# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
# 
#######################################################################

data_fg511
_database_code_depnum_ccdc_archive 'CCDC 1819730'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H48 N2 O2 P2 Se2'
_chemical_formula_iupac          ?
_chemical_formula_weight         664.54

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.7455(9)
_cell_length_b                   10.8723(9)
_cell_length_c                   13.5836(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.542(4)
_cell_angle_gamma                90
_cell_volume                     1495.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5821
_cell_measurement_theta_min      2.4578
_cell_measurement_theta_max      27.9692
_cell_measurement_temperature    153.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.220
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688

_exptl_absorpt_coefficient_mu    2.607
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_T_max  0.60

_exptl_special_details           
;
;

_diffrn_ambient_temperature      153.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            21674
_diffrn_reflns_av_R_equivalents  0.1484
_diffrn_reflns_av_unetI/netI     0.1261
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             4140
_reflns_number_gt                2672
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0924
_refine_ls_wR_factor_gt          0.2277
_refine_ls_wR_factor_ref         0.2428
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.140
_refine_ls_number_reflns         4140
_refine_ls_number_parameters     223
_refine_ls_number_restraints     180
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+23.4947P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.848
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5122(8) 0.5121(8) 0.2426(7) 0.0249(18) Uani d . . . 1 . .
C C2 0.3687(9) 0.4956(9) 0.2354(8) 0.035(2) Uani d . . . 1 . .
H H2A 0.3519 0.5428 0.2911 0.053 Uiso calc U . R 1 . .
H H2B 0.3513 0.4083 0.2432 0.053 Uiso calc U . R 1 . .
H H2C 0.3107 0.5251 0.1674 0.053 Uiso calc U . R 1 . .
C C3 0.6074(10) 0.4528(9) 0.3424(8) 0.037(2) Uani d . . . 1 . .
H H3A 0.6986 0.4641 0.3441 0.055 Uiso calc U . R 1 . .
H H3B 0.5881 0.3648 0.3427 0.055 Uiso calc U . R 1 . .
H H3C 0.5961 0.4919 0.4039 0.055 Uiso calc U . R 1 . .
C C4 0.5334(10) 0.4546(9) 0.1469(8) 0.033(2) Uani d . . . 1 . .
H H4A 0.4691 0.4886 0.0833 0.05 Uiso calc U . R 1 . .
H H4B 0.5218 0.3653 0.1482 0.05 Uiso calc U . R 1 . .
H H4C 0.6231 0.473 0.1477 0.05 Uiso calc U . R 1 . .
C C5 0.8171(10) 0.75 0.5097(8) 0.015(2) Uani d T P S 1 . .
C C6 0.9578(10) 0.75 0.4998(9) 0.025(3) Uani d T P S 1 . .
H H6A 0.9693 0.6762 0.4611 0.03 Uiso calc U P R 0.5 . .
H H6B 0.9693 0.8238 0.4611 0.03 Uiso calc U P R 0.5 . .
C C7 1.0601(11) 0.75 0.6097(9) 0.024(3) Uani d T P S 1 . .
H H7 1.1509 0.75 0.6047 0.029 Uiso calc U P R 1 . .
C C8 1.0426(8) 0.8631(9) 0.6686(7) 0.0271(19) Uani d . . . 1 . .
H H8A 1.0557 0.9379 0.6317 0.033 Uiso calc U . R 1 . .
H H8B 1.1095 0.8632 0.7395 0.033 Uiso calc U . R 1 . .
C C9 0.9031(8) 0.8645(8) 0.6770(6) 0.0235(18) Uani d . . . 1 . .
H H9 0.8921 0.94 0.7154 0.028 Uiso calc U . R 1 . .
C C10 0.7987(8) 0.8637(8) 0.5673(6) 0.0203(17) Uani d . . . 1 . .
H H10A 0.7091 0.8639 0.5728 0.024 Uiso calc U . R 1 . .
H H10B 0.8081 0.9382 0.5285 0.024 Uiso calc U . R 1 . .
C C11 0.8863(13) 0.75 0.7370(10) 0.032(3) Uani d T P S 1 . .
H H11A 0.9531 0.75 0.8078 0.038 Uiso calc U P R 1 . .
H H11B 0.7975 0.75 0.744 0.038 Uiso calc U P R 1 . .
C C12 0.7509(10) 0.75 0.1092(8) 0.0182(17) Uani d TU P S 1 . .
C C13 0.8300(14) 0.8234(15) 0.2037(11) 0.018(2) Uani d U P . 0.5 A -1
H H13A 0.8197 0.787 0.2674 0.022 Uiso calc U P R 0.5 A -1
H H13B 0.7967 0.909 0.1971 0.022 Uiso calc U P R 0.5 A -1
C C14 0.7686(15) 0.8134(16) 0.0082(12) 0.020(2) Uani d U P . 0.5 A -1
H H14A 0.7144 0.7701 -0.0559 0.024 Uiso calc U P R 0.5 A -1
H H14B 0.7398 0.9004 0.0033 0.024 Uiso calc U P R 0.5 A -1
C C15 0.7976(14) 0.6208(15) 0.1157(12) 0.018(2) Uani d U P . 0.5 A -1
H H15A 0.7449 0.5757 0.0521 0.021 Uiso calc U P R 0.5 A -1
H H15B 0.7847 0.5801 0.1768 0.021 Uiso calc U P R 0.5 A -1
C C16 0.9796(17) 0.8233(19) 0.2135(15) 0.021(2) Uani d U P . 0.5 A -1
H H16 1.0323 0.8706 0.2769 0.025 Uiso calc U P R 0.5 A -1
C C17 0.9957(18) 0.8798(18) 0.1165(14) 0.023(3) Uani d U P . 0.5 A -1
H H17A 1.0903 0.88 0.123 0.028 Uiso calc U P R 0.5 A -1
H H17B 0.9644 0.966 0.1093 0.028 Uiso calc U P R 0.5 A -1
C C18 0.9163(17) 0.8061(19) 0.0193(14) 0.022(3) Uani d U P . 0.5 A -1
H H18 0.9292 0.8434 -0.0439 0.026 Uiso calc U P R 0.5 A -1
C C19 0.9615(18) 0.6730(19) 0.0289(15) 0.024(3) Uani d U P . 0.5 A -1
H H19A 1.0552 0.669 0.0332 0.028 Uiso calc U P R 0.5 A -1
H H19B 0.9083 0.6264 -0.0336 0.028 Uiso calc U P R 0.5 A -1
C C20 0.9460(17) 0.6157(17) 0.1264(14) 0.021(2) Uani d U P . 0.5 A -1
H H20 0.9774 0.5285 0.1338 0.025 Uiso calc U P R 0.5 A -1
C C21 1.0259(17) 0.6909(18) 0.2225(15) 0.022(3) Uani d U P . 0.5 A -1
H H21A 1.0163 0.6537 0.2861 0.026 Uiso calc U P R 0.5 A -1
H H21B 1.1206 0.6885 0.2295 0.026 Uiso calc U P R 0.5 A -1
N N1 0.5470(6) 0.6457(6) 0.2438(5) 0.0164(13) Uani d . . . 1 . .
O O1 0.7269(8) 0.75 0.4008(6) 0.029(2) Uani d T P S 1 . .
O O2 0.6069(7) 0.75 0.0841(6) 0.0198(16) Uani d TU P S 1 A .
P P1 0.5731(3) 0.75 0.3411(2) 0.0152(6) Uani d T P S 1 A .
P P2 0.5072(3) 0.75 0.1457(2) 0.0155(6) Uani d T P S 1 . .
Se Se1 0.45547(12) 0.75 0.43548(10) 0.0253(3) Uani d T P S 1 . .
Se Se2 0.31844(12) 0.75 0.03441(10) 0.0318(4) Uani d T P S 1 A .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.499(10) ?
C1 C2 . 1.522(12) ?
C1 C4 . 1.527(12) ?
C1 C3 . 1.540(14) ?
C5 O1 . 1.473(12) ?
C5 C10 . 1.511(10) ?
C5 C10 4_575 1.511(10) ?
C5 C6 . 1.562(15) ?
C6 C7 . 1.530(16) ?
C7 C8 4_575 1.513(11) ?
C7 C8 . 1.513(11) ?
C8 C9 . 1.541(12) ?
C9 C11 . 1.531(11) ?
C9 C10 . 1.537(10) ?
C11 C9 4_575 1.531(11) ?
C12 O2 . 1.469(13) ?
C12 C15 . 1.484(16) ?
C12 C13 . 1.509(18) ?
C12 C14 . 1.603(17) ?
C13 C16 . 1.57(2) ?
C14 C18 . 1.54(2) ?
C15 C20 . 1.55(2) ?
C16 C21 . 1.51(2) ?
C16 C17 . 1.52(3) ?
C17 C18 . 1.54(3) ?
C18 C19 . 1.52(2) ?
C19 C20 . 1.52(2) ?
C20 C21 . 1.54(3) ?
N1 P2 . 1.691(7) ?
N1 P1 . 1.693(7) ?
O1 P1 . 1.579(9) ?
O2 P2 . 1.565(8) ?
P1 N1 4_575 1.693(7) ?
P1 Se1 . 2.079(3) ?
P1 P2 . 2.508(4) ?
P2 N1 4_575 1.691(7) ?
P2 Se2 . 2.085(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 111.0(7) ?
N1 C1 C4 . . 107.3(7) ?
C2 C1 C4 . . 109.5(7) ?
N1 C1 C3 . . 107.9(7) ?
C2 C1 C3 . . 111.5(8) ?
C4 C1 C3 . . 109.5(8) ?
O1 C5 C10 . . 111.3(5) ?
O1 C5 C10 . 4_575 111.3(6) ?
C10 C5 C10 . 4_575 109.8(9) ?
O1 C5 C6 . . 104.1(8) ?
C10 C5 C6 . . 110.0(6) ?
C10 C5 C6 4_575 . 110.0(6) ?
C7 C6 C5 . . 108.5(9) ?
C8 C7 C8 4_575 . 108.8(10) ?
C8 C7 C6 4_575 . 109.9(6) ?
C8 C7 C6 . . 109.9(6) ?
C7 C8 C9 . . 110.1(8) ?
C11 C9 C10 . . 109.5(8) ?
C11 C9 C8 . . 108.8(8) ?
C10 C9 C8 . . 109.9(7) ?
C5 C10 C9 . . 109.1(7) ?
C9 C11 C9 4_575 . 108.8(10) ?
O2 C12 C15 . . 108.8(7) ?
O2 C12 C13 . . 116.6(9) ?
C15 C12 C13 . . 111.5(11) ?
O2 C12 C14 . . 102.6(8) ?
C15 C12 C14 . . 108.9(10) ?
C13 C12 C14 . . 107.8(9) ?
C12 C13 C16 . . 110.0(13) ?
C18 C14 C12 . . 107.9(11) ?
C12 C15 C20 . . 110.9(13) ?
C21 C16 C17 . . 109.0(18) ?
C21 C16 C13 . . 107.9(14) ?
C17 C16 C13 . . 109.8(14) ?
C16 C17 C18 . . 110.1(15) ?
C19 C18 C17 . . 110.7(16) ?
C19 C18 C14 . . 110.3(13) ?
C17 C18 C14 . . 108.3(15) ?
C18 C19 C20 . . 109.9(17) ?
C19 C20 C21 . . 109.2(15) ?
C19 C20 C15 . . 108.2(13) ?
C21 C20 C15 . . 108.9(15) ?
C16 C21 C20 . . 111.3(16) ?
C1 N1 P2 . . 130.2(6) ?
C1 N1 P1 . . 129.2(5) ?
P2 N1 P1 . . 95.7(3) ?
C5 O1 P1 . . 137.7(7) ?
C12 O2 P2 . . 137.0(7) ?
O1 P1 N1 . 4_575 105.8(3) ?
O1 P1 N1 . . 105.8(3) ?
N1 P1 N1 4_575 . 84.1(4) ?
O1 P1 Se1 . . 115.6(3) ?
N1 P1 Se1 4_575 . 120.4(2) ?
N1 P1 Se1 . . 120.4(2) ?
O1 P1 P2 . . 114.8(3) ?
N1 P1 P2 4_575 . 42.1(2) ?
N1 P1 P2 . . 42.1(2) ?
Se1 P1 P2 . . 129.63(14) ?
O2 P2 N1 . . 112.6(3) ?
O2 P2 N1 . 4_575 112.6(3) ?
N1 P2 N1 . 4_575 84.2(5) ?
O2 P2 Se2 . . 106.6(3) ?
N1 P2 Se2 . . 119.9(2) ?
N1 P2 Se2 4_575 . 119.9(2) ?
O2 P2 P1 . . 124.4(3) ?
N1 P2 P1 . . 42.2(2) ?
N1 P2 P1 4_575 . 42.2(2) ?
Se2 P2 P1 . . 128.97(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_fg527
_database_code_depnum_ccdc_archive 'CCDC 1819731'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H48 N2 O2 P2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         570.74

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.8615(11)
_cell_length_b                   6.9081(5)
_cell_length_c                   26.3622(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.360(2)
_cell_angle_gamma                90
_cell_volume                     2880.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5131
_cell_measurement_theta_min      2.5704
_cell_measurement_theta_max      28.0951
_cell_measurement_temperature    153.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232

_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      153.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            29542
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_full        28.85
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       35

_refine_special_details          
;
;

