# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1568832'
_audit_update_record             
;
2017-08-13 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C28 H24 Cd N6 O4 P'
_chemical_formula_sum            'C28 H24 Cd N6 O4 P'
_chemical_formula_weight         651.90

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'
Cd Cd -0.8075 1.2024 '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           monoclinic
_symmetry_space_group_name_H-M   p21/c

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

_cell_length_a                   17.9427(8)
_cell_length_b                   26.5356(12)
_cell_length_c                   8.4262(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4620(10)
_cell_angle_gamma                90.00
_cell_volume                     3931.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9772
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1316
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            28965
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.31
_reflns_number_total             9772
_reflns_number_gt                8856
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
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
1 0.015 0.000 -0.032 800.5 114.6
2 -0.080 0.500 -0.053 800.4 116.4
_platon_squeeze_details          
;
;

_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)+(0.0361P)²+4.7373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9772
_refine_ls_number_parameters     361
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.002
_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
C1 C 0.98297(11) 0.19126(9) 0.6623(3) 0.0226(4) Uani 1 1 d . . .
H1 H 0.9561 0.1943 0.5564 0.027 Uiso 1 1 calc R . .
C2 C 1.00975(16) 0.1874(2) 0.9185(3) 0.0729(13) Uani 1 1 d U . .
H2 H 1.0047 0.1867 1.0262 0.088 Uiso 1 1 calc R . .
C3 C 1.07663(16) 0.1850(2) 0.8679(4) 0.0760(14) Uani 1 1 d U . .
H3 H 1.1249 0.1826 0.9326 0.091 Uiso 1 1 calc R . .
C4 C 1.11103(12) 0.18417(10) 0.5945(3) 0.0249(5) Uani 1 1 d . . .
C5 C 1.0849(2) 0.1967(2) 0.4297(5) 0.0236(14) Uiso 0.530(13) 1 d P A 1
C5' C 1.0819(3) 0.1713(3) 0.4280(6) 0.0239(16) Uiso 0.470(13) 1 d P A 2
C6 C 1.13444(15) 0.1826(2) 0.3251(3) 0.0714(13) Uani 1 1 d U . .
H6 H 1.1145 0.1768 0.2161 0.086 Uiso 1 1 calc R A 1
C7 C 1.21155(11) 0.17758(8) 0.3826(2) 0.0183(4) Uani 1 1 d . A .
C8 C 1.23722(12) 0.17805(9) 0.5486(3) 0.0243(4) Uani 1 1 d . . .
H8 H 1.2892 0.1760 0.5901 0.029 Uiso 1 1 calc R A .
C9 C 1.18741(12) 0.18153(9) 0.6547(3) 0.0227(4) Uani 1 1 d . A .
H9 H 1.2059 0.1821 0.7659 0.027 Uiso 1 1 calc R . .
C10 C 1.36572(11) 0.18768(8) 0.3463(2) 0.0161(4) Uani 1 1 d . A .
C11 C 1.37466(12) 0.23603(9) 0.4127(3) 0.0308(5) Uani 1 1 d . . .
H11 H 1.3331 0.2576 0.4002 0.037 Uiso 1 1 calc R . .
C12 C 1.44516(13) 0.25222(9) 0.4974(3) 0.0310(5) Uani 1 1 d . . .
H12 H 1.4506 0.2844 0.5419 0.037 Uiso 1 1 calc R . .
C13 C 1.50706(11) 0.22029(8) 0.5153(2) 0.0163(4) Uani 1 1 d . . .
C14 C 1.49914(12) 0.17218(9) 0.4507(3) 0.0260(5) Uani 1 1 d . . .
H14 H 1.5409 0.1507 0.4632 0.031 Uiso 1 1 calc R . .
C15 C 1.42856(12) 0.15618(9) 0.3673(3) 0.0256(5) Uani 1 1 d . . .
H15 H 1.4233 0.1237 0.3248 0.031 Uiso 1 1 calc R . .
C16 C 1.59635(12) 0.28399(8) 0.6718(3) 0.0215(4) Uani 1 1 d . . .
