# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_guacopo2_rt
_database_code_depnum_ccdc_archive 'CCDC 2153740'
loop_
_audit_author_name
_audit_author_address
'Anna Gagor'
;ILT SR PAS Wroclaw Poland
Poland
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2022-01-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Co H6 O6 P3, C H6 N3'
_chemical_formula_sum            'C H12 Co N3 O6 P3'
_chemical_formula_weight         313.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         CoP3O6NC3
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'
Co Co 0.3494 0.9721 '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           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.6597(4)
_cell_length_b                   13.0778(6)
_cell_length_c                   9.4000(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.623(5)
_cell_angle_gamma                90
_cell_volume                     1064.49(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3073
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3290
_cell_measurement_theta_min      2.8000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5023
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.331
_diffrn_reflns_theta_min         2.669
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 104.00   1.20    5.00    --   13.31-178.00  30.00   60
  2  ω    -25.00  29.00   1.20    5.00    --  -14.40 -99.00 -90.00   45
  3  ω    -46.00  63.20   1.20    5.00    --  -14.40  57.00  60.00   91
  4  ω    -19.00   5.00   1.20    5.00    --   13.31  57.00 150.00   20
  5  ω    -46.00  64.40   1.20    5.00    --  -14.40  37.00-150.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0179701000
_diffrn_orient_matrix_UB_12      0.0088257000
_diffrn_orient_matrix_UB_13      -0.0724265000
_diffrn_orient_matrix_UB_21      0.0758161000
_diffrn_orient_matrix_UB_22      -0.0188101000
_diffrn_orient_matrix_UB_23      0.0122455000
_diffrn_orient_matrix_UB_31      -0.0253144000
_diffrn_orient_matrix_UB_32      -0.0500848000
_diffrn_orient_matrix_UB_33      -0.0173200000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1246
_reflns_number_total             1379
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.331
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0231(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.095
_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)+(0.0288P)²+0.9483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0615
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5)
3.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2C,H2D)
;
_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
Co1 Co 0.750000 0.250000 0.750000 0.01406(12) Uani 1 2 d S . P . .
P2 P 0.66955(8) 0.000000 0.71476(7) 0.02274(17) Uani 1 2 d S T P . .
P1 P 0.500000 0.24489(5) 0.500000 0.02251(17) Uani 1 2 d S T P . .
P3 P 0.500000 0.16575(5) 1.000000 0.0306(2) Uani 1 2 d S T P . .
O1 O 0.60681(15) 0.30786(9) 0.59224(13) 0.0236(3) Uani 1 1 d . . . . .
O2 O 0.72969(15) 0.09797(9) 0.65324(13) 0.0233(3) Uani 1 1 d . . . . .
O3 O 0.55342(16) 0.22393(11) 0.87306(15) 0.0291(3) Uani 1 1 d . . . . .
N1 N 0.4714(3) 0.500000 0.6801(2) 0.0264(5) Uani 1 2 d S T P . .
H1A H 0.492170 0.556934 0.638745 0.032 Uiso 0.5 1 calc R U P . .
H1B H 0.495805 0.443066 0.640496 0.032 Uiso 0.5 1 calc R U P . .
N2 N 0.36404(19) 0.58786(13) 0.86568(17) 0.0314(4) Uani 1 1 d . . . . .
H2C H 0.315135 0.588087 0.944814 0.038 Uiso 1 1 calc R U . . .
H2D H 0.388640 0.644689 0.825864 0.038 Uiso 1 1 calc R U . . .
C1 C 0.4015(3) 0.500000 0.8051(3) 0.0216(5) Uani 1 2 d S T P . .
H1 H 0.577(3) 0.1832(18) 0.424(2) 0.041(7) Uiso 1 1 d . . . . .
H2A H 0.695(3) 0.000000 0.854(3) 0.032(8) Uiso 1 2 d S . P . .
H2B H 0.516(4) 0.000000 0.705(4) 0.050(10) Uiso 1 2 d S . P . .
H3 H 0.610(3) 0.102(2) 1.046(3) 0.059(8) Uiso 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
Co1 O1 2.0663(12) . ?
Co1 O1 2.0663(12) 7_656 ?
Co1 O2 2.1926(12) 7_656 ?
Co1 O2 2.1926(12) . ?
Co1 O3 2.0965(13) . ?
Co1 O3 2.0965(13) 7_656 ?
P2 O2 1.5013(12) 6 ?
P2 O2 1.5013(12) . ?
P2 H2A 1.32(3) . ?
P2 H2B 1.33(3) . ?
P1 O1 1.5060(13) . ?
P1 O1 1.5061(13) 2_656 ?
P1 H1 1.27(2) . ?
P1 H1 1.27(2) 2_656 ?
P3 O3 1.4929(13) . ?
P3 O3 1.4929(13) 2_657 ?
P3 H3 1.33(3) . ?
P3 H3 1.33(3) 2_657 ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.328(3) . ?
N2 H2C 0.8600 . ?
N2 H2D 0.8600 . ?
N2 C1 1.324(2) . ?

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 Co1 O1 180.00(5) . 7_656 ?
O1 Co1 O2 89.40(5) . . ?
O1 Co1 O2 90.60(5) 7_656 . ?
O1 Co1 O2 90.60(5) . 7_656 ?
O1 Co1 O2 89.40(5) 7_656 7_656 ?
O1 Co1 O3 88.34(5) . . ?
O1 Co1 O3 91.66(5) . 7_656 ?
O1 Co1 O3 91.66(5) 7_656 . ?
O1 Co1 O3 88.34(5) 7_656 7_656 ?
O2 Co1 O2 180.0 7_656 . ?
O3 Co1 O2 88.88(5) 7_656 . ?
O3 Co1 O2 88.89(5) . 7_656 ?
O3 Co1 O2 91.12(5) 7_656 7_656 ?
O3 Co1 O2 91.12(5) . . ?
O3 Co1 O3 180.00(8) . 7_656 ?
O2 P2 O2 117.18(10) 6 . ?
O2 P2 H2A 109.0(6) 6 . ?
O2 P2 H2A 109.0(6) . . ?
O2 P2 H2B 108.9(7) 6 . ?
O2 P2 H2B 108.9(7) . . ?
H2A P2 H2B 103(2) . . ?
O1 P1 O1 113.69(10) . 2_656 ?
O1 P1 H1 110.3(10) 2_656 2_656 ?
O1 P1 H1 110.3(10) . 2_656 ?
O1 P1 H1 110.3(10) 2_656 . ?
