# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_mx-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2177125'
loop_
_audit_author_name
_audit_author_address
'Xue Min'
;Wuhan Textile University
China
;
_audit_update_record             
;
2022-06-06 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H11 Cd1.5 N2 O9 P2, H2 O'
_chemical_formula_sum            'C5 H13 Cd1.50 N2 O10 P2'
_chemical_formula_weight         491.71
_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.1177(3)
_cell_length_b                   9.8637(7)
_cell_length_c                   12.9604(9)
_cell_angle_alpha                89.108(6)
_cell_angle_beta                 85.440(6)
_cell_angle_gamma                75.799(6)
_cell_volume                     632.23(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2672
_cell_measurement_temperature    273
_cell_measurement_theta_max      29.0110
_cell_measurement_theta_min      4.1170
_shelx_estimated_absorpt_T_max   0.599
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.872
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3625
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.799
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0353
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  53.00   1.00    7.19    --  -15.92  37.00 -90.00   88
  2  ω    -10.00  42.00   1.00    7.19    --   16.85  77.00  90.00   52
  3  ω    -10.00  42.00   1.00    7.19    --   16.85  77.00-180.00   52
  4  ω    -10.00  42.00   1.00    7.19    --   16.85  77.00   0.00   52
  5  ω    -50.00   7.00   1.00    7.19    --   16.85 -57.00  60.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0654953000
_diffrn_orient_matrix_UB_12      0.0374596000
_diffrn_orient_matrix_UB_13      0.0449461000
_diffrn_orient_matrix_UB_21      0.0340002000
_diffrn_orient_matrix_UB_22      -0.0620108000
_diffrn_orient_matrix_UB_23      0.0296471000
_diffrn_orient_matrix_UB_31      0.1229481000
_diffrn_orient_matrix_UB_32      0.0159296000
_diffrn_orient_matrix_UB_33      0.0107435000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1781
_reflns_number_total             1939
_reflns_odcompleteness_completeness 86.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.045
_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)+(0.0358P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O10(H10A,H10B)
2.b Rotating group:
 O9(H9A,H9B), O8(H8A,H8B)
2.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C2(H2A)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_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
Cd2 Cd 0.500000 0.500000 0.000000 0.01830(15) Uani 1 2 d S . P . .
Cd1 Cd 0.81648(6) 0.61859(3) -0.40682(2) 0.01289(13) Uani 1 1 d . . . . .
P2 P 0.3782(2) 0.46190(12) -0.25308(8) 0.0093(3) Uani 1 1 d . . . . .
P1 P 0.7054(2) 0.27652(12) -0.43326(9) 0.0123(3) Uani 1 1 d . . . . .
O7 O 0.5259(6) 0.5762(3) -0.2769(2) 0.0138(7) Uani 1 1 d . . . . .
O5 O 0.3103(6) 0.4497(3) -0.1371(2) 0.0135(7) Uani 1 1 d . . . . .
O4 O 0.8093(6) 0.4006(3) -0.4718(2) 0.0162(7) Uani 1 1 d . . . . .
O6 O 0.1294(6) 0.4734(3) -0.3118(2) 0.0143(7) Uani 1 1 d . . . . .
O3 O 0.4723(6) 0.2480(3) -0.4839(2) 0.0205(8) Uani 1 1 d . . . . .
O2 O 0.9507(7) 0.1425(3) -0.4428(3) 0.0237(8) Uani 1 1 d . . . . .
H2 H 1.092407 0.166646 -0.454629 0.036 Uiso 1 1 calc R U . . .
O9 O 0.1465(7) 0.7039(4) 0.0286(3) 0.0390(10) Uani 1 1 d . . . . .
H9A H 0.135426 0.728331 0.091789 0.058 Uiso 1 1 d R U . . .
H9B H -0.003685 0.684407 0.020817 0.058 Uiso 1 1 d R U . . .
N2 N 0.6765(7) 0.0347(4) -0.2659(3) 0.0116(8) Uani 1 1 d . . . . .