_reflns_number_total             7507
_reflns_number_gt                5996
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1263
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_number_reflns         7507
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+0.8124P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.31908(11) 0.2608(3) 0.51350(7) 0.0152(4) Uani d . . . 1 . .
C C2 0.40036(13) 0.1418(3) 0.51562(8) 0.0233(4) Uani d . . . 1 . .
H H2A 0.449 0.227 0.5235 0.035 Uiso calc U . R 1 . .
H H2B 0.4056 0.0794 0.4826 0.035 Uiso calc U . R 1 . .
H H2C 0.3986 0.0426 0.5421 0.035 Uiso calc U . R 1 . .
C C3 0.32267(14) 0.4228(3) 0.47431(8) 0.0258(5) Uani d . . . 1 . .
H H3A 0.2702 0.498 0.4732 0.039 Uiso calc U . R 1 . .
H H3B 0.3294 0.3667 0.4407 0.039 Uiso calc U . R 1 . .
H H3C 0.3707 0.5078 0.4839 0.039 Uiso calc U . R 1 . .
C C4 0.24317(14) 0.1299(3) 0.50049(8) 0.0255(5) Uani d . . . 1 . .
H H4A 0.2401 0.0313 0.527 0.038 Uiso calc U . R 1 . .
H H4B 0.2493 0.0667 0.4677 0.038 Uiso calc U . R 1 . .
H H4C 0.1913 0.2076 0.4984 0.038 Uiso calc U . R 1 . .
C C5 0.29129(11) 0.6784(3) 0.67491(7) 0.0132(4) Uani d . . . 1 . .
C C6 0.29516(12) 0.8793(3) 0.65085(8) 0.0168(4) Uani d . . . 1 . .
H H6A 0.3493 0.895 0.6357 0.025 Uiso calc U . R 1 . .
H H6B 0.29 0.9784 0.677 0.025 Uiso calc U . R 1 . .
H H6C 0.2487 0.8934 0.6244 0.025 Uiso calc U . R 1 . .
C C7 0.20849(12) 0.6487(3) 0.69952(7) 0.0180(4) Uani d . . . 1 . .
H H7A 0.1609 0.6694 0.6741 0.027 Uiso calc U . R 1 . .
H H7B 0.2049 0.7411 0.7275 0.027 Uiso calc U . R 1 . .
H H7C 0.2063 0.5164 0.7128 0.027 Uiso calc U . R 1 . .
C C8 0.36509(12) 0.6521(3) 0.71521(7) 0.0173(4) Uani d . . . 1 . .
H H8A 0.3647 0.5197 0.7285 0.026 Uiso calc U . R 1 . .
H H8B 0.3593 0.744 0.7431 0.026 Uiso calc U . R 1 . .
H H8C 0.4185 0.6759 0.6999 0.026 Uiso calc U . R 1 . .
C C9 0.51681(11) 0.2446(3) 0.65860(7) 0.0131(4) Uani d . . . 1 . .
C C10 0.57021(12) 0.2065(3) 0.61437(7) 0.0181(4) Uani d . . . 1 . .
H H10A 0.5717 0.3233 0.5927 0.022 Uiso calc U . R 1 . .
H H10B 0.5456 0.0989 0.5933 0.022 Uiso calc U . R 1 . .
C C11 0.66045(12) 0.1534(3) 0.63566(8) 0.0226(4) Uani d . . . 1 . .
H H11 0.6965 0.1301 0.6068 0.027 Uiso calc U . R 1 . .
C C12 0.65730(13) -0.0317(3) 0.66778(9) 0.0265(5) Uani d . . . 1 . .
H H12A 0.6333 -0.1394 0.6465 0.032 Uiso calc U . R 1 . .
H H12B 0.7151 -0.0683 0.6811 0.032 Uiso calc U . R 1 . .
C C13 0.60204(13) 0.0060(3) 0.71197(8) 0.0229(4) Uani d . . . 1 . .
H H13 0.5993 -0.114 0.733 0.028 Uiso calc U . R 1 . .
C C14 0.51227(12) 0.0612(3) 0.69048(8) 0.0197(4) Uani d . . . 1 . .
H H14A 0.4875 -0.0456 0.6692 0.024 Uiso calc U . R 1 . .
H H14B 0.4757 0.0836 0.7187 0.024 Uiso calc U . R 1 . .
C C15 0.55288(12) 0.4098(3) 0.69196(8) 0.0167(4) Uani d . . . 1 . .
H H15A 0.5169 0.4319 0.7205 0.02 Uiso calc U . R 1 . .
H H15B 0.5541 0.5304 0.6718 0.02 Uiso calc U . R 1 . .
C C16 0.64305(12) 0.3553(3) 0.71272(8) 0.0202(4) Uani d . . . 1 . .
H H16 0.6677 0.4636 0.7342 0.024 Uiso calc U . R 1 . .
C C17 0.63994(13) 0.1714(3) 0.74516(8) 0.0248(5) Uani d . . . 1 . .
H H17A 0.6977 0.1364 0.759 0.03 Uiso calc U . R 1 . .
H H17B 0.6049 0.1944 0.7741 0.03 Uiso calc U . R 1 . .
C C18 0.69770(12) 0.3205(3) 0.66828(9) 0.0249(5) Uani d . . . 1 . .
H H18A 0.7562 0.2884 0.6814 0.03 Uiso calc U . R 1 . .
H H18B 0.6996 0.4392 0.6474 0.03 Uiso calc U . R 1 . .
C C19 0.08146(11) 0.2334(3) 0.61232(7) 0.0125(4) Uani d . . . 1 . .
C C20 0.04152(11) 0.2021(3) 0.55841(7) 0.0163(4) Uani d . . . 1 . .
H H20A 0.0733 0.1017 0.541 0.02 Uiso calc U . R 1 . .
H H20B 0.0435 0.3238 0.5387 0.02 Uiso calc U . R 1 . .
C C21 -0.05090(12) 0.1376(3) 0.56140(7) 0.0184(4) Uani d . . . 1 . .
H H21 -0.0776 0.118 0.5262 0.022 Uiso calc U . R 1 . .
C C22 -0.05369(13) -0.0533(3) 0.59096(8) 0.0210(4) Uani d . . . 1 . .
H H22A -0.113 -0.0956 0.5926 0.025 Uiso calc U . R 1 . .
H H22B -0.0229 -0.1552 0.5735 0.025 Uiso calc U . R 1 . .
C C23 -0.01258(12) -0.0222(3) 0.64473(8) 0.0180(4) Uani d . . . 1 . .
H H23 -0.0137 -0.1461 0.6643 0.022 Uiso calc U . R 1 . .
C C24 0.07944(11) 0.0428(3) 0.64135(7) 0.0145(4) Uani d . . . 1 . .
H H24A 0.1071 0.0596 0.676 0.017 Uiso calc U . R 1 . .
H H24B 0.1108 -0.0575 0.6237 0.017 Uiso calc U . R 1 . .
C C25 0.03369(11) 0.3893(3) 0.63979(7) 0.0155(4) Uani d . . . 1 . .
H H25A 0.0358 0.5137 0.6213 0.019 Uiso calc U . R 1 . .
H H25B 0.0602 0.4082 0.6747 0.019 Uiso calc U . R 1 . .
C C26 -0.05872(12) 0.3238(3) 0.64202(8) 0.0190(4) Uani d . . . 1 . .
H H26 -0.0907 0.4251 0.6597 0.023 Uiso calc U . R 1 . .
C C27 -0.09932(12) 0.2952(3) 0.58792(8) 0.0214(4) Uani d . . . 1 . .
H H27A -0.1592 0.2566 0.5892 0.026 Uiso calc U . R 1 . .
H H27B -0.0975 0.418 0.5687 0.026 Uiso calc U . R 1 . .
C C28 -0.06090(12) 0.1335(3) 0.67171(8) 0.0204(4) Uani d . . . 1 . .
H H28A -0.0348 0.1525 0.7067 0.025 Uiso calc U . R 1 . .
H H28B -0.1202 0.092 0.674 0.025 Uiso calc U . R 1 . .
N N1 0.31018(9) 0.3422(2) 0.56548(6) 0.0114(3) Uani d . . . 1 . .
N N2 0.29790(9) 0.5229(2) 0.63596(6) 0.0111(3) Uani d . . . 1 . .
O O1 0.42673(8) 0.28334(18) 0.64066(5) 0.0136(3) Uani d . . . 1 . .
O O2 0.17338(8) 0.27849(18) 0.61353(5) 0.0136(3) Uani d . . . 1 . .
P P1 0.38294(3) 0.44816(6) 0.60644(2) 0.01088(11) Uani d . . . 1 . .
P P2 0.22573(3) 0.44528(7) 0.59002(2) 0.01077(11) Uani d . . . 1 . .
S S1 0.45824(3) 0.63856(7) 0.58115(2) 0.01844(12) Uani d . . . 1 . .
S S2 0.15931(3) 0.63327(7) 0.55032(2) 0.01762(12) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.498(2) ?
C1 C4 . 1.524(3) ?
C1 C2 . 1.526(3) ?
C1 C3 . 1.527(3) ?
C5 N2 . 1.495(2) ?
C5 C7 . 1.522(3) ?
C5 C6 . 1.529(3) ?
C5 C8 . 1.531(2) ?
C9 O1 . 1.494(2) ?
C9 C10 . 1.515(3) ?
C9 C15 . 1.525(3) ?
C9 C14 . 1.525(3) ?
C10 C11 . 1.541(3) ?
C11 C18 . 1.531(3) ?
C11 C12 . 1.537(3) ?
C12 C13 . 1.532(3) ?
C13 C17 . 1.534(3) ?
C13 C14 . 1.540(3) ?
C15 C16 . 1.539(3) ?
C16 C18 . 1.528(3) ?
C16 C17 . 1.534(3) ?
C19 O2 . 1.489(2) ?
C19 C24 . 1.525(2) ?
C19 C20 . 1.527(2) ?
C19 C25 . 1.530(2) ?
C20 C21 . 1.540(3) ?
C21 C27 . 1.532(3) ?
C21 C22 . 1.534(3) ?
C22 C23 . 1.530(3) ?
C23 C28 . 1.527(3) ?
C23 C24 . 1.536(3) ?
C25 C26 . 1.539(3) ?
C26 C27 . 1.532(3) ?
C26 C28 . 1.532(3) ?
N1 P1 . 1.6863(15) ?
N1 P2 . 1.6886(15) ?
N2 P1 . 1.6886(15) ?
N2 P2 . 1.6893(15) ?
O1 P1 . 1.5804(13) ?
O2 P2 . 1.5746(13) ?
P1 S1 . 1.9293(7) ?
P1 P2 . 2.4983(7) ?
P2 S2 . 1.9299(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C4 . . 107.51(15) ?
N1 C1 C2 . . 107.87(15) ?
C4 C1 C2 . . 109.84(17) ?
N1 C1 C3 . . 110.78(16) ?
C4 C1 C3 . . 110.61(17) ?
C2 C1 C3 . . 110.16(16) ?
N2 C5 C7 . . 107.67(14) ?
N2 C5 C6 . . 111.11(15) ?
C7 C5 C6 . . 111.24(15) ?
N2 C5 C8 . . 107.56(14) ?
C7 C5 C8 . . 109.10(16) ?
C6 C5 C8 . . 110.05(15) ?
O1 C9 C10 . . 111.38(15) ?
O1 C9 C15 . . 110.88(14) ?
C10 C9 C15 . . 111.50(15) ?
O1 C9 C14 . . 103.82(14) ?
C10 C9 C14 . . 109.40(16) ?
C15 C9 C14 . . 109.57(16) ?
C9 C10 C11 . . 108.61(16) ?
C18 C11 C12 . . 110.18(18) ?
C18 C11 C10 . . 109.47(16) ?
C12 C11 C10 . . 109.30(17) ?
C13 C12 C11 . . 108.79(17) ?
C12 C13 C17 . . 109.76(17) ?
C12 C13 C14 . . 109.20(18) ?
C17 C13 C14 . . 109.66(17) ?
C9 C14 C13 . . 109.13(16) ?
C9 C15 C16 . . 108.67(15) ?
C18 C16 C17 . . 109.93(17) ?
C18 C16 C15 . . 109.38(17) ?
C17 C16 C15 . . 109.41(17) ?
C13 C17 C16 . . 109.07(17) ?
C16 C18 C11 . . 109.40(16) ?
O2 C19 C24 . . 103.17(13) ?
O2 C19 C20 . . 112.70(14) ?
C24 C19 C20 . . 108.77(15) ?
O2 C19 C25 . . 111.22(14) ?
C24 C19 C25 . . 109.88(15) ?
C20 C19 C25 . . 110.79(15) ?
C19 C20 C21 . . 108.82(15) ?
C27 C21 C22 . . 110.15(17) ?
C27 C21 C20 . . 109.26(16) ?
C22 C21 C20 . . 109.82(16) ?
C23 C22 C21 . . 108.87(16) ?
C28 C23 C22 . . 109.69(16) ?
C28 C23 C24 . . 109.52(16) ?
C22 C23 C24 . . 109.10(16) ?
C19 C24 C23 . . 109.74(15) ?
C19 C25 C26 . . 108.58(15) ?
C27 C26 C28 . . 109.91(17) ?
C27 C26 C25 . . 109.66(16) ?
C28 C26 C25 . . 109.27(16) ?
C21 C27 C26 . . 109.07(15) ?
C23 C28 C26 . . 109.55(16) ?
C1 N1 P1 . . 129.88(12) ?
C1 N1 P2 . . 129.90(12) ?
P1 N1 P2 . . 95.51(8) ?
C5 N2 P1 . . 129.52(12) ?
C5 N2 P2 . . 129.89(12) ?
P1 N2 P2 . . 95.40(8) ?
C9 O1 P1 . . 132.65(11) ?
C19 O2 P2 . . 133.59(11) ?
O1 P1 N1 . . 107.61(7) ?
O1 P1 N2 . . 106.80(7) ?
N1 P1 N2 . . 84.03(7) ?
O1 P1 S1 . . 115.58(5) ?
N1 P1 S1 . . 119.09(6) ?
N2 P1 S1 . . 119.21(6) ?
O1 P1 P2 . . 118.86(5) ?
N1 P1 P2 . . 42.28(5) ?
N2 P1 P2 . . 42.31(5) ?
S1 P1 P2 . . 125.56(3) ?
O2 P2 N1 . . 107.44(7) ?
O2 P2 N2 . . 107.40(7) ?
N1 P2 N2 . . 83.94(7) ?
O2 P2 S2 . . 115.05(5) ?
N1 P2 S2 . . 119.49(6) ?
N2 P2 S2 . . 119.17(6) ?
O2 P2 P1 . . 119.14(5) ?
N1 P2 P1 . . 42.21(5) ?
N2 P2 P1 . . 42.29(5) ?
S2 P2 P1 . . 125.81(3) ?

