#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:39:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180480 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214919.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_7214919
loop_
_publ_author_name
'Chen, Kai'
'Liang, Li-Li'
'Liu, Hao-Jing'
'Tao, Zhu'
'Xue, Sai-Feng'
'Zhang, Yun-Qian'
'Zhu, Qian-Jiang'
_publ_section_title
;
 p-Hydroxybenzoic acid-assisted homochiral 1D-helical coordination
 polymers from calcium cations and cucurbit[5]uril
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8049
_journal_paper_doi               10.1039/c2ce25958c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C30 H30 Ca2 Cl4 N20 O11'
_chemical_formula_weight         1068.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.904(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.7209(15)
_cell_length_b                   19.4444(9)
_cell_length_c                   32.739(2)
_cell_measurement_reflns_used    5075
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      2.15
_cell_volume                     18737.0(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1702
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            205392
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.8976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12448
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.813
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         16481
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1753
_refine_ls_R_factor_gt           0.1015
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2591
_refine_ls_wR_factor_ref         0.2911
_reflns_number_gt                5932
_reflns_number_total             16481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25958c.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        18737.2(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7214919
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cl3 Cl 0.68107(10) 0.00004(12) 0.06872(10) 0.0738(11) Uani 0.997(7) 1 d P
Cl4 Cl 0.31898(9) 0.49985(12) 0.93118(10) 0.0718(8) Uani 1 1 d .
Cl5 Cl 0.15285(14) 0.10390(18) 0.82696(16) 0.1329(15) Uani 1 1 d .
Cl6 Cl 0.1521(2) 0.3965(2) 0.82678(19) 0.168(2) Uani 1 1 d .
Cl7 Cl 0.57653(17) 0.1038(2) 0.90189(16) 0.1427(16) Uani 1 1 d .
Cl8 Cl 0.57632(16) 0.39660(17) 0.90166(18) 0.1510(18) Uani 1 1 d .
O1W O 0.62501(19) 0.2508(5) 1.26260(17) 0.0804(18) Uani 1 1 d .
O2W O 0.51248(17) 0.2500(5) 0.87481(19) 0.0756(17) Uani 1 1 d .
Cl1 Cl 0.52303(6) 0.25017(13) 1.09446(6) 0.0494(4) Uani 1 1 d .
Cl2 Cl 0.34430(5) 0.25020(13) 0.77283(6) 0.0491(4) Uani 1 1 d .
Ca1 Ca 0.57292(4) 0.24999(10) 1.18575(4) 0.0390(3) Uani 1 1 d .
Ca2 Ca 0.46467(5) 0.25032(10) 0.98666(5) 0.0458(4) Uani 1 1 d .
Ca3 Ca 0.43571(4) 0.24991(10) 0.82283(4) 0.0389(3) Uani 1 1 d .
Ca4 Ca 0.23657(5) 0.25008(10) 0.71457(5) 0.0451(3) Uani 1 1 d .
C1 C 0.5788(3) 0.0926(3) 1.1432(3) 0.038(2) Uani 1 1 d U
C2 C 0.5338(3) 0.0257(4) 1.0826(3) 0.036(2) Uani 1 1 d .
H2 H 0.5329 -0.0257 1.0836 0.043 Uiso 1 1 calc R
C3 C 0.5752(3) 0.0506(3) 1.0769(3) 0.0368(19) Uani 1 1 d .
H3 H 0.5924 0.0107 1.0729 0.044 Uiso 1 1 calc R
C4 C 0.5098(3) 0.0903(4) 1.0174(3) 0.0374(19) Uani 1 1 d U
C5 C 0.6447(2) 0.1235(3) 1.1283(2) 0.0268(16) Uani 1 1 d .
H5A H 0.6626 0.0966 1.1161 0.032 Uiso 1 1 calc R
H5B H 0.6625 0.1262 1.1616 0.032 Uiso 1 1 calc R
C6 C 0.5818(3) 0.1233(3) 1.0137(3) 0.042(2) Uani 1 1 d .
H6A H 0.6088 0.0947 1.0196 0.050 Uiso 1 1 calc R
H6B H 0.5622 0.1226 0.9805 0.050 Uiso 1 1 calc R
C7 C 0.63829(18) 0.2484(5) 1.1338(2) 0.0354(14) Uani 1 1 d U
C8 C 0.6385(3) 0.2105(4) 1.0662(3) 0.039(2) Uani 1 1 d .
