# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_IEF-32
_database_code_depnum_ccdc_archive 'CCDC 2471077'
loop_
_audit_author_name
_audit_author_address
'Marta E. G. Mosquera'
;University of Alcala
Spain
;
_audit_update_record             
;
2025-07-08 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_IEF-32              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Poor data quality
;
_vrf_PLAT088_IEF-32              
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.00 Note
RESPONSE: Poor data quality
;
_vrf_PLAT341_IEF-32              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0225 Ang.
RESPONSE: Poor data quality
;
_vrf_PLAT414_IEF-32              
;
PROBLEM: Short Intra D-H..H-X       H20      ..H32      .       1.80 Ang.
RESPONSE: Poor data quality
;
_vrf_PLAT420_IEF-32              
;
PROBLEM: D-H Bond Without Acceptor  O32      --H32      .     Please Check
RESPONSE: Poor data quality
;
_vrf_PLAT601_IEF-32              
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=        155 Ang**3
RESPONSE: Poor data quality
;
# Added during the CSD deposition process: Tuesday 08 July 2025 05:16 PM
# end Validation Reply Form

_audit_creation_date             2025-07-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H21 Ca N3 O9 P3'
_chemical_formula_sum            'C24 H18 Ca N3 O9 P3'
_chemical_formula_weight         625.40
_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'
Ca Ca 0.2262 0.3064 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.884(11)
_cell_length_b                   5.7014(14)
_cell_length_c                   33.916(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.251(12)
_cell_angle_gamma                90
_cell_volume                     5877(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    257
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      17.255
_cell_measurement_theta_min      2.431
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?

_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_factor_muR        0.004
_exptl_absorpt_process_details   
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_absorpt_correction_T_min  0.7388
_exptl_absorpt_correction_T_max  1.3161
_exptl_absorpt_correction_T_ave  0.9647
_exptl_absorpt_Rmerge_before     0.1388
_exptl_absorpt_Rmerge_after      0.1400


_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.24
_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  0.1564
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32052
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        17.309
_diffrn_reflns_theta_max         17.309
_diffrn_reflns_theta_min         2.567
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1582
_reflns_number_total             1794
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.0031(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         1794
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0963
_refine_ls_restrained_S_all      1.078
_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)+(0.1587P)²+152.2901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2574
_refine_ls_wR_factor_ref         0.2688
_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
2. Uiso/Uaniso restraints and constraints
Uanis(O23) = Uanis(O22)
3. Rigid body (RIGU) restrains
 N1, N2, N3, C1, C9, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C11, C12, C13, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B), C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C19(H19), C20(H20), C22(H22), C23(H23)
4.c Idealised tetrahedral OH refined as rotating group:
 O13(H13), O31(H31), O32(H32)
;
_atom_sites_solution_hydrogens   geom
_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
Ca1 Ca 0.50414(9) -0.3612(5) 0.45081(9) 0.0292(15) Uani 1 1 d . . . . .
P1 P 0.93792(13) 1.6414(7) 0.45674(12) 0.0279(16) Uani 1 1 d . . . . .
P2 P 0.56188(13) 0.1838(7) 0.43292(12) 0.0323(16) Uani 1 1 d . . . . .
P3 P 0.55081(15) 1.6464(8) 0.15239(14) 0.0427(18) Uani 1 1 d . . . . .
O11 O 0.9472(3) 1.3878(15) 0.4673(3) 0.026(3) Uani 1 1 d . . . . .
O12 O 0.9690(3) 1.8223(15) 0.4784(3) 0.026(3) Uani 1 1 d . . . . .
O13 O 0.9365(3) 1.6737(15) 0.4106(3) 0.033(3) Uani 1 1 d . . . . .
H13 H 0.944084 1.547938 0.400851 0.049 Uiso 1 1 calc R U . . .
O21 O 0.5754(3) 0.3286(16) 0.4730(3) 0.043(3) Uani 1 1 d . . . . .
