# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1447286'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            N0.2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H91 Cd2 Cl8 N28 O40 Sr2'
_chemical_formula_weight         2312.07

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'
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'
Sr Sr -1.5307 3.2498 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   16.823(2)
_cell_length_b                   17.659(2)
_cell_length_c                   29.175(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.574(2)
_cell_angle_gamma                90.00
_cell_volume                     8640(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9561
_cell_measurement_theta_min      1.35
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4668.0
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            69655
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16927
_reflns_number_gt                9561
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1574P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16927
_refine_ls_number_parameters     968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2451
_refine_ls_wR_factor_gt          0.2240
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.1759(4) 0.1339(4) 0.1416(3) 0.123(3) Uani 1 1 d . . .
O2W O 0.2441(4) -0.0305(4) 0.1989(3) 0.120(3) Uani 1 1 d . . .
O3W O -0.0073(7) -0.0270(4) 0.0982(3) 0.182(5) Uani 1 1 d . . .
O4W O 0.1767(14) -0.0010(7) 0.0828(5) 0.306(12) Uani 1 1 d . . .
O5W O 0.4270(6) 0.0100(4) 0.1731(3) 0.139(4) Uani 1 1 d . . .
O6W O 0.3478(7) 0.1548(9) 0.1193(7) 0.281(10) Uani 1 1 d . . .
O7W O 0.542(2) 0.0736(10) 0.0257(8) 0.54(3) Uani 1 1 d . . .
O8W O 0.4158(18) -0.0515(8) 0.0801(5) 0.411(18) Uani 1 1 d . . .
Sr1 Sr 0.10568(4) 0.00286(3) 0.16069(2) 0.04428(19) Uani 1 1 d . . .
Sr2 Sr 0.47383(8) 0.07824(5) 0.10491(4) 0.1015(4) Uani 1 1 d . . .
Cd1 Cd 0.25987(4) 0.71133(4) -0.01228(2) 0.0781(2) Uani 1 1 d . . .
Cd2 Cd -0.24713(4) 0.56323(5) 0.16897(3) 0.0708(3) Uani 0.860(2) 1 d P A 1
Cd2' Cd -0.2724(3) 0.6482(5) 0.1459(2) 0.118(3) Uani 0.140(2) 1 d P A 2
Cl1 Cl 0.13534(11) 0.72324(13) 0.02795(6) 0.0692(5) Uani 1 1 d . . .
Cl2 Cl 0.24818(15) 0.59846(16) -0.06021(8) 0.0918(7) Uani 1 1 d . . .
Cl3 Cl 0.38548(13) 0.71266(19) 0.03500(9) 0.1016(9) Uani 1 1 d . . .
Cl4 Cl 0.25797(19) 0.8221(2) -0.06498(14) 0.1379(13) Uani 1 1 d . . .
Cl5 Cl -0.37935(12) 0.58183(14) 0.12628(10) 0.0922(8) Uani 1 1 d . . .
Cl6 Cl -0.14685(13) 0.61142(16) 0.12062(7) 0.0874(7) Uani 1 1 d . . .
Cl7 Cl -0.22109(14) 0.43215(16) 0.19623(10) 0.0967(8) Uani 1 1 d . . .
Cl8 Cl -0.24820(18) 0.6417(2) 0.23922(12) 0.1429(15) Uani 1 1 d . . .
C1 C 0.1096(3) 0.1090(3) 0.2690(2) 0.0338(13) Uani 1 1 d . . .
C2 C 0.1320(3) 0.1726(3) 0.33827(19) 0.0317(12) Uani 1 1 d . . .
H2 H 0.1310 0.1442 0.3671 0.038 Uiso 1 1 calc R . .
C3 C 0.0469(3) 0.1904(3) 0.3168(2) 0.0370(13) Uani 1 1 d . . .
H3 H 0.0056 0.1784 0.3376 0.044 Uiso 1 1 calc R . .
C4 C 0.1200(3) 0.3027(3) 0.3261(2) 0.0360(13) Uani 1 1 d . . .
C5 C -0.0326(4) 0.1328(3) 0.2479(2) 0.0420(14) Uani 1 1 d . . .
H5A H -0.0330 0.0819 0.2354 0.050 Uiso 1 1 calc R . .
H5B H -0.0769 0.1368 0.2672 0.050 Uiso 1 1 calc R . .
C6 C -0.0163(4) 0.3162(4) 0.2891(2) 0.0493(16) Uani 1 1 d . . .
H6A H -0.0636 0.2974 0.3023 0.059 Uiso 1 1 calc R . .
H6B H -0.0086 0.3683 0.2990 0.059 Uiso 1 1 calc R . .
C7 C -0.0273(3) 0.1700(3) 0.1674(2) 0.0376(14) Uani 1 1 d . . .
C8 C -0.0802(3) 0.2598(3) 0.2141(2) 0.0400(14) Uani 1 1 d . . .
H8 H -0.1332 0.2566 0.2257 0.048 Uiso 1 1 calc R . .
C9 C -0.0848(3) 0.2897(3) 0.1643(2) 0.0401(14) Uani 1 1 d . . .
H9 H -0.1400 0.2980 0.1520 0.048 Uiso 1 1 calc R . .
C10 C -0.0118(4) 0.3756(4) 0.2126(3) 0.0505(17) Uani 1 1 d . . .
C11 C -0.0487(4) 0.2281(4) 0.0905(2) 0.0492(16) Uani 1 1 d . . .
H11A H -0.0351 0.1771 0.0816 0.059 Uiso 1 1 calc R . .
H11B H -0.1023 0.2387 0.0774 0.059 Uiso 1 1 calc R . .
C12 C -0.0490(4) 0.4208(3) 0.1338(3) 0.0506(17) Uani 1 1 d . . .
H12A H -0.1042 0.4224 0.1215 0.061 Uiso 1 1 calc R . .
H12B H -0.0367 0.4692 0.1486 0.061 Uiso 1 1 calc R . .
C13 C 0.0701(4) 0.2555(4) 0.0510(2) 0.0469(16) Uani 1 1 d . . .
C14 C -0.0143(4) 0.3586(3) 0.0600(2) 0.0455(16) Uani 1 1 d . . .
H14 H -0.0691 0.3629 0.0463 0.055 Uiso 1 1 calc R . .
C15 C 0.0450(4) 0.3798(3) 0.0260(2) 0.0415(15) Uani 1 1 d . . .
C16 C 0.0564(4) 0.4655(3) 0.0866(2) 0.0450(15) Uani 1 1 d . . .
C17 C 0.1554(5) 0.3021(4) -0.0081(2) 0.0572(19) Uani 1 1 d . . .
H17A H 0.1639 0.2481 -0.0115 0.069 Uiso 1 1 calc R . .
H17B H 0.1335 0.3214 -0.0376 0.069 Uiso 1 1 calc R . .
C18 C 0.1363(4) 0.4960(4) 0.0217(3) 0.0502(17) Uani 1 1 d . . .
H18A H 0.1185 0.5000 -0.0107 0.060 Uiso 1 1 calc R . .
H18B H 0.1352 0.5464 0.0348 0.060 Uiso 1 1 calc R . .
C19 C 0.2998(5) 0.2981(4) 0.0161(2) 0.0560(18) Uani 1 1 d . . .
C20 C 0.2482(4) 0.4168(4) -0.0056(2) 0.0460(16) Uani 1 1 d . . .
H20 H 0.2317 0.4300 -0.0376 0.055 Uiso 1 1 calc R . .
C21 C 0.3387(4) 0.4225(4) 0.0039(2) 0.0474(16) Uani 1 1 d . . .
C22 C 0.2757(4) 0.5091(3) 0.0507(2) 0.0377(14) Uani 1 1 d . . .
C23 C 0.4450(4) 0.3213(4) 0.0182(2) 0.0526(17) Uani 1 1 d . . .
H23A H 0.4446 0.2678 0.0107 0.063 Uiso 1 1 calc R . .
H23B H 0.4711 0.3479 -0.0055 0.063 Uiso 1 1 calc R . .
C24 C 0.4210(4) 0.5092(3) 0.0598(2) 0.0401(14) Uani 1 1 d . . .
H24A H 0.4104 0.5551 0.0765 0.048 Uiso 1 1 calc R . .
H24B H 0.4528 0.5230 0.0347 0.048 Uiso 1 1 calc R . .
C25 C 0.5269(4) 0.2737(3) 0.0862(2) 0.0449(15) Uani 1 1 d . . .
C26 C 0.5256(3) 0.4040(3) 0.0765(2) 0.0382(14) Uani 1 1 d . . .
C27 C 0.5744(4) 0.3838(3) 0.1212(2) 0.0408(14) Uani 1 1 d . . .
H27 H 0.6279 0.4060 0.1224 0.049 Uiso 1 1 calc R . .
C28 C 0.4707(3) 0.4646(3) 0.1368(2) 0.0380(14) Uani 1 1 d . . .
C29 C 0.6260(4) 0.2570(4) 0.1532(2) 0.0482(16) Uani 1 1 d . . .
