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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2a
_database_code_depnum_ccdc_archive 'CCDC 1589254'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;
_audit_creation_date             2017-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ABK-435
_chemical_formula_moiety         '2(C28 H42 N4 O4 P2 S2), C7 H8'
_chemical_formula_sum            'C63 H92 N8 O8 P4 S4'
_chemical_formula_weight         1341.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.6456(8)
_cell_length_b                   15.5637(9)
_cell_length_c                   17.4714(10)
_cell_angle_alpha                67.920(3)
_cell_angle_beta                 78.389(3)
_cell_angle_gamma                73.028(3)
_cell_volume                     3510.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6036
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1417 before and 0.0721 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1337 before and 0.0701 after correction.
 The Ratio of minimum to maximum transmission is 0.81.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 142568 reflections, Rint = 0.0744
 (94879 with I > 3sig(I), Rint = 0.0629)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23083
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.462
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20538
_reflns_number_total             23083
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         23083
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0970
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+25.8602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2324
_refine_ls_wR_factor_ref         0.2482
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4413(14)
 0.5587(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C19'-C20' = C20'-C21' = C21'-C22' = C20S-C21S = C21S-C22S = C19'-C20S
 1.54 with sigma of 0.001
 C20'-C22' = C20S-C22S
 2.54 with sigma of 0.001
 C5S-C6S = C6S-C7S = C5-C6 = C6-C7
 1.5 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C20' \\sim C20S \\sim C21' \\sim C21S \\sim C22' \\sim C22S: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C5 \\sim C5S \\sim C6 \\sim C6S \\sim C7 \\sim C7S: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C20') \\sim Ueq, Uanis(C21') \\sim Ueq, Uanis(C22') \\sim Ueq,
Uanis(C20S) \\sim Ueq, Uanis(C21S) \\sim Ueq, Uanis(C22S) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C11) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Others
 Sof(H19E)=Sof(H19F)=Sof(C20S)=Sof(H20E)=Sof(H20F)=Sof(C21S)=Sof(H21E)=
 Sof(H21F)=Sof(C22S)=Sof(H22G)=Sof(H22H)=Sof(H22I)=1-FVAR(1)
 Sof(H19C)=Sof(H19D)=Sof(C20')=Sof(H20C)=Sof(H20D)=Sof(C21')=Sof(H21C)=
 Sof(H21D)=Sof(C22')=Sof(H22D)=Sof(H22E)=Sof(H22F)=FVAR(1)
 Sof(H4BC)=Sof(H4BD)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=
 Sof(C7S)=Sof(H7SA)=Sof(H7SB)=Sof(H7SC)=1-FVAR(2)
 Sof(H4AA)=Sof(H4AB)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4AA,H4AB), C4(H4BC,H4BD), C5(H5A,H5B), C5S(H5SA,H5SB), C6(H6A,H6B),
 C6S(H6SA,H6SB), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
  C4'(H4'A,H4'B), C5'(H5'A,H5'B), C6'(H6'A,H6'B), C8'(H8'A,H8'B), C9'(H9'A,
 H9'B), C10'(H10C,H10D), C15'(H15C,H15D), C16'(H16C,H16D), C17'(H17C,H17D),
 C19'(H19C,H19D), C19'(H19E,H19F), C20'(H20C,H20D), C20S(H20E,H20F), C21'(H21C,
 H21D), C21S(H21E,H21F)
6.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
6.c Fitted hexagon refined as free rotating group:
 C29(C30,C31,C32,C33,C34)
6.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7S(H7SA,H7SB,H7SC), C11(H11A,H11B,H11C), C18(H18A,H18B,
 H18C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C7'(H7'A,
 H7'B,H7'C), C11'(H11D,H11E,H11F), C18'(H18D,H18E,H18F), C22'(H22D,H22E,H22F),
 C22S(H22G,H22H,H22I), C26'(H26D,H26E,H26F), C28'(H28D,H28E,H28F), C35(H35A,
 H35B,H35C)
;
_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
S1 S 1.00008(12) -0.18360(13) 0.61847(12) 0.0261(4) Uani 1 1 d . . . . .
S2 S 0.40959(12) 0.12449(13) 0.35398(11) 0.0275(4) Uani 1 1 d . . . . .
P1 P 0.78157(11) 0.12717(12) 0.38840(10) 0.0169(3) Uani 1 1 d . . . . .
P2 P 0.65570(11) 0.09698(12) 0.57458(10) 0.0192(4) Uani 1 1 d . . . . .
O1 O 0.7931(3) 0.3335(3) 0.3132(3) 0.0217(10) Uani 1 1 d . . . . .
O2 O 0.8081(3) 0.3525(3) 0.4314(3) 0.0276(11) Uani 1 1 d . . . . .
O3 O 0.7190(4) 0.2540(4) 0.6260(3) 0.0388(14) Uani 1 1 d . . . . .
O4 O 0.6238(4) 0.3550(4) 0.5265(4) 0.0407(14) Uani 1 1 d . . . . .
N1 N 0.9053(3) -0.0415(4) 0.4918(3) 0.0170(11) Uani 1 1 d . . . . .
N2 N 0.8230(3) -0.0608(4) 0.6146(3) 0.0175(11) Uani 1 1 d . . . . .
N3 N 0.5122(4) 0.1093(4) 0.4749(3) 0.0210(12) Uani 1 1 d . . . . .
N4 N 0.5949(4) 0.1271(4) 0.3535(3) 0.0183(11) Uani 1 1 d . . . . .
C1 C 0.8189(4) 0.0262(5) 0.4806(4) 0.0175(13) Uani 1 1 d . . . . .
C2 C 0.7685(4) 0.0149(5) 0.5562(4) 0.0201(13) Uani 1 1 d . . . . .
C3 C 0.9084(4) -0.0951(5) 0.5745(4) 0.0201(13) Uani 1 1 d . . . . .
C4 C 0.9786(4) -0.0620(5) 0.4254(4) 0.0224(14) Uani 1 1 d . . . . .
H4AA H 1.0409 -0.0964 0.4482 0.027 Uiso 0.714(11) 1 calc R . P A 1
H4AB H 0.9867 -0.0014 0.3812 0.027 Uiso 0.714(11) 1 calc R . P A 1
H4BC H 0.9750 -0.0029 0.3763 0.027 Uiso 0.286(11) 1 calc R . P A 2
H4BD H 1.0428 -0.0798 0.4446 0.027 Uiso 0.286(11) 1 calc R . P A 2
C5 C 0.9472(8) -0.1232(12) 0.3888(8) 0.029(2) Uani 0.714(11) 1 d D U P A 1
H5A H 0.9381 -0.1831 0.4335 0.035 Uiso 0.714(11) 1 calc R . P A 1
H5B H 0.8848 -0.0883 0.3662 0.035 Uiso 0.714(11) 1 calc R . P A 1
C5S C 0.969(2) -0.137(3) 0.400(2) 0.029(3) Uani 0.286(11) 1 d D U P A 2
H5SA H 0.9703 -0.1953 0.4499 0.035 Uiso 0.286(11) 1 calc R . P A 2
H5SB H 1.0258 -0.1512 0.3613 0.035 Uiso 0.286(11) 1 calc R . P A 2
C6 C 1.0196(7) -0.1471(8) 0.3211(6) 0.031(2) Uani 0.714(11) 1 d D U P A 1
H6A H 1.0798 -0.1880 0.3452 0.037 Uiso 0.714(11) 1 calc R . P A 1
H6B H 1.0341 -0.0874 0.2797 0.037 Uiso 0.714(11) 1 calc R . P A 1
C6S C 0.8805(17) -0.1161(17) 0.3597(15) 0.028(3) Uani 0.286(11) 1 d D U P A 2
H6SA H 0.8767 -0.0556 0.3121 0.034 Uiso 0.286(11) 1 calc R . P A 2
H6SB H 0.8236 -0.1066 0.3999 0.034 Uiso 0.286(11) 1 calc R . P A 2
C7 C 0.9853(9) -0.1981(9) 0.2778(8) 0.048(3) Uani 0.714(11) 1 d D U P A 1
H7A H 1.0348 -0.2112 0.2339 0.072 Uiso 0.714(11) 1 calc GR . P A 1
H7B H 0.9261 -0.1577 0.2532 0.072 Uiso 0.714(11) 1 calc GR . P A 1
H7C H 0.9730 -0.2584 0.3181 0.072 Uiso 0.714(11) 1 calc GR . P A 1
C7S C 0.876(2) -0.1933(19) 0.3291(19) 0.043(5) Uani 0.286(11) 1 d D U P A 2
H7SA H 0.9323 -0.2032 0.2890 0.064 Uiso 0.286(11) 1 calc GR . P A 2
H7SB H 0.8175 -0.1742 0.3022 0.064 Uiso 0.286(11) 1 calc GR . P A 2
H7SC H 0.8766 -0.2528 0.3762 0.064 Uiso 0.286(11) 1 calc GR . P A 2
C8 C 0.7966(5) -0.0948(5) 0.7036(4) 0.0225(14) Uani 1 1 d . . . . .
H8A H 0.8360 -0.1601 0.7280 0.027 Uiso 1 1 calc R . . . .
H8B H 0.7284 -0.0979 0.7144 0.027 Uiso 1 1 calc R . . . .
C9 C 0.8106(6) -0.0314(6) 0.7449(5) 0.0391(19) Uani 1 1 d . . . . .
H9A H 0.7780 0.0353 0.7154 0.047 Uiso 1 1 calc R . . . .
H9B H 0.8800 -0.0347 0.7398 0.047 Uiso 1 1 calc R . . . .
C10 C 0.7727(7) -0.0576(7) 0.8351(5) 0.052(2) Uani 1 1 d . . . . .
H10A H 0.7081 -0.0690 0.8412 0.063 Uiso 1 1 calc R . . . .
H10B H 0.8149 -0.1184 0.8663 0.063 Uiso 1 1 calc R . . . .
C11 C 0.7656(12) 0.0153(11) 0.8738(10) 0.106(5) Uani 1 1 d . U . . .
H11A H 0.7111 0.0694 0.8546 0.160 Uiso 1 1 calc GR . . . .
H11B H 0.8249 0.0378 0.8579 0.160 Uiso 1 1 calc GR . . . .
H11C H 0.7561 -0.0133 0.9344 0.160 Uiso 1 1 calc GR . . . .
C12 C 0.6050(4) 0.1060(5) 0.4840(4) 0.0186(13) Uani 1 1 d . . . . .
C13 C 0.6568(4) 0.1175(5) 0.4088(4) 0.0198(14) Uani 1 1 d . . . . .
C14 C 0.5061(4) 0.1202(5) 0.3942(4) 0.0212(14) Uani 1 1 d . . . . .
C15 C 0.4300(4) 0.1111(5) 0.5377(4) 0.0251(15) Uani 1 1 d . . . . .
H15A H 0.4523 0.0747 0.5934 0.030 Uiso 1 1 calc R . . . .
H15B H 0.3850 0.0794 0.5295 0.030 Uiso 1 1 calc R . . . .
C16 C 0.3772(5) 0.2135(6) 0.5337(5) 0.0370(19) Uani 1 1 d . . . . .
H16A H 0.4233 0.2447 0.5410 0.044 Uiso 1 1 calc R . . . .
H16B H 0.3559 0.2492 0.4775 0.044 Uiso 1 1 calc R . . . .
C17 C 0.2923(7) 0.2219(7) 0.5961(7) 0.059(3) Uani 1 1 d . . . . .
H17A H 0.3129 0.1880 0.6526 0.071 Uiso 1 1 calc R . . . .
H17B H 0.2455 0.1910 0.5895 0.071 Uiso 1 1 calc R . . . .
C18 C 0.2432(9) 0.3277(8) 0.5863(7) 0.072(3) Uani 1 1 d . . . . .
H18A H 0.2066 0.3565 0.5379 0.108 Uiso 1 1 calc GR . . . .
H18B H 0.2922 0.3625 0.5785 0.108 Uiso 1 1 calc GR . . . .