O22 O 0.5313(3) 0.3491(16) 0.4061(3) 0.039(2) Uani 1 1 d . . . . .
O23 O 0.5444(3) -0.0495(16) 0.4421(3) 0.039(2) Uani 1 1 d . . . . .
O31 O 0.5238(4) 1.4170(18) 0.1568(3) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.504739 1.397838 0.136011 0.077 Uiso 1 1 calc R U . . .
O32 O 0.5489(4) 1.798(2) 0.1898(3) 0.061(4) Uani 1 1 d . . . . .
H32 H 0.569471 1.896212 0.192736 0.091 Uiso 1 1 calc R U . . .
O33 O 0.5330(3) 1.7676(17) 0.1141(3) 0.046(3) Uani 1 1 d . . . . .
N1 N 0.7318(4) 1.291(2) 0.3232(4) 0.034(4) Uani 1 1 d . . . . .
N2 N 0.6788(4) 0.991(2) 0.3148(4) 0.036(4) Uani 1 1 d . . . . .
N3 N 0.7286(4) 1.022(2) 0.3759(4) 0.036(4) Uani 1 1 d . . . . .
C1 C 0.7460(5) 1.211(3) 0.3602(5) 0.032(4) Uani 1 1 d . . . . .
C2 C 0.7820(5) 1.333(3) 0.3866(5) 0.030(4) Uani 1 1 d . . . . .
C3 C 0.7988(5) 1.247(3) 0.4244(5) 0.038(4) Uani 1 1 d . . . . .
H3 H 0.787619 1.106023 0.433541 0.046 Uiso 1 1 calc R U . . .
C4 C 0.8322(5) 1.370(3) 0.4490(5) 0.037(4) Uani 1 1 d . . . . .
H4 H 0.844847 1.305813 0.474314 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8473(5) 1.583(3) 0.4372(5) 0.030(4) Uani 1 1 d . . . . .
C6 C 0.8292(5) 1.667(3) 0.3989(4) 0.038(4) Uani 1 1 d . . . . .
H6 H 0.838933 1.812209 0.390058 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7983(5) 1.544(3) 0.3745(5) 0.034(4) Uani 1 1 d . . . . .
H7 H 0.787281 1.602983 0.348427 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8834(5) 1.720(3) 0.4634(4) 0.034(4) Uani 1 1 d . . . . .
H8A H 0.880949 1.694384 0.491792 0.041 Uiso 1 1 calc R U . . .
H8B H 0.878794 1.888911 0.457571 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6954(5) 0.920(3) 0.3520(5) 0.034(4) Uani 1 1 d . . . . .
C10 C 0.6743(5) 0.718(3) 0.3684(5) 0.032(4) Uani 1 1 d . . . . .
C11 C 0.6879(5) 0.643(3) 0.4075(5) 0.045(5) Uani 1 1 d . . . . .
H11 H 0.711826 0.718303 0.424326 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6663(5) 0.459(3) 0.4215(5) 0.048(5) Uani 1 1 d . . . . .
H12 H 0.674558 0.416809 0.448867 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6336(6) 0.333(3) 0.3984(5) 0.044(4) Uani 1 1 d . . . . .
C14 C 0.6195(5) 0.410(3) 0.3595(5) 0.051(5) Uani 1 1 d . . . . .
H14 H 0.595605 0.332931 0.343037 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6400(5) 0.603(3) 0.3437(5) 0.053(5) Uani 1 1 d . . . . .
H15 H 0.630517 0.652276 0.316758 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6101(5) 0.131(2) 0.4131(5) 0.041(5) Uani 1 1 d . . . . .
H16A H 0.631239 0.050040 0.434096 0.049 Uiso 1 1 calc R U . . .
H16B H 0.602361 0.019207 0.390616 0.049 Uiso 1 1 calc R U . . .
C17 C 0.6971(5) 1.180(3) 0.3020(5) 0.031(4) Uani 1 1 d . . . . .
C18 C 0.6777(6) 1.278(3) 0.2635(5) 0.029(4) Uani 1 1 d . . . . .
