# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_kv_pzome_1r_0m
_database_code_depnum_ccdc_archive 'CCDC 1419099'
_audit_update_record             
;
2015-08-17 deposited with the CCDC.
2016-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 N2 O'
_chemical_formula_sum            'C28 H22 N2 O'
_chemical_formula_weight         402.48

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '

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

_cell_length_a                   9.4128(2)
_cell_length_b                   10.2247(2)
_cell_length_c                   22.8025(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2194.58(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3562
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      20.34

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35656
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.33
_reflns_number_total             5470
_reflns_number_gt                3273
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0630P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.038(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_number_reflns         5470
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1817(2) 0.56299(16) -0.09514(7) 0.0814(5) Uani 1 1 d . . .
N1 N 0.33063(18) 1.13122(17) 0.12133(7) 0.0512(4) Uani 1 1 d . . .
N2 N 0.26576(18) 1.05800(17) 0.16355(7) 0.0540(5) Uani 1 1 d . . .
C28 C 0.1198(4) 0.5894(3) -0.15046(12) 0.0914(9) Uani 1 1 d . . .
H28A H 0.0264 0.6252 -0.1450 0.137 Uiso 1 1 calc R . .
H28B H 0.1133 0.5098 -0.1726 0.137 Uiso 1 1 calc R . .
H28C H 0.1776 0.6512 -0.1713 0.137 Uiso 1 1 calc R . .
C25 C 0.1931(2) 0.6645(2) -0.05638(10) 0.0573(6) Uani 1 1 d . . .
C24 C 0.2580(3) 0.6349(2) -0.00346(11) 0.0624(6) Uani 1 1 d . . .
H24 H 0.2914 0.5506 0.0033 0.075 Uiso 1 1 calc R . .
C23 C 0.2734(2) 0.7290(2) 0.03921(10) 0.0551(6) Uani 1 1 d . . .
H23 H 0.3162 0.7072 0.0746 0.066 Uiso 1 1 calc R . .
C22 C 0.2263(2) 0.8558(2) 0.03025(9) 0.0477(5) Uani 1 1 d . . .
C2 C 0.2528(2) 0.9569(2) 0.07511(9) 0.0498(5) Uani 1 1 d . . .
C3 C 0.3247(2) 1.07327(19) 0.06730(9) 0.0484(5) Uani 1 1 d . . .
C10 C 0.4028(2) 1.2483(2) 0.13924(9) 0.0517(5) Uani 1 1 d . . .
C11 C 0.5406(2) 1.2708(2) 0.12175(10) 0.0621(6) Uani 1 1 d . . .
H11 H 0.5869 1.2111 0.0976 0.075 Uiso 1 1 calc R . .
C12 C 0.6092(3) 1.3821(3) 0.14014(12) 0.0757(7) Uani 1 1 d . . .
H12 H 0.7022 1.3979 0.1283 0.091 Uiso 1 1 calc R . .
C13 C 0.5414(4) 1.4700(3) 0.17578(13) 0.0813(8) Uani 1 1 d . . .
H13 H 0.5887 1.5449 0.1882 0.098 Uiso 1 1 calc R . .
C26 C 0.1436(2) 0.7886(2) -0.06551(10) 0.0586(6) Uani 1 1 d . . .
H26 H 0.0989 0.8096 -0.1006 0.070 Uiso 1 1 calc R . .
C27 C 0.1602(2) 0.8835(2) -0.02247(10) 0.0562(5) Uani 1 1 d . . .
H27 H 0.1260 0.9675 -0.0292 0.067 Uiso 1 1 calc R . .
C1 C 0.2180(2) 0.9523(2) 0.13534(9) 0.0511(5) Uani 1 1 d . . .
C16 C 0.1443(2) 0.8486(2) 0.16838(9) 0.0535(5) Uani 1 1 d . . .
C21 C 0.0273(3) 0.7844(3) 0.14491(12) 0.0704(7) Uani 1 1 d . . .
H21 H -0.0067 0.8072 0.1080 0.084 Uiso 1 1 calc R . .
C20 C -0.0381(3) 0.6867(3) 0.17670(16) 0.0895(9) Uani 1 1 d . . .
H20 H -0.1156 0.6433 0.1606 0.107 Uiso 1 1 calc R . .
C19 C 0.0081(4) 0.6525(3) 0.23098(15) 0.0924(10) Uani 1 1 d . . .
H19 H -0.0384 0.5875 0.2521 0.111 Uiso 1 1 calc R . .
C18 C 0.1247(4) 0.7152(3) 0.25449(12) 0.0866(8) Uani 1 1 d . . .
H18 H 0.1580 0.6917 0.2914 0.104 Uiso 1 1 calc R . .
C17 C 0.1917(3) 0.8124(3) 0.22344(11) 0.0683(6) Uani 1 1 d . . .
H17 H 0.2700 0.8544 0.2397 0.082 Uiso 1 1 calc R . .
C14 C 0.4035(3) 1.4480(3) 0.19321(11) 0.0773(8) Uani 1 1 d . . .
H14 H 0.3574 1.5085 0.2170 0.093 Uiso 1 1 calc R . .
