# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_szg242
_database_code_depnum_ccdc_archive 'CCDC 1497960'
_audit_update_record             
;
2016-08-11 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H26 Cd3 N3 O11 P2'
_chemical_formula_weight         1051.72

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   18.9978(10)
_cell_length_b                   14.8384(7)
_cell_length_c                   23.5789(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.5160(10)
_cell_angle_gamma                90
_cell_volume                     6640.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.72

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_F_000             4104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    2.070
_shelx_estimated_absorpt_T_min   0.660
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18506
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.742
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6876
_reflns_number_gt                6342
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+10.4272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6876
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0492
_refine_ls_wR_factor_gt          0.0479
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.01205(2) 1.10836(2) 0.41098(2) 0.01928(5) Uani 1 1 d . . . . .
Cd2 Cd 0.00739(2) 1.15235(2) 0.56426(2) 0.02063(5) Uani 1 1 d . . . . .
Cd3 Cd 0.0000 0.81182(2) 0.2500 0.03902(8) Uani 1 2 d S T P . .
Cd4 Cd 0.0000 1.10859(2) 0.2500 0.02122(6) Uani 1 2 d S T P . .
P1 P -0.09810(3) 1.02311(4) 0.48394(2) 0.01663(11) Uani 1 1 d . . . . .
P2 P 0.07933(3) 0.94853(4) 0.32040(2) 0.01714(11) Uani 1 1 d . . . . .
O1 O -0.09111(8) 0.97501(11) 0.54002(7) 0.0254(4) Uani 1 1 d . . . . .
O2 O -0.06407(8) 1.11748(11) 0.48689(7) 0.0238(3) Uani 1 1 d . . . . .
O3 O -0.06841(8) 0.97408(11) 0.43281(7) 0.0233(3) Uani 1 1 d . . . . .
O4 O -0.41772(11) 0.71981(14) 0.49723(10) 0.0528(6) Uani 1 1 d . . . . .
O5 O -0.41100(12) 0.71811(14) 0.40348(9) 0.0538(6) Uani 1 1 d . . . . .
O6 O 0.04870(9) 0.87245(11) 0.35396(7) 0.0285(4) Uani 1 1 d . . . . .
O7 O 0.08044(8) 0.91987(12) 0.25798(7) 0.0259(4) Uani 1 1 d . . . . .
O8 O 0.03912(8) 1.03805(10) 0.32666(6) 0.0212(3) Uani 1 1 d . . . . .
O9 O 0.42034(11) 0.67694(16) 0.36169(9) 0.0518(6) Uani 1 1 d . . . . .
O10 O 0.41581(11) 0.70121(15) 0.26855(9) 0.0476(5) Uani 1 1 d . . . . .
O1W O 0.15712(13) 0.00571(19) 0.17958(11) 0.0696(8) Uani 1 1 d . . . . .
H1WA H 0.1370 0.0475 0.1602 0.084 Uiso 1 1 d R U . . .
H1WC H 0.1302 -0.0143 0.2045 0.084 Uiso 1 1 d R U . . .
N1 N -0.04153(11) 1.29595(14) 0.55784(9) 0.0265(4) Uani 1 1 d . . . . .
N2 N 0.07811(11) 1.25454(14) 0.62199(9) 0.0282(4) Uani 1 1 d . . . . .
N3 N 0.06308(11) 0.68634(14) 0.27972(9) 0.0286(4) Uani 1 1 d . . . . .
C1 C -0.19120(11) 1.04010(15) 0.46702(10) 0.0210(5) Uani 1 1 d . . . . .
H1A H -0.2098 1.0797 0.4954 0.025 Uiso 1 1 calc R U . . .
H1B H -0.1961 1.0708 0.4308 0.025 Uiso 1 1 calc R U . . .
C2 C -0.23595(11) 0.95560(15) 0.46390(10) 0.0207(5) Uani 1 1 d . . . . .
C3 C -0.25828(13) 0.92031(17) 0.41176(10) 0.0275(5) Uani 1 1 d . . . . .
H3 H -0.2413 0.9446 0.3787 0.033 Uiso 1 1 calc R U . . .
C4 C -0.30574(13) 0.84894(17) 0.40830(10) 0.0282(5) Uani 1 1 d . . . . .
H4 H -0.3200 0.8261 0.3729 0.034 Uiso 1 1 calc R U . . .
C5 C -0.33191(12) 0.81157(15) 0.45670(10) 0.0236(5) Uani 1 1 d . . . . .
C6 C -0.30612(13) 0.84303(17) 0.50905(11) 0.0274(5) Uani 1 1 d . . . . .
H6 H -0.3209 0.8161 0.5421 0.033 Uiso 1 1 calc R U . . .
C7 C -0.25877(12) 0.91385(17) 0.51272(10) 0.0259(5) Uani 1 1 d . . . . .
H7 H -0.2420 0.9338 0.5482 0.031 Uiso 1 1 calc R U . . .
C8 C -0.39093(13) 0.74393(17) 0.45283(12) 0.0321(6) Uani 1 1 d . . . . .
C9 C 0.16903(12) 0.97331(17) 0.34416(12) 0.0290(5) Uani 1 1 d . . . . .
H9A H 0.1839 1.0269 0.3245 0.035 Uiso 1 1 calc R U . . .
H9B H 0.1692 0.9878 0.3843 0.035 Uiso 1 1 calc R U . . .
C10 C 0.22339(11) 0.90065(16) 0.33604(10) 0.0235(5) Uani 1 1 d . . . . .