####################################################################### 
# 
# 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_fg679m
_database_code_depnum_ccdc_archive 'CCDC 1819732'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H36 N6 O2 P2 Se2'
_chemical_formula_iupac          ?
_chemical_formula_weight         660.45
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   21.6603(6)
_cell_length_b                   9.7970(3)
_cell_length_c                   13.9906(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2968.89(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6262
_cell_measurement_theta_min      2.7067
_cell_measurement_theta_max      30.3558
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344

_exptl_absorpt_coefficient_mu    2.630
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.82

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            23446
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_full        30.50
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             7914
_reflns_number_gt                6321
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0693
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_number_reflns         7914
_refine_ls_number_parameters     335
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2204 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(6)

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'
Se Se -0.0929 2.2259 '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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5861(2) 0.8809(5) 0.6851(3) 0.0141(9) Uani d . . . 1 . .
C C2 0.5896(2) 1.0309(5) 0.7162(3) 0.0211(10) Uani d . . . 1 . .
H H2A 0.6315 1.0652 0.7059 0.032 Uiso calc U . R 1 . .
H H2B 0.579 1.0383 0.7841 0.032 Uiso calc U . R 1 . .
H H2C 0.5604 1.085 0.6783 0.032 Uiso calc U . R 1 . .
C C3 0.6332(2) 0.7967(5) 0.7410(3) 0.0239(10) Uani d . . . 1 . .
H H3A 0.6311 0.7013 0.7203 0.036 Uiso calc U . R 1 . .
H H3B 0.6239 0.8023 0.8095 0.036 Uiso calc U . R 1 . .
H H3C 0.6747 0.8326 0.7292 0.036 Uiso calc U . R 1 . .
C C4 0.5217(2) 0.8240(5) 0.7020(3) 0.0195(10) Uani d . . . 1 . .
H H4A 0.4914 0.8801 0.6679 0.029 Uiso calc U . R 1 . .
H H4B 0.5125 0.8252 0.7706 0.029 Uiso calc U . R 1 . .
H H4C 0.5196 0.73 0.6783 0.029 Uiso calc U . R 1 . .
C C5 0.6385(2) 0.9166(4) 0.3228(3) 0.0169(9) Uani d . . . 1 . .
C C6 0.6441(2) 1.0712(4) 0.3100(3) 0.0231(10) Uani d . . . 1 . .
H H6A 0.6049 1.1148 0.3272 0.035 Uiso calc U . R 1 . .
H H6B 0.6539 1.0918 0.2431 0.035 Uiso calc U . R 1 . .
H H6C 0.677 1.1061 0.3513 0.035 Uiso calc U . R 1 . .
C C7 0.6997(2) 0.8485(5) 0.2981(3) 0.0231(10) Uani d . . . 1 . .
H H7A 0.7327 0.8881 0.3374 0.035 Uiso calc U . R 1 . .
H H7B 0.709 0.8634 0.2304 0.035 Uiso calc U . R 1 . .
H H7C 0.6969 0.7503 0.3108 0.035 Uiso calc U . R 1 . .
C C8 0.5872(2) 0.8604(5) 0.2597(3) 0.0210(10) Uani d . . . 1 . .
H H8A 0.5862 0.7607 0.2649 0.031 Uiso calc U . R 1 . .
H H8B 0.5948 0.8865 0.1932 0.031 Uiso calc U . R 1 . .
H H8C 0.5474 0.8979 0.2805 0.031 Uiso calc U . R 1 . .
C C9 0.76022(17) 0.6786(3) 0.5487(3) 0.0132(7) Uani d . . . 1 . .
C C10 0.7724(2) 0.5806(4) 0.6182(3) 0.0162(9) Uani d . . . 1 . .
H H10 0.7393 0.542 0.6536 0.019 Uiso calc U . R 1 . .
C C11 0.8323(2) 0.5390(4) 0.6363(3) 0.0183(9) Uani d . . . 1 . .
H H11 0.8404 0.4724 0.6841 0.022 Uiso calc U . R 1 . .
C C12 0.8804(2) 0.5950(4) 0.5842(3) 0.0173(9) Uani d . . . 1 . .
C C13 0.9436(2) 0.5560(4) 0.6035(3) 0.0196(10) Uani d . . . 1 . .
C C14 0.86824(19) 0.6908(5) 0.5140(3) 0.0184(10) Uani d . . . 1 . .
H H14 0.9014 0.7281 0.4781 0.022 Uiso calc U . R 1 . .
C C15 0.80875(18) 0.7328(4) 0.4954(3) 0.0173(9) Uani d . . . 1 . .
H H15 0.8009 0.7982 0.4467 0.021 Uiso calc U . R 1 . .
C C16 0.45792(19) 0.7187(4) 0.4345(3) 0.0141(8) Uani d . . . 1 . .
C C17 0.40955(18) 0.7647(4) 0.4915(3) 0.0188(9) Uani d . . . 1 . .
H H17 0.4179 0.8231 0.5442 0.023 Uiso calc U . R 1 . .
C C18 0.34937(18) 0.7259(4) 0.4721(3) 0.0197(9) Uani d . . . 1 . .
H H18 0.3166 0.7576 0.5114 0.024 Uiso calc U . R 1 . .
C C19 0.3370(2) 0.6404(4) 0.3951(3) 0.0188(9) Uani d . . . 1 . .
C C20 0.2746(2) 0.5948(5) 0.3763(3) 0.0225(10) Uani d . . . 1 . .
C C21 0.3850(2) 0.5952(5) 0.3369(3) 0.0210(10) Uani d . . . 1 . .
H H21 0.3767 0.5375 0.2839 0.025 Uiso calc U . R 1 . .
C C22 0.4448(2) 0.6350(5) 0.3567(3) 0.0195(9) Uani d . . . 1 . .
H H22 0.4774 0.6048 0.3166 0.023 Uiso calc U . R 1 . .
C C23 0.1457(2) 0.6470(5) 0.5879(4) 0.0305(12) Uani d . . . 1 . .
H H23A 0.1095 0.7058 0.5793 0.046 Uiso calc U . R 1 . .
H H23B 0.1718 0.6518 0.5308 0.046 Uiso calc U . R 1 . .
H H23C 0.1693 0.6779 0.6436 0.046 Uiso calc U . R 1 . .
C C24 0.5705(3) 0.4058(5) 0.3638(4) 0.0349(13) Uani d . . . 1 . .
H H24A 0.6002 0.3396 0.3893 0.052 Uiso calc U . R 1 . .
H H24B 0.5611 0.3833 0.2971 0.052 Uiso calc U . R 1 . .
H H24C 0.5325 0.4027 0.4017 0.052 Uiso calc U . R 1 . .
N N1 0.60066(15) 0.8659(3) 0.5809(2) 0.0112(7) Uani d . . . 1 . .
N N2 0.62341(15) 0.8840(3) 0.4248(2) 0.0117(7) Uani d . . . 1 . .
N N3 0.69823(15) 0.7176(3) 0.5327(2) 0.0160(8) Uani d . . . 1 . .
H H3 0.6717 0.65 0.5271 0.019 Uiso calc U . R 1 . .
N N4 0.99422(18) 0.5287(4) 0.6182(3) 0.0268(9) Uani d . . . 1 . .
N N5 0.52015(15) 0.7478(4) 0.4541(2) 0.0158(8) Uani d . . . 1 . .
H H5 0.5448 0.6766 0.4498 0.019 Uiso calc U . R 1 . .
N N6 0.22536(19) 0.5568(4) 0.3618(3) 0.0301(10) Uani d . . . 1 . .
O O1 0.12584(14) 0.5080(3) 0.6026(3) 0.0262(7) Uani d . . . 1 . .
H H1 0.0872 0.504 0.5993 0.039 Uiso calc U . R 1 . .
O O2 0.59615(15) 0.5383(3) 0.3687(3) 0.0263(8) Uani d . . . 1 . .
H H2 0.6347 0.5325 0.374 0.039 Uiso calc U . R 1 . .
P P1 0.66842(5) 0.87314(11) 0.52304(7) 0.0119(2) Uani d . . . 1 . .
P P2 0.55571(4) 0.89093(9) 0.48375(8) 0.01193(19) Uani d . . . 1 . .
Se Se1 0.73212(2) 1.02625(4) 0.55054(3) 0.01999(10) Uani d . . . 1 . .
Se Se2 0.49887(2) 1.06183(4) 0.48005(4) 0.01722(9) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.500(5) ?
C1 C4 . 1.521(6) ?
C1 C3 . 1.527(6) ?
C1 C2 . 1.534(6) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 N2 . 1.498(5) ?
C5 C8 . 1.522(6) ?
C5 C7 . 1.525(6) ?
C5 C6 . 1.530(6) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C10 . 1.392(6) ?
C9 C15 . 1.394(6) ?
C9 N3 . 1.414(5) ?
C10 C11 . 1.383(6) ?
C10 H10 . 0.95 ?
C11 C12 . 1.385(6) ?
C11 H11 . 0.95 ?
C12 C14 . 1.384(6) ?
C12 C13 . 1.447(6) ?
C13 N4 . 1.147(6) ?
C14 C15 . 1.378(6) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 C17 . 1.392(6) ?
C16 C22 . 1.392(6) ?
C16 N5 . 1.405(5) ?
C17 C18 . 1.385(6) ?
C17 H17 . 0.95 ?
C18 C19 . 1.391(6) ?
C18 H18 . 0.95 ?
C19 C21 . 1.393(6) ?
C19 C20 . 1.447(6) ?
C20 N6 . 1.148(6) ?
C21 C22 . 1.380(6) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
C23 O1 . 1.443(5) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 O2 . 1.413(6) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
N1 P1 . 1.677(3) ?
N1 P2 . 1.690(3) ?
N2 P2 . 1.684(3) ?
N2 P1 . 1.688(3) ?
N3 P1 . 1.660(3) ?
N3 H3 . 0.88 ?
N5 P2 . 1.652(3) ?
N5 H5 . 0.88 ?
O1 H1 . 0.84 ?
O2 H2 . 0.84 ?
P1 Se1 . 2.0741(11) ?
P1 P2 . 2.5084(14) ?
P2 Se2 . 2.0788(10) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C4 . . 107.9(3) ?
N1 C1 C3 . . 107.7(3) ?
C4 C1 C3 . . 109.6(4) ?
N1 C1 C2 . . 111.0(3) ?
C4 C1 C2 . . 110.6(4) ?
C3 C1 C2 . . 109.8(4) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C1 C4 H4A . . 109.5 ?
C1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N2 C5 C8 . . 108.5(4) ?
N2 C5 C7 . . 108.2(3) ?
C8 C5 C7 . . 110.2(4) ?
N2 C5 C6 . . 109.9(3) ?
C8 C5 C6 . . 110.3(4) ?
C7 C5 C6 . . 109.7(4) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C15 . . 119.6(4) ?
C10 C9 N3 . . 118.5(4) ?
C15 C9 N3 . . 121.9(4) ?
C11 C10 C9 . . 120.6(4) ?
C11 C10 H10 . . 119.7 ?
C9 C10 H10 . . 119.7 ?
C10 C11 C12 . . 119.5(4) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
C14 C12 C11 . . 119.9(4) ?
C14 C12 C13 . . 119.5(4) ?
C11 C12 C13 . . 120.6(4) ?
N4 C13 C12 . . 178.1(5) ?
C15 C14 C12 . . 121.0(4) ?
C15 C14 H14 . . 119.5 ?
C12 C14 H14 . . 119.5 ?
C14 C15 C9 . . 119.4(4) ?
C14 C15 H15 . . 120.3 ?
C9 C15 H15 . . 120.3 ?
C17 C16 C22 . . 119.0(4) ?
C17 C16 N5 . . 123.0(4) ?
C22 C16 N5 . . 117.9(4) ?
C18 C17 C16 . . 120.5(4) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C17 C18 C19 . . 119.9(4) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C18 C19 C21 . . 120.1(4) ?
C18 C19 C20 . . 120.4(4) ?
C21 C19 C20 . . 119.5(4) ?
N6 C20 C19 . . 179.1(5) ?
C22 C21 C19 . . 119.5(4) ?
C22 C21 H21 . . 120.2 ?
C19 C21 H21 . . 120.2 ?
C21 C22 C16 . . 121.0(4) ?
C21 C22 H22 . . 119.5 ?
C16 C22 H22 . . 119.5 ?
O1 C23 H23A . . 109.5 ?
O1 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
O1 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O2 C24 H24A . . 109.5 ?
O2 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
O2 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C1 N1 P1 . . 130.5(3) ?
C1 N1 P2 . . 130.3(3) ?
P1 N1 P2 . . 96.32(16) ?
C5 N2 P2 . . 130.3(3) ?
C5 N2 P1 . . 131.5(3) ?
P2 N2 P1 . . 96.15(17) ?
C9 N3 P1 . . 129.1(3) ?
C9 N3 H3 . . 115.5 ?
P1 N3 H3 . . 115.5 ?
C16 N5 P2 . . 132.0(3) ?
C16 N5 H5 . . 114.0 ?
P2 N5 H5 . . 114.0 ?
C23 O1 H1 . . 109.5 ?
C24 O2 H2 . . 109.5 ?
N3 P1 N1 . . 105.19(17) ?
N3 P1 N2 . . 110.42(17) ?
N1 P1 N2 . . 83.69(16) ?
N3 P1 Se1 . . 112.94(13) ?
N1 P1 Se1 . . 121.55(12) ?
N2 P1 Se1 . . 119.31(12) ?
N3 P1 P2 . . 117.40(13) ?
N1 P1 P2 . . 42.03(11) ?
N2 P1 P2 . . 41.86(12) ?
Se1 P1 P2 . . 129.63(5) ?
N5 P2 N2 . . 104.41(17) ?
N5 P2 N1 . . 110.32(17) ?
N2 P2 N1 . . 83.45(17) ?
N5 P2 Se2 . . 113.64(13) ?
N2 P2 Se2 . . 122.41(12) ?
N1 P2 Se2 . . 118.57(12) ?
N5 P2 P1 . . 116.72(13) ?
N2 P2 P1 . . 41.99(12) ?
N1 P2 P1 . . 41.66(11) ?
Se2 P2 P1 . . 129.62(5) ?