C15 C 0.3330(3) 1.3352(2) 0.17534(10) 0.0642(6) Uani 1 1 d . . .
H15 H 0.2404 1.3188 0.1875 0.077 Uiso 1 1 calc R . .
C4 C 0.3840(2) 1.13078(19) 0.01317(9) 0.0483(5) Uani 1 1 d . . .
C5 C 0.4655(2) 1.0537(2) -0.02386(10) 0.0549(5) Uani 1 1 d . . .
H5 H 0.4822 0.9667 -0.0142 0.066 Uiso 1 1 calc R . .
C6 C 0.5218(2) 1.1043(2) -0.07462(11) 0.0612(6) Uani 1 1 d . . .
H6 H 0.5759 1.0513 -0.0991 0.073 Uiso 1 1 calc R . .
C7 C 0.4985(2) 1.2325(2) -0.08937(10) 0.0608(6) Uani 1 1 d . . .
H7 H 0.5383 1.2671 -0.1233 0.073 Uiso 1 1 calc R . .
C8 C 0.4164(3) 1.3092(3) -0.05374(11) 0.0676(7) Uani 1 1 d . . .
H8 H 0.3992 1.3958 -0.0639 0.081 Uiso 1 1 calc R . .
C9 C 0.3586(3) 1.2591(2) -0.00275(10) 0.0607(6) Uani 1 1 d . . .
H9 H 0.3023 1.3120 0.0210 0.073 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C25 1.367(3) . ?
O1 C28 1.416(3) . ?
N1 N2 1.364(2) . ?
N1 C3 1.368(3) . ?
N1 C10 1.436(3) . ?
N2 C1 1.336(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C25 C26 1.368(3) . ?
C25 C24 1.386(3) . ?
C24 C23 1.377(3) . ?
C24 H24 0.9300 . ?
C23 C22 1.385(3) . ?
C23 H23 0.9300 . ?
C22 C27 1.383(3) . ?
C22 C2 1.475(3) . ?
C2 C3 1.380(3) . ?
C2 C1 1.413(3) . ?
C3 C4 1.477(3) . ?
C10 C11 1.376(3) . ?
C10 C15 1.378(3) . ?
C11 C12 1.374(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(4) . ?
C13 H13 0.9300 . ?
C26 C27 1.388(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C1 C16 1.474(3) . ?
C16 C17 1.383(3) . ?
C16 C21 1.389(3) . ?
C21 C20 1.379(4) . ?
C21 H21 0.9300 . ?
C20 C19 1.358(4) . ?
C20 H20 0.9300 . ?
C19 C18 1.380(4) . ?
C19 H19 0.9300 . ?
C18 C17 1.373(4) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C14 C15 1.391(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C4 C9 1.382(3) . ?
C4 C5 1.386(3) . ?
C5 C6 1.374(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.368(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 O1 C28 117.6(2) . . ?
N2 N1 C3 112.30(16) . . ?
N2 N1 C10 117.96(16) . . ?
C3 N1 C10 129.54(17) . . ?
C1 N2 N1 104.77(16) . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C25 C26 125.4(2) . . ?
O1 C25 C24 115.6(2) . . ?
C26 C25 C24 119.0(2) . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C27 C22 C23 117.6(2) . . ?
C27 C22 C2 122.35(19) . . ?
C23 C22 C2 119.96(19) . . ?
C3 C2 C1 105.53(18) . . ?
C3 C2 C22 126.67(18) . . ?
C1 C2 C22 127.70(19) . . ?
N1 C3 C2 106.09(17) . . ?
N1 C3 C4 124.37(18) . . ?
C2 C3 C4 129.53(19) . . ?
C11 C10 C15 121.0(2) . . ?
C11 C10 N1 120.2(2) . . ?
C15 C10 N1 118.83(19) . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 121.5(2) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
N2 C1 C2 111.30(19) . . ?
N2 C1 C16 119.62(19) . . ?
C2 C1 C16 129.0(2) . . ?
C17 C16 C21 118.6(2) . . ?
C17 C16 C1 120.3(2) . . ?
C21 C16 C1 121.1(2) . . ?
C20 C21 C16 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 118.8(2) . . ?
C10 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C9 C4 C5 118.4(2) . . ?
C9 C4 C3 122.13(19) . . ?
C5 C4 C3 119.47(18) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 119.5(2) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.7(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 120.3(2) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.142
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1440235'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C164 H124 N14 O17 P6'
_chemical_formula_sum            'C164 H124 N14 O17 P6'
_chemical_formula_weight         2748.59

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6054(3)
_cell_length_b                   17.2285(4)
_cell_length_c                   18.9581(5)
_cell_angle_alpha                64.2940(10)
_cell_angle_beta                 89.5010(10)
_cell_angle_gamma                80.5230(10)
_cell_volume                     3649.95(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7058
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      22.40

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46528
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         26.05
_reflns_number_total             14371
_reflns_number_gt                8647
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1653P)²+0.0832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14371
_refine_ls_number_parameters     909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.2620
_refine_ls_wR_factor_gt          0.2206
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.04486(7) 0.92852(6) 0.77412(5) 0.0446(2) Uani 1 1 d . . .
