# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
# 
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data_160109e
_database_code_depnum_ccdc_archive 'CCDC 2059511'
loop_
_audit_author_name
_audit_author_address
'MUHAMMAD JAVED IQBAL'
;Beijing Institute of Technology, Beijing, China
China
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_audit_creation_date             2021-04-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H40 Mn N12 O14 P2, C12 H10 N2, 8(O)'
_chemical_formula_sum            'C44 H66 Mn N14 O22 P2'
_chemical_formula_weight         1259.98
_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'
Mn Mn 0.3368 0.7283 '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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.9445(12)
_cell_length_b                   19.9094(16)
_cell_length_c                   10.1085(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2806.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3493
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.132
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.9003
_exptl_absorpt_correction_T_min  0.8776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1318
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14244
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3430
_reflns_number_total             4957
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 1159 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4957
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.047
_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)+(0.0968P)²+1.0766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1A of O1, H7 of O7, All C(H,H) groups, All N(H,H) groups
 At 1.20001 times of:
  H1B of O1
 At 1.5 times of:
  H3 of O3
2. Uiso/Uaniso restraints and constraints
Uanis(C12B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C12B)=Sof(H12B)=1-FVAR(1)
 Sof(C12A)=Sof(H12A)=FVAR(1)
4.a Riding coordinates:
 O1(H1A,H1B)
4.b Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C17(H17)
4.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C18(H18), C21(H21), C7(H7C), C8(H8),
 C10(H10), C11(H11), C12A(H12A), C12B(H12B)
4.e Tetrahedral OH refined with riding coordinates:
 O3(H3), O7(H7)
4.f X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
;
_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
Mn1 Mn 0.5000 0.5000 0.54160(14) 0.0347(4) Uani 1 2 d S T P . .
P1 P 0.51022(14) 0.34719(9) 0.6877(2) 0.0446(5) Uani 1 1 d . . . . .
O1 O 0.5022(4) 0.4204(2) 0.3807(5) 0.0479(12) Uani 1 1 d . . . . .
H1A H 0.4598 0.4294 0.3229 0.058 Uiso 1 1 d R U . . .
H1B H 0.4891 0.3823 0.4142 0.058 Uiso 1 1 d R U . . .
O2 O 0.5181(4) 0.4225(2) 0.6804(5) 0.0468(13) Uani 1 1 d . . . . .
O3 O 0.4454(4) 0.3260(3) 0.8017(7) 0.0704(19) Uani 1 1 d . . . . .
H3 H 0.3991 0.3513 0.8058 0.106 Uiso 1 1 calc R U . . .
O4 O 0.4848(5) 0.3145(3) 0.5588(6) 0.0652(17) Uani 1 1 d . . . . .
O5 O 0.6129(4) 0.3155(3) 0.7246(6) 0.0504(14) Uani 1 1 d . . . . .
O6 O 0.7479(4) 0.2384(3) 0.8984(5) 0.0569(15) Uani 1 1 d . . . . .
O7 O 0.9136(4) 0.3157(3) 0.7671(7) 0.0704(19) Uani 1 1 d . . . . .
H7 H 0.9206 0.3084 0.8463 0.085 Uiso 1 1 calc R U . . .
N1 N 0.3362(4) 0.4902(3) 0.5202(6) 0.0365(14) Uani 1 1 d . . . . .
N3 N 0.7313(4) 0.1346(3) 0.7992(6) 0.0399(14) Uani 1 1 d . . . . .
N4 N 0.5982(4) 0.0718(3) 0.8003(7) 0.0433(15) Uani 1 1 d . . . . .
N5 N 0.8521(4) 0.0468(3) 0.8245(7) 0.0426(16) Uani 1 1 d . . . . .
N6 N 0.7798(5) -0.0628(3) 0.8431(7) 0.0506(18) Uani 1 1 d . . . . .
N7 N 0.6151(5) -0.0804(3) 0.8307(8) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.6249 -0.1227 0.8405 0.070 Uiso 1 1 calc R U . . .
H7B H 0.5577 -0.0653 0.8219 0.070 Uiso 1 1 calc R U . . .
C1 C 0.2815(5) 0.5450(3) 0.5051(7) 0.0375(18) Uani 1 1 d . . . . .
H1 H 0.3120 0.5864 0.4974 0.045 Uiso 1 1 calc R U . . .
C2 C 0.1831(5) 0.5437(4) 0.5004(7) 0.0414(19) Uani 1 1 d . . . . .
H2 H 0.1484 0.5832 0.4892 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1359(5) 0.4817(3) 0.5127(7) 0.0321(16) Uani 1 1 d . . . . .
C4 C 0.1923(5) 0.4250(4) 0.5239(7) 0.0362(16) Uani 1 1 d . . . . .
H4 H 0.1644 0.3826 0.5287 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2916(5) 0.4321(4) 0.5278(7) 0.0371(17) Uani 1 1 d . . . . .
H5 H 0.3286 0.3935 0.5362 0.045 Uiso 1 1 calc R U . . .
C6 C 0.0314(5) 0.4749(4) 0.5085(7) 0.0389(18) Uani 1 1 d . . . . .
H6 H 0.0068 0.4315 0.5056 0.047 Uiso 1 1 calc R U . . .
C13 C 0.6587(6) 0.3384(5) 0.8418(10) 0.063(3) Uani 1 1 d . . . . .
H13A H 0.6196 0.3272 0.9180 0.075 Uiso 1 1 calc R U . . .
H13B H 0.6656 0.3868 0.8385 0.075 Uiso 1 1 calc R U . . .
