# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_a_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2224143'
loop_
_audit_author_name
_audit_author_address
DMPA
;guizhou university
China
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_date             2023-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(Cd Cl4), C42 H48 Ca N28 O17, C5 H9 O4, 12[H2O]'
_chemical_formula_sum            'C47 H81 Ca Cd2 Cl8 N28 O33'
_chemical_formula_weight         1898.68
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.852(3)
_cell_length_b                   17.108(3)
_cell_length_c                   29.168(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.92(3)
_cell_angle_gamma                90
_cell_volume                     8378(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1340 before and 0.0780 after correction.
The Ratio of minimum to maximum transmission is 0.8517.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3820
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            254259
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.387
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_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                19379
_reflns_number_total             25102
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.218
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         25102
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0949
_refine_ls_restrained_S_all      1.024
_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)+(0.1004P)²+61.8883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2506
_refine_ls_wR_factor_ref         0.2609
_refine_special_details          SQUEEZE
_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 C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 Ca03-H20B \\sim Ca03-H20A
 with sigma of 0.02
 Ca03-H21A \\sim Ca03-H21B
 with sigma of 0.02
 Ca03-H19A \\sim Ca03-H19B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 O17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5.a Riding coordinates:
 O20(H20A,H20B)
5.b Free rotating group:
 O21(H21A,H21B), O19(H19A,H19B)
5.c Ternary CH refined with riding coordinates:
 C21(H21), C23(H23), C25(H25), C20(H20), C18(H18), C22(H22), C24(H24),
 C19(H19), C16(H16), C26(H26), C27(H27), C17(H17), C28(H28), C15(H15)
5.d Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C10(H10A,H10B), C8(H8A,H8B), C38(H38A,H38B), C2(H2A,H2B),
 C6(H6A,H6B), C30(H30A,H30B), C42(H42A,H42B), C34(H34A,H34B), C32(H32A,H32B),
 C40(H40A,H40B), C12(H12A,H12B), C4(H4A,H4B), C14(H14A,H14B), C43(H43A,H43B)
5.e Aromatic/amide H refined with riding coordinates:
 C46(H46)
5.f Tetrahedral OH refined with riding coordinates:
 O16(H16A), O17(H17A)
5.g Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C)
5.h Idealised tetrahedral OH refined as rotating group:
 O18(H18A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 1.24855(3) 0.56473(3) 0.66967(2) 0.04792(13) Uani 1 1 d . . . . .
Cd1 Cd 0.23663(3) 0.28478(3) 0.51087(2) 0.04857(13) Uani 1 1 d . . . . .
Ca03 Ca 0.59622(6) -0.00253(6) 0.66693(3) 0.02771(19) Uani 1 1 d D . . . .
Cl4 Cl 0.36123(9) 0.26865(11) 0.47225(5) 0.0482(4) Uani 1 1 d . . . . .
Cl8 Cl 1.34992(10) 0.61848(12) 0.62298(5) 0.0540(4) Uani 1 1 d . . . . .
Cl2 Cl 0.24716(12) 0.40041(12) 0.55956(6) 0.0587(4) Uani 1 1 d . . . . .
Cl5 Cl 1.11904(10) 0.58205(12) 0.62444(7) 0.0584(4) Uani 1 1 d . . . . .
Cl6 Cl 1.27668(12) 0.43082(12) 0.69697(8) 0.0652(5) Uani 1 1 d . . . . .
Cl1 Cl 0.11079(10) 0.28102(14) 0.46211(7) 0.0634(5) Uani 1 1 d . . . . .
Cl7 Cl 1.24638(14) 0.64622(17) 0.74011(9) 0.0805(7) Uani 1 1 d . . . . .
Cl3 Cl 0.23509(17) 0.16941(17) 0.56302(11) 0.0888(8) Uani 1 1 d . . . . .
O11 O 0.6228(2) 0.0633(2) 0.73751(13) 0.0330(8) Uani 1 1 d . . . . .
O4 O 0.8674(2) 0.36886(19) 0.85668(13) 0.0318(7) Uani 1 1 d . . . . .
O6 O 0.9258(2) 0.5086(2) 0.65359(14) 0.0385(9) Uani 1 1 d . . . . .
O5 O 0.9874(3) 0.4310(2) 0.78429(13) 0.0358(8) Uani 1 1 d . . . . .
O12 O 0.8501(2) 0.0728(2) 0.74713(13) 0.0351(8) Uani 1 1 d . . . . .
O2 O 0.5247(3) 0.4354(2) 0.72268(17) 0.0435(10) Uani 1 1 d . . . . .
O10 O 0.5068(3) 0.1077(2) 0.65518(13) 0.0387(9) Uani 1 1 d . . . . .
N19 N 0.6668(2) 0.1276(2) 0.80371(13) 0.0245(7) Uani 1 1 d . . . . .
N4 N 0.6693(2) 0.2513(2) 0.84347(15) 0.0274(8) Uani 1 1 d . . . . .
O7 O 0.7618(3) 0.5633(3) 0.57276(15) 0.0409(9) Uani 1 1 d . . . . .
N20 N 0.8094(2) 0.1192(2) 0.81605(14) 0.0275(8) Uani 1 1 d . . . . .
O3 O 0.6379(2) 0.3798(2) 0.82491(16) 0.0406(9) Uani 1 1 d . . . . .
N5 N 0.8136(2) 0.2460(2) 0.85461(14) 0.0264(8) Uani 1 1 d . . . . .
N18 N 0.5418(2) 0.1439(2) 0.77599(14) 0.0275(8) Uani 1 1 d . . . . .
N22 N 1.0367(3) 0.1867(3) 0.75254(16) 0.0331(9) Uani 1 1 d . . . . .
N21 N 0.9341(3) 0.1420(2) 0.79890(15) 0.0289(8) Uani 1 1 d . . . . .
N12 N 0.7099(3) 0.4676(3) 0.52299(15) 0.0320(9) Uani 1 1 d . . . . .
N8 N 1.0534(3) 0.3648(2) 0.73021(15) 0.0300(8) Uani 1 1 d . . . . .
N7 N 1.0387(3) 0.3071(2) 0.79711(15) 0.0306(8) Uani 1 1 d . . . . .
N28 N 0.5921(3) 0.3108(3) 0.52348(16) 0.0340(9) Uani 1 1 d . . . . .
N3 N 0.5516(3) 0.2767(2) 0.80619(16) 0.0315(9) Uani 1 1 d . . . . .
N2 N 0.4671(3) 0.3176(3) 0.73818(17) 0.0335(9) Uani 1 1 d . . . . .
O9 O 0.5900(3) 0.1828(2) 0.54861(17) 0.0509(11) Uani 1 1 d . . . . .
O8 O 0.7964(4) 0.2203(3) 0.5166(2) 0.0583(13) Uani 1 1 d . . . . .
N23 N 1.0873(3) 0.2413(3) 0.69324(17) 0.0359(10) Uani 1 1 d . . . . .
N1 N 0.4556(3) 0.3619(2) 0.66680(17) 0.0313(9) Uani 1 1 d . . . . .
N6 N 0.9427(2) 0.2587(2) 0.84722(15) 0.0280(8) Uani 1 1 d . . . . .
N10 N 0.9623(3) 0.4557(3) 0.58578(15) 0.0308(8) Uani 1 1 d . . . . .
N14 N 0.4984(3) 0.4107(3) 0.59489(17) 0.0353(9) Uani 1 1 d . . . . .
N27 N 0.7248(3) 0.3318(3) 0.49874(17) 0.0386(10) Uani 1 1 d . . . . .
N16 N 0.4489(3) 0.2277(2) 0.63943(15) 0.0291(8) Uani 1 1 d . . . . .
N9 N 1.0224(3) 0.4119(2) 0.65251(15) 0.0295(8) Uani 1 1 d . . . . .
N17 N 0.4533(3) 0.1828(2) 0.71076(15) 0.0289(8) Uani 1 1 d . . . . .
N15 N 0.5008(3) 0.2755(2) 0.56971(16) 0.0337(9) Uani 1 1 d . . . . .
O1 O 0.5718(3) 0.5243(3) 0.60652(19) 0.0530(12) Uani 1 1 d . . . . .