H18C H 0.1998 0.3309 0.6363 0.108 Uiso 1 1 calc GR . . . .
C19 C 0.6211(5) 0.1438(5) 0.2646(4) 0.0215(14) Uani 1 1 d . . . . .
H19A H 0.6696 0.1825 0.2439 0.026 Uiso 1 1 calc R . . . .
H19B H 0.5637 0.1808 0.2347 0.026 Uiso 1 1 calc R . . . .
C20 C 0.6611(6) 0.0521(5) 0.2457(5) 0.0345(18) Uani 1 1 d . . . . .
H20A H 0.6112 0.0152 0.2634 0.041 Uiso 1 1 calc R . . . .
H20B H 0.7161 0.0134 0.2783 0.041 Uiso 1 1 calc R . . . .
C21 C 0.6938(6) 0.0689(6) 0.1544(5) 0.041(2) Uani 1 1 d . . . . .
H21A H 0.6387 0.1078 0.1219 0.049 Uiso 1 1 calc R . . . .
H21B H 0.7436 0.1059 0.1368 0.049 Uiso 1 1 calc R . . . .
C22 C 0.7337(9) -0.0214(8) 0.1343(7) 0.069(3) Uani 1 1 d . . . . .
H22A H 0.7551 -0.0057 0.0749 0.104 Uiso 1 1 calc GR . . . .
H22B H 0.6837 -0.0569 0.1486 0.104 Uiso 1 1 calc GR . . . .
H22C H 0.7881 -0.0606 0.1664 0.104 Uiso 1 1 calc GR . . . .
C23 C 0.7559(4) 0.2177(5) 0.4416(4) 0.0186(13) Uani 1 1 d . . . . .
C24 C 0.7060(4) 0.2061(5) 0.5158(4) 0.0193(13) Uani 1 1 d . . . . .
C25 C 0.7883(4) 0.3064(4) 0.3882(4) 0.0185(13) Uani 1 1 d . . . . .
C26 C 0.8353(7) 0.4408(6) 0.3815(5) 0.041(2) Uani 1 1 d . . . . .
H26A H 0.8912 0.4282 0.3422 0.061 Uiso 1 1 calc GR . . . .
H26B H 0.8516 0.4683 0.4176 0.061 Uiso 1 1 calc GR . . . .
H26C H 0.7817 0.4858 0.3508 0.061 Uiso 1 1 calc GR . . . .
C27 C 0.6858(5) 0.2732(5) 0.5623(4) 0.0263(15) Uani 1 1 d . . . . .
C28 C 0.6099(8) 0.4305(8) 0.5607(8) 0.075(4) Uani 1 1 d . . . . .
H28A H 0.5784 0.4915 0.5219 0.113 Uiso 1 1 calc GR . . . .
H28B H 0.6723 0.4347 0.5694 0.113 Uiso 1 1 calc GR . . . .
H28C H 0.5697 0.4162 0.6139 0.113 Uiso 1 1 calc GR . . . .
S1' S 1.10824(11) 0.34899(13) 0.12857(11) 0.0254(4) Uani 1 1 d . . . . .
S2' S 0.55144(15) 0.59129(17) -0.16279(12) 0.0392(5) Uani 1 1 d . . . . .
P1' P 0.75635(12) 0.61722(12) 0.06372(11) 0.0203(4) Uani 1 1 d . . . . .
P2' P 0.71186(12) 0.40044(12) 0.13937(11) 0.0198(4) Uani 1 1 d . . . . .
O1' O 0.6900(4) 0.6698(4) 0.2403(4) 0.0471(15) Uani 1 1 d . . . . .
O2' O 0.5470(4) 0.6917(4) 0.1994(4) 0.0427(14) Uani 1 1 d . . . . .
O3' O 0.5818(4) 0.5047(4) 0.3248(3) 0.0393(13) Uani 1 1 d . . . . .
O4' O 0.5741(3) 0.3814(3) 0.2908(3) 0.0229(10) Uani 1 1 d . . . . .
N1' N 0.9485(4) 0.4955(4) 0.0953(3) 0.0181(11) Uani 1 1 d . . . . .
N2' N 0.9183(4) 0.3532(4) 0.1415(3) 0.0171(11) Uani 1 1 d . . . . .
N3' N 0.6539(4) 0.6234(4) -0.0654(3) 0.0252(13) Uani 1 1 d . . . . .
N4' N 0.6315(4) 0.4790(5) -0.0189(4) 0.0277(13) Uani 1 1 d . . . . .
C1' C 0.8500(4) 0.5079(4) 0.0943(4) 0.0174(13) Uani 1 1 d . . . . .
C2' C 0.8324(4) 0.4200(5) 0.1231(4) 0.0178(13) Uani 1 1 d . . . . .
C3' C 0.9904(4) 0.3994(5) 0.1231(4) 0.0176(13) Uani 1 1 d . . . . .
C4' C 0.9311(5) 0.2505(5) 0.1730(4) 0.0206(13) Uani 1 1 d . . . . .
H4'A H 0.8739 0.2344 0.2112 0.025 Uiso 1 1 calc R . . . .
H4'B H 0.9874 0.2209 0.2053 0.025 Uiso 1 1 calc R . . . .
C5' C 0.9457(5) 0.2087(5) 0.1044(4) 0.0253(15) Uani 1 1 d . . . . .
H5'A H 0.8916 0.2410 0.0697 0.030 Uiso 1 1 calc R . . . .
H5'B H 1.0055 0.2202 0.0686 0.030 Uiso 1 1 calc R . . . .
C6' C 0.9516(6) 0.1023(5) 0.1399(5) 0.0345(17) Uani 1 1 d . . . . .
H6'A H 0.8915 0.0912 0.1754 0.041 Uiso 1 1 calc R . . . .
H6'B H 1.0051 0.0705 0.1753 0.041 Uiso 1 1 calc R . . . .
C7' C 0.9673(8) 0.0570(7) 0.0732(6) 0.055(3) Uani 1 1 d . . . . .
H7'A H 1.0265 0.0681 0.0374 0.083 Uiso 1 1 calc GR . . . .
H7'B H 0.9129 0.0856 0.0398 0.083 Uiso 1 1 calc GR . . . .
H7'C H 0.9727 -0.0118 0.0996 0.083 Uiso 1 1 calc GR . . . .
C8' C 1.0014(5) 0.5695(5) 0.0730(4) 0.0221(14) Uani 1 1 d . . . . .
H8'A H 0.9644 0.6301 0.0364 0.027 Uiso 1 1 calc R . . . .
H8'B H 1.0636 0.5509 0.0415 0.027 Uiso 1 1 calc R . . . .
C9' C 1.0198(5) 0.5853(6) 0.1484(4) 0.0295(16) Uani 1 1 d . . . . .
H9'A H 1.0668 0.6254 0.1309 0.035 Uiso 1 1 calc R . . . .
H9'B H 1.0492 0.5228 0.1882 0.035 Uiso 1 1 calc R . . . .
C10' C 0.9303(6) 0.6328(6) 0.1930(5) 0.0338(17) Uani 1 1 d . . . . .
H10C H 0.9458 0.6289 0.2470 0.041 Uiso 1 1 calc R . . . .
H10D H 0.8799 0.5974 0.2044 0.041 Uiso 1 1 calc R . . . .
C11' C 0.8909(7) 0.7380(6) 0.1422(6) 0.045(2) Uani 1 1 d . . . . .
H11D H 0.8705 0.7419 0.0906 0.067 Uiso 1 1 calc GR . . . .
H11E H 0.9412 0.7728 0.1289 0.067 Uiso 1 1 calc GR . . . .
H11F H 0.8359 0.7662 0.1746 0.067 Uiso 1 1 calc GR . . . .
C12' C 0.6965(4) 0.5751(5) 0.0074(4) 0.0204(13) Uani 1 1 d . . . . .
C13' C 0.6815(4) 0.4860(5) 0.0373(4) 0.0220(14) Uani 1 1 d . . . . .
C14' C 0.6125(5) 0.5643(6) -0.0823(4) 0.0293(16) Uani 1 1 d . . . . .
C15' C 0.6487(5) 0.7227(5) -0.1183(5) 0.0288(16) Uani 1 1 d . . . . .
H15C H 0.6496 0.7284 -0.1768 0.035 Uiso 1 1 calc R . . . .
H15D H 0.7061 0.7414 -0.1140 0.035 Uiso 1 1 calc R . . . .
C16' C 0.5587(5) 0.7908(6) -0.0947(5) 0.0341(17) Uani 1 1 d . . . . .
H16C H 0.5531 0.8545 -0.1383 0.041 Uiso 1 1 calc R . . . .
H16D H 0.5020 0.7678 -0.0937 0.041 Uiso 1 1 calc R . . . .
C17' C 0.5564(7) 0.8012(7) -0.0126(6) 0.054(2) Uani 1 1 d . . . . .
H17C H 0.6187 0.8121 -0.0094 0.064 Uiso 1 1 calc R . . . .
H17D H 0.5492 0.7406 0.0321 0.064 Uiso 1 1 calc R . . . .
C18' C 0.4771(10) 0.8813(10) 0.0029(8) 0.096(5) Uani 1 1 d . . . . .
H18D H 0.4783 0.9401 -0.0447 0.143 Uiso 1 1 calc GR . . . .
H18E H 0.4861 0.8907 0.0530 0.143 Uiso 1 1 calc GR . . . .
H18F H 0.4152 0.8654 0.0104 0.143 Uiso 1 1 calc GR . . . .
C19' C 0.6107(6) 0.3920(6) -0.0172(5) 0.0399(19) Uani 1 1 d D . . . .
H19C H 0.5659 0.4097 -0.0591 0.048 Uiso 0.499(12) 1 calc R . P B 1
H19D H 0.5775 0.3633 0.0380 0.048 Uiso 0.499(12) 1 calc R . P B 1
H19E H 0.5560 0.4072 -0.0491 0.048 Uiso 0.501(12) 1 calc R . P B 2
H19F H 0.5958 0.3511 0.0405 0.048 Uiso 0.501(12) 1 calc R . P B 2
C20' C 0.6989(13) 0.3160(13) -0.0340(11) 0.093(3) Uani 0.499(12) 1 d D U P B 1
H20C H 0.7504 0.3125 -0.0031 0.112 Uiso 0.499(12) 1 calc R . P B 1
H20D H 0.6815 0.2536 -0.0095 0.112 Uiso 0.499(12) 1 calc R . P B 1
C20S C 0.7042(8) 0.3429(14) -0.0580(11) 0.093(3) Uani 0.501(12) 1 d D U P B 2
H20E H 0.7307 0.3911 -0.1059 0.112 Uiso 0.501(12) 1 calc R . P B 2
H20F H 0.7524 0.3098 -0.0176 0.112 Uiso 0.501(12) 1 calc R . P B 2
C21' C 0.7417(19) 0.3276(11) -0.1244(10) 0.093(3) Uani 0.499(12) 1 d D U P B 1
H21C H 0.7800 0.3763 -0.1441 0.112 Uiso 0.499(12) 1 calc R . P B 1
H21D H 0.6891 0.3501 -0.1602 0.112 Uiso 0.499(12) 1 calc R . P B 1
C21S C 0.681(2) 0.2705(11) -0.0875(10) 0.094(3) Uani 0.501(12) 1 d D U P B 2
H21E H 0.6258 0.2473 -0.0517 0.112 Uiso 0.501(12) 1 calc R . P B 2
H21F H 0.7371 0.2150 -0.0822 0.112 Uiso 0.501(12) 1 calc R . P B 2
C22' C 0.8061(18) 0.2325(14) -0.1314(12) 0.096(3) Uani 0.499(12) 1 d D U P B 1
H22D H 0.8429 0.2442 -0.1863 0.144 Uiso 0.499(12) 1 calc GR . P B 1
H22E H 0.7661 0.1887 -0.1240 0.144 Uiso 0.499(12) 1 calc GR . P B 1
H22F H 0.8505 0.2039 -0.0884 0.144 Uiso 0.499(12) 1 calc GR . P B 1
C22S C 0.6583(19) 0.3160(17) -0.1785(10) 0.093(3) Uani 0.501(12) 1 d D U P B 2
H22G H 0.7172 0.3046 -0.2152 0.140 Uiso 0.501(12) 1 calc GR . P B 2
H22H H 0.6320 0.3849 -0.1915 0.140 Uiso 0.501(12) 1 calc GR . P B 2
H22I H 0.6112 0.2874 -0.1866 0.140 Uiso 0.501(12) 1 calc GR . P B 2
C23' C 0.6754(5) 0.5768(5) 0.1639(4) 0.0239(14) Uani 1 1 d . . . . .
