# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1525902'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H30 N7 O2 P3'
_chemical_formula_iupac          ?
_chemical_formula_weight         709.60

_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                   19.144(2)
_cell_length_b                   8.3339(10)
_cell_length_c                   21.679(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.241(8)
_cell_angle_gamma                90
_cell_volume                     3352.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2378
_cell_measurement_theta_min      2.5462
_cell_measurement_theta_max      22.5364
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472

_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   ImuS
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  multilayer

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            31786
_diffrn_reflns_av_R_equivalents  0.1560
_diffrn_reflns_av_unetI/netI     0.1101
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             5863
_reflns_number_gt                3886
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1676
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_number_reflns         5863
_refine_ls_number_parameters     451
_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)+(0.0603P)²+0.8787P] 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         0.363
_refine_diff_density_min         -0.501
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.43197(5) 0.64416(12) 0.30011(4) 0.0261(3) Uani d . . . 1 . .
P P2 0.51197(5) 0.92209(12) 0.29980(4) 0.0265(3) Uani d . . . 1 . .
P P3 0.56243(5) 0.63766(12) 0.26467(4) 0.0270(3) Uani d . . . 1 . .
N N1 0.44358(15) 0.8344(4) 0.31060(13) 0.0281(7) Uani d . . . 1 . .
N N2 0.56155(15) 0.8283(4) 0.26303(13) 0.0287(7) Uani d . . . 1 . .
N N3 0.49600(15) 0.5496(4) 0.27914(13) 0.0277(7) Uani d . . . 1 . .
N N4 0.56264(15) 0.9813(4) 0.37091(13) 0.0284(7) Uani d . . . 1 . .
N N5 0.59454(17) 1.0147(4) 0.47798(14) 0.0352(8) Uani d . . . 1 . .
N N6 0.63762(15) 0.5728(4) 0.31657(13) 0.0299(7) Uani d . . . 1 . .
N N7 0.70480(19) 0.4787(5) 0.41009(16) 0.0512(10) Uani d . . . 1 . .
O O1 0.49250(13) 1.0923(3) 0.26760(11) 0.0318(6) Uani d . . . 1 . .
O O2 0.58214(12) 0.5744(3) 0.20189(10) 0.0314(6) Uani d . . . 1 . .
C C1 0.34850(19) 0.6161(4) 0.24140(16) 0.0288(8) Uani d . . . 1 . .
C C2 0.3370(2) 0.7006(5) 0.18415(17) 0.0379(10) Uani d . . . 1 . .
H H2 0.3733 0.7707 0.1769 0.045 Uiso calc U . R 1 . .
C C3 0.2735(2) 0.6833(5) 0.13805(18) 0.0442(11) Uani d . . . 1 . .
H H3 0.2662 0.7413 0.0993 0.053 Uiso calc U . R 1 . .
C C4 0.2202(2) 0.5815(5) 0.14820(19) 0.0418(10) Uani d . . . 1 . .
H H4 0.1767 0.5683 0.1162 0.05 Uiso calc U . R 1 . .
C C5 0.2306(2) 0.4996(5) 0.2049(2) 0.0427(11) Uani d . . . 1 . .
H H5 0.1938 0.4311 0.2121 0.051 Uiso calc U . R 1 . .
C C6 0.2941(2) 0.5159(5) 0.25132(18) 0.0338(9) Uani d . . . 1 . .
H H6 0.3007 0.4585 0.2902 0.041 Uiso calc U . R 1 . .
C C7 0.42091(18) 0.5530(5) 0.37188(16) 0.0273(8) Uani d . . . 1 . .
C C8 0.3875(2) 0.6378(5) 0.41201(16) 0.0323(9) Uani d . . . 1 . .
H H8 0.3731 0.746 0.4026 0.039 Uiso calc U . R 1 . .
C C9 0.3753(2) 0.5640(5) 0.46585(18) 0.0399(10) Uani d . . . 1 . .
H H9 0.3524 0.6213 0.4933 0.048 Uiso calc U . R 1 . .
C C10 0.3966(2) 0.4074(5) 0.47938(18) 0.0412(10) Uani d . . . 1 . .
H H10 0.3875 0.3564 0.5158 0.049 Uiso calc U . R 1 . .
C C11 0.4311(2) 0.3236(5) 0.44038(18) 0.0402(10) Uani d . . . 1 . .
H H11 0.4467 0.2166 0.4506 0.048 Uiso calc U . R 1 . .
C C12 0.4427(2) 0.3961(5) 0.38636(17) 0.0333(9) Uani d . . . 1 . .
H H12 0.4657 0.3382 0.3592 0.04 Uiso calc U . R 1 . .
C C13 0.5430(2) 0.9781(4) 0.42920(16) 0.0307(9) Uani d . . . 1 . .
H H13 0.4958 0.9513 0.4325 0.037 Uiso calc U . R 1 . .
C C14 0.63573(19) 1.0265(4) 0.38751(16) 0.0293(9) Uani d . . . 1 . .
C C15 0.6844(2) 1.0472(5) 0.34983(18) 0.0385(10) Uani d . . . 1 . .
H H15 0.671 1.0353 0.3049 0.046 Uiso calc U . R 1 . .
C C16 0.7536(2) 1.0861(6) 0.38255(19) 0.0456(11) Uani d . . . 1 . .
H H16 0.7894 1.0983 0.3593 0.055 Uiso calc U . R 1 . .
C C17 0.7730(2) 1.1080(5) 0.44771(19) 0.0448(11) Uani d . . . 1 . .
H H17 0.8211 1.1378 0.4678 0.054 Uiso calc U . R 1 . .
C C18 0.7238(2) 1.0872(5) 0.48433(18) 0.0387(10) Uani d . . . 1 . .
H H18 0.7372 1.1013 0.5292 0.046 Uiso calc U . R 1 . .
C C19 0.6544(2) 1.0453(4) 0.45294(16) 0.0305(9) Uani d . . . 1 . .
C C20 0.4428(2) 1.0996(4) 0.20773(17) 0.0313(9) Uani d . . . 1 . .
C C21 0.4606(2) 1.0415(5) 0.15380(18) 0.0379(10) Uani d . . . 1 . .
H H21 0.5072 0.998 0.1565 0.045 Uiso calc U . R 1 . .
C C22 0.4101(2) 1.0472(5) 0.09583(18) 0.0445(11) Uani d . . . 1 . .
H H22 0.422 1.0072 0.0587 0.053 Uiso calc U . R 1 . .
C C23 0.3430(2) 1.1106(6) 0.0920(2) 0.0501(12) Uani d . . . 1 . .
H H23 0.308 1.1131 0.0524 0.06 Uiso calc U . R 1 . .
C C24 0.3268(2) 1.1711(6) 0.1466(2) 0.0499(12) Uani d . . . 1 . .
H H24 0.2806 1.2164 0.1439 0.06 Uiso calc U . R 1 . .
C C25 0.3766(2) 1.1663(5) 0.20470(19) 0.0412(10) Uani d . . . 1 . .
H H25 0.3652 1.2084 0.2418 0.049 Uiso calc U . R 1 . .
C C26 0.6411(2) 0.4891(5) 0.37277(18) 0.0405(10) Uani d . . . 1 . .
H H26 0.5998 0.4433 0.3829 0.049 Uiso calc U . R 1 . .
C C27 0.7087(2) 0.6208(5) 0.32078(17) 0.0332(9) Uani d . . . 1 . .
C C28 0.7392(2) 0.7118(5) 0.2803(2) 0.0436(11) Uani d . . . 1 . .
H H28 0.7111 0.7536 0.2413 0.052 Uiso calc U . R 1 . .
C C29 0.8125(2) 0.7380(6) 0.3001(2) 0.0518(12) Uani d . . . 1 . .
H H29 0.8354 0.7984 0.2735 0.062 Uiso calc U . R 1 . .
C C30 0.8535(2) 0.6799(6) 0.3569(2) 0.0565(13) Uani d . . . 1 . .
H H30 0.9039 0.7004 0.3684 0.068 Uiso calc U . R 1 . .
C C31 0.8225(2) 0.5915(6) 0.3977(2) 0.0554(13) Uani d . . . 1 . .
H H31 0.8507 0.5526 0.4372 0.067 Uiso calc U . R 1 . .
C C32 0.7493(2) 0.5621(5) 0.37875(18) 0.0397(10) Uani d . . . 1 . .
C C33 0.5341(2) 0.6008(5) 0.14222(16) 0.0315(9) Uani d . . . 1 . .
C C34 0.5538(2) 0.7073(5) 0.10105(19) 0.0431(11) Uani d . . . 1 . .
H H34 0.5976 0.7659 0.1132 0.052 Uiso calc U . R 1 . .
C C35 0.5075(3) 0.7263(6) 0.0412(2) 0.0601(14) Uani d . . . 1 . .
H H35 0.5201 0.7973 0.0114 0.072 Uiso calc U . R 1 . .
C C36 0.4434(3) 0.6427(7) 0.0248(2) 0.0633(15) Uani d . . . 1 . .
H H36 0.4117 0.6574 -0.016 0.076 Uiso calc U . R 1 . .
C C37 0.4252(3) 0.5380(7) 0.0676(2) 0.0621(14) Uani d . . . 1 . .
H H37 0.3808 0.4816 0.0564 0.074 Uiso calc U . R 1 . .
C C38 0.4709(2) 0.5152(6) 0.12573(19) 0.0470(11) Uani d . . . 1 . .
H H38 0.4592 0.4407 0.1548 0.056 Uiso calc U . R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 N1 . 1.609(3) ?
P1 N3 . 1.614(3) ?
P1 C7 . 1.790(3) ?
P1 C1 . 1.796(4) ?
P2 N1 . 1.567(3) ?
P2 O1 . 1.585(3) ?
P2 N2 . 1.587(3) ?
P2 N4 . 1.681(3) ?
P3 N3 . 1.565(3) ?
P3 O2 . 1.589(2) ?
P3 N2 . 1.589(3) ?
P3 N6 . 1.683(3) ?
N4 C13 . 1.405(4) ?
N4 C14 . 1.408(4) ?
N5 C13 . 1.293(5) ?
N5 C19 . 1.407(4) ?
N6 C26 . 1.391(4) ?
N6 C27 . 1.400(5) ?
N7 C26 . 1.290(5) ?
N7 C32 . 1.398(5) ?
O1 C20 . 1.409(4) ?
O2 C33 . 1.408(4) ?
C1 C6 . 1.392(5) ?
C1 C2 . 1.397(5) ?
C2 C3 . 1.379(5) ?
C2 H2 . 0.95 ?
C3 C4 . 1.385(6) ?
C3 H3 . 0.95 ?
C4 C5 . 1.376(6) ?
C4 H4 . 0.95 ?
C5 C6 . 1.381(5) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C12 . 1.385(5) ?
C7 C8 . 1.392(5) ?
C8 C9 . 1.389(5) ?
C8 H8 . 0.95 ?
C9 C10 . 1.377(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.383(5) ?
C10 H10 . 0.95 ?
C11 C12 . 1.384(5) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C19 . 1.384(5) ?
C14 C15 . 1.393(5) ?
C15 C16 . 1.378(5) ?
C15 H15 . 0.95 ?
C16 C17 . 1.382(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.385(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.379(5) ?
C18 H18 . 0.95 ?
C20 C25 . 1.371(5) ?
C20 C21 . 1.383(5) ?
C21 C22 . 1.385(5) ?
C21 H21 . 0.95 ?
C22 C23 . 1.373(6) ?
C22 H22 . 0.95 ?
C23 C24 . 1.391(6) ?
C23 H23 . 0.95 ?
C24 C25 . 1.381(5) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C27 C28 . 1.391(5) ?
C27 C32 . 1.393(5) ?
C28 C29 . 1.379(6) ?
C28 H28 . 0.95 ?
C29 C30 . 1.375(6) ?
C29 H29 . 0.95 ?
C30 C31 . 1.391(6) ?
C30 H30 . 0.95 ?
C31 C32 . 1.383(6) ?
C31 H31 . 0.95 ?
C33 C38 . 1.374(5) ?
C33 C34 . 1.376(5) ?
C34 C35 . 1.388(6) ?
C34 H34 . 0.95 ?
C35 C36 . 1.380(7) ?
C35 H35 . 0.95 ?
C36 C37 . 1.378(7) ?
C36 H36 . 0.95 ?
C37 C38 . 1.359(6) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?

