#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:13:42 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242803.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7242803
loop_
_publ_author_name
'Iqbal, Muhammad Javed'
'Li, Zhongkui'
'Khan, Maroof Ahmad'
'Zhu, Yanhong'
'Hussain, Wajid'
'Su, Hao'
'Qiu, Qi-Ming'
'Shoukat, Rizwan'
'Li, Hui'
_publ_section_title
;
 Studies on the structure and chirality of A-motif in adenosine
 monophosphate nucleotide metal coordination complexes
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4175
_journal_page_last               4180
_journal_paper_doi               10.1039/D1CE00276G
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H28 Cd N7 O10 P, 2(H2 O), 5(O)'
_chemical_formula_sum            'C22 H42 Cd N7 O17 P'
_chemical_formula_weight         819.99
_chemical_name_systematic        amp-cd-bpe
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-26 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                111.040(2)
_cell_angle_beta                 93.282(2)
_cell_angle_gamma                92.104(2)
_cell_formula_units_Z            1
_cell_length_a                   6.8541(5)
_cell_length_b                   10.2632(7)
_cell_length_c                   14.0271(10)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      31.51
_cell_measurement_theta_min      2.98
_cell_volume                     917.70(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12548
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.622
_diffrn_reflns_theta_min         2.130
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       plate
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 4614 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         10115
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.434
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0243
_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)+(0.0364P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0660
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.753
_reflns_number_gt                10096
_reflns_number_total             10115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00276g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242802--7242804.cif.'
_cod_database_code               7242803
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.842
_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
 H7B-N7
 2.12 with sigma of 0.02
 H14-C14
 2.12 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O15) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Free rotating group:
 O11(H11A,H11B), O13(H13C,H13D)
4.b Rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
4.c Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C23(H23)
4.d Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
4.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9A), C10(H10), C11(H11),
 C12(H12), C17(H17), C20(H20)
4.f X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
4.g Idealised tetrahedral OH refined as rotating group:
 O8(H8), O9(H9)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 45 electrons were
found in a volume of 91Å^3 in 1 void per unit cell.
This is consistent with the presence of 
4.5[H2O] per Formula Unit 
which account for 45 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
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 0.86338(2) 0.71597(2) 0.62848(2) 0.02241(5) Uani 1 1 d . . . . .
P1 P 0.68837(12) 0.36746(8) 0.54780(6) 0.02801(15) Uani 1 1 d . . . . .
O1 O 1.0968(4) 0.9077(3) 0.6702(2) 0.0317(6) Uani 1 1 d . . . . .
H1A H 1.0392 0.9879 0.6790 0.048 Uiso 1 1 d R U . . .
H1B H 1.1709 0.9000 0.6180 0.048 Uiso 1 1 d R U . . .
O2 O 0.6435(5) 0.8870(3) 0.6638(3) 0.0401(7) Uani 1 1 d . . . . .
H2A H 0.5646 0.8847 0.6059 0.060 Uiso 1 1 d R U . . .
H2B H 0.5462 0.8766 0.7058 0.060 Uiso 1 1 d R U . . .
O3 O 1.1270(5) 0.5722(3) 0.6152(3) 0.0396(7) Uani 1 1 d . . . . .
H3A H 1.0942 0.5033 0.6331 0.059 Uiso 1 1 d R U . . .
H3B H 1.2213 0.6166 0.6590 0.059 Uiso 1 1 d R U . . .
O4 O 0.6666(4) 0.5206(3) 0.5641(2) 0.0309(6) Uani 1 1 d . . . . .
O5 O 0.9010(4) 0.3340(3) 0.5537(3) 0.0477(7) Uani 1 1 d . . . . .
O6 O 0.5713(6) 0.2696(3) 0.4527(3) 0.0570(9) Uani 1 1 d . . . . .
O7 O 0.5903(4) 0.3526(3) 0.6445(2) 0.0376(5) Uani 1 1 d . . . . .
O8 O 0.1128(4) 0.1606(3) 0.6208(2) 0.0386(6) Uani 1 1 d . . . . .
H8 H 0.0339 0.1961 0.5928 0.058 Uiso 1 1 calc R U . . .