H8 H 0.6657 0.1918 1.0636 0.046 Uiso 1 1 calc R
C9 C 0.6377(2) 0.2909(4) 1.0663(3) 0.0328(18) Uani 1 1 d U
H9 H 0.6648 0.3106 1.0638 0.039 Uiso 1 1 calc R
C10 C 0.5734(2) 0.2508(4) 1.0054(2) 0.0322(12) Uani 1 1 d .
C11 C 0.6449(3) 0.3754(4) 1.1293(3) 0.044(2) Uani 1 1 d U
H11A H 0.6631 0.4027 1.1177 0.053 Uiso 1 1 calc R
H11B H 0.6623 0.3725 1.1628 0.053 Uiso 1 1 calc R
C12 C 0.5814(2) 0.3762(4) 1.0129(3) 0.0366(19) Uani 1 1 d U
H12A H 0.5620 0.3759 0.9797 0.044 Uiso 1 1 calc R
H12B H 0.6082 0.4052 1.0187 0.044 Uiso 1 1 calc R
C13 C 0.5811(2) 0.4030(4) 1.1475(3) 0.0362(19) Uani 1 1 d .
C14 C 0.5759(2) 0.4481(4) 1.0767(3) 0.0379(19) Uani 1 1 d U
H14 H 0.5935 0.4878 1.0731 0.045 Uiso 1 1 calc R
C15 C 0.5342(2) 0.4734(4) 1.0841(3) 0.0350(19) Uani 1 1 d U
H15 H 0.5334 0.5248 1.0854 0.042 Uiso 1 1 calc R
C16 C 0.5089(2) 0.4096(4) 1.0143(3) 0.038(2) Uani 1 1 d .
C17 C 0.5130(2) 0.4542(4) 1.1486(2) 0.0306(17) Uani 1 1 d U
H17A H 0.5314 0.4533 1.1819 0.037 Uiso 1 1 calc R
H17B H 0.4994 0.5007 1.1404 0.037 Uiso 1 1 calc R
C18 C 0.4488(3) 0.4562(4) 1.0342(3) 0.040(2) Uani 1 1 d .
H18A H 0.4305 0.4557 1.0008 0.048 Uiso 1 1 calc R
H18B H 0.4451 0.5021 1.0452 0.048 Uiso 1 1 calc R
C19 C 0.4802(3) 0.3466(5) 1.1589(3) 0.046(2) Uani 1 1 d .
C20 C 0.4326(3) 0.4111(4) 1.0993(3) 0.041(2) Uani 1 1 d U
H20 H 0.4171 0.4542 1.1017 0.049 Uiso 1 1 calc R
C21 C 0.4061(3) 0.3460(4) 1.1028(3) 0.040(2) Uani 1 1 d .
H21 H 0.3782 0.3582 1.1066 0.048 Uiso 1 1 calc R
C22 C 0.4066(2) 0.3474(4) 1.0295(3) 0.0285(16) Uani 1 1 d U
C23 C 0.4324(2) 0.2495(4) 1.1624(2) 0.0425(15) Uani 1 1 d .
H23A H 0.4531 0.2491 1.1953 0.051 Uiso 1 1 calc R
H23B H 0.4008 0.2493 1.1591 0.051 Uiso 1 1 calc R
C24 C 0.3670(2) 0.2510(4) 1.0449(2) 0.0390(14) Uani 1 1 d .
H24A H 0.3442 0.2522 1.0572 0.047 Uiso 1 1 calc R
H24B H 0.3504 0.2507 1.0113 0.047 Uiso 1 1 calc R
C25 C 0.4806(3) 0.1560(4) 1.1600(3) 0.0365(19) Uani 1 1 d U
C26 C 0.4071(3) 0.1529(4) 1.1033(3) 0.040(2) Uani 1 1 d .
H26 H 0.3799 0.1406 1.1082 0.048 Uiso 1 1 calc R
C27 C 0.4318(3) 0.0878(3) 1.0989(3) 0.0337(19) Uani 1 1 d .
H27 H 0.4167 0.0446 1.1018 0.040 Uiso 1 1 calc R
C28 C 0.4085(3) 0.1512(4) 1.0346(3) 0.0361(19) Uani 1 1 d U
C29 C 0.5126(3) 0.0470(4) 1.1495(3) 0.043(2) Uani 1 1 d U
H29A H 0.5319 0.0515 1.1825 0.052 Uiso 1 1 calc R
H29B H 0.4995 0.0001 1.1437 0.052 Uiso 1 1 calc R
C30 C 0.4483(3) 0.0444(4) 1.0336(3) 0.040(2) Uani 1 1 d .
