# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_exp_14004_auto
_database_code_depnum_ccdc_archive 'CCDC 2373132'
loop_
_audit_author_name
_audit_author_address
'Xiu-Yuan Li'
;Xi an Technological University
China
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;
_audit_creation_date             2024-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H19 Ca2 N O12'
_chemical_formula_sum            'C20 H19 Ca2 N O12'
_chemical_formula_weight         545.52
_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'

_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                   10.2890(4)
_cell_length_b                   11.6704(6)
_cell_length_c                   12.4006(10)
_cell_angle_alpha                71.553(6)
_cell_angle_beta                 66.005(6)
_cell_angle_gamma                68.890(4)
_cell_volume                     1243.56(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4424
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7140
_cell_measurement_theta_min      2.8890
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
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    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10350
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.248
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  51.00   1.00    4.00    --   17.12 -99.00-150.00   69
  2  ω     48.00  75.00   1.00    4.00    --   17.12 178.00 -30.00   27
  3  ω    -51.00  36.00   1.00    4.00    --   17.12 -57.00 -30.00   87
  4  ω    -21.00  86.00   1.00    4.00    --   17.12  19.00 150.00  107
  5  ω    -34.00  11.00   1.00    4.00    --  -17.59 -77.00-120.00   45
  6  ω    -22.00   7.00   1.00    4.00    --  -17.59 -77.00   0.00   29
  7  ω    -39.00   4.00   1.00    4.00    --  -17.59 -77.00  90.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0186812000
_diffrn_orient_matrix_UB_12      0.0035122000
_diffrn_orient_matrix_UB_13      0.0608009000
_diffrn_orient_matrix_UB_21      0.0686753000
_diffrn_orient_matrix_UB_22      -0.0432450000
_diffrn_orient_matrix_UB_23      0.0017432000
_diffrn_orient_matrix_UB_31      0.0326530000
_diffrn_orient_matrix_UB_32      0.0503769000
_diffrn_orient_matrix_UB_33      -0.0195586000
_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                4516
_reflns_number_total             5460
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5460
_refine_ls_number_restraints     1852
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0760
_refine_ls_restrained_S_all      0.941
_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)+(0.1301P)²+3.4682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2305
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O12-C17
 1.22 with sigma of 0.01
 N6-C18 = N6-C19
 1.5 with sigma of 0.01
 N6-C17
 1.47 with sigma of 0.01
 H10B-H11A_$6
 2.1 with sigma of 0.01
 C20-C17
 1.47 with sigma of 0.01
 C1B-C1A = C20-C17
 1.47 with sigma of 0.01
 C19-C20
 2.8 with sigma of 0.02
 C17-C18 \\sim C17-C19
 with sigma of 0.01
 N1-C1C \\sim N6-C18
 with sigma of 0.02
 O13-C1A \\sim O12-C17
 with sigma of 0.02
 N1-C1A \\sim N6-C17
 with sigma of 0.02
 C1B-C1A \\sim C20-C17
 with sigma of 0.02
 N1-C1D \\sim N6-C19
 with sigma of 0.02
3. Rigid bond restraints