O1 P1 H1 110.3(10) . . ?
H1 P1 H1 101(2) . 2_656 ?
O3 P3 O3 118.71(12) 2_657 . ?
O3 P3 H3 106.5(11) . 2_657 ?
O3 P3 H3 110.5(11) . . ?
O3 P3 H3 106.5(11) 2_657 . ?
O3 P3 H3 110.5(11) 2_657 2_657 ?
H3 P3 H3 103(2) . 2_657 ?
P1 O1 Co1 124.95(7) . . ?
P2 O2 Co1 129.84(7) . . ?
P3 O3 Co1 141.67(9) . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H2C N2 H2D 120.0 . . ?
C1 N2 H2C 120.0 . . ?
C1 N2 H2D 120.0 . . ?
N2 C1 N1 119.77(12) 6_565 . ?
N2 C1 N1 119.77(12) . . ?
N2 C1 N2 120.4(2) . 6_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
O1 P1 O1 Co1 172.02(11) 2_656 . . . ?
O2 P2 O2 Co1 -154.10(4) 6 . . . ?
O3 P3 O3 Co1 116.39(16) 2_657 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.122
_oxdiff_exptl_absorpt_empirical_full_min 0.933
####################################################################### 
# 
# 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_imicopo2_rt
_database_code_depnum_ccdc_archive 'CCDC 2153742'
loop_
_audit_author_name
_audit_author_address
'Anna Gagor'
;ILT SR PAS Wroclaw Poland
Poland
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Co H6 O6 P3, C3 H5 N2'
_chemical_formula_sum            'C3 H11 Co N2 O6 P3'
_chemical_formula_weight         322.98
_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'
Co Co 0.3494 0.9721 '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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   13.2731(3)
_cell_length_b                   12.4955(3)
_cell_length_c                   13.2763(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2201.93(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9024
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.9320
_cell_measurement_theta_min      2.6910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33671
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         2.714
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  91.00   1.00   40.00    --   13.31  57.00-120.00  110
  2  ω    -78.00 -32.00   1.00   40.00    --   13.31 178.00 -60.00   46
  3  ω    -92.00  18.00   1.00   40.00    --  -14.40 -57.00 -60.00  110
  4  ω    -47.00  64.00   1.00   40.00    --  -14.40  57.00  90.00  111
  5  ω     35.00 106.00   1.00   40.00    --   13.31 178.00  90.00   71
  6  ω   -107.00 -35.00   1.00   40.00    --  -14.40-178.00  60.00   72
  7  ω    -92.00 -33.00   1.00   40.00    --  -14.40 -57.00  60.00   59
  8  ω    -47.00  64.00   1.00   40.00    --  -14.40  57.00 -90.00  111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0017418000
_diffrn_orient_matrix_UB_12      -0.0030675000
_diffrn_orient_matrix_UB_13      -0.0533256000
_diffrn_orient_matrix_UB_21      0.0117175000
_diffrn_orient_matrix_UB_22      -0.0552868000
_diffrn_orient_matrix_UB_23      0.0032038000
_diffrn_orient_matrix_UB_31      -0.0521183000
_diffrn_orient_matrix_UB_32      -0.0125385000
_diffrn_orient_matrix_UB_33      -0.0010517000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1900
_reflns_number_total             2259
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.296
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.072
_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)+(0.0240P)²+1.2094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0578
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1C), C2(H2C), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Co1 Co 0.69836(2) 0.73570(2) 0.49745(2) 0.01584(9) Uani 1 1 d . . . . .
P1 P 0.45324(4) 0.77919(5) 0.52314(5) 0.02451(14) Uani 1 1 d . . . . .
P2 P 0.75138(4) 0.76410(5) 0.73719(4) 0.02576(14) Uani 1 1 d . . . . .
P3 P 0.74143(5) 0.98571(5) 0.44747(5) 0.02932(15) Uani 1 1 d . . . . .
O2 O 0.54143(11) 0.72043(13) 0.48022(13) 0.0313(4) Uani 1 1 d . . . . .
O4 O 0.67975(12) 0.73361(13) 0.65550(11) 0.0327(4) Uani 1 1 d . . . . .
O3 O 0.70432(13) 0.77892(14) 0.83795(11) 0.0354(4) Uani 1 1 d . . . . .
O6 O 0.68096(12) 0.90153(13) 0.49990(13) 0.0358(4) Uani 1 1 d . . . . .
O5 O 0.79325(13) 1.06846(13) 0.50894(12) 0.0367(4) Uani 1 1 d . . . . .
O1 O 0.35302(13) 0.74217(17) 0.48754(15) 0.0479(5) Uani 1 1 d . . . . .
N1 N 0.46180(16) 0.42449(17) 0.69620(17) 0.0328(5) Uani 1 1 d . . . . .
N2 N 0.56145(16) 0.55733(17) 0.68880(16) 0.0345(5) Uani 1 1 d . . . . .
C1 C 0.44957(18) 0.4806(2) 0.78348(19) 0.0360(6) Uani 1 1 d . . . . .
H1C H 0.405927 0.464126 0.836047 0.043 Uiso 1 1 calc R U . . .
C2 C 0.52937(18) 0.4723(2) 0.64013(19) 0.0343(6) Uani 1 1 d . . . . .
H2C H 0.550902 0.450035 0.576865 0.041 Uiso 1 1 calc R U . . .
C3 C 0.51244(19) 0.5637(2) 0.77868(19) 0.0367(6) Uani 1 1 d . . . . .
H3 H 0.521165 0.616210 0.827578 0.044 Uiso 1 1 calc R U . . .
H1 H 0.430(2) 0.375(2) 0.681(2) 0.051(9) Uiso 1 1 d . . . . .
H2 H 0.609(2) 0.598(2) 0.669(2) 0.059(9) Uiso 1 1 d . . . . .
H1A H 0.4677(17) 0.881(2) 0.5091(16) 0.032(7) Uiso 1 1 d . . . . .
H1B H 0.4579(19) 0.777(2) 0.616(2) 0.057(9) Uiso 1 1 d . . . . .
H2A H 0.7972(18) 0.855(2) 0.708(2) 0.047(7) Uiso 1 1 d . . . . .
H2B H 0.825(2) 0.697(2) 0.742(2) 0.060(9) Uiso 1 1 d . . . . .
H3A H 0.8074(19) 0.941(2) 0.388(2) 0.050(8) Uiso 1 1 d . . . . .
H3B H 0.6816(19) 1.035(2) 0.383(2) 0.047(8) Uiso 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
Co1 O2 2.1041(15) . ?
