# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_fg847m
_database_code_depnum_ccdc_archive 'CCDC 1829228'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H44 N4 O P2 S Se2'
_chemical_formula_iupac          ?
_chemical_formula_weight         584.49

_chemical_melting_point          ?

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

_cell_length_a                   20.6757(4)
_cell_length_b                   10.9903(2)
_cell_length_c                   11.8544(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2693.70(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9801
_cell_measurement_theta_min      2.7125
_cell_measurement_theta_max      30.9386
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208

_exptl_absorpt_coefficient_mu    2.958
_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  0.56
_exptl_absorpt_correction_T_max  0.68

_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            51161
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_full        30.99
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             4469
_reflns_number_gt                4082
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0456
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_number_reflns         4469
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_number_constraints    35
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+1.2168P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.373
_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'
Se Se -0.0929 2.2259 '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., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'

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
Se Se1 0.51490(2) 0.75 0.59744(2) 0.01405(4) Uani d T P S 1 . .
Se Se2 0.43315(2) 0.75 0.99846(2) 0.01383(4) Uani d T P S 1 . .
C C1 0.40335(5) 0.98654(9) 0.75385(9) 0.01292(18) Uani d . . . 1 . .
C C2 0.46725(6) 1.01932(11) 0.81084(10) 0.0208(2) Uani d . . . 1 . .
H H2A 0.467507 0.987418 0.888036 0.031 Uiso calc U . R 1 . .
H H2B 0.472089 1.108 0.812782 0.031 Uiso calc U . R 1 . .
H H2C 0.50317 0.983583 0.768274 0.031 Uiso calc U . R 1 . .
C C3 0.34658(6) 1.03954(10) 0.81992(11) 0.0214(2) Uani d . . . 1 . .
H H3A 0.305883 1.015105 0.784098 0.032 Uiso calc U . R 1 . .
H H3B 0.349723 1.128507 0.820493 0.032 Uiso calc U . R 1 . .
H H3C 0.347691 1.009022 0.89757 0.032 Uiso calc U . R 1 . .
C C4 0.40283(6) 1.03626(10) 0.63387(9) 0.0176(2) Uani d . . . 1 . .
H H4A 0.439206 1.001766 0.591594 0.026 Uiso calc U . R 1 . .
H H4B 0.406837 1.125083 0.63594 0.026 Uiso calc U . R 1 . .
H H4C 0.362134 1.013911 0.596917 0.026 Uiso calc U . R 1 . .
C C9 0.36925(7) 0.75 0.42137(12) 0.0146(3) Uani d T P S 1 . .
C C10 0.40275(7) 0.86372(13) 0.37669(10) 0.0269(3) Uani d . . . 1 . .
H H10A 0.447221 0.866622 0.40518 0.04 Uiso calc U . R 1 . .
H H10B 0.379223 0.936108 0.402112 0.04 Uiso calc U . R 1 . .
H H10C 0.403353 0.861558 0.294055 0.04 Uiso calc U . R 1 . .
C C11 0.29918(8) 0.75 0.38090(14) 0.0244(4) Uani d T P S 1 . .
H H11A 0.298226 0.75 0.298385 0.029 Uiso d U P R 1 . .
H H11B 0.278356 0.82693 0.405075 0.029 Uiso d U . R 1 . .
C C13 0.25832(7) 0.75 0.97668(12) 0.0134(3) Uani d T P S 1 . .
C C14 0.26968(5) 0.86365(11) 1.04847(9) 0.0187(2) Uani d . . . 1 . .
H H14A 0.315221 0.86726 1.071147 0.028 Uiso calc U . R 1 . .
H H14B 0.242282 0.860218 1.115852 0.028 Uiso calc U . R 1 . .
H H14C 0.258822 0.936273 1.004404 0.028 Uiso calc U . R 1 . .
C C15 0.18863(7) 0.75 0.93408(14) 0.0188(3) Uani d T P S 1 . .
H H15A 0.179827 0.826569 0.894596 0.028 Uiso calc U P R 0.5 A -1
H H15B 0.159014 0.741776 0.998168 0.028 Uiso calc U P R 0.5 A -1
H H15C 0.182332 0.681655 0.882133 0.028 Uiso calc U P R 0.5 A -1
C C17 0.11996(8) 0.87031(13) 0.63477(13) 0.0343(3) Uani d . . . 1 . .
H H17A 0.113457 0.860744 0.716178 0.051 Uiso calc U . R 1 . .
H H17B 0.078011 0.867803 0.596345 0.051 Uiso calc U . R 1 . .
H H17C 0.140994 0.948572 0.619804 0.051 Uiso calc U . R 1 . .
N N1 0.39474(4) 0.85218(7) 0.74864(7) 0.00978(15) Uani d . . . 1 . .
N N3 0.36529(6) 0.75 0.54736(10) 0.0116(2) Uani d T P S 1 . .
H H3 0.325188 0.75 0.572185 0.014 Uiso d U P R 1 . .
N N4 0.29937(6) 0.75 0.87324(10) 0.0116(2) Uani d T P S 1 . .
H H4 0.276617 0.75 0.810519 0.014 Uiso d U P R 1 . .
O O1 0.23089(6) 0.75 0.65136(11) 0.0445(5) Uani d T P S 1 . .
P P1 0.41828(2) 0.75 0.64961(3) 0.00866(7) Uani d T P S 1 . .
P P2 0.37738(2) 0.75 0.85078(3) 0.00860(7) Uani d T P S 1 . .
S S1 0.16979(2) 0.75 0.58384(3) 0.01940(8) Uani d T P S 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
Se1 P1 . 2.0912(4) ?
Se2 P2 . 2.0963(4) ?
C1 N1 . 1.4886(13) ?
C1 C4 . 1.5237(15) ?
C1 C3 . 1.5265(15) ?
C1 C2 . 1.5271(15) ?
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 ?
C9 N3 . 1.4957(19) ?
C9 C10 . 1.5239(15) ?
C9 C10 8_575 1.5239(15) ?
C9 C11 . 1.526(2) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.9783 ?
C11 H11B . 0.9911 ?
C11 H11B 8_575 0.9911 ?
C13 N4 . 1.4913(18) ?
C13 C15 . 1.527(2) ?
C13 C14 . 1.5295(14) ?
C13 C14 8_575 1.5296(14) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C17 S1 . 1.7817(14) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
N1 P2 . 1.6899(9) ?
N1 P1 . 1.6959(9) ?
N3 P1 . 1.6341(13) ?
N3 H3 . 0.8798 ?
N4 P2 . 1.6348(13) ?
N4 H4 . 0.8798 ?
O1 S1 . 1.4955(14) ?
P1 P2 . 2.5302(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
N1 C1 C4 . . 108.43(8) ?
N1 C1 C3 . . 107.93(8) ?
C4 C1 C3 . . 109.68(9) ?
N1 C1 C2 . . 110.84(8) ?
C4 C1 C2 . . 109.53(9) ?
C3 C1 C2 . . 110.38(10) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C1 C4 H4A . . 109.5 ?
C1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N3 C9 C10 . . 111.84(8) ?
N3 C9 C10 . 8_575 111.84(8) ?
C10 C9 C10 . 8_575 110.20(15) ?
N3 C9 C11 . . 105.18(12) ?
C10 C9 C11 . . 108.79(9) ?
C10 C9 C11 8_575 . 108.80(9) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 108.7 ?
H11A C11 H11B . . 106.3 ?
C9 C11 H11B . 8_575 108.74(4) ?
H11A C11 H11B . 8_575 106.3 ?
H11B C11 H11B . 8_575 117.1 ?
N4 C13 C15 . . 105.37(12) ?
N4 C13 C14 . . 111.72(8) ?
C15 C13 C14 . . 109.21(8) ?
N4 C13 C14 . 8_575 111.72(8) ?
C15 C13 C14 . 8_575 109.21(8) ?
C14 C13 C14 . 8_575 109.49(13) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
S1 C17 H17A . . 109.5 ?
S1 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
S1 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C1 N1 P2 . . 130.91(7) ?
C1 N1 P1 . . 130.63(7) ?
P2 N1 P1 . . 96.71(4) ?
C9 N3 P1 . . 134.75(10) ?
C9 N3 H3 . . 112.7 ?
P1 N3 H3 . . 112.6 ?
C13 N4 P2 . . 134.06(10) ?
C13 N4 H4 . . 113.0 ?
P2 N4 H4 . . 112.9 ?
N3 P1 N1 . . 108.72(4) ?
N3 P1 N1 . 8_575 108.72(4) ?
N1 P1 N1 . 8_575 82.93(6) ?
N3 P1 Se1 . . 114.91(5) ?
N1 P1 Se1 . . 118.62(3) ?
N1 P1 Se1 8_575 . 118.62(3) ?
N3 P1 P2 . . 118.36(5) ?
N1 P1 P2 . . 41.55(3) ?
N1 P1 P2 8_575 . 41.55(3) ?
Se1 P1 P2 . . 126.729(18) ?
N4 P2 N1 . . 109.04(4) ?
N4 P2 N1 . 8_575 109.04(4) ?
N1 P2 N1 . 8_575 83.29(6) ?
N4 P2 Se2 . . 114.00(5) ?
N1 P2 Se2 . . 118.79(3) ?
N1 P2 Se2 8_575 . 118.78(3) ?
N4 P2 P1 . . 118.90(5) ?
N1 P2 P1 . . 41.73(3) ?
N1 P2 P1 8_575 . 41.74(3) ?
Se2 P2 P1 . . 127.102(18) ?
O1 S1 C17 . . 107.89(7) ?
O1 S1 C17 . 8_575 107.89(7) ?
C17 S1 C17 . 8_575 95.83(10) ?

####################################################################### 
# 
# 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_fg854m
_database_code_depnum_ccdc_archive 'CCDC 1829231'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H138 N18 O3 P6 Se6'
_chemical_formula_iupac          ?
_chemical_formula_weight         1783.43
_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                   50.3437(18)
_cell_length_b                   17.1420(5)
_cell_length_c                   10.2119(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8812.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9824
_cell_measurement_theta_min      2.3215
_cell_measurement_theta_max      29.4847
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3696

_exptl_absorpt_coefficient_mu    2.647
_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  0.53
_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            103966
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_full        30.09
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             25800
_reflns_number_gt                22191
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0586
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      0.995
_refine_ls_number_reflns         25800
_refine_ls_number_parameters     1082
_refine_ls_number_restraints     1949
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0111P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.538
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 8956 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(2)

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., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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  'APEX3 (Bruker AXS Inc., 2017)'