C24' C 0.6588(5) 0.4898(5) 0.1948(4) 0.0219(14) Uani 1 1 d . . . . .
C25' C 0.6392(5) 0.6495(5) 0.2072(5) 0.0297(16) Uani 1 1 d . . . . .
C26' C 0.5058(7) 0.7586(7) 0.2445(7) 0.062(3) Uani 1 1 d . . . . .
H26D H 0.5317 0.8154 0.2177 0.094 Uiso 1 1 calc GR . . . .
H26E H 0.5220 0.7281 0.3020 0.094 Uiso 1 1 calc GR . . . .
H26F H 0.4358 0.7771 0.2443 0.094 Uiso 1 1 calc GR . . . .
C27' C 0.6005(5) 0.4605(5) 0.2766(4) 0.0276(15) Uani 1 1 d . . . . .
C28' C 0.5058(5) 0.3564(5) 0.3632(4) 0.0254(15) Uani 1 1 d . . . . .
H28D H 0.4802 0.3052 0.3624 0.038 Uiso 1 1 calc GR . . . .
H28E H 0.4531 0.4124 0.3627 0.038 Uiso 1 1 calc GR . . . .
H28F H 0.5379 0.3345 0.4136 0.038 Uiso 1 1 calc GR . . . .
C29 C 0.8306(8) 0.5862(6) 0.6467(6) 0.090(3) Uani 1 1 d . U . . .
C30 C 0.9124(7) 0.5495(8) 0.6020(6) 0.114(3) Uani 1 1 d G U . . .
H30 H 0.9603 0.5847 0.5771 0.137 Uiso 1 1 calc R . . . .
C31 C 0.9241(7) 0.4615(9) 0.5936(7) 0.135(4) Uani 1 1 d G U . . .
H31 H 0.9800 0.4365 0.5629 0.162 Uiso 1 1 calc R . . . .
C32 C 0.8541(10) 0.4101(6) 0.6300(7) 0.129(4) Uani 1 1 d G U . . .
H32 H 0.8621 0.3499 0.6242 0.154 Uiso 1 1 calc R . . . .
C33 C 0.7722(8) 0.4467(8) 0.6747(7) 0.127(4) Uani 1 1 d G U . . .
H33 H 0.7244 0.4116 0.6996 0.152 Uiso 1 1 calc R . . . .
C34 C 0.7605(6) 0.5348(8) 0.6831(6) 0.100(3) Uani 1 1 d G U . . .
H34 H 0.7046 0.5598 0.7138 0.119 Uiso 1 1 calc R . . . .
C35 C 0.8157(12) 0.6739(11) 0.6561(10) 0.109(4) Uani 1 1 d . U . . .
H35A H 0.8663 0.6721 0.6861 0.164 Uiso 1 1 calc GR . . . .
H35B H 0.7531 0.6880 0.6875 0.164 Uiso 1 1 calc GR . . . .
H35C H 0.8171 0.7235 0.6012 0.164 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C3 1.682(6) . ?
S2 C14 1.675(6) . ?
P1 C1 1.820(6) . ?
P1 C13 1.830(6) . ?
P1 C23 1.878(7) . ?
P2 C2 1.824(6) . ?
P2 C12 1.821(6) . ?
P2 C24 1.896(7) . ?
O1 C25 1.209(8) . ?
O2 C25 1.336(8) . ?
O2 C26 1.445(9) . ?
O3 C27 1.204(8) . ?
O4 C27 1.338(9) . ?
O4 C28 1.457(10) . ?
N1 C1 1.384(8) . ?
N1 C3 1.373(8) . ?
N1 C4 1.475(8) . ?
N2 C2 1.393(8) . ?
N2 C3 1.370(8) . ?
N2 C8 1.452(8) . ?
N3 C12 1.385(8) . ?
N3 C14 1.373(9) . ?
N3 C15 1.458(8) . ?
N4 C13 1.393(8) . ?
N4 C14 1.364(8) . ?
N4 C19 1.463(8) . ?
C1 C2 1.353(9) . ?
C4 H4AA 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 H4BC 0.9900 . ?
C4 H4BD 0.9900 . ?
C4 C5 1.536(17) . ?
C4 C5S 1.44(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.502(11) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.499(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.515(10) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S C7S 1.507(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.499(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.502(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.496(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.356(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.537(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.490(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.550(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.509(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.516(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.499(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.329(9) . ?
C23 C25 1.496(9) . ?
C24 C27 1.483(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
S1' C3' 1.680(6) . ?
S2' C14' 1.672(7) . ?
P1' C1' 1.820(6) . ?
P1' C12' 1.826(7) . ?
P1' C23' 1.907(7) . ?
P2' C2' 1.827(6) . ?
P2' C13' 1.828(7) . ?
P2' C24' 1.885(7) . ?
O1' C25' 1.200(9) . ?
O2' C25' 1.327(9) . ?
O2' C26' 1.458(10) . ?
O3' C27' 1.221(9) . ?
O4' C27' 1.316(9) . ?
O4' C28' 1.450(8) . ?
N1' C1' 1.401(8) . ?
N1' C3' 1.375(8) . ?
N1' C8' 1.464(8) . ?
N2' C2' 1.384(7) . ?
N2' C3' 1.365(8) . ?
N2' C4' 1.450(8) . ?
N3' C12' 1.379(8) . ?
N3' C14' 1.380(9) . ?
N3' C15' 1.461(9) . ?
N4' C13' 1.388(8) . ?
N4' C14' 1.368(9) . ?
N4' C19' 1.460(9) . ?
C1' C2' 1.351(9) . ?
C4' H4'A 0.9900 . ?
C4' H4'B 0.9900 . ?
C4' C5' 1.519(9) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C5' C6' 1.517(10) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C6' C7' 1.523(11) . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C8' C9' 1.514(9) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C9' C10' 1.526(10) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C10' C11' 1.538(11) . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' C13' 1.353(9) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C15' C16' 1.526(10) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C16' C17' 1.497(12) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C17' C18' 1.503(14) . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C19' H19E 0.9900 . ?
C19' H19F 0.9900 . ?
C19' C20' 1.5399(13) . ?
C19' C20S 1.5402(13) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C20' C21' 1.5399(13) . ?
C20S H20E 0.9900 . ?
C20S H20F 0.9900 . ?
C20S C21S 1.5400(13) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C21' C22' 1.5403(13) . ?
C21S H21E 0.9900 . ?
C21S H21F 0.9900 . ?
C21S C22S 1.5402(13) . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C22S H22G 0.9800 . ?
C22S H22H 0.9800 . ?
C22S H22I 0.9800 . ?
C23' C24' 1.332(10) . ?
C23' C25' 1.505(10) . ?
C24' C27' 1.492(9) . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C29 C35 1.384(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
C1 P1 C13 94.0(3) . . ?
C1 P1 C23 94.0(3) . . ?
C13 P1 C23 92.7(3) . . ?
C2 P2 C24 93.0(3) . . ?
C12 P2 C2 95.0(3) . . ?
C12 P2 C24 92.7(3) . . ?
C25 O2 C26 114.7(6) . . ?
C27 O4 C28 115.7(6) . . ?
C1 N1 C4 126.1(5) . . ?
C3 N1 C1 109.5(5) . . ?
C3 N1 C4 124.1(5) . . ?
C2 N2 C8 126.0(5) . . ?
C3 N2 C2 108.6(5) . . ?
C3 N2 C8 125.3(5) . . ?
C12 N3 C15 126.1(6) . . ?
C14 N3 C12 109.6(5) . . ?
C14 N3 C15 124.0(5) . . ?
C13 N4 C19 124.9(5) . . ?
C14 N4 C13 110.0(5) . . ?
C14 N4 C19 125.1(5) . . ?
N1 C1 P1 129.2(5) . . ?
C2 C1 P1 122.7(5) . . ?
C2 C1 N1 107.3(5) . . ?
N2 C2 P2 128.2(5) . . ?
C1 C2 P2 123.3(5) . . ?
C1 C2 N2 108.1(5) . . ?
N1 C3 S1 126.8(5) . . ?
N2 C3 S1 126.7(5) . . ?
N2 C3 N1 106.5(5) . . ?
N1 C4 H4AA 109.8 . . ?
N1 C4 H4AB 109.8 . . ?
N1 C4 H4BC 108.6 . . ?
N1 C4 H4BD 108.6 . . ?
N1 C4 C5 109.6(6) . . ?
H4AA C4 H4AB 108.2 . . ?
H4BC C4 H4BD 107.6 . . ?
C5 C4 H4AA 109.8 . . ?
C5 C4 H4AB 109.8 . . ?
C5S C4 N1 114.5(16) . . ?
C5S C4 H4BC 108.6 . . ?
C5S C4 H4BD 108.6 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 111.9(10) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5S H5SA 108.4 . . ?
C4 C5S H5SB 108.4 . . ?
C4 C5S C6S 116(3) . . ?
H5SA C5S H5SB 107.5 . . ?
C6S C5S H5SA 108.4 . . ?
C6S C5S H5SB 108.4 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C5 C6 C7 112.9(10) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5S C6S H6SA 108.7 . . ?
C5S C6S H6SB 108.7 . . ?
C5S C6S C7S 114(3) . . ?
H6SA C6S H6SB 107.6 . . ?
C7S C6S H6SA 108.7 . . ?
C7S C6S H6SB 108.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6S C7S H7SA 109.5 . . ?
C6S C7S H7SB 109.5 . . ?
C6S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
N2 C8 C9 112.1(6) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C8 C9 C10 113.4(7) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 C9 115.0(10) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 P2 130.0(5) . . ?
C13 C12 P2 122.2(5) . . ?
C13 C12 N3 107.7(5) . . ?
N4 C13 P1 129.3(5) . . ?
C12 C13 P1 123.6(5) . . ?
C12 C13 N4 106.9(5) . . ?
N3 C14 S2 127.1(5) . . ?
N4 C14 S2 127.1(5) . . ?
N4 C14 N3 105.8(5) . . ?
N3 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
N3 C15 C16 111.9(6) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 C15 115.4(7) . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C18 111.6(8) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 H19A 109.1 . . ?
N4 C19 H19B 109.1 . . ?
N4 C19 C20 112.5(6) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C19 C20 C21 112.7(6) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.5(8) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P1 122.2(5) . . ?
C24 C23 C25 124.6(6) . . ?
C25 C23 P1 112.9(4) . . ?
C23 C24 P2 122.1(5) . . ?
C23 C24 C27 124.9(6) . . ?
C27 C24 P2 113.0(5) . . ?
O1 C25 O2 124.5(6) . . ?
O1 C25 C23 121.9(6) . . ?
O2 C25 C23 113.5(5) . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 O4 124.9(7) . . ?
O3 C27 C24 123.4(7) . . ?
O4 C27 C24 111.7(6) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1' P1' C12' 95.3(3) . . ?
C1' P1' C23' 92.9(3) . . ?
C12' P1' C23' 92.5(3) . . ?
C2' P2' C13' 93.1(3) . . ?
C2' P2' C24' 93.8(3) . . ?
C13' P2' C24' 94.4(3) . . ?
C25' O2' C26' 114.8(7) . . ?
C27' O4' C28' 115.3(5) . . ?
C1' N1' C8' 127.8(5) . . ?
C3' N1' C1' 108.6(5) . . ?
C3' N1' C8' 123.5(5) . . ?