H30A H 0.4299 0.0476 1.0003 0.047 Uiso 1 1 calc R
H30B H 0.4436 -0.0022 1.0431 0.047 Uiso 1 1 calc R
C31 C 0.3843(2) 0.2509(4) 0.88862(19) 0.0320(13) Uani 1 1 d .
C32 C 0.3174(2) 0.2915(4) 0.8884(3) 0.0327(18) Uani 1 1 d U
H32 H 0.3152 0.3112 0.9156 0.039 Uiso 1 1 calc R
C33 C 0.3157(2) 0.2103(4) 0.8879(3) 0.0344(18) Uani 1 1 d U
H33 H 0.3130 0.1915 0.9151 0.041 Uiso 1 1 calc R
C34 C 0.25569(19) 0.2509(4) 0.8239(2) 0.0328(13) Uani 1 1 d U
C35 C 0.3778(2) 0.1249(4) 0.8937(3) 0.0359(18) Uani 1 1 d U
H35A H 0.3655 0.0978 0.9115 0.043 Uiso 1 1 calc R
H35B H 0.4112 0.1275 0.9119 0.043 Uiso 1 1 calc R
C36 C 0.2625(3) 0.1221(4) 0.8312(3) 0.049(2) Uani 1 1 d .
H36A H 0.2684 0.0928 0.8579 0.059 Uiso 1 1 calc R
H36B H 0.2293 0.1221 0.8117 0.059 Uiso 1 1 calc R
C37 C 0.3960(2) 0.0956(3) 0.8313(2) 0.0261(16) Uani 1 1 d U
C38 C 0.3260(2) 0.0507(4) 0.8260(2) 0.0312(17) Uani 1 1 d U
H38 H 0.3223 0.0107 0.8433 0.037 Uiso 1 1 calc R
C39 C 0.3337(3) 0.0275(4) 0.7844(3) 0.048(2) Uani 1 1 d .
H39 H 0.3349 -0.0238 0.7832 0.058 Uiso 1 1 calc R
C40 C 0.2650(3) 0.0929(4) 0.7584(3) 0.038(2) Uani 1 1 d .
C41 C 0.3992(2) 0.0470(4) 0.7630(3) 0.0370(19) Uani 1 1 d U
H41A H 0.3924 0.0002 0.7499 0.044 Uiso 1 1 calc R
H41B H 0.4325 0.0501 0.7817 0.044 Uiso 1 1 calc R
C42 C 0.2838(2) 0.0438(4) 0.6984(2) 0.0293(16) Uani 1 1 d U
H42A H 0.2946 -0.0021 0.6944 0.035 Uiso 1 1 calc R
H42B H 0.2504 0.0449 0.6803 0.035 Uiso 1 1 calc R
C43 C 0.4099(2) 0.1544(4) 0.7308(3) 0.0335(18) Uani 1 1 d U
C44 C 0.3487(2) 0.0882(3) 0.6820(2) 0.0277(16) Uani 1 1 d .
H44 H 0.3514 0.0449 0.6669 0.033 Uiso 1 1 calc R
C45 C 0.3535(3) 0.1547(4) 0.6563(3) 0.043(2) Uani 1 1 d U
H45 H 0.3580 0.1429 0.6288 0.051 Uiso 1 1 calc R
C46 C 0.2820(2) 0.1530(4) 0.6567(2) 0.0314(18) Uani 1 1 d .
C47 C 0.4115(2) 0.2489(5) 0.6816(2) 0.0416(14) Uani 1 1 d U
H47A H 0.4078 0.2477 0.6499 0.050 Uiso 1 1 calc R
H47B H 0.4445 0.2493 0.7019 0.050 Uiso 1 1 calc R
C48 C 0.2952(2) 0.2495(4) 0.6174(2) 0.0396(15) Uani 1 1 d .
H48A H 0.3076 0.2496 0.5947 0.047 Uiso 1 1 calc R
H48B H 0.2616 0.2484 0.6006 0.047 Uiso 1 1 calc R
C49 C 0.4093(3) 0.3438(5) 0.7296(4) 0.049(2) Uani 1 1 d .
C50 C 0.3513(2) 0.3479(4) 0.6556(2) 0.0296(17) Uani 1 1 d .