C14 C 0.7562(5) 0.3063(4) 0.8555(8) 0.0447(19) Uani 1 1 d . . . . .
H14 H 0.7920 0.3311 0.9231 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8159(5) 0.3046(4) 0.7315(9) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.7939 0.3384 0.6679 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7988(6) 0.2339(4) 0.6794(8) 0.0487(19) Uani 1 1 d . . . . .
H16A H 0.7402 0.2314 0.6278 0.058 Uiso 1 1 calc R U . . .
H16B H 0.8522 0.2185 0.6259 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7906(5) 0.1944(4) 0.8061(8) 0.0446(19) Uani 1 1 d . . . . .
H17 H 0.8549 0.1821 0.8369 0.054 Uiso 1 1 calc R U . . .
C18 C 0.6338(5) 0.1321(4) 0.7918(8) 0.0426(18) Uani 1 1 d . . . . .
H18 H 0.5960 0.1702 0.7815 0.051 Uiso 1 1 calc R U . . .
C19 C 0.6783(6) 0.0316(4) 0.8143(8) 0.0392(18) Uani 1 1 d . . . . .
C20 C 0.7606(5) 0.0691(4) 0.8146(8) 0.0379(17) Uani 1 1 d . . . . .
C21 C 0.8529(6) -0.0198(4) 0.8403(9) 0.048(2) Uani 1 1 d . . . . .
H21 H 0.9133 -0.0389 0.8508 0.057 Uiso 1 1 calc R U . . .
C22 C 0.6898(6) -0.0377(4) 0.8290(7) 0.0399(18) Uani 1 1 d . . . . .
N2 N 0.2967(5) 0.3937(4) 0.8471(7) 0.0503(17) Uani 1 1 d . . . . .
C7 C 0.2935(7) 0.4603(5) 0.8421(8) 0.056(2) Uani 1 1 d . . . . .
H7C H 0.3504 0.4841 0.8325 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2092(7) 0.4948(6) 0.8505(8) 0.063(2) Uani 1 1 d . . . . .
H8 H 0.2098 0.5415 0.8476 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1243(8) 0.4619(6) 0.8632(9) 0.066(3) Uani 1 1 d . . . . .
C10 C 0.1274(6) 0.3917(6) 0.8683(9) 0.069(3) Uani 1 1 d . . . . .
H10 H 0.0713 0.3669 0.8775 0.083 Uiso 1 1 calc R U . . .
C11 C 0.2158(6) 0.3594(5) 0.8594(8) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.2181 0.3128 0.8621 0.066 Uiso 1 1 calc R U . . .
C12A C 0.016(3) 0.469(2) 0.868(2) 0.040(13) Uani 0.37(7) 1 d . . P A 1
H12A H -0.0246 0.4325 0.8711 0.047 Uiso 0.37(7) 1 calc R U P A 1
C12B C 0.043(2) 0.5103(15) 0.8670(16) 0.053(8) Uani 0.63(7) 1 d . U P A 2
H12B H 0.0554 0.5562 0.8694 0.064 Uiso 0.63(7) 1 calc R U P A 2
O10 O 0.9621(12) 0.2780(8) 0.0321(17) 0.265(9) Uani 1 1 d . U . . .
O8 O 0.3601(13) 0.2023(5) 0.6319(16) 0.209(7) Uani 1 1 d . . . . .
O9 O 0.5617(7) 0.2228(4) 0.3972(9) 0.115(3) Uani 1 1 d . . . . .
O11 O 0.8331(13) 0.8014(5) 0.7807(18) 0.241(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.271(5) . ?
Mn1 O1 2.271(5) 2_665 ?
Mn1 O2 2.100(5) 2_665 ?
Mn1 O2 2.100(5) . ?
Mn1 N1 2.302(5) 2_665 ?
Mn1 N1 2.302(5) . ?
P1 O2 1.506(5) . ?
P1 O3 1.525(6) . ?
P1 O4 1.499(6) . ?
P1 O5 1.609(5) . ?
O1 H1A 0.8504 . ?
O1 H1B 0.8502 . ?
O3 H3 0.8200 . ?
O5 C13 1.421(10) . ?
O6 C14 1.424(9) . ?
O6 C17 1.412(9) . ?
O7 H7 0.8200 . ?
O7 C15 1.426(9) . ?
N1 C1 1.341(9) . ?
N1 C5 1.316(9) . ?
N3 C17 1.451(9) . ?
N3 C18 1.362(9) . ?
N3 C20 1.377(9) . ?
N4 C18 1.303(10) . ?
N4 C19 1.381(10) . ?
N5 C20 1.354(9) . ?
N5 C21 1.335(10) . ?
N6 C21 1.331(10) . ?
N6 C22 1.359(11) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C22 1.344(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.406(10) . ?
C3 C4 1.381(9) . ?
C3 C6 1.464(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(9) . ?
C5 H5 0.9300 . ?
C6 C6 1.330(14) 2_565 ?
C6 H6 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.509(11) . ?
C14 H14 0.9800 . ?
C14 C15 1.505(12) . ?
C15 H15 0.9800 . ?
C15 C16 1.522(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.508(11) . ?
C17 H17 0.9800 . ?
C18 H18 0.9300 . ?
C19 C20 1.368(10) . ?
C19 C22 1.396(10) . ?
C21 H21 0.9300 . ?
N2 C7 1.327(11) . ?
N2 C11 1.324(10) . ?
C7 H7C 0.9300 . ?
C7 C8 1.364(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.358(15) . ?
C9 C10 1.398(15) . ?
C9 C12A 1.52(4) . ?
C9 C12B 1.49(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(13) . ?