P3 P 0.17685(7) 1.01719(6) 0.81524(5) 0.0439(2) Uani 1 1 d . . .
P1 P 0.19145(7) 1.01251(6) 0.67244(5) 0.0447(2) Uani 1 1 d . . .
N3 N 0.0854(2) 0.96123(18) 0.83322(16) 0.0475(7) Uani 1 1 d . . .
N1 N 0.2285(2) 1.04287(19) 0.73373(16) 0.0497(7) Uani 1 1 d . . .
N2 N 0.1035(2) 0.95314(18) 0.69509(17) 0.0470(7) Uani 1 1 d . . .
O6 O 0.26600(18) 0.96578(15) 0.88592(14) 0.0511(6) Uani 1 1 d . . .
O4 O -0.08178(17) 0.95667(15) 0.75822(15) 0.0523(6) Uani 1 1 d . . .
O3 O 0.04595(17) 0.82650(14) 0.81626(15) 0.0522(6) Uani 1 1 d . . .
C32 C 0.5244(4) 0.7843(3) 0.7673(3) 0.0726(11) Uani 1 1 d . . .
H32 H 0.4533 0.7880 0.7516 0.087 Uiso 1 1 calc R . .
O2 O 0.29862(18) 0.96715(16) 0.65137(13) 0.0533(6) Uani 1 1 d . . .
O1 O 0.14807(18) 1.09290(16) 0.59101(14) 0.0539(6) Uani 1 1 d . . .
O5 O 0.13994(18) 1.10617(14) 0.82158(13) 0.0508(6) Uani 1 1 d . . .
C24 C 0.3520(3) 1.0076(2) 0.8882(2) 0.0519(8) Uani 1 1 d . . .
C67 C -0.6620(4) 1.6157(3) 0.5969(3) 0.0808(14) Uani 1 1 d . . .
H67 H -0.7247 1.6562 0.5893 0.097 Uiso 1 1 calc R . .
C66 C -0.6585(3) 1.5560(3) 0.5672(3) 0.0731(12) Uani 1 1 d . . .
H66 H -0.7187 1.5563 0.5390 0.088 Uiso 1 1 calc R . .
C65 C -0.5659(3) 1.4950(3) 0.5788(2) 0.0602(10) Uani 1 1 d . . .
H65 H -0.5639 1.4540 0.5591 0.072 Uiso 1 1 calc R . .
C64 C -0.4771(3) 1.4956(2) 0.6199(2) 0.0506(8) Uani 1 1 d . . .
N5 N -0.3798(2) 1.43308(18) 0.63277(19) 0.0512(7) Uani 1 1 d . . .
C78 C -0.3684(3) 1.3463(2) 0.6520(2) 0.0479(8) Uani 1 1 d . . .
C77 C -0.2598(3) 1.3146(2) 0.6585(2) 0.0469(8) Uani 1 1 d . . .
C55 C -0.2124(2) 1.2219(2) 0.6823(2) 0.0458(8) Uani 1 1 d . . .
C56 C -0.1543(3) 1.1938(2) 0.6323(2) 0.0557(9) Uani 1 1 d . . .
H56 H -0.1441 1.2344 0.5820 0.067 Uiso 1 1 calc R . .
C57 C -0.1112(3) 1.1055(2) 0.6568(2) 0.0568(9) Uani 1 1 d . . .
H57 H -0.0737 1.0870 0.6227 0.068 Uiso 1 1 calc R . .
C52 C -0.1247(2) 1.0466(2) 0.7314(2) 0.0460(8) Uani 1 1 d . . .
C25 C 0.1448(3) 0.7705(2) 0.8237(2) 0.0475(8) Uani 1 1 d . . .
C30 C 0.1529(3) 0.7220(2) 0.7824(2) 0.0555(9) Uani 1 1 d . . .
H30 H 0.0942 0.7260 0.7508 0.067 Uiso 1 1 calc R . .
C29 C 0.2486(3) 0.6667(2) 0.7876(2) 0.0568(9) Uani 1 1 d . . .
H29 H 0.2540 0.6337 0.7594 0.068 Uiso 1 1 calc R . .
C28 C 0.3367(3) 0.6601(2) 0.8346(2) 0.0539(9) Uani 1 1 d . . .
C50 C 0.4404(3) 0.6021(3) 0.8401(2) 0.0579(9) Uani 1 1 d . . .
C49 C 0.4501(3) 0.5139(3) 0.8584(2) 0.0580(9) Uani 1 1 d . . .
N7 N 0.5571(3) 0.4846(2) 0.8575(2) 0.0639(9) Uani 1 1 d . . .
C37 C 0.6118(3) 0.3971(3) 0.8761(2) 0.0634(10) Uani 1 1 d . . .
C42 C 0.5775(4) 0.3244(3) 0.9319(3) 0.0718(11) Uani 1 1 d . . .
H42 H 0.5150 0.3308 0.9567 0.086 Uiso 1 1 calc R . .
C41 C 0.6361(4) 0.2423(3) 0.9510(3) 0.0789(13) Uani 1 1 d . . .