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 0.75488(15) 0.7484(4) 0.4180(6) 0.0237(9) Uani d U P D 0.607(5) A 1
P P2 0.72350(7) 0.7090(2) 0.2326(5) 0.0159(5) Uani d U P D 0.607(5) A 1
Se Se1 0.76138(3) 0.70199(9) 0.60708(16) 0.0264(2) Uani d U P D 0.607(5) A 1
Se Se2 0.69827(2) 0.61153(8) 0.23128(10) 0.0234(2) Uani d U P D 0.607(5) A 1
C C1 0.70074(19) 0.7932(5) 0.4510(9) 0.0302(18) Uani d U P D 0.607(5) A 1
C C2 0.71196(19) 0.8616(5) 0.5309(10) 0.043(2) Uani d U P D 0.607(5) A 1
H H2A 0.727324 0.843841 0.581727 0.064 Uiso calc U P R 0.607(5) A 1
H H2B 0.698257 0.881261 0.590574 0.064 Uiso calc U P R 0.607(5) A 1
H H2C 0.717462 0.903479 0.471396 0.064 Uiso calc U P R 0.607(5) A 1
C C3 0.67848(17) 0.8196(4) 0.3622(8) 0.0351(18) Uani d U P D 0.607(5) A 1
H H3A 0.685026 0.860395 0.3032 0.053 Uiso calc U P R 0.607(5) A 1
H H3B 0.663876 0.840346 0.415248 0.053 Uiso calc U P R 0.607(5) A 1
H H3C 0.672096 0.775221 0.310529 0.053 Uiso calc U P R 0.607(5) A 1
C C4 0.6916(3) 0.7279(5) 0.5417(11) 0.038(3) Uani d U P D 0.607(5) A 1
H H4A 0.687633 0.681157 0.4899 0.058 Uiso calc U P R 0.607(5) A 1
H H4B 0.675539 0.744428 0.588509 0.058 Uiso calc U P R 0.607(5) A 1
H H4C 0.70564 0.716071 0.604978 0.058 Uiso calc U P R 0.607(5) A 1
C C5 0.77626(13) 0.6447(4) 0.2108(8) 0.0329(15) Uani d U P D 0.607(5) A 1
C C6 0.77053(17) 0.6341(5) 0.0621(7) 0.050(2) Uani d U P D 0.607(5) A 1
H H6A 0.771164 0.68498 0.018468 0.076 Uiso calc U P R 0.607(5) A 1
H H6B 0.752878 0.61103 0.05045 0.076 Uiso calc U P R 0.607(5) A 1
H H6C 0.783955 0.59957 0.023689 0.076 Uiso calc U P R 0.607(5) A 1
C C7 0.77490(16) 0.5641(5) 0.2752(9) 0.0371(19) Uani d U P D 0.607(5) A 1
H H7A 0.787876 0.529356 0.233794 0.056 Uiso calc U P R 0.607(5) A 1
H H7B 0.757014 0.542473 0.264206 0.056 Uiso calc U P R 0.607(5) A 1
H H7C 0.778925 0.568912 0.36871 0.056 Uiso calc U P R 0.607(5) A 1
C C8 0.80365(15) 0.6781(5) 0.2291(11) 0.058(2) Uani d U P D 0.607(5) A 1
H H8A 0.804537 0.729819 0.188564 0.087 Uiso calc U P R 0.607(5) A 1
H H8B 0.816733 0.643607 0.187936 0.087 Uiso calc U P R 0.607(5) A 1
H H8C 0.807507 0.682549 0.322906 0.087 Uiso calc U P R 0.607(5) A 1
C C9 0.78554(13) 0.8871(4) 0.4880(7) 0.0297(13) Uani d U P D 0.607(5) A 1
C C10 0.76879(15) 0.9151(4) 0.6029(6) 0.0429(17) Uani d U P D 0.607(5) A 1
H H10A 0.764733 0.870843 0.660322 0.064 Uiso calc U P R 0.607(5) A 1
H H10B 0.752204 0.937699 0.570051 0.064 Uiso calc U P R 0.607(5) A 1
H H10C 0.778655 0.954631 0.652188 0.064 Uiso calc U P R 0.607(5) A 1
C C11 0.79246(19) 0.9579(5) 0.4014(8) 0.0307(18) Uani d U P D 0.607(5) A 1
H H11A 0.804914 0.991932 0.448147 0.046 Uiso calc U P R 0.607(5) A 1
H H11B 0.776213 0.987082 0.381274 0.046 Uiso calc U P R 0.607(5) A 1
H H11C 0.800635 0.939858 0.319799 0.046 Uiso calc U P R 0.607(5) A 1
C C12 0.81101(12) 0.8491(3) 0.5329(8) 0.0432(17) Uani d U P D 0.607(5) A 1
H H12A 0.806858 0.805217 0.590874 0.065 Uiso calc U P R 0.607(5) A 1
H H12B 0.821827 0.887333 0.580285 0.065 Uiso calc U P R 0.607(5) A 1
H H12C 0.820888 0.83008 0.456588 0.065 Uiso calc U P R 0.607(5) A 1
C C13 0.70426(14) 0.7649(4) -0.0178(6) 0.0287(13) Uani d U P D 0.607(5) A 1
C C14 0.70741(17) 0.6896(4) -0.0963(7) 0.0467(19) Uani d U P D 0.607(5) A 1
H H14A 0.725819 0.684834 -0.126421 0.07 Uiso calc U P R 0.607(5) A 1
H H14B 0.695474 0.690749 -0.172032 0.07 Uiso calc U P R 0.607(5) A 1
H H14C 0.702961 0.644874 -0.04063 0.07 Uiso calc U P R 0.607(5) A 1
C C15 0.67525(13) 0.7785(4) 0.0203(8) 0.0409(16) Uani d U P D 0.607(5) A 1
H H15A 0.669333 0.736689 0.078817 0.061 Uiso calc U P R 0.607(5) A 1
H H15B 0.664198 0.778804 -0.058733 0.061 Uiso calc U P R 0.607(5) A 1
H H15C 0.673619 0.828836 0.065156 0.061 Uiso calc U P R 0.607(5) A 1
C C16 0.71368(17) 0.8349(4) -0.0975(9) 0.0352(19) Uani d U P D 0.607(5) A 1
H H16A 0.711833 0.882421 -0.045062 0.053 Uiso calc U P R 0.607(5) A 1
H H16B 0.702892 0.839457 -0.177026 0.053 Uiso calc U P R 0.607(5) A 1
H H16C 0.732356 0.827642 -0.121655 0.053 Uiso calc U P R 0.607(5) A 1
N N1 0.72338(17) 0.7652(6) 0.3681(10) 0.0205(15) Uani d U P D 0.607(5) A 1
N N2 0.75576(15) 0.6977(7) 0.2736(11) 0.0269(14) Uani d U P D 0.607(5) A 1
N N3 0.76993(19) 0.8330(6) 0.4009(8) 0.0247(16) Uani d U P D 0.607(5) A 1
H H3 0.768507 0.85117 0.320608 0.03 Uiso calc U P R 0.607(5) A 1
N N4 0.72155(14) 0.7638(4) 0.1020(7) 0.0199(13) Uani d U P D 0.607(5) A 1
H H4 0.733412 0.801522 0.101895 0.024 Uiso calc U P R 0.607(5) A 1
P P1A 0.7571(2) 0.7523(7) 0.4066(10) 0.0266(15) Uani d U P D 0.393(5) A 2
P P2A 0.72909(13) 0.6946(4) 0.2334(7) 0.0256(11) Uani d U P D 0.393(5) A 2
Se Se1A 0.76791(6) 0.69084(14) 0.5735(3) 0.0277(4) Uani d U P D 0.393(5) A 2
Se Se2A 0.70816(9) 0.58971(19) 0.22385(16) 0.0459(8) Uani d U P D 0.393(5) A 2
C C1A 0.6986(3) 0.7745(8) 0.4326(14) 0.027(2) Uani d U P D 0.393(5) A 2
C C2A 0.7028(2) 0.8486(8) 0.5157(14) 0.027(2) Uani d U P D 0.393(5) A 2
H H2A1 0.709868 0.890449 0.460114 0.04 Uiso calc U P R 0.393(5) A 2
H H2A2 0.7155 0.837508 0.586171 0.04 Uiso calc U P R 0.393(5) A 2
H H2A3 0.685858 0.865061 0.553555 0.04 Uiso calc U P R 0.393(5) A 2
C C3A 0.6779(2) 0.7927(7) 0.3275(12) 0.030(2) Uani d U P D 0.393(5) A 2
H H3A1 0.661352 0.809748 0.369541 0.045 Uiso calc U P R 0.393(5) A 2
H H3A2 0.674426 0.745677 0.275534 0.045 Uiso calc U P R 0.393(5) A 2
H H3A3 0.684492 0.834174 0.270227 0.045 Uiso calc U P R 0.393(5) A 2
C C4A 0.6888(4) 0.7070(8) 0.5187(15) 0.029(3) Uani d U P D 0.393(5) A 2
H H4A1 0.702891 0.691649 0.579655 0.043 Uiso calc U P R 0.393(5) A 2
H H4A2 0.68411 0.662465 0.463095 0.043 Uiso calc U P R 0.393(5) A 2
H H4A3 0.673136 0.723777 0.568164 0.043 Uiso calc U P R 0.393(5) A 2
C C5A 0.7849(2) 0.6486(7) 0.2501(11) 0.034(2) Uani d U P D 0.393(5) A 2
C C6A 0.7840(3) 0.5676(8) 0.3169(16) 0.047(3) Uani d U P D 0.393(5) A 2
H H6A1 0.798973 0.535966 0.286626 0.07 Uiso calc U P R 0.393(5) A 2
H H6A2 0.767275 0.54134 0.294225 0.07 Uiso calc U P R 0.393(5) A 2
H H6A3 0.78502 0.574058 0.412079 0.07 Uiso calc U P R 0.393(5) A 2
C C7A 0.8090(2) 0.6932(7) 0.2941(12) 0.038(2) Uani d U P D 0.393(5) A 2
H H7A1 0.808591 0.745833 0.256699 0.057 Uiso calc U P R 0.393(5) A 2
H H7A2 0.82509 0.666169 0.264437 0.057 Uiso calc U P R 0.393(5) A 2
H H7A3 0.809132 0.696689 0.389915 0.057 Uiso calc U P R 0.393(5) A 2
C C8A 0.7839(2) 0.6411(7) 0.1018(11) 0.045(3) Uani d U P D 0.393(5) A 2
H H8A1 0.783202 0.693184 0.062384 0.068 Uiso calc U P R 0.393(5) A 2
H H8A2 0.768092 0.61147 0.076358 0.068 Uiso calc U P R 0.393(5) A 2
H H8A3 0.799851 0.613823 0.071005 0.068 Uiso calc U P R 0.393(5) A 2
C C9A 0.7955(2) 0.8696(6) 0.4464(11) 0.033(2) Uani d U P D 0.393(5) A 2
C C10A 0.7870(2) 0.8901(6) 0.5860(11) 0.050(3) Uani d U P D 0.393(5) A 2
H H10D 0.782835 0.842079 0.633973 0.074 Uiso calc U P R 0.393(5) A 2
H H10E 0.771234 0.923533 0.583055 0.074 Uiso calc U P R 0.393(5) A 2
H H10F 0.80147 0.917683 0.630424 0.074 Uiso calc U P R 0.393(5) A 2
C C11A 0.82112(18) 0.8232(6) 0.4484(11) 0.042(2) Uani d U P D 0.393(5) A 2
H H11D 0.818019 0.772855 0.491049 0.063 Uiso calc U P R 0.393(5) A 2
H H11E 0.834684 0.852278 0.49694 0.063 Uiso calc U P R 0.393(5) A 2
H H11F 0.827211 0.814581 0.358386 0.063 Uiso calc U P R 0.393(5) A 2
C C12A 0.8000(3) 0.9447(8) 0.3631(15) 0.043(3) Uani d U P D 0.393(5) A 2
H H12D 0.812773 0.978779 0.407621 0.064 Uiso calc U P R 0.393(5) A 2
H H12E 0.783097 0.972312 0.352502 0.064 Uiso calc U P R 0.393(5) A 2
H H12F 0.806971 0.930297 0.276787 0.064 Uiso calc U P R 0.393(5) A 2
C C13A 0.7146(2) 0.7402(6) -0.0279(10) 0.037(2) Uani d U P D 0.393(5) A 2
C C14A 0.7239(3) 0.6655(6) -0.0985(10) 0.052(3) Uani d U P D 0.393(5) A 2
H H14D 0.742857 0.669561 -0.118592 0.079 Uiso calc U P R 0.393(5) A 2
H H14E 0.713832 0.659173 -0.180066 0.079 Uiso calc U P R 0.393(5) A 2
H H14F 0.720808 0.620247 -0.041841 0.079 Uiso calc U P R 0.393(5) A 2
C C15A 0.6845(2) 0.7431(8) -0.0132(11) 0.052(3) Uani d U P D 0.393(5) A 2
H H15D 0.678488 0.698626 0.039267 0.078 Uiso calc U P R 0.393(5) A 2
H H15E 0.676181 0.740892 -0.100002 0.078 Uiso calc U P R 0.393(5) A 2
H H15F 0.679369 0.791798 0.030418 0.078 Uiso calc U P R 0.393(5) A 2
C C16A 0.7234(3) 0.8116(7) -0.1053(14) 0.044(3) Uani d U P D 0.393(5) A 2
H H16D 0.719292 0.858899 -0.05511 0.066 Uiso calc U P R 0.393(5) A 2
H H16E 0.713868 0.813139 -0.189063 0.066 Uiso calc U P R 0.393(5) A 2
H H16F 0.742515 0.808903 -0.121508 0.066 Uiso calc U P R 0.393(5) A 2
N N1A 0.7244(3) 0.7530(10) 0.3665(15) 0.020(2) Uani d U P D 0.393(5) A 2
N N2A 0.7603(2) 0.6936(11) 0.2782(17) 0.029(2) Uani d U P D 0.393(5) A 2
N N3A 0.7738(3) 0.8298(9) 0.3740(14) 0.027(2) Uani d U P D 0.393(5) A 2
H H3A4 0.769254 0.852749 0.300252 0.033 Uiso calc U P R 0.393(5) A 2
N N4A 0.7276(2) 0.7466(7) 0.1008(11) 0.026(2) Uani d U P D 0.393(5) A 2
H H4A4 0.737058 0.789678 0.10747 0.032 Uiso calc U P R 0.393(5) A 2
C C17 0.88596(6) 0.48902(17) 0.6236(4) 0.0300(7) Uani d . . . 1.0 . .
C C18 0.88221(8) 0.40459(17) 0.6730(4) 0.0468(10) Uani d . . . 1.0 . .
H H18A 0.899631 0.381027 0.689494 0.07 Uiso calc U . R 1.0 . .
H H18B 0.872775 0.374076 0.606472 0.07 Uiso calc U . R 1.0 . .
H H18C 0.871863 0.405068 0.754228 0.07 Uiso calc U . R 1.0 . .
C C19 0.90157(7) 0.4902(2) 0.4970(3) 0.0391(8) Uani d . . . 1.0 . .
H H19A 0.905233 0.544274 0.471921 0.059 Uiso calc U . R 1.0 . .
H H19B 0.891206 0.464709 0.427893 0.059 Uiso calc U . R 1.0 . .
H H19C 0.918366 0.46221 0.509209 0.059 Uiso calc U . R 1.0 . .
C C20 0.85896(7) 0.5270(2) 0.6025(4) 0.0418(9) Uani d . . . 1.0 . .
H H20A 0.848516 0.523465 0.683296 0.063 Uiso calc U . R 1.0 . .
H H20B 0.849575 0.500114 0.531654 0.063 Uiso calc U . R 1.0 . .
H H20C 0.86142 0.582005 0.579106 0.063 Uiso calc U . R 1.0 . .
C C21 0.93771(6) 0.61291(16) 1.0109(3) 0.0241(6) Uani d . . . 1.0 . .
C C22 0.93771(7) 0.54623(19) 1.1111(3) 0.0370(8) Uani d . . . 1.0 . .
H H22A 0.919388 0.533838 1.135874 0.056 Uiso calc U . R 1.0 . .
H H22B 0.947687 0.562224 1.189023 0.056 Uiso calc U . R 1.0 . .
H H22C 0.946076 0.500025 1.072428 0.056 Uiso calc U . R 1.0 . .
C C23 0.96607(6) 0.63423(19) 0.9737(3) 0.0319(7) Uani d . . . 1.0 . .
H H23A 0.975098 0.58815 0.938431 0.048 Uiso calc U . R 1.0 . .
H H23B 0.975559 0.652799 1.051466 0.048 Uiso calc U . R 1.0 . .
H H23C 0.965805 0.675475 0.907251 0.048 Uiso calc U . R 1.0 . .
C C24 0.92391(7) 0.68397(18) 1.0686(3) 0.0346(8) Uani d . . . 1.0 . .
H H24A 0.923466 0.725851 1.003317 0.052 Uiso calc U . R 1.0 . .
H H24B 0.933662 0.701742 1.146125 0.052 Uiso calc U . R 1.0 . .
H H24C 0.905719 0.670107 1.093581 0.052 Uiso calc U . R 1.0 . .
C C25 0.97274(6) 0.59153(15) 0.5717(3) 0.0207(6) Uani d . . . 1.0 . .
C C26 0.97418(6) 0.51937(17) 0.4845(3) 0.0308(7) Uani d . . . 1.0 . .
H H26A 0.974657 0.472452 0.539324 0.046 Uiso calc U . R 1.0 . .
H H26B 0.990271 0.521705 0.430705 0.046 Uiso calc U . R 1.0 . .
H H26C 0.95852 0.517598 0.42758 0.046 Uiso calc U . R 1.0 . .
C C27 0.97177(7) 0.66361(17) 0.4835(3) 0.0328(8) Uani d . . . 1.0 . .
H H27A 0.955325 0.662985 0.432149 0.049 Uiso calc U . R 1.0 . .
H H27B 0.987072 0.663222 0.424193 0.049 Uiso calc U . R 1.0 . .
H H27C 0.972286 0.710782 0.537646 0.049 Uiso calc U . R 1.0 . .
C C28 0.99733(6) 0.59548(19) 0.6589(3) 0.0305(7) Uani d . . . 1.0 . .
H H28A 0.996769 0.643275 0.711503 0.046 Uiso calc U . R 1.0 . .
H H28B 1.013317 0.595675 0.604176 0.046 Uiso calc U . R 1.0 . .
H H28C 0.99769 0.550016 0.717091 0.046 Uiso calc U . R 1.0 . .
C C29 0.85576(6) 0.71740(16) 0.8493(3) 0.0222(6) Uani d . . . 1.0 . .
C C30 0.85985(6) 0.79386(16) 0.7746(3) 0.0303(7) Uani d . . . 1.0 . .
H H30A 0.876496 0.818242 0.802895 0.045 Uiso calc U . R 1.0 . .
H H30B 0.844997 0.829221 0.792658 0.045 Uiso calc U . R 1.0 . .
H H30C 0.860673 0.783088 0.680455 0.045 Uiso calc U . R 1.0 . .
C C31 0.82965(6) 0.67977(19) 0.8061(4) 0.0338(8) Uani d . . . 1.0 . .
H H31A 0.830245 0.669484 0.711782 0.051 Uiso calc U . R 1.0 . .
H H31B 0.814874 0.715129 0.82556 0.051 Uiso calc U . R 1.0 . .
H H31C 0.827109 0.630574 0.853394 0.051 Uiso calc U . R 1.0 . .
C C32 0.85516(7) 0.73504(18) 0.9957(3) 0.0316(7) Uani d . . . 1.0 . .
H H32A 0.853438 0.686172 1.044734 0.047 Uiso calc U . R 1.0 . .
H H32B 0.839992 0.768926 1.015271 0.047 Uiso calc U . R 1.0 . .
H H32C 0.871654 0.761362 1.021013 0.047 Uiso calc U . R 1.0 . .
C C33 0.87756(6) 0.06071(16) 0.3835(3) 0.0214(6) Uani d . . . 1.0 . .
C C34 0.87320(6) -0.01647(17) 0.4556(3) 0.0278(7) Uani d . . . 1.0 . .
H H34A 0.871525 -0.05886 0.391714 0.042 Uiso calc U . R 1.0 . .
H H34B 0.856924 -0.013231 0.507949 0.042 Uiso calc U . R 1.0 . .
H H34C 0.888357 -0.026776 0.513254 0.042 Uiso calc U . R 1.0 . .
C C35 0.85512(6) 0.0749(2) 0.2858(3) 0.0321(7) Uani d . . . 1.0 . .
H H35A 0.858599 0.123197 0.237244 0.048 Uiso calc U . R 1.0 . .
H H35B 0.838246 0.079676 0.332919 0.048 Uiso calc U . R 1.0 . .
H H35C 0.854126 0.031086 0.224399 0.048 Uiso calc U . R 1.0 . .
C C36 0.87884(7) 0.12762(17) 0.4821(3) 0.0316(7) Uani d . . . 1.0 . .
H H36A 0.892889 0.117156 0.546191 0.047 Uiso calc U . R 1.0 . .
H H36B 0.861747 0.132159 0.527384 0.047 Uiso calc U . R 1.0 . .
H H36C 0.882715 0.17646 0.436041 0.047 Uiso calc U . R 1.0 . .
C C37 0.96869(6) 0.01872(17) 0.1555(3) 0.0276(7) Uani d . . . 1.0 . .
C C38 0.98927(6) 0.07897(19) 0.1960(4) 0.0370(8) Uani d . . . 1.0 . .
H H38A 0.983873 0.130522 0.164227 0.055 Uiso calc U . R 1.0 . .
H H38B 1.00654 0.065164 0.158281 0.055 Uiso calc U . R 1.0 . .
H H38C 0.990671 0.080062 0.291747 0.055 Uiso calc U . R 1.0 . .
C C39 0.97645(7) -0.06190(17) 0.2073(4) 0.0355(8) Uani d . . . 1.0 . .
H H39A 0.977344 -0.060406 0.303165 0.053 Uiso calc U . R 1.0 . .
H H39B 0.993843 -0.07662 0.172008 0.053 Uiso calc U . R 1.0 . .
H H39C 0.963137 -0.100293 0.179998 0.053 Uiso calc U . R 1.0 . .
C C40 0.96674(7) 0.0167(2) 0.0072(3) 0.0357(8) Uani d . . . 1.0 . .
H H40A 0.953734 -0.02286 -0.019218 0.054 Uiso calc U . R 1.0 . .
H H40B 0.984137 0.003639 -0.029959 0.054 Uiso calc U . R 1.0 . .
H H40C 0.961097 0.067892 -0.025103 0.054 Uiso calc U . R 1.0 . .
C C41 0.95075(7) 0.22833(18) 0.4580(3) 0.0342(8) Uani d . . . 1.0 . .
C C42 0.94688(8) 0.30866(17) 0.3961(4) 0.0447(10) Uani d . . . 1.0 . .
H H42A 0.955667 0.31006 0.310503 0.067 Uiso calc U . R 1.0 . .
H H42B 0.954625 0.348613 0.453136 0.067 Uiso calc U . R 1.0 . .
H H42C 0.927857 0.318845 0.384967 0.067 Uiso calc U . R 1.0 . .
C C43 0.93756(9) 0.2274(2) 0.5917(4) 0.0492(11) Uani d . . . 1.0 . .
H H43A 0.918458 0.236555 0.581692 0.074 Uiso calc U . R 1.0 . .
H H43B 0.945275 0.268463 0.646588 0.074 Uiso calc U . R 1.0 . .
H H43C 0.94045 0.176533 0.633198 0.074 Uiso calc U . R 1.0 . .
C C44 0.98053(8) 0.2126(2) 0.4698(4) 0.0501(11) Uani d . . . 1.0 . .
H H44A 0.983369 0.159335 0.501644 0.075 Uiso calc U . R 1.0 . .
H H44B 0.988409 0.249771 0.531573 0.075 Uiso calc U . R 1.0 . .
H H44C 0.988926 0.218689 0.383823 0.075 Uiso calc U . R 1.0 . .
C C45 0.88665(7) 0.06619(17) -0.0775(3) 0.0258(7) Uani d . . . 1.0 . .
C C46 0.88179(7) 0.14853(18) -0.1290(3) 0.0327(7) Uani d . . . 1.0 . .
H H46A 0.871305 0.177991 -0.065038 0.049 Uiso calc U . R 1.0 . .
H H46B 0.872082 0.145766 -0.212068 0.049 Uiso calc U . R 1.0 . .
H H46C 0.898859 0.174722 -0.142995 0.049 Uiso calc U . R 1.0 . .
C C47 0.85995(7) 0.02453(19) -0.0641(4) 0.0376(8) Uani d . . . 1.0 . .
H H47A 0.862784 -0.027782 -0.028037 0.056 Uiso calc U . R 1.0 . .
H H47B 0.851558 0.020302 -0.150436 0.056 Uiso calc U . R 1.0 . .
H H47C 0.848392 0.054356 -0.005359 0.056 Uiso calc U . R 1.0 . .
C C48 0.90431(8) 0.0216(2) -0.1722(3) 0.0409(9) Uani d . . . 1.0 . .
H H48A 0.921459 0.048246 -0.180092 0.061 Uiso calc U . R 1.0 . .
H H48B 0.895738 0.019205 -0.258218 0.061 Uiso calc U . R 1.0 . .
H H48C 0.907138 -0.031461 -0.139196 0.061 Uiso calc U . R 1.0 . .
C C49 0.86831(7) 0.34684(19) 0.2153(4) 0.0385(8) Uani d . . . 1.0 . .
H H49A 0.85656 0.303482 0.191662 0.058 Uiso calc U . R 1.0 . .
H H49B 0.858076 0.395451 0.217533 0.058 Uiso calc U . R 1.0 . .
H H49C 0.876067 0.337099 0.301782 0.058 Uiso calc U . R 1.0 . .
C C50 0.90683(7) 0.29480(17) 0.1015(3) 0.0332(8) Uani d . . . 1.0 . .
C C51 0.94698(8) 0.25096(19) -0.0096(4) 0.0441(9) Uani d . . . 1.0 . .
H H51A 0.958185 0.246587 0.068516 0.066 Uiso calc U . R 1.0 . .
H H51B 0.957834 0.267928 -0.084037 0.066 Uiso calc U . R 1.0 . .
H H51C 0.939032 0.200103 -0.029229 0.066 Uiso calc U . R 1.0 . .
C C52 0.94081(8) 0.8264(2) 0.7137(4) 0.0430(9) Uani d . . . 1.0 . .
H H52A 0.926978 0.812808 0.777236 0.065 Uiso calc U . R 1.0 . .
H H52B 0.948676 0.876745 0.737277 0.065 Uiso calc U . R 1.0 . .
H H52C 0.954613 0.786074 0.714125 0.065 Uiso calc U . R 1.0 . .
C C53 0.91382(7) 0.77530(17) 0.5356(3) 0.0298(7) Uani d . . . 1.0 . .
C C54 0.88432(8) 0.7327(2) 0.3630(4) 0.0438(9) Uani d . . . 1.0 . .
H H54A 0.893313 0.682652 0.349508 0.066 Uiso calc U . R 1.0 . .
H H54B 0.87769 0.752261 0.278987 0.066 Uiso calc U . R 1.0 . .
H H54C 0.8694 0.725563 0.423486 0.066 Uiso calc U . R 1.0 . .
C C55 0.80131(8) 0.9082(2) -0.0568(5) 0.0467(10) Uani d . . . 1.0 . .
H H55A 0.813101 0.894188 0.015774 0.07 Uiso calc U . R 1.0 . .
H H55B 0.811831 0.930339 -0.128576 0.07 Uiso calc U . R 1.0 . .
H H55C 0.791987 0.861572 -0.087795 0.07 Uiso calc U . R 1.0 . .
C C56 0.76366(7) 0.94602(17) 0.0771(3) 0.0300(7) Uani d . . . 1.0 . .
C C57 0.72531(8) 0.9888(2) 0.2058(4) 0.0493(10) Uani d . . . 1.0 . .
H H57A 0.709032 0.974079 0.159375 0.074 Uiso calc U . R 1.0 . .
H H57B 0.722153 1.036753 0.255844 0.074 Uiso calc U . R 1.0 . .
H H57C 0.730447 0.946824 0.265768 0.074 Uiso calc U . R 1.0 . .
N N5 0.90086(5) 0.53458(12) 0.7244(3) 0.0193(5) Uani d . . . 1.0 . .
N N6 0.92338(5) 0.58905(12) 0.8899(2) 0.0176(5) Uani d . . . 1.0 . .
N N7 0.94782(5) 0.59411(12) 0.6506(2) 0.0182(5) Uani d . . . 1.0 . .
H H7 0.938495 0.636563 0.635335 0.022 Uiso calc U . R 1.0 . .
N N8 0.87903(4) 0.66754(12) 0.8141(2) 0.0187(5) Uani d . . . 1.0 . .
H H8 0.889116 0.689559 0.754207 0.022 Uiso calc U . R 1.0 . .
N N9 0.90317(4) 0.05821(12) 0.3111(2) 0.0152(4) Uani d . . . 1.0 . .
N N10 0.94244(4) 0.04354(12) 0.2094(2) 0.0170(5) Uani d . . . 1.0 . .
N N11 0.93810(5) 0.17223(13) 0.3655(2) 0.0217(5) Uani d . . . 1.0 . .
H H11 0.930849 0.195723 0.297763 0.026 Uiso calc U . R 1.0 . .
N N12 0.89988(5) 0.07650(13) 0.0524(2) 0.0189(5) Uani d . . . 1.0 . .
H H12 0.902131 0.125964 0.072613 0.023 Uiso calc U . R 1.0 . .
N N13 0.92608(6) 0.30769(15) 0.0139(3) 0.0425(8) Uani d . . . 1.0 . .
H H13 0.92609 0.351642 -0.030614 0.051 Uiso calc U . R 1.0 . .
N N14 0.88911(6) 0.35338(14) 0.1201(3) 0.0428(8) Uani d . . . 1.0 . .
H H14 0.890404 0.396159 0.072932 0.051 Uiso calc U . R 1.0 . .
N N15 0.92924(6) 0.83157(15) 0.5843(3) 0.0404(7) Uani d . . . 1.0 . .
H H15 0.932465 0.873107 0.536251 0.049 Uiso calc U . R 1.0 . .
N N16 0.90273(6) 0.78791(15) 0.4174(3) 0.0369(7) Uani d . . . 1.0 . .
H H16 0.906801 0.830312 0.373204 0.044 Uiso calc U . R 1.0 . .
N N17 0.78213(6) 0.96532(14) -0.0125(3) 0.0363(7) Uani d . . . 1.0 . .
H H17 0.782555 1.013001 -0.04433 0.044 Uiso calc U . R 1.0 . .
N N18 0.74638(6) 1.00194(16) 0.1122(3) 0.0380(7) Uani d . . . 1.0 . .
H H18 0.747954 1.048493 0.076678 0.046 Uiso calc U . R 1.0 . .
O O1 0.90476(5) 0.23275(11) 0.1628(2) 0.0336(6) Uani d . . . 1.0 . .
O O2 0.90971(4) 0.71368(11) 0.5957(2) 0.0305(5) Uani d . . . 1.0 . .
O O3 0.76282(5) 0.87880(11) 0.1242(3) 0.0358(6) Uani d . . . 1.0 . .
P P3 0.93367(2) 0.53771(4) 0.75798(7) 0.01578(14) Uani d . . . 1.0 . .
P P4 0.89037(2) 0.58308(4) 0.85854(8) 0.01715(14) Uani d . . . 1.0 . .
P P5 0.93450(2) 0.07799(4) 0.35981(7) 0.01526(13) Uani d . . . 1.0 . .
P P6 0.91107(2) 0.01858(4) 0.16513(7) 0.01506(13) Uani d . . . 1.0 . .
Se Se3 0.95458(2) 0.43380(2) 0.79202(4) 0.02451(7) Uani d . . . 1.0 . .
Se Se4 0.86573(2) 0.52518(2) 0.99278(4) 0.03148(8) Uani d . . . 1.0 . .
Se Se5 0.95000(2) 0.02069(2) 0.52395(3) 0.02427(7) Uani d . . . 1.0 . .
Se Se6 0.90340(2) -0.09978(2) 0.13075(4) 0.02668(7) Uani d . . . 1.0 . .