C11 H11 0.9300 . ?
C12A C12A 1.30(10) 2_565 ?
C12A H12A 0.9300 . ?
C12B C12B 1.27(7) 2_565 ?
C12B H12B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 88.6(3) 2_665 . ?
O1 Mn1 N1 88.8(2) . 2_665 ?
O1 Mn1 N1 83.5(2) . . ?
O1 Mn1 N1 83.5(2) 2_665 2_665 ?
O1 Mn1 N1 88.8(2) 2_665 . ?
O2 Mn1 O1 173.0(2) . 2_665 ?
O2 Mn1 O1 87.95(18) 2_665 2_665 ?
O2 Mn1 O1 87.95(18) . . ?
O2 Mn1 O1 173.0(2) 2_665 . ?
O2 Mn1 O2 96.2(3) . 2_665 ?
O2 Mn1 N1 96.9(2) . . ?
O2 Mn1 N1 90.3(2) . 2_665 ?
O2 Mn1 N1 90.3(2) 2_665 . ?
O2 Mn1 N1 96.9(2) 2_665 2_665 ?
N1 Mn1 N1 169.2(3) 2_665 . ?
O2 P1 O3 110.9(3) . . ?
O2 P1 O5 109.7(3) . . ?
O3 P1 O5 104.1(3) . . ?
O4 P1 O2 114.1(3) . . ?
O4 P1 O3 113.4(4) . . ?
O4 P1 O5 104.0(3) . . ?
Mn1 O1 H1A 109.6 . . ?
Mn1 O1 H1B 109.5 . . ?
H1A O1 H1B 108.2 . . ?
P1 O2 Mn1 139.0(3) . . ?
P1 O3 H3 109.5 . . ?
C13 O5 P1 117.9(5) . . ?
C17 O6 C14 110.6(6) . . ?
C15 O7 H7 109.5 . . ?
C1 N1 Mn1 120.4(5) . . ?
C5 N1 Mn1 122.6(5) . . ?
C5 N1 C1 116.9(6) . . ?
C18 N3 C17 127.0(6) . . ?
C18 N3 C20 105.5(6) . . ?
C20 N3 C17 127.1(6) . . ?
C18 N4 C19 103.4(6) . . ?
C21 N5 C20 110.0(6) . . ?
C21 N6 C22 117.9(6) . . ?
H7A N7 H7B 120.0 . . ?
C22 N7 H7A 120.0 . . ?
C22 N7 H7B 120.0 . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 123.9(7) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(7) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C6 123.0(6) . . ?
C4 C3 C2 117.3(6) . . ?
C4 C3 C6 119.6(6) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(7) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 124.0(7) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C3 C6 H6 117.1 . . ?
C6 C6 C3 125.9(9) 2_565 . ?
C6 C6 H6 117.1 2_565 . ?
O5 C13 H13A 109.6 . . ?
O5 C13 H13B 109.6 . . ?
O5 C13 C14 110.3(7) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
O6 C14 C13 110.9(7) . . ?
O6 C14 H14 108.0 . . ?
O6 C14 C15 106.2(6) . . ?
C13 C14 H14 108.0 . . ?
C15 C14 C13 115.5(7) . . ?
C15 C14 H14 108.0 . . ?
O7 C15 C14 108.4(7) . . ?
O7 C15 H15 111.0 . . ?
O7 C15 C16 112.3(6) . . ?
C14 C15 H15 111.0 . . ?
C14 C15 C16 102.8(6) . . ?
C16 C15 H15 111.0 . . ?
C15 C16 H16A 111.5 . . ?
C15 C16 H16B 111.5 . . ?
H16A C16 H16B 109.3 . . ?
C17 C16 C15 101.5(6) . . ?
C17 C16 H16A 111.5 . . ?
C17 C16 H16B 111.5 . . ?
O6 C17 N3 107.4(6) . . ?
O6 C17 C16 105.7(6) . . ?
O6 C17 H17 109.4 . . ?
N3 C17 C16 115.4(6) . . ?
N3 C17 H17 109.4 . . ?
C16 C17 H17 109.4 . . ?
N3 C18 H18 122.9 . . ?
N4 C18 N3 114.3(7) . . ?
N4 C18 H18 122.9 . . ?
N4 C19 C22 132.5(8) . . ?
C20 C19 N4 111.3(6) . . ?
C20 C19 C22 116.2(8) . . ?
N5 C20 N3 126.8(6) . . ?
N5 C20 C19 127.7(7) . . ?
C19 C20 N3 105.5(6) . . ?
N5 C21 H21 115.3 . . ?
N6 C21 N5 129.4(8) . . ?
N6 C21 H21 115.3 . . ?
N6 C22 C19 118.7(8) . . ?
N7 C22 N6 118.8(7) . . ?
N7 C22 C19 122.5(8) . . ?
C11 N2 C7 119.3(8) . . ?
N2 C7 H7C 119.0 . . ?
N2 C7 C8 122.0(9) . . ?
C8 C7 H7C 119.0 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(10) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 117.3(9) . . ?
C8 C9 C12A 145(2) . . ?
C8 C9 C12B 110.7(16) . . ?
C10 C9 C12A 97(2) . . ?
C10 C9 C12B 132.0(17) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(9) . . ?
C11 C10 H10 120.5 . . ?
N2 C11 C10 121.5(9) . . ?
N2 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C9 C12A H12A 122.0 . . ?
C12A C12A C9 116(5) 2_565 . ?
C12A C12A H12A 122.0 2_565 . ?
C9 C12B H12B 119.6 . . ?
C12B C12B C9 121(3) 2_565 . ?
