#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:18:37 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281449 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/61/7246155.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7246155
loop_
_publ_author_name
'Chen, Kai'
'Zhu, Zhao-Qiang'
'Zhang, Ming-Hui'
'Yang, Xiang'
'Li, Jie'
'Chen, Chen'
'Redshaw, Carl'
_publ_section_title
;
 4,4′-Biphenyldisulfonic acid induced coordination polymers of
 symmetrical tetramethyl cucurbit[6]uril with alkaline-earth metals for
 detection of antibiotics
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              961
_journal_page_last               970
_journal_paper_doi               10.1039/D2CE01470J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C64 H60 Ca2 N24 O34 S4'
_chemical_formula_weight         1917.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-31 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                95.591(5)
_cell_angle_beta                 94.067(5)
_cell_angle_gamma                102.427(5)
_cell_formula_units_Z            2
_cell_length_a                   10.493(5)
_cell_length_b                   15.940(5)
_cell_length_c                   28.368(5)
_cell_measurement_reflns_used    3492
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.48
_cell_measurement_theta_min      2.24
_cell_volume                     4591(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25894
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.724
_exptl_absorpt_coefficient_mu    0.307
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       lump
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.073
_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     1157
_refine_ls_number_reflns         16089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0681
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9100
_reflns_number_total             16089
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01470j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7246155--7246157.cif.'
_cod_database_code               7246155
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.941
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.56331(9) 0.68205(6) 0.85786(3) 0.0396(3) Uani 1 1 d . . . . .
Ca2 Ca -0.28292(9) 0.80050(6) 0.65791(3) 0.0373(2) Uani 1 1 d . . . . .
O1 O 0.4592(3) 0.8022(2) 0.87655(11) 0.0426(8) Uani 1 1 d . . . . .
O2 O 0.3395(3) 0.60860(19) 0.86478(11) 0.0396(7) Uani 1 1 d . . . . .
O3 O 0.2847(3) 0.4913(2) 0.74616(10) 0.0425(8) Uani 1 1 d . . . . .
O4 O 0.3465(3) 0.6061(2) 0.65731(11) 0.0433(8) Uani 1 1 d . . . . .
O5 O 0.4895(3) 0.82097(18) 0.66388(10) 0.0346(7) Uani 1 1 d . . . . .
O6 O 0.5431(3) 0.9159(2) 0.77842(10) 0.0423(8) Uani 1 1 d . . . . .
O7 O -0.0584(3) 0.87041(19) 0.65312(10) 0.0379(7) Uani 1 1 d . . . . .
O8 O -0.1779(3) 0.68031(19) 0.64060(10) 0.0361(7) Uani 1 1 d . . . . .
O9 O -0.2644(3) 0.56631(19) 0.73592(10) 0.0378(7) Uani 1 1 d . . . . .
O10 O -0.2089(3) 0.66671(19) 0.85320(11) 0.0403(8) Uani 1 1 d . . . . .
O11 O -0.0680(3) 0.8929(2) 0.87006(12) 0.0480(8) Uani 1 1 d . . . . .
O12 O -0.0038(3) 0.9860(2) 0.77461(11) 0.0456(8) Uani 1 1 d . . . . .
O13 O 0.3336(5) 0.5523(3) 0.50368(16) 0.1002(17) Uani 1 1 d . . . . .
O14 O 0.2946(4) 0.4141(3) 0.45705(12) 0.0777(13) Uani 1 1 d . . . . .
O15 O 0.1359(4) 0.4443(4) 0.50767(16) 0.0960(16) Uani 1 1 d . . . . .
O16 O 0.7859(4) 0.2821(2) 0.82163(16) 0.0778(13) Uani 1 1 d . . . . .
O17 O 0.5607(4) 0.2244(3) 0.83398(14) 0.0775(12) Uani 1 1 d . . . . .
O18 O 0.6785(4) 0.1384(2) 0.78791(15) 0.0753(12) Uani 1 1 d . . . . .
O19 O 0.0167(5) 0.1704(2) 0.55994(13) 0.0763(13) Uani 1 1 d . . . . .
O20 O -0.0467(5) 0.0319(2) 0.58921(14) 0.0787(13) Uani 1 1 d . . . . .
O21 O -0.1996(5) 0.1219(4) 0.58312(16) 0.118(2) Uani 1 1 d . . . . .
O22 O 0.3035(7) 0.4374(4) 0.9478(2) 0.142(3) Uani 1 1 d . . . . .
O23 O 0.2186(6) 0.3054(5) 0.98023(16) 0.127(2) Uani 1 1 d . . . . .
O24 O 0.4321(5) 0.3313(3) 0.95569(16) 0.0974(16) Uani 1 1 d . . . . .
O1W O 0.4447(7) 0.7177(4) 0.7790(2) 0.138(2) Uani 1 1 d . . . . .
O2W O 0.6905(4) 0.8060(2) 0.82507(14) 0.0669(11) Uani 1 1 d . . . . .
O3W O 0.6440(4) 0.7490(3) 0.93793(13) 0.0701(11) Uani 1 1 d . . . . .
O4W O 0.5660(4) 0.5573(3) 0.90386(16) 0.0870(14) Uani 1 1 d . . . . .
O5W O 0.5282(4) 0.5668(3) 0.79381(13) 0.0715(12) Uani 1 1 d . . . . .
O6W O -0.2450(4) 0.9139(3) 0.72323(14) 0.0889(15) Uani 1 1 d . . . . .
O7W O -0.2999(4) 0.9248(2) 0.61568(14) 0.0717(11) Uani 1 1 d . . . . .
O8W O -0.3684(3) 0.7340(2) 0.57855(11) 0.0550(9) Uani 1 1 d . . . . .
O9W O -0.4051(3) 0.6824(2) 0.69436(12) 0.0492(9) Uani 1 1 d . . . . .
O10W O -0.1582(7) 0.7693(5) 0.7399(2) 0.166(3) Uani 1 1 d . . . . .
S1 S 0.27240(15) 0.46057(9) 0.49963(5) 0.0560(4) Uani 1 1 d . . . . .
S2 S 0.66403(13) 0.22469(8) 0.80286(5) 0.0496(3) Uani 1 1 d . . . . .
S3 S -0.06573(14) 0.11911(9) 0.59038(5) 0.0535(4) Uani 1 1 d . . . . .
S4 S 0.3015(2) 0.34501(13) 0.94852(6) 0.0835(6) Uani 1 1 d . . . . .
C1 C 0.3785(4) 0.8370(3) 0.89439(14) 0.0312(10) Uani 1 1 d . . . . .
C2 C 0.2626(4) 0.9421(3) 0.91606(14) 0.0321(10) Uani 1 1 d . . . . .
H2 H 0.299881 0.990471 0.940635 0.039 Uiso 1 1 calc R U . . .
C3 C 0.0416(5) 0.8935(3) 0.88887(16) 0.0369(11) Uani 1 1 d . . . . .
C4 C 0.2050(4) 0.8587(3) 0.93819(15) 0.0324(10) Uani 1 1 d . . . . .
H4 H 0.206028 0.869491 0.972834 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2878(4) 0.7202(3) 0.94169(15) 0.0331(10) Uani 1 1 d . . . . .
H5A H 0.266911 0.724030 0.974479 0.040 Uiso 1 1 calc R U . . .
H5B H 0.374563 0.708146 0.941359 0.040 Uiso 1 1 calc R U . . .
C6 C -0.0258(4) 0.7627(3) 0.92886(16) 0.0364(11) Uani 1 1 d . . . . .
H6A H -0.012612 0.761457 0.962959 0.044 Uiso 1 1 calc R U . . .
H6B H -0.111415 0.774772 0.921855 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2295(4) 0.5995(3) 0.87818(14) 0.0288(9) Uani 1 1 d . . . . .
C8 C 0.0557(4) 0.6202(3) 0.92257(14) 0.0293(10) Uani 1 1 d . . . . .
C9 C 0.0087(4) 0.5370(3) 0.88605(14) 0.0290(9) Uani 1 1 d . . . . .
C10 C -0.1182(4) 0.6366(3) 0.87010(15) 0.0297(10) Uani 1 1 d . . . . .
C11 C 0.0380(5) 0.6073(3) 0.97425(15) 0.0450(12) Uani 1 1 d . . . . .
H11A H 0.092017 0.569709 0.984597 0.068 Uiso 1 1 calc R U . . .
H11B H -0.052180 0.581752 0.977266 0.068 Uiso 1 1 calc R U . . .
H11C H 0.063128 0.662143 0.993558 0.068 Uiso 1 1 calc R U . . .
