# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_b
_audit_block_doi                 10.5517/ccdc.csd.cc2g293z
_database_code_depnum_ccdc_archive 'CCDC 2266320'
loop_
_audit_author_name
_audit_author_address
'Yaqoot Khan'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H30 Cd N5 O12 P'
_chemical_formula_weight         687.87

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   8.6015(17)
_cell_length_b                   11.121(2)
_cell_length_c                   13.895(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.292(7)
_cell_angle_gamma                90
_cell_volume                     1329.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6069
_cell_measurement_theta_min      2.998
_cell_measurement_theta_max      21.372

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   0.748
_exptl_transmission_factor_max   0.913
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.954
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            18337
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.346
_diffrn_reflns_theta_max         31.245
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7880
_reflns_number_gt                5917
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_max     0.868
_reflns_Friedel_fraction_full    1.000

_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0188P)²+0.3046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2089 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7880
_refine_ls_number_parameters     361
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.61601(5) 0.51830(4) 0.01273(3) 0.01996(10) Uani 1 1 d . . . . .
P1 P 0.27617(18) 0.32736(14) 0.03384(11) 0.0173(3) Uani 1 1 d . . . . .
O4 O 0.1647(5) 0.4105(4) -0.0175(3) 0.0274(11) Uani 1 1 d . . . . .
O12 O 0.0734(6) 0.6400(4) 0.9515(4) 0.0359(12) Uani 1 1 d . . . . .
H12E H -0.022490 0.650889 0.963176 0.043 Uiso 1 1 d R U . . .
H12B H 0.092810 0.657060 0.893116 0.043 Uiso 1 1 d R U . . .
O6 O 0.2376(5) 0.3523(4) 0.1461(3) 0.0237(10) Uani 1 1 d . . . . .
O1 O 0.8455(5) 0.3887(4) 0.0169(4) 0.0352(13) Uani 1 1 d . . . . .
H1B H 0.918572 0.413164 -0.019121 0.042 Uiso 1 1 d R U . . .
H1D H 0.825071 0.315155 0.006029 0.042 Uiso 1 1 d R U . . .
O2 O 0.4078(6) 0.6499(5) 0.0192(5) 0.0442(17) Uani 1 1 d . . . . .
H2C H 0.393847 0.688069 -0.033166 0.053 Uiso 1 1 d R U . . .
H2D H 0.416525 0.699009 0.065784 0.053 Uiso 1 1 d R U . . .
O7 O 0.3393(5) 0.4642(4) 0.3190(3) 0.0256(10) Uani 1 1 d . . . . .
O5 O 0.2426(5) 0.1949(4) 0.0150(3) 0.0220(10) Uani 1 1 d . . . . .
N5 N -0.1252(7) 0.8686(5) 0.2176(4) 0.0296(15) Uani 1 1 d . . . . .
H5B H -0.161667 0.924747 0.253617 0.036 Uiso 1 1 calc R U . . .
H5C H -0.142646 0.869789 0.156627 0.036 Uiso 1 1 calc R U . . .
O3 O 0.4476(5) 0.3559(4) 0.0184(4) 0.0217(11) Uani 1 1 d . . . . .
N1 N 0.6137(6) 0.4892(5) 0.8488(4) 0.0259(14) Uani 1 1 d . . . . .
O10 O 0.2203(5) 0.3804(4) 0.5131(3) 0.0331(11) Uani 1 1 d . . . . .
H10A H 0.167215 0.328757 0.539387 0.050 Uiso 1 1 calc R U . . .
O9 O 0.0833(6) 0.2189(4) 0.3729(3) 0.0344(12) Uani 1 1 d . . . . .
H9A H 0.024123 0.220589 0.418928 0.052 Uiso 1 1 calc R U . . .
N3 N 0.1455(6) 0.6134(5) 0.3354(4) 0.0245(12) Uani 1 1 d . . . . .
N2 N 0.6513(6) 0.5324(7) 0.1762(3) 0.0285(14) Uani 1 1 d . . . . .
O8 O 0.1064(6) 0.7002(5) 0.4806(3) 0.0347(12) Uani 1 1 d . . . . .
N4 N -0.0182(7) 0.7829(5) 0.3523(4) 0.0269(13) Uani 1 1 d . . . . .
C15 C 0.1309(7) 0.3368(6) 0.3504(5) 0.0222(14) Uani 1 1 d . . . . .
H15A H 0.062571 0.369007 0.299986 0.027 Uiso 1 1 calc R U . . .
C12 C 0.7472(9) 0.4685(6) 0.6984(5) 0.0349(18) Uani 1 1 d . . . . .
H12A H 0.841742 0.459744 0.666991 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2420(6) 0.5215(9) 0.3866(4) 0.0249(12) Uani 1 1 d . . . . .
H17A H 0.305692 0.560724 0.436095 0.030 Uiso 1 1 calc R U . . .
O11 O 0.8532(8) 0.1352(6) 0.2504(4) 0.0590(19) Uani 1 1 d . . . . .
C11 C 0.7419(9) 0.4755(6) 0.7983(5) 0.0343(18) Uani 1 1 d . . . . .
H11A H 0.835444 0.470111 0.831872 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2978(7) 0.3391(6) 0.3148(4) 0.0242(14) Uani 1 1 d . . . . .
H14A H 0.362799 0.295282 0.361104 0.029 Uiso 1 1 calc R U . . .
C21 C 0.0764(8) 0.7013(6) 0.3928(5) 0.0277(16) Uani 1 1 d . . . . .
C13 C 0.3297(8) 0.2908(6) 0.2165(4) 0.0255(15) Uani 1 1 d . . . . .
H13A H 0.439065 0.300717 0.201732 0.031 Uiso 1 1 calc R U . . .
H13B H 0.305956 0.205511 0.214754 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4830(8) 0.4997(11) 0.7991(5) 0.049(3) Uani 1 1 d . . . . .
H10B H 0.390860 0.511648 0.832463 0.059 Uiso 1 1 calc R U . . .
C2 C 0.6128(10) 0.6290(7) 0.2242(6) 0.040(2) Uani 1 1 d . . . . .
H2B H 0.575911 0.694201 0.188927 0.048 Uiso 1 1 calc R U . . .
C19 C 0.0234(9) 0.6901(6) 0.1975(5) 0.0326(17) Uani 1 1 d . . . . .
H19A H 0.002384 0.686825 0.131822 0.039 Uiso 1 1 calc R U . . .
C1 C 0.7070(9) 0.4380(7) 0.2284(5) 0.0355(18) Uani 1 1 d . . . . .
H1C H 0.737339 0.368286 0.196719 0.043 Uiso 1 1 calc R U . . .
C20 C -0.0430(8) 0.7813(6) 0.2557(5) 0.0256(15) Uani 1 1 d . . . . .
C5 C 0.6753(9) 0.5470(8) 0.3773(5) 0.041(3) Uani 1 1 d . . . . .
C8 C 0.6111(9) 0.4746(7) 0.6471(5) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.4770(9) 0.4937(13) 0.6994(5) 0.068(4) Uani 1 1 d . . . . .
H9B H 0.382344 0.502657 0.667559 0.082 Uiso 1 1 calc R U . . .
C4 C 0.7199(9) 0.4439(8) 0.3300(6) 0.042(2) Uani 1 1 d . . . . .
H4C H 0.758111 0.378487 0.364507 0.050 Uiso 1 1 calc R U . . .
C7 C 0.6083(11) 0.4613(9) 0.5390(6) 0.064(3) Uani 1 1 d . . . . .
H7A H 0.659297 0.386444 0.522264 0.076 Uiso 1 1 calc R U . . .
H7B H 0.500869 0.455391 0.517891 0.076 Uiso 1 1 calc R U . . .
C18 C 0.1167(8) 0.6092(6) 0.2389(5) 0.0300(16) Uani 1 1 d . . . . .
H18A H 0.162444 0.549486 0.201644 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6226(10) 0.6424(8) 0.3242(5) 0.047(2) Uani 1 1 d . . . . .
H3A H 0.594077 0.714122 0.353659 0.057 Uiso 1 1 calc R U . . .
C16 C 0.1393(7) 0.4265(6) 0.4328(4) 0.0224(14) Uani 1 1 d . . . . .
H16A H 0.036731 0.458132 0.450026 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6820(13) 0.5580(8) 0.4863(6) 0.072(4) Uani 1 1 d . . . . .
H6A H 0.790211 0.562308 0.506011 0.087 Uiso 1 1 calc R U . . .
H6B H 0.633132 0.633182 0.504620 0.087 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 N2 2.296(5) . ?
Cd1 N1 2.301(5) 1_554 ?
Cd1 O2 2.315(6) . ?
Cd1 O3 2.316(5) . ?
Cd1 O5 2.343(4) 2_655 ?
Cd1 O1 2.444(4) . ?
P1 O4 1.509(5) . ?
P1 O5 1.523(5) . ?
P1 O3 1.525(5) . ?
P1 O6 1.620(4) . ?
O12 H12E 0.8501 . ?
O12 H12B 0.8500 . ?
O6 C13 1.430(7) . ?
O1 H1B 0.8500 . ?
O1 H1D 0.8500 . ?
O2 H2C 0.8499 . ?
O2 H2D 0.8500 . ?
O7 C17 1.413(7) . ?
O7 C14 1.437(7) . ?
N5 C20 1.311(8) . ?
N5 H5B 0.8600 . ?
N5 H5C 0.8600 . ?
N1 C11 1.319(8) . ?
N1 C10 1.321(8) . ?
O10 C16 1.409(7) . ?
O10 H10A 0.8200 . ?
O9 C15 1.409(8) . ?
O9 H9A 0.8200 . ?
N3 C18 1.364(8) . ?
N3 C21 1.396(8) . ?
N3 C17 1.495(9) . ?
N2 C2 1.308(10) . ?
N2 C1 1.361(10) . ?
O8 C21 1.246(8) . ?
N4 C21 1.340(9) . ?
N4 C20 1.358(8) . ?
C15 C14 1.521(8) . ?
C15 C16 1.520(9) . ?
C15 H15A 0.9800 . ?
C12 C8 1.370(10) . ?
C12 C11 1.391(9) . ?
C12 H12A 0.9300 . ?
C17 C16 1.521(10) . ?
C17 H17A 0.9800 . ?
C11 H11A 0.9300 . ?
C14 C13 1.495(8) . ?
C14 H14A 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C10 C9 1.388(9) . ?
C10 H10B 0.9300 . ?
C2 C3 1.399(10) . ?
C2 H2B 0.9300 . ?
C19 C18 1.334(9) . ?
C19 C20 1.419(9) . ?
C19 H19A 0.9300 . ?
C1 C4 1.417(10) . ?
C1 H1C 0.9300 . ?
C5 C3 1.369(12) . ?
C5 C4 1.377(11) . ?
C5 C6 1.520(10) . ?
C8 C9 1.382(11) . ?
C8 C7 1.510(10) . ?
C9 H9B 0.9300 . ?
C4 H4C 0.9300 . ?
C7 C6 1.448(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C18 H18A 0.9300 . ?
C3 H3A 0.9300 . ?
C16 H16A 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 N1 171.8(2) . 1_554 ?
N2 Cd1 O2 91.0(2) . . ?
N1 Cd1 O2 97.1(2) 1_554 . ?
N2 Cd1 O3 95.7(2) . . ?
N1 Cd1 O3 85.54(18) 1_554 . ?
O2 Cd1 O3 90.44(17) . . ?
N2 Cd1 O5 92.2(2) . 2_655 ?
N1 Cd1 O5 87.54(17) 1_554 2_655 ?
O2 Cd1 O5 83.03(17) . 2_655 ?
O3 Cd1 O5 169.83(16) . 2_655 ?
N2 Cd1 O1 85.1(2) . . ?
N1 Cd1 O1 86.75(18) 1_554 . ?
O2 Cd1 O1 175.3(2) . . ?
O3 Cd1 O1 92.55(16) . . ?
O5 Cd1 O1 94.49(17) 2_655 . ?
O4 P1 O5 113.0(3) . . ?
O4 P1 O3 114.8(3) . . ?
O5 P1 O3 111.1(3) . . ?
O4 P1 O6 102.6(2) . . ?
O5 P1 O6 107.0(2) . . ?
O3 P1 O6 107.6(3) . . ?
H12E O12 H12B 110.3 . . ?
C13 O6 P1 117.5(4) . . ?
Cd1 O1 H1B 113.4 . . ?
Cd1 O1 H1D 113.4 . . ?
H1B O1 H1D 110.9 . . ?
Cd1 O2 H2C 112.9 . . ?
Cd1 O2 H2D 111.7 . . ?
H2C O2 H2D 110.1 . . ?
C17 O7 C14 108.4(5) . . ?
P1 O5 Cd1 137.8(3) . 2_645 ?
C20 N5 H5B 120.0 . . ?
C20 N5 H5C 120.0 . . ?
H5B N5 H5C 120.0 . . ?
P1 O3 Cd1 140.6(3) . . ?
C11 N1 C10 116.3(6) . . ?
C11 N1 Cd1 122.7(4) . 1_556 ?
C10 N1 Cd1 120.5(5) . 1_556 ?
C16 O10 H10A 109.5 . . ?
C15 O9 H9A 109.5 . . ?
C18 N3 C21 120.7(6) . . ?
C18 N3 C17 122.8(5) . . ?
C21 N3 C17 116.4(5) . . ?
C2 N2 C1 116.8(6) . . ?
C2 N2 Cd1 121.8(6) . . ?
C1 N2 Cd1 121.3(5) . . ?
C21 N4 C20 119.8(6) . . ?
O9 C15 C14 111.3(6) . . ?
O9 C15 C16 117.2(6) . . ?
C14 C15 C16 101.1(5) . . ?
O9 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C8 C12 C11 119.0(7) . . ?
C8 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
O7 C17 N3 108.8(5) . . ?
O7 C17 C16 108.4(7) . . ?
N3 C17 C16 110.7(5) . . ?
O7 C17 H17A 109.7 . . ?
N3 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
N1 C11 C12 124.7(7) . . ?
N1 C11 H11A 117.7 . . ?
C12 C11 H11A 117.7 . . ?
O7 C14 C13 109.8(5) . . ?
O7 C14 C15 103.8(5) . . ?
C13 C14 C15 118.0(6) . . ?
O7 C14 H14A 108.3 . . ?
C13 C14 H14A 108.3 . . ?
C15 C14 H14A 108.3 . . ?
O8 C21 N4 122.7(6) . . ?
O8 C21 N3 117.7(6) . . ?
N4 C21 N3 119.6(6) . . ?
O6 C13 C14 110.4(5) . . ?
O6 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
O6 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N1 C10 C9 123.0(7) . . ?
N1 C10 H10B 118.5 . . ?
C9 C10 H10B 118.5 . . ?
N2 C2 C3 125.4(9) . . ?
N2 C2 H2B 117.3 . . ?
C3 C2 H2B 117.3 . . ?
C18 C19 C20 118.6(6) . . ?
C18 C19 H19A 120.7 . . ?
C20 C19 H19A 120.7 . . ?
N2 C1 C4 121.4(8) . . ?
N2 C1 H1C 119.3 . . ?
C4 C1 H1C 119.3 . . ?
N5 C20 N4 118.1(6) . . ?
N5 C20 C19 121.1(6) . . ?
N4 C20 C19 120.8(6) . . ?
C3 C5 C4 118.7(7) . . ?
C3 C5 C6 119.1(8) . . ?
C4 C5 C6 122.2(8) . . ?
C12 C8 C9 116.5(7) . . ?
C12 C8 C7 121.5(8) . . ?
C9 C8 C7 122.0(7) . . ?
C8 C9 C10 120.4(7) . . ?
C8 C9 H9B 119.8 . . ?
C10 C9 H9B 119.8 . . ?
C5 C4 C1 119.5(8) . . ?
C5 C4 H4C 120.2 . . ?
C1 C4 H4C 120.2 . . ?
C6 C7 C8 115.2(7) . . ?
C6 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C19 C18 N3 120.4(6) . . ?
C19 C18 H18A 119.8 . . ?
N3 C18 H18A 119.8 . . ?
C5 C3 C2 118.1(8) . . ?
C5 C3 H3A 120.9 . . ?
C2 C3 H3A 120.9 . . ?
O10 C16 C17 107.5(5) . . ?
O10 C16 C15 112.2(5) . . ?
C17 C16 C15 99.4(5) . . ?
O10 C16 H16A 112.3 . . ?
C17 C16 H16A 112.3 . . ?
C15 C16 H16A 112.3 . . ?
C7 C6 C5 115.4(7) . . ?
C7 C6 H6A 108.4 . . ?
C5 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?