C11 C 0.24763(13) 0.84721(18) 0.38146(11) 0.0305(6) Uani 1 1 d . . . . .
H11 H 0.2272 0.8530 0.4164 0.037 Uiso 1 1 calc R U . . .
C12 C 0.30186(13) 0.78532(17) 0.37531(10) 0.0295(5) Uani 1 1 d . . . . .
H12 H 0.3177 0.7511 0.4064 0.035 Uiso 1 1 calc R U . . .
C13 C 0.33243(12) 0.77408(16) 0.32368(10) 0.0230(5) Uani 1 1 d . . . . .
C14 C 0.30600(12) 0.82424(17) 0.27761(10) 0.0263(5) Uani 1 1 d . . . . .
H14 H 0.3243 0.8156 0.2421 0.032 Uiso 1 1 calc R U . . .
C15 C 0.25289(12) 0.88679(17) 0.28389(10) 0.0268(5) Uani 1 1 d . . . . .
H15 H 0.2366 0.9202 0.2526 0.032 Uiso 1 1 calc R U . . .
C16 C 0.39472(12) 0.71206(17) 0.31770(11) 0.0281(5) Uani 1 1 d . . . . .
C17 C -0.09868(14) 1.31554(19) 0.52595(12) 0.0359(6) Uani 1 1 d . . . . .
H17 H -0.1250 1.2685 0.5098 0.043 Uiso 1 1 calc R U . . .
C18 C -0.12097(16) 1.4033(2) 0.51564(13) 0.0438(7) Uani 1 1 d . . . . .
H18 H -0.1615 1.4144 0.4931 0.053 Uiso 1 1 calc R U . . .
C19 C -0.08302(17) 1.4730(2) 0.53877(13) 0.0435(7) Uani 1 1 d . . . . .
H19 H -0.0975 1.5321 0.5323 0.052 Uiso 1 1 calc R U . . .
C20 C -0.02177(15) 1.45503(17) 0.57261(11) 0.0319(6) Uani 1 1 d . . . . .
C21 C -0.00286(13) 1.36438(16) 0.58065(10) 0.0253(5) Uani 1 1 d . . . . .
C22 C 0.06093(13) 1.34247(16) 0.61414(10) 0.0243(5) Uani 1 1 d . . . . .
C23 C 0.13741(14) 1.2348(2) 0.65066(12) 0.0374(6) Uani 1 1 d . . . . .
H23 H 0.1495 1.1745 0.6558 0.045 Uiso 1 1 calc R U . . .
C24 C 0.18292(15) 1.3012(2) 0.67363(13) 0.0460(7) Uani 1 1 d . . . . .
H24 H 0.2244 1.2850 0.6935 0.055 Uiso 1 1 calc R U . . .
C25 C 0.16560(15) 1.3893(2) 0.66652(12) 0.0430(7) Uani 1 1 d . . . . .
H25 H 0.1951 1.4339 0.6819 0.052 Uiso 1 1 calc R U . . .
C26 C 0.10338(14) 1.41322(18) 0.63606(11) 0.0322(6) Uani 1 1 d . . . . .
C27 C 0.08185(16) 1.50482(19) 0.62679(12) 0.0410(7) Uani 1 1 d . . . . .
H27 H 0.1097 1.5513 0.6418 0.049 Uiso 1 1 calc R U . . .
C28 C 0.02231(18) 1.52458(18) 0.59689(13) 0.0433(7) Uani 1 1 d . . . . .
H28 H 0.0093 1.5846 0.5918 0.052 Uiso 1 1 calc R U . . .
C29 C 0.12512(14) 0.68661(19) 0.30805(12) 0.0378(6) Uani 1 1 d . . . . .
H29 H 0.1454 0.7417 0.3180 0.045 Uiso 1 1 calc R U . . .
C30 C 0.16082(16) 0.6084(2) 0.32339(13) 0.0430(7) Uani 1 1 d . . . . .
H30 H 0.2043 0.6113 0.3430 0.052 Uiso 1 1 calc R U . . .
C31 C 0.13148(16) 0.52740(19) 0.30948(12) 0.0399(7) Uani 1 1 d . . . . .
H31 H 0.1551 0.4745 0.3195 0.048 Uiso 1 1 calc R U . . .
C32 C 0.06559(14) 0.52309(17) 0.28001(11) 0.0291(5) Uani 1 1 d . . . . .
C33 C 0.03383(13) 0.60549(16) 0.26555(10) 0.0245(5) Uani 1 1 d . . . . .
C34 C 0.03129(15) 0.44029(17) 0.26450(12) 0.0345(6) Uani 1 1 d . . . . .
H34 H 0.0525 0.3858 0.2746 0.041 Uiso 1 1 calc R U . . .


_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
Cd1 O5 2.2006(19) 3 ?
Cd1 O1 2.2290(16) 5_576 ?
Cd1 O9 2.2900(19) 3_455 ?
Cd1 O8 2.3229(15) . ?
Cd1 O2 2.3539(16) . ?
Cd1 O3 2.5768(16) . ?
Cd2 O3 2.2047(16) 5_576 ?
Cd2 O6 2.2735(16) 5_576 ?
Cd2 O2 2.2851(16) . ?
Cd2 N1 2.327(2) . ?
Cd2 O4 2.3919(19) 3 ?
Cd2 N2 2.408(2) . ?
Cd3 O7 2.2173(17) 2 ?
Cd3 O7 2.2173(17) . ?
Cd3 N3 2.307(2) . ?
Cd3 N3 2.307(2) 2 ?
Cd3 P2 2.9871(6) 2 ?