C12 C -0.0335(5) 0.4524(3) 0.90796(16) 0.0435(12) Uani 1 1 d . . . . .
H12A H -0.057244 0.404943 0.883115 0.065 Uiso 1 1 calc R U . . .
H12B H -0.107419 0.455102 0.925679 0.065 Uiso 1 1 calc R U . . .
H12C H 0.037785 0.444180 0.928833 0.065 Uiso 1 1 calc R U . . .
C13 C 0.1392(4) 0.4641(3) 0.82721(14) 0.0322(10) Uani 1 1 d . . . . .
H13A H 0.231764 0.464531 0.827237 0.039 Uiso 1 1 calc R U . . .
H13B H 0.096447 0.410733 0.838642 0.039 Uiso 1 1 calc R U . . .
C14 C -0.1851(4) 0.4959(3) 0.82108(14) 0.0308(10) Uani 1 1 d . . . . .
H14A H -0.268753 0.512288 0.817400 0.037 Uiso 1 1 calc R U . . .
H14B H -0.201026 0.439225 0.832217 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1634(4) 0.4739(3) 0.74229(15) 0.0298(10) Uani 1 1 d . . . . .
C16 C -0.0506(4) 0.4316(3) 0.76228(14) 0.0277(9) Uani 1 1 d . . . . .
H16 H -0.083292 0.373812 0.771631 0.033 Uiso 1 1 calc R U . . .
C17 C -0.0513(4) 0.4293(3) 0.70779(15) 0.0295(10) Uani 1 1 d . . . . .
H17 H -0.088329 0.371001 0.691646 0.035 Uiso 1 1 calc R U . . .
C18 C -0.1843(4) 0.5203(3) 0.73602(15) 0.0297(10) Uani 1 1 d . . . . .
C19 C 0.1386(4) 0.4557(3) 0.65509(14) 0.0323(10) Uani 1 1 d . . . . .
H19A H 0.088244 0.405092 0.634918 0.039 Uiso 1 1 calc R U . . .
H19B H 0.228295 0.449052 0.659353 0.039 Uiso 1 1 calc R U . . .
C20 C -0.1727(4) 0.5038(3) 0.64914(15) 0.0322(10) Uani 1 1 d . . . . .
H20A H -0.253895 0.523525 0.649365 0.039 Uiso 1 1 calc R U . . .
H20B H -0.190322 0.449040 0.628966 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2427(4) 0.5989(3) 0.63283(14) 0.0299(10) Uani 1 1 d . . . . .
C22 C 0.0259(4) 0.5424(3) 0.60133(14) 0.0291(9) Uani 1 1 d . . . . .
H22 H -0.007861 0.493326 0.576854 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0819(4) 0.6275(3) 0.57982(14) 0.0289(9) Uani 1 1 d . . . . .
H23 H 0.082458 0.617785 0.545194 0.035 Uiso 1 1 calc R U . . .
C24 C -0.0947(4) 0.6462(3) 0.62247(14) 0.0288(9) Uani 1 1 d . . . . .
C25 C 0.3093(4) 0.7240(3) 0.58832(16) 0.0344(10) Uani 1 1 d . . . . .
H25A H 0.294300 0.723639 0.554154 0.041 Uiso 1 1 calc R U . . .
H25B H 0.395463 0.712600 0.595157 0.041 Uiso 1 1 calc R U . . .
C26 C -0.0043(4) 0.7634(3) 0.57495(14) 0.0289(9) Uani 1 1 d . . . . .
H26A H -0.091793 0.774353 0.574525 0.035 Uiso 1 1 calc R U . . .
H26B H 0.017334 0.757820 0.542281 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4017(4) 0.8507(3) 0.64615(14) 0.0268(9) Uani 1 1 d . . . . .
C28 C 0.2256(4) 0.8661(3) 0.59380(14) 0.0280(9) Uani 1 1 d . . . . .
C29 C 0.2692(4) 0.9497(3) 0.63115(14) 0.0291(9) Uani 1 1 d . . . . .
C30 C 0.0507(4) 0.8828(3) 0.63910(14) 0.0271(9) Uani 1 1 d . . . . .
C31 C 0.2428(5) 0.8802(3) 0.54199(15) 0.0443(12) Uani 1 1 d . . . . .
H31A H 0.222302 0.825350 0.522605 0.066 Uiso 1 1 calc R U . . .
H31B H 0.331921 0.908802 0.539255 0.066 Uiso 1 1 calc R U . . .
H31C H 0.185112 0.915331 0.531509 0.066 Uiso 1 1 calc R U . . .
C32 C 0.3044(5) 1.0351(3) 0.60956(18) 0.0451(12) Uani 1 1 d . . . . .
H32A H 0.333407 1.081881 0.634593 0.068 Uiso 1 1 calc R U . . .
H32B H 0.228711 1.043815 0.591336 0.068 Uiso 1 1 calc R U . . .
H32C H 0.373327 1.033116 0.589226 0.068 Uiso 1 1 calc R U . . .
C33 C 0.4672(4) 0.9913(3) 0.69566(15) 0.0350(10) Uani 1 1 d . . . . .
H33A H 0.550060 0.973946 0.699466 0.042 Uiso 1 1 calc R U . . .
H33B H 0.484898 1.048788 0.685610 0.042 Uiso 1 1 calc R U . . .
C34 C 0.1345(4) 1.0141(3) 0.69213(15) 0.0365(11) Uani 1 1 d . . . . .
H34A H 0.170306 1.068953 0.680796 0.044 Uiso 1 1 calc R U . . .
H34B H 0.040749 1.008742 0.692669 0.044 Uiso 1 1 calc R U . . .
C35 C 0.4636(4) 0.9622(3) 0.77953(15) 0.0310(10) Uani 1 1 d . . . . .
C36 C 0.3294(4) 1.0509(3) 0.75507(15) 0.0321(10) Uani 1 1 d . . . . .
H36 H 0.358936 1.108868 0.745531 0.038 Uiso 1 1 calc R U . . .
C37 C 0.1162(5) 1.0077(3) 0.77754(16) 0.0344(10) Uani 1 1 d . . . . .
C38 C 0.3340(4) 1.0533(3) 0.80944(15) 0.0314(10) Uani 1 1 d . . . . .
H38 H 0.375529 1.111093 0.825353 0.038 Uiso 1 1 calc R U . . .
C39 C 0.4562(4) 0.9771(3) 0.86633(15) 0.0356(10) Uani 1 1 d . . . . .
H39A H 0.536109 0.955900 0.865167 0.043 Uiso 1 1 calc R U . . .
H39B H 0.477398 1.032300 0.886111 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1528(5) 1.0339(3) 0.86528(15) 0.0369(11) Uani 1 1 d . . . . .
H40A H 0.209070 1.082957 0.884953 0.044 Uiso 1 1 calc R U . . .
H40B H 0.065021 1.044326 0.862638 0.044 Uiso 1 1 calc R U . . .
C41 C 0.6126(5) 0.2657(3) 0.75096(18) 0.0456(12) Uani 1 1 d . . . . .
C42 C 0.6201(5) 0.2257(3) 0.70648(19) 0.0516(13) Uani 1 1 d . . . . .
H42 H 0.657776 0.177942 0.703503 0.062 Uiso 1 1 calc R U . . .
C43 C 0.5723(5) 0.2555(3) 0.6656(2) 0.0565(14) Uani 1 1 d . . . . .
H43 H 0.578018 0.227193 0.635831 0.068 Uiso 1 1 calc R U . . .
C44 C 0.5155(5) 0.3279(3) 0.66907(18) 0.0451(12) Uani 1 1 d . . . . .
C45 C 0.5127(5) 0.3698(3) 0.71436(18) 0.0466(12) Uani 1 1 d . . . . .
H45 H 0.478244 0.418921 0.717404 0.056 Uiso 1 1 calc R U . . .
C46 C 0.5601(5) 0.3401(3) 0.75510(19) 0.0471(12) Uani 1 1 d . . . . .
H46 H 0.557207 0.369128 0.784923 0.057 Uiso 1 1 calc R U . . .
C47 C 0.4599(5) 0.3590(3) 0.62629(17) 0.0434(12) Uani 1 1 d . . . . .
C48 C 0.3856(5) 0.3027(3) 0.58959(18) 0.0537(14) Uani 1 1 d . . . . .
H48 H 0.373510 0.243487 0.591014 0.064 Uiso 1 1 calc R U . . .
C49 C 0.3281(5) 0.3317(3) 0.55053(18) 0.0538(14) Uani 1 1 d . . . . .