####################################################################### 
# 
# 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_fg520
_database_code_depnum_ccdc_archive 'CCDC 1819733'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H52 Cl N7 O P2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         712.31

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   9.1079(7)
_cell_length_b                   11.4296(8)
_cell_length_c                   19.8336(15)
_cell_angle_alpha                75.8067(18)
_cell_angle_beta                 87.554(2)
_cell_angle_gamma                72.0615(19)
_cell_volume                     1903.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5062
_cell_measurement_theta_min      2.3519
_cell_measurement_theta_max      25.4969
_cell_measurement_temperature    153.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760

_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      153.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            31949
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_full        28.07
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             9229
_reflns_number_gt                6818
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1319
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.089
_refine_ls_number_reflns         9229
_refine_ls_number_parameters     471
_refine_ls_number_restraints     216
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5812(3) 0.1753(2) 0.11972(10) 0.0238(4) Uani d . . . 1 . .
C C2 0.7165(3) 0.0626(2) 0.11117(12) 0.0321(5) Uani d . . . 1 . .
H H2A 0.7628 0.0127 0.157 0.048 Uiso calc U . R 1 . .
H H2B 0.794 0.0931 0.0826 0.048 Uiso calc U . R 1 . .
H H2C 0.6798 0.0093 0.0883 0.048 Uiso calc U . R 1 . .
C C3 0.5066(3) 0.2515(2) 0.04835(12) 0.0378(6) Uani d . . . 1 . .
H H3A 0.47 0.1972 0.0263 0.057 Uiso calc U . R 1 . .
H H3B 0.5828 0.2824 0.019 0.057 Uiso calc U . R 1 . .
H H3C 0.4192 0.3238 0.0539 0.057 Uiso calc U . R 1 . .
C C4 0.6332(3) 0.2596(2) 0.15616(13) 0.0377(6) Uani d . . . 1 . .
H H4A 0.5442 0.3313 0.1609 0.057 Uiso calc U . R 1 . .
H H4B 0.711 0.2913 0.1286 0.057 Uiso calc U . R 1 . .
H H4C 0.6777 0.2102 0.2024 0.057 Uiso calc U . R 1 . .
C C5 0.2055(3) -0.0324(2) 0.27192(11) 0.0257(5) Uani d . . . 1 . .
C C6 0.2875(3) -0.1745(2) 0.28768(13) 0.0368(6) Uani d . . . 1 . .
H H6A 0.3043 -0.2018 0.2441 0.055 Uiso calc U . R 1 . .
H H6B 0.2237 -0.2196 0.3176 0.055 Uiso calc U . R 1 . .
H H6C 0.3872 -0.1935 0.3115 0.055 Uiso calc U . R 1 . .
C C7 0.0520(3) 0.0008(2) 0.23229(14) 0.0404(6) Uani d . . . 1 . .
H H7A 0.003 0.0928 0.2209 0.061 Uiso calc U . R 1 . .
H H7B -0.0161 -0.0409 0.2613 0.061 Uiso calc U . R 1 . .
H H7C 0.0708 -0.0283 0.1892 0.061 Uiso calc U . R 1 . .
C C8 0.1761(3) 0.0140(3) 0.33810(13) 0.0446(7) Uani d . . . 1 . .
H H8A 0.2745 -0.0057 0.3632 0.067 Uiso calc U . R 1 . .
H H8B 0.1091 -0.0282 0.3676 0.067 Uiso calc U . R 1 . .
H H8C 0.1258 0.1059 0.3263 0.067 Uiso calc U . R 1 . .
C C9 0.4076(2) 0.23928(19) 0.34116(10) 0.0198(4) Uani d . . . 1 . .
C C10 0.3455(3) 0.36732(19) 0.34109(11) 0.0276(5) Uani d . . . 1 . .
H H10 0.2955 0.4266 0.3 0.033 Uiso calc U . R 1 . .
C C11 0.3556(3) 0.4090(2) 0.40013(11) 0.0310(5) Uani d . . . 1 . .
H H11 0.3116 0.4961 0.3996 0.037 Uiso calc U . R 1 . .
C C12 0.4306(3) 0.3225(2) 0.46027(11) 0.0263(5) Uani d . . . 1 . .
C C13 0.4952(3) 0.1957(2) 0.46006(11) 0.0293(5) Uani d . . . 1 . .
H H13 0.5475 0.1369 0.5009 0.035 Uiso calc U . R 1 . .
C C14 0.4845(3) 0.15344(19) 0.40121(10) 0.0253(5) Uani d . . . 1 . .
H H14 0.5294 0.0663 0.4017 0.03 Uiso calc U . R 1 . .
C C15 0.4354(3) 0.3644(2) 0.52302(11) 0.0304(5) Uani d . . . 1 . .
C C16 0.0761(2) 0.22543(18) 0.04716(9) 0.0174(4) Uani d . . . 1 . .
C C17 0.0740(3) 0.1477(2) 0.00341(11) 0.0274(5) Uani d . . . 1 . .
H H17 0.1451 0.0646 0.0118 0.033 Uiso calc U . R 1 . .
C C18 -0.0315(3) 0.1909(2) -0.05231(11) 0.0283(5) Uani d . . . 1 . .
H H18 -0.0321 0.1369 -0.0818 0.034 Uiso calc U . R 1 . .
C C19 -0.1361(2) 0.31181(19) -0.06564(10) 0.0230(4) Uani d . . . 1 . .
C C20 -0.1344(3) 0.3888(2) -0.02207(12) 0.0300(5) Uani d . . . 1 . .
H H20 -0.2058 0.4719 -0.0307 0.036 Uiso calc U . R 1 . .
C C21 -0.0301(3) 0.34685(19) 0.03389(11) 0.0254(5) Uani d . . . 1 . .
H H21 -0.0308 0.401 0.0635 0.03 Uiso calc U . R 1 . .
C C22 -0.2479(3) 0.3567(2) -0.12317(12) 0.0292(5) Uani d . . . 1 . .
C C23 0.7080(3) 0.6793(2) 0.18368(12) 0.0424(7) Uani d . . . 1 . .
H H23A 0.5994 0.7185 0.1945 0.051 Uiso calc U . R 1 . .
H H23B 0.7621 0.7439 0.1779 0.051 Uiso calc U . R 1 . .
C C24 0.7112(3) 0.6397(3) 0.11678(12) 0.0443(7) Uani d . . . 1 . .
H H24A 0.8181 0.5975 0.1069 0.066 Uiso calc U . R 1 . .
H H24B 0.667 0.7146 0.0788 0.066 Uiso calc U . R 1 . .
H H24C 0.6505 0.5809 0.1209 0.066 Uiso calc U . R 1 . .
C C25 0.8387(3) 0.6113(2) 0.30104(12) 0.0320(5) Uani d . . . 1 . .
H H25A 0.8747 0.5376 0.3414 0.038 Uiso calc U . R 1 . .
H H25B 0.7512 0.675 0.3159 0.038 Uiso calc U . R 1 . .
C C26 0.9684(3) 0.6680(2) 0.27992(15) 0.0434(7) Uani d . . . 1 . .
H H26A 1.047 0.6124 0.2569 0.065 Uiso calc U . R 1 . .
H H26B 1.0147 0.6768 0.3214 0.065 Uiso calc U . R 1 . .
H H26C 0.9274 0.7517 0.2478 0.065 Uiso calc U . R 1 . .
C C27 0.6767(3) 0.4923(2) 0.26983(13) 0.0361(6) Uani d . . . 1 . .
H H27A 0.6207 0.4864 0.2297 0.043 Uiso calc U . R 1 . .
H H27B 0.5994 0.5362 0.2993 0.043 Uiso calc U . R 1 . .
C C28 0.7605(4) 0.3605(3) 0.31148(15) 0.0536(8) Uani d . . . 1 . .
H H28A 0.8409 0.318 0.2834 0.08 Uiso calc U . R 1 . .
H H28B 0.6871 0.3122 0.3244 0.08 Uiso calc U . R 1 . .
H H28C 0.808 0.3655 0.3537 0.08 Uiso calc U . R 1 . .
Cl Cl1 0.08311(6) 0.39687(5) 0.19473(3) 0.03085(14) Uani d . . . 1 . .
N N1 0.46095(19) 0.13130(14) 0.16207(8) 0.0164(3) Uani d . . . 1 . .
N N2 0.30288(19) 0.03702(15) 0.22771(8) 0.0179(3) Uani d . . . 1 . .
N N3 0.3862(2) 0.20594(16) 0.27952(9) 0.0216(4) Uani d . . . 1 . .
H H3N 0.321(3) 0.258(2) 0.2555(13) 0.032 Uiso d U . . 1 . .
N N4 0.1758(2) 0.19133(16) 0.10575(9) 0.0228(4) Uani d . . . 1 . .
H H4N 0.155(3) 0.243(2) 0.1298(13) 0.034 Uiso d U . . 1 . .
N N5 0.4380(3) 0.39658(19) 0.57282(10) 0.0395(5) Uani d . . . 1 . .
N N6 -0.3382(3) 0.3937(2) -0.16756(11) 0.0414(5) Uani d . . . 1 . .
N N7 0.7832(2) 0.56943(16) 0.24354(9) 0.0235(4) Uani d . . . 1 . .
H H1N 0.868(3) 0.520(2) 0.2266(13) 0.035 Uiso d U . . 1 . .
P P1 0.45336(6) 0.07893(5) 0.24887(2) 0.01648(12) Uani d . . . 1 . .
P P2 0.32610(6) 0.07077(4) 0.14109(2) 0.01653(12) Uani d . . . 1 . .
S S1 0.62934(6) -0.04766(5) 0.30094(3) 0.02630(14) Uani d . . . 1 . .
S S2 0.38411(7) -0.06311(5) 0.09341(3) 0.02648(14) Uani d . . . 1 . .
C C1S 1.1660(10) 0.7232(9) 0.4827(5) 0.0393(16) Uani d U P . 0.5 A 1
H H1S1 1.2419 0.6611 0.5185 0.047 Uiso calc U P R 0.5 A 1
H H1S2 1.2233 0.76 0.4441 0.047 Uiso calc U P R 0.5 A 1
C C2S 1.0692(17) 0.8209(19) 0.5118(9) 0.057(3) Uani d U P . 0.5 A 1
H H2S1 1.1017 0.8982 0.4979 0.069 Uiso calc U P R 0.5 A 1
H H2S2 1.0733 0.793 0.5633 0.069 Uiso calc U P R 0.5 A 1
C C3S 0.8920(9) 0.8488(8) 0.4804(5) 0.073(2) Uani d U P . 0.5 A 1
H H3S1 0.819 0.8441 0.5187 0.087 Uiso calc U P R 0.5 A 1
H H3S2 0.8559 0.9341 0.4483 0.087 Uiso calc U P R 0.5 A 1
C C4S 0.9006(11) 0.7593(11) 0.4464(6) 0.098(3) Uani d U P . 0.5 A 1
H H4S1 0.8766 0.7999 0.3963 0.117 Uiso calc U P R 0.5 A 1
H H4S2 0.822 0.7168 0.464 0.117 Uiso calc U P R 0.5 A 1
O O1 1.0665(18) 0.6558(11) 0.4553(7) 0.121(4) Uani d U P . 0.5 A 1
C C1SX 1.1379(16) 0.6943(14) 0.4970(7) 0.095(4) Uani d U P . 0.5 B 2
H H1S3 1.2449 0.6971 0.4888 0.114 Uiso calc U P R 0.5 B 2
H H1S4 1.1392 0.6183 0.5343 0.114 Uiso calc U P R 0.5 B 2
C C2SX 1.0319(18) 0.818(2) 0.5145(10) 0.070(4) Uani d U P . 0.5 B 2
H H2S3 1.0663 0.8346 0.557 0.084 Uiso calc U P R 0.5 B 2
H H2S4 1.0143 0.894 0.4751 0.084 Uiso calc U P R 0.5 B 2
C C5S 0.9175(11) 0.7732(10) 0.5240(5) 0.091(2) Uani d U P . 0.5 B 2
H H5S1 0.8192 0.8433 0.513 0.11 Uiso calc U P R 0.5 B 2
H H5S2 0.9175 0.7273 0.5734 0.11 Uiso calc U P R 0.5 B 2
C C6S 0.9311(11) 0.6843(11) 0.4778(5) 0.081(2) Uani d U P . 0.5 B 2
H H6S1 0.9486 0.5961 0.5054 0.097 Uiso calc U P R 0.5 B 2
H H6S2 0.8377 0.7103 0.4472 0.097 Uiso calc U P R 0.5 B 2
O O2S 1.0657(10) 0.6974(8) 0.4377(4) 0.0544(15) Uani d U P . 0.5 B 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.487(3) ?
C1 C2 . 1.523(3) ?
C1 C4 . 1.524(3) ?
C1 C3 . 1.529(3) ?
C5 N2 . 1.487(3) ?
C5 C8 . 1.516(3) ?
C5 C6 . 1.522(3) ?
C5 C7 . 1.529(3) ?
C9 C14 . 1.395(3) ?
C9 C10 . 1.397(3) ?
C9 N3 . 1.404(2) ?
C10 C11 . 1.384(3) ?
C11 C12 . 1.394(3) ?
C12 C13 . 1.387(3) ?
C12 C15 . 1.446(3) ?
C13 C14 . 1.386(3) ?
C15 N5 . 1.138(3) ?
C16 C17 . 1.390(3) ?
C16 C21 . 1.395(3) ?
C16 N4 . 1.406(2) ?
C17 C18 . 1.385(3) ?
C18 C19 . 1.385(3) ?
C19 C20 . 1.380(3) ?
C19 C22 . 1.446(3) ?
C20 C21 . 1.383(3) ?
C22 N6 . 1.138(3) ?
C23 C24 . 1.500(3) ?
C23 N7 . 1.505(3) ?
C25 N7 . 1.501(3) ?
C25 C26 . 1.512(3) ?
C27 N7 . 1.499(3) ?
C27 C28 . 1.507(4) ?
N1 P1 . 1.6842(16) ?
N1 P2 . 1.6936(16) ?
N2 P1 . 1.6841(16) ?
N2 P2 . 1.6849(16) ?
N3 P1 . 1.6447(17) ?
N4 P2 . 1.6462(17) ?
P1 S1 . 1.9258(7) ?
P1 P2 . 2.5094(7) ?
P2 S2 . 1.9194(7) ?
C1S C2S . 1.42(2) ?
C1S O1 . 1.544(19) ?
C2S C3S . 1.664(18) ?
C3S C4S . 1.337(12) ?
C4S O1 . 1.592(17) ?
C1SX O2S . 1.360(18) ?
C1SX C2SX . 1.56(2) ?
C1SX C6S . 1.980(17) ?
C1SX C5S . 2.039(17) ?
C2SX C5S . 1.285(19) ?
C5S C6S . 1.502(12) ?
C6S O2S . 1.460(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 110.46(17) ?
N1 C1 C4 . . 108.02(17) ?
C2 C1 C4 . . 111.12(19) ?
N1 C1 C3 . . 107.29(17) ?
C2 C1 C3 . . 109.52(19) ?
C4 C1 C3 . . 110.34(19) ?
N2 C5 C8 . . 107.76(17) ?
N2 C5 C6 . . 109.83(18) ?
C8 C5 C6 . . 111.3(2) ?
N2 C5 C7 . . 107.93(17) ?
C8 C5 C7 . . 109.3(2) ?
C6 C5 C7 . . 110.62(19) ?
C14 C9 C10 . . 119.11(18) ?
C14 C9 N3 . . 124.35(18) ?
C10 C9 N3 . . 116.53(17) ?
C11 C10 C9 . . 120.91(19) ?
C10 C11 C12 . . 119.7(2) ?
C13 C12 C11 . . 119.51(18) ?
C13 C12 C15 . . 120.5(2) ?
C11 C12 C15 . . 119.9(2) ?
C14 C13 C12 . . 120.99(19) ?
C13 C14 C9 . . 119.75(19) ?
N5 C15 C12 . . 179.1(3) ?
C17 C16 C21 . . 118.69(18) ?
C17 C16 N4 . . 125.34(18) ?
C21 C16 N4 . . 115.96(17) ?
C18 C17 C16 . . 120.27(19) ?
C19 C18 C17 . . 120.92(19) ?
C20 C19 C18 . . 118.82(18) ?
C20 C19 C22 . . 120.06(19) ?
C18 C19 C22 . . 121.12(19) ?
C19 C20 C21 . . 120.91(19) ?
C20 C21 C16 . . 120.39(19) ?
N6 C22 C19 . . 178.4(3) ?
C24 C23 N7 . . 112.25(19) ?
N7 C25 C26 . . 113.0(2) ?
N7 C27 C28 . . 112.8(2) ?
C1 N1 P1 . . 130.21(13) ?
C1 N1 P2 . . 130.98(13) ?
P1 N1 P2 . . 95.96(9) ?
C5 N2 P1 . . 130.80(13) ?
C5 N2 P2 . . 131.72(13) ?
P1 N2 P2 . . 96.29(9) ?
C9 N3 P1 . . 135.85(14) ?
C16 N4 P2 . . 136.55(14) ?
C27 N7 C25 . . 111.37(18) ?
C27 N7 C23 . . 110.78(19) ?
C25 N7 C23 . . 112.16(17) ?
N3 P1 N2 . . 108.52(9) ?
N3 P1 N1 . . 106.32(8) ?
N2 P1 N1 . . 83.56(8) ?
N3 P1 S1 . . 114.18(6) ?
N2 P1 S1 . . 120.05(6) ?
N1 P1 S1 . . 119.98(6) ?
N3 P1 P2 . . 118.60(6) ?
N2 P1 P2 . . 41.86(6) ?
N1 P1 P2 . . 42.16(6) ?
S1 P1 P2 . . 127.21(3) ?
N4 P2 N2 . . 107.21(9) ?
N4 P2 N1 . . 107.30(8) ?
N2 P2 N1 . . 83.25(8) ?
N4 P2 S2 . . 114.63(6) ?
N2 P2 S2 . . 120.00(6) ?
N1 P2 S2 . . 120.02(6) ?
N4 P2 P1 . . 118.28(6) ?
N2 P2 P1 . . 41.84(6) ?
N1 P2 P1 . . 41.88(5) ?
S2 P2 P1 . . 127.10(3) ?
C2S C1S O1 . . 109.6(10) ?
C1S C2S C3S . . 105.5(13) ?
C4S C3S C2S . . 106.5(10) ?
C3S C4S O1 . . 112.5(9) ?
C1S O1 C4S . . 101.7(10) ?
O2S C1SX C2SX . . 100.5(11) ?
O2S C1SX C6S . . 47.5(6) ?
C2SX C1SX C6S . . 79.1(9) ?
O2S C1SX C5S . . 82.8(8) ?
C2SX C1SX C5S . . 39.1(7) ?
C6S C1SX C5S . . 43.9(5) ?
C5S C2SX C1SX . . 91.1(13) ?
C2SX C5S C6S . . 109.3(11) ?
C2SX C5S C1SX . . 49.8(10) ?
C6S C5S C1SX . . 66.0(6) ?
O2S C6S C5S . . 102.2(7) ?
O2S C6S C1SX . . 43.4(6) ?
C5S C6S C1SX . . 70.2(7) ?
C1SX O2S C6S . . 89.1(8) ?