 C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O13, C1A, C1B, N1, C1C, C1D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C17, C19, N6, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9, C10, C15, C14, C13, C12, C11, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, C5, C6, C7, C2, C3, C4, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C18: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C19: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C17: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C20: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O13 \\sim C1A \\sim C1B \\sim N1 \\sim C1C \\sim C1D: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C19 \\sim N6 \\sim C18 \\sim C17 \\sim C20 \\sim O12: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 2A
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
C8 \\sim C5 \\sim C6 \\sim C7 \\sim C2 \\sim C3 \\sim C4 \\sim C1: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
C1 \\sim C1 \\sim C2 \\sim C2 \\sim C3 \\sim C3 \\sim C4 \\sim C4 \\sim C5
\\sim C5 \\sim C6 \\sim C6 \\sim C7 \\sim C7 \\sim C8 \\sim C8 \\sim C9 \\sim
C9 \\sim C10 \\sim C10 \\sim C11 \\sim C11 \\sim C12 \\sim C12 \\sim C13 \\sim
C13 \\sim C14 \\sim C14 \\sim C15 \\sim C15 \\sim C16 \\sim C16 \\sim C17 \\sim
C17 \\sim C18 \\sim C18 \\sim C19 \\sim C19 \\sim C20 \\sim C20 \\sim C1A \\sim
C1B \\sim C1C \\sim C1D: within 38A with sigma of 0.1 and sigma for terminal
atoms of 0.2 within 38A
Uanis(O13) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C18, N6, C19, C20, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, N6, C18, O12, C17, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, C1A, C1B, N1, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O12(0.5) C17(0.5) N6(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5)
 C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 O13(0.5) C1A(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) N1(0.5) C1C(0.5)
 H1CA(0.5) H1CB(0.5) H1CC(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5)
 Fixed X: C17(-0.22961)
 Fixed Y: C17(0.381241)
 Fixed Z: C17(0.24598)
7.a Riding coordinates:
 C18(H18A,H18B,H18C)
7.b Rotating group:
 O10(H10A,H10B), O11(H11A,H11B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C12(H12), C14(H14), C15(H15)
7.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,
 H1CC), C1D(H1DA,H1DB,H1DC)
;
_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
Ca1 Ca 0.75376(8) 0.04605(7) 0.78739(7) 0.0209(2) Uani 1 1 d . . . . .
Ca2 Ca -0.07503(8) 0.18549(7) 0.44616(7) 0.0209(2) Uani 1 1 d . . . . .
O1 O 0.6966(3) 0.1105(3) 0.6107(3) 0.0302(7) Uani 1 1 d . . . . .
O2 O 0.6873(4) 0.2090(3) 0.4299(3) 0.0388(8) Uani 1 1 d . . . . .
O3 O 0.0284(3) 0.0353(3) 0.5890(3) 0.0245(6) Uani 1 1 d . . . . .
O4 O 0.0043(4) 0.0178(4) 0.7782(3) 0.0388(8) Uani 1 1 d . . . . .
O5 O 0.1473(3) 0.1485(3) 0.2811(3) 0.0335(7) Uani 1 1 d . . . . .
O6 O 0.3616(4) 0.1488(3) 0.1388(3) 0.0387(8) Uani 1 1 d . . . . .
O7 O 0.1608(5) 0.6740(4) 0.4276(5) 0.0641(13) Uani 1 1 d . . . . .
O8 O 0.2433(6) 0.7509(4) 0.2299(5) 0.0719(14) Uani 1 1 d . . . . .
O9 O 0.1660(3) 0.2326(3) 0.4592(3) 0.0268(6) Uani 1 1 d . . . . .
O10 O 0.4966(4) 0.1344(5) 0.8907(4) 0.0625(12) Uani 1 1 d . . . . .
H10A H 0.455957 0.147452 0.964306 0.094 Uiso 1 1 d R U . . .
H10B H 0.423254 0.160674 0.862620 0.094 Uiso 1 1 d DR U . . .
O11 O 0.7482(5) -0.0212(5) 0.9951(3) 0.0608(12) Uani 1 1 d . . . . .
H11A H 0.672364 -0.009636 1.059343 0.091 Uiso 1 1 d R U . . .
H11B H 0.821430 -0.061989 1.021612 0.091 Uiso 1 1 d R U . . .
O12 O -0.1224(17) 0.3608(18) 0.2843(16) 0.108(5) Uani 0.5 1 d D U P A -1
C1 C 0.6314(4) 0.1521(4) 0.5343(4) 0.0230(8) Uani 1 1 d . U . . .
C2 C 0.4822(4) 0.1296(4) 0.5692(4) 0.0221(7) Uani 1 1 d . U . . .
C3 C 0.4339(4) 0.0447(4) 0.6730(4) 0.0266(8) Uani 1 1 d . U . . .
H3 H 0.491291 0.003614 0.722852 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3002(4) 0.0214(4) 0.7021(4) 0.0253(8) Uani 1 1 d . U . . .