N11 N 0.8415(3) 0.4765(3) 0.53714(16) 0.0358(9) Uani 1 1 d . . . . .
N13 N 0.5736(3) 0.4499(3) 0.54038(18) 0.0360(10) Uani 1 1 d . . . . .
O14 O 1.0039(3) 0.1948(3) 0.57519(18) 0.0554(12) Uani 1 1 d . . . . .
N24 N 1.0693(3) 0.2941(3) 0.61598(17) 0.0365(10) Uani 1 1 d . . . . .
C21 C 0.9314(3) 0.1755(3) 0.84496(16) 0.0259(9) Uani 1 1 d . . . . .
H21 H 0.967262 0.148073 0.867806 0.031 Uiso 1 1 calc R U . . .
N25 N 0.9828(3) 0.3240(3) 0.55765(17) 0.0416(11) Uani 1 1 d . . . . .
O13 O 1.0259(4) 0.1226(3) 0.68227(17) 0.0565(13) Uani 1 1 d . . . . .
O20 O 0.7353(3) -0.0207(3) 0.6914(2) 0.0671(17) Uani 1 1 d . . . . .
H20A H 0.762879 0.008463 0.710238 0.101 Uiso 1 1 d DR U . . .
H20B H 0.758799 -0.064747 0.693508 0.101 Uiso 1 1 d DR U . . .
C7 C 0.8632(3) 0.1079(3) 0.78402(17) 0.0270(9) Uani 1 1 d . . . . .
C39 C 0.6210(3) 0.3095(3) 0.82443(16) 0.0268(9) Uani 1 1 d . . . . .
C31 C 0.7709(3) 0.5082(3) 0.54704(17) 0.0301(9) Uani 1 1 d . . . . .
O21 O 0.5005(4) -0.0310(3) 0.6026(2) 0.0676(16) Uani 1 1 d G . . . .
H21A H 0.478394 -0.001529 0.581771 0.101 Uiso 1 1 d DG U . . .
H21B H 0.461370 -0.060322 0.599552 0.101 Uiso 1 1 d DG U . . .
C37 C 0.8739(3) 0.2984(3) 0.85297(15) 0.0256(8) Uani 1 1 d . . . . .
C36 C 1.0180(3) 0.2968(3) 0.84397(16) 0.0265(9) Uani 1 1 d . . . . .
H36A H 1.059321 0.266243 0.860813 0.032 Uiso 1 1 calc R U . . .
H36B H 1.016587 0.347627 0.858594 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6333(3) 0.1753(3) 0.83825(16) 0.0257(8) Uani 1 1 d . . . . .
H23 H 0.632605 0.147920 0.867729 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6110(3) 0.1067(3) 0.76907(16) 0.0250(8) Uani 1 1 d . . . . .
C33 C 0.9656(3) 0.4638(3) 0.63264(18) 0.0294(9) Uani 1 1 d . . . . .
C10 C 0.4684(3) 0.1298(3) 0.74792(17) 0.0288(9) Uani 1 1 d . . . . .
H10A H 0.469607 0.077153 0.735656 0.035 Uiso 1 1 calc R U . . .
H10B H 0.424520 0.132550 0.767345 0.035 Uiso 1 1 calc R U . . .
C25 C 0.4178(3) 0.2592(3) 0.71414(17) 0.0274(9) Uani 1 1 d . . . . .
H25 H 0.365467 0.255844 0.726306 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5632(3) 0.2497(3) 0.54747(18) 0.0332(10) Uani 1 1 d . . . . .
N26 N 0.8556(3) 0.3410(3) 0.51341(19) 0.0426(11) Uani 1 1 d . . . . .
C20 C 1.0835(3) 0.2509(3) 0.77354(18) 0.0287(9) Uani 1 1 d . . . . .
H20 H 1.130578 0.232513 0.792544 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7354(3) 0.0776(3) 0.81538(18) 0.0281(9) Uani 1 1 d . . . . .
H8A H 0.730741 0.054562 0.845411 0.034 Uiso 1 1 calc R U . . .
H8B H 0.735442 0.035493 0.793140 0.034 Uiso 1 1 calc R U . . .
C18 C 1.0683(3) 0.3778(3) 0.61704(18) 0.0305(10) Uani 1 1 d . . . . .
H18 H 1.122120 0.399714 0.618020 0.037 Uiso 1 1 calc R U . . .
C22 C 0.8432(3) 0.1650(3) 0.85441(16) 0.0245(8) Uani 1 1 d . . . . .
H22 H 0.837932 0.138728 0.883855 0.029 Uiso 1 1 calc R U . . .
C38 C 0.7401(3) 0.2656(3) 0.87395(16) 0.0273(9) Uani 1 1 d . . . . .
H38A H 0.741503 0.320468 0.882391 0.033 Uiso 1 1 calc R U . . .
H38B H 0.736622 0.235498 0.901886 0.033 Uiso 1 1 calc R U . . .
C5 C 1.0472(3) 0.1781(3) 0.70707(19) 0.0345(10) Uani 1 1 d . . . . .
C24 C 0.5473(3) 0.1933(3) 0.81612(17) 0.0277(9) Uani 1 1 d . . . . .
H24 H 0.506318 0.181188 0.836920 0.033 Uiso 1 1 calc R U . . .
C2 C 0.9375(4) 0.3121(4) 0.5141(2) 0.0412(13) Uani 1 1 d . . . . .
H2A H 0.936338 0.256638 0.507026 0.049 Uiso 1 1 calc R U . . .
H2B H 0.964091 0.338427 0.490213 0.049 Uiso 1 1 calc R U . . .
C6 C 1.0069(3) 0.1230(3) 0.77888(18) 0.0308(10) Uani 1 1 d . . . . .
H6A H 0.997709 0.077932 0.758962 0.037 Uiso 1 1 calc R U . . .
H6B H 1.047098 0.108824 0.803247 0.037 Uiso 1 1 calc R U . . .
C19 C 1.1058(3) 0.2958(3) 0.73022(19) 0.0306(10) Uani 1 1 d . . . . .
H19 H 1.162204 0.310647 0.732697 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8324(4) 0.4201(3) 0.50016(18) 0.0359(11) Uani 1 1 d . . . . .
H16 H 0.858001 0.437634 0.473034 0.043 Uiso 1 1 calc R U . . .
C41 C 0.4870(3) 0.3776(3) 0.7105(2) 0.0338(11) Uani 1 1 d . . . . .
C35 C 1.0227(3) 0.3732(3) 0.77161(17) 0.0284(9) Uani 1 1 d . . . . .
C30 C 0.6304(3) 0.4962(3) 0.5180(2) 0.0333(10) Uani 1 1 d . . . . .
H30A H 0.613198 0.499327 0.485483 0.040 Uiso 1 1 calc R U . . .
H30B H 0.630061 0.548903 0.530348 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4735(3) 0.1678(3) 0.66755(17) 0.0265(9) Uani 1 1 d . . . . .
O16 O 0.6803(3) 0.4056(3) 0.7010(3) 0.080(2) Uani 1 1 d . . . . .
H16A H 0.637157 0.416691 0.710350 0.119 Uiso 1 1 calc R U . . .
C42 C 0.4472(3) 0.4219(3) 0.6317(2) 0.0347(11) Uani 1 1 d . . . . .
H42A H 0.392269 0.423003 0.618651 0.042 Uiso 1 1 calc R U . . .
H42B H 0.458989 0.472259 0.645913 0.042 Uiso 1 1 calc R U . . .
C34 C 1.0585(3) 0.4285(3) 0.69847(19) 0.0343(11) Uani 1 1 d . . . . .
H34A H 1.114204 0.441380 0.696538 0.041 Uiso 1 1 calc R U . . .
H34B H 1.032749 0.473898 0.710423 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4107(3) 0.2903(3) 0.66357(18) 0.0276(9) Uani 1 1 d . . . . .
H26 H 0.355241 0.298541 0.651557 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4796(3) 0.3555(3) 0.55796(19) 0.0324(10) Uani 1 1 d . . . . .
H27 H 0.424196 0.360021 0.545052 0.039 Uiso 1 1 calc R U . . .
C17 C 1.0186(3) 0.3986(3) 0.57182(19) 0.0345(11) Uani 1 1 d . . . . .