Cd4 O10 2.1678(18) 4 ?
Cd4 O10 2.1678(18) 3_455 ?
Cd4 O8 2.1902(15) . ?
Cd4 O8 2.1902(15) 2 ?
P1 O1 1.5032(16) . ?
P1 O3 1.5365(16) . ?
P1 O2 1.5427(16) . ?
P1 C1 1.814(2) . ?
P2 O6 1.5099(17) . ?
P2 O7 1.5330(16) . ?
P2 O8 1.5426(16) . ?
P2 C9 1.808(2) . ?
O1 Cd1 2.2290(16) 5_576 ?
O3 Cd2 2.2048(16) 5_576 ?
O4 C8 1.237(3) . ?
O4 Cd2 2.3919(19) 3_445 ?
O5 C8 1.268(3) . ?
O5 Cd1 2.2007(19) 3_445 ?
O6 Cd2 2.2735(16) 5_576 ?
O9 C16 1.241(3) . ?
O9 Cd1 2.2900(19) 3_545 ?
O10 C16 1.253(3) . ?
O10 Cd4 2.1678(18) 3_545 ?
O1W H1WA 0.8502 . ?
O1W H1WC 0.8498 . ?
N1 C17 1.326(3) . ?
N1 C21 1.351(3) . ?
N2 C23 1.321(3) . ?
N2 C22 1.356(3) . ?
N3 C29 1.329(3) . ?
N3 C33 1.358(3) . ?
C1 C2 1.515(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.385(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.391(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(3) . ?
C5 C8 1.505(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.511(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.389(3) . ?
C10 C11 1.395(3) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(3) . ?
C13 C16 1.511(3) . ?
C14 C15 1.384(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.407(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(3) . ?
C20 C28 1.433(4) . ?
C21 C22 1.454(3) . ?
C22 C26 1.408(3) . ?
C23 C24 1.404(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.357(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.434(4) . ?
C27 C28 1.339(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.359(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.406(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.399(3) . ?
C32 C34 1.431(4) . ?
C33 C33 1.452(5) 2 ?
C34 C34 1.345(5) 2 ?
C34 H34 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
O5 Cd1 O1 91.00(7) 3 5_576 ?
O5 Cd1 O9 97.10(9) 3 3_455 ?
O1 Cd1 O9 171.89(8) 5_576 3_455 ?
O5 Cd1 O8 95.21(8) 3 . ?
O1 Cd1 O8 91.43(6) 5_576 . ?
O9 Cd1 O8 87.55(7) 3_455 . ?
O5 Cd1 O2 116.81(8) 3 . ?
O1 Cd1 O2 93.45(6) 5_576 . ?
O9 Cd1 O2 83.18(7) 3_455 . ?
O8 Cd1 O2 147.47(5) . . ?
O5 Cd1 O3 171.96(6) 3 . ?
O1 Cd1 O3 81.92(5) 5_576 . ?
O9 Cd1 O3 90.01(7) 3_455 . ?
O8 Cd1 O3 88.81(5) . . ?
O2 Cd1 O3 60.20(5) . . ?
O3 Cd2 O6 95.80(6) 5_576 5_576 ?
O3 Cd2 O2 97.20(6) 5_576 . ?
O6 Cd2 O2 110.87(6) 5_576 . ?
O3 Cd2 N1 171.56(7) 5_576 . ?
O6 Cd2 N1 90.15(7) 5_576 . ?
O2 Cd2 N1 86.20(6) . . ?
O3 Cd2 O4 92.85(7) 5_576 3 ?
O6 Cd2 O4 160.50(7) 5_576 3 ?
O2 Cd2 O4 85.24(7) . 3 ?
N1 Cd2 O4 79.70(8) . 3 ?
O3 Cd2 N2 103.81(7) 5_576 . ?
O6 Cd2 N2 83.87(7) 5_576 . ?
O2 Cd2 N2 153.03(6) . . ?
N1 Cd2 N2 70.82(7) . . ?
O4 Cd2 N2 77.10(7) 3 . ?
O7 Cd3 O7 87.37(9) 2 . ?
O7 Cd3 N3 163.04(7) 2 . ?
O7 Cd3 N3 102.18(7) . . ?
O7 Cd3 N3 102.18(7) 2 2 ?
O7 Cd3 N3 163.04(7) . 2 ?
N3 Cd3 N3 72.35(10) . 2 ?
O7 Cd3 P2 29.85(4) 2 2 ?
O7 Cd3 P2 83.40(5) . 2 ?
N3 Cd3 P2 163.70(5) . 2 ?
N3 Cd3 P2 97.85(5) 2 2 ?
O10 Cd4 O10 101.32(12) 4 3_455 ?
O10 Cd4 O8 104.06(7) 4 . ?
O10 Cd4 O8 111.28(7) 3_455 . ?
O10 Cd4 O8 111.28(7) 4 2 ?
O10 Cd4 O8 104.06(7) 3_455 2 ?
O8 Cd4 O8 122.90(8) . 2 ?
O1 P1 O3 116.37(9) . . ?
O1 P1 O2 111.75(9) . . ?
O3 P1 O2 107.31(9) . . ?
O1 P1 C1 107.89(10) . . ?
O3 P1 C1 106.34(10) . . ?
O2 P1 C1 106.65(10) . . ?
O6 P2 O7 108.52(10) . . ?
O6 P2 O8 112.94(9) . . ?
O7 P2 O8 111.00(9) . . ?
O6 P2 C9 111.68(12) . . ?
O7 P2 C9 107.54(11) . . ?