H49 H 0.275951 0.292583 0.526657 0.065 Uiso 1 1 calc R U . . .
C50 C 0.3498(5) 0.4204(3) 0.54772(16) 0.0428(12) Uani 1 1 d . . . . .
C51 C 0.4265(5) 0.4775(3) 0.58376(17) 0.0431(12) Uani 1 1 d . . . . .
H51 H 0.442534 0.536641 0.581655 0.052 Uiso 1 1 calc R U . . .
C52 C 0.4791(4) 0.4476(3) 0.62251(17) 0.0427(12) Uani 1 1 d . . . . .
H52 H 0.528673 0.486912 0.646846 0.051 Uiso 1 1 calc R U . . .
C53 C 0.2370(6) 0.2965(4) 0.89032(19) 0.0559(14) Uani 1 1 d . . . . .
C54 C 0.3182(6) 0.3037(4) 0.8538(2) 0.0622(15) Uani 1 1 d . . . . .
H54 H 0.407537 0.327134 0.860659 0.075 Uiso 1 1 calc R U . . .
C55 C 0.2674(5) 0.2764(4) 0.80787(18) 0.0537(14) Uani 1 1 d . . . . .
H55 H 0.323453 0.280957 0.783825 0.064 Uiso 1 1 calc R U . . .
C56 C 0.1360(5) 0.2425(3) 0.79612(17) 0.0412(12) Uani 1 1 d . . . . .
C57 C 0.0571(5) 0.2316(3) 0.83291(17) 0.0493(13) Uani 1 1 d . . . . .
H57 H -0.031258 0.205128 0.826122 0.059 Uiso 1 1 calc R U . . .
C58 C 0.1063(6) 0.2591(3) 0.8796(2) 0.0570(15) Uani 1 1 d . . . . .
H58 H 0.050891 0.252291 0.903816 0.068 Uiso 1 1 calc R U . . .
C59 C 0.0803(5) 0.2190(3) 0.74483(17) 0.0409(12) Uani 1 1 d . . . . .
C60 C 0.1512(5) 0.2502(3) 0.70801(18) 0.0462(12) Uani 1 1 d . . . . .
H60 H 0.230729 0.289959 0.715483 0.055 Uiso 1 1 calc R U . . .
C61 C 0.1075(5) 0.2242(3) 0.66152(18) 0.0447(12) Uani 1 1 d . . . . .
H61 H 0.157729 0.244991 0.637658 0.054 Uiso 1 1 calc R U . . .
C62 C -0.0136(5) 0.1661(3) 0.64980(17) 0.0411(12) Uani 1 1 d . . . . .
C63 C -0.0872(5) 0.1386(3) 0.68565(17) 0.0467(12) Uani 1 1 d . . . . .
H63 H -0.169357 0.101735 0.678211 0.056 Uiso 1 1 calc R U . . .
C64 C -0.0411(5) 0.1648(3) 0.73244(18) 0.0477(13) Uani 1 1 d . . . . .
H64 H -0.092867 0.145668 0.756229 0.057 Uiso 1 1 calc R U . . .
N1 N 0.3631(3) 0.9177(2) 0.88836(12) 0.0332(8) Uani 1 1 d . . . . .
N2 N 0.1507(3) 0.9574(2) 0.88864(13) 0.0361(9) Uani 1 1 d . . . . .
N3 N 0.2914(3) 0.8026(2) 0.92450(12) 0.0335(8) Uani 1 1 d . . . . .
N4 N 0.0735(3) 0.8328(2) 0.91531(13) 0.0340(8) Uani 1 1 d . . . . .
N5 N 0.1938(3) 0.6480(2) 0.91446(12) 0.0309(8) Uani 1 1 d . . . . .
N6 N -0.0251(3) 0.6781(2) 0.90522(12) 0.0312(8) Uani 1 1 d . . . . .
N7 N 0.1241(3) 0.5361(2) 0.85986(11) 0.0267(8) Uani 1 1 d . . . . .
N8 N -0.1006(3) 0.5568(2) 0.85709(12) 0.0299(8) Uani 1 1 d . . . . .
N9 N 0.0861(3) 0.4648(2) 0.77892(12) 0.0311(8) Uani 1 1 d . . . . .
N10 N -0.1354(3) 0.4890(2) 0.77482(12) 0.0302(8) Uani 1 1 d . . . . .
N11 N 0.0871(3) 0.4579(2) 0.70082(12) 0.0313(8) Uani 1 1 d . . . . .
N12 N -0.1332(3) 0.4897(2) 0.69655(12) 0.0301(8) Uani 1 1 d . . . . .
N13 N 0.1369(3) 0.5313(2) 0.63074(12) 0.0315(8) Uani 1 1 d . . . . .
N14 N -0.0774(3) 0.5658(2) 0.62864(11) 0.0278(8) Uani 1 1 d . . . . .
N15 N 0.2118(3) 0.6556(2) 0.60348(12) 0.0298(8) Uani 1 1 d . . . . .
N16 N -0.0062(3) 0.6827(2) 0.59371(12) 0.0295(8) Uani 1 1 d . . . . .
N17 N 0.3075(3) 0.8101(2) 0.61158(12) 0.0294(8) Uani 1 1 d . . . . .
N18 N 0.0869(3) 0.8373(2) 0.60100(12) 0.0308(8) Uani 1 1 d . . . . .
N19 N 0.3825(3) 0.9322(2) 0.65831(11) 0.0276(8) Uani 1 1 d . . . . .
N20 N 0.1562(3) 0.9452(2) 0.65867(12) 0.0298(8) Uani 1 1 d . . . . .
N21 N 0.4146(3) 0.9954(2) 0.74110(12) 0.0312(8) Uani 1 1 d . . . . .
N22 N 0.1909(3) 1.0155(2) 0.73983(13) 0.0348(9) Uani 1 1 d . . . . .
N23 N 0.4130(3) 0.9908(2) 0.81875(12) 0.0330(8) Uani 1 1 d . . . . .
N24 N 0.1985(3) 1.0289(2) 0.81828(13) 0.0353(9) Uani 1 1 d . . . . .
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'
S S 0.1246 0.1234 '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'
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
O5W Ca1 O2 78.40(12) . . ?
O5W Ca1 O3W 153.54(15) . . ?
O2 Ca1 O3W 104.16(13) . . ?
O5W Ca1 O1 133.83(13) . . ?
O2 Ca1 O1 77.77(11) . . ?
O3W Ca1 O1 71.31(12) . . ?
O5W Ca1 O2W 103.98(14) . . ?
O2 Ca1 O2W 141.42(12) . . ?
O3W Ca1 O2W 90.38(15) . . ?
O1 Ca1 O2W 73.40(12) . . ?
O5W Ca1 O10 80.58(12) . 1_655 ?
O2 Ca1 O10 145.92(11) . 1_655 ?
O3W Ca1 O10 83.77(12) . 1_655 ?
O1 Ca1 O10 135.13(11) . 1_655 ?
O2W Ca1 O10 70.00(12) . 1_655 ?
O5W Ca1 O4W 79.94(16) . . ?
O2 Ca1 O4W 71.34(13) . . ?
O3W Ca1 O4W 76.17(15) . . ?
O1 Ca1 O4W 127.27(14) . . ?
O2W Ca1 O4W 147.23(15) . . ?
O10 Ca1 O4W 78.82(13) 1_655 . ?
O5W Ca1 O1W 66.76(17) . . ?
O2 Ca1 O1W 79.48(17) . . ?
O3W Ca1 O1W 139.68(17) . . ?
O1 Ca1 O1W 70.36(15) . . ?
O2W Ca1 O1W 67.07(18) . . ?
O10 Ca1 O1W 115.88(16) 1_655 . ?
O4W Ca1 O1W 139.39(19) . . ?
O7 Ca2 O9W 138.47(11) . . ?
O7 Ca2 O6W 77.95(12) . . ?
O9W Ca2 O6W 100.35(14) . . ?
O7 Ca2 O8W 106.41(12) . . ?
O9W Ca2 O8W 92.80(13) . . ?
O6W Ca2 O8W 154.22(15) . . ?
O7 Ca2 O8 76.59(11) . . ?
O9W Ca2 O8 74.33(11) . . ?
O6W Ca2 O8 131.69(14) . . ?
O8W Ca2 O8 73.18(11) . . ?
O7 Ca2 O7W 76.76(13) . . ?
O9W Ca2 O7W 144.38(13) . . ?
O6W Ca2 O7W 79.22(16) . . ?
O8W Ca2 O7W 77.22(13) . . ?
O8 Ca2 O7W 132.09(12) . . ?