H4 H 0.268828 -0.036313 0.771705 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2110(4) 0.0819(3) 0.6302(3) 0.0191(7) Uani 1 1 d . U . . .
C6 C 0.2596(4) 0.1694(3) 0.5264(3) 0.0188(7) Uani 1 1 d . U . . .
C7 C 0.3953(4) 0.1919(4) 0.4954(4) 0.0208(7) Uani 1 1 d . U . . .
H7 H 0.428244 0.248499 0.425358 0.025 Uiso 1 1 calc R U . . .
C8 C 0.0712(4) 0.0440(3) 0.6679(4) 0.0210(7) Uani 1 1 d . U . . .
C9 C 0.2535(5) 0.1961(4) 0.2210(4) 0.0254(8) Uani 1 1 d . U . . .
C10 C 0.2503(5) 0.3148(4) 0.2468(4) 0.0249(8) Uani 1 1 d . U . . .
C11 C 0.2034(4) 0.3311(3) 0.3643(4) 0.0206(7) Uani 1 1 d . U . . .
C12 C 0.1894(4) 0.4439(4) 0.3888(4) 0.0262(8) Uani 1 1 d . U . . .
H12 H 0.157779 0.453539 0.467945 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2233(5) 0.5424(4) 0.2932(4) 0.0308(9) Uani 1 1 d . U . . .
C14 C 0.2729(6) 0.5267(4) 0.1762(5) 0.0392(10) Uani 1 1 d . U . . .
H14 H 0.296685 0.592450 0.112768 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2876(6) 0.4132(4) 0.1524(4) 0.0376(10) Uani 1 1 d . U . . .
H15 H 0.322494 0.403006 0.073131 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2076(5) 0.6661(4) 0.3197(6) 0.0417(12) Uani 1 1 d . U . . .
C17 C -0.229610 0.381241 0.245980 0.114(3) Uani 0.5 1 d D U P A -1
N6 N -0.2796(16) 0.5138(8) 0.2411(19) 0.127(4) Uani 0.5 1 d D U P A -1
C18 C -0.219(3) 0.5897(19) 0.278(3) 0.140(5) Uani 0.5 1 d D U P A -1
H18A H -0.113777 0.555825 0.256828 0.210 Uiso 0.5 1 d R U P A -1
H18B H -0.262436 0.577725 0.364328 0.210 Uiso 0.5 1 d R U P A -1
H18C H -0.241647 0.677625 0.243738 0.210 Uiso 0.5 1 d R U P A -1
C19 C -0.4196(16) 0.6023(11) 0.220(2) 0.113(5) Uani 0.5 1 d D U P A -1
H19A H -0.439826 0.577024 0.163330 0.169 Uiso 0.5 1 calc R U P A -1
H19B H -0.408005 0.685857 0.188796 0.169 Uiso 0.5 1 calc R U P A -1
H19C H -0.500148 0.600515 0.294855 0.169 Uiso 0.5 1 calc R U P A -1
C20 C -0.3435(16) 0.3563(15) 0.2167(18) 0.093(4) Uani 0.5 1 d D U P A -1
H20A H -0.296632 0.292670 0.168983 0.140 Uiso 0.5 1 calc R U P A -1
H20B H -0.391108 0.431852 0.172354 0.140 Uiso 0.5 1 calc R U P A -1
H20C H -0.415564 0.328284 0.290019 0.140 Uiso 0.5 1 calc R U P A -1
O13 O 0.1000(10) 0.6266(10) -0.3030(9) 0.0342(15) Uani 0.5 1 d D U P B -2
C1A C 0.0844(16) 0.5731(11) -0.1942(10) 0.066(3) Uani 0.5 1 d D U P B -2
C1B C 0.031(2) 0.6448(16) -0.0973(14) 0.081(4) Uani 0.5 1 d D U P B -2
H1BA H 0.061461 0.720888 -0.129935 0.122 Uiso 0.5 1 calc R U P B -2
H1BB H 0.071345 0.595107 -0.034448 0.122 Uiso 0.5 1 calc R U P B -2