Co1 O4 2.1129(15) . ?
Co1 O3 2.1270(15) 7_575 ?
Co1 O6 2.0852(16) . ?
Co1 O5 2.0983(16) 8_755 ?
Co1 O1 2.0809(17) 4_566 ?
P1 O2 1.4947(16) . ?
P1 O1 1.4856(18) . ?
P1 H1A 1.30(2) . ?
P1 H1B 1.24(3) . ?
P2 O4 1.4918(16) . ?
P2 O3 1.4880(16) . ?
P2 H2A 1.34(3) . ?
P2 H2B 1.29(3) . ?
P3 O6 1.4950(17) . ?
P3 O5 1.4860(17) . ?
P3 H3A 1.30(3) . ?
P3 H3B 1.32(3) . ?
N1 C1 1.364(3) . ?
N1 C2 1.310(3) . ?
N1 H1 0.77(3) . ?
N2 C2 1.314(3) . ?
N2 C3 1.361(3) . ?
N2 H2 0.85(3) . ?
C1 H1C 0.9300 . ?
C1 C3 1.334(4) . ?
C2 H2C 0.9300 . ?
C3 H3 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
O2 Co1 O4 89.49(6) . . ?
O2 Co1 O3 85.45(6) . 7_575 ?
O4 Co1 O3 172.74(6) . 7_575 ?
O6 Co1 O2 88.98(6) . . ?
O6 Co1 O4 89.07(7) . . ?
O6 Co1 O3 96.03(7) . 7_575 ?
O6 Co1 O5 173.95(6) . 8_755 ?
O5 Co1 O2 88.29(7) 8_755 . ?
O5 Co1 O4 85.51(6) 8_755 . ?
O5 Co1 O3 89.13(7) 8_755 7_575 ?
O1 Co1 O2 177.46(8) 4_566 . ?
O1 Co1 O4 91.25(7) 4_566 . ?
O1 Co1 O3 94.02(7) 4_566 7_575 ?
O1 Co1 O6 88.61(7) 4_566 . ?
O1 Co1 O5 94.19(8) 4_566 8_755 ?
O2 P1 H1A 108.1(10) . . ?
O2 P1 H1B 109.3(12) . . ?
O1 P1 O2 115.28(10) . . ?
O1 P1 H1A 113.0(10) . . ?
O1 P1 H1B 110.8(12) . . ?
H1A P1 H1B 99.1(16) . . ?
O4 P2 H2A 107.2(11) . . ?
O4 P2 H2B 110.4(12) . . ?
O3 P2 O4 114.70(10) . . ?
O3 P2 H2A 110.1(11) . . ?
O3 P2 H2B 111.0(12) . . ?
H2A P2 H2B 102.8(17) . . ?
O6 P3 H3A 109.9(12) . . ?
O6 P3 H3B 108.0(11) . . ?
O5 P3 O6 118.84(10) . . ?
O5 P3 H3A 108.5(12) . . ?
O5 P3 H3B 108.0(11) . . ?
H3A P3 H3B 102.2(17) . . ?
P1 O2 Co1 133.57(10) . . ?
P2 O4 Co1 130.12(9) . . ?
P2 O3 Co1 154.16(11) . 7_576 ?
P3 O6 Co1 129.23(10) . . ?
P3 O5 Co1 132.66(10) . 8_765 ?
P1 O1 Co1 144.24(12) . 4_466 ?
C1 N1 H1 125(2) . . ?
C2 N1 C1 109.2(2) . . ?
C2 N1 H1 126(2) . . ?
C2 N2 C3 108.9(2) . . ?
C2 N2 H2 124(2) . . ?
C3 N2 H2 126(2) . . ?
N1 C1 H1C 126.7 . . ?
C3 C1 N1 106.6(2) . . ?
C3 C1 H1C 126.7 . . ?
N1 C2 N2 108.1(2) . . ?
N1 C2 H2C 125.9 . . ?
N2 C2 H2C 125.9 . . ?
N2 C3 H3 126.4 . . ?
C1 C3 N2 107.2(2) . . ?
C1 C3 H3 126.4 . . ?

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
C1 H1C O6 0.93 2.59 3.500(3) 167.6 3_646 yes
C2 H2C O2 0.93 2.57 3.039(3) 111.6 5_666 yes
N1 H1 O2 0.77(3) 2.48(3) 2.961(3) 122(3) 5_666 yes
N1 H1 O3 0.77(3) 2.17(3) 2.894(3) 157(3) 3_646 yes
N2 H2 O4 0.85(3) 1.95(3) 2.741(3) 154(3) . yes
N2 H2 O5 0.85(3) 2.51(3) 3.073(3) 124(3) 8_755 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
O2 P1 O1 Co1 177.39(19) . . . 4_466 ?
O4 P2 O3 Co1 139.7(2) . . . 7_576 ?
O3 P2 O4 Co1 165.00(12) . . . . ?
O6 P3 O5 Co1 -132.62(13) . . . 8_765 ?
O5 P3 O6 Co1 -120.44(14) . . . . ?
O1 P1 O2 Co1 178.56(13) . . . . ?
N1 C1 C3 N2 0.3(3) . . . . ?
C1 N1 C2 N2 0.3(3) . . . . ?
C2 N1 C1 C3 -0.4(3) . . . . ?
C2 N2 C3 C1 -0.1(3) . . . . ?
C3 N2 C2 N1 -0.1(3) . . . . ?