H29A H 0.6323 0.2069 0.1403 0.058 Uiso 1 1 calc R . .
H29B H 0.6786 0.2796 0.1580 0.058 Uiso 1 1 calc R . .
C30 C 0.5620(4) 0.4294(3) 0.2030(2) 0.0450(15) Uani 1 1 d . . .
H30A H 0.6180 0.4418 0.2016 0.054 Uiso 1 1 calc R . .
H30B H 0.5361 0.4730 0.2155 0.054 Uiso 1 1 calc R . .
C31 C 0.5513(4) 0.1889(4) 0.2086(3) 0.0493(16) Uani 1 1 d . . .
C32 C 0.6085(4) 0.3010(4) 0.2338(2) 0.0471(16) Uani 1 1 d . . .
H32 H 0.6647 0.3162 0.2374 0.057 Uiso 1 1 calc R . .
C33 C 0.5842(3) 0.2562(3) 0.2760(2) 0.0414(15) Uani 1 1 d . . .
H33 H 0.6308 0.2377 0.2951 0.050 Uiso 1 1 calc R . .
C34 C 0.5210(3) 0.3734(3) 0.2747(2) 0.0379(14) Uani 1 1 d . . .
C35 C 0.5080(4) 0.1308(3) 0.2792(2) 0.0461(15) Uani 1 1 d . . .
H35A H 0.5011 0.0877 0.2587 0.055 Uiso 1 1 calc R . .
H35B H 0.5476 0.1171 0.3038 0.055 Uiso 1 1 calc R . .
C36 C 0.5146(3) 0.2977(3) 0.3463(2) 0.0399(14) Uani 1 1 d . . .
H36A H 0.5107 0.3466 0.3612 0.048 Uiso 1 1 calc R . .
H36B H 0.5557 0.2688 0.3637 0.048 Uiso 1 1 calc R . .
C37 C 0.3641(4) 0.1117(3) 0.2834(2) 0.0375(14) Uani 1 1 d . . .
C38 C 0.4293(3) 0.1781(3) 0.34483(19) 0.0344(13) Uani 1 1 d . . .
H38 H 0.4654 0.1520 0.3677 0.041 Uiso 1 1 calc R . .
C39 C 0.3426(3) 0.1661(3) 0.35405(19) 0.0319(12) Uani 1 1 d . . .
H39 H 0.3370 0.1390 0.3829 0.038 Uiso 1 1 calc R . .
C40 C 0.3698(3) 0.2957(3) 0.35451(18) 0.0345(13) Uani 1 1 d . . .
C41 C 0.2364(3) 0.0811(3) 0.3144(2) 0.0378(14) Uani 1 1 d . . .
H41A H 0.2329 0.0588 0.3446 0.045 Uiso 1 1 calc R . .
H41B H 0.2368 0.0403 0.2923 0.045 Uiso 1 1 calc R . .
C42 C 0.2377(3) 0.2601(3) 0.37530(19) 0.0350(13) Uani 1 1 d . . .
H42A H 0.2351 0.2291 0.4026 0.042 Uiso 1 1 calc R . .
H42B H 0.2386 0.3126 0.3850 0.042 Uiso 1 1 calc R . .
N1 N 0.1655(3) 0.1289(2) 0.30325(16) 0.0323(10) Uani 1 1 d . . .
N2 N 0.0412(3) 0.1442(3) 0.27619(16) 0.0362(11) Uani 1 1 d . . .
N3 N 0.1666(3) 0.2475(2) 0.34565(16) 0.0344(11) Uani 1 1 d . . .
N4 N 0.0518(3) 0.2720(3) 0.30723(18) 0.0426(12) Uani 1 1 d . . .
N5 N -0.0443(3) 0.1858(3) 0.21085(17) 0.0367(11) Uani 1 1 d . . .
N6 N -0.0479(3) 0.2314(3) 0.14045(17) 0.0402(12) Uani 1 1 d . . .
N7 N -0.0300(3) 0.3148(3) 0.23983(18) 0.0452(13) Uani 1 1 d . . .
N8 N -0.0398(3) 0.3609(3) 0.16852(19) 0.0421(12) Uani 1 1 d . . .
N9 N 0.0056(3) 0.2804(3) 0.07150(18) 0.0429(12) Uani 1 1 d . . .
N10 N 0.0971(3) 0.3142(3) 0.02612(18) 0.0452(13) Uani 1 1 d . . .
N11 N 0.0006(3) 0.4113(3) 0.09682(19) 0.0444(13) Uani 1 1 d . . .
N12 N 0.0800(3) 0.4480(3) 0.04423(19) 0.0480(13) Uani 1 1 d . . .
N13 N 0.2316(3) 0.3382(3) 0.00357(19) 0.0504(14) Uani 1 1 d . . .
N14 N 0.3634(3) 0.3478(3) 0.01821(19) 0.0476(13) Uani 1 1 d . . .
N15 N 0.2167(3) 0.4694(3) 0.02561(16) 0.0396(12) Uani 1 1 d . . .
N16 N 0.3475(3) 0.4788(3) 0.04106(17) 0.0402(12) Uani 1 1 d . . .
N17 N 0.4901(3) 0.3323(3) 0.06161(18) 0.0458(13) Uani 1 1 d . . .
N18 N 0.5772(3) 0.3030(3) 0.12007(19) 0.0436(12) Uani 1 1 d . . .
N19 N 0.4674(3) 0.4580(3) 0.09057(18) 0.0409(12) Uani 1 1 d . . .
N20 N 0.5271(3) 0.4159(3) 0.15646(16) 0.0380(11) Uani 1 1 d . . .
N21 N 0.5932(3) 0.2498(3) 0.19624(18) 0.0406(12) Uani 1 1 d . . .
N22 N 0.5379(3) 0.1944(3) 0.25404(19) 0.0428(12) Uani 1 1 d . . .
N23 N 0.5555(3) 0.3665(3) 0.23367(18) 0.0407(12) Uani 1 1 d . . .
N24 N 0.5385(3) 0.3095(3) 0.30009(17) 0.0390(12) Uani 1 1 d . . .
N25 N 0.4339(3) 0.1457(3) 0.29860(16) 0.0377(11) Uani 1 1 d . . .
N26 N 0.3105(3) 0.1234(3) 0.31423(16) 0.0343(11) Uani 1 1 d . . .
N27 N 0.4390(3) 0.2584(2) 0.34759(16) 0.0346(11) Uani 1 1 d . . .
N28 N 0.3111(3) 0.2437(3) 0.35519(15) 0.0332(11) Uani 1 1 d . . .
O1 O 0.1204(2) 0.0649(2) 0.23784(14) 0.0427(10) Uani 1 1 d . . .
O2 O 0.0019(3) 0.1113(2) 0.15396(15) 0.0496(11) Uani 1 1 d . . .
O3 O 0.0989(3) 0.1928(3) 0.05346(18) 0.0652(14) Uani 1 1 d . . .
O4 O 0.3038(3) 0.2310(3) 0.0235(2) 0.0728(15) Uani 1 1 d . . .
O5 O 0.5129(3) 0.2064(2) 0.07824(17) 0.0604(13) Uani 1 1 d . . .
O6 O 0.5269(3) 0.1378(3) 0.18219(17) 0.0592(13) Uani 1 1 d . . .
O7 O 0.3526(3) 0.0758(2) 0.24697(15) 0.0503(11) Uani 1 1 d . . .
O8 O 0.1370(3) 0.3714(2) 0.32730(16) 0.0528(11) Uani 1 1 d . . .
O9 O 0.0225(3) 0.4328(3) 0.22575(19) 0.0654(14) Uani 1 1 d . . .
O10 O 0.0771(3) 0.5189(2) 0.11082(19) 0.0613(13) Uani 1 1 d . . .
O11 O 0.2663(3) 0.5609(2) 0.07660(15) 0.0472(11) Uani 1 1 d . . .
O12 O 0.4278(3) 0.5060(2) 0.15834(16) 0.0505(11) Uani 1 1 d . . .
O13 O 0.4828(3) 0.4285(2) 0.28646(14) 0.0461(10) Uani 1 1 d . . .
O14 O 0.3628(2) 0.3646(2) 0.35908(15) 0.0442(10) Uani 1 1 d . . .
O15 O 0.0091(7) 0.3991(7) -0.0150(5) 0.093(4) Uani 0.50 1 d P . .
H15 H -0.0195 0.3642 -0.0249 0.139 Uiso 0.50 1 calc PR . .
O16 O 0.5665(8) 0.4343(8) 0.0436(4) 0.040(3) Uani 0.30 1 d P . .
H16 H 0.5859 0.4747 0.0526 0.060 Uiso 0.30 1 calc PR . .
O17 O 0.3866(12) 0.4510(12) -0.0280(6) 0.040(3) Uani 0.20 1 d P . .
H17 H 0.3822 0.4247 -0.0512 0.060 Uiso 0.20 1 calc PR . .


_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
O1W Sr1 2.677(7) . ?
O2W Sr1 2.568(6) . ?