C2' N2' C4' 125.8(5) . . ?
C3' N2' C2' 109.2(5) . . ?
C3' N2' C4' 125.0(5) . . ?
C12' N3' C14' 109.8(6) . . ?
C12' N3' C15' 127.4(6) . . ?
C14' N3' C15' 122.8(6) . . ?
C13' N4' C19' 126.1(6) . . ?
C14' N4' C13' 109.9(6) . . ?
C14' N4' C19' 123.7(6) . . ?
N1' C1' P1' 129.8(5) . . ?
C2' C1' P1' 123.0(5) . . ?
C2' C1' N1' 107.2(5) . . ?
N2' C2' P2' 128.7(5) . . ?
C1' C2' P2' 123.0(5) . . ?
C1' C2' N2' 108.2(5) . . ?
N1' C3' S1' 126.3(5) . . ?
N2' C3' S1' 126.9(5) . . ?
N2' C3' N1' 106.7(5) . . ?
N2' C4' H4'A 109.1 . . ?
N2' C4' H4'B 109.1 . . ?
N2' C4' C5' 112.6(5) . . ?
H4'A C4' H4'B 107.8 . . ?
C5' C4' H4'A 109.1 . . ?
C5' C4' H4'B 109.1 . . ?
C4' C5' H5'A 109.4 . . ?
C4' C5' H5'B 109.4 . . ?
H5'A C5' H5'B 108.0 . . ?
C6' C5' C4' 111.2(6) . . ?
C6' C5' H5'A 109.4 . . ?
C6' C5' H5'B 109.4 . . ?
C5' C6' H6'A 109.0 . . ?
C5' C6' H6'B 109.0 . . ?
C5' C6' C7' 113.1(7) . . ?
H6'A C6' H6'B 107.8 . . ?
C7' C6' H6'A 109.0 . . ?
C7' C6' H6'B 109.0 . . ?
C6' C7' H7'A 109.5 . . ?
C6' C7' H7'B 109.5 . . ?
C6' C7' H7'C 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
N1' C8' H8'A 109.1 . . ?
N1' C8' H8'B 109.1 . . ?
N1' C8' C9' 112.4(6) . . ?
H8'A C8' H8'B 107.9 . . ?
C9' C8' H8'A 109.1 . . ?
C9' C8' H8'B 109.1 . . ?
C8' C9' H9'A 108.7 . . ?
C8' C9' H9'B 108.7 . . ?
C8' C9' C10' 114.3(6) . . ?
H9'A C9' H9'B 107.6 . . ?
C10' C9' H9'A 108.7 . . ?
C10' C9' H9'B 108.7 . . ?
C9' C10' H10C 109.1 . . ?
C9' C10' H10D 109.1 . . ?
C9' C10' C11' 112.6(7) . . ?
H10C C10' H10D 107.8 . . ?
C11' C10' H10C 109.1 . . ?
C11' C10' H10D 109.1 . . ?
C10' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
N3' C12' P1' 129.9(5) . . ?
C13' C12' P1' 122.3(5) . . ?
C13' C12' N3' 107.6(6) . . ?
N4' C13' P2' 128.9(5) . . ?
C12' C13' P2' 123.4(5) . . ?
C12' C13' N4' 107.3(6) . . ?
N3' C14' S2' 127.4(6) . . ?
N4' C14' S2' 127.3(6) . . ?
N4' C14' N3' 105.3(6) . . ?
N3' C15' H15C 109.1 . . ?
N3' C15' H15D 109.1 . . ?
N3' C15' C16' 112.3(6) . . ?
H15C C15' H15D 107.9 . . ?
C16' C15' H15C 109.1 . . ?
C16' C15' H15D 109.1 . . ?
C15' C16' H16C 108.6 . . ?
C15' C16' H16D 108.6 . . ?
H16C C16' H16D 107.6 . . ?
C17' C16' C15' 114.5(6) . . ?
C17' C16' H16C 108.6 . . ?
C17' C16' H16D 108.6 . . ?
C16' C17' H17C 108.8 . . ?
C16' C17' H17D 108.8 . . ?
C16' C17' C18' 113.9(8) . . ?
H17C C17' H17D 107.7 . . ?
C18' C17' H17C 108.8 . . ?
C18' C17' H17D 108.8 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
N4' C19' H19C 108.5 . . ?
N4' C19' H19D 108.5 . . ?
N4' C19' H19E 111.0 . . ?
N4' C19' H19F 111.0 . . ?
N4' C19' C20' 115.2(12) . . ?
N4' C19' C20S 103.6(9) . . ?
H19C C19' H19D 107.5 . . ?
H19E C19' H19F 109.0 . . ?
C20' C19' H19C 108.5 . . ?
C20' C19' H19D 108.5 . . ?
C20S C19' H19E 111.0 . . ?
C20S C19' H19F 111.0 . . ?
C19' C20' H20C 107.6 . . ?
C19' C20' H20D 107.6 . . ?
H20C C20' H20D 107.0 . . ?
C21' C20' C19' 118.9(13) . . ?
C21' C20' H20C 107.6 . . ?
C21' C20' H20D 107.6 . . ?
C19' C20S H20E 110.0 . . ?
C19' C20S H20F 110.0 . . ?
H20E C20S H20F 108.4 . . ?
C21S C20S C19' 108.5(14) . . ?
C21S C20S H20E 110.0 . . ?
C21S C20S H20F 110.0 . . ?
C20' C21' H21C 109.4 . . ?
C20' C21' H21D 109.4 . . ?
C20' C21' C22' 111.06(14) . . ?
H21C C21' H21D 108.0 . . ?
C22' C21' H21C 109.4 . . ?
C22' C21' H21D 109.4 . . ?
C20S C21S H21E 109.4 . . ?
C20S C21S H21F 109.4 . . ?
C20S C21S C22S 111.07(14) . . ?
H21E C21S H21F 108.0 . . ?
C22S C21S H21E 109.4 . . ?
C22S C21S H21F 109.4 . . ?
C21' C22' H22D 109.5 . . ?
C21' C22' H22E 109.5 . . ?
C21' C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C21S C22S H22G 109.5 . . ?
C21S C22S H22H 109.5 . . ?
C21S C22S H22I 109.5 . . ?
H22G C22S H22H 109.5 . . ?
H22G C22S H22I 109.5 . . ?
H22H C22S H22I 109.5 . . ?
C24' C23' P1' 122.5(5) . . ?
C24' C23' C25' 123.8(6) . . ?
C25' C23' P1' 113.5(5) . . ?
C23' C24' P2' 121.3(5) . . ?
C23' C24' C27' 119.7(6) . . ?
C27' C24' P2' 118.9(5) . . ?
O1' C25' O2' 124.7(7) . . ?
O1' C25' C23' 123.1(6) . . ?
O2' C25' C23' 112.0(7) . . ?
O2' C26' H26D 109.5 . . ?
O2' C26' H26E 109.5 . . ?
O2' C26' H26F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
O3' C27' O4' 124.7(7) . . ?
O3' C27' C24' 123.0(7) . . ?
O4' C27' C24' 112.3(6) . . ?
O4' C28' H28D 109.5 . . ?
O4' C28' H28E 109.5 . . ?
O4' C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C30 C29 C34 120.0 . . ?
C35 C29 C30 121.9(11) . . ?
C35 C29 C34 118.1(11) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4413(14)
2 0.5587(14)
####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1589256'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;
_audit_creation_date             2017-04-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ABK-465
_chemical_formula_moiety         'C34 H46 N4 P2 S4'
_chemical_formula_sum            'C34 H46 N4 P2 S4'
_chemical_formula_weight         700.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.465(3)
_cell_length_b                   13.1095(18)
_cell_length_c                   15.633(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.230(5)
_cell_angle_gamma                90
_cell_volume                     3683.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7641
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4664
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1032 before and 0.0734 after correction. The Ratio of minimum to maximum transmission is 0.6253. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            50325
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.133
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7330
_reflns_number_total             8895
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         8895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+2.5985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0975
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C3'(H3'A,H3'B), C4'(H4'A,H4'B), C5'(H5'A,H5'B), C8'(H8'A,H8'B), C9'(H9'A,H9'B),
  C10'(H10D,H10E)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C13'(H13'), C14'(H14'),
 C15'(H15'), C16'(H16'), C17'(H17')
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C6'(H6'A,H6'B,H6'C), C11'(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37667(3) 0.74732(4) 0.68349(4) 0.02173(13) Uani 1 1 d . . . . .
S2 S 0.56217(3) 0.69865(4) 0.41702(3) 0.01606(12) Uani 1 1 d . . . . .
P P 0.47408(3) 0.58761(4) 0.40227(3) 0.01195(11) Uani 1 1 d . . . . .
N1 N 0.41650(10) 0.67519(12) 0.53587(10) 0.0126(3) Uani 1 1 d . . . . .
N2 N 0.44690(9) 0.57390(12) 0.64845(10) 0.0125(3) Uani 1 1 d . . . . .
C1 C 0.45431(11) 0.59345(14) 0.50992(12) 0.0114(4) Uani 1 1 d . . . . .
C2 C 0.41299(12) 0.66472(15) 0.62206(13) 0.0140(4) Uani 1 1 d . . . . .
C3 C 0.38307(12) 0.76050(15) 0.47972(13) 0.0155(4) Uani 1 1 d . . . . .
H3A H 0.4173 0.7817 0.4427 0.019 Uiso 1 1 calc R . . . .
H3B H 0.3769 0.8191 0.5173 0.019 Uiso 1 1 calc R . . . .
C4 C 0.30786(12) 0.73372(16) 0.42056(14) 0.0203(5) Uani 1 1 d . . . . .
H4A H 0.3145 0.6788 0.3796 0.024 Uiso 1 1 calc R . . . .
H4B H 0.2746 0.7077 0.4571 0.024 Uiso 1 1 calc R . . . .
C5 C 0.27170(13) 0.82517(18) 0.36813(15) 0.0244(5) Uani 1 1 d . . . . .
H5A H 0.3073 0.8556 0.3368 0.029 Uiso 1 1 calc R . . . .
H5B H 0.2605 0.8772 0.4092 0.029 Uiso 1 1 calc R . . . .
C6 C 0.20038(15) 0.7983(2) 0.30175(17) 0.0416(7) Uani 1 1 d . . . . .
H6A H 0.1652 0.7669 0.3322 0.062 Uiso 1 1 calc GR . . . .
H6B H 0.2116 0.7504 0.2585 0.062 Uiso 1 1 calc GR . . . .
H6C H 0.1784 0.8605 0.2718 0.062 Uiso 1 1 calc GR . . . .
C7 C 0.45442(12) 0.53086(16) 0.73693(12) 0.0141(4) Uani 1 1 d . . . . .
H7A H 0.4458 0.4563 0.7320 0.017 Uiso 1 1 calc R . . . .
H7B H 0.4157 0.5608 0.7639 0.017 Uiso 1 1 calc R . . . .
C8 C 0.53063(12) 0.55072(15) 0.79664(12) 0.0136(4) Uani 1 1 d . . . . .
H8A H 0.5691 0.5154 0.7727 0.016 Uiso 1 1 calc R . . . .
H8B H 0.5413 0.6248 0.7978 0.016 Uiso 1 1 calc R . . . .
C9 C 0.53463(12) 0.51361(16) 0.88982(12) 0.0167(4) Uani 1 1 d . . . . .
H9A H 0.5211 0.4405 0.8882 0.020 Uiso 1 1 calc R . . . .
H9B H 0.4981 0.5518 0.9149 0.020 Uiso 1 1 calc R . . . .
C10 C 0.61209(12) 0.52771(16) 0.94883(14) 0.0195(5) Uani 1 1 d . . . . .
H10A H 0.6117 0.5066 1.0089 0.029 Uiso 1 1 calc GR . . . .
H10B H 0.6265 0.5997 0.9489 0.029 Uiso 1 1 calc GR . . . .
H10C H 0.6479 0.4860 0.9267 0.029 Uiso 1 1 calc GR . . . .