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
O4 P1 O6 C13 -177.1(4) . . . . ?
O5 P1 O6 C13 63.7(5) . . . . ?
O3 P1 O6 C13 -55.7(5) . . . . ?
O4 P1 O5 Cd1 140.2(4) . . . 2_645 ?
O3 P1 O5 Cd1 9.6(5) . . . 2_645 ?
O6 P1 O5 Cd1 -107.6(4) . . . 2_645 ?
O4 P1 O3 Cd1 43.0(5) . . . . ?
O5 P1 O3 Cd1 172.8(4) . . . . ?
O6 P1 O3 Cd1 -70.4(5) . . . . ?
C14 O7 C17 N3 -116.7(6) . . . . ?
C14 O7 C17 C16 3.7(6) . . . . ?
C18 N3 C17 O7 21.9(9) . . . . ?
C21 N3 C17 O7 -162.2(6) . . . . ?
C18 N3 C17 C16 -97.1(7) . . . . ?
C21 N3 C17 C16 78.8(8) . . . . ?
C10 N1 C11 C12 -1.7(11) . . . . ?
Cd1 N1 C11 C12 -174.0(5) 1_556 . . . ?
C8 C12 C11 N1 -0.8(11) . . . . ?
C17 O7 C14 C13 150.2(5) . . . . ?
C17 O7 C14 C15 23.2(6) . . . . ?
O9 C15 C14 O7 -165.9(5) . . . . ?
C16 C15 C14 O7 -40.7(6) . . . . ?
O9 C15 C14 C13 72.4(7) . . . . ?
C16 C15 C14 C13 -162.4(6) . . . . ?
C20 N4 C21 O8 178.3(6) . . . . ?
C20 N4 C21 N3 -1.7(10) . . . . ?
C18 N3 C21 O8 179.6(6) . . . . ?
C17 N3 C21 O8 3.5(10) . . . . ?
C18 N3 C21 N4 -0.5(10) . . . . ?
C17 N3 C21 N4 -176.5(6) . . . . ?
P1 O6 C13 C14 170.4(4) . . . . ?
O7 C14 C13 O6 -61.8(7) . . . . ?
C15 C14 C13 O6 56.8(8) . . . . ?
C11 N1 C10 C9 1.7(16) . . . . ?
Cd1 N1 C10 C9 174.1(10) 1_556 . . . ?
C1 N2 C2 C3 -0.8(12) . . . . ?
Cd1 N2 C2 C3 176.3(6) . . . . ?
C2 N2 C1 C4 1.1(11) . . . . ?
Cd1 N2 C1 C4 -176.0(5) . . . . ?
C21 N4 C20 N5 -174.1(6) . . . . ?
C21 N4 C20 C19 3.5(10) . . . . ?
C18 C19 C20 N5 174.4(7) . . . . ?
C18 C19 C20 N4 -3.1(10) . . . . ?
C11 C12 C8 C9 3.2(12) . . . . ?
C11 C12 C8 C7 -176.9(7) . . . . ?
C12 C8 C9 C10 -3.2(17) . . . . ?
C7 C8 C9 C10 176.9(11) . . . . ?
N1 C10 C9 C8 1(2) . . . . ?
C3 C5 C4 C1 -1.4(12) . . . . ?
C6 C5 C4 C1 178.3(7) . . . . ?
N2 C1 C4 C5 -0.1(12) . . . . ?
C12 C8 C7 C6 -67.3(12) . . . . ?
C9 C8 C7 C6 112.6(12) . . . . ?
C20 C19 C18 N3 0.9(11) . . . . ?
C21 N3 C18 C19 0.8(10) . . . . ?
C17 N3 C18 C19 176.6(7) . . . . ?
C4 C5 C3 C2 1.7(12) . . . . ?
C6 C5 C3 C2 -178.0(7) . . . . ?
N2 C2 C3 C5 -0.6(13) . . . . ?
O7 C17 C16 O10 88.4(6) . . . . ?
N3 C17 C16 O10 -152.4(5) . . . . ?
O7 C17 C16 C15 -28.6(6) . . . . ?
N3 C17 C16 C15 90.6(6) . . . . ?
O9 C15 C16 O10 48.6(8) . . . . ?
C14 C15 C16 O10 -72.5(6) . . . . ?
O9 C15 C16 C17 162.1(5) . . . . ?
C14 C15 C16 C17 40.9(6) . . . . ?
C8 C7 C6 C5 -178.2(8) . . . . ?
C3 C5 C6 C7 128.8(9) . . . . ?
C4 C5 C6 C7 -50.9(13) . . . . ?

_refine_diff_density_max         0.612
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_33_a
_audit_block_doi                 10.5517/ccdc.csd.cc2g2940
_database_code_depnum_ccdc_archive 'CCDC 2266321'
loop_
_audit_author_name
_audit_author_address
'Yaqoot Khan'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_audit_creation_date             2024-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H41 Cd N8 O16 P2, H O, 3(O), H2 O'
_chemical_formula_sum            'C30 H44 Cd N8 O21 P2'
_chemical_formula_weight         1027.07
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.813(5)
_cell_length_b                   14.472(6)
_cell_length_c                   20.721(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4142(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13987
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.693
_diffrn_reflns_theta_min         1.716
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.863
_reflns_number_gt                6239
_reflns_number_total             7089
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.859
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Flack x determined using 2301 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7089
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0727P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1332
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C7-C13
 1.45 with sigma of 0.02
 H9B-H9A
 1.2 with sigma of 0.02
 Cd1-H11A \\sim Cd1-H11B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Y: Cd1(0.536719)
5.a Rotating group:
 O14(H14A,H14B)
5.b Ternary CH refined with riding coordinates:
 C3(H3), C8(H8), C11(H11), C18(H18), C21(H21), C22(H22)
5.c Secondary CH2 refined with riding coordinates:
 C7(H7C,H7D), C13(H13A,H13B), C14(H14C,H14D), C15(H15A,H15B), C27(H27A,H27B),
 C29(H29A,H29B)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4), C9(H9), C10(H10), C16(H16), C17(H17), C19(H19),
 C20(H20), C23(H23), C26(H26), C28(H28)
5.e X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N7(H7A,H7B)
5.f Idealised tetrahedral OH refined as rotating group:
 O15(H15), O20(H20A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
P1 P -0.05612(15) 0.72098(14) 0.36865(10) 0.0231(5) Uani 1 1 d . . . . .
C1 C 0.1848(7) 0.5056(8) 0.2119(5) 0.047(3) Uani 1 1 d . . . . .
H1 H 0.150634 0.488663 0.175030 0.056 Uiso 1 1 calc R U . . .
N1 N 0.8078(5) 0.5505(5) 0.2473(3) 0.0297(18) Uani 1 1 d . . . . .
Cd1 Cd -0.02977(4) 0.536719 0.26386(3) 0.02433(18) Uani 1 1 d D . . . .
O1 O -0.0309(5) 0.7761(4) 0.3104(3) 0.0354(14) Uani 1 1 d . . . . .
P2 P -0.07019(17) 0.40163(15) 0.39914(11) 0.0261(5) Uani 1 1 d . . . . .
N2 N 0.3970(7) 0.2880(6) 0.2879(4) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.453(7) 0.284(5) 0.274(4) 0.02(2) Uiso 1 1 d . . . . .
C2 C 0.6706(8) 0.5531(8) 0.1787(5) 0.048(3) Uani 1 1 d . . . . .
H2A H 0.646790 0.552980 0.136745 0.057 Uiso 1 1 calc R U . . .
O3 O 0.4703(6) 0.7700(7) 0.3545(3) 0.062(2) Uani 1 1 d . . . . .
N3 N 0.4055(6) 0.7906(6) 0.2551(4) 0.038(2) Uani 1 1 d . . . . .
C3 C 0.2802(9) 0.3346(12) 0.4468(5) 0.070(4) Uani 1 1 d . . . . .
H3 H 0.339268 0.325264 0.472151 0.084 Uiso 1 1 calc R U . . .
C4 C 0.2252(7) 0.2895(7) 0.2733(5) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.170873 0.285998 0.246903 0.042 Uiso 1 1 calc R U . . .
N4 N 0.2948(6) 0.3070(7) 0.3762(4) 0.043(2) Uani 1 1 d . . . . .
O4 O -0.1577(5) 0.7387(4) 0.3925(3) 0.0377(16) Uani 1 1 d . . . . .
C5 C 0.6096(8) 0.5501(11) 0.2289(6) 0.066(4) Uani 1 1 d . . . . .
N5 N 0.3343(6) 0.2732(7) 0.1859(4) 0.045(2) Uani 1 1 d . . . . .
H5A H 0.392197 0.270267 0.170856 0.054 Uiso 1 1 calc R U . . .
H5B H 0.285563 0.269809 0.160145 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3204(7) 0.2826(6) 0.2469(4) 0.031(2) Uani 1 1 d . . . . .
N6 N 0.3057(6) 0.7788(6) 0.3467(4) 0.0362(19) Uani 1 1 d . . . . .
O6 O -0.0369(5) 0.6203(4) 0.3599(3) 0.0280(13) Uani 1 1 d . . . . .
O7 O 0.4594(6) 0.3061(7) 0.3882(3) 0.065(2) Uani 1 1 d . . . . .
N7 N 0.3365(7) 0.8146(7) 0.1559(4) 0.048(2) Uani 1 1 d . . . . .
H7A H 0.393556 0.813638 0.139297 0.058 Uiso 1 1 calc R U . . .
H7B H 0.286780 0.822912 0.131586 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4418(13) 0.5231(15) 0.2697(8) 0.115(6) Uani 1 1 d D U . . .
H7C H 0.459935 0.559978 0.306884 0.138 Uiso 1 1 calc R U . . .
H7D H 0.458503 0.459666 0.279899 0.138 Uiso 1 1 calc R U . . .
N8 N 0.1352(5) 0.5317(5) 0.2612(4) 0.0352(17) Uani 1 1 d . . . . .
C8 C 0.1828(8) 0.8329(7) 0.4904(5) 0.041(3) Uani 1 1 d . . . . .
H8 H 0.131386 0.867887 0.468828 0.050 Uiso 1 1 calc R U . . .
O8 O -0.0533(5) 0.4160(4) 0.3294(3) 0.0322(15) Uani 1 1 d . . . . .
C9 C 0.6480(8) 0.5467(11) 0.2903(6) 0.056(3) Uani 1 1 d . . . . .
H9 H 0.607666 0.546053 0.326228 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2263(7) 0.7928(7) 0.3101(5) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.166055 0.793341 0.330176 0.045 Uiso 1 1 calc R U . . .
O10 O 0.0305(5) 0.3624(4) 0.4251(3) 0.0368(15) Uani 1 1 d . . . . .
O11 O -0.0350(6) 0.4449(4) 0.1731(3) 0.0405(16) Uani 1 1 d . . . . .
H11A H -0.003(9) 0.396(7) 0.175(5) 0.061 Uiso 1 1 d D U . . .
H11B H -0.045(9) 0.473(8) 0.138(4) 0.061 Uiso 1 1 d D U . . .
C11 C 0.2955(9) 0.7635(9) 0.4171(5) 0.050(3) Uani 1 1 d . . . . .
H11 H 0.353669 0.732703 0.433538 0.060 Uiso 1 1 calc R U . . .
O12 O -0.1517(5) 0.3399(5) 0.4188(3) 0.0429(17) Uani 1 1 d . . . . .
C12 C 0.3251(7) 0.8034(7) 0.2192(4) 0.033(2) Uani 1 1 d . . . . .
O13 O -0.0850(6) 0.4931(4) 0.4356(3) 0.0471(19) Uani 1 1 d . . . . .
C13 C 0.5016(9) 0.5501(14) 0.2194(6) 0.084(4) Uani 1 1 d D U . . .
H13A H 0.482849 0.612198 0.207032 0.100 Uiso 1 1 calc R U . . .
H13B H 0.487637 0.510253 0.182906 0.100 Uiso 1 1 calc R U . . .
O14 O -0.0184(5) 0.6705(4) 0.2037(3) 0.0392(15) Uani 1 1 d . . . . .
H14A H -0.021842 0.716900 0.228776 0.059 Uiso 1 1 d R U . . .
H14B H 0.037617 0.674210 0.186896 0.059 Uiso 1 1 d R U . . .
C14 C 0.0407(8) 0.3271(7) 0.4884(4) 0.040(2) Uani 1 1 d . . . . .
H14C H 0.022069 0.262511 0.489133 0.048 Uiso 1 1 calc R U . . .
H14D H -0.001598 0.360634 0.517510 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0584(7) 0.7084(7) 0.4736(4) 0.035(2) Uani 1 1 d . . . . .
H15A H 0.052424 0.642742 0.465093 0.042 Uiso 1 1 calc R U . . .
H15B H 0.022993 0.722287 0.512857 0.042 Uiso 1 1 calc R U . . .
O15 O 0.2322(7) 0.4510(6) 0.5642(4) 0.065(2) Uani 1 1 d . . . . .
H15 H 0.256553 0.502497 0.561421 0.098 Uiso 1 1 calc R U . . .
O16 O 0.0193(6) 0.7591(4) 0.4217(3) 0.0467(19) Uani 1 1 d . . . . .
C16 C 0.2304(7) 0.8057(7) 0.2472(5) 0.039(3) Uani 1 1 d . . . . .
H16 H 0.175182 0.815733 0.222487 0.047 Uiso 1 1 calc R U . . .
C17 C 0.2163(7) 0.3011(7) 0.3369(4) 0.037(2) Uani 1 1 d . . . . .
H17 H 0.154716 0.305335 0.354763 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1645(7) 0.7335(6) 0.4823(4) 0.0268(19) Uani 1 1 d . . . . .
H18 H 0.190612 0.700061 0.519603 0.032 Uiso 1 1 calc R U . . .
O18 O 0.2035(5) 0.2806(5) 0.4701(3) 0.0459(18) Uani 1 1 d . . . . .
C19 C 0.2848(9) 0.5008(10) 0.2092(6) 0.069(4) Uani 1 1 d . . . . .
H19 H 0.316820 0.481010 0.172186 0.082 Uiso 1 1 calc R U . . .
C20 C 0.1867(7) 0.5603(8) 0.3131(6) 0.048(3) Uani 1 1 d . . . . .
H20 H 0.153214 0.583721 0.348401 0.057 Uiso 1 1 calc R U . . .
O20 O 0.1884(6) 0.8603(5) 0.5555(3) 0.0460(18) Uani 1 1 d . . . . .
H20A H 0.244331 0.854825 0.568239 0.069 Uiso 1 1 calc R U . . .
O21 O 0.2151(5) 0.7059(5) 0.4259(3) 0.0414(17) Uani 1 1 d . . . . .
C21 C 0.1827(10) 0.4323(8) 0.5098(6) 0.061(4) Uani 1 1 d . . . . .
H21 H 0.129610 0.476644 0.504853 0.073 Uiso 1 1 calc R U . . .
C22 C 0.1433(8) 0.3368(7) 0.5101(5) 0.036(2) Uani 1 1 d . . . . .
H22 H 0.147620 0.313097 0.554278 0.043 Uiso 1 1 calc R U . . .
C23 C 0.2836(10) 0.5564(10) 0.3161(8) 0.068(4) Uani 1 1 d . . . . .
H23 H 0.315182 0.574084 0.353738 0.081 Uiso 1 1 calc R U . . .
C24 C 0.3979(8) 0.7801(7) 0.3199(5) 0.036(2) Uani 1 1 d . . . . .
C25 C 0.3356(8) 0.5271(10) 0.2650(7) 0.073(4) Uani 1 1 d . . . . .
C26 C 0.7486(7) 0.5443(8) 0.2974(5) 0.040(2) Uani 1 1 d . . . . .
H26 H 0.774715 0.538297 0.338562 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2776(12) 0.8470(11) 0.4542(6) 0.083(6) Uani 1 1 d . . . . .
H27A H 0.272832 0.900001 0.425796 0.100 Uiso 1 1 calc R U . . .
H27B H 0.330063 0.857587 0.484474 0.100 Uiso 1 1 calc R U . . .
C28 C 0.7679(7) 0.5562(7) 0.1897(5) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.808649 0.562879 0.154217 0.043 Uiso 1 1 calc R U . . .
C29 C 0.2441(14) 0.4336(11) 0.4515(7) 0.089(6) Uani 1 1 d . . . . .
H29A H 0.297622 0.476500 0.456451 0.107 Uiso 1 1 calc R U . . .
H29B H 0.206919 0.450633 0.413639 0.107 Uiso 1 1 calc R U . . .
C30 C 0.3879(8) 0.3008(8) 0.3530(5) 0.043(3) Uani 1 1 d . . . . .
O17 O -0.1090(7) 0.1646(6) 0.3993(4) 0.067(3) Uani 1 1 d . . . . .
H17A H -0.116(12) 0.228(11) 0.411(7) 0.101 Uiso 1 1 d . U . . .
O2 O -0.0335(8) 0.5389(6) 0.0514(4) 0.080(3) Uani 1 1 d . . . . .
O9 O 0.3429(8) 0.5967(6) 0.5493(5) 0.075(3) Uani 1 1 d . . . . .
H9A H 0.389(13) 0.544(10) 0.554(7) 0.113 Uiso 1 1 d D U . . .
H9B H 0.390(13) 0.604(11) 0.514(7) 0.113 Uiso 1 1 d D U . . .
O19 O 0.0205(12) 0.4338(10) -0.0612(7) 0.130(5) Uani 1 1 d . . . . .
O5 O -0.2160(13) 0.5772(11) 0.0037(9) 0.162(6) Uani 1 1 d . 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
P1 O1 1.488(6) . ?
P1 O4 1.509(7) . ?
P1 O6 1.492(6) . ?
P1 O16 1.612(7) . ?
C1 H1 0.9300 . ?
C1 N8 1.286(13) . ?
C1 C19 1.384(15) . ?
N1 Cd1 2.278(7) 1_655 ?
N1 C26 1.326(12) . ?
N1 C28 1.318(12) . ?
Cd1 O6 2.331(5) . ?
Cd1 N8 2.281(7) . ?
Cd1 O8 2.236(6) . ?
Cd1 O11 2.304(6) . ?
Cd1 O14 2.309(6) . ?
P2 O8 1.479(6) . ?
P2 O10 1.597(7) . ?
P2 O12 1.494(7) . ?
P2 O13 1.538(7) . ?
N2 H2 0.83(10) . ?
N2 C6 1.358(12) . ?
N2 C30 1.368(14) . ?
C2 H2A 0.9300 . ?
C2 C5 1.339(16) . ?
C2 C28 1.364(14) . ?
O3 C24 1.238(13) . ?
N3 C12 1.348(12) . ?
N3 C24 1.356(13) . ?
C3 H3 0.9800 . ?
C3 N4 1.529(15) . ?
C3 O18 1.403(14) . ?
C3 C29 1.52(2) . ?
C4 H4 0.9300 . ?
C4 C6 1.428(13) . ?
C4 C17 1.333(14) . ?
N4 C17 1.360(12) . ?
N4 C30 1.375(13) . ?
C5 C9 1.378(16) . ?
C5 C13 1.505(17) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C6 1.286(13) . ?
N6 C10 1.348(13) . ?
N6 C11 1.481(14) . ?
N6 C24 1.389(13) . ?
O7 C30 1.230(13) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C12 1.332(13) . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C7 C13 1.386(18) . ?
C7 C25 1.47(2) . ?
N8 C20 1.354(13) . ?
C8 H8 0.9800 . ?
C8 C18 1.470(13) . ?
C8 O20 1.409(12) . ?
C8 C27 1.522(17) . ?
C9 H9 0.9300 . ?
C9 C26 1.398(14) . ?
C10 H10 0.9300 . ?
C10 C16 1.319(14) . ?
O10 C14 1.413(10) . ?
O11 H11A 0.83(11) . ?
O11 H11B 0.84(10) . ?
C11 H11 0.9800 . ?
C11 O21 1.401(13) . ?
C11 C27 1.454(19) . ?
C12 C16 1.431(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
O14 H14A 0.8506 . ?
O14 H14B 0.8503 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 C22 1.493(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 O16 1.410(11) . ?
C15 C18 1.520(13) . ?
O15 H15 0.8200 . ?
O15 C21 1.346(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9800 . ?
C18 O21 1.419(11) . ?
O18 C22 1.427(12) . ?
C19 H19 0.9300 . ?
C19 C25 1.41(2) . ?
C20 H20 0.9300 . ?
C20 C23 1.341(17) . ?
O20 H20A 0.8200 . ?
C21 H21 0.9800 . ?
C21 C22 1.485(15) . ?
C21 C29 1.48(2) . ?
C22 H22 0.9800 . ?
C23 H23 0.9300 . ?
C23 C25 1.35(2) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
O17 H17A 0.96(16) . ?
O9 H9A 1.00(16) . ?
O9 H9B 0.99(16) . ?