O3W Sr1 2.582(8) . ?
O4W Sr1 2.652(11) . ?
O5W Sr2 2.506(7) . ?
O6W Sr2 2.576(12) . ?
O7W Sr2 2.662(18) . ?
O8W Sr2 2.571(11) . ?
Sr1 O1 2.498(4) . ?
Sr1 O14 2.575(4) 2_545 ?
Sr1 O13 2.585(4) 2_545 ?
Sr1 O2 2.588(4) . ?
Sr2 O5 2.498(5) . ?
Sr2 O6 2.582(5) . ?
Cd1 Cl3 2.430(2) . ?
Cd1 Cl2 2.434(3) . ?
Cd1 Cl4 2.487(3) . ?
Cd1 Cl1 2.490(2) . ?
Cd2 Cl6 2.437(2) . ?
Cd2 Cl8 2.475(3) . ?
Cd2 Cl7 2.475(3) . ?
Cd2 Cl5 2.483(2) . ?
Cd2' Cl5 2.185(5) . ?
Cd2' Cl6 2.383(6) . ?
Cd2' Cl8 2.723(8) . ?
C1 O1 1.221(7) . ?
C1 N2 1.339(7) . ?
C1 N1 1.362(7) . ?
C2 N1 1.431(7) . ?
C2 N3 1.454(7) . ?
C2 C3 1.550(8) . ?
C3 N2 1.435(7) . ?
C3 N4 1.471(7) . ?
C4 O8 1.246(7) . ?
C4 N4 1.347(8) . ?
C4 N3 1.349(7) . ?
C5 N5 1.433(8) . ?
C5 N2 1.449(7) . ?
C6 N7 1.438(8) . ?
C6 N4 1.452(8) . ?
C7 O2 1.224(7) . ?
C7 N5 1.351(8) . ?
C7 N6 1.368(7) . ?
C8 N5 1.446(7) . ?
C8 N7 1.456(8) . ?
C8 C9 1.542(9) . ?
C9 N6 1.413(8) . ?
C9 N8 1.468(7) . ?
C10 O9 1.209(8) . ?
C10 N8 1.360(9) . ?
C10 N7 1.384(9) . ?
C11 N9 1.440(8) . ?
C11 N6 1.457(8) . ?
C12 N11 1.426(8) . ?
C12 N8 1.464(8) . ?
C13 O3 1.208(8) . ?
C13 N9 1.353(9) . ?
C13 N10 1.365(8) . ?
C14 N11 1.428(8) . ?
C14 N9 1.453(7) . ?
C14 C15 1.509(9) . ?
C15 O15 1.340(13) . ?
C15 N12 1.427(8) . ?
C15 N10 1.452(8) . ?
C16 O10 1.213(8) . ?
C16 N12 1.362(8) . ?
C16 N11 1.390(8) . ?
C17 N13 1.447(9) . ?
C17 N10 1.472(9) . ?
C18 N15 1.427(8) . ?
C18 N12 1.465(8) . ?
C19 O4 1.204(8) . ?
C19 N13 1.373(9) . ?
C19 N14 1.383(9) . ?
C20 N15 1.432(8) . ?
C20 N13 1.447(8) . ?
C20 C21 1.528(10) . ?
C21 O17 1.37(2) . ?
C21 N14 1.435(8) . ?
C21 N16 1.471(8) . ?
C22 O11 1.205(7) . ?
C22 N16 1.370(8) . ?
C22 N15 1.377(8) . ?
C23 N17 1.437(9) . ?
C23 N14 1.450(9) . ?
C24 N16 1.417(8) . ?
C24 N19 1.456(8) . ?
C25 O5 1.230(7) . ?
C25 N18 1.351(9) . ?
C25 N17 1.379(8) . ?
C26 O16 1.336(14) . ?
C26 N19 1.449(7) . ?
C26 N17 1.451(8) . ?
C26 C27 1.526(9) . ?
C27 N18 1.428(7) . ?
C27 N20 1.465(7) . ?
C28 O12 1.234(7) . ?
C28 N19 1.350(8) . ?
C28 N20 1.372(8) . ?
C29 N21 1.418(8) . ?
C29 N18 1.463(8) . ?
C30 N23 1.437(8) . ?
C30 N20 1.455(8) . ?
C31 O6 1.236(8) . ?
C31 N21 1.350(8) . ?
C31 N22 1.366(9) . ?
C32 N21 1.429(9) . ?
C32 N23 1.459(8) . ?
C32 C33 1.545(9) . ?
C33 N24 1.434(8) . ?
C33 N22 1.460(8) . ?
C34 O13 1.231(7) . ?
C34 N24 1.370(8) . ?
C34 N23 1.375(8) . ?
C35 N25 1.434(8) . ?
C35 N22 1.454(8) . ?
C36 N24 1.451(8) . ?
C36 N27 1.453(7) . ?
C37 O7 1.239(7) . ?
C37 N26 1.338(8) . ?
C37 N25 1.362(8) . ?
C38 N27 1.429(7) . ?
C38 N25 1.473(7) . ?
C38 C39 1.519(8) . ?
C39 N26 1.452(7) . ?
C39 N28 1.469(7) . ?
C40 O14 1.230(7) . ?
C40 N28 1.349(7) . ?
C40 N27 1.368(7) . ?
C41 N26 1.455(7) . ?
C41 N1 1.475(7) . ?
C42 N3 1.436(7) . ?
C42 N28 1.439(7) . ?
O13 Sr1 2.585(4) 2 ?
O14 Sr1 2.575(4) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sr1 O2W 71.84(17) . . ?
O1 Sr1 O14 127.64(14) . 2_545 ?
O2W Sr1 O14 71.55(17) . 2_545 ?
O1 Sr1 O3W 137.8(3) . . ?
O2W Sr1 O3W 148.3(3) . . ?
O14 Sr1 O3W 78.5(2) 2_545 . ?
O1 Sr1 O13 72.91(13) . 2_545 ?
O2W Sr1 O13 99.8(2) . 2_545 ?
O14 Sr1 O13 77.90(13) 2_545 2_545 ?
O3W Sr1 O13 83.7(3) . 2_545 ?
O1 Sr1 O2 76.21(13) . . ?
O2W Sr1 O2 141.74(17) . . ?
O14 Sr1 O2 146.61(13) 2_545 . ?
O3W Sr1 O2 69.1(2) . . ?
O13 Sr1 O2 90.26(14) 2_545 . ?
O1 Sr1 O4W 139.8(4) . . ?
O2W Sr1 O4W 84.9(6) . . ?
O14 Sr1 O4W 70.6(3) 2_545 . ?
O3W Sr1 O4W 75.3(6) . . ?
O13 Sr1 O4W 144.9(3) 2_545 . ?
O2 Sr1 O4W 107.5(4) . . ?
O1 Sr1 O1W 78.2(2) . . ?
O2W Sr1 O1W 83.6(3) . . ?
O14 Sr1 O1W 132.1(2) 2_545 . ?
O3W Sr1 O1W 110.0(3) . . ?
O13 Sr1 O1W 148.0(2) 2_545 . ?
O2 Sr1 O1W 69.54(19) . . ?
O4W Sr1 O1W 66.8(3) . . ?
O5 Sr2 O5W 142.2(2) . . ?
O5 Sr2 O8W 145.4(3) . . ?
O5W Sr2 O8W 70.0(4) . . ?
O5 Sr2 O6W 79.4(3) . . ?
O5W Sr2 O6W 79.0(5) . . ?
O8W Sr2 O6W 102.4(8) . . ?
O5 Sr2 O6 79.71(16) . . ?
O5W Sr2 O6 67.1(2) . . ?
O8W Sr2 O6 134.9(3) . . ?
O6W Sr2 O6 82.9(5) . . ?
O5 Sr2 O7W 67.4(4) . . ?
O5W Sr2 O7W 149.2(5) . . ?
O8W Sr2 O7W 84.8(7) . . ?
O6W Sr2 O7W 125.1(9) . . ?
O6 Sr2 O7W 128.9(8) . . ?
Cl3 Cd1 Cl2 111.15(10) . . ?
Cl3 Cd1 Cl4 108.13(12) . . ?
Cl2 Cd1 Cl4 107.00(13) . . ?
Cl3 Cd1 Cl1 117.25(8) . . ?
Cl2 Cd1 Cl1 107.91(8) . . ?
Cl4 Cd1 Cl1 104.78(10) . . ?
Cl6 Cd2 Cl8 109.57(9) . . ?
Cl6 Cd2 Cl7 113.55(9) . . ?
Cl8 Cd2 Cl7 105.67(13) . . ?
Cl6 Cd2 Cl5 107.30(8) . . ?
Cl8 Cd2 Cl5 106.02(12) . . ?
Cl7 Cd2 Cl5 114.42(9) . . ?
Cl5 Cd2' Cl6 120.3(3) . . ?
Cl5 Cd2' Cl8 107.1(3) . . ?
Cl6 Cd2' Cl8 103.4(3) . . ?
Cd2' Cl5 Cd2 41.7(2) . . ?