H50 H 0.3552 0.3605 0.6279 0.036 Uiso 1 1 calc R
C51 C 0.3496(3) 0.4122(4) 0.6821(3) 0.045(2) Uani 1 1 d .
H51 H 0.3524 0.4553 0.6668 0.054 Uiso 1 1 calc R
C52 C 0.2815(3) 0.3485(3) 0.6586(3) 0.036(2) Uani 1 1 d .
C53 C 0.3981(3) 0.4543(4) 0.7622(3) 0.0387(19) Uani 1 1 d U
H53A H 0.3908 0.5009 0.7487 0.046 Uiso 1 1 calc R
H53B H 0.4314 0.4522 0.7811 0.046 Uiso 1 1 calc R
C54 C 0.2836(3) 0.4556(4) 0.6980(3) 0.056(3) Uani 1 1 d .
H54A H 0.2502 0.4526 0.6800 0.067 Uiso 1 1 calc R
H54B H 0.2931 0.5020 0.6932 0.067 Uiso 1 1 calc R
C55 C 0.3929(3) 0.4071(4) 0.8279(3) 0.046(2) Uani 1 1 d U
C56 C 0.3328(2) 0.4754(3) 0.7837(2) 0.0259(16) Uani 1 1 d U
H56 H 0.3338 0.5268 0.7827 0.031 Uiso 1 1 calc R
C57 C 0.3273(3) 0.4496(4) 0.8250(3) 0.040(2) Uani 1 1 d .
H57 H 0.3234 0.4890 0.8427 0.048 Uiso 1 1 calc R
C58 C 0.2672(3) 0.4115(3) 0.7598(2) 0.0323(18) Uani 1 1 d U
C59 C 0.3785(3) 0.3753(3) 0.8951(3) 0.0356(19) Uani 1 1 d .
H59A H 0.4119 0.3720 0.9132 0.043 Uiso 1 1 calc R
H59B H 0.3663 0.4026 0.9128 0.043 Uiso 1 1 calc R
C60 C 0.2641(2) 0.3753(3) 0.8322(2) 0.0292(17) Uani 1 1 d .
H60A H 0.2705 0.4042 0.8593 0.035 Uiso 1 1 calc R
H60B H 0.2309 0.3757 0.8133 0.035 Uiso 1 1 calc R
N1 N 0.5407(2) 0.0553(3) 1.1259(2) 0.0327(15) Uani 1 1 d .
N2 N 0.60283(19) 0.0881(3) 1.1181(2) 0.0322(14) Uani 1 1 d U
N3 N 0.4960(2) 0.0520(3) 1.0438(2) 0.0382(16) Uani 1 1 d .
N4 N 0.5567(2) 0.0919(3) 1.0366(2) 0.0394(17) Uani 1 1 d U
N5 N 0.6380(2) 0.1920(3) 1.1097(2) 0.0328(15) Uani 1 1 d U
N6 N 0.6387(2) 0.3059(3) 1.1102(2) 0.0394(17) Uani 1 1 d .
N7 N 0.5966(2) 0.1936(3) 1.0273(2) 0.0413(18) Uani 1 1 d .
N8 N 0.59668(19) 0.3066(3) 1.0274(2) 0.0310(15) Uani 1 1 d U
N9 N 0.6017(2) 0.4115(3) 1.1184(2) 0.0394(17) Uani 1 1 d .
N10 N 0.5426(2) 0.4437(3) 1.1273(2) 0.0379(16) Uani 1 1 d .
N11 N 0.5555(2) 0.4078(3) 1.0353(2) 0.0370(16) Uani 1 1 d .
N12 N 0.4961(2) 0.4475(3) 1.0440(2) 0.0374(16) Uani 1 1 d .
N13 N 0.4771(2) 0.4054(3) 1.1369(2) 0.0387(16) Uani 1 1 d .
N14 N 0.4399(2) 0.3124(3) 1.1423(2) 0.0407(17) Uani 1 1 d .
N15 N 0.4305(2) 0.4045(3) 1.0540(2) 0.0411(17) Uani 1 1 d .
N16 N 0.3952(2) 0.3134(3) 1.0594(2) 0.0394(17) Uani 1 1 d .
N17 N 0.4399(2) 0.1879(3) 1.1415(2) 0.0356(16) Uani 1 1 d .
N18 N 0.4763(2) 0.0965(3) 1.1358(2) 0.0371(16) Uani 1 1 d U
N19 N 0.3937(2) 0.1875(3) 1.0600(2) 0.0381(17) Uani 1 1 d .