C5 C 0.6194(8) 0.2942(5) -0.2919(3) 0.0106(10) Uani 1 1 d . . . . .
C1 C 0.6334(9) -0.0628(5) -0.3290(4) 0.0180(11) Uani 1 1 d . . . . .
H1 H 0.485781 -0.049358 -0.368723 0.022 Uiso 1 1 calc R U . . .
C4 C 0.5028(8) 0.1747(4) -0.2478(4) 0.0133(10) Uani 1 1 d . . . . .
H4A H 0.463460 0.188921 -0.173744 0.016 Uiso 1 1 calc R U . . .
H4B H 0.332874 0.179728 -0.277715 0.016 Uiso 1 1 calc R U . . .
C3 C 0.9135(9) -0.0233(5) -0.2218(4) 0.0198(11) Uani 1 1 d . . . . .
H3 H 0.996455 0.019300 -0.174784 0.024 Uiso 1 1 calc R U . . .
N1 N 0.8239(7) -0.1792(4) -0.3281(3) 0.0172(9) Uani 1 1 d . . . . .
C2 C 1.0025(9) -0.1544(5) -0.2603(4) 0.0197(11) Uani 1 1 d . . . . .
H2A H 1.159797 -0.218180 -0.243719 0.024 Uiso 1 1 calc R U . . .
O1 O 0.8644(6) 0.2886(3) -0.2420(2) 0.0131(7) Uani 1 1 d . . . . .
H1A H 0.926070 0.354916 -0.261185 0.020 Uiso 1 1 calc R U . . .
O8 O 0.7580(8) 0.6157(4) -0.1036(3) 0.0417(11) Uani 1 1 d . . . . .
H8A H 0.712608 0.616783 -0.165535 0.063 Uiso 1 1 d R U . . .
H8B H 0.719908 0.701532 -0.085963 0.063 Uiso 1 1 d R U . . .
O10 O 0.4148(12) 0.9022(6) -0.0553(4) 0.0753(16) Uani 1 1 d G . . . .
H10A H 0.294391 0.865406 -0.026123 0.113 Uiso 1 1 d G U . . .
H10B H 0.550608 0.886820 -0.019208 0.113 Uiso 1 1 d G 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
Cd2 O5 2.210(3) 2_665 ?
Cd2 O5 2.210(3) . ?
Cd2 O9 2.363(4) 2_665 ?
Cd2 O9 2.363(4) . ?
Cd2 O8 2.293(3) . ?
Cd2 O8 2.293(3) 2_665 ?
Cd1 O7 2.260(3) . ?
Cd1 O4 2.331(3) . ?
Cd1 O4 2.352(3) 2_764 ?
Cd1 O6 2.294(3) 1_655 ?
Cd1 O3 2.289(3) 2_664 ?
Cd1 N1 2.264(4) 1_565 ?
P2 O7 1.520(3) . ?
P2 O5 1.526(3) . ?
P2 O6 1.515(3) . ?
P2 C5 1.854(5) . ?
P1 O4 1.513(3) . ?
P1 O3 1.493(3) . ?
P1 O2 1.583(3) . ?
P1 C5 1.851(4) . ?
O2 H2 0.8200 . ?
O9 H9A 0.8507 . ?
O9 H9B 0.8505 . ?
N2 C1 1.341(5) . ?
N2 C4 1.458(5) . ?
N2 C3 1.373(5) . ?
C5 C4 1.530(5) . ?
C5 O1 1.444(4) . ?
C1 H1 0.9300 . ?
C1 N1 1.312(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C2 1.350(7) . ?
N1 C2 1.383(5) . ?
C2 H2A 0.9300 . ?
O1 H1A 0.8200 . ?
O8 H8A 0.8517 . ?
O8 H8B 0.8518 . ?
O10 H10A 0.8501 . ?
O10 H10B 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd2 O5 180.0 2_665 . ?
O5 Cd2 O9 89.91(11) 2_665 2_665 ?
O5 Cd2 O9 90.09(11) . 2_665 ?