O7 Ca2 O5 145.71(10) . 1_455 ?
O9W Ca2 O5 71.19(10) . 1_455 ?
O6W Ca2 O5 79.69(12) . 1_455 ?
O8W Ca2 O5 83.79(11) . 1_455 ?
O8 Ca2 O5 137.14(11) . 1_455 ?
O7W Ca2 O5 73.75(12) . 1_455 ?
O7 Ca2 O10W 76.61(17) . . ?
O9W Ca2 O10W 66.21(17) . . ?
O6W Ca2 O10W 63.7(2) . . ?
O8W Ca2 O10W 142.00(18) . . ?
O8 Ca2 O10W 70.81(17) . . ?
O7W Ca2 O10W 137.89(19) . . ?
O5 Ca2 O10W 115.49(17) 1_455 . ?
C1 O1 Ca1 154.6(3) . . ?
C7 O2 Ca1 156.5(3) . . ?
C27 O5 Ca2 145.5(3) . 1_655 ?
C30 O7 Ca2 158.2(3) . . ?
C24 O8 Ca2 153.2(3) . . ?
C10 O10 Ca1 146.7(3) . 1_455 ?
O14 S1 O15 112.3(3) . . ?
O14 S1 O13 113.2(3) . . ?
O15 S1 O13 113.0(3) . . ?
O14 S1 C50 107.4(2) . . ?
O15 S1 C50 105.0(2) . . ?
O13 S1 C50 105.3(2) . . ?
O16 S2 O18 112.8(3) . . ?
O16 S2 O17 113.4(3) . . ?
O18 S2 O17 111.9(3) . . ?
O16 S2 C41 106.0(2) . . ?
O18 S2 C41 106.1(2) . . ?
O17 S2 C41 106.0(2) . . ?
O21 S3 O20 112.6(4) . . ?
O21 S3 O19 113.4(3) . . ?
O20 S3 O19 112.8(3) . . ?
O21 S3 C62 105.6(3) . . ?
O20 S3 C62 104.6(2) . . ?
O19 S3 C62 106.9(2) . . ?
O23 S4 O24 112.6(3) . . ?
O23 S4 O22 113.6(4) . . ?
O24 S4 O22 111.0(4) . . ?
O23 S4 C53 107.4(3) . . ?
O24 S4 C53 107.0(3) . . ?
O22 S4 C53 104.7(3) . . ?
O1 C1 N1 125.4(4) . . ?
O1 C1 N3 126.0(4) . . ?
N1 C1 N3 108.5(4) . . ?
N2 C2 N1 115.3(3) . . ?
N2 C2 C4 103.1(3) . . ?
N1 C2 C4 103.4(3) . . ?
O11 C3 N2 125.6(4) . . ?
O11 C3 N4 126.2(4) . . ?
N2 C3 N4 108.2(4) . . ?
N4 C4 N3 115.1(3) . . ?
N4 C4 C2 103.0(3) . . ?
N3 C4 C2 102.5(3) . . ?
N3 C5 N5 114.5(3) . . ?
N6 C6 N4 114.3(3) . . ?
O2 C7 N5 126.1(4) . . ?
O2 C7 N7 125.1(4) . . ?
N5 C7 N7 108.8(4) . . ?
N5 C8 N6 112.8(3) . . ?
N5 C8 C11 112.1(4) . . ?
N6 C8 C11 111.3(3) . . ?
N5 C8 C9 102.4(3) . . ?
N6 C8 C9 102.2(3) . . ?
C11 C8 C9 115.4(3) . . ?
N7 C9 N8 112.8(3) . . ?
N7 C9 C12 110.9(3) . . ?
N8 C9 C12 111.7(4) . . ?
N7 C9 C8 102.6(3) . . ?
N8 C9 C8 103.0(3) . . ?
C12 C9 C8 115.3(3) . . ?
O10 C10 N8 124.7(4) . . ?
O10 C10 N6 125.2(4) . . ?
N8 C10 N6 110.1(4) . . ?
N9 C13 N7 114.3(3) . . ?
N8 C14 N10 115.3(3) . . ?
O3 C15 N11 125.0(4) . . ?
O3 C15 N9 125.7(4) . . ?
N11 C15 N9 109.2(4) . . ?
N9 C16 N10 114.7(3) . . ?
N9 C16 C17 103.2(3) . . ?
N10 C16 C17 104.0(3) . . ?
N11 C17 N12 115.2(3) . . ?
N11 C17 C16 103.3(3) . . ?
N12 C17 C16 103.0(3) . . ?
O9 C18 N10 126.0(4) . . ?
O9 C18 N12 125.1(4) . . ?
N10 C18 N12 108.9(4) . . ?
N11 C19 N13 114.9(3) . . ?
N12 C20 N14 114.3(3) . . ?
O4 C21 N15 126.9(4) . . ?
O4 C21 N13 125.1(4) . . ?
N15 C21 N13 108.0(4) . . ?
N13 C22 N14 113.3(3) . . ?
N13 C22 C23 102.6(3) . . ?
N14 C22 C23 102.5(3) . . ?
N15 C23 N16 113.7(3) . . ?
N15 C23 C22 103.3(3) . . ?
N16 C23 C22 103.1(3) . . ?
O8 C24 N16 125.9(4) . . ?
O8 C24 N14 125.1(4) . . ?
N16 C24 N14 109.0(3) . . ?
N15 C25 N17 113.1(3) . . ?
N16 C26 N18 114.9(3) . . ?
O5 C27 N17 126.5(4) . . ?
O5 C27 N19 125.3(4) . . ?
N17 C27 N19 108.2(3) . . ?
N18 C28 N17 113.4(3) . . ?
N18 C28 C31 111.1(3) . . ?
N17 C28 C31 112.3(3) . . ?
N18 C28 C29 101.8(3) . . ?
N17 C28 C29 101.8(3) . . ?
C31 C28 C29 115.7(3) . . ?
N20 C29 N19 112.5(3) . . ?
N20 C29 C32 112.1(3) . . ?
N19 C29 C32 111.6(3) . . ?
N20 C29 C28 102.7(3) . . ?
N19 C29 C28 102.2(3) . . ?
C32 C29 C28 115.1(3) . . ?
O7 C30 N20 125.5(4) . . ?
O7 C30 N18 125.9(4) . . ?
N20 C30 N18 108.7(4) . . ?
N21 C33 N19 114.7(3) . . ?
N22 C34 N20 114.8(3) . . ?
O6 C35 N23 125.7(4) . . ?
O6 C35 N21 125.4(4) . . ?
N23 C35 N21 108.9(4) . . ?
N21 C36 N22 114.6(3) . . ?
N21 C36 C38 104.8(3) . . ?
N22 C36 C38 102.7(3) . . ?
O12 C37 N24 126.6(4) . . ?
O12 C37 N22 125.5(4) . . ?
N24 C37 N22 108.0(4) . . ?
N24 C38 N23 115.8(3) . . ?
N24 C38 C36 103.9(3) . . ?
N23 C38 C36 102.1(3) . . ?
N1 C39 N23 114.7(3) . . ?
N2 C40 N24 114.0(3) . . ?
C42 C41 C46 119.0(5) . . ?
C42 C41 S2 121.5(4) . . ?
C46 C41 S2 119.5(4) . . ?
C41 C42 C43 121.2(5) . . ?
C42 C43 C44 120.6(5) . . ?
C45 C44 C43 117.7(5) . . ?
C45 C44 C47 120.7(4) . . ?
C43 C44 C47 121.6(5) . . ?
C46 C45 C44 121.8(5) . . ?
C45 C46 C41 119.7(5) . . ?
C48 C47 C52 117.6(5) . . ?
C48 C47 C44 121.8(5) . . ?
C52 C47 C44 120.5(4) . . ?
C47 C48 C49 122.0(5) . . ?
C48 C49 C50 118.9(5) . . ?
C51 C50 C49 119.7(5) . . ?
C51 C50 S1 119.8(4) . . ?
C49 C50 S1 120.4(4) . . ?
C52 C51 C50 120.4(5) . . ?
C51 C52 C47 121.4(4) . . ?
C58 C53 C54 118.9(5) . . ?
C58 C53 S4 121.7(5) . . ?
C54 C53 S4 119.1(5) . . ?
C55 C54 C53 120.1(6) . . ?
C54 C55 C56 121.9(5) . . ?
C55 C56 C57 117.4(5) . . ?
C55 C56 C59 121.1(4) . . ?
C57 C56 C59 121.5(5) . . ?
C56 C57 C58 121.5(5) . . ?