_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 . 1.645(9) ?
P1 N1 . 1.690(9) ?
P1 N2 . 1.712(9) ?
P1 Se1 . 2.114(7) ?
P1 P2 . 2.556(7) ?
P2 N4 . 1.634(7) ?
P2 N1 . 1.685(8) ?
P2 N2 . 1.688(7) ?
P2 Se2 . 2.099(4) ?
C1 N1 . 1.499(9) ?
C1 C3 . 1.511(10) ?
C1 C4 . 1.524(10) ?
C1 C2 . 1.537(9) ?
C5 C8 . 1.505(9) ?
C5 N2 . 1.517(8) ?
C5 C7 . 1.532(10) ?
C5 C6 . 1.556(10) ?
C9 N3 . 1.507(8) ?
C9 C12 . 1.509(8) ?
C9 C10 . 1.522(9) ?
C9 C11 . 1.542(10) ?
C13 N4 . 1.502(8) ?
C13 C16 . 1.525(8) ?
C13 C14 . 1.527(8) ?
C13 C15 . 1.530(9) ?
P1A N3A . 1.608(13) ?
P1A N2A . 1.661(14) ?
P1A N1A . 1.696(13) ?
P1A Se1A . 2.077(10) ?
P1A P2A . 2.467(10) ?
P2A N4A . 1.623(11) ?
P2A N2A . 1.639(12) ?
P2A N1A . 1.704(12) ?
P2A Se2A . 2.086(7) ?
C1A N1A . 1.508(14) ?
C1A C3A . 1.530(14) ?
C1A C4A . 1.535(14) ?
C1A C2A . 1.543(13) ?
C5A N2A . 1.485(13) ?
C5A C7A . 1.505(13) ?
C5A C8A . 1.521(14) ?
C5A C6A . 1.548(15) ?
C9A N3A . 1.487(13) ?
C9A C11A . 1.513(12) ?
C9A C10A . 1.530(14) ?
C9A C12A . 1.560(15) ?
C13A N4A . 1.473(12) ?
C13A C16A . 1.523(12) ?
C13A C15A . 1.526(15) ?
C13A C14A . 1.542(14) ?
C17 N5 . 1.494(4) ?
C17 C19 . 1.513(5) ?
C17 C20 . 1.522(4) ?
C17 C18 . 1.544(4) ?
C21 N6 . 1.487(4) ?
C21 C24 . 1.521(4) ?
C21 C23 . 1.522(4) ?
C21 C22 . 1.534(4) ?
C25 N7 . 1.492(4) ?
C25 C26 . 1.526(4) ?
C25 C28 . 1.526(4) ?
C25 C27 . 1.530(4) ?
C29 N8 . 1.494(3) ?
C29 C32 . 1.525(4) ?
C29 C31 . 1.529(4) ?
C29 C30 . 1.531(4) ?
C33 N9 . 1.487(3) ?
C33 C35 . 1.527(4) ?
C33 C36 . 1.528(4) ?
C33 C34 . 1.530(4) ?
C37 N10 . 1.493(4) ?
C37 C40 . 1.519(5) ?
C37 C38 . 1.520(4) ?
C37 C39 . 1.530(4) ?
C41 N11 . 1.491(4) ?
C41 C43 . 1.519(5) ?
C41 C42 . 1.528(5) ?
C41 C44 . 1.528(5) ?
C45 N12 . 1.495(4) ?
C45 C48 . 1.520(4) ?
C45 C46 . 1.526(4) ?
C45 C47 . 1.528(5) ?
C49 N14 . 1.433(5) ?
C50 O1 . 1.239(3) ?
C50 N13 . 1.337(5) ?
C50 N14 . 1.357(4) ?
C51 N13 . 1.453(4) ?
C52 N15 . 1.446(5) ?
C53 O2 . 1.239(3) ?
C53 N15 . 1.334(4) ?
C53 N16 . 1.347(4) ?
C54 N16 . 1.436(5) ?
C55 N17 . 1.447(4) ?
C56 O3 . 1.249(3) ?
C56 N18 . 1.343(4) ?
C56 N17 . 1.346(4) ?
C57 N18 . 1.446(5) ?
N5 P4 . 1.687(3) ?
N5 P3 . 1.688(2) ?
N6 P3 . 1.691(2) ?
N6 P4 . 1.695(2) ?
N7 P3 . 1.626(2) ?
N8 P4 . 1.621(2) ?
N9 P6 . 1.685(2) ?
N9 P5 . 1.688(2) ?
N10 P5 . 1.693(2) ?
N10 P6 . 1.698(2) ?
N11 P5 . 1.627(2) ?
N12 P6 . 1.621(2) ?
P3 Se3 . 2.0980(7) ?
P3 P4 . 2.5321(10) ?
P4 Se4 . 2.0984(8) ?
P5 Se5 . 2.0936(8) ?
P5 P6 . 2.5260(10) ?
P6 Se6 . 2.0949(7) ?

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 N1 . . 104.5(7) ?
N3 P1 N2 . . 110.1(6) ?
N1 P1 N2 . . 81.4(4) ?
N3 P1 Se1 . . 110.9(4) ?
N1 P1 Se1 . . 119.0(6) ?
N2 P1 Se1 . . 126.3(6) ?
N3 P1 P2 . . 116.0(5) ?
N1 P1 P2 . . 40.7(3) ?
N2 P1 P2 . . 40.9(3) ?
Se1 P1 P2 . . 132.3(4) ?
N4 P2 N1 . . 110.0(5) ?
N4 P2 N2 . . 109.0(6) ?
N1 P2 N2 . . 82.3(4) ?
N4 P2 Se2 . . 114.6(3) ?
N1 P2 Se2 . . 117.3(5) ?
N2 P2 Se2 . . 119.5(5) ?
N4 P2 P1 . . 119.3(4) ?
N1 P2 P1 . . 40.8(3) ?
N2 P2 P1 . . 41.6(3) ?
Se2 P2 P1 . . 126.1(3) ?
N1 C1 C3 . . 108.7(7) ?
N1 C1 C4 . . 109.8(8) ?
C3 C1 C4 . . 111.1(9) ?
N1 C1 C2 . . 105.4(7) ?
C3 C1 C2 . . 111.2(7) ?
C4 C1 C2 . . 110.4(7) ?
C8 C5 N2 . . 110.0(7) ?
C8 C5 C7 . . 109.3(6) ?
N2 C5 C7 . . 109.2(7) ?
C8 C5 C6 . . 109.6(6) ?
N2 C5 C6 . . 110.9(6) ?
C7 C5 C6 . . 107.8(6) ?
N3 C9 C12 . . 110.9(7) ?
N3 C9 C10 . . 111.1(6) ?
C12 C9 C10 . . 111.9(6) ?
N3 C9 C11 . . 105.3(6) ?
C12 C9 C11 . . 108.8(6) ?
C10 C9 C11 . . 108.6(5) ?
N4 C13 C16 . . 105.3(6) ?
N4 C13 C14 . . 110.9(6) ?
C16 C13 C14 . . 110.6(6) ?
N4 C13 C15 . . 110.4(5) ?
C16 C13 C15 . . 108.2(5) ?
C14 C13 C15 . . 111.2(5) ?
C1 N1 P2 . . 130.5(7) ?
C1 N1 P1 . . 126.7(7) ?
P2 N1 P1 . . 98.5(4) ?
C5 N2 P2 . . 128.2(6) ?
C5 N2 P1 . . 133.3(7) ?
P2 N2 P1 . . 97.5(4) ?
C9 N3 P1 . . 136.1(7) ?
C13 N4 P2 . . 135.0(6) ?
N3A P1A N2A . . 106.6(10) ?
N3A P1A N1A . . 116.9(10) ?
N2A P1A N1A . . 84.9(7) ?
N3A P1A Se1A . . 116.8(7) ?
N2A P1A Se1A . . 108.3(9) ?
N1A P1A Se1A . . 117.2(9) ?
N3A P1A P2A . . 118.8(7) ?
N2A P1A P2A . . 41.3(4) ?
N1A P1A P2A . . 43.6(4) ?
Se1A P1A P2A . . 122.4(6) ?
N4A P2A N2A . . 106.4(9) ?
N4A P2A N1A . . 109.6(8) ?
N2A P2A N1A . . 85.3(6) ?
N4A P2A Se2A . . 114.3(5) ?
N2A P2A Se2A . . 119.3(7) ?
N1A P2A Se2A . . 118.2(7) ?
N4A P2A P1A . . 113.8(6) ?
N2A P2A P1A . . 42.0(5) ?
N1A P2A P1A . . 43.3(5) ?
Se2A P2A P1A . . 131.9(4) ?
N1A C1A C3A . . 108.9(11) ?
N1A C1A C4A . . 110.4(12) ?
C3A C1A C4A . . 109.6(11) ?
N1A C1A C2A . . 109.2(10) ?
C3A C1A C2A . . 108.2(10) ?
C4A C1A C2A . . 110.5(10) ?
N2A C5A C7A . . 110.5(10) ?
N2A C5A C8A . . 102.1(10) ?
C7A C5A C8A . . 111.5(9) ?
N2A C5A C6A . . 110.9(12) ?
C7A C5A C6A . . 110.4(9) ?
C8A C5A C6A . . 111.2(10) ?
N3A C9A C11A . . 113.1(10) ?
N3A C9A C10A . . 111.2(9) ?
C11A C9A C10A . . 110.3(8) ?
N3A C9A C12A . . 102.4(10) ?
C11A C9A C12A . . 108.6(9) ?
C10A C9A C12A . . 111.0(9) ?
N4A C13A C16A . . 105.9(9) ?
N4A C13A C15A . . 110.7(9) ?
C16A C13A C15A . . 108.1(10) ?
N4A C13A C14A . . 110.2(10) ?
C16A C13A C14A . . 109.8(9) ?
C15A C13A C14A . . 112.0(9) ?
C1A N1A P1A . . 136.7(11) ?
C1A N1A P2A . . 128.4(10) ?
P1A N1A P2A . . 93.1(7) ?
C5A N2A P2A . . 138.7(10) ?
C5A N2A P1A . . 123.4(10) ?
P2A N2A P1A . . 96.8(7) ?
C9A N3A P1A . . 131.5(12) ?
C13A N4A P2A . . 136.3(9) ?
N5 C17 C19 . . 108.7(2) ?
N5 C17 C20 . . 108.8(2) ?
C19 C17 C20 . . 109.7(3) ?
N5 C17 C18 . . 109.0(3) ?
C19 C17 C18 . . 110.7(3) ?
C20 C17 C18 . . 109.8(3) ?
N6 C21 C24 . . 108.7(2) ?
N6 C21 C23 . . 108.3(2) ?
C24 C21 C23 . . 109.4(3) ?
N6 C21 C22 . . 110.4(2) ?
C24 C21 C22 . . 109.8(3) ?
C23 C21 C22 . . 110.2(3) ?
N7 C25 C26 . . 112.3(2) ?
N7 C25 C28 . . 111.4(2) ?
C26 C25 C28 . . 109.8(2) ?
N7 C25 C27 . . 105.5(2) ?
C26 C25 C27 . . 108.2(3) ?
C28 C25 C27 . . 109.5(2) ?
N8 C29 C32 . . 111.4(2) ?
N8 C29 C31 . . 111.3(2) ?
C32 C29 C31 . . 110.4(3) ?
N8 C29 C30 . . 105.3(2) ?
C32 C29 C30 . . 108.7(3) ?
C31 C29 C30 . . 109.5(3) ?
N9 C33 C35 . . 108.7(2) ?
N9 C33 C36 . . 108.2(2) ?
C35 C33 C36 . . 110.0(3) ?
N9 C33 C34 . . 109.8(2) ?
C35 C33 C34 . . 110.3(3) ?
C36 C33 C34 . . 109.8(2) ?
N10 C37 C40 . . 108.5(3) ?
N10 C37 C38 . . 108.0(2) ?
C40 C37 C38 . . 109.3(3) ?
N10 C37 C39 . . 110.8(2) ?
C40 C37 C39 . . 109.9(3) ?
C38 C37 C39 . . 110.2(3) ?
N11 C41 C43 . . 112.1(3) ?
N11 C41 C42 . . 105.4(3) ?
C43 C41 C42 . . 109.0(3) ?
N11 C41 C44 . . 110.8(3) ?
C43 C41 C44 . . 110.8(3) ?
C42 C41 C44 . . 108.5(3) ?
N12 C45 C48 . . 111.3(3) ?
N12 C45 C46 . . 105.5(2) ?
C48 C45 C46 . . 109.9(3) ?
N12 C45 C47 . . 111.6(3) ?
C48 C45 C47 . . 109.7(3) ?
C46 C45 C47 . . 108.8(3) ?
O1 C50 N13 . . 122.8(3) ?
O1 C50 N14 . . 120.6(3) ?
N13 C50 N14 . . 116.6(3) ?
O2 C53 N15 . . 122.0(3) ?
O2 C53 N16 . . 120.7(3) ?
N15 C53 N16 . . 117.3(3) ?
O3 C56 N18 . . 122.3(3) ?
O3 C56 N17 . . 120.8(3) ?
N18 C56 N17 . . 117.0(3) ?
C17 N5 P4 . . 131.3(2) ?
C17 N5 P3 . . 130.4(2) ?
P4 N5 P3 . . 97.23(13) ?
C21 N6 P3 . . 131.01(19) ?
C21 N6 P4 . . 130.5(2) ?
P3 N6 P4 . . 96.79(12) ?
C25 N7 P3 . . 135.64(18) ?
C29 N8 P4 . . 136.02(19) ?
C33 N9 P6 . . 130.99(19) ?
C33 N9 P5 . . 131.11(19) ?
P6 N9 P5 . . 96.97(12) ?
C37 N10 P5 . . 130.0(2) ?
C37 N10 P6 . . 130.8(2) ?
P5 N10 P6 . . 96.30(12) ?
C41 N11 P5 . . 135.3(2) ?
C45 N12 P6 . . 135.44(19) ?
C50 N13 C51 . . 121.7(3) ?
C50 N14 C49 . . 121.2(3) ?
C53 N15 C52 . . 122.0(3) ?
C53 N16 C54 . . 120.5(3) ?
C56 N17 C55 . . 120.5(3) ?
C56 N18 C57 . . 122.7(3) ?
N7 P3 N5 . . 108.11(12) ?
N7 P3 N6 . . 111.23(11) ?
N5 P3 N6 . . 83.02(12) ?
N7 P3 Se3 . . 113.37(9) ?
N5 P3 Se3 . . 119.85(8) ?
N6 P3 Se3 . . 117.62(8) ?
N7 P3 P4 . . 117.90(9) ?
N5 P3 P4 . . 41.38(9) ?
N6 P3 P4 . . 41.67(8) ?
Se3 P3 P4 . . 128.72(4) ?
N8 P4 N5 . . 108.85(12) ?
N8 P4 N6 . . 110.13(12) ?
N5 P4 N6 . . 82.90(11) ?
N8 P4 Se4 . . 113.40(9) ?
N5 P4 Se4 . . 118.84(8) ?
N6 P4 Se4 . . 118.98(9) ?
N8 P4 P3 . . 117.64(9) ?
N5 P4 P3 . . 41.39(8) ?
N6 P4 P3 . . 41.54(8) ?
Se4 P4 P3 . . 128.95(3) ?
N11 P5 N9 . . 108.32(12) ?
N11 P5 N10 . . 110.63(12) ?
N9 P5 N10 . . 83.29(11) ?
N11 P5 Se5 . . 113.30(10) ?
N9 P5 Se5 . . 119.35(8) ?
N10 P5 Se5 . . 118.32(8) ?
N11 P5 P6 . . 118.73(10) ?
N9 P5 P6 . . 41.47(8) ?
N10 P5 P6 . . 41.92(8) ?
Se5 P5 P6 . . 127.95(3) ?
N12 P6 N9 . . 107.40(11) ?
N12 P6 N10 . . 110.98(12) ?
N9 P6 N10 . . 83.24(11) ?
N12 P6 Se6 . . 114.21(9) ?
N9 P6 Se6 . . 119.68(8) ?
N10 P6 Se6 . . 117.40(8) ?
N12 P6 P5 . . 118.30(9) ?
N9 P6 P5 . . 41.55(8) ?
N10 P6 P5 . . 41.78(8) ?
Se6 P6 P5 . . 127.47(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_fg868m_0m_5
_database_code_depnum_ccdc_archive 'CCDC 1829233'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H41 N5 P2 Se2'
_chemical_formula_iupac          ?
_chemical_formula_weight         547.42

_chemical_melting_point          ?

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

_cell_length_a                   10.6563(6)
_cell_length_b                   11.7263(6)
_cell_length_c                   21.0354(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.800(2)
_cell_angle_gamma                90
_cell_volume                     2627.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.5834
_cell_measurement_theta_max      33.6193
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128

_exptl_absorpt_coefficient_mu    2.949
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.68

_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            14312
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         37.80
_diffrn_reflns_theta_full        37.80
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       36

_refine_special_details          'Refined as a 2-component twin.,Twin'

_reflns_number_total             14312
_reflns_number_gt                9485
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1343
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_number_reflns         14312
_refine_ls_number_parameters     258
_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)+(0.0580P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.867
_refine_diff_density_min         -1.305
_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., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'