O5 Cd2 O9 90.09(11) 2_665 . ?
O5 Cd2 O9 89.91(11) . . ?
O5 Cd2 O8 90.02(11) 2_665 . ?
O5 Cd2 O8 89.98(11) 2_665 2_665 ?
O5 Cd2 O8 89.98(11) . . ?
O5 Cd2 O8 90.02(11) . 2_665 ?
O9 Cd2 O9 180.0 . 2_665 ?
O8 Cd2 O9 92.65(14) 2_665 2_665 ?
O8 Cd2 O9 92.65(15) . . ?
O8 Cd2 O9 87.35(14) 2_665 . ?
O8 Cd2 O9 87.35(15) . 2_665 ?
O8 Cd2 O8 180.0 . 2_665 ?
O7 Cd1 O4 163.57(11) . 2_764 ?
O7 Cd1 O4 86.02(11) . . ?
O7 Cd1 O6 82.55(10) . 1_655 ?
O7 Cd1 O3 101.74(11) . 2_664 ?
O7 Cd1 N1 89.68(12) . 1_565 ?
O4 Cd1 O4 83.88(10) . 2_764 ?
O6 Cd1 O4 82.83(10) 1_655 2_764 ?
O6 Cd1 O4 79.02(10) 1_655 . ?
O3 Cd1 O4 92.39(11) 2_664 2_764 ?
O3 Cd1 O4 97.32(10) 2_664 . ?
O3 Cd1 O6 174.24(11) 2_664 1_655 ?
N1 Cd1 O4 99.48(12) 1_565 2_764 ?
N1 Cd1 O4 174.39(11) 1_565 . ?
N1 Cd1 O6 96.86(12) 1_565 1_655 ?
N1 Cd1 O3 87.07(12) 1_565 2_664 ?
O7 P2 O5 111.65(17) . . ?
O7 P2 C5 106.58(18) . . ?
O5 P2 C5 105.53(18) . . ?
O6 P2 O7 114.65(17) . . ?
O6 P2 O5 110.64(16) . . ?
O6 P2 C5 107.19(18) . . ?
O4 P1 O2 107.80(18) . . ?
O4 P1 C5 109.12(18) . . ?
O3 P1 O4 117.30(17) . . ?
O3 P1 O2 109.38(19) . . ?
O3 P1 C5 109.20(18) . . ?
O2 P1 C5 103.11(19) . . ?
P2 O7 Cd1 135.14(19) . . ?
P2 O5 Cd2 132.50(16) . . ?
Cd1 O4 Cd1 96.13(10) . 2_764 ?
P1 O4 Cd1 136.44(18) . . ?
P1 O4 Cd1 123.26(18) . 2_764 ?
P2 O6 Cd1 145.05(18) . 1_455 ?
P1 O3 Cd1 131.05(18) . 2_664 ?
P1 O2 H2 109.5 . . ?
Cd2 O9 H9A 109.3 . . ?
Cd2 O9 H9B 109.2 . . ?
H9A O9 H9B 104.5 . . ?
C1 N2 C4 126.2(3) . . ?
C1 N2 C3 106.7(4) . . ?
C3 N2 C4 127.1(4) . . ?
P1 C5 P2 113.6(2) . . ?
C4 C5 P2 108.2(3) . . ?
C4 C5 P1 112.1(3) . . ?
O1 C5 P2 107.1(3) . . ?
O1 C5 P1 108.4(3) . . ?
O1 C5 C4 107.3(3) . . ?
N2 C1 H1 123.9 . . ?
N1 C1 N2 112.2(4) . . ?
N1 C1 H1 123.9 . . ?
N2 C4 C5 115.2(4) . . ?
N2 C4 H4A 108.5 . . ?
N2 C4 H4B 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N2 C3 H3 126.8 . . ?
C2 C3 N2 106.4(4) . . ?
C2 C3 H3 126.8 . . ?
C1 N1 Cd1 125.3(3) . 1_545 ?
C1 N1 C2 105.1(4) . . ?
C2 N1 Cd1 129.2(3) . 1_545 ?