O8 P2 C9 105.03(10) . . ?
P1 O1 Cd1 138.67(10) . 5_576 ?
P1 O2 Cd2 118.34(9) . . ?
P1 O2 Cd1 100.59(8) . . ?
Cd2 O2 Cd1 104.88(6) . . ?
P1 O3 Cd2 126.08(9) . 5_576 ?
P1 O3 Cd1 91.84(7) . . ?
Cd2 O3 Cd1 110.40(6) 5_576 . ?
C8 O4 Cd2 163.6(2) . 3_445 ?
C8 O5 Cd1 108.90(17) . 3_445 ?
P2 O6 Cd2 140.47(10) . 5_576 ?
P2 O7 Cd3 104.10(8) . . ?
P2 O8 Cd4 118.95(9) . . ?
P2 O8 Cd1 126.71(9) . . ?
Cd4 O8 Cd1 114.33(6) . . ?
C16 O9 Cd1 150.76(19) . 3_545 ?
C16 O10 Cd4 122.47(17) . 3_545 ?
H1WA O1W H1WC 111.0 . . ?
C17 N1 C21 118.6(2) . . ?
C17 N1 Cd2 123.55(17) . . ?
C21 N1 Cd2 116.98(16) . . ?
C23 N2 C22 118.6(2) . . ?
C23 N2 Cd2 126.26(19) . . ?
C22 N2 Cd2 113.83(15) . . ?
C29 N3 C33 118.1(2) . . ?
C29 N3 Cd3 126.00(18) . . ?
C33 N3 Cd3 115.90(16) . . ?
C2 C1 P1 115.82(15) . . ?
C2 C1 H1A 108.3 . . ?
P1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
P1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 C7 118.1(2) . . ?
C3 C2 C1 120.3(2) . . ?
C7 C2 C1 121.5(2) . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.3(2) . . ?
C4 C5 C8 120.8(2) . . ?
C6 C5 C8 120.7(2) . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 120.7(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O4 C8 O5 124.8(2) . . ?
O4 C8 C5 118.4(2) . . ?
O5 C8 C5 116.8(2) . . ?
C10 C9 P2 117.12(16) . . ?
C10 C9 H9A 108.0 . . ?
P2 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
P2 C9 H9B 108.0 . . ?
H9A C9 H9B 107.3 . . ?
C15 C10 C11 117.6(2) . . ?
C15 C10 C9 121.5(2) . . ?
C11 C10 C9 120.9(2) . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 118.1(2) . . ?
C12 C13 C16 121.1(2) . . ?
C14 C13 C16 120.7(2) . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C10 121.2(2) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
O9 C16 O10 126.1(2) . . ?
O9 C16 C13 117.2(2) . . ?
O10 C16 C13 116.6(2) . . ?
N1 C17 C18 122.8(3) . . ?
N1 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 117.3(3) . . ?
C21 C20 C28 119.7(3) . . ?
C19 C20 C28 123.0(3) . . ?
N1 C21 C20 122.4(2) . . ?
N1 C21 C22 118.3(2) . . ?
C20 C21 C22 119.4(2) . . ?
N2 C22 C26 122.5(2) . . ?
N2 C22 C21 118.6(2) . . ?
C26 C22 C21 118.9(2) . . ?
N2 C23 C24 122.6(3) . . ?
N2 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C22 117.1(3) . . ?
C25 C26 C27 123.2(3) . . ?
C22 C26 C27 119.7(3) . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C20 121.2(3) . . ?
C27 C28 H28 119.4 . . ?
C20 C28 H28 119.4 . . ?
N3 C29 C30 122.9(3) . . ?
N3 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 116.5(2) . . ?
C33 C32 C34 120.1(2) . . ?
C31 C32 C34 123.4(2) . . ?
N3 C33 C32 123.0(2) . . ?
N3 C33 C33 117.91(14) . 2 ?
C32 C33 C33 119.08(15) . 2 ?
C34 C34 C32 120.83(15) 2 . ?
C34 C34 H34 119.6 2 . ?
C32 C34 H34 119.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9B O1 0.97 2.43 3.255(3) 142.2 5_576
C17 H17 O2 0.93 2.59 3.158(3) 119.9 .
C9 H9B O1 0.97 2.43 3.255(3) 142.2 5_576
C17 H17 O2 0.93 2.59 3.158(3) 119.9 .

_refine_diff_density_max         0.340
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_szg243
_database_code_depnum_ccdc_archive 'CCDC 1497961'
_audit_update_record             
;
2016-08-06 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H17 Cd N4 O5 P'
_chemical_formula_weight         488.70

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.6613(8)
_cell_length_b                   18.8315(15)
_cell_length_c                   10.4818(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.125(8)
_cell_angle_gamma                90
_cell_volume                     1849.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7978
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.303
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8225
_exptl_absorpt_correction_T_max  0.9029
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9926
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.949
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3823
_reflns_number_gt                3126
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+1.8076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3823
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.87887(2) 1.04949(2) 1.05777(2) 0.02759(9) Uani 1 1 d . . . . .
P2 P 0.81133(9) 1.02927(5) 0.72696(8) 0.02311(19) Uani 1 1 d . . . . .
O1 O 0.9112(2) 1.00482(12) 0.8556(2) 0.0270(5) Uani 1 1 d . . . . .
O2 O 0.6569(2) 1.02767(13) 0.7236(2) 0.0319(5) Uani 1 1 d . . . . .
O3 O 0.8506(3) 1.10787(13) 0.6954(2) 0.0351(6) Uani 1 1 d . . . . .