H1BC H -0.075020 0.664808 -0.064884 0.122 Uiso 0.5 1 calc R U P B -2
N1 N 0.0928(16) 0.4515(11) -0.1585(10) 0.076(3) Uani 0.5 1 d D U P B -2
C1C C 0.1389(15) 0.3833(16) -0.2589(14) 0.070(4) Uani 0.5 1 d D U P B -2
H1CA H 0.057114 0.357788 -0.253484 0.106 Uiso 0.5 1 calc R U P B -2
H1CB H 0.219651 0.310679 -0.251853 0.106 Uiso 0.5 1 calc R U P B -2
H1CC H 0.169033 0.438044 -0.335242 0.106 Uiso 0.5 1 calc R U P B -2
C1D C 0.076(2) 0.3819(16) -0.0333(13) 0.087(5) Uani 0.5 1 d D U P B -2
H1DA H 0.171510 0.348384 -0.022931 0.130 Uiso 0.5 1 calc R U P B -2
H1DB H 0.034176 0.314551 -0.017043 0.130 Uiso 0.5 1 calc R U P B -2
H1DC H 0.012889 0.437533 0.021438 0.130 Uiso 0.5 1 calc R U P B -2


_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 Ca2 4.1652(11) 2_656 ?
Ca1 Ca2 3.9116(12) 1_655 ?
Ca1 O1 2.323(3) . ?
Ca1 O3 2.887(3) 1_655 ?
Ca1 O4 2.437(3) 1_655 ?
Ca1 O5 2.401(3) 2_656 ?
Ca1 O6 2.677(3) 2_656 ?
Ca1 O8 2.321(4) 2_666 ?
Ca1 O10 2.412(4) . ?
Ca1 O11 2.427(4) . ?
Ca1 C9 2.889(4) 2_656 ?
Ca2 O1 2.627(3) 1_455 ?
Ca2 O2 2.445(3) 1_455 ?
Ca2 O3 2.590(3) 2_556 ?
Ca2 O3 2.360(3) . ?
Ca2 O5 2.377(3) . ?
Ca2 O7 2.319(4) 2_566 ?
Ca2 O9 2.801(3) . ?
Ca2 O12 2.435(15) . ?
O1 C1 1.256(5) . ?
O2 C1 1.254(5) . ?
O3 C8 1.268(5) . ?
O4 C8 1.248(5) . ?
O5 C9 1.254(5) . ?
O6 C9 1.253(5) . ?
O7 C16 1.246(7) . ?
O8 C16 1.259(7) . ?
O9 C6 1.385(4) . ?
O9 C11 1.396(5) . ?
O10 H10A 0.8736 . ?
O10 H10B 0.8741 . ?
O11 H11A 0.8647 . ?
O11 H11B 0.8639 . ?
O12 C17 1.290(8) . ?
C1 C2 1.513(5) . ?
C2 C3 1.383(6) . ?
C2 C7 1.393(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(5) . ?
C5 C6 1.401(5) . ?
C5 C8 1.504(5) . ?
C6 C7 1.390(5) . ?
C7 H7 0.9300 . ?
C9 C10 1.504(5) . ?
C10 C11 1.388(6) . ?
C10 C15 1.393(6) . ?
C11 C12 1.389(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(6) . ?
C13 C14 1.377(7) . ?
C13 C16 1.519(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(6) . ?
C15 H15 0.9300 . ?
C17 N6 1.434(8) . ?
C17 C20 1.499(7) . ?
N6 C18 1.508(9) . ?
N6 C19 1.507(9) . ?
C18 H18A 0.9604 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O13 C1A 1.264(13) . ?
C1A C1B 1.489(9) . ?
C1A N1 1.327(14) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
N1 C1C 1.512(15) . ?
N1 C1D 1.479(14) . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?

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
Ca2 Ca1 Ca2 59.51(2) 1_655 2_656 ?
O1 Ca1 Ca2 40.61(7) . 1_655 ?
O1 Ca1 Ca2 73.38(8) . 2_656 ?