H17 H 1.051743 0.419538 0.548704 0.041 Uiso 1 1 calc R U . . .
C32 C 0.9169(3) 0.5077(3) 0.55536(19) 0.0340(10) Uani 1 1 d . . . . .
H32A H 0.948014 0.520726 0.529940 0.041 Uiso 1 1 calc R U . . .
H32B H 0.907555 0.555704 0.571741 0.041 Uiso 1 1 calc R U . . .
C1 C 0.7931(4) 0.2910(4) 0.5103(2) 0.0451(14) Uani 1 1 d . . . . .
C40 C 0.4836(3) 0.3204(3) 0.7882(2) 0.0375(12) Uani 1 1 d . . . . .
H40A H 0.491042 0.374583 0.797472 0.045 Uiso 1 1 calc R U . . .
H40B H 0.437204 0.301012 0.802187 0.045 Uiso 1 1 calc R U . . .
C3 C 1.0175(4) 0.2629(4) 0.5820(2) 0.0398(12) Uani 1 1 d . . . . .
C28 C 0.5393(3) 0.3781(3) 0.52242(18) 0.0331(10) Uani 1 1 d . . . . .
H28 H 0.511979 0.385680 0.491704 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4465(3) 0.2232(3) 0.58980(17) 0.0330(10) Uani 1 1 d . . . . .
H12A H 0.458612 0.170056 0.581190 0.040 Uiso 1 1 calc R U . . .
H12B H 0.392749 0.234829 0.576973 0.040 Uiso 1 1 calc R U . . .
C4 C 1.1186(4) 0.2480(4) 0.6484(2) 0.0393(12) Uani 1 1 d . . . . .
H4A H 1.171196 0.271215 0.652280 0.047 Uiso 1 1 calc R U . . .
H4B H 1.124099 0.195970 0.635749 0.047 Uiso 1 1 calc R U . . .
O19 O 0.6565(4) 0.0651(4) 0.6077(3) 0.085(2) Uani 1 1 d G . . . .
H19A H 0.650204 0.112938 0.589706 0.127 Uiso 1 1 d DG U . . .
H19B H 0.714268 0.070815 0.598812 0.127 Uiso 1 1 d DG U . . .
C14 C 0.6475(4) 0.2966(3) 0.4883(2) 0.0421(13) Uani 1 1 d . . . . .
H14A H 0.654178 0.240678 0.484852 0.051 Uiso 1 1 calc R U . . .
H14B H 0.624344 0.316951 0.459131 0.051 Uiso 1 1 calc R U . . .
C29 C 0.5507(3) 0.4672(3) 0.5834(2) 0.0356(11) Uani 1 1 d . . . . .
C15 C 0.7399(3) 0.4132(3) 0.49016(18) 0.0328(10) Uani 1 1 d . . . . .
H15 H 0.722637 0.427824 0.458375 0.039 Uiso 1 1 calc R U . . .
C45 C 0.7635(4) 0.3033(4) 0.6807(3) 0.0508(15) Uani 1 1 d . . . . .
C44 C 0.6845(4) 0.3312(5) 0.6952(3) 0.061(2) Uani 1 1 d . . . . .
O18 O 0.8353(5) 0.1823(5) 0.6719(3) 0.099(2) Uani 1 1 d . . . . .
H18A H 0.843803 0.140199 0.684880 0.148 Uiso 1 1 calc R U . . .
O15 O 0.6305(5) 0.2875(4) 0.7015(5) 0.136(5) Uani 1 1 d . . . . .
C46 C 0.8331(6) 0.3418(7) 0.7083(4) 0.084(3) Uani 1 1 d . . . . .
H46 H 0.873486 0.371030 0.696776 0.101 Uiso 1 1 calc R U . . .
C43 C 0.7635(7) 0.2135(6) 0.6846(4) 0.083(3) Uani 1 1 d . . . . .
H43A H 0.756006 0.198532 0.716009 0.100 Uiso 1 1 calc R U . . .
H43B H 0.719517 0.192238 0.664773 0.100 Uiso 1 1 calc R U . . .
C47 C 0.7722(10) 0.3290(8) 0.6291(5) 0.126(6) Uani 1 1 d . . . . .
H47A H 0.726823 0.311148 0.609795 0.190 Uiso 1 1 calc R U . . .
H47B H 0.819762 0.306544 0.618792 0.190 Uiso 1 1 calc R U . . .
H47C H 0.775341 0.384972 0.627490 0.190 Uiso 1 1 calc R U . . .
O17 O 0.8249(8) 0.3251(7) 0.7536(5) 0.147(4) Uani 1 1 d . U . . .
H17A H 0.859806 0.347669 0.769895 0.221 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
Cd2 Cl8 2.4530(18) . ?
Cd2 Cl5 2.469(2) . ?
Cd2 Cl6 2.458(2) . ?
Cd2 Cl7 2.486(2) . ?
Cd1 Cl4 2.4818(17) . ?
Cd1 Cl2 2.433(2) . ?
Cd1 Cl1 2.451(2) . ?
Cd1 Cl3 2.493(2) . ?
Ca03 O11 2.355(4) . ?
Ca03 O4 2.401(3) 2_646 ?
Ca03 O5 2.377(4) 2_646 ?
Ca03 O10 2.420(4) . ?
Ca03 O20 2.412(5) . ?
Ca03 O21 2.417(5) . ?
Ca03 O19 2.379(6) . ?
O11 C9 1.213(6) . ?
O4 C37 1.215(6) . ?
O6 C33 1.216(6) . ?
O5 C35 1.227(6) . ?
O12 C7 1.235(6) . ?
O2 C41 1.213(6) . ?
O10 C11 1.240(6) . ?
N19 C23 1.448(6) . ?
N19 C9 1.368(6) . ?
N19 C8 1.454(6) . ?
N4 C39 1.373(6) . ?
N4 C23 1.438(6) . ?
N4 C38 1.447(6) . ?
O7 C31 1.222(6) . ?
N20 C7 1.370(7) . ?
N20 C8 1.435(6) . ?
N20 C22 1.442(6) . ?
O3 C39 1.234(6) . ?
N5 C37 1.359(6) . ?
N5 C22 1.474(6) . ?
N5 C38 1.445(6) . ?
N18 C9 1.358(6) . ?
N18 C10 1.445(6) . ?
N18 C24 1.440(6) . ?
N22 C20 1.457(7) . ?
N22 C5 1.361(7) . ?
N22 C6 1.447(7) . ?
N21 C21 1.465(6) . ?
N21 C7 1.367(6) . ?
N21 C6 1.439(6) . ?
N12 C31 1.381(7) . ?
N12 C30 1.423(7) . ?
N12 C15 1.456(7) . ?
N8 C19 1.475(6) . ?
N8 C35 1.361(6) . ?
N8 C34 1.437(6) . ?
N7 C36 1.450(6) . ?
N7 C20 1.434(6) . ?
N7 C35 1.367(6) . ?
N28 C13 1.369(7) . ?
N28 C28 1.454(7) . ?
N28 C14 1.465(8) . ?
N3 C39 1.364(6) . ?
N3 C24 1.459(6) . ?
N3 C40 1.431(7) . ?
N2 C25 1.444(6) . ?
N2 C41 1.365(7) . ?
N2 C40 1.464(8) . ?
O9 C13 1.231(7) . ?
O8 C1 1.225(8) . ?
N23 C5 1.355(7) . ?
N23 C19 1.439(7) . ?
N23 C4 1.457(7) . ?
N1 C41 1.363(7) . ?
N1 C42 1.449(7) . ?
N1 C26 1.438(6) . ?
N6 C21 1.438(6) . ?
N6 C37 1.366(6) . ?
N6 C36 1.436(6) . ?
N10 C33 1.370(7) . ?
N10 C17 1.445(6) . ?
N10 C32 1.431(7) . ?
N14 C42 1.445(7) . ?
N14 C27 1.447(7) . ?
N14 C29 1.369(7) . ?
N27 C1 1.363(9) . ?
N27 C14 1.444(8) . ?
N27 C15 1.441(7) . ?
N16 C11 1.356(6) . ?
N16 C26 1.460(6) . ?
N16 C12 1.446(7) . ?
N9 C33 1.395(6) . ?
N9 C18 1.465(6) . ?
