ?
C01O N00A C01A C00G -169.1(7) . . . . ?
C01O N00A C01A C01R 14.3(15) . . . . ?
C01O C00V C010 N009 -179.4(7) . . . . ?
C01O C00V C010 C01I 2.5(11) . . . . ?
C01O C00V B02F C00P 178.9(8) . . . . ?
C01O C00V B02F C00S -7.6(11) . . . . ?
C01Q C01T C02B C02N -178.8(8) . . . . ?
C01Q C01T C02B C02V 61.8(11) . . . . ?
C01Q C01T C02B C036 -60.0(11) . . . . ?
C01R C024 C028 C01G 0.1(14) . . . . ?
C01R C024 C028 C02D 178.7(9) . . . . ?
C01S P004 C00O C00F -98.3(7) . . . . ?
C01S P004 C00O C00Z 79.1(7) . . . . ?
C01S P004 C018 C012 100.7(6) . . . . ?
C01S P004 C018 C01D -70.5(8) . . . . ?
C01S C02M C038 C02X 0.0 . . . . ?
C02M C01S C02W C039 0.0 . . . . ?
C02M C038 C02X C039 0.0 . . . . ?
C038 C02X C039 C02W 0.0 . . . . ?
C02X C039 C02W C01S 0.0 . . . . ?
C02W C01S C02M C038 0.0 . . . . ?
C01U C00Y C01I P003 -171.4(6) . . . . ?
C01U C00Y C01I C010 6.8(12) . . . . ?
C01W C00T C014 C00K -179.7(8) . . . . ?
C01W C00T C014 C016 4.2(16) . . . . ?
C01W C00T C01E N009 -179.4(7) . . . . ?
C01W C00T C01E C01Z -2.3(13) . . . . ?
C01W C022 C023 C02C 124.9(9) . . . . ?
C01W C022 C023 C02E -114.5(9) . . . . ?
C01W C022 C023 C02L 4.1(11) . . . . ?
B01X C00C C00F N008 5.1(11) . . . . ?
B01X C00C C00F C00O -172.5(7) . . . . ?
B01X C00C C011 N007 -4.6(12) . . . . ?
B01X C00C C011 C01K 170.1(8) . . . . ?
B01X C00E C00L N008 2.9(11) . . . . ?
B01X C00E C00L C00M -179.3(7) . . . . ?
B01X C00E C019 C01C -177.3(8) . . . . ?
B01X C00I C00N N007 -3.8(12) . . . . ?
B01X C00I C00N C00J 178.4(8) . . . . ?
B01X C00I C013 C01J 179.3(8) . . . . ?
C01Y C022 C023 C02C -54.3(11) . . . . ?
C01Y C022 C023 C02E 66.3(10) . . . . ?
C01Y C022 C023 C02L -175.2(8) . . . . ?
C01Z P003 C00W C01M -91.9(8) . . . . ?
C01Z P003 C00W C034 87.4(8) . . . . ?
C01Z P003 C01I C00Y -166.7(7) . . . . ?
C01Z P003 C01I C010 15.1(8) . . . . ?
C01Z C01Y C022 C01W 4.8(13) . . . . ?
C01Z C01Y C022 C023 -176.0(8) . . . . ?
C020 C026 C02G C031 171.4(8) . . . . ?
C020 C026 C02G C032 50.7(11) . . . . ?
C020 C026 C02G C03A -72.7(11) . . . . ?
C022 C01Y C01Z P003 169.8(7) . . . . ?
C022 C01Y C01Z C01E -4.2(12) . . . . ?
C024 C028 C02D C02J 167.8(9) . . . . ?
C024 C028 C02D C02T 45.4(12) . . . . ?
C024 C028 C02D C02Z -73.3(11) . . . . ?
C025 C015 C016 C014 179.4(7) . . . . ?
C025 C015 C01L C00P 179.1(7) . . . . ?
B02F C00P C01L C015 179.3(8) . . . . ?
B02F C00S C00U C01T 173.3(9) . . . . ?
B02F C00V C010 N009 2.1(11) . . . . ?
B02F C00V C010 C01I -176.0(7) . . . . ?
B02F C00V C01O N00A 2.2(11) . . . . ?
B02F C00V C01O C01U -179.8(7) . . . . ?
C02I C02Y C03B C034 2.3(18) . . . . ?
C034 C00W C01M C02I -2.0(15) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 141 electrons were 
found in a volume of 752Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
2[CH2Cl2], 2[CH2Cl2] per Unit Cell 
which account for 168 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 382.0 73.1 '2 CH2Cl2'
2 -0.163 0.306 0.025 39.5 0.0 ?
3 0.163 0.694 0.975 39.5 0.0 ?
4 0.370 0.067 0.148 145.1 33.5 '1 CH2Cl2'
5 0.630 0.933 0.852 145.1 33.1 '1 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.897(4)
2 0.103(4)