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 P1 O4 113.1(4) . . ?
O1 P1 O6 112.5(3) . . ?
O1 P1 O16 102.6(4) . . ?
O4 P1 O16 108.6(4) . . ?
O6 P1 O4 111.8(4) . . ?
O6 P1 O16 107.6(3) . . ?
N8 C1 H1 117.4 . . ?
N8 C1 C19 125.3(11) . . ?
C19 C1 H1 117.4 . . ?
C26 N1 Cd1 118.9(6) . 1_655 ?
C28 N1 Cd1 123.7(6) . 1_655 ?
C28 N1 C26 117.1(8) . . ?
N1 Cd1 O6 92.4(2) 1_455 . ?
N1 Cd1 N8 169.4(3) 1_455 . ?
N1 Cd1 O11 84.0(3) 1_455 . ?
N1 Cd1 O14 85.0(3) 1_455 . ?
N8 Cd1 O6 94.6(3) . . ?
N8 Cd1 O11 89.6(3) . . ?
N8 Cd1 O14 86.9(3) . . ?
O8 Cd1 N1 91.0(2) . 1_455 ?
O8 Cd1 O6 83.1(2) . . ?
O8 Cd1 N8 97.8(3) . . ?
O8 Cd1 O11 92.3(2) . . ?
O8 Cd1 O14 173.3(2) . . ?
O11 Cd1 O6 174.2(3) . . ?
O11 Cd1 O14 92.6(2) . . ?
O14 Cd1 O6 91.7(2) . . ?
O8 P2 O10 104.0(4) . . ?
O8 P2 O12 118.0(4) . . ?
O8 P2 O13 112.3(4) . . ?
O12 P2 O10 110.6(4) . . ?
O12 P2 O13 106.3(4) . . ?
O13 P2 O10 104.9(4) . . ?
C6 N2 H2 120(6) . . ?
C6 N2 C30 123.6(9) . . ?
C30 N2 H2 117(6) . . ?
C5 C2 H2A 120.3 . . ?
C5 C2 C28 119.5(10) . . ?
C28 C2 H2A 120.3 . . ?
C12 N3 C24 119.9(9) . . ?
N4 C3 H3 111.6 . . ?
O18 C3 H3 111.6 . . ?
O18 C3 N4 106.5(10) . . ?
O18 C3 C29 104.8(11) . . ?
C29 C3 H3 111.6 . . ?
C29 C3 N4 110.5(12) . . ?
C6 C4 H4 120.9 . . ?
C17 C4 H4 120.9 . . ?
C17 C4 C6 118.1(9) . . ?
C17 N4 C3 119.0(9) . . ?
C17 N4 C30 122.1(9) . . ?
C30 N4 C3 118.3(9) . . ?
C2 C5 C9 118.4(10) . . ?
C2 C5 C13 121.4(11) . . ?
C9 C5 C13 120.1(11) . . ?
H5A N5 H5B 120.0 . . ?
C6 N5 H5A 120.0 . . ?
C6 N5 H5B 120.0 . . ?
N2 C6 C4 118.3(9) . . ?
N5 C6 N2 120.3(9) . . ?
N5 C6 C4 121.4(9) . . ?
C10 N6 C11 119.9(9) . . ?
C10 N6 C24 121.3(8) . . ?
C24 N6 C11 118.8(9) . . ?
P1 O6 Cd1 128.2(3) . . ?
H7A N7 H7B 120.0 . . ?
C12 N7 H7A 120.0 . . ?
C12 N7 H7B 120.0 . . ?
H7C C7 H7D 106.6 . . ?
C13 C7 H7C 106.8 . . ?
C13 C7 H7D 106.8 . . ?
C13 C7 C25 122.2(16) . . ?
C25 C7 H7C 106.8 . . ?
C25 C7 H7D 106.8 . . ?
C1 N8 Cd1 124.1(7) . . ?
C1 N8 C20 116.2(9) . . ?
C20 N8 Cd1 119.7(7) . . ?
C18 C8 H8 109.3 . . ?
C18 C8 C27 102.9(9) . . ?
O20 C8 H8 109.3 . . ?
O20 C8 C18 113.2(8) . . ?
O20 C8 C27 112.7(9) . . ?
C27 C8 H8 109.3 . . ?
P2 O8 Cd1 136.6(4) . . ?
C5 C9 H9 120.6 . . ?
C5 C9 C26 118.7(10) . . ?
C26 C9 H9 120.6 . . ?
N6 C10 H10 118.6 . . ?
C16 C10 N6 122.8(10) . . ?
C16 C10 H10 118.6 . . ?
C14 O10 P2 121.9(6) . . ?
Cd1 O11 H11A 115(7) . . ?
Cd1 O11 H11B 115(7) . . ?
H11A O11 H11B 123(10) . . ?
N6 C11 H11 109.5 . . ?
O21 C11 N6 107.0(9) . . ?
O21 C11 H11 109.5 . . ?
O21 C11 C27 106.8(10) . . ?
C27 C11 N6 114.5(10) . . ?
C27 C11 H11 109.5 . . ?
N3 C12 C16 122.2(8) . . ?
N7 C12 N3 117.6(9) . . ?
N7 C12 C16 120.2(9) . . ?
C5 C13 H13A 107.5 . . ?
C5 C13 H13B 107.5 . . ?
C7 C13 C5 119.5(14) . . ?
C7 C13 H13A 107.5 . . ?
C7 C13 H13B 107.5 . . ?
H13A C13 H13B 107.0 . . ?
Cd1 O14 H14A 109.1 . . ?
Cd1 O14 H14B 109.6 . . ?
H14A O14 H14B 104.5 . . ?
O10 C14 H14C 109.7 . . ?
O10 C14 H14D 109.7 . . ?
O10 C14 C22 109.8(8) . . ?
H14C C14 H14D 108.2 . . ?
C22 C14 H14C 109.7 . . ?
C22 C14 H14D 109.7 . . ?
H15A C15 H15B 108.2 . . ?
O16 C15 H15A 109.7 . . ?
O16 C15 H15B 109.7 . . ?
O16 C15 C18 109.6(8) . . ?
C18 C15 H15A 109.7 . . ?
C18 C15 H15B 109.7 . . ?
C21 O15 H15 109.5 . . ?
C15 O16 P1 126.2(6) . . ?
C10 C16 C12 115.9(9) . . ?
C10 C16 H16 122.1 . . ?
C12 C16 H16 122.1 . . ?
C4 C17 N4 121.8(9) . . ?
C4 C17 H17 119.1 . . ?
N4 C17 H17 119.1 . . ?
C8 C18 C15 114.4(8) . . ?
C8 C18 H18 109.3 . . ?
C15 C18 H18 109.3 . . ?
O21 C18 C8 106.5(8) . . ?
O21 C18 C15 108.1(7) . . ?
O21 C18 H18 109.3 . . ?
C3 O18 C22 108.9(9) . . ?
C1 C19 H19 121.6 . . ?
C1 C19 C25 116.8(12) . . ?
C25 C19 H19 121.6 . . ?
N8 C20 H20 118.4 . . ?
C23 C20 N8 123.2(12) . . ?
C23 C20 H20 118.4 . . ?
C8 O20 H20A 109.5 . . ?
C11 O21 C18 109.3(8) . . ?
O15 C21 H21 109.6 . . ?
O15 C21 C22 111.7(9) . . ?
O15 C21 C29 112.9(12) . . ?
C22 C21 H21 109.6 . . ?
C29 C21 H21 109.6 . . ?
C29 C21 C22 103.1(11) . . ?
C14 C22 H22 107.9 . . ?
O18 C22 C14 108.9(8) . . ?
O18 C22 C21 108.3(9) . . ?
O18 C22 H22 107.9 . . ?
C21 C22 C14 115.7(9) . . ?
C21 C22 H22 107.9 . . ?
C20 C23 H23 119.7 . . ?
C20 C23 C25 120.6(13) . . ?
C25 C23 H23 119.7 . . ?
O3 C24 N3 121.6(9) . . ?
O3 C24 N6 120.5(9) . . ?
N3 C24 N6 117.9(9) . . ?
C19 C25 C7 122.8(15) . . ?
C23 C25 C7 119.4(14) . . ?
C23 C25 C19 117.7(11) . . ?
N1 C26 C9 121.9(10) . . ?
N1 C26 H26 119.0 . . ?
C9 C26 H26 119.0 . . ?
C8 C27 H27A 110.3 . . ?
C8 C27 H27B 110.3 . . ?
C11 C27 C8 107.2(10) . . ?
C11 C27 H27A 110.3 . . ?
C11 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
N1 C28 C2 124.1(10) . . ?
N1 C28 H28 117.9 . . ?
C2 C28 H28 117.9 . . ?
C3 C29 H29A 111.1 . . ?
C3 C29 H29B 111.1 . . ?
C21 C29 C3 103.2(12) . . ?
C21 C29 H29A 111.1 . . ?
C21 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
N2 C30 N4 116.1(9) . . ?
O7 C30 N2 121.3(10) . . ?
O7 C30 N4 122.6(10) . . ?
H9A O9 H9B 74(8) . . ?

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
_geom_hbond_publ_flag
N2 H2 N3 0.83(10) 2.05(10) 2.871(12) 172(8) 3_645 yes
N5 H5A O3 0.86 1.97 2.827(12) 173.6 3_645 yes
N5 H5B O4 0.86 2.12 2.972(11) 168.8 3_545 yes
N7 H7A O7 0.86 2.11 2.966(12) 171.9 3_655 yes
O11 H11A O1 0.83(11) 1.83(11) 2.630(9) 162(12) 3_545 yes
O11 H11B O2 0.84(10) 2.04(10) 2.866(11) 166(12) . yes
O14 H14A O1 0.85 1.90 2.693(9) 154.7 . yes
O14 H14B O17 0.85 2.05 2.767(11) 142.3 3 yes
O15 H15 O9 0.82 1.83 2.623(14) 162.7 . yes
O20 H20A O4 0.82 2.08 2.781(10) 143.3 4_566 yes
O17 H17A O12 0.96(16) 1.70(17) 2.635(11) 166(15) . yes