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 0.2431(3) 0.4282(2) 0.36664(13) 0.0213(6) Uani d . . . 1 . .
C C2 0.1295(4) 0.3872(3) 0.4022(2) 0.0362(9) Uani d . . . 1 . .
H H2A 0.137464 0.411329 0.446793 0.054 Uiso calc U . R 1 . .
H H2B 0.124906 0.303813 0.400169 0.054 Uiso calc U . R 1 . .
H H2C 0.053052 0.420037 0.3827 0.054 Uiso calc U . R 1 . .
C C3 0.3640(4) 0.3769(3) 0.3943(2) 0.0365(9) Uani d . . . 1 . .
H H3A 0.434377 0.399121 0.368121 0.055 Uiso calc U . R 1 . .
H H3B 0.356772 0.293634 0.39492 0.055 Uiso calc U . R 1 . .
H H3C 0.37868 0.405005 0.437817 0.055 Uiso calc U . R 1 . .
C C4 0.2276(4) 0.3929(2) 0.29673(14) 0.0276(7) Uani d . . . 1 . .
H H4A 0.148192 0.423139 0.279018 0.041 Uiso calc U . R 1 . .
H H4B 0.227159 0.30954 0.293648 0.041 Uiso calc U . R 1 . .
H H4C 0.297478 0.423519 0.272789 0.041 Uiso calc U . R 1 . .
C C5 0.0212(3) 0.7737(2) 0.42416(15) 0.0206(5) Uani d . . . 1 . .
C C6 0.0190(3) 0.8184(3) 0.49198(16) 0.0275(7) Uani d . . . 1 . .
H H6A 0.066191 0.766404 0.520305 0.041 Uiso calc U . R 1 . .
H H6B -0.068064 0.823254 0.505422 0.041 Uiso calc U . R 1 . .
H H6C 0.057453 0.894257 0.493924 0.041 Uiso calc U . R 1 . .
C C7 -0.0422(3) 0.6573(3) 0.41902(17) 0.0264(6) Uani d . . . 1 . .
H H7A -0.032956 0.626927 0.376012 0.04 Uiso calc U . R 1 . .
H H7B -0.131547 0.66511 0.427761 0.04 Uiso calc U . R 1 . .
H H7C -0.002705 0.604959 0.450001 0.04 Uiso calc U . R 1 . .
C C8 -0.0451(3) 0.8574(3) 0.37874(18) 0.0307(7) Uani d . . . 1 . .
H H8A -0.004489 0.932186 0.382236 0.046 Uiso calc U . R 1 . .
H H8B -0.133455 0.864336 0.389835 0.046 Uiso calc U . R 1 . .
H H8C -0.040059 0.829353 0.335007 0.046 Uiso calc U . R 1 . .
C C9 0.5022(3) 0.7547(2) 0.39662(12) 0.0158(5) Uani d . . . 1 . .
C C10 0.5490(3) 0.8055(3) 0.45975(14) 0.0232(6) Uani d . . . 1 . .
H H10A 0.5225 0.885333 0.462272 0.035 Uiso calc U . R 1 . .
H H10B 0.640896 0.801351 0.462619 0.035 Uiso calc U . R 1 . .
H H10C 0.513836 0.762436 0.494923 0.035 Uiso calc U . R 1 . .
C C11 0.5475(3) 0.8255(3) 0.34090(15) 0.0218(5) Uani d . . . 1 . .
H H11A 0.515893 0.791959 0.300835 0.033 Uiso calc U . R 1 . .
H H11B 0.639525 0.826159 0.341606 0.033 Uiso calc U . R 1 . .
H H11C 0.516275 0.903727 0.344497 0.033 Uiso calc U . R 1 . .
C C12 0.5481(3) 0.6315(2) 0.39131(16) 0.0229(6) Uani d . . . 1 . .
H H12A 0.52061 0.587625 0.428018 0.034 Uiso calc U . R 1 . .
H H12B 0.640001 0.630584 0.390422 0.034 Uiso calc U . R 1 . .
H H12C 0.513145 0.59728 0.352106 0.034 Uiso calc U . R 1 . .
C C13 0.2336(3) 0.9867(2) 0.26349(13) 0.0197(5) Uani d . . . 1 . .
C C14 0.1159(3) 1.0551(3) 0.27780(16) 0.0248(6) Uani d . . . 1 . .
H H14A 0.041989 1.00562 0.273341 0.037 Uiso calc U . R 1 . .
H H14B 0.107452 1.118887 0.247879 0.037 Uiso calc U . R 1 . .
H H14C 0.122587 1.084597 0.321358 0.037 Uiso calc U . R 1 . .
C C15 0.3504(3) 1.0621(3) 0.27065(16) 0.0246(6) Uani d . . . 1 . .
H H15A 0.35805 1.090729 0.314378 0.037 Uiso calc U . R 1 . .
H H15B 0.342948 1.126579 0.241131 0.037 Uiso calc U . R 1 . .
H H15C 0.425125 1.017311 0.261045 0.037 Uiso calc U . R 1 . .
C C16 0.2237(3) 0.9399(3) 0.19556(13) 0.0265(6) Uani d . . . 1 . .
H H16A 0.300709 0.898363 0.18611 0.04 Uiso calc U . R 1 . .
H H16B 0.212227 1.003155 0.165513 0.04 Uiso calc U . R 1 . .
H H16C 0.15169 0.888045 0.191581 0.04 Uiso calc U . R 1 . .
C C17 0.3154(4) 0.6372(3) 0.17170(16) 0.0315(7) Uani d . . . 1 . .
C C18 0.3448(4) 0.6225(3) 0.10512(17) 0.0397(9) Uani d . . . 1 . .
H H18A 0.33429 0.695335 0.082767 0.06 Uiso calc U . R 1 . .
H H18B 0.288139 0.565626 0.085716 0.06 Uiso calc U . R 1 . .
H H18C 0.431839 0.596523 0.102042 0.06 Uiso calc U . R 1 . .
N N1 0.2481(2) 0.55634(17) 0.36570(10) 0.0174(4) Uani d . . . 1 . .
H H1 0.24385 0.584169 0.326844 0.021 Uiso calc U . R 1 . .
N N2 0.1534(2) 0.7609(2) 0.40340(11) 0.0151(4) Uani d . . . 1 . .
N N3 0.3627(2) 0.75393(19) 0.39329(11) 0.0127(4) Uani d . . . 1 . .
N N4 0.2445(2) 0.88285(17) 0.30467(10) 0.0175(4) Uani d . . . 1 . .
H H4 0.243183 0.81911 0.282581 0.021 Uiso calc U . R 1 . .
N N5 0.2930(4) 0.6502(2) 0.22354(14) 0.0409(8) Uani d . . . 1 . .
P P1 0.25959(7) 0.65599(5) 0.41972(3) 0.01362(12) Uani d . . . 1 . .
P P2 0.25824(7) 0.86075(5) 0.38151(3) 0.01324(12) Uani d . . . 1 . .
Se Se1 0.27697(3) 0.59505(2) 0.51285(2) 0.02065(7) Uani d . . . 1 . .
Se Se2 0.27727(3) 1.01032(2) 0.43494(2) 0.01830(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 . 1.503(3) ?
C1 C3 . 1.521(5) ?
C1 C2 . 1.522(5) ?
C1 C4 . 1.532(4) ?
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 . 1.496(4) ?
C5 C6 . 1.521(5) ?
C5 C7 . 1.525(4) ?
C5 C8 . 1.528(4) ?
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 N3 . 1.486(3) ?
C9 C10 . 1.525(4) ?
C9 C11 . 1.527(4) ?
C9 C12 . 1.531(4) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 N4 . 1.497(3) ?
C13 C14 . 1.527(4) ?
C13 C15 . 1.530(4) ?
C13 C16 . 1.532(4) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 N5 . 1.134(4) ?
C17 C18 . 1.455(5) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
N1 P1 . 1.632(2) ?
N1 H1 . 0.88 ?
N2 P2 . 1.692(2) ?
N2 P1 . 1.699(2) ?
N3 P2 . 1.689(2) ?
N3 P1 . 1.695(2) ?
N4 P2 . 1.639(2) ?
N4 H4 . 0.88 ?
P1 Se1 . 2.0879(7) ?
P1 P2 . 2.5321(9) ?
P2 Se2 . 2.0895(7) ?

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 . . 111.7(3) ?
N1 C1 C2 . . 110.6(3) ?
C3 C1 C2 . . 111.3(3) ?
N1 C1 C4 . . 105.1(2) ?
C3 C1 C4 . . 109.0(3) ?
C2 C1 C4 . . 108.9(3) ?
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 C6 . . 110.5(3) ?
N2 C5 C7 . . 108.0(2) ?
C6 C5 C7 . . 110.8(3) ?
N2 C5 C8 . . 107.7(2) ?
C6 C5 C8 . . 110.2(3) ?
C7 C5 C8 . . 109.6(3) ?
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 ?
N3 C9 C10 . . 110.1(2) ?
N3 C9 C11 . . 107.9(2) ?
C10 C9 C11 . . 110.7(2) ?
N3 C9 C12 . . 108.2(2) ?
C10 C9 C12 . . 109.6(2) ?
C11 C9 C12 . . 110.3(2) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C9 C12 H12A . . 109.5 ?
C9 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C9 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N4 C13 C14 . . 111.2(2) ?
N4 C13 C15 . . 111.4(2) ?
C14 C13 C15 . . 110.4(2) ?
N4 C13 C16 . . 104.5(2) ?
C14 C13 C16 . . 109.8(2) ?
C15 C13 C16 . . 109.4(3) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N5 C17 C18 . . 179.1(4) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C1 N1 P1 . . 135.10(18) ?
C1 N1 H1 . . 112.4 ?
P1 N1 H1 . . 112.4 ?
C5 N2 P2 . . 130.3(2) ?
C5 N2 P1 . . 129.85(19) ?
P2 N2 P1 . . 96.60(12) ?
C9 N3 P2 . . 131.02(19) ?
C9 N3 P1 . . 130.24(19) ?
P2 N3 P1 . . 96.88(12) ?
C13 N4 P2 . . 134.60(18) ?
C13 N4 H4 . . 112.7 ?
P2 N4 H4 . . 112.7 ?
N1 P1 N3 . . 106.96(12) ?
N1 P1 N2 . . 110.06(12) ?
N3 P1 N2 . . 82.95(11) ?
N1 P1 Se1 . . 114.26(8) ?
N3 P1 Se1 . . 120.02(8) ?
N2 P1 Se1 . . 118.44(9) ?
N1 P1 P2 . . 117.28(8) ?
N3 P1 P2 . . 41.46(8) ?
N2 P1 P2 . . 41.59(8) ?
Se1 P1 P2 . . 128.45(3) ?
N4 P2 N3 . . 107.46(12) ?
N4 P2 N2 . . 109.79(12) ?
N3 P2 N2 . . 83.37(11) ?
N4 P2 Se2 . . 113.70(8) ?
N3 P2 Se2 . . 119.43(8) ?
N2 P2 Se2 . . 119.21(9) ?
N4 P2 P1 . . 117.55(8) ?
N3 P2 P1 . . 41.65(8) ?
N2 P2 P1 . . 41.81(8) ?
Se2 P2 P1 . . 128.73(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_fg859m
_database_code_depnum_ccdc_archive 'CCDC 1829230'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H44 N5 O P2 Se2'
_chemical_formula_iupac          ?
_chemical_formula_weight         578.45

_chemical_melting_point          ?

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

_cell_length_a                   21.8437(6)
_cell_length_b                   10.7274(3)
_cell_length_c                   11.5787(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2713.19(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.7513
_cell_measurement_theta_max      31.0033
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196

_exptl_absorpt_coefficient_mu    2.863
_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  0.39
_exptl_absorpt_correction_T_max  0.60

_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            41818
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         31.03
_diffrn_reflns_theta_full        31.03
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             4528
_reflns_number_gt                4060
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0527
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.087
_refine_ls_number_reflns         4528
_refine_ls_number_parameters     183
_refine_ls_number_restraints     55
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+1.3205P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.345
_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'
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., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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  'APEX3 (Bruker AXS Inc., 2017)'

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 0.90235(5) 0.99168(10) 0.75752(11) 0.0150(2) Uani d . . . 1 . .
C C2 0.84873(6) 1.04622(12) 0.82530(13) 0.0229(3) Uani d . . . 1 . .
H H2A 0.810174 1.022361 0.788106 0.034 Uiso calc U . R 1 . .
H H2B 0.85213 1.137296 0.826826 0.034 Uiso calc U . R 1 . .
H H2C 0.849474 1.014016 0.904495 0.034 Uiso calc U . R 1 . .
C C3 0.90246(6) 1.04374(12) 0.63492(13) 0.0228(3) Uani d . . . 1 . .
H H3A 0.936953 1.008381 0.591829 0.034 Uiso calc U . R 1 . .
H H3B 0.906495 1.134676 0.637765 0.034 Uiso calc U . R 1 . .
H H3C 0.864019 1.02162 0.596407 0.034 Uiso calc U . R 1 . .
C C4 0.96304(6) 1.02263(13) 0.81693(13) 0.0224(3) Uani d . . . 1 . .
H H4A 0.962825 0.988849 0.895569 0.034 Uiso calc U . R 1 . .
H H4B 0.968293 1.113292 0.820044 0.034 Uiso calc U . R 1 . .
H H4C 0.996878 0.985565 0.773231 0.034 Uiso calc U . R 1 . .
C C5 0.87417(8) 0.75 0.41509(16) 0.0201(4) Uani d T P S 1 . .
C C6 0.80824(10) 0.75 0.37031(18) 0.0295(5) Uani d T P DS 1 . .
H H6A 0.7856(9) 0.8237(15) 0.3995(17) 0.044 Uiso d U . D 1 . .
H H6B 0.8107(13) 0.75 0.2854(15) 0.044 Uiso d U P DS 1 . .
C C7 0.90627(8) 0.86677(19) 0.37108(13) 0.0366(4) Uani d . . . 1 . .
H H7A 0.883447 0.940717 0.39589 0.055 Uiso calc U . R 1 . .
H H7B 0.908124 0.86457 0.286534 0.055 Uiso calc U . R 1 . .
H H7C 0.947899 0.870145 0.40249 0.055 Uiso calc U . R 1 . .
C C8 0.75704(7) 0.75 0.96893(15) 0.0150(3) Uani d T P S 1 . .
C C9 0.76518(6) 0.86676(14) 1.04308(12) 0.0235(3) Uani d . . . 1 . .
H H9A 0.80753 0.871242 1.070712 0.035 Uiso calc U . R 1 . .
H H9B 0.737295 0.863002 1.10929 0.035 Uiso calc U . R 1 . .
H H9C 0.755936 0.940869 0.996766 0.035 Uiso calc U . R 1 . .
C C10 0.69255(8) 0.75 0.91735(17) 0.0205(4) Uani d T P DS 1 . .
H H10A 0.6868(8) 0.8239(14) 0.8717(15) 0.031 Uiso d U . D 1 . .
H H10B 0.6634(10) 0.75 0.9831(18) 0.031 Uiso d U P DS 1 . .
N N1 0.89363(4) 0.85436(8) 0.75075(8) 0.01009(17) Uani d . . . 1 . .
N N2 0.86882(6) 0.75 0.54377(13) 0.0139(3) Uani d T P S 1 . .
H H2 0.830525 0.75 0.567369 0.017 Uiso calc U P R 1 . .
N N3 0.79968(6) 0.75 0.86815(12) 0.0116(3) Uani d T P S 1 . .
H H3 0.780374 0.75 0.801447 0.014 Uiso calc U P R 1 . .
C C11 0.69783(10) 0.75 0.6116(2) 0.0479(8) Uani d TU P DS 1 . .
N N4 0.64005(9) 0.7670(8) 0.61929(18) 0.0274(13) Uani d U P D 0.5 A -1
O O1 0.74325(8) 0.78959(19) 0.63594(17) 0.0255(5) Uani d U P . 0.5 A -1
C C12 0.62606(15) 0.8936(3) 0.6576(3) 0.0353(8) Uani d U P D 0.5 A -1
H H12A 0.664182 0.937046 0.676907 0.053 Uiso calc U P R 0.5 A -1
H H12B 0.599698 0.890137 0.72605 0.053 Uiso calc U P R 0.5 A -1
H H12C 0.604908 0.938545 0.595686 0.053 Uiso calc U P R 0.5 A -1
C C13 0.58824(16) 0.6888(5) 0.5933(4) 0.0656(16) Uani d U P D 0.5 A -1
H H13A 0.60211 0.602799 0.582058 0.098 Uiso calc U P R 0.5 A -1
H H13B 0.568347 0.718592 0.522585 0.098 Uiso calc U P R 0.5 A -1
H H13C 0.559026 0.69191 0.657428 0.098 Uiso calc U P R 0.5 A -1
P P1 0.91749(2) 0.75 0.65067(4) 0.00949(8) Uani d T P S 1 . .
P P2 0.87410(2) 0.75 0.85370(4) 0.00830(7) Uani d T P S 1 . .
Se Se1 1.00954(2) 0.75 0.60149(2) 0.01669(5) Uani d T P S 1 . .
Se Se2 0.92139(2) 0.75 1.01076(2) 0.01572(5) Uani d T P S 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 . 1.4874(14) ?
C1 C3 . 1.5254(19) ?
C1 C2 . 1.5264(17) ?
C1 C4 . 1.5301(17) ?
C5 N2 . 1.495(2) ?
C5 C7 7_575 1.5233(19) ?
C5 C7 . 1.5233(19) ?
C5 C6 . 1.531(3) ?
C8 N3 . 1.493(2) ?
C8 C9 . 1.5289(17) ?
C8 C9 7_575 1.5289(17) ?
C8 C10 . 1.530(2) ?
N1 P2 . 1.6901(10) ?
N1 P1 . 1.6934(10) ?
N2 P1 . 1.6316(15) ?
N3 P2 . 1.6342(14) ?
C11 O1 . 1.115(3) ?
C11 N4 . 1.278(3) ?
N4 C13 . 1.441(6) ?
N4 C12 . 1.461(8) ?
P1 Se1 . 2.0899(4) ?
P1 P2 . 2.5348(6) ?
P2 Se2 . 2.0914(4) ?

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 . . 108.29(10) ?
N1 C1 C2 . . 107.97(10) ?
C3 C1 C2 . . 109.84(11) ?
N1 C1 C4 . . 110.46(10) ?
C3 C1 C4 . . 109.72(11) ?
C2 C1 C4 . . 110.51(11) ?
N2 C5 C7 . 7_575 111.68(10) ?
N2 C5 C7 . . 111.68(10) ?
C7 C5 C7 7_575 . 110.63(19) ?
N2 C5 C6 . . 105.31(15) ?
C7 C5 C6 7_575 . 108.65(11) ?
C7 C5 C6 . . 108.65(11) ?
N3 C8 C9 . . 111.49(9) ?
N3 C8 C9 . 7_575 111.49(9) ?
C9 C8 C9 . 7_575 110.01(16) ?
N3 C8 C10 . . 105.63(14) ?
C9 C8 C10 . . 109.04(10) ?
C9 C8 C10 7_575 . 109.04(10) ?
C1 N1 P2 . . 130.63(8) ?
C1 N1 P1 . . 130.64(8) ?
P2 N1 P1 . . 97.04(5) ?
C5 N2 P1 . . 134.86(12) ?
C8 N3 P2 . . 134.47(12) ?
O1 C11 N4 . . 143.7(4) ?
C11 N4 C13 . . 132.7(6) ?
C11 N4 C12 . . 111.1(5) ?
C13 N4 C12 . . 116.1(3) ?
N2 P1 N1 . 7_575 108.58(5) ?
N2 P1 N1 . . 108.58(5) ?
N1 P1 N1 7_575 . 82.76(7) ?
N2 P1 Se1 . . 114.85(5) ?
N1 P1 Se1 7_575 . 118.85(4) ?
N1 P1 Se1 . . 118.85(4) ?
N2 P1 P2 . . 117.38(5) ?
N1 P1 P2 7_575 . 41.43(3) ?
N1 P1 P2 . . 41.43(3) ?
Se1 P1 P2 . . 127.77(2) ?
N3 P2 N1 . 7_575 108.86(5) ?
N3 P2 N1 . . 108.86(5) ?
N1 P2 N1 7_575 . 82.96(7) ?
N3 P2 Se2 . . 113.72(5) ?
N1 P2 Se2 7_575 . 119.25(4) ?
N1 P2 Se2 . . 119.25(4) ?
N3 P2 P1 . . 117.83(5) ?
N1 P2 P1 7_575 . 41.53(3) ?
N1 P2 P1 . . 41.53(3) ?
Se2 P2 P1 . . 128.45(2) ?

