# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1407770'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H42 N7 P4 Se4'
_chemical_formula_iupac          ?
_chemical_formula_weight         832.33

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5460(4)
_cell_length_b                   12.3897(5)
_cell_length_c                   14.0003(6)
_cell_angle_alpha                78.264(2)
_cell_angle_beta                 70.648(2)
_cell_angle_gamma                75.644(2)
_cell_volume                     1657.28(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4931
_cell_measurement_theta_min      2.4270
_cell_measurement_theta_max      25.0777
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             826

_exptl_absorpt_coefficient_mu    4.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

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

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            38958
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_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          
;
;

_reflns_number_total             6816
_reflns_number_gt                4998
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1477
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_number_reflns         6816
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²+0.8079P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.096
_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       'APEX2 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2013)'

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 1.0239(6) 0.3481(5) 0.3771(5) 0.0214(13) Uani d . . . 1 . .
C C2 1.1420(6) 0.2539(5) 0.3338(5) 0.0258(15) Uani d . . . 1 . .
H H2A 1.1056 0.1871 0.3376 0.039 Uiso calc U . R 1 . .
H H2B 1.207 0.2355 0.3738 0.039 Uiso calc U . R 1 . .
H H2C 1.1887 0.2788 0.2625 0.039 Uiso calc U . R 1 . .
C C3 0.9490(7) 0.3135(6) 0.4884(5) 0.0292(15) Uani d . . . 1 . .
H H3A 0.8754 0.3758 0.5144 0.044 Uiso calc U . R 1 . .
H H3B 1.0136 0.2947 0.5288 0.044 Uiso calc U . R 1 . .
H H3C 0.9099 0.2478 0.4938 0.044 Uiso calc U . R 1 . .
C C4 1.0792(6) 0.4530(6) 0.3677(5) 0.0267(15) Uani d . . . 1 . .
H H4A 1.1308 0.4729 0.2964 0.04 Uiso calc U . R 1 . .
H H4B 1.1397 0.4387 0.4109 0.04 Uiso calc U . R 1 . .
H H4C 1.0028 0.5151 0.3897 0.04 Uiso calc U . R 1 . .
C C5 0.5677(5) 0.3281(5) 0.1545(4) 0.0148(12) Uani d . . . 1 . .
C C6 0.4604(6) 0.4200(5) 0.2099(4) 0.0187(13) Uani d . . . 1 . .
H H6A 0.4118 0.3874 0.2781 0.028 Uiso calc U . R 1 . .
H H6B 0.3949 0.4542 0.1711 0.028 Uiso calc U . R 1 . .
H H6C 0.5053 0.4776 0.2159 0.028 Uiso calc U . R 1 . .
C C7 0.6441(6) 0.3768(5) 0.0485(4) 0.0225(14) Uani d . . . 1 . .
H H7A 0.6844 0.4378 0.0537 0.034 Uiso calc U . R 1 . .
H H7B 0.5803 0.4061 0.0077 0.034 Uiso calc U . R 1 . .
H H7C 0.717 0.3178 0.0156 0.034 Uiso calc U . R 1 . .
C C8 0.4985(6) 0.2371(5) 0.1462(5) 0.0201(13) Uani d . . . 1 . .
H H8A 0.5682 0.1773 0.1119 0.03 Uiso calc U . R 1 . .
H H8B 0.4338 0.2699 0.1066 0.03 Uiso calc U . R 1 . .
H H8C 0.4493 0.2057 0.2148 0.03 Uiso calc U . R 1 . .
C C9 0.8385(6) 0.0354(5) 0.3608(5) 0.0210(14) Uani d . . . 1 . .
C C10 0.9930(6) -0.0014(5) 0.3079(5) 0.0258(15) Uani d . . . 1 . .
H H10A 1.0073 -0.01 0.2368 0.039 Uiso calc U . R 1 . .
H H10B 1.0281 -0.0733 0.3438 0.039 Uiso calc U . R 1 . .
H H10C 1.0418 0.0556 0.3096 0.039 Uiso calc U . R 1 . .
C C11 0.8138(7) 0.0435(5) 0.4728(5) 0.0304(16) Uani d . . . 1 . .
H H11A 0.8746 0.0888 0.4784 0.046 Uiso calc U . R 1 . .
H H11B 0.8328 -0.0321 0.5096 0.046 Uiso calc U . R 1 . .
H H11C 0.7182 0.0789 0.5027 0.046 Uiso calc U . R 1 . .
C C12 0.7620(6) -0.0477(5) 0.3498(5) 0.0246(14) Uani d . . . 1 . .
H H12A 0.6643 -0.0262 0.3856 0.037 Uiso calc U . R 1 . .
H H12B 0.7981 -0.1232 0.3793 0.037 Uiso calc U . R 1 . .
H H12C 0.7742 -0.0475 0.2772 0.037 Uiso calc U . R 1 . .
C C13 0.6595(8) 0.0842(7) 0.8297(6) 0.045(2) Uani d . . . 1 . .
C C14 0.7050(9) 0.1758(7) 0.8375(6) 0.049(2) Uani d . . . 1 . .
H H14 0.7477 0.1704 0.8888 0.058 Uiso calc U . R 1 . .
C C15 0.6904(10) 0.2762(7) 0.7724(7) 0.061(3) Uani d . . . 1 . .
H H15 0.725 0.3387 0.776 0.074 Uiso calc U . R 1 . .
C C16 0.6206(11) 0.2800(9) 0.6999(7) 0.068(3) Uani d . . . 1 . .
H H16 0.6083 0.3468 0.6539 0.081 Uiso calc U . R 1 . .
C C17 0.5704(11) 0.1893(9) 0.6947(7) 0.075(4) Uani d . . . 1 . .
H H17 0.5213 0.196 0.6471 0.09 Uiso calc U . R 1 . .
C C18 0.5896(10) 0.0900(9) 0.7566(7) 0.065(3) Uani d . . . 1 . .
H H18 0.5577 0.0269 0.7512 0.078 Uiso calc U . R 1 . .
C C19 0.6844(9) -0.0278(8) 0.8985(7) 0.059(2) Uani d . . . 1 . .
H H19A 0.7656 -0.0778 0.8613 0.089 Uiso calc U . R 1 . .
H H19B 0.6044 -0.0632 0.9179 0.089 Uiso calc U . R 1 . .
H H19C 0.6991 -0.0137 0.96 0.089 Uiso calc U . R 1 . .
C C20 0.2463(7) 0.2352(7) 0.9015(7) 0.050(2) Uani d . . . 1 . .
H H20A 0.2768 0.1932 0.843 0.075 Uiso calc U . R 1 . .
H H20B 0.2609 0.1841 0.9619 0.075 Uiso calc U . R 1 . .
H H20C 0.2989 0.2949 0.8865 0.075 Uiso calc U . R 1 . .
C C21 0.0413(10) 0.2600(7) 0.8439(6) 0.055(2) Uani d . . . 1 . .
H H21A 0.0994 0.2795 0.7745 0.082 Uiso calc U . R 1 . .
H H21B -0.0516 0.3046 0.8523 0.082 Uiso calc U . R 1 . .
H H21C 0.0382 0.1799 0.8553 0.082 Uiso calc U . R 1 . .
N N1 0.9249(5) 0.3708(4) 0.3160(4) 0.0162(10) Uani d . . . 1 . .
N N2 0.7939(5) 0.4692(4) 0.2135(4) 0.0160(10) Uani d . . . 1 . .
N N3 0.6679(4) 0.2778(4) 0.2145(3) 0.0122(10) Uani d . . . 1 . .
N N4 0.7925(4) 0.1504(4) 0.3079(3) 0.0135(10) Uani d . . . 1 . .
N N5 0.9475(4) 0.2721(4) 0.1431(4) 0.0157(10) Uani d . . . 1 . .
N N6 0.6527(4) 0.3491(4) 0.3891(3) 0.0132(10) Uani d . . . 1 . .
N N7 0.1003(6) 0.2852(5) 0.9211(4) 0.0347(15) Uani d . . . 1 . .
H H7 0.0524 0.3249 0.9713 0.042 Uiso calc U . R 1 . .
P P1 0.76113(14) 0.44034(12) 0.34242(12) 0.0148(3) Uani d . . . 1 . .
P P2 0.95187(14) 0.38061(12) 0.18696(12) 0.0157(3) Uani d . . . 1 . .
P P3 0.82988(14) 0.19768(12) 0.18022(11) 0.0131(3) Uani d . . . 1 . .
P P4 0.64001(14) 0.23882(12) 0.34037(11) 0.0116(3) Uani d . . . 1 . .
Se Se1 0.69037(6) 0.57390(5) 0.42839(5) 0.02178(17) Uani d . . . 1 . .
Se Se2 1.11894(6) 0.45414(5) 0.09411(5) 0.02310(17) Uani d . . . 1 . .
Se Se3 0.87232(6) 0.08410(5) 0.07592(5) 0.02083(17) Uani d . . . 1 . .
Se Se4 0.46515(6) 0.18146(5) 0.43432(4) 0.01649(16) Uani d . . . 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.500(7) ?
C1 C4 . 1.516(9) ?
C1 C3 . 1.522(9) ?
C1 C2 . 1.532(8) ?
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 N3 . 1.503(6) ?
C5 C7 . 1.517(8) ?
C5 C6 . 1.522(7) ?
C5 C8 . 1.528(8) ?
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 N4 . 1.511(7) ?
C9 C12 . 1.514(9) ?
C9 C11 . 1.523(8) ?
C9 C10 . 1.543(8) ?
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 C14 . 1.373(12) ?
C13 C18 . 1.428(11) ?
C13 C19 . 1.537(12) ?
C14 C15 . 1.393(12) ?
C14 H14 . 0.95 ?
C15 C16 . 1.426(13) ?
C15 H15 . 0.95 ?
C16 C17 . 1.379(15) ?
C16 H16 . 0.95 ?
C17 C18 . 1.366(13) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 N7 . 1.465(9) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 N7 . 1.527(10) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
N1 P1 . 1.682(5) ?
N1 P2 . 1.717(5) ?
N2 P1 . 1.700(5) ?
N2 P2 . 1.723(5) ?
N3 P4 . 1.675(5) ?
N3 P3 . 1.716(4) ?
N4 P4 . 1.684(4) ?
N4 P3 . 1.707(5) ?
N5 P2 . 1.604(5) ?
N5 P3 . 1.613(5) ?
N6 P1 . 1.690(5) ?
N6 P4 . 1.698(5) ?
N7 H7 . 0.88 ?
P1 Se1 . 2.0849(16) ?
P1 P2 . 2.519(2) ?
P2 Se2 . 2.1024(16) ?
P3 Se3 . 2.0984(16) ?
P3 P4 . 2.506(2) ?
P4 Se4 . 2.0731(15) ?