H16 H 1.5632 0.3111 0.6696 0.026 Uiso 1 1 calc R . .
C17 C 1.67116(12) 0.28266(8) 0.7435(3) 0.0217(4) Uani 1 1 d . . .
H17 H 1.6980 0.3090 0.8012 0.026 Uiso 1 1 calc R . .
C18 C 1.64489(11) 0.20964(8) 0.6340(3) 0.0204(4) Uani 1 1 d . . .
H18 H 1.6494 0.1766 0.6007 0.024 Uiso 1 1 calc R . .
C19 C 1.27608(11) 0.10123(8) 0.2111(2) 0.0177(4) Uani 1 1 d . A .
C20 C 1.28293(13) 0.08258(8) 0.0598(3) 0.0228(4) Uani 1 1 d . . .
H20 H 1.2897 0.1049 -0.0213 0.027 Uiso 1 1 calc R . .
C21 C 1.27974(14) 0.03087(8) 0.0290(3) 0.0244(4) Uani 1 1 d . . .
H21 H 1.2846 0.0185 -0.0717 0.029 Uiso 1 1 calc R . .
C22 C 1.26917(12) -0.00185(8) 0.1514(3) 0.0200(4) Uani 1 1 d . . .
C23 C 1.26514(14) 0.01601(8) 0.3050(3) 0.0241(4) Uani 1 1 d . . .
H23 H 1.2606 -0.0064 0.3875 0.029 Uiso 1 1 calc R . .
C24 C 1.26797(13) 0.06743(8) 0.3333(3) 0.0226(4) Uani 1 1 d . . .
H24 H 1.2644 0.0796 0.4351 0.027 Uiso 1 1 calc R . .
C25 C 1.21774(12) -0.08653(8) 0.1883(3) 0.0213(4) Uani 1 1 d . . .
H25 H 1.1865 -0.0767 0.2588 0.026 Uiso 1 1 calc R . .
C26 C 1.29919(14) -0.08299(9) 0.0239(3) 0.0265(5) Uani 1 1 d . . .
H26 H 1.3330 -0.0715 -0.0385 0.032 Uiso 1 1 calc R . .
C27 C 1.27621(13) -0.13125(9) 0.0383(3) 0.0256(4) Uani 1 1 d . . .
H27 H 1.2926 -0.1590 -0.0130 0.031 Uiso 1 1 calc R . .
C28 C 0.86668(11) 0.30519(8) 0.6600(2) 0.0186(4) Uani 1 1 d . . .
H28 H 0.8800 0.3371 0.6295 0.022 Uiso 1 1 calc R . .
N1 N 0.95104(10) 0.19110(8) 0.7892(2) 0.0252(4) Uani 1 1 d . . .
N2 N 1.05900(10) 0.18658(9) 0.7024(2) 0.0301(5) Uani 1 1 d . A .
N3 N 1.57923(9) 0.23695(6) 0.6026(2) 0.0163(3) Uani 1 1 d . . .
N4 N 1.70119(10) 0.23632(7) 0.7179(2) 0.0188(3) Uani 1 1 d . . .
N5 N 1.26186(10) -0.05453(7) 0.1214(2) 0.0205(3) Uani 1 1 d . . .
N6 N 1.22483(11) -0.13300(7) 0.1409(2) 0.0212(4) Uani 1 1 d . . .
O1 O 1.24638(8) 0.19489(6) 0.08153(18) 0.0195(3) Uani 1 1 d . A .
O2 O 0.84507(8) 0.27316(6) 0.55197(17) 0.0204(3) Uani 1 1 d . . .
O3 O 0.87125(10) 0.29622(7) 0.80787(19) 0.0285(4) Uani 1 1 d . . .
O4 O 0.80667(10) 0.15868(7) 0.5325(2) 0.0321(4) Uani 1 1 d . . .
Cd1 Cd 0.824609(7) 0.207929(5) 0.773473(16) 0.01419(5) Uani 1 1 d . . .
P1 P 1.27296(3) 0.168615(19) 0.23880(6) 0.01503(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.309(3) . ?
C1 N2 1.344(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.353(4) . ?