C11 C 0.52595(11) 0.47027(14) 0.41917(12) 0.0110(4) Uani 1 1 d . . . . .
C12 C 0.61041(12) 0.68294(15) 0.52873(13) 0.0141(4) Uani 1 1 d . . . . .
C13 C 0.59269(12) 0.74733(15) 0.59219(13) 0.0161(4) Uani 1 1 d . . . . .
H13 H 0.5567 0.7997 0.5752 0.019 Uiso 1 1 calc R . . . .
C14 C 0.62773(13) 0.73467(16) 0.68000(14) 0.0194(5) Uani 1 1 d . . . . .
H14 H 0.6156 0.7781 0.7233 0.023 Uiso 1 1 calc R . . . .
C15 C 0.68062(13) 0.65848(17) 0.70455(14) 0.0206(5) Uani 1 1 d . . . . .
H15 H 0.7043 0.6495 0.7648 0.025 Uiso 1 1 calc R . . . .
C16 C 0.69910(12) 0.59542(16) 0.64149(14) 0.0195(5) Uani 1 1 d . . . . .
H16 H 0.7357 0.5439 0.6586 0.023 Uiso 1 1 calc R . . . .
C17 C 0.66402(12) 0.60747(16) 0.55310(13) 0.0167(4) Uani 1 1 d . . . . .
H17 H 0.6767 0.5644 0.5099 0.020 Uiso 1 1 calc R . . . .
S1' S 0.00014(4) 0.15640(4) 0.66319(3) 0.02171(13) Uani 1 1 d . . . . .
S2' S -0.09547(3) 0.60592(4) 0.62406(3) 0.01330(11) Uani 1 1 d . . . . .
P' P 0.01514(3) 0.57034(4) 0.60806(3) 0.01006(11) Uani 1 1 d . . . . .
N1' N 0.00799(9) 0.36350(12) 0.64677(10) 0.0118(3) Uani 1 1 d . . . . .
N2' N 0.01272(10) 0.71716(12) 0.47806(10) 0.0117(3) Uani 1 1 d . . . . .
C1' C 0.00546(11) 0.43674(14) 0.58130(12) 0.0100(4) Uani 1 1 d . . . . .
C2' C -0.00189(12) 0.26803(15) 0.61082(12) 0.0139(4) Uani 1 1 d . . . . .
C3' C 0.02882(12) 0.38257(15) 0.74177(12) 0.0136(4) Uani 1 1 d . . . . .
H3'A H 0.0052 0.3307 0.7726 0.016 Uiso 1 1 calc R . . . .
H3'B H 0.0103 0.4505 0.7544 0.016 Uiso 1 1 calc R . . . .
C4' C 0.11303(12) 0.37841(16) 0.77572(12) 0.0150(4) Uani 1 1 d . . . . .
H4'A H 0.1363 0.4297 0.7440 0.018 Uiso 1 1 calc R . . . .
H4'B H 0.1311 0.3103 0.7628 0.018 Uiso 1 1 calc R . . . .
C5' C 0.13764(12) 0.39861(16) 0.87438(13) 0.0172(4) Uani 1 1 d . . . . .
H5'A H 0.1251 0.4697 0.8868 0.021 Uiso 1 1 calc R . . . .
H5'B H 0.1104 0.3525 0.9061 0.021 Uiso 1 1 calc R . . . .
C6' C 0.22109(13) 0.38186(19) 0.90757(15) 0.0265(5) Uani 1 1 d . . . . .
H6'A H 0.2356 0.3981 0.9704 0.040 Uiso 1 1 calc GR . . . .
H6'B H 0.2481 0.4263 0.8752 0.040 Uiso 1 1 calc GR . . . .
H6'C H 0.2331 0.3105 0.8985 0.040 Uiso 1 1 calc GR . . . .
C7' C 0.00814(11) 0.61424(14) 0.49689(12) 0.0100(4) Uani 1 1 d . . . . .
C8' C 0.03021(12) 0.80060(15) 0.54200(13) 0.0141(4) Uani 1 1 d . . . . .
H8'A H 0.0173 0.7793 0.5974 0.017 Uiso 1 1 calc R . . . .
H8'B H -0.0008 0.8605 0.5191 0.017 Uiso 1 1 calc R . . . .
C9' C 0.11144(12) 0.83117(16) 0.56122(14) 0.0189(5) Uani 1 1 d . . . . .
H9'A H 0.1253 0.8497 0.5057 0.023 Uiso 1 1 calc R . . . .
H9'B H 0.1427 0.7727 0.5875 0.023 Uiso 1 1 calc R . . . .
C10' C 0.12573(14) 0.92143(18) 0.62418(16) 0.0284(6) Uani 1 1 d . . . . .
H10D H 0.0900 0.9765 0.6009 0.034 Uiso 1 1 calc R . . . .
H10E H 0.1169 0.9000 0.6817 0.034 Uiso 1 1 calc R . . . .
C11' C 0.20413(17) 0.9627(2) 0.6375(2) 0.0486(8) Uani 1 1 d . . . . .
H11A H 0.2099 1.0220 0.6766 0.073 Uiso 1 1 calc GR . . . .
H11B H 0.2135 0.9830 0.5807 0.073 Uiso 1 1 calc GR . . . .
H11C H 0.2397 0.9097 0.6639 0.073 Uiso 1 1 calc GR . . . .
C12' C -0.15338(11) 0.57054(16) 0.52079(12) 0.0141(4) Uani 1 1 d . . . . .
C13' C -0.17858(12) 0.64593(17) 0.45806(13) 0.0177(4) Uani 1 1 d . . . . .
H13' H -0.1629 0.7146 0.4693 0.021 Uiso 1 1 calc R . . . .
C14' C -0.22695(13) 0.61997(19) 0.37871(14) 0.0233(5) Uani 1 1 d . . . . .
H14' H -0.2448 0.6713 0.3362 0.028 Uiso 1 1 calc R . . . .
C15' C -0.24901(13) 0.51970(19) 0.36165(14) 0.0240(5) Uani 1 1 d . . . . .
H15' H -0.2816 0.5024 0.3072 0.029 Uiso 1 1 calc R . . . .
C16' C -0.22379(13) 0.44441(18) 0.42367(14) 0.0220(5) Uani 1 1 d . . . . .
H16' H -0.2389 0.3756 0.4116 0.026 Uiso 1 1 calc R . . . .
C17' C -0.17636(12) 0.46969(16) 0.50360(14) 0.0168(4) Uani 1 1 d . . . . .
H17' H -0.1596 0.4183 0.5464 0.020 Uiso 1 1 calc R . . . .


_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
S1 C2 1.685(2) . ?
S2 P 2.1555(8) . ?
S2 C12 1.781(2) . ?
P C1 1.803(2) . ?
P C11 1.799(2) . ?
N1 C1 1.389(2) . ?
N1 C2 1.371(2) . ?
N1 C3 1.468(2) . ?
N2 C2 1.364(3) . ?
N2 C7 1.471(2) . ?
N2 C11 1.395(2) 3_666 ?
C1 C11 1.369(3) 3_666 ?
C3 C4 1.523(3) . ?
C4 C5 1.518(3) . ?
C5 C6 1.520(3) . ?
C7 C8 1.523(3) . ?
C8 C9 1.521(3) . ?
C9 C10 1.525(3) . ?
C11 N2 1.395(2) 3_666 ?
C11 C1 1.369(3) 3_666 ?
C12 C13 1.397(3) . ?
C12 C17 1.390(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.388(3) . ?
C15 C16 1.388(3) . ?
C16 C17 1.394(3) . ?
S1' C2' 1.673(2) . ?
S2' P' 2.1646(8) . ?
S2' C12' 1.782(2) . ?
P' C1' 1.800(2) . ?
P' C7' 1.8071(19) . ?
N1' C1' 1.396(2) . ?
N1' C2' 1.367(2) . ?
N1' C3' 1.468(2) . ?
N2' C2' 1.372(2) 3_566 ?
N2' C7' 1.388(2) . ?
N2' C8' 1.467(2) . ?
C1' C7' 1.365(3) 3_566 ?
C2' N2' 1.372(2) 3_566 ?
C3' C4' 1.525(3) . ?
C4' C5' 1.528(3) . ?
C5' C6' 1.525(3) . ?
C7' C1' 1.365(3) 3_566 ?
C8' C9' 1.515(3) . ?
C9' C10' 1.523(3) . ?
C10' C11' 1.514(4) . ?
C12' C13' 1.395(3) . ?
C12' C17' 1.396(3) . ?
C13' C14' 1.395(3) . ?
C14' C15' 1.384(3) . ?
C15' C16' 1.387(3) . ?
C16' C17' 1.392(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 S2 P 102.86(7) . . ?
C1 P S2 100.40(7) . . ?
C11 P S2 101.44(7) . . ?
C11 P C1 96.54(9) . . ?
C1 N1 C3 125.72(16) . . ?
C2 N1 C1 110.47(16) . . ?
C2 N1 C3 123.80(17) . . ?
C2 N2 C7 123.86(17) . . ?
C2 N2 C11 110.65(16) . 3_666 ?
C11 N2 C7 125.48(16) 3_666 . ?
N1 C1 P 121.85(14) . . ?
C11 C1 P 131.03(15) 3_666 . ?
C11 C1 N1 107.02(16) 3_666 . ?
N1 C2 S1 127.62(15) . . ?
N2 C2 S1 127.12(15) . . ?
N2 C2 N1 105.25(17) . . ?
N1 C3 C4 112.81(17) . . ?
C5 C4 C3 111.91(18) . . ?
C4 C5 C6 113.0(2) . . ?
N2 C7 C8 112.71(17) . . ?
C9 C8 C7 111.58(17) . . ?
C8 C9 C10 111.94(18) . . ?
N2 C11 P 121.00(14) 3_666 . ?
C1 C11 P 132.42(15) 3_666 . ?
C1 C11 N2 106.56(17) 3_666 3_666 ?
C13 C12 S2 118.71(16) . . ?
C17 C12 S2 121.07(16) . . ?
C17 C12 C13 120.21(19) . . ?
C14 C13 C12 119.9(2) . . ?
C13 C14 C15 119.9(2) . . ?
C16 C15 C14 120.3(2) . . ?
C15 C16 C17 120.2(2) . . ?
C12 C17 C16 119.52(19) . . ?
C12' S2' P' 103.04(7) . . ?
C1' P' S2' 100.98(7) . . ?
C1' P' C7' 96.02(8) . . ?
C7' P' S2' 100.42(7) . . ?
C1' N1' C3' 125.56(16) . . ?
C2' N1' C1' 110.44(15) . . ?
C2' N1' C3' 123.46(16) . . ?
C2' N2' C7' 110.53(16) 3_566 . ?
C2' N2' C8' 122.89(16) 3_566 . ?
C7' N2' C8' 126.51(16) . . ?
N1' C1' P' 120.92(13) . . ?
C7' C1' P' 132.27(14) 3_566 . ?
C7' C1' N1' 106.74(16) 3_566 . ?
N1' C2' S1' 127.86(15) . . ?
N1' C2' N2' 105.17(16) . 3_566 ?
N2' C2' S1' 126.96(15) 3_566 . ?
N1' C3' C4' 110.88(16) . . ?
C3' C4' C5' 112.91(17) . . ?
C6' C5' C4' 111.25(18) . . ?
N2' C7' P' 121.28(14) . . ?
C1' C7' P' 131.55(15) 3_566 . ?
C1' C7' N2' 107.08(16) 3_566 . ?
N2' C8' C9' 112.71(17) . . ?
C8' C9' C10' 110.55(18) . . ?
C11' C10' C9' 112.7(2) . . ?
C13' C12' S2' 119.15(16) . . ?
C13' C12' C17' 119.86(19) . . ?
C17' C12' S2' 120.93(16) . . ?
C14' C13' C12' 119.7(2) . . ?
C15' C14' C13' 120.2(2) . . ?
C14' C15' C16' 120.3(2) . . ?
C15' C16' C17' 120.0(2) . . ?