N9 C34 1.452(7) . ?
N17 C10 1.419(6) . ?
N17 C25 1.444(6) . ?
N17 C11 1.358(7) . ?
N15 C13 1.355(7) . ?
N15 C27 1.448(6) . ?
N15 C12 1.440(7) . ?
O1 C29 1.223(7) . ?
N11 C31 1.363(7) . ?
N11 C16 1.445(7) . ?
N11 C32 1.437(7) . ?
N13 C30 1.441(7) . ?
N13 C28 1.437(7) . ?
N13 C29 1.376(8) . ?
O14 C3 1.200(8) . ?
N24 C18 1.433(7) . ?
N24 C3 1.371(8) . ?
N24 C4 1.438(8) . ?
C21 H21 0.9800 . ?
C21 C22 1.544(7) . ?
N25 C2 1.440(8) . ?
N25 C17 1.456(8) . ?
N25 C3 1.368(8) . ?
O13 C5 1.229(7) . ?
O20 H20A 0.8499 . ?
O20 H20B 0.8504 . ?
O21 H21A 0.8510 . ?
O21 H21B 0.8269 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C23 H23 0.9800 . ?
C23 C24 1.565(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C25 H25 0.9800 . ?
C25 C26 1.563(7) . ?
N26 C2 1.466(8) . ?
N26 C16 1.451(8) . ?
N26 C1 1.354(9) . ?
C20 H20 0.9800 . ?
C20 C19 1.552(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C18 H18 0.9800 . ?
C18 C17 1.542(8) . ?
C22 H22 0.9800 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C24 H24 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C19 H19 0.9800 . ?
C16 H16 0.9800 . ?
C16 C15 1.565(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O16 H16A 0.8200 . ?
O16 C44 1.286(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C26 H26 0.9800 . ?
C27 H27 0.9800 . ?
C27 C28 1.554(8) . ?
C17 H17 0.9800 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C28 H28 0.9800 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O19 H19A 0.9726 . ?
O19 H19B 1.0328 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9800 . ?
C45 C44 1.509(10) . ?
C45 C46 1.517(12) . ?
C45 C43 1.541(12) . ?
C45 C47 1.586(15) . ?
C44 O15 1.204(10) . ?
O18 H18A 0.8200 . ?
O18 C43 1.401(12) . ?
C46 H46 0.9300 . ?
C46 O17 1.371(16) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
O17 H17A 0.8200 . ?

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
Cl8 Cd2 Cl5 106.51(7) . . ?
Cl8 Cd2 Cl6 113.90(7) . . ?
Cl8 Cd2 Cl7 108.00(7) . . ?
Cl5 Cd2 Cl7 107.41(9) . . ?
Cl6 Cd2 Cl5 114.95(7) . . ?
Cl6 Cd2 Cl7 105.72(10) . . ?
Cl4 Cd1 Cl3 104.02(8) . . ?
Cl2 Cd1 Cl4 109.46(7) . . ?
Cl2 Cd1 Cl1 112.10(8) . . ?
Cl2 Cd1 Cl3 106.95(10) . . ?
Cl1 Cd1 Cl4 117.22(6) . . ?
Cl1 Cd1 Cl3 106.23(9) . . ?
O11 Ca03 O4 130.89(14) . 2_646 ?
O11 Ca03 O5 77.49(14) . 2_646 ?
O11 Ca03 O10 79.67(14) . . ?
O11 Ca03 O20 72.30(15) . . ?
O11 Ca03 O21 147.04(19) . . ?
O11 Ca03 O19 110.0(2) . . ?
O4 Ca03 O10 147.65(14) 2_646 . ?
O4 Ca03 O20 72.59(15) 2_646 . ?
O4 Ca03 O21 76.26(16) 2_646 . ?
O5 Ca03 O4 84.97(14) 2_646 2_646 ?
O5 Ca03 O10 93.64(15) 2_646 . ?
O5 Ca03 O20 111.9(2) 2_646 . ?
O5 Ca03 O21 88.7(2) 2_646 . ?
O5 Ca03 O19 168.5(2) 2_646 . ?
O20 Ca03 O10 136.09(17) . . ?
O20 Ca03 O21 140.4(2) . . ?
O21 Ca03 O10 71.40(17) . . ?
O19 Ca03 O4 95.9(2) . 2_646 ?
O19 Ca03 O10 79.50(19) . . ?
O19 Ca03 O20 79.2(2) . . ?
O19 Ca03 O21 80.4(3) . . ?
C9 O11 Ca03 157.7(3) . . ?
C37 O4 Ca03 148.8(4) . 2_656 ?
C35 O5 Ca03 153.3(4) . 2_656 ?
C11 O10 Ca03 153.7(3) . . ?
C23 N19 C8 121.2(4) . . ?
C9 N19 C23 112.1(4) . . ?
C9 N19 C8 120.1(4) . . ?
C39 N4 C23 112.6(4) . . ?
C39 N4 C38 123.7(4) . . ?
C23 N4 C38 122.4(4) . . ?
C7 N20 C8 123.1(4) . . ?
C7 N20 C22 111.4(4) . . ?
C8 N20 C22 124.4(4) . . ?
C37 N5 C22 111.5(4) . . ?
C37 N5 C38 122.0(4) . . ?
C38 N5 C22 121.5(4) . . ?
C9 N18 C10 122.8(4) . . ?
C9 N18 C24 113.6(4) . . ?
C24 N18 C10 123.4(4) . . ?
C5 N22 C20 112.3(4) . . ?
C5 N22 C6 121.1(5) . . ?
C6 N22 C20 123.0(4) . . ?
C7 N21 C21 111.2(4) . . ?
C7 N21 C6 121.8(4) . . ?
C6 N21 C21 123.8(4) . . ?
C31 N12 C30 122.1(4) . . ?
C31 N12 C15 111.7(4) . . ?
C30 N12 C15 122.1(4) . . ?
C35 N8 C19 110.9(4) . . ?
C35 N8 C34 122.7(4) . . ?
C34 N8 C19 122.5(4) . . ?
C20 N7 C36 123.4(4) . . ?
C35 N7 C36 124.1(4) . . ?
C35 N7 C20 112.4(4) . . ?
C13 N28 C28 111.8(5) . . ?
C13 N28 C14 120.5(5) . . ?
C28 N28 C14 122.8(5) . . ?
C39 N3 C24 112.4(4) . . ?
C39 N3 C40 124.1(4) . . ?
C40 N3 C24 122.1(4) . . ?
C25 N2 C40 124.0(5) . . ?
C41 N2 C25 113.2(4) . . ?
C41 N2 C40 122.1(5) . . ?
C5 N23 C19 112.0(4) . . ?
C5 N23 C4 123.9(5) . . ?
C19 N23 C4 123.5(5) . . ?
C41 N1 C42 121.8(4) . . ?
C41 N1 C26 112.9(4) . . ?
C26 N1 C42 122.6(4) . . ?
C37 N6 C21 112.8(4) . . ?
C37 N6 C36 123.1(4) . . ?
C36 N6 C21 124.1(4) . . ?
C33 N10 C17 112.3(4) . . ?
C33 N10 C32 122.0(4) . . ?
C32 N10 C17 125.1(4) . . ?
C42 N14 C27 122.2(5) . . ?
C29 N14 C42 121.7(4) . . ?
C29 N14 C27 112.5(5) . . ?
C1 N27 C14 124.4(5) . . ?
C1 N27 C15 112.3(5) . . ?
C15 N27 C14 122.4(5) . . ?
C11 N16 C26 112.8(4) . . ?
C11 N16 C12 123.1(4) . . ?
C12 N16 C26 123.1(4) . . ?
C33 N9 C18 110.2(4) . . ?
C33 N9 C34 118.6(4) . . ?
C34 N9 C18 121.6(4) . . ?
C10 N17 C25 125.0(4) . . ?
C11 N17 C10 123.1(4) . . ?
C11 N17 C25 111.9(4) . . ?
C13 N15 C27 112.3(4) . . ?
C13 N15 C12 122.7(4) . . ?
C12 N15 C27 122.0(5) . . ?
C31 N11 C16 112.7(5) . . ?
C31 N11 C32 122.3(5) . . ?
C32 N11 C16 123.9(5) . . ?