C2 N1 1.361(3) . ?
C2 H2 0.9300 . ?
C3 N2 1.367(3) . ?
C3 H3 0.9300 . ?
C4 C9 1.365(3) . ?
C4 C5 1.414(5) . ?
C4 N2 1.428(3) . ?
C4 C5' 1.437(5) . ?
C5 C6 1.421(5) . ?
C5' C6 1.433(6) . ?
C6 C7 1.379(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(3) . ?
C7 P1 1.808(2) . ?
C8 C9 1.387(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.386(3) . ?
C10 C11 1.396(3) . ?
C10 P1 1.802(2) . ?
C11 C12 1.391(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(3) . ?
C13 N3 1.426(2) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.359(3) . ?
C16 N3 1.386(3) . ?
C16 H16 0.9300 . ?
C17 N4 1.377(3) . ?
C17 H17 0.9300 . ?
C18 N4 1.318(3) . ?
C18 N3 1.364(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(3) . ?
C19 C24 1.395(3) . ?
C19 P1 1.806(2) . ?
C20 C21 1.396(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.394(3) . ?
C22 N5 1.422(3) . ?
C23 C24 1.384(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N6 1.310(3) . ?
C25 N5 1.358(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.358(3) . ?
C26 N5 1.382(3) . ?
C26 H26 0.9300 . ?
C27 N6 1.384(3) . ?
C27 H27 0.9300 . ?
C28 O2 1.249(3) . ?
C28 O3 1.255(3) . ?
C28 H28 0.9300 . ?
N1 Cd1 2.2900(18) . ?
N4 Cd1 2.2975(17) 1_655 ?
N6 Cd1 2.3486(18) 3_756 ?
O1 P1 1.4894(15) . ?
O2 Cd1 2.3561(14) 4_565 ?
O2 Cd1 2.6243(15) . ?
O3 Cd1 2.4854(17) . ?
O4 Cd1 2.3824(16) . ?
Cd1 N4 2.2975(17) 1_455 ?
Cd1 N6 2.3486(18) 3_756 ?
Cd1 O2 2.3561(14) 4_566 ?

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
N1 C1 N2 112.41(19) . . ?
N1 C1 H1 123.8 . . ?
N2 C1 H1 123.8 . . ?
C3 C2 N1 110.2(2) . . ?
C3 C2 H2 124.9 . . ?
N1 C2 H2 124.9 . . ?
C2 C3 N2 106.3(2) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C9 C4 C5 119.3(3) . . ?
C9 C4 N2 120.03(19) . . ?
C5 C4 N2 118.9(2) . . ?
C9 C4 C5' 119.6(3) . . ?
C5 C4 C5' 27.4(2) . . ?
N2 C4 C5' 118.4(3) . . ?
C4 C5 C6 114.9(4) . . ?
C6 C5' C4 112.7(4) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 C5' 120.1(3) . . ?
C5 C6 C5' 27.4(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C5' C6 H6 113.1 . . ?
C6 C7 C8 117.6(2) . . ?
C6 C7 P1 118.72(17) . . ?
C8 C7 P1 123.64(15) . . ?
C7 C8 C9 121.65(19) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 119.44(19) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C15 C10 C11 118.50(18) . . ?
C15 C10 P1 122.78(16) . . ?
C11 C10 P1 118.72(15) . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.36(18) . . ?
C12 C13 N3 119.61(18) . . ?
C14 C13 N3 120.03(18) . . ?
C13 C14 C15 119.59(19) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 121.2(2) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 N3 106.28(18) . . ?
C17 C16 H16 126.9 . . ?
N3 C16 H16 126.9 . . ?
C16 C17 N4 109.66(19) . . ?
C16 C17 H17 125.2 . . ?
N4 C17 H17 125.2 . . ?
N4 C18 N3 111.06(18) . . ?
N4 C18 H18 124.5 . . ?
N3 C18 H18 124.5 . . ?
C20 C19 C24 119.19(19) . . ?
C20 C19 P1 118.69(16) . . ?
C24 C19 P1 122.05(16) . . ?