C3 C2 N1 109.6(4) . . ?
C3 C2 H2A 125.2 . . ?
N1 C2 H2A 125.2 . . ?
C5 O1 H1A 109.5 . . ?
Cd2 O8 H8A 109.4 . . ?
Cd2 O8 H8B 109.5 . . ?
H8A O8 H8B 104.4 . . ?
H10A O10 H10B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 C2 C3 -172.4(3) 1_545 . . . ?
P2 C5 C4 N2 -176.3(3) . . . . ?
P1 C5 C4 N2 57.7(4) . . . . ?
O7 P2 O5 Cd2 -26.7(3) . . . . ?
O7 P2 O6 Cd1 -17.0(4) . . . 1_455 ?
O7 P2 C5 P1 -67.2(2) . . . . ?
O7 P2 C5 C4 167.7(2) . . . . ?
O7 P2 C5 O1 52.4(3) . . . . ?
O5 P2 O7 Cd1 154.5(2) . . . . ?
O5 P2 O6 Cd1 110.3(3) . . . 1_455 ?
O5 P2 C5 P1 174.01(18) . . . . ?
O5 P2 C5 C4 48.9(3) . . . . ?
O5 P2 C5 O1 -66.4(3) . . . . ?
O4 P1 O3 Cd1 -12.6(3) . . . 2_664 ?
O4 P1 C5 P2 54.9(2) . . . . ?
O4 P1 C5 C4 177.9(3) . . . . ?
O4 P1 C5 O1 -63.9(3) . . . . ?
O6 P2 O7 Cd1 -78.7(3) . . . . ?
O6 P2 O5 Cd2 -155.7(2) . . . . ?
O6 P2 C5 P1 56.0(2) . . . . ?
O6 P2 C5 C4 -69.1(3) . . . . ?
O6 P2 C5 O1 175.6(2) . . . . ?
O3 P1 O4 Cd1 -97.4(2) . . . 2_764 ?
O3 P1 O4 Cd1 111.6(3) . . . . ?
O3 P1 C5 P2 -74.5(2) . . . . ?
O3 P1 C5 C4 48.5(3) . . . . ?
O3 P1 C5 O1 166.7(3) . . . . ?
O2 P1 O4 Cd1 26.5(2) . . . 2_764 ?
O2 P1 O4 Cd1 -124.5(2) . . . . ?
O2 P1 O3 Cd1 -135.7(2) . . . 2_664 ?
O2 P1 C5 P2 169.3(2) . . . . ?
O2 P1 C5 C4 -67.7(3) . . . . ?
O2 P1 C5 O1 50.5(3) . . . . ?
N2 C1 N1 Cd1 172.5(3) . . . 1_545 ?
N2 C1 N1 C2 -0.5(5) . . . . ?
N2 C3 C2 N1 0.1(5) . . . . ?
C5 P2 O7 Cd1 39.8(3) . . . . ?
C5 P2 O5 Cd2 88.7(3) . . . . ?
C5 P2 O6 Cd1 -135.1(3) . . . 1_455 ?
C5 P1 O4 Cd1 137.84(19) . . . 2_764 ?
C5 P1 O4 Cd1 -13.2(3) . . . . ?
C5 P1 O3 Cd1 112.1(3) . . . 2_664 ?
C1 N2 C4 C5 -110.3(4) . . . . ?
C1 N2 C3 C2 -0.3(5) . . . . ?
C1 N1 C2 C3 0.2(5) . . . . ?
C4 N2 C1 N1 -179.2(4) . . . . ?
C4 N2 C3 C2 179.4(4) . . . . ?
C3 N2 C1 N1 0.5(5) . . . . ?
C3 N2 C4 C5 70.0(5) . . . . ?
O1 C5 C4 N2 -61.2(5) . . . . ?