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 . . 110.0(5) ?
N1 C1 C3 . . 108.5(5) ?
C4 C1 C3 . . 109.8(5) ?
N1 C1 C2 . . 107.6(5) ?
C4 C1 C2 . . 109.6(5) ?
C3 C1 C2 . . 111.3(5) ?
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 C5 C7 . . 109.0(4) ?
N3 C5 C6 . . 108.6(4) ?
C7 C5 C6 . . 110.4(5) ?
N3 C5 C8 . . 109.6(5) ?
C7 C5 C8 . . 109.5(5) ?
C6 C5 C8 . . 109.8(5) ?
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 ?
N4 C9 C12 . . 110.2(5) ?
N4 C9 C11 . . 108.9(5) ?
C12 C9 C11 . . 111.0(5) ?
N4 C9 C10 . . 107.2(5) ?
C12 C9 C10 . . 109.3(5) ?
C11 C9 C10 . . 110.2(5) ?
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 ?
C14 C13 C18 . . 120.9(8) ?
C14 C13 C19 . . 120.7(7) ?
C18 C13 C19 . . 118.3(9) ?
C13 C14 C15 . . 121.9(8) ?
C13 C14 H14 . . 119.1 ?
C15 C14 H14 . . 119.1 ?
C14 C15 C16 . . 116.2(10) ?
C14 C15 H15 . . 121.9 ?
C16 C15 H15 . . 121.9 ?
C17 C16 C15 . . 121.8(9) ?
C17 C16 H16 . . 119.1 ?
C15 C16 H16 . . 119.1 ?
C18 C17 C16 . . 121.4(9) ?
C18 C17 H17 . . 119.3 ?
C16 C17 H17 . . 119.3 ?
C17 C18 C13 . . 117.8(10) ?
C17 C18 H18 . . 121.1 ?
C13 C18 H18 . . 121.1 ?
C13 C19 H19A . . 109.5 ?
C13 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C13 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 ?
C1 N1 P1 . . 129.9(4) ?
C1 N1 P2 . . 131.1(4) ?
P1 N1 P2 . . 95.7(2) ?
P1 N2 P2 . . 94.8(2) ?
C5 N3 P4 . . 130.0(4) ?
C5 N3 P3 . . 131.1(4) ?
P4 N3 P3 . . 95.3(2) ?
C9 N4 P4 . . 128.8(4) ?
C9 N4 P3 . . 128.9(4) ?
P4 N4 P3 . . 95.3(2) ?
P2 N5 P3 . . 128.8(3) ?
P1 N6 P4 . . 130.9(3) ?
C20 N7 C21 . . 111.9(6) ?
C20 N7 H7 . . 124.0 ?
C21 N7 H7 . . 124.0 ?
N1 P1 N6 . . 110.6(2) ?
N1 P1 N2 . . 85.0(2) ?
N6 P1 N2 . . 109.4(2) ?
N1 P1 Se1 . . 121.77(18) ?
N6 P1 Se1 . . 109.28(17) ?
N2 P1 Se1 . . 118.63(17) ?
N1 P1 P2 . . 42.69(17) ?
N6 P1 P2 . . 111.76(17) ?
N2 P1 P2 . . 42.96(15) ?
Se1 P1 P2 . . 138.88(8) ?
N5 P2 N1 . . 117.8(2) ?
N5 P2 N2 . . 111.0(2) ?
N1 P2 N2 . . 83.3(2) ?
N5 P2 Se2 . . 110.91(18) ?
N1 P2 Se2 . . 115.14(17) ?
N2 P2 Se2 . . 116.26(18) ?
N5 P2 P1 . . 117.84(18) ?
N1 P2 P1 . . 41.64(15) ?
N2 P2 P1 . . 42.26(16) ?
Se2 P2 P1 . . 131.15(8) ?
N5 P3 N4 . . 111.9(2) ?
N5 P3 N3 . . 112.6(2) ?
N4 P3 N3 . . 83.5(2) ?
N5 P3 Se3 . . 109.26(18) ?
N4 P3 Se3 . . 119.65(17) ?
N3 P3 Se3 . . 118.01(17) ?
N5 P3 P4 . . 117.17(18) ?
N4 P3 P4 . . 42.01(15) ?
N3 P3 P4 . . 41.71(15) ?
Se3 P3 P4 . . 133.56(8) ?
N3 P4 N4 . . 85.5(2) ?
N3 P4 N6 . . 106.8(2) ?
N4 P4 N6 . . 110.9(2) ?
N3 P4 Se4 . . 122.90(17) ?
N4 P4 Se4 . . 121.35(18) ?
N6 P4 Se4 . . 107.53(17) ?
N3 P4 P3 . . 42.98(14) ?
N4 P4 P3 . . 42.72(16) ?
N6 P4 P3 . . 112.65(17) ?
Se4 P4 P3 . . 139.81(8) ?

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1407771'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H54 N6 P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         550.61

_chemical_melting_point          ?

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

_cell_length_a                   28.4547(19)
_cell_length_b                   16.8252(11)
_cell_length_c                   9.7507(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.991(3)
_cell_angle_gamma                90
_cell_volume                     4650.5(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    5152
_cell_measurement_theta_min      2.4722
_cell_measurement_theta_max      24.9875
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.220
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800

_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            18856
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

_reflns_number_total             4282
_reflns_number_gt                3095
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0895
_refine_ls_wR_factor_gt          0.2587
_refine_ls_wR_factor_ref         0.3082
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.164
_refine_ls_number_reflns         4282
_refine_ls_number_parameters     428
_refine_ls_number_restraints     523
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1760P)²+15.8629P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.604
_refine_diff_density_min         -1.574
_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'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2014)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