####################################################################### 
# 
# 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_fg561
_database_code_depnum_ccdc_archive 'CCDC 1819735'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H50 N4 P2 Se2'
_chemical_formula_iupac          ?
_chemical_formula_weight         662.58

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.0802(6)
_cell_length_b                   7.0317(2)
_cell_length_c                   26.2586(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.340(2)
_cell_angle_gamma                90
_cell_volume                     2960.58(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5581
_cell_measurement_theta_min      2.5405
_cell_measurement_theta_max      30.0255
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376

_exptl_absorpt_coefficient_mu    2.631
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            40803
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         31.11
_diffrn_reflns_theta_full        31.11
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38

_refine_special_details          
;
;

_reflns_number_total             9501
_reflns_number_gt                6808
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0790
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_number_reflns         9501
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+0.5371P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.29019(13) 0.6564(3) 0.17549(8) 0.0091(4) Uani d . . . 1 . .
C C2 0.29250(13) 0.8552(3) 0.15155(9) 0.0120(4) Uani d . . . 1 . .
H H2A 0.3456 0.8729 0.1362 0.018 Uiso calc U . R 1 . .
H H2B 0.287 0.9516 0.178 0.018 Uiso calc U . R 1 . .
H H2C 0.2464 0.8681 0.1252 0.018 Uiso calc U . R 1 . .
C C3 0.36359(13) 0.6328(3) 0.21483(8) 0.0127(4) Uani d . . . 1 . .
H H3A 0.3629 0.5044 0.2293 0.019 Uiso calc U . R 1 . .
H H3B 0.3596 0.7266 0.2421 0.019 Uiso calc U . R 1 . .
H H3C 0.4157 0.6521 0.1985 0.019 Uiso calc U . R 1 . .
C C4 0.20856(13) 0.6276(3) 0.20112(9) 0.0131(4) Uani d . . . 1 . .
H H4A 0.1612 0.6475 0.176 0.02 Uiso calc U . R 1 . .
H H4B 0.2057 0.7189 0.2291 0.02 Uiso calc U . R 1 . .
H H4C 0.2067 0.4979 0.2147 0.02 Uiso calc U . R 1 . .
C C5 0.31480(13) 0.2524(3) 0.01292(8) 0.0104(4) Uani d . . . 1 . .
C C6 0.24012(14) 0.1209(3) 0.00028(9) 0.0170(5) Uani d . . . 1 . .
H H6A 0.2382 0.0235 0.0269 0.026 Uiso calc U . R 1 . .
H H6B 0.2458 0.0595 -0.0328 0.026 Uiso calc U . R 1 . .
H H6C 0.1885 0.1955 -0.0013 0.026 Uiso calc U . R 1 . .
C C7 0.31633(15) 0.4117(3) -0.02684(9) 0.0173(5) Uani d . . . 1 . .
H H7A 0.2639 0.4831 -0.0278 0.026 Uiso calc U . R 1 . .
H H7B 0.323 0.3563 -0.0605 0.026 Uiso calc U . R 1 . .
H H7C 0.3631 0.4975 -0.0176 0.026 Uiso calc U . R 1 . .
C C8 0.39540(13) 0.1378(3) 0.01401(9) 0.0145(5) Uani d . . . 1 . .
H H8A 0.443 0.222 0.0224 0.022 Uiso calc U . R 1 . .
H H8B 0.4007 0.0801 -0.0196 0.022 Uiso calc U . R 1 . .
H H8C 0.3943 0.0375 0.0399 0.022 Uiso calc U . R 1 . .
C C9 0.51770(12) 0.2320(3) 0.15783(8) 0.0088(4) Uani d . . . 1 . .
C C10 0.55406(13) 0.3929(3) 0.19176(8) 0.0112(4) Uani d . . . 1 . .
H H10A 0.5194 0.4114 0.221 0.013 Uiso calc U . R 1 . .
H H10B 0.5535 0.5128 0.172 0.013 Uiso calc U . R 1 . .
C C11 0.57169(13) 0.1966(3) 0.11307(9) 0.0131(5) Uani d . . . 1 . .
H H11A 0.5718 0.3113 0.0912 0.016 Uiso calc U . R 1 . .
H H11B 0.5483 0.0897 0.092 0.016 Uiso calc U . R 1 . .
C C12 0.51802(13) 0.0493(3) 0.19029(9) 0.0125(4) Uani d . . . 1 . .
H H12A 0.4827 0.0679 0.2191 0.015 Uiso calc U . R 1 . .
H H12B 0.4944 -0.0571 0.1692 0.015 Uiso calc U . R 1 . .
C C13 0.60732(14) -0.0003(3) 0.21098(9) 0.0167(5) Uani d . . . 1 . .
H H13 0.6067 -0.1186 0.2321 0.02 Uiso calc U . R 1 . .
C C14 0.64390(14) 0.1645(3) 0.24372(9) 0.0171(5) Uani d . . . 1 . .
H H14A 0.6102 0.1846 0.2733 0.021 Uiso calc U . R 1 . .
H H14B 0.7016 0.1333 0.2569 0.021 Uiso calc U . R 1 . .
C C15 0.64403(13) 0.3452(3) 0.21164(9) 0.0145(5) Uani d . . . 1 . .
H H15 0.6677 0.4526 0.2331 0.017 Uiso calc U . R 1 . .
C C16 0.69725(14) 0.3142(4) 0.16620(9) 0.0176(5) Uani d . . . 1 . .
H H16A 0.6974 0.4314 0.1453 0.021 Uiso calc U . R 1 . .
H H16B 0.7555 0.2855 0.1788 0.021 Uiso calc U . R 1 . .
C C17 0.66146(13) 0.1491(3) 0.13360(9) 0.0157(5) Uani d . . . 1 . .
H H17 0.6966 0.1286 0.1042 0.019 Uiso calc U . R 1 . .
C C18 0.66125(14) -0.0320(3) 0.16574(9) 0.0179(5) Uani d . . . 1 . .
H H18A 0.719 -0.0645 0.1786 0.021 Uiso calc U . R 1 . .
H H18B 0.6385 -0.1391 0.1445 0.021 Uiso calc U . R 1 . .
C C19 0.07672(12) 0.2163(3) 0.11440(8) 0.0076(4) Uani d . . . 1 . .
C C20 0.03019(12) 0.3713(3) 0.14230(8) 0.0098(4) Uani d . . . 1 . .
H H20A 0.0325 0.4931 0.1235 0.012 Uiso calc U . R 1 . .
H H20B 0.0573 0.3902 0.1771 0.012 Uiso calc U . R 1 . .
C C21 0.07250(12) 0.0288(3) 0.14382(8) 0.0097(4) Uani d . . . 1 . .
H H21A 0.1019 -0.0718 0.1259 0.012 Uiso calc U . R 1 . .
H H21B 0.1009 0.0441 0.1784 0.012 Uiso calc U . R 1 . .
C C22 0.03395(13) 0.1851(3) 0.06063(8) 0.0101(4) Uani d . . . 1 . .
H H22A 0.0361 0.3038 0.0405 0.012 Uiso calc U . R 1 . .
H H22B 0.0636 0.0846 0.0428 0.012 Uiso calc U . R 1 . .
C C23 -0.05723(13) 0.1261(3) 0.06484(8) 0.0120(4) Uani d . . . 1 . .
H H23 -0.0849 0.1071 0.0298 0.014 Uiso calc U . R 1 . .
C C24 -0.10266(13) 0.2840(3) 0.09200(9) 0.0130(5) Uani d . . . 1 . .
H H24A -0.1002 0.4042 0.0725 0.016 Uiso calc U . R 1 . .
H H24B -0.162 0.2492 0.0939 0.016 Uiso calc U . R 1 . .
C C25 -0.06132(13) 0.3114(3) 0.14578(9) 0.0127(5) Uani d . . . 1 . .
H H25 -0.0915 0.4129 0.1637 0.015 Uiso calc U . R 1 . .
C C26 -0.06426(13) 0.1253(3) 0.17581(8) 0.0139(5) Uani d . . . 1 . .
H H26A -0.123 0.0871 0.1787 0.017 Uiso calc U . R 1 . .
H H26B -0.0377 0.1436 0.2107 0.017 Uiso calc U . R 1 . .
C C27 -0.01821(13) -0.0308(3) 0.14836(8) 0.0126(5) Uani d . . . 1 . .
H H27 -0.0198 -0.1521 0.1681 0.015 Uiso calc U . R 1 . .
C C28 -0.06062(13) -0.0599(3) 0.09492(9) 0.0144(5) Uani d . . . 1 . .
H H28A -0.1194 -0.0985 0.0974 0.017 Uiso calc U . R 1 . .
H H28B -0.0319 -0.162 0.0771 0.017 Uiso calc U . R 1 . .
N N1 0.29563(10) 0.5075(3) 0.13583(7) 0.0070(3) Uani d . . . 1 . .
N N2 0.30675(10) 0.3320(2) 0.06523(7) 0.0080(3) Uani d . . . 1 . .
N N3 0.42866(11) 0.2683(3) 0.13985(7) 0.0096(4) Uani d . . . 1 . .
H H1N 0.3982(15) 0.178(4) 0.1468(9) 0.011 Uiso d U . . 1 . .
N N4 0.16756(11) 0.2604(3) 0.11324(7) 0.0096(4) Uani d . . . 1 . .
H H2N 0.1938(15) 0.180(4) 0.1230(10) 0.012 Uiso d U . . 1 . .
P P1 0.38018(3) 0.43538(8) 0.10576(2) 0.00748(11) Uani d . . . 1 . .
P P2 0.22261(3) 0.43090(8) 0.09020(2) 0.00739(11) Uani d . . . 1 . .
Se Se1 0.45923(2) 0.64053(3) 0.07859(2) 0.01195(6) Uani d . . . 1 . .
Se Se2 0.15006(2) 0.63187(3) 0.04908(2) 0.01104(6) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.484(3) ?
C1 C3 . 1.518(3) ?
C1 C4 . 1.533(3) ?
C1 C2 . 1.535(3) ?
C5 N2 . 1.498(3) ?
C5 C8 . 1.525(3) ?
C5 C6 . 1.532(3) ?
C5 C7 . 1.533(3) ?
C9 N3 . 1.495(3) ?
C9 C10 . 1.529(3) ?
C9 C11 . 1.534(3) ?
C9 C12 . 1.542(3) ?
C10 C15 . 1.537(3) ?
C11 C17 . 1.539(3) ?
C12 C13 . 1.537(3) ?
C13 C14 . 1.533(3) ?
C13 C18 . 1.539(3) ?
C14 C15 . 1.525(3) ?
C15 C16 . 1.536(3) ?
C16 C17 . 1.529(3) ?
C17 C18 . 1.528(3) ?
C19 N4 . 1.496(3) ?
C19 C21 . 1.532(3) ?
C19 C20 . 1.539(3) ?
C19 C22 . 1.539(3) ?
C20 C25 . 1.540(3) ?
C21 C27 . 1.531(3) ?
C22 C23 . 1.536(3) ?
C23 C28 . 1.531(3) ?
C23 C24 . 1.535(3) ?
C24 C25 . 1.527(3) ?
C25 C26 . 1.530(3) ?
C26 C27 . 1.534(3) ?
C27 C28 . 1.527(3) ?
N1 P2 . 1.7003(18) ?
N1 P1 . 1.7004(17) ?
N2 P1 . 1.6926(18) ?
N2 P2 . 1.6966(17) ?
N3 P1 . 1.6384(19) ?
N4 P2 . 1.6334(19) ?
P1 Se1 . 2.0841(6) ?
P1 P2 . 2.5359(7) ?
P2 Se2 . 2.0817(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C3 . . 108.45(17) ?
N1 C1 C4 . . 108.22(17) ?
C3 C1 C4 . . 109.52(18) ?
N1 C1 C2 . . 110.54(17) ?
C3 C1 C2 . . 109.68(18) ?
C4 C1 C2 . . 110.38(17) ?
N2 C5 C8 . . 108.22(18) ?
N2 C5 C6 . . 107.68(16) ?
C8 C5 C6 . . 109.65(19) ?
N2 C5 C7 . . 111.01(18) ?
C8 C5 C7 . . 109.97(17) ?
C6 C5 C7 . . 110.25(19) ?
N3 C9 C10 . . 111.90(17) ?
N3 C9 C11 . . 111.69(17) ?
C10 C9 C11 . . 110.68(17) ?
N3 C9 C12 . . 106.24(16) ?
C10 C9 C12 . . 108.03(18) ?
C11 C9 C12 . . 108.05(18) ?
C9 C10 C15 . . 110.18(17) ?
C9 C11 C17 . . 109.71(18) ?
C13 C12 C9 . . 110.41(18) ?
C14 C13 C12 . . 109.59(19) ?
C14 C13 C18 . . 109.12(19) ?
C12 C13 C18 . . 109.03(19) ?
C15 C14 C13 . . 109.67(19) ?
C14 C15 C16 . . 109.59(19) ?
C14 C15 C10 . . 109.20(18) ?
C16 C15 C10 . . 109.42(19) ?
C17 C16 C15 . . 109.54(18) ?
C18 C17 C16 . . 109.9(2) ?
C18 C17 C11 . . 109.47(18) ?
C16 C17 C11 . . 109.53(19) ?
C17 C18 C13 . . 109.30(18) ?
N4 C19 C21 . . 105.61(16) ?
N4 C19 C20 . . 111.95(17) ?
C21 C19 C20 . . 109.13(16) ?
N4 C19 C22 . . 112.35(16) ?
C21 C19 C22 . . 107.81(17) ?
C20 C19 C22 . . 109.78(17) ?
C19 C20 C25 . . 109.62(17) ?
C27 C21 C19 . . 110.71(17) ?
C23 C22 C19 . . 109.60(16) ?
C28 C23 C24 . . 109.98(18) ?
C28 C23 C22 . . 109.84(18) ?
C24 C23 C22 . . 109.17(18) ?
C25 C24 C23 . . 109.39(18) ?
C24 C25 C26 . . 109.90(19) ?
C24 C25 C20 . . 109.31(17) ?
C26 C25 C20 . . 109.35(18) ?
C25 C26 C27 . . 109.57(17) ?
C28 C27 C21 . . 109.10(17) ?
C28 C27 C26 . . 109.26(18) ?
C21 C27 C26 . . 109.71(18) ?
C27 C28 C23 . . 109.20(18) ?
C1 N1 P2 . . 130.07(14) ?
C1 N1 P1 . . 128.89(14) ?
P2 N1 P1 . . 96.44(9) ?
C5 N2 P1 . . 129.24(13) ?
C5 N2 P2 . . 129.37(14) ?
P1 N2 P2 . . 96.88(9) ?
C9 N3 P1 . . 134.38(15) ?
C19 N4 P2 . . 135.81(15) ?
N3 P1 N2 . . 108.41(9) ?
N3 P1 N1 . . 108.93(9) ?
N2 P1 N1 . . 82.87(8) ?
N3 P1 Se1 . . 113.96(7) ?
N2 P1 Se1 . . 119.77(6) ?
N1 P1 Se1 . . 118.84(7) ?
N3 P1 P2 . . 120.49(7) ?
N2 P1 P2 . . 41.62(6) ?
N1 P1 P2 . . 41.78(6) ?
Se1 P1 P2 . . 125.54(3) ?
N4 P2 N2 . . 108.22(9) ?
N4 P2 N1 . . 109.64(9) ?
N2 P2 N1 . . 82.75(8) ?
N4 P2 Se2 . . 113.09(7) ?
N2 P2 Se2 . . 120.65(7) ?
N1 P2 Se2 . . 118.72(7) ?
N4 P2 P1 . . 120.82(7) ?
N2 P2 P1 . . 41.50(6) ?
N1 P2 P1 . . 41.78(6) ?
Se2 P2 P1 . . 126.09(3) ?