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 P1 N3 . . 115.64(15) ?
N1 P1 C7 . . 109.68(16) ?
N3 P1 C7 . . 107.34(16) ?
N1 P1 C1 . . 107.24(16) ?
N3 P1 C1 . . 109.98(16) ?
C7 P1 C1 . . 106.60(16) ?
N1 P2 O1 . . 111.65(15) ?
N1 P2 N2 . . 118.05(16) ?
O1 P2 N2 . . 108.93(14) ?
N1 P2 N4 . . 108.35(15) ?
O1 P2 N4 . . 99.30(14) ?
N2 P2 N4 . . 108.88(15) ?
N3 P3 O2 . . 113.06(15) ?
N3 P3 N2 . . 117.94(16) ?
O2 P3 N2 . . 108.42(14) ?
N3 P3 N6 . . 108.59(15) ?
O2 P3 N6 . . 96.99(14) ?
N2 P3 N6 . . 109.80(16) ?
P2 N1 P1 . . 122.01(18) ?
P2 N2 P3 . . 119.04(18) ?
P3 N3 P1 . . 122.6(2) ?
C13 N4 C14 . . 104.2(3) ?
C13 N4 P2 . . 126.7(3) ?
C14 N4 P2 . . 128.8(2) ?
C13 N5 C19 . . 104.9(3) ?
C26 N6 C27 . . 104.5(3) ?
C26 N6 P3 . . 126.5(3) ?
C27 N6 P3 . . 127.6(3) ?
C26 N7 C32 . . 104.9(3) ?
C20 O1 P2 . . 118.5(2) ?
C33 O2 P3 . . 119.7(2) ?
C6 C1 C2 . . 118.7(3) ?
C6 C1 P1 . . 122.5(3) ?
C2 C1 P1 . . 118.8(3) ?
C3 C2 C1 . . 120.6(4) ?
C3 C2 H2 . . 119.7 ?
C1 C2 H2 . . 119.7 ?
C2 C3 C4 . . 120.1(4) ?
C2 C3 H3 . . 119.9 ?
C4 C3 H3 . . 119.9 ?
C5 C4 C3 . . 119.6(4) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C4 C5 C6 . . 120.7(4) ?
C4 C5 H5 . . 119.6 ?
C6 C5 H5 . . 119.6 ?
C5 C6 C1 . . 120.3(4) ?
C5 C6 H6 . . 119.9 ?
C1 C6 H6 . . 119.9 ?
C12 C7 C8 . . 119.8(3) ?
C12 C7 P1 . . 120.3(3) ?
C8 C7 P1 . . 119.9(3) ?
C9 C8 C7 . . 119.9(4) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C10 C9 C8 . . 119.8(4) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C9 C10 C11 . . 120.6(4) ?
C9 C10 H10 . . 119.7 ?
C11 C10 H10 . . 119.7 ?
C10 C11 C12 . . 119.8(4) ?
C10 C11 H11 . . 120.1 ?
C12 C11 H11 . . 120.1 ?
C11 C12 C7 . . 120.1(3) ?
C11 C12 H12 . . 119.9 ?
C7 C12 H12 . . 119.9 ?
N5 C13 N4 . . 114.3(3) ?
N5 C13 H13 . . 122.9 ?
N4 C13 H13 . . 122.9 ?
C19 C14 C15 . . 123.0(3) ?
C19 C14 N4 . . 106.4(3) ?
C15 C14 N4 . . 130.5(3) ?
C16 C15 C14 . . 115.1(4) ?
C16 C15 H15 . . 122.5 ?
C14 C15 H15 . . 122.5 ?
C15 C16 C17 . . 122.7(4) ?
C15 C16 H16 . . 118.7 ?
C17 C16 H16 . . 118.7 ?
C16 C17 C18 . . 121.3(4) ?
C16 C17 H17 . . 119.3 ?
C18 C17 H17 . . 119.3 ?
C19 C18 C17 . . 117.2(4) ?
C19 C18 H18 . . 121.4 ?
C17 C18 H18 . . 121.4 ?
C18 C19 C14 . . 120.6(3) ?
C18 C19 N5 . . 129.2(3) ?
C14 C19 N5 . . 110.2(3) ?
C25 C20 C21 . . 121.2(4) ?
C25 C20 O1 . . 117.9(3) ?
C21 C20 O1 . . 120.8(3) ?
C20 C21 C22 . . 119.5(4) ?
C20 C21 H21 . . 120.2 ?
C22 C21 H21 . . 120.2 ?
C23 C22 C21 . . 120.2(4) ?
C23 C22 H22 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
C22 C23 C24 . . 119.3(4) ?
C22 C23 H23 . . 120.4 ?
C24 C23 H23 . . 120.4 ?
C25 C24 C23 . . 121.2(4) ?
C25 C24 H24 . . 119.4 ?
C23 C24 H24 . . 119.4 ?
C20 C25 C24 . . 118.6(4) ?
C20 C25 H25 . . 120.7 ?
C24 C25 H25 . . 120.7 ?
N7 C26 N6 . . 114.6(4) ?
N7 C26 H26 . . 122.7 ?
N6 C26 H26 . . 122.7 ?
C28 C27 C32 . . 122.2(4) ?
C28 C27 N6 . . 131.8(4) ?
C32 C27 N6 . . 106.0(3) ?
C29 C28 C27 . . 116.3(4) ?
C29 C28 H28 . . 121.9 ?
C27 C28 H28 . . 121.9 ?
C30 C29 C28 . . 122.4(4) ?
C30 C29 H29 . . 118.8 ?
C28 C29 H29 . . 118.8 ?
C29 C30 C31 . . 121.1(4) ?
C29 C30 H30 . . 119.4 ?
C31 C30 H30 . . 119.4 ?
C32 C31 C30 . . 117.7(4) ?
C32 C31 H31 . . 121.1 ?
C30 C31 H31 . . 121.1 ?
C31 C32 C27 . . 120.3(4) ?
C31 C32 N7 . . 129.7(4) ?
C27 C32 N7 . . 110.0(3) ?
C38 C33 C34 . . 122.1(4) ?
C38 C33 O2 . . 119.5(3) ?
C34 C33 O2 . . 118.4(4) ?
C33 C34 C35 . . 117.8(4) ?
C33 C34 H34 . . 121.1 ?
C35 C34 H34 . . 121.1 ?
C36 C35 C34 . . 120.4(4) ?
C36 C35 H35 . . 119.8 ?
C34 C35 H35 . . 119.8 ?
C37 C36 C35 . . 120.1(4) ?
C37 C36 H36 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
C38 C37 C36 . . 120.1(5) ?
C38 C37 H37 . . 120.0 ?
C36 C37 H37 . . 120.0 ?
C37 C38 C33 . . 119.5(4) ?
C37 C38 H38 . . 120.2 ?
C33 C38 H38 . . 120.2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 P2 N1 P1 . . . . 141.27(19) ?
N2 P2 N1 P1 . . . . 13.9(3) ?
N4 P2 N1 P1 . . . . -110.4(2) ?
N3 P1 N1 P2 . . . . 1.2(3) ?
C7 P1 N1 P2 . . . . 122.7(2) ?
C1 P1 N1 P2 . . . . -121.9(2) ?
N1 P2 N2 P3 . . . . -26.0(3) ?
O1 P2 N2 P3 . . . . -154.67(18) ?
N4 P2 N2 P3 . . . . 98.0(2) ?
N3 P3 N2 P2 . . . . 22.6(3) ?
O2 P3 N2 P2 . . . . 152.74(18) ?
N6 P3 N2 P2 . . . . -102.4(2) ?
O2 P3 N3 P1 . . . . -135.10(19) ?
N2 P3 N3 P1 . . . . -7.2(3) ?
N6 P3 N3 P1 . . . . 118.5(2) ?
N1 P1 N3 P3 . . . . -4.6(3) ?
C7 P1 N3 P3 . . . . -127.4(2) ?
C1 P1 N3 P3 . . . . 117.0(2) ?
N1 P2 N4 C13 . . . . -9.7(4) ?
O1 P2 N4 C13 . . . . 106.9(3) ?
N2 P2 N4 C13 . . . . -139.3(3) ?
N1 P2 N4 C14 . . . . 162.1(3) ?
O1 P2 N4 C14 . . . . -81.3(3) ?
N2 P2 N4 C14 . . . . 32.5(4) ?
N3 P3 N6 C26 . . . . -15.5(4) ?
O2 P3 N6 C26 . . . . -132.7(3) ?
N2 P3 N6 C26 . . . . 114.8(3) ?
N3 P3 N6 C27 . . . . -179.6(3) ?
O2 P3 N6 C27 . . . . 63.2(3) ?
N2 P3 N6 C27 . . . . -49.3(3) ?
N1 P2 O1 C20 . . . . -59.2(3) ?
N2 P2 O1 C20 . . . . 72.9(3) ?
N4 P2 O1 C20 . . . . -173.3(2) ?
N3 P3 O2 C33 . . . . 66.7(3) ?
N2 P3 O2 C33 . . . . -66.1(3) ?
N6 P3 O2 C33 . . . . -179.7(3) ?
N1 P1 C1 C6 . . . . -127.7(3) ?
N3 P1 C1 C6 . . . . 105.8(3) ?
C7 P1 C1 C6 . . . . -10.3(4) ?
N1 P1 C1 C2 . . . . 50.9(3) ?
N3 P1 C1 C2 . . . . -75.6(3) ?
C7 P1 C1 C2 . . . . 168.3(3) ?
C6 C1 C2 C3 . . . . -0.9(6) ?
P1 C1 C2 C3 . . . . -179.5(3) ?
C1 C2 C3 C4 . . . . 0.0(6) ?
C2 C3 C4 C5 . . . . 0.9(6) ?
C3 C4 C5 C6 . . . . -1.0(6) ?
C4 C5 C6 C1 . . . . 0.1(6) ?
C2 C1 C6 C5 . . . . 0.8(6) ?
P1 C1 C6 C5 . . . . 179.4(3) ?
N1 P1 C7 C12 . . . . -150.1(3) ?
N3 P1 C7 C12 . . . . -23.7(3) ?
C1 P1 C7 C12 . . . . 94.1(3) ?
N1 P1 C7 C8 . . . . 32.6(3) ?
N3 P1 C7 C8 . . . . 159.0(3) ?
C1 P1 C7 C8 . . . . -83.2(3) ?
C12 C7 C8 C9 . . . . -0.9(6) ?
P1 C7 C8 C9 . . . . 176.4(3) ?
C7 C8 C9 C10 . . . . 0.2(6) ?
C8 C9 C10 C11 . . . . 1.1(6) ?
C9 C10 C11 C12 . . . . -1.7(6) ?
C10 C11 C12 C7 . . . . 1.0(6) ?
C8 C7 C12 C11 . . . . 0.3(6) ?
P1 C7 C12 C11 . . . . -177.0(3) ?
C19 N5 C13 N4 . . . . -0.2(4) ?
C14 N4 C13 N5 . . . . -0.2(4) ?
P2 N4 C13 N5 . . . . 173.2(3) ?
C13 N4 C14 C19 . . . . 0.5(4) ?
P2 N4 C14 C19 . . . . -172.7(3) ?
C13 N4 C14 C15 . . . . 178.9(4) ?
P2 N4 C14 C15 . . . . 5.7(6) ?
C19 C14 C15 C16 . . . . 0.8(6) ?
N4 C14 C15 C16 . . . . -177.4(4) ?
C14 C15 C16 C17 . . . . -1.9(6) ?
C15 C16 C17 C18 . . . . 1.9(7) ?
C16 C17 C18 C19 . . . . -0.6(6) ?
C17 C18 C19 C14 . . . . -0.4(6) ?
C17 C18 C19 N5 . . . . 179.0(4) ?
C15 C14 C19 C18 . . . . 0.3(6) ?
N4 C14 C19 C18 . . . . 178.9(3) ?
C15 C14 C19 N5 . . . . -179.2(4) ?
N4 C14 C19 N5 . . . . -0.6(4) ?
C13 N5 C19 C18 . . . . -179.0(4) ?
C13 N5 C19 C14 . . . . 0.5(4) ?
P2 O1 C20 C25 . . . . 110.8(3) ?
P2 O1 C20 C21 . . . . -69.4(4) ?
C25 C20 C21 C22 . . . . -1.5(6) ?
O1 C20 C21 C22 . . . . 178.6(3) ?
C20 C21 C22 C23 . . . . 0.2(6) ?
C21 C22 C23 C24 . . . . 1.0(7) ?
C22 C23 C24 C25 . . . . -0.9(7) ?
C21 C20 C25 C24 . . . . 1.6(6) ?
O1 C20 C25 C24 . . . . -178.6(4) ?
C23 C24 C25 C20 . . . . -0.4(7) ?
C32 N7 C26 N6 . . . . 0.8(5) ?
C27 N6 C26 N7 . . . . -0.7(5) ?
P3 N6 C26 N7 . . . . -167.7(3) ?
C26 N6 C27 C28 . . . . -177.8(4) ?
P3 N6 C27 C28 . . . . -11.0(6) ?
C26 N6 C27 C32 . . . . 0.2(4) ?
P3 N6 C27 C32 . . . . 167.1(3) ?
C32 C27 C28 C29 . . . . 1.5(6) ?
N6 C27 C28 C29 . . . . 179.2(4) ?
C27 C28 C29 C30 . . . . -0.9(6) ?
C28 C29 C30 C31 . . . . -0.3(7) ?
C29 C30 C31 C32 . . . . 0.9(7) ?
C30 C31 C32 C27 . . . . -0.3(7) ?
C30 C31 C32 N7 . . . . -179.6(4) ?
C28 C27 C32 C31 . . . . -0.9(6) ?
N6 C27 C32 C31 . . . . -179.2(4) ?
C28 C27 C32 N7 . . . . 178.5(4) ?
N6 C27 C32 N7 . . . . 0.2(4) ?
C26 N7 C32 C31 . . . . 178.7(5) ?
C26 N7 C32 C27 . . . . -0.6(5) ?
P3 O2 C33 C38 . . . . -72.4(4) ?
P3 O2 C33 C34 . . . . 110.4(3) ?
C38 C33 C34 C35 . . . . -0.2(6) ?
O2 C33 C34 C35 . . . . 176.9(3) ?
C33 C34 C35 C36 . . . . 1.3(6) ?
C34 C35 C36 C37 . . . . -0.8(7) ?
C35 C36 C37 C38 . . . . -0.8(7) ?
C36 C37 C38 C33 . . . . 1.9(7) ?
C34 C33 C38 C37 . . . . -1.4(6) ?
O2 C33 C38 C37 . . . . -178.5(4) ?



####################################################################### 
# 
# 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 1525903'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            phosphazene
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 N7 O2 P3'
_chemical_formula_iupac          ?
_chemical_formula_weight         609.49

_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                   15.243(3)
_cell_length_b                   8.429(2)
_cell_length_c                   23.943(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.110(16)
_cell_angle_gamma                90
_cell_volume                     2955.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    115
_cell_measurement_theta_min      2.7904
_cell_measurement_theta_max      18.4499
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.516
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.077
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264

_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   ImuS
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  multilayer

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            21325
_diffrn_reflns_av_R_equivalents  0.1535
_diffrn_reflns_av_unetI/netI     0.1492
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             5146
_reflns_number_gt                2902
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1867
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_number_reflns         5146
_refine_ls_number_parameters     379
_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)+(0.0720P)²+1.3637P] 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         0.618
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.35229(7) 0.63816(14) 0.32949(5) 0.0260(3) Uani d . . . 1 . .
P P2 0.17307(7) 0.63133(15) 0.33463(6) 0.0316(4) Uani d . . . 1 . .
P P3 0.26378(7) 0.91248(15) 0.34879(5) 0.0282(3) Uani d . . . 1 . .
N N1 0.2604(2) 0.5441(4) 0.32845(16) 0.0280(9) Uani d . . . 1 . .
N N2 0.1706(2) 0.8191(4) 0.33397(17) 0.0305(10) Uani d . . . 1 . .
N N3 0.3494(2) 0.8268(4) 0.33968(16) 0.0263(9) Uani d . . . 1 . .
N N4 0.1523(2) 0.5707(5) 0.39749(18) 0.0374(10) Uani d . . . 1 . .
N N5 0.1650(3) 0.4387(6) 0.4803(2) 0.0583(13) Uani d . . . 1 . .
N N6 0.2899(2) 0.9735(4) 0.41878(17) 0.0318(10) Uani d . . . 1 . .
N N7 0.3748(3) 1.0274(5) 0.50916(19) 0.0444(11) Uani d . . . 1 . .
O O1 0.0835(2) 0.5621(4) 0.29124(15) 0.0422(9) Uani d . . . 1 . .
O O2 0.24886(19) 1.0796(4) 0.31759(14) 0.0338(8) Uani d . . . 1 . .
C C1 0.4439(3) 0.5518(5) 0.3849(2) 0.0265(11) Uani d . . . 1 . .
C C2 0.4375(3) 0.3959(6) 0.4017(2) 0.0364(13) Uani d . . . 1 . .
H H2 0.3829 0.3377 0.3858 0.044 Uiso calc U . R 1 . .
C C3 0.5104(3) 0.3249(6) 0.4415(2) 0.0406(13) Uani d . . . 1 . .
H H3 0.5063 0.2176 0.4526 0.049 Uiso calc U . R 1 . .
C C4 0.5888(3) 0.4103(6) 0.4650(2) 0.0379(13) Uani d . . . 1 . .
H H4 0.6387 0.3621 0.4927 0.045 Uiso calc U . R 1 . .
C C5 0.5953(3) 0.5654(6) 0.4485(2) 0.0384(13) Uani d . . . 1 . .
H H5 0.6497 0.624 0.4644 0.046 Uiso calc U . R 1 . .
C C6 0.5230(3) 0.6346(6) 0.4091(2) 0.0323(12) Uani d . . . 1 . .
H H6 0.5275 0.7421 0.3983 0.039 Uiso calc U . R 1 . .
C C7 0.3795(3) 0.6088(5) 0.2622(2) 0.0294(11) Uani d . . . 1 . .
C C8 0.4508(3) 0.5116(6) 0.2573(2) 0.0352(12) Uani d . . . 1 . .
H H8 0.4868 0.4569 0.2905 0.042 Uiso calc U . R 1 . .
C C9 0.4690(3) 0.4949(6) 0.2048(2) 0.0421(14) Uani d . . . 1 . .
H H9 0.5188 0.4303 0.2022 0.051 Uiso calc U . R 1 . .
C C10 0.4173(4) 0.5687(7) 0.1563(3) 0.0510(15) Uani d . . . 1 . .
H H10 0.4299 0.5542 0.12 0.061 Uiso calc U . R 1 . .
C C11 0.3461(4) 0.6650(7) 0.1606(2) 0.0543(16) Uani d . . . 1 . .
H H11 0.3096 0.7169 0.1269 0.065 Uiso calc U . R 1 . .
C C12 0.3279(4) 0.6863(6) 0.2125(2) 0.0447(14) Uani d . . . 1 . .
H H12 0.2795 0.7546 0.2149 0.054 Uiso calc U . R 1 . .
C C13 0.0708(3) 0.5792(6) 0.2307(2) 0.0367(13) Uani d . . . 1 . .
C C14 0.0096(3) 0.6911(6) 0.2026(3) 0.0492(15) Uani d . . . 1 . .
H H14 -0.0212 0.7574 0.2232 0.059 Uiso calc U . R 1 . .
C C15 -0.0061(4) 0.7044(8) 0.1433(3) 0.068(2) Uani d . . . 1 . .
H H15 -0.048 0.7822 0.1229 0.082 Uiso calc U . R 1 . .
C C16 0.0376(4) 0.6075(9) 0.1121(3) 0.0682(19) Uani d . . . 1 . .
H H16 0.0273 0.619 0.0713 0.082 Uiso calc U . R 1 . .
C C17 0.0965(4) 0.4944(8) 0.1431(3) 0.0643(18) Uani d . . . 1 . .
H H17 0.1264 0.4252 0.123 0.077 Uiso calc U . R 1 . .
C C18 0.1132(4) 0.4784(6) 0.2026(3) 0.0466(14) Uani d . . . 1 . .
H H18 0.1534 0.3988 0.2232 0.056 Uiso calc U . R 1 . .
C C19 0.1932(3) 0.4510(7) 0.4338(2) 0.0471(15) Uani d . . . 1 . .
H H19 0.238 0.383 0.426 0.057 Uiso calc U . R 1 . .
C C20 0.1027(4) 0.5585(8) 0.4742(3) 0.0638(18) Uani d . . . 1 . .
H H20 0.0704 0.5817 0.5019 0.077 Uiso calc U . R 1 . .
C C21 0.0923(4) 0.6405(7) 0.4241(3) 0.0576(16) Uani d . . . 1 . .
H H21 0.0524 0.7272 0.4102 0.069 Uiso calc U . R 1 . .
C C22 0.2387(3) 1.0871(5) 0.2575(2) 0.0325(12) Uani d . . . 1 . .
C C23 0.3087(3) 1.1527(6) 0.2400(2) 0.0409(13) Uani d . . . 1 . .
H H23 0.3619 1.1907 0.2677 0.049 Uiso calc U . R 1 . .
C C24 0.3005(4) 1.1624(7) 0.1815(3) 0.0555(16) Uani d . . . 1 . .
H H24 0.3485 1.208 0.1686 0.067 Uiso calc U . R 1 . .
C C25 0.2238(4) 1.1072(7) 0.1413(3) 0.0580(16) Uani d . . . 1 . .
H H25 0.2193 1.113 0.101 0.07 Uiso calc U . R 1 . .
C C26 0.1541(4) 1.0441(7) 0.1596(3) 0.0526(16) Uani d . . . 1 . .
H H26 0.1007 1.0065 0.1319 0.063 Uiso calc U . R 1 . .
C C27 0.1608(3) 1.0347(6) 0.2181(2) 0.0419(14) Uani d . . . 1 . .
H H27 0.112 0.9924 0.231 0.05 Uiso calc U . R 1 . .
C C28 0.3756(3) 0.9780(6) 0.4576(2) 0.0409(13) Uani d . . . 1 . .
H H28 0.4297 0.9483 0.4479 0.049 Uiso calc U . R 1 . .
C C29 0.2855(4) 1.0564(6) 0.5038(2) 0.0475(14) Uani d . . . 1 . .
H H29 0.2628 1.0937 0.5346 0.057 Uiso calc U . R 1 . .
C C30 0.2334(4) 1.0264(6) 0.4505(2) 0.0438(14) Uani d . . . 1 . .
H H30 0.169 1.0392 0.4368 0.053 Uiso calc U . R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 N1 . 1.603(3) ?
P1 N3 . 1.611(4) ?
P1 C7 . 1.789(5) ?
P1 C1 . 1.792(5) ?
P2 N1 . 1.563(4) ?
P2 O1 . 1.580(3) ?
P2 N2 . 1.583(4) ?
P2 N4 . 1.700(4) ?
P3 N3 . 1.559(3) ?
P3 N2 . 1.576(3) ?
P3 O2 . 1.581(3) ?
P3 N6 . 1.691(4) ?
N4 C19 . 1.365(6) ?
N4 C21 . 1.382(7) ?
N5 C19 . 1.302(7) ?
N5 C20 . 1.366(7) ?
N6 C30 . 1.371(6) ?
N6 C28 . 1.378(6) ?
N7 C28 . 1.306(6) ?
N7 C29 . 1.354(6) ?
O1 C13 . 1.416(6) ?
O2 C22 . 1.406(6) ?
C1 C6 . 1.374(6) ?
C1 C2 . 1.386(6) ?
C2 C3 . 1.383(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.374(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.377(7) ?
C4 H4 . 0.95 ?
C5 C6 . 1.366(6) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C8 . 1.391(6) ?
C7 C12 . 1.393(6) ?
C8 C9 . 1.367(7) ?
C8 H8 . 0.95 ?
C9 C10 . 1.361(7) ?
C9 H9 . 0.95 ?
C10 C11 . 1.381(7) ?
C10 H10 . 0.95 ?
C11 C12 . 1.359(7) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C18 . 1.354(7) ?
C13 C14 . 1.366(7) ?
C14 C15 . 1.378(9) ?
C14 H14 . 0.95 ?
C15 C16 . 1.395(9) ?
C15 H15 . 0.95 ?
C16 C17 . 1.376(8) ?
C16 H16 . 0.95 ?
C17 C18 . 1.382(8) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C21 . 1.355(8) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 C23 . 1.367(6) ?
C22 C27 . 1.367(6) ?
C23 C24 . 1.373(7) ?
C23 H23 . 0.95 ?
C24 C25 . 1.372(8) ?
C24 H24 . 0.95 ?
C25 C26 . 1.365(7) ?
C25 H25 . 0.95 ?
C26 C27 . 1.378(7) ?
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.328(7) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?