C12B C12B H12B 119.6 2_565 . ?

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 H1B O4 0.85 1.99 2.783(8) 154.6 .
O3 H3 N2 0.82 1.71 2.516(9) 166.5 .
O7 H7 O10 0.82 2.06 2.863(15) 167.9 1_556

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
Mn1 N1 C1 C2 -175.6(6) . . . . ?
Mn1 N1 C5 C4 175.6(5) . . . . ?
P1 O5 C13 C14 -176.6(6) . . . . ?
O2 P1 O5 C13 55.6(7) . . . . ?
O3 P1 O2 Mn1 -127.0(5) . . . . ?
O3 P1 O5 C13 -63.1(7) . . . . ?
O4 P1 O2 Mn1 2.5(6) . . . . ?
O4 P1 O5 C13 178.0(6) . . . . ?
O5 P1 O2 Mn1 118.6(5) . . . . ?
O5 C13 C14 O6 -76.1(10) . . . . ?
O5 C13 C14 C15 44.7(10) . . . . ?
O6 C14 C15 O7 -93.8(7) . . . . ?
O6 C14 C15 C16 25.3(8) . . . . ?
O7 C15 C16 C17 81.3(8) . . . . ?
N1 C1 C2 C3 0.4(12) . . . . ?
N4 C19 C20 N3 -0.5(9) . . . . ?
N4 C19 C20 N5 -179.0(8) . . . . ?
N4 C19 C22 N6 -178.9(8) . . . . ?
N4 C19 C22 N7 0.6(16) . . . . ?
C1 N1 C5 C4 -1.4(11) . . . . ?
C1 C2 C3 C4 -2.5(11) . . . . ?
C1 C2 C3 C6 -179.8(7) . . . . ?
C2 C3 C4 C5 2.6(10) . . . . ?
C2 C3 C6 C6 -8.4(9) . . . 2_565 ?
C3 C4 C5 N1 -0.6(12) . . . . ?
C4 C3 C6 C6 174.4(4) . . . 2_565 ?
C5 N1 C1 C2 1.6(11) . . . . ?
C6 C3 C4 C5 -180.0(7) . . . . ?
C13 C14 C15 O7 142.9(7) . . . . ?
C13 C14 C15 C16 -98.1(8) . . . . ?
C14 O6 C17 N3 -142.1(6) . . . . ?
C14 O6 C17 C16 -18.3(8) . . . . ?
C14 C15 C16 C17 -35.0(7) . . . . ?
C15 C16 C17 O6 33.1(8) . . . . ?
C15 C16 C17 N3 151.7(6) . . . . ?
C17 O6 C14 C13 121.5(8) . . . . ?
C17 O6 C14 C15 -4.7(8) . . . . ?
C17 N3 C18 N4 -173.3(7) . . . . ?
C17 N3 C20 N5 -8.0(13) . . . . ?
C17 N3 C20 C19 173.5(7) . . . . ?
C18 N3 C17 O6 44.6(10) . . . . ?
C18 N3 C17 C16 -73.0(10) . . . . ?
C18 N3 C20 N5 179.0(8) . . . . ?
C18 N3 C20 C19 0.5(8) . . . . ?
C18 N4 C19 C20 0.3(9) . . . . ?
C18 N4 C19 C22 179.6(9) . . . . ?
C19 N4 C18 N3 0.0(9) . . . . ?
C20 N3 C17 O6 -127.0(7) . . . . ?
C20 N3 C17 C16 115.4(8) . . . . ?
C20 N3 C18 N4 -0.3(9) . . . . ?
C20 N5 C21 N6 2.0(14) . . . . ?
C20 C19 C22 N6 0.4(12) . . . . ?
C20 C19 C22 N7 179.9(7) . . . . ?
C21 N5 C20 N3 179.2(8) . . . . ?
C21 N5 C20 C19 -2.6(12) . . . . ?
C21 N6 C22 N7 179.5(8) . . . . ?
C21 N6 C22 C19 -0.9(12) . . . . ?
C22 N6 C21 N5 -0.4(15) . . . . ?
C22 C19 C20 N3 -179.9(7) . . . . ?
C22 C19 C20 N5 1.6(13) . . . . ?
N2 C7 C8 C9 -0.7(13) . . . . ?
C7 N2 C11 C10 -0.5(12) . . . . ?
C7 C8 C9 C10 0.5(14) . . . . ?
C7 C8 C9 C12A -174.6(18) . . . . ?
C7 C8 C9 C12B -178.6(9) . . . . ?
C8 C9 C10 C11 -0.4(14) . . . . ?
C8 C9 C12A C12A -6(2) . . . 2_565 ?
C8 C9 C12B C12B 173.9(5) . . . 2_565 ?
C9 C10 C11 N2 0.4(14) . . . . ?
C10 C9 C12A C12A 178.6(6) . . . 2_565 ?
C10 C9 C12B C12B -5.0(15) . . . 2_565 ?
C11 N2 C7 C8 0.7(12) . . . . ?
C12A C9 C10 C11 176.8(11) . . . . ?
C12B C9 C10 C11 178.4(11) . . . . ?

_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
_database_code_depnum_ccdc_archive 'CCDC 2059512'
loop_
_audit_author_name
_audit_author_address
'MUHAMMAD JAVED IQBAL'
;Beijing Institute of Technology, Beijing, China
China
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_audit_creation_date             2021-04-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        amp-cd-bpe
_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_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.8541(5)
_cell_length_b                   10.2632(7)
_cell_length_c                   14.0271(10)
_cell_angle_alpha                111.040(2)
_cell_angle_beta                 93.282(2)
_cell_angle_gamma                92.104(2)
_cell_volume                     917.70(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      31.51
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.842
_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_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_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_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 1.3 (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)'
_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_coef       .