####################################################################### 
# 
# 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_fg713m
_database_code_depnum_ccdc_archive 'CCDC 1819734'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H112 N8 O2 P4 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1277.73
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   24.3568(6)
_cell_length_b                   9.8974(2)
_cell_length_c                   28.2283(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6805.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1169
_cell_measurement_theta_min      2.9038
_cell_measurement_theta_max      29.3933
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2768

_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            68458
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             21478
_reflns_number_gt                18683
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1317
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.075
_refine_ls_number_reflns         21478
_refine_ls_number_parameters     844
_refine_ls_number_restraints     320
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+4.8807P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.606
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.24(8)

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'

_computing_data_collection       ?
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.21619(4) 0.84147(9) 0.15357(4) 0.00820(18) Uani d U P D 0.9327(16) A 1
P P2 0.30018(4) 0.71081(10) 0.12815(4) 0.00838(19) Uani d U P D 0.9327(16) A 1
S S1 0.14615(6) 0.76772(17) 0.17182(9) 0.0127(3) Uani d U P D 0.9327(16) A 1
S S2 0.30818(4) 0.51692(9) 0.12381(4) 0.0141(2) Uani d U P D 0.9327(16) A 1
N N1 0.24517(13) 0.7849(3) 0.10273(11) 0.0084(6) Uani d U P D 0.9327(16) A 1
N N2 0.27405(13) 0.7803(3) 0.17829(12) 0.0086(6) Uani d U P D 0.9327(16) A 1
P P1A 0.2141(6) 0.6577(15) 0.1531(7) 0.018(3) Uani d U P D 0.0673(16) A 2
P P2A 0.2979(7) 0.7865(18) 0.1268(8) 0.024(3) Uani d U P D 0.0673(16) A 2
S S1A 0.1449(11) 0.730(3) 0.1724(15) 0.027(7) Uani d U P D 0.0673(16) A 2
S S22 0.3068(9) 0.9827(17) 0.1237(8) 0.037(4) Uani d U P D 0.0673(16) A 2
N N1A 0.2416(13) 0.722(4) 0.1024(10) 0.013(4) Uani d U P D 0.0673(16) A 2
N N2A 0.2720(13) 0.722(4) 0.1780(11) 0.014(4) Uani d U P D 0.0673(16) A 2
P P3 0.46107(4) -0.14117(9) 0.37548(4) 0.00843(18) Uani d U P D 0.9327(16) A 1
P P4 0.54522(5) -0.27265(11) 0.40047(4) 0.0088(2) Uani d U P D 0.9327(16) A 1
S S3 0.39101(5) -0.21382(12) 0.35727(4) 0.0135(2) Uani d U P D 0.9327(16) A 1
S S4 0.55317(4) -0.46646(9) 0.40479(4) 0.0139(2) Uani d U P D 0.9327(16) A 1
P P3A 0.4663(6) -0.3418(16) 0.3760(7) 0.019(3) Uani d U P D 0.0673(16) A 2
P P4A 0.5515(7) -0.2148(18) 0.4014(8) 0.019(3) Uani d U P D 0.0673(16) A 2
S S3A 0.3951(8) -0.280(3) 0.3596(11) 0.038(5) Uani d U P D 0.0673(16) A 2
S S4A 0.5604(7) -0.0204(16) 0.4046(7) 0.026(4) Uani d U P D 0.0673(16) A 2
C C1 0.22038(16) 0.7611(4) 0.05499(14) 0.0119(7) Uani d . . . 1.0 A 1
C C2 0.26695(17) 0.7577(4) 0.01879(15) 0.0157(8) Uani d . . . 1.0 A 1
H H2A 0.288914 0.840252 0.021556 0.024 Uiso calc U . R 1.0 A 1
H H2B 0.251524 0.751659 -0.013205 0.024 Uiso calc U . R 1.0 A 1
H H2C 0.290295 0.678858 0.024786 0.024 Uiso calc U . R 1.0 A 1
C C3 0.18841(17) 0.6277(4) 0.05383(15) 0.0174(8) Uani d . . . 1.0 A 1
H H3A 0.213803 0.552193 0.058702 0.026 Uiso calc U . R 1.0 A 1
H H3B 0.170264 0.617904 0.023039 0.026 Uiso calc U . R 1.0 A 1
H H3C 0.160718 0.627814 0.079023 0.026 Uiso calc U . R 1.0 A 1
C C4 0.18161(17) 0.8779(4) 0.04438(15) 0.0163(8) Uani d . . . 1.0 A 1
H H4A 0.15143 0.877692 0.067341 0.024 Uiso calc U . R 1.0 A 1
H H4B 0.166741 0.867822 0.012318 0.024 Uiso calc U . R 1.0 A 1
H H4C 0.201699 0.963483 0.046658 0.024 Uiso calc U . R 1.0 A 1
C C5 0.28607(18) 0.7455(4) 0.22866(15) 0.0149(8) Uani d . . . 1.0 A 1
C C6 0.2575(2) 0.6141(4) 0.24361(16) 0.0235(9) Uani d . . . 1.0 A 1
H H6A 0.217695 0.624112 0.23978 0.035 Uiso calc U . R 1.0 A 1
H H6B 0.265947 0.594816 0.276863 0.035 Uiso calc U . R 1.0 A 1
H H6C 0.270529 0.539596 0.223726 0.035 Uiso calc U . R 1.0 A 1
C C7 0.34787(19) 0.7295(5) 0.23406(18) 0.0212(9) Uani d . . . 1.0 A 1
H H7A 0.360499 0.653882 0.214496 0.032 Uiso calc U . R 1.0 A 1
H H7B 0.356766 0.711738 0.267337 0.032 Uiso calc U . R 1.0 A 1
H H7C 0.366167 0.812761 0.223821 0.032 Uiso calc U . R 1.0 A 1
C C8 0.26565(19) 0.8622(4) 0.25986(15) 0.0218(8) Uani d . . . 1.0 A 1
H H8A 0.283777 0.946221 0.250233 0.033 Uiso calc U . R 1.0 A 1
H H8B 0.274292 0.842988 0.293092 0.033 Uiso calc U . R 1.0 A 1
H H8C 0.225833 0.8719 0.256174 0.033 Uiso calc U . R 1.0 A 1
C C9 0.17737(16) 1.1141(4) 0.16443(14) 0.0135(7) Uani d . . . 1.0 A 1
C C10 0.20795(17) 1.2495(3) 0.15896(17) 0.0150(8) Uani d . . . 1.0 A 1
H H10A 0.223764 1.25583 0.126734 0.018 Uiso calc U . R 1.0 A 1
H H10B 0.238448 1.25394 0.182092 0.018 Uiso calc U . R 1.0 A 1
C C11 0.15347(18) 1.1068(4) 0.21454(15) 0.0175(8) Uani d . . . 1.0 A 1
H H11A 0.183559 1.111289 0.238067 0.021 Uiso calc U . R 1.0 A 1
H H11B 0.13402 1.01979 0.21883 0.021 Uiso calc U . R 1.0 A 1
C C12 0.13059(16) 1.1105(4) 0.12785(16) 0.0160(7) Uani d . . . 1.0 A 1
H H12A 0.146108 1.116597 0.095507 0.019 Uiso calc U . R 1.0 A 1
H H12B 0.110529 1.023835 0.130499 0.019 Uiso calc U . R 1.0 A 1
C C13 0.09087(18) 1.2280(4) 0.13608(18) 0.0210(9) Uani d . . . 1.0 A 1
H H13 0.060471 1.223687 0.112316 0.025 Uiso calc U . R 1.0 A 1
C C14 0.12182(19) 1.3619(4) 0.13060(18) 0.0223(9) Uani d . . . 1.0 A 1
H H14A 0.096248 1.438507 0.135363 0.027 Uiso calc U . R 1.0 A 1
H H14B 0.137297 1.3687 0.098257 0.027 Uiso calc U . R 1.0 A 1
C C15 0.16825(19) 1.3686(4) 0.16730(17) 0.0201(8) Uani d . . . 1.0 A 1
H H15 0.188574 1.45582 0.16376 0.024 Uiso calc U . R 1.0 A 1
C C16 0.14424(19) 1.3592(4) 0.21717(17) 0.0218(9) Uani d . . . 1.0 A 1
H H16A 0.118803 1.435634 0.222686 0.026 Uiso calc U . R 1.0 A 1
H H16B 0.17412 1.364578 0.240872 0.026 Uiso calc U . R 1.0 A 1
C C17 0.11326(19) 1.2247(4) 0.22270(17) 0.0213(9) Uani d . . . 1.0 A 1
H H17 0.097439 1.218429 0.255315 0.026 Uiso calc U . R 1.0 A 1
C C18 0.06696(18) 1.2173(5) 0.18600(19) 0.0250(10) Uani d . . . 1.0 A 1
H H18A 0.046971 1.13079 0.189416 0.03 Uiso calc U . R 1.0 A 1
H H18B 0.040641 1.291976 0.191403 0.03 Uiso calc U . R 1.0 A 1
C C19 0.41110(15) 0.7551(3) 0.09743(15) 0.0105(7) Uani d . . . 1.0 A 1
C C20 0.44023(16) 0.8888(4) 0.08516(15) 0.0173(7) Uani d . . . 1.0 A 1
H H20A 0.420058 0.934766 0.059327 0.021 Uiso calc U . R 1.0 A 1
H H20B 0.439865 0.948842 0.113211 0.021 Uiso calc U . R 1.0 A 1
C C21 0.44324(16) 0.6837(4) 0.13664(13) 0.0160(7) Uani d . . . 1.0 A 1
H H21A 0.425337 0.596708 0.144394 0.019 Uiso calc U . R 1.0 A 1
H H21B 0.44333 0.740397 0.165547 0.019 Uiso calc U . R 1.0 A 1
C C22 0.41109(16) 0.6684(4) 0.05233(14) 0.0166(7) Uani d . . . 1.0 A 1
H H22A 0.390972 0.715963 0.026836 0.02 Uiso calc U . R 1.0 A 1
H H22B 0.392202 0.58163 0.058587 0.02 Uiso calc U . R 1.0 A 1
C C23 0.47073(17) 0.6410(4) 0.03638(15) 0.0190(8) Uani d . . . 1.0 A 1
H H23 0.4704 0.582476 0.007513 0.023 Uiso calc U . R 1.0 A 1
C C24 0.49940(18) 0.7740(4) 0.02495(16) 0.0201(8) Uani d . . . 1.0 A 1
H H24A 0.479928 0.820589 -0.001148 0.024 Uiso calc U . R 1.0 A 1
H H24B 0.537587 0.756381 0.01466 0.024 Uiso calc U . R 1.0 A 1
C C25 0.49952(17) 0.8644(4) 0.06972(16) 0.0191(8) Uani d . . . 1.0 A 1
H H25 0.517817 0.952503 0.062593 0.023 Uiso calc U . R 1.0 A 1
C C26 0.53050(17) 0.7911(4) 0.10913(15) 0.0191(8) Uani d . . . 1.0 A 1
H H26A 0.568821 0.774317 0.099031 0.023 Uiso calc U . R 1.0 A 1