O9 O 0.0564(5) 0.1852(3) 0.8146(3) 0.0493(8) Uani 1 1 d . . . . .
H9 H 0.0041 0.2054 0.8688 0.074 Uiso 1 1 calc R U . . .
O10 O 0.4814(3) 0.3176(3) 0.82749(18) 0.0336(5) Uani 1 1 d . . . . .
N1 N 0.8668(6) 0.7104(4) 0.4599(3) 0.0310(8) Uani 1 1 d . . . . .
N2 N 0.8633(6) 0.7444(4) -0.2008(3) 0.0279(7) Uani 1 1 d . . . . .
N3 N 0.3343(4) 0.5244(3) 0.9165(2) 0.0302(5) Uani 1 1 d . . . . .
N4 N 0.3690(4) 0.7414(3) 0.9156(2) 0.0343(6) Uani 1 1 d . . . . .
N5 N 0.3523(5) 0.5788(3) 1.1011(3) 0.0347(7) Uani 1 1 d . . . . .
N6 N 0.3978(5) 0.8261(4) 1.1965(3) 0.0419(8) Uani 1 1 d . . . . .
N7 N 0.4320(7) 0.9908(4) 1.1209(3) 0.0587(9) Uani 1 1 d D U . . .
H7A H 0.4477 1.0553 1.1807 0.070 Uiso 1 1 calc R U . . .
H7B H 0.4352 1.0123 1.0671 0.070 Uiso 1 1 calc DR U . . .
C1 C 0.8591(7) 0.8237(5) 0.4360(4) 0.0351(10) Uani 1 1 d . . . . .
H1 H 0.8485 0.9091 0.4886 0.042 Uiso 1 1 calc R U . . .
C2 C 0.8659(8) 0.8226(5) 0.3373(4) 0.0382(10) Uani 1 1 d . . . . .
H2 H 0.8666 0.9055 0.3247 0.046 Uiso 1 1 calc R U . . .
C3 C 0.8716(7) 0.6943(5) 0.2573(3) 0.0318(9) Uani 1 1 d . . . . .
C4 C 0.8702(9) 0.5775(5) 0.2820(4) 0.0457(12) Uani 1 1 d . . . . .
H4 H 0.8689 0.4898 0.2303 0.055 Uiso 1 1 calc R U . . .
C5 C 0.8707(8) 0.5880(5) 0.3841(3) 0.0381(11) Uani 1 1 d . . . . .
H5 H 0.8739 0.5070 0.3992 0.046 Uiso 1 1 calc R U . . .
C6 C 0.8709(7) 0.6812(5) 0.1497(3) 0.0345(9) Uani 1 1 d . . . . .
H6 H 0.8613 0.5910 0.1009 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8826(6) 0.7852(5) 0.1156(3) 0.0320(9) Uani 1 1 d . . . . .
H7 H 0.8961 0.8758 0.1638 0.038 Uiso 1 1 calc R U . . .
C8 C 0.8758(6) 0.7676(5) 0.0059(3) 0.0282(8) Uani 1 1 d . . . . .
C9 C 0.8946(7) 0.8855(5) -0.0215(3) 0.0357(9) Uani 1 1 d . . . . .
H9A H 0.9097 0.9744 0.0290 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8907(7) 0.8700(5) -0.1237(4) 0.0348(9) Uani 1 1 d . . . . .
H10 H 0.9078 0.9497 -0.1401 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8456(7) 0.6398(5) -0.0732(3) 0.0328(9) Uani 1 1 d . . . . .
H11 H 0.8327 0.5585 -0.0587 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8342(7) 0.6316(5) -0.1746(3) 0.0327(9) Uani 1 1 d . . . . .
H12 H 0.8054 0.5448 -0.2263 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5772(5) 0.2196(3) 0.6555(3) 0.0298(6) Uani 1 1 d . . . . .
H13A H 0.7021 0.2016 0.6830 0.036 Uiso 1 1 calc R U . . .
H13B H 0.5448 0.1464 0.5892 0.036 Uiso 1 1 calc R U . . .
C14 C 0.4214(4) 0.2195(3) 0.7266(2) 0.0244(5) Uani 1 1 d D . . . .