H41 H 0.6132 0.1933 0.9891 0.095 Uiso 1 1 calc R . .
C40 C 0.7260(4) 0.2325(3) 0.9149(3) 0.0865(15) Uani 1 1 d . . .
H40 H 0.7652 0.1767 0.9285 0.104 Uiso 1 1 calc R . .
C68 C -0.5733(4) 1.6160(3) 0.6378(3) 0.0756(12) Uani 1 1 d . . .
H68 H -0.5754 1.6572 0.6575 0.091 Uiso 1 1 calc R . .
C69 C -0.4802(3) 1.5552(2) 0.6500(2) 0.0598(10) Uani 1 1 d . . .
H69 H -0.4203 1.5548 0.6785 0.072 Uiso 1 1 calc R . .
N4 N -0.2828(2) 1.45957(19) 0.62724(19) 0.0551(8) Uani 1 1 d . . .
C76 C -0.2100(3) 1.3879(2) 0.6426(2) 0.0510(8) Uani 1 1 d . . .
C54 C -0.2274(3) 1.1590(2) 0.7567(2) 0.0560(9) Uani 1 1 d . . .
H54 H -0.2683 1.1761 0.7902 0.067 Uiso 1 1 calc R . .
C53 C -0.1830(3) 1.0716(2) 0.7818(2) 0.0561(9) Uani 1 1 d . . .
H53 H -0.1926 1.0305 0.8320 0.067 Uiso 1 1 calc R . .
C27 C 0.3239(3) 0.7093(3) 0.8771(2) 0.0631(10) Uani 1 1 d . . .
H27 H 0.3815 0.7052 0.9096 0.076 Uiso 1 1 calc R . .
C26 C 0.2288(3) 0.7635(3) 0.8723(2) 0.0585(9) Uani 1 1 d . . .
H26 H 0.2216 0.7952 0.9018 0.070 Uiso 1 1 calc R . .
C51 C 0.5467(3) 0.6194(3) 0.8299(2) 0.0584(9) Uani 1 1 d . . .
N6 N 0.6157(3) 0.5486(2) 0.8403(2) 0.0681(9) Uani 1 1 d . . .
C43 C 0.3652(3) 0.4606(3) 0.8725(2) 0.0610(10) Uani 1 1 d . . .
C44 C 0.3142(4) 0.4325(4) 0.9420(3) 0.0933(15) Uani 1 1 d . . .
H44 H 0.3334 0.4472 0.9814 0.112 Uiso 1 1 calc R . .
C45 C 0.2342(5) 0.3825(5) 0.9528(4) 0.118(2) Uani 1 1 d . . .
H45 H 0.2016 0.3626 1.0001 0.141 Uiso 1 1 calc R . .
C46 C 0.2030(5) 0.3621(4) 0.8960(4) 0.1084(19) Uani 1 1 d . . .
H46 H 0.1488 0.3290 0.9042 0.130 Uiso 1 1 calc R . .
C47 C 0.2500(5) 0.3897(4) 0.8278(4) 0.1068(18) Uani 1 1 d . . .
H47 H 0.2279 0.3757 0.7887 0.128 Uiso 1 1 calc R . .
C48 C 0.3318(4) 0.4391(3) 0.8145(3) 0.0817(13) Uani 1 1 d . . .
H48 H 0.3638 0.4577 0.7670 0.098 Uiso 1 1 calc R . .
C38 C 0.7043(4) 0.3874(3) 0.8381(3) 0.0808(13) Uani 1 1 d . . .
H38 H 0.7279 0.4360 0.8000 0.097 Uiso 1 1 calc R . .
C39 C 0.7604(4) 0.3037(4) 0.8584(3) 0.0900(15) Uani 1 1 d . . .
H39 H 0.8221 0.2958 0.8333 0.108 Uiso 1 1 calc R . .
C31 C 0.5874(3) 0.7025(3) 0.8088(2) 0.0638(10) Uani 1 1 d . . .
C33 C 0.5635(4) 0.8598(3) 0.7485(3) 0.0825(13) Uani 1 1 d . . .
H33 H 0.5193 0.9139 0.7210 0.099 Uiso 1 1 calc R . .
C34 C 0.6692(5) 0.8549(4) 0.7709(3) 0.0968(16) Uani 1 1 d . . .
H34 H 0.6963 0.9059 0.7587 0.116 Uiso 1 1 calc R . .
C35 C 0.7337(5) 0.7756(4) 0.8108(4) 0.1048(18) Uani 1 1 d . . .
H35 H 0.8049 0.7726 0.8257 0.126 Uiso 1 1 calc R . .
C36 C 0.6938(4) 0.6994(4) 0.8292(3) 0.0926(15) Uani 1 1 d . . .
H36 H 0.7390 0.6455 0.8555 0.111 Uiso 1 1 calc R . .
C12 C 0.3030(3) 0.9569(3) 0.5816(2) 0.0530(9) Uani 1 1 d . . .
C11 C 0.3126(3) 0.8740(3) 0.5871(3) 0.0715(11) Uani 1 1 d . . .
H11 H 0.3110 0.8266 0.6355 0.086 Uiso 1 1 calc R . .