C16' C17' C12' 120.0(2) . . ?

_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_2b
_database_code_depnum_ccdc_archive 'CCDC 1589255'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;
_audit_creation_date             2017-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ABK-445
_chemical_formula_moiety         '4(C32 H43 N5 O2 P2 S2), C H2 Cl2'
_chemical_formula_sum            'C129 H174 Cl2 N20 O8 P8 S8'
_chemical_formula_weight         2708.01
_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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   27.7111(12)
_cell_length_b                   14.5378(7)
_cell_length_c                   21.9682(16)
_cell_angle_alpha                90
_cell_angle_beta                 126.3663(11)
_cell_angle_gamma                90
_cell_volume                     7126.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6894
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0850 before and 0.0586 after correction. The Ratio of minimum to maximum transmission is 0.9243. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48634
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         3.166
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6399
_reflns_number_total             8586
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8586
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1137P)²+17.3882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2277
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-Cl1 = C33-Cl2
 1.74 with sigma of 0.01
 C17S-C18S
 1.49 with sigma of 0.01
 C18-C17 = C18S-C17S = C17-C16 = C17S-C16
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C18S \\sim C18 \\sim C17 \\sim C17S \\sim C16 \\sim C15: within 2A with sigma
of 0.003 and sigma for terminal atoms of 0.006
4. Rigid body (RIGU) restrains
 C18S, C18, C33, Cl1, Cl2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H16C)=Sof(H16D)=Sof(C18S)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C17S)=
 Sof(H17C)=Sof(H17D)=1-FVAR(1)
 Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=FVAR(1)
 Fixed Sof: Cl1(0.25) C33(0.25) H33A(0.25) H33B(0.25) Cl2(0.25)
6.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C15(H15A,H15B), C16(H16A,H16B), C16(H16C,H16D), C17(H17A,H17B),
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C33(H33A,H33B), C17S(H17C,H17D)
6.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
6.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C18S(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.83123(4) 0.51728(6) 0.70134(5) 0.0427(2) Uani 1 1 d . . . . .
S2 S 0.64132(5) 0.34358(7) 0.93699(6) 0.0502(3) Uani 1 1 d . . . . .
P1 P 0.71685(4) 0.24982(5) 0.75920(5) 0.0341(2) Uani 1 1 d . . . . .
P2 P 0.83793(4) 0.32591(5) 0.92631(4) 0.0348(2) Uani 1 1 d . . . . .
O1 O 0.77062(13) 0.0906(2) 0.71402(16) 0.0521(7) Uani 1 1 d . . . . .
O2 O 0.93205(12) 0.2486(2) 0.90876(15) 0.0544(7) Uani 1 1 d . . . . .
N1 N 0.76423(13) 0.38928(18) 0.71250(14) 0.0332(6) Uani 1 1 d . . . . .
N2 N 0.84114(12) 0.44027(17) 0.82153(14) 0.0326(6) Uani 1 1 d . . . . .
N3 N 0.66664(14) 0.28868(19) 0.84012(15) 0.0377(6) Uani 1 1 d . . . . .
N4 N 0.74520(14) 0.34163(18) 0.94769(15) 0.0384(6) Uani 1 1 d . . . . .
N5 N 0.85717(13) 0.17064(18) 0.80171(15) 0.0358(6) Uani 1 1 d . . . . .
C1 C 0.76331(15) 0.3455(2) 0.76797(17) 0.0331(6) Uani 1 1 d . . . . .
C2 C 0.81178(15) 0.4488(2) 0.74538(17) 0.0327(6) Uani 1 1 d . . . . .
C3 C 0.81118(15) 0.3780(2) 0.83573(17) 0.0336(7) Uani 1 1 d . . . . .
C4 C 0.72202(17) 0.3730(3) 0.63071(18) 0.0442(8) Uani 1 1 d . . . . .
H4A H 0.7125 0.3065 0.6218 0.053 Uiso 1 1 calc R . . . .
H4B H 0.7415 0.3902 0.6064 0.053 Uiso 1 1 calc R . . . .
C5 C 0.6641(2) 0.4268(3) 0.5940(2) 0.0708(15) Uani 1 1 d . . . . .
H5A H 0.6447 0.4077 0.6179 0.085 Uiso 1 1 calc R . . . .
H5B H 0.6744 0.4928 0.6057 0.085 Uiso 1 1 calc R . . . .
C6 C 0.6195(2) 0.4176(4) 0.5107(3) 0.0793(15) Uani 1 1 d . . . . .
H6A H 0.6129 0.3511 0.4987 0.095 Uiso 1 1 calc R . . . .
H6B H 0.6377 0.4430 0.4869 0.095 Uiso 1 1 calc R . . . .
C7 C 0.5596(3) 0.4613(5) 0.4735(4) 0.106(2) Uani 1 1 d . . . . .
H7A H 0.5299 0.4275 0.4273 0.159 Uiso 1 1 calc GR . . . .
H7B H 0.5614 0.5252 0.4608 0.159 Uiso 1 1 calc GR . . . .
H7C H 0.5482 0.4600 0.5080 0.159 Uiso 1 1 calc GR . . . .
C8 C 0.89591(15) 0.4880(2) 0.87996(19) 0.0369(7) Uani 1 1 d . . . . .
H8A H 0.9146 0.5150 0.8572 0.044 Uiso 1 1 calc R . . . .
H8B H 0.9245 0.4430 0.9187 0.044 Uiso 1 1 calc R . . . .
C9 C 0.88475(17) 0.5633(2) 0.9176(2) 0.0461(8) Uani 1 1 d . . . . .
H9A H 0.8571 0.5404 0.9287 0.055 Uiso 1 1 calc R . . . .
H9B H 0.8652 0.6161 0.8825 0.055 Uiso 1 1 calc R . . . .
C10 C 0.9427(2) 0.5957(4) 0.9908(3) 0.0667(13) Uani 1 1 d . . . . .
H10A H 0.9642 0.5415 1.0233 0.080 Uiso 1 1 calc R . . . .
H10B H 0.9685 0.6242 0.9787 0.080 Uiso 1 1 calc R . . . .
C11 C 0.9332(3) 0.6637(6) 1.0343(4) 0.117(3) Uani 1 1 d . . . . .
H11A H 0.9211 0.7230 1.0081 0.175 Uiso 1 1 calc GR . . . .
H11B H 0.9705 0.6712 1.0852 0.175 Uiso 1 1 calc GR . . . .
H11C H 0.9017 0.6411 1.0381 0.175 Uiso 1 1 calc GR . . . .
C12 C 0.71506(16) 0.2853(2) 0.83715(17) 0.0360(7) Uani 1 1 d . . . . .
C13 C 0.68514(18) 0.3247(2) 0.90859(19) 0.0399(8) Uani 1 1 d . . . . .
C14 C 0.76388(16) 0.3174(2) 0.90356(18) 0.0363(7) Uani 1 1 d . . . . .
C15 C 0.60596(19) 0.2563(3) 0.7825(2) 0.0469(8) Uani 1 1 d . U . . .
H15A H 0.5894 0.2280 0.8075 0.056 Uiso 1 1 calc R . . . .
H15B H 0.6075 0.2082 0.7517 0.056 Uiso 1 1 calc R . . . .
C16 C 0.5648(2) 0.3322(3) 0.7312(2) 0.0694(11) Uani 1 1 d D U . . .
H16A H 0.5236 0.3140 0.7120 0.083 Uiso 0.569(7) 1 calc R . P A 1
H16B H 0.5750 0.3874 0.7631 0.083 Uiso 0.569(7) 1 calc R . P A 1
H16C H 0.5560 0.3714 0.7603 0.083 Uiso 0.431(7) 1 calc R . P A 2
H16D H 0.5870 0.3706 0.7181 0.083 Uiso 0.431(7) 1 calc R . P A 2
C17 C 0.5628(4) 0.3604(5) 0.6667(4) 0.0624(15) Uani 0.569(7) 1 d D U P A 1
H17A H 0.6041 0.3749 0.6841 0.075 Uiso 0.569(7) 1 calc R . P A 1
H17B H 0.5390 0.4176 0.6459 0.075 Uiso 0.569(7) 1 calc R . P A 1
C18 C 0.5367(5) 0.2907(7) 0.6042(5) 0.083(2) Uani 0.569(7) 1 d D U P A 1
H18A H 0.5444 0.3099 0.5679 0.124 Uiso 0.569(7) 1 calc GR . P A 1
H18B H 0.4934 0.2862 0.5786 0.124 Uiso 0.569(7) 1 calc GR . P A 1
H18C H 0.5554 0.2307 0.6255 0.124 Uiso 0.569(7) 1 calc GR . P A 1
C19 C 0.78265(19) 0.3892(2) 1.02072(18) 0.0442(8) Uani 1 1 d . . . . .
H19A H 0.8201 0.3539 1.0548 0.053 Uiso 1 1 calc R . . . .
H19B H 0.7612 0.3912 1.0440 0.053 Uiso 1 1 calc R . . . .
C20 C 0.79842(18) 0.4870(2) 1.0133(2) 0.0443(8) Uani 1 1 d . . . . .
H20A H 0.8229 0.5160 1.0639 0.053 Uiso 1 1 calc R . . . .
H20B H 0.8230 0.4846 0.9943 0.053 Uiso 1 1 calc R . . . .
C21 C 0.7434(2) 0.5465(3) 0.9603(3) 0.0586(11) Uani 1 1 d . . . . .
H21A H 0.7204 0.5200 0.9088 0.070 Uiso 1 1 calc R . . . .
H21B H 0.7173 0.5455 0.9773 0.070 Uiso 1 1 calc R . . . .
C22 C 0.7595(2) 0.6452(3) 0.9575(3) 0.0652(12) Uani 1 1 d . . . . .
H22A H 0.7803 0.6474 0.9338 0.098 Uiso 1 1 calc GR . . . .
H22B H 0.7856 0.6698 1.0089 0.098 Uiso 1 1 calc GR . . . .
H22C H 0.7228 0.6822 0.9278 0.098 Uiso 1 1 calc GR . . . .
C23 C 0.78206(16) 0.1680(2) 0.81982(18) 0.0351(7) Uani 1 1 d . . . . .
H23 H 0.7682 0.1141 0.8340 0.042 Uiso 1 1 calc R . . . .
C24 C 0.80046(17) 0.1355(2) 0.77135(19) 0.0388(7) Uani 1 1 d . . . . .
C25 C 0.88330(16) 0.2130(2) 0.87182(18) 0.0379(7) Uani 1 1 d . . . . .
C26 C 0.83930(16) 0.2072(2) 0.89112(17) 0.0362(7) Uani 1 1 d . . . . .
H26 H 0.8549 0.1621 0.9333 0.043 Uiso 1 1 calc R . . . .
C27 C 0.88311(16) 0.1721(2) 0.76046(18) 0.0369(7) Uani 1 1 d . . . . .
C28 C 0.89109(18) 0.0902(3) 0.7357(2) 0.0465(8) Uani 1 1 d . . . . .
H28 H 0.8824 0.0329 0.7480 0.056 Uiso 1 1 calc R . . . .
C29 C 0.9124(2) 0.0944(3) 0.6919(2) 0.0555(10) Uani 1 1 d . . . . .
H29 H 0.9178 0.0391 0.6736 0.067 Uiso 1 1 calc R . . . .
C30 C 0.9257(2) 0.1775(3) 0.6748(2) 0.0553(10) Uani 1 1 d . . . . .
H30 H 0.9414 0.1793 0.6462 0.066 Uiso 1 1 calc R . . . .
C31 C 0.9162(2) 0.2576(3) 0.6994(3) 0.0551(10) Uani 1 1 d . . . . .
H31 H 0.9242 0.3150 0.6864 0.066 Uiso 1 1 calc R . . . .
C32 C 0.89521(18) 0.2559(3) 0.7425(2) 0.0456(8) Uani 1 1 d . . . . .
H32 H 0.8891 0.3116 0.7597 0.055 Uiso 1 1 calc R . . . .