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 P1 N3 . . 115.44(18) ?
N1 P1 C7 . . 109.7(2) ?
N3 P1 C7 . . 107.2(2) ?
N1 P1 C1 . . 108.0(2) ?
N3 P1 C1 . . 109.7(2) ?
C7 P1 C1 . . 106.4(2) ?
N1 P2 O1 . . 111.5(2) ?
N1 P2 N2 . . 119.20(19) ?
O1 P2 N2 . . 110.41(19) ?
N1 P2 N4 . . 108.4(2) ?
O1 P2 N4 . . 97.59(19) ?
N2 P2 N4 . . 107.4(2) ?
N3 P3 N2 . . 118.3(2) ?
N3 P3 O2 . . 111.27(18) ?
N2 P3 O2 . . 109.63(18) ?
N3 P3 N6 . . 107.66(19) ?
N2 P3 N6 . . 108.9(2) ?
O2 P3 N6 . . 99.25(18) ?
P2 N1 P1 . . 122.0(2) ?
P3 N2 P2 . . 118.6(2) ?
P3 N3 P1 . . 122.5(2) ?
C19 N4 C21 . . 105.3(4) ?
C19 N4 P2 . . 128.5(4) ?
C21 N4 P2 . . 126.1(4) ?
C19 N5 C20 . . 103.5(5) ?
C30 N6 C28 . . 104.0(4) ?
C30 N6 P3 . . 129.5(3) ?
C28 N6 P3 . . 126.6(3) ?
C28 N7 C29 . . 104.0(4) ?
C13 O1 P2 . . 118.9(3) ?
C22 O2 P3 . . 119.0(3) ?
C6 C1 C2 . . 118.9(4) ?
C6 C1 P1 . . 121.3(4) ?
C2 C1 P1 . . 119.8(3) ?
C3 C2 C1 . . 120.2(5) ?
C3 C2 H2 . . 119.9 ?
C1 C2 H2 . . 119.9 ?
C4 C3 C2 . . 119.7(5) ?
C4 C3 H3 . . 120.1 ?
C2 C3 H3 . . 120.1 ?
C3 C4 C5 . . 120.2(4) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C6 C5 C4 . . 119.6(4) ?
C6 C5 H5 . . 120.2 ?
C4 C5 H5 . . 120.2 ?
C5 C6 C1 . . 121.3(5) ?
C5 C6 H6 . . 119.3 ?
C1 C6 H6 . . 119.3 ?
C8 C7 C12 . . 118.3(5) ?
C8 C7 P1 . . 122.6(4) ?
C12 C7 P1 . . 119.1(4) ?
C9 C8 C7 . . 120.1(5) ?
C9 C8 H8 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C10 C9 C8 . . 121.3(5) ?
C10 C9 H9 . . 119.3 ?
C8 C9 H9 . . 119.3 ?
C9 C10 C11 . . 119.1(5) ?
C9 C10 H10 . . 120.5 ?
C11 C10 H10 . . 120.5 ?
C12 C11 C10 . . 120.7(5) ?
C12 C11 H11 . . 119.7 ?
C10 C11 H11 . . 119.7 ?
C11 C12 C7 . . 120.6(5) ?
C11 C12 H12 . . 119.7 ?
C7 C12 H12 . . 119.7 ?
C18 C13 C14 . . 122.9(5) ?
C18 C13 O1 . . 119.8(5) ?
C14 C13 O1 . . 117.1(5) ?
C13 C14 C15 . . 117.6(6) ?
C13 C14 H14 . . 121.2 ?
C15 C14 H14 . . 121.2 ?
C14 C15 C16 . . 122.2(6) ?
C14 C15 H15 . . 118.9 ?
C16 C15 H15 . . 118.9 ?
C17 C16 C15 . . 117.0(6) ?
C17 C16 H16 . . 121.5 ?
C15 C16 H16 . . 121.5 ?
C16 C17 C18 . . 122.0(6) ?
C16 C17 H17 . . 119.0 ?
C18 C17 H17 . . 119.0 ?
C13 C18 C17 . . 118.3(5) ?
C13 C18 H18 . . 120.8 ?
C17 C18 H18 . . 120.8 ?
N5 C19 N4 . . 113.7(5) ?
N5 C19 H19 . . 123.1 ?
N4 C19 H19 . . 123.1 ?
C21 C20 N5 . . 112.3(6) ?
C21 C20 H20 . . 123.9 ?
N5 C20 H20 . . 123.9 ?
C20 C21 N4 . . 105.1(5) ?
C20 C21 H21 . . 127.4 ?
N4 C21 H21 . . 127.4 ?
C23 C22 C27 . . 121.5(5) ?
C23 C22 O2 . . 117.3(4) ?
C27 C22 O2 . . 121.3(4) ?
C22 C23 C24 . . 118.6(5) ?
C22 C23 H23 . . 120.7 ?
C24 C23 H23 . . 120.7 ?
C25 C24 C23 . . 120.9(5) ?
C25 C24 H24 . . 119.6 ?
C23 C24 H24 . . 119.6 ?
C26 C25 C24 . . 119.7(5) ?
C26 C25 H25 . . 120.2 ?
C24 C25 H25 . . 120.2 ?
C25 C26 C27 . . 120.2(5) ?
C25 C26 H26 . . 119.9 ?
C27 C26 H26 . . 119.9 ?
C22 C27 C26 . . 119.2(5) ?
C22 C27 H27 . . 120.4 ?
C26 C27 H27 . . 120.4 ?
N7 C28 N6 . . 113.0(5) ?
N7 C28 H28 . . 123.5 ?
N6 C28 H28 . . 123.5 ?
C30 C29 N7 . . 111.9(5) ?
C30 C29 H29 . . 124.0 ?
N7 C29 H29 . . 124.0 ?
C29 C30 N6 . . 107.1(5) ?
C29 C30 H30 . . 126.4 ?
N6 C30 H30 . . 126.4 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 P2 N1 P1 . . . . 138.4(3) ?
N2 P2 N1 P1 . . . . 7.8(4) ?
N4 P2 N1 P1 . . . . -115.3(3) ?
N3 P1 N1 P2 . . . . 2.2(4) ?
C7 P1 N1 P2 . . . . -119.1(3) ?
C1 P1 N1 P2 . . . . 125.4(3) ?
N3 P3 N2 P2 . . . . 23.6(4) ?
O2 P3 N2 P2 . . . . 152.7(2) ?
N6 P3 N2 P2 . . . . -99.7(3) ?
N1 P2 N2 P3 . . . . -20.9(4) ?
O1 P2 N2 P3 . . . . -151.9(2) ?
N4 P2 N2 P3 . . . . 102.8(3) ?
N2 P3 N3 P1 . . . . -13.7(4) ?
O2 P3 N3 P1 . . . . -142.0(2) ?
N6 P3 N3 P1 . . . . 110.3(3) ?
N1 P1 N3 P3 . . . . 0.8(4) ?
C7 P1 N3 P3 . . . . 123.4(3) ?
C1 P1 N3 P3 . . . . -121.5(3) ?
N1 P2 N4 C19 . . . . -9.1(5) ?
O1 P2 N4 C19 . . . . 106.7(4) ?
N2 P2 N4 C19 . . . . -139.1(4) ?
N1 P2 N4 C21 . . . . 167.1(4) ?
O1 P2 N4 C21 . . . . -77.1(4) ?
N2 P2 N4 C21 . . . . 37.1(5) ?
N3 P3 N6 C30 . . . . -166.2(4) ?
N2 P3 N6 C30 . . . . -36.7(5) ?
O2 P3 N6 C30 . . . . 77.8(4) ?
N3 P3 N6 C28 . . . . 12.6(4) ?
N2 P3 N6 C28 . . . . 142.0(4) ?
O2 P3 N6 C28 . . . . -103.4(4) ?
N1 P2 O1 C13 . . . . -64.7(4) ?
N2 P2 O1 C13 . . . . 70.3(4) ?
N4 P2 O1 C13 . . . . -177.9(3) ?
N3 P3 O2 C22 . . . . 57.4(3) ?
N2 P3 O2 C22 . . . . -75.4(3) ?
N6 P3 O2 C22 . . . . 170.5(3) ?
N1 P1 C1 C6 . . . . -158.6(4) ?
N3 P1 C1 C6 . . . . -32.0(4) ?
C7 P1 C1 C6 . . . . 83.7(4) ?
N1 P1 C1 C2 . . . . 24.8(4) ?
N3 P1 C1 C2 . . . . 151.4(4) ?
C7 P1 C1 C2 . . . . -93.0(4) ?
C6 C1 C2 C3 . . . . -1.1(7) ?
P1 C1 C2 C3 . . . . 175.6(4) ?
C1 C2 C3 C4 . . . . 0.9(7) ?
C2 C3 C4 C5 . . . . -0.7(8) ?
C3 C4 C5 C6 . . . . 0.7(7) ?
C4 C5 C6 C1 . . . . -0.9(7) ?
C2 C1 C6 C5 . . . . 1.1(7) ?
P1 C1 C6 C5 . . . . -175.6(4) ?
N1 P1 C7 C8 . . . . -106.5(4) ?
N3 P1 C7 C8 . . . . 127.4(4) ?
C1 P1 C7 C8 . . . . 10.1(4) ?
N1 P1 C7 C12 . . . . 73.8(4) ?
N3 P1 C7 C12 . . . . -52.3(4) ?
C1 P1 C7 C12 . . . . -169.6(4) ?
C12 C7 C8 C9 . . . . 0.4(7) ?
P1 C7 C8 C9 . . . . -179.3(4) ?
C7 C8 C9 C10 . . . . -1.6(8) ?
C8 C9 C10 C11 . . . . 1.3(8) ?
C9 C10 C11 C12 . . . . 0.1(9) ?
C10 C11 C12 C7 . . . . -1.3(9) ?
C8 C7 C12 C11 . . . . 1.0(8) ?
P1 C7 C12 C11 . . . . -179.2(4) ?
P2 O1 C13 C18 . . . . 80.5(5) ?
P2 O1 C13 C14 . . . . -104.6(4) ?
C18 C13 C14 C15 . . . . -2.7(8) ?
O1 C13 C14 C15 . . . . -177.5(5) ?
C13 C14 C15 C16 . . . . 0.6(9) ?
C14 C15 C16 C17 . . . . 1.2(9) ?
C15 C16 C17 C18 . . . . -1.1(9) ?
C14 C13 C18 C17 . . . . 2.8(8) ?
O1 C13 C18 C17 . . . . 177.4(5) ?
C16 C17 C18 C13 . . . . -0.8(9) ?
C20 N5 C19 N4 . . . . -0.7(6) ?
C21 N4 C19 N5 . . . . 0.0(6) ?
P2 N4 C19 N5 . . . . 176.9(4) ?
C19 N5 C20 C21 . . . . 1.1(7) ?
N5 C20 C21 N4 . . . . -1.1(7) ?
C19 N4 C21 C20 . . . . 0.6(6) ?
P2 N4 C21 C20 . . . . -176.3(4) ?
P3 O2 C22 C23 . . . . -109.6(4) ?
P3 O2 C22 C27 . . . . 72.1(5) ?
C27 C22 C23 C24 . . . . -1.3(8) ?
O2 C22 C23 C24 . . . . -179.6(4) ?
C22 C23 C24 C25 . . . . -0.2(8) ?
C23 C24 C25 C26 . . . . 1.1(9) ?
C24 C25 C26 C27 . . . . -0.4(9) ?
C23 C22 C27 C26 . . . . 1.9(8) ?
O2 C22 C27 C26 . . . . -179.8(4) ?
C25 C26 C27 C22 . . . . -1.0(8) ?
C29 N7 C28 N6 . . . . -0.1(6) ?
C30 N6 C28 N7 . . . . 0.4(6) ?
P3 N6 C28 N7 . . . . -178.6(4) ?
C28 N7 C29 C30 . . . . -0.4(6) ?
N7 C29 C30 N6 . . . . 0.7(6) ?
C28 N6 C30 C29 . . . . -0.6(6) ?
P3 N6 C30 C29 . . . . 178.3(4) ?



####################################################################### 
# 
# 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 1525900'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            14gyte218_AU_FC_fenol_Bi_
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H30 N7 O2 P3'
_chemical_formula_iupac          ?
_chemical_formula_weight         709.60

_chemical_melting_point          ?

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

_cell_length_a                   9.3179(4)
_cell_length_b                   11.1854(5)
_cell_length_c                   16.7744(7)
_cell_angle_alpha                81.422(2)
_cell_angle_beta                 89.989(2)
_cell_angle_gamma                79.340(2)
_cell_volume                     1698.24(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.3920
_cell_measurement_theta_max      28.2954
_cell_measurement_temperature    120.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.244
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736

_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      120.(2)

_diffrn_source                   ImuS
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  multilayer