O1 Ca1 O3 72.67(9) . 1_655 ?
O1 Ca1 O4 119.79(11) . 1_655 ?
O1 Ca1 O5 79.88(12) . 2_656 ?
O1 Ca1 O6 92.07(11) . 2_656 ?
O1 Ca1 O10 87.64(14) . . ?
O1 Ca1 O11 165.48(13) . . ?
O1 Ca1 C9 83.59(12) . 2_656 ?
O3 Ca1 Ca2 37.91(5) 1_655 2_656 ?
O3 Ca1 Ca2 36.87(5) 1_655 1_655 ?
O3 Ca1 C9 92.16(10) 1_655 2_656 ?
O4 Ca1 Ca2 80.00(8) 1_655 1_655 ?
O4 Ca1 Ca2 66.48(9) 1_655 2_656 ?
O4 Ca1 O3 48.04(9) 1_655 1_655 ?
O4 Ca1 O6 121.27(12) 1_655 2_656 ?
O4 Ca1 C9 105.30(13) 1_655 2_656 ?
O5 Ca1 Ca2 83.33(8) 2_656 1_655 ?
O5 Ca1 Ca2 29.17(7) 2_656 2_656 ?
O5 Ca1 O3 67.07(9) 2_656 1_655 ?
O5 Ca1 O4 85.37(12) 2_656 1_655 ?
O5 Ca1 O6 50.84(10) 2_656 2_656 ?
O5 Ca1 O10 125.14(14) 2_656 . ?
O5 Ca1 O11 102.48(15) 2_656 . ?
O5 Ca1 C9 25.32(11) 2_656 2_656 ?
O6 Ca1 Ca2 79.93(7) 2_656 2_656 ?
O6 Ca1 Ca2 122.26(8) 2_656 1_655 ?
O6 Ca1 O3 117.82(9) 2_656 1_655 ?
O6 Ca1 C9 25.66(11) 2_656 2_656 ?
O8 Ca1 Ca2 122.56(15) 2_666 2_656 ?
O8 Ca1 Ca2 71.70(14) 2_666 1_655 ?
O8 Ca1 O1 89.22(15) 2_666 . ?
O8 Ca1 O3 84.76(16) 2_666 1_655 ?
O8 Ca1 O4 77.46(16) 2_666 1_655 ?
O8 Ca1 O5 151.67(17) 2_666 2_656 ?
O8 Ca1 O6 156.67(16) 2_666 2_656 ?
O8 Ca1 O10 79.93(19) 2_666 . ?
O8 Ca1 O11 94.60(18) 2_666 . ?
O8 Ca1 C9 172.75(16) 2_666 2_656 ?
O10 Ca1 Ca2 118.83(12) . 1_655 ?
O10 Ca1 Ca2 149.33(11) . 2_656 ?
O10 Ca1 O3 155.20(14) . 1_655 ?
O10 Ca1 O4 143.74(14) . 1_655 ?
O10 Ca1 O6 76.86(14) . 2_656 ?
O10 Ca1 O11 79.27(16) . . ?
O10 Ca1 C9 100.66(14) . 2_656 ?
O11 Ca1 Ca2 153.43(10) . 1_655 ?
O11 Ca1 Ca2 115.56(12) . 2_656 ?
O11 Ca1 O3 121.60(12) . 1_655 ?
O11 Ca1 O4 74.74(12) . 1_655 ?
O11 Ca1 O6 78.93(13) . 2_656 ?
O11 Ca1 C9 92.60(15) . 2_656 ?
C9 Ca1 Ca2 54.29(8) 2_656 2_656 ?
C9 Ca1 Ca2 101.97(9) 2_656 1_655 ?
O1 Ca2 O9 132.92(9) 1_455 . ?
O2 Ca2 O1 51.15(10) 1_455 1_455 ?
O2 Ca2 O3 80.51(11) 1_455 2_556 ?
O2 Ca2 O9 163.65(11) 1_455 . ?
O3 Ca2 O1 77.27(10) . 1_455 ?
O3 Ca2 O1 76.95(10) 2_556 1_455 ?