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 0.4281(3) 0.5 0.7205(7) 0.0447(17) Uani d TU P DS 1.0 . .
C C2 0.4233(5) 0.4144(6) 0.6717(13) 0.079(4) Uani d U P D 0.5 A -1
H H2A 0.4364 0.4092 0.5823 0.118 Uiso calc U P R 0.5 A -1
H H2B 0.3899 0.3993 0.6624 0.118 Uiso calc U P R 0.5 A -1
H H2C 0.4406 0.3795 0.7389 0.118 Uiso calc U P R 0.5 A -1
C C4 0.4362(4) 0.5524(7) 0.5996(10) 0.060(3) Uani d U P D 0.5 A -1
H H4A 0.4462 0.6053 0.6327 0.089 Uiso calc U P R 0.5 A -1
H H4B 0.4069 0.5569 0.5394 0.089 Uiso calc U P R 0.5 A -1
H H4C 0.4609 0.5291 0.548 0.089 Uiso calc U P R 0.5 A -1
C C3 0.3823(3) 0.5260(7) 0.7784(12) 0.067(4) Uani d U P D 0.5 A -1
H H3A 0.3786 0.4973 0.8643 0.101 Uiso calc U P R 0.5 A -1
H H3B 0.3555 0.514 0.7115 0.101 Uiso calc U P R 0.5 A -1
H H3C 0.3834 0.5832 0.7966 0.101 Uiso calc U P R 0.5 A -1
C C5 0.56856(19) 0.6457(3) 0.8654(5) 0.0526(14) Uani d U . D 1.0 . .
C C6 0.5482(4) 0.6796(5) 0.7306(8) 0.081(3) Uani d U P D 0.729(11) B 1
H H6A 0.5445 0.6371 0.6617 0.122 Uiso calc U P R 0.729(11) B 1
H H6B 0.5695 0.7204 0.6996 0.122 Uiso calc U P R 0.729(11) B 1
H H6C 0.5174 0.7034 0.7423 0.122 Uiso calc U P R 0.729(11) B 1
C C7 0.5723(4) 0.7111(6) 0.9722(10) 0.075(3) Uani d U P D 0.729(11) B 1
H H7A 0.5914 0.7547 0.9402 0.113 Uiso calc U P R 0.729(11) B 1
H H7B 0.5872 0.6902 1.0591 0.113 Uiso calc U P R 0.729(11) B 1
H H7C 0.5407 0.7309 0.9864 0.113 Uiso calc U P R 0.729(11) B 1
C C8 0.6148(3) 0.6067(7) 0.8539(16) 0.113(5) Uani d U P D 0.729(11) B 1
H H8A 0.6253 0.5811 0.9416 0.169 Uiso calc U P R 0.729(11) B 1
H H8B 0.6381 0.6467 0.8319 0.169 Uiso calc U P R 0.729(11) B 1
H H8C 0.6117 0.5666 0.7808 0.169 Uiso calc U P R 0.729(11) B 1
C C6A 0.5769(8) 0.6375(13) 0.7120(13) 0.057(5) Uani d U P D 0.271(11) B 2
H H6A1 0.5923 0.5865 0.6969 0.085 Uiso calc U P R 0.271(11) B 2
H H6A2 0.5972 0.681 0.6855 0.085 Uiso calc U P R 0.271(11) B 2
H H6A3 0.5466 0.6398 0.6561 0.085 Uiso calc U P R 0.271(11) B 2
C C7A 0.5515(8) 0.7320(9) 0.879(3) 0.074(6) Uani d U P D 0.271(11) B 2
H H7A1 0.5206 0.7383 0.8282 0.111 Uiso calc U P R 0.271(11) B 2
H H7A2 0.5742 0.7683 0.8419 0.111 Uiso calc U P R 0.271(11) B 2
H H7A3 0.5491 0.7443 0.9767 0.111 Uiso calc U P R 0.271(11) B 2
C C8A 0.6194(5) 0.6453(16) 0.940(2) 0.072(6) Uani d U P D 0.271(11) B 2
H H8A1 0.6183 0.6632 1.0351 0.107 Uiso calc U P R 0.271(11) B 2
H H8A2 0.6396 0.6812 0.8917 0.107 Uiso calc U P R 0.271(11) B 2
H H8A3 0.6323 0.5913 0.9392 0.107 Uiso calc U P R 0.271(11) B 2
C C9 0.22273(15) 0.3566(3) 0.7920(5) 0.0424(12) Uani d U . D 1.0 . .
C C10 0.2163(4) 0.2717(4) 0.7366(9) 0.052(3) Uani d U P D 0.604(11) C 1
H H10A 0.1826 0.2592 0.723 0.078 Uiso calc U P R 0.604(11) C 1
H H10B 0.2319 0.2343 0.8028 0.078 Uiso calc U P R 0.604(11) C 1
H H10C 0.2303 0.2673 0.6485 0.078 Uiso calc U P R 0.604(11) C 1
C C11 0.1986(4) 0.3559(7) 0.9272(8) 0.070(3) Uani d U P D 0.604(11) C 1
H H11A 0.2023 0.408 0.9717 0.105 Uiso calc U P R 0.604(11) C 1
H H11B 0.2132 0.315 0.9887 0.105 Uiso calc U P R 0.604(11) C 1
H H11C 0.165 0.344 0.9074 0.105 Uiso calc U P R 0.604(11) C 1
C C12 0.2748(2) 0.3700(7) 0.8316(14) 0.078(4) Uani d U P D 0.604(11) C 1
H H12A 0.2918 0.3702 0.7485 0.117 Uiso calc U P R 0.604(11) C 1
H H12B 0.287 0.3273 0.8931 0.117 Uiso calc U P R 0.604(11) C 1
H H12C 0.2792 0.4212 0.8789 0.117 Uiso calc U P R 0.604(11) C 1
C C10A 0.1884(4) 0.2889(7) 0.7932(17) 0.063(4) Uani d U P D 0.396(11) C 2
H H10D 0.1591 0.3077 0.8278 0.095 Uiso calc U P R 0.396(11) C 2
H H10E 0.202 0.2466 0.853 0.095 Uiso calc U P R 0.396(11) C 2
H H10F 0.1818 0.2684 0.6994 0.095 Uiso calc U P R 0.396(11) C 2
C C11A 0.2298(6) 0.3975(8) 0.9311(9) 0.063(4) Uani d U P D 0.396(11) C 2
H H11D 0.2543 0.4384 0.9283 0.095 Uiso calc U P R 0.396(11) C 2
H H11E 0.2397 0.3583 1.0021 0.095 Uiso calc U P R 0.396(11) C 2
H H11F 0.2002 0.4223 0.9526 0.095 Uiso calc U P R 0.396(11) C 2
C C12A 0.2702(3) 0.3282(8) 0.7512(15) 0.053(4) Uani d U P D 0.396(11) C 2
H H12D 0.2657 0.2988 0.6642 0.08 Uiso calc U P R 0.396(11) C 2
H H12E 0.2848 0.2932 0.8232 0.08 Uiso calc U P R 0.396(11) C 2
H H12F 0.2907 0.374 0.7398 0.08 Uiso calc U P R 0.396(11) C 2
C C13 0.2614(3) 0.5117(8) 0.3911(8) 0.046(3) Uani d U P D 0.5 D -1
C C14 0.2396(5) 0.5154(13) 0.2455(10) 0.086(6) Uani d U P D 0.5 D -1
H H14A 0.2178 0.4708 0.2284 0.128 Uiso calc U P R 0.5 D -1
H H14B 0.2645 0.5123 0.1821 0.128 Uiso calc U P R 0.5 D -1
H H14C 0.2224 0.5656 0.2309 0.128 Uiso calc U P R 0.5 D -1
C C15 0.3007(4) 0.4519(7) 0.4086(15) 0.067(3) Uani d U P D 0.5 D -1
H H15A 0.3113 0.4465 0.5065 0.1 Uiso calc U P R 0.5 D -1
H H15B 0.3271 0.4697 0.3582 0.1 Uiso calc U P R 0.5 D -1
H H15C 0.2894 0.4003 0.3724 0.1 Uiso calc U P R 0.5 D -1
C C16 0.2822(6) 0.5940(8) 0.4254(16) 0.091(5) Uani d U P D 0.5 D -1
H H16A 0.2567 0.6307 0.4439 0.136 Uiso calc U P R 0.5 D -1
H H16B 0.2983 0.6137 0.3473 0.136 Uiso calc U P R 0.5 D -1
H H16C 0.3048 0.5903 0.5069 0.136 Uiso calc U P R 0.5 D -1
C C17 0.1166(2) 0.3564(3) 0.3730(6) 0.0506(13) Uani d U . D 1.0 . .
C C18 0.1417(6) 0.3603(11) 0.2340(13) 0.074(4) Uani d U P D 0.468(12) E 1