_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_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.434
_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
_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
 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)
;
_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
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 . . . . .


_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 2.368(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_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_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) . . . . ?

_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.
;
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'

_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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2059509'
loop_
_audit_author_name
_audit_author_address
'MUHAMMAD JAVED IQBAL'
;Beijing Institute of Technology, Beijing, China
China
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_audit_creation_date             2021-04-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        damp-cd-bpe-MI-343
_chemical_formula_moiety         'C32 H40 Cd N12 O14 P2, C12 H10 N2, C O, 4(O)'
_chemical_formula_sum            'C45 H62 Cd N14 O19 P2'
_chemical_formula_weight         1277.42
_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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.9986(5)
_cell_length_b                   19.9756(7)
_cell_length_c                   10.1006(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2824.44(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8587
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1513 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.9377.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_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    1.502
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.514
_diffrn_reflns_theta_min         2.016
_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 0.999
_diffrn_measured_fraction_theta_max 0.942
_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_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                6976
_reflns_number_total             8618
_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 V8.30C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Flack x determined using 2604 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         8618
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1241
_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. Uiso/Uaniso restraints and constraints
Uanis(C12A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: C12B(0.75) H12B(0.75) C12A(0.25) H12A(0.25) O8(0.5) C23(0.5)
 O9(0.5) O11(0.5)
4.a Rotating group:
 O1(H1A,H1B)
4.b Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C17(H17)
4.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C18(H18), C21(H21), C7(H7C), C8(H8),
 C11(H11), C12B(H12B), C12A(H12A)
4.e Tetrahedral OH refined with riding coordinates:
 O3(H3)
4.f X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
4.g Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 1.0000 0.5000 0.45947(4) 0.02750(11) Uani 1 2 d S T P . .
P1 P 1.00808(11) 0.65544(5) 0.30738(12) 0.0373(3) Uani 1 1 d . . . . .
O1 O 1.0038(3) 0.58598(15) 0.6260(3) 0.0429(7) Uani 1 1 d . . . . .
H1A H 0.9925 0.6263 0.5914 0.064 Uiso 1 1 d R U . . .
H1B H 0.9560 0.5813 0.6836 0.064 Uiso 1 1 d R U . . .
O2 O 1.0179(3) 0.58072(15) 0.3084(3) 0.0424(9) Uani 1 1 d . . . . .
O3 O 0.9414(3) 0.6786(2) 0.1964(5) 0.0642(13) Uani 1 1 d . . . . .
H3 H 0.9083 0.6470 0.1720 0.096 Uiso 1 1 calc R U . . .
O4 O 0.9825(3) 0.68600(19) 0.4388(4) 0.0617(11) Uani 1 1 d . . . . .
O5 O 1.1096(2) 0.68812(17) 0.2701(4) 0.0417(8) Uani 1 1 d . . . . .
O6 O 1.2487(3) 0.76211(16) 0.0982(3) 0.0461(8) Uani 1 1 d . . . . .
O7 O 1.4100(3) 0.6828(2) 0.2312(5) 0.0581(11) Uani 1 1 d . . . . .
H7 H 1.4450 0.6971 0.2898 0.087 Uiso 1 1 calc R U . . .
N1 N 0.8347(2) 0.50998(18) 0.4818(3) 0.0289(8) Uani 1 1 d . . . . .
N3 N 1.2310(3) 0.86459(17) 0.2006(4) 0.0338(8) Uani 1 1 d . . . . .
N4 N 1.0981(3) 0.9280(2) 0.1990(4) 0.0349(9) Uani 1 1 d . . . . .
N5 N 1.3510(3) 0.9529(2) 0.1760(4) 0.0361(9) Uani 1 1 d . . . . .
N6 N 1.2800(3) 1.0618(2) 0.1590(5) 0.0411(11) Uani 1 1 d . . . . .
N7 N 1.1158(4) 1.0802(2) 0.1680(5) 0.0494(12) Uani 1 1 d . . . . .
H7A H 1.1255 1.1224 0.1583 0.059 Uiso 1 1 calc R U . . .
H7B H 1.0585 1.0652 0.1757 0.059 Uiso 1 1 calc R U . . .
C1 C 0.7807(3) 0.4542(2) 0.4944(5) 0.0325(10) Uani 1 1 d . . . . .
H1 H 0.8110 0.4128 0.4996 0.039 Uiso 1 1 calc R U . . .
C2 C 0.6824(3) 0.4564(2) 0.4999(5) 0.0316(9) Uani 1 1 d . . . . .
H2 H 0.6474 0.4172 0.5104 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6354(3) 0.5182(2) 0.4894(4) 0.0280(9) Uani 1 1 d . . . . .
C4 C 0.6920(3) 0.5748(2) 0.4766(5) 0.0296(8) Uani 1 1 d . . . . .
H4 H 0.6640 0.6169 0.4702 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7905(3) 0.5683(2) 0.4734(5) 0.0305(9) Uani 1 1 d . . . . .
H5 H 0.8273 0.6068 0.4650 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5315(3) 0.5253(2) 0.4911(4) 0.0325(9) Uani 1 1 d . . . . .
H6 H 0.5070 0.5686 0.4923 0.039 Uiso 1 1 calc R U . . .
C13 C 1.1547(4) 0.6654(3) 0.1511(6) 0.0502(14) Uani 1 1 d . . . . .
H13A H 1.1173 0.6793 0.0750 0.060 Uiso 1 1 calc R U . . .