O3 Ca2 O2 125.78(10) . 1_455 ?
O3 Ca2 O3 71.70(10) . 2_556 ?
O3 Ca2 O5 93.98(11) . . ?
O3 Ca2 O9 115.46(9) 2_556 . ?
O3 Ca2 O9 66.06(9) . . ?
O3 Ca2 O12 164.2(3) . . ?
O5 Ca2 O1 149.64(10) . 1_455 ?
O5 Ca2 O2 121.05(12) . 1_455 ?
O5 Ca2 O3 72.71(9) . 2_556 ?
O5 Ca2 O9 64.35(10) . . ?
O5 Ca2 O12 76.4(5) . . ?
O7 Ca2 O1 79.40(13) 2_566 1_455 ?
O7 Ca2 O2 97.01(15) 2_566 1_455 ?
O7 Ca2 O3 87.50(16) 2_566 . ?
O7 Ca2 O3 151.33(15) 2_566 2_556 ?
O7 Ca2 O5 129.79(13) 2_566 . ?
O7 Ca2 O9 70.82(13) 2_566 . ?
O7 Ca2 O12 89.1(5) 2_566 . ?
O12 Ca2 O1 117.3(4) . 1_455 ?
O12 Ca2 O2 70.0(3) . 1_455 ?
O12 Ca2 O3 116.1(5) . 2_556 ?
O12 Ca2 O9 98.2(3) . . ?
Ca1 O1 Ca2 104.24(10) . 1_655 ?
C1 O1 Ca1 164.8(3) . . ?
C1 O1 Ca2 89.0(2) . 1_655 ?
C1 O2 Ca2 97.6(2) . 1_655 ?
Ca2 O3 Ca1 98.86(9) 2_556 1_455 ?
Ca2 O3 Ca1 95.88(9) . 1_455 ?
Ca2 O3 Ca2 108.30(10) . 2_556 ?
C8 O3 Ca1 81.7(2) . 1_455 ?
C8 O3 Ca2 118.5(2) . 2_556 ?
C8 O3 Ca2 133.0(2) . . ?
C8 O4 Ca1 103.3(2) . 1_455 ?
Ca2 O5 Ca1 121.33(12) . 2_656 ?
C9 O5 Ca1 99.7(2) . 2_656 ?
C9 O5 Ca2 138.0(3) . . ?
C9 O6 Ca1 86.7(2) . 2_656 ?
C16 O7 Ca2 143.1(4) . 2_566 ?
C16 O8 Ca1 132.4(4) . 2_666 ?
C6 O9 Ca2 133.3(2) . . ?
C6 O9 C11 118.2(3) . . ?
C11 O9 Ca2 107.7(2) . . ?
Ca1 O10 H10A 127.8 . . ?
Ca1 O10 H10B 127.6 . . ?
H10A O10 H10B 104.6 . . ?
Ca1 O11 H11A 127.7 . . ?
Ca1 O11 H11B 127.8 . . ?
H11A O11 H11B 104.4 . . ?
C17 O12 Ca2 121.9(10) . . ?
O1 C1 Ca2 65.3(2) . 1_655 ?
O1 C1 C2 118.5(4) . . ?
O2 C1 Ca2 56.9(2) . 1_655 ?
O2 C1 O1 122.1(4) . . ?
O2 C1 C2 119.4(4) . . ?
C2 C1 Ca2 174.3(3) . 1_655 ?
C3 C2 C1 119.8(3) . . ?
C3 C2 C7 120.1(3) . . ?
C7 C2 C1 120.1(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.2(3) . . ?
C4 C5 C8 116.9(3) . . ?
C6 C5 C8 124.8(3) . . ?
O9 C6 C5 117.2(3) . . ?
O9 C6 C7 122.5(3) . . ?
C7 C6 C5 120.3(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
O3 C8 Ca1 73.4(2) . 1_455 ?
O3 C8 C5 120.0(3) . . ?
O4 C8 Ca1 52.7(2) . 1_455 ?
O4 C8 O3 122.5(3) . . ?