H H18A 0.1382 0.4138 0.1949 0.111 Uiso calc U P R 0.468(12) E 1
H H18B 0.127 0.3216 0.1684 0.111 Uiso calc U P R 0.468(12) E 1
H H18C 0.1752 0.3478 0.2529 0.111 Uiso calc U P R 0.468(12) E 1
C C19 0.0656(5) 0.3716(11) 0.329(2) 0.095(6) Uani d U P D 0.468(12) E 1
H H19A 0.0479 0.3765 0.4101 0.143 Uiso calc U P R 0.468(12) E 1
H H19B 0.0529 0.3273 0.2716 0.143 Uiso calc U P R 0.468(12) E 1
H H19C 0.0627 0.421 0.2754 0.143 Uiso calc U P R 0.468(12) E 1
C C20 0.1255(6) 0.2710(6) 0.4211(15) 0.054(3) Uani d U P D 0.468(12) E 1
H H20A 0.1592 0.259 0.4224 0.081 Uiso calc U P R 0.468(12) E 1
H H20B 0.1076 0.2345 0.3579 0.081 Uiso calc U P R 0.468(12) E 1
H H20C 0.1153 0.2645 0.5139 0.081 Uiso calc U P R 0.468(12) E 1
C C18A 0.1071(6) 0.3957(7) 0.2377(11) 0.068(4) Uani d U P D 0.532(12) E 2
H H18D 0.0833 0.4372 0.2443 0.102 Uiso calc U P R 0.532(12) E 2
H H18E 0.0955 0.3563 0.1688 0.102 Uiso calc U P R 0.532(12) E 2
H H18F 0.1363 0.4196 0.2103 0.102 Uiso calc U P R 0.532(12) E 2
C C19A 0.0683(4) 0.3263(7) 0.4201(13) 0.059(3) Uani d U P D 0.532(12) E 2
H H19D 0.0469 0.3716 0.4267 0.089 Uiso calc U P R 0.532(12) E 2
H H19E 0.0736 0.3005 0.5102 0.089 Uiso calc U P R 0.532(12) E 2
H H19F 0.0541 0.2882 0.3526 0.089 Uiso calc U P R 0.532(12) E 2
C C20A 0.1496(6) 0.2881(8) 0.3778(19) 0.083(4) Uani d U P D 0.532(12) E 2
H H20D 0.1378 0.2481 0.3104 0.125 Uiso calc U P R 0.532(12) E 2
H H20E 0.152 0.2647 0.4702 0.125 Uiso calc U P R 0.532(12) E 2
H H20F 0.1808 0.3063 0.356 0.125 Uiso calc U P R 0.532(12) E 2
C C21 0.0776(3) 0.4945(11) 0.7748(8) 0.045(2) Uani d U P D 0.5 D -1
C C22 0.0645(5) 0.4066(8) 0.7703(19) 0.082(4) Uani d U P D 0.5 D -1
H H22A 0.0434 0.3958 0.6874 0.124 Uiso calc U P R 0.5 D -1
H H22B 0.0485 0.393 0.8521 0.124 Uiso calc U P R 0.5 D -1
H H22C 0.0932 0.3745 0.7685 0.124 Uiso calc U P R 0.5 D -1
C C23 0.0985(5) 0.5191(9) 0.9188(11) 0.077(5) Uani d U P D 0.5 D -1
H H23A 0.1282 0.4907 0.9416 0.115 Uiso calc U P R 0.5 D -1
H H23B 0.0762 0.506 0.9864 0.115 Uiso calc U P R 0.5 D -1
H H23C 0.1044 0.5765 0.9204 0.115 Uiso calc U P R 0.5 D -1
C C24 0.0346(4) 0.5416(7) 0.7382(14) 0.061(3) Uani d U P . 0.5 D -1
H H24A 0.0428 0.598 0.7336 0.092 Uiso calc U P R 0.5 D -1
H H24B 0.0123 0.5339 0.8083 0.092 Uiso calc U P R 0.5 D -1
H H24C 0.02 0.5242 0.6485 0.092 Uiso calc U P R 0.5 D -1
N N1 0.4660(2) 0.5 0.8302(6) 0.0515(17) Uani d TU P DS 1.0 A .
N N2 0.53631(14) 0.5826(2) 0.9143(4) 0.0340(9) Uani d U . . 1.0 . .
N N3 0.20169(14) 0.4166(2) 0.6928(4) 0.0398(10) Uani d U . D 1.0 . .
N N4 0.22428(19) 0.5 0.4851(6) 0.0371(13) Uani d TU P DS 1.0 . .
N N5 0.13767(15) 0.4167(2) 0.4717(4) 0.0403(10) Uani d U . D 1.0 . .
N N6 0.11456(19) 0.5 0.6798(6) 0.0382(13) Uani d TU P DS 1.0 . .
P P1 0.52442(6) 0.5 0.81150(17) 0.0342(5) Uani d TU P S 1.0 . .
P P2 0.52487(9) 0.60304(13) 1.0846(2) 0.0330(6) Uani d U P . 0.5 . .
P P4 0.20055(8) 0.40299(12) 0.5086(2) 0.0224(5) Uani d U P . 0.5 D .
P P6 0.13856(7) 0.59744(11) 0.6583(2) 0.0201(5) Uani d U P . 0.5 D .
P P3 0.23709(8) 0.5 0.6654(2) 0.0424(7) Uani d TU P S 0.845(5) D 1
P P5 0.10244(8) 0.5 0.4985(2) 0.0443(7) Uani d TU P S 0.845(5) D 1
P P3A 0.1747(4) 0.5 0.7865(17) 0.067(4) Uani d TU P DS 0.155(5) D 2
P P5A 0.1641(4) 0.5 0.3738(16) 0.067(4) Uani d TU P DS 0.155(5) D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.452(9) ?
C1 C4 . 1.506(9) ?
C1 C2 . 1.519(10) ?
C1 C3 . 1.527(10) ?
C5 C8 . 1.484(10) ?
C5 C6 . 1.502(9) ?
C5 N2 . 1.507(6) ?
C5 C7 . 1.512(9) ?
C5 C7A . 1.540(13) ?
C5 C6A . 1.541(12) ?
C5 C8A . 1.561(13) ?
C9 N3 . 1.488(6) ?
C9 C10A . 1.500(7) ?
C9 C12 . 1.515(7) ?
C9 C12A . 1.518(7) ?
C9 C11A . 1.519(7) ?
C9 C10 . 1.533(6) ?
C9 C11 . 1.538(7) ?
C13 N4 . 1.471(9) ?
C13 C14 . 1.501(11) ?
C13 C15 . 1.504(11) ?
C13 C16 . 1.530(13) ?
C17 C18A . 1.480(11) ?
C17 C20A . 1.481(12) ?
C17 N5 . 1.489(6) ?
C17 C19 . 1.500(13) ?
C17 C20 . 1.526(11) ?
C17 C19A . 1.572(11) ?
C17 C18 . 1.586(13) ?
C21 N6 . 1.463(9) ?
C21 C24 . 1.477(16) ?
C21 C22 . 1.526(15) ?
C21 C23 . 1.533(11) ?
N1 P1 . 1.689(6) ?
N1 P2 2_657 1.930(3) ?
N1 P2 5_667 1.930(3) ?
N2 P1 . 1.730(4) ?
N2 P2 . 1.754(4) ?
N2 P2 2_657 1.775(5) ?
N3 P3 . 1.761(4) ?
N3 P4 . 1.808(4) ?
N3 P6 6_565 1.814(5) ?
N3 P3A . 1.874(10) ?
N4 P3 . 1.764(6) ?
N4 P4 . 1.789(3) ?
N4 P4 6_565 1.789(3) ?
N4 P5A . 1.947(13) ?
N5 P5 . 1.755(4) ?
N5 P4 . 1.809(5) ?
N5 P6 6_565 1.832(5) ?
N5 P5A . 1.888(10) ?
N6 P5 . 1.772(6) ?
N6 P6 6_565 1.795(3) ?
N6 P6 . 1.795(3) ?
N6 P3A . 1.925(13) ?
P1 N2 6_565 1.730(4) ?
P1 P2 5_667 2.499(2) ?
P1 P2 2_657 2.499(2) ?
P2 N2 2_657 1.775(5) ?
P2 N1 5_667 1.930(3) ?
P2 P2 2_657 2.078(5) ?
P2 P1 5_667 2.499(2) ?
P4 P5A . 2.288(10) ?
P4 P6 6_565 2.385(3) ?
P4 P3 . 2.409(3) ?
P6 N3 6_565 1.814(5) ?
P6 N5 6_565 1.832(5) ?
P6 P3A . 2.255(10) ?
P6 P4 6_565 2.385(3) ?
P6 P5 . 2.427(3) ?
P3 N3 6_565 1.761(4) ?
P3 P4 6_565 2.409(3) ?
P5 N5 6_565 1.755(4) ?
P5 P6 6_565 2.427(3) ?
P3A N3 6_565 1.874(10) ?
P3A P6 6_565 2.255(10) ?
P5A N5 6_565 1.888(10) ?
P5A P4 6_565 2.288(10) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C4 . . 115.0(6) ?
N1 C1 C2 . . 105.7(6) ?