Cd2' Cl6 Cd2 40.9(2) . . ?
Cd2 Cl8 Cd2' 37.45(17) . . ?
O1 C1 N2 126.4(5) . . ?
O1 C1 N1 125.1(5) . . ?
N2 C1 N1 108.5(5) . . ?
N1 C2 N3 114.9(4) . . ?
N1 C2 C3 103.0(4) . . ?
N3 C2 C3 102.8(4) . . ?
N2 C3 N4 113.7(5) . . ?
N2 C3 C2 102.5(4) . . ?
N4 C3 C2 102.2(4) . . ?
O8 C4 N4 126.2(6) . . ?
O8 C4 N3 124.6(5) . . ?
N4 C4 N3 109.2(5) . . ?
N5 C5 N2 113.4(5) . . ?
N7 C6 N4 114.4(5) . . ?
O2 C7 N5 126.6(5) . . ?
O2 C7 N6 125.2(6) . . ?
N5 C7 N6 108.2(5) . . ?
N5 C8 N7 114.1(5) . . ?
N5 C8 C9 103.7(5) . . ?
N7 C8 C9 104.0(5) . . ?
N6 C9 N8 115.0(5) . . ?
N6 C9 C8 102.9(5) . . ?
N8 C9 C8 103.1(5) . . ?
O9 C10 N8 125.4(7) . . ?
O9 C10 N7 126.0(7) . . ?
N8 C10 N7 108.6(6) . . ?
N9 C11 N6 113.9(5) . . ?
N11 C12 N8 113.7(5) . . ?
O3 C13 N9 127.1(6) . . ?
O3 C13 N10 125.4(7) . . ?
N9 C13 N10 107.5(6) . . ?
N11 C14 N9 115.1(5) . . ?
N11 C14 C15 104.4(5) . . ?
N9 C14 C15 103.6(5) . . ?
O15 C15 N12 105.1(7) . . ?
O15 C15 N10 115.7(8) . . ?
N12 C15 N10 116.2(5) . . ?
O15 C15 C14 112.1(7) . . ?
N12 C15 C14 103.8(5) . . ?
N10 C15 C14 103.4(5) . . ?
O10 C16 N12 127.9(6) . . ?
O10 C16 N11 125.2(6) . . ?
N12 C16 N11 106.9(5) . . ?
N13 C17 N10 113.7(5) . . ?
N15 C18 N12 114.6(5) . . ?
O4 C19 N13 126.1(7) . . ?
O4 C19 N14 125.8(7) . . ?
N13 C19 N14 108.1(6) . . ?
N15 C20 N13 114.6(5) . . ?
N15 C20 C21 104.9(5) . . ?
N13 C20 C21 103.5(5) . . ?
O17 C21 N14 111.2(9) . . ?
O17 C21 N16 102.8(10) . . ?
N14 C21 N16 113.4(5) . . ?
O17 C21 C20 122.1(9) . . ?
N14 C21 C20 104.7(5) . . ?
N16 C21 C20 102.6(5) . . ?
O11 C22 N16 125.9(6) . . ?
O11 C22 N15 126.5(6) . . ?
N16 C22 N15 107.6(5) . . ?
N17 C23 N14 113.0(5) . . ?
N16 C24 N19 114.3(5) . . ?
O5 C25 N18 127.4(6) . . ?
O5 C25 N17 123.8(6) . . ?
N18 C25 N17 108.8(5) . . ?
O16 C26 N19 109.8(7) . . ?
O16 C26 N17 110.9(7) . . ?
N19 C26 N17 112.8(5) . . ?
O16 C26 C27 115.7(7) . . ?
N19 C26 C27 104.0(5) . . ?
N17 C26 C27 103.4(5) . . ?
N18 C27 N20 115.1(5) . . ?
N18 C27 C26 103.4(5) . . ?
N20 C27 C26 102.9(4) . . ?
O12 C28 N19 125.5(6) . . ?
O12 C28 N20 124.8(6) . . ?
N19 C28 N20 109.6(5) . . ?
N21 C29 N18 113.3(5) . . ?
N23 C30 N20 114.1(5) . . ?
O6 C31 N21 124.7(7) . . ?
O6 C31 N22 125.7(6) . . ?
N21 C31 N22 109.5(6) . . ?
N21 C32 N23 115.2(5) . . ?
N21 C32 C33 104.1(5) . . ?
N23 C32 C33 102.0(5) . . ?
N24 C33 N22 114.6(5) . . ?
N24 C33 C32 103.9(5) . . ?
N22 C33 C32 101.5(5) . . ?
O13 C34 N24 126.5(6) . . ?
O13 C34 N23 125.4(5) . . ?
N24 C34 N23 108.1(5) . . ?
N25 C35 N22 113.8(5) . . ?
N24 C36 N27 113.6(5) . . ?
O7 C37 N26 126.1(6) . . ?
O7 C37 N25 125.2(6) . . ?
N26 C37 N25 108.8(5) . . ?
N27 C38 N25 115.0(4) . . ?
N27 C38 C39 103.6(4) . . ?
N25 C38 C39 103.3(4) . . ?
N26 C39 N28 113.0(4) . . ?
N26 C39 C38 103.3(5) . . ?
N28 C39 C38 103.1(4) . . ?
O14 C40 N28 126.5(5) . . ?
O14 C40 N27 125.6(5) . . ?
N28 C40 N27 107.9(5) . . ?
N26 C41 N1 112.6(4) . . ?
N3 C42 N28 115.1(4) . . ?
C1 N1 C2 112.0(4) . . ?
C1 N1 C41 120.9(5) . . ?
C2 N1 C41 120.5(4) . . ?
C1 N2 C3 113.1(5) . . ?
C1 N2 C5 123.7(5) . . ?
C3 N2 C5 123.1(5) . . ?
C4 N3 C42 124.7(5) . . ?
C4 N3 C2 112.5(4) . . ?
C42 N3 C2 122.3(4) . . ?
C4 N4 C6 123.6(5) . . ?
C4 N4 C3 112.1(5) . . ?
C6 N4 C3 122.8(5) . . ?
C7 N5 C5 123.1(5) . . ?
C7 N5 C8 111.7(5) . . ?
C5 N5 C8 125.1(5) . . ?
C7 N6 C9 113.3(5) . . ?
C7 N6 C11 121.7(5) . . ?
C9 N6 C11 123.5(5) . . ?
C10 N7 C6 122.3(5) . . ?
C10 N7 C8 111.5(5) . . ?
C6 N7 C8 124.6(5) . . ?
C10 N8 C12 121.7(5) . . ?
C10 N8 C9 112.4(5) . . ?
C12 N8 C9 122.4(5) . . ?
C13 N9 C11 121.2(5) . . ?
C13 N9 C14 112.6(5) . . ?
C11 N9 C14 123.8(5) . . ?
C13 N10 C15 112.4(6) . . ?
C13 N10 C17 121.3(6) . . ?
C15 N10 C17 123.4(5) . . ?
C16 N11 C12 121.9(5) . . ?
C16 N11 C14 111.6(5) . . ?
C12 N11 C14 124.6(5) . . ?
C16 N12 C15 112.8(5) . . ?
C16 N12 C18 121.5(5) . . ?
C15 N12 C18 125.7(6) . . ?
C19 N13 C20 112.0(5) . . ?
C19 N13 C17 122.8(6) . . ?
C20 N13 C17 124.0(6) . . ?
C19 N14 C21 111.5(6) . . ?
C19 N14 C23 121.6(6) . . ?
C21 N14 C23 123.3(6) . . ?
C22 N15 C18 120.9(5) . . ?
C22 N15 C20 112.3(5) . . ?
C18 N15 C20 124.0(5) . . ?
C22 N16 C24 122.0(5) . . ?
C22 N16 C21 112.1(5) . . ?
C24 N16 C21 125.0(5) . . ?
C25 N17 C23 122.7(5) . . ?
C25 N17 C26 110.0(5) . . ?
C23 N17 C26 123.9(5) . . ?
C25 N18 C27 112.3(5) . . ?
C25 N18 C29 123.8(5) . . ?
C27 N18 C29 123.9(6) . . ?
C28 N19 C26 111.3(5) . . ?
C28 N19 C24 122.7(5) . . ?
C26 N19 C24 125.1(5) . . ?
C28 N20 C30 120.1(5) . . ?
C28 N20 C27 110.2(5) . . ?
C30 N20 C27 121.1(5) . . ?
C31 N21 C29 123.8(6) . . ?
C31 N21 C32 111.4(5) . . ?
C29 N21 C32 124.4(5) . . ?
C31 N22 C35 121.8(5) . . ?
C31 N22 C33 110.7(5) . . ?
C35 N22 C33 123.4(5) . . ?
C34 N23 C30 122.1(5) . . ?
C34 N23 C32 111.6(5) . . ?
C30 N23 C32 122.5(5) . . ?
C34 N24 C33 112.0(5) . . ?
C34 N24 C36 123.9(5) . . ?
C33 N24 C36 124.1(5) . . ?