_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 1.272
_oxdiff_exptl_absorpt_empirical_full_min 0.837
####################################################################### 
# 
# 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 2177126'
loop_
_audit_author_name
_audit_author_address
'Xue Min'
;Wuhan Textile University
China
;
_audit_update_record             
;
2022-06-06 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H9 Co1.5 N2 O12 P3'
_chemical_formula_sum            'C5 H9 Co1.50 N2 O12 P3'
_chemical_formula_weight         470.45
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9845(8)
_cell_length_b                   9.7165(11)
_cell_length_c                   9.7438(10)
_cell_angle_alpha                78.978(2)
_cell_angle_beta                 88.949(2)
_cell_angle_gamma                79.339(2)
_cell_volume                     637.76(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2040
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.426
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0527 before and 0.0237 after correction.
The Ratio of minimum to maximum transmission is 0.8346.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             469
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3879
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.635
_diffrn_reflns_theta_min         2.737
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2456
_reflns_number_total             2800
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.163
_refine_diff_density_min         -2.957
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.108
_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)+(0.1313P)²+5.5412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2168
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Rotating group:
 O12(H12A,H12B)
1.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C2(H2)
1.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_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 0.500000 0.500000 1.000000 0.0116(3) Uani 1 2 d S . P . .
Co2 Co 0.29672(11) 0.04769(8) 1.05814(9) 0.0132(3) Uani 1 1 d . . . . .
P1 P 0.5299(2) 0.26018(15) 0.80185(16) 0.0121(4) Uani 1 1 d . . . . .
P2 P 0.8551(2) 0.21453(15) 1.01671(15) 0.0090(3) Uani 1 1 d . . . . .
P3 P 0.4974(6) 0.0844(4) 1.3642(4) 0.0619(8) Uani 1 1 d . . . A 1
O4 O 0.7297(6) 0.3333(5) 1.0725(4) 0.0144(9) Uani 1 1 d . . . . .
O6 O 1.0722(6) 0.2152(4) 1.0275(5) 0.0144(9) Uani 1 1 d . . . . .
O2 O 0.4448(7) 0.4051(4) 0.8341(5) 0.0157(9) Uani 1 1 d . . . . .
O7 O 0.8611(6) 0.0882(4) 0.7943(4) 0.0129(8) Uani 1 1 d . . . . .
H7 H 0.980246 0.066824 0.800532 0.019 Uiso 1 1 calc R U . . .
O12 O 0.7082(7) 0.6040(5) 0.8794(5) 0.0209(10) Uani 1 1 d . . . . .
H12A H 0.650575 0.683234 0.831012 0.031 Uiso 1 1 d R U . . .
H12B H 0.785787 0.627961 0.933560 0.031 Uiso 1 1 d R U . . .
O3 O 0.4770(7) 0.1341(5) 0.9067(6) 0.0206(10) Uani 1 1 d . . . . .
O5 O 0.8133(6) 0.0651(4) 1.0834(4) 0.0127(8) Uani 1 1 d . . . . .
C5 C 0.7978(9) 0.2285(6) 0.8279(6) 0.0109(11) Uani 1 1 d . . . . .
O1 O 0.4842(8) 0.2551(6) 0.6516(6) 0.0309(12) Uani 1 1 d . . . . .
N3 N 0.8868(8) 0.3466(6) 0.5887(5) 0.0176(11) Uani 1 1 d . . . . .
C4 C 0.9068(10) 0.3367(7) 0.7401(6) 0.0157(12) Uani 1 1 d . . . . .
H4A H 0.858690 0.429999 0.762323 0.019 Uiso 1 1 calc R U . . .
H4B H 1.044006 0.310609 0.766038 0.019 Uiso 1 1 calc R U . . .
C3 C 0.7685(11) 0.4459(8) 0.5032(8) 0.0255(15) Uani 1 1 d . . . . .
H3 H 0.684000 0.522398 0.528556 0.031 Uiso 1 1 calc R U . . .
N1 N 0.7892(10) 0.4190(7) 0.3756(7) 0.0302(15) Uani 1 1 d . . . . .
C6 C 0.9877(12) 0.2522(8) 0.5127(7) 0.0273(15) Uani 1 1 d . . . . .