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
C1 N8 C20 C23 -4.5(17) . . . . ?
C1 C19 C25 C7 178.3(13) . . . . ?
C1 C19 C25 C23 -1.1(19) . . . . ?
Cd1 N1 C26 C9 -176.2(10) 1_655 . . . ?
Cd1 N1 C28 C2 171.6(8) 1_655 . . . ?
Cd1 N8 C20 C23 177.6(10) . . . . ?
O1 P1 O6 Cd1 -24.4(6) . . . . ?
O1 P1 O16 C15 -149.5(8) . . . . ?
P2 O10 C14 C22 -153.7(7) . . . . ?
C2 C5 C9 C26 -2(2) . . . . ?
C2 C5 C13 C7 163.3(17) . . . . ?
N3 C12 C16 C10 -1.3(15) . . . . ?
C3 N4 C17 C4 171.0(11) . . . . ?
C3 N4 C30 N2 -171.6(11) . . . . ?
C3 N4 C30 O7 8.4(18) . . . . ?
C3 O18 C22 C14 128.8(9) . . . . ?
C3 O18 C22 C21 2.1(12) . . . . ?
N4 C3 O18 C22 -139.3(10) . . . . ?
N4 C3 C29 C21 148.2(10) . . . . ?
O4 P1 O6 Cd1 104.1(5) . . . . ?
O4 P1 O16 C15 90.5(9) . . . . ?
C5 C2 C28 N1 4.7(19) . . . . ?
C5 C9 C26 N1 4(2) . . . . ?
C6 N2 C30 N4 0.8(16) . . . . ?
C6 N2 C30 O7 -179.3(11) . . . . ?
C6 C4 C17 N4 0.4(15) . . . . ?
N6 C10 C16 C12 0.5(16) . . . . ?
N6 C11 O21 C18 -142.8(8) . . . . ?
N6 C11 C27 C8 122.2(10) . . . . ?
O6 P1 O16 C15 -30.6(9) . . . . ?
N7 C12 C16 C10 179.2(10) . . . . ?
N8 C1 C19 C25 -0.4(19) . . . . ?
N8 C20 C23 C25 3(2) . . . . ?
C8 C18 O21 C11 28.2(10) . . . . ?
O8 P2 O10 C14 -170.8(7) . . . . ?
C9 C5 C13 C7 -17(3) . . . . ?
C10 N6 C11 O21 40.7(14) . . . . ?
C10 N6 C11 C27 -77.4(14) . . . . ?
C10 N6 C24 O3 177.7(11) . . . . ?
C10 N6 C24 N3 -3.6(15) . . . . ?
O10 P2 O8 Cd1 -105.7(6) . . . . ?
O10 C14 C22 O18 -64.4(10) . . . . ?
O10 C14 C22 C21 57.9(12) . . . . ?
C11 N6 C10 C16 -179.2(10) . . . . ?
C11 N6 C24 O3 -1.1(15) . . . . ?
C11 N6 C24 N3 177.6(10) . . . . ?
O12 P2 O8 Cd1 131.4(5) . . . . ?
O12 P2 O10 C14 -43.2(8) . . . . ?
C12 N3 C24 O3 -178.6(10) . . . . ?
C12 N3 C24 N6 2.8(14) . . . . ?
O13 P2 O8 Cd1 7.2(7) . . . . ?
O13 P2 O10 C14 71.1(8) . . . . ?
C13 C5 C9 C26 178.3(14) . . . . ?
C13 C7 C25 C19 41(3) . . . . ?
C13 C7 C25 C23 -139.2(19) . . . . ?
C15 C18 O21 C11 151.5(8) . . . . ?
O15 C21 C22 C14 135.1(11) . . . . ?
O15 C21 C22 O18 -102.3(12) . . . . ?
O15 C21 C29 C3 89.2(13) . . . . ?
O16 P1 O6 Cd1 -136.8(5) . . . . ?
O16 C15 C18 C8 54.7(10) . . . . ?
O16 C15 C18 O21 -63.6(9) . . . . ?
C17 C4 C6 N2 0.2(14) . . . . ?
C17 C4 C6 N5 -178.6(10) . . . . ?
C17 N4 C30 N2 -0.1(17) . . . . ?
C17 N4 C30 O7 179.9(11) . . . . ?
C18 C8 C27 C11 12.3(13) . . . . ?
C18 C15 O16 P1 140.5(7) . . . . ?
O18 C3 N4 C17 47.3(16) . . . . ?
O18 C3 N4 C30 -140.9(11) . . . . ?
O18 C3 C29 C21 33.8(14) . . . . ?
C19 C1 N8 Cd1 -179.1(9) . . . . ?
C19 C1 N8 C20 3.1(16) . . . . ?
C20 C23 C25 C7 -179.7(14) . . . . ?
C20 C23 C25 C19 0(2) . . . . ?
O20 C8 C18 C15 94.9(10) . . . . ?
O20 C8 C18 O21 -145.8(8) . . . . ?
O20 C8 C27 C11 134.6(11) . . . . ?
O21 C11 C27 C8 3.9(14) . . . . ?
C22 C21 C29 C3 -31.5(14) . . . . ?
C24 N3 C12 N7 179.1(9) . . . . ?
C24 N3 C12 C16 -0.4(15) . . . . ?
C24 N6 C10 C16 2.0(16) . . . . ?
C24 N6 C11 O21 -140.4(9) . . . . ?
C24 N6 C11 C27 101.4(13) . . . . ?
C25 C7 C13 C5 176.1(16) . . . . ?
C26 N1 C28 C2 -2.4(15) . . . . ?
C27 C8 C18 C15 -143.2(9) . . . . ?
C27 C8 C18 O21 -23.9(10) . . . . ?
C27 C11 O21 C18 -19.8(13) . . . . ?
C28 N1 C26 C9 -1.9(16) . . . . ?
C28 C2 C5 C9 -2(2) . . . . ?
C28 C2 C5 C13 177.7(14) . . . . ?
C29 C3 N4 C17 -66.0(15) . . . . ?
C29 C3 N4 C30 105.8(14) . . . . ?
C29 C3 O18 C22 -22.1(13) . . . . ?
C29 C21 C22 C14 -103.3(13) . . . . ?
C29 C21 C22 O18 19.3(13) . . . . ?
C30 N2 C6 C4 -0.8(15) . . . . ?
C30 N2 C6 N5 178.0(10) . . . . ?
C30 N4 C17 C4 -0.4(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2g2951
_database_code_depnum_ccdc_archive 'CCDC 2266322'
loop_
_audit_author_name
_audit_author_address
'Yaqoot Khan'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_audit_creation_date             2024-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H16 Cd N4 O4, C9 H12 N3 O8 P, 3(H2 O)'
_chemical_formula_sum            'C19 H34 Cd N7 O15 P'
_chemical_formula_weight         743.90
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.3779(13)
_cell_length_b                   12.2117(18)
_cell_length_c                   13.6250(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.071(4)
_cell_angle_gamma                90
_cell_volume                     1499.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.345
_cell_measurement_theta_min      2.260
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20743
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.697
_diffrn_reflns_theta_min         1.555
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.835
_reflns_number_gt                8136
_reflns_number_total             8886
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 3455 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8886
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0655
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H3B-O14_$1
 1.88 with sigma of 0.02
 H13A-H10A
 2.12 with sigma of 0.02
 H14C-O13
 2.12 with sigma of 0.02
 O11-H14D_$2
 2.12 with sigma of 0.02
 H14C-H7A_$3
 2.12 with sigma of 0.02
 H14C_$4-H7A
 2.12 with sigma of 0.02
 H2A-H2B
 1.2 with sigma of 0.02
 H10A-H13A
 2.1 with sigma of 0.02
 Cd1-H2A \\sim Cd1-H2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Rotating group:
 O1(H1A,H1B), O3(H3A,H3B), O4(H4A,H4B)
4.b Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C12(H12), C17(H17)
4.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C15(H15), C18(H18),
 C16(H16), C19(H19)
4.e X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
4.f Idealised tetrahedral OH refined as rotating group:
 O10(H10A), O11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7075(4) 0.2324(3) 0.8390(2) 0.0334(9) Uani 1 1 d . . . . .
O1 O 0.8884(3) 0.3035(2) 0.4950(2) 0.0369(6) Uani 1 1 d . . . . .
H1A H 0.962880 0.260309 0.507347 0.055 Uiso 1 1 d R U . . .
H1B H 0.892531 0.338028 0.441195 0.055 Uiso 1 1 d R U . . .
Cd1 Cd 0.67735(2) 0.20531(2) 0.46162(2) 0.02415(6) Uani 1 1 d D . . . .
N1 N 0.6908(3) 0.2196(4) 0.63450(19) 0.0329(8) Uani 1 1 d . . . . .
C2 C 0.6599(4) 0.1809(3) 1.0841(2) 0.0323(9) Uani 1 1 d . . . . .
N2 N 0.7110(4) 0.2461(3) 0.9446(2) 0.0454(9) Uani 1 1 d . . . . .
O2 O 0.7982(3) 0.0458(2) 0.4898(3) 0.0421(7) Uani 1 1 d . . . . .
H2A H 0.769(5) -0.009(3) 0.472(4) 0.063 Uiso 1 1 d D U . . .
H2B H 0.882(5) 0.039(4) 0.503(4) 0.063 Uiso 1 1 d D U . . .
C3 C 0.7113(5) 0.1332(4) 0.7944(3) 0.0374(9) Uani 1 1 d . . . . .
H3 H 0.719376 0.068901 0.832134 0.045 Uiso 1 1 calc R U . . .
O3 O 0.5342(3) 0.3603(2) 0.4190(2) 0.0352(6) Uani 1 1 d . . . . .
H3A H 0.589041 0.418130 0.413913 0.053 Uiso 1 1 d R U . . .
H3B H 0.472954 0.355010 0.356668 0.053 Uiso 1 1 d DR U . . .
N3 N 0.6554(3) 0.1676(3) 0.9786(2) 0.0349(7) Uani 1 1 d . . . . .
O4 O 0.4491(3) 0.1146(2) 0.4259(2) 0.0433(7) Uani 1 1 d . . . . .
H4A H 0.379282 0.153338 0.383346 0.065 Uiso 1 1 d R U . . .
H4B H 0.416291 0.109969 0.480707 0.065 Uiso 1 1 d R U . . .
C4 C 0.6110(5) 0.1026(4) 1.2316(3) 0.0367(8) Uani 1 1 d . . . . .
H4 H 0.576996 0.044020 1.262460 0.044 Uiso 1 1 calc R U . . .
N4 N 0.6614(3) 0.1903(3) 1.2874(2) 0.0337(8) Uani 1 1 d . . . . .
C6 C 0.7027(5) 0.1302(4) 0.6910(3) 0.0347(9) Uani 1 1 d . . . . .
H6 H 0.705451 0.062564 0.660224 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7100(6) 0.2746(4) 1.2427(3) 0.0464(11) Uani 1 1 d . . . . .
H7 H 0.743492 0.337054 1.281216 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7125(5) 0.2728(4) 1.1409(3) 0.0470(11) Uani 1 1 d . . . . .
H9 H 0.748768 0.332016 1.112199 0.056 Uiso 1 1 calc R U . . .
C10 C 0.6063(4) 0.0937(3) 1.1288(3) 0.0363(8) Uani 1 1 d . . . . .
H10 H 0.568533 0.031411 1.091367 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7010(6) 0.3266(4) 0.7836(3) 0.0463(11) Uani 1 1 d . . . . .
H15 H 0.702872 0.395036 0.813910 0.056 Uiso 1 1 calc R U . . .
C18 C 0.6914(6) 0.3161(4) 0.6795(3) 0.0421(11) Uani 1 1 d . . . . .
H18 H 0.685133 0.379284 0.640399 0.051 Uiso 1 1 calc R U . . .
P1 P 1.19310(9) 0.09130(7) 0.58623(6) 0.02269(16) Uani 1 1 d . . . . .
N5 N 1.1358(4) 0.3936(3) 0.8681(2) 0.0341(7) Uani 1 1 d . . . . .
C5 C 1.2927(5) 0.1455(3) 0.8780(3) 0.0320(8) Uani 1 1 d . . . . .
H5 H 1.360160 0.108328 0.936420 0.038 Uiso 1 1 calc R U . . .
O5 O 1.1291(3) 0.18167(18) 0.51056(18) 0.0325(6) Uani 1 1 d . . . . .
O6 O 1.0841(3) 0.0000(2) 0.5870(2) 0.0349(5) Uani 1 1 d . . . . .
N6 N 0.9975(4) 0.5576(3) 0.8549(2) 0.0411(8) Uani 1 1 d . . . . .
N7 N 0.9165(5) 0.6434(3) 0.6998(3) 0.0604(11) Uani 1 1 d . . . . .
H7A H 0.883324 0.696155 0.729043 0.072 Uiso 1 1 calc DR U . . .
H7B H 0.906349 0.645498 0.635151 0.072 Uiso 1 1 calc R U . . .
O7 O 1.2249(3) 0.1526(2) 0.69513(17) 0.0314(5) Uani 1 1 d . . . . .
O8 O 1.3396(3) 0.0489(3) 0.5752(2) 0.0328(6) Uani 1 1 d . . . . .
C8 C 1.1362(4) 0.1329(3) 0.8868(3) 0.0318(7) Uani 1 1 d . . . . .
H8 H 1.065873 0.152210 0.821335 0.038 Uiso 1 1 calc R U . . .
O9 O 1.3223(3) 0.2611(3) 0.8885(2) 0.0365(7) Uani 1 1 d . . . . .
O10 O 1.1143(4) 0.0232(3) 0.9095(3) 0.0494(8) Uani 1 1 d . . . . .
H10A H 1.046122 0.019352 0.936215 0.074 Uiso 1 1 calc DR U . . .
C11 C 1.0747(4) 0.4769(3) 0.9140(3) 0.0370(8) Uani 1 1 d . . . . .
O11 O 1.2033(3) 0.1852(3) 1.06746(17) 0.0429(7) Uani 1 1 d D . . . .
H11 H 1.150467 0.141179 1.086450 0.064 Uiso 1 1 calc R U . . .
C12 C 1.2260(4) 0.3108(3) 0.9384(3) 0.0322(7) Uani 1 1 d . . . . .
H12 H 1.284386 0.347023 1.000776 0.039 Uiso 1 1 calc R U . . .
O12 O 1.0943(3) 0.4726(3) 1.00790(19) 0.0490(8) Uani 1 1 d . . . . .
C13 C 0.9831(5) 0.5590(3) 0.7543(3) 0.0390(9) Uani 1 1 d . . . . .
C14 C 1.3220(4) 0.1023(3) 0.7821(3) 0.0338(8) Uani 1 1 d . . . . .
H14A H 1.424084 0.117095 0.783355 0.041 Uiso 1 1 calc R U . . .
H14B H 1.307230 0.023595 0.778362 0.041 Uiso 1 1 calc R U . . .
C16 C 1.0383(5) 0.4698(3) 0.7067(3) 0.0403(9) Uani 1 1 d . . . . .
H16 H 1.021189 0.467468 0.636173 0.048 Uiso 1 1 calc R U . . .
C17 C 1.1303(4) 0.2207(4) 0.9664(2) 0.0319(8) Uani 1 1 d . . . . .
H17 H 1.028689 0.245553 0.959886 0.038 Uiso 1 1 calc R U . . .
C19 C 1.1133(5) 0.3914(3) 0.7646(3) 0.0389(9) Uani 1 1 d . . . . .
H19 H 1.151416 0.333904 0.734918 0.047 Uiso 1 1 calc R U . . .
O15 O 0.3347(5) 0.3558(4) 0.5531(4) 0.0679(13) Uani 1 1 d . U . . .
H15A H 0.265(8) 0.307(6) 0.515(5) 0.102 Uiso 1 1 d . U . . .
H15B H 0.406(8) 0.341(6) 0.519(5) 0.102 Uiso 1 1 d . U . . .
O13 O 0.9536(4) -0.0889(3) 0.7345(3) 0.0521(8) Uani 1 1 d D . . . .
H13A H 0.995(6) -0.081(4) 0.806(4) 0.078 Uiso 1 1 d D U . . .
H13B H 0.991(7) -0.065(5) 0.679(4) 0.078 Uiso 1 1 d . U . . .
O14 O 0.6934(4) -0.1781(4) 0.7522(3) 0.0815(14) Uani 1 1 d . . . . .
H14C H 0.750(4) -0.164(2) 0.735(6) 0.122 Uiso 1 1 d D U . . .
H14D H 0.694(8) -0.201(5) 0.818(4) 0.122 Uiso 1 1 d . 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
C1 N2 1.440(4) . ?
C1 C3 1.360(6) . ?
C1 C15 1.368(6) . ?
O1 H1A 0.8541 . ?
O1 H1B 0.8554 . ?
O1 Cd1 2.251(2) . ?
Cd1 N1 2.330(2) . ?
Cd1 O2 2.232(3) . ?
Cd1 O3 2.300(3) . ?
Cd1 O4 2.338(3) . ?
Cd1 N4 2.344(3) 1_554 ?
N1 C6 1.323(5) . ?
N1 C18 1.328(6) . ?
C2 N3 1.436(4) . ?
C2 C9 1.375(5) . ?
C2 C10 1.387(5) . ?
N2 N3 1.241(5) . ?
O2 H2A 0.74(4) . ?
O2 H2B 0.76(4) . ?
C3 H3 0.9300 . ?
C3 C6 1.389(6) . ?
O3 H3A 0.8876 . ?
O3 H3B 0.8862 . ?
O4 H4A 0.8822 . ?
O4 H4B 0.8844 . ?
C4 H4 0.9300 . ?
C4 N4 1.322(5) . ?
C4 C10 1.393(5) . ?
N4 C7 1.339(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C9 1.394(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C15 H15 0.9300 . ?
C15 C18 1.402(6) . ?
C18 H18 0.9300 . ?
P1 O5 1.516(2) . ?
P1 O6 1.514(3) . ?
P1 O7 1.614(2) . ?
P1 O8 1.514(3) . ?
N5 C11 1.397(5) . ?
N5 C12 1.485(5) . ?
N5 C19 1.368(5) . ?
C5 H5 0.9800 . ?
C5 C8 1.513(6) . ?
C5 O9 1.438(4) . ?
C5 C14 1.504(5) . ?
N6 C11 1.349(5) . ?
N6 C13 1.340(5) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C13 1.322(5) . ?
O7 C14 1.419(4) . ?
C8 H8 0.9800 . ?
C8 O10 1.402(5) . ?
C8 C17 1.537(5) . ?
O9 C12 1.410(5) . ?
O10 H10A 0.8200 . ?
C11 O12 1.242(4) . ?
O11 H11 0.8200 . ?
O11 C17 1.426(4) . ?
C12 H12 0.9800 . ?
C12 C17 1.533(5) . ?
C13 C16 1.435(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C19 1.313(6) . ?
C17 H17 0.9800 . ?
C19 H19 0.9300 . ?
O15 H15A 0.93(8) . ?
O15 H15B 0.93(7) . ?
O13 H13A 0.95(5) . ?
O13 H13B 0.96(6) . ?
O14 H14C 0.66(4) . ?
O14 H14D 0.93(5) . ?