C37 N25 C35 123.0(5) . . ?
C37 N25 C38 111.2(5) . . ?
C35 N25 C38 122.9(5) . . ?
C37 N26 C39 113.1(5) . . ?
C37 N26 C41 123.1(5) . . ?
C39 N26 C41 121.8(5) . . ?
C40 N27 C38 113.0(5) . . ?
C40 N27 C36 122.1(5) . . ?
C38 N27 C36 124.8(5) . . ?
C40 N28 C42 121.4(5) . . ?
C40 N28 C39 111.6(4) . . ?
C42 N28 C39 121.3(4) . . ?
C1 O1 Sr1 160.1(4) . . ?
C7 O2 Sr1 152.5(4) . . ?
C25 O5 Sr2 150.2(4) . . ?
C31 O6 Sr2 156.5(5) . . ?
C34 O13 Sr1 155.1(4) . 2 ?
C40 O14 Sr1 152.9(4) . 2 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.218
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.134
####################################################################### 
# 
# 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_p_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1447287'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            NO.1
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H126 Ca1.50 Cd2 Cl8 N28 O56'
_chemical_formula_weight         2488.23

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'
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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P(21/n)
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   16.856(6)
_cell_length_b                   17.205(7)
_cell_length_c                   29.292(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.685(6)
_cell_angle_gamma                90.00
_cell_volume                     8466(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9298
_cell_measurement_theta_min      1.35
_cell_measurement_theta_max      27.68

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5136.0
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54511
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.1175
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         27.68
_reflns_number_total             19446
_reflns_number_gt                9298
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00000(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         19446
_refine_ls_number_parameters     933
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_gt           0.1660
_refine_ls_wR_factor_ref         0.4337
_refine_ls_wR_factor_gt          0.4153
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_restrained_S_all      1.300
_refine_ls_shift/su_max          0.135
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O5W O 0.923(2) 0.4805(11) 0.1657(6) 0.228(14) Uani 1 1 d . . .
Cd1 Cd 0.23915(6) 0.21886(7) 0.01220(4) 0.0697(4) Uani 1 1 d . . .
Cd2 Cd 0.25205(6) -0.06737(7) 0.16944(4) 0.0738(4) Uani 1 1 d . . .
Cl1 Cl 0.36290(19) 0.2306(2) -0.02848(10) 0.0659(8) Uani 1 1 d . . .
Cl2 Cl 0.1122(2) 0.2184(3) -0.03581(14) 0.0838(11) Uani 1 1 d . . .
Cl3 Cl 0.2499(2) 0.1029(2) 0.05972(13) 0.0806(10) Uani 1 1 d . . .
Cl4 Cl 0.2411(3) 0.3319(4) 0.0647(2) 0.129(2) Uani 1 1 d . . .
Cl5 Cl 0.2796(3) 0.0672(3) 0.19608(16) 0.0909(12) Uani 1 1 d . . .
Cl6 Cl 0.1204(2) -0.0860(2) 0.12775(14) 0.0777(10) Uani 1 1 d . . .
Cl7 Cl 0.3524(2) -0.1184(2) 0.12129(11) 0.0756(10) Uani 1 1 d . . .
Cl8 Cl 0.2502(3) -0.1462(4) 0.24008(19) 0.1172(19) Uani 1 1 d . . .
O1W O 0.7348(6) 0.5230(6) 0.1990(4) 0.092(4) Uani 1 1 d . . .
O2W O 0.5192(10) 0.5223(7) 0.1013(4) 0.128(6) Uani 1 1 d . . .
O3W O 0.6684(8) 0.4029(10) 0.1292(6) 0.144(7) Uani 1 1 d . . .
Ca1 Ca 0.60050(12) 0.49699(11) 0.16886(7) 0.0395(5) Uani 1 1 d . . .
Ca2 Ca 0.9833(5) 0.4214(4) 0.1099(2) 0.094(2) Uani 0.50 1 d P . .
O4W O 0.860(2) 0.348(3) 0.1106(9) 0.39(3) Uani 1 1 d . . .
C1 C 0.4752(6) 0.3320(5) 0.1681(3) 0.037(2) Uani 1 1 d . . .
C2 C 0.4137(6) 0.2076(5) 0.1623(4) 0.041(2) Uani 1 1 d . . .
H2 H 0.3583 0.2007 0.1500 0.049 Uiso 1 1 calc R . .
C3 C 0.4221(6) 0.2357(5) 0.2141(4) 0.040(2) Uani 1 1 d . . .
H3 H 0.3698 0.2364 0.2264 0.048 Uiso 1 1 calc R . .
C4 C 0.4893(6) 0.1186(6) 0.2085(5) 0.052(3) Uani 1 1 d . . .
C5 C 0.4671(7) 0.3638(6) 0.2483(4) 0.046(2) Uani 1 1 d . . .
H5A H 0.4220 0.3626 0.2668 0.055 Uiso 1 1 calc R . .
H5B H 0.4700 0.4156 0.2356 0.055 Uiso 1 1 calc R . .
C6 C 0.4867(7) 0.1741(7) 0.2871(5) 0.062(3) Uani 1 1 d . . .
H6A H 0.4398 0.1934 0.3006 0.074 Uiso 1 1 calc R . .
H6B H 0.4945 0.1205 0.2967 0.074 Uiso 1 1 calc R . .
C7 C 0.6081(5) 0.3875(5) 0.2702(3) 0.0333(19) Uani 1 1 d . . .
C8 C 0.5463(6) 0.2982(5) 0.3176(3) 0.038(2) Uani 1 1 d . . .
H8 H 0.5037 0.3061 0.3379 0.046 Uiso 1 1 calc R . .
C9 C 0.6297(5) 0.3188(5) 0.3404(3) 0.0327(19) Uani 1 1 d . . .
H9 H 0.6278 0.3464 0.3696 0.039 Uiso 1 1 calc R . .
C10 C 0.6247(6) 0.1874(5) 0.3246(3) 0.035(2) Uani 1 1 d . . .
C11 C 0.7352(6) 0.4146(6) 0.3170(4) 0.044(2) Uani 1 1 d . . .
H11A H 0.7369 0.4570 0.2952 0.052 Uiso 1 1 calc R . .
H11B H 0.7303 0.4369 0.3470 0.052 Uiso 1 1 calc R . .
C12 C 0.7378(6) 0.2293(5) 0.3752(4) 0.041(2) Uani 1 1 d . . .
H12A H 0.7393 0.1750 0.3841 0.049 Uiso 1 1 calc R . .
H12B H 0.7348 0.2601 0.4028 0.049 Uiso 1 1 calc R . .
C13 C 0.8616(6) 0.3844(5) 0.2840(3) 0.034(2) Uani 1 1 d . . .
C14 C 0.8400(5) 0.3285(5) 0.3552(3) 0.0331(19) Uani 1 1 d . . .
H14 H 0.8343 0.3540 0.3847 0.040 Uiso 1 1 calc R . .
C15 C 0.9277(6) 0.3206(5) 0.3453(3) 0.038(2) Uani 1 1 d . . .
H15 H 0.9634 0.3478 0.3681 0.046 Uiso 1 1 calc R . .
C16 C 0.8701(7) 0.1959(6) 0.3523(3) 0.045(3) Uani 1 1 d . . .
C17 C 1.0038(6) 0.3700(6) 0.2794(4) 0.041(2) Uani 1 1 d . . .
H17A H 0.9929 0.4128 0.2582 0.050 Uiso 1 1 calc R . .
H17B H 1.0431 0.3877 0.3031 0.050 Uiso 1 1 calc R . .
C18 C 1.0187(5) 0.1976(6) 0.3435(3) 0.036(2) Uani 1 1 d . . .
H18A H 1.0596 0.2287 0.3599 0.043 Uiso 1 1 calc R . .
H18B H 1.0177 0.1474 0.3586 0.043 Uiso 1 1 calc R . .
C19 C 1.0473(6) 0.3157(6) 0.2102(4) 0.044(2) Uani 1 1 d . . .
C20 C 1.0836(5) 0.2442(6) 0.2752(4) 0.041(2) Uani 1 1 d . . .
H20 H 1.1296 0.2632 0.2947 0.049 Uiso 1 1 calc R . .
C21 C 1.1101(7) 0.1967(6) 0.2338(4) 0.048(3) Uani 1 1 d . . .
H21 H 1.1662 0.1814 0.2380 0.057 Uiso 1 1 calc R . .
C22 C 1.0221(6) 0.1228(6) 0.2741(3) 0.039(2) Uani 1 1 d . . .
C23 C 1.1267(7) 0.2448(7) 0.1530(4) 0.052(3) Uani 1 1 d . . .
H23A H 1.1344 0.2964 0.1407 0.062 Uiso 1 1 calc R . .
H23B H 1.1785 0.2199 0.1570 0.062 Uiso 1 1 calc R . .
C24 C 1.0610(8) 0.0672(6) 0.2013(4) 0.057(3) Uani 1 1 d . . .