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            29301
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             8423
_reflns_number_gt                6632
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1016
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_number_reflns         8423
_refine_ls_number_parameters     451
_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)+(0.0410P)²+1.2596P] 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         0.456
_refine_diff_density_min         -0.456
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.71930(5) 0.60412(4) 0.65634(3) 0.01290(10) Uani d . . . 1 . .
P P2 0.67154(5) 0.52031(4) 0.81615(3) 0.01263(10) Uani d . . . 1 . .
P P3 0.44346(5) 0.57300(4) 0.70577(3) 0.01309(10) Uani d . . . 1 . .
N N1 0.76544(15) 0.58348(13) 0.75036(8) 0.0147(3) Uani d . . . 1 . .
N N2 0.50873(15) 0.51411(13) 0.79326(8) 0.0143(3) Uani d . . . 1 . .
N N3 0.55048(15) 0.60165(13) 0.63640(8) 0.0150(3) Uani d . . . 1 . .
N N4 0.75840(16) 0.37564(13) 0.85174(8) 0.0151(3) Uani d . . . 1 . .
N N5 0.81451(18) 0.16818(14) 0.86829(10) 0.0257(4) Uani d . . . 1 . .
N N6 0.32527(15) 0.70554(13) 0.71026(8) 0.0152(3) Uani d . . . 1 . .
N N7 0.23298(18) 0.90807(14) 0.67613(10) 0.0234(3) Uani d . . . 1 . .
O O1 0.67910(13) 0.57510(11) 0.89759(7) 0.0160(3) Uani d . . . 1 . .
O O2 0.33311(13) 0.49144(11) 0.68116(7) 0.0174(3) Uani d . . . 1 . .
C C1 0.82621(18) 0.48595(16) 0.60806(10) 0.0152(3) Uani d . . . 1 . .
C C2 0.7988(2) 0.48080(18) 0.52703(11) 0.0222(4) Uani d . . . 1 . .
H H2 0.7316 0.5451 0.496 0.027 Uiso calc U . R 1 . .
C C3 0.8688(2) 0.38265(19) 0.49156(12) 0.0253(4) Uani d . . . 1 . .
H H3 0.8504 0.3799 0.4362 0.03 Uiso calc U . R 1 . .
C C4 0.9656(2) 0.28861(18) 0.53697(12) 0.0249(4) Uani d . . . 1 . .
H H4 1.0117 0.2201 0.513 0.03 Uiso calc U . R 1 . .
C C5 0.9957(2) 0.29358(19) 0.61687(12) 0.0271(4) Uani d . . . 1 . .
H H5 1.0638 0.2294 0.6474 0.033 Uiso calc U . R 1 . .
C C6 0.9266(2) 0.39244(18) 0.65264(11) 0.0223(4) Uani d . . . 1 . .
H H6 0.9479 0.3961 0.7075 0.027 Uiso calc U . R 1 . .
C C7 0.75327(18) 0.75129(15) 0.61054(10) 0.0143(3) Uani d . . . 1 . .
C C8 0.67888(19) 0.80775(17) 0.53842(11) 0.0186(4) Uani d . . . 1 . .
H H8 0.6103 0.7688 0.5153 0.022 Uiso calc U . R 1 . .
C C9 0.7047(2) 0.92011(17) 0.50061(11) 0.0209(4) Uani d . . . 1 . .
H H9 0.6547 0.9577 0.4513 0.025 Uiso calc U . R 1 . .
C C10 0.8034(2) 0.97784(17) 0.53462(11) 0.0211(4) Uani d . . . 1 . .
H H10 0.8211 1.055 0.5086 0.025 Uiso calc U . R 1 . .
C C11 0.8765(2) 0.92326(17) 0.60655(11) 0.0209(4) Uani d . . . 1 . .
H H11 0.9432 0.9636 0.6301 0.025 Uiso calc U . R 1 . .
C C12 0.8526(2) 0.80979(17) 0.64444(11) 0.0188(4) Uani d . . . 1 . .
H H12 0.9039 0.7721 0.6934 0.023 Uiso calc U . R 1 . .
C C13 0.7157(2) 0.26532(16) 0.84433(12) 0.0219(4) Uani d . . . 1 . .
H H13 0.6223 0.2611 0.8235 0.026 Uiso calc U . R 1 . .
C C14 0.9339(2) 0.21435(16) 0.89295(10) 0.0187(4) Uani d . . . 1 . .
C C15 1.0708(2) 0.15190(17) 0.92476(11) 0.0227(4) Uani d . . . 1 . .
H H15 1.0946 0.0646 0.9328 0.027 Uiso calc U . R 1 . .
C C16 1.1700(2) 0.22153(18) 0.94411(11) 0.0220(4) Uani d . . . 1 . .
H H16 1.2637 0.181 0.9657 0.026 Uiso calc U . R 1 . .
C C17 1.1361(2) 0.34984(18) 0.93277(11) 0.0218(4) Uani d . . . 1 . .
H H17 1.2072 0.3946 0.9468 0.026 Uiso calc U . R 1 . .
C C18 1.0013(2) 0.41338(17) 0.90155(11) 0.0196(4) Uani d . . . 1 . .
H H18 0.9779 0.5007 0.8935 0.024 Uiso calc U . R 1 . .
C C19 0.90217(19) 0.34259(16) 0.88263(10) 0.0154(3) Uani d . . . 1 . .
C C20 0.60990(19) 0.69789(16) 0.90019(10) 0.0168(4) Uani d . . . 1 . .
C C21 0.6716(2) 0.79342(17) 0.86248(11) 0.0218(4) Uani d . . . 1 . .
H H21 0.7574 0.7777 0.8322 0.026 Uiso calc U . R 1 . .
C C22 0.6059(3) 0.91285(19) 0.86971(13) 0.0313(5) Uani d . . . 1 . .
H H22 0.6472 0.9801 0.8447 0.038 Uiso calc U . R 1 . .
C C23 0.4806(3) 0.9340(2) 0.91315(13) 0.0369(6) Uani d . . . 1 . .
H H23 0.4355 1.0161 0.9175 0.044 Uiso calc U . R 1 . .
C C24 0.4201(2) 0.8373(2) 0.95048(13) 0.0371(6) Uani d . . . 1 . .
H H24 0.3339 0.8532 0.9804 0.045 Uiso calc U . R 1 . .
C C25 0.4849(2) 0.7166(2) 0.94438(12) 0.0263(4) Uani d . . . 1 . .
H H25 0.4444 0.6492 0.9698 0.032 Uiso calc U . R 1 . .
C C26 0.3218(2) 0.81397(16) 0.65716(11) 0.0204(4) Uani d . . . 1 . .
H H26 0.3799 0.8186 0.6107 0.025 Uiso calc U . R 1 . .
C C27 0.17081(19) 0.86329(16) 0.74727(11) 0.0172(4) Uani d . . . 1 . .
C C28 0.0678(2) 0.92509(17) 0.79437(11) 0.0209(4) Uani d . . . 1 . .
H H28 0.0287 1.0103 0.7796 0.025 Uiso calc U . R 1 . .
C C29 0.0244(2) 0.85863(18) 0.86302(12) 0.0228(4) Uani d . . . 1 . .
H H29 -0.0458 0.8988 0.8961 0.027 Uiso calc U . R 1 . .
C C30 0.0816(2) 0.73300(18) 0.88502(12) 0.0239(4) Uani d . . . 1 . .
H H30 0.0499 0.6901 0.933 0.029 Uiso calc U . R 1 . .
C C31 0.1830(2) 0.66990(17) 0.83867(11) 0.0202(4) Uani d . . . 1 . .
H H31 0.2213 0.5846 0.8533 0.024 Uiso calc U . R 1 . .
C C32 0.22581(18) 0.73769(16) 0.76971(10) 0.0152(3) Uani d . . . 1 . .
C C33 0.3865(2) 0.36419(16) 0.68317(11) 0.0190(4) Uani d . . . 1 . .
C C34 0.4981(2) 0.32475(19) 0.63400(12) 0.0266(4) Uani d . . . 1 . .
H H34 0.5401 0.382 0.5981 0.032 Uiso calc U . R 1 . .
C C35 0.5476(3) 0.1986(2) 0.63831(14) 0.0355(5) Uani d . . . 1 . .
H H35 0.6263 0.1691 0.6061 0.043 Uiso calc U . R 1 . .
C C36 0.4835(3) 0.1163(2) 0.68885(15) 0.0403(6) Uani d . . . 1 . .
H H36 0.5174 0.0304 0.691 0.048 Uiso calc U . R 1 . .
C C37 0.3700(3) 0.1584(2) 0.73635(14) 0.0373(5) Uani d . . . 1 . .
H H37 0.3249 0.1012 0.7704 0.045 Uiso calc U . R 1 . .
C C38 0.3213(2) 0.28363(18) 0.73478(12) 0.0267(4) Uani d . . . 1 . .
H H38 0.2449 0.3132 0.7684 0.032 Uiso calc U . R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 N1 . 1.6064(14) ?
P1 N3 . 1.6144(15) ?
P1 C7 . 1.7932(18) ?
P1 C1 . 1.7965(17) ?
P2 N1 . 1.5743(15) ?
P2 N2 . 1.5814(15) ?
P2 O1 . 1.5849(12) ?
P2 N4 . 1.6904(15) ?
P3 N3 . 1.5677(15) ?
P3 O2 . 1.5872(13) ?
P3 N2 . 1.5879(14) ?
P3 N6 . 1.6869(15) ?
N4 C13 . 1.387(2) ?
N4 C19 . 1.400(2) ?
N5 C13 . 1.300(2) ?
N5 C14 . 1.397(2) ?
N6 C26 . 1.389(2) ?
N6 C32 . 1.402(2) ?
N7 C26 . 1.293(2) ?
N7 C27 . 1.393(2) ?
O1 C20 . 1.412(2) ?
O2 C33 . 1.414(2) ?
C1 C6 . 1.390(3) ?
C1 C2 . 1.395(2) ?
C2 C3 . 1.384(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.382(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.381(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.390(3) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C12 . 1.394(2) ?
C7 C8 . 1.398(2) ?
C8 C9 . 1.383(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.385(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.385(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.389(3) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C19 . 1.394(2) ?
C14 C15 . 1.399(3) ?
C15 C16 . 1.382(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.395(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.384(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.388(2) ?
C18 H18 . 0.95 ?
C20 C21 . 1.378(3) ?
C20 C25 . 1.380(3) ?
C21 C22 . 1.386(3) ?
C21 H21 . 0.95 ?
C22 C23 . 1.378(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.380(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.392(3) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C27 C28 . 1.393(2) ?
C27 C32 . 1.398(2) ?
C28 C29 . 1.378(3) ?
C28 H28 . 0.95 ?
C29 C30 . 1.401(3) ?
C29 H29 . 0.95 ?
C30 C31 . 1.383(3) ?
C30 H30 . 0.95 ?
C31 C32 . 1.386(2) ?
C31 H31 . 0.95 ?
C33 C34 . 1.376(3) ?
C33 C38 . 1.378(3) ?
C34 C35 . 1.392(3) ?
C34 H34 . 0.95 ?
C35 C36 . 1.376(3) ?
C35 H35 . 0.95 ?
C36 C37 . 1.379(4) ?
C36 H36 . 0.95 ?
C37 C38 . 1.386(3) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?

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 P1 N3 . . 115.78(7) ?
N1 P1 C7 . . 108.72(8) ?
N3 P1 C7 . . 106.99(8) ?
N1 P1 C1 . . 109.73(8) ?
N3 P1 C1 . . 106.23(8) ?
C7 P1 C1 . . 109.21(8) ?
N1 P2 N2 . . 118.57(8) ?
N1 P2 O1 . . 110.19(7) ?
N2 P2 O1 . . 110.96(7) ?
N1 P2 N4 . . 110.25(8) ?
N2 P2 N4 . . 107.74(7) ?
O1 P2 N4 . . 96.94(7) ?
N3 P3 O2 . . 111.89(7) ?
N3 P3 N2 . . 119.16(8) ?
O2 P3 N2 . . 107.72(7) ?
N3 P3 N6 . . 106.61(7) ?
O2 P3 N6 . . 99.65(7) ?
N2 P3 N6 . . 110.04(7) ?
P2 N1 P1 . . 121.04(9) ?
P2 N2 P3 . . 119.63(9) ?
P3 N3 P1 . . 120.85(9) ?
C13 N4 C19 . . 105.16(14) ?
C13 N4 P2 . . 128.38(13) ?
C19 N4 P2 . . 125.60(12) ?
C13 N5 C14 . . 104.59(15) ?
C26 N6 C32 . . 104.85(14) ?
C26 N6 P3 . . 124.53(12) ?
C32 N6 P3 . . 130.17(12) ?
C26 N7 C27 . . 104.77(15) ?
C20 O1 P2 . . 118.98(10) ?
C33 O2 P3 . . 117.70(11) ?
C6 C1 C2 . . 119.35(16) ?
C6 C1 P1 . . 120.46(13) ?
C2 C1 P1 . . 119.90(14) ?
C3 C2 C1 . . 120.44(17) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C4 C3 C2 . . 119.73(18) ?
C4 C3 H3 . . 120.1 ?
C2 C3 H3 . . 120.1 ?
C5 C4 C3 . . 120.43(18) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
C4 C5 C6 . . 120.06(18) ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C5 C6 C1 . . 119.96(17) ?
C5 C6 H6 . . 120.0 ?
C1 C6 H6 . . 120.0 ?
C12 C7 C8 . . 119.41(16) ?
C12 C7 P1 . . 121.82(13) ?
C8 C7 P1 . . 118.77(13) ?
C9 C8 C7 . . 120.28(17) ?
C9 C8 H8 . . 119.9 ?
C7 C8 H8 . . 119.9 ?
C8 C9 C10 . . 120.05(17) ?
C8 C9 H9 . . 120.0 ?
C10 C9 H9 . . 120.0 ?
C11 C10 C9 . . 120.10(17) ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C10 C11 C12 . . 120.26(17) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C11 C12 C7 . . 119.90(16) ?
C11 C12 H12 . . 120.0 ?
C7 C12 H12 . . 120.0 ?
N5 C13 N4 . . 114.28(17) ?
N5 C13 H13 . . 122.9 ?
N4 C13 H13 . . 122.9 ?
C19 C14 N5 . . 110.50(16) ?
C19 C14 C15 . . 119.57(17) ?
N5 C14 C15 . . 129.93(17) ?
C16 C15 C14 . . 117.78(17) ?
C16 C15 H15 . . 121.1 ?
C14 C15 H15 . . 121.1 ?
C15 C16 C17 . . 121.64(17) ?
C15 C16 H16 . . 119.2 ?
C17 C16 H16 . . 119.2 ?
C18 C17 C16 . . 121.50(18) ?
C18 C17 H17 . . 119.3 ?
C16 C17 H17 . . 119.3 ?
C17 C18 C19 . . 116.42(17) ?
C17 C18 H18 . . 121.8 ?
C19 C18 H18 . . 121.8 ?
C18 C19 C14 . . 123.10(16) ?
C18 C19 N4 . . 131.44(16) ?
C14 C19 N4 . . 105.45(15) ?
C21 C20 C25 . . 122.59(17) ?
C21 C20 O1 . . 119.74(16) ?
C25 C20 O1 . . 117.60(17) ?
C20 C21 C22 . . 118.56(19) ?
C20 C21 H21 . . 120.7 ?
C22 C21 H21 . . 120.7 ?
C23 C22 C21 . . 120.0(2) ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C22 C23 C24 . . 120.7(2) ?
C22 C23 H23 . . 119.6 ?
C24 C23 H23 . . 119.6 ?
C23 C24 C25 . . 120.2(2) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
C20 C25 C24 . . 117.9(2) ?
C20 C25 H25 . . 121.0 ?
C24 C25 H25 . . 121.0 ?
N7 C26 N6 . . 114.55(16) ?
N7 C26 H26 . . 122.7 ?
N6 C26 H26 . . 122.7 ?
N7 C27 C28 . . 129.39(16) ?
N7 C27 C32 . . 110.47(15) ?
C28 C27 C32 . . 120.13(16) ?
C29 C28 C27 . . 117.81(17) ?
C29 C28 H28 . . 121.1 ?
C27 C28 H28 . . 121.1 ?
C28 C29 C30 . . 121.33(17) ?
C28 C29 H29 . . 119.3 ?
C30 C29 H29 . . 119.3 ?
C31 C30 C29 . . 121.67(17) ?
C31 C30 H30 . . 119.2 ?
C29 C30 H30 . . 119.2 ?
C30 C31 C32 . . 116.50(17) ?
C30 C31 H31 . . 121.8 ?
C32 C31 H31 . . 121.8 ?
C31 C32 C27 . . 122.56(16) ?
C31 C32 N6 . . 132.09(16) ?
C27 C32 N6 . . 105.35(15) ?
C34 C33 C38 . . 122.44(18) ?
C34 C33 O2 . . 120.09(17) ?
C38 C33 O2 . . 117.46(17) ?
C33 C34 C35 . . 118.1(2) ?
C33 C34 H34 . . 121.0 ?
C35 C34 H34 . . 121.0 ?
C36 C35 C34 . . 120.5(2) ?
C36 C35 H35 . . 119.7 ?
C34 C35 H35 . . 119.7 ?
C35 C36 C37 . . 120.1(2) ?
C35 C36 H36 . . 119.9 ?
C37 C36 H36 . . 119.9 ?
C36 C37 C38 . . 120.5(2) ?
C36 C37 H37 . . 119.8 ?
C38 C37 H37 . . 119.8 ?
C33 C38 C37 . . 118.3(2) ?
C33 C38 H38 . . 120.8 ?
C37 C38 H38 . . 120.8 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 P2 N1 P1 . . . . -18.47(14) ?
O1 P2 N1 P1 . . . . -147.83(9) ?
N4 P2 N1 P1 . . . . 106.34(10) ?
N3 P1 N1 P2 . . . . 20.43(13) ?
C7 P1 N1 P2 . . . . 140.84(10) ?
C1 P1 N1 P2 . . . . -99.77(11) ?
N1 P2 N2 P3 . . . . -0.95(13) ?
O1 P2 N2 P3 . . . . 128.06(9) ?
N4 P2 N2 P3 . . . . -126.97(10) ?
N3 P3 N2 P2 . . . . 17.54(13) ?
O2 P3 N2 P2 . . . . 146.34(9) ?
N6 P3 N2 P2 . . . . -105.97(10) ?
O2 P3 N3 P1 . . . . -142.02(9) ?
N2 P3 N3 P1 . . . . -15.15(14) ?
N6 P3 N3 P1 . . . . 110.02(10) ?
N1 P1 N3 P3 . . . . -3.40(14) ?
C7 P1 N3 P3 . . . . -124.75(10) ?
C1 P1 N3 P3 . . . . 118.68(11) ?
N1 P2 N4 C13 . . . . -114.85(16) ?
N2 P2 N4 C13 . . . . 15.94(18) ?
O1 P2 N4 C13 . . . . 130.60(16) ?
N1 P2 N4 C19 . . . . 52.92(15) ?
N2 P2 N4 C19 . . . . -176.29(13) ?
O1 P2 N4 C19 . . . . -61.63(15) ?
N3 P3 N6 C26 . . . . 4.33(16) ?
O2 P3 N6 C26 . . . . -112.12(15) ?
N2 P3 N6 C26 . . . . 134.88(14) ?
N3 P3 N6 C32 . . . . -166.79(15) ?
O2 P3 N6 C32 . . . . 76.76(16) ?
N2 P3 N6 C32 . . . . -36.24(18) ?
N1 P2 O1 C20 . . . . 69.26(14) ?
N2 P2 O1 C20 . . . . -64.10(14) ?
N4 P2 O1 C20 . . . . -176.15(13) ?
N3 P3 O2 C33 . . . . 77.30(13) ?
N2 P3 O2 C33 . . . . -55.52(13) ?
N6 P3 O2 C33 . . . . -170.31(12) ?
N1 P1 C1 C6 . . . . 2.33(18) ?
N3 P1 C1 C6 . . . . -123.52(15) ?
C7 P1 C1 C6 . . . . 121.41(15) ?
N1 P1 C1 C2 . . . . 176.08(14) ?
N3 P1 C1 C2 . . . . 50.23(16) ?
C7 P1 C1 C2 . . . . -64.84(17) ?
C6 C1 C2 C3 . . . . 1.1(3) ?
P1 C1 C2 C3 . . . . -172.74(15) ?
C1 C2 C3 C4 . . . . 0.6(3) ?
C2 C3 C4 C5 . . . . -1.7(3) ?
C3 C4 C5 C6 . . . . 1.2(3) ?
C4 C5 C6 C1 . . . . 0.5(3) ?
C2 C1 C6 C5 . . . . -1.6(3) ?
P1 C1 C6 C5 . . . . 172.21(15) ?
N1 P1 C7 C12 . . . . 22.11(16) ?
N3 P1 C7 C12 . . . . 147.82(14) ?
C1 P1 C7 C12 . . . . -97.60(15) ?
N1 P1 C7 C8 . . . . -158.60(13) ?
N3 P1 C7 C8 . . . . -32.88(16) ?
C1 P1 C7 C8 . . . . 81.70(15) ?
C12 C7 C8 C9 . . . . 0.6(3) ?
P1 C7 C8 C9 . . . . -178.68(14) ?
C7 C8 C9 C10 . . . . -0.7(3) ?
C8 C9 C10 C11 . . . . 0.0(3) ?
C9 C10 C11 C12 . . . . 0.8(3) ?
C10 C11 C12 C7 . . . . -0.9(3) ?
C8 C7 C12 C11 . . . . 0.1(3) ?
P1 C7 C12 C11 . . . . 179.43(14) ?
C14 N5 C13 N4 . . . . -0.8(2) ?
C19 N4 C13 N5 . . . . 1.3(2) ?
P2 N4 C13 N5 . . . . 170.98(14) ?
C13 N5 C14 C19 . . . . 0.0(2) ?
C13 N5 C14 C15 . . . . 179.57(19) ?
C19 C14 C15 C16 . . . . -0.6(3) ?
N5 C14 C15 C16 . . . . 179.86(18) ?
C14 C15 C16 C17 . . . . 0.2(3) ?
C15 C16 C17 C18 . . . . 0.0(3) ?
C16 C17 C18 C19 . . . . 0.3(3) ?
C17 C18 C19 C14 . . . . -0.7(3) ?
C17 C18 C19 N4 . . . . 178.97(17) ?
N5 C14 C19 C18 . . . . -179.47(16) ?
C15 C14 C19 C18 . . . . 0.9(3) ?
N5 C14 C19 N4 . . . . 0.8(2) ?
C15 C14 C19 N4 . . . . -178.88(16) ?
C13 N4 C19 C18 . . . . 179.13(19) ?
P2 N4 C19 C18 . . . . 9.0(3) ?
C13 N4 C19 C14 . . . . -1.15(18) ?
P2 N4 C19 C14 . . . . -171.25(12) ?
P2 O1 C20 C21 . . . . -74.09(18) ?
P2 O1 C20 C25 . . . . 108.87(16) ?
C25 C20 C21 C22 . . . . 0.4(3) ?
O1 C20 C21 C22 . . . . -176.49(16) ?
C20 C21 C22 C23 . . . . -0.7(3) ?
C21 C22 C23 C24 . . . . 0.6(3) ?
C22 C23 C24 C25 . . . . -0.2(3) ?
C21 C20 C25 C24 . . . . 0.0(3) ?
O1 C20 C25 C24 . . . . 176.94(16) ?
C23 C24 C25 C20 . . . . -0.1(3) ?
C27 N7 C26 N6 . . . . 0.4(2) ?
C32 N6 C26 N7 . . . . -0.2(2) ?
P3 N6 C26 N7 . . . . -173.20(14) ?
C26 N7 C27 C28 . . . . 179.85(19) ?
C26 N7 C27 C32 . . . . -0.4(2) ?
N7 C27 C28 C29 . . . . -179.70(18) ?
C32 C27 C28 C29 . . . . 0.6(3) ?
C27 C28 C29 C30 . . . . 0.0(3) ?
C28 C29 C30 C31 . . . . -0.5(3) ?
C29 C30 C31 C32 . . . . 0.5(3) ?
C30 C31 C32 C27 . . . . 0.1(3) ?
C30 C31 C32 N6 . . . . 179.19(18) ?
N7 C27 C32 C31 . . . . 179.58(16) ?
C28 C27 C32 C31 . . . . -0.7(3) ?
N7 C27 C32 N6 . . . . 0.3(2) ?
C28 C27 C32 N6 . . . . -179.94(16) ?
C26 N6 C32 C31 . . . . -179.25(19) ?
P3 N6 C32 C31 . . . . -6.8(3) ?
C26 N6 C32 C27 . . . . -0.07(18) ?
P3 N6 C32 C27 . . . . 172.37(13) ?
P3 O2 C33 C34 . . . . -61.93(19) ?
P3 O2 C33 C38 . . . . 118.94(15) ?
C38 C33 C34 C35 . . . . -1.2(3) ?
O2 C33 C34 C35 . . . . 179.68(16) ?
C33 C34 C35 C36 . . . . 1.7(3) ?
C34 C35 C36 C37 . . . . -0.6(3) ?
C35 C36 C37 C38 . . . . -1.2(3) ?
C34 C33 C38 C37 . . . . -0.5(3) ?
O2 C33 C38 C37 . . . . 178.65(17) ?
C36 C37 C38 C33 . . . . 1.7(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_I
_database_code_depnum_ccdc_archive 'CCDC 1525901'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            cyclophosphazene
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 N7 O2 P3'
_chemical_formula_iupac          ?
_chemical_formula_weight         609.49