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
C3 C1 N2 123.6(3) . . ?
C3 C1 C15 120.4(3) . . ?
C15 C1 N2 116.0(3) . . ?
H1A O1 H1B 104.2 . . ?
Cd1 O1 H1A 109.6 . . ?
Cd1 O1 H1B 109.6 . . ?
O1 Cd1 N1 87.56(11) . . ?
O1 Cd1 O3 91.82(9) . . ?
O1 Cd1 O4 176.06(11) . . ?
O1 Cd1 N4 93.00(11) . 1_554 ?
N1 Cd1 O4 92.06(10) . . ?
N1 Cd1 N4 179.43(12) . 1_554 ?
O2 Cd1 O1 93.09(10) . . ?
O2 Cd1 N1 90.50(13) . . ?
O2 Cd1 O3 173.91(10) . . ?
O2 Cd1 O4 90.83(10) . . ?
O2 Cd1 N4 89.60(13) . 1_554 ?
O3 Cd1 N1 93.31(12) . . ?
O3 Cd1 O4 84.29(11) . . ?
O3 Cd1 N4 86.54(12) . 1_554 ?
O4 Cd1 N4 87.37(11) . 1_554 ?
C6 N1 Cd1 119.9(3) . . ?
C6 N1 C18 118.4(3) . . ?
C18 N1 Cd1 121.7(3) . . ?
C9 C2 N3 124.2(3) . . ?
C9 C2 C10 119.8(3) . . ?
C10 C2 N3 116.0(3) . . ?
N3 N2 C1 112.8(3) . . ?
Cd1 O2 H2A 128(4) . . ?
Cd1 O2 H2B 125(4) . . ?
H2A O2 H2B 104(5) . . ?
C1 C3 H3 120.8 . . ?
C1 C3 C6 118.4(4) . . ?
C6 C3 H3 120.8 . . ?
Cd1 O3 H3A 111.3 . . ?
Cd1 O3 H3B 111.1 . . ?
H3A O3 H3B 102.6 . . ?
N2 N3 C2 112.8(3) . . ?
Cd1 O4 H4A 110.7 . . ?
Cd1 O4 H4B 111.6 . . ?
H4A O4 H4B 102.8 . . ?
N4 C4 H4 118.4 . . ?
N4 C4 C10 123.2(4) . . ?
C10 C4 H4 118.4 . . ?
C4 N4 Cd1 123.9(3) . 1_556 ?
C4 N4 C7 118.2(3) . . ?
C7 N4 Cd1 117.8(3) . 1_556 ?
N1 C6 C3 122.7(4) . . ?
N1 C6 H6 118.6 . . ?
C3 C6 H6 118.6 . . ?
N4 C7 H7 118.6 . . ?
N4 C7 C9 122.8(4) . . ?
C9 C7 H7 118.6 . . ?
C2 C9 C7 118.0(4) . . ?
C2 C9 H9 121.0 . . ?
C7 C9 H9 121.0 . . ?
C2 C10 C4 117.8(4) . . ?
C2 C10 H10 121.1 . . ?
C4 C10 H10 121.1 . . ?
C1 C15 H15 121.3 . . ?
C1 C15 C18 117.5(4) . . ?
C18 C15 H15 121.3 . . ?
N1 C18 C15 122.6(4) . . ?
N1 C18 H18 118.7 . . ?
C15 C18 H18 118.7 . . ?
O5 P1 O7 103.00(13) . . ?
O6 P1 O5 113.54(15) . . ?
O6 P1 O7 106.77(14) . . ?
O6 P1 O8 112.43(17) . . ?
O8 P1 O5 112.40(16) . . ?
O8 P1 O7 107.95(16) . . ?
C11 N5 C12 116.0(3) . . ?
C19 N5 C11 120.7(3) . . ?
C19 N5 C12 123.3(3) . . ?
C8 C5 H5 108.1 . . ?
O9 C5 H5 108.1 . . ?
O9 C5 C8 104.9(3) . . ?
O9 C5 C14 110.8(4) . . ?
C14 C5 H5 108.1 . . ?
C14 C5 C8 116.6(3) . . ?
C13 N6 C11 120.3(3) . . ?
H7A N7 H7B 120.0 . . ?
C13 N7 H7A 120.0 . . ?
C13 N7 H7B 120.0 . . ?
C14 O7 P1 118.6(2) . . ?
C5 C8 H8 109.1 . . ?
C5 C8 C17 102.1(3) . . ?
O10 C8 C5 108.6(3) . . ?
O10 C8 H8 109.1 . . ?
O10 C8 C17 118.3(3) . . ?
C17 C8 H8 109.1 . . ?
C12 O9 C5 109.8(3) . . ?
C8 O10 H10A 109.5 . . ?
N6 C11 N5 118.9(3) . . ?
O12 C11 N5 117.9(4) . . ?
O12 C11 N6 123.2(4) . . ?
C17 O11 H11 109.5 . . ?
N5 C12 H12 109.5 . . ?
N5 C12 C17 112.4(3) . . ?
O9 C12 N5 108.0(3) . . ?
O9 C12 H12 109.5 . . ?
O9 C12 C17 108.0(3) . . ?
C17 C12 H12 109.5 . . ?
N6 C13 C16 120.4(4) . . ?
N7 C13 N6 118.8(4) . . ?
N7 C13 C16 120.8(4) . . ?
C5 C14 H14A 109.6 . . ?
C5 C14 H14B 109.6 . . ?
O7 C14 C5 110.1(3) . . ?
O7 C14 H14A 109.6 . . ?
O7 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C13 C16 H16 120.6 . . ?
C19 C16 C13 118.8(3) . . ?
C19 C16 H16 120.6 . . ?
C8 C17 H17 112.1 . . ?
O11 C17 C8 111.6(3) . . ?
O11 C17 C12 107.5(3) . . ?
O11 C17 H17 112.1 . . ?
C12 C17 C8 100.8(3) . . ?
C12 C17 H17 112.1 . . ?
N5 C19 H19 119.7 . . ?
C16 C19 N5 120.6(4) . . ?
C16 C19 H19 119.7 . . ?
H15A O15 H15B 95(6) . . ?
H13A O13 H13B 130(5) . . ?
H14C O14 H14D 128(8) . . ?

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
_geom_hbond_publ_flag
O1 H1A O5 0.85 1.82 2.662(3) 168.1 . yes
O1 H1B O6 0.86 2.04 2.689(4) 132.2 2_756 yes
O2 H2A O15 0.74(4) 1.90(4) 2.622(5) 166(6) 2_646 yes
O2 H2B O6 0.76(4) 1.98(4) 2.700(4) 157(6) . yes
O3 H3A O8 0.89 1.72 2.580(4) 162.0 2_756 yes
O3 H3B O14 0.89 1.88 2.732(5) 161.9 2_656 yes
O4 H4B O8 0.88 1.80 2.644(4) 158.6 1_455 yes
N7 H7B O5 0.86 1.97 2.818(4) 168.3 2_756 yes
O10 H10A O12 0.82 1.79 2.587(4) 164.7 2_747 yes
O11 H11 N6 0.82 2.05 2.863(4) 168.8 2_747 yes
O15 H15A O5 0.93(8) 1.98(8) 2.821(5) 149(6) 1_455 yes
O13 H13A O10 0.95(5) 1.99(4) 2.801(5) 142(5) . yes
O13 H13B O6 0.96(6) 1.89(6) 2.842(4) 170(5) . yes
O14 H14C O13 0.66(4) 2.12(3) 2.743(5) 158(8) . yes

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
C1 N2 N3 C2 179.5(3) . . . . ?
C1 C3 C6 N1 -0.1(6) . . . . ?
C1 C15 C18 N1 -1.1(7) . . . . ?
Cd1 N1 C6 C3 180.0(3) . . . . ?
Cd1 N1 C18 C15 -179.3(4) . . . . ?
Cd1 N4 C7 C9 176.9(4) 1_556 . . . ?
N2 C1 C3 C6 178.1(4) . . . . ?
N2 C1 C15 C18 -177.5(4) . . . . ?
C3 C1 N2 N3 -29.1(5) . . . . ?
C3 C1 C15 C18 2.9(6) . . . . ?
N3 C2 C9 C7 179.8(4) . . . . ?
N3 C2 C10 C4 179.0(3) . . . . ?
C4 N4 C7 C9 -1.4(7) . . . . ?
N4 C4 C10 C2 1.2(6) . . . . ?
N4 C7 C9 C2 1.3(8) . . . . ?
C6 N1 C18 C15 -1.3(6) . . . . ?
C9 C2 N3 N2 3.3(5) . . . . ?
C9 C2 C10 C4 -1.2(6) . . . . ?
C10 C2 N3 N2 -176.9(3) . . . . ?
C10 C2 C9 C7 0.1(7) . . . . ?
C10 C4 N4 Cd1 -178.0(3) . . . 1_556 ?
C10 C4 N4 C7 0.1(6) . . . . ?
C15 C1 N2 N3 151.3(4) . . . . ?
C15 C1 C3 C6 -2.4(6) . . . . ?
C18 N1 C6 C3 2.0(5) . . . . ?
P1 O7 C14 C5 -158.2(3) . . . . ?
N5 C12 C17 C8 94.7(3) . . . . ?
N5 C12 C17 O11 -148.4(3) . . . . ?
C5 C8 C17 O11 -78.1(4) . . . . ?
C5 C8 C17 C12 35.8(4) . . . . ?
C5 O9 C12 N5 -119.5(3) . . . . ?
C5 O9 C12 C17 2.3(4) . . . . ?
O5 P1 O7 C14 -162.8(3) . . . . ?
O6 P1 O7 C14 77.3(3) . . . . ?
N6 C13 C16 C19 -5.4(6) . . . . ?
N7 C13 C16 C19 175.1(4) . . . . ?
O8 P1 O7 C14 -43.8(3) . . . . ?
C8 C5 O9 C12 21.4(4) . . . . ?
C8 C5 C14 O7 57.1(5) . . . . ?
O9 C5 C8 O10 -161.7(3) . . . . ?
O9 C5 C8 C17 -35.9(4) . . . . ?
O9 C5 C14 O7 -62.7(4) . . . . ?
O9 C12 C17 C8 -24.3(4) . . . . ?
O9 C12 C17 O11 92.6(3) . . . . ?
O10 C8 C17 O11 41.0(4) . . . . ?
O10 C8 C17 C12 154.9(3) . . . . ?
C11 N5 C12 O9 -157.7(3) . . . . ?
C11 N5 C12 C17 83.3(4) . . . . ?
C11 N5 C19 C16 2.5(6) . . . . ?
C11 N6 C13 N7 -175.0(4) . . . . ?
C11 N6 C13 C16 5.5(6) . . . . ?
C12 N5 C11 N6 176.9(3) . . . . ?
C12 N5 C11 O12 -3.2(5) . . . . ?
C12 N5 C19 C16 -176.8(4) . . . . ?
C13 N6 C11 N5 -1.6(6) . . . . ?
C13 N6 C11 O12 178.5(4) . . . . ?
C13 C16 C19 N5 1.3(6) . . . . ?
C14 C5 C8 O10 75.4(4) . . . . ?
C14 C5 C8 C17 -158.8(3) . . . . ?
C14 C5 O9 C12 148.0(3) . . . . ?
C19 N5 C11 N6 -2.5(6) . . . . ?
C19 N5 C11 O12 177.4(4) . . . . ?
C19 N5 C12 O9 21.6(5) . . . . ?
C19 N5 C12 C17 -97.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2h2r5j
_database_code_depnum_ccdc_archive 'CCDC 2296547'
loop_
_audit_author_name
_audit_author_address
'Yaqoot Khan'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_audit_creation_date             2024-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H28 Cd N5 O11 P, 2(H2 O)'
_chemical_formula_sum            'C21 H32 Cd N5 O13 P'
_chemical_formula_weight         705.88
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.310(5)
_cell_length_b                   11.901(7)
_cell_length_c                   14.109(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.58(2)
_cell_angle_gamma                90
_cell_volume                     1393.9(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6838
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.95
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18764
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.411
_diffrn_reflns_theta_min         1.445
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.830
_reflns_number_gt                7822
_reflns_number_total             8061
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 3466 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8061
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0183
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+0.1362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0443
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H13B-O14
 2 with sigma of 0.02
 H1B_$1-H13A
 2.15 with sigma of 0.02
 H14A-O12_$2
 2.1 with sigma of 0.02
 H14B-H14A
 1.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O14) \\sim Ueq, Uanis(O13) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O14) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Z: Cd1(1.02709)
5.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O9(H9), O11(H11), N5(H5A,H5B)
5.b Ternary CH refined with riding coordinates:
 C5(H5), C7(H7), C11(H11A), C17(H17)
5.c Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 1.65871(2) 0.17053(2) 1.027090 0.01908(4) Uani 1 1 d . . . . .
P1 P 1.25446(7) 0.09819(5) 1.03585(4) 0.01805(11) Uani 1 1 d . . . . .
O1 O 1.8285(2) 0.01653(17) 1.03182(14) 0.0334(4) Uani 1 1 d . . . . .
H1A H 1.925957 0.019663 1.016094 0.050 Uiso 1 1 d R U . . .
H1B H 1.828297 -0.033247 1.075034 0.050 Uiso 1 1 d R U . . .
O2 O 1.8828(2) 0.28682(16) 1.01570(14) 0.0316(4) Uani 1 1 d . . . . .
H2A H 1.881553 0.357417 1.024658 0.047 Uiso 1 1 d R U . . .
H2B H 1.981743 0.268877 1.022418 0.047 Uiso 1 1 d R U . . .
O3 O 1.5104(2) 0.33914(16) 1.03229(15) 0.0373(4) Uani 1 1 d . . . . .
H3A H 1.411872 0.326068 1.016923 0.056 Uiso 1 1 d R U . . .
H3B H 1.541262 0.383468 0.989383 0.056 Uiso 1 1 d R U . . .
O4 O 1.43137(18) 0.06406(14) 1.02617(11) 0.0233(3) Uani 1 1 d . . . . .
O5 O 1.14100(19) 0.01698(15) 0.98219(12) 0.0278(3) Uani 1 1 d . . . . .
O6 O 1.2170(2) 0.21993(16) 1.01142(15) 0.0324(4) Uani 1 1 d . . . . .
O7 O 1.2174(2) 0.09049(16) 1.14759(11) 0.0297(4) Uani 1 1 d . . . . .
O8 O 1.34802(18) 0.15523(17) 1.32582(11) 0.0263(4) Uani 1 1 d . . . . .
O9 O 1.0584(3) -0.06120(19) 1.37009(18) 0.0544(7) Uani 1 1 d . . . . .
H9 H 1.021829 -0.062280 1.423130 0.082 Uiso 1 1 d R U . . .
O11 O 1.2154(3) 0.0765(2) 1.51479(13) 0.0441(5) Uani 1 1 d . . . . .
H11 H 1.147524 0.057978 1.552199 0.066 Uiso 1 1 d R U . . .
O12 O 1.1231(3) 0.38113(18) 1.49035(13) 0.0409(5) Uani 1 1 d . . . . .
N1 N 1.6854(2) 0.1827(3) 0.19441(12) 0.0264(4) Uani 1 1 d . . . . .
N2 N 1.6510(2) 0.1538(2) 0.86015(12) 0.0267(5) Uani 1 1 d . . . . .
N3 N 1.1747(3) 0.31079(18) 1.34498(15) 0.0244(4) Uani 1 1 d . . . . .
N4 N 1.0103(3) 0.47379(18) 1.36184(14) 0.0279(4) Uani 1 1 d . . . . .
N5 N 0.8986(3) 0.5589(2) 1.22684(17) 0.0390(5) Uani 1 1 d . . . . .
H5A H 0.865138 0.621706 1.262079 0.047 Uiso 1 1 d R U . . .
H5B H 0.880138 0.570706 1.177079 0.047 Uiso 1 1 d R U . . .
C1 C 1.6471(3) 0.1400(2) 0.66064(15) 0.0267(5) Uani 1 1 d . . . . .
C1A C 0.9973(3) 0.4812(2) 1.26626(17) 0.0270(5) Uani 1 1 d . . . . .
C2 C 1.6848(4) 0.2822(2) 0.2382(2) 0.0312(6) Uani 1 1 d . . . . .
H2 H 1.676730 0.346836 0.201283 0.037 Uiso 1 1 calc R U . . .
C3 C 1.7591(3) 0.2098(2) 0.80950(16) 0.0294(5) Uani 1 1 d . . . . .
H3 H 1.836448 0.253240 0.842036 0.035 Uiso 1 1 calc R U . . .
C4 C 1.1034(3) 0.3910(2) 1.40248(17) 0.0258(5) Uani 1 1 d . . . . .
C5 C 1.1141(3) 0.0483(2) 1.34971(19) 0.0278(5) Uani 1 1 d . . . . .
H5 H 1.040660 0.082648 1.301723 0.033 Uiso 1 1 calc R U . . .
C6 C 1.7605(3) 0.2058(2) 0.71113(16) 0.0315(5) Uani 1 1 d . . . . .
H6 H 1.836461 0.246705 0.679145 0.038 Uiso 1 1 calc R U . . .
C7 C 1.2595(3) 0.2138(2) 1.39354(16) 0.0247(4) Uani 1 1 d . . . . .
H7 H 1.332601 0.241513 1.444772 0.030 Uiso 1 1 calc R U . . .
C8 C 1.0837(3) 0.4080(2) 1.20686(17) 0.0306(5) Uani 1 1 d . . . . .
H8 H 1.081726 0.418603 1.141517 0.037 Uiso 1 1 calc R U . . .
C9 C 1.7016(3) 0.19820(19) 0.39370(15) 0.0236(5) Uani 1 1 d . . . . .
C10 C 1.7048(3) 0.2088(2) 0.49872(16) 0.0285(5) Uani 1 1 d . . . . .
H10 H 1.751871 0.272543 0.526079 0.034 Uiso 1 1 calc R U . . .
C11 C 1.2836(3) 0.0432(2) 1.31116(16) 0.0260(5) Uani 1 1 d . . . . .
H11A H 1.348431 -0.009282 1.350441 0.031 Uiso 1 1 calc R U . . .
C12 C 1.7052(3) 0.0945(2) 0.34830(18) 0.0274(5) Uani 1 1 d . . . . .
H12 H 1.712158 0.028563 0.383565 0.033 Uiso 1 1 calc R U . . .
C13 C 1.6982(3) 0.0904(3) 0.24932(19) 0.0283(6) Uani 1 1 d . . . . .
H13 H 1.702603 0.020623 0.219936 0.034 Uiso 1 1 calc R U . . .
C14 C 1.6438(3) 0.1318(2) 0.55612(17) 0.0311(5) Uani 1 1 d . . . . .
H14 H 1.595992 0.068617 0.528237 0.037 Uiso 1 1 calc R U . . .
C15 C 1.1685(3) 0.3228(2) 1.24797(16) 0.0290(5) Uani 1 1 d . . . . .
H15 H 1.222694 0.272231 1.210613 0.035 Uiso 1 1 calc R U . . .
C16 C 1.5438(4) 0.0891(3) 0.81205(18) 0.0397(7) Uani 1 1 d . . . . .
H16 H 1.469223 0.049086 0.845826 0.048 Uiso 1 1 calc R U . . .
C17 C 1.1377(3) 0.1297(2) 1.43379(15) 0.0267(5) Uani 1 1 d . . . . .
H17 H 1.036812 0.166359 1.449554 0.032 Uiso 1 1 calc R U . . .
C18 C 1.2936(3) 0.0084(2) 1.20826(17) 0.0295(5) Uani 1 1 d . . . . .
H18A H 1.405645 0.000558 1.192844 0.035 Uiso 1 1 calc R U . . .
H18B H 1.241275 -0.063780 1.198380 0.035 Uiso 1 1 calc R U . . .
C19 C 1.6957(3) 0.2940(2) 0.33689(18) 0.0305(6) Uani 1 1 d . . . . .
H19 H 1.699105 0.365027 0.364333 0.037 Uiso 1 1 calc R U . . .
C20 C 1.5391(4) 0.0792(3) 0.71349(18) 0.0413(7) Uani 1 1 d . . . . .
H20 H 1.463917 0.032152 0.683011 0.050 Uiso 1 1 calc R U . . .
O13 O 1.1917(7) 0.3373(2) 0.8500(2) 0.1096(16) Uani 1 1 d . U . . .
H13A H 1.178(8) 0.290(2) 0.899(5) 0.164 Uiso 1 1 d D U . . .
H13B H 1.244(9) 0.318(6) 0.800(2) 0.164 Uiso 1 1 d D U . . .
O14 O 1.2344(6) 0.2643(3) 0.6634(2) 0.0891(11) Uani 1 1 d D U . . .
H14A H 1.226(7) 0.307(5) 0.617(3) 0.134 Uiso 1 1 d D U . . .
H14B H 1.269(9) 0.217(4) 0.644(5) 0.134 Uiso 1 1 d D 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 2.312(2) . ?
Cd1 O2 2.331(2) . ?
Cd1 O3 2.358(2) . ?
Cd1 O4 2.2743(19) . ?
Cd1 N1 2.366(2) 1_556 ?
Cd1 N2 2.362(2) . ?
P1 O4 1.5372(18) . ?
P1 O5 1.5270(18) . ?
P1 O6 1.518(2) . ?
P1 O7 1.6226(19) . ?
O1 H1A 0.8504 . ?
O1 H1B 0.8501 . ?
O2 H2A 0.8498 . ?
O2 H2B 0.8507 . ?
O3 H3A 0.8518 . ?
O3 H3B 0.8512 . ?
O7 C18 1.428(3) . ?
O8 C7 1.415(3) . ?
O8 C11 1.449(3) . ?
O9 H9 0.8203 . ?
O9 C5 1.417(3) . ?
O11 H11 0.8200 . ?
O11 C17 1.434(3) . ?
O12 C4 1.249(3) . ?
N1 C2 1.336(4) . ?
N1 C13 1.346(4) . ?
N2 C3 1.349(3) . ?
N2 C16 1.339(3) . ?
N3 C4 1.402(3) . ?
N3 C7 1.502(3) . ?
N3 C15 1.375(3) . ?
N4 C1A 1.351(3) . ?
N4 C4 1.363(3) . ?
N5 H5A 0.9465 . ?
N5 H5B 0.7256 . ?
N5 C1A 1.339(3) . ?
C1 C6 1.396(3) . ?
C1 C14 1.477(3) . ?
C1 C20 1.395(4) . ?
C1A C8 1.425(3) . ?
C2 H2 0.9300 . ?
C2 C19 1.398(4) . ?
C3 H3 0.9300 . ?
C3 C6 1.389(3) . ?
C5 H5 0.9800 . ?
C5 C11 1.534(3) . ?
C5 C17 1.537(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C17 1.550(3) . ?
C8 H8 0.9300 . ?
C8 C15 1.350(4) . ?
C9 C10 1.486(3) . ?
C9 C12 1.391(4) . ?
C9 C19 1.393(4) . ?
C10 H10 0.9300 . ?
C10 C14 1.337(4) . ?
C11 H11A 0.9800 . ?
C11 C18 1.516(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C20 1.394(4) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
O13 H13A 0.90(6) . ?
O13 H13B 0.88(4) . ?
O14 H14A 0.83(3) . ?
O14 H14B 0.70(5) . ?