H14 H 0.4042 0.1257 0.7294 0.029 Uiso 1 1 calc DR U . . .
C15 C 0.1331(5) 0.3080(3) 0.8042(3) 0.0353(7) Uani 1 1 d . . . . .
H15 H 0.0333 0.3760 0.8106 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3130(5) 0.3714(3) 0.8801(3) 0.0318(6) Uani 1 1 d . . . . .
H16 H 0.3054 0.3416 0.9389 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3454(5) 0.6088(4) 0.8603(3) 0.0347(7) Uani 1 1 d . . . . .
H17 H 0.3369 0.5745 0.7891 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3762(5) 0.7463(3) 1.0154(3) 0.0301(6) Uani 1 1 d . . . . .
C19 C 0.3553(5) 0.6131(3) 1.0179(3) 0.0281(6) Uani 1 1 d . . . . .
C20 C 0.3746(6) 0.6921(4) 1.1870(3) 0.0418(8) Uani 1 1 d . . . . .
H20 H 0.3740 0.6755 1.2480 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4024(6) 0.8570(4) 1.1116(4) 0.0407(8) Uani 1 1 d . . . . .
C23 C 0.2217(4) 0.2664(3) 0.7015(2) 0.0276(6) Uani 1 1 d . . . . .
H23 H 0.2407 0.3493 0.6831 0.033 Uiso 1 1 calc R U . . .
O11 O 0.3657(7) 0.0177(4) 0.3954(3) 0.0663(11) Uani 1 1 d G . . . .
H11A H 0.4492 0.0873 0.4169 0.099 Uiso 1 1 d G U . . .
H11B H 0.4185 -0.0428 0.3468 0.099 Uiso 1 1 d G U . . .
O13 O 0.3456(4) 0.8630(3) 0.5180(2) 0.0410(6) Uani 1 1 d G . . . .
H13C H 0.3256 0.7784 0.4777 0.062 Uiso 1 1 d G U . . .
H13D H 0.3130 0.9107 0.4817 0.062 Uiso 1 1 d G U . . .
O16 O 0.2564(10) 0.3202(5) 0.1223(4) 0.1023(18) Uani 1 1 d . . . . .
O15 O 0.8739(10) 1.2927(7) 0.9918(5) 0.1136(18) Uani 1 1 d . U . . .
O12 O 0.3629(5) 0.5802(4) 0.4575(3) 0.0620(9) Uani 1 1 d . . . . .
O14 O 0.4036(5) 0.9349(4) 0.8224(3) 0.0539(8) Uani 1 1 d . . . . .
O17 O 0.5272(8) 1.1563(5) 0.9991(4) 0.0866(13) Uani 1 1 d . . . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O1 83.39(12) . . ?
O2 Cd1 O3 169.44(11) . . ?
O2 Cd1 N1 90.18(14) . . ?
O2 Cd1 N2 86.07(13) . 1_556 ?
O3 Cd1 O1 87.59(11) . . ?
O4 Cd1 O1 170.34(10) . . ?
O4 Cd1 O2 102.07(11) . . ?
O4 Cd1 O3 87.64(11) . . ?
O4 Cd1 N1 86.54(13) . . ?
O4 Cd1 N2 98.13(12) . 1_556 ?
N1 Cd1 O1 85.47(12) . . ?
N1 Cd1 O3 94.57(14) . . ?
N2 Cd1 O1 90.14(12) 1_556 . ?
N2 Cd1 O3 88.48(13) 1_556 . ?
N2 Cd1 N1 174.53(16) 1_556 . ?
O4 P1 O7 102.47(16) . . ?
O5 P1 O4 111.99(16) . . ?
O5 P1 O7 108.12(17) . . ?
O6 P1 O4 112.73(19) . . ?
O6 P1 O5 113.4(2) . . ?
O6 P1 O7 107.29(19) . . ?
Cd1 O1 H1A 111.6 . . ?
Cd1 O1 H1B 111.6 . . ?
H1A O1 H1B 102.3 . . ?
Cd1 O2 H2A 113.6 . . ?
Cd1 O2 H2B 113.6 . . ?
H2A O2 H2B 100.2 . . ?