_olex2_date_sample_data_collection 2020-10-20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.074
_oxdiff_exptl_absorpt_empirical_full_min 0.950
####################################################################### 
# 
# 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_gua_cdpo2_1792d
_database_code_depnum_ccdc_archive 'CCDC 2153743'
loop_
_audit_author_name
_audit_author_address
'Anna Gagor'
;ILT SR PAS Wroclaw Poland
Poland
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2022-01-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd1 H6 O6 P3, C1 H6 N3'
_chemical_formula_sum            'C H12 Cd N3 O6 P3'
_chemical_formula_weight         367.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         N3C1P3O12H6Cd
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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   9.2500(2)
_cell_length_b                   9.2500(2)
_cell_length_c                   23.0532(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1708.23(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    7508
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1170
_cell_measurement_theta_min      3.0610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11397
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.525
_diffrn_reflns_theta_min         3.097
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  71.00   1.00    2.60    --   13.31 -19.00  90.00  142
  2  ω    -25.00  30.00   1.00    2.60    --  -14.40 -99.00 -90.00   55
  3  ω    -47.00  64.00   1.00    2.60    --  -14.40  57.00 -60.00  111
  4  ω    -92.00  18.00   1.00    2.60    --  -14.40 -57.00  30.00  110
  5  ω     35.00 106.00   1.00    2.60    --   13.31 178.00 150.00   71
  6  ω    -25.00  57.00   1.00    2.60    --   13.31 -99.00-180.00   82
  7  ω    -25.00  57.00   1.00    2.60    --   13.31 -99.00  60.00   82
  8  ω   -105.00 -32.00   1.00    2.60    --  -14.40 178.00  90.00   73
  9  ω    -25.00   2.00   1.00    2.60    --  -14.40 -99.00  90.00   27
 10  ω    -94.00  17.00   1.00    2.60    --  -14.40 -37.00 150.00  111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0113905333
_diffrn_orient_matrix_UB_12      0.0436578667
_diffrn_orient_matrix_UB_13      0.0264399667
_diffrn_orient_matrix_UB_21      0.0861360000
_diffrn_orient_matrix_UB_22      0.0511470000
_diffrn_orient_matrix_UB_23      -0.0063455000
_diffrn_orient_matrix_UB_31      -0.0170498667
_diffrn_orient_matrix_UB_32      0.0576076667
_diffrn_orient_matrix_UB_33      -0.0144025333
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                494
_reflns_number_total             523
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0171(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0184
_refine_ls_restrained_S_all      1.076
_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)+(0.0250P)²+4.0349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5)
3.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_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 0.666667 0.333333 0.333333 0.01482(16) Uani 1 6 d S T P . .
P1 P 0.80162(8) 0.666667 0.416667 0.0300(2) Uani 1 2 d S T P . .
O1 O 0.64573(16) 0.52745(16) 0.38958(6) 0.0267(3) Uani 1 1 d . . . . .
N1 N 0.333333 0.5240(3) 0.416667 0.0517(9) Uani 1 2 d S T P . .
H1A H 0.240360 0.431050 0.416668 0.062 Uiso 0.5 1 calc R U P . .
H1B H 0.426306 0.524023 0.416665 0.062 Uiso 0.5 1 calc R U P . .
C1 C 0.333333 0.666667 0.416667 0.0371(14) Uani 1 6 d S T P . .
H1 H 0.920(4) 0.723(4) 0.3784(12) 0.052(8) Uiso 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 2.3001(12) 3_665 ?
Cd1 O1 2.3001(12) . ?
Cd1 O1 2.3001(12) 2_655 ?
Cd1 O1 2.3002(12) 31_655 ?
Cd1 O1 2.3002(13) 32 ?
Cd1 O1 2.3002(12) 33_545 ?
P1 O1 1.5068(13) . ?
P1 O1 1.5069(13) 11_565 ?
P1 H1 1.29(3) . ?
P1 H1 1.29(3) 11_565 ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.319(2) . ?

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 88.67(5) 3_665 31_655 ?
O1 Cd1 O1 180.0 32 2_655 ?
O1 Cd1 O1 88.67(5) 32 . ?
O1 Cd1 O1 88.66(5) 3_665 32 ?
O1 Cd1 O1 91.34(5) 3_665 . ?
O1 Cd1 O1 91.33(5) 31_655 32 ?
O1 Cd1 O1 88.66(5) 31_655 2_655 ?
O1 Cd1 O1 180.0 3_665 33_545 ?
O1 Cd1 O1 88.66(5) 33_545 2_655 ?
O1 Cd1 O1 91.33(5) 31_655 33_545 ?
O1 Cd1 O1 180.00(6) 31_655 . ?
O1 Cd1 O1 91.34(5) 32 33_545 ?
O1 Cd1 O1 91.34(5) 2_655 . ?
O1 Cd1 O1 91.34(5) 3_665 2_655 ?
O1 Cd1 O1 88.67(5) 33_545 . ?
O1 P1 O1 116.04(11) 11_565 . ?
O1 P1 H1 108.5(13) 11_565 11_565 ?
O1 P1 H1 111.3(14) . 11_565 ?
O1 P1 H1 111.3(13) 11_565 . ?
O1 P1 H1 108.5(13) . . ?
H1 P1 H1 100(3) . 11_565 ?
P1 O1 Cd1 118.86(7) . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
N1 C1 N1 120.001(2) 3_565 . ?
N1 C1 N1 119.999(1) 2_665 . ?
N1 C1 N1 120.000(1) 3_565 2_665 ?

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
O1 P1 O1 Cd1 169.37(10) 11_565 . . . ?

_olex2_date_sample_data_collection 2020-07-16
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.095
_oxdiff_exptl_absorpt_empirical_full_min 0.931
####################################################################### 
# 
# 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_ImCdPO2H2-rt
_database_code_depnum_ccdc_archive 'CCDC 2153744'
loop_
_audit_author_name
_audit_author_address
'Anna Gagor'
;ILT SR PAS Wroclaw Poland
Poland
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd2 H12 O12 P6, 2(C3 H5 N2)'
_chemical_formula_sum            'C6 H22 Cd2 N4 O12 P6'
_chemical_formula_weight         752.89
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8832(3)
_cell_length_b                   12.8778(3)
_cell_length_c                   18.6407(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.082(3)
_cell_angle_gamma                90
_cell_volume                     2370.91(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8346
_cell_measurement_temperature    297.5(8)
_cell_measurement_theta_min      3.2970
_cell_measurement_theta_max      29.1320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18612
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.5(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.599
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0455515000
_diffrn_orient_matrix_UB_12      -0.0348001000
_diffrn_orient_matrix_UB_13      -0.0160696000
_diffrn_orient_matrix_UB_21      -0.0287387000
_diffrn_orient_matrix_UB_22      -0.0419465000
_diffrn_orient_matrix_UB_23      0.0188595000
_diffrn_orient_matrix_UB_31      -0.0474866000
_diffrn_orient_matrix_UB_32      -0.0080050000
_diffrn_orient_matrix_UB_33      -0.0289122000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3609
_reflns_number_total             4207
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.736
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00172(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.032
_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)+(0.0237P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H,H,H,H,H,H,H,H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N8(H8), N6(H6), N3(H3), N1(H1), C2(H2), C9(H9), C7(H7), C10(H10), C4(H4),
 C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.29840(2) 0.23358(2) 0.60661(2) 0.01973(8) Uani 1 1 d . . . . .
Cd2 Cd 0.21324(2) 0.75244(2) 0.64842(2) 0.01936(7) Uani 1 1 d . . . . .