C19 C 0.6422(8) 1.164(3) 0.2401(8) 0.064(6) Uani 1 1 d . . . . .
H19 H 0.633179 1.015766 0.248687 0.077 Uiso 1 1 calc R U . . .
C20 C 0.6198(6) 1.260(4) 0.2050(7) 0.058(6) Uani 1 1 d . . . . .
H20 H 0.595221 1.178619 0.190320 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6323(6) 1.467(4) 0.1911(5) 0.036(5) Uani 1 1 d . . . . .
C22 C 0.6678(9) 1.578(3) 0.2121(7) 0.059(6) Uani 1 1 d . . . . .
H22 H 0.677416 1.721440 0.202395 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6909(6) 1.482(4) 0.2484(7) 0.053(5) Uani 1 1 d . . . . .
H23 H 0.715987 1.561888 0.262491 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6071(5) 1.583(3) 0.1531(5) 0.044(5) Uani 1 1 d . . . . .
H24A H 0.609222 1.479874 0.130086 0.053 Uiso 1 1 calc R U . . .
H24B H 0.622247 1.732006 0.148883 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 Ca1 3.742(6) 5_646 ?
Ca1 P1 3.551(5) 7_666 ?
Ca1 P1 3.547(5) 3_435 ?
Ca1 P1 3.523(5) 3_425 ?
Ca1 P2 3.265(5) 1_545 ?
Ca1 O11 2.402(9) 3_435 ?
Ca1 O12 2.407(9) 7_666 ?
Ca1 O12 2.382(9) 3_425 ?
Ca1 O21 2.818(11) 1_545 ?
Ca1 O22 2.486(10) 1_545 ?
Ca1 O23 2.219(9) . ?
Ca1 O33 2.410(10) 2_635 ?
P1 O11 1.505(10) . ?
P1 O12 1.507(10) . ?
P1 O13 1.568(10) . ?
P1 C8 1.795(15) . ?
P2 O21 1.582(10) . ?
P2 O22 1.517(10) . ?
P2 O23 1.489(10) . ?
P2 C16 1.764(15) . ?
P3 O31 1.573(11) . ?
P3 O32 1.544(11) . ?
P3 O33 1.487(10) . ?
P3 C24 1.772(16) . ?
O13 H13 0.8400 . ?
O31 H31 0.8400 . ?
O32 H32 0.8400 . ?
N1 C1 1.335(18) . ?
N1 C17 1.340(18) . ?
N2 C9 1.338(18) . ?
N2 C17 1.326(19) . ?
N3 C1 1.352(18) . ?
N3 C9 1.322(19) . ?
C1 C2 1.47(2) . ?
C2 C3 1.384(19) . ?
C2 C7 1.40(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.39(2) . ?
C5 C6 1.40(2) . ?
C5 C8 1.512(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.340(19) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.48(2) . ?
C10 C11 1.38(2) . ?
C10 C15 1.39(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.37(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.37(2) . ?
C13 C14 1.39(2) . ?
C13 C16 1.49(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.42(2) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.45(2) . ?
C18 C19 1.39(2) . ?
C18 C23 1.36(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.38(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.36(2) . ?
C21 C22 1.35(2) . ?
C21 C24 1.53(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.42(2) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
P1 Ca1 Ca1 57.70(10) 7_666 5_646 ?
P1 Ca1 Ca1 99.18(12) 3_435 5_646 ?
P1 Ca1 Ca1 58.42(10) 3_425 5_646 ?
P1 Ca1 P1 107.50(12) 3_425 3_435 ?
P1 Ca1 P1 116.11(11) 3_425 7_666 ?
P1 Ca1 P1 82.52(12) 3_435 7_666 ?
P2 Ca1 Ca1 87.48(12) 1_545 5_646 ?
P2 Ca1 P1 172.66(14) 1_545 3_435 ?
P2 Ca1 P1 73.32(11) 1_545 3_425 ?