C19 C20 C21 120.74(19) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 118.9(2) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 121.1(2) . . ?
C21 C22 N5 120.24(19) . . ?
C23 C22 N5 118.65(19) . . ?
C24 C23 C22 119.2(2) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C19 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
N6 C25 N5 111.20(19) . . ?
N6 C25 H25 124.4 . . ?
N5 C25 H25 124.4 . . ?
C27 C26 N5 105.70(19) . . ?
C27 C26 H26 127.2 . . ?
N5 C26 H26 127.2 . . ?
C26 C27 N6 109.8(2) . . ?
C26 C27 H27 125.1 . . ?
N6 C27 H27 125.1 . . ?
O2 C28 O3 122.9(2) . . ?
O2 C28 H28 118.5 . . ?
O3 C28 H28 118.5 . . ?
C1 N1 C2 105.04(19) . . ?
C1 N1 Cd1 122.78(14) . . ?
C2 N1 Cd1 131.35(17) . . ?
C1 N2 C3 106.1(2) . . ?
C1 N2 C4 127.09(19) . . ?
C3 N2 C4 126.8(2) . . ?
C18 N3 C16 106.63(16) . . ?
C18 N3 C13 126.60(17) . . ?
C16 N3 C13 126.77(17) . . ?
C18 N4 C17 106.36(17) . . ?
C18 N4 Cd1 122.56(14) . 1_655 ?
C17 N4 Cd1 130.72(14) . 1_655 ?
C25 N5 C26 107.24(18) . . ?
C25 N5 C22 125.57(18) . . ?
C26 N5 C22 127.17(18) . . ?
C25 N6 C27 106.04(18) . . ?
C25 N6 Cd1 129.60(14) . 3_756 ?
C27 N6 Cd1 124.01(14) . 3_756 ?
C28 O2 Cd1 123.03(14) . 4_565 ?
C28 O2 Cd1 89.86(12) . . ?
Cd1 O2 Cd1 146.38(7) 4_565 . ?
C28 O3 Cd1 96.25(13) . . ?
N1 Cd1 N4 168.34(7) . 1_455 ?
N1 Cd1 N6 104.33(7) . 3_756 ?
N4 Cd1 N6 86.14(6) 1_455 3_756 ?
N1 Cd1 O2 91.58(6) . 4_566 ?
N4 Cd1 O2 94.95(6) 1_455 4_566 ?
N6 Cd1 O2 82.40(6) 3_756 4_566 ?
N1 Cd1 O4 84.65(6) . . ?
N4 Cd1 O4 92.56(6) 1_455 . ?
N6 Cd1 O4 78.60(6) 3_756 . ?
O2 Cd1 O4 159.03(6) 4_566 . ?
N1 Cd1 O3 82.56(7) . . ?
N4 Cd1 O3 90.18(6) 1_455 . ?
N6 Cd1 O3 154.32(6) 3_756 . ?
O2 Cd1 O3 72.59(5) 4_566 . ?
O4 Cd1 O3 127.00(6) . . ?
N1 Cd1 O2 83.84(6) . . ?
N4 Cd1 O2 84.50(6) 1_455 . ?
N6 Cd1 O2 153.10(5) 3_756 . ?
O2 Cd1 O2 123.49(3) 4_566 . ?
O4 Cd1 O2 76.69(6) . . ?
O3 Cd1 O2 50.93(5) . . ?
O1 P1 C10 114.60(9) . . ?
O1 P1 C19 111.17(9) . . ?
C10 P1 C19 107.08(9) . . ?
O1 P1 C7 113.86(9) . . ?
C10 P1 C7 104.56(9) . . ?
C19 P1 C7 104.82(10) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.7(6) . . . . ?
C9 C4 C5 C6 28.5(6) . . . . ?
N2 C4 C5 C6 -166.5(4) . . . . ?
C5' C4 C5 C6 -69.9(7) . . . . ?
C9 C4 C5' C6 -31.2(6) . . . . ?
C5 C4 C5' C6 66.2(6) . . . . ?
N2 C4 C5' C6 164.9(4) . . . . ?