H H26B 0.531404 0.848452 0.137861 0.023 Uiso calc U . R 1.0 A 1
C C27 0.50272(16) 0.6580(4) 0.12044(15) 0.0187(8) Uani d . . . 1.0 A 1
H H27 0.523378 0.610923 0.146217 0.022 Uiso calc U . R 1.0 A 1
C C28 0.50211(17) 0.5694(4) 0.07599(16) 0.0201(8) Uani d . . . 1.0 A 1
H H28A 0.540228 0.551213 0.065632 0.024 Uiso calc U . R 1.0 A 1
H H28B 0.484306 0.481878 0.083204 0.024 Uiso calc U . R 1.0 A 1
C C29 0.53137(18) -0.2353(4) 0.29978(16) 0.0159(8) Uani d . . . 1.0 A 1
C C30 0.59322(19) -0.2478(5) 0.29495(16) 0.0216(9) Uani d . . . 1.0 A 1
H H30A 0.610665 -0.164349 0.306056 0.032 Uiso calc U . R 1.0 A 1
H H30B 0.602734 -0.262926 0.261642 0.032 Uiso calc U . R 1.0 A 1
H H30C 0.606198 -0.32405 0.314043 0.032 Uiso calc U . R 1.0 A 1
C C31 0.5035(2) -0.3673(4) 0.28451(16) 0.0226(9) Uani d . . . 1.0 A 1
H H31A 0.515472 -0.440877 0.305327 0.034 Uiso calc U . R 1.0 A 1
H H31B 0.513755 -0.388239 0.251743 0.034 Uiso calc U . R 1.0 A 1
H H31C 0.463597 -0.357073 0.286695 0.034 Uiso calc U . R 1.0 A 1
C C32 0.5102(2) -0.1190(4) 0.26948(15) 0.0217(9) Uani d . . . 1.0 A 1
H H32A 0.470122 -0.113401 0.272369 0.032 Uiso calc U . R 1.0 A 1
H H32B 0.520046 -0.134733 0.236279 0.032 Uiso calc U . R 1.0 A 1
H H32C 0.526649 -0.034142 0.280298 0.032 Uiso calc U . R 1.0 A 1
C C33 0.46561(16) -0.2245(4) 0.47367(14) 0.0129(7) Uani d . . . 1.0 A 1
C C34 0.43437(18) -0.3585(4) 0.47508(16) 0.0183(8) Uani d . . . 1.0 A 1
H H34A 0.405277 -0.35759 0.451097 0.027 Uiso calc U . R 1.0 A 1
H H34B 0.418053 -0.370889 0.506512 0.027 Uiso calc U . R 1.0 A 1
H H34C 0.459779 -0.432999 0.468517 0.027 Uiso calc U . R 1.0 A 1
C C35 0.51237(18) -0.2269(4) 0.51014(16) 0.0181(8) Uani d . . . 1.0 A 1
H H35A 0.537829 -0.300408 0.502485 0.027 Uiso calc U . R 1.0 A 1
H H35B 0.497101 -0.241335 0.541856 0.027 Uiso calc U . R 1.0 A 1
H H35C 0.532025 -0.14054 0.509344 0.027 Uiso calc U . R 1.0 A 1
C C36 0.42672(17) -0.1087(4) 0.48496(14) 0.0180(8) Uani d . . . 1.0 A 1
H H36A 0.446909 -0.023074 0.48399 0.027 Uiso calc U . R 1.0 A 1
H H36B 0.411152 -0.1217 0.516644 0.027 Uiso calc U . R 1.0 A 1
H H36C 0.397052 -0.10665 0.461524 0.027 Uiso calc U . R 1.0 A 1
C C37 0.42322(15) 0.1320(3) 0.36539(13) 0.0113(7) Uani d . . . 1.0 A 1
C C38 0.37548(16) 0.1263(4) 0.40188(16) 0.0156(7) Uani d . . . 1.0 A 1
H H38A 0.355249 0.040132 0.398278 0.019 Uiso calc U . R 1.0 A 1
H H38B 0.390584 0.129875 0.434413 0.019 Uiso calc U . R 1.0 A 1
C C39 0.45329(17) 0.2657(4) 0.37179(16) 0.0152(8) Uani d . . . 1.0 A 1
H H39A 0.483792 0.271339 0.348689 0.018 Uiso calc U . R 1.0 A 1
H H39B 0.469223 0.26964 0.404023 0.018 Uiso calc U . R 1.0 A 1
C C40 0.39830(17) 0.1278(4) 0.31498(14) 0.0158(8) Uani d . . . 1.0 A 1
H H40A 0.428037 0.132735 0.291141 0.019 Uiso calc U . R 1.0 A 1
H H40B 0.378333 0.041701 0.310357 0.019 Uiso calc U . R 1.0 A 1
C C41 0.35878(19) 0.2469(4) 0.30820(17) 0.0199(9) Uani d . . . 1.0 A 1
H H41 0.343028 0.24315 0.275507 0.024 Uiso calc U . R 1.0 A 1
C C42 0.39005(19) 0.3798(4) 0.31439(16) 0.0217(9) Uani d . . . 1.0 A 1
H H42A 0.364834 0.456984 0.309524 0.026 Uiso calc U . R 1.0 A 1
H H42B 0.419805 0.38583 0.290596 0.026 Uiso calc U . R 1.0 A 1
C C43 0.41457(18) 0.3857(4) 0.36465(15) 0.0185(8) Uani d . . . 1.0 A 1
H H43 0.435206 0.472216 0.368927 0.022 Uiso calc U . R 1.0 A 1
C C44 0.36725(18) 0.3778(4) 0.40091(17) 0.0214(8) Uani d . . . 1.0 A 1
H H44A 0.382207 0.382664 0.433473 0.026 Uiso calc U . R 1.0 A 1
H H44B 0.341957 0.454991 0.396314 0.026 Uiso calc U . R 1.0 A 1
C C45 0.33615(18) 0.2451(4) 0.39424(18) 0.0211(9) Uani d . . . 1.0 A 1
H H45 0.3057 0.239861 0.417935 0.025 Uiso calc U . R 1.0 A 1
C C46 0.31208(19) 0.2377(5) 0.34434(18) 0.0240(10) Uani d . . . 1.0 A 1
H H46A 0.285953 0.313052 0.33943 0.029 Uiso calc U . R 1.0 A 1
H H46B 0.291969 0.151603 0.340202 0.029 Uiso calc U . R 1.0 A 1
C C47 0.65651(16) -0.2309(4) 0.43130(15) 0.0120(7) Uani d . . . 1.0 A 1
C C48 0.68801(16) -0.3060(4) 0.39219(14) 0.0152(7) Uani d . . . 1.0 A 1
H H48A 0.688757 -0.250436 0.363034 0.018 Uiso calc U . R 1.0 A 1
H H48B 0.669246 -0.392205 0.384812 0.018 Uiso calc U . R 1.0 A 1
C C49 0.65614(16) -0.3152(4) 0.47649(14) 0.0165(7) Uani d . . . 1.0 A 1
H H49A 0.637286 -0.402178 0.470494 0.02 Uiso calc U . R 1.0 A 1
H H49B 0.635734 -0.266661 0.501583 0.02 Uiso calc U . R 1.0 A 1
C C50 0.68685(16) -0.0966(4) 0.44140(15) 0.0157(7) Uani d . . . 1.0 A 1
H H50A 0.687293 -0.040633 0.412321 0.019 Uiso calc U . R 1.0 A 1
H H50B 0.666945 -0.045796 0.466266 0.019 Uiso calc U . R 1.0 A 1
C C51 0.74510(18) -0.2093(4) 0.50266(16) 0.0206(8) Uani d . . . 1.0 A 1
H H51A 0.783256 -0.227776 0.512857 0.025 Uiso calc U . R 1.0 A 1
H H51B 0.726293 -0.15979 0.528458 0.025 Uiso calc U . R 1.0 A 1
C C52 0.71540(17) -0.3422(4) 0.49316(14) 0.0187(8) Uani d . . . 1.0 A 1
H H52 0.714719 -0.397718 0.52276 0.022 Uiso calc U . R 1.0 A 1
C C53 0.74597(17) -0.4188(4) 0.45442(16) 0.0193(8) Uani d . . . 1.0 A 1
H H53A 0.727454 -0.506079 0.448294 0.023 Uiso calc U . R 1.0 A 1
H H53B 0.783969 -0.437829 0.464917 0.023 Uiso calc U . R 1.0 A 1
C C54 0.74721(16) -0.3346(4) 0.40880(14) 0.0170(7) Uani d . . . 1.0 A 1
H H54 0.767522 -0.384898 0.383563 0.02 Uiso calc U . R 1.0 A 1
C C55 0.77583(17) -0.2000(4) 0.41861(16) 0.0197(8) Uani d . . . 1.0 A 1
H H55A 0.776582 -0.145132 0.389296 0.024 Uiso calc U . R 1.0 A 1
H H55B 0.814208 -0.216852 0.428523 0.024 Uiso calc U . R 1.0 A 1
C C56 0.74561(16) -0.1226(4) 0.45759(15) 0.0172(8) Uani d . . . 1.0 A 1
H H56 0.7646 -0.034836 0.463927 0.021 Uiso calc U . R 1.0 A 1
C C57 0.6135(2) 0.1305(4) 0.34358(16) 0.0274(10) Uani d . . . 1.0 B 1
H H57A 0.586348 0.135184 0.317527 0.033 Uiso calc U . R 1.0 B 1
H H57B 0.640873 0.059883 0.335901 0.033 Uiso calc U . R 1.0 B 1
C C58 0.6413(2) 0.2658(4) 0.35025(19) 0.0227(10) Uani d . . . 1.0 B 1
H H58A 0.675291 0.272161 0.331115 0.027 Uiso calc U . R 1.0 B 1
H H58B 0.616519 0.341144 0.341652 0.027 Uiso calc U . R 1.0 B 1
C C59 0.65405(19) 0.2663(4) 0.4027(2) 0.0234(9) Uani d . . . 1.0 B 1
H H59A 0.688015 0.215099 0.409635 0.028 Uiso calc U . R 1.0 B 1
H H59B 0.657907 0.35961 0.414897 0.028 Uiso calc U . R 1.0 B 1
C C60 0.60421(19) 0.1974(4) 0.42324(16) 0.0227(9) Uani d . . . 1.0 B 1
H H60A 0.613699 0.151254 0.453271 0.027 Uiso calc U . R 1.0 B 1
H H60B 0.574816 0.264002 0.429615 0.027 Uiso calc U . R 1.0 B 1
C C61 0.3687(2) 1.1102(5) 0.18465(17) 0.0306(10) Uani d . . . 1.0 C 1
H H61A 0.396948 1.040472 0.190702 0.037 Uiso calc U . R 1.0 C 1
H H61B 0.341827 1.10859 0.210991 0.037 Uiso calc U . R 1.0 C 1
C C62 0.3948(2) 1.2479(4) 0.18078(18) 0.0235(10) Uani d . . . 1.0 C 1
H H62A 0.428334 1.254492 0.200511 0.028 Uiso calc U . R 1.0 C 1
H H62B 0.368932 1.32046 0.189885 0.028 Uiso calc U . R 1.0 C 1
C C63 0.40854(19) 1.2533(4) 0.12788(19) 0.0216(9) Uani d . . . 1.0 C 1
H H63A 0.411986 1.34763 0.116622 0.026 Uiso calc U . R 1.0 C 1
H H63B 0.442907 1.203857 0.120786 0.026 Uiso calc U . R 1.0 C 1
C C64 0.35925(18) 1.1839(4) 0.10603(16) 0.0221(8) Uani d . . . 1.0 C 1
H H64A 0.329627 1.250046 0.099751 0.026 Uiso calc U . R 1.0 C 1
H H64B 0.369479 1.139804 0.075823 0.026 Uiso calc U . R 1.0 C 1
N N3 0.21956(13) 1.0070(3) 0.15574(12) 0.0135(6) Uani d . . . 1.0 A 1
N N4 0.35466(13) 0.7953(3) 0.11276(12) 0.0143(6) Uani d . . . 1.0 A 1
N N5 0.51943(13) -0.2045(3) 0.35053(12) 0.0141(6) Uani d . . . 1.0 A 1
N N6 0.49036(13) -0.1989(3) 0.42626(11) 0.0118(6) Uani d . . . 1.0 A 1
N N7 0.46480(13) 0.0238(3) 0.37342(12) 0.0151(6) Uani d . . . 1.0 A 1
N N8 0.60090(13) -0.1888(3) 0.41532(12) 0.0151(6) Uani d . . . 1.0 A 1
O O1 0.58645(13) 0.1004(3) 0.38816(11) 0.0214(6) Uani d . . . 1.0 B 1
O O2 0.34148(12) 1.0847(3) 0.14020(11) 0.0228(6) Uani d . . . 1.0 C 1