P1 P 0.47913(8) 0.26642(6) 0.76414(4) 0.0257(2) Uani 1 1 d . . . . .
P2 P 0.15148(9) -0.00272(6) 0.58760(5) 0.0302(2) Uani 1 1 d . . . . .
P3 P 0.00954(9) 0.28496(7) 0.49883(5) 0.0311(2) Uani 1 1 d . . . . .
P4 P 0.25064(9) 0.49705(6) 0.62178(5) 0.0351(2) Uani 1 1 d . . . . .
P5 P 0.58977(9) 0.26386(7) 0.50653(5) 0.0329(2) Uani 1 1 d . . . . .
P6 P 0.00303(11) 0.27504(8) 0.71358(5) 0.0420(3) Uani 1 1 d . . . . .
O2 O 0.4591(2) 0.20413(17) 0.69686(11) 0.0366(6) Uani 1 1 d . . . . .
O1 O 0.6143(2) 0.31616(16) 0.77811(12) 0.0350(6) Uani 1 1 d . . . . .
O3 O 0.1264(2) -0.08475(16) 0.64232(12) 0.0388(6) Uani 1 1 d . . . . .
O5 O -0.0349(2) 0.30809(19) 0.42307(11) 0.0398(6) Uani 1 1 d . . . . .
O9 O 0.6710(2) 0.21036(19) 0.45208(13) 0.0450(6) Uani 1 1 d . . . . .
O7 O 0.3075(2) 0.59295(15) 0.65460(12) 0.0374(6) Uani 1 1 d . . . . .
O4 O 0.2768(2) 0.05996(16) 0.59610(13) 0.0424(6) Uani 1 1 d . . . . .
O11 O -0.0732(2) 0.20672(18) 0.76208(12) 0.0396(6) Uani 1 1 d . . . . .
N8 N 0.6625(3) -0.0865(2) 0.58386(14) 0.0357(7) Uani 1 1 d . . . . .
H8 H 0.654443 -0.136339 0.553268 0.043 Uiso 1 1 calc R U . . .
O8 O 0.3403(2) 0.40436(16) 0.61923(14) 0.0497(7) Uani 1 1 d . . . . .
N6 N 0.6147(3) 0.0417(2) 0.64938(16) 0.0410(7) Uani 1 1 d . . . . .
H6 H 0.570026 0.090365 0.669366 0.049 Uiso 1 1 calc R U . . .
O10 O 0.4539(2) 0.2196(2) 0.51932(12) 0.0432(7) Uani 1 1 d . . . . .
N3 N 0.8290(3) 0.5929(2) 0.64838(16) 0.0392(7) Uani 1 1 d . . . . .
H3 H 0.893303 0.635028 0.638635 0.047 Uiso 1 1 calc R U . . .
N1 N 0.7085(3) 0.4854(2) 0.70435(16) 0.0394(7) Uani 1 1 d . . . . .
H1 H 0.680322 0.444991 0.737358 0.047 Uiso 1 1 calc R U . . .
O12 O 0.1189(3) 0.2323(2) 0.67810(17) 0.0684(9) Uani 1 1 d . . . . .
O6 O 0.1541(3) 0.2567(2) 0.50995(14) 0.0684(9) Uani 1 1 d . . . . .
C2 C 0.8181(4) 0.5425(3) 0.7090(2) 0.0418(9) Uani 1 1 d . . . . .
H2 H 0.877977 0.546511 0.748504 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7784(3) -0.0601(3) 0.62096(19) 0.0400(9) Uani 1 1 d . . . . .
H9 H 0.862328 -0.092265 0.618276 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5655(3) -0.0241(3) 0.60210(19) 0.0395(9) Uani 1 1 d . . . . .
H7 H 0.476363 -0.026276 0.584372 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7481(4) 0.0207(3) 0.6619(2) 0.0439(9) Uani 1 1 d . . . . .
H10 H 0.807245 0.056126 0.693181 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7226(4) 0.5679(3) 0.60336(19) 0.0430(9) Uani 1 1 d . . . . .
H4 H 0.705992 0.592740 0.557031 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6463(3) 0.5005(3) 0.6388(2) 0.0423(9) Uani 1 1 d . . . . .
H5 H 0.566094 0.469905 0.621828 0.051 Uiso 1 1 calc R U . . .
H1A H 0.389(3) 0.339(2) 0.7624(17) 0.051 Uiso 1 1 d . U . . .
H1B H 0.456(3) 0.211(3) 0.8176(18) 0.051 Uiso 1 1 d . U . . .
H6A H 0.032(3) 0.365(2) 0.7450(17) 0.051 Uiso 1 1 d . U . . .
H6B H -0.076(3) 0.325(3) 0.6682(17) 0.051 Uiso 1 1 d . U . . .
H5A H 0.579(3) 0.364(3) 0.4942(16) 0.051 Uiso 1 1 d . U . . .
H5B H 0.657(3) 0.270(2) 0.5685(18) 0.051 Uiso 1 1 d . U . . .
H2A H 0.045(3) 0.061(2) 0.5870(16) 0.051 Uiso 1 1 d . U . . .
H2B H 0.150(3) -0.045(2) 0.5223(17) 0.051 Uiso 1 1 d . U . . .
H3A H -0.067(3) 0.214(3) 0.5269(17) 0.051 Uiso 1 1 d . U . . .
H3B H -0.017(3) 0.361(3) 0.5367(17) 0.051 Uiso 1 1 d . U . . .
H4A H 0.135(3) 0.475(2) 0.6495(17) 0.051 Uiso 1 1 d . U . . .
H4B H 0.202(3) 0.517(2) 0.5522(17) 0.051 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
Cd1 O2 2.303(2) . ?
Cd1 O4 2.254(2) . ?
Cd1 O8 2.249(2) . ?
Cd1 O10 2.286(2) . ?
Cd1 O12 2.257(3) . ?
Cd1 O6 2.277(2) . ?
Cd2 O1 2.299(2) 2_656 ?
Cd2 O3 2.267(2) 1_565 ?
Cd2 O5 2.307(2) 3_566 ?
Cd2 O9 2.281(2) 3_666 ?
Cd2 O7 2.257(2) . ?
Cd2 O11 2.283(2) 2_556 ?
P1 O2 1.496(2) . ?
P1 O1 1.496(2) . ?
P1 H1A 1.29(3) . ?
P1 H1B 1.25(3) . ?
P2 O3 1.495(2) . ?
P2 O4 1.482(2) . ?