_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                   10.8586(14)
_cell_length_b                   16.050(2)
_cell_length_c                   17.562(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.757(4)
_cell_angle_gamma                90
_cell_volume                     2930.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.3550
_cell_measurement_theta_max      28.2288
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.339
_exptl_crystal_size_min          0.216
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264

_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   ImuS
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  multilayer

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            24599
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             5990
_reflns_number_gt                5286
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1097
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_number_reflns         5990
_refine_ls_number_parameters     379
_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)+(0.0483P)²+2.3063P] 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         0.725
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.53597(4) 0.32744(3) 0.32780(3) 0.01855(12) Uani d . . . 1 . .
P P2 0.48396(4) 0.49755(3) 0.30700(3) 0.02043(12) Uani d . . . 1 . .
P P3 0.43312(4) 0.39222(3) 0.17666(3) 0.01998(12) Uani d . . . 1 . .
N N1 0.52638(15) 0.41943(10) 0.36207(9) 0.0224(3) Uani d . . . 1 . .
N N2 0.43203(15) 0.48189(10) 0.21415(9) 0.0246(3) Uani d . . . 1 . .
N N3 0.50155(15) 0.31903(9) 0.23248(9) 0.0221(3) Uani d . . . 1 . .
N N4 0.60725(15) 0.56707(10) 0.32414(9) 0.0243(3) Uani d . . . 1 . .
N N5 0.7395(2) 0.67286(12) 0.37138(13) 0.0425(5) Uani d . . . 1 . .
N N6 0.27984(15) 0.36265(10) 0.12994(9) 0.0243(3) Uani d . . . 1 . .
N N7 0.09837(17) 0.28921(13) 0.09965(12) 0.0413(5) Uani d . . . 1 . .
O O1 0.38735(13) 0.55460(8) 0.33639(8) 0.0272(3) Uani d . . . 1 . .
O O2 0.48098(12) 0.40059(8) 0.09967(7) 0.0246(3) Uani d . . . 1 . .
C C1 0.69767(17) 0.29067(11) 0.37065(11) 0.0223(4) Uani d . . . 1 . .
C C2 0.74500(19) 0.28848(12) 0.45347(12) 0.0286(4) Uani d . . . 1 . .
H H2 0.6905 0.3022 0.4853 0.034 Uiso calc U . R 1 . .
C C3 0.8719(2) 0.26615(14) 0.48893(14) 0.0358(5) Uani d . . . 1 . .
H H3 0.9052 0.2659 0.5452 0.043 Uiso calc U . R 1 . .
C C4 0.9500(2) 0.24417(15) 0.44224(16) 0.0426(6) Uani d . . . 1 . .
H H4 1.0367 0.2284 0.4669 0.051 Uiso calc U . R 1 . .
C C5 0.9034(2) 0.24492(16) 0.36032(16) 0.0445(6) Uani d . . . 1 . .
H H5 0.9576 0.2295 0.3288 0.053 Uiso calc U . R 1 . .
C C6 0.7762(2) 0.26859(14) 0.32417(13) 0.0327(5) Uani d . . . 1 . .
H H6 0.7435 0.2695 0.2678 0.039 Uiso calc U . R 1 . .
C C7 0.42967(17) 0.26133(11) 0.36307(11) 0.0210(4) Uani d . . . 1 . .
C C8 0.39928(19) 0.18161(12) 0.33048(11) 0.0272(4) Uani d . . . 1 . .
H H8 0.4383 0.1613 0.2922 0.033 Uiso calc U . R 1 . .
C C9 0.3120(2) 0.13246(13) 0.35428(13) 0.0318(5) Uani d . . . 1 . .
H H9 0.2897 0.079 0.3313 0.038 Uiso calc U . R 1 . .
C C10 0.25726(19) 0.16136(14) 0.41172(13) 0.0324(5) Uani d . . . 1 . .
H H10 0.1974 0.1275 0.4278 0.039 Uiso calc U . R 1 . .
C C11 0.28924(19) 0.23893(13) 0.44554(13) 0.0313(4) Uani d . . . 1 . .
H H11 0.2531 0.258 0.4856 0.038 Uiso calc U . R 1 . .
C C12 0.37465(18) 0.28912(12) 0.42059(12) 0.0261(4) Uani d . . . 1 . .
H H12 0.3955 0.3429 0.4432 0.031 Uiso calc U . R 1 . .
C C13 0.28925(18) 0.51835(12) 0.36363(12) 0.0258(4) Uani d . . . 1 . .
C C14 0.2995(2) 0.52586(15) 0.44343(13) 0.0361(5) Uani d . . . 1 . .
H H14 0.3718 0.5527 0.4785 0.043 Uiso calc U . R 1 . .
C C15 0.2029(3) 0.49379(16) 0.47159(15) 0.0460(6) Uani d . . . 1 . .
H H15 0.2083 0.4993 0.5263 0.055 Uiso calc U . R 1 . .
C C16 0.0988(3) 0.45383(17) 0.42078(17) 0.0494(6) Uani d . . . 1 . .
H H16 0.0326 0.4319 0.4405 0.059 Uiso calc U . R 1 . .
C C17 0.0910(2) 0.44577(17) 0.34104(16) 0.0482(6) Uani d . . . 1 . .
H H17 0.0194 0.4182 0.3061 0.058 Uiso calc U . R 1 . .
C C18 0.1872(2) 0.47781(15) 0.31183(13) 0.0361(5) Uani d . . . 1 . .
H H18 0.1827 0.4719 0.2573 0.043 Uiso calc U . R 1 . .
C C19 0.6234(2) 0.64274(13) 0.36158(13) 0.0330(5) Uani d . . . 1 . .
H H19 0.5583 0.6703 0.3785 0.04 Uiso calc U . R 1 . .
C C20 0.8020(2) 0.61409(14) 0.33848(14) 0.0364(5) Uani d . . . 1 . .
H H20 0.8883 0.6187 0.3367 0.044 Uiso calc U . R 1 . .
C C21 0.72381(19) 0.54967(13) 0.30933(12) 0.0306(4) Uani d . . . 1 . .
H H21 0.7441 0.5017 0.2837 0.037 Uiso calc U . R 1 . .
C C22 0.60628(18) 0.43216(12) 0.10847(10) 0.0227(4) Uani d . . . 1 . .
C C23 0.6226(2) 0.51629(13) 0.09960(12) 0.0296(4) Uani d . . . 1 . .
H H23 0.5513 0.5533 0.0886 0.035 Uiso calc U . R 1 . .
C C24 0.7456(2) 0.54584(14) 0.10712(14) 0.0369(5) Uani d . . . 1 . .
H H24 0.759 0.6037 0.1015 0.044 Uiso calc U . R 1 . .
C C25 0.8488(2) 0.49140(16) 0.12286(14) 0.0399(5) Uani d . . . 1 . .
H H25 0.933 0.512 0.1285 0.048 Uiso calc U . R 1 . .
C C26 0.8293(2) 0.40697(16) 0.13035(14) 0.0381(5) Uani d . . . 1 . .
H H26 0.9001 0.3696 0.1405 0.046 Uiso calc U . R 1 . .
C C27 0.7071(2) 0.37667(13) 0.12309(12) 0.0293(4) Uani d . . . 1 . .
H H27 0.6931 0.3188 0.1281 0.035 Uiso calc U . R 1 . .
C C28 0.2169(2) 0.29322(15) 0.14493(13) 0.0342(5) Uani d . . . 1 . .
H H28 0.2553 0.2526 0.1839 0.041 Uiso calc U . R 1 . .
C C29 0.08225(19) 0.35938(15) 0.05242(13) 0.0344(5) Uani d . . . 1 . .
H H29 0.0049 0.3735 0.0129 0.041 Uiso calc U . R 1 . .
C C30 0.19087(19) 0.40528(14) 0.06990(12) 0.0302(4) Uani d . . . 1 . .
H H30 0.2038 0.4564 0.046 0.036 Uiso calc U . R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 N1 . 1.6091(16) ?
P1 N3 . 1.6122(16) ?
P1 C1 . 1.7988(18) ?
P1 C7 . 1.8039(19) ?
P2 N1 . 1.5693(16) ?
P2 N2 . 1.5841(16) ?
P2 O1 . 1.5867(14) ?
P2 N4 . 1.7016(16) ?
P3 N3 . 1.5725(16) ?
P3 N2 . 1.5841(16) ?
P3 O2 . 1.5879(14) ?
P3 N6 . 1.6975(16) ?
N4 C19 . 1.368(2) ?
N4 C21 . 1.392(3) ?
N5 C19 . 1.315(3) ?
N5 C20 . 1.382(3) ?
N6 C28 . 1.372(3) ?
N6 C30 . 1.388(2) ?
N7 C28 . 1.305(3) ?
N7 C29 . 1.380(3) ?
O1 C13 . 1.413(2) ?
O2 C22 . 1.418(2) ?
C1 C6 . 1.386(3) ?
C1 C2 . 1.396(3) ?
C2 C3 . 1.385(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.385(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.381(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.397(3) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C12 . 1.387(3) ?
C7 C8 . 1.402(3) ?
C8 C9 . 1.387(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.390(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.380(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.391(3) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C18 . 1.378(3) ?
C13 C14 . 1.379(3) ?
C14 C15 . 1.381(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.380(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.385(4) ?
C16 H16 . 0.95 ?
C17 C18 . 1.388(3) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C21 . 1.342(3) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 C23 . 1.377(3) ?
C22 C27 . 1.377(3) ?
C23 C24 . 1.387(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.385(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.384(3) ?
C25 H25 . 0.95 ?
C26 C27 . 1.384(3) ?
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.349(3) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?