C4 C5 C6 C7 -25.9(7) . . . . ?
C4 C5 C6 C5' 70.4(6) . . . . ?
C4 C5' C6 C7 34.6(7) . . . . ?
C4 C5' C6 C5 -65.7(6) . . . . ?
C5 C6 C7 C8 10.9(6) . . . . ?
C5' C6 C7 C8 -21.0(6) . . . . ?
C5 C6 C7 P1 -171.2(4) . . . . ?
C5' C6 C7 P1 156.9(4) . . . . ?
C6 C7 C8 C9 2.4(4) . . . . ?
P1 C7 C8 C9 -175.42(19) . . . . ?
C5 C4 C9 C8 -16.7(4) . . . . ?
N2 C4 C9 C8 178.5(2) . . . . ?
C5' C4 C9 C8 14.9(5) . . . . ?
C7 C8 C9 C4 0.5(4) . . . . ?
C15 C10 C11 C12 0.3(4) . . . . ?
P1 C10 C11 C12 179.6(2) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C11 C12 C13 N3 -179.9(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
N3 C13 C14 C15 179.4(2) . . . . ?
C11 C10 C15 C14 -0.7(4) . . . . ?
P1 C10 C15 C14 179.95(19) . . . . ?
C13 C14 C15 C10 0.5(4) . . . . ?
N3 C16 C17 N4 1.1(3) . . . . ?
C24 C19 C20 C21 1.7(3) . . . . ?
P1 C19 C20 C21 -175.07(18) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 C23 -2.8(3) . . . . ?
C20 C21 C22 N5 176.9(2) . . . . ?
C21 C22 C23 C24 3.2(3) . . . . ?
N5 C22 C23 C24 -176.5(2) . . . . ?
C22 C23 C24 C19 -1.1(3) . . . . ?
C20 C19 C24 C23 -1.3(3) . . . . ?
P1 C19 C24 C23 175.33(18) . . . . ?
N5 C26 C27 N6 0.8(3) . . . . ?
N2 C1 N1 C2 1.6(4) . . . . ?
N2 C1 N1 Cd1 172.27(17) . . . . ?
C3 C2 N1 C1 -0.6(5) . . . . ?
C3 C2 N1 Cd1 -170.1(3) . . . . ?
N1 C1 N2 C3 -2.0(4) . . . . ?
N1 C1 N2 C4 178.4(2) . . . . ?
C2 C3 N2 C1 1.6(5) . . . . ?
C2 C3 N2 C4 -178.9(4) . . . . ?
C9 C4 N2 C1 177.2(3) . . . . ?
C5 C4 N2 C1 12.4(5) . . . . ?
C5' C4 N2 C1 -18.9(5) . . . . ?
C9 C4 N2 C3 -2.3(5) . . . . ?
C5 C4 N2 C3 -167.1(4) . . . . ?
C5' C4 N2 C3 161.6(5) . . . . ?
N4 C18 N3 C16 0.2(2) . . . . ?
N4 C18 N3 C13 -179.87(19) . . . . ?
C17 C16 N3 C18 -0.8(2) . . . . ?
C17 C16 N3 C13 179.25(19) . . . . ?
C12 C13 N3 C18 178.3(2) . . . . ?
C14 C13 N3 C18 -1.0(3) . . . . ?
C12 C13 N3 C16 -1.8(3) . . . . ?
C14 C13 N3 C16 178.9(2) . . . . ?
N3 C18 N4 C17 0.5(2) . . . . ?
N3 C18 N4 Cd1 -173.24(13) . . . 1_655 ?
C16 C17 N4 C18 -1.0(3) . . . . ?
C16 C17 N4 Cd1 172.02(15) . . . 1_655 ?
N6 C25 N5 C26 0.3(3) . . . . ?
N6 C25 N5 C22 -178.03(19) . . . . ?
C27 C26 N5 C25 -0.6(3) . . . . ?
C27 C26 N5 C22 177.6(2) . . . . ?
C21 C22 N5 C25 -146.1(2) . . . . ?
C23 C22 N5 C25 33.6(3) . . . . ?