N20 N 0.4315(2) 0.0941(3) 1.0551(2) 0.0371(16) Uani 1 1 d .
N21 N 0.3592(2) 0.3073(3) 0.8879(2) 0.0343(16) Uani 1 1 d .
N22 N 0.3597(2) 0.1931(3) 0.8883(2) 0.0380(16) Uani 1 1 d .
N23 N 0.2780(2) 0.3057(3) 0.8472(2) 0.0376(16) Uani 1 1 d U
N24 N 0.2774(2) 0.1928(3) 0.8466(2) 0.0352(16) Uani 1 1 d .
N25 N 0.36833(19) 0.0877(3) 0.8519(2) 0.0319(15) Uani 1 1 d .
N26 N 0.3768(2) 0.0565(3) 0.7921(2) 0.0374(16) Uani 1 1 d .
N27 N 0.2852(2) 0.0927(3) 0.8060(2) 0.0414(17) Uani 1 1 d .
N28 N 0.2943(2) 0.0529(3) 0.7468(2) 0.0435(18) Uani 1 1 d .
N29 N 0.3862(2) 0.0963(3) 0.7264(2) 0.0381(16) Uani 1 1 d U
N30 N 0.3920(2) 0.1881(3) 0.6902(2) 0.0351(16) Uani 1 1 d .
N31 N 0.3039(2) 0.0954(3) 0.6806(2) 0.0404(16) Uani 1 1 d U
N32 N 0.3104(2) 0.1874(3) 0.6449(2) 0.0386(16) Uani 1 1 d .
N33 N 0.3910(2) 0.3133(3) 0.6886(2) 0.0423(18) Uani 1 1 d .
N34 N 0.3861(2) 0.4052(3) 0.7264(2) 0.0371(16) Uani 1 1 d .
N35 N 0.3086(2) 0.3125(3) 0.6436(2) 0.0366(16) Uani 1 1 d .
N36 N 0.3044(2) 0.4057(3) 0.6807(2) 0.0352(16) Uani 1 1 d .
N37 N 0.3756(2) 0.4446(3) 0.7909(2) 0.0411(17) Uani 1 1 d U
N38 N 0.3686(2) 0.4108(3) 0.8526(2) 0.0374(16) Uani 1 1 d .
N39 N 0.29430(18) 0.4481(3) 0.7462(2) 0.0349(16) Uani 1 1 d U
N40 N 0.2864(2) 0.4076(3) 0.8058(2) 0.0335(15) Uani 1 1 d .
O1 O 0.59377(16) 0.1260(3) 1.18036(17) 0.0359(13) Uani 1 1 d .
O2 O 0.64002(13) 0.2495(3) 1.17187(14) 0.0369(9) Uani 1 1 d .
O3 O 0.59431(19) 0.3726(3) 1.18139(18) 0.0448(14) Uani 1 1 d .
O4 O 0.51510(18) 0.3260(3) 1.19212(19) 0.0410(14) Uani 1 1 d .
O5 O 0.51509(19) 0.1754(3) 1.19278(19) 0.0460(15) Uani 1 1 d .
O6 O 0.48511(18) 0.1144(3) 0.9806(2) 0.0463(15) Uani 1 1 d .
O7 O 0.53804(14) 0.2507(3) 0.96978(15) 0.0403(10) Uani 1 1 d .
O8 O 0.48320(17) 0.3844(3) 0.97933(18) 0.0379(13) Uani 1 1 d .
O9 O 0.40029(18) 0.3317(3) 0.99199(18) 0.0422(14) Uani 1 1 d .
O10 O 0.39954(18) 0.1679(2) 0.99369(19) 0.0423(14) Uani 1 1 d .
O11 O 0.42188(13) 0.2508(3) 0.89017(13) 0.0365(9) Uani 1 1 d .
O12 O 0.43100(15) 0.1265(2) 0.84391(17) 0.0356(13) Uani 1 1 d .
O13 O 0.44268(16) 0.1751(3) 0.76534(18) 0.0389(13) Uani 1 1 d .
O14 O 0.4419(2) 0.3253(3) 0.7643(2) 0.0461(15) Uani 1 1 d .
O15 O 0.43027(19) 0.3743(3) 0.84402(18) 0.0466(15) Uani 1 1 d .
O16 O 0.21985(14) 0.2496(3) 0.78788(15) 0.0417(10) Uani 1 1 d .
O17 O 0.22926(16) 0.1153(2) 0.73414(18) 0.0371(13) Uani 1 1 d .