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 P1 N3 . . 116.40(8) ?
N1 P1 C1 . . 107.77(8) ?
N3 P1 C1 . . 108.25(9) ?
N1 P1 C7 . . 107.12(8) ?
N3 P1 C7 . . 109.12(8) ?
C1 P1 C7 . . 107.90(8) ?
N1 P2 N2 . . 117.50(8) ?
N1 P2 O1 . . 111.39(8) ?
N2 P2 O1 . . 110.72(8) ?
N1 P2 N4 . . 109.80(8) ?
N2 P2 N4 . . 108.33(8) ?
O1 P2 N4 . . 97.14(8) ?
N3 P3 N2 . . 118.58(8) ?
N3 P3 O2 . . 112.46(8) ?
N2 P3 O2 . . 108.70(8) ?
N3 P3 N6 . . 108.28(8) ?
N2 P3 N6 . . 109.34(8) ?
O2 P3 N6 . . 97.36(7) ?
P2 N1 P1 . . 122.80(10) ?
P3 N2 P2 . . 121.92(10) ?
P3 N3 P1 . . 120.74(10) ?
C19 N4 C21 . . 105.72(16) ?
C19 N4 P2 . . 130.70(15) ?
C21 N4 P2 . . 123.15(14) ?
C19 N5 C20 . . 105.20(18) ?
C28 N6 C30 . . 105.67(16) ?
C28 N6 P3 . . 127.42(14) ?
C30 N6 P3 . . 126.89(14) ?
C28 N7 C29 . . 104.95(18) ?
C13 O1 P2 . . 120.41(12) ?
C22 O2 P3 . . 118.47(11) ?
C6 C1 C2 . . 120.20(17) ?
C6 C1 P1 . . 121.98(15) ?
C2 C1 P1 . . 117.76(14) ?
C3 C2 C1 . . 119.6(2) ?
C3 C2 H2 . . 120.2 ?
C1 C2 H2 . . 120.2 ?
C4 C3 C2 . . 120.0(2) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C5 C4 C3 . . 120.8(2) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
C4 C5 C6 . . 119.5(2) ?
C4 C5 H5 . . 120.2 ?
C6 C5 H5 . . 120.2 ?
C1 C6 C5 . . 119.9(2) ?
C1 C6 H6 . . 120.1 ?
C5 C6 H6 . . 120.1 ?
C12 C7 C8 . . 119.39(18) ?
C12 C7 P1 . . 120.90(14) ?
C8 C7 P1 . . 119.69(14) ?
C9 C8 C7 . . 119.81(18) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C8 C9 C10 . . 120.09(19) ?
C8 C9 H9 . . 120.0 ?
C10 C9 H9 . . 120.0 ?
C11 C10 C9 . . 120.40(19) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C10 C11 C12 . . 119.66(19) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
C7 C12 C11 . . 120.62(18) ?
C7 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C18 C13 C14 . . 121.7(2) ?
C18 C13 O1 . . 120.83(18) ?
C14 C13 O1 . . 117.43(18) ?
C13 C14 C15 . . 119.0(2) ?
C13 C14 H14 . . 120.5 ?
C15 C14 H14 . . 120.5 ?
C16 C15 C14 . . 120.5(2) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C15 C16 C17 . . 119.8(2) ?
C15 C16 H16 . . 120.1 ?
C17 C16 H16 . . 120.1 ?
C16 C17 C18 . . 120.4(2) ?
C16 C17 H17 . . 119.8 ?
C18 C17 H17 . . 119.8 ?
C13 C18 C17 . . 118.6(2) ?
C13 C18 H18 . . 120.7 ?
C17 C18 H18 . . 120.7 ?
N5 C19 N4 . . 111.97(19) ?
N5 C19 H19 . . 124.0 ?
N4 C19 H19 . . 124.0 ?
C21 C20 N5 . . 110.66(19) ?
C21 C20 H20 . . 124.7 ?
N5 C20 H20 . . 124.7 ?
C20 C21 N4 . . 106.45(18) ?
C20 C21 H21 . . 126.8 ?
N4 C21 H21 . . 126.8 ?
C23 C22 C27 . . 122.27(19) ?
C23 C22 O2 . . 119.28(17) ?
C27 C22 O2 . . 118.41(17) ?
C22 C23 C24 . . 118.5(2) ?
C22 C23 H23 . . 120.8 ?
C24 C23 H23 . . 120.8 ?
C25 C24 C23 . . 120.3(2) ?
C25 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C26 C25 C24 . . 120.0(2) ?
C26 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
C25 C26 C27 . . 120.3(2) ?
C25 C26 H26 . . 119.8 ?
C27 C26 H26 . . 119.8 ?
C22 C27 C26 . . 118.7(2) ?
C22 C27 H27 . . 120.7 ?
C26 C27 H27 . . 120.7 ?
N7 C28 N6 . . 112.43(19) ?
N7 C28 H28 . . 123.8 ?
N6 C28 H28 . . 123.8 ?
C30 C29 N7 . . 110.97(18) ?
C30 C29 H29 . . 124.5 ?
N7 C29 H29 . . 124.5 ?
C29 C30 N6 . . 105.97(19) ?
C29 C30 H30 . . 127.0 ?
N6 C30 H30 . . 127.0 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 P2 N1 P1 . . . . 7.93(16) ?
O1 P2 N1 P1 . . . . 137.15(11) ?
N4 P2 N1 P1 . . . . -116.42(11) ?
N3 P1 N1 P2 . . . . 0.95(15) ?
C1 P1 N1 P2 . . . . 122.69(12) ?
C7 P1 N1 P2 . . . . -121.43(11) ?
N3 P3 N2 P2 . . . . -6.79(16) ?
O2 P3 N2 P2 . . . . -136.87(11) ?
N6 P3 N2 P2 . . . . 117.94(12) ?
N1 P2 N2 P3 . . . . -5.06(16) ?
O1 P2 N2 P3 . . . . -134.59(11) ?
N4 P2 N2 P3 . . . . 120.02(12) ?
N2 P3 N3 P1 . . . . 16.19(15) ?
O2 P3 N3 P1 . . . . 144.53(10) ?
N6 P3 N3 P1 . . . . -109.06(11) ?
N1 P1 N3 P3 . . . . -13.25(14) ?
C1 P1 N3 P3 . . . . -134.74(11) ?
C7 P1 N3 P3 . . . . 108.07(11) ?
N1 P2 N4 C19 . . . . -107.80(19) ?
N2 P2 N4 C19 . . . . 122.69(19) ?
O1 P2 N4 C19 . . . . 8.0(2) ?
N1 P2 N4 C21 . . . . 63.50(18) ?
N2 P2 N4 C21 . . . . -66.02(17) ?
O1 P2 N4 C21 . . . . 179.33(16) ?
N3 P3 N6 C28 . . . . 8.9(2) ?
N2 P3 N6 C28 . . . . -121.65(18) ?
O2 P3 N6 C28 . . . . 125.52(18) ?
N3 P3 N6 C30 . . . . -173.08(16) ?
N2 P3 N6 C30 . . . . 56.39(19) ?
O2 P3 N6 C30 . . . . -56.44(18) ?
N1 P2 O1 C13 . . . . -40.96(16) ?
N2 P2 O1 C13 . . . . 91.75(15) ?
N4 P2 O1 C13 . . . . -155.52(14) ?
N3 P3 O2 C22 . . . . -72.14(15) ?
N2 P3 O2 C22 . . . . 61.22(15) ?
N6 P3 O2 C22 . . . . 174.56(13) ?
N1 P1 C1 C6 . . . . -120.55(17) ?
N3 P1 C1 C6 . . . . 6.12(19) ?
C7 P1 C1 C6 . . . . 124.08(17) ?
N1 P1 C1 C2 . . . . 56.54(17) ?
N3 P1 C1 C2 . . . . -176.79(15) ?
C7 P1 C1 C2 . . . . -58.83(17) ?
C6 C1 C2 C3 . . . . 1.6(3) ?
P1 C1 C2 C3 . . . . -175.51(16) ?
C1 C2 C3 C4 . . . . -1.6(3) ?
C2 C3 C4 C5 . . . . 0.6(4) ?
C3 C4 C5 C6 . . . . 0.4(4) ?
C2 C1 C6 C5 . . . . -0.7(3) ?
P1 C1 C6 C5 . . . . 176.34(17) ?
C4 C5 C6 C1 . . . . -0.3(4) ?
N1 P1 C7 C12 . . . . -10.42(17) ?
N3 P1 C7 C12 . . . . -137.23(15) ?
C1 P1 C7 C12 . . . . 105.36(16) ?
N1 P1 C7 C8 . . . . 167.81(14) ?
N3 P1 C7 C8 . . . . 41.00(17) ?
C1 P1 C7 C8 . . . . -76.40(16) ?
C12 C7 C8 C9 . . . . 1.8(3) ?
P1 C7 C8 C9 . . . . -176.41(15) ?
C7 C8 C9 C10 . . . . -1.6(3) ?
C8 C9 C10 C11 . . . . -0.1(3) ?
C9 C10 C11 C12 . . . . 1.4(3) ?
C8 C7 C12 C11 . . . . -0.5(3) ?
P1 C7 C12 C11 . . . . 177.74(15) ?
C10 C11 C12 C7 . . . . -1.1(3) ?
P2 O1 C13 C18 . . . . -69.0(2) ?
P2 O1 C13 C14 . . . . 111.53(18) ?
C18 C13 C14 C15 . . . . -1.8(3) ?
O1 C13 C14 C15 . . . . 177.69(19) ?
C13 C14 C15 C16 . . . . 0.9(4) ?
C14 C15 C16 C17 . . . . 0.0(4) ?
C15 C16 C17 C18 . . . . -0.1(4) ?
C14 C13 C18 C17 . . . . 1.7(3) ?
O1 C13 C18 C17 . . . . -177.8(2) ?
C16 C17 C18 C13 . . . . -0.7(4) ?
C20 N5 C19 N4 . . . . 0.2(3) ?
C21 N4 C19 N5 . . . . -0.4(2) ?
P2 N4 C19 N5 . . . . 172.06(16) ?
C19 N5 C20 C21 . . . . 0.1(3) ?
N5 C20 C21 N4 . . . . -0.3(3) ?
C19 N4 C21 C20 . . . . 0.4(2) ?
P2 N4 C21 C20 . . . . -172.77(15) ?
P3 O2 C22 C23 . . . . -92.28(19) ?
P3 O2 C22 C27 . . . . 89.83(18) ?
C27 C22 C23 C24 . . . . -1.2(3) ?
O2 C22 C23 C24 . . . . -178.95(17) ?
C22 C23 C24 C25 . . . . 0.3(3) ?
C23 C24 C25 C26 . . . . 0.7(3) ?
C24 C25 C26 C27 . . . . -0.7(3) ?
C23 C22 C27 C26 . . . . 1.1(3) ?
O2 C22 C27 C26 . . . . 178.89(17) ?
C25 C26 C27 C22 . . . . -0.1(3) ?
C29 N7 C28 N6 . . . . 0.0(3) ?
C30 N6 C28 N7 . . . . 0.2(3) ?
P3 N6 C28 N7 . . . . 178.61(16) ?
C28 N7 C29 C30 . . . . -0.3(3) ?
N7 C29 C30 N6 . . . . 0.5(3) ?
C28 N6 C30 C29 . . . . -0.4(2) ?
P3 N6 C30 C29 . . . . -178.81(15) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C19 H19 N7 2 0.95 2.66 3.568(3) 160.6 ?
C27 H27 N5 2_645 0.95 2.45 3.318(3) 151.5 ?


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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1525898'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            cyclophosphazene
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 Cl2 N3 O2 P3'
_chemical_formula_iupac          ?
_chemical_formula_weight         546.24
_chemical_absolute_configuration unk

_chemical_melting_point          ?

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

_cell_length_a                   7.6214(2)
_cell_length_b                   17.2180(4)
_cell_length_c                   9.4330(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.3800(17)
_cell_angle_gamma                90
_cell_volume                     1236.78(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5510
_cell_measurement_theta_min      2.4636
_cell_measurement_theta_max      26.7119
_cell_measurement_temperature    120.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560

_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      120.(2)

_diffrn_source                   ImuS
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  multilayer

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            22613
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11

_refine_special_details          
;
;

_reflns_number_total             6139
_reflns_number_gt                5387
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0732
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_number_reflns         6139
_refine_ls_number_parameters     307
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+0.1478P] 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         0.307
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 2337 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.68943(10) 0.58302(5) 0.27328(8) 0.01317(17) Uani d . . . 1 . .
P P2 0.73489(11) 0.44099(5) 0.14148(9) 0.01632(18) Uani d . . . 1 . .
P P3 0.40342(11) 0.50365(5) 0.15363(9) 0.01672(19) Uani d . . . 1 . .
N N1 0.8077(3) 0.50911(16) 0.2365(3) 0.0163(6) Uani d . . . 1 . .
N N2 0.5281(3) 0.43316(17) 0.1190(3) 0.0228(6) Uani d . . . 1 . .
N N3 0.4812(3) 0.57316(16) 0.2430(3) 0.0157(6) Uani d . . . 1 . .
O O1 0.8160(3) 0.36015(13) 0.1893(2) 0.0223(6) Uani d . . . 1 . .
O O2 0.2297(3) 0.47234(14) 0.2197(2) 0.0208(5) Uani d . . . 1 . .
Cl Cl1 0.84317(11) 0.44429(6) -0.04974(8) 0.0259(2) Uani d . . . 1 . .
Cl Cl2 0.29212(11) 0.54324(6) -0.03021(9) 0.0284(2) Uani d . . . 1 . .
C C1 0.7229(4) 0.60279(19) 0.4587(3) 0.0157(7) Uani d . . . 1 . .
C C2 0.8193(4) 0.6658(2) 0.5108(4) 0.0199(7) Uani d . . . 1 . .
H H2 0.8721 0.7007 0.4472 0.024 Uiso calc U . R 1 . .
C C3 0.8382(5) 0.6776(2) 0.6569(4) 0.0257(8) Uani d . . . 1 . .
H H3 0.9046 0.7203 0.6932 0.031 Uiso calc U . R 1 . .
C C4 0.7597(5) 0.6267(2) 0.7488(4) 0.0263(8) Uani d . . . 1 . .
H H4 0.7721 0.6351 0.8483 0.032 Uiso calc U . R 1 . .
C C5 0.6635(5) 0.5639(2) 0.6970(3) 0.0233(8) Uani d . . . 1 . .
H H5 0.6093 0.5296 0.7608 0.028 Uiso calc U . R 1 . .
C C6 0.6465(4) 0.5512(2) 0.5528(3) 0.0182(7) Uani d . . . 1 . .
H H6 0.5829 0.5073 0.5173 0.022 Uiso calc U . R 1 . .
C C7 0.7611(4) 0.66502(19) 0.1738(3) 0.0174(7) Uani d . . . 1 . .
C C8 0.6384(5) 0.7201(2) 0.1258(4) 0.0225(8) Uani d . . . 1 . .
H H8 0.5195 0.7157 0.1512 0.027 Uiso calc U . R 1 . .
C C9 0.6893(5) 0.7813(2) 0.0409(4) 0.0293(9) Uani d . . . 1 . .
H H9 0.6054 0.8187 0.008 0.035 Uiso calc U . R 1 . .
C C10 0.8620(5) 0.7876(2) 0.0044(4) 0.0280(9) Uani d . . . 1 . .
H H10 0.8968 0.8292 -0.0544 0.034 Uiso calc U . R 1 . .
C C11 0.9843(5) 0.7340(2) 0.0527(4) 0.0302(9) Uani d . . . 1 . .
H H11 1.1035 0.7394 0.0286 0.036 Uiso calc U . R 1 . .
C C12 0.9347(5) 0.6725(2) 0.1358(4) 0.0232(8) Uani d . . . 1 . .
H H12 1.0194 0.6352 0.1673 0.028 Uiso calc U . R 1 . .
C C13 0.7744(4) 0.3234(2) 0.3176(4) 0.0192(7) Uani d . . . 1 . .
C C14 0.8319(4) 0.3541(2) 0.4454(4) 0.0220(8) Uani d . . . 1 . .
H H14 0.8911 0.4027 0.4501 0.026 Uiso calc U . R 1 . .
C C15 0.8011(5) 0.3124(2) 0.5675(4) 0.0308(9) Uani d . . . 1 . .
H H15 0.839 0.3327 0.6573 0.037 Uiso calc U . R 1 . .
C C16 0.7157(5) 0.2413(2) 0.5601(5) 0.0340(10) Uani d . . . 1 . .
H H16 0.697 0.2125 0.6439 0.041 Uiso calc U . R 1 . .
C C17 0.6581(5) 0.2131(2) 0.4296(4) 0.0318(9) Uani d . . . 1 . .
H H17 0.598 0.1648 0.4243 0.038 Uiso calc U . R 1 . .
C C18 0.6863(5) 0.2535(2) 0.3070(4) 0.0291(9) Uani d . . . 1 . .
H H18 0.6461 0.2339 0.2173 0.035 Uiso calc U . R 1 . .
C C19 0.2358(4) 0.4553(2) 0.3674(3) 0.0207(8) Uani d . . . 1 . .
C C20 0.1697(4) 0.5109(2) 0.4573(3) 0.0205(7) Uani d . . . 1 . .
H H20 0.1271 0.5593 0.4214 0.025 Uiso calc U . R 1 . .
C C21 0.1675(4) 0.4939(2) 0.6012(4) 0.0251(8) Uani d . . . 1 . .
H H21 0.1199 0.5303 0.6649 0.03 Uiso calc U . R 1 . .
C C22 0.2352(5) 0.4236(2) 0.6521(4) 0.0296(9) Uani d . . . 1 . .
H H22 0.2349 0.4124 0.7507 0.036 Uiso calc U . R 1 . .
C C23 0.3026(5) 0.3704(2) 0.5602(4) 0.0291(9) Uani d . . . 1 . .
H H23 0.3492 0.3228 0.5958 0.035 Uiso calc U . R 1 . .
C C24 0.3029(5) 0.3858(2) 0.4159(4) 0.0240(8) Uani d . . . 1 . .
H H24 0.3487 0.3491 0.352 0.029 Uiso calc U . R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 N1 . 1.606(3) ?
P1 N3 . 1.610(3) ?
P1 C1 . 1.790(3) ?
P1 C7 . 1.793(3) ?
P2 N1 . 1.564(3) ?
P2 O1 . 1.581(2) ?
P2 N2 . 1.587(3) ?
P2 Cl1 . 2.0153(12) ?
P3 N3 . 1.566(3) ?
P3 O2 . 1.581(2) ?
P3 N2 . 1.584(3) ?
P3 Cl2 . 2.0173(12) ?
O1 C13 . 1.413(4) ?
O2 C19 . 1.422(4) ?
C1 C2 . 1.388(4) ?
C1 C6 . 1.400(5) ?
C2 C3 . 1.394(5) ?
C2 H2 . 0.95 ?
C3 C4 . 1.385(5) ?
C3 H3 . 0.95 ?
C4 C5 . 1.384(5) ?
C4 H4 . 0.95 ?
C5 C6 . 1.379(4) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C12 . 1.391(5) ?
C7 C8 . 1.394(5) ?
C8 C9 . 1.388(5) ?
C8 H8 . 0.95 ?
C9 C10 . 1.379(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.375(6) ?
C10 H10 . 0.95 ?
C11 C12 . 1.380(5) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C14 . 1.372(5) ?
C13 C18 . 1.379(5) ?
C14 C15 . 1.386(5) ?
C14 H14 . 0.95 ?
C15 C16 . 1.386(6) ?
C15 H15 . 0.95 ?
C16 C17 . 1.378(6) ?
C16 H16 . 0.95 ?
C17 C18 . 1.375(6) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C24 . 1.372(5) ?
C19 C20 . 1.388(5) ?
C20 C21 . 1.390(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.393(5) ?
C21 H21 . 0.95 ?
C22 C23 . 1.375(5) ?
C22 H22 . 0.95 ?
C23 C24 . 1.387(5) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?