C10 C 0.3247(4) 0.8618(4) 0.5196(3) 0.0921(15) Uani 1 1 d . . .
H10 H 0.3319 0.8057 0.5229 0.111 Uiso 1 1 calc R . .
C9 C 0.3261(5) 0.9299(4) 0.4498(4) 0.1056(18) Uani 1 1 d . . .
H9 H 0.3337 0.9207 0.4051 0.127 Uiso 1 1 calc R . .
C8 C 0.3164(4) 1.0136(4) 0.4435(3) 0.0903(15) Uani 1 1 d . . .
H8 H 0.3180 1.0602 0.3945 0.108 Uiso 1 1 calc R . .
C7 C 0.3040(3) 1.0295(3) 0.5104(2) 0.0633(10) Uani 1 1 d . . .
C6 C 0.2912(3) 1.1191(3) 0.5043(2) 0.0689(11) Uani 1 1 d . . .
C1 C 0.2160(3) 1.1487(3) 0.5443(2) 0.0618(10) Uani 1 1 d . . .
C2 C 0.1979(4) 1.2332(3) 0.5356(3) 0.0847(14) Uani 1 1 d . . .
H2 H 0.1451 1.2513 0.5625 0.102 Uiso 1 1 calc R . .
C5 C 0.3507(5) 1.1787(4) 0.4530(3) 0.1093(19) Uani 1 1 d . . .
H5 H 0.4014 1.1622 0.4239 0.131 Uiso 1 1 calc R . .
C13 C 0.1342(3) 1.1113(2) 0.8935(2) 0.0505(8) Uani 1 1 d . . .
C14 C 0.0342(3) 1.1343(3) 0.9149(3) 0.0680(11) Uani 1 1 d . . .
H14 H -0.0273 1.1403 0.8849 0.082 Uiso 1 1 calc R . .
C15 C 0.0249(4) 1.1487(3) 0.9812(3) 0.0832(14) Uani 1 1 d . . .
H15 H -0.0428 1.1638 0.9964 0.100 Uiso 1 1 calc R . .
C16 C 0.1167(4) 1.1406(3) 1.0244(3) 0.0813(13) Uani 1 1 d . . .
H16 H 0.1113 1.1518 1.0681 0.098 Uiso 1 1 calc R . .
C17 C 0.2171(4) 1.1157(3) 1.0029(2) 0.0679(11) Uani 1 1 d . . .
H17 H 0.2785 1.1096 1.0331 0.081 Uiso 1 1 calc R . .
C18 C 0.2282(3) 1.0997(2) 0.9372(2) 0.0502(8) Uani 1 1 d . . .
C19 C 0.3345(3) 1.0720(2) 0.9155(2) 0.0533(9) Uani 1 1 d . . .
C20 C 0.4263(3) 1.1075(3) 0.9203(2) 0.0689(11) Uani 1 1 d . . .
H20 H 0.4200 1.1492 0.9395 0.083 Uiso 1 1 calc R . .
C21 C 0.5239(3) 1.0822(4) 0.8974(3) 0.0804(14) Uani 1 1 d . . .
H21 H 0.5826 1.1071 0.9009 0.096 Uiso 1 1 calc R . .
C22 C 0.5353(3) 1.0199(4) 0.8692(3) 0.0809(14) Uani 1 1 d . . .
H22 H 0.6017 1.0032 0.8534 0.097 Uiso 1 1 calc R . .
C23 C 0.4498(3) 0.9825(3) 0.8645(2) 0.0682(11) Uani 1 1 d . . .
H23 H 0.4576 0.9406 0.8454 0.082 Uiso 1 1 calc R . .
C58 C -0.4582(3) 1.2975(2) 0.6658(2) 0.0524(9) Uani 1 1 d . . .
C59 C -0.4659(3) 1.2477(3) 0.6259(3) 0.0783(13) Uani 1 1 d . . .
H59 H -0.4170 1.2465 0.5892 0.094 Uiso 1 1 calc R . .
C60 C -0.5491(4) 1.1991(4) 0.6421(4) 0.1033(19) Uani 1 1 d . . .
H60 H -0.5551 1.1648 0.6160 0.124 Uiso 1 1 calc R . .
C61 C -0.6221(4) 1.2011(3) 0.6959(4) 0.0944(17) Uani 1 1 d . . .
H61 H -0.6776 1.1689 0.7061 0.113 Uiso 1 1 calc R . .
C62 C -0.6121(3) 1.2489(3) 0.7323(3) 0.0833(15) Uani 1 1 d . . .
H62 H -0.6623 1.2506 0.7681 0.100 Uiso 1 1 calc R . .
C63 C -0.5316(3) 1.2966(3) 0.7206(2) 0.0601(10) Uani 1 1 d . . .
H63 H -0.5262 1.3282 0.7492 0.072 Uiso 1 1 calc R . .
C70 C -0.0935(3) 1.3922(2) 0.6431(2) 0.0539(9) Uani 1 1 d . . .
C71 C -0.0595(4) 1.4692(3) 0.6011(4) 0.109(2) Uani 1 1 d . . .
H71 H -0.1099 1.5198 0.5736 0.131 Uiso 1 1 calc R . .