C28 N13 C30 124.6(5) . . ?
C29 N13 C30 122.9(5) . . ?
C29 N13 C28 112.4(5) . . ?
C18 N24 C4 122.8(5) . . ?
C3 N24 C18 113.4(5) . . ?
C3 N24 C4 123.8(5) . . ?
N21 C21 H21 111.7 . . ?
N21 C21 C22 103.0(4) . . ?
N6 C21 N21 114.5(4) . . ?
N6 C21 H21 111.7 . . ?
N6 C21 C22 103.5(4) . . ?
C22 C21 H21 111.7 . . ?
C2 N25 C17 123.4(5) . . ?
C3 N25 C2 121.4(5) . . ?
C3 N25 C17 111.9(5) . . ?
Ca03 O20 H20A 125.3 . . ?
Ca03 O20 H20B 124.7 . . ?
H20A O20 H20B 104.4 . . ?
O12 C7 N20 125.7(5) . . ?
O12 C7 N21 124.7(5) . . ?
N21 C7 N20 109.6(4) . . ?
O3 C39 N4 125.1(5) . . ?
O3 C39 N3 126.4(5) . . ?
N3 C39 N4 108.5(4) . . ?
O7 C31 N12 125.0(5) . . ?
O7 C31 N11 126.6(5) . . ?
N11 C31 N12 108.5(4) . . ?
Ca03 O21 H21A 131.1 . . ?
Ca03 O21 H21B 132.8 . . ?
H21A O21 H21B 89.2 . . ?
O4 C37 N5 125.2(5) . . ?
O4 C37 N6 126.0(4) . . ?
N5 C37 N6 108.7(4) . . ?
N7 C36 H36A 108.8 . . ?
N7 C36 H36B 108.8 . . ?
N6 C36 N7 113.7(4) . . ?
N6 C36 H36A 108.8 . . ?
N6 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
N19 C23 H23 112.1 . . ?
N19 C23 C24 103.1(4) . . ?
N4 C23 N19 113.4(4) . . ?
N4 C23 H23 112.1 . . ?
N4 C23 C24 103.4(4) . . ?
C24 C23 H23 112.1 . . ?
O11 C9 N19 125.0(4) . . ?
O11 C9 N18 126.8(4) . . ?
N18 C9 N19 108.2(4) . . ?
O6 C33 N10 126.0(5) . . ?
O6 C33 N9 125.5(5) . . ?
N10 C33 N9 108.5(4) . . ?
N18 C10 H10A 108.6 . . ?
N18 C10 H10B 108.6 . . ?
N17 C10 N18 114.5(4) . . ?
N17 C10 H10A 108.6 . . ?
N17 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N2 C25 H25 111.3 . . ?
N2 C25 C26 102.5(4) . . ?
N17 C25 N2 115.8(4) . . ?
N17 C25 H25 111.3 . . ?
N17 C25 C26 104.0(4) . . ?
C26 C25 H25 111.3 . . ?
O9 C13 N28 125.3(6) . . ?
O9 C13 N15 126.0(5) . . ?
N15 C13 N28 108.7(4) . . ?
C16 N26 C2 123.4(5) . . ?
C1 N26 C2 120.9(5) . . ?
C1 N26 C16 112.4(5) . . ?
N22 C20 H20 112.2 . . ?
N22 C20 C19 101.0(4) . . ?
N7 C20 N22 114.7(4) . . ?
N7 C20 H20 112.2 . . ?
N7 C20 C19 103.5(4) . . ?
C19 C20 H20 112.2 . . ?
N19 C8 H8A 109.1 . . ?
N19 C8 H8B 109.1 . . ?
N20 C8 N19 112.6(4) . . ?
N20 C8 H8A 109.1 . . ?
N20 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N9 C18 H18 111.7 . . ?
N9 C18 C17 103.4(4) . . ?
N24 C18 N9 114.9(4) . . ?
N24 C18 H18 111.7 . . ?
N24 C18 C17 102.6(5) . . ?
C17 C18 H18 111.7 . . ?
N20 C22 N5 113.7(4) . . ?
N20 C22 C21 104.3(4) . . ?
N20 C22 H22 111.8 . . ?
N5 C22 C21 102.9(3) . . ?
N5 C22 H22 111.8 . . ?
C21 C22 H22 111.8 . . ?
N4 C38 H38A 108.7 . . ?
N4 C38 H38B 108.7 . . ?
N5 C38 N4 114.3(4) . . ?
N5 C38 H38A 108.7 . . ?
N5 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
N23 C5 N22 108.3(5) . . ?
O13 C5 N22 126.9(5) . . ?
O13 C5 N23 124.7(5) . . ?
N18 C24 N3 114.4(4) . . ?
N18 C24 C23 102.2(4) . . ?
N18 C24 H24 112.3 . . ?
N3 C24 C23 102.4(4) . . ?
N3 C24 H24 112.3 . . ?
C23 C24 H24 112.3 . . ?
N25 C2 N26 113.0(5) . . ?
N25 C2 H2A 109.0 . . ?
N25 C2 H2B 109.0 . . ?
N26 C2 H2A 109.0 . . ?
N26 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N22 C6 H6A 109.0 . . ?
N22 C6 H6B 109.0 . . ?
N21 C6 N22 113.1(4) . . ?
N21 C6 H6A 109.0 . . ?
N21 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N8 C19 C20 102.1(4) . . ?
N8 C19 H19 111.7 . . ?
N23 C19 N8 115.3(4) . . ?
N23 C19 C20 103.8(4) . . ?
N23 C19 H19 111.7 . . ?
C20 C19 H19 111.7 . . ?
N11 C16 N26 114.5(5) . . ?
N11 C16 H16 111.9 . . ?
N11 C16 C15 103.3(4) . . ?
N26 C16 H16 111.9 . . ?
N26 C16 C15 102.7(5) . . ?
C15 C16 H16 111.9 . . ?
O2 C41 N2 126.0(6) . . ?
O2 C41 N1 126.0(6) . . ?
N1 C41 N2 108.0(4) . . ?
O5 C35 N8 125.6(5) . . ?
O5 C35 N7 125.5(5) . . ?
N8 C35 N7 108.9(4) . . ?
N12 C30 N13 114.9(4) . . ?
N12 C30 H30A 108.5 . . ?
N12 C30 H30B 108.5 . . ?
N13 C30 H30A 108.5 . . ?
N13 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
O10 C11 N16 125.0(5) . . ?
O10 C11 N17 125.6(4) . . ?
N16 C11 N17 109.3(4) . . ?
C44 O16 H16A 109.5 . . ?
N1 C42 H42A 108.8 . . ?
N1 C42 H42B 108.8 . . ?
N14 C42 N1 113.8(4) . . ?
N14 C42 H42A 108.8 . . ?
N14 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
N8 C34 N9 113.8(4) . . ?
N8 C34 H34A 108.8 . . ?
N8 C34 H34B 108.8 . . ?
N9 C34 H34A 108.8 . . ?
N9 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
N1 C26 N16 113.9(4) . . ?
N1 C26 C25 103.4(4) . . ?
N1 C26 H26 112.3 . . ?
N16 C26 C25 101.8(4) . . ?
N16 C26 H26 112.3 . . ?
C25 C26 H26 112.3 . . ?
N14 C27 N15 114.1(4) . . ?
N14 C27 H27 111.9 . . ?
N14 C27 C28 102.8(4) . . ?
N15 C27 H27 111.9 . . ?
N15 C27 C28 103.5(4) . . ?
C28 C27 H27 111.9 . . ?
N10 C17 N25 114.0(5) . . ?
N10 C17 C18 103.7(4) . . ?
N10 C17 H17 111.9 . . ?
N25 C17 C18 102.9(4) . . ?
N25 C17 H17 111.9 . . ?
C18 C17 H17 111.9 . . ?
N10 C32 N11 114.0(4) . . ?
N10 C32 H32A 108.7 . . ?
N10 C32 H32B 108.7 . . ?
N11 C32 H32A 108.7 . . ?
N11 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
O8 C1 N27 124.8(7) . . ?
O8 C1 N26 126.1(7) . . ?
N26 C1 N27 109.2(5) . . ?
N3 C40 N2 115.2(4) . . ?