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 P1 N3 . . 115.86(14) ?
N1 P1 C1 . . 107.67(14) ?
N3 P1 C1 . . 107.04(14) ?
N1 P1 C7 . . 108.96(15) ?
N3 P1 C7 . . 108.05(15) ?
C1 P1 C7 . . 109.11(15) ?
N1 P2 O1 . . 111.80(13) ?
N1 P2 N2 . . 117.85(15) ?
O1 P2 N2 . . 109.73(15) ?
N1 P2 Cl1 . . 110.06(11) ?
O1 P2 Cl1 . . 96.35(10) ?
N2 P2 Cl1 . . 108.89(11) ?
N3 P3 O2 . . 110.65(13) ?
N3 P3 N2 . . 118.67(14) ?
O2 P3 N2 . . 109.85(15) ?
N3 P3 Cl2 . . 109.91(11) ?
O2 P3 Cl2 . . 97.19(9) ?
N2 P3 Cl2 . . 108.41(11) ?
P2 N1 P1 . . 121.95(15) ?
P3 N2 P2 . . 120.54(18) ?
P3 N3 P1 . . 121.64(17) ?
C13 O1 P2 . . 122.7(2) ?
C19 O2 P3 . . 117.56(18) ?
C2 C1 C6 . . 120.0(3) ?
C2 C1 P1 . . 123.1(3) ?
C6 C1 P1 . . 116.9(2) ?
C1 C2 C3 . . 119.7(3) ?
C1 C2 H2 . . 120.2 ?
C3 C2 H2 . . 120.2 ?
C4 C3 C2 . . 119.8(3) ?
C4 C3 H3 . . 120.1 ?
C2 C3 H3 . . 120.1 ?
C5 C4 C3 . . 120.6(3) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C6 C5 C4 . . 120.0(3) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C5 C6 C1 . . 120.0(3) ?
C5 C6 H6 . . 120.0 ?
C1 C6 H6 . . 120.0 ?
C12 C7 C8 . . 119.0(3) ?
C12 C7 P1 . . 121.5(3) ?
C8 C7 P1 . . 119.4(3) ?
C9 C8 C7 . . 120.3(3) ?
C9 C8 H8 . . 119.9 ?
C7 C8 H8 . . 119.9 ?
C10 C9 C8 . . 119.7(3) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C11 C10 C9 . . 120.4(3) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C10 C11 C12 . . 120.3(4) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C11 C12 C7 . . 120.3(3) ?
C11 C12 H12 . . 119.9 ?
C7 C12 H12 . . 119.9 ?
C14 C13 C18 . . 122.5(3) ?
C14 C13 O1 . . 120.3(3) ?
C18 C13 O1 . . 117.0(3) ?
C13 C14 C15 . . 118.1(3) ?
C13 C14 H14 . . 120.9 ?
C15 C14 H14 . . 120.9 ?
C14 C15 C16 . . 120.7(4) ?
C14 C15 H15 . . 119.6 ?
C16 C15 H15 . . 119.6 ?
C17 C16 C15 . . 119.2(4) ?
C17 C16 H16 . . 120.4 ?
C15 C16 H16 . . 120.4 ?
C18 C17 C16 . . 121.1(4) ?
C18 C17 H17 . . 119.4 ?
C16 C17 H17 . . 119.4 ?
C17 C18 C13 . . 118.3(4) ?
C17 C18 H18 . . 120.9 ?
C13 C18 H18 . . 120.9 ?
C24 C19 C20 . . 122.6(3) ?
C24 C19 O2 . . 120.2(3) ?
C20 C19 O2 . . 117.3(3) ?
C19 C20 C21 . . 118.1(3) ?
C19 C20 H20 . . 121.0 ?
C21 C20 H20 . . 121.0 ?
C20 C21 C22 . . 120.0(4) ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C23 C22 C21 . . 120.3(4) ?
C23 C22 H22 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
C22 C23 C24 . . 120.5(4) ?
C22 C23 H23 . . 119.8 ?
C24 C23 H23 . . 119.8 ?
C19 C24 C23 . . 118.5(4) ?
C19 C24 H24 . . 120.7 ?
C23 C24 H24 . . 120.7 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 P2 N1 P1 . . . . -146.33(17) ?
N2 P2 N1 P1 . . . . -17.8(3) ?
Cl1 P2 N1 P1 . . . . 107.83(17) ?
N3 P1 N1 P2 . . . . 15.6(2) ?
C1 P1 N1 P2 . . . . 135.32(19) ?
C7 P1 N1 P2 . . . . -106.5(2) ?
N3 P3 N2 P2 . . . . -14.3(3) ?
O2 P3 N2 P2 . . . . -142.94(18) ?
Cl2 P3 N2 P2 . . . . 111.96(18) ?
N1 P2 N2 P3 . . . . 16.9(3) ?
O1 P2 N2 P3 . . . . 146.33(19) ?
Cl1 P2 N2 P3 . . . . -109.37(18) ?
O2 P3 N3 P1 . . . . 140.67(17) ?
N2 P3 N3 P1 . . . . 12.4(3) ?
Cl2 P3 N3 P1 . . . . -113.14(16) ?
N1 P1 N3 P3 . . . . -12.7(2) ?
C1 P1 N3 P3 . . . . -132.79(19) ?
C7 P1 N3 P3 . . . . 109.8(2) ?
N1 P2 O1 C13 . . . . 69.9(3) ?
N2 P2 O1 C13 . . . . -62.8(3) ?
Cl1 P2 O1 C13 . . . . -175.5(2) ?
N3 P3 O2 C19 . . . . -50.4(3) ?
N2 P3 O2 C19 . . . . 82.5(3) ?
Cl2 P3 O2 C19 . . . . -164.9(2) ?
N1 P1 C1 C2 . . . . 107.2(3) ?
N3 P1 C1 C2 . . . . -127.6(3) ?
C7 P1 C1 C2 . . . . -10.9(3) ?
N1 P1 C1 C6 . . . . -72.8(3) ?
N3 P1 C1 C6 . . . . 52.4(3) ?
C7 P1 C1 C6 . . . . 169.1(2) ?
C6 C1 C2 C3 . . . . -0.5(5) ?
P1 C1 C2 C3 . . . . 179.5(3) ?
C1 C2 C3 C4 . . . . -0.4(5) ?
C2 C3 C4 C5 . . . . 0.4(6) ?
C3 C4 C5 C6 . . . . 0.6(6) ?
C4 C5 C6 C1 . . . . -1.5(5) ?
C2 C1 C6 C5 . . . . 1.5(5) ?
P1 C1 C6 C5 . . . . -178.5(3) ?
N1 P1 C7 C12 . . . . -29.8(3) ?
N3 P1 C7 C12 . . . . -156.5(3) ?
C1 P1 C7 C12 . . . . 87.5(3) ?
N1 P1 C7 C8 . . . . 146.1(3) ?
N3 P1 C7 C8 . . . . 19.5(3) ?
C1 P1 C7 C8 . . . . -96.6(3) ?
C12 C7 C8 C9 . . . . 0.2(5) ?
P1 C7 C8 C9 . . . . -175.8(3) ?
C7 C8 C9 C10 . . . . -0.2(5) ?
C8 C9 C10 C11 . . . . -0.6(6) ?
C9 C10 C11 C12 . . . . 1.3(6) ?
C10 C11 C12 C7 . . . . -1.2(5) ?
C8 C7 C12 C11 . . . . 0.5(5) ?
P1 C7 C12 C11 . . . . 176.4(3) ?
P2 O1 C13 C14 . . . . -69.5(4) ?
P2 O1 C13 C18 . . . . 115.1(3) ?
C18 C13 C14 C15 . . . . 0.8(5) ?
O1 C13 C14 C15 . . . . -174.4(3) ?
C13 C14 C15 C16 . . . . 0.4(5) ?
C14 C15 C16 C17 . . . . -1.2(6) ?
C15 C16 C17 C18 . . . . 0.9(6) ?
C16 C17 C18 C13 . . . . 0.2(6) ?
C14 C13 C18 C17 . . . . -1.1(5) ?
O1 C13 C18 C17 . . . . 174.2(3) ?
P3 O2 C19 C24 . . . . -81.7(3) ?
P3 O2 C19 C20 . . . . 99.1(3) ?
C24 C19 C20 C21 . . . . -1.9(5) ?
O2 C19 C20 C21 . . . . 177.3(3) ?
C19 C20 C21 C22 . . . . 1.8(5) ?
C20 C21 C22 C23 . . . . -0.7(5) ?
C21 C22 C23 C24 . . . . -0.4(6) ?
C20 C19 C24 C23 . . . . 0.8(5) ?
O2 C19 C24 C23 . . . . -178.4(3) ?
C22 C23 C24 C19 . . . . 0.4(5) ?



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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1525899'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            15gtu99_AU_Bi_cis_Cu
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H60 Cl4 Cu2 N14 O4 P6'
_chemical_formula_iupac          ?
_chemical_formula_weight         1688.08

_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                   8.6840(5)
_cell_length_b                   15.3755(9)
_cell_length_c                   31.2787(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.348(5)
_cell_angle_gamma                90
_cell_volume                     4172.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3219
_cell_measurement_theta_min      2.3473
_cell_measurement_theta_max      24.3107
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            blue-green
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1724

_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   ImuS
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  multilayer

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            29425
_diffrn_reflns_av_R_equivalents  0.1592
_diffrn_reflns_av_unetI/netI     0.1529
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37

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

_reflns_number_total             7017
_reflns_number_gt                4778
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1584
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_number_reflns         7017
_refine_ls_number_parameters     478
_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)+(0.0261P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.728
_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'
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.65238(7) 0.07428(4) -0.00489(2) 0.0246(2) Uani d . . . 1 . .
P P1 0.66772(16) -0.04889(8) 0.18324(4) 0.0222(3) Uani d . . . 1 . .
P P2 0.61284(16) 0.12682(8) 0.17129(4) 0.0226(3) Uani d . . . 1 . .
P P3 0.36965(16) 0.01613(8) 0.17690(4) 0.0215(3) Uani d . . . 1 . .
N N1 0.7279(5) 0.0489(2) 0.17662(13) 0.0231(10) Uani d . . . 1 . .
N N2 0.4385(5) 0.1114(2) 0.18264(12) 0.0226(10) Uani d . . . 1 . .
N N3 0.4833(5) -0.0624(2) 0.18107(12) 0.0240(10) Uani d . . . 1 . .
N N4 0.6159(5) 0.1616(2) 0.11959(12) 0.0236(10) Uani d . . . 1 . .
N N5 0.6018(5) 0.1333(2) 0.04937(12) 0.0212(10) Uani d . . . 1 . .
N N6 0.2774(5) 0.0099(2) 0.12775(12) 0.0219(10) Uani d . . . 1 . .
N N7 0.7259(5) 0.0150(2) -0.05735(12) 0.0250(10) Uani d . . . 1 . .
O O1 0.6734(4) 0.21193(19) 0.19432(10) 0.0275(9) Uani d . . . 1 . .
O O2 0.2252(4) 0.0075(2) 0.20542(10) 0.0250(8) Uani d . . . 1 . .
Cl Cl1 0.71666(17) 0.20527(8) -0.03515(4) 0.0325(4) Uani d . . . 1 . .
Cl Cl2 0.64096(15) -0.05832(7) 0.02956(4) 0.0268(3) Uani d . . . 1 . .
C C1 0.7443(6) -0.1174(3) 0.14342(15) 0.0227(12) Uani d . . . 1 . .
C C2 0.8894(6) -0.0998(3) 0.12776(16) 0.0283(13) Uani d . . . 1 . .
H H2 0.9458 -0.051 0.1386 0.034 Uiso calc U . R 1 . .
C C3 0.9521(7) -0.1510(3) 0.09723(18) 0.0377(15) Uani d . . . 1 . .
H H3 1.0513 -0.1382 0.0872 0.045 Uiso calc U . R 1 . .
C C4 0.8694(8) -0.2222(4) 0.08104(17) 0.0370(15) Uani d . . . 1 . .
H H4 0.9107 -0.2577 0.0594 0.044 Uiso calc U . R 1 . .
C C5 0.7278(8) -0.2405(3) 0.09662(17) 0.0360(15) Uani d . . . 1 . .
H H5 0.6722 -0.2896 0.0859 0.043 Uiso calc U . R 1 . .
C C6 0.6639(6) -0.1893(3) 0.12753(15) 0.0276(13) Uani d . . . 1 . .
H H6 0.5655 -0.2032 0.1379 0.033 Uiso calc U . R 1 . .
C C7 0.7432(6) -0.0865(3) 0.23429(16) 0.0238(12) Uani d . . . 1 . .
C C8 0.8385(6) -0.0334(3) 0.25983(16) 0.0302(13) Uani d . . . 1 . .
H H8 0.8675 0.0225 0.25 0.036 Uiso calc U . R 1 . .
C C9 0.8911(7) -0.0629(3) 0.29998(17) 0.0368(15) Uani d . . . 1 . .
H H9 0.9573 -0.0271 0.3173 0.044 Uiso calc U . R 1 . .
C C10 0.8486(7) -0.1423(3) 0.31456(16) 0.0339(14) Uani d . . . 1 . .
H H10 0.8825 -0.1611 0.3423 0.041 Uiso calc U . R 1 . .
C C11 0.7552(7) -0.1961(3) 0.28865(16) 0.0322(14) Uani d . . . 1 . .
H H11 0.7278 -0.2524 0.2983 0.039 Uiso calc U . R 1 . .
C C12 0.7028(6) -0.1674(3) 0.24886(15) 0.0266(13) Uani d . . . 1 . .
H H12 0.6382 -0.2038 0.2314 0.032 Uiso calc U . R 1 . .
C C13 0.6566(6) 0.1076(3) 0.08738(14) 0.0210(11) Uani d . . . 1 . .
H H13 0.7178 0.0569 0.0918 0.025 Uiso calc U . R 1 . .
C C14 0.5151(6) 0.2085(3) 0.05658(15) 0.0255(13) Uani d . . . 1 . .
C C15 0.4290(6) 0.2605(3) 0.02813(16) 0.0313(13) Uani d . . . 1 . .
H H15 0.4213 0.248 -0.0016 0.038 Uiso calc U . R 1 . .
C C16 0.3554(7) 0.3311(3) 0.04521(17) 0.0390(15) Uani d . . . 1 . .
H H16 0.2956 0.3678 0.0266 0.047 Uiso calc U . R 1 . .
C C17 0.3655(8) 0.3506(3) 0.08910(18) 0.0452(17) Uani d . . . 1 . .
H H17 0.3139 0.4005 0.0993 0.054 Uiso calc U . R 1 . .
C C18 0.4497(7) 0.2983(3) 0.11802(17) 0.0373(15) Uani d . . . 1 . .
H H18 0.4562 0.3099 0.1479 0.045 Uiso calc U . R 1 . .
C C19 0.5235(6) 0.2280(3) 0.09991(15) 0.0276(13) Uani d . . . 1 . .
C C20 0.7095(6) 0.2173(3) 0.23870(16) 0.0288(13) Uani d . . . 1 . .
C C21 0.6274(7) 0.1738(3) 0.26847(16) 0.0337(14) Uani d . . . 1 . .
H H21 0.5431 0.1374 0.26 0.04 Uiso calc U . R 1 . .
C C22 0.6709(7) 0.1843(4) 0.31133(17) 0.0387(15) Uani d . . . 1 . .
H H22 0.6169 0.1535 0.3323 0.046 Uiso calc U . R 1 . .
C C23 0.7882(7) 0.2374(4) 0.32397(18) 0.0428(16) Uani d . . . 1 . .
H H23 0.8152 0.2443 0.3535 0.051 Uiso calc U . R 1 . .
C C24 0.8682(7) 0.2815(4) 0.29359(19) 0.0458(17) Uani d . . . 1 . .
H H24 0.9498 0.3197 0.3021 0.055 Uiso calc U . R 1 . .
C C25 0.8292(6) 0.2699(3) 0.25036(18) 0.0376(15) Uani d . . . 1 . .
H H25 0.886 0.2986 0.2292 0.045 Uiso calc U . R 1 . .
C C26 0.6674(6) 0.0377(3) -0.09494(15) 0.0236(12) Uani d . . . 1 . .
H H26 0.5936 0.0829 -0.099 0.028 Uiso calc U . R 1 . .
C C27 0.8260(6) -0.0542(3) -0.06483(14) 0.0223(12) Uani d . . . 1 . .
C C28 0.9188(6) -0.1044(3) -0.03682(16) 0.0272(13) Uani d . . . 1 . .
H H28 0.9237 -0.0934 -0.0069 0.033 Uiso calc U . R 1 . .
C C29 1.0020(6) -0.1697(3) -0.05419(18) 0.0356(15) Uani d . . . 1 . .
H H29 1.0666 -0.2044 -0.0358 0.043 Uiso calc U . R 1 . .
C C30 0.9957(6) -0.1872(3) -0.09781(17) 0.0361(15) Uani d . . . 1 . .
H H30 1.0525 -0.235 -0.1083 0.043 Uiso calc U . R 1 . .
C C31 0.0911(6) 0.1370(3) 0.12632(16) 0.0306(13) Uani d . . . 1 . .
H H31 0.0924 0.1469 0.1563 0.037 Uiso calc U . R 1 . .
C C32 0.1757(6) 0.0715(3) 0.10850(15) 0.0209(12) Uani d . . . 1 . .
C C33 0.2460(6) 0.0273(3) 0.24995(14) 0.0256(12) Uani d . . . 1 . .
C C34 0.1740(6) 0.0993(3) 0.26525(16) 0.0301(13) Uani d . . . 1 . .
H H34 0.1134 0.1352 0.2465 0.036 Uiso calc U . R 1 . .
C C35 0.1901(7) 0.1192(3) 0.30825(17) 0.0405(15) Uani d . . . 1 . .
H H35 0.1398 0.1685 0.3195 0.049 Uiso calc U . R 1 . .
C C36 0.2819(8) 0.0655(4) 0.33483(17) 0.0498(18) Uani d . . . 1 . .
H H36 0.2954 0.0789 0.3644 0.06 Uiso calc U . R 1 . .
C C37 0.3526(8) -0.0063(4) 0.31864(18) 0.0475(17) Uani d . . . 1 . .
H H37 0.4147 -0.042 0.3371 0.057 Uiso calc U . R 1 . .
C C38 0.3348(7) -0.0276(3) 0.27568(16) 0.0351(14) Uani d . . . 1 . .
H H38 0.3818 -0.0779 0.2644 0.042 Uiso calc U . R 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
Cu1 N5 . 1.990(4) ?
Cu1 N7 . 2.004(4) ?
Cu1 Cl1 . 2.3037(14) ?
Cu1 Cl2 . 2.3102(12) ?
Cu1 Cl2 3_655 2.6426(14) ?
P1 N1 . 1.608(4) ?
P1 N3 . 1.614(4) ?
P1 C1 . 1.781(5) ?
P1 C7 . 1.797(5) ?
P2 N1 . 1.565(4) ?
P2 O1 . 1.574(3) ?
P2 N2 . 1.587(4) ?
P2 N4 . 1.704(4) ?
P3 N3 . 1.561(4) ?
P3 O2 . 1.575(4) ?
P3 N2 . 1.589(4) ?
P3 N6 . 1.707(4) ?
N4 C13 . 1.363(6) ?
N4 C19 . 1.423(6) ?
N5 C13 . 1.323(5) ?
N5 C14 . 1.403(6) ?
N6 C26 3_655 1.364(6) ?
N6 C32 . 1.412(5) ?
N7 C26 . 1.309(6) ?
N7 C27 . 1.399(6) ?
O1 C20 . 1.413(6) ?
O2 C33 . 1.430(5) ?
Cl2 Cu1 3_655 2.6427(14) ?
C1 C6 . 1.389(7) ?
C1 C2 . 1.397(7) ?
C2 C3 . 1.368(7) ?
C2 H2 . 0.95 ?
C3 C4 . 1.393(8) ?
C3 H3 . 0.95 ?
C4 C5 . 1.370(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.380(7) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C12 . 1.375(6) ?
C7 C8 . 1.391(6) ?
C8 C9 . 1.394(7) ?
C8 H8 . 0.95 ?
C9 C10 . 1.360(7) ?
C9 H9 . 0.95 ?
C10 C11 . 1.395(7) ?
C10 H10 . 0.95 ?
C11 C12 . 1.380(6) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C19 . 1.387(7) ?
C14 C15 . 1.391(6) ?
C15 C16 . 1.378(7) ?
C15 H15 . 0.95 ?
C16 C17 . 1.404(7) ?
C16 H16 . 0.95 ?
C17 C18 . 1.395(7) ?
C17 H17 . 0.95 ?
C18 C19 . 1.389(7) ?
C18 H18 . 0.95 ?
C20 C25 . 1.356(7) ?
C20 C21 . 1.370(7) ?
C21 C22 . 1.387(7) ?
C21 H21 . 0.95 ?
C22 C23 . 1.352(7) ?
C22 H22 . 0.95 ?
C23 C24 . 1.378(8) ?
C23 H23 . 0.95 ?
C24 C25 . 1.392(7) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 N6 3_655 1.364(6) ?
C26 H26 . 0.95 ?
C27 C32 3_655 1.391(6) ?
C27 C28 . 1.399(6) ?
C28 C29 . 1.363(7) ?
C28 H28 . 0.95 ?
C29 C30 . 1.389(7) ?
C29 H29 . 0.95 ?
C30 C31 3_655 1.380(7) ?
C30 H30 . 0.95 ?
C31 C32 . 1.378(7) ?
C31 C30 3_655 1.380(7) ?
C31 H31 . 0.95 ?
C32 C27 3_655 1.391(6) ?
C33 C34 . 1.366(7) ?
C33 C38 . 1.380(7) ?
C34 C35 . 1.381(7) ?
C34 H34 . 0.95 ?
C35 C36 . 1.398(8) ?
C35 H35 . 0.95 ?
C36 C37 . 1.371(8) ?
C36 H36 . 0.95 ?
C37 C38 . 1.385(7) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?