C4 C1 C2 . . 109.0(8) ?
N1 C1 C3 . . 109.3(6) ?
C4 C1 C3 . . 108.4(6) ?
C2 C1 C3 . . 109.4(7) ?
C8 C5 C6 . . 112.3(7) ?
C8 C5 N2 . . 106.3(6) ?
C6 C5 N2 . . 110.2(5) ?
C8 C5 C7 . . 111.3(7) ?
C6 C5 C7 . . 109.0(6) ?
N2 C5 C7 . . 107.6(5) ?
N2 C5 C7A . . 115.6(9) ?
N2 C5 C6A . . 113.2(8) ?
C7A C5 C6A . . 104.3(9) ?
N2 C5 C8A . . 114.5(9) ?
C7A C5 C8A . . 104.4(10) ?
C6A C5 C8A . . 103.6(9) ?
N3 C9 C10A . . 107.2(6) ?
N3 C9 C12 . . 113.2(6) ?
N3 C9 C12A . . 111.1(6) ?
C10A C9 C12A . . 110.9(7) ?
N3 C9 C11A . . 106.7(6) ?
C10A C9 C11A . . 111.9(7) ?
C12A C9 C11A . . 108.9(7) ?
N3 C9 C10 . . 112.0(4) ?
C12 C9 C10 . . 108.2(6) ?
N3 C9 C11 . . 112.3(5) ?
C12 C9 C11 . . 106.4(6) ?
C10 C9 C11 . . 104.2(6) ?
N4 C13 C14 . . 109.5(8) ?
N4 C13 C15 . . 114.0(9) ?
C14 C13 C15 . . 112.2(8) ?
N4 C13 C16 . . 105.6(9) ?
C14 C13 C16 . . 106.8(10) ?
C15 C13 C16 . . 108.2(9) ?
C18A C17 C20A . . 116.2(10) ?
C18A C17 N5 . . 107.7(6) ?
C20A C17 N5 . . 106.9(7) ?
N5 C17 C19 . . 113.2(9) ?
N5 C17 C20 . . 113.4(6) ?
C19 C17 C20 . . 112.3(9) ?
C18A C17 C19A . . 107.9(8) ?
C20A C17 C19A . . 108.0(9) ?
N5 C17 C19A . . 110.1(6) ?
N5 C17 C18 . . 109.8(7) ?
C19 C17 C18 . . 104.0(10) ?
C20 C17 C18 . . 103.1(9) ?
N6 C21 C24 . . 116.1(10) ?
N6 C21 C22 . . 103.3(11) ?
C24 C21 C22 . . 108.5(10) ?
N6 C21 C23 . . 108.7(7) ?
C24 C21 C23 . . 108.9(12) ?
C22 C21 C23 . . 111.3(12) ?
C1 N1 P1 . . 126.6(4) ?
C1 N1 P2 . 2_657 112.4(2) ?
P1 N1 P2 . 2_657 87.1(2) ?
C1 N1 P2 . 5_667 112.4(2) ?
P1 N1 P2 . 5_667 87.1(2) ?
P2 N1 P2 2_657 5_667 127.8(3) ?
C5 N2 P1 . . 118.5(3) ?
C5 N2 P2 . . 109.3(3) ?
P1 N2 P2 . . 131.5(2) ?
C5 N2 P2 . 2_657 119.3(3) ?
P1 N2 P2 . 2_657 90.9(2) ?
P2 N2 P2 . 2_657 72.1(2) ?
C9 N3 P3 . . 115.9(3) ?
C9 N3 P4 . . 122.1(3) ?
P3 N3 P4 . . 84.9(2) ?
C9 N3 P6 . 6_565 111.6(3) ?
P3 N3 P6 . 6_565 130.3(2) ?
P4 N3 P6 . 6_565 82.36(19) ?
C9 N3 P3A . . 110.5(5) ?
P4 N3 P3A . . 127.4(5) ?
P6 N3 P3A 6_565 . 75.4(4) ?
C13 N4 P3 . . 121.5(5) ?
C13 N4 P4 . . 120.2(6) ?
P3 N4 P4 . . 85.4(2) ?
C13 N4 P4 . 6_565 104.9(5) ?
P3 N4 P4 . 6_565 85.4(2) ?
P4 N4 P4 . 6_565 131.7(3) ?
P4 N4 P5A . . 75.4(2) ?
P4 N4 P5A 6_565 . 75.4(2) ?
C17 N5 P5 . . 116.0(3) ?
C17 N5 P4 . . 112.1(3) ?
P5 N5 P4 . . 129.8(2) ?
C17 N5 P6 . 6_565 121.5(3) ?
P5 N5 P6 . 6_565 85.1(2) ?
P4 N5 P6 . 6_565 81.82(19) ?
C17 N5 P5A . . 109.5(5) ?
P4 N5 P5A . . 76.4(4) ?
P6 N5 P5A 6_565 . 128.8(5) ?
C21 N6 P5 . . 122.9(5) ?
C21 N6 P6 . 6_565 108.6(7) ?
P5 N6 P6 . 6_565 85.8(2) ?
C21 N6 P6 . . 115.7(7) ?
P5 N6 P6 . . 85.8(2) ?
P6 N6 P6 6_565 . 131.9(3) ?
P6 N6 P3A 6_565 . 74.6(2) ?
P6 N6 P3A . . 74.6(2) ?
N1 P1 N2 . 6_565 94.72(18) ?
N1 P1 N2 . . 94.72(18) ?
N2 P1 N2 6_565 . 107.0(3) ?
N1 P1 P2 . 5_667 50.48(11) ?
N2 P1 P2 6_565 5_667 45.25(14) ?
N2 P1 P2 . 5_667 114.28(14) ?
N1 P1 P2 . 2_657 50.48(11) ?
N2 P1 P2 6_565 2_657 114.28(14) ?
N2 P1 P2 . 2_657 45.25(14) ?
P2 P1 P2 5_667 2_657 87.85(12) ?
N2 P2 N2 . 2_657 103.4(2) ?
N2 P2 N1 . 5_667 101.7(2) ?
N2 P2 N1 2_657 5_667 85.4(2) ?
N2 P2 P2 . 2_657 54.39(17) ?
N2 P2 P2 2_657 2_657 53.46(17) ?
N1 P2 P2 5_667 2_657 113.50(19) ?
N2 P2 P1 . 5_667 113.89(16) ?
N2 P2 P1 2_657 5_667 43.80(14) ?
N1 P2 P1 5_667 5_667 42.44(18) ?
P2 P2 P1 2_657 5_667 87.39(12) ?
N4 P4 N3 . . 92.1(2) ?
N4 P4 N5 . . 103.6(2) ?
N3 P4 N5 . . 96.5(2) ?
N4 P4 P5A . . 55.4(3) ?
N3 P4 P5A . . 116.6(4) ?
N5 P4 P5A . . 53.3(3) ?
N4 P4 P6 . 6_565 112.89(18) ?
N3 P4 P6 . 6_565 48.93(15) ?
N5 P4 P6 . 6_565 49.51(15) ?
P5A P4 P6 . 6_565 91.8(4) ?
N4 P4 P3 . . 46.88(19) ?
N3 P4 P3 . . 46.71(15) ?
N5 P4 P3 . . 113.85(16) ?
P6 P4 P3 6_565 . 85.14(9) ?
N6 P6 N3 . 6_565 103.9(2) ?
N6 P6 N5 . 6_565 91.4(2) ?
N3 P6 N5 6_565 6_565 95.5(2) ?
N6 P6 P3A . . 55.3(3) ?
N3 P6 P3A 6_565 . 53.5(3) ?
N5 P6 P3A 6_565 . 115.0(4) ?
N6 P6 P4 . 6_565 112.22(19) ?
N3 P6 P4 6_565 6_565 48.71(14) ?
N5 P6 P4 6_565 6_565 48.66(15) ?
P3A P6 P4 . 6_565 90.6(4) ?
N6 P6 P5 . . 46.7(2) ?
N3 P6 P5 6_565 . 112.84(16) ?
N5 P6 P5 6_565 . 46.09(14) ?
P4 P6 P5 6_565 . 84.25(9) ?
N3 P3 N3 6_565 . 105.6(3) ?
N3 P3 N4 6_565 . 94.58(19) ?
N3 P3 N4 . . 94.58(19) ?
N3 P3 P4 6_565 . 114.51(17) ?
N3 P3 P4 . . 48.36(14) ?
N4 P3 P4 . . 47.74(9) ?
N3 P3 P4 6_565 6_565 48.36(14) ?
N3 P3 P4 . 6_565 114.51(17) ?
N4 P3 P4 . 6_565 47.74(9) ?
P4 P3 P4 . 6_565 85.29(12) ?
N5 P5 N5 . 6_565 105.9(3) ?
N5 P5 N6 . . 94.83(19) ?
N5 P5 N6 6_565 . 94.83(19) ?
N5 P5 P6 . 6_565 48.77(15) ?
N5 P5 P6 6_565 6_565 114.76(17) ?
N6 P5 P6 . 6_565 47.53(9) ?
N5 P5 P6 . . 114.77(17) ?
N5 P5 P6 6_565 . 48.77(15) ?
N6 P5 P6 . . 47.53(9) ?
P6 P5 P6 6_565 . 84.97(12) ?
N3 P3A N3 . 6_565 96.9(7) ?
N3 P3A N6 . . 96.8(6) ?
N3 P3A N6 6_565 . 96.8(6) ?
N3 P3A P6 . 6_565 51.1(3) ?
N3 P3A P6 6_565 6_565 117.4(8) ?
N6 P3A P6 . 6_565 50.1(3) ?
N3 P3A P6 . . 117.4(8) ?
N3 P3A P6 6_565 . 51.1(3) ?
N6 P3A P6 . . 50.1(3) ?
P6 P3A P6 6_565 . 93.3(5) ?
N5 P5A N5 6_565 . 95.8(7) ?
N5 P5A N4 6_565 . 95.0(6) ?
N5 P5A N4 . . 95.0(6) ?
N5 P5A P4 6_565 6_565 50.2(3) ?
N5 P5A P4 . 6_565 114.8(7) ?
N4 P5A P4 . 6_565 49.2(3) ?
N5 P5A P4 6_565 . 114.8(7) ?
N5 P5A P4 . . 50.2(3) ?
N4 P5A P4 . . 49.2(3) ?
P4 P5A P4 6_565 . 91.0(5) ?