O4 O 0.7428(3) 1.14047(13) 0.9448(2) 0.0372(6) Uani 1 1 d . . . . .
O5 O 0.9600(3) 1.16815(14) 1.0532(3) 0.0418(7) Uani 1 1 d . . . . .
N1 N 0.7691(3) 1.07611(16) 1.2323(3) 0.0330(7) Uani 1 1 d . . . . .
N2 N 0.7256(3) 0.95830(15) 1.0643(3) 0.0315(7) Uani 1 1 d . . . . .
N3 N 0.5694(3) 1.05891(16) 1.2951(3) 0.0330(7) Uani 1 1 d . . . . .
H3A H 0.5618 1.0269 1.3568 0.040 Uiso 1 1 d R U . . .
N4 N 0.5329(3) 0.92300(16) 1.1236(3) 0.0332(7) Uani 1 1 d . . . . .
H4A H 0.5356 0.9016 1.2010 0.040 Uiso 1 1 d R U . . .
C1 C 0.8466(4) 0.97858(19) 0.5915(3) 0.0314(8) Uani 1 1 d . . . . .
H1A H 0.8059 1.0040 0.5105 0.038 Uiso 1 1 d R U . . .
H1B H 0.9490 0.9767 0.6018 0.038 Uiso 1 1 d R U . . .
C2 C 0.7899(4) 0.90387(18) 0.5769(3) 0.0273(7) Uani 1 1 d . . . . .
C3 C 0.6678(4) 0.88567(19) 0.4819(3) 0.0370(9) Uani 1 1 d . . . . .
H3 H 0.6149 0.9212 0.4304 0.044 Uiso 1 1 d R U . . .
C4 C 0.6232(4) 0.8161(2) 0.4627(3) 0.0362(9) Uani 1 1 d . . . . .
H4 H 0.5415 0.8052 0.3978 0.043 Uiso 1 1 d R U . . .
C5 C 0.6983(3) 0.76207(18) 0.5386(3) 0.0273(7) Uani 1 1 d . . . . .
C6 C 0.8172(4) 0.7805(2) 0.6369(4) 0.0421(10) Uani 1 1 d . . . . .
H6 H 0.8682 0.7453 0.6908 0.051 Uiso 1 1 d R U . . .
C7 C 0.8609(4) 0.8502(2) 0.6552(4) 0.0421(10) Uani 1 1 d . . . . .
H7 H 0.9405 0.8611 0.7224 0.051 Uiso 1 1 d R U . . .
C8 C 0.9935(5) 1.1295(3) 0.7005(6) 0.0698(15) Uani 1 1 d . . . . .
H8A H 1.0273 1.1045 0.6331 0.084 Uiso 1 1 d R U . . .
H8B H 1.0543 1.1164 0.7852 0.084 Uiso 1 1 d R U . . .
C9 C 1.0053(8) 1.2041(3) 0.6818(7) 0.107(2) Uani 1 1 d . . . . .
H9A H 0.9418 1.2179 0.6001 0.160 Uiso 1 1 d R U . . .
H9B H 1.1017 1.2156 0.6800 0.160 Uiso 1 1 d R U . . .
H9C H 0.9804 1.2291 0.7529 0.160 Uiso 1 1 d R U . . .
C10 C 0.8386(4) 1.18584(19) 0.9875(3) 0.0299(8) Uani 1 1 d . . . . .
C11 C 0.6770(4) 0.8966(2) 0.9992(4) 0.0395(9) Uani 1 1 d . . . . .
H11 H 0.7190 0.8737 0.9396 0.047 Uiso 1 1 d R U . . .
C12 C 0.5596(4) 0.8741(2) 1.0346(4) 0.0405(9) Uani 1 1 d . . . . .
H12 H 0.5063 0.8337 1.0043 0.049 Uiso 1 1 d R U . . .
C13 C 0.6363(3) 0.97213(18) 1.1394(3) 0.0271(7) Uani 1 1 d . . . . .
C14 C 0.6567(3) 1.03413(18) 1.2240(3) 0.0272(7) Uani 1 1 d . . . . .
C15 C 0.6291(4) 1.1199(2) 1.3541(4) 0.0437(10) Uani 1 1 d . . . . .
H15 H 0.5930 1.1492 1.4097 0.052 Uiso 1 1 d R U . . .
C16 C 0.7511(4) 1.1298(2) 1.3141(4) 0.0442(10) Uani 1 1 d . . . . .
H16 H 0.8135 1.1678 1.3389 0.053 Uiso 1 1 d R U . . .


_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
Cd1 O1 2.255(2) 3_777 ?
Cd1 N2 2.280(3) . ?
Cd1 O4 2.303(2) . ?
Cd1 O1 2.370(2) . ?
Cd1 O5 2.372(3) . ?
Cd1 N1 2.381(3) . ?
Cd1 Cd1 3.4353(5) 3_777 ?
P2 O2 1.484(2) . ?
P2 O1 1.525(2) . ?
P2 O3 1.583(3) . ?
P2 C1 1.811(3) . ?
O1 Cd1 2.255(2) 3_777 ?
O3 C8 1.428(5) . ?
N1 C14 1.329(4) . ?
N1 C16 1.364(5) . ?
N2 C13 1.328(4) . ?
N2 C11 1.371(5) . ?
N3 C14 1.338(4) . ?
N3 C15 1.364(5) . ?
N3 H3A 0.9001 . ?
N4 C13 1.342(4) . ?
N4 C12 1.380(5) . ?