P2 Ca1 P1 103.79(13) 1_545 7_666 ?
O11 Ca1 Ca1 82.7(2) 3_435 5_646 ?
O11 Ca1 P1 82.0(2) 3_435 7_666 ?
O11 Ca1 P1 19.3(2) 3_435 3_435 ?
O11 Ca1 P1 90.3(2) 3_435 3_425 ?
O11 Ca1 P2 163.6(2) 3_435 1_545 ?
O11 Ca1 O12 81.4(3) 3_435 7_666 ?
O11 Ca1 O21 151.3(3) 3_435 1_545 ?
O11 Ca1 O22 151.0(3) 3_435 1_545 ?
O11 Ca1 O33 77.5(3) 3_435 2_635 ?
O12 Ca1 Ca1 38.8(2) 3_425 5_646 ?
O12 Ca1 Ca1 38.4(2) 7_666 5_646 ?
O12 Ca1 P1 19.6(2) 3_425 3_425 ?
O12 Ca1 P1 96.5(2) 3_425 7_666 ?
O12 Ca1 P1 96.8(2) 7_666 3_425 ?
O12 Ca1 P1 88.2(2) 7_666 3_435 ?
O12 Ca1 P1 19.3(2) 7_666 7_666 ?
O12 Ca1 P1 106.4(2) 3_425 3_435 ?
O12 Ca1 P2 99.0(2) 7_666 1_545 ?
O12 Ca1 P2 76.9(2) 3_425 1_545 ?
O12 Ca1 O11 87.3(3) 3_425 3_435 ?
O12 Ca1 O12 77.2(3) 3_425 7_666 ?
O12 Ca1 O21 71.2(3) 7_666 1_545 ?
O12 Ca1 O21 79.0(3) 3_425 1_545 ?
O12 Ca1 O22 87.9(3) 3_425 1_545 ?
O12 Ca1 O22 125.1(3) 7_666 1_545 ?
O12 Ca1 O33 114.4(3) 3_425 2_635 ?
O12 Ca1 O33 155.1(3) 7_666 2_635 ?
O21 Ca1 Ca1 70.8(2) 1_545 5_646 ?
O21 Ca1 P1 157.3(2) 1_545 3_435 ?
O21 Ca1 P1 74.9(2) 1_545 7_666 ?
O21 Ca1 P1 85.0(2) 1_545 3_425 ?
O21 Ca1 P2 29.0(2) 1_545 1_545 ?
O22 Ca1 Ca1 110.3(2) 1_545 5_646 ?
O22 Ca1 P1 146.3(3) 1_545 3_435 ?
O22 Ca1 P1 126.9(3) 1_545 7_666 ?
O22 Ca1 P1 76.3(2) 1_545 3_425 ?
O22 Ca1 P2 26.4(2) 1_545 1_545 ?
O22 Ca1 O21 54.1(3) 1_545 1_545 ?
O23 Ca1 Ca1 125.9(3) . 5_646 ?
O23 Ca1 P1 72.7(3) . 3_435 ?
O23 Ca1 P1 68.2(3) . 7_666 ?
O23 Ca1 P1 175.6(3) . 3_425 ?
O23 Ca1 P2 105.9(3) . 1_545 ?
O23 Ca1 O11 90.5(3) . 3_435 ?
O23 Ca1 O12 87.6(3) . 7_666 ?
O23 Ca1 O12 164.8(4) . 3_425 ?
O23 Ca1 O21 96.3(3) . 1_545 ?
O23 Ca1 O22 101.1(3) . 1_545 ?
O23 Ca1 O33 79.7(4) . 2_635 ?
O33 Ca1 Ca1 147.9(3) 2_635 5_646 ?
O33 Ca1 P1 141.5(3) 2_635 7_666 ?
O33 Ca1 P1 96.4(3) 2_635 3_425 ?
O33 Ca1 P1 67.7(3) 2_635 3_435 ?
O33 Ca1 P2 105.0(3) 2_635 1_545 ?