Cd1 O3 H3A 109.8 . . ?
Cd1 O3 H3B 109.9 . . ?
H3A O3 H3B 104.1 . . ?
P1 O4 Cd1 135.00(18) . . ?
C13 O7 P1 119.6(2) . . ?
C23 O8 H8 109.5 . . ?
C15 O9 H9 109.5 . . ?
C16 O10 C14 109.6(2) . . ?
C1 N1 Cd1 123.1(3) . . ?
C1 N1 C5 117.9(4) . . ?
C5 N1 Cd1 119.0(3) . . ?
C10 N2 Cd1 123.5(3) . 1_554 ?
C12 N2 Cd1 119.5(3) . 1_554 ?
C12 N2 C10 117.0(4) . . ?
C17 N3 C16 128.6(3) . . ?
C17 N3 C19 105.8(3) . . ?
C19 N3 C16 125.6(3) . . ?
C17 N4 C18 104.4(3) . . ?
C19 N5 C20 111.5(3) . . ?
C20 N6 C21 118.9(4) . . ?
H7A N7 H7B 120.0 . . ?
C21 N7 H7A 120.0 . . ?
C21 N7 H7B 120.0 . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(5) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.5(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C6 122.8(4) . . ?
C4 C3 C2 117.3(4) . . ?
C4 C3 C6 119.9(4) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C3 C6 H6 116.9 . . ?
C7 C6 C3 126.1(4) . . ?
C7 C6 H6 116.9 . . ?
C6 C7 H7 117.8 . . ?
C6 C7 C8 124.5(4) . . ?
C8 C7 H7 117.8 . . ?
C9 C8 C7 119.6(4) . . ?
C11 C8 C7 123.7(4) . . ?
C11 C8 C9 116.7(4) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9A 120.0 . . ?
N2 C10 C9 123.0(4) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C8 C11 H11 119.7 . . ?
C8 C11 C12 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
N2 C12 C11 122.6(4) . . ?
N2 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
O7 C13 H13A 109.9 . . ?
O7 C13 H13B 109.9 . . ?
O7 C13 C14 109.1(2) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
O10 C14 C13 109.3(3) . . ?
O10 C14 H14 109.1 . . ?
O10 C14 C23 104.0(2) . . ?
C13 C14 H14 109.1 . . ?
C13 C14 C23 116.1(3) . . ?
C23 C14 H14 109.1 . . ?
O9 C15 H15 111.8 . . ?
O9 C15 C16 110.9(3) . . ?
O9 C15 C23 107.7(3) . . ?
C16 C15 H15 111.8 . . ?
C23 C15 H15 111.8 . . ?
C23 C15 C16 102.2(3) . . ?
O10 C16 N3 108.1(3) . . ?
O10 C16 C15 107.0(3) . . ?
O10 C16 H16 109.3 . . ?
N3 C16 C15 113.7(3) . . ?
N3 C16 H16 109.3 . . ?
C15 C16 H16 109.3 . . ?
N3 C17 H17 123.1 . . ?
N4 C17 N3 113.8(3) . . ?
N4 C17 H17 123.1 . . ?
N4 C18 C19 110.7(3) . . ?
N4 C18 C21 133.3(3) . . ?
C19 C18 C21 116.0(4) . . ?
N3 C19 C18 105.3(3) . . ?
N5 C19 N3 127.7(3) . . ?
N5 C19 C18 126.9(3) . . ?
N5 C20 H20 115.9 . . ?
N6 C20 N5 128.2(4) . . ?
N6 C20 H20 115.9 . . ?
N6 C21 C18 118.4(4) . . ?
N7 C21 N6 119.0(4) . . ?
N7 C21 C18 122.6(5) . . ?
O8 C23 C14 112.1(2) . . ?
O8 C23 C15 114.8(3) . . ?
O8 C23 H23 109.4 . . ?
C14 C23 H23 109.4 . . ?
C15 C23 C14 101.6(3) . . ?
C15 C23 H23 109.4 . . ?
H11A O11 H11B 104.5 . . ?
H13C O13 H13D 104.6 . . ?
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 2.368(3) . ?
Cd1 O2 2.292(3) . ?