N3 C40 H40A 108.5 . . ?
N3 C40 H40B 108.5 . . ?
N2 C40 H40A 108.5 . . ?
N2 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
O14 C3 N24 126.8(6) . . ?
O14 C3 N25 126.0(6) . . ?
N25 C3 N24 107.2(5) . . ?
N28 C28 C27 102.6(4) . . ?
N28 C28 H28 111.3 . . ?
N13 C28 N28 116.3(4) . . ?
N13 C28 C27 103.5(4) . . ?
N13 C28 H28 111.3 . . ?
C27 C28 H28 111.3 . . ?
N16 C12 H12A 108.7 . . ?
N16 C12 H12B 108.7 . . ?
N15 C12 N16 114.2(4) . . ?
N15 C12 H12A 108.7 . . ?
N15 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N23 C4 H4A 108.8 . . ?
N23 C4 H4B 108.8 . . ?
N24 C4 N23 113.6(5) . . ?
N24 C4 H4A 108.8 . . ?
N24 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
Ca03 O19 H19A 140.1 . . ?
Ca03 O19 H19B 134.3 . . ?
H19A O19 H19B 81.2 . . ?
N28 C14 H14A 108.8 . . ?
N28 C14 H14B 108.8 . . ?
N27 C14 N28 113.7(5) . . ?
N27 C14 H14A 108.8 . . ?
N27 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N14 C29 N13 108.0(5) . . ?
O1 C29 N14 126.3(6) . . ?
O1 C29 N13 125.7(5) . . ?
N12 C15 C16 103.1(4) . . ?
N12 C15 H15 111.6 . . ?
N27 C15 N12 115.2(4) . . ?
N27 C15 C16 103.2(5) . . ?
N27 C15 H15 111.6 . . ?
C16 C15 H15 111.6 . . ?
C44 C45 C46 111.9(7) . . ?
C44 C45 C43 106.8(7) . . ?
C44 C45 C47 109.5(8) . . ?
C46 C45 C43 113.5(8) . . ?
C46 C45 C47 104.6(9) . . ?
C43 C45 C47 110.4(8) . . ?
O16 C44 C45 114.3(7) . . ?
O15 C44 O16 122.9(8) . . ?
O15 C44 C45 122.8(8) . . ?
C43 O18 H18A 109.5 . . ?
C45 C46 H46 126.7 . . ?
O17 C46 C45 106.5(10) . . ?
O17 C46 H46 126.7 . . ?
C45 C43 H43A 109.5 . . ?
C45 C43 H43B 109.5 . . ?
O18 C43 C45 110.7(9) . . ?
O18 C43 H43A 109.5 . . ?
O18 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 O17 H17A 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
Ca03 O11 C9 N19 -170.7(6) . . . . ?
Ca03 O11 C9 N18 8.0(13) . . . . ?
Ca03 O4 C37 N5 -141.6(5) 2_656 . . . ?
Ca03 O4 C37 N6 39.5(10) 2_656 . . . ?
Ca03 O5 C35 N8 163.9(6) 2_656 . . . ?
Ca03 O5 C35 N7 -17.1(12) 2_656 . . . ?
Ca03 O10 C11 N16 150.3(6) . . . . ?
Ca03 O10 C11 N17 -32.4(12) . . . . ?
N19 C23 C24 N18 8.1(5) . . . . ?
N19 C23 C24 N3 -110.6(4) . . . . ?
N4 C23 C24 N18 126.5(4) . . . . ?
N4 C23 C24 N3 7.7(5) . . . . ?
N22 C20 C19 N8 105.8(4) . . . . ?
N22 C20 C19 N23 -14.3(5) . . . . ?
N21 C21 C22 N20 6.8(4) . . . . ?
N21 C21 C22 N5 -112.2(4) . . . . ?
N7 C20 C19 N8 -13.3(5) . . . . ?
N7 C20 C19 N23 -133.4(4) . . . . ?
N2 C25 C26 N1 -1.0(5) . . . . ?
N2 C25 C26 N16 117.3(4) . . . . ?
N6 C21 C22 N20 126.3(4) . . . . ?
N6 C21 C22 N5 7.3(5) . . . . ?
N14 C27 C28 N28 112.2(4) . . . . ?
N14 C27 C28 N13 -9.2(5) . . . . ?
N9 C18 C17 N10 12.7(5) . . . . ?
N9 C18 C17 N25 -106.4(5) . . . . ?
N17 C25 C26 N1 -122.1(4) . . . . ?
N17 C25 C26 N16 -3.7(4) . . . . ?
N15 C27 C28 N28 -6.8(5) . . . . ?
N15 C27 C28 N13 -128.2(4) . . . . ?
N11 C16 C15 N12 0.4(5) . . . . ?
N11 C16 C15 N27 -119.8(5) . . . . ?
N24 C18 C17 N10 132.5(4) . . . . ?
N24 C18 C17 N25 13.5(5) . . . . ?
C21 N21 C7 O12 -177.2(5) . . . . ?
C21 N21 C7 N20 3.2(5) . . . . ?
C21 N21 C6 N22 -91.2(6) . . . . ?
C21 N6 C37 O4 178.7(5) . . . . ?
C21 N6 C37 N5 -0.4(6) . . . . ?
C21 N6 C36 N7 81.9(6) . . . . ?
C7 N20 C8 N19 -110.6(5) . . . . ?
C7 N20 C22 N5 105.8(5) . . . . ?
C7 N20 C22 C21 -5.5(5) . . . . ?
C7 N21 C21 N6 -117.9(4) . . . . ?
C7 N21 C21 C22 -6.3(5) . . . . ?
C7 N21 C6 N22 111.0(5) . . . . ?
C39 N4 C23 N19 105.6(5) . . . . ?
C39 N4 C23 C24 -5.3(5) . . . . ?
C39 N4 C38 N5 -111.7(5) . . . . ?
C39 N3 C24 N18 -117.9(5) . . . . ?
C39 N3 C24 C23 -8.2(5) . . . . ?
C39 N3 C40 N2 109.2(6) . . . . ?
C31 N12 C30 N13 -114.5(6) . . . . ?
C31 N12 C15 N27 116.6(5) . . . . ?
C31 N12 C15 C16 4.9(6) . . . . ?
C31 N11 C16 N26 -116.6(5) . . . . ?
C31 N11 C16 C15 -5.7(6) . . . . ?
C31 N11 C32 N10 115.3(6) . . . . ?
C37 N5 C22 N20 -120.3(4) . . . . ?
C37 N5 C22 C21 -8.2(5) . . . . ?
C37 N5 C38 N4 125.8(5) . . . . ?
C37 N6 C21 N21 106.7(5) . . . . ?
C37 N6 C21 C22 -4.7(5) . . . . ?
C37 N6 C36 N7 -98.3(5) . . . . ?
C36 N7 C20 N22 83.1(6) . . . . ?
C36 N7 C20 C19 -167.8(4) . . . . ?
C36 N7 C35 O5 -2.0(8) . . . . ?
C36 N7 C35 N8 177.1(4) . . . . ?
C36 N6 C21 N21 -73.5(6) . . . . ?
C36 N6 C21 C22 175.1(4) . . . . ?
C36 N6 C37 O4 -1.1(8) . . . . ?
C36 N6 C37 N5 179.8(4) . . . . ?
C23 N19 C9 O11 -175.5(5) . . . . ?
C23 N19 C9 N18 5.6(5) . . . . ?
C23 N19 C8 N20 -83.0(5) . . . . ?
C23 N4 C39 O3 179.0(5) . . . . ?
C23 N4 C39 N3 0.4(6) . . . . ?
C23 N4 C38 N5 82.3(6) . . . . ?
C9 N19 C23 N4 -119.8(4) . . . . ?
C9 N19 C23 C24 -8.6(5) . . . . ?
C9 N19 C8 N20 127.8(5) . . . . ?
C9 N18 C10 N17 -94.6(6) . . . . ?
C9 N18 C24 N3 104.3(5) . . . . ?
C9 N18 C24 C23 -5.6(5) . . . . ?
C33 N10 C17 N25 103.5(5) . . . . ?
C33 N10 C17 C18 -7.6(6) . . . . ?
C33 N10 C32 N11 -101.1(6) . . . . ?