Cl1 Cl 0.5296(4) 0.0528(6) 0.8216(5) 0.084(2) Uani 0.25 1 d D U P B -1
C33 C 0.5010(9) 0.0064(9) 0.7332(7) 0.067(4) Uani 0.25 1 d D U P B -1
H33A H 0.5335 -0.0278 0.7367 0.081 Uiso 0.25 1 calc R . P B -1
H33B H 0.4693 -0.0384 0.7201 0.081 Uiso 0.25 1 calc R . P B -1
Cl2 Cl 0.4718(4) 0.0847(4) 0.6613(5) 0.0670(16) Uani 0.25 1 d D U P B -1
C18S C 0.5109(7) 0.2441(10) 0.6099(7) 0.088(3) Uani 0.431(7) 1 d D U P A 2
H18D H 0.4761 0.2562 0.5578 0.131 Uiso 0.431(7) 1 calc GR . P A 2
H18E H 0.5098 0.1800 0.6230 0.131 Uiso 0.431(7) 1 calc GR . P A 2
H18F H 0.5478 0.2549 0.6144 0.131 Uiso 0.431(7) 1 calc GR . P A 2
C17S C 0.5092(4) 0.3067(8) 0.6624(5) 0.0731(18) Uani 0.431(7) 1 d D U P A 2
H17C H 0.4883 0.3639 0.6345 0.088 Uiso 0.431(7) 1 calc R . P A 2
H17D H 0.4843 0.2771 0.6756 0.088 Uiso 0.431(7) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.684(3) . ?
S2 C13 1.685(4) . ?
P1 C1 1.826(3) . ?
P1 C12 1.817(3) . ?
P1 C23 1.897(4) . ?
P2 C3 1.826(3) . ?
P2 C14 1.805(4) . ?
P2 C26 1.900(3) . ?
O1 C24 1.209(4) . ?
O2 C25 1.205(4) . ?
N1 C1 1.388(4) . ?
N1 C2 1.371(4) . ?
N1 C4 1.470(4) . ?
N2 C2 1.364(4) . ?
N2 C3 1.383(4) . ?
N2 C8 1.457(4) . ?
N3 C12 1.382(4) . ?
N3 C13 1.373(4) . ?
N3 C15 1.459(5) . ?
N4 C13 1.368(5) . ?
N4 C14 1.388(4) . ?
N4 C19 1.468(4) . ?
N5 C24 1.390(5) . ?
N5 C25 1.398(4) . ?
N5 C27 1.453(4) . ?
C1 C3 1.363(4) . ?
C4 C5 1.518(6) . ?
C5 C6 1.486(6) . ?
C6 C7 1.488(8) . ?
C8 C9 1.511(5) . ?
C9 C10 1.523(5) . ?
C10 C11 1.503(7) . ?
C12 C14 1.355(5) . ?
C15 C16 1.504(6) . ?
C16 C17 1.444(7) . ?
C16 C17S 1.426(8) . ?
C17 C18 1.501(8) . ?
C19 C20 1.525(5) . ?
C20 C21 1.524(6) . ?
C21 C22 1.514(6) . ?
C23 C24 1.504(4) . ?
C23 C26 1.532(5) . ?
C25 C26 1.512(5) . ?
C27 C28 1.380(5) . ?
C27 C32 1.383(5) . ?
C28 C29 1.397(5) . ?
C29 C30 1.379(6) . ?
C30 C31 1.374(6) . ?
C31 C32 1.375(5) . ?
Cl1 C33 1.741(9) . ?
C33 Cl2 1.711(9) . ?
C18S C17S 1.493(7) . ?

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
C1 P1 C23 94.87(15) . . ?
C12 P1 C1 95.49(14) . . ?
C12 P1 C23 93.64(15) . . ?
C3 P2 C26 91.50(14) . . ?
C14 P2 C3 93.81(15) . . ?
C14 P2 C26 96.83(15) . . ?
C1 N1 C4 125.7(3) . . ?
C2 N1 C1 109.8(3) . . ?
C2 N1 C4 124.5(3) . . ?
C2 N2 C3 109.6(3) . . ?
C2 N2 C8 126.1(3) . . ?
C3 N2 C8 124.3(3) . . ?
C12 N3 C15 126.8(3) . . ?
C13 N3 C12 108.8(3) . . ?
C13 N3 C15 124.3(3) . . ?
C13 N4 C14 109.5(3) . . ?
C13 N4 C19 125.4(3) . . ?
C14 N4 C19 124.6(3) . . ?
C24 N5 C25 113.0(3) . . ?
C24 N5 C27 122.9(3) . . ?
C25 N5 C27 123.8(3) . . ?
N1 C1 P1 129.4(2) . . ?
C3 C1 P1 123.2(2) . . ?
C3 C1 N1 106.7(3) . . ?
N1 C2 S1 127.3(2) . . ?
N2 C2 S1 126.7(3) . . ?
N2 C2 N1 106.1(3) . . ?
N2 C3 P2 127.4(2) . . ?
C1 C3 P2 123.4(2) . . ?
C1 C3 N2 107.8(3) . . ?
N1 C4 C5 113.0(3) . . ?
C6 C5 C4 117.0(4) . . ?
C5 C6 C7 118.7(5) . . ?
N2 C8 C9 112.5(3) . . ?
C8 C9 C10 111.8(3) . . ?
C11 C10 C9 113.7(4) . . ?
N3 C12 P1 128.6(3) . . ?
C14 C12 P1 123.0(3) . . ?
C14 C12 N3 108.3(3) . . ?
N3 C13 S2 125.8(3) . . ?
N4 C13 S2 127.9(3) . . ?
N4 C13 N3 106.3(3) . . ?
N4 C14 P2 128.5(3) . . ?
C12 C14 P2 124.5(2) . . ?
C12 C14 N4 107.0(3) . . ?
N3 C15 C16 112.6(3) . . ?
C17 C16 C15 121.0(5) . . ?
C17S C16 C15 117.8(6) . . ?
C16 C17 C18 115.0(7) . . ?
N4 C19 C20 112.6(3) . . ?
C21 C20 C19 113.0(3) . . ?
C22 C21 C20 112.5(4) . . ?
C24 C23 P1 106.4(2) . . ?
C24 C23 C26 105.1(3) . . ?
C26 C23 P1 117.5(2) . . ?
O1 C24 N5 125.4(3) . . ?
O1 C24 C23 126.7(3) . . ?
N5 C24 C23 107.8(3) . . ?
O2 C25 N5 124.9(3) . . ?
O2 C25 C26 127.2(3) . . ?
N5 C25 C26 107.9(3) . . ?
C23 C26 P2 119.7(2) . . ?
C25 C26 P2 106.1(2) . . ?
C25 C26 C23 104.6(2) . . ?
C28 C27 N5 119.2(3) . . ?
C28 C27 C32 121.7(3) . . ?
C32 C27 N5 119.0(3) . . ?
C27 C28 C29 117.7(4) . . ?
C30 C29 C28 121.2(4) . . ?
C31 C30 C29 119.4(4) . . ?
C30 C31 C32 121.0(4) . . ?
C31 C32 C27 119.1(4) . . ?
Cl2 C33 Cl1 115.2(7) . . ?
C16 C17S C18S 117.8(9) . . ?

_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_3b
_database_code_depnum_ccdc_archive 'CCDC 1589257'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;
_audit_creation_date             2017-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ABK-466
_chemical_formula_moiety         'C34 H46 N4 P2 S2 Se2'
_chemical_formula_sum            'C34 H46 N4 P2 S2 Se2'
_chemical_formula_weight         794.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.5972(7)
_cell_length_b                   13.2665(5)
_cell_length_c                   15.6185(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.2796(13)
_cell_angle_gamma                90
_cell_volume                     3750.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9630
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    2.197
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5809
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0907 before and 0.0570 after correction. The Ratio of minimum to maximum transmission is 0.7788. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61648
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.174
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6293
_reflns_number_total             9047
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         9047
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+2.7453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C11 \\sim C10 \\sim C9 \\sim C8: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C4'(H4'A,H4'B), C5'(H5'A,H5'B), C6'(H6'A,H6'B), C8'(H8'A,H8'B),
 C9'(H9'A,H9'B), C10'(H10C,H10D)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C13'(H13'), C14'(H14'),
 C15'(H15'), C16'(H16'), C17'(H17')
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C7'(H7'A,H7'B,H7'C), C11'(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se 0.59823(2) -0.10619(2) 0.37071(2) 0.02630(7) Uani 1 1 d . . . . .
S S 0.50003(5) 0.33991(6) 0.33807(5) 0.0430(2) Uani 1 1 d . . . . .
P P 0.48218(4) -0.06872(5) 0.39159(4) 0.02047(14) Uani 1 1 d . . . . .
N1 N 0.49052(11) 0.13538(15) 0.35364(13) 0.0220(5) Uani 1 1 d . . . . .
N2 N 0.51311(11) 0.21461(15) 0.47861(13) 0.0228(5) Uani 1 1 d . . . . .
C1 C 0.49357(13) 0.06299(18) 0.41882(15) 0.0193(5) Uani 1 1 d . . . . .
C2 C 0.50147(14) 0.22957(19) 0.38988(17) 0.0263(6) Uani 1 1 d . . . . .
C3 C 0.50807(13) 0.11271(18) 0.49755(15) 0.0192(5) Uani 1 1 d . . . . .
C4 C 0.47018(14) 0.1171(2) 0.25882(16) 0.0258(6) Uani 1 1 d . . . . .
H4A H 0.4896 0.0506 0.2461 0.031 Uiso 1 1 calc R . . . .
H4B H 0.4931 0.1692 0.2284 0.031 Uiso 1 1 calc R . . . .
C5 C 0.38728(14) 0.1189(2) 0.22371(17) 0.0288(6) Uani 1 1 d . . . . .
H5A H 0.3646 0.0674 0.2550 0.035 Uiso 1 1 calc R . . . .
H5B H 0.3682 0.1856 0.2364 0.035 Uiso 1 1 calc R . . . .
C6 C 0.36398(15) 0.0992(2) 0.12585(17) 0.0332(7) Uani 1 1 d . . . . .
H6A H 0.3779 0.0296 0.1136 0.040 Uiso 1 1 calc R . . . .
H6B H 0.3906 0.1460 0.0946 0.040 Uiso 1 1 calc R . . . .
C7 C 0.28125(17) 0.1128(3) 0.0910(2) 0.0506(9) Uani 1 1 d . . . . .
H7A H 0.2547 0.0670 0.1221 0.076 Uiso 1 1 calc GR . . . .
H7B H 0.2681 0.0977 0.0279 0.076 Uiso 1 1 calc GR . . . .
H7C H 0.2676 0.1826 0.1006 0.076 Uiso 1 1 calc GR . . . .
C8 C 0.53094(15) 0.2967(2) 0.54242(18) 0.0304(6) Uani 1 1 d . U . . .
H8A H 0.5178 0.2760 0.5978 0.036 Uiso 1 1 calc R . . . .
H8B H 0.5007 0.3564 0.5194 0.036 Uiso 1 1 calc R . . . .
C9 C 0.61132(17) 0.3254(2) 0.5619(2) 0.0402(6) Uani 1 1 d . U . . .
H9A H 0.6259 0.3406 0.5061 0.048 Uiso 1 1 calc R . . . .
H9B H 0.6416 0.2680 0.5904 0.048 Uiso 1 1 calc R . . . .
C10 C 0.6260(2) 0.4169(3) 0.6220(2) 0.0563(8) Uani 1 1 d . U . . .
H10A H 0.5910 0.4711 0.5965 0.068 Uiso 1 1 calc R . . . .
H10B H 0.6164 0.3987 0.6798 0.068 Uiso 1 1 calc R . . . .
C11 C 0.7027(2) 0.4561(3) 0.6357(3) 0.0889(12) Uani 1 1 d . U . . .
H11A H 0.7077 0.5173 0.6718 0.133 Uiso 1 1 calc GR . . . .