O18 O 0.24315(16) 0.1671(2) 0.65019(18) 0.0368(13) Uani 1 1 d .
O19 O 0.24292(19) 0.3312(3) 0.6500(2) 0.0465(15) Uani 1 1 d .
O20 O 0.23073(19) 0.3851(3) 0.73419(19) 0.0456(14) 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'
Cl Cl 0.1484 0.1585 '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
Ca1 Cl1 Ca2 179.69(8) . .
Ca3 Cl2 Ca4 179.57(9) . .
O1W Ca1 O2 84.72(17) . .
O1W Ca1 O5 97.5(2) . .
O2 Ca1 O5 143.7(2) . .
O1W Ca1 O4 97.4(2) . .
O2 Ca1 O4 143.5(2) . .
O5 Ca1 O4 72.47(15) . .
O1W Ca1 O3 88.0(3) . .
O2 Ca1 O3 72.3(2) . .
O5 Ca1 O3 143.8(2) . .
O4 Ca1 O3 71.35(18) . .
O1W Ca1 O1 89.4(2) . .
O2 Ca1 O1 71.93(18) . .
O5 Ca1 O1 71.85(18) . .
O4 Ca1 O1 144.25(17) . .
O3 Ca1 O1 144.21(15) . .
O1W Ca1 Cl1 171.94(15) . .
O2 Ca1 Cl1 87.24(11) . .
O5 Ca1 Cl1 89.24(14) . .
O4 Ca1 Cl1 88.74(14) . .
O3 Ca1 Cl1 89.12(14) . .
O1 Ca1 Cl1 88.57(14) . .
O7 Ca2 O9 143.46(19) . .
O7 Ca2 O8 74.04(17) . .
O9 Ca2 O8 69.69(16) . .
O7 Ca2 O10 144.21(17) . .
O9 Ca2 O10 71.47(13) . .
O8 Ca2 O10 141.08(16) . .
O7 Ca2 O6 73.81(17) . .
O9 Ca2 O6 141.97(17) . .
O8 Ca2 O6 147.75(14) . .
O10 Ca2 O6 70.64(15) . .
O7 Ca2 O11 79.75(13) . .
O9 Ca2 O11 92.90(15) . .
O8 Ca2 O11 85.37(17) . .
O10 Ca2 O11 94.08(16) . .
O6 Ca2 O11 86.58(18) . .
O7 Ca2 C31 102.37(15) . .
O9 Ca2 C31 74.65(17) . .
O8 Ca2 C31 91.49(19) . .
O10 Ca2 C31 75.78(17) . .
O6 Ca2 C31 92.9(2) . .
O11 Ca2 C31 22.62(12) . .
O7 Ca2 Cl1 94.04(11) . .
O9 Ca2 Cl1 92.06(13) . .
O8 Ca2 Cl1 92.85(13) . .
O10 Ca2 Cl1 91.04(13) . .
O6 Ca2 Cl1 91.81(14) . .
O11 Ca2 Cl1 173.79(10) . .
C31 Ca2 Cl1 163.59(12) . .
O2W Ca3 O11 84.64(17) . .
O2W Ca3 O13 97.3(2) . .
O11 Ca3 O13 144.1(2) . .
O2W Ca3 O14 97.8(2) . .
O11 Ca3 O14 143.3(2) . .
O13 Ca3 O14 72.18(14) . .
O2W Ca3 O12 88.7(2) . .
O11 Ca3 O12 72.60(19) . .
O13 Ca3 O12 71.64(17) . .
O14 Ca3 O12 143.76(18) . .
O2W Ca3 O15 88.9(3) . .
O11 Ca3 O15 71.58(19) . .
O13 Ca3 O15 144.03(18) . .
O14 Ca3 O15 71.89(18) . .
O12 Ca3 O15 144.16(15) . .
O2W Ca3 Cl2 172.03(15) . .
O11 Ca3 Cl2 87.39(11) . .
O13 Ca3 Cl2 89.19(13) . .
O14 Ca3 Cl2 88.48(15) . .
O12 Ca3 Cl2 89.08(13) . .
O15 Ca3 Cl2 88.43(14) . .
O16 Ca4 O19 144.32(18) . .
O16 Ca4 O20 74.38(17) . .
O19 Ca4 O20 70.21(16) . .
O16 Ca4 O17 73.37(17) . .
O19 Ca4 O17 141.58(16) . .