C33 N9 C18 N24 -125.2(5) . . . . ?
C33 N9 C18 C17 -14.2(6) . . . . ?
C33 N9 C34 N8 126.7(5) . . . . ?
C10 N18 C9 O11 6.6(8) . . . . ?
C10 N18 C9 N19 -174.5(4) . . . . ?
C10 N18 C24 N3 -80.8(6) . . . . ?
C10 N18 C24 C23 169.4(4) . . . . ?
C10 N17 C25 N2 71.3(6) . . . . ?
C10 N17 C25 C26 -177.1(4) . . . . ?
C10 N17 C11 O10 0.1(8) . . . . ?
C10 N17 C11 N16 177.8(4) . . . . ?
C25 N2 C41 O2 176.4(5) . . . . ?
C25 N2 C41 N1 -2.2(6) . . . . ?
C25 N2 C40 N3 89.1(6) . . . . ?
C25 N17 C10 N18 -83.2(6) . . . . ?
C25 N17 C11 O10 178.1(5) . . . . ?
C25 N17 C11 N16 -4.3(6) . . . . ?
C13 N28 C28 N13 122.7(5) . . . . ?
C13 N28 C28 C27 10.6(6) . . . . ?
C13 N28 C14 N27 -117.2(6) . . . . ?
C13 N15 C27 N14 -109.7(5) . . . . ?
C13 N15 C27 C28 1.2(6) . . . . ?
C13 N15 C12 N16 114.5(6) . . . . ?
N26 C16 C15 N12 119.7(4) . . . . ?
N26 C16 C15 N27 -0.5(5) . . . . ?
C20 N22 C5 N23 -11.0(6) . . . . ?
C20 N22 C5 O13 167.8(6) . . . . ?
C20 N22 C6 N21 82.2(6) . . . . ?
C20 N7 C36 N6 -90.9(6) . . . . ?
C20 N7 C35 O5 -177.7(5) . . . . ?
C20 N7 C35 N8 1.3(6) . . . . ?
C8 N19 C23 N4 88.7(5) . . . . ?
C8 N19 C23 C24 -160.2(4) . . . . ?
C8 N19 C9 O11 -23.6(7) . . . . ?
C8 N19 C9 N18 157.4(4) . . . . ?
C8 N20 C7 O12 13.5(8) . . . . ?
C8 N20 C7 N21 -166.9(4) . . . . ?
C8 N20 C22 N5 -85.8(5) . . . . ?
C8 N20 C22 C21 162.9(4) . . . . ?
C18 N9 C33 O6 -169.8(5) . . . . ?
C18 N9 C33 N10 10.2(6) . . . . ?
C18 N9 C34 N8 -90.4(6) . . . . ?
C18 N24 C3 O14 -176.0(6) . . . . ?
C18 N24 C3 N25 2.9(6) . . . . ?
C18 N24 C4 N23 77.7(7) . . . . ?
C22 N20 C7 O12 -177.9(5) . . . . ?
C22 N20 C7 N21 1.7(5) . . . . ?
C22 N20 C8 N19 82.3(6) . . . . ?
C22 N5 C37 O4 -173.4(5) . . . . ?
C22 N5 C37 N6 5.7(5) . . . . ?
C22 N5 C38 N4 -81.6(5) . . . . ?
C38 N4 C39 O3 11.8(8) . . . . ?
C38 N4 C39 N3 -166.8(4) . . . . ?
C38 N4 C23 N19 -87.0(5) . . . . ?
C38 N4 C23 C24 162.1(4) . . . . ?
C38 N5 C37 O4 -18.2(7) . . . . ?
C38 N5 C37 N6 160.8(4) . . . . ?
C38 N5 C22 N20 84.4(5) . . . . ?
C38 N5 C22 C21 -163.5(4) . . . . ?
C5 N22 C20 N7 126.4(5) . . . . ?
C5 N22 C20 C19 15.8(5) . . . . ?
C5 N22 C6 N21 -120.9(5) . . . . ?
C5 N23 C19 N8 -101.3(5) . . . . ?
C5 N23 C19 C20 9.4(6) . . . . ?
C5 N23 C4 N24 100.2(6) . . . . ?
C24 N18 C9 O11 -178.4(5) . . . . ?
C24 N18 C9 N19 0.5(6) . . . . ?
C24 N18 C10 N17 90.9(6) . . . . ?
C24 N3 C39 N4 5.3(6) . . . . ?
C24 N3 C39 O3 -173.3(5) . . . . ?
C24 N3 C40 N2 -84.9(6) . . . . ?
C2 N25 C17 N10 75.6(7) . . . . ?
C2 N25 C17 C18 -172.8(5) . . . . ?
C2 N25 C3 O14 -13.8(10) . . . . ?
C2 N25 C3 N24 167.2(5) . . . . ?
C2 N26 C16 N11 -86.1(7) . . . . ?
C2 N26 C16 C15 162.7(5) . . . . ?
C2 N26 C1 O8 15.0(10) . . . . ?
C2 N26 C1 N27 -164.8(5) . . . . ?
C6 N22 C20 N7 -74.8(6) . . . . ?
C6 N22 C20 C19 174.6(4) . . . . ?
C6 N22 C5 N23 -170.1(5) . . . . ?
C6 N22 C5 O13 8.6(9) . . . . ?
C6 N21 C21 N6 82.2(6) . . . . ?
C6 N21 C21 C22 -166.2(4) . . . . ?
C6 N21 C7 O12 -16.8(8) . . . . ?
C6 N21 C7 N20 163.6(4) . . . . ?
C19 N8 C35 O5 168.1(5) . . . . ?
C19 N8 C35 N7 -11.0(6) . . . . ?
C19 N8 C34 N9 77.4(6) . . . . ?
C19 N23 C5 N22 0.3(6) . . . . ?
C19 N23 C5 O13 -178.5(6) . . . . ?
C19 N23 C4 N24 -89.4(7) . . . . ?
C16 N11 C31 O7 -171.0(5) . . . . ?
C16 N11 C31 N12 9.1(6) . . . . ?
C16 N11 C32 N10 -77.7(7) . . . . ?
C16 N26 C2 N25 89.8(7) . . . . ?
C16 N26 C1 O8 175.2(6) . . . . ?
C16 N26 C1 N27 -4.6(7) . . . . ?
C41 N2 C25 N17 114.5(5) . . . . ?
C41 N2 C25 C26 2.0(5) . . . . ?
C41 N2 C40 N3 -101.6(6) . . . . ?
C41 N1 C42 N14 112.5(6) . . . . ?
C41 N1 C26 N16 -109.8(5) . . . . ?
C41 N1 C26 C25 -0.2(5) . . . . ?
C35 N8 C19 N23 126.8(5) . . . . ?
C35 N8 C19 C20 15.1(5) . . . . ?
C35 N8 C34 N9 -126.7(5) . . . . ?
C35 N7 C36 N6 93.9(6) . . . . ?
C35 N7 C20 N22 -101.1(5) . . . . ?
C35 N7 C20 C19 8.0(5) . . . . ?
C30 N12 C31 O7 13.9(8) . . . . ?
C30 N12 C31 N11 -166.2(5) . . . . ?
C30 N12 C15 N27 -86.0(6) . . . . ?
C30 N12 C15 C16 162.4(5) . . . . ?
C30 N13 C28 N28 71.4(7) . . . . ?
C30 N13 C28 C27 -177.0(5) . . . . ?
C30 N13 C29 N14 -178.2(5) . . . . ?
C30 N13 C29 O1 3.7(9) . . . . ?
C11 N16 C26 N1 112.0(5) . . . . ?
C11 N16 C26 C25 1.5(5) . . . . ?
C11 N16 C12 N15 -114.7(5) . . . . ?
C11 N17 C10 N18 94.5(6) . . . . ?
C11 N17 C25 N2 -106.6(5) . . . . ?
C11 N17 C25 C26 5.0(5) . . . . ?
C42 N1 C41 O2 -15.3(8) . . . . ?
C42 N1 C41 N2 163.3(5) . . . . ?
C42 N1 C26 N16 88.5(5) . . . . ?
C42 N1 C26 C25 -161.9(4) . . . . ?
C42 N14 C27 N15 -81.3(6) . . . . ?