O4 C8 C5 117.4(3) . . ?
C5 C8 Ca1 159.3(3) . 1_455 ?
O5 C9 Ca1 55.0(2) . 2_656 ?
O5 C9 C10 119.0(4) . . ?
O6 C9 Ca1 67.6(2) . 2_656 ?
O6 C9 O5 122.1(4) . . ?
O6 C9 C10 118.9(4) . . ?
C10 C9 Ca1 170.8(3) . 2_656 ?
C11 C10 C9 121.1(4) . . ?
C11 C10 C15 118.7(4) . . ?
C15 C10 C9 120.1(4) . . ?
C10 C11 O9 118.9(3) . . ?
C10 C11 C12 121.4(4) . . ?
C12 C11 O9 119.7(4) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(4) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C16 119.1(4) . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 C16 120.7(4) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(4) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.1(4) . . ?
C14 C15 H15 119.9 . . ?
O7 C16 O8 126.3(5) . . ?
O7 C16 C13 117.2(5) . . ?
O8 C16 C13 116.5(5) . . ?
O12 C17 N6 96.1(10) . . ?
O12 C17 C20 159.9(11) . . ?
N6 C17 C20 103.2(8) . . ?
C17 N6 C18 127.0(10) . . ?
C17 N6 C19 127.1(9) . . ?
C19 N6 C18 105.0(15) . . ?
N6 C18 H18A 108.6 . . ?
N6 C18 H18B 105.2 . . ?
N6 C18 H18C 114.5 . . ?
H18A C18 H18B 109.4 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O13 C1A C1B 122.1(12) . . ?
O13 C1A N1 120.8(11) . . ?
N1 C1A C1B 116.3(12) . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1A N1 C1C 114.8(11) . . ?
C1A N1 C1D 124.1(12) . . ?
C1D N1 C1C 120.8(13) . . ?
N1 C1C H1CA 109.5 . . ?
N1 C1C H1CB 109.5 . . ?
N1 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
N1 C1D H1DA 109.5 . . ?
N1 C1D H1DB 109.5 . . ?
N1 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 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
Ca1 O1 C1 Ca2 150.9(11) . . . 1_655 ?
Ca1 O1 C1 O2 147.5(9) . . . . ?
Ca1 O1 C1 C2 -33.9(13) . . . . ?
Ca1 O3 C8 O4 19.9(4) 1_455 . . . ?
Ca1 O3 C8 C5 -162.7(3) 1_455 . . . ?
Ca1 O4 C8 O3 -24.2(5) 1_455 . . . ?
Ca1 O4 C8 C5 158.3(3) 1_455 . . . ?
Ca1 O5 C9 O6 9.2(5) 2_656 . . . ?
Ca1 O5 C9 C10 -171.8(3) 2_656 . . . ?
Ca1 O6 C9 O5 -8.1(4) 2_656 . . . ?
Ca1 O6 C9 C10 172.8(4) 2_656 . . . ?
Ca1 O8 C16 O7 0.8(9) 2_666 . . . ?
Ca1 O8 C16 C13 -179.2(4) 2_666 . . . ?
Ca2 O1 C1 O2 -3.4(4) 1_655 . . . ?
Ca2 O1 C1 C2 175.2(3) 1_655 . . . ?
Ca2 O2 C1 O1 3.7(5) 1_655 . . . ?
Ca2 O2 C1 C2 -174.9(3) 1_655 . . . ?
Ca2 O3 C8 Ca1 -95.64(18) 2_556 . . 1_455 ?
Ca2 O3 C8 Ca1 90.4(3) . . . 1_455 ?
Ca2 O3 C8 O4 -75.7(5) 2_556 . . . ?
Ca2 O3 C8 O4 110.3(4) . . . . ?
Ca2 O3 C8 C5 101.7(3) 2_556 . . . ?
Ca2 O3 C8 C5 -72.3(5) . . . . ?
Ca2 O5 C9 Ca1 167.7(5) . . . 2_656 ?
Ca2 O5 C9 O6 176.8(3) . . . . ?