C21 C22 N5 C26 35.9(3) . . . . ?
C23 C22 N5 C26 -144.3(2) . . . . ?
N5 C25 N6 C27 0.2(3) . . . . ?
N5 C25 N6 Cd1 173.42(14) . . . 3_756 ?
C26 C27 N6 C25 -0.6(3) . . . . ?
C26 C27 N6 Cd1 -174.32(16) . . . 3_756 ?
O3 C28 O2 Cd1 173.64(16) . . . 4_565 ?
O3 C28 O2 Cd1 1.0(2) . . . . ?
O2 C28 O3 Cd1 -1.1(2) . . . . ?
C1 N1 Cd1 N4 -36.1(5) . . . 1_455 ?
C2 N1 Cd1 N4 131.9(4) . . . 1_455 ?
C1 N1 Cd1 N6 117.3(2) . . . 3_756 ?
C2 N1 Cd1 N6 -74.8(4) . . . 3_756 ?
C1 N1 Cd1 O2 -160.2(2) . . . 4_566 ?
C2 N1 Cd1 O2 7.8(4) . . . 4_566 ?
C1 N1 Cd1 O4 40.5(2) . . . . ?
C2 N1 Cd1 O4 -151.6(4) . . . . ?
C1 N1 Cd1 O3 -88.0(2) . . . . ?
C2 N1 Cd1 O3 80.0(4) . . . . ?
C1 N1 Cd1 O2 -36.7(2) . . . . ?
C2 N1 Cd1 O2 131.3(4) . . . . ?
C28 O3 Cd1 N1 88.66(14) . . . . ?
C28 O3 Cd1 N4 -82.20(14) . . . 1_455 ?
C28 O3 Cd1 N6 -163.64(14) . . . 3_756 ?
C28 O3 Cd1 O2 -177.33(14) . . . 4_566 ?
C28 O3 Cd1 O4 11.15(16) . . . . ?
C28 O3 Cd1 O2 0.56(12) . . . . ?
C28 O2 Cd1 N1 -85.96(13) . . . . ?
Cd1 O2 Cd1 N1 105.27(13) 4_565 . . . ?
C28 O2 Cd1 N4 94.16(12) . . . 1_455 ?
Cd1 O2 Cd1 N4 -74.62(12) 4_565 . . 1_455 ?
C28 O2 Cd1 N6 164.32(14) . . . 3_756 ?
Cd1 O2 Cd1 N6 -4.5(2) 4_565 . . 3_756 ?
C28 O2 Cd1 O2 1.85(16) . . . 4_566 ?
Cd1 O2 Cd1 O2 -166.93(7) 4_565 . . 4_566 ?
C28 O2 Cd1 O4 -171.89(13) . . . . ?
Cd1 O2 Cd1 O4 19.33(12) 4_565 . . . ?
C28 O2 Cd1 O3 -0.56(12) . . . . ?
Cd1 O2 Cd1 O3 -169.34(15) 4_565 . . . ?
C15 C10 P1 O1 -111.4(2) . . . . ?
C11 C10 P1 O1 69.2(2) . . . . ?
C15 C10 P1 C19 12.4(2) . . . . ?
C11 C10 P1 C19 -166.96(19) . . . . ?
C15 C10 P1 C7 123.2(2) . . . . ?
C11 C10 P1 C7 -56.1(2) . . . . ?
C20 C19 P1 O1 23.65(19) . . . . ?
C24 C19 P1 O1 -153.01(17) . . . . ?
C20 C19 P1 C10 -102.22(18) . . . . ?
C24 C19 P1 C10 81.12(19) . . . . ?
C20 C19 P1 C7 147.09(17) . . . . ?
C24 C19 P1 C7 -29.6(2) . . . . ?
C6 C7 P1 O1 32.8(3) . . . . ?
C8 C7 P1 O1 -149.34(19) . . . . ?
C6 C7 P1 C10 158.6(3) . . . . ?
C8 C7 P1 C10 -23.5(2) . . . . ?
C6 C7 P1 C19 -88.9(3) . . . . ?
C8 C7 P1 C19 89.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.803
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.085