H13B H 1.1580 0.6169 0.1511 0.060 Uiso 1 1 calc R U . . .
C14 C 1.2537(3) 0.6943(2) 0.1419(5) 0.0376(10) Uani 1 1 d . . . . .
H14 H 1.2886 0.6688 0.0746 0.045 Uiso 1 1 calc R U . . .
C15 C 1.3131(3) 0.6943(2) 0.2663(5) 0.0388(10) Uani 1 1 d . . . . .
H15 H 1.2903 0.6608 0.3297 0.047 Uiso 1 1 calc R U . . .
C16 C 1.2967(3) 0.7657(2) 0.3180(5) 0.0407(11) Uani 1 1 d . . . . .
H16A H 1.2380 0.7686 0.3687 0.049 Uiso 1 1 calc R U . . .
H16B H 1.3496 0.7804 0.3727 0.049 Uiso 1 1 calc R U . . .
C17 C 1.2905(3) 0.8054(2) 0.1940(5) 0.0342(9) Uani 1 1 d . . . . .
H17 H 1.3549 0.8180 0.1653 0.041 Uiso 1 1 calc R U . . .
C18 C 1.1331(3) 0.8675(2) 0.2070(5) 0.0365(10) Uani 1 1 d . . . . .
H18 H 1.0950 0.8297 0.2164 0.044 Uiso 1 1 calc R U . . .
C19 C 1.1786(4) 0.9681(2) 0.1860(5) 0.0285(10) Uani 1 1 d . . . . .
C20 C 1.2605(3) 0.9305(2) 0.1856(5) 0.0298(9) Uani 1 1 d . . . . .
C21 C 1.3524(4) 1.0182(2) 0.1614(5) 0.0400(11) Uani 1 1 d . . . . .
H21 H 1.4128 1.0369 0.1512 0.048 Uiso 1 1 calc R U . . .
C22 C 1.1896(4) 1.0380(3) 0.1712(5) 0.0368(12) Uani 1 1 d . . . . .
N2 N 0.7950(3) 0.6073(2) 0.1517(4) 0.0443(10) Uani 1 1 d . . . . .
C7 C 0.7969(4) 0.5407(3) 0.1557(5) 0.0447(12) Uani 1 1 d . . . . .
H7C H 0.8553 0.5187 0.1625 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7158(4) 0.5045(4) 0.1501(4) 0.0474(11) Uani 1 1 d . . . . .
H8 H 0.7193 0.4581 0.1547 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6283(4) 0.5343(3) 0.1379(5) 0.0437(12) Uani 1 1 d . . . . .
C10 C 0.6266(4) 0.6039(3) 0.1318(6) 0.0486(13) Uani 1 1 d . . . . .
H10 H 0.582(5) 0.637(4) 0.128(8) 0.08(2) Uiso 1 1 d . . . . .
C11 C 0.7115(4) 0.6394(3) 0.1399(6) 0.0489(12) Uani 1 1 d . . . . .
H11 H 0.7104 0.6860 0.1371 0.059 Uiso 1 1 calc R U . . .
C12B C 0.5448(4) 0.4892(3) 0.1361(6) 0.0340(13) Uani 0.75 1 d . . P A 1
H12B H 0.5556 0.4433 0.1349 0.041 Uiso 0.75 1 calc R U P A 1
C12A C 0.511(3) 0.5240(14) 0.140(3) 0.066(7) Uani 0.25 1 d . U P A 2
H12A H 0.4684 0.5598 0.1410 0.079 Uiso 0.25 1 calc R U P A 2
O8 O 0.5528(7) 0.2932(4) -0.0573(11) 0.074(3) Uani 0.5 1 d . . P . .
C23 C 0.4997(10) 0.2522(6) 0.0384(12) 0.066(3) Uani 0.5 1 d . . P . .
O10 O 0.5559(4) 0.7196(3) 0.4045(8) 0.105(2) Uani 1 1 d . . . . .
O9 O 0.6463(9) 0.2978(4) 0.6333(14) 0.109(5) Uani 0.5 1 d . . P . .
O11 O 0.8387(8) 0.3007(4) 0.7786(14) 0.098(4) Uani 0.5 1 d . . P . .


_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 2.405(3) 2_765 ?
Cd1 O1 2.404(3) . ?
Cd1 O2 2.234(3) . ?
Cd1 O2 2.234(3) 2_765 ?
Cd1 N1 2.333(3) . ?
Cd1 N1 2.333(3) 2_765 ?
P1 O2 1.499(3) . ?
P1 O3 1.530(4) . ?
P1 O4 1.504(4) . ?
P1 O5 1.609(3) . ?
O1 H1A 0.8919 . ?
O1 H1B 0.8919 . ?
O3 H3 0.8200 . ?
O5 C13 1.431(6) . ?
O6 C14 1.427(5) . ?
O6 C17 1.424(6) . ?
O7 H7 0.8200 . ?
O7 C15 1.421(6) . ?
N1 C1 1.353(6) . ?
N1 C5 1.322(5) . ?
N3 C17 1.447(5) . ?
N3 C18 1.374(6) . ?
N3 C20 1.389(6) . ?
N4 C18 1.307(6) . ?
N4 C19 1.388(6) . ?
N5 C20 1.347(6) . ?
N5 C21 1.313(7) . ?
N6 C21 1.337(6) . ?
N6 C22 1.358(7) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C22 1.334(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.403(6) . ?
C3 C4 1.386(6) . ?
C3 C6 1.461(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9300 . ?
C6 C6 1.343(9) 2_665 ?
C6 H6 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.504(6) . ?