H6 H 1.080251 0.171480 0.547016 0.033 Uiso 1 1 calc R U . . .
C2 C 0.9266(14) 0.2989(10) 0.3792(8) 0.0358(19) Uani 1 1 d . . . . .
H2 H 0.970008 0.257070 0.303284 0.043 Uiso 1 1 calc R U . . .
O9 O 0.4223(13) 0.1149(6) 1.2219(7) 0.051(2) Uani 1 1 d . . . . .
O10 O 0.433(2) -0.0414(12) 1.4694(11) 0.100(4) Uani 1 1 d . . . . .
O8 O 0.7150(16) 0.0392(15) 1.3389(12) 0.103(4) Uani 1 1 d . . . . .
O11 O 0.471(2) 0.2192(12) 1.4310(12) 0.108(4) Uani 1 1 d . . . . .
H1 H 0.720(11) 0.500(8) 0.298(8) 0.011(17) 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 O4 2.083(4) . ?
Co1 O4 2.083(4) 2_667 ?
Co1 O2 2.083(4) . ?
Co1 O2 2.083(4) 2_667 ?
Co1 O12 2.132(5) . ?
Co1 O12 2.132(5) 2_667 ?
Co2 O6 2.021(4) 1_455 ?
Co2 O7 2.186(4) 2_657 ?
Co2 O3 2.119(5) 2_657 ?
Co2 O3 2.078(5) . ?
Co2 O5 2.150(4) 2_657 ?
Co2 O9 2.099(6) . ?
P1 O2 1.512(4) . ?
P1 O3 1.534(5) . ?
P1 C5 1.854(6) . ?
P1 O1 1.516(5) . ?
P2 O4 1.498(4) . ?
P2 O6 1.523(4) . ?
P2 O5 1.551(4) . ?
P2 C5 1.864(6) . ?
P3 O9 1.448(7) . ?
P3 O10 1.654(12) 2_658 ?
P3 O10 1.568(12) . ?
P3 O8 1.531(12) . ?
P3 O11 1.551(11) . ?
O7 H7 0.8200 . ?
O7 C5 1.450(7) . ?
O12 H12A 0.8550 . ?
O12 H12B 0.8548 . ?
C5 C4 1.532(8) . ?
N3 C4 1.467(8) . ?
N3 C3 1.316(9) . ?
N3 C6 1.375(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3 0.9300 . ?
C3 N1 1.318(10) . ?
N1 C2 1.362(12) . ?
N1 H1 1.03(8) . ?
C6 H6 0.9300 . ?
C6 C2 1.343(10) . ?
C2 H2 0.9300 . ?
O10 O10 1.54(2) 2_658 ?

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 Co1 O4 180.00(19) . 2_667 ?
O4 Co1 O12 87.21(18) 2_667 2_667 ?
O4 Co1 O12 92.79(18) 2_667 . ?
O4 Co1 O12 92.79(18) . 2_667 ?
O4 Co1 O12 87.21(18) . . ?
O2 Co1 O4 91.34(17) . . ?
O2 Co1 O4 91.34(17) 2_667 2_667 ?
O2 Co1 O4 88.66(17) . 2_667 ?
O2 Co1 O4 88.66(17) 2_667 . ?
O2 Co1 O2 180.0 2_667 . ?
O2 Co1 O12 89.33(18) 2_667 . ?
O2 Co1 O12 90.67(18) . . ?
O2 Co1 O12 90.67(18) 2_667 2_667 ?
O2 Co1 O12 89.33(18) . 2_667 ?
O12 Co1 O12 180.0 . 2_667 ?
O6 Co2 O7 94.02(17) 1_455 2_657 ?
O6 Co2 O3 177.39(17) 1_455 2_657 ?
O6 Co2 O3 96.89(18) 1_455 . ?
O6 Co2 O5 95.31(17) 1_455 2_657 ?
O6 Co2 O9 94.1(3) 1_455 . ?
O3 Co2 O7 83.55(17) 2_657 2_657 ?
O3 Co2 O7 167.26(17) . 2_657 ?