C53 C58 C57 120.0(5) . . ?
C64 C59 C60 117.3(5) . . ?
C64 C59 C56 121.5(4) . . ?
C60 C59 C56 121.1(5) . . ?
C61 C60 C59 122.0(5) . . ?
C60 C61 C62 119.6(5) . . ?
C63 C62 C61 118.9(5) . . ?
C63 C62 S3 119.3(4) . . ?
C61 C62 S3 121.4(4) . . ?
C62 C63 C64 120.7(5) . . ?
C63 C64 C59 121.3(5) . . ?
C1 N1 C39 122.0(4) . . ?
C1 N1 C2 112.2(4) . . ?
C39 N1 C2 124.2(4) . . ?
C3 N2 C2 112.6(4) . . ?
C3 N2 C40 123.7(4) . . ?
C2 N2 C40 123.6(4) . . ?
C1 N3 C5 123.3(3) . . ?
C1 N3 C4 112.9(3) . . ?
C5 N3 C4 123.8(3) . . ?
C3 N4 C4 112.5(4) . . ?
C3 N4 C6 121.9(4) . . ?
C4 N4 C6 123.6(4) . . ?
C7 N5 C5 121.2(4) . . ?
C7 N5 C8 113.3(3) . . ?
C5 N5 C8 125.5(3) . . ?
C10 N6 C6 122.4(4) . . ?
C10 N6 C8 111.8(3) . . ?
C6 N6 C8 124.5(4) . . ?
C7 N7 C13 121.0(3) . . ?
C7 N7 C9 112.6(3) . . ?
C13 N7 C9 124.4(3) . . ?
C10 N8 C14 123.6(3) . . ?
C10 N8 C9 112.2(3) . . ?
C14 N8 C9 124.1(3) . . ?
C15 N9 C13 122.1(3) . . ?
C15 N9 C16 112.0(3) . . ?
C13 N9 C16 123.5(3) . . ?
C18 N10 C16 112.2(3) . . ?
C18 N10 C14 123.8(3) . . ?
C16 N10 C14 122.6(3) . . ?
C15 N11 C19 123.2(4) . . ?
C15 N11 C17 111.9(3) . . ?
C19 N11 C17 124.2(3) . . ?
C18 N12 C20 123.5(3) . . ?
C18 N12 C17 111.8(3) . . ?
C20 N12 C17 123.9(3) . . ?
C21 N13 C22 113.0(3) . . ?
C21 N13 C19 122.9(3) . . ?
C22 N13 C19 124.0(3) . . ?
C24 N14 C20 122.2(3) . . ?
C24 N14 C22 112.4(3) . . ?
C20 N14 C22 123.5(3) . . ?
C21 N15 C23 112.8(3) . . ?
C21 N15 C25 122.8(4) . . ?
C23 N15 C25 122.5(3) . . ?
C24 N16 C26 124.8(3) . . ?
C24 N16 C23 112.6(3) . . ?
C26 N16 C23 122.3(3) . . ?
C27 N17 C28 113.6(3) . . ?
C27 N17 C25 120.7(3) . . ?
C28 N17 C25 124.4(3) . . ?
C30 N18 C26 120.6(3) . . ?
C30 N18 C28 113.1(3) . . ?
C26 N18 C28 126.1(3) . . ?
C27 N19 C33 121.2(3) . . ?
C27 N19 C29 113.0(3) . . ?
C33 N19 C29 125.8(3) . . ?
C30 N20 C34 118.4(3) . . ?
C30 N20 C29 112.7(3) . . ?
C34 N20 C29 125.5(3) . . ?
C35 N21 C36 111.2(3) . . ?
C35 N21 C33 122.9(3) . . ?
C36 N21 C33 124.3(3) . . ?
C37 N22 C34 122.1(4) . . ?
C37 N22 C36 112.1(4) . . ?
C34 N22 C36 123.2(4) . . ?
C35 N23 C39 123.3(4) . . ?
C35 N23 C38 112.6(3) . . ?
C39 N23 C38 122.6(3) . . ?
C37 N24 C38 112.8(3) . . ?
C37 N24 C40 123.1(4) . . ?
C38 N24 C40 123.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O5W 2.403(4) . ?
Ca1 O2 2.419(3) . ?
Ca1 O3W 2.425(4) . ?
Ca1 O1 2.434(3) . ?
Ca1 O2W 2.439(4) . ?
Ca1 O10 2.465(3) 1_655 ?
Ca1 O4W 2.486(4) . ?
Ca1 O1W 2.652(7) . ?
Ca2 O7 2.399(3) . ?
Ca2 O9W 2.406(3) . ?
Ca2 O6W 2.407(4) . ?
Ca2 O8W 2.415(3) . ?
Ca2 O8 2.435(3) . ?
Ca2 O7W 2.445(4) . ?
Ca2 O5 2.494(3) 1_455 ?
Ca2 O10W 2.729(7) . ?
O1 C1 1.221(5) . ?
O2 C7 1.224(5) . ?
O3 C15 1.237(5) . ?
O4 C21 1.227(5) . ?
O5 C27 1.224(5) . ?
O6 C35 1.228(5) . ?
O7 C30 1.221(5) . ?
O8 C24 1.239(5) . ?
O9 C18 1.228(5) . ?
O10 C10 1.242(5) . ?
O11 C3 1.231(5) . ?
O12 C37 1.227(5) . ?
O13 S1 1.454(4) . ?
O14 S1 1.415(4) . ?
O15 S1 1.438(5) . ?
O16 S2 1.436(4) . ?
O17 S2 1.445(4) . ?
O18 S2 1.442(4) . ?
O19 S3 1.450(4) . ?
O20 S3 1.443(4) . ?
O21 S3 1.416(5) . ?
O22 S4 1.470(5) . ?
O23 S4 1.396(6) . ?
O24 S4 1.438(5) . ?
S1 C50 1.780(5) . ?
S2 C41 1.764(5) . ?
S3 C62 1.774(5) . ?
S4 C53 1.774(6) . ?
C1 N1 1.356(5) . ?
C1 N3 1.360(5) . ?
C2 N2 1.440(5) . ?
C2 N1 1.454(5) . ?
C2 C4 1.549(6) . ?
C3 N2 1.359(6) . ?
C3 N4 1.363(6) . ?
C4 N4 1.439(5) . ?
C4 N3 1.450(5) . ?
C5 N3 1.440(5) . ?
C5 N5 1.458(5) . ?
C6 N6 1.448(5) . ?
C6 N4 1.457(5) . ?
C7 N5 1.349(5) . ?
C7 N7 1.360(5) . ?
C8 N5 1.462(5) . ?
C8 N6 1.477(5) . ?
C8 C11 1.519(6) . ?
C8 C9 1.567(6) . ?
C9 N7 1.467(5) . ?
C9 N8 1.471(5) . ?
C9 C12 1.532(6) . ?
C10 N8 1.344(5) . ?
C10 N6 1.357(5) . ?
C13 N9 1.444(5) . ?
C13 N7 1.446(5) . ?
C14 N8 1.442(5) . ?
C14 N10 1.449(5) . ?
C15 N11 1.346(5) . ?
C15 N9 1.363(5) . ?
C16 N9 1.445(5) . ?
C16 N10 1.445(5) . ?
C16 C17 1.542(6) . ?
C17 N11 1.458(5) . ?
C17 N12 1.464(5) . ?
C18 N10 1.364(5) . ?
C18 N12 1.368(5) . ?
C19 N11 1.441(5) . ?
C19 N13 1.449(5) . ?
C20 N12 1.432(5) . ?
C20 N14 1.445(5) . ?
C21 N15 1.360(5) . ?
C21 N13 1.364(5) . ?
C22 N13 1.437(5) . ?
C22 N14 1.466(5) . ?
C22 C23 1.557(6) . ?
C23 N15 1.435(5) . ?
C23 N16 1.456(5) . ?
C24 N16 1.355(5) . ?
C24 N14 1.358(5) . ?
C25 N15 1.447(5) . ?
C25 N17 1.467(5) . ?
C26 N16 1.435(5) . ?
C26 N18 1.448(5) . ?
C27 N17 1.350(5) . ?
C27 N19 1.371(5) . ?
C28 N18 1.463(5) . ?
C28 N17 1.465(5) . ?
C28 C31 1.526(6) . ?
C28 C29 1.581(6) . ?
C29 N20 1.458(5) . ?
C29 N19 1.463(5) . ?
C29 C32 1.531(6) . ?
C30 N20 1.362(5) . ?
C30 N18 1.365(5) . ?
C33 N21 1.439(5) . ?