H11B H 0.7134 0.4720 0.5786 0.133 Uiso 1 1 calc GR . . . .
H11C H 0.7375 0.4050 0.6657 0.133 Uiso 1 1 calc GR . . . .
C12 C 0.65744(14) -0.0681(2) 0.48357(17) 0.0272(6) Uani 1 1 d . . . . .
C13 C 0.67924(15) 0.0312(2) 0.50138(19) 0.0323(7) Uani 1 1 d . . . . .
H13 H 0.6623 0.0821 0.4588 0.039 Uiso 1 1 calc R . . . .
C14 C 0.72583(16) 0.0561(3) 0.5815(2) 0.0431(8) Uani 1 1 d . . . . .
H14 H 0.7407 0.1241 0.5939 0.052 Uiso 1 1 calc R . . . .
C15 C 0.75042(16) -0.0179(3) 0.6429(2) 0.0489(9) Uani 1 1 d . . . . .
H15 H 0.7824 -0.0006 0.6976 0.059 Uiso 1 1 calc R . . . .
C16 C 0.72919(17) -0.1167(3) 0.6258(2) 0.0455(8) Uani 1 1 d . . . . .
H16 H 0.7468 -0.1673 0.6686 0.055 Uiso 1 1 calc R . . . .
C17 C 0.68215(15) -0.1425(2) 0.54628(19) 0.0348(7) Uani 1 1 d . . . . .
H17 H 0.6669 -0.2105 0.5347 0.042 Uiso 1 1 calc R . . . .
Se' Se 0.06298(2) 1.20258(2) 0.41186(2) 0.03196(8) Uani 1 1 d . . . . .
S' S 0.11719(5) 0.75455(6) 0.31324(5) 0.0417(2) Uani 1 1 d . . . . .
P' P -0.02932(4) 1.08472(5) 0.40169(4) 0.02325(15) Uani 1 1 d . . . . .
N1' N 0.04877(12) 0.92617(15) 0.34932(13) 0.0241(5) Uani 1 1 d . . . . .
N2' N 0.08116(12) 0.82661(15) 0.46190(14) 0.0244(5) Uani 1 1 d . . . . .
C1' C 0.02356(13) 0.96991(18) 0.41792(15) 0.0208(5) Uani 1 1 d . . . . .
C2' C 0.08293(14) 0.83632(19) 0.37525(17) 0.0261(6) Uani 1 1 d . . . . .
C3' C 0.04442(13) 0.90783(18) 0.48884(16) 0.0213(5) Uani 1 1 d . . . . .
C4' C 0.04162(14) 0.9689(2) 0.26151(16) 0.0271(6) Uani 1 1 d . . . . .
H4'A H 0.0788 0.9372 0.2338 0.033 Uiso 1 1 calc R . . . .
H4'B H 0.0526 1.0420 0.2672 0.033 Uiso 1 1 calc R . . . .
C5' C -0.03449(14) 0.9544(2) 0.20179(16) 0.0259(6) Uani 1 1 d . . . . .
H5'A H -0.0481 0.8822 0.2010 0.031 Uiso 1 1 calc R . . . .
H5'B H -0.0712 0.9930 0.2255 0.031 Uiso 1 1 calc R . . . .
C6' C -0.03705(15) 0.9890(2) 0.10882(17) 0.0310(6) Uani 1 1 d . . . . .
H6'A H -0.0011 0.9493 0.0848 0.037 Uiso 1 1 calc R . . . .
H6'B H -0.0222 1.0607 0.1099 0.037 Uiso 1 1 calc R . . . .
C7' C -0.11343(16) 0.9772(2) 0.04878(18) 0.0362(7) Uani 1 1 d . . . . .
H7'A H -0.1119 0.9976 -0.0111 0.054 Uiso 1 1 calc GR . . . .
H7'B H -0.1486 1.0199 0.0701 0.054 Uiso 1 1 calc GR . . . .
H7'C H -0.1290 0.9066 0.0486 0.054 Uiso 1 1 calc GR . . . .
C8' C 0.11568(15) 0.74272(19) 0.51787(18) 0.0294(6) Uani 1 1 d . . . . .
H8'A H 0.1210 0.6846 0.4801 0.035 Uiso 1 1 calc R . . . .
H8'B H 0.0827 0.7219 0.5563 0.035 Uiso 1 1 calc R . . . .
C9' C 0.19065(16) 0.7691(2) 0.5747(2) 0.0380(7) Uani 1 1 d . . . . .
H9'A H 0.2230 0.7931 0.5366 0.046 Uiso 1 1 calc R . . . .
H9'B H 0.1851 0.8248 0.6148 0.046 Uiso 1 1 calc R . . . .
C10' C 0.22689(18) 0.6805(3) 0.6283(2) 0.0479(9) Uani 1 1 d . . . . .
H10C H 0.1924 0.6529 0.6621 0.057 Uiso 1 1 calc R . . . .
H10D H 0.2360 0.6271 0.5878 0.057 Uiso 1 1 calc R . . . .
C11' C 0.2985(2) 0.7059(3) 0.6910(3) 0.0787(13) Uani 1 1 d . . . . .
H11D H 0.3329 0.7342 0.6583 0.118 Uiso 1 1 calc GR . . . .
H11E H 0.3199 0.6446 0.7217 0.118 Uiso 1 1 calc GR . . . .
H11F H 0.2896 0.7553 0.7340 0.118 Uiso 1 1 calc GR . . . .
C12' C 0.11385(14) 1.18282(19) 0.53206(17) 0.0271(6) Uani 1 1 d . . . . .
C13' C 0.16521(15) 1.1064(2) 0.55551(19) 0.0320(6) Uani 1 1 d . . . . .
H13' H 0.1769 1.0637 0.5118 0.038 Uiso 1 1 calc R . . . .
C14' C 0.19942(16) 1.0927(2) 0.6435(2) 0.0395(7) Uani 1 1 d . . . . .
H14' H 0.2345 1.0400 0.6601 0.047 Uiso 1 1 calc R . . . .
C15' C 0.18282(17) 1.1551(2) 0.7070(2) 0.0408(8) Uani 1 1 d . . . . .
H15' H 0.2065 1.1455 0.7672 0.049 Uiso 1 1 calc R . . . .
C16' C 0.13188(16) 1.2313(2) 0.6831(2) 0.0378(7) Uani 1 1 d . . . . .
H16' H 0.1206 1.2744 0.7268 0.045 Uiso 1 1 calc R . . . .
C17' C 0.09726(15) 1.2454(2) 0.59606(18) 0.0319(6) Uani 1 1 d . . . . .
H17' H 0.0620 1.2979 0.5798 0.038 Uiso 1 1 calc R . . . .


_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
Se P 2.3098(7) . ?
Se C12 1.919(3) . ?
S C2 1.670(3) . ?
P C1 1.799(2) . ?
P C3 1.796(2) 3_656 ?
N1 C1 1.391(3) . ?
N1 C2 1.368(3) . ?
N1 C4 1.462(3) . ?
N2 C2 1.367(3) . ?
N2 C3 1.392(3) . ?
N2 C8 1.462(3) . ?
C1 C3 1.367(3) . ?
C3 P 1.796(2) 3_656 ?
C4 C5 1.513(4) . ?
C5 C6 1.513(3) . ?
C6 C7 1.520(4) . ?
C8 C9 1.504(4) . ?
C9 C10 1.521(4) . ?
C10 C11 1.487(5) . ?
C12 C13 1.387(4) . ?
C12 C17 1.393(4) . ?
C13 C14 1.389(4) . ?
C14 C15 1.374(4) . ?
C15 C16 1.378(5) . ?
C16 C17 1.388(4) . ?
Se' P' 2.3003(7) . ?
Se' C12' 1.916(3) . ?
S' C2' 1.675(3) . ?
P' C1' 1.799(2) . ?
P' C3' 1.798(3) 3_576 ?
N1' C1' 1.391(3) . ?
N1' C2' 1.367(3) . ?
N1' C4' 1.462(3) . ?
N2' C2' 1.367(3) . ?
N2' C3' 1.392(3) . ?
N2' C8' 1.469(3) . ?
C1' C3' 1.363(3) . ?
C3' P' 1.798(3) 3_576 ?
C4' C5' 1.518(4) . ?
C5' C6' 1.513(3) . ?
C6' C7' 1.520(4) . ?
C8' C9' 1.512(4) . ?
C9' C10' 1.510(4) . ?
C10' C11' 1.499(5) . ?
C12' C13' 1.383(4) . ?
C12' C17' 1.387(4) . ?
C13' C14' 1.387(4) . ?
C14' C15' 1.381(4) . ?
C15' C16' 1.377(4) . ?
C16' C17' 1.377(4) . ?

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
C12 Se P 99.85(8) . . ?
C1 P Se 100.32(8) . . ?
C3 P Se 100.10(8) 3_656 . ?
C3 P C1 96.16(11) 3_656 . ?
C1 N1 C4 125.7(2) . . ?
C2 N1 C1 110.5(2) . . ?
C2 N1 C4 123.4(2) . . ?
C2 N2 C3 110.7(2) . . ?
C2 N2 C8 122.8(2) . . ?
C3 N2 C8 126.5(2) . . ?
N1 C1 P 120.97(17) . . ?
C3 C1 P 132.03(19) . . ?
C3 C1 N1 107.0(2) . . ?
N1 C2 S 128.0(2) . . ?
N2 C2 S 126.8(2) . . ?
N2 C2 N1 105.1(2) . . ?
N2 C3 P 121.58(17) . 3_656 ?
C1 C3 P 131.75(19) . 3_656 ?
C1 C3 N2 106.6(2) . . ?
N1 C4 C5 111.7(2) . . ?
C6 C5 C4 113.3(2) . . ?
C5 C6 C7 111.9(2) . . ?
N2 C8 C9 112.7(2) . . ?
C8 C9 C10 110.8(3) . . ?
C11 C10 C9 113.5(3) . . ?
C13 C12 Se 120.9(2) . . ?
C13 C12 C17 119.9(3) . . ?
C17 C12 Se 119.1(2) . . ?
C12 C13 C14 120.0(3) . . ?
C15 C14 C13 119.8(3) . . ?
C14 C15 C16 120.7(3) . . ?
C15 C16 C17 120.0(3) . . ?
C16 C17 C12 119.6(3) . . ?
C12' Se' P' 99.63(8) . . ?
C1' P' Se' 100.99(9) . . ?
C3' P' Se' 100.02(8) 3_576 . ?
C3' P' C1' 96.45(11) 3_576 . ?
C1' N1' C4' 125.9(2) . . ?
C2' N1' C1' 110.6(2) . . ?
C2' N1' C4' 123.5(2) . . ?
C2' N2' C3' 110.6(2) . . ?
C2' N2' C8' 123.6(2) . . ?
C3' N2' C8' 125.8(2) . . ?
N1' C1' P' 120.97(18) . . ?
C3' C1' P' 132.09(19) . . ?
C3' C1' N1' 106.9(2) . . ?
N1' C2' S' 127.3(2) . . ?
N2' C2' S' 127.6(2) . . ?
N2' C2' N1' 105.1(2) . . ?
N2' C3' P' 121.66(18) . 3_576 ?
C1' C3' P' 131.45(19) . 3_576 ?
C1' C3' N2' 106.9(2) . . ?
N1' C4' C5' 113.5(2) . . ?
C6' C5' C4' 111.8(2) . . ?
C5' C6' C7' 112.3(2) . . ?
N2' C8' C9' 113.1(2) . . ?
C10' C9' C8' 112.3(2) . . ?
C11' C10' C9' 113.8(3) . . ?
C13' C12' Se' 121.0(2) . . ?
C13' C12' C17' 120.1(3) . . ?
C17' C12' Se' 118.9(2) . . ?
C12' C13' C14' 119.4(3) . . ?
C15' C14' C13' 120.4(3) . . ?
C16' C15' C14' 119.9(3) . . ?
C17' C16' C15' 120.2(3) . . ?
C16' C17' C12' 120.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#END---------------------------------------------------------------------------