Cd1 O3 2.348(3) . ?
Cd1 O4 2.240(3) . ?
Cd1 N1 2.347(4) . ?
Cd1 N2 2.306(4) 1_556 ?
P1 O4 1.519(3) . ?
P1 O5 1.514(3) . ?
P1 O6 1.513(3) . ?
P1 O7 1.600(2) . ?
O1 H1A 0.8975 . ?
O1 H1B 0.8973 . ?
O2 H2A 0.9426 . ?
O2 H2B 0.9420 . ?
O3 H3A 0.8579 . ?
O3 H3B 0.8573 . ?
O7 C13 1.427(4) . ?
O8 H8 0.8200 . ?
O8 C23 1.407(4) . ?
O9 H9 0.8200 . ?
O9 C15 1.406(4) . ?
O10 C14 1.437(4) . ?
O10 C16 1.426(4) . ?
N1 C1 1.322(6) . ?
N1 C5 1.325(6) . ?
N2 Cd1 2.306(4) 1_554 ?
N2 C10 1.351(6) . ?
N2 C12 1.347(6) . ?
N3 C16 1.465(4) . ?
N3 C17 1.368(4) . ?
N3 C19 1.382(4) . ?
N4 C17 1.301(5) . ?
N4 C18 1.380(5) . ?
N5 C19 1.335(5) . ?
N5 C20 1.337(5) . ?
N6 C20 1.336(6) . ?
N6 C21 1.339(7) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C21 1.338(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(7) . ?
C3 C4 1.361(7) . ?
C3 C6 1.466(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.319(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.482(6) . ?
C8 C9 1.399(6) . ?
C8 C11 1.379(6) . ?
C9 H9A 0.9300 . ?
C9 C10 1.382(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.391(6) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.503(4) . ?
C14 H14 0.9800 . ?
C14 C23 1.531(4) . ?
C15 H15 0.9800 . ?
C15 C16 1.540(5) . ?
C15 C23 1.518(5) . ?
C16 H16 0.9800 . ?
C17 H17 0.9300 . ?
C18 C19 1.383(5) . ?
C18 C21 1.414(5) . ?
C20 H20 0.9300 . ?
C23 H23 0.9800 . ?
O11 H11A 0.8507 . ?
O11 H11B 0.8497 . ?
O13 H13C 0.8497 . ?
O13 H13D 0.8493 . ?
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
O1 H1A O9 0.90 2.22 2.876(4) 129.7 1_665
O1 H1B O13 0.90 1.84 2.729(4) 170.2 1_655
O2 H2A O13 0.94 1.84 2.746(4) 159.9 .
O2 H2B O14 0.94 1.87 2.755(5) 154.5 .
O3 H3A O5 0.86 2.07 2.679(4) 127.3 .
O8 H8 O5 0.82 1.93 2.719(4) 161.1 1_455
O9 H9 O15 0.82 1.92 2.730(7) 167.0 1_445
N7 H7B O17 0.86 2.12 2.892(7) 148.6 .
O11 H11A O6 0.85 1.90 2.725(5) 162.5 .
O11 H11B N6 0.85 2.05 2.804(5) 148.0 1_544
O13 H13C O12 0.85 1.98 2.725(5) 146.0 .
O13 H13D O11 0.85 1.94 2.733(5) 153.9 1_565
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 C1 C2 178.3(4) . . . . ?
Cd1 N1 C5 C4 179.1(4) . . . . ?
Cd1 N2 C10 C9 -178.6(4) 1_554 . . . ?
Cd1 N2 C12 C11 175.5(4) 1_554 . . . ?
P1 O7 C13 C14 -159.7(2) . . . . ?
O4 P1 O7 C13 178.3(3) . . . . ?
O5 P1 O4 Cd1 -16.8(3) . . . . ?
O5 P1 O7 C13 -63.3(3) . . . . ?
O6 P1 O4 Cd1 -146.2(3) . . . . ?
O6 P1 O7 C13 59.4(3) . . . . ?
O7 P1 O4 Cd1 98.8(3) . . . . ?
O7 C13 C14 O10 -65.8(3) . . . . ?