O20 Ca4 O17 147.66(14) . .
O16 Ca4 O18 143.28(18) . .
O19 Ca4 O18 71.64(12) . .
O20 Ca4 O18 141.79(17) . .
O17 Ca4 O18 70.09(16) . .
O16 Ca4 O2 79.79(13) . 8_455
O19 Ca4 O2 93.54(16) . 8_455
O20 Ca4 O2 86.30(17) . 8_455
O17 Ca4 O2 85.76(16) . 8_455
O18 Ca4 O2 93.88(14) . 8_455
O16 Ca4 C7 102.63(15) . 8_455
O19 Ca4 C7 74.8(2) . 8_455
O20 Ca4 C7 92.2(2) . 8_455
O17 Ca4 C7 92.5(2) . 8_455
O18 Ca4 C7 75.73(16) . 8_455
O2 Ca4 C7 22.84(13) 8_455 8_455
O16 Ca4 Cl2 93.96(11) . .
O19 Ca4 Cl2 91.41(13) . .
O20 Ca4 Cl2 91.80(13) . .
O17 Ca4 Cl2 92.73(12) . .
O18 Ca4 Cl2 91.30(12) . .
O2 Ca4 Cl2 173.75(10) 8_455 .
C7 Ca4 Cl2 163.40(13) 8_455 .
O1 C1 N1 125.4(8) . .
O1 C1 N2 121.9(7) . .
N1 C1 N2 112.7(7) . .
N3 C2 N1 115.6(6) . .
N3 C2 C3 104.2(6) . .
N1 C2 C3 103.2(6) . .
N3 C2 H2 111.1 . .
N1 C2 H2 111.1 . .
C3 C2 H2 111.1 . .
N4 C3 N2 114.5(5) . .
N4 C3 C2 104.6(6) . .
N2 C3 C2 105.8(6) . .
N4 C3 H3 110.6 . .
N2 C3 H3 110.6 . .
C2 C3 H3 110.6 . .
O6 C4 N3 125.4(8) . .
O6 C4 N4 124.8(8) . .
N3 C4 N4 109.5(7) . .
N2 C5 N5 113.1(5) . .
N2 C5 H5A 109.0 . .
N5 C5 H5A 109.0 . .
N2 C5 H5B 109.0 . .
N5 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
N7 C6 N4 114.9(6) . .
N7 C6 H6A 108.5 . .
N4 C6 H6A 108.5 . .
N7 C6 H6B 108.5 . .
N4 C6 H6B 108.5 . .
H6A C6 H6B 107.5 . .
O2 C7 N5 126.5(8) . .
O2 C7 N6 123.9(9) . .
N5 C7 N6 109.6(5) . .
O2 C7 Ca4 64.4(3) . 8_556
N5 C7 Ca4 104.0(4) . 8_556
N6 C7 Ca4 102.1(4) . 8_556
N7 C8 N5 113.0(6) . .
N7 C8 C9 102.7(7) . .
N5 C8 C9 103.5(7) . .
N7 C8 H8 112.3 . .
N5 C8 H8 112.3 . .
C9 C8 H8 112.3 . .
N8 C9 N6 116.5(6) . .
N8 C9 C8 102.8(7) . .
N6 C9 C8 102.1(7) . .
N8 C9 H9 111.5 . .
N6 C9 H9 111.5 . .
C8 C9 H9 111.5 . .
O7 C10 N8 126.0(8) . .
O7 C10 N7 125.0(8) . .
N8 C10 N7 109.0(5) . .
N6 C11 N9 113.3(6) . .
N6 C11 H11A 108.9 . .
N9 C11 H11A 108.9 . .
N6 C11 H11B 108.9 . .
N9 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N8 C12 N11 114.7(6) . .
N8 C12 H12A 108.6 . .
N11 C12 H12A 108.6 . .
N8 C12 H12B 108.6 . .
N11 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
O3 C13 N10 128.9(7) . .
O3 C13 N9 128.4(7) . .
N10 C13 N9 102.6(7) . .
N9 C14 N11 117.2(6) . .
N9 C14 C15 101.4(6) . .
N11 C14 C15 103.8(6) . .
N9 C14 H14 111.2 . .
N11 C14 H14 111.2 . .
C15 C14 H14 111.2 . .
N10 C15 N12 118.1(6) . .
N10 C15 C14 102.8(6) . .
N12 C15 C14 102.2(6) . .
N10 C15 H15 111.0 . .
N12 C15 H15 111.0 . .