P2 H2A 1.34(3) . ?
P2 H2B 1.33(3) . ?
P3 O5 1.494(2) . ?
P3 O6 1.481(3) . ?
P3 H3A 1.31(3) . ?
P3 H3B 1.24(3) . ?
P4 O7 1.480(2) . ?
P4 O8 1.488(2) . ?
P4 H4A 1.30(3) . ?
P4 H4B 1.39(3) . ?
P5 O9 1.486(2) . ?
P5 O10 1.486(2) . ?
P5 H5A 1.31(3) . ?
P5 H5B 1.32(3) . ?
P6 O11 1.486(2) . ?
P6 O12 1.452(3) . ?
P6 H6A 1.33(3) . ?
P6 H6B 1.30(3) . ?
N8 H8 0.8600 . ?
N8 C9 1.359(4) . ?
N8 C7 1.305(4) . ?
N6 H6 0.8600 . ?
N6 C7 1.304(4) . ?
N6 C10 1.358(4) . ?
N3 H3 0.8600 . ?
N3 C2 1.310(4) . ?
N3 C4 1.361(4) . ?
N1 H1 0.8600 . ?
N1 C2 1.309(4) . ?
N1 C5 1.362(4) . ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.331(5) . ?
C7 H7 0.9300 . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.339(4) . ?
C5 H5 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
O4 Cd1 O2 87.75(8) . . ?
O4 Cd1 O10 85.64(8) . . ?
O4 Cd1 O12 88.28(9) . . ?
O4 Cd1 O6 90.38(10) . . ?
O8 Cd1 O2 88.01(9) . . ?
O8 Cd1 O4 174.75(8) . . ?
O8 Cd1 O10 91.46(9) . . ?
O8 Cd1 O12 95.23(9) . . ?
O8 Cd1 O6 93.57(10) . . ?
O10 Cd1 O2 92.48(8) . . ?
O12 Cd1 O2 95.94(10) . . ?
O12 Cd1 O10 169.41(10) . . ?
O12 Cd1 O6 89.14(11) . . ?
O6 Cd1 O2 174.52(9) . . ?
O6 Cd1 O10 82.24(9) . . ?
O1 Cd2 O5 177.98(8) 2_656 3_566 ?
O3 Cd2 O1 88.33(8) 1_565 2_656 ?
O3 Cd2 O5 90.21(9) 1_565 3_566 ?
O3 Cd2 O9 87.98(8) 1_565 3_666 ?
O3 Cd2 O11 92.11(8) 1_565 2_556 ?
O9 Cd2 O1 91.80(9) 3_666 2_656 ?
O9 Cd2 O5 89.54(8) 3_666 3_566 ?
O9 Cd2 O11 171.74(9) 3_666 2_556 ?
O7 Cd2 O1 89.92(7) . 2_656 ?
O7 Cd2 O3 177.85(8) . 1_565 ?
O7 Cd2 O5 91.58(8) . 3_566 ?
O7 Cd2 O9 90.84(9) . 3_666 ?
O7 Cd2 O11 89.32(8) . 2_556 ?
O11 Cd2 O1 96.46(9) 2_556 2_656 ?
O11 Cd2 O5 82.20(8) 2_556 3_566 ?
O2 P1 O1 117.76(14) . . ?
O2 P1 H1A 107.2(14) . . ?
O2 P1 H1B 109.9(15) . . ?
O1 P1 H1A 107.9(14) . . ?
O1 P1 H1B 107.0(15) . . ?
H1A P1 H1B 106(2) . . ?
O3 P2 H2A 106.8(13) . . ?
O3 P2 H2B 109.6(14) . . ?
O4 P2 O3 118.06(15) . . ?
O4 P2 H2A 108.8(13) . . ?
O4 P2 H2B 107.7(13) . . ?
H2A P2 H2B 105.1(19) . . ?
O5 P3 H3A 111.3(14) . . ?
O5 P3 H3B 108.7(14) . . ?
O6 P3 O5 115.47(15) . . ?
O6 P3 H3A 110.0(14) . . ?
O6 P3 H3B 109.7(15) . . ?
H3A P3 H3B 100.6(19) . . ?
O7 P4 O8 117.70(13) . . ?
O7 P4 H4A 110.0(14) . . ?
O7 P4 H4B 110.0(13) . . ?
O8 P4 H4A 111.8(14) . . ?
O8 P4 H4B 108.0(13) . . ?
H4A P4 H4B 97.5(18) . . ?
O9 P5 H5A 112.1(13) . . ?
O9 P5 H5B 110.9(14) . . ?
O10 P5 O9 116.47(14) . . ?
O10 P5 H5A 109.8(14) . . ?
O10 P5 H5B 108.2(14) . . ?
H5A P5 H5B 97.7(18) . . ?
O11 P6 H6A 110.9(14) . . ?
O11 P6 H6B 112.4(14) . . ?
O12 P6 O11 118.58(16) . . ?
O12 P6 H6A 111.6(14) . . ?
O12 P6 H6B 110.9(14) . . ?
H6A P6 H6B 88.4(19) . . ?
P1 O2 Cd1 126.23(12) . . ?
P1 O1 Cd2 126.09(12) . 2_646 ?
P2 O3 Cd2 128.02(13) . 1_545 ?
P3 O5 Cd2 132.15(13) . 3_566 ?
P5 O9 Cd2 139.73(15) . 3_666 ?
P4 O7 Cd2 126.03(12) . . ?
P2 O4 Cd1 128.73(13) . . ?
P6 O11 Cd2 128.75(14) . 2_546 ?
C9 N8 H8 125.5 . . ?
C7 N8 H8 125.5 . . ?
C7 N8 C9 109.1(3) . . ?
P4 O8 Cd1 132.87(14) . . ?
C7 N6 H6 125.6 . . ?
C7 N6 C10 108.9(3) . . ?
C10 N6 H6 125.6 . . ?
P5 O10 Cd1 135.98(14) . . ?
C2 N3 H3 125.4 . . ?
C2 N3 C4 109.1(3) . . ?
C4 N3 H3 125.4 . . ?
C2 N1 H1 125.5 . . ?
C2 N1 C5 108.9(3) . . ?
C5 N1 H1 125.5 . . ?
P6 O12 Cd1 156.37(17) . . ?
P3 O6 Cd1 135.73(18) . . ?
N3 C2 H2 125.8 . . ?
N1 C2 N3 108.4(3) . . ?
N1 C2 H2 125.8 . . ?
N8 C9 H9 126.7 . . ?