####################################################################### 
# 
# 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_fg877m
_database_code_depnum_ccdc_archive 'CCDC 1829234'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H38 Br2 F4 N4 P2 Se2'
_chemical_formula_iupac          ?
_chemical_formula_weight         814.24

_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                   9.1510(2)
_cell_length_b                   16.1119(3)
_cell_length_c                   11.5547(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.9078(7)
_cell_angle_gamma                90
_cell_volume                     1569.26(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      3.1714
_cell_measurement_theta_max      33.1154
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             804

_exptl_absorpt_coefficient_mu    5.047
_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  0.37
_exptl_absorpt_correction_T_max  0.54

_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            38719
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_full        33.15
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             6136
_reflns_number_gt                5201
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0521
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_number_reflns         6136
_refine_ls_number_parameters     188
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+0.7676P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.784
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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  'APEX3 (Bruker AXS Inc., 2017)'

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
Br Br1 0.45713(2) 0.63300(2) 0.27439(2) 0.01940(4) Uani d . . . 1 . .
C C1 0.27375(18) 0.58875(8) 0.79323(13) 0.0219(3) Uani d . . . 1 . .
C C2 0.2052(2) 0.55044(10) 0.88217(16) 0.0331(4) Uani d . . . 1 . .
H H2A 0.254712 0.576234 0.965221 0.05 Uiso calc U . R 1 . .
H H2B 0.226614 0.490652 0.889317 0.05 Uiso calc U . R 1 . .
H H2C 0.090415 0.559839 0.849042 0.05 Uiso calc U . R 1 . .
C C3 0.1917(2) 0.55135(10) 0.66220(15) 0.0316(4) Uani d . . . 1 . .
H H3A 0.077814 0.563397 0.630494 0.047 Uiso calc U . R 1 . .
H H3B 0.207925 0.491121 0.666574 0.047 Uiso calc U . R 1 . .
H H3C 0.236647 0.575529 0.605496 0.047 Uiso calc U . R 1 . .
C C4 0.45274(19) 0.57301(10) 0.84255(16) 0.0299(3) Uani d . . . 1 . .
H H4A 0.49573 0.597935 0.785073 0.045 Uiso calc U . R 1 . .
H H4B 0.472787 0.513103 0.848069 0.045 Uiso calc U . R 1 . .
H H4C 0.504245 0.597933 0.926059 0.045 Uiso calc U . R 1 . .
C C5 -0.0447(3) 0.75 0.9087(2) 0.0321(6) Uani d T P S 1 . .
C C6 -0.0978(2) 0.67261(17) 0.95801(19) 0.0488(6) Uani d . . . 1 . .
H H6A -0.066336 0.622963 0.924427 0.073 Uiso calc U . R 1 . .
H H6B -0.213415 0.673401 0.931275 0.073 Uiso calc U . R 1 . .
H H6C -0.04777 0.671814 1.049979 0.073 Uiso calc U . R 1 . .
C C7 -0.1136(3) 0.75 0.7658(2) 0.0505(9) Uani d T P S 1 . .
H H7A -0.229707 0.75 0.734448 0.076 Uiso calc U P R 0.5 A -1
H H7B -0.077768 0.799663 0.735451 0.076 Uiso calc U P R 0.5 A -1
H H7C -0.077768 0.700337 0.735451 0.076 Uiso calc U P R 0.5 A -1
C C8 0.0332(2) 0.75 0.41357(17) 0.0198(4) Uani d T P S 1 . .
C C9 0.0935(2) 0.67207(14) 0.37213(15) 0.0394(5) Uani d . . . 1 . .
H H9A 0.209662 0.670746 0.411348 0.059 Uiso calc U . R 1 . .
H H9B 0.059213 0.672333 0.280519 0.059 Uiso calc U . R 1 . .
H H9C 0.050529 0.622951 0.397846 0.059 Uiso calc U . R 1 . .
C C10 -0.1471(3) 0.75 0.35526(19) 0.0297(5) Uani d T P S 1 . .
H H10A -0.186906 0.698792 0.378411 0.045 Uiso calc U P R 0.5 B -1
H H10B -0.183641 0.75325 0.263614 0.045 Uiso calc U P R 0.5 B -1
H H10C -0.187127 0.797958 0.38619 0.045 Uiso calc U P R 0.5 B -1
C C11 0.47948(17) 0.55766(8) 0.40410(12) 0.0175(2) Uani d . . . 1 . .
C C12 0.36629(17) 0.49762(9) 0.39062(13) 0.0194(3) Uani d . . . 1 . .
C C13 0.61359(17) 0.55911(9) 0.51482(13) 0.0203(3) Uani d . . . 1 . .
F F1 0.23490(11) 0.49356(6) 0.28543(8) 0.0294(2) Uani d . . . 1 . .
F F2 0.72720(12) 0.61551(6) 0.53119(9) 0.0321(2) Uani d . . . 1 . .
N N1 0.23804(13) 0.68006(7) 0.78332(10) 0.01429(19) Uani d . . . 1 . .
N N2 0.1325(2) 0.75 0.95808(15) 0.0205(3) Uani d T P DS 1 . .
H H1N 0.178(3) 0.75 1.0390(16) 0.031 Uiso d U P DS 1 . .
N N3 0.07719(19) 0.75 0.55361(14) 0.0168(3) Uani d T P DS 1 . .
H H2N -0.001(3) 0.75 0.576(2) 0.025 Uiso d U P DS 1 . .
P P1 0.26788(5) 0.75 0.89889(4) 0.01245(8) Uani d T P S 1 . .
P P2 0.24556(5) 0.75 0.67512(4) 0.01337(8) Uani d T P S 1 . .
Se Se1 0.48932(2) 0.75 1.05206(2) 0.01560(4) Uani d T P S 1 . .
Se Se2 0.44250(2) 0.75 0.62690(2) 0.02702(5) Uani d T P S 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
Br1 C11 . 1.8770(13) ?
C1 N1 . 1.5016(18) ?
C1 C2 . 1.527(2) ?
C1 C3 . 1.528(2) ?
C1 C4 . 1.531(2) ?
C5 N2 . 1.494(3) ?
C5 C7 . 1.521(3) ?
C5 C6 . 1.527(3) ?
C5 C6 4_575 1.527(3) ?
C8 N3 . 1.508(2) ?
C8 C10 . 1.521(3) ?
C8 C9 4_575 1.522(2) ?
C8 C9 . 1.522(2) ?
C11 C12 . 1.3810(19) ?
C11 C13 . 1.3860(19) ?
C12 F1 . 1.3378(16) ?
C12 C13 3_666 1.3808(19) ?
C13 F2 . 1.3377(16) ?
N1 P1 . 1.6864(11) ?
N1 P2 . 1.7043(11) ?
N2 P1 . 1.6320(17) ?
N3 P2 . 1.6313(16) ?
P1 Se1 . 2.1087(5) ?
P1 P2 . 2.5132(6) ?
P2 Se2 . 2.0833(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
N1 C1 C2 . . 108.25(12) ?
N1 C1 C3 . . 107.60(11) ?
C2 C1 C3 . . 109.58(14) ?
N1 C1 C4 . . 111.11(12) ?
C2 C1 C4 . . 110.03(13) ?
C3 C1 C4 . . 110.21(13) ?
N2 C5 C7 . . 110.17(17) ?
N2 C5 C6 . . 108.24(13) ?
C7 C5 C6 . . 110.33(13) ?
N2 C5 C6 . 4_575 108.24(13) ?
C7 C5 C6 . 4_575 110.33(13) ?
C6 C5 C6 . 4_575 109.5(2) ?
N3 C8 C10 . . 105.41(16) ?
N3 C8 C9 . 4_575 111.08(11) ?
C10 C8 C9 . 4_575 108.94(12) ?
N3 C8 C9 . . 111.08(11) ?
C10 C8 C9 . . 108.94(12) ?
C9 C8 C9 4_575 . 111.2(2) ?
C12 C11 C13 . . 118.14(12) ?
C12 C11 Br1 . . 121.27(10) ?
C13 C11 Br1 . . 120.55(10) ?
F1 C12 C13 . 3_666 118.84(13) ?
F1 C12 C11 . . 120.40(12) ?
C13 C12 C11 3_666 . 120.75(13) ?
F2 C13 C12 . 3_666 118.75(13) ?
F2 C13 C11 . . 120.14(12) ?
C12 C13 C11 3_666 . 121.11(13) ?
C1 N1 P1 . . 129.11(9) ?
C1 N1 P2 . . 129.35(9) ?
P1 N1 P2 . . 95.67(6) ?
C5 N2 P1 . . 136.68(14) ?
C8 N3 P2 . . 133.77(13) ?
N2 P1 N1 . . 114.62(6) ?
N2 P1 N1 . 4_575 114.62(6) ?
N1 P1 N1 . 4_575 83.86(8) ?
N2 P1 Se1 . . 106.66(6) ?
N1 P1 Se1 . . 118.11(4) ?
N1 P1 Se1 4_575 . 118.11(4) ?
N2 P1 P2 . . 131.32(6) ?
N1 P1 P2 . . 42.44(4) ?
N1 P1 P2 4_575 . 42.44(4) ?
Se1 P1 P2 . . 122.02(2) ?
N3 P2 N1 . . 109.70(6) ?
N3 P2 N1 . 4_575 109.70(6) ?
N1 P2 N1 . 4_575 82.79(8) ?
N3 P2 Se2 . . 113.29(6) ?
N1 P2 Se2 . . 118.84(4) ?
N1 P2 Se2 4_575 . 118.84(4) ?
N3 P2 P1 . . 123.83(6) ?
N1 P2 P1 . . 41.89(4) ?
N1 P2 P1 4_575 . 41.89(4) ?
Se2 P2 P1 . . 122.88(2) ?


# start Validation Reply Form
_vrf_PLAT431_fg877m              
;
PROBLEM: Short Inter HL..A Contact  Br1      ..Se1              3.29 Ang.  
RESPONSE: This is due to Halogen bonding.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg858m
_database_code_depnum_ccdc_archive 'CCDC 1829232'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H46 N6 O P2 Se2'
_chemical_formula_iupac          ?
_chemical_formula_weight         594.48

_chemical_melting_point          ?

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

_cell_length_a                   17.5948(3)
_cell_length_b                   17.2259(3)
_cell_length_c                   18.9346(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.9478(8)
_cell_angle_gamma                90
_cell_volume                     5735.50(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9820
_cell_measurement_theta_min      2.7466
_cell_measurement_theta_max      31.6267
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464

_exptl_absorpt_coefficient_mu    2.711
_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  0.54
_exptl_absorpt_correction_T_max  0.64

_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            127003
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         32.04
_diffrn_reflns_theta_full        32.04
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;
;

_reflns_number_total             19960
_reflns_number_gt                14222
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0722
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_number_reflns         19960
_refine_ls_number_parameters     569
_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)+(0.0239P)²+2.2492P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.485
_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'
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., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'

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 0.77901(11) 0.80665(11) 0.69305(10) 0.0186(4) Uani d . . . 1 . .
C C2 0.77345(13) 0.76869(12) 0.76553(11) 0.0267(5) Uani d . . . 1 . .
H H2A 0.740506 0.722903 0.76165 0.04 Uiso calc U . R 1 . .
H H2B 0.751988 0.80581 0.79863 0.04 Uiso calc U . R 1 . .
H H2C 0.824269 0.752973 0.782836 0.04 Uiso calc U . R 1 . .
C C3 0.69938(11) 0.82766(12) 0.66378(11) 0.0243(4) Uani d . . . 1 . .
H H3A 0.703088 0.848907 0.616008 0.036 Uiso calc U . R 1 . .
H H3B 0.676656 0.866495 0.69445 0.036 Uiso calc U . R 1 . .
H H3C 0.667481 0.781018 0.662164 0.036 Uiso calc U . R 1 . .
C C4 0.82771(12) 0.87998(11) 0.69900(12) 0.0258(5) Uani d . . . 1 . .
H H4A 0.878653 0.866429 0.717611 0.039 Uiso calc U . R 1 . .
H H4B 0.804132 0.916865 0.731017 0.039 Uiso calc U . R 1 . .
H H4C 0.831589 0.903657 0.652204 0.039 Uiso calc U . R 1 . .
C C5 0.87912(11) 0.61343(10) 0.50664(10) 0.0171(4) Uani d . . . 1 . .
C C6 0.81278(12) 0.60705(12) 0.45253(11) 0.0248(4) Uani d . . . 1 . .
H H6A 0.76901 0.583401 0.47488 0.037 Uiso calc U . R 1 . .
H H6B 0.82793 0.574717 0.412812 0.037 Uiso calc U . R 1 . .
H H6C 0.798931 0.658954 0.435245 0.037 Uiso calc U . R 1 . .
C C7 0.89676(12) 0.53391(11) 0.53863(11) 0.0230(4) Uani d . . . 1 . .
H H7A 0.939189 0.538508 0.573272 0.034 Uiso calc U . R 1 . .
H H7B 0.910622 0.497878 0.501142 0.034 Uiso calc U . R 1 . .
H H7C 0.851811 0.514257 0.562041 0.034 Uiso calc U . R 1 . .
C C8 0.94950(12) 0.64429(12) 0.47130(12) 0.0261(5) Uani d . . . 1 . .
H H8A 0.938018 0.694912 0.44986 0.039 Uiso calc U . R 1 . .
H H8B 0.964686 0.607867 0.434608 0.039 Uiso calc U . R 1 . .
H H8C 0.991069 0.649949 0.506697 0.039 Uiso calc U . R 1 . .
C C9 0.99925(11) 0.85356(11) 0.55591(11) 0.0192(4) Uani d . . . 1 . .
C C10 1.07585(11) 0.84230(12) 0.59533(12) 0.0252(4) Uani d . . . 1 . .
H H10A 1.068888 0.846587 0.646315 0.038 Uiso calc U . R 1 . .
H H10B 1.111567 0.882271 0.580444 0.038 Uiso calc U . R 1 . .
H H10C 1.096144 0.790847 0.584477 0.038 Uiso calc U . R 1 . .
C C11 1.01030(12) 0.84550(12) 0.47676(11) 0.0255(4) Uani d . . . 1 . .
H H11A 1.034722 0.795648 0.467178 0.038 Uiso calc U . R 1 . .
H H11B 1.042525 0.887906 0.460618 0.038 Uiso calc U . R 1 . .
H H11C 0.960744 0.847764 0.4516 0.038 Uiso calc U . R 1 . .
C C12 0.96758(12) 0.93347(11) 0.57289(12) 0.0255(4) Uani d . . . 1 . .
H H12A 0.918926 0.940969 0.547062 0.038 Uiso calc U . R 1 . .
H H12B 1.003621 0.973487 0.558763 0.038 Uiso calc U . R 1 . .
H H12C 0.959835 0.93735 0.623781 0.038 Uiso calc U . R 1 . .
C C13 0.85383(12) 0.54648(11) 0.74804(11) 0.0228(4) Uani d . . . 1 . .
C C14 0.92619(14) 0.54714(14) 0.79380(13) 0.0406(6) Uani d . . . 1 . .
H H14A 0.970048 0.539189 0.76408 0.061 Uiso calc U . R 1 . .
H H14B 0.924206 0.505405 0.828861 0.061 Uiso calc U . R 1 . .
H H14C 0.9311 0.597243 0.818038 0.061 Uiso calc U . R 1 . .
C C15 0.84783(15) 0.46907(12) 0.70888(13) 0.0372(6) Uani d . . . 1 . .
H H15A 0.802714 0.469462 0.67707 0.056 Uiso calc U . R 1 . .
H H15B 0.843574 0.426768 0.743128 0.056 Uiso calc U . R 1 . .
H H15C 0.893358 0.461305 0.681308 0.056 Uiso calc U . R 1 . .
C C16 0.78565(15) 0.55673(16) 0.79406(13) 0.0428(7) Uani d . . . 1 . .
H H16A 0.790972 0.605199 0.820878 0.064 Uiso calc U . R 1 . .
H H16B 0.782794 0.512929 0.826887 0.064 Uiso calc U . R 1 . .
H H16C 0.739129 0.558696 0.764145 0.064 Uiso calc U . R 1 . .
C C17 0.30082(11) 0.90991(10) 0.47202(10) 0.0154(4) Uani d . . . 1 . .
C C18 0.30218(12) 0.87501(11) 0.54622(10) 0.0224(4) Uani d . . . 1 . .
H H18A 0.267233 0.830758 0.547199 0.034 Uiso calc U . R 1 . .
H H18B 0.28635 0.914378 0.580068 0.034 Uiso calc U . R 1 . .
H H18C 0.353838 0.857515 0.558982 0.034 Uiso calc U . R 1 . .
C C19 0.21987(11) 0.93561(11) 0.45070(11) 0.0216(4) Uani d . . . 1 . .
H H19A 0.219199 0.956619 0.40258 0.032 Uiso calc U . R 1 . .
H H19B 0.203149 0.975713 0.483433 0.032 Uiso calc U . R 1 . .
H H19C 0.185499 0.890937 0.452439 0.032 Uiso calc U . R 1 . .
C C20 0.35465(11) 0.97922(10) 0.47069(10) 0.0198(4) Uani d . . . 1 . .
H H20A 0.406255 0.962299 0.484352 0.03 Uiso calc U . R 1 . .
H H20B 0.337896 1.018776 0.503945 0.03 Uiso calc U . R 1 . .
H H20C 0.35439 1.001119 0.422913 0.03 Uiso calc U . R 1 . .
C C21 0.34989(10) 0.70791(10) 0.27523(9) 0.0141(3) Uani d . . . 1 . .
C C22 0.36203(12) 0.62595(10) 0.30423(10) 0.0200(4) Uani d . . . 1 . .
H H22A 0.410114 0.623862 0.331842 0.03 Uiso calc U . R 1 . .
H H22B 0.363745 0.589086 0.264894 0.03 Uiso calc U . R 1 . .
H H22C 0.320012 0.612305 0.33456 0.03 Uiso calc U . R 1 . .
C C23 0.27478(11) 0.71203(11) 0.23220(10) 0.0191(4) Uani d . . . 1 . .
H H23A 0.232788 0.697641 0.262281 0.029 Uiso calc U . R 1 . .
H H23B 0.276515 0.676071 0.192183 0.029 Uiso calc U . R 1 . .
H H23C 0.266947 0.765025 0.214585 0.029 Uiso calc U . R 1 . .
C C24 0.41688(11) 0.72993(11) 0.23025(10) 0.0193(4) Uani d . . . 1 . .
H H24A 0.409885 0.782974 0.212465 0.029 Uiso calc U . R 1 . .
H H24B 0.419653 0.693968 0.190315 0.029 Uiso calc U . R 1 . .
H H24C 0.464125 0.727011 0.259054 0.029 Uiso calc U . R 1 . .
C C25 0.51004(11) 0.92823(11) 0.31418(11) 0.0201(4) Uani d . . . 1 . .
C C26 0.50850(13) 0.92418(12) 0.23344(11) 0.0277(5) Uani d . . . 1 . .
H H26A 0.521318 0.871431 0.218547 0.042 Uiso calc U . R 1 . .
H H26B 0.545651 0.960837 0.215206 0.042 Uiso calc U . R 1 . .
H H26C 0.457552 0.937689 0.214834 0.042 Uiso calc U . R 1 . .
C C27 0.58810(12) 0.90403(14) 0.34322(13) 0.0329(5) Uani d . . . 1 . .
H H27A 0.588849 0.906011 0.394962 0.049 Uiso calc U . R 1 . .
H H27B 0.626663 0.939467 0.32556 0.049 Uiso calc U . R 1 . .
H H27C 0.599094 0.850997 0.327846 0.049 Uiso calc U . R 1 . .
C C28 0.49313(13) 1.01090(11) 0.33872(12) 0.0287(5) Uani d . . . 1 . .
H H28A 0.441573 1.025572 0.322669 0.043 Uiso calc U . R 1 . .
H H28B 0.529872 1.046842 0.318781 0.043 Uiso calc U . R 1 . .
H H28C 0.497114 1.013227 0.390429 0.043 Uiso calc U . R 1 . .
C C29 0.35952(12) 0.63931(11) 0.51778(10) 0.0215(4) Uani d . . . 1 . .
C C30 0.32837(15) 0.56503(12) 0.48389(12) 0.0350(6) Uani d . . . 1 . .
H H30A 0.276912 0.574492 0.464363 0.053 Uiso calc U . R 1 . .
H H30B 0.32681 0.523956 0.519625 0.053 Uiso calc U . R 1 . .
H H30C 0.361388 0.548897 0.445902 0.053 Uiso calc U . R 1 . .
C C31 0.44012(13) 0.62346(12) 0.54682(12) 0.0311(5) Uani d . . . 1 . .
H H31A 0.472203 0.607255 0.508161 0.047 Uiso calc U . R 1 . .
H H31B 0.438801 0.582141 0.582333 0.047 Uiso calc U . R 1 . .
H H31C 0.461045 0.670812 0.568577 0.047 Uiso calc U . R 1 . .
C C32 0.31022(14) 0.66539(13) 0.57765(11) 0.0326(5) Uani d . . . 1 . .
H H32A 0.331212 0.713158 0.598583 0.049 Uiso calc U . R 1 . .
H H32B 0.309267 0.624706 0.613787 0.049 Uiso calc U . R 1 . .
H H32C 0.258379 0.675153 0.559231 0.049 Uiso calc U . R 1 . .
C C33 0.54235(13) 0.82451(13) 0.53563(13) 0.0337(5) Uani d . . . 1 . .
H H33A 0.563539 0.87518 0.523404 0.051 Uiso calc U . R 1 . .
H H33B 0.538774 0.820621 0.587049 0.051 Uiso calc U . R 1 . .
H H33C 0.491569 0.818971 0.513313 0.051 Uiso calc U . R 1 . .
C C34 0.57465(12) 0.72205(12) 0.45230(12) 0.0261(4) Uani d . . . 1 . .
C C35 0.61016(14) 0.61389(13) 0.37748(13) 0.0350(5) Uani d . . . 1 . .
H H35A 0.566018 0.580828 0.385761 0.053 Uiso calc U . R 1 . .
H H35B 0.655056 0.581298 0.371088 0.053 Uiso calc U . R 1 . .
H H35C 0.60038 0.645192 0.33492 0.053 Uiso calc U . R 1 . .
C C36 0.01641(13) 0.77498(13) 0.79801(13) 0.0331(5) Uani d . . . 1 . .
H H36A 0.003038 0.807154 0.756751 0.05 Uiso calc U . R 1 . .
H H36B 0.034559 0.808271 0.837027 0.05 Uiso calc U . R 1 . .
H H36C -0.028537 0.74614 0.812344 0.05 Uiso calc U . R 1 . .
C C37 0.06867(11) 0.67487(11) 0.72303(11) 0.0207(4) Uani d . . . 1 . .
C C38 0.12564(15) 0.57438(15) 0.65203(15) 0.0444(7) Uani d . . . 1 . .
H H38A 0.084222 0.536713 0.655738 0.067 Uiso calc U . R 1 . .
H H38B 0.17428 0.546812 0.650583 0.067 Uiso calc U . R 1 . .
H H38C 0.117912 0.604945 0.608726 0.067 Uiso calc U . R 1 . .
N N1 0.81712(8) 0.75142(8) 0.64504(8) 0.0136(3) Uani d . . . 1 . .
N N2 0.85906(8) 0.66738(8) 0.56452(8) 0.0136(3) Uani d . . . 1 . .
N N3 0.94915(8) 0.79098(8) 0.58292(8) 0.0154(3) Uani d . . . 1 . .
H H3 0.972727 0.760955 0.61424 0.018 Uiso calc U . R 1 . .
N N4 0.86188(9) 0.61215(8) 0.69746(8) 0.0162(3) Uani d . . . 1 . .
H H4 0.907205 0.633658 0.701086 0.019 Uiso calc U . R 1 . .
N N5 0.32875(8) 0.84985(8) 0.42228(8) 0.0121(3) Uani d . . . 1 . .
N N6 0.34710(8) 0.76307(8) 0.33583(7) 0.0113(3) Uani d . . . 1 . .
N N7 0.45558(8) 0.87140(8) 0.34456(8) 0.0148(3) Uani d . . . 1 . .
H H7 0.478817 0.835962 0.370881 0.018 Uiso calc U . R 1 . .
N N8 0.36709(9) 0.70223(8) 0.46424(8) 0.0161(3) Uani d . . . 1 . .
H H8 0.414844 0.714456 0.457425 0.019 Uiso calc U . R 1 . .
N N9 0.59117(11) 0.76380(12) 0.51081(11) 0.0388(5) Uani d . . . 1 . .
H H9 0.633593 0.753654 0.535005 0.047 Uiso calc U . R 1 . .
N N10 0.62347(11) 0.66456(11) 0.43747(11) 0.0388(5) Uani d . . . 1 . .
H H10 0.664311 0.657696 0.464883 0.047 Uiso calc U . R 1 . .
N N11 0.07557(10) 0.72105(10) 0.78022(10) 0.0277(4) Uani d . . . 1 . .
H H11 0.117073 0.718302 0.807383 0.033 Uiso calc U . R 1 . .
N N12 0.12636(10) 0.62550(11) 0.71254(11) 0.0334(5) Uani d . . . 1 . .
H H12 0.16522 0.624295 0.743035 0.04 Uiso calc U . R 1 . .
O O1 0.51731(8) 0.73437(8) 0.41403(8) 0.0227(3) Uani d . . . 1 . .
O O2 0.01231(8) 0.67720(8) 0.68182(8) 0.0250(3) Uani d . . . 1 . .
P P1 0.86106(3) 0.76553(2) 0.56781(3) 0.01307(9) Uani d . . . 1 . .
P P2 0.80791(3) 0.65392(3) 0.63732(3) 0.01295(9) Uani d . . . 1 . .
P P3 0.36387(3) 0.85948(2) 0.34058(2) 0.01062(8) Uani d . . . 1 . .
P P4 0.30815(3) 0.75346(2) 0.41560(2) 0.01189(9) Uani d . . . 1 . .
Se Se1 0.80248(2) 0.82831(2) 0.48845(2) 0.02018(5) Uani d . . . 1 . .
Se Se2 0.69787(2) 0.60862(2) 0.62453(2) 0.02047(5) Uani d . . . 1 . .
Se Se3 0.30688(2) 0.93579(2) 0.27063(2) 0.01599(4) Uani d . . . 1 . .
Se Se4 0.19435(2) 0.71946(2) 0.42221(2) 0.01907(4) 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 . 1.491(2) ?
C1 C2 . 1.526(3) ?
C1 C4 . 1.528(3) ?
C1 C3 . 1.532(3) ?
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 . 1.489(2) ?
C5 C8 . 1.523(3) ?
C5 C7 . 1.525(3) ?
C5 C6 . 1.531(3) ?
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 N3 . 1.494(2) ?
C9 C12 . 1.523(3) ?
C9 C11 . 1.524(3) ?
C9 C10 . 1.531(3) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 N4 . 1.492(2) ?
C13 C14 . 1.515(3) ?
C13 C16 . 1.517(3) ?
C13 C15 . 1.528(3) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 N5 . 1.493(2) ?
C17 C20 . 1.525(2) ?
C17 C18 . 1.528(3) ?
C17 C19 . 1.532(3) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 N6 . 1.492(2) ?
C21 C24 . 1.525(2) ?
C21 C22 . 1.527(2) ?
C21 C23 . 1.530(3) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 N7 . 1.498(2) ?
C25 C27 . 1.520(3) ?
C25 C26 . 1.530(3) ?
C25 C28 . 1.530(3) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 N8 . 1.493(2) ?
C29 C32 . 1.519(3) ?
C29 C30 . 1.525(3) ?
C29 C31 . 1.528(3) ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 N9 . 1.442(3) ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 O1 . 1.240(2) ?
C34 N9 . 1.344(3) ?
C34 N10 . 1.347(3) ?
C35 N10 . 1.445(3) ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 N11 . 1.444(3) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 O2 . 1.241(2) ?
C37 N12 . 1.344(3) ?
C37 N11 . 1.346(3) ?
C38 N12 . 1.445(3) ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
N1 P2 . 1.6931(15) ?
N1 P1 . 1.6948(15) ?
N2 P2 . 1.6875(15) ?
N2 P1 . 1.6922(14) ?
N3 P1 . 1.6267(15) ?
N3 H3 . 0.88 ?
N4 P2 . 1.6257(16) ?
N4 H4 . 0.88 ?
N5 P3 . 1.6933(15) ?
N5 P4 . 1.7033(14) ?
N6 P4 . 1.6877(15) ?
N6 P3 . 1.6887(14) ?
N7 P3 . 1.6259(15) ?
N7 H7 . 0.88 ?
N8 P4 . 1.6242(16) ?
N8 H8 . 0.88 ?
N9 H9 . 0.88 ?
N10 H10 . 0.88 ?
N11 H11 . 0.88 ?
N12 H12 . 0.88 ?
P1 Se1 . 2.0939(5) ?
P1 P2 . 2.5272(6) ?
P2 Se2 . 2.0938(5) ?
P3 Se3 . 2.0970(5) ?
P3 P4 . 2.5315(6) ?
P4 Se4 . 2.0940(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
N1 C1 C2 . . 108.58(15) ?
N1 C1 C4 . . 108.04(15) ?
C2 C1 C4 . . 109.92(17) ?
N1 C1 C3 . . 110.78(15) ?
C2 C1 C3 . . 109.91(17) ?
C4 C1 C3 . . 109.57(16) ?
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 . . 108.80(15) ?
N2 C5 C7 . . 108.56(15) ?
C8 C5 C7 . . 109.29(16) ?
N2 C5 C6 . . 110.07(15) ?
C8 C5 C6 . . 110.11(17) ?
C7 C5 C6 . . 109.98(16) ?
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 ?
N3 C9 C12 . . 110.82(15) ?
N3 C9 C11 . . 111.56(15) ?
C12 C9 C11 . . 110.47(17) ?
N3 C9 C10 . . 105.17(15) ?
C12 C9 C10 . . 109.50(17) ?
C11 C9 C10 . . 109.17(17) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C9 C12 H12A . . 109.5 ?
C9 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C9 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N4 C13 C14 . . 105.38(16) ?
N4 C13 C16 . . 112.00(17) ?
C14 C13 C16 . . 109.6(2) ?
N4 C13 C15 . . 110.90(17) ?
C14 C13 C15 . . 109.08(19) ?
C16 C13 C15 . . 109.72(19) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N5 C17 C20 . . 108.31(14) ?
N5 C17 C18 . . 108.19(14) ?
C20 C17 C18 . . 109.45(16) ?
N5 C17 C19 . . 110.90(15) ?
C20 C17 C19 . . 109.98(15) ?
C18 C17 C19 . . 109.96(16) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
N6 C21 C24 . . 108.51(14) ?
N6 C21 C22 . . 108.67(14) ?
C24 C21 C22 . . 109.23(15) ?
N6 C21 C23 . . 109.24(14) ?
C24 C21 C23 . . 111.15(15) ?
C22 C21 C23 . . 109.99(15) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N7 C25 C27 . . 105.29(16) ?
N7 C25 C26 . . 111.35(15) ?
C27 C25 C26 . . 109.51(17) ?
N7 C25 C28 . . 110.97(15) ?
C27 C25 C28 . . 109.15(17) ?
C26 C25 C28 . . 110.41(17) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
N8 C29 C32 . . 111.01(16) ?
N8 C29 C30 . . 111.25(16) ?
C32 C29 C30 . . 110.87(18) ?
N8 C29 C31 . . 105.71(16) ?
C32 C29 C31 . . 109.33(17) ?
C30 C29 C31 . . 108.50(18) ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 C31 H31A . . 109.5 ?
C29 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C29 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C29 C32 H32A . . 109.5 ?
C29 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C29 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
N9 C33 H33A . . 109.5 ?
N9 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
N9 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
O1 C34 N9 . . 122.60(19) ?
O1 C34 N10 . . 121.1(2) ?
N9 C34 N10 . . 116.33(19) ?
N10 C35 H35A . . 109.5 ?
N10 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
N10 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
N11 C36 H36A . . 109.5 ?
N11 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
N11 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
O2 C37 N12 . . 121.25(19) ?
O2 C37 N11 . . 122.33(19) ?
N12 C37 N11 . . 116.41(18) ?
N12 C38 H38A . . 109.5 ?
N12 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
N12 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C1 N1 P2 . . 129.94(12) ?
C1 N1 P1 . . 131.48(12) ?
P2 N1 P1 . . 96.48(7) ?
C5 N2 P2 . . 131.45(12) ?
C5 N2 P1 . . 130.21(12) ?
P2 N2 P1 . . 96.79(7) ?
C9 N3 P1 . . 134.75(13) ?
C9 N3 H3 . . 112.6 ?
P1 N3 H3 . . 112.6 ?
C13 N4 P2 . . 136.00(13) ?
C13 N4 H4 . . 112.0 ?
P2 N4 H4 . . 112.0 ?
C17 N5 P3 . . 130.27(12) ?
C17 N5 P4 . . 130.42(12) ?
P3 N5 P4 . . 96.37(7) ?
C21 N6 P4 . . 130.61(11) ?
C21 N6 P3 . . 131.07(11) ?
P4 N6 P3 . . 97.14(7) ?
C25 N7 P3 . . 135.35(13) ?
C25 N7 H7 . . 112.3 ?
P3 N7 H7 . . 112.3 ?
C29 N8 P4 . . 135.19(14) ?
C29 N8 H8 . . 112.4 ?
P4 N8 H8 . . 112.4 ?
C34 N9 C33 . . 122.82(19) ?
C34 N9 H9 . . 118.6 ?
C33 N9 H9 . . 118.6 ?
C34 N10 C35 . . 121.36(19) ?
C34 N10 H10 . . 119.3 ?
C35 N10 H10 . . 119.3 ?
C37 N11 C36 . . 121.47(18) ?
C37 N11 H11 . . 119.3 ?
C36 N11 H11 . . 119.3 ?
C37 N12 C38 . . 121.09(19) ?
C37 N12 H12 . . 119.5 ?
C38 N12 H12 . . 119.5 ?
N3 P1 N2 . . 107.12(8) ?
N3 P1 N1 . . 110.28(8) ?
N2 P1 N1 . . 83.04(7) ?
N3 P1 Se1 . . 115.46(6) ?
N2 P1 Se1 . . 118.72(6) ?
N1 P1 Se1 . . 117.73(6) ?
N3 P1 P2 . . 118.73(6) ?
N2 P1 P2 . . 41.53(5) ?
N1 P1 P2 . . 41.73(5) ?
Se1 P1 P2 . . 125.78(2) ?
N4 P2 N2 . . 108.54(8) ?
N4 P2 N1 . . 109.06(8) ?
N2 P2 N1 . . 83.23(7) ?
N4 P2 Se2 . . 115.58(6) ?
N2 P2 Se2 . . 118.26(6) ?
N1 P2 Se2 . . 117.72(6) ?
N4 P2 P1 . . 118.94(6) ?
N2 P2 P1 . . 41.67(5) ?
N1 P2 P1 . . 41.79(5) ?
Se2 P2 P1 . . 125.48(2) ?
N7 P3 N6 . . 107.34(7) ?
N7 P3 N5 . . 111.25(8) ?
N6 P3 N5 . . 83.32(7) ?
N7 P3 Se3 . . 113.74(6) ?
N6 P3 Se3 . . 120.26(6) ?
N5 P3 Se3 . . 117.19(5) ?
N7 P3 P4 . . 117.89(6) ?
N6 P3 P4 . . 41.41(5) ?
N5 P3 P4 . . 41.96(5) ?
Se3 P3 P4 . . 128.36(2) ?
N8 P4 N6 . . 106.85(8) ?
N8 P4 N5 . . 110.94(8) ?
N6 P4 N5 . . 83.05(7) ?
N8 P4 Se4 . . 114.05(6) ?
N6 P4 Se4 . . 119.94(6) ?
N5 P4 Se4 . . 118.02(5) ?
N8 P4 P3 . . 117.27(6) ?
N6 P4 P3 . . 41.45(5) ?
N5 P4 P3 . . 41.66(5) ?
Se4 P4 P3 . . 128.66(2) ?