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 O2 89.10(9) . . ?
O1 Cd1 O3 173.17(7) . . ?
O1 Cd1 N1 89.44(8) . 1_556 ?
O1 Cd1 N2 87.18(8) . . ?
O2 Cd1 O3 85.25(8) . . ?
O2 Cd1 N1 89.61(8) . 1_556 ?
O2 Cd1 N2 88.12(7) . . ?
O3 Cd1 N1 86.69(9) . 1_556 ?
O3 Cd1 N2 96.45(8) . . ?
O4 Cd1 O1 93.68(8) . . ?
O4 Cd1 O2 174.97(7) . . ?
O4 Cd1 O3 92.24(8) . . ?
O4 Cd1 N1 94.61(7) . 1_556 ?
O4 Cd1 N2 87.83(7) . . ?
N2 Cd1 N1 175.96(7) . 1_556 ?
O4 P1 O7 107.19(9) . . ?
O5 P1 O4 111.12(10) . . ?
O5 P1 O7 107.81(10) . . ?
O6 P1 O4 114.77(11) . . ?
O6 P1 O5 112.08(11) . . ?
O6 P1 O7 103.21(11) . . ?
Cd1 O1 H1A 123.0 . . ?
Cd1 O1 H1B 123.5 . . ?
H1A O1 H1B 104.5 . . ?
Cd1 O2 H2A 124.2 . . ?
Cd1 O2 H2B 127.9 . . ?
H2A O2 H2B 104.5 . . ?
Cd1 O3 H3A 109.5 . . ?
Cd1 O3 H3B 109.3 . . ?
H3A O3 H3B 104.4 . . ?
P1 O4 Cd1 130.53(10) . . ?
C18 O7 P1 121.50(15) . . ?
C7 O8 C11 110.48(17) . . ?
C5 O9 H9 109.7 . . ?
C17 O11 H11 109.5 . . ?
C2 N1 Cd1 120.95(19) . 1_554 ?
C2 N1 C13 117.3(2) . . ?
C13 N1 Cd1 121.7(2) . 1_554 ?
C3 N2 Cd1 119.86(16) . . ?
C16 N2 Cd1 122.80(16) . . ?
C16 N2 C3 117.3(2) . . ?
C4 N3 C7 117.5(2) . . ?
C15 N3 C4 120.5(2) . . ?
C15 N3 C7 122.0(2) . . ?
C1A N4 C4 119.1(2) . . ?
H5A N5 H5B 107.5 . . ?
C1A N5 H5A 121.0 . . ?
C1A N5 H5B 129.4 . . ?
C6 C1 C14 121.9(2) . . ?
C20 C1 C6 117.0(2) . . ?
C20 C1 C14 121.1(2) . . ?
N4 C1A C8 121.8(2) . . ?
N5 C1A N4 118.7(2) . . ?
N5 C1A C8 119.5(2) . . ?
N1 C2 H2 118.4 . . ?
N1 C2 C19 123.3(3) . . ?
C19 C2 H2 118.4 . . ?
N2 C3 H3 118.4 . . ?
N2 C3 C6 123.2(2) . . ?
C6 C3 H3 118.4 . . ?
O12 C4 N3 118.0(2) . . ?
O12 C4 N4 122.2(2) . . ?
N4 C4 N3 119.7(2) . . ?
O9 C5 H5 108.9 . . ?
O9 C5 C11 110.4(2) . . ?
O9 C5 C17 117.0(2) . . ?
C11 C5 H5 108.9 . . ?
C11 C5 C17 102.2(2) . . ?
C17 C5 H5 108.9 . . ?
C1 C6 H6 120.2 . . ?
C3 C6 C1 119.5(2) . . ?
C3 C6 H6 120.2 . . ?
O8 C7 N3 108.55(18) . . ?
O8 C7 H7 109.9 . . ?
O8 C7 C17 107.3(2) . . ?
N3 C7 H7 109.9 . . ?
N3 C7 C17 111.27(19) . . ?
C17 C7 H7 109.9 . . ?
C1A C8 H8 120.9 . . ?
C15 C8 C1A 118.3(2) . . ?
C15 C8 H8 120.9 . . ?
C12 C9 C10 122.3(2) . . ?
C12 C9 C19 117.5(2) . . ?
C19 C9 C10 120.2(2) . . ?
C9 C10 H10 118.1 . . ?
C14 C10 C9 123.8(2) . . ?
C14 C10 H10 118.1 . . ?
O8 C11 C5 104.60(19) . . ?
O8 C11 H11A 108.4 . . ?
O8 C11 C18 110.63(19) . . ?
C5 C11 H11A 108.4 . . ?
C18 C11 C5 116.2(2) . . ?
C18 C11 H11A 108.4 . . ?
C9 C12 H12 120.3 . . ?
C9 C12 C13 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
N1 C13 C12 123.1(3) . . ?
N1 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C1 C14 H14 117.6 . . ?
C10 C14 C1 124.7(2) . . ?
C10 C14 H14 117.6 . . ?
N3 C15 H15 120.0 . . ?
C8 C15 N3 120.1(2) . . ?
C8 C15 H15 120.0 . . ?
N2 C16 H16 118.6 . . ?
N2 C16 C20 122.8(2) . . ?
C20 C16 H16 118.6 . . ?
O11 C17 C5 112.0(2) . . ?
O11 C17 C7 107.4(2) . . ?
O11 C17 H17 112.0 . . ?
C5 C17 C7 100.78(18) . . ?
C5 C17 H17 112.0 . . ?
C7 C17 H17 112.0 . . ?
O7 C18 C11 110.20(19) . . ?
O7 C18 H18A 109.6 . . ?
O7 C18 H18B 109.6 . . ?
C11 C18 H18A 109.6 . . ?
C11 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C2 C19 H19 120.3 . . ?
C9 C19 C2 119.3(2) . . ?
C9 C19 H19 120.3 . . ?
C1 C20 H20 120.0 . . ?
C16 C20 C1 120.0(2) . . ?
C16 C20 H20 120.0 . . ?
H13A O13 H13B 122(5) . . ?
H14A O14 H14B 102(5) . . ?

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
_geom_hbond_publ_flag
O1 H1A O5 0.85 1.87 2.720(3) 176.5 1_655 yes
O1 H1B O13 0.85 1.88 2.717(4) 167.8 2_847 yes
O2 H2A O5 0.85 1.91 2.747(3) 167.7 2_857 yes
O2 H2B O6 0.85 2.05 2.893(3) 169.1 1_655 yes
O3 H3A O6 0.85 2.05 2.825(3) 150.4 . yes
O3 H3B O4 0.85 2.17 2.849(3) 136.1 2_857 yes
O9 H9 O12 0.82 1.88 2.625(3) 150.8 2_748 yes
O11 H11 N4 0.82 2.08 2.887(3) 166.8 2_748 yes
O13 H13A O6 0.90(6) 1.81(7) 2.672(4) 159(6) . yes
O13 H13B O14 0.88(4) 2.02(3) 2.810(4) 148(6) . yes