C33 N19 1.453(5) . ?
C34 N22 1.434(5) . ?
C34 N20 1.447(5) . ?
C35 N23 1.347(5) . ?
C35 N21 1.372(5) . ?
C36 N21 1.435(5) . ?
C36 N22 1.459(5) . ?
C36 C38 1.536(6) . ?
C37 N24 1.361(6) . ?
C37 N22 1.370(6) . ?
C38 N24 1.437(5) . ?
C38 N23 1.458(5) . ?
C39 N1 1.431(5) . ?
C39 N23 1.445(5) . ?
C40 N2 1.440(5) . ?
C40 N24 1.449(5) . ?
C41 C42 1.372(7) . ?
C41 C46 1.410(7) . ?
C42 C43 1.396(7) . ?
C43 C44 1.407(7) . ?
C44 C45 1.394(7) . ?
C44 C47 1.483(7) . ?
C45 C46 1.391(7) . ?
C47 C48 1.378(7) . ?
C47 C52 1.399(7) . ?
C48 C49 1.390(7) . ?
C49 C50 1.394(7) . ?
C50 C51 1.382(6) . ?
C51 C52 1.367(6) . ?
C53 C58 1.372(8) . ?
C53 C54 1.384(8) . ?
C54 C55 1.366(7) . ?
C55 C56 1.372(7) . ?
C56 C57 1.379(7) . ?
C56 C59 1.509(7) . ?
C57 C58 1.381(7) . ?
C59 C64 1.377(7) . ?
C59 C60 1.394(7) . ?
C60 C61 1.359(7) . ?
C61 C62 1.399(7) . ?
C62 C63 1.370(7) . ?
C63 C64 1.373(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O1 C1 N1 -174.1(4) . . . . ?
Ca1 O1 C1 N3 7.7(10) . . . . ?
N2 C2 C4 N4 7.1(4) . . . . ?
N1 C2 C4 N4 -113.2(3) . . . . ?
N2 C2 C4 N3 126.9(3) . . . . ?
N1 C2 C4 N3 6.6(4) . . . . ?
Ca1 O2 C7 N5 -16.2(10) . . . . ?
Ca1 O2 C7 N7 166.7(5) . . . . ?
N5 C8 C9 N7 -5.5(4) . . . . ?
N6 C8 C9 N7 111.4(3) . . . . ?
C11 C8 C9 N7 -127.6(4) . . . . ?
N5 C8 C9 N8 -122.8(3) . . . . ?
N6 C8 C9 N8 -5.9(4) . . . . ?
C11 C8 C9 N8 115.0(4) . . . . ?
N5 C8 C9 C12 115.2(4) . . . . ?
N6 C8 C9 C12 -127.9(4) . . . . ?
C11 C8 C9 C12 -6.9(5) . . . . ?
Ca1 O10 C10 N8 87.3(6) 1_455 . . . ?
Ca1 O10 C10 N6 -90.6(6) 1_455 . . . ?
N9 C16 C17 N11 2.6(4) . . . . ?
N10 C16 C17 N11 122.6(3) . . . . ?
N9 C16 C17 N12 -117.6(3) . . . . ?
N10 C16 C17 N12 2.4(4) . . . . ?
N13 C22 C23 N15 -5.0(4) . . . . ?
N14 C22 C23 N15 112.7(3) . . . . ?
N13 C22 C23 N16 -123.6(3) . . . . ?
N14 C22 C23 N16 -5.9(4) . . . . ?
Ca2 O8 C24 N16 -4.8(9) . . . . ?
Ca2 O8 C24 N14 174.8(4) . . . . ?
Ca2 O5 C27 N17 88.3(6) 1_655 . . . ?
Ca2 O5 C27 N19 -91.6(6) 1_655 . . . ?
N18 C28 C29 N20 9.8(4) . . . . ?
N17 C28 C29 N20 -107.5(3) . . . . ?
C31 C28 C29 N20 130.4(4) . . . . ?
N18 C28 C29 N19 126.6(3) . . . . ?
N17 C28 C29 N19 9.2(4) . . . . ?
C31 C28 C29 N19 -112.9(4) . . . . ?
N18 C28 C29 C32 -112.3(4) . . . . ?
N17 C28 C29 C32 130.4(4) . . . . ?
C31 C28 C29 C32 8.3(5) . . . . ?
Ca2 O7 C30 N20 -173.8(5) . . . . ?
Ca2 O7 C30 N18 7.1(10) . . . . ?
N21 C36 C38 N24 -126.2(3) . . . . ?
N22 C36 C38 N24 -6.2(4) . . . . ?
N21 C36 C38 N23 -5.4(4) . . . . ?
N22 C36 C38 N23 114.6(3) . . . . ?
O16 S2 C41 C42 106.3(5) . . . . ?
O18 S2 C41 C42 -13.8(5) . . . . ?
O17 S2 C41 C42 -132.9(4) . . . . ?
O16 S2 C41 C46 -75.0(5) . . . . ?
O18 S2 C41 C46 164.9(4) . . . . ?
O17 S2 C41 C46 45.8(5) . . . . ?
C46 C41 C42 C43 -2.5(8) . . . . ?
S2 C41 C42 C43 176.2(4) . . . . ?
C41 C42 C43 C44 0.3(8) . . . . ?
C42 C43 C44 C45 1.9(8) . . . . ?
C42 C43 C44 C47 -177.9(5) . . . . ?
C43 C44 C45 C46 -2.1(7) . . . . ?
C47 C44 C45 C46 177.7(4) . . . . ?
C44 C45 C46 C41 0.0(7) . . . . ?
C42 C41 C46 C45 2.3(7) . . . . ?
S2 C41 C46 C45 -176.4(4) . . . . ?
C45 C44 C47 C48 -137.9(5) . . . . ?
C43 C44 C47 C48 41.9(7) . . . . ?
C45 C44 C47 C52 40.6(7) . . . . ?
C43 C44 C47 C52 -139.6(5) . . . . ?
C52 C47 C48 C49 -1.7(8) . . . . ?
C44 C47 C48 C49 176.8(5) . . . . ?
C47 C48 C49 C50 2.1(8) . . . . ?
C48 C49 C50 C51 -0.6(8) . . . . ?
C48 C49 C50 S1 -177.3(4) . . . . ?
O14 S1 C50 C51 133.6(4) . . . . ?
O15 S1 C50 C51 -106.7(4) . . . . ?
O13 S1 C50 C51 12.7(5) . . . . ?
O14 S1 C50 C49 -49.7(5) . . . . ?
O15 S1 C50 C49 70.0(5) . . . . ?
O13 S1 C50 C49 -170.6(5) . . . . ?
C49 C50 C51 C52 -1.3(7) . . . . ?
S1 C50 C51 C52 175.5(4) . . . . ?
C50 C51 C52 C47 1.7(7) . . . . ?
C48 C47 C52 C51 -0.2(7) . . . . ?
C44 C47 C52 C51 -178.7(4) . . . . ?
O23 S4 C53 C58 25.7(6) . . . . ?
O24 S4 C53 C58 146.8(5) . . . . ?
O22 S4 C53 C58 -95.3(6) . . . . ?
O23 S4 C53 C54 -160.4(5) . . . . ?
O24 S4 C53 C54 -39.3(5) . . . . ?
O22 S4 C53 C54 78.6(5) . . . . ?
C58 C53 C54 C55 2.2(8) . . . . ?
S4 C53 C54 C55 -171.9(4) . . . . ?
C53 C54 C55 C56 0.9(8) . . . . ?
C54 C55 C56 C57 -4.1(8) . . . . ?
C54 C55 C56 C59 175.3(5) . . . . ?
C55 C56 C57 C58 4.4(7) . . . . ?
C59 C56 C57 C58 -175.1(4) . . . . ?
C54 C53 C58 C57 -1.9(8) . . . . ?
S4 C53 C58 C57 172.0(4) . . . . ?
C56 C57 C58 C53 -1.5(8) . . . . ?
C55 C56 C59 C64 162.4(5) . . . . ?
C57 C56 C59 C64 -18.2(7) . . . . ?
C55 C56 C59 C60 -16.4(7) . . . . ?
C57 C56 C59 C60 163.0(4) . . . . ?
C64 C59 C60 C61 -4.4(7) . . . . ?
C56 C59 C60 C61 174.5(4) . . . . ?
C59 C60 C61 C62 1.6(7) . . . . ?
C60 C61 C62 C63 1.9(7) . . . . ?
C60 C61 C62 S3 -171.6(4) . . . . ?
O21 S3 C62 C63 49.2(5) . . . . ?