####################################################################### 
# 
# 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_fg849m
_database_code_depnum_ccdc_archive 'CCDC 1829229'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H42 N4 O P2 Se2'
_chemical_formula_iupac          ?
_chemical_formula_weight         538.40

_chemical_melting_point          ?

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

_cell_length_a                   11.2306(5)
_cell_length_b                   15.1878(6)
_cell_length_c                   15.8046(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.6355(14)
_cell_angle_gamma                90
_cell_volume                     2569.07(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.3279
_cell_measurement_theta_max      31.6929
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112

_exptl_absorpt_coefficient_mu    3.016
_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  0.52
_exptl_absorpt_correction_T_max  0.71

_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            56290
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         33.16
_diffrn_reflns_theta_full        33.16
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23

_refine_special_details          SQUEEZE

_reflns_number_total             9800
_reflns_number_gt                6377
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0898
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_number_reflns         9800
_refine_ls_number_parameters     249
_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)+(0.0364P)²] 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         0.620
_refine_diff_density_min         -0.805
_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'
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., 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2016)'
_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 0.7915(2) 0.96189(13) 0.35149(14) 0.0192(4) Uani d . . . 1 . .
C C2 0.6918(2) 1.01756(14) 0.28627(16) 0.0242(5) Uani d . . . 1 . .
H H2A 0.7068 1.0177 0.2283 0.036 Uiso calc U . R 1 . .
H H2B 0.6955 1.078 0.3086 0.036 Uiso calc U . R 1 . .
H H2C 0.6091 0.9927 0.2801 0.036 Uiso calc U . R 1 . .
C C3 0.7685(2) 0.96088(16) 0.44191(15) 0.0286(5) Uani d . . . 1 . .
H H3A 0.6859 0.9357 0.4357 0.043 Uiso calc U . R 1 . .
H H3B 0.7719 1.0212 0.4646 0.043 Uiso calc U . R 1 . .
H H3C 0.8328 0.9251 0.4835 0.043 Uiso calc U . R 1 . .
C C4 0.9206(2) 0.99864(14) 0.36023(16) 0.0238(5) Uani d . . . 1 . .
H H4A 0.984 0.962 0.4015 0.036 Uiso calc U . R 1 . .
H H4B 0.9264 1.059 0.3829 0.036 Uiso calc U . R 1 . .
H H4C 0.9345 0.9986 0.3019 0.036 Uiso calc U . R 1 . .
C C5 0.7591(2) 0.63458(13) 0.24803(15) 0.0206(4) Uani d . . . 1 . .
C C6 0.8559(2) 0.57812(15) 0.31427(16) 0.0295(5) Uani d . . . 1 . .
H H6A 0.9396 0.602 0.3219 0.044 Uiso calc U . R 1 . .
H H6B 0.8516 0.5176 0.292 0.044 Uiso calc U . R 1 . .
H H6C 0.8389 0.5784 0.3715 0.044 Uiso calc U . R 1 . .
C C7 0.7843(2) 0.63435(15) 0.15797(16) 0.0288(5) Uani d . . . 1 . .
H H7A 0.7231 0.6721 0.1163 0.043 Uiso calc U . R 1 . .
H H7B 0.7773 0.5741 0.1347 0.043 Uiso calc U . R 1 . .
H H7C 0.8687 0.6567 0.1653 0.043 Uiso calc U . R 1 . .
C C8 0.6296(2) 0.59778(15) 0.23756(18) 0.0307(6) Uani d . . . 1 . .
H H8A 0.6124 0.6005 0.2947 0.046 Uiso calc U . R 1 . .
H H8B 0.6256 0.5364 0.2177 0.046 Uiso calc U . R 1 . .
H H8C 0.5672 0.6327 0.1935 0.046 Uiso calc U . R 1 . .
C C9 0.4820(2) 0.84232(14) 0.09288(14) 0.0212(4) Uani d . . . 1 . .
C C10 0.5087(2) 0.86776(17) 0.00668(15) 0.0280(5) Uani d . . . 1 . .
H H10A 0.5603 0.921 0.0165 0.042 Uiso calc U . R 1 . .
H H10B 0.4297 0.879 -0.0398 0.042 Uiso calc U . R 1 . .
H H10C 0.5531 0.8196 -0.0119 0.042 Uiso calc U . R 1 . .
C C11 0.4065(2) 0.75693(16) 0.07925(17) 0.0310(6) Uani d . . . 1 . .
H H11A 0.451 0.711 0.0574 0.046 Uiso calc U . R 1 . .
H H11B 0.3244 0.7668 0.0358 0.046 Uiso calc U . R 1 . .
H H11C 0.3957 0.7383 0.1358 0.046 Uiso calc U . R 1 . .
C C12 0.4108(2) 0.91649(15) 0.12040(16) 0.0261(5) Uani d . . . 1 . .
H H12A 0.3997 0.9026 0.1781 0.039 Uiso calc U . R 1 . .
H H12B 0.3288 0.9232 0.0759 0.039 Uiso calc U . R 1 . .
H H12C 0.458 0.9715 0.1249 0.039 Uiso calc U . R 1 . .
C C13 1.12329(19) 0.78782(14) 0.29679(14) 0.0182(4) Uani d . . . 1 . .
C C14 1.1689(2) 0.69600(14) 0.33069(15) 0.0238(5) Uani d . . . 1 . .
H H14A 1.1529 0.6856 0.3875 0.036 Uiso calc U . R 1 . .
H H14B 1.2588 0.6915 0.339 0.036 Uiso calc U . R 1 . .
H H14C 1.1244 0.6519 0.2874 0.036 Uiso calc U . R 1 . .
C C15 1.1458(2) 0.80075(16) 0.20675(15) 0.0242(5) Uani d . . . 1 . .
H H15A 1.1019 0.7547 0.1656 0.036 Uiso calc U . R 1 . .
H H15B 1.2356 0.7972 0.2143 0.036 Uiso calc U . R 1 . .
H H15C 1.1144 0.8586 0.1827 0.036 Uiso calc U . R 1 . .
C C16 1.1935(2) 0.85809(14) 0.36160(15) 0.0225(5) Uani d . . . 1 . .
H H16A 1.1662 0.9166 0.3372 0.034 Uiso calc U . R 1 . .
H H16B 1.2835 0.8518 0.3709 0.034 Uiso calc U . R 1 . .
H H16C 1.1762 0.8511 0.4184 0.034 Uiso calc U . R 1 . .
C C17 0.8547(3) 0.93710(17) 0.07468(18) 0.0369(6) Uani d . . . 1 . .
H H17A 0.856 0.9742 0.1257 0.055 Uiso calc U . R 1 . .
H H17B 0.7882 0.9572 0.0223 0.055 Uiso calc U . R 1 . .
H H17C 0.9354 0.9412 0.0631 0.055 Uiso calc U . R 1 . .
N N1 0.78424(15) 0.87091(11) 0.31373(11) 0.0163(4) Uani d . . . 1 . .
N N2 0.76607(16) 0.72620(11) 0.28284(12) 0.0171(4) Uani d . . . 1 . .
N N3 0.60844(16) 0.82926(12) 0.15927(12) 0.0184(4) Uani d . . . 1 . .
H H3 0.6697 0.8347 0.1356 0.022 Uiso calc U . R 1 . .
N N4 0.98488(16) 0.79634(11) 0.27827(12) 0.0176(4) Uani d . . . 1 . .
H H4 0.9459 0.8087 0.2223 0.021 Uiso calc U . R 1 . .
O O1 0.83211(15) 0.84843(10) 0.09341(10) 0.0253(4) Uani d . . . 1 . .
H H1 0.8412 0.8157 0.053 0.038 Uiso calc U . R 1 . .
P P1 0.65807(5) 0.80728(3) 0.26494(4) 0.01617(11) Uani d . . . 1 . .
P P2 0.88991(5) 0.78805(3) 0.33790(4) 0.01547(11) Uani d . . . 1 . .
Se Se1 0.51860(2) 0.79742(2) 0.32645(2) 0.02414(6) Uani d . . . 1 . .
Se Se2 0.98240(2) 0.76111(2) 0.47245(2) 0.02111(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 . 1.498(3) ?
C1 C4 . 1.520(3) ?
C1 C2 . 1.527(3) ?
C1 C3 . 1.528(3) ?
C5 N2 . 1.490(3) ?
C5 C8 . 1.520(3) ?
C5 C6 . 1.524(3) ?
C5 C7 . 1.533(3) ?
C9 N3 . 1.502(3) ?
C9 C12 . 1.519(3) ?
C9 C11 . 1.528(3) ?
C9 C10 . 1.531(3) ?
C13 N4 . 1.498(3) ?
C13 C16 . 1.523(3) ?
C13 C14 . 1.526(3) ?
C13 C15 . 1.531(3) ?
C17 O1 . 1.418(3) ?
N1 P2 . 1.6920(17) ?
N1 P1 . 1.6954(17) ?
N2 P2 . 1.6854(18) ?
N2 P1 . 1.6911(18) ?
N3 P1 . 1.6271(18) ?
N4 P2 . 1.6281(19) ?
P1 Se1 . 2.0840(6) ?
P1 P2 . 2.5249(8) ?
P2 Se2 . 2.1048(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 . . 108.09(17) ?
N1 C1 C2 . . 107.55(16) ?
C4 C1 C2 . . 110.02(18) ?
N1 C1 C3 . . 111.05(18) ?
C4 C1 C3 . . 110.24(18) ?
C2 C1 C3 . . 109.84(19) ?
N2 C5 C8 . . 108.97(18) ?
N2 C5 C6 . . 108.97(17) ?
C8 C5 C6 . . 109.14(19) ?
N2 C5 C7 . . 109.95(17) ?
C8 C5 C7 . . 109.76(19) ?
C6 C5 C7 . . 110.0(2) ?
N3 C9 C12 . . 111.49(17) ?
N3 C9 C11 . . 110.69(18) ?
C12 C9 C11 . . 110.6(2) ?
N3 C9 C10 . . 104.86(18) ?
C12 C9 C10 . . 109.24(19) ?
C11 C9 C10 . . 109.79(19) ?
N4 C13 C16 . . 111.48(17) ?
N4 C13 C14 . . 111.47(17) ?
C16 C13 C14 . . 110.72(18) ?
N4 C13 C15 . . 105.13(17) ?
C16 C13 C15 . . 109.71(18) ?
C14 C13 C15 . . 108.12(18) ?
C1 N1 P2 . . 130.27(13) ?
C1 N1 P1 . . 130.12(14) ?
P2 N1 P1 . . 96.38(9) ?
C5 N2 P2 . . 130.85(14) ?
C5 N2 P1 . . 131.58(14) ?
P2 N2 P1 . . 96.79(9) ?
C9 N3 P1 . . 134.57(15) ?
C13 N4 P2 . . 134.70(15) ?
N3 P1 N2 . . 109.05(9) ?
N3 P1 N1 . . 109.21(9) ?
N2 P1 N1 . . 83.15(8) ?
N3 P1 Se1 . . 114.92(7) ?
N2 P1 Se1 . . 118.16(7) ?
N1 P1 Se1 . . 118.14(7) ?
N3 P1 P2 . . 118.53(7) ?
N2 P1 P2 . . 41.52(6) ?
N1 P1 P2 . . 41.76(6) ?
Se1 P1 P2 . . 126.55(3) ?
N4 P2 N2 . . 109.09(9) ?
N4 P2 N1 . . 110.46(9) ?
N2 P2 N1 . . 83.42(8) ?
N4 P2 Se2 . . 112.99(7) ?
N2 P2 Se2 . . 119.39(7) ?
N1 P2 Se2 . . 118.05(6) ?
N4 P2 P1 . . 119.51(7) ?
N2 P2 P1 . . 41.69(6) ?
N1 P2 P1 . . 41.86(6) ?
Se2 P2 P1 . . 127.51(3) ?