O33 Ca1 O21 131.1(3) 2_635 1_545 ?
O33 Ca1 O22 78.6(3) 2_635 1_545 ?
Ca1 P1 Ca1 107.49(12) 3_575 3_565 ?
Ca1 P1 Ca1 97.48(12) 3_565 7_666 ?
Ca1 P1 Ca1 63.89(11) 3_575 7_666 ?
O11 P1 Ca1 134.3(4) . 3_575 ?
O11 P1 Ca1 94.8(4) . 7_666 ?
O11 P1 Ca1 31.8(3) . 3_565 ?
O11 P1 O12 117.6(5) . . ?
O11 P1 O13 108.7(5) . . ?
O11 P1 C8 110.6(6) . . ?
O12 P1 Ca1 32.0(3) . 3_575 ?
O12 P1 Ca1 104.9(4) . 3_565 ?
O12 P1 Ca1 31.9(3) . 7_666 ?
O12 P1 O13 107.9(5) . . ?
O12 P1 C8 107.4(6) . . ?
O13 P1 Ca1 87.2(4) . 3_565 ?
O13 P1 Ca1 76.2(4) . 3_575 ?
O13 P1 Ca1 139.4(4) . 7_666 ?
O13 P1 C8 103.7(6) . . ?
C8 P1 Ca1 140.5(5) . 3_565 ?
C8 P1 Ca1 112.0(5) . 3_575 ?
C8 P1 Ca1 97.9(5) . 7_666 ?
O21 P2 Ca1 59.6(4) . 1_565 ?
O21 P2 C16 107.8(7) . . ?
O22 P2 Ca1 46.8(4) . 1_565 ?
O22 P2 O21 103.4(6) . . ?
O22 P2 C16 110.8(7) . . ?
O23 P2 Ca1 116.2(4) . 1_565 ?
O23 P2 O21 109.7(6) . . ?
O23 P2 O22 118.0(6) . . ?
O23 P2 C16 106.7(6) . . ?
C16 P2 Ca1 137.1(5) . 1_565 ?
O31 P3 C24 111.5(7) . . ?
O32 P3 O31 106.8(6) . . ?
O32 P3 C24 106.4(7) . . ?
O33 P3 O31 110.4(6) . . ?
O33 P3 O32 113.3(7) . . ?
O33 P3 C24 108.4(7) . . ?
P1 O11 Ca1 129.0(5) . 3_565 ?
Ca1 O12 Ca1 102.8(3) 3_575 7_666 ?
P1 O12 Ca1 128.7(5) . 7_666 ?
P1 O12 Ca1 128.5(5) . 3_575 ?
P1 O13 H13 109.5 . . ?
P2 O21 Ca1 91.4(5) . 1_565 ?
P2 O22 Ca1 106.8(5) . 1_565 ?
P2 O23 Ca1 167.4(6) . . ?
P3 O31 H31 109.5 . . ?
P3 O32 H32 109.5 . . ?
P3 O33 Ca1 134.3(6) . 2_675 ?
C1 N1 C17 116.1(13) . . ?
C17 N2 C9 116.2(14) . . ?
C9 N3 C1 115.5(14) . . ?
N1 C1 N3 123.7(14) . . ?
N1 C1 C2 119.6(13) . . ?
N3 C1 C2 116.6(14) . . ?
C3 C2 C1 121.0(14) . . ?
C3 C2 C7 118.7(14) . . ?
C7 C2 C1 120.2(14) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(14) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(14) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.7(13) . . ?
C4 C5 C8 122.2(13) . . ?
C6 C5 C8 120.0(13) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(14) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.5(14) . . ?
C6 C7 H7 119.3 . . ?
P1 C8 H8A 108.7 . . ?
P1 C8 H8B 108.7 . . ?
C5 C8 P1 114.1(10) . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N2 C9 C10 118.1(14) . . ?
N3 C9 N2 124.6(15) . . ?
N3 C9 C10 117.3(14) . . ?
C11 C10 C9 121.3(14) . . ?