Ca2 O5 C9 C10 -4.1(7) . . . . ?
Ca2 O7 C16 O8 10.6(10) 2_566 . . . ?
Ca2 O7 C16 C13 -169.4(4) 2_566 . . . ?
Ca2 O9 C6 C5 -19.0(5) . . . . ?
Ca2 O9 C6 C7 162.2(3) . . . . ?
Ca2 O9 C11 C10 -62.6(4) . . . . ?
Ca2 O9 C11 C12 115.7(3) . . . . ?
Ca2 O12 C17 N6 135.5(14) . . . . ?
Ca2 O12 C17 C20 -28(4) . . . . ?
O1 C1 C2 C3 -12.7(6) . . . . ?
O1 C1 C2 C7 169.0(4) . . . . ?
O2 C1 C2 C3 165.9(4) . . . . ?
O2 C1 C2 C7 -12.4(6) . . . . ?
O5 C9 C10 C11 42.5(6) . . . . ?
O5 C9 C10 C15 -134.3(5) . . . . ?
O6 C9 C10 C11 -138.4(4) . . . . ?
O6 C9 C10 C15 44.8(6) . . . . ?
O9 C6 C7 C2 177.1(3) . . . . ?
O9 C11 C12 C13 -178.3(4) . . . . ?
O12 C17 N6 C18 -3(3) . . . . ?
O12 C17 N6 C19 -170(2) . . . . ?
C1 C2 C3 C4 -177.7(4) . . . . ?
C1 C2 C7 C6 178.8(3) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C2 C7 C6 0.5(6) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C3 C4 C5 C8 177.0(4) . . . . ?
C4 C5 C6 O9 -177.1(3) . . . . ?
C4 C5 C6 C7 1.7(6) . . . . ?
C4 C5 C8 Ca1 92.4(8) . . . 1_455 ?
C4 C5 C8 O3 -141.3(4) . . . . ?
C4 C5 C8 O4 36.3(5) . . . . ?
C5 C6 C7 C2 -1.6(6) . . . . ?
C6 O9 C11 C10 108.9(4) . . . . ?
C6 O9 C11 C12 -72.8(5) . . . . ?
C6 C5 C8 Ca1 -90.1(8) . . . 1_455 ?
C6 C5 C8 O3 36.2(6) . . . . ?
C6 C5 C8 O4 -146.2(4) . . . . ?
C7 C2 C3 C4 0.6(6) . . . . ?
C8 C5 C6 O9 5.4(6) . . . . ?
C8 C5 C6 C7 -175.8(4) . . . . ?
C9 C10 C11 O9 3.2(6) . . . . ?
C9 C10 C11 C12 -175.0(4) . . . . ?
C9 C10 C15 C14 174.6(4) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C11 O9 C6 C5 172.1(3) . . . . ?
C11 O9 C6 C7 -6.7(5) . . . . ?
C11 C10 C15 C14 -2.2(7) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C11 C12 C13 C16 179.8(4) . . . . ?
C12 C13 C14 C15 0.9(8) . . . . ?
C12 C13 C16 O7 -1.8(7) . . . . ?
C12 C13 C16 O8 178.2(5) . . . . ?
C13 C14 C15 C10 0.9(8) . . . . ?
C14 C13 C16 O7 179.3(5) . . . . ?
C14 C13 C16 O8 -0.6(7) . . . . ?
C15 C10 C11 O9 -180.0(4) . . . . ?
C15 C10 C11 C12 1.8(6) . . . . ?
C16 C13 C14 C15 179.8(5) . . . . ?
C20 C17 N6 C18 172(2) . . . . ?
C20 C17 N6 C19 4(2) . . . . ?
O13 C1A N1 C1C 7(2) . . . . ?
O13 C1A N1 C1D 179.7(15) . . . . ?
C1B C1A N1 C1C 176.5(13) . . . . ?
C1B C1A N1 C1D -10(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 75.1 27.7 ?
2 0.500 0.500 0.500 29.0 7.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.186
_oxdiff_exptl_absorpt_empirical_full_min 0.763