H24A H 1.1162 0.0520 0.2001 0.068 Uiso 1 1 calc R . .
H24B H 1.0326 0.0230 0.2126 0.068 Uiso 1 1 calc R . .
C25 C 1.0273(6) 0.2302(6) 0.0859(4) 0.048(3) Uani 1 1 d . . .
C26 C 1.0744(7) 0.1186(6) 0.1222(4) 0.046(2) Uani 1 1 d . . .
H26 H 1.1280 0.0962 0.1239 0.055 Uiso 1 1 calc R . .
C27 C 1.0251(7) 0.0947(7) 0.0772(4) 0.054(3) Uani 1 1 d . . .
C28 C 0.9690(7) 0.0336(6) 0.1353(4) 0.047(2) Uani 1 1 d . . .
C29 C 0.9455(7) 0.1885(9) 0.0182(5) 0.068(4) Uani 1 1 d . . .
H29A H 0.9427 0.2440 0.0124 0.081 Uiso 1 1 calc R . .
H29B H 0.9719 0.1644 -0.0063 0.081 Uiso 1 1 calc R . .
C30 C 0.9213(6) -0.0087(6) 0.0592(4) 0.045(2) Uani 1 1 d . . .
H30A H 0.9520 -0.0230 0.0339 0.054 Uiso 1 1 calc R . .
H30B H 0.9111 -0.0556 0.0761 0.054 Uiso 1 1 calc R . .
C31 C 0.8029(10) 0.2072(6) 0.0154(4) 0.065(4) Uani 1 1 d . . .
C32 C 0.8391(7) 0.0808(6) 0.0035(4) 0.048(2) Uani 1 1 d . . .
C33 C 0.7473(8) 0.0895(6) -0.0078(4) 0.053(3) Uani 1 1 d . . .
H33 H 0.7319 0.0784 -0.0401 0.064 Uiso 1 1 calc R . .
C34 C 0.7752(5) -0.0082(5) 0.0494(3) 0.0329(19) Uani 1 1 d . . .
C35 C 0.6557(9) 0.2084(8) -0.0075(5) 0.067(4) Uani 1 1 d . . .
H35A H 0.6349 0.1938 -0.0382 0.081 Uiso 1 1 calc R . .
H35B H 0.6644 0.2641 -0.0073 0.081 Uiso 1 1 calc R . .
C36 C 0.6376(6) 0.0030(6) 0.0181(4) 0.048(2) Uani 1 1 d . . .
H36A H 0.6378 -0.0490 0.0308 0.058 Uiso 1 1 calc R . .
H36B H 0.6211 -0.0013 -0.0143 0.058 Uiso 1 1 calc R . .
C37 C 0.5704(7) 0.2486(6) 0.0497(4) 0.045(2) Uani 1 1 d . . .
C38 C 0.5461(7) 0.1217(6) 0.0224(4) 0.048(3) Uani 1 1 d . . .
C39 C 0.4846(7) 0.1457(6) 0.0573(4) 0.051(3) Uani 1 1 d . . .
H39 H 0.4296 0.1418 0.0438 0.061 Uiso 1 1 calc R . .
C40 C 0.5533(7) 0.0323(6) 0.0812(4) 0.054(3) Uani 1 1 d . . .
C41 C 0.4539(7) 0.2750(7) 0.0894(3) 0.050(3) Uani 1 1 d . . .
H41A H 0.4002 0.2647 0.0763 0.060 Uiso 1 1 calc R . .
H41B H 0.4677 0.3274 0.0809 0.060 Uiso 1 1 calc R . .
C42 C 0.4479(7) 0.0765(6) 0.1287(4) 0.046(2) Uani 1 1 d . . .
H42A H 0.4573 0.0256 0.1423 0.055 Uiso 1 1 calc R . .
H42B H 0.3935 0.0781 0.1152 0.055 Uiso 1 1 calc R . .
N1 N 0.4550(5) 0.2704(4) 0.1397(3) 0.0428(19) Uani 1 1 d . . .
N2 N 0.4530(6) 0.3120(4) 0.2127(3) 0.046(2) Uani 1 1 d . . .
N3 N 0.4591(5) 0.1361(4) 0.1644(3) 0.044(2) Uani 1 1 d . . .
N4 N 0.4724(6) 0.1767(5) 0.2372(3) 0.051(2) Uani 1 1 d . . .
N5 N 0.5397(5) 0.3494(5) 0.2781(3) 0.0402(18) Uani 1 1 d . . .
N6 N 0.6655(5) 0.3661(4) 0.3043(2) 0.0336(16) Uani 1 1 d . . .
N7 N 0.5544(6) 0.2189(5) 0.3044(3) 0.051(2) Uani 1 1 d . . .
N8 N 0.6676(5) 0.2429(4) 0.3453(3) 0.0355(17) Uani 1 1 d . . .
N9 N 0.8048(4) 0.3731(4) 0.3176(3) 0.0324(16) Uani 1 1 d . . .
N10 N 0.9328(6) 0.3510(5) 0.2997(3) 0.045(2) Uani 1 1 d . . .
N11 N 0.8107(4) 0.2483(4) 0.3548(3) 0.0349(17) Uani 1 1 d . . .
N12 N 0.9396(5) 0.2365(4) 0.3469(3) 0.0374(17) Uani 1 1 d . . .
N13 N 1.0365(5) 0.3077(4) 0.2556(3) 0.0397(18) Uani 1 1 d . . .
N14 N 1.0950(6) 0.2519(5) 0.1971(3) 0.046(2) Uani 1 1 d . . .
N15 N 1.0394(4) 0.1864(4) 0.2989(3) 0.0379(18) Uani 1 1 d . . .
N16 N 1.0570(5) 0.1306(4) 0.2332(3) 0.0417(19) Uani 1 1 d . . .
N17 N 1.0767(6) 0.2009(5) 0.1202(3) 0.052(2) Uani 1 1 d . . .
N18 N 0.9917(5) 0.1744(5) 0.0618(3) 0.045(2) Uani 1 1 d . . .
N19 N 1.0282(4) 0.0853(5) 0.1556(3) 0.0390(18) Uani 1 1 d . . .
N20 N 0.9678(5) 0.0450(5) 0.0892(3) 0.043(2) Uani 1 1 d . . .
N21 N 0.8664(6) 0.1578(6) 0.0186(3) 0.056(2) Uani 1 1 d . . .
N22 N 0.7319(6) 0.1690(5) 0.0034(4) 0.056(2) Uani 1 1 d . . .
N23 N 0.8465(5) 0.0240(5) 0.0411(3) 0.0402(18) Uani 1 1 d . . .
N24 N 0.7151(6) 0.0310(6) 0.0225(3) 0.051(2) Uani 1 1 d . . .
N25 N 0.5966(5) 0.1893(5) 0.0249(3) 0.046(2) Uani 1 1 d . . .
N26 N 0.5050(5) 0.2239(4) 0.0709(3) 0.0423(19) Uani 1 1 d . . .
N27 N 0.5760(5) 0.0497(5) 0.0401(3) 0.050(2) Uani 1 1 d . . .
N28 N 0.5018(6) 0.0886(5) 0.0934(4) 0.052(2) Uani 1 1 d . . .
O1 O 0.5039(5) 0.3917(4) 0.1568(2) 0.0494(18) Uani 1 1 d . . .
O2 O 0.6204(4) 0.4318(4) 0.2406(2) 0.0382(14) Uani 1 1 d . . .
O3 O 0.8488(5) 0.4222(4) 0.2477(3) 0.0538(19) Uani 1 1 d . . .
O4 O 1.0284(6) 0.3679(5) 0.1841(3) 0.074(3) Uani 1 1 d . . .
O5 O 1.0131(6) 0.3017(5) 0.0818(3) 0.070(2) Uani 1 1 d . . .
O6 O 0.8044(6) 0.2774(5) 0.0219(3) 0.070(2) Uani 1 1 d . . .
O7 O 0.6003(7) 0.3149(5) 0.0544(3) 0.070(3) Uani 1 1 d . . .
O8 O 0.5237(5) 0.0592(4) 0.2201(4) 0.070(3) Uani 1 1 d . . .
O9 O 0.6394(5) 0.1171(4) 0.3234(3) 0.059(2) Uani 1 1 d . . .
O10 O 0.8627(4) 0.1267(4) 0.3553(2) 0.0428(16) Uani 1 1 d . . .
O11 O 0.9844(5) 0.0646(4) 0.2855(2) 0.0486(17) Uani 1 1 d . . .
O12 O 0.9261(4) -0.0073(4) 0.1566(3) 0.0520(19) Uani 1 1 d . . .
O13 O 0.7653(5) -0.0612(4) 0.0742(3) 0.0518(18) Uani 1 1 d . . .
O14 O 0.5740(5) -0.0257(4) 0.1061(3) 0.064(2) Uani 1 1 d . . .
O15 O 1.0676(16) 0.0634(13) 0.0410(9) 0.100(8) Uani 0.50 1 d P . .
O16 O 0.5102(18) 0.1029(17) -0.0122(10) 0.063(6) Uani 0.30 1 d PU . .