# start Validation Reply Form
_vrf_DIFMN02_I                   
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
;
_vrf_PLAT098_I                   
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -1.57 eA-3  
RESPONSE: This is not unususal for the structure having \
significant disorder of the numerous tBu groups
is observed
;
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1407772'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H42 N6 P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         466.45

_chemical_melting_point          ?

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

_cell_length_a                   8.9073(11)
_cell_length_b                   15.7025(18)
_cell_length_c                   9.9032(11)
_cell_angle_alpha                90
_cell_angle_beta                 113.061(4)
_cell_angle_gamma                90
_cell_volume                     1274.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1371
_cell_measurement_theta_min      2.5844
_cell_measurement_theta_max      21.9248
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504

_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            19035
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_full        29.55
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;
;

_reflns_number_total             3562
_reflns_number_gt                1903
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1835
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.006
_refine_ls_number_reflns         3562
_refine_ls_number_parameters     163
_refine_ls_number_restraints     108
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²+1.0531P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.638
_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'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

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 0.3013(4) -0.0971(2) 0.5569(4) 0.0360(8) Uani d . . . 1.0 . .
H H1 0.2305 -0.1365 0.5856 0.043 Uiso calc U . R 1.0 . .
C C2 0.4642(4) -0.0887(2) 0.6860(4) 0.0440(9) Uani d . . . 1.0 . .
H H2A 0.5372 -0.0527 0.6579 0.066 Uiso calc U . R 1.0 . .
H H2B 0.5131 -0.1452 0.7143 0.066 Uiso calc U . R 1.0 . .
H H2C 0.4475 -0.0627 0.769 0.066 Uiso calc U . R 1.0 . .
C C3 0.3241(5) -0.1348(2) 0.4242(4) 0.0443(9) Uani d . . . 1.0 . .
H H3A 0.2184 -0.1377 0.341 0.066 Uiso calc U . R 1.0 . .
H H3B 0.3701 -0.1922 0.448 0.066 Uiso calc U . R 1.0 . .
H H3C 0.3987 -0.0988 0.3983 0.066 Uiso calc U . R 1.0 . .
C C4 0.0685(5) 0.1993(2) 0.4258(5) 0.0478(10) Uani d . . . 1.0 . .
H H4 -0.0298 0.2076 0.3328 0.057 Uiso calc U . R 1.0 . .
C C5 0.2161(7) 0.2293(3) 0.4001(7) 0.0846(18) Uani d . . . 1.0 . .
H H5A 0.314 0.222 0.4901 0.127 Uiso calc U . R 1.0 . .
H H5B 0.2031 0.2896 0.3724 0.127 Uiso calc U . R 1.0 . .
H H5C 0.227 0.1958 0.3209 0.127 Uiso calc U . R 1.0 . .
C C6 0.0450(5) 0.2518(2) 0.5456(5) 0.0541(11) Uani d . . . 1.0 . .
H H6A -0.0502 0.2305 0.5617 0.081 Uiso calc U . R 1.0 . .
H H6B 0.0276 0.3116 0.5154 0.081 Uiso calc U . R 1.0 . .
H H6C 0.1423 0.2469 0.6368 0.081 Uiso calc U . R 1.0 . .
C C7 -0.1116(11) -0.0380(4) 0.1241(6) 0.0311(16) Uani d U P D 0.578(13) A 1
H H7 -0.0159 -0.0151 0.1069 0.037 Uiso calc U P R 0.578(13) A 1
C C8 -0.2627(11) 0.0143(7) 0.0346(13) 0.044(3) Uani d U P D 0.578(13) A 1
H H8A -0.3578 -0.0087 0.0489 0.066 Uiso calc U P R 0.578(13) A 1
H H8B -0.2815 0.0113 -0.0696 0.066 Uiso calc U P R 0.578(13) A 1
H H8C -0.2457 0.0737 0.0673 0.066 Uiso calc U P R 0.578(13) A 1
C C9 -0.1341(14) -0.1310(5) 0.0798(14) 0.041(2) Uani d U P D 0.578(13) A 1
H H9A -0.0332 -0.1622 0.1346 0.062 Uiso calc U P R 0.578(13) A 1
H H9B -0.1601 -0.1359 -0.0256 0.062 Uiso calc U P R 0.578(13) A 1
H H9C -0.2235 -0.155 0.1019 0.062 Uiso calc U P R 0.578(13) A 1
C C7A -0.1869(15) -0.0471(6) 0.1219(9) 0.032(2) Uani d U P D 0.422(13) A 2
H H7A -0.2924 -0.073 0.1146 0.038 Uiso calc U P R 0.422(13) A 2
C C8A -0.2219(17) 0.0356(7) 0.0345(16) 0.031(3) Uani d U P D 0.422(13) A 2
H H8A1 -0.1188 0.0617 0.0427 0.047 Uiso calc U P R 0.422(13) A 2
H H8A2 -0.2807 0.0747 0.0735 0.047 Uiso calc U P R 0.422(13) A 2
H H8A3 -0.2887 0.0235 -0.0688 0.047 Uiso calc U P R 0.422(13) A 2
C C9A -0.0956(19) -0.1107(8) 0.0681(19) 0.038(3) Uani d U P D 0.422(13) A 2
H H9A1 -0.1548 -0.1198 -0.0375 0.057 Uiso calc U P R 0.422(13) A 2
H H9A2 -0.0866 -0.1648 0.12 0.057 Uiso calc U P R 0.422(13) A 2
H H9A3 0.0138 -0.0888 0.087 0.057 Uiso calc U P R 0.422(13) A 2
N N1 0.2197(4) -0.01432(17) 0.5192(3) 0.0363(7) Uani d . . . 1.0 . .
N N2 0.0781(4) 0.10727(16) 0.4660(3) 0.0329(7) Uani d . . . 1.0 . .
N N3 -0.0806(4) -0.02724(17) 0.2859(3) 0.0384(7) Uani d . . D 1.0 . .
P P1 0.09996(13) 0.02850(6) 0.35380(11) 0.0391(3) Uani d . . . 1.0 . .
P P2 0.20503(12) 0.06473(6) 0.63157(11) 0.0408(3) 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
C1 N1 . 1.464(4) ?
C1 C2 . 1.518(5) ?
C1 C3 . 1.527(5) ?
C4 N2 . 1.493(4) ?
C4 C5 . 1.510(5) ?
C4 C6 . 1.524(5) ?
C7 C9 . 1.515(9) ?
C7 N3 . 1.524(6) ?
C7 C8 . 1.528(9) ?
C7A C9A . 1.510(12) ?
C7A C8A . 1.524(11) ?
C7A N3 . 1.558(9) ?
N1 P1 . 1.704(3) ?
N1 P2 . 1.706(3) ?
N2 P2 . 1.721(3) ?
N2 P1 . 1.724(3) ?
N3 P2 3_556 1.719(3) ?
N3 P1 . 1.719(3) ?
P1 P2 . 2.5980(14) ?
P2 N3 3_556 1.719(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 110.7(3) ?
N1 C1 C3 . . 110.2(3) ?
C2 C1 C3 . . 110.7(3) ?
N2 C4 C5 . . 112.6(3) ?
N2 C4 C6 . . 109.1(3) ?
C5 C4 C6 . . 110.9(3) ?
C9 C7 N3 . . 111.1(7) ?
C9 C7 C8 . . 111.3(9) ?
N3 C7 C8 . . 107.8(7) ?
C9A C7A C8A . . 112.5(11) ?
C9A C7A N3 . . 108.0(10) ?
C8A C7A N3 . . 109.0(9) ?
C1 N1 P1 . . 131.0(2) ?
C1 N1 P2 . . 129.5(2) ?
P1 N1 P2 . . 99.26(15) ?
C4 N2 P2 . . 125.3(3) ?
C4 N2 P1 . . 122.2(2) ?
P2 N2 P1 . . 97.91(14) ?
C7 N3 P2 . 3_556 125.2(4) ?
C7A N3 P2 . 3_556 100.7(5) ?
C7 N3 P1 . . 103.0(4) ?
C7A N3 P1 . . 127.1(5) ?
P2 N3 P1 3_556 . 131.81(16) ?
N1 P1 N3 . . 108.22(14) ?
N1 P1 N2 . . 81.37(14) ?
N3 P1 N2 . . 107.04(14) ?
N1 P1 P2 . . 40.40(10) ?
N3 P1 P2 . . 114.81(10) ?
N2 P1 P2 . . 41.00(10) ?
N1 P2 N3 . 3_556 106.84(14) ?
N1 P2 N2 . . 81.41(14) ?
N3 P2 N2 3_556 . 106.31(14) ?
N1 P2 P1 . . 40.35(10) ?
N3 P2 P1 3_556 . 113.38(11) ?
N2 P2 P1 . . 41.09(9) ?