# SQUEEZE RESULTS (Version =  70515)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 43 2 ' '
2 0.500 1.000 0.500 43 2 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_fg866m
_database_code_depnum_ccdc_archive 'CCDC 1829235'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H51 N7 P2 Se2'
_chemical_formula_iupac          ?
_chemical_formula_weight         621.54

_chemical_melting_point          ?

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

_cell_length_a                   16.1729(3)
_cell_length_b                   23.0961(3)
_cell_length_c                   33.2406(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12416.4(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.5475
_cell_measurement_theta_max      30.5841
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5184

_exptl_absorpt_coefficient_mu    2.506
_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  0.54
_exptl_absorpt_correction_T_max  0.72

_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            125551
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_full        31.01
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       48

_refine_special_details          
;
;

_reflns_number_total             19768
_reflns_number_gt                12849
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0842
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_number_reflns         19768
_refine_ls_number_parameters     611
_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)+(0.0246P)²+7.4072P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.747
_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., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'

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 0.93402(17) 0.27677(11) 0.48262(7) 0.0222(5) Uani d . . . 1 . .
C C2 1.02324(18) 0.28360(12) 0.46879(8) 0.0301(6) Uani d . . . 1 . .
H H2A 1.044675 0.245974 0.460013 0.045 Uiso calc U . R 1 . .
H H2B 1.056899 0.298173 0.491112 0.045 Uiso calc U . R 1 . .
H H2C 1.02556 0.311045 0.44633 0.045 Uiso calc U . R 1 . .
C C3 0.92950(19) 0.23878(13) 0.52010(8) 0.0327(7) Uani d . . . 1 . .
H H3A 0.87216 0.236815 0.529533 0.049 Uiso calc U . R 1 . .
H H3B 0.964389 0.2554 0.541259 0.049 Uiso calc U . R 1 . .
H H3C 0.949049 0.199733 0.51358 0.049 Uiso calc U . R 1 . .
C C4 0.8994(2) 0.33652(12) 0.49274(9) 0.0422(8) Uani d . . . 1 . .
H H4A 0.90149 0.361164 0.468758 0.063 Uiso calc U . R 1 . .
H H4B 0.932558 0.35405 0.5142 0.063 Uiso calc U . R 1 . .
H H4C 0.841973 0.332692 0.501742 0.063 Uiso calc U . R 1 . .
C C5 0.91700(16) 0.23405(10) 0.34301(7) 0.0192(5) Uani d . . . 1 . .
C C6 0.96342(18) 0.18334(11) 0.32330(8) 0.0304(6) Uani d . . . 1 . .
H H6A 0.995203 0.162519 0.343809 0.046 Uiso calc U . R 1 . .
H H6B 1.001106 0.198291 0.302677 0.046 Uiso calc U . R 1 . .
H H6C 0.923541 0.156901 0.31084 0.046 Uiso calc U . R 1 . .
C C7 0.97879(17) 0.27544(11) 0.36216(8) 0.0259(6) Uani d . . . 1 . .
H H7A 0.949029 0.307478 0.374974 0.039 Uiso calc U . R 1 . .
H H7B 1.015811 0.290779 0.341396 0.039 Uiso calc U . R 1 . .
H H7C 1.011313 0.254722 0.38245 0.039 Uiso calc U . R 1 . .
C C8 0.86597(18) 0.26592(11) 0.31156(7) 0.0255(6) Uani d . . . 1 . .
H H8A 0.825065 0.239406 0.300003 0.038 Uiso calc U . R 1 . .
H H8B 0.902475 0.280209 0.290228 0.038 Uiso calc U . R 1 . .
H H8C 0.837519 0.298664 0.324208 0.038 Uiso calc U . R 1 . .
C C9 0.73605(15) 0.13003(9) 0.45002(7) 0.0167(5) Uani d . . . 1 . .
C C10 0.76435(18) 0.06696(10) 0.44723(8) 0.0255(6) Uani d . . . 1 . .
H H10A 0.753398 0.052185 0.420113 0.038 Uiso calc U . R 1 . .
H H10B 0.734031 0.043634 0.466951 0.038 Uiso calc U . R 1 . .
H H10C 0.823744 0.064668 0.452843 0.038 Uiso calc U . R 1 . .
C C11 0.75180(17) 0.15337(10) 0.49229(7) 0.0227(5) Uani d . . . 1 . .
H H11A 0.810575 0.149271 0.498873 0.034 Uiso calc U . R 1 . .
H H11B 0.718667 0.13147 0.511728 0.034 Uiso calc U . R 1 . .
H H11C 0.736274 0.194352 0.493411 0.034 Uiso calc U . R 1 . .
C C12 0.64430(16) 0.13385(11) 0.44038(8) 0.0228(5) Uani d . . . 1 . .
H H12A 0.626483 0.174366 0.441644 0.034 Uiso calc U . R 1 . .
H H12B 0.612954 0.111013 0.459998 0.034 Uiso calc U . R 1 . .
H H12C 0.634328 0.118637 0.413291 0.034 Uiso calc U . R 1 . .
C C13 0.62069(16) 0.23339(10) 0.33971(8) 0.0227(6) Uani d . . . 1 . .
C C14 0.64310(19) 0.23467(12) 0.29513(8) 0.0316(7) Uani d . . . 1 . .
H H14A 0.682131 0.266309 0.2901 0.047 Uiso calc U . R 1 . .
H H14B 0.592956 0.240761 0.279133 0.047 Uiso calc U . R 1 . .
H H14C 0.668609 0.197768 0.287539 0.047 Uiso calc U . R 1 . .
C C15 0.55873(18) 0.18510(12) 0.34794(9) 0.0334(7) Uani d . . . 1 . .
H H15A 0.583789 0.147661 0.341311 0.05 Uiso calc U . R 1 . .
H H15B 0.509329 0.190995 0.33137 0.05 Uiso calc U . R 1 . .
H H15C 0.543231 0.18558 0.376443 0.05 Uiso calc U . R 1 . .
C C16 0.5824(2) 0.29145(12) 0.35154(10) 0.0408(8) Uani d . . . 1 . .
H H16A 0.56853 0.290979 0.380242 0.061 Uiso calc U . R 1 . .
H H16B 0.532043 0.297946 0.335753 0.061 Uiso calc U . R 1 . .
H H16C 0.621966 0.322636 0.346212 0.061 Uiso calc U . R 1 . .
C C17 0.71720(16) 0.37672(10) 0.41500(7) 0.0185(5) Uani d . . . 1 . .
C C18 0.6539(2) 0.31698(11) 0.46616(9) 0.0343(7) Uani d . . . 1 . .
H H18A 0.653234 0.285426 0.446449 0.051 Uiso calc U . R 1 . .
H H18B 0.602907 0.315876 0.482094 0.051 Uiso calc U . R 1 . .
H H18C 0.701659 0.312445 0.484002 0.051 Uiso calc U . R 1 . .
C C19 0.6451(2) 0.42176(12) 0.47187(9) 0.0386(8) Uani d . . . 1 . .
H H19A 0.683323 0.419802 0.494703 0.058 Uiso calc U . R 1 . .
H H19B 0.588027 0.420671 0.481751 0.058 Uiso calc U . R 1 . .
H H19C 0.654285 0.457857 0.457032 0.058 Uiso calc U . R 1 . .
C C20 0.63754(17) 0.45233(11) 0.38043(9) 0.0317(7) Uani d . . . 1 . .
H H20A 0.629647 0.444377 0.351724 0.048 Uiso calc U . R 1 . .
H H20B 0.637764 0.494267 0.3849 0.048 Uiso calc U . R 1 . .
H H20C 0.592354 0.434741 0.395813 0.048 Uiso calc U . R 1 . .
C C21 0.78360(18) 0.43887(11) 0.36559(8) 0.0279(6) Uani d . . . 1 . .
H H21A 0.83644 0.429654 0.378522 0.042 Uiso calc U . R 1 . .
H H21B 0.783112 0.47976 0.357724 0.042 Uiso calc U . R 1 . .
H H21C 0.776554 0.414607 0.34165 0.042 Uiso calc U . R 1 . .
C C22 0.39708(16) 0.52943(10) 0.27035(7) 0.0200(5) Uani d . . . 1 . .
C C23 0.48669(16) 0.52040(11) 0.28380(8) 0.0256(6) Uani d . . . 1 . .
H H23A 0.496324 0.541302 0.309023 0.038 Uiso calc U . R 1 . .
H H23B 0.524216 0.535128 0.263031 0.038 Uiso calc U . R 1 . .
H H23C 0.496895 0.479008 0.287944 0.038 Uiso calc U . R 1 . .
C C24 0.38099(17) 0.50175(11) 0.22914(7) 0.0257(6) Uani d . . . 1 . .
H H24A 0.391629 0.460033 0.23068 0.039 Uiso calc U . R 1 . .
H H24B 0.417734 0.519196 0.209078 0.039 Uiso calc U . R 1 . .
H H24C 0.323313 0.508322 0.221336 0.039 Uiso calc U . R 1 . .
C C25 0.38002(17) 0.59437(10) 0.26731(8) 0.0248(6) Uani d . . . 1 . .
H H25A 0.322665 0.600568 0.258837 0.037 Uiso calc U . R 1 . .
H H25B 0.41753 0.611697 0.247536 0.037 Uiso calc U . R 1 . .
H H25C 0.388929 0.612472 0.293622 0.037 Uiso calc U . R 1 . .
C C26 0.15858(16) 0.40551(10) 0.28989(7) 0.0192(5) Uani d . . . 1 . .
C C27 0.18141(18) 0.43015(12) 0.24877(8) 0.0270(6) Uani d . . . 1 . .
H H27A 0.175689 0.472391 0.249266 0.04 Uiso calc U . R 1 . .
H H27B 0.144488 0.413993 0.228266 0.04 Uiso calc U . R 1 . .
H H27C 0.238722 0.419909 0.242367 0.04 Uiso calc U . R 1 . .
C C28 0.06970(16) 0.42181(11) 0.30026(8) 0.0240(6) Uani d . . . 1 . .
H H28A 0.055249 0.405714 0.32662 0.036 Uiso calc U . R 1 . .
H H28B 0.032299 0.406116 0.27979 0.036 Uiso calc U . R 1 . .
H H28C 0.064457 0.464065 0.301047 0.036 Uiso calc U . R 1 . .
C C29 0.16802(18) 0.33933(10) 0.28943(8) 0.0269(6) Uani d . . . 1 . .
H H29A 0.22394 0.329152 0.280551 0.04 Uiso calc U . R 1 . .
H H29B 0.127459 0.322539 0.270896 0.04 Uiso calc U . R 1 . .
H H29C 0.15868 0.324078 0.316568 0.04 Uiso calc U . R 1 . .
C C30 0.36678(15) 0.45560(10) 0.40316(7) 0.0168(5) Uani d . . . 1 . .
C C31 0.43532(15) 0.49642(10) 0.38971(8) 0.0211(5) Uani d . . . 1 . .
H H31A 0.464775 0.479385 0.366822 0.032 Uiso calc U . R 1 . .
H H31B 0.474064 0.502557 0.411968 0.032 Uiso calc U . R 1 . .
H H31C 0.41123 0.533596 0.381667 0.032 Uiso calc U . R 1 . .
C C32 0.40156(17) 0.39565(10) 0.41270(8) 0.0230(5) Uani d . . . 1 . .
H H32A 0.356586 0.370122 0.421405 0.034 Uiso calc U . R 1 . .
H H32B 0.442696 0.398839 0.434228 0.034 Uiso calc U . R 1 . .
H H32C 0.427697 0.379529 0.388571 0.034 Uiso calc U . R 1 . .
C C33 0.32435(16) 0.48055(11) 0.44024(7) 0.0223(5) Uani d . . . 1 . .
H H33A 0.302604 0.519109 0.433969 0.033 Uiso calc U . R 1 . .
H H33B 0.364375 0.483472 0.462279 0.033 Uiso calc U . R 1 . .
H H33C 0.278786 0.455101 0.448308 0.033 Uiso calc U . R 1 . .
C C34 0.08220(16) 0.50790(11) 0.41092(7) 0.0223(5) Uani d . . . 1 . .
C C35 0.10302(18) 0.49446(13) 0.45494(8) 0.0320(7) Uani d . . . 1 . .
H H35A 0.114064 0.452953 0.457883 0.048 Uiso calc U . R 1 . .
H H35B 0.056228 0.50533 0.472082 0.048 Uiso calc U . R 1 . .
H H35C 0.152083 0.5165 0.462995 0.048 Uiso calc U . R 1 . .
C C36 0.06842(19) 0.57294(12) 0.40646(9) 0.0330(7) Uani d . . . 1 . .
H H36A 0.118784 0.593653 0.414306 0.049 Uiso calc U . R 1 . .
H H36B 0.022575 0.585007 0.423826 0.049 Uiso calc U . R 1 . .
H H36C 0.055035 0.58193 0.378397 0.049 Uiso calc U . R 1 . .
C C37 0.00377(17) 0.47587(14) 0.39844(9) 0.0360(7) Uani d . . . 1 . .
H H37A -0.009769 0.485514 0.37049 0.054 Uiso calc U . R 1 . .
H H37B -0.04201 0.487488 0.415986 0.054 Uiso calc U . R 1 . .
H H37C 0.012704 0.434044 0.400811 0.054 Uiso calc U . R 1 . .
C C38 0.22190(16) 0.64513(10) 0.34420(8) 0.0199(5) Uani d . . . 1 . .
C C39 0.3075(2) 0.69272(12) 0.39425(10) 0.0405(8) Uani d . . . 1 . .
H H39A 0.287482 0.672749 0.418369 0.061 Uiso calc U . R 1 . .
H H39B 0.324308 0.732198 0.401321 0.061 Uiso calc U . R 1 . .
H H39C 0.355009 0.67172 0.383185 0.061 Uiso calc U . R 1 . .
C C40 0.17681(19) 0.73693(12) 0.37407(10) 0.0413(8) Uani d . . . 1 . .
H H40A 0.130597 0.732263 0.355283 0.062 Uiso calc U . R 1 . .
H H40B 0.199069 0.776263 0.371817 0.062 Uiso calc U . R 1 . .
H H40C 0.157352 0.730344 0.401615 0.062 Uiso calc U . R 1 . .
C C41 0.1737(2) 0.70088(13) 0.28574(9) 0.0393(8) Uani d . . . 1 . .
H H41A 0.206348 0.731528 0.298539 0.059 Uiso calc U . R 1 . .
H H41B 0.11838 0.715614 0.279466 0.059 Uiso calc U . R 1 . .
H H41C 0.201059 0.68856 0.260857 0.059 Uiso calc U . R 1 . .
C C42 0.13556(19) 0.59952(12) 0.29353(8) 0.0325(7) Uani d . . . 1 . .
H H42A 0.175971 0.58585 0.273716 0.049 Uiso calc U . R 1 . .
H H42B 0.083236 0.608288 0.279964 0.049 Uiso calc U . R 1 . .
H H42C 0.126456 0.569373 0.313795 0.049 Uiso calc U . R 1 . .
N N1 0.88005(12) 0.25371(8) 0.44997(6) 0.0168(4) Uani d . . . 1 . .
H H1 0.839601 0.277449 0.443529 0.02 Uiso calc U . R 1 . .
N N2 0.86022(12) 0.21223(8) 0.37490(5) 0.0142(4) Uani d . . . 1 . .
N N3 0.78227(12) 0.16695(8) 0.42103(6) 0.0141(4) Uani d . . . 1 . .
N N4 0.69607(13) 0.22763(8) 0.36545(6) 0.0181(4) Uani d . . . 1 . .
H H4 0.703676 0.257884 0.381109 0.022 Uiso calc U . R 1 . .
N N5 0.76761(14) 0.33424(9) 0.40867(7) 0.0250(5) Uani d . . . 1 . .
H H1N 0.794479 0.34111 0.386513 0.029(8) Uiso d . . R 1 . .
N N6 0.65950(14) 0.37242(8) 0.44518(7) 0.0255(5) Uani d . . . 1 . .
N N7 0.71633(13) 0.42786(8) 0.39362(6) 0.0222(5) Uani d . . . 1 . .
N N8 0.33763(12) 0.50710(8) 0.30103(6) 0.0155(4) Uani d . . . 1 . .
H H8 0.306189 0.53447 0.311287 0.019 Uiso calc U . R 1 . .
N N9 0.21428(12) 0.43187(8) 0.32070(5) 0.0139(4) Uani d . . . 1 . .
N N10 0.30474(12) 0.45148(7) 0.37012(5) 0.0131(4) Uani d . . . 1 . .
N N11 0.15272(12) 0.49395(8) 0.38374(6) 0.0167(4) Uani d . . . 1 . .
H H11 0.171928 0.524853 0.37139 0.02 Uiso calc U . R 1 . .
N N12 0.25203(14) 0.59434(8) 0.35241(7) 0.0263(5) Uani d . . . 1 . .
H H2N 0.279891 0.596947 0.376006 0.044(10) Uiso d . . R 1 . .
N N13 0.24178(14) 0.69493(9) 0.36435(7) 0.0264(5) Uani d . . . 1 . .
N N14 0.16686(14) 0.65170(9) 0.31304(6) 0.0248(5) Uani d . . . 1 . .
P P1 0.87946(4) 0.19432(2) 0.42362(2) 0.01405(12) Uani d . . . 1 . .
P P2 0.76761(4) 0.17846(2) 0.37137(2) 0.01421(12) Uani d . . . 1 . .
P P3 0.31802(4) 0.44343(2) 0.31972(2) 0.01314(12) Uani d . . . 1 . .
P P4 0.20311(4) 0.43529(2) 0.37126(2) 0.01349(12) Uani d . . . 1 . .
Se Se1 0.97525(2) 0.13622(2) 0.43672(2) 0.02423(6) Uani d . . . 1 . .
Se Se2 0.75549(2) 0.10699(2) 0.33331(2) 0.02302(6) Uani d . . . 1 . .
Se Se3 0.39380(2) 0.37680(2) 0.29816(2) 0.02049(6) Uani d . . . 1 . .
Se Se4 0.16283(2) 0.36168(2) 0.40180(2) 0.02211(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 . 1.491(3) ?
C1 C2 . 1.523(4) ?
C1 C3 . 1.526(4) ?
C1 C4 . 1.527(4) ?
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 . 1.490(3) ?
C5 C8 . 1.522(4) ?
C5 C7 . 1.522(3) ?
C5 C6 . 1.538(3) ?
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 N3 . 1.488(3) ?
C9 C12 . 1.521(3) ?
C9 C11 . 1.526(3) ?
C9 C10 . 1.530(3) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 N4 . 1.495(3) ?
C13 C14 . 1.526(4) ?
C13 C15 . 1.524(4) ?
C13 C16 . 1.529(4) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 N5 . 1.293(3) ?
C17 N6 . 1.374(3) ?
C17 N7 . 1.379(3) ?
C18 N6 . 1.461(3) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 N6 . 1.463(3) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 N7 . 1.461(3) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 N7 . 1.455(3) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 N8 . 1.494(3) ?
C22 C25 . 1.528(3) ?
C22 C23 . 1.531(4) ?
C22 C24 . 1.534(3) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 N9 . 1.494(3) ?
C26 C28 . 1.525(4) ?
C26 C27 . 1.526(3) ?
C26 C29 . 1.536(3) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 N10 . 1.491(3) ?
C30 C33 . 1.524(3) ?
C30 C31 . 1.522(3) ?
C30 C32 . 1.528(3) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 N11 . 1.490(3) ?
C34 C36 . 1.526(4) ?
C34 C37 . 1.526(4) ?
C34 C35 . 1.533(4) ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 N12 . 1.299(3) ?
C38 N13 . 1.369(3) ?
C38 N14 . 1.374(3) ?
C39 N13 . 1.456(4) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 N13 . 1.466(3) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 N14 . 1.458(3) ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 N14 . 1.459(3) ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
N1 P1 . 1.6275(19) ?
N1 H1 . 0.88 ?
N2 P2 . 1.693(2) ?
N2 P1 . 1.7000(19) ?
N3 P2 . 1.689(2) ?
N3 P1 . 1.696(2) ?
N4 P2 . 1.633(2) ?
N4 H4 . 0.88 ?
N5 H1N . 0.8696 ?
N8 P3 . 1.6275(18) ?
N8 H8 . 0.88 ?
N9 P4 . 1.6919(19) ?
N9 P3 . 1.699(2) ?
N10 P4 . 1.686(2) ?
N10 P3 . 1.6992(19) ?
N11 P4 . 1.6346(19) ?
N11 H11 . 0.88 ?
N12 H2N . 0.9065 ?
P1 Se1 . 2.0954(6) ?
P1 P2 . 2.5343(9) ?
P2 Se2 . 2.0890(6) ?
P3 Se3 . 2.0940(6) ?
P3 P4 . 2.5344(9) ?
P4 Se4 . 2.0847(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 C2 . . 111.8(2) ?
N1 C1 C3 . . 111.2(2) ?
C2 C1 C3 . . 110.6(2) ?
N1 C1 C4 . . 105.6(2) ?
C2 C1 C4 . . 108.7(2) ?
C3 C1 C4 . . 108.8(2) ?
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(2) ?
N2 C5 C7 . . 108.62(19) ?
C8 C5 C7 . . 109.8(2) ?
N2 C5 C6 . . 110.27(19) ?
C8 C5 C6 . . 109.9(2) ?
C7 C5 C6 . . 109.6(2) ?
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 ?
N3 C9 C12 . . 108.70(18) ?
N3 C9 C11 . . 108.05(18) ?
C12 C9 C11 . . 109.7(2) ?
N3 C9 C10 . . 110.86(19) ?
C12 C9 C10 . . 109.5(2) ?
C11 C9 C10 . . 110.0(2) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C9 C12 H12A . . 109.5 ?
C9 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C9 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N4 C13 C14 . . 111.3(2) ?
N4 C13 C15 . . 111.6(2) ?
C14 C13 C15 . . 110.2(2) ?
N4 C13 C16 . . 105.2(2) ?
C14 C13 C16 . . 109.2(2) ?
C15 C13 C16 . . 109.2(2) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N5 C17 N6 . . 119.5(2) ?
N5 C17 N7 . . 124.9(2) ?
N6 C17 N7 . . 115.6(2) ?
N6 C18 H18A . . 109.5 ?
N6 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
N6 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
N6 C19 H19A . . 109.5 ?
N6 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
N6 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
N7 C20 H20A . . 109.5 ?
N7 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
N7 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
N7 C21 H21A . . 109.5 ?
N7 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
N7 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N8 C22 C25 . . 105.53(19) ?
N8 C22 C23 . . 111.29(19) ?
C25 C22 C23 . . 108.9(2) ?
N8 C22 C24 . . 110.9(2) ?
C25 C22 C24 . . 108.6(2) ?
C23 C22 C24 . . 111.4(2) ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C22 C25 H25A . . 109.5 ?
C22 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C22 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
N9 C26 C28 . . 108.22(19) ?
N9 C26 C27 . . 108.4(2) ?
C28 C26 C27 . . 109.8(2) ?
N9 C26 C29 . . 110.6(2) ?
C28 C26 C29 . . 110.0(2) ?
C27 C26 C29 . . 109.8(2) ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
N10 C30 C33 . . 108.47(19) ?
N10 C30 C31 . . 108.25(19) ?
C33 C30 C31 . . 109.3(2) ?
N10 C30 C32 . . 110.05(18) ?
C33 C30 C32 . . 109.9(2) ?
C31 C30 C32 . . 110.7(2) ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C30 C32 H32A . . 109.5 ?
C30 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C30 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C30 C33 H33A . . 109.5 ?
C30 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C30 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
N11 C34 C36 . . 105.4(2) ?
N11 C34 C37 . . 111.5(2) ?
C36 C34 C37 . . 109.2(2) ?
N11 C34 C35 . . 111.5(2) ?
C36 C34 C35 . . 108.9(2) ?
C37 C34 C35 . . 110.1(2) ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C34 C36 H36A . . 109.5 ?
C34 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C34 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C34 C37 H37A . . 109.5 ?
C34 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C34 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
N12 C38 N13 . . 124.6(2) ?
N12 C38 N14 . . 120.1(2) ?
N13 C38 N14 . . 115.4(2) ?
N13 C39 H39A . . 109.5 ?
N13 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
N13 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
N13 C40 H40A . . 109.5 ?
N13 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
N13 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
N14 C41 H41A . . 109.5 ?
N14 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
N14 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
N14 C42 H42A . . 109.5 ?
N14 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
N14 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C1 N1 P1 . . 134.13(17) ?
C1 N1 H1 . . 112.9 ?
P1 N1 H1 . . 112.9 ?
C5 N2 P2 . . 130.66(16) ?
C5 N2 P1 . . 130.32(16) ?
P2 N2 P1 . . 96.66(10) ?
C9 N3 P2 . . 130.74(16) ?
C9 N3 P1 . . 130.26(16) ?
P2 N3 P1 . . 96.95(10) ?
C13 N4 P2 . . 135.11(16) ?
C13 N4 H4 . . 112.4 ?
P2 N4 H4 . . 112.4 ?
C17 N5 H1N . . 108.3 ?
C17 N6 C18 . . 117.0(2) ?
C17 N6 C19 . . 119.6(2) ?
C18 N6 C19 . . 112.5(2) ?
C17 N7 C21 . . 118.2(2) ?
C17 N7 C20 . . 119.7(2) ?
C21 N7 C20 . . 113.1(2) ?
C22 N8 P3 . . 134.28(16) ?
C22 N8 H8 . . 112.9 ?
P3 N8 H8 . . 112.9 ?
C26 N9 P4 . . 129.47(16) ?
C26 N9 P3 . . 130.27(16) ?
P4 N9 P3 . . 96.73(10) ?
C30 N10 P4 . . 130.84(16) ?
C30 N10 P3 . . 130.41(16) ?
P4 N10 P3 . . 96.95(10) ?
C34 N11 P4 . . 135.62(17) ?
C34 N11 H11 . . 112.2 ?
P4 N11 H11 . . 112.2 ?
C38 N12 H2N . . 108.0 ?
C38 N13 C39 . . 118.4(2) ?
C38 N13 C40 . . 119.7(2) ?
C39 N13 C40 . . 113.3(2) ?
C38 N14 C42 . . 117.9(2) ?
C38 N14 C41 . . 120.4(2) ?
C42 N14 C41 . . 113.2(2) ?
N1 P1 N3 . . 110.30(10) ?
N1 P1 N2 . . 107.98(9) ?
N3 P1 N2 . . 82.69(9) ?
N1 P1 Se1 . . 115.05(8) ?
N3 P1 Se1 . . 117.19(7) ?
N2 P1 Se1 . . 119.28(7) ?
N1 P1 P2 . . 119.66(8) ?
N3 P1 P2 . . 41.41(7) ?
N2 P1 P2 . . 41.56(7) ?
Se1 P1 P2 . . 125.28(3) ?
N4 P2 N3 . . 109.07(10) ?
N4 P2 N2 . . 108.35(10) ?
N3 P2 N2 . . 83.13(9) ?
N4 P2 Se2 . . 114.21(8) ?
N3 P2 Se2 . . 118.72(7) ?
N2 P2 Se2 . . 119.29(7) ?
N4 P2 P1 . . 119.19(8) ?
N3 P2 P1 . . 41.64(7) ?
N2 P2 P1 . . 41.78(6) ?
Se2 P2 P1 . . 126.60(3) ?
N8 P3 N9 . . 109.98(10) ?
N8 P3 N10 . . 107.59(9) ?
N9 P3 N10 . . 82.73(9) ?
N8 P3 Se3 . . 114.79(7) ?
N9 P3 Se3 . . 117.97(7) ?
N10 P3 Se3 . . 119.46(7) ?
N8 P3 P4 . . 117.90(7) ?
N9 P3 P4 . . 41.53(6) ?
N10 P3 P4 . . 41.33(7) ?
Se3 P3 P4 . . 127.30(3) ?
N11 P4 N10 . . 107.94(10) ?
N11 P4 N9 . . 110.13(10) ?
N10 P4 N9 . . 83.34(9) ?
N11 P4 Se4 . . 113.36(8) ?
N10 P4 Se4 . . 119.76(7) ?
N9 P4 Se4 . . 118.62(7) ?
N11 P4 P3 . . 118.41(7) ?
N10 P4 P3 . . 41.72(6) ?
N9 P4 P3 . . 41.75(7) ?
Se4 P4 P3 . . 128.23(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_fg870m
_database_code_depnum_ccdc_archive 'CCDC 1829236'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H44 N4 O P2 Se2'
_chemical_formula_iupac          ?
_chemical_formula_weight         564.44