C14 H14 0.9800 . ?
C14 C15 1.508(7) . ?
C15 H15 0.9800 . ?
C15 C16 1.535(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.486(7) . ?
C17 H17 0.9800 . ?
C18 H18 0.9300 . ?
C19 C20 1.369(7) . ?
C19 C22 1.413(6) . ?
C21 H21 0.9300 . ?
N2 C7 1.332(7) . ?
N2 C11 1.339(7) . ?
C7 H7C 0.9300 . ?
C7 C8 1.348(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(8) . ?
C9 C10 1.391(8) . ?
C9 C12B 1.475(8) . ?
C9 C12A 1.66(4) . ?
C10 H10 0.91(8) . ?
C10 C11 1.387(8) . ?
C11 H11 0.9300 . ?
C12B C12B 1.327(12) 2_665 ?
C12B H12B 0.9300 . ?
C12A C12A 1.00(6) 2_665 ?
C12A H12A 0.9300 . ?
O8 C23 1.469(18) . ?

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 O1 91.23(15) . 2_765 ?
O2 Cd1 O1 174.72(17) . 2_765 ?
O2 Cd1 O1 87.69(12) 2_765 2_765 ?
O2 Cd1 O1 174.72(17) 2_765 . ?
O2 Cd1 O1 87.69(12) . . ?
O2 Cd1 O2 93.85(17) 2_765 . ?
O2 Cd1 N1 96.64(13) . . ?
O2 Cd1 N1 90.93(13) . 2_765 ?
O2 Cd1 N1 96.64(13) 2_765 2_765 ?
O2 Cd1 N1 90.93(13) 2_765 . ?
N1 Cd1 O1 88.37(14) . 2_765 ?
N1 Cd1 O1 83.88(14) . . ?
N1 Cd1 O1 83.88(14) 2_765 2_765 ?
N1 Cd1 O1 88.37(14) 2_765 . ?
N1 Cd1 N1 168.92(16) . 2_765 ?
O2 P1 O3 111.2(2) . . ?
O2 P1 O4 114.8(2) . . ?
O2 P1 O5 108.9(2) . . ?
O3 P1 O5 104.2(2) . . ?
O4 P1 O3 112.2(3) . . ?
O4 P1 O5 104.6(2) . . ?
Cd1 O1 H1A 111.5 . . ?
Cd1 O1 H1B 111.4 . . ?
H1A O1 H1B 102.6 . . ?
P1 O2 Cd1 135.5(2) . . ?
P1 O3 H3 109.5 . . ?
C13 O5 P1 117.2(3) . . ?
C17 O6 C14 110.3(4) . . ?
C15 O7 H7 109.5 . . ?
C1 N1 Cd1 119.5(3) . . ?
C5 N1 Cd1 122.2(3) . . ?
C5 N1 C1 118.1(3) . . ?
C18 N3 C17 127.7(4) . . ?
C18 N3 C20 105.1(4) . . ?
C20 N3 C17 126.8(4) . . ?
C18 N4 C19 103.6(4) . . ?
C21 N5 C20 110.6(4) . . ?
C21 N6 C22 118.5(4) . . ?
H7A N7 H7B 120.0 . . ?
C22 N7 H7A 120.0 . . ?
C22 N7 H7B 120.0 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(4) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C6 123.4(4) . . ?
C4 C3 C2 117.2(4) . . ?
C4 C3 C6 119.4(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C3 C6 H6 117.2 . . ?
C6 C6 C3 125.5(5) 2_665 . ?
C6 C6 H6 117.2 2_665 . ?
O5 C13 H13A 109.7 . . ?
O5 C13 H13B 109.7 . . ?
O5 C13 C14 109.7(4) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
O6 C14 C13 109.8(4) . . ?
O6 C14 H14 107.7 . . ?
O6 C14 C15 106.5(4) . . ?
C13 C14 H14 107.7 . . ?
C13 C14 C15 117.2(4) . . ?
C15 C14 H14 107.7 . . ?
O7 C15 C14 108.6(4) . . ?
O7 C15 H15 111.3 . . ?
O7 C15 C16 112.2(4) . . ?
C14 C15 H15 111.3 . . ?
C14 C15 C16 101.6(4) . . ?
C16 C15 H15 111.3 . . ?
C15 C16 H16A 111.2 . . ?
C15 C16 H16B 111.2 . . ?
H16A C16 H16B 109.2 . . ?
C17 C16 C15 102.6(4) . . ?
C17 C16 H16A 111.2 . . ?
C17 C16 H16B 111.2 . . ?
O6 C17 N3 106.9(4) . . ?
O6 C17 C16 105.8(4) . . ?
O6 C17 H17 109.5 . . ?
N3 C17 C16 115.6(4) . . ?
N3 C17 H17 109.5 . . ?
C16 C17 H17 109.5 . . ?
N3 C18 H18 122.9 . . ?
N4 C18 N3 114.2(4) . . ?
N4 C18 H18 122.9 . . ?
N4 C19 C22 131.9(5) . . ?
C20 C19 N4 111.4(4) . . ?
C20 C19 C22 116.7(5) . . ?
N5 C20 N3 127.0(4) . . ?
N5 C20 C19 127.3(5) . . ?
C19 C20 N3 105.7(4) . . ?
N5 C21 N6 129.6(5) . . ?
N5 C21 H21 115.2 . . ?
N6 C21 H21 115.2 . . ?
N6 C22 C19 117.3(5) . . ?
N7 C22 N6 119.8(5) . . ?
N7 C22 C19 122.9(6) . . ?
C7 N2 C11 120.0(5) . . ?