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
N5 Cu1 N7 . . 174.13(15) ?
N5 Cu1 Cl1 . . 90.99(11) ?
N7 Cu1 Cl1 . . 88.32(12) ?
N5 Cu1 Cl2 . . 89.40(11) ?
N7 Cu1 Cl2 . . 90.10(11) ?
Cl1 Cu1 Cl2 . . 168.24(6) ?
N5 Cu1 Cl2 . 3_655 92.74(11) ?
N7 Cu1 Cl2 . 3_655 93.11(12) ?
Cl1 Cu1 Cl2 . 3_655 102.01(5) ?
Cl2 Cu1 Cl2 . 3_655 89.71(4) ?
N1 P1 N3 . . 116.2(2) ?
N1 P1 C1 . . 109.3(2) ?
N3 P1 C1 . . 107.0(2) ?
N1 P1 C7 . . 107.9(2) ?
N3 P1 C7 . . 108.7(2) ?
C1 P1 C7 . . 107.3(2) ?
N1 P2 O1 . . 112.8(2) ?
N1 P2 N2 . . 118.2(2) ?
O1 P2 N2 . . 109.0(2) ?
N1 P2 N4 . . 107.8(2) ?
O1 P2 N4 . . 98.95(18) ?
N2 P2 N4 . . 108.1(2) ?
N3 P3 O2 . . 113.7(2) ?
N3 P3 N2 . . 118.0(2) ?
O2 P3 N2 . . 108.6(2) ?
N3 P3 N6 . . 107.7(2) ?
O2 P3 N6 . . 98.63(19) ?
N2 P3 N6 . . 108.30(19) ?
P2 N1 P1 . . 121.3(3) ?
P2 N2 P3 . . 118.1(3) ?
P3 N3 P1 . . 121.8(2) ?
C13 N4 C19 . . 106.0(4) ?
C13 N4 P2 . . 121.7(3) ?
C19 N4 P2 . . 127.2(4) ?
C13 N5 C14 . . 106.1(4) ?
C13 N5 Cu1 . . 123.1(3) ?
C14 N5 Cu1 . . 130.7(3) ?
C26 N6 C32 3_655 . 105.8(4) ?
C26 N6 P3 3_655 . 122.8(3) ?
C32 N6 P3 . . 127.5(3) ?
C26 N7 C27 . . 105.9(4) ?
C26 N7 Cu1 . . 119.3(3) ?
C27 N7 Cu1 . . 134.7(3) ?
C20 O1 P2 . . 123.7(3) ?
C33 O2 P3 . . 117.5(3) ?
Cu1 Cl2 Cu1 . 3_655 90.29(4) ?
C6 C1 C2 . . 118.5(5) ?
C6 C1 P1 . . 121.6(4) ?
C2 C1 P1 . . 119.9(4) ?
C3 C2 C1 . . 121.5(5) ?
C3 C2 H2 . . 119.2 ?
C1 C2 H2 . . 119.2 ?
C2 C3 C4 . . 119.5(6) ?
C2 C3 H3 . . 120.3 ?
C4 C3 H3 . . 120.3 ?
C5 C4 C3 . . 119.3(5) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
C4 C5 C6 . . 121.6(5) ?
C4 C5 H5 . . 119.2 ?
C6 C5 H5 . . 119.2 ?
C5 C6 C1 . . 119.6(5) ?
C5 C6 H6 . . 120.2 ?
C1 C6 H6 . . 120.2 ?
C12 C7 C8 . . 119.6(4) ?
C12 C7 P1 . . 119.8(3) ?
C8 C7 P1 . . 120.5(4) ?
C7 C8 C9 . . 119.4(5) ?
C7 C8 H8 . . 120.3 ?
C9 C8 H8 . . 120.3 ?
C10 C9 C8 . . 120.7(5) ?
C10 C9 H9 . . 119.6 ?
C8 C9 H9 . . 119.6 ?
C9 C10 C11 . . 119.8(4) ?
C9 C10 H10 . . 120.1 ?
C11 C10 H10 . . 120.1 ?
C12 C11 C10 . . 119.7(5) ?
C12 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
C7 C12 C11 . . 120.6(4) ?
C7 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
N5 C13 N4 . . 112.8(4) ?
N5 C13 H13 . . 123.6 ?
N4 C13 H13 . . 123.6 ?
C19 C14 C15 . . 120.5(5) ?
C19 C14 N5 . . 109.1(4) ?
C15 C14 N5 . . 130.4(5) ?
C16 C15 C14 . . 116.7(5) ?
C16 C15 H15 . . 121.6 ?
C14 C15 H15 . . 121.6 ?
C15 C16 C17 . . 122.4(5) ?
C15 C16 H16 . . 118.8 ?
C17 C16 H16 . . 118.8 ?
C18 C17 C16 . . 121.4(5) ?
C18 C17 H17 . . 119.3 ?
C16 C17 H17 . . 119.3 ?
C19 C18 C17 . . 115.0(5) ?
C19 C18 H18 . . 122.5 ?
C17 C18 H18 . . 122.5 ?
C14 C19 C18 . . 124.0(4) ?
C14 C19 N4 . . 105.9(4) ?
C18 C19 N4 . . 130.1(4) ?
C25 C20 C21 . . 121.6(5) ?
C25 C20 O1 . . 115.8(5) ?
C21 C20 O1 . . 122.6(4) ?
C20 C21 C22 . . 118.1(5) ?
C20 C21 H21 . . 121.0 ?
C22 C21 H21 . . 121.0 ?
C23 C22 C21 . . 121.7(6) ?
C23 C22 H22 . . 119.1 ?
C21 C22 H22 . . 119.1 ?
C22 C23 C24 . . 119.4(5) ?
C22 C23 H23 . . 120.3 ?
C24 C23 H23 . . 120.3 ?
C23 C24 C25 . . 119.8(5) ?
C23 C24 H24 . . 120.1 ?
C25 C24 H24 . . 120.1 ?
C20 C25 C24 . . 119.4(6) ?
C20 C25 H25 . . 120.3 ?
C24 C25 H25 . . 120.3 ?
N7 C26 N6 . 3_655 113.4(4) ?
N7 C26 H26 . . 123.3 ?
N6 C26 H26 3_655 . 123.3 ?
C32 C27 C28 3_655 . 119.5(5) ?
C32 C27 N7 3_655 . 109.1(4) ?
C28 C27 N7 . . 131.4(4) ?
C29 C28 C27 . . 117.3(5) ?
C29 C28 H28 . . 121.4 ?
C27 C28 H28 . . 121.4 ?
C28 C29 C30 . . 122.3(5) ?
C28 C29 H29 . . 118.9 ?
C30 C29 H29 . . 118.9 ?
C31 C30 C29 3_655 . 121.6(5) ?
C31 C30 H30 3_655 . 119.2 ?
C29 C30 H30 . . 119.2 ?
C32 C31 C30 . 3_655 115.7(5) ?
C32 C31 H31 . . 122.2 ?
C30 C31 H31 3_655 . 122.2 ?
C31 C32 C27 . 3_655 123.6(4) ?
C31 C32 N6 . . 130.7(4) ?
C27 C32 N6 3_655 . 105.8(4) ?
C34 C33 C38 . . 122.9(5) ?
C34 C33 O2 . . 118.2(4) ?
C38 C33 O2 . . 118.8(4) ?
C33 C34 C35 . . 119.5(5) ?
C33 C34 H34 . . 120.3 ?
C35 C34 H34 . . 120.3 ?
C34 C35 C36 . . 118.7(5) ?
C34 C35 H35 . . 120.7 ?
C36 C35 H35 . . 120.7 ?
C37 C36 C35 . . 120.6(5) ?
C37 C36 H36 . . 119.7 ?
C35 C36 H36 . . 119.7 ?
C36 C37 C38 . . 121.0(5) ?
C36 C37 H37 . . 119.5 ?
C38 C37 H37 . . 119.5 ?
C33 C38 C37 . . 117.3(5) ?
C33 C38 H38 . . 121.4 ?
C37 C38 H38 . . 121.4 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 P2 N1 P1 . . . . 142.1(3) ?
N2 P2 N1 P1 . . . . 13.3(4) ?
N4 P2 N1 P1 . . . . -109.7(3) ?
N3 P1 N1 P2 . . . . 3.7(4) ?
C1 P1 N1 P2 . . . . 125.0(3) ?
C7 P1 N1 P2 . . . . -118.6(3) ?
N1 P2 N2 P3 . . . . -29.0(3) ?
O1 P2 N2 P3 . . . . -159.6(2) ?
N4 P2 N2 P3 . . . . 93.8(3) ?
N3 P3 N2 P2 . . . . 27.4(3) ?
O2 P3 N2 P2 . . . . 158.6(2) ?
N6 P3 N2 P2 . . . . -95.2(3) ?
O2 P3 N3 P1 . . . . -139.0(3) ?
N2 P3 N3 P1 . . . . -10.1(4) ?
N6 P3 N3 P1 . . . . 112.8(3) ?
N1 P1 N3 P3 . . . . -5.3(4) ?
C1 P1 N3 P3 . . . . -127.7(3) ?
C7 P1 N3 P3 . . . . 116.6(3) ?
N1 P2 N4 C13 . . . . 25.3(4) ?
O1 P2 N4 C13 . . . . 142.9(4) ?
N2 P2 N4 C13 . . . . -103.6(4) ?
N1 P2 N4 C19 . . . . 176.5(4) ?
O1 P2 N4 C19 . . . . -65.9(4) ?
N2 P2 N4 C19 . . . . 47.6(4) ?
N3 P3 N6 C26 . . . 3_655 -19.1(5) ?
O2 P3 N6 C26 . . . 3_655 -137.5(4) ?
N2 P3 N6 C26 . . . 3_655 109.6(4) ?
N3 P3 N6 C32 . . . . -173.4(4) ?
O2 P3 N6 C32 . . . . 68.2(4) ?
N2 P3 N6 C32 . . . . -44.8(5) ?
N1 P2 O1 C20 . . . . -59.5(5) ?
N2 P2 O1 C20 . . . . 74.0(4) ?
N4 P2 O1 C20 . . . . -173.2(4) ?
N3 P3 O2 C33 . . . . 78.9(3) ?
N2 P3 O2 C33 . . . . -54.7(4) ?
N6 P3 O2 C33 . . . . -167.4(3) ?
N1 P1 C1 C6 . . . . -148.7(4) ?
N3 P1 C1 C6 . . . . -22.0(4) ?
C7 P1 C1 C6 . . . . 94.6(4) ?
N1 P1 C1 C2 . . . . 32.0(4) ?
N3 P1 C1 C2 . . . . 158.6(4) ?
C7 P1 C1 C2 . . . . -84.8(4) ?
C6 C1 C2 C3 . . . . 0.5(7) ?
P1 C1 C2 C3 . . . . 179.9(4) ?
C1 C2 C3 C4 . . . . 0.5(7) ?
C2 C3 C4 C5 . . . . -1.2(8) ?
C3 C4 C5 C6 . . . . 1.0(8) ?
C4 C5 C6 C1 . . . . 0.0(7) ?
C2 C1 C6 C5 . . . . -0.7(7) ?
P1 C1 C6 C5 . . . . 179.9(3) ?
N1 P1 C7 C12 . . . . 176.8(4) ?
N3 P1 C7 C12 . . . . 50.0(5) ?
C1 P1 C7 C12 . . . . -65.5(5) ?
N1 P1 C7 C8 . . . . -1.2(5) ?
N3 P1 C7 C8 . . . . -128.0(4) ?
C1 P1 C7 C8 . . . . 116.5(4) ?
C12 C7 C8 C9 . . . . -0.3(8) ?
P1 C7 C8 C9 . . . . 177.7(4) ?
C7 C8 C9 C10 . . . . -0.9(9) ?
C8 C9 C10 C11 . . . . 1.9(9) ?
C9 C10 C11 C12 . . . . -1.9(9) ?
C8 C7 C12 C11 . . . . 0.3(8) ?
P1 C7 C12 C11 . . . . -177.7(4) ?
C10 C11 C12 C7 . . . . 0.7(9) ?
C14 N5 C13 N4 . . . . -1.5(6) ?
Cu1 N5 C13 N4 . . . . 175.4(3) ?
C19 N4 C13 N5 . . . . 0.9(6) ?
P2 N4 C13 N5 . . . . 157.3(3) ?
C13 N5 C14 C19 . . . . 1.6(6) ?
Cu1 N5 C14 C19 . . . . -175.0(4) ?
C13 N5 C14 C15 . . . . -177.9(5) ?
Cu1 N5 C14 C15 . . . . 5.4(8) ?
C19 C14 C15 C16 . . . . 0.4(8) ?
N5 C14 C15 C16 . . . . 179.9(5) ?
C14 C15 C16 C17 . . . . 0.1(9) ?
C15 C16 C17 C18 . . . . -0.9(10) ?
C16 C17 C18 C19 . . . . 1.3(9) ?
C15 C14 C19 C18 . . . . 0.0(9) ?
N5 C14 C19 C18 . . . . -179.6(5) ?
C15 C14 C19 N4 . . . . 178.5(5) ?
N5 C14 C19 N4 . . . . -1.1(6) ?
C17 C18 C19 C14 . . . . -0.8(8) ?
C17 C18 C19 N4 . . . . -179.0(5) ?
C13 N4 C19 C14 . . . . 0.2(6) ?
P2 N4 C19 C14 . . . . -154.6(4) ?
C13 N4 C19 C18 . . . . 178.6(6) ?
P2 N4 C19 C18 . . . . 23.9(8) ?
P2 O1 C20 C25 . . . . 145.3(4) ?
P2 O1 C20 C21 . . . . -35.9(7) ?
C25 C20 C21 C22 . . . . -0.5(8) ?
O1 C20 C21 C22 . . . . -179.2(5) ?
C20 C21 C22 C23 . . . . 1.6(9) ?
C21 C22 C23 C24 . . . . -0.8(9) ?
C22 C23 C24 C25 . . . . -1.0(9) ?
C21 C20 C25 C24 . . . . -1.3(8) ?
O1 C20 C25 C24 . . . . 177.5(5) ?
C23 C24 C25 C20 . . . . 2.1(9) ?
C27 N7 C26 N6 . . . 3_655 -1.2(6) ?
Cu1 N7 C26 N6 . . . 3_655 -177.5(3) ?
C26 N7 C27 C32 . . . 3_655 0.0(6) ?
Cu1 N7 C27 C32 . . . 3_655 175.5(3) ?
C26 N7 C27 C28 . . . . -179.6(5) ?
Cu1 N7 C27 C28 . . . . -4.1(8) ?
C32 C27 C28 C29 3_655 . . . -1.1(7) ?
N7 C27 C28 C29 . . . . 178.4(5) ?
C27 C28 C29 C30 . . . . -0.5(8) ?
C28 C29 C30 C31 . . . 3_655 2.6(9) ?
C30 C31 C32 C27 3_655 . . 3_655 -1.3(8) ?
C30 C31 C32 N6 3_655 . . . 178.7(5) ?
C26 N6 C32 C31 3_655 . . . -178.3(5) ?
P3 N6 C32 C31 . . . . -20.5(8) ?
C26 N6 C32 C27 3_655 . . 3_655 1.7(5) ?
P3 N6 C32 C27 . . . 3_655 159.5(4) ?
P3 O2 C33 C34 . . . . 112.4(5) ?
P3 O2 C33 C38 . . . . -68.9(5) ?
C38 C33 C34 C35 . . . . 0.3(9) ?
O2 C33 C34 C35 . . . . 179.0(5) ?
C33 C34 C35 C36 . . . . 0.9(9) ?
C34 C35 C36 C37 . . . . -1.0(10) ?
C35 C36 C37 C38 . . . . -0.1(10) ?
C34 C33 C38 C37 . . . . -1.4(9) ?
O2 C33 C38 C37 . . . . 179.9(5) ?
C36 C37 C38 C33 . . . . 1.3(9) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C15 H15 Cl1 . 0.95 2.89 3.359(6) 112.0 ?
C21 H21 N2 . 0.95 2.58 3.234(6) 126.2 ?
C28 H28 Cl2 . 0.95 2.80 3.323(6) 115.5 ?


# SQUEEZE RESULTS
# 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 -0.044 0.500 0.000 381 96 ' '
2 -0.009 0.000 0.500 381 96 ' '
_platon_squeeze_details          ?