O7 C13 C14 C23 51.3(4) . . . . ?
O9 C15 C16 O10 93.3(3) . . . . ?
O9 C15 C16 N3 -147.4(3) . . . . ?
O9 C15 C23 O8 40.0(4) . . . . ?
O9 C15 C23 C14 -81.2(3) . . . . ?
O10 C14 C23 O8 -161.8(3) . . . . ?
O10 C14 C23 C15 -38.8(3) . . . . ?
N1 C1 C2 C3 3.2(8) . . . . ?
N4 C18 C19 N3 -0.1(4) . . . . ?
N4 C18 C19 N5 -178.9(3) . . . . ?
N4 C18 C21 N6 178.6(4) . . . . ?
N4 C18 C21 N7 -1.7(7) . . . . ?
C1 N1 C5 C4 1.1(8) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C1 C2 C3 C6 177.4(5) . . . . ?
C2 C3 C4 C5 -2.4(9) . . . . ?
C2 C3 C6 C7 6.5(7) . . . . ?
C3 C4 C5 N1 2.0(9) . . . . ?
C3 C6 C7 C8 -178.2(5) . . . . ?
C4 C3 C6 C7 -176.1(5) . . . . ?
C5 N1 C1 C2 -3.7(8) . . . . ?
C6 C3 C4 C5 -180.0(5) . . . . ?
C6 C7 C8 C9 -178.4(4) . . . . ?
C6 C7 C8 C11 3.7(7) . . . . ?
C7 C8 C9 C10 179.2(5) . . . . ?
C7 C8 C11 C12 177.8(4) . . . . ?
C8 C9 C10 N2 2.1(8) . . . . ?
C8 C11 C12 N2 4.1(7) . . . . ?
C9 C8 C11 C12 -0.2(7) . . . . ?
C10 N2 C12 C11 -4.7(7) . . . . ?
C11 C8 C9 C10 -2.7(7) . . . . ?
C12 N2 C10 C9 1.6(7) . . . . ?
C13 C14 C23 O8 78.1(4) . . . . ?
C13 C14 C23 C15 -158.8(3) . . . . ?
C14 O10 C16 N3 -126.0(3) . . . . ?
C14 O10 C16 C15 -3.2(3) . . . . ?
C16 O10 C14 C13 151.0(3) . . . . ?
C16 O10 C14 C23 26.4(3) . . . . ?
C16 N3 C17 N4 -178.4(3) . . . . ?
C16 N3 C19 N5 -3.1(6) . . . . ?
C16 N3 C19 C18 178.2(3) . . . . ?
C16 C15 C23 O8 156.9(3) . . . . ?
C16 C15 C23 C14 35.8(3) . . . . ?
C17 N3 C16 O10 62.8(4) . . . . ?
C17 N3 C16 C15 -55.9(5) . . . . ?
C17 N3 C19 N5 179.2(3) . . . . ?
C17 N3 C19 C18 0.5(4) . . . . ?
C17 N4 C18 C19 -0.3(4) . . . . ?
C17 N4 C18 C21 178.8(4) . . . . ?
C18 N4 C17 N3 0.7(4) . . . . ?
C19 N3 C16 O10 -114.4(3) . . . . ?
C19 N3 C16 C15 127.0(3) . . . . ?
C19 N3 C17 N4 -0.8(4) . . . . ?
C19 N5 C20 N6 0.0(6) . . . . ?
C19 C18 C21 N6 -2.4(5) . . . . ?
C19 C18 C21 N7 177.4(4) . . . . ?
C20 N5 C19 N3 -179.2(3) . . . . ?
C20 N5 C19 C18 -0.7(5) . . . . ?
C20 N6 C21 N7 -177.8(4) . . . . ?
C20 N6 C21 C18 1.9(6) . . . . ?
C21 N6 C20 N5 -0.8(7) . . . . ?
C21 C18 C19 N3 -179.4(3) . . . . ?
C21 C18 C19 N5 1.8(5) . . . . ?
C23 C15 C16 O10 -21.3(3) . . . . ?
C23 C15 C16 N3 98.0(3) . . . . ?
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 0.078 0.217 0.277 90.7 44.9 '4.5 water'