O3 Co2 O3 85.41(18) . 2_657 ?
O3 Co2 O5 91.93(18) . 2_657 ?
O3 Co2 O5 83.34(18) 2_657 2_657 ?
O3 Co2 O9 94.3(3) . . ?
O5 Co2 O7 80.50(16) 2_657 2_657 ?
O9 Co2 O7 91.4(2) . 2_657 ?
O9 Co2 O3 86.9(3) . 2_657 ?
O9 Co2 O5 168.0(2) . 2_657 ?
O2 P1 O3 114.4(3) . . ?
O2 P1 C5 108.4(3) . . ?
O2 P1 O1 110.5(3) . . ?
O3 P1 C5 101.0(3) . . ?
O1 P1 O3 112.9(3) . . ?
O1 P1 C5 109.1(3) . . ?
O4 P2 O6 113.3(3) . . ?
O4 P2 O5 113.2(2) . . ?
O4 P2 C5 110.3(3) . . ?
O6 P2 O5 109.8(2) . . ?
O6 P2 C5 106.6(3) . . ?
O5 P2 C5 102.9(2) . . ?
O9 P3 O10 118.1(6) . . ?
O9 P3 O10 174.9(6) . 2_658 ?
O9 P3 O8 100.2(6) . . ?
O9 P3 O11 112.7(6) . . ?
O10 P3 O10 57.0(8) . 2_658 ?
O8 P3 O10 83.3(7) . 2_658 ?
O8 P3 O10 107.1(8) . . ?
O8 P3 O11 107.8(9) . . ?
O11 P3 O10 69.3(6) . 2_658 ?
O11 P3 O10 109.8(7) . . ?
P2 O4 Co1 137.3(3) . . ?
P2 O6 Co2 128.7(3) . 1_655 ?
P1 O2 Co1 130.7(3) . . ?
Co2 O7 H7 115.4 2_657 . ?
C5 O7 Co2 103.5(3) . 2_657 ?
C5 O7 H7 109.5 . . ?
Co1 O12 H12A 109.6 . . ?
Co1 O12 H12B 109.9 . . ?
H12A O12 H12B 104.2 . . ?
Co2 O3 Co2 94.59(18) . 2_657 ?
P1 O3 Co2 151.4(3) . . ?
P1 O3 Co2 113.5(3) . 2_657 ?
P2 O5 Co2 115.4(2) . 2_657 ?
P1 C5 P2 109.2(3) . . ?
O7 C5 P1 103.1(4) . . ?
O7 C5 P2 107.5(4) . . ?
O7 C5 C4 110.5(5) . . ?
C4 C5 P1 116.8(4) . . ?
C4 C5 P2 109.3(4) . . ?
C3 N3 C4 126.0(6) . . ?
C3 N3 C6 108.5(6) . . ?
C6 N3 C4 125.5(6) . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
N3 C4 C5 114.0(5) . . ?
N3 C4 H4A 108.8 . . ?
N3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N3 C3 H3 125.6 . . ?
N3 C3 N1 108.8(7) . . ?
N1 C3 H3 125.6 . . ?
C3 N1 C2 108.7(6) . . ?
C3 N1 H1 115(4) . . ?
C2 N1 H1 135(4) . . ?
N3 C6 H6 126.6 . . ?
C2 C6 N3 106.7(7) . . ?
C2 C6 H6 126.6 . . ?
N1 C2 H2 126.4 . . ?
C6 C2 N1 107.2(7) . . ?
C6 C2 H2 126.4 . . ?
P3 O9 Co2 149.3(4) . . ?
P3 O10 P3 123.0(8) . 2_658 ?
O10 O10 P3 58.7(7) 2_658 2_658 ?
O10 O10 P3 64.3(8) 2_658 . ?

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
Co2 O7 C5 P1 -58.5(3) 2_657 . . . ?
Co2 O7 C5 P2 56.8(4) 2_657 . . . ?
Co2 O7 C5 C4 175.9(4) 2_657 . . . ?