C10 C9 N8 106.5(3) . . ?
C10 C9 H9 126.7 . . ?
N8 C7 H7 125.8 . . ?
N6 C7 N8 108.4(3) . . ?
N6 C7 H7 125.8 . . ?
N6 C10 H10 126.5 . . ?
C9 C10 N6 107.1(3) . . ?
C9 C10 H10 126.5 . . ?
N3 C4 H4 126.7 . . ?
C5 C4 N3 106.6(3) . . ?
C5 C4 H4 126.7 . . ?
N1 C5 H5 126.5 . . ?
C4 C5 N1 106.9(3) . . ?
C4 C5 H5 126.5 . . ?

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
N8 H8 O10 0.86 2.01 2.793(3) 151.7 3_656 yes
N6 H6 O2 0.86 1.91 2.762(3) 169.8 . yes
N3 H3 O5 0.86 1.98 2.781(3) 153.8 3_666 yes
N1 H1 O1 0.86 1.95 2.757(3) 156.5 . yes
C7 H7 O4 0.93 2.28 3.050(4) 139.7 . yes
C5 H5 O8 0.93 2.39 3.276(4) 160.4 . 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
O2 P1 O1 Cd2 -98.57(18) . . . 2_646 ?
O1 P1 O2 Cd1 -121.16(16) . . . . ?
O3 P2 O4 Cd1 -122.00(17) . . . . ?
O5 P3 O6 Cd1 170.06(19) . . . . ?
O9 P5 O10 Cd1 163.41(19) . . . . ?
O7 P4 O8 Cd1 159.74(17) . . . . ?
O4 P2 O3 Cd2 -81.3(2) . . . 1_545 ?
O11 P6 O12 Cd1 -179.0(5) . . . . ?
N8 C9 C10 N6 0.4(4) . . . . ?
O8 P4 O7 Cd2 167.92(15) . . . . ?
O10 P5 O9 Cd2 127.9(2) . . . 3_666 ?
N3 C4 C5 N1 -0.4(4) . . . . ?
O12 P6 O11 Cd2 159.3(2) . . . 2_546 ?
O6 P3 O5 Cd2 129.1(2) . . . 3_566 ?
C2 N3 C4 C5 0.1(4) . . . . ?
C2 N1 C5 C4 0.6(4) . . . . ?
C9 N8 C7 N6 0.2(4) . . . . ?
C7 N8 C9 C10 -0.4(4) . . . . ?
C7 N6 C10 C9 -0.2(4) . . . . ?
C10 N6 C7 N8 0.0(4) . . . . ?
C4 N3 C2 N1 0.3(4) . . . . ?
C5 N1 C2 N3 -0.6(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_aea2
_database_code_depnum_ccdc_archive 'CCDC 2153741'
loop_
_audit_author_name
_audit_author_address
'Anna Gagor'
;ILT SR PAS Wroclaw Poland
Poland
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd2 H12 O12 P6, 2(C4 H10 N)'
_chemical_formula_sum            'C8 H32 Cd2 N2 O12 P6'
_chemical_formula_weight         758.97
_chemical_absolute_configuration ?
_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           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
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'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   12.85650(10)
_cell_length_b                   13.9166(2)
_cell_length_c                   13.6699(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2445.80(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    295.00(10)
_cell_measurement_reflns_used    37459
_cell_measurement_theta_min      3.2990
_cell_measurement_theta_max      29.3670
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_T_min  0.85672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.918
_oxdiff_exptl_absorpt_empirical_full_max 1.180
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0080
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51641
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.572
_diffrn_reflns_theta_min         2.621
_diffrn_ambient_temperature      295.00(10)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                3227
_reflns_number_total             3297
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.606
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3297
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0158
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+1.3691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0418
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62(2)
 0.38(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All O(H,H,H,H,H,H) groups
3.a Everything fixed:
 H3A, H3B
3.b Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), N1(H1E,H1F), C4(H4A,H4B), C2(H2A,H2B), C3(H3C,H3D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.24014(2) 0.54539(2) 0.58983(2) 0.01704(6) Uani 1 1 d . . . . .
P4 P 0.000000 0.500000 0.68995(9) 0.02529(19) Uani 1 2 d S T P . .
P2 P 0.500000 0.500000 0.59083(11) 0.02413(16) Uani 1 2 d S T P . .
P3 P 0.24325(13) 0.54845(7) 0.3437(2) 0.0385(2) Uani 1 1 d . . . . .
P1 P 0.25454(6) 0.79931(5) 0.63325(9) 0.02731(19) Uani 1 1 d . . . . .
O6 O 0.30451(16) 0.88394(12) 0.5854(3) 0.0376(5) Uani 1 1 d . . . . .
O1 O 0.2659(2) 0.70565(14) 0.5843(7) 0.0569(9) Uani 1 1 d . . . . .
O2 O 0.40176(17) 0.51179(19) 0.53444(16) 0.0366(5) Uani 1 1 d . . . . .
C1 C 0.5073(3) 0.7592(2) 0.4899(3) 0.0393(8) Uani 1 1 d . . . . .
H1C H 0.559317 0.764498 0.540947 0.047 Uiso 1 1 calc R U . . .
H1D H 0.448871 0.722377 0.514686 0.047 Uiso 1 1 calc R U . . .
N1 N 0.4728(2) 0.85606(18) 0.4569(2) 0.0288(5) Uani 1 1 d . . . . .
H1E H 0.421281 0.877661 0.494428 0.035 Uiso 1 1 calc R U . . .
H1F H 0.525272 0.897728 0.459431 0.035 Uiso 1 1 calc R U . . .
O3 O 0.17303(19) 0.54917(15) 0.43094(16) 0.0296(5) Uani 1 1 d . . . . .
C4 C 0.4371(4) 0.8428(3) 0.3551(3) 0.0520(11) Uani 1 1 d . . . . .
H4A H 0.447090 0.901294 0.317602 0.062 Uiso 1 1 calc R U . . .
H4B H 0.363883 0.825927 0.353586 0.062 Uiso 1 1 calc R U . . .
O4 O 0.07163(18) 0.56481(18) 0.63494(18) 0.0351(5) Uani 1 1 d . . . . .
C2 C 0.5516(4) 0.7131(3) 0.4016(3) 0.0542(11) Uani 1 1 d . . . . .
H2A H 0.535654 0.644928 0.401033 0.065 Uiso 1 1 calc R U . . .
H2B H 0.626542 0.720907 0.400255 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5020(3) 0.7628(3) 0.3142(3) 0.0490(10) Uani 1 1 d . . . . .