N2 C7 H7C 119.4 . . ?
N2 C7 C8 121.2(6) . . ?
C8 C7 H7C 119.4 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.7(6) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 117.1(5) . . ?
C8 C9 C12B 116.4(5) . . ?
C8 C9 C12A 146.4(11) . . ?
C10 C9 C12B 126.5(6) . . ?
C10 C9 C12A 96.2(11) . . ?
C9 C10 H10 138(5) . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 H10 103(5) . . ?
N2 C11 C10 120.5(5) . . ?
N2 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C9 C12B H12B 118.3 . . ?
C12B C12B C9 123.4(8) 2_665 . ?
C12B C12B H12B 118.3 2_665 . ?
C9 C12A H12A 122.6 . . ?
C12A C12A C9 115(5) 2_665 . ?
C12A C12A H12A 122.6 2_665 . ?

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 O4 0.89 1.95 2.767(5) 150.8 .
O3 H3 N2 0.82 1.79 2.536(6) 151.4 .
O7 H7 O10 0.82 1.99 2.789(8) 165.0 1_655

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 -176.0(3) . . . . ?
Cd1 N1 C5 C4 175.1(4) . . . . ?
P1 O5 C13 C14 -172.5(4) . . . . ?
O2 P1 O5 C13 53.7(4) . . . . ?
O3 P1 O2 Cd1 -126.8(3) . . . . ?
O3 P1 O5 C13 -65.1(4) . . . . ?
O4 P1 O2 Cd1 2.0(4) . . . . ?
O4 P1 O5 C13 176.9(4) . . . . ?
O5 P1 O2 Cd1 118.9(3) . . . . ?
O5 C13 C14 O6 -78.5(6) . . . . ?
O5 C13 C14 C15 43.1(6) . . . . ?
O6 C14 C15 O7 -92.1(4) . . . . ?
O6 C14 C15 C16 26.4(5) . . . . ?
O7 C15 C16 C17 80.4(5) . . . . ?
N1 C1 C2 C3 1.3(7) . . . . ?
N4 C19 C20 N3 -0.8(6) . . . . ?
N4 C19 C20 N5 -179.3(5) . . . . ?
N4 C19 C22 N6 -179.1(5) . . . . ?
N4 C19 C22 N7 0.5(11) . . . . ?
C1 N1 C5 C4 -0.2(7) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C1 C2 C3 C6 178.6(4) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C3 C6 C6 -6.1(5) . . . 2_665 ?
C3 C4 C5 N1 0.2(7) . . . . ?
C4 C3 C6 C6 173.8(3) . . . 2_665 ?
C5 N1 C1 C2 -0.5(7) . . . . ?
C6 C3 C4 C5 -179.3(4) . . . . ?
C13 C14 C15 O7 144.6(4) . . . . ?
C13 C14 C15 C16 -96.9(5) . . . . ?
C14 O6 C17 N3 -140.1(4) . . . . ?
C14 O6 C17 C16 -16.4(5) . . . . ?
C14 C15 C16 C17 -35.4(5) . . . . ?
C15 C16 C17 O6 32.3(5) . . . . ?
C15 C16 C17 N3 150.4(4) . . . . ?
C17 O6 C14 C13 120.8(5) . . . . ?
C17 O6 C14 C15 -7.0(5) . . . . ?
C17 N3 C18 N4 -173.7(4) . . . . ?
C17 N3 C20 N5 -7.6(8) . . . . ?
C17 N3 C20 C19 173.9(5) . . . . ?
C18 N3 C17 O6 45.6(6) . . . . ?
C18 N3 C17 C16 -71.8(6) . . . . ?
C18 N3 C20 N5 179.3(5) . . . . ?
C18 N3 C20 C19 0.8(5) . . . . ?
C18 N4 C19 C20 0.4(6) . . . . ?
C18 N4 C19 C22 179.0(6) . . . . ?
C19 N4 C18 N3 0.1(6) . . . . ?
C20 N3 C17 O6 -126.0(5) . . . . ?
C20 N3 C17 C16 116.6(5) . . . . ?
C20 N3 C18 N4 -0.6(6) . . . . ?
C20 N5 C21 N6 2.0(9) . . . . ?
C20 C19 C22 N6 -0.6(9) . . . . ?
C20 C19 C22 N7 179.0(5) . . . . ?
C21 N5 C20 N3 179.4(5) . . . . ?
C21 N5 C20 C19 -2.4(8) . . . . ?
C21 N6 C22 N7 -179.4(5) . . . . ?
C21 N6 C22 C19 0.2(8) . . . . ?
C22 N6 C21 N5 -1.1(10) . . . . ?
C22 C19 C20 N3 -179.6(5) . . . . ?
C22 C19 C20 N5 1.9(9) . . . . ?
N2 C7 C8 C9 1.1(8) . . . . ?
C7 N2 C11 C10 0.0(8) . . . . ?
C7 C8 C9 C10 -0.2(8) . . . . ?
C7 C8 C9 C12B -178.6(5) . . . . ?
C7 C8 C9 C12A -171.2(18) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C8 C9 C12B C12B 174.1(3) . . . 2_665 ?
C8 C9 C12A C12A -11(2) . . . 2_665 ?
C9 C10 C11 N2 0.9(9) . . . . ?
C10 C9 C12B C12B -4.1(7) . . . 2_665 ?
C10 C9 C12A C12A 177.2(5) . . . 2_665 ?
C11 N2 C7 C8 -1.0(8) . . . . ?
C12B C9 C10 C11 177.4(5) . . . . ?
C12A C9 C10 C11 174.2(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