N4 H4A 0.9000 . ?
C1 C2 1.504(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.376(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(5) . ?
C5 C10 1.488(5) 2_646 ?
C6 C7 1.377(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.426(7) . ?
C8 H8A 0.9699 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9601 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9600 . ?
C10 C5 1.488(5) 2_656 ?
C11 C12 1.345(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9299 . ?
C13 C14 1.451(5) . ?
C15 C16 1.357(5) . ?
C15 H15 0.9301 . ?
C16 H16 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
O1 Cd1 N2 99.99(9) 3_777 . ?
O1 Cd1 O4 152.71(9) 3_777 . ?
N2 Cd1 O4 106.39(10) . . ?
O1 Cd1 O1 84.10(8) 3_777 . ?
N2 Cd1 O1 89.29(9) . . ?
O4 Cd1 O1 89.30(8) . . ?
O1 Cd1 O5 99.57(8) 3_777 . ?
N2 Cd1 O5 158.50(10) . . ?
O4 Cd1 O5 55.86(8) . . ?
O1 Cd1 O5 101.53(9) . . ?
O1 Cd1 N1 108.15(9) 3_777 . ?
N2 Cd1 N1 73.81(10) . . ?
O4 Cd1 N1 86.15(10) . . ?
O1 Cd1 N1 160.41(9) . . ?
O5 Cd1 N1 91.64(10) . . ?
O1 Cd1 Cd1 43.34(6) 3_777 3_777 ?
N2 Cd1 Cd1 96.05(7) . 3_777 ?
O4 Cd1 Cd1 125.09(7) . 3_777 ?
O1 Cd1 Cd1 40.76(5) . 3_777 ?
O5 Cd1 Cd1 104.30(7) . 3_777 ?
N1 Cd1 Cd1 148.71(7) . 3_777 ?
O2 P2 O1 115.49(13) . . ?
O2 P2 O3 107.76(14) . . ?
O1 P2 O3 109.57(13) . . ?
O2 P2 C1 110.53(15) . . ?
O1 P2 C1 109.54(15) . . ?
O3 P2 C1 103.22(15) . . ?
P2 O1 Cd1 143.68(13) . 3_777 ?
P2 O1 Cd1 119.36(12) . . ?
Cd1 O1 Cd1 95.89(8) 3_777 . ?
C8 O3 P2 122.6(3) . . ?
C14 N1 C16 104.8(3) . . ?
C14 N1 Cd1 109.6(2) . . ?
C16 N1 Cd1 142.0(3) . . ?
C13 N2 C11 105.5(3) . . ?
C13 N2 Cd1 113.0(2) . . ?
C11 N2 Cd1 140.3(3) . . ?
C14 N3 C15 106.9(3) . . ?
C14 N3 H3A 109.8 . . ?
C15 N3 H3A 109.8 . . ?
C13 N4 C12 106.7(3) . . ?
C13 N4 H4A 109.9 . . ?
C12 N4 H4A 109.9 . . ?
C2 C1 P2 116.1(2) . . ?
C2 C1 H1A 108.2 . . ?
P2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.3 . . ?
P2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C7 C2 C3 117.3(3) . . ?
C7 C2 C1 120.7(3) . . ?
C3 C2 C1 121.9(3) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 117.8(3) . . ?
C4 C5 C10 122.3(3) . 2_646 ?
C6 C5 C10 119.7(3) . 2_646 ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.5 . . ?
C2 C7 C6 121.7(3) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 O3 112.7(5) . . ?
C9 C8 H8A 109.0 . . ?
O3 C8 H8A 109.2 . . ?
C9 C8 H8B 109.0 . . ?
O3 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 N2 109.9(3) . . ?
C12 C11 H11 125.1 . . ?
N2 C11 H11 125.1 . . ?
C11 C12 N4 106.6(3) . . ?
C11 C12 H12 126.7 . . ?
N4 C12 H12 126.7 . . ?
N2 C13 N4 111.3(3) . . ?
N2 C13 C14 120.6(3) . . ?
N4 C13 C14 128.0(3) . . ?
N1 C14 N3 111.9(3) . . ?
N1 C14 C13 120.4(3) . . ?
N3 C14 C13 127.7(3) . . ?
C16 C15 N3 106.2(3) . . ?
C16 C15 H15 126.8 . . ?
N3 C15 H15 126.9 . . ?
C15 C16 N1 110.2(3) . . ?
C15 C16 H16 124.8 . . ?
N1 C16 H16 124.9 . . ?

_refine_diff_density_max         0.749
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_szg244
_database_code_depnum_ccdc_archive 'CCDC 1497962'
_audit_update_record             
;
2016-08-06 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H21 Cd N4 O7 P'
_chemical_formula_weight         524.74

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   15.0118(11)
_cell_length_b                   19.3190(13)
_cell_length_c                   6.7250(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1950.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7982
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      30.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.133
_exptl_absorpt_coefficient_mu    1.250
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8175
_exptl_absorpt_correction_T_max  0.8514
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7333
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.911
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_point_group_measured_fraction_full 0.892
_reflns_number_total             3517
_reflns_number_gt                3078
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.601
_reflns_Friedel_fraction_max     0.715
_reflns_Friedel_fraction_full    0.763

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+1.5102P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1052 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3517
_refine_ls_number_parameters     262
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.35133(3) 0.62771(2) 0.23730(12) 0.02747(16) Uani 1 1 d . . . . .
P1 P 0.30576(13) 1.04455(10) 1.0066(3) 0.0281(4) Uani 1 1 d . . . . .