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
Cd1 N1 C2 C19 178.2(2) 1_554 . . . ?
Cd1 N1 C13 C12 -176.37(19) 1_554 . . . ?
Cd1 N2 C3 C6 -178.8(2) . . . . ?
Cd1 N2 C16 C20 179.9(3) . . . . ?
P1 O7 C18 C11 160.87(16) . . . . ?
O4 P1 O7 C18 -33.1(2) . . . . ?
O5 P1 O4 Cd1 150.23(12) . . . . ?
O5 P1 O7 C18 86.6(2) . . . . ?
O6 P1 O4 Cd1 21.76(16) . . . . ?
O6 P1 O7 C18 -154.67(19) . . . . ?
O7 P1 O4 Cd1 -92.20(13) . . . . ?
O8 C7 C17 O11 90.2(2) . . . . ?
O8 C7 C17 C5 -27.2(2) . . . . ?
O8 C11 C18 O7 -54.1(3) . . . . ?
O9 C5 C11 O8 -160.0(2) . . . . ?
O9 C5 C11 C18 77.8(3) . . . . ?
O9 C5 C17 O11 43.6(3) . . . . ?
O9 C5 C17 C7 157.5(2) . . . . ?
N1 C2 C19 C9 -2.5(5) . . . . ?
N2 C3 C6 C1 -0.9(4) . . . . ?
N2 C16 C20 C1 -1.3(5) . . . . ?
N3 C7 C17 O11 -151.21(19) . . . . ?
N3 C7 C17 C5 91.4(2) . . . . ?
N4 C1A C8 C15 6.2(4) . . . . ?
N5 C1A C8 C15 -172.9(2) . . . . ?
C1A N4 C4 O12 178.4(2) . . . . ?
C1A N4 C4 N3 -4.4(4) . . . . ?
C1A C8 C15 N3 -2.3(4) . . . . ?
C2 N1 C13 C12 2.2(3) . . . . ?
C3 N2 C16 C20 -0.8(5) . . . . ?
C4 N3 C7 O8 -169.0(2) . . . . ?
C4 N3 C7 C17 73.2(3) . . . . ?
C4 N3 C15 C8 -4.7(4) . . . . ?
C4 N4 C1A N5 176.4(2) . . . . ?
C4 N4 C1A C8 -2.7(4) . . . . ?
C5 C11 C18 O7 64.9(3) . . . . ?
C6 C1 C14 C10 -23.3(4) . . . . ?
C6 C1 C20 C16 2.3(4) . . . . ?
C7 O8 C11 C5 18.3(2) . . . . ?
C7 O8 C11 C18 144.2(2) . . . . ?
C7 N3 C4 O12 4.4(3) . . . . ?
C7 N3 C4 N4 -172.9(2) . . . . ?
C7 N3 C15 C8 176.5(2) . . . . ?
C9 C10 C14 C1 179.4(2) . . . . ?
C9 C12 C13 N1 -1.1(4) . . . . ?
C10 C9 C12 C13 178.6(2) . . . . ?
C10 C9 C19 C2 -176.9(2) . . . . ?
C11 O8 C7 N3 -114.5(2) . . . . ?
C11 O8 C7 C17 5.8(2) . . . . ?
C11 C5 C17 O11 -77.1(2) . . . . ?
C11 C5 C17 C7 36.8(2) . . . . ?
C12 C9 C10 C14 -30.0(4) . . . . ?
C12 C9 C19 C2 3.5(4) . . . . ?
C13 N1 C2 C19 -0.4(4) . . . . ?
C14 C1 C6 C3 -179.4(2) . . . . ?
C14 C1 C20 C16 -179.5(3) . . . . ?
C15 N3 C4 O12 -174.5(3) . . . . ?
C15 N3 C4 N4 8.2(4) . . . . ?
C15 N3 C7 O8 9.9(3) . . . . ?
C15 N3 C7 C17 -108.0(3) . . . . ?
C16 N2 C3 C6 1.9(4) . . . . ?
C17 C5 C11 O8 -34.8(2) . . . . ?
C17 C5 C11 C18 -157.0(2) . . . . ?
C19 C9 C10 C14 150.4(3) . . . . ?
C19 C9 C12 C13 -1.8(3) . . . . ?
C20 C1 C6 C3 -1.3(4) . . . . ?
C20 C1 C14 C10 158.6(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.463 0.385 0.541 10.2 0.5 ?
2 0.537 0.885 0.459 10.2 0.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_audit_block_doi                 10.5517/ccdc.csd.cc2g2962
_database_code_depnum_ccdc_archive 'CCDC 2266323'
loop_
_audit_author_name
_audit_author_address
'Yaqoot Khan'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_audit_creation_date             2024-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H38 Cd N10 O16 P2, 2(H2 O), H O, O'
_chemical_formula_sum            'C28 H43 Cd N10 O20 P2'
_chemical_formula_weight         1014.06
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.5898(15)
_cell_length_b                   14.6787(17)
_cell_length_c                   21.008(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4190.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.241
_cell_measurement_theta_min      2.260
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58229
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.695
_diffrn_reflns_theta_min         1.785
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.888
_reflns_number_gt                10824
_reflns_number_total             13047
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.595
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 4063 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         13047
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+1.4315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H17B-O18
 2.04 with sigma of 0.02
 H3A-H20B
 2.12 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O18) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4. Others
 Fixed Z: Cd1(0.26464)
5.a Rotating group:
 O3(H3A,H3B), O4(H4A,H4B)
5.b Ternary CH refined with riding coordinates:
 C6(H6), C16(H16), C17(H17), C23(H23), C24(H24), C25(H25)
5.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C15(H15A,H15B), C26(H26A,H26B), C27(H27A,H27B)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), N6(H6A), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
  C19(H19), C20(H20), C21(H21), C22(H22)
5.e X=CH2 refined with riding coordinates:
 N7(H7A,H7B), N10(H10A,H10B)
5.f Idealised tetrahedral OH refined as rotating group:
 O5(H5), O9(H9A), O15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.8614(2) 0.4679(3) 0.26325(19) 0.0290(7) Uani 1 1 d . . . . .
O1 O 1.0509(2) 0.5858(2) 0.32913(14) 0.0290(7) Uani 1 1 d . . . . .
P1 P 1.07022(8) 0.60054(8) 0.39841(5) 0.0234(2) Uani 1 1 d . . . . .
Cd1 Cd 1.03159(2) 0.46516(2) 0.264640 0.02235(7) Uani 1 1 d . . . . .
C1 C 0.7760(3) 0.2103(4) 0.3132(2) 0.0348(11) Uani 1 1 d . . . . .
H1 H 0.837118 0.208595 0.333050 0.042 Uiso 1 1 calc R U . . .
C1A C 0.6083(4) 0.6955(5) 0.3548(3) 0.0438(14) Uani 1 1 d . . . . .
C2 C 0.8091(3) 0.4910(4) 0.2124(3) 0.0385(12) Uani 1 1 d . . . . .
H2 H 0.842296 0.509038 0.175804 0.046 Uiso 1 1 calc R U . . .
P2 P 1.05658(8) 0.27985(7) 0.36668(5) 0.0211(2) Uani 1 1 d . . . . .
O2 O 1.0364(3) 0.38106(19) 0.35876(14) 0.0278(6) Uani 1 1 d . . . . .
N2 N 0.2008(3) 0.4529(3) 0.25083(18) 0.0294(9) Uani 1 1 d . . . . .
O3 O 1.0197(3) 0.3328(2) 0.20485(17) 0.0356(8) Uani 1 1 d . . . . .
H3A H 0.993776 0.339799 0.160539 0.053 Uiso 1 1 d DR U . . .
H3B H 1.083644 0.303568 0.193920 0.053 Uiso 1 1 d R U . . .
C3 C 0.6763(3) 0.2016(3) 0.2218(2) 0.0294(10) Uani 1 1 d . . . . .
N3 N 0.5533(3) 0.4601(4) 0.2733(2) 0.0498(12) Uani 1 1 d . . . . .
C4 C 0.6782(3) 0.7155(3) 0.2495(2) 0.0283(10) Uani 1 1 d . . . . .
O4 O 1.0336(3) 0.5550(2) 0.17497(15) 0.0366(7) Uani 1 1 d . . . . .
H4A H 0.989886 0.606521 0.176057 0.055 Uiso 1 1 d R U . . .
H4B H 1.009269 0.525480 0.137247 0.055 Uiso 1 1 d R U . . .
N4 N 0.5062(3) 0.4636(4) 0.2255(2) 0.0514(12) Uani 1 1 d . . . . .
C5 C 0.9611(4) 0.6744(4) 0.4885(2) 0.0371(11) Uani 1 1 d . . . . .
H5A H 0.981250 0.737792 0.489185 0.044 Uiso 1 1 calc R U . . .
H5B H 1.003951 0.640490 0.516864 0.044 Uiso 1 1 calc R U . . .
O5 O 1.0881(3) 0.5089(2) 0.43449(17) 0.0419(9) Uani 1 1 d . . . . .
H5 H 1.075874 0.466082 0.410720 0.063 Uiso 1 1 calc R U . . .
N5 N 0.7028(3) 0.6886(4) 0.3778(2) 0.0459(12) Uani 1 1 d . . . . .
C6 C 0.8173(4) 0.1659(3) 0.4907(2) 0.0340(11) Uani 1 1 d . . . . .
H6 H 0.869278 0.131061 0.469336 0.041 Uiso 1 1 calc R U . . .
N6 N 0.6012(3) 0.7091(3) 0.2896(2) 0.0351(10) Uani 1 1 d . . . . .
H6A H 0.543190 0.713879 0.273565 0.042 Uiso 1 1 calc R U . . .
O6 O 1.1520(3) 0.6632(2) 0.41610(18) 0.0359(8) Uani 1 1 d . . . . .
C7 C 0.7717(3) 0.1985(4) 0.2501(2) 0.0330(11) Uani 1 1 d . . . . .
H7 H 0.827991 0.188797 0.225909 0.040 Uiso 1 1 calc R U . . .
O7 O 0.9687(3) 0.6393(2) 0.42573(15) 0.0352(7) Uani 1 1 d . . . . .
N7 N 0.6647(3) 0.7281(3) 0.1885(2) 0.0385(10) Uani 1 1 d . . . . .
H7A H 0.606022 0.732468 0.173503 0.046 Uiso 1 1 calc R U . . .
H7B H 0.714516 0.732026 0.163419 0.046 Uiso 1 1 calc R U . . .
O8 O 0.7928(3) 0.7188(3) 0.47055(17) 0.0413(9) Uani 1 1 d . . . . .
N8 N 0.6951(3) 0.2244(3) 0.3491(2) 0.0338(9) Uani 1 1 d . . . . .
C8 C 0.8131(3) 0.4415(4) 0.3155(3) 0.0357(12) Uani 1 1 d . . . . .
H8 H 0.848924 0.423007 0.350964 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7738(3) 0.7075(4) 0.2758(2) 0.0316(11) Uani 1 1 d . . . . .
H9 H 0.829115 0.711299 0.249869 0.038 Uiso 1 1 calc R U . . .
N9 N 0.5959(3) 0.2138(3) 0.2573(2) 0.0354(9) Uani 1 1 d . . . . .
O9 O 0.7658(3) 0.5524(3) 0.56596(18) 0.0461(10) Uani 1 1 d . . . . .
H9A H 0.744327 0.500200 0.565403 0.069 Uiso 1 1 calc R U . . .
N10 N 0.6664(3) 0.1906(3) 0.1597(2) 0.0385(10) Uani 1 1 d . . . . .
H10A H 0.608759 0.191372 0.142772 0.046 Uiso 1 1 calc R U . . .
H10B H 0.717496 0.182701 0.136219 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4021(3) 0.4593(4) 0.2369(3) 0.0373(10) Uani 1 1 d . . . . .
O10 O 0.5358(3) 0.6917(4) 0.38845(18) 0.0680(14) Uani 1 1 d . . . . .
C11 C 0.7068(4) 0.4895(4) 0.2115(3) 0.0407(13) Uani 1 1 d . . . . .
H11 H 0.672161 0.505214 0.174890 0.049 Uiso 1 1 calc R U . . .
O11 O 1.0301(3) 0.2250(2) 0.30915(15) 0.0317(7) Uani 1 1 d . . . . .
O12 O 1.1608(3) 0.2624(2) 0.38957(17) 0.0344(8) Uani 1 1 d . . . . .
C12 C 0.3619(3) 0.4635(5) 0.2969(3) 0.0404(12) Uani 1 1 d . . . . .
H12 H 0.401153 0.467722 0.333013 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6017(4) 0.2248(4) 0.3211(3) 0.0375(12) Uani 1 1 d . . . . .
O13 O 0.9819(3) 0.2421(2) 0.41980(17) 0.0417(9) Uani 1 1 d . . . . .
C14 C 0.7833(4) 0.6945(4) 0.3378(2) 0.0386(12) Uani 1 1 d . . . . .
H14 H 0.846063 0.689060 0.354951 0.046 Uiso 1 1 calc R U . . .
O14 O 0.7849(3) 0.2973(3) 0.42789(17) 0.0367(8) Uani 1 1 d . . . . .
C15 C 0.9459(3) 0.2927(3) 0.4730(2) 0.0311(10) Uani 1 1 d . . . . .
H15A H 0.952023 0.357545 0.464820 0.037 Uiso 1 1 calc R U . . .
H15B H 0.983777 0.278129 0.510731 0.037 Uiso 1 1 calc R U . . .
O15 O 0.8134(3) 0.1394(3) 0.55517(18) 0.0443(9) Uani 1 1 d . . . . .
H15 H 0.756261 0.141111 0.567611 0.067 Uiso 1 1 calc R U . . .
C16 C 0.8391(3) 0.2681(3) 0.4830(2) 0.0281(9) Uani 1 1 d . . . . .
H16 H 0.814279 0.300589 0.520481 0.034 Uiso 1 1 calc R U . . .
O16 O 0.5276(3) 0.2363(4) 0.35514(18) 0.0618(13) Uani 1 1 d . . . . .
C17 C 0.8565(4) 0.6661(4) 0.5103(2) 0.0329(10) Uani 1 1 d . . . . .
H17 H 0.851973 0.689770 0.553805 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6583(3) 0.4641(4) 0.2660(3) 0.0360(10) Uani 1 1 d . . . . .
C19 C 0.2415(3) 0.4475(4) 0.1936(3) 0.0365(12) Uani 1 1 d . . . . .
H19 H 0.200818 0.440456 0.158381 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3427(4) 0.4518(4) 0.1842(3) 0.0423(13) Uani 1 1 d . . . . .
H20 H 0.369399 0.449673 0.143450 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7113(4) 0.4410(4) 0.3184(3) 0.0399(13) Uani 1 1 d . . . . .
H21 H 0.679422 0.424953 0.355980 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2597(3) 0.4609(4) 0.3009(2) 0.0359(11) Uani 1 1 d . . . . .
H22 H 0.230983 0.465125 0.341009 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7031(4) 0.2379(5) 0.4184(3) 0.0475(15) Uani 1 1 d . . . . .
H23 H 0.643023 0.266980 0.434284 0.057 Uiso 1 1 calc R U . . .
C24 C 0.8193(5) 0.5688(4) 0.5101(3) 0.0456(14) Uani 1 1 d . . . . .
H24 H 0.874877 0.526524 0.507318 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7185(4) 0.6593(6) 0.4457(3) 0.061(2) Uani 1 1 d . . . . .
H25 H 0.657376 0.665451 0.470076 0.073 Uiso 1 1 calc R U . . .
C26 C 0.7594(6) 0.5628(5) 0.4520(3) 0.0585(19) Uani 1 1 d . . . . .
H26A H 0.706955 0.518487 0.456701 0.070 Uiso 1 1 calc R U . . .
H26B H 0.799380 0.546585 0.415432 0.070 Uiso 1 1 calc R U . . .
C27 C 0.7227(7) 0.1520(6) 0.4556(3) 0.082(3) Uani 1 1 d . . . . .
H27A H 0.669533 0.140632 0.485374 0.099 Uiso 1 1 calc R U . . .
H27B H 0.728003 0.100284 0.427111 0.099 Uiso 1 1 calc R U . . .
O20 O 0.8957(4) 0.3388(3) 0.1001(3) 0.0591(13) Uani 1 1 d . . . . .
H20A H 0.848(7) 0.376(6) 0.089(4) 0.089 Uiso 1 1 d . U . . .
H20B H 0.887(5) 0.273(5) 0.104(3) 0.089 Uiso 1 1 d D U . . .
O17 O 0.6577(5) 0.4040(4) 0.5526(3) 0.0735(17) Uani 1 1 d . . . . .
H17A H 0.658(9) 0.363(7) 0.567(5) 0.110 Uiso 1 1 d . U . . .
H17B H 0.619(7) 0.419(7) 0.523(3) 0.110 Uiso 1 1 d D U . . .
O19 O 1.0416(5) 0.4629(4) 0.0556(2) 0.0762(14) Uani 1 1 d . . . . .
H19A H 0.998(7) 0.411(7) 0.068(4) 0.114 Uiso 1 1 d . U . . .
O18 O 0.5306(6) 0.4303(5) 0.4467(3) 0.106(2) Uani 1 1 d D 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
N1 Cd1 2.313(3) . ?
N1 C2 1.327(6) . ?
N1 C8 1.337(6) . ?
O1 P1 1.495(3) . ?
O1 Cd1 2.245(3) . ?
P1 O5 1.563(3) . ?
P1 O6 1.490(4) . ?
P1 O7 1.599(4) . ?
Cd1 O2 2.332(3) . ?
Cd1 N2 2.325(4) 1_655 ?
Cd1 O3 2.319(3) . ?
Cd1 O4 2.300(3) . ?
C1 H1 0.9300 . ?
C1 C7 1.338(7) . ?
C1 N8 1.350(6) . ?
C1A N5 1.376(7) . ?
C1A N6 1.388(7) . ?
C1A O10 1.214(6) . ?
C2 H2 0.9300 . ?
C2 C11 1.390(7) . ?
P2 O2 1.520(3) . ?
P2 O11 1.496(3) . ?
P2 O12 1.517(4) . ?
P2 O13 1.607(3) . ?
N2 C19 1.326(6) . ?
N2 C22 1.327(6) . ?
O3 H3A 1.0007 . ?
O3 H3B 0.9959 . ?
C3 C7 1.426(6) . ?
C3 N9 1.335(6) . ?
C3 N10 1.322(6) . ?
N3 N4 1.194(6) . ?
N3 C18 1.435(6) . ?
C4 N6 1.346(6) . ?
C4 N7 1.307(6) . ?
C4 C9 1.417(6) . ?
O4 H4A 0.9626 . ?
O4 H4B 0.9618 . ?
N4 C10 1.436(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 O7 1.420(5) . ?
C5 C17 1.499(7) . ?
O5 H5 0.8200 . ?
N5 C14 1.383(6) . ?
N5 C25 1.504(7) . ?
C6 H6 0.9800 . ?
C6 O15 1.411(6) . ?
C6 C16 1.537(7) . ?
C6 C27 1.496(9) . ?
N6 H6A 0.8600 . ?
C7 H7 0.9300 . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
O8 C17 1.430(6) . ?
O8 C25 1.434(7) . ?
N8 C13 1.400(6) . ?
N8 C23 1.471(7) . ?
C8 H8 0.9300 . ?
C8 C21 1.386(7) . ?
C9 H9 0.9300 . ?
C9 C14 1.322(7) . ?
N9 C13 1.352(7) . ?
O9 H9A 0.8200 . ?
O9 C24 1.402(7) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
C10 C12 1.375(7) . ?
C10 C20 1.374(7) . ?
C11 H11 0.9300 . ?
C11 C18 1.374(7) . ?
C12 H12 0.9300 . ?
C12 C22 1.393(6) . ?
C13 O16 1.246(6) . ?
O13 C15 1.428(6) . ?
C14 H14 0.9300 . ?
O14 C16 1.438(6) . ?
O14 C23 1.427(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.511(6) . ?
O15 H15 0.8200 . ?
C16 H16 0.9800 . ?
C17 H17 0.9800 . ?
C17 C24 1.515(8) . ?
C18 C21 1.358(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9800 . ?
C23 C27 1.508(10) . ?
C24 H24 0.9800 . ?
C24 C26 1.469(9) . ?
C25 H25 0.9800 . ?
C25 C26 1.528(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
O20 H20A 0.88(9) . ?
O20 H20B 0.97(8) . ?
O17 H17A 0.68(10) . ?
O17 H17B 0.84(3) . ?
O19 H19A 1.00(10) . ?