C72 C 0.0509(4) 1.4735(4) 0.5988(4) 0.119(2) Uani 1 1 d . . .
H72 H 0.0729 1.5264 0.5683 0.143 Uiso 1 1 calc R . .
C73 C 0.1248(3) 1.4018(3) 0.6402(3) 0.0816(13) Uani 1 1 d . . .
H73 H 0.1978 1.4049 0.6390 0.098 Uiso 1 1 calc R . .
C74 C 0.0920(3) 1.3250(3) 0.6835(3) 0.0766(13) Uani 1 1 d . . .
H74 H 0.1425 1.2751 0.7129 0.092 Uiso 1 1 calc R . .
C75 C -0.0165(3) 1.3206(3) 0.6842(3) 0.0680(11) Uani 1 1 d . . .
H75 H -0.0375 1.2670 0.7136 0.082 Uiso 1 1 calc R . .
C3 C 0.2590(6) 1.2900(4) 0.4867(5) 0.123(2) Uani 1 1 d . . .
H3 H 0.2498 1.3471 0.4813 0.148 Uiso 1 1 calc R . .
C4 C 0.3326(6) 1.2634(5) 0.4464(5) 0.144(3) Uani 1 1 d . . .
H4 H 0.3729 1.3032 0.4127 0.173 Uiso 1 1 calc R . .
O7 O 0.9606(4) 0.7326(5) 0.6440(3) 0.1431(19) Uani 1 1 d . . .
O8 O 1.0756(4) 0.7432(4) 0.5565(3) 0.167(2) Uani 1 1 d . . .
C81 C 1.0194(6) 0.7767(7) 0.5873(5) 0.117(2) Uani 1 1 d . . .
C82 C 1.0030(6) 0.8706(6) 0.5706(5) 0.153(3) Uani 1 1 d . . .
H82A H 1.0479 0.8777 0.6072 0.230 Uiso 1 1 calc R . .
H82B H 0.9288 0.8903 0.5755 0.230 Uiso 1 1 calc R . .
H82C H 1.0218 0.9044 0.5182 0.230 Uiso 1 1 calc R . .
C80 C 0.9788(10) 0.6373(8) 0.6626(7) 0.201(5) Uani 1 1 d . . .
H80A H 0.9582 0.6283 0.6179 0.241 Uiso 1 1 calc R . .
H80B H 1.0531 0.6095 0.6805 0.241 Uiso 1 1 calc R . .
C79 C 0.9081(13) 0.6070(12) 0.7240(8) 0.316(10) Uani 1 1 d . . .
H79A H 0.9367 0.5476 0.7600 0.474 Uiso 1 1 calc R . .
H79B H 0.8384 0.6098 0.7021 0.474 Uiso 1 1 calc R . .
H79C H 0.9016 0.6432 0.7511 0.474 Uiso 1 1 calc R . .
O9 O 0.0000 0.5000 0.0000 0.68(3) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 N3 1.577(3) . ?
P2 O4 1.581(2) . ?
P2 O3 1.582(2) . ?
P2 N2 1.582(3) . ?
P3 N3 1.565(3) . ?
P3 N1 1.579(3) . ?
P3 O5 1.583(2) . ?
P3 O6 1.585(2) . ?
P1 N2 1.563(3) . ?
P1 N1 1.568(3) . ?
P1 O2 1.584(2) . ?
P1 O1 1.585(2) . ?
O6 C24 1.408(4) . ?
O4 C52 1.413(4) . ?
O3 C25 1.411(4) . ?
C32 C33 1.366(6) . ?
C32 C31 1.385(6) . ?
C32 H32 0.9300 . ?
O2 C12 1.409(4) . ?
O1 C1 1.400(4) . ?
O5 C13 1.404(4) . ?
C24 C23 1.376(5) . ?
C24 C19 1.401(5) . ?
C67 C66 1.366(7) . ?
C67 C68 1.369(7) . ?
C67 H67 0.9300 . ?
C66 C65 1.383(5) . ?
C66 H66 0.9300 . ?
C65 C64 1.373(5) . ?
C65 H65 0.9300 . ?
C64 C69 1.369(5) . ?
C64 N5 1.438(4) . ?
N5 C78 1.359(4) . ?
N5 N4 1.361(4) . ?
C78 C77 1.374(4) . ?
C78 C58 1.475(4) . ?
C77 C76 1.417(5) . ?
C77 C55 1.475(5) . ?
C55 C54 1.391(5) . ?
C55 C56 1.392(5) . ?
C56 C57 1.393(5) . ?
C56 H56 0.9300 . ?
C57 C52 1.368(5) . ?
C57 H57 0.9300 . ?
C52 C53 1.370(5) . ?
C25 C26 1.365(5) . ?
C25 C30 1.365(5) . ?
C30 C29 1.384(5) . ?
C30 H30 0.9300 . ?
C29 C28 1.388(5) . ?
C29 H29 0.9300 . ?
C28 C27 1.392(5) . ?
C28 C50 1.483(5) . ?
C50 C49 1.388(5) . ?
C50 C51 1.415(5) . ?
C49 N7 1.364(5) . ?