####################################################################### 
# 
# 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_p211c
_database_code_depnum_ccdc_archive 'CCDC 1407773'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H36 N6 P4 Se4'
_chemical_formula_weight         740.22

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'

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

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

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

_cell_length_a                   13.8909(11)
_cell_length_b                   15.9194(13)
_cell_length_c                   13.2049(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.007(3)
_cell_angle_gamma                90
_cell_volume                     2920.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2408
_cell_measurement_theta_min      2.4830
_cell_measurement_theta_max      18.8408
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.259
_shelx_estimated_absorpt_T_min   0.571
_shelx_estimated_absorpt_T_max   0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.74
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37170
_diffrn_reflns_av_unetI/netI     0.1281
_diffrn_reflns_av_R_equivalents  0.1620
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.466
_diffrn_reflns_theta_max         25.709
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5560
_reflns_number_gt                2855
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1088P)²+32.6585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5560
_refine_ls_number_parameters     301
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2539
_refine_ls_wR_factor_gt          0.2078
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0476(11) -0.0413(11) 0.2016(11) 0.029(3) Uani 0.83 1 d . U P A 1
H1A H 0.0006 -0.0194 0.1544 0.043 Uiso 0.83 1 calc R U P A 1
H1B H -0.1097 -0.0464 0.1669 0.043 Uiso 0.83 1 calc R U P A 1
H1C H -0.0274 -0.0966 0.2262 0.043 Uiso 0.83 1 calc R U P A 1
C2 C -0.0574(12) 0.0169(10) 0.2882(12) 0.029(3) Uani 0.83 1 d . U P A 1
H2 H -0.1211 0.0067 0.3213 0.035 Uiso 0.83 1 calc R U P A 1
C3 C -0.0548(14) 0.1094(11) 0.2486(13) 0.043(4) Uani 0.83 1 d . U P A 1
H3A H 0.0102 0.1228 0.2248 0.065 Uiso 0.83 1 calc R U P A 1
H3B H -0.0726 0.1478 0.3035 0.065 Uiso 0.83 1 calc R U P A 1
H3C H -0.1005 0.1157 0.1925 0.065 Uiso 0.83 1 calc R U P A 1
C4 C 0.2453(14) -0.1269(11) 0.5562(15) 0.050(5) Uani 0.83 1 d . U P B 1
H4A H 0.3126 -0.1375 0.5744 0.075 Uiso 0.83 1 calc R U P B 1
H4B H 0.2218 -0.1726 0.5130 0.075 Uiso 0.83 1 calc R U P B 1
H4C H 0.2062 -0.1240 0.6179 0.075 Uiso 0.83 1 calc R U P B 1
C5 C 0.2884(12) 0.0214(11) 0.5602(12) 0.036(4) Uani 0.83 1 d . U P B 1
H5A H 0.2756 0.0769 0.5312 0.054 Uiso 0.83 1 calc R U P B 1
H5B H 0.3578 0.0106 0.5594 0.054 Uiso 0.83 1 calc R U P B 1
H5C H 0.2648 0.0196 0.6301 0.054 Uiso 0.83 1 calc R U P B 1
C6 C 0.2381(13) -0.0440(11) 0.4991(14) 0.039(4) Uani 0.83 1 d . U P B 1
H6 H 0.2697 -0.0494 0.4314 0.047 Uiso 0.83 1 calc R U P B 1
C7 C 0.0589(13) 0.2177(9) 0.5300(12) 0.036(4) Uani 0.83 1 d . U P C 1
H7 H 0.1136 0.2164 0.4807 0.043 Uiso 0.83 1 calc R U P C 1
C8 C 0.5476(11) 0.9587(10) 0.7000(10) 0.027(3) Uani 0.83 1 d . U P D 1
H8A H 0.5302 0.9030 0.7258 0.041 Uiso 0.83 1 calc R U P D 1
H8B H 0.6088 0.9552 0.6634 0.041 Uiso 0.83 1 calc R U P D 1
H8C H 0.4972 0.9788 0.6541 0.041 Uiso 0.83 1 calc R U P D 1
C9 C 0.5553(14) 1.1091(10) 0.7474(13) 0.039(4) Uani 0.83 1 d . U P D 1
H9A H 0.4893 1.1237 0.7282 0.059 Uiso 0.83 1 calc R U P D 1
H9B H 0.5972 1.1132 0.6879 0.059 Uiso 0.83 1 calc R U P D 1
H9C H 0.5780 1.1479 0.7998 0.059 Uiso 0.83 1 calc R U P D 1
C10 C 0.5578(12) 1.0196(10) 0.7882(12) 0.031(3) Uani 0.83 1 d . U P D 1
H10 H 0.6217 1.0099 0.8210 0.038 Uiso 0.83 1 calc R U P D 1
C11 C 0.2544(14) 0.8736(11) 1.0569(15) 0.050(5) Uani 0.83 1 d . U P E 1
H11A H 0.2835 0.8285 1.0167 0.075 Uiso 0.83 1 calc R U P E 1
H11B H 0.1862 0.8610 1.0684 0.075 Uiso 0.83 1 calc R U P E 1
H11C H 0.2876 0.8779 1.1222 0.075 Uiso 0.83 1 calc R U P E 1
C12 C 0.2120(11) 1.0216(10) 1.0599(12) 0.032(4) Uani 0.83 1 d . U P E 1
H12A H 0.2383 1.0235 1.1287 0.047 Uiso 0.83 1 calc R U P E 1
H12B H 0.1432 1.0080 1.0628 0.047 Uiso 0.83 1 calc R U P E 1
H12C H 0.2206 1.0764 1.0273 0.047 Uiso 0.83 1 calc R U P E 1
C13 C 0.2634(13) 0.9561(11) 1.0003(14) 0.039(4) Uani 0.83 1 d . U P E 1
H13 H 0.2313 0.9503 0.9328 0.047 Uiso 0.83 1 calc R U P E 1
C14 C 0.5588(13) 0.7812(10) 0.9707(12) 0.036(4) Uani 0.83 1 d . U P F 1
H14 H 0.6135 0.7833 1.0199 0.043 Uiso 0.83 1 calc R U P F 1
C15 C 0.0068(15) 0.2807(11) 0.4751(15) 0.052(5) Uani 0.83 1 d . U P C 1
H15A H -0.0621 0.2752 0.4895 0.079 Uiso 0.83 1 calc R U P C 1