O17 O 0.884(3) 0.052(3) -0.0312(15) 0.063(6) Uani 0.20 1 d P . .


_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
O5W Ca2 2.24(2) . ?
Cd1 Cl3 2.431(4) . ?
Cd1 Cl2 2.463(4) . ?
Cd1 Cl4 2.477(5) . ?
Cd1 Cl1 2.494(3) . ?
Cd2 Cl7 2.452(4) . ?
Cd2 Cl6 2.465(4) . ?
Cd2 Cl5 2.475(5) . ?
Cd2 Cl8 2.477(5) . ?
O1W Ca1 2.404(10) . ?
O2W Ca1 2.355(10) . ?
O3W Ca1 2.345(12) . ?
Ca1 O11 2.346(8) 2_655 ?
Ca1 O2 2.383(7) . ?
Ca1 O10 2.437(7) 2_655 ?
Ca1 O1 2.442(7) . ?
Ca2 O5 2.289(11) . ?
Ca2 O4 2.424(12) . ?
Ca2 O4W 2.44(3) . ?
C1 O1 1.194(11) . ?
C1 N1 1.373(12) . ?
C1 N2 1.431(13) . ?
C2 N3 1.448(12) . ?
C2 N1 1.471(13) . ?
C2 C3 1.587(15) . ?
C3 N2 1.414(12) . ?
C3 N4 1.455(13) . ?
C4 O8 1.209(12) . ?
C4 N4 1.350(15) . ?
C4 N3 1.384(15) . ?
C5 N2 1.375(13) . ?
C5 N5 1.466(12) . ?
C6 N7 1.434(14) . ?
C6 N4 1.463(16) . ?
C7 O2 1.184(11) . ?
C7 N5 1.362(12) . ?
C7 N6 1.384(11) . ?
C8 N7 1.428(13) . ?
C8 N5 1.450(13) . ?
C8 C9 1.549(13) . ?
C9 N8 1.455(11) . ?
C9 N6 1.500(12) . ?
C10 O9 1.236(11) . ?
C10 N8 1.314(12) . ?
C10 N7 1.390(13) . ?
C11 N9 1.372(13) . ?
C11 N6 1.463(12) . ?
C12 N8 1.434(12) . ?
C12 N11 1.447(13) . ?
C13 O3 1.251(12) . ?
C13 N10 1.375(13) . ?
C13 N9 1.442(12) . ?
C14 N9 1.430(11) . ?
C14 N11 1.464(11) . ?
C14 C15 1.536(13) . ?
C15 N10 1.444(13) . ?
C15 N12 1.461(11) . ?
C16 O10 1.200(11) . ?
C16 N11 1.354(13) . ?
C16 N12 1.385(14) . ?
C17 N13 1.415(13) . ?
C17 N10 1.418(14) . ?
C18 N15 1.393(12) . ?
C18 N12 1.502(11) . ?
C19 O4 1.205(13) . ?
C19 N13 1.364(14) . ?
C19 N14 1.432(14) . ?
C20 N13 1.442(12) . ?
C20 N15 1.452(13) . ?
C20 C21 1.559(15) . ?
C21 N14 1.441(14) . ?
C21 N16 1.447(13) . ?
C22 O11 1.245(12) . ?
C22 N15 1.332(13) . ?
C22 N16 1.385(13) . ?
C23 N17 1.439(16) . ?
C23 N14 1.443(13) . ?
C24 N19 1.440(15) . ?
C24 N16 1.440(13) . ?
C25 O5 1.257(14) . ?
C25 N18 1.308(14) . ?
C25 N17 1.348(16) . ?
C26 N17 1.419(13) . ?
C26 N19 1.420(13) . ?
C26 C27 1.555(16) . ?
C27 N20 1.357(14) . ?
C27 O15 1.43(3) . ?
C27 N18 1.537(15) . ?
C28 O12 1.219(13) . ?
C28 N20 1.362(13) . ?
C28 N19 1.430(14) . ?
C29 N21 1.435(16) . ?
C29 N18 1.461(15) . ?
C30 N23 1.440(13) . ?
C30 N20 1.459(13) . ?
C31 O6 1.224(13) . ?
C31 N21 1.363(17) . ?
C31 N22 1.384(18) . ?
C32 O17 1.40(4) . ?
C32 N21 1.460(14) . ?
C32 N23 1.470(13) . ?
C32 C33 1.563(17) . ?
C33 N22 1.435(14) . ?
C33 N24 1.475(15) . ?
C34 O13 1.185(11) . ?
C34 N23 1.363(12) . ?
C34 N24 1.404(13) . ?
C35 N22 1.464(16) . ?
C35 N25 1.468(17) . ?
C36 N24 1.387(14) . ?
C36 N27 1.500(14) . ?
C37 O7 1.250(13) . ?
C37 N25 1.348(14) . ?
C37 N26 1.376(14) . ?
C38 O16 1.18(3) . ?
C38 N27 1.419(14) . ?
C38 N25 1.441(14) . ?
C38 C39 1.568(17) . ?
C39 N26 1.438(12) . ?
C39 N28 1.455(14) . ?
C40 O14 1.269(14) . ?
C40 N27 1.327(16) . ?
C40 N28 1.368(14) . ?
C41 N26 1.373(14) . ?
C41 N1 1.472(13) . ?
C42 N28 1.445(15) . ?
C42 N3 1.465(12) . ?
O10 Ca1 2.437(7) 2_645 ?
O11 Ca1 2.346(8) 2_645 ?

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
Cl3 Cd1 Cl2 110.16(15) . . ?
Cl3 Cd1 Cl4 107.0(2) . . ?
Cl2 Cd1 Cl4 108.90(19) . . ?
Cl3 Cd1 Cl1 108.32(13) . . ?
Cl2 Cd1 Cl1 116.69(12) . . ?
Cl4 Cd1 Cl1 105.27(16) . . ?
Cl7 Cd2 Cl6 107.71(13) . . ?
Cl7 Cd2 Cl5 113.32(15) . . ?
Cl6 Cd2 Cl5 114.55(14) . . ?
Cl7 Cd2 Cl8 109.93(15) . . ?
Cl6 Cd2 Cl8 105.68(18) . . ?
Cl5 Cd2 Cl8 105.3(2) . . ?
O3W Ca1 O11 166.0(5) . 2_655 ?
O3W Ca1 O2W 89.2(6) . . ?
O11 Ca1 O2W 92.7(5) 2_655 . ?
O3W Ca1 O2 94.2(5) . . ?
O11 Ca1 O2 77.2(2) 2_655 . ?
O2W Ca1 O2 149.2(4) . . ?
O3W Ca1 O1W 80.1(5) . . ?
O11 Ca1 O1W 107.3(4) 2_655 . ?
O2W Ca1 O1W 137.8(4) . . ?
O2 Ca1 O1W 72.7(3) . . ?
O3W Ca1 O10 110.0(5) . 2_655 ?
O11 Ca1 O10 83.8(3) 2_655 2_655 ?
O2W Ca1 O10 74.4(3) . 2_655 ?
O2 Ca1 O10 131.8(2) . 2_655 ?
O1W Ca1 O10 71.5(3) . 2_655 ?
O3W Ca1 O1 76.3(4) . . ?
O11 Ca1 O1 91.2(3) 2_655 . ?
O2W Ca1 O1 71.3(3) . . ?
O2 Ca1 O1 79.7(2) . . ?
O1W Ca1 O1 142.0(3) . . ?
O10 Ca1 O1 145.1(3) 2_655 . ?
O5W Ca2 O5 142.9(6) . . ?
O5W Ca2 O4 69.3(6) . . ?
O5 Ca2 O4 85.3(4) . . ?
O5W Ca2 O4W 77.9(11) . . ?
O5 Ca2 O4W 75.4(12) . . ?
O4 Ca2 O4W 90.0(11) . . ?
O1 C1 N1 125.6(9) . . ?
O1 C1 N2 126.9(8) . . ?
N1 C1 N2 107.4(8) . . ?
N3 C2 N1 112.0(8) . . ?
N3 C2 C3 102.3(7) . . ?
N1 C2 C3 101.5(7) . . ?
N2 C3 N4 117.3(8) . . ?
N2 C3 C2 105.1(8) . . ?
N4 C3 C2 103.6(8) . . ?
O8 C4 N4 124.8(12) . . ?
O8 C4 N3 125.3(11) . . ?
N4 C4 N3 109.9(8) . . ?
N2 C5 N5 115.2(8) . . ?
N7 C6 N4 113.4(9) . . ?
O2 C7 N5 129.4(8) . . ?
O2 C7 N6 123.1(9) . . ?
N5 C7 N6 107.5(8) . . ?
N7 C8 N5 111.6(8) . . ?
N7 C8 C9 103.4(7) . . ?
N5 C8 C9 102.3(7) . . ?
N8 C9 N6 111.0(7) . . ?
N8 C9 C8 102.3(7) . . ?
N6 C9 C8 102.9(7) . . ?