O1 O 0.2397(4) 1.0088(3) 1.1355(9) 0.0485(16) Uani 1 1 d . . . . .
O2 O 0.2747(4) 1.0749(3) 0.8141(8) 0.0400(14) Uani 1 1 d . . . . .
O3 O 0.3474(4) 1.1038(3) 1.1429(9) 0.0392(14) Uani 1 1 d . . . . .
O4 O 0.3569(4) 0.6819(3) 0.5669(8) 0.0342(13) Uani 1 1 d . . . . .
O5 O 0.3335(4) 0.7456(3) 0.3019(8) 0.0369(14) Uani 1 1 d . . . . .
O6 O 0.2989(5) 0.6348(3) -0.0760(9) 0.0529(17) Uani 1 1 d . . . . .
H6A H 0.3053 0.5959 -0.1331 0.079 Uiso 1 1 d R U . . .
H6B H 0.2440 0.6454 -0.0731 0.079 Uiso 1 1 d R U . . .
N1 N 0.4221(4) 0.5210(3) 0.2060(11) 0.0313(15) Uani 1 1 d . . . . .
N2 N 0.5018(4) 0.6515(3) 0.1892(10) 0.0355(17) Uani 1 1 d . . . . .
N3 N 0.5503(4) 0.4654(3) 0.1873(8) 0.0316(15) Uani 1 1 d . . . . .
H3A H 0.5818 0.4616 0.0739 0.038 Uiso 1 1 d R U . . .
N4 N 0.6389(4) 0.6094(4) 0.1731(10) 0.0350(17) Uani 1 1 d . . . . .
H4A H 0.6628 0.5902 0.0634 0.042 Uiso 1 1 d R U . . .
C1 C 0.3465(5) 0.7399(4) 0.4865(11) 0.0283(17) Uani 1 1 d . . . . .
C2 C 0.3534(6) 0.8053(5) 0.6087(14) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.3724(7) 0.8008(5) 0.8120(14) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.3760 0.7579 0.8743 0.045 Uiso 1 1 d R U . . .
C4 C 0.3863(8) 0.8609(5) 0.9200(15) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.4002 0.8572 1.0544 0.050 Uiso 1 1 d R U . . .
C5 C 0.3803(7) 0.9260(5) 0.8346(15) 0.033(2) Uani 1 1 d . . . . .
C6 C 0.3575(6) 0.9289(6) 0.6355(16) 0.036(3) Uani 1 1 d . . . . .
H6 H 0.3514 0.9718 0.5742 0.043 Uiso 1 1 d R U . . .
C7 C 0.3425(6) 0.8693(4) 0.5255(16) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.3258 0.8730 0.3927 0.045 Uiso 1 1 d R U . . .
C8 C 0.4000(5) 0.9895(4) 0.9588(12) 0.0315(17) Uani 1 1 d . . . . .
H8A H 0.4452 1.0165 0.8910 0.038 Uiso 1 1 d R U . . .
H8B H 0.4249 0.9747 1.0850 0.038 Uiso 1 1 d R U . . .
C9 C 0.3972(9) 1.1604(6) 1.061(2) 0.080(4) Uani 1 1 d . . . . .
H9A H 0.4591 1.1466 1.0494 0.096 Uiso 1 1 d R U . . .
H9B H 0.3753 1.1702 0.9282 0.096 Uiso 1 1 d R U . . .
C10 C 0.3921(8) 1.2221(5) 1.178(2) 0.080(5) Uani 1 1 d . . . . .
H10A H 0.3311 1.2308 1.2127 0.120 Uiso 1 1 d R U . . .
H10B H 0.4149 1.2605 1.1027 0.120 Uiso 1 1 d R U . . .
H10C H 0.4268 1.2165 1.2967 0.120 Uiso 1 1 d R U . . .
C11 C 0.4060(5) 0.4509(4) 0.2056(13) 0.0367(19) Uani 1 1 d . . . . .
H11 H 0.3501 0.4304 0.2131 0.044 Uiso 1 1 d R U . . .
C12 C 0.4848(5) 0.4162(4) 0.1929(12) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.4926 0.3684 0.1891 0.047 Uiso 1 1 d R U . . .
C13 C 0.5099(5) 0.5269(4) 0.1943(10) 0.0263(17) Uani 1 1 d . . . . .
C14 C 0.5516(5) 0.5943(4) 0.1840(10) 0.0312(18) Uani 1 1 d . . . . .
C15 C 0.6451(6) 0.6797(5) 0.1618(15) 0.048(3) Uani 1 1 d . . . . .
H15 H 0.6972 0.7055 0.1499 0.057 Uiso 1 1 d R U . . .
C16 C 0.5609(6) 0.7055(4) 0.1739(14) 0.048(3) Uani 1 1 d . . . . .
H16 H 0.5459 0.7522 0.1722 0.058 Uiso 1 1 d R U . . .
O1W O 0.413(3) 0.108(2) 0.549(6) 0.53(3) Uani 1 1 d . . . . .
H1WB H 0.4123 0.0853 0.4410 0.790 Uiso 1 1 d R U . . .
H1WC H 0.4617 0.1011 0.6096 0.790 Uiso 1 1 d R U . . .


_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
Cd1 O2 2.211(5) 4_544 ?
Cd1 O6 2.253(6) . ?
Cd1 N2 2.327(7) . ?
Cd1 N1 2.329(6) . ?
Cd1 O5 2.334(5) . ?
Cd1 O4 2.452(5) . ?
P1 O1 1.488(6) . ?
P1 O2 1.495(6) . ?