C49 C43 1.471(5) . ?
N7 N6 1.349(5) . ?
N7 C37 1.440(5) . ?
C37 C42 1.377(6) . ?
C37 C38 1.389(6) . ?
C42 C41 1.376(6) . ?
C42 H42 0.9300 . ?
C41 C40 1.344(7) . ?
C41 H41 0.9300 . ?
C40 C39 1.366(7) . ?
C40 H40 0.9300 . ?
C68 C69 1.384(5) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
N4 C76 1.330(4) . ?
C76 C70 1.483(5) . ?
C54 C53 1.383(5) . ?
C54 H54 0.9300 . ?
C53 H53 0.9300 . ?
C27 C26 1.371(5) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C51 N6 1.315(5) . ?
C51 C31 1.486(6) . ?
C43 C44 1.386(6) . ?
C43 C48 1.390(6) . ?
C44 C45 1.391(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.348(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.340(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.396(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C38 C39 1.385(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C31 C36 1.386(6) . ?
C33 C34 1.379(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.359(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C12 C11 1.370(5) . ?
C12 C7 1.388(5) . ?
C11 C10 1.389(6) . ?
C11 H11 0.9300 . ?
C10 C9 1.336(8) . ?
C10 H10 0.9300 . ?
C9 C8 1.380(7) . ?
C9 H9 0.9300 . ?
C8 C7 1.412(6) . ?
C8 H8 0.9300 . ?
C7 C6 1.477(6) . ?
C6 C1 1.378(6) . ?
C6 C5 1.392(6) . ?
C1 C2 1.372(6) . ?
C2 C3 1.364(8) . ?
C2 H2 0.9300 . ?
C5 C4 1.388(9) . ?
C5 H5 0.9300 . ?
C13 C14 1.370(5) . ?
C13 C18 1.388(5) . ?
C14 C15 1.383(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.464(5) . ?
C19 C20 1.416(5) . ?
C20 C21 1.367(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C58 C59 1.381(5) . ?
C58 C63 1.382(5) . ?
C59 C60 1.398(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.376(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.305(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.366(6) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C70 C71 1.358(6) . ?
C70 C75 1.363(5) . ?
C71 C72 1.404(6) . ?
C71 H71 0.9300 . ?
C72 C73 1.343(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.351(6) . ?
C73 H73 0.9300 . ?
C74 C75 1.382(5) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C3 C4 1.346(10) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
O7 C81 1.321(9) . ?
O7 C80 1.500(11) . ?
O8 C81 1.151(7) . ?
C81 C82 1.485(10) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C80 C79 1.424(13) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 P2 O4 109.74(14) . . ?
N3 P2 O3 110.91(14) . . ?
O4 P2 O3 96.09(12) . . ?
N3 P2 N2 116.60(14) . . ?
O4 P2 N2 111.74(15) . . ?
O3 P2 N2 109.88(14) . . ?
N3 P3 N1 118.08(15) . . ?
N3 P3 O5 112.41(14) . . ?
N1 P3 O5 105.73(14) . . ?
N3 P3 O6 106.31(14) . . ?
N1 P3 O6 111.08(14) . . ?
O5 P3 O6 102.14(12) . . ?
N2 P1 N1 118.14(15) . . ?
N2 P1 O2 111.66(14) . . ?
N1 P1 O2 105.35(14) . . ?
N2 P1 O1 105.89(14) . . ?
N1 P1 O1 111.97(15) . . ?
O2 P1 O1 102.86(13) . . ?
P3 N3 P2 122.71(17) . . ?
P1 N1 P3 121.57(17) . . ?
P1 N2 P2 122.73(17) . . ?
C24 O6 P3 117.5(2) . . ?
C52 O4 P2 117.09(19) . . ?
C25 O3 P2 117.4(2) . . ?
C33 C32 C31 122.1(5) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C12 O2 P1 121.3(2) . . ?
C1 O1 P1 121.4(2) . . ?
C13 O5 P3 123.1(2) . . ?
C23 C24 C19 123.1(4) . . ?
C23 C24 O6 118.4(3) . . ?
C19 C24 O6 118.5(3) . . ?
C66 C67 C68 120.0(4) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C66 C65 120.4(4) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C64 C65 C66 119.4(4) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C69 C64 C65 120.5(3) . . ?
C69 C64 N5 118.9(3) . . ?
C65 C64 N5 120.6(3) . . ?
C78 N5 N4 112.0(3) . . ?
C78 N5 C64 128.8(3) . . ?
N4 N5 C64 119.2(3) . . ?
N5 C78 C77 107.0(3) . . ?
N5 C78 C58 124.8(3) . . ?
C77 C78 C58 128.2(3) . . ?
C78 C77 C76 104.7(3) . . ?
C78 C77 C55 124.4(3) . . ?
C76 C77 C55 130.7(3) . . ?
C54 C55 C56 117.9(3) . . ?
C54 C55 C77 119.6(3) . . ?
C56 C55 C77 122.5(3) . . ?
C55 C56 C57 120.8(3) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C52 C57 C56 119.1(3) . . ?
C52 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C57 C52 C53 121.6(3) . . ?