C11 C10 C15 120.0(14) . . ?
C15 C10 C9 118.6(14) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(15) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 118.0 . . ?
C13 C12 C11 124.0(16) . . ?
C13 C12 H12 118.0 . . ?
C12 C13 C14 116.9(15) . . ?
C12 C13 C16 124.5(15) . . ?
C14 C13 C16 118.4(15) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(15) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 118.7(16) . . ?
C10 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
P2 C16 H16A 107.5 . . ?
P2 C16 H16B 107.5 . . ?
C13 C16 P2 119.3(10) . . ?
C13 C16 H16A 107.5 . . ?
C13 C16 H16B 107.5 . . ?
H16A C16 H16B 107.0 . . ?
N1 C17 C18 117.7(14) . . ?
N2 C17 N1 123.7(15) . . ?
N2 C17 C18 118.5(15) . . ?
C19 C18 C17 119.2(18) . . ?
C23 C18 C17 124.3(19) . . ?
C23 C18 C19 116.4(16) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.9(17) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(17) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C24 123(2) . . ?
C22 C21 C20 118.5(17) . . ?
C22 C21 C24 119(2) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(17) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C22 121.1(17) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
P3 C24 H24A 108.1 . . ?
P3 C24 H24B 108.1 . . ?
C21 C24 P3 116.7(11) . . ?
C21 C24 H24A 108.1 . . ?
C21 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?

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
Ca1 P1 O11 Ca1 -38.8(9) 3_575 . . 3_565 ?
Ca1 P1 O11 Ca1 -96.4(5) 7_666 . . 3_565 ?
Ca1 P1 O12 Ca1 99.3(5) 3_565 . . 3_575 ?
Ca1 P1 O12 Ca1 -80.1(6) 3_565 . . 7_666 ?
Ca1 P1 O12 Ca1 -179.3(11) 3_575 . . 7_666 ?
Ca1 P1 O12 Ca1 179.3(11) 7_666 . . 3_575 ?
Ca1 P1 C8 C5 135.4(9) 3_575 . . . ?
Ca1 P1 C8 C5 -159.6(10) 7_666 . . . ?
Ca1 P1 C8 C5 -47.5(14) 3_565 . . . ?
Ca1 P2 O23 Ca1 37(3) 1_565 . . . ?
Ca1 P2 C16 C13 -2.1(18) 1_565 . . . ?
O11 P1 O12 Ca1 -48.7(8) . . . 7_666 ?
O11 P1 O12 Ca1 130.6(6) . . . 3_575 ?
O11 P1 C8 C5 -61.3(12) . . . . ?
O12 P1 O11 Ca1 -72.9(8) . . . 3_565 ?
O12 P1 C8 C5 169.1(10) . . . . ?
O13 P1 O11 Ca1 50.0(7) . . . 3_565 ?
O13 P1 O12 Ca1 7.3(8) . . . 3_575 ?
O13 P1 O12 Ca1 -172.0(6) . . . 7_666 ?
O13 P1 C8 C5 55.0(11) . . . . ?
O21 P2 O22 Ca1 -20.6(6) . . . 1_565 ?
O21 P2 O23 Ca1 102(3) . . . . ?
O21 P2 C16 C13 -66.4(14) . . . . ?
O22 P2 O21 Ca1 17.3(5) . . . 1_565 ?
O22 P2 O23 Ca1 -16(3) . . . . ?
O22 P2 C16 C13 46.1(15) . . . . ?
O23 P2 O21 Ca1 -109.4(5) . . . 1_565 ?
O23 P2 O22 Ca1 100.7(6) . . . 1_565 ?
O23 P2 C16 C13 175.8(12) . . . . ?
O31 P3 O33 Ca1 -29.4(10) . . . 2_675 ?
O31 P3 C24 C21 -60.8(15) . . . . ?
O32 P3 O33 Ca1 -149.1(8) . . . 2_675 ?
O32 P3 C24 C21 55.3(15) . . . . ?