_chemical_melting_point          ?

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

_cell_length_a                   20.570(3)
_cell_length_b                   11.104(2)
_cell_length_c                   12.117(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2767.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.6776
_cell_measurement_theta_max      29.5432
_cell_measurement_temperature    240.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168

_exptl_absorpt_coefficient_mu    2.803
_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  0.46
_exptl_absorpt_correction_T_max  0.60

_exptl_special_details           
;
;

_diffrn_ambient_temperature      240.(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            76726
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         32.06
_diffrn_reflns_theta_full        32.06
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             5033
_reflns_number_gt                3291
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.1037
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.982
_refine_ls_number_reflns         5033
_refine_ls_number_parameters     171
_refine_ls_number_restraints     191
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+1.8620P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.545
_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'
O O 0.0106 0.0060 '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., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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  'APEX3 (Bruker AXS Inc., 2017)'

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 0.90895(12) 0.0157(2) 0.7424(2) 0.0478(5) Uani d . . . 1 . .
C C2 0.85633(19) -0.0367(3) 0.6689(3) 0.0949(13) Uani d . . . 1 . .
H H2A 0.813994 -0.012542 0.696373 0.142 Uiso calc U . R 1 . .
H H2B 0.859402 -0.123914 0.669342 0.142 Uiso calc U . R 1 . .
H H2C 0.861938 -0.007289 0.594186 0.142 Uiso calc U . R 1 . .
C C3 0.90245(17) -0.0347(3) 0.8585(3) 0.0725(8) Uani d . . . 1 . .
H H3A 0.936282 -0.001192 0.904997 0.109 Uiso calc U . R 1 . .
H H3B 0.906725 -0.121712 0.856278 0.109 Uiso calc U . R 1 . .
H H3C 0.860202 -0.013515 0.888228 0.109 Uiso calc U . R 1 . .
C C4 0.97627(16) -0.0144(3) 0.6985(3) 0.0857(10) Uani d . . . 1 . .
H H4A 0.979789 0.01228 0.622445 0.128 Uiso calc U . R 1 . .
H H4B 0.983126 -0.100698 0.702057 0.128 Uiso calc U . R 1 . .
H H4C 1.008847 0.026184 0.742837 0.128 Uiso calc U . R 1 . .
C C5 0.86152(16) 0.25 1.0635(3) 0.0515(8) Uani d T P S 1 . .
C C6 0.8930(2) 0.1385(4) 1.1100(3) 0.1034(15) Uani d . . . 1 . .
H H6A 0.871001 0.067683 1.081762 0.155 Uiso calc U . R 1 . .
H H6B 0.890005 0.139798 1.189844 0.155 Uiso calc U . R 1 . .
H H6C 0.938408 0.136296 1.088218 0.155 Uiso calc U . R 1 . .
C C7 0.7903(2) 0.25 1.0925(3) 0.0812(15) Uani d T P S 1 . .
H H7A 0.785438 0.25 1.172162 0.122 Uiso calc U P R 0.5 A -1
H H7B 0.769841 0.321325 1.062087 0.122 Uiso calc U P R 0.5 A -1
H H7C 0.769841 0.178675 1.062087 0.122 Uiso calc U P R 0.5 A -1
C C8 0.76885(16) 0.25 0.5131(3) 0.0477(8) Uani d T P S 1 . .
C C9 0.78202(15) 0.1378(3) 0.4447(2) 0.0660(7) Uani d . . . 1 . .
H H9A 0.827721 0.134938 0.425065 0.099 Uiso calc U . R 1 . .
H H9B 0.755932 0.140199 0.378007 0.099 Uiso calc U . R 1 . .
H H9C 0.770824 0.066826 0.487229 0.099 Uiso calc U . R 1 . .
C C10 0.69821(17) 0.25 0.5510(3) 0.0681(11) Uani d T P S 1 . .
H H10A 0.669837 0.25 0.487037 0.102 Uiso calc U P R 0.5 B -1
H H10B 0.689917 0.178675 0.594998 0.102 Uiso calc U P R 0.5 B -1
H H10C 0.689917 0.321325 0.594998 0.102 Uiso calc U P R 0.5 B -1
C C11 0.6743(2) 0.2767(9) 0.8416(4) 0.064(3) Uani d U P D 0.5 C -1
C C12 0.6482(8) 0.1562(14) 0.8582(17) 0.188(7) Uani d U P D 0.5 C -1
H H12A 0.616183 0.139081 0.801583 0.282 Uiso calc U P R 0.5 C -1
H H12B 0.627933 0.15143 0.930285 0.282 Uiso calc U P R 0.5 C -1
H H12C 0.683217 0.097849 0.853662 0.282 Uiso calc U P R 0.5 C -1
C C13 0.6242(5) 0.3717(13) 0.8388(13) 0.127(4) Uani d U P D 0.5 C -1
H H13A 0.64483 0.449274 0.827384 0.19 Uiso calc U P R 0.5 C -1
H H13B 0.600761 0.37242 0.908208 0.19 Uiso calc U P R 0.5 C -1
H H13C 0.59414 0.355854 0.778851 0.19 Uiso calc U P R 0.5 C -1
O O1 0.72961(16) 0.2984(5) 0.8309(3) 0.088(2) Uani d U P . 0.5 C -1
N N1 0.90002(7) 0.14895(15) 0.74678(13) 0.0334(3) Uani d . . . 1 . .
N N2 0.86370(11) 0.25 0.9394(2) 0.0385(6) Uani d T P S 1 . .
H H2 0.8304(18) 0.25 0.909(3) 0.046 Uiso d U P S 1 . .
N N3 0.80839(11) 0.25 0.6167(2) 0.0378(5) Uani d T P S 1 . .
H H3 0.7843(17) 0.25 0.680(3) 0.045 Uiso d U P S 1 . .
P P1 0.92038(3) 0.25 0.84564(6) 0.03156(15) Uani d T P S 1 . .
P P2 0.88620(3) 0.25 0.64506(6) 0.03156(15) Uani d T P S 1 . .
Se Se1 1.01488(2) 0.25 0.90786(3) 0.05538(12) Uani d T P S 1 . .
Se Se2 0.94516(2) 0.25 0.50572(3) 0.05861(13) Uani d T P S 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 . 1.492(3) ?
C1 C2 . 1.517(4) ?
C1 C3 . 1.520(4) ?
C1 C4 . 1.520(4) ?
C5 N2 . 1.503(4) ?
C5 C7 . 1.506(5) ?
C5 C6 . 1.507(4) ?
C5 C6 7_565 1.507(4) ?
C8 N3 . 1.496(4) ?
C8 C9 . 1.521(3) ?
C8 C9 7_565 1.521(3) ?
C8 C10 . 1.524(5) ?
C11 O1 . 1.170(6) ?
C11 C12 . 1.455(13) ?
C11 C13 . 1.475(10) ?
N1 P2 . 1.6909(17) ?
N1 P1 . 1.6938(17) ?
N2 P1 . 1.628(2) ?
N3 P2 . 1.637(2) ?
P1 Se1 . 2.0850(7) ?
P1 P2 . 2.5299(11) ?
P2 Se2 . 2.0786(8) ?

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 . . 108.3(2) ?
N1 C1 C3 . . 108.7(2) ?
C2 C1 C3 . . 109.8(3) ?
N1 C1 C4 . . 110.0(2) ?
C2 C1 C4 . . 111.1(3) ?
C3 C1 C4 . . 108.9(2) ?
N2 C5 C7 . . 105.2(3) ?
N2 C5 C6 . . 111.2(2) ?
C7 C5 C6 . . 109.3(2) ?
N2 C5 C6 . 7_565 111.2(2) ?
C7 C5 C6 . 7_565 109.3(2) ?
C6 C5 C6 . 7_565 110.5(4) ?
N3 C8 C9 . . 111.15(18) ?
N3 C8 C9 . 7_565 111.15(18) ?
C9 C8 C9 . 7_565 110.0(3) ?
N3 C8 C10 . . 105.4(3) ?
C9 C8 C10 . . 109.5(2) ?
C9 C8 C10 7_565 . 109.5(2) ?
O1 C11 C12 . . 124.3(10) ?
O1 C11 C13 . . 122.0(9) ?
C12 C11 C13 . . 113.8(8) ?
C1 N1 P2 . . 130.74(15) ?
C1 N1 P1 . . 130.69(14) ?
P2 N1 P1 . . 96.75(9) ?
C5 N2 P1 . . 136.0(2) ?
C8 N3 P2 . . 135.1(2) ?
N2 P1 N1 . . 108.46(9) ?
N2 P1 N1 . 7_565 108.46(9) ?
N1 P1 N1 . 7_565 82.97(11) ?
N2 P1 Se1 . . 114.53(9) ?
N1 P1 Se1 . . 119.09(6) ?
N1 P1 Se1 7_565 . 119.09(6) ?
N2 P1 P2 . . 118.14(9) ?
N1 P1 P2 . . 41.58(6) ?
N1 P1 P2 7_565 . 41.58(6) ?
Se1 P1 P2 . . 127.33(3) ?
N3 P2 N1 . 7_565 108.51(9) ?
N3 P2 N1 . . 108.51(9) ?
N1 P2 N1 7_565 . 83.15(12) ?
N3 P2 Se2 . . 113.57(10) ?
N1 P2 Se2 7_565 . 119.60(6) ?
N1 P2 Se2 . . 119.60(6) ?
N3 P2 P1 . . 118.25(10) ?
N1 P2 P1 7_565 . 41.67(6) ?
N1 P2 P1 . . 41.67(6) ?
Se2 P2 P1 . . 128.18(4) ?