C42 N14 C27 C28 167.4(5) . . . . ?
C42 N14 C29 O1 14.9(9) . . . . ?
C42 N14 C29 N13 -163.2(5) . . . . ?
C34 N8 C19 N23 -74.8(6) . . . . ?
C34 N8 C19 C20 173.5(5) . . . . ?
C34 N8 C35 O5 9.7(8) . . . . ?
C34 N8 C35 N7 -169.4(5) . . . . ?
C34 N9 C33 O6 -23.0(8) . . . . ?
C34 N9 C33 N10 156.9(4) . . . . ?
C34 N9 C18 N24 89.2(6) . . . . ?
C34 N9 C18 C17 -159.8(4) . . . . ?
C26 N1 C41 O2 -177.2(5) . . . . ?
C26 N1 C41 N2 1.5(6) . . . . ?
C26 N1 C42 N14 -87.4(6) . . . . ?
C26 N16 C11 O10 179.2(5) . . . . ?
C26 N16 C11 N17 1.5(6) . . . . ?
C26 N16 C12 N15 77.9(6) . . . . ?
C27 N14 C42 N1 78.9(7) . . . . ?
C27 N14 C29 O1 174.0(6) . . . . ?
C27 N14 C29 N13 -4.2(6) . . . . ?
C27 N15 C13 N28 5.5(6) . . . . ?
C27 N15 C13 O9 -174.8(6) . . . . ?
C27 N15 C12 N16 -86.6(6) . . . . ?
C17 N10 C33 O6 178.8(5) . . . . ?
C17 N10 C33 N9 -1.2(6) . . . . ?
C17 N10 C32 N11 89.2(6) . . . . ?
C17 N25 C2 N26 -79.5(7) . . . . ?
C17 N25 C3 O14 -174.1(6) . . . . ?
C17 N25 C3 N24 7.0(6) . . . . ?
C32 N10 C33 O6 7.9(8) . . . . ?
C32 N10 C33 N9 -172.0(4) . . . . ?
C32 N10 C17 N25 -86.0(6) . . . . ?
C32 N10 C17 C18 163.0(5) . . . . ?
C32 N11 C31 O7 -2.6(9) . . . . ?
C32 N11 C31 N12 177.5(5) . . . . ?
C32 N11 C16 N26 75.2(7) . . . . ?
C32 N11 C16 C15 -173.9(5) . . . . ?
C1 N27 C14 N28 110.1(6) . . . . ?
C1 N27 C15 N12 -113.7(5) . . . . ?
C1 N27 C15 C16 -2.1(6) . . . . ?
C1 N26 C2 N25 -112.2(7) . . . . ?
C1 N26 C16 N11 114.3(6) . . . . ?
C1 N26 C16 C15 3.1(6) . . . . ?
C40 N3 C39 N4 172.4(5) . . . . ?
C40 N3 C39 O3 -6.1(9) . . . . ?
C40 N3 C24 N18 74.7(6) . . . . ?
C40 N3 C24 C23 -175.6(5) . . . . ?
C40 N2 C25 N17 -75.3(6) . . . . ?
C40 N2 C25 C26 172.2(4) . . . . ?
C40 N2 C41 O2 6.0(8) . . . . ?
C40 N2 C41 N1 -172.6(4) . . . . ?
C3 N24 C18 N9 100.8(6) . . . . ?
C3 N24 C18 C17 -10.6(6) . . . . ?
C3 N24 C4 N23 -100.6(6) . . . . ?
C3 N25 C2 N26 122.6(6) . . . . ?
C3 N25 C17 N10 -124.6(5) . . . . ?
C3 N25 C17 C18 -13.1(6) . . . . ?
C28 N28 C13 O9 169.8(6) . . . . ?
C28 N28 C13 N15 -10.5(6) . . . . ?
C28 N28 C14 N27 89.7(7) . . . . ?
C28 N13 C30 N12 -78.4(7) . . . . ?
C28 N13 C29 N14 -2.6(6) . . . . ?
C28 N13 C29 O1 179.2(6) . . . . ?
C12 N16 C11 O10 10.7(8) . . . . ?
C12 N16 C11 N17 -166.9(5) . . . . ?
C12 N16 C26 N1 -79.5(6) . . . . ?
C12 N16 C26 C25 170.0(4) . . . . ?
C12 N15 C13 N28 166.2(5) . . . . ?
C12 N15 C13 O9 -14.0(9) . . . . ?
C12 N15 C27 N14 89.4(6) . . . . ?
C12 N15 C27 C28 -159.7(4) . . . . ?
C4 N23 C5 N22 171.6(5) . . . . ?
C4 N23 C5 O13 -7.2(9) . . . . ?
C4 N23 C19 N8 87.3(6) . . . . ?
C4 N23 C19 C20 -162.0(5) . . . . ?
C4 N24 C18 N9 -77.6(6) . . . . ?
C4 N24 C18 C17 171.0(5) . . . . ?
C4 N24 C3 O14 2.4(9) . . . . ?
C4 N24 C3 N25 -178.7(5) . . . . ?
C14 N28 C13 O9 13.9(9) . . . . ?
C14 N28 C13 N15 -166.3(5) . . . . ?
C14 N28 C28 N13 -82.1(6) . . . . ?
C14 N28 C28 C27 165.8(5) . . . . ?
C14 N27 C1 O8 -5.8(10) . . . . ?
C14 N27 C1 N26 174.1(5) . . . . ?
C14 N27 C15 N12 76.2(7) . . . . ?
C14 N27 C15 C16 -172.2(5) . . . . ?
C29 N14 C42 N1 -124.1(6) . . . . ?
C29 N14 C27 N15 119.8(5) . . . . ?
C29 N14 C27 C28 8.5(6) . . . . ?
C29 N13 C30 N12 96.7(6) . . . . ?
C29 N13 C28 N28 -104.0(6) . . . . ?
C29 N13 C28 C27 7.6(6) . . . . ?
C15 N12 C31 O7 171.4(5) . . . . ?
C15 N12 C31 N11 -8.7(6) . . . . ?
C15 N12 C30 N13 90.4(6) . . . . ?
C15 N27 C1 O8 -175.6(6) . . . . ?
C15 N27 C1 N26 4.2(7) . . . . ?
C15 N27 C14 N28 -81.0(7) . . . . ?
C44 C45 C46 O17 57.7(11) . . . . ?
C44 C45 C43 O18 -179.6(9) . . . . ?
C46 C45 C44 O16 44.5(12) . . . . ?
C46 C45 C44 O15 -134.5(12) . . . . ?
C46 C45 C43 O18 -55.7(12) . . . . ?
C43 C45 C44 O16 169.3(9) . . . . ?
C43 C45 C44 O15 -9.7(14) . . . . ?
C43 C45 C46 O17 -63.4(11) . . . . ?
C47 C45 C44 O16 -71.1(11) . . . . ?
C47 C45 C44 O15 109.9(14) . . . . ?
C47 C45 C46 O17 176.2(10) . . . . ?
C47 C45 C43 O18 61.4(13) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 488 electrons were 
found in a volume of 1976Å³ in 1 void per unit cell. 
This is consistent with the presence of 
12[H2O] per Asymmetric Unit 
which account for 480 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.961 0.000 0.500 988.1 244.4 '24 H2O'
2 -0.221 0.500 1.000 988.1 244.4 '24 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  
;
A solvent mask was calculated and 592 electrons were 
found in a volume of 1928Å³ in 1 void per unit cell. 
This is consistent with the presence of 
12[H2O] per Asymmetric Unit 
which account for 560 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_CHEMW01_a_pl_sq             
;
PROBLEM: The ratio of given/expected molecular weight as calculated
RESPONSE:The difference between the given molecular weight/expected 
molecular weight based on the _chemical equation_ and the calculations is 
216.1485, which is comparable to the molecular weight of the 12 water 
molecules have been removed by the SQUEEZE routine in the PLATON 
software package.
;
_vrf_PLAT420_a_pl_sq             
;
PROBLEM: D-H Bond Without Acceptor  O19      --H19B     .     Please Check 
RESPONSE:The solvent molecules are highly disordered, which supposed to form 
hydrogen bond with water molecules have been removed by the SQUEEZE routine 
in the PLATON software package.
;
# end Validation Reply Form