O33 P3 C24 C21 177.4(13) . . . . ?
N1 C1 C2 C3 -177.0(13) . . . . ?
N1 C1 C2 C7 6(2) . . . . ?
N1 C17 C18 C19 178.4(14) . . . . ?
N1 C17 C18 C23 -4(2) . . . . ?
N2 C9 C10 C11 -176.1(14) . . . . ?
N2 C9 C10 C15 4(2) . . . . ?
N2 C17 C18 C19 -3(2) . . . . ?
N2 C17 C18 C23 174.2(14) . . . . ?
N3 C1 C2 C3 4(2) . . . . ?
N3 C1 C2 C7 -172.4(13) . . . . ?
N3 C9 C10 C11 2(2) . . . . ?
N3 C9 C10 C15 -178.3(14) . . . . ?
C1 N1 C17 N2 -5(2) . . . . ?
C1 N1 C17 C18 173.5(12) . . . . ?
C1 N3 C9 N2 0(2) . . . . ?
C1 N3 C9 C10 -178.0(12) . . . . ?
C1 C2 C3 C4 -178.6(13) . . . . ?
C1 C2 C7 C6 175.9(14) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C2 C7 C6 -1(2) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C3 C4 C5 C8 179.8(14) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C4 C5 C8 P1 87.9(15) . . . . ?
C5 C6 C7 C2 2(2) . . . . ?
C6 C5 C8 P1 -89.5(15) . . . . ?
C7 C2 C3 C4 -2(2) . . . . ?
C8 P1 O11 Ca1 163.2(7) . . . 3_565 ?
C8 P1 O12 Ca1 -103.9(7) . . . 3_575 ?
C8 P1 O12 Ca1 76.8(7) . . . 7_666 ?
C8 C5 C6 C7 177.5(13) . . . . ?
C9 N2 C17 N1 4(2) . . . . ?
C9 N2 C17 C18 -174.2(12) . . . . ?
C9 N3 C1 N1 -1(2) . . . . ?
C9 N3 C1 C2 177.9(12) . . . . ?
C9 C10 C11 C12 178.1(14) . . . . ?
C9 C10 C15 C14 -179.4(14) . . . . ?
C10 C11 C12 C13 4(2) . . . . ?
C11 C10 C15 C14 0(2) . . . . ?
C11 C12 C13 C14 -5(2) . . . . ?
C11 C12 C13 C16 179.5(14) . . . . ?
C12 C13 C14 C15 4(2) . . . . ?
C12 C13 C16 P2 90.1(19) . . . . ?
C13 C14 C15 C10 -2(2) . . . . ?
C14 C13 C16 P2 -84.9(17) . . . . ?
C15 C10 C11 C12 -2(2) . . . . ?
C16 P2 O21 Ca1 134.7(6) . . . 1_565 ?
C16 P2 O22 Ca1 -135.8(6) . . . 1_565 ?
C16 P2 O23 Ca1 -142(3) . . . . ?
C16 C13 C14 C15 179.2(14) . . . . ?
C17 N1 C1 N3 3(2) . . . . ?
C17 N1 C1 C2 -175.6(12) . . . . ?
C17 N2 C9 N3 -1(2) . . . . ?
C17 N2 C9 C10 176.5(12) . . . . ?
C17 C18 C19 C20 173.8(15) . . . . ?
C17 C18 C23 C22 -174.2(14) . . . . ?
C18 C19 C20 C21 2(3) . . . . ?
C19 C18 C23 C22 3(2) . . . . ?
C19 C20 C21 C22 1(3) . . . . ?
C19 C20 C21 C24 -177.5(15) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C20 C21 C24 P3 58(2) . . . . ?
C21 C22 C23 C18 -1(2) . . . . ?
C22 C21 C24 P3 -120.5(15) . . . . ?
C23 C18 C19 C20 -4(2) . . . . ?
C24 P3 O33 Ca1 93.1(10) . . . 2_675 ?
C24 C21 C22 C23 177.0(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