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
C2 N1 Cd1 123.4(3) . . ?
C2 N1 C8 118.2(4) . . ?
C8 N1 Cd1 118.4(3) . . ?
P1 O1 Cd1 136.24(19) . . ?
O1 P1 O5 112.03(19) . . ?
O1 P1 O7 104.43(18) . . ?
O5 P1 O7 105.4(2) . . ?
O6 P1 O1 117.6(2) . . ?
O6 P1 O5 107.1(2) . . ?
O6 P1 O7 109.5(2) . . ?
N1 Cd1 O2 92.75(13) . . ?
N1 Cd1 N2 171.39(14) . 1_655 ?
N1 Cd1 O3 86.47(14) . . ?
O1 Cd1 N1 96.34(13) . . ?
O1 Cd1 O2 84.42(11) . . ?
O1 Cd1 N2 91.19(13) . 1_655 ?
O1 Cd1 O3 174.74(12) . . ?
O1 Cd1 O4 92.33(12) . . ?
N2 Cd1 O2 92.13(13) 1_655 . ?
O3 Cd1 O2 91.02(11) . . ?
O3 Cd1 N2 86.35(14) . 1_655 ?
O4 Cd1 N1 89.53(14) . . ?
O4 Cd1 O2 176.22(12) . . ?
O4 Cd1 N2 85.99(14) . 1_655 ?
O4 Cd1 O3 92.14(12) . . ?
C7 C1 H1 118.7 . . ?
C7 C1 N8 122.6(4) . . ?
N8 C1 H1 118.7 . . ?
N5 C1A N6 115.0(5) . . ?
O10 C1A N5 123.3(5) . . ?
O10 C1A N6 121.7(5) . . ?
N1 C2 H2 118.6 . . ?
N1 C2 C11 122.9(5) . . ?
C11 C2 H2 118.6 . . ?
O2 P2 O13 107.38(18) . . ?
O11 P2 O2 113.21(18) . . ?
O11 P2 O12 112.9(2) . . ?
O11 P2 O13 102.9(2) . . ?
O12 P2 O2 111.6(2) . . ?
O12 P2 O13 108.1(2) . . ?
P2 O2 Cd1 127.98(17) . . ?
C19 N2 Cd1 122.1(3) . 1_455 ?
C19 N2 C22 118.2(4) . . ?
C22 N2 Cd1 119.4(3) . 1_455 ?
Cd1 O3 H3A 116.3 . . ?
Cd1 O3 H3B 115.2 . . ?
H3A O3 H3B 97.9 . . ?
N9 C3 C7 121.0(4) . . ?
N10 C3 C7 120.0(4) . . ?
N10 C3 N9 118.9(4) . . ?
N4 N3 C18 116.2(5) . . ?
N6 C4 C9 117.6(4) . . ?
N7 C4 N6 120.9(4) . . ?
N7 C4 C9 121.5(4) . . ?
Cd1 O4 H4A 115.1 . . ?
Cd1 O4 H4B 114.4 . . ?
H4A O4 H4B 99.2 . . ?
N3 N4 C10 112.7(5) . . ?
H5A C5 H5B 108.3 . . ?
O7 C5 H5A 109.9 . . ?
O7 C5 H5B 109.9 . . ?
O7 C5 C17 108.8(4) . . ?
C17 C5 H5A 109.9 . . ?
C17 C5 H5B 109.9 . . ?
P1 O5 H5 109.5 . . ?
C1A N5 C14 121.3(5) . . ?
C1A N5 C25 119.1(4) . . ?
C14 N5 C25 118.8(4) . . ?
O15 C6 H6 108.8 . . ?
O15 C6 C16 112.1(4) . . ?
O15 C6 C27 113.8(5) . . ?
C16 C6 H6 108.8 . . ?
C27 C6 H6 108.8 . . ?
C27 C6 C16 104.3(5) . . ?
C1A N6 H6A 117.5 . . ?
C4 N6 C1A 125.0(4) . . ?
C4 N6 H6A 117.5 . . ?
C1 C7 C3 116.7(4) . . ?
C1 C7 H7 121.7 . . ?
C3 C7 H7 121.7 . . ?
C5 O7 P1 121.7(3) . . ?
C4 N7 H7A 120.0 . . ?
C4 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C17 O8 C25 108.0(5) . . ?
C1 N8 C13 120.2(4) . . ?
C1 N8 C23 120.9(4) . . ?
C13 N8 C23 118.9(4) . . ?
N1 C8 H8 119.1 . . ?
N1 C8 C21 121.9(5) . . ?
C21 C8 H8 119.1 . . ?
C4 C9 H9 120.5 . . ?
C14 C9 C4 119.0(4) . . ?
C14 C9 H9 120.5 . . ?
C3 N9 C13 121.4(4) . . ?
C24 O9 H9A 109.5 . . ?
C3 N10 H10A 120.0 . . ?
C3 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C12 C10 N4 122.8(5) . . ?
C20 C10 N4 116.6(5) . . ?
C20 C10 C12 120.6(4) . . ?
C2 C11 H11 120.9 . . ?
C18 C11 C2 118.2(5) . . ?
C18 C11 H11 120.9 . . ?
C10 C12 H12 121.6 . . ?
C10 C12 C22 116.8(5) . . ?
C22 C12 H12 121.6 . . ?
N9 C13 N8 118.0(4) . . ?
O16 C13 N8 119.4(5) . . ?
O16 C13 N9 122.6(5) . . ?
C15 O13 P2 125.5(3) . . ?
N5 C14 H14 118.9 . . ?
C9 C14 N5 122.1(5) . . ?
C9 C14 H14 118.9 . . ?
C23 O14 C16 109.3(4) . . ?
O13 C15 H15A 110.0 . . ?
O13 C15 H15B 110.0 . . ?
O13 C15 C16 108.3(4) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
C6 O15 H15 109.5 . . ?
C6 C16 H16 109.0 . . ?
O14 C16 C6 106.1(4) . . ?
O14 C16 C15 107.9(4) . . ?
O14 C16 H16 109.0 . . ?
C15 C16 C6 115.7(4) . . ?
C15 C16 H16 109.0 . . ?
C5 C17 H17 108.4 . . ?
C5 C17 C24 113.1(5) . . ?
O8 C17 C5 110.7(4) . . ?
O8 C17 H17 108.4 . . ?
O8 C17 C24 107.8(4) . . ?
C24 C17 H17 108.4 . . ?
C11 C18 N3 125.2(5) . . ?
C21 C18 N3 115.5(5) . . ?
C21 C18 C11 119.3(4) . . ?
N2 C19 H19 118.7 . . ?
N2 C19 C20 122.6(5) . . ?
C20 C19 H19 118.7 . . ?
C10 C20 C19 118.0(5) . . ?
C10 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C8 C21 H21 120.2 . . ?
C18 C21 C8 119.5(5) . . ?
C18 C21 H21 120.2 . . ?
N2 C22 C12 123.7(5) . . ?
N2 C22 H22 118.1 . . ?
C12 C22 H22 118.1 . . ?
N8 C23 H23 109.5 . . ?
N8 C23 C27 114.5(6) . . ?
O14 C23 N8 106.2(4) . . ?
O14 C23 H23 109.5 . . ?
O14 C23 C27 107.4(5) . . ?
C27 C23 H23 109.5 . . ?
O9 C24 C17 109.4(4) . . ?
O9 C24 H24 109.9 . . ?
O9 C24 C26 113.5(5) . . ?
C17 C24 H24 109.9 . . ?
C26 C24 C17 104.1(5) . . ?
C26 C24 H24 109.9 . . ?
N5 C25 H25 110.4 . . ?
N5 C25 C26 113.5(6) . . ?
O8 C25 N5 105.7(5) . . ?
O8 C25 H25 110.4 . . ?
O8 C25 C26 106.1(5) . . ?
C26 C25 H25 110.4 . . ?
C24 C26 C25 102.6(5) . . ?
C24 C26 H26A 111.3 . . ?
C24 C26 H26B 111.3 . . ?
C25 C26 H26A 111.3 . . ?
C25 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
C6 C27 C23 107.1(5) . . ?
C6 C27 H27A 110.3 . . ?
C6 C27 H27B 110.3 . . ?
C23 C27 H27A 110.3 . . ?
C23 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
H20A O20 H20B 123(7) . . ?
H17A O17 H17B 124(10) . . ?

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
_geom_hbond_publ_flag
O3 H3A O20 1.00 1.84 2.773(6) 153.6 . yes
O4 H4A O11 0.96 1.79 2.662(4) 149.6 3_755 yes
O4 H4B O19 0.96 2.00 2.851(6) 147.1 . yes
O5 H5 O2 0.82 1.74 2.559(5) 173.2 . yes
N6 H6A N9 0.86 2.00 2.854(6) 173.7 3_655 yes
N7 H7A O16 0.86 1.91 2.772(6) 175.9 3_655 yes
O9 H9A O17 0.82 1.86 2.643(7) 159.7 . yes
O15 H15 O12 0.82 2.12 2.780(5) 137.3 4_456 yes
O20 H20A O9 0.88(9) 1.93(9) 2.808(6) 175(9) 2_664 yes
O20 H20B O6 0.97(8) 1.76(6) 2.679(6) 157(5) 3_745 yes
O17 H17A O12 0.68(10) 2.05(10) 2.728(6) 179(14) 4_456 yes
O17 H17B O18 0.84(3) 2.01(3) 2.843(10) 169(11) . yes
O19 H19A O20 1.00(10) 1.88(10) 2.851(8) 165(8) . yes

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 C11 C18 0.9(9) . . . . ?
N1 C8 C21 C18 2.9(9) . . . . ?
O1 P1 O7 C5 -170.8(4) . . . . ?
Cd1 N1 C2 C11 177.8(4) . . . . ?
Cd1 N1 C8 C21 -179.8(4) . . . . ?
Cd1 O1 P1 O5 4.7(4) . . . . ?
Cd1 O1 P1 O6 129.5(3) . . . . ?
Cd1 O1 P1 O7 -108.9(3) . . . . ?
Cd1 N2 C19 C20 171.6(4) 1_455 . . . ?
Cd1 N2 C22 C12 -173.6(5) 1_455 . . . ?
C1 N8 C13 N9 -2.1(8) . . . . ?
C1 N8 C13 O16 178.7(6) . . . . ?
C1 N8 C23 O14 42.8(7) . . . . ?
C1 N8 C23 C27 -75.5(7) . . . . ?
C1A N5 C14 C9 0.4(10) . . . . ?
C1A N5 C25 O8 -136.4(6) . . . . ?
C1A N5 C25 C26 107.8(7) . . . . ?
C2 N1 C8 C21 -2.4(8) . . . . ?
C2 C11 C18 N3 179.1(5) . . . . ?
C2 C11 C18 C21 -0.4(9) . . . . ?
P2 O13 C15 C16 141.4(4) . . . . ?
O2 P2 O13 C15 -32.1(5) . . . . ?
N2 C19 C20 C10 2.0(9) . . . . ?
C3 N9 C13 N8 0.8(9) . . . . ?
C3 N9 C13 O16 180.0(6) . . . . ?
N3 N4 C10 C12 8.4(10) . . . . ?
N3 N4 C10 C20 -172.3(6) . . . . ?
N3 C18 C21 C8 179.0(5) . . . . ?
C4 C9 C14 N5 -0.2(9) . . . . ?
N4 N3 C18 C11 13.8(9) . . . . ?
N4 N3 C18 C21 -166.7(6) . . . . ?
N4 C10 C12 C22 178.4(6) . . . . ?
N4 C10 C20 C19 180.0(6) . . . . ?
C5 C17 C24 O9 136.6(5) . . . . ?
C5 C17 C24 C26 -101.7(6) . . . . ?
O5 P1 O7 C5 71.0(4) . . . . ?
N5 C1A N6 C4 0.1(9) . . . . ?
N5 C25 C26 C24 148.3(5) . . . . ?
N6 C1A N5 C14 -0.4(9) . . . . ?
N6 C1A N5 C25 -170.4(6) . . . . ?
N6 C4 C9 C14 -0.1(8) . . . . ?
O6 P1 O7 C5 -44.0(4) . . . . ?
C7 C1 N8 C13 1.7(9) . . . . ?
C7 C1 N8 C23 -179.4(5) . . . . ?
C7 C3 N9 C13 0.9(8) . . . . ?
O7 C5 C17 O8 -62.0(5) . . . . ?
O7 C5 C17 C24 59.1(6) . . . . ?
N7 C4 N6 C1A 179.8(6) . . . . ?
N7 C4 C9 C14 -179.8(5) . . . . ?
O8 C17 C24 O9 -100.7(5) . . . . ?
O8 C17 C24 C26 21.0(6) . . . . ?
O8 C25 C26 C24 32.6(6) . . . . ?
N8 C1 C7 C3 0.0(8) . . . . ?
N8 C23 C27 C6 120.9(6) . . . . ?
C8 N1 C2 C11 0.4(8) . . . . ?
C9 C4 N6 C1A 0.1(8) . . . . ?
N9 C3 C7 C1 -1.4(8) . . . . ?
O9 C24 C26 C25 87.2(6) . . . . ?
N10 C3 C7 C1 179.9(5) . . . . ?
N10 C3 N9 C13 179.6(5) . . . . ?
C10 C12 C22 N2 1.5(11) . . . . ?
O10 C1A N5 C14 -179.2(6) . . . . ?
O10 C1A N5 C25 10.8(11) . . . . ?
O10 C1A N6 C4 178.9(6) . . . . ?
C11 C18 C21 C8 -1.4(9) . . . . ?
O11 P2 O2 Cd1 -26.3(3) . . . . ?
O11 P2 O13 C15 -151.8(4) . . . . ?
O12 P2 O2 Cd1 102.4(3) . . . . ?
O12 P2 O13 C15 88.5(4) . . . . ?
C12 C10 C20 C19 -0.7(9) . . . . ?
C13 N8 C23 O14 -138.4(5) . . . . ?
C13 N8 C23 C27 103.3(7) . . . . ?
O13 P2 O2 Cd1 -139.2(3) . . . . ?
O13 C15 C16 C6 54.6(5) . . . . ?
O13 C15 C16 O14 -64.0(5) . . . . ?
C14 N5 C25 O8 53.4(8) . . . . ?
C14 N5 C25 C26 -62.5(8) . . . . ?
O14 C23 C27 C6 3.3(8) . . . . ?
O15 C6 C16 O14 -145.4(4) . . . . ?
O15 C6 C16 C15 95.1(5) . . . . ?
O15 C6 C27 C23 133.7(6) . . . . ?
C16 C6 C27 C23 11.2(7) . . . . ?
C16 O14 C23 N8 -140.7(4) . . . . ?
C16 O14 C23 C27 -17.8(6) . . . . ?
C17 C5 O7 P1 -155.0(4) . . . . ?
C17 O8 C25 N5 -140.9(5) . . . . ?
C17 O8 C25 C26 -20.0(6) . . . . ?
C17 C24 C26 C25 -31.7(6) . . . . ?
C18 N3 N4 C10 -179.9(5) . . . . ?
C19 N2 C22 C12 -0.4(9) . . . . ?
C20 C10 C12 C22 -0.9(10) . . . . ?
C22 N2 C19 C20 -1.4(8) . . . . ?
C23 N8 C13 N9 179.0(5) . . . . ?
C23 N8 C13 O16 -0.2(9) . . . . ?
C23 O14 C16 C6 25.0(5) . . . . ?
C23 O14 C16 C15 149.5(4) . . . . ?
C25 N5 C14 C9 170.5(6) . . . . ?
C25 O8 C17 C5 123.9(5) . . . . ?
C25 O8 C17 C24 -0.2(5) . . . . ?
C27 C6 C16 O14 -21.8(6) . . . . ?
C27 C6 C16 C15 -141.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.148 0.021 0.965 72.7 11.7 ?
2 0.148 0.521 0.535 72.7 12.1 ?
3 0.352 0.479 0.035 72.7 11.8 ?
4 0.648 -0.021 0.465 72.7 12.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