O9 C10 N8 128.3(9) . . ?
O9 C10 N7 122.3(9) . . ?
N8 C10 N7 109.4(8) . . ?
N9 C11 N6 112.1(8) . . ?
N8 C12 N11 113.4(8) . . ?
O3 C13 N10 125.9(9) . . ?
O3 C13 N9 125.0(9) . . ?
N10 C13 N9 109.0(7) . . ?
N9 C14 N11 112.4(7) . . ?
N9 C14 C15 104.3(8) . . ?
N11 C14 C15 104.2(7) . . ?
N10 C15 N12 111.7(7) . . ?
N10 C15 C14 105.9(8) . . ?
N12 C15 C14 102.3(7) . . ?
O10 C16 N11 125.1(10) . . ?
O10 C16 N12 127.1(10) . . ?
N11 C16 N12 107.8(8) . . ?
N13 C17 N10 114.1(8) . . ?
N15 C18 N12 114.5(7) . . ?
O4 C19 N13 130.1(10) . . ?
O4 C19 N14 121.8(10) . . ?
N13 C19 N14 107.8(8) . . ?
N13 C20 N15 115.0(8) . . ?
N13 C20 C21 105.6(8) . . ?
N15 C20 C21 101.8(7) . . ?
N14 C21 N16 116.0(10) . . ?
N14 C21 C20 101.1(8) . . ?
N16 C21 C20 101.9(7) . . ?
O11 C22 N15 127.5(9) . . ?
O11 C22 N16 124.8(9) . . ?
N15 C22 N16 107.7(8) . . ?
N17 C23 N14 113.7(9) . . ?
N19 C24 N16 113.7(9) . . ?
O5 C25 N18 126.2(11) . . ?
O5 C25 N17 122.5(10) . . ?
N18 C25 N17 110.9(10) . . ?
N17 C26 N19 116.8(9) . . ?
N17 C26 C27 104.0(9) . . ?
N19 C26 C27 101.2(9) . . ?
N20 C27 O15 111.3(12) . . ?
N20 C27 N18 112.8(10) . . ?
O15 C27 N18 108.2(12) . . ?
N20 C27 C26 106.8(9) . . ?
O15 C27 C26 117.6(13) . . ?
N18 C27 C26 99.9(8) . . ?
O12 C28 N20 129.1(11) . . ?
O12 C28 N19 124.6(10) . . ?
N20 C28 N19 106.1(9) . . ?
N21 C29 N18 111.2(10) . . ?
N23 C30 N20 112.7(8) . . ?
O6 C31 N21 126.7(14) . . ?
O6 C31 N22 121.0(13) . . ?
N21 C31 N22 112.3(9) . . ?
O17 C32 N21 112(2) . . ?
O17 C32 N23 107(2) . . ?
N21 C32 N23 111.8(8) . . ?
O17 C32 C33 117(2) . . ?
N21 C32 C33 105.0(9) . . ?
N23 C32 C33 104.2(9) . . ?
N22 C33 N24 115.6(10) . . ?
N22 C33 C32 103.7(9) . . ?
N24 C33 C32 102.3(8) . . ?
O13 C34 N23 126.2(9) . . ?
O13 C34 N24 125.6(9) . . ?
N23 C34 N24 108.2(8) . . ?
N22 C35 N25 112.7(9) . . ?
N24 C36 N27 117.0(9) . . ?
O7 C37 N25 127.1(11) . . ?
O7 C37 N26 124.2(10) . . ?
N25 C37 N26 108.7(8) . . ?
O16 C38 N27 102.5(16) . . ?
O16 C38 N25 121.5(18) . . ?
N27 C38 N25 119.7(9) . . ?
O16 C38 C39 108.1(16) . . ?
N27 C38 C39 103.0(9) . . ?
N25 C38 C39 100.0(8) . . ?
N26 C39 N28 113.6(9) . . ?
N26 C39 C38 105.8(9) . . ?
N28 C39 C38 101.2(8) . . ?
O14 C40 N27 127.8(11) . . ?
O14 C40 N28 123.9(12) . . ?
N27 C40 N28 108.3(9) . . ?
N26 C41 N1 113.8(9) . . ?
N28 C42 N3 111.0(9) . . ?
C1 N1 C2 113.3(8) . . ?
C1 N1 C41 123.1(9) . . ?
C2 N1 C41 121.5(8) . . ?
C5 N2 C3 128.4(9) . . ?
C5 N2 C1 119.7(8) . . ?
C3 N2 C1 111.9(8) . . ?
C4 N3 C2 112.2(8) . . ?
C4 N3 C42 122.0(8) . . ?
C2 N3 C42 121.9(8) . . ?
C4 N4 C3 111.8(9) . . ?
C4 N4 C6 125.0(9) . . ?
C3 N4 C6 121.8(9) . . ?
C7 N5 C8 114.7(7) . . ?
C7 N5 C5 119.7(8) . . ?
C8 N5 C5 125.6(8) . . ?
C7 N6 C11 122.1(7) . . ?
C7 N6 C9 110.9(7) . . ?
C11 N6 C9 119.5(7) . . ?
C10 N7 C8 110.7(8) . . ?
C10 N7 C6 124.6(9) . . ?
C8 N7 C6 121.1(9) . . ?
C10 N8 C12 124.0(8) . . ?
C10 N8 C9 112.7(8) . . ?
C12 N8 C9 122.7(8) . . ?
C11 N9 C14 126.3(8) . . ?
C11 N9 C13 122.3(8) . . ?
C14 N9 C13 109.9(7) . . ?
C13 N10 C17 120.5(8) . . ?
C13 N10 C15 110.1(8) . . ?
C17 N10 C15 126.0(9) . . ?
C16 N11 C12 121.9(8) . . ?
C16 N11 C14 112.2(7) . . ?
C12 N11 C14 120.5(7) . . ?
C16 N12 C15 112.9(8) . . ?
C16 N12 C18 123.1(8) . . ?
C15 N12 C18 124.1(8) . . ?
C19 N13 C17 119.5(8) . . ?
C19 N13 C20 110.7(8) . . ?
C17 N13 C20 127.0(9) . . ?
C19 N14 C21 111.9(8) . . ?
C19 N14 C23 124.2(9) . . ?
C21 N14 C23 123.8(9) . . ?
C22 N15 C18 124.3(8) . . ?
C22 N15 C20 113.6(8) . . ?
C18 N15 C20 122.1(8) . . ?
C22 N16 C24 122.3(9) . . ?
C22 N16 C21 111.7(8) . . ?
C24 N16 C21 122.9(9) . . ?
C25 N17 C26 112.8(9) . . ?
C25 N17 C23 126.4(9) . . ?
C26 N17 C23 120.8(10) . . ?
C25 N18 C29 122.6(10) . . ?
C25 N18 C27 110.8(9) . . ?
C29 N18 C27 124.2(10) . . ?
C26 N19 C28 111.4(8) . . ?
C26 N19 C24 122.5(9) . . ?
C28 N19 C24 117.1(8) . . ?
C27 N20 C28 113.2(9) . . ?
C27 N20 C30 127.0(9) . . ?
C28 N20 C30 118.0(9) . . ?
C31 N21 C29 119.7(12) . . ?
C31 N21 C32 108.5(10) . . ?
C29 N21 C32 127.0(11) . . ?
C31 N22 C33 110.0(10) . . ?
C31 N22 C35 124.1(10) . . ?
C33 N22 C35 124.3(10) . . ?
C34 N23 C30 122.3(8) . . ?
C34 N23 C32 112.4(8) . . ?
C30 N23 C32 123.5(9) . . ?
C36 N24 C34 121.1(10) . . ?
C36 N24 C33 124.8(9) . . ?
C34 N24 C33 112.4(9) . . ?
C37 N25 C38 114.8(9) . . ?
C37 N25 C35 116.7(9) . . ?
C38 N25 C35 125.3(10) . . ?
C41 N26 C37 122.2(9) . . ?
C41 N26 C39 124.5(9) . . ?
C37 N26 C39 110.2(9) . . ?
C40 N27 C38 114.1(9) . . ?
C40 N27 C36 122.1(9) . . ?
C38 N27 C36 123.2(10) . . ?
C40 N28 C42 122.3(9) . . ?
C40 N28 C39 112.4(10) . . ?
C42 N28 C39 121.2(9) . . ?
C1 O1 Ca1 151.6(6) . . ?
C7 O2 Ca1 158.1(6) . . ?
C19 O4 Ca2 154.0(9) . . ?
C25 O5 Ca2 153.1(8) . . ?
C16 O10 Ca1 148.9(8) . 2_645 ?
C22 O11 Ca1 154.1(7) . 2_645 ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.68
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.985
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.261

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.500 0.000 927 528 ' '
2 0.005 0.000 0.500 927 529 ' '
3 0.241 0.813 0.818 180 97 ' '
4 0.259 0.313 0.682 180 106 ' '
5 0.741 0.687 0.318 180 96 ' '
6 0.759 0.187 0.182 180 102 ' '
_platon_squeeze_details          
;
;