P1 C5 C4 N3 -60.8(6) . . . . ?
P2 C5 C4 N3 174.6(4) . . . . ?
O4 P2 O6 Co2 147.7(3) . . . 1_655 ?
O4 P2 O5 Co2 116.4(3) . . . 2_657 ?
O4 P2 C5 P1 -46.7(4) . . . . ?
O4 P2 C5 O7 -158.0(4) . . . . ?
O4 P2 C5 C4 82.1(5) . . . . ?
O6 P2 O4 Co1 124.3(4) . . . . ?
O6 P2 O5 Co2 -115.8(3) . . . 2_657 ?
O6 P2 C5 P1 -170.2(3) . . . . ?
O6 P2 C5 O7 78.6(4) . . . . ?
O6 P2 C5 C4 -41.3(5) . . . . ?
O2 P1 O3 Co2 23.5(8) . . . . ?
O2 P1 O3 Co2 -145.0(3) . . . 2_657 ?
O2 P1 C5 P2 65.9(3) . . . . ?
O2 P1 C5 O7 179.9(3) . . . . ?
O2 P1 C5 C4 -58.7(5) . . . . ?
O7 C5 C4 N3 56.6(7) . . . . ?
O3 P1 O2 Co1 66.3(4) . . . . ?
O3 P1 C5 P2 -54.6(3) . . . . ?
O3 P1 C5 O7 59.4(4) . . . . ?
O3 P1 C5 C4 -179.2(4) . . . . ?
O5 P2 O4 Co1 -109.8(4) . . . . ?
O5 P2 O6 Co2 20.0(4) . . . 1_655 ?
O5 P2 C5 P1 74.2(3) . . . . ?
O5 P2 C5 O7 -37.0(4) . . . . ?
O5 P2 C5 C4 -156.9(4) . . . . ?
C5 P1 O2 Co1 -45.5(4) . . . . ?
C5 P1 O3 Co2 139.7(7) . . . . ?
C5 P1 O3 Co2 -28.8(3) . . . 2_657 ?
C5 P2 O4 Co1 4.8(5) . . . . ?
C5 P2 O6 Co2 -90.8(4) . . . 1_655 ?
C5 P2 O5 Co2 -2.6(3) . . . 2_657 ?
O1 P1 O2 Co1 -165.0(4) . . . . ?
O1 P1 O3 Co2 -103.9(7) . . . . ?
O1 P1 O3 Co2 87.5(4) . . . 2_657 ?
O1 P1 C5 P2 -173.7(3) . . . . ?
O1 P1 C5 O7 -59.7(4) . . . . ?
O1 P1 C5 C4 61.7(5) . . . . ?
N3 C3 N1 C2 -0.4(9) . . . . ?
N3 C6 C2 N1 -0.7(9) . . . . ?
C4 N3 C3 N1 -179.3(6) . . . . ?
C4 N3 C6 C2 179.7(7) . . . . ?
C3 N3 C4 C5 100.3(7) . . . . ?
C3 N3 C6 C2 0.4(9) . . . . ?
C3 N1 C2 C6 0.7(9) . . . . ?
C6 N3 C4 C5 -78.8(8) . . . . ?
C6 N3 C3 N1 0.0(8) . . . . ?
O9 P3 O10 P3 -178.2(8) . . . 2_658 ?
O9 P3 O10 O10 -178.2(8) . . . 2_658 ?
O10 P3 O9 Co2 -20.5(15) . . . . ?
O10 P3 O10 P3 0.001(1) 2_658 . . 2_658 ?
O8 P3 O9 Co2 95.3(13) . . . . ?
O8 P3 O10 P3 69.8(11) . . . 2_658 ?
O8 P3 O10 O10 69.8(11) . . . 2_658 ?
O11 P3 O9 Co2 -150.3(12) . . . . ?
O11 P3 O10 P3 -47.0(13) . . . 2_658 ?
O11 P3 O10 O10 -47.0(13) . . . 2_658 ?

_olex2_submission_special_instructions 'No special instructions were received'