O20 S3 C62 C63 -69.9(4) . . . . ?
O19 S3 C62 C63 170.2(4) . . . . ?
O21 S3 C62 C61 -137.3(4) . . . . ?
O20 S3 C62 C61 103.7(4) . . . . ?
O19 S3 C62 C61 -16.2(5) . . . . ?
C61 C62 C63 C64 -2.6(7) . . . . ?
S3 C62 C63 C64 171.2(4) . . . . ?
C62 C63 C64 C59 -0.3(7) . . . . ?
C60 C59 C64 C63 3.7(7) . . . . ?
C56 C59 C64 C63 -175.2(4) . . . . ?
O1 C1 N1 C39 -10.8(6) . . . . ?
N3 C1 N1 C39 167.6(3) . . . . ?
O1 C1 N1 C2 -177.3(4) . . . . ?
N3 C1 N1 C2 1.1(5) . . . . ?
N23 C39 N1 C1 106.8(4) . . . . ?
N23 C39 N1 C2 -88.4(5) . . . . ?
N2 C2 N1 C1 -116.6(4) . . . . ?
C4 C2 N1 C1 -5.0(4) . . . . ?
N2 C2 N1 C39 77.2(5) . . . . ?
C4 C2 N1 C39 -171.1(4) . . . . ?
O11 C3 N2 C2 176.5(4) . . . . ?
N4 C3 N2 C2 -0.7(5) . . . . ?
O11 C3 N2 C40 -0.9(7) . . . . ?
N4 C3 N2 C40 -178.1(4) . . . . ?
N1 C2 N2 C3 107.6(4) . . . . ?
C4 C2 N2 C3 -4.3(4) . . . . ?
N1 C2 N2 C40 -75.0(5) . . . . ?
C4 C2 N2 C40 173.2(4) . . . . ?
N24 C40 N2 C3 -97.1(5) . . . . ?
N24 C40 N2 C2 85.7(5) . . . . ?
O1 C1 N3 C5 3.5(7) . . . . ?
N1 C1 N3 C5 -174.9(4) . . . . ?
O1 C1 N3 C4 -177.8(4) . . . . ?
N1 C1 N3 C4 3.7(5) . . . . ?
N5 C5 N3 C1 -95.4(5) . . . . ?
N5 C5 N3 C4 86.1(5) . . . . ?
N4 C4 N3 C1 104.4(4) . . . . ?
C2 C4 N3 C1 -6.5(4) . . . . ?
N4 C4 N3 C5 -76.9(5) . . . . ?
C2 C4 N3 C5 172.1(4) . . . . ?
O11 C3 N4 C4 -171.2(4) . . . . ?
N2 C3 N4 C4 5.9(5) . . . . ?
O11 C3 N4 C6 -7.0(7) . . . . ?
N2 C3 N4 C6 170.2(3) . . . . ?
N3 C4 N4 C3 -118.9(4) . . . . ?
C2 C4 N4 C3 -8.2(4) . . . . ?
N3 C4 N4 C6 77.2(5) . . . . ?
C2 C4 N4 C6 -172.2(3) . . . . ?
N6 C6 N4 C3 110.1(5) . . . . ?
N6 C6 N4 C4 -87.5(5) . . . . ?
O2 C7 N5 C5 1.2(6) . . . . ?
N7 C7 N5 C5 178.7(3) . . . . ?
O2 C7 N5 C8 -178.8(4) . . . . ?
N7 C7 N5 C8 -1.2(5) . . . . ?
N3 C5 N5 C7 92.7(5) . . . . ?
N3 C5 N5 C8 -87.4(5) . . . . ?
N6 C8 N5 C7 -104.7(4) . . . . ?
C11 C8 N5 C7 128.7(4) . . . . ?
C9 C8 N5 C7 4.4(4) . . . . ?
N6 C8 N5 C5 75.3(5) . . . . ?
C11 C8 N5 C5 -51.2(5) . . . . ?
C9 C8 N5 C5 -175.6(3) . . . . ?
O10 C10 N6 C6 3.1(6) . . . . ?
N8 C10 N6 C6 -175.0(3) . . . . ?
O10 C10 N6 C8 170.9(4) . . . . ?
N8 C10 N6 C8 -7.3(5) . . . . ?
N4 C6 N6 C10 -106.2(5) . . . . ?
N4 C6 N6 C8 87.6(5) . . . . ?
N5 C8 N6 C10 117.3(4) . . . . ?
C11 C8 N6 C10 -115.6(4) . . . . ?
C9 C8 N6 C10 8.2(4) . . . . ?
N5 C8 N6 C6 -75.2(5) . . . . ?
C11 C8 N6 C6 51.8(5) . . . . ?
C9 C8 N6 C6 175.6(4) . . . . ?
O2 C7 N7 C13 10.2(6) . . . . ?
N5 C7 N7 C13 -167.3(3) . . . . ?
O2 C7 N7 C9 174.7(4) . . . . ?
N5 C7 N7 C9 -2.9(4) . . . . ?
N9 C13 N7 C7 -109.9(4) . . . . ?
N9 C13 N7 C9 87.6(4) . . . . ?
N8 C9 N7 C7 115.5(4) . . . . ?
C12 C9 N7 C7 -118.3(4) . . . . ?
C8 C9 N7 C7 5.3(4) . . . . ?
N8 C9 N7 C13 -80.7(4) . . . . ?
C12 C9 N7 C13 45.5(5) . . . . ?
C8 C9 N7 C13 169.2(3) . . . . ?
O10 C10 N8 C14 0.7(6) . . . . ?
N6 C10 N8 C14 178.9(3) . . . . ?
O10 C10 N8 C9 -175.3(4) . . . . ?
N6 C10 N8 C9 2.8(5) . . . . ?
N10 C14 N8 C10 100.6(4) . . . . ?
N10 C14 N8 C9 -83.8(5) . . . . ?
N7 C9 N8 C10 -107.6(4) . . . . ?
C12 C9 N8 C10 126.7(4) . . . . ?
C8 C9 N8 C10 2.3(4) . . . . ?
N7 C9 N8 C14 76.4(5) . . . . ?
C12 C9 N8 C14 -49.3(5) . . . . ?
C8 C9 N8 C14 -173.7(3) . . . . ?
O3 C15 N9 C13 -7.9(6) . . . . ?
N11 C15 N9 C13 169.9(3) . . . . ?
O3 C15 N9 C16 -171.1(4) . . . . ?
N11 C15 N9 C16 6.7(5) . . . . ?
N7 C13 N9 C15 115.3(4) . . . . ?
N7 C13 N9 C16 -83.4(5) . . . . ?
N10 C16 N9 C15 -118.1(4) . . . . ?
C17 C16 N9 C15 -5.6(4) . . . . ?
N10 C16 N9 C13 79.0(5) . . . . ?
C17 C16 N9 C13 -168.5(3) . . . . ?
O9 C18 N10 C16 175.6(4) . . . . ?
N12 C18 N10 C16 -2.3(5) . . . . ?
O9 C18 N10 C14 9.0(6) . . . . ?
N12 C18 N10 C14 -168.9(4) . . . . ?
N9 C16 N10 C18 111.7(4) . . . . ?
C17 C16 N10 C18 -0.2(4) . . . . ?
N9 C16 N10 C14 -81.5(5) . . . . ?
C17 C16 N10 C14 166.6(4) . . . . ?
N8 C14 N10 C18 -107.9(4) . . . . ?
N8 C14 N10 C16 86.8(5) . . . . ?
O3 C15 N11 C19 2.7(6) . . . . ?
N9 C15 N11 C19 -175.2(3) . . . . ?
O3 C15 N11 C17 173.1(4) . . . . ?
N9 C15 N11 C17 -4.8(5) . . . . ?
N13 C19 N11 C15 -104.0(4) . . . . ?
N13 C19 N11 C17 86.8(5) . . . . ?
N12 C17 N11 C15 112.7(4) . . . . ?
C16 C17 N11 C15 1.2(4) . . . . ?
N12 C17 N11 C19 -77.0(5) . . . . ?
C16 C17 N11 C19 171.5(3) . . . . ?
O9 C18 N12 C20 -3.5(6) . . . . ?
N10 C18 N12 C20 174.3(3) . . . . ?
O9 C18 N12 C17 -173.9(4) . . . . ?
N10 C18 N12 C17 4.0(5) . . . . ?
N14 C20 N12 C18 106.6(4) . . . . ?
N14 C20 N12 C17 -84.3(5) . . . . ?
N11 C17 N12 C18 -115.6(4) . . . . ?
C16 C17 N12 C18 -3.9(4) . . . . ?