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 N3 . 1.642(3) ?
P1 N2 . 1.685(3) ?
P1 N1 . 1.695(3) ?
P1 S1 . 1.9256(18) ?
P1 P2 . 2.5243(14) ?
P2 N4 . 1.628(3) ?
P2 N1 . 1.688(3) ?
P2 N2 . 1.697(3) ?
P2 S2 . 1.9328(13) ?
N1 C1 . 1.495(5) ?
N2 C5 . 1.492(5) ?
P1A N2A . 1.70(2) ?
P1A N1A . 1.70(2) ?
P1A S1A . 1.91(2) ?
P1A P2A . 2.519(17) ?
P2A N1A . 1.66(2) ?
P2A N2A . 1.70(2) ?
P2A S22 . 1.96(2) ?
P3 N7 . 1.637(3) ?
P3 N6 . 1.700(3) ?
P3 N5 . 1.706(3) ?
P3 S3 . 1.9218(14) ?
P3 P4 . 2.5281(14) ?
P4 N8 . 1.645(3) ?
P4 N5 . 1.684(4) ?
P4 N6 . 1.687(3) ?
P4 S4 . 1.9318(14) ?
P3A S3A . 1.90(2) ?
P3A P4A . 2.530(18) ?
P4A S4A . 1.94(2) ?
C1 C4 . 1.522(5) ?
C1 C2 . 1.527(6) ?
C1 C3 . 1.533(5) ?
C5 C7 . 1.521(6) ?
C5 C6 . 1.534(6) ?
C5 C8 . 1.535(6) ?
C9 N3 . 1.496(5) ?
C9 C11 . 1.531(6) ?
C9 C12 . 1.538(6) ?
C9 C10 . 1.541(5) ?
C10 C15 . 1.543(5) ?
C11 C17 . 1.541(6) ?
C12 C13 . 1.531(5) ?
C13 C18 . 1.528(7) ?
C13 C14 . 1.533(6) ?
C14 C15 . 1.535(6) ?
C15 C16 . 1.527(7) ?
C16 C17 . 1.539(6) ?
C17 C18 . 1.533(7) ?
C19 N4 . 1.495(5) ?
C19 C21 . 1.529(5) ?
C19 C22 . 1.535(5) ?
C19 C20 . 1.541(5) ?
C20 C25 . 1.528(6) ?
C21 C27 . 1.540(5) ?
C22 C23 . 1.545(5) ?
C23 C24 . 1.525(6) ?
C23 C28 . 1.529(6) ?
C24 C25 . 1.548(6) ?
C25 C26 . 1.527(6) ?
C26 C27 . 1.515(6) ?
C27 C28 . 1.531(6) ?
C29 N5 . 1.493(5) ?
C29 C30 . 1.518(6) ?
C29 C32 . 1.524(6) ?
C29 C31 . 1.533(6) ?
C33 N6 . 1.489(5) ?
C33 C36 . 1.520(5) ?
C33 C34 . 1.530(5) ?
C33 C35 . 1.535(6) ?
C37 N7 . 1.491(5) ?
C37 C39 . 1.523(5) ?
C37 C40 . 1.547(5) ?
C37 C38 . 1.554(5) ?
C38 C45 . 1.532(6) ?
C39 C43 . 1.530(5) ?
C40 C41 . 1.533(6) ?
C41 C42 . 1.530(6) ?
C41 C46 . 1.531(7) ?
C42 C43 . 1.540(6) ?
C43 C44 . 1.543(6) ?
C44 C45 . 1.528(6) ?
C45 C46 . 1.527(7) ?
C47 N8 . 1.487(5) ?
C47 C49 . 1.525(5) ?
C47 C48 . 1.536(5) ?
C47 C50 . 1.548(5) ?
C48 C54 . 1.542(5) ?
C49 C52 . 1.542(5) ?
C50 C56 . 1.524(5) ?
C51 C52 . 1.525(6) ?
C51 C56 . 1.535(6) ?
C52 C53 . 1.524(6) ?
C53 C54 . 1.534(6) ?
C54 C55 . 1.529(5) ?
C55 C56 . 1.530(6) ?
C57 O1 . 1.452(5) ?
C57 C58 . 1.513(6) ?
C58 C59 . 1.512(8) ?
C59 C60 . 1.509(7) ?
C60 O1 . 1.445(5) ?
C61 O2 . 1.441(6) ?
C61 C62 . 1.509(6) ?
C62 C63 . 1.531(7) ?
C63 C64 . 1.514(6) ?
C64 O2 . 1.443(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 P1 N2 . . 107.53(17) ?
N3 P1 N1 . . 109.91(17) ?
N2 P1 N1 . . 83.31(16) ?
N3 P1 S1 . . 114.37(13) ?
N2 P1 S1 . . 119.60(14) ?
N1 P1 S1 . . 118.06(14) ?
N3 P1 P2 . . 118.77(12) ?
N2 P1 P2 . . 41.91(12) ?
N1 P1 P2 . . 41.62(11) ?
S1 P1 P2 . . 126.85(7) ?
N4 P2 N1 . . 108.08(17) ?
N4 P2 N2 . . 108.66(17) ?
N1 P2 N2 . . 83.15(16) ?
N4 P2 S2 . . 114.28(13) ?
N1 P2 S2 . . 118.98(13) ?
N2 P2 S2 . . 119.54(13) ?
N4 P2 P1 . . 118.24(12) ?
N1 P2 P1 . . 41.83(11) ?
N2 P2 P1 . . 41.54(11) ?
S2 P2 P1 . . 127.47(6) ?
C1 N1 P2 . . 129.5(2) ?
C1 N1 P1 . . 130.3(3) ?
P2 N1 P1 . . 96.55(17) ?
C5 N2 P1 . . 129.9(3) ?
C5 N2 P2 . . 128.9(3) ?
P1 N2 P2 . . 96.55(17) ?
N2A P1A N1A . . 83.2(12) ?
N2A P1A S1A . . 118.3(19) ?
N1A P1A S1A . . 116.6(19) ?
N2A P1A P2A . . 42.2(9) ?
N1A P1A P2A . . 41.0(9) ?
S1A P1A P2A . . 127.6(11) ?
N1A P2A N2A . . 84.4(13) ?
N1A P2A S22 . . 117.0(18) ?
N2A P2A S22 . . 116.9(18) ?
N1A P2A P1A . . 42.2(9) ?
N2A P2A P1A . . 42.2(9) ?
S22 P2A P1A . . 127.3(11) ?
P2A N1A P1A . . 96.8(14) ?
P1A N2A P2A . . 95.6(14) ?
N7 P3 N6 . . 110.02(17) ?
N7 P3 N5 . . 107.78(17) ?
N6 P3 N5 . . 82.82(16) ?
N7 P3 S3 . . 114.40(13) ?
N6 P3 S3 . . 118.18(12) ?
N5 P3 S3 . . 119.48(13) ?
N7 P3 P4 . . 118.59(13) ?
N6 P3 P4 . . 41.54(11) ?
N5 P3 P4 . . 41.46(12) ?
S3 P3 P4 . . 127.01(6) ?
N8 P4 N5 . . 108.58(17) ?
N8 P4 N6 . . 108.95(17) ?
N5 P4 N6 . . 83.84(16) ?
N8 P4 S4 . . 113.73(13) ?
N5 P4 S4 . . 119.21(13) ?
N6 P4 S4 . . 118.78(13) ?
N8 P4 P3 . . 118.68(12) ?
N5 P4 P3 . . 42.10(12) ?
N6 P4 P3 . . 41.92(11) ?
S4 P4 P3 . . 127.59(7) ?
S3A P3A P4A . . 131.2(11) ?
S4A P4A P3A . . 126.7(11) ?
N1 C1 C4 . . 108.0(3) ?
N1 C1 C2 . . 107.9(3) ?
C4 C1 C2 . . 110.3(3) ?
N1 C1 C3 . . 111.1(3) ?
C4 C1 C3 . . 109.5(3) ?
C2 C1 C3 . . 110.1(3) ?
N2 C5 C7 . . 108.3(4) ?
N2 C5 C6 . . 111.6(3) ?
C7 C5 C6 . . 109.5(3) ?
N2 C5 C8 . . 108.0(3) ?
C7 C5 C8 . . 109.9(4) ?
C6 C5 C8 . . 109.4(4) ?
N3 C9 C11 . . 112.3(3) ?
N3 C9 C12 . . 112.5(3) ?
C11 C9 C12 . . 109.7(3) ?
N3 C9 C10 . . 105.5(3) ?
C11 C9 C10 . . 108.5(3) ?
C12 C9 C10 . . 108.1(3) ?
C9 C10 C15 . . 110.3(3) ?
C9 C11 C17 . . 110.1(3) ?
C13 C12 C9 . . 110.4(3) ?
C18 C13 C12 . . 109.2(4) ?
C18 C13 C14 . . 109.9(4) ?
C12 C13 C14 . . 109.3(4) ?
C13 C14 C15 . . 109.4(3) ?
C16 C15 C14 . . 109.7(4) ?
C16 C15 C10 . . 109.5(4) ?
C14 C15 C10 . . 109.0(3) ?
C15 C16 C17 . . 109.5(3) ?
C18 C17 C16 . . 109.5(4) ?
C18 C17 C11 . . 109.3(4) ?
C16 C17 C11 . . 109.2(4) ?
C13 C18 C17 . . 109.9(4) ?
N4 C19 C21 . . 112.6(3) ?
N4 C19 C22 . . 112.9(3) ?
C21 C19 C22 . . 110.0(3) ?
N4 C19 C20 . . 105.0(3) ?
C21 C19 C20 . . 108.9(3) ?
C22 C19 C20 . . 107.1(3) ?
C25 C20 C19 . . 111.3(3) ?
C19 C21 C27 . . 110.1(3) ?
C19 C22 C23 . . 109.9(3) ?
C24 C23 C28 . . 109.0(3) ?
C24 C23 C22 . . 109.9(3) ?
C28 C23 C22 . . 109.8(3) ?
C23 C24 C25 . . 109.1(3) ?
C26 C25 C20 . . 109.5(3) ?
C26 C25 C24 . . 108.8(3) ?
C20 C25 C24 . . 108.8(3) ?
C27 C26 C25 . . 110.2(3) ?
C26 C27 C28 . . 109.3(3) ?
C26 C27 C21 . . 109.8(3) ?
C28 C27 C21 . . 109.2(3) ?
C23 C28 C27 . . 109.8(3) ?
N5 C29 C30 . . 107.2(3) ?
N5 C29 C32 . . 108.5(3) ?
C30 C29 C32 . . 110.3(4) ?
N5 C29 C31 . . 111.0(3) ?
C30 C29 C31 . . 110.2(4) ?
C32 C29 C31 . . 109.6(4) ?
N6 C33 C36 . . 108.2(3) ?
N6 C33 C34 . . 111.8(3) ?
C36 C33 C34 . . 109.8(3) ?
N6 C33 C35 . . 107.7(3) ?
C36 C33 C35 . . 109.5(3) ?
C34 C33 C35 . . 109.7(3) ?
N7 C37 C39 . . 106.2(3) ?
N7 C37 C40 . . 112.8(3) ?
C39 C37 C40 . . 108.7(3) ?
N7 C37 C38 . . 112.4(3) ?
C39 C37 C38 . . 108.2(3) ?
C40 C37 C38 . . 108.4(3) ?
C45 C38 C37 . . 110.3(3) ?
C37 C39 C43 . . 111.3(3) ?
C41 C40 C37 . . 109.9(3) ?
C42 C41 C46 . . 110.2(4) ?
C42 C41 C40 . . 109.5(4) ?
C46 C41 C40 . . 109.7(4) ?
C41 C42 C43 . . 109.3(3) ?
C39 C43 C42 . . 109.3(3) ?
C39 C43 C44 . . 109.5(3) ?
C42 C43 C44 . . 108.6(4) ?
C45 C44 C43 . . 109.4(3) ?
C46 C45 C44 . . 110.2(4) ?
C46 C45 C38 . . 109.5(4) ?
C44 C45 C38 . . 109.4(4) ?
C45 C46 C41 . . 109.1(4) ?
N8 C47 C49 . . 113.7(3) ?
N8 C47 C48 . . 111.9(3) ?
C49 C47 C48 . . 109.8(3) ?
N8 C47 C50 . . 104.5(3) ?
C49 C47 C50 . . 108.6(3) ?
C48 C47 C50 . . 108.0(3) ?
C47 C48 C54 . . 109.7(3) ?
C47 C49 C52 . . 110.2(3) ?
C56 C50 C47 . . 111.0(3) ?
C52 C51 C56 . . 109.9(3) ?
C53 C52 C51 . . 108.9(3) ?
C53 C52 C49 . . 108.9(3) ?
C51 C52 C49 . . 110.4(3) ?
C52 C53 C54 . . 110.0(3) ?
C55 C54 C53 . . 109.3(3) ?
C55 C54 C48 . . 108.8(3) ?
C53 C54 C48 . . 109.7(3) ?
C54 C55 C56 . . 110.3(3) ?
C50 C56 C55 . . 108.7(3) ?
C50 C56 C51 . . 109.6(3) ?
C55 C56 C51 . . 108.7(3) ?
O1 C57 C58 . . 106.1(4) ?
C59 C58 C57 . . 102.5(4) ?
C60 C59 C58 . . 102.1(4) ?
O1 C60 C59 . . 106.1(4) ?
O2 C61 C62 . . 106.8(4) ?
C61 C62 C63 . . 101.2(4) ?
C64 C63 C62 . . 102.0(4) ?
O2 C64 C63 . . 105.9(3) ?
C9 N3 P1 . . 132.7(3) ?
C19 N4 P2 . . 133.6(2) ?
C29 N5 P4 . . 130.4(3) ?
C29 N5 P3 . . 129.3(3) ?
P4 N5 P3 . . 96.44(18) ?
C33 N6 P4 . . 129.4(3) ?
C33 N6 P3 . . 130.1(3) ?
P4 N6 P3 . . 96.54(17) ?
C37 N7 P3 . . 133.2(3) ?
C47 N8 P4 . . 133.4(3) ?
C60 O1 C57 . . 108.8(3) ?
C61 O2 C64 . . 109.0(3) ?