H3C H 0.555134 0.788051 0.270843 0.059 Uiso 1 1 calc R U . . .
H3D H 0.459023 0.718066 0.277772 0.059 Uiso 1 1 calc R U . . .
O5 O 0.1972(2) 0.5339(2) 0.2460(2) 0.0486(7) Uani 1 1 d . . . . .
H1A H 0.297(4) 0.778(3) 0.725(3) 0.058 Uiso 1 1 d . U . . .
H1B H 0.148(4) 0.823(3) 0.647(3) 0.058 Uiso 1 1 d . U . . .
H4 H -0.061(5) 0.554(3) 0.744(4) 0.058 Uiso 1 1 d . U . . .
H2 H 0.522(4) 0.577(4) 0.651(3) 0.058 Uiso 1 1 d . U . . .
H3A H 0.321300 0.636900 0.341100 0.058 Uiso 1 1 d . U . . .
H3B H 0.308100 0.461200 0.349700 0.058 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
Cd1 O6 2.3198(17) 4_545 ?
Cd1 O1 2.256(2) . ?
Cd1 O2 2.260(2) . ?
Cd1 O3 2.338(2) . ?
Cd1 O4 2.269(2) . ?
Cd1 O5 2.287(3) 8_545 ?
P4 O4 1.492(2) 2_565 ?
P4 O4 1.492(2) . ?
P4 H4 1.32(5) 2_565 ?
P4 H4 1.32(5) . ?
P2 O2 1.489(2) 2_665 ?
P2 O2 1.489(2) . ?
P2 H2 1.38(5) . ?
P3 O3 1.496(3) . ?
P3 O5 1.476(4) . ?
P3 H3A 1.5885 . ?
P3 H3B 1.4752 . ?
P1 O6 1.493(2) . ?
P1 O1 1.473(5) . ?
P1 H1A 1.40(5) . ?
P1 H1B 1.42(5) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 N1 1.489(4) . ?
C1 C2 1.480(5) . ?
N1 H1E 0.8900 . ?
N1 H1F 0.8900 . ?
N1 C4 1.478(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.501(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.521(6) . ?
C3 H3C 0.9700 . ?
C3 H3D 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
O6 Cd1 O3 84.61(10) 4_545 . ?
O1 Cd1 O6 173.19(17) . 4_545 ?
O1 Cd1 O2 93.34(11) . . ?
O1 Cd1 O3 90.0(2) . . ?
O1 Cd1 O4 91.81(10) . . ?
O1 Cd1 O5 92.8(2) . 8_545 ?
O2 Cd1 O6 91.05(9) . 4_545 ?
O2 Cd1 O3 91.87(8) . . ?
O2 Cd1 O4 173.48(9) . . ?
O2 Cd1 O5 88.52(9) . 8_545 ?
O4 Cd1 O6 83.47(9) . 4_545 ?
O4 Cd1 O3 84.11(8) . . ?
O4 Cd1 O5 95.24(10) . 8_545 ?
O5 Cd1 O6 92.51(11) 8_545 4_545 ?
O5 Cd1 O3 177.10(9) 8_545 . ?
O4 P4 O4 119.5(2) . 2_565 ?
O4 P4 H4 108(2) 2_565 2_565 ?
O4 P4 H4 105(2) . 2_565 ?
O4 P4 H4 108(2) . . ?
O4 P4 H4 105(2) 2_565 . ?
H4 P4 H4 111(5) . 2_565 ?
O2 P2 O2 117.63(19) 2_665 . ?
O2 P2 H2 103(2) 2_665 . ?
O2 P2 H2 113(2) . . ?
O3 P3 H3A 113.2 . . ?
O3 P3 H3B 107.6 . . ?
O5 P3 O3 118.71(18) . . ?
O5 P3 H3A 109.9 . . ?
O5 P3 H3B 99.4 . . ?
H3A P3 H3B 106.4 . . ?
O6 P1 H1A 113(2) . . ?
O6 P1 H1B 106.7(18) . . ?
O1 P1 O6 117.1(3) . . ?
O1 P1 H1A 100.6(18) . . ?
O1 P1 H1B 111.1(18) . . ?
H1A P1 H1B 108(3) . . ?
P1 O6 Cd1 130.25(14) . 4 ?
P1 O1 Cd1 147.7(5) . . ?
P2 O2 Cd1 128.99(13) . . ?
H1C C1 H1D 108.8 . . ?
N1 C1 H1C 110.7 . . ?
N1 C1 H1D 110.7 . . ?
C2 C1 H1C 110.7 . . ?
C2 C1 H1D 110.7 . . ?
C2 C1 N1 105.1(3) . . ?
C1 N1 H1E 110.7 . . ?
C1 N1 H1F 110.7 . . ?
H1E N1 H1F 108.8 . . ?
C4 N1 C1 105.3(3) . . ?
C4 N1 H1E 110.7 . . ?
C4 N1 H1F 110.7 . . ?
P3 O3 Cd1 121.18(16) . . ?
N1 C4 H4A 110.6 . . ?
N1 C4 H4B 110.6 . . ?
N1 C4 C3 105.7(3) . . ?
H4A C4 H4B 108.7 . . ?
C3 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
P4 O4 Cd1 130.86(14) . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
C1 C2 C3 106.4(3) . . ?
H2A C2 H2B 108.6 . . ?
C3 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
C4 C3 C2 106.2(3) . . ?
C4 C3 H3C 110.5 . . ?
C4 C3 H3D 110.5 . . ?
C2 C3 H3C 110.5 . . ?
C2 C3 H3D 110.5 . . ?
H3C C3 H3D 108.7 . . ?
P3 O5 Cd1 133.94(19) . 8_544 ?

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
O6 P1 O1 Cd1 173.2(5) . . . . ?
O1 P1 O6 Cd1 151.9(3) . . . 4 ?
O2 P2 O2 Cd1 -173.6(2) 2_665 . . . ?
C1 N1 C4 C3 -30.9(5) . . . . ?
C1 C2 C3 C4 5.0(5) . . . . ?
N1 C1 C2 C3 -23.8(4) . . . . ?
N1 C4 C3 C2 15.9(5) . . . . ?
O3 P3 O5 Cd1 170.51(19) . . . 8_544 ?
O4 P4 O4 Cd1 -95.08(19) 2_565 . . . ?
C2 C1 N1 C4 34.1(4) . . . . ?
O5 P3 O3 Cd1 169.45(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62(2)
2 0.38(2)