H15B H 0.0180 0.2735 0.4024 0.079 Uiso 0.83 1 calc R U P C 1
H15C H 0.0289 0.3365 0.4961 0.079 Uiso 0.83 1 calc R U P C 1
C16 C 0.1202(16) 0.2320(12) 0.6165(15) 0.057(5) Uani 0.83 1 d . U P C 1
H16A H 0.1476 0.2887 0.6127 0.085 Uiso 0.83 1 calc R U P C 1
H16B H 0.1723 0.1906 0.6169 0.085 Uiso 0.83 1 calc R U P C 1
H16C H 0.0822 0.2266 0.6787 0.085 Uiso 0.83 1 calc R U P C 1
C17 C 0.6207(16) 0.7676(12) 0.8839(15) 0.059(5) Uani 0.83 1 d . U P F 1
H17A H 0.6464 0.7103 0.8860 0.089 Uiso 0.83 1 calc R U P F 1
H17B H 0.6740 0.8079 0.8855 0.089 Uiso 0.83 1 calc R U P F 1
H17C H 0.5835 0.7754 0.8215 0.089 Uiso 0.83 1 calc R U P F 1
C18 C 0.5083(15) 0.7212(11) 1.0256(15) 0.051(5) Uani 0.83 1 d . U P F 1
H18A H 0.5316 0.6651 1.0077 0.077 Uiso 0.83 1 calc R U P F 1
H18B H 0.4395 0.7254 1.0097 0.077 Uiso 0.83 1 calc R U P F 1
H18C H 0.5180 0.7309 1.0982 0.077 Uiso 0.83 1 calc R U P F 1
N1 N 0.1313(7) -0.0226(6) 0.4852(7) 0.022(2) Uani 1 1 d . . . . .
N2 N 0.0187(8) 0.0047(6) 0.3637(7) 0.024(2) Uani 1 1 d . . . . .
N3 N 0.0317(7) 0.1263(6) 0.5126(7) 0.021(2) Uani 1 1 d . . . . .
N4 N 0.4817(7) 1.0045(6) 0.8641(7) 0.022(2) Uani 1 1 d . . . . .
N5 N 0.3675(7) 0.9776(6) 0.9841(7) 0.021(2) Uani 1 1 d . . . . .
N6 N 0.5304(7) 0.8728(6) 0.9881(7) 0.024(2) Uani 1 1 d . . . . .
P5 P 0.0597(2) -0.0856(2) 0.4141(2) 0.0243(7) Uani 1 1 d . . . . .
P6 P 0.4061(2) 1.0681(2) 0.9275(2) 0.0248(7) Uani 1 1 d . . . . .
P7 P 0.4407(2) 0.9142(2) 0.9142(2) 0.0260(8) Uani 1 1 d . . . . .
P8 P 0.0939(2) 0.0679(2) 0.4275(2) 0.0243(7) Uani 1 1 d . . . . .
Se1 Se 0.30590(11) 1.13376(10) 0.84204(12) 0.0412(4) Uani 1 1 d . . . . .
Se2 Se 0.19436(11) 0.13370(10) 0.34238(12) 0.0415(4) Uani 1 1 d . . . . .
Se3 Se 0.36654(13) 0.83215(11) 0.82018(13) 0.0503(5) Uani 1 1 d . . . . .
Se4 Se 0.13349(12) -0.16788(11) 0.32032(12) 0.0499(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.48(2) . ?
C2 N2 1.466(18) . ?
C2 C3 1.56(2) . ?
C4 C6 1.52(2) . ?
C5 C6 1.49(2) . ?
C6 N1 1.533(19) . ?
C7 C15 1.43(2) . ?
C7 C16 1.44(2) . ?
C7 N3 1.520(17) . ?
C8 C10 1.52(2) . ?
C9 C10 1.52(2) . ?
C10 N4 1.476(18) . ?
C11 C13 1.52(2) . ?
C12 C13 1.49(2) . ?
C13 N5 1.502(19) . ?
C14 C18 1.39(2) . ?
C14 C17 1.45(2) . ?
C14 N6 1.528(18) . ?
N1 P5 1.695(10) . ?
N1 P8 1.711(10) . ?
N2 P8 1.678(10) . ?
N2 P5 1.683(10) . ?
N3 P8 1.696(10) . ?
N3 P5 1.723(10) 3_556 ?
N4 P7 1.682(10) . ?
N4 P6 1.683(10) . ?
N5 P7 1.704(10) . ?
N5 P6 1.710(10) . ?
N6 P6 1.704(11) 3_677 ?
N6 P7 1.714(10) . ?
P5 N3 1.723(10) 3_556 ?
P5 Se4 2.075(3) . ?
P5 P8 2.496(5) . ?
P6 N6 1.704(11) 3_677 ?
P6 Se1 2.074(4) . ?
P6 P7 2.504(5) . ?
P7 Se3 2.076(4) . ?
P8 Se2 2.075(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C2 C1 112.2(13) . . ?
N2 C2 C3 109.6(12) . . ?
C1 C2 C3 109.2(13) . . ?
C5 C6 C4 107.8(15) . . ?
C5 C6 N1 111.3(13) . . ?
C4 C6 N1 108.4(14) . . ?
C15 C7 C16 126.0(15) . . ?
C15 C7 N3 117.9(13) . . ?
C16 C7 N3 114.6(13) . . ?
N4 C10 C8 110.4(12) . . ?
N4 C10 C9 112.1(12) . . ?
C8 C10 C9 108.8(13) . . ?
C12 C13 N5 112.1(13) . . ?
C12 C13 C11 107.9(14) . . ?
N5 C13 C11 110.3(14) . . ?
C18 C14 C17 127.5(16) . . ?
C18 C14 N6 116.6(13) . . ?
C17 C14 N6 114.5(13) . . ?
C6 N1 P5 120.2(9) . . ?
C6 N1 P8 122.2(9) . . ?
P5 N1 P8 94.2(5) . . ?
C2 N2 P8 135.3(9) . . ?
C2 N2 P5 128.7(9) . . ?
P8 N2 P5 95.9(5) . . ?
C7 N3 P8 119.8(10) . . ?
C7 N3 P5 117.3(9) . 3_556 ?
P8 N3 P5 122.8(6) . 3_556 ?
C10 N4 P7 130.5(9) . . ?
C10 N4 P6 133.4(9) . . ?
P7 N4 P6 96.2(5) . . ?
C13 N5 P7 121.1(9) . . ?
C13 N5 P6 123.8(9) . . ?
P7 N5 P6 94.4(5) . . ?
C14 N6 P6 119.4(10) . 3_677 ?
C14 N6 P7 118.0(10) . . ?
P6 N6 P7 122.5(6) 3_677 . ?
N2 P5 N1 85.0(5) . . ?
N2 P5 N3 107.1(5) . 3_556 ?
N1 P5 N3 110.1(5) . 3_556 ?
N2 P5 Se4 118.0(4) . . ?
N1 P5 Se4 114.5(4) . . ?
N3 P5 Se4 117.5(4) 3_556 . ?
N2 P5 P8 42.0(4) . . ?
N1 P5 P8 43.1(3) . . ?
N3 P5 P8 118.0(4) 3_556 . ?
Se4 P5 P8 124.48(18) . . ?
N4 P6 N6 109.5(5) . 3_677 ?
N4 P6 N5 84.6(5) . . ?
N6 P6 N5 109.9(5) 3_677 . ?
N4 P6 Se1 116.8(4) . . ?
N6 P6 Se1 115.2(4) 3_677 . ?
N5 P6 Se1 116.9(4) . . ?
N4 P6 P7 41.9(3) . . ?
N6 P6 P7 119.1(4) 3_677 . ?
N5 P6 P7 42.7(3) . . ?
Se1 P6 P7 125.72(18) . . ?
N4 P7 N5 84.8(5) . . ?
N4 P7 N6 107.8(5) . . ?
N5 P7 N6 110.7(5) . . ?
N4 P7 Se3 118.1(4) . . ?
N5 P7 Se3 113.6(4) . . ?
N6 P7 Se3 117.4(4) . . ?
N4 P7 P6 41.9(3) . . ?
N5 P7 P6 42.9(3) . . ?
N6 P7 P6 118.4(4) . . ?
Se3 P7 P6 124.24(18) . . ?
N2 P8 N3 110.1(5) . . ?
N2 P8 N1 84.6(5) . . ?
N3 P8 N1 108.7(5) . . ?
N2 P8 Se2 116.7(4) . . ?
N3 P8 Se2 115.2(4) . . ?
N1 P8 Se2 117.6(4) . . ?
N2 P8 P5 42.1(3) . . ?
N3 P8 P5 119.1(4) . . ?
N1 P8 P5 42.6(3) . . ?
Se2 P8 P5 125.74(17) . . ?

_refine_diff_density_max         1.397
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.238

_shelxl_version_number           2014/6