C57 C52 O4 120.6(3) . . ?
C53 C52 O4 117.7(3) . . ?
C26 C25 C30 121.1(3) . . ?
C26 C25 O3 121.0(3) . . ?
C30 C25 O3 117.9(3) . . ?
C25 C30 C29 119.7(3) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C28 C27 117.5(3) . . ?
C29 C28 C50 121.3(3) . . ?
C27 C28 C50 121.1(3) . . ?
C49 C50 C51 105.1(3) . . ?
C49 C50 C28 124.1(4) . . ?
C51 C50 C28 130.9(4) . . ?
N7 C49 C50 105.9(3) . . ?
N7 C49 C43 124.9(3) . . ?
C50 C49 C43 129.2(3) . . ?
N6 N7 C49 112.0(3) . . ?
N6 N7 C37 119.1(3) . . ?
C49 N7 C37 128.8(4) . . ?
C42 C37 C38 120.1(4) . . ?
C42 C37 N7 121.9(4) . . ?
C38 C37 N7 117.9(4) . . ?
C41 C42 C37 119.9(4) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C40 C41 C42 120.4(5) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C40 C39 120.7(5) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C67 C68 C69 120.2(4) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C64 C69 C68 119.6(4) . . ?
C64 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C76 N4 N5 104.9(3) . . ?
N4 C76 C77 111.4(3) . . ?
N4 C76 C70 119.8(3) . . ?
C77 C76 C70 128.7(3) . . ?
C53 C54 C55 121.5(3) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C52 C53 C54 118.9(3) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C26 C27 C28 121.8(4) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C25 C26 C27 119.1(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
N6 C51 C50 110.9(4) . . ?
N6 C51 C31 118.9(4) . . ?
C50 C51 C31 130.1(3) . . ?
C51 N6 N7 106.1(3) . . ?
C44 C43 C48 118.0(4) . . ?
C44 C43 C49 121.6(4) . . ?
C48 C43 C49 120.3(4) . . ?
C43 C44 C45 119.8(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 121.3(6) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C47 C46 C45 119.9(6) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.9(6) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C47 120.0(5) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C39 C38 C37 118.4(5) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C40 C39 C38 120.7(5) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C32 C31 C36 117.4(4) . . ?
C32 C31 C51 123.1(4) . . ?
C36 C31 C51 119.5(4) . . ?
C32 C33 C34 119.4(5) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.3(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.8(5) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C11 C12 C7 122.3(4) . . ?
C11 C12 O2 118.3(3) . . ?
C7 C12 O2 119.4(3) . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C12 C7 C8 116.4(4) . . ?
C12 C7 C6 122.2(4) . . ?
C8 C7 C6 121.4(4) . . ?
C1 C6 C5 117.5(5) . . ?
C1 C6 C7 122.0(4) . . ?
C5 C6 C7 120.3(4) . . ?
C2 C1 C6 123.0(4) . . ?
C2 C1 O1 117.7(4) . . ?
C6 C1 O1 119.0(3) . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C5 C6 118.4(6) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C14 C13 C18 122.2(3) . . ?
C14 C13 O5 117.6(3) . . ?
C18 C13 O5 120.0(3) . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C17 117.0(3) . . ?
C13 C18 C19 121.8(3) . . ?
C17 C18 C19 121.2(3) . . ?
C24 C19 C20 115.2(3) . . ?
C24 C19 C18 121.6(3) . . ?
C20 C19 C18 123.2(3) . . ?
C21 C20 C19 121.9(4) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.2(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C59 C58 C63 119.1(4) . . ?
C59 C58 C78 119.2(4) . . ?
C63 C58 C78 121.7(3) . . ?
C58 C59 C60 118.4(5) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 H59 120.8 . . ?
C61 C60 C59 121.0(5) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C62 C61 C60 118.8(4) . . ?
C62 C61 H61 120.6 . . ?
C60 C61 H61 120.6 . . ?
C61 C62 C63 123.3(5) . . ?
C61 C62 H62 118.4 . . ?
C63 C62 H62 118.4 . . ?
C62 C63 C58 119.4(4) . . ?
C62 C63 H63 120.3 . . ?
C58 C63 H63 120.3 . . ?
C71 C70 C75 117.2(4) . . ?
C71 C70 C76 120.3(4) . . ?
C75 C70 C76 122.5(3) . . ?
C70 C71 C72 120.9(5) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C73 C72 C71 120.4(5) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 119.3(4) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 H73 120.3 . . ?
C73 C74 C75 120.0(4) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C70 C75 C74 122.1(4) . . ?
C70 C75 H75 119.0 . . ?
C74 C75 H75 119.0 . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 122.5(6) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C81 O7 C80 112.1(7) . . ?
O8 C81 O7 121.8(10) . . ?
O8 C81 C82 126.5(10) . . ?
O7 C81 C82 111.8(7) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C79 C80 O7 100.1(11) . . ?
C79 C80 H80A 111.7 . . ?
O7 C80 H80A 111.7 . . ?
C79 C80 H80B 111.7 . . ?
O7 C80 H80B 111.7 . . ?
H80A C80 H80B 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.095