P1 O3 1.594(6) . ?
P1 C8 1.800(8) . ?
O2 Cd1 2.211(5) 4 ?
O3 C9 1.435(12) . ?
O4 C1 1.255(9) . ?
O5 C1 1.262(9) . ?
O6 H6A 0.8502 . ?
O6 H6B 0.8500 . ?
N1 C13 1.326(9) . ?
N1 C11 1.375(9) . ?
N2 C14 1.336(10) . ?
N2 C16 1.373(11) . ?
N3 C13 1.335(9) . ?
N3 C12 1.368(10) . ?
N3 H3A 0.9000 . ?
N4 C14 1.346(10) . ?
N4 C15 1.364(12) . ?
N4 H4A 0.9000 . ?
C1 C2 1.509(12) . ?
C2 C7 1.367(14) . ?
C2 C3 1.399(12) . ?
C3 C4 1.385(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(11) . ?
C5 C8 1.514(12) . ?
C6 C7 1.388(14) . ?
C6 H6 0.9301 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.430(14) . ?
C9 H9A 0.9699 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9599 . ?
C10 H10B 0.9599 . ?
C10 H10C 0.9601 . ?
C11 C12 1.362(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9302 . ?
C13 C14 1.446(10) . ?
C15 C16 1.361(13) . ?
C15 H15 0.9301 . ?
C16 H16 0.9299 . ?
O1W H1WB 0.8500 . ?
O1W H1WC 0.8500 . ?

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
O2 Cd1 O6 87.0(2) 4_544 . ?
O2 Cd1 N2 162.6(2) 4_544 . ?
O6 Cd1 N2 101.3(2) . . ?
O2 Cd1 N1 90.1(2) 4_544 . ?
O6 Cd1 N1 97.4(3) . . ?
N2 Cd1 N1 73.8(2) . . ?
O2 Cd1 O5 108.0(2) 4_544 . ?
O6 Cd1 O5 94.3(2) . . ?
N2 Cd1 O5 86.8(2) . . ?
N1 Cd1 O5 158.9(2) . . ?
O2 Cd1 O4 90.86(19) 4_544 . ?
O6 Cd1 O4 146.2(2) . . ?
N2 Cd1 O4 90.5(2) . . ?
N1 Cd1 O4 116.4(2) . . ?
O5 Cd1 O4 54.50(18) . . ?
O1 P1 O2 118.6(4) . . ?
O1 P1 O3 105.1(4) . . ?
O2 P1 O3 109.8(3) . . ?
O1 P1 C8 110.7(4) . . ?
O2 P1 C8 108.8(4) . . ?
O3 P1 C8 102.6(3) . . ?
P1 O2 Cd1 130.5(3) . 4 ?
C9 O3 P1 122.1(7) . . ?
C1 O4 Cd1 89.3(4) . . ?
C1 O5 Cd1 94.6(4) . . ?
Cd1 O6 H6A 109.2 . . ?
Cd1 O6 H6B 109.4 . . ?
H6A O6 H6B 109.5 . . ?
C13 N1 C11 105.0(6) . . ?
C13 N1 Cd1 112.5(5) . . ?
C11 N1 Cd1 142.4(5) . . ?
C14 N2 C16 105.3(7) . . ?
C14 N2 Cd1 112.5(5) . . ?
C16 N2 Cd1 142.0(6) . . ?
C13 N3 C12 106.9(6) . . ?
C13 N3 H3A 109.8 . . ?
C12 N3 H3A 110.2 . . ?
C14 N4 C15 106.6(7) . . ?
C14 N4 H4A 110.0 . . ?
C15 N4 H4A 109.8 . . ?
O4 C1 O5 121.4(6) . . ?
O4 C1 C2 120.3(7) . . ?
O5 C1 C2 118.3(7) . . ?
C7 C2 C3 118.7(11) . . ?
C7 C2 C1 121.7(9) . . ?
C3 C2 C1 119.6(10) . . ?
C4 C3 C2 119.4(11) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 122.2(10) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 118.6 . . ?
C6 C5 C4 117.1(11) . . ?
C6 C5 C8 123.3(11) . . ?
C4 C5 C8 119.6(9) . . ?
C5 C6 C7 121.4(12) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 120.9(11) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.3 . . ?
C5 C8 P1 115.1(6) . . ?
C5 C8 H8A 108.3 . . ?
P1 C8 H8A 108.4 . . ?
C5 C8 H8B 108.6 . . ?
P1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 O3 113.4(11) . . ?
C10 C9 H9A 108.9 . . ?
O3 C9 H9A 108.7 . . ?
C10 C9 H9B 109.0 . . ?
O3 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 109.4(7) . . ?
C12 C11 H11 125.3 . . ?
N1 C11 H11 125.2 . . ?
C11 C12 N3 106.5(7) . . ?
C11 C12 H12 126.8 . . ?
N3 C12 H12 126.7 . . ?
N1 C13 N3 112.2(6) . . ?
N1 C13 C14 120.7(6) . . ?
N3 C13 C14 127.1(6) . . ?
N2 C14 N4 111.5(7) . . ?
N2 C14 C13 120.1(7) . . ?
N4 C14 C13 128.3(7) . . ?
C16 C15 N4 107.3(7) . . ?
C16 C15 H15 126.2 . . ?
N4 C15 H15 126.5 . . ?
C15 C16 N2 109.1(8) . . ?
C15 C16 H16 125.3 . . ?
N2 C16 H16 125.6 . . ?
H1WB O1W H1WC 109.5 . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.095