N11 C17 N12 C20 74.1(5) . . . . ?
C16 C17 N12 C20 -174.2(3) . . . . ?
O4 C21 N13 C22 176.4(4) . . . . ?
N15 C21 N13 C22 -3.3(5) . . . . ?
O4 C21 N13 C19 -4.7(7) . . . . ?
N15 C21 N13 C19 175.5(3) . . . . ?
N14 C22 N13 C21 -104.5(4) . . . . ?
C23 C22 N13 C21 5.3(4) . . . . ?
N14 C22 N13 C19 76.6(5) . . . . ?
C23 C22 N13 C19 -173.6(3) . . . . ?
N11 C19 N13 C21 95.9(5) . . . . ?
N11 C19 N13 C22 -85.3(5) . . . . ?
O8 C24 N14 C20 13.5(6) . . . . ?
N16 C24 N14 C20 -166.9(3) . . . . ?
O8 C24 N14 C22 178.1(4) . . . . ?
N16 C24 N14 C22 -2.3(5) . . . . ?
N12 C20 N14 C24 -107.3(4) . . . . ?
N12 C20 N14 C22 89.8(4) . . . . ?
N13 C22 N14 C24 115.0(4) . . . . ?
C23 C22 N14 C24 5.2(4) . . . . ?
N13 C22 N14 C20 -80.6(5) . . . . ?
C23 C22 N14 C20 169.6(3) . . . . ?
O4 C21 N15 C23 179.9(4) . . . . ?
N13 C21 N15 C23 -0.4(5) . . . . ?
O4 C21 N15 C25 15.1(6) . . . . ?
N13 C21 N15 C25 -165.2(3) . . . . ?
N16 C23 N15 C21 114.4(4) . . . . ?
C22 C23 N15 C21 3.5(4) . . . . ?
N16 C23 N15 C25 -80.7(5) . . . . ?
C22 C23 N15 C25 168.3(3) . . . . ?
N17 C25 N15 C21 -106.5(4) . . . . ?
N17 C25 N15 C23 90.2(5) . . . . ?
O8 C24 N16 C26 -7.7(6) . . . . ?
N14 C24 N16 C26 172.6(3) . . . . ?
O8 C24 N16 C23 177.6(4) . . . . ?
N14 C24 N16 C23 -2.1(5) . . . . ?
N18 C26 N16 C24 98.0(5) . . . . ?
N18 C26 N16 C23 -87.7(4) . . . . ?
N15 C23 N16 C24 -105.9(4) . . . . ?
C22 C23 N16 C24 5.1(4) . . . . ?
N15 C23 N16 C26 79.2(5) . . . . ?
C22 C23 N16 C26 -169.7(3) . . . . ?
O5 C27 N17 C28 -173.1(4) . . . . ?
N19 C27 N17 C28 6.8(5) . . . . ?
O5 C27 N17 C25 -5.3(6) . . . . ?
N19 C27 N17 C25 174.6(3) . . . . ?
N18 C28 N17 C27 -118.9(4) . . . . ?
C31 C28 N17 C27 114.2(4) . . . . ?
C29 C28 N17 C27 -10.2(4) . . . . ?
N18 C28 N17 C25 73.9(5) . . . . ?
C31 C28 N17 C25 -53.1(5) . . . . ?
C29 C28 N17 C25 -177.5(3) . . . . ?
N15 C25 N17 C27 105.5(4) . . . . ?
N15 C25 N17 C28 -88.1(5) . . . . ?
O7 C30 N18 C26 -4.3(6) . . . . ?
N20 C30 N18 C26 176.4(3) . . . . ?
O7 C30 N18 C28 -178.6(4) . . . . ?
N20 C30 N18 C28 2.2(4) . . . . ?
N16 C26 N18 C30 -86.9(4) . . . . ?
N16 C26 N18 C28 86.5(5) . . . . ?
N17 C28 N18 C30 100.9(4) . . . . ?
C31 C28 N18 C30 -131.5(4) . . . . ?
C29 C28 N18 C30 -7.7(4) . . . . ?
N17 C28 N18 C26 -73.0(5) . . . . ?
C31 C28 N18 C26 54.6(5) . . . . ?
C29 C28 N18 C26 178.4(3) . . . . ?
O5 C27 N19 C33 -1.5(6) . . . . ?
N17 C27 N19 C33 178.5(3) . . . . ?
O5 C27 N19 C29 -179.8(4) . . . . ?
N17 C27 N19 C29 0.2(4) . . . . ?
N21 C33 N19 C27 -98.9(4) . . . . ?
N21 C33 N19 C29 79.1(5) . . . . ?
N20 C29 N19 C27 103.2(4) . . . . ?
C32 C29 N19 C27 -129.8(4) . . . . ?
C28 C29 N19 C27 -6.3(4) . . . . ?
N20 C29 N19 C33 -75.0(5) . . . . ?
C32 C29 N19 C33 52.0(5) . . . . ?
C28 C29 N19 C33 175.5(3) . . . . ?
O7 C30 N20 C34 -13.7(6) . . . . ?
N18 C30 N20 C34 165.5(3) . . . . ?
O7 C30 N20 C29 -174.0(4) . . . . ?
N18 C30 N20 C29 5.3(4) . . . . ?
N22 C34 N20 C30 114.5(4) . . . . ?
N22 C34 N20 C29 -88.0(5) . . . . ?
N19 C29 N20 C30 -118.8(4) . . . . ?
C32 C29 N20 C30 114.4(4) . . . . ?
C28 C29 N20 C30 -9.7(4) . . . . ?
N19 C29 N20 C34 82.6(5) . . . . ?
C32 C29 N20 C34 -44.2(5) . . . . ?
C28 C29 N20 C34 -168.3(4) . . . . ?
O6 C35 N21 C36 -176.7(4) . . . . ?
N23 C35 N21 C36 1.5(5) . . . . ?
O6 C35 N21 C33 -10.4(7) . . . . ?
N23 C35 N21 C33 167.8(4) . . . . ?
N22 C36 N21 C35 -109.1(4) . . . . ?
C38 C36 N21 C35 2.7(4) . . . . ?
N22 C36 N21 C33 84.9(5) . . . . ?
C38 C36 N21 C33 -163.4(4) . . . . ?
N19 C33 N21 C35 109.4(4) . . . . ?
N19 C33 N21 C36 -86.1(5) . . . . ?
O12 C37 N22 C34 11.7(7) . . . . ?
N24 C37 N22 C34 -167.8(3) . . . . ?
O12 C37 N22 C36 174.2(4) . . . . ?
N24 C37 N22 C36 -5.3(5) . . . . ?
N20 C34 N22 C37 -120.0(4) . . . . ?
N20 C34 N22 C36 79.5(5) . . . . ?
N21 C36 N22 C37 120.2(4) . . . . ?
C38 C36 N22 C37 7.2(4) . . . . ?
N21 C36 N22 C34 -77.5(5) . . . . ?
C38 C36 N22 C34 169.5(3) . . . . ?
O6 C35 N23 C39 6.2(7) . . . . ?
N21 C35 N23 C39 -172.0(4) . . . . ?
O6 C35 N23 C38 172.7(4) . . . . ?
N21 C35 N23 C38 -5.5(5) . . . . ?
N1 C39 N23 C35 -110.1(4) . . . . ?
N1 C39 N23 C38 84.7(5) . . . . ?
N24 C38 N23 C35 118.9(4) . . . . ?
C36 C38 N23 C35 6.8(4) . . . . ?
N24 C38 N23 C39 -74.4(5) . . . . ?
C36 C38 N23 C39 173.4(4) . . . . ?
O12 C37 N24 C38 -178.7(4) . . . . ?
N22 C37 N24 C38 0.8(5) . . . . ?
O12 C37 N24 C40 -4.1(7) . . . . ?
N22 C37 N24 C40 175.4(4) . . . . ?
N23 C38 N24 C37 -107.5(4) . . . . ?
C36 C38 N24 C37 3.6(4) . . . . ?
N23 C38 N24 C40 78.0(5) . . . . ?
C36 C38 N24 C40 -170.9(3) . . . . ?
N2 C40 N24 C37 97.8(5) . . . . ?
N2 C40 N24 C38 -88.2(5) . . . . ?
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 -0.015 0.000 0.000 410 126 ' '
2 0.142 0.744 0.760 85 18 ' '
3 0.504 1.000 0.500 263 88 ' '
4 0.317 0.537 0.028 8 7 ' '
5 0.683 0.463 0.972 7 6 ' '
6 0.858 0.256 0.240 84 18 ' '