C14 C15 H15 111.0 . .
O8 C16 N11 129.6(8) . .
O8 C16 N12 125.1(7) . .
N11 C16 N12 105.3(7) . .
N13 C17 N10 115.3(6) . .
N13 C17 H17A 108.4 . .
N10 C17 H17A 108.4 . .
N13 C17 H17B 108.4 . .
N10 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
N12 C18 N15 115.4(6) . .
N12 C18 H18A 108.4 . .
N15 C18 H18A 108.4 . .
N12 C18 H18B 108.4 . .
N15 C18 H18B 108.4 . .
H18A C18 H18B 107.5 . .
O4 C19 N13 124.9(8) . .
O4 C19 N14 123.3(9) . .
N13 C19 N14 111.7(8) . .
N13 C20 N15 116.3(6) . .
N13 C20 C21 105.0(6) . .
N15 C20 C21 102.8(6) . .
N13 C20 H20 110.7 . .
N15 C20 H20 110.7 . .
C21 C20 H20 110.7 . .
N14 C21 N16 116.4(6) . .
N14 C21 C20 101.5(6) . .
N16 C21 C20 100.7(6) . .
N14 C21 H21 112.3 . .
N16 C21 H21 112.3 . .
C20 C21 H21 112.3 . .
O9 C22 N16 129.7(7) . .
O9 C22 N15 126.7(7) . .
N16 C22 N15 103.5(6) . .
N17 C23 N14 112.5(5) . .
N17 C23 H23A 109.1 . .
N14 C23 H23A 109.1 . .
N17 C23 H23B 109.1 . .
N14 C23 H23B 109.1 . .
H23A C23 H23B 107.8 . .
N19 C24 N16 112.8(5) . .
N19 C24 H24A 109.0 . .
N16 C24 H24A 109.0 . .
N19 C24 H24B 109.0 . .
N16 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
O5 C25 N17 126.8(7) . .
O5 C25 N18 125.9(8) . .
N17 C25 N18 107.2(6) . .
N17 C26 N19 115.4(6) . .
N17 C26 C27 104.5(7) . .
N19 C26 C27 103.6(6) . .
N17 C26 H26 110.9 . .
N19 C26 H26 110.9 . .
C27 C26 H26 110.9 . .
N20 C27 N18 113.2(6) . .
N20 C27 C26 104.4(6) . .
N18 C27 C26 101.7(6) . .
N20 C27 H27 112.3 . .
N18 C27 H27 112.3 . .
C26 C27 H27 112.3 . .
O10 C28 N19 122.7(7) . .
O10 C28 N20 123.6(7) . .
N19 C28 N20 113.6(7) . .
N1 C29 N18 112.9(6) . .
N1 C29 H29A 109.0 . .
N18 C29 H29A 109.0 . .
N1 C29 H29B 109.0 . .
N18 C29 H29B 109.0 . .
H29A C29 H29B 107.8 . .
N20 C30 N3 114.9(6) . .
N20 C30 H30A 108.5 . .
N3 C30 H30A 108.5 . .
N20 C30 H30B 108.5 . .
N3 C30 H30B 108.6 . .
H30A C30 H30B 107.5 . .
O11 C31 N21 126.6(7) . .
O11 C31 N22 125.3(8) . .
N21 C31 N22 108.1(5) . .
O11 C31 Ca2 64.8(3) . .
N21 C31 Ca2 104.5(4) . .
N22 C31 Ca2 103.3(4) . .
N21 C32 N23 115.3(7) . .
N21 C32 C33 104.3(6) . .
N23 C32 C33 99.8(6) . .
N21 C32 H32 112.2 . .
N23 C32 H32 112.2 . .
C33 C32 H32 112.2 . .
N24 C33 N22 113.9(6) . .
N24 C33 C32 105.2(7) . .
N22 C33 C32 101.4(6) . .
N24 C33 H33 111.9 . .
N22 C33 H33 111.9 . .
C32 C33 H33 111.9 . .
O16 C34 N23 127.8(8) . .
O16 C34 N24 123.1(8) . .
N23 C34 N24 109.0(5) . .
N22 C35 N25 115.8(6) . .
N22 C35 H35A 108.3 . .
N25 C35 H35A 108.3 . .
N22 C35 H35B 108.3 . .
N25 C35 H35B 108.3 . .
H35A C35 H35B 107.4 . .
N27 C36 N24 112.9(6) . .
N27 C36 H36A 109.0 . .
N24 C36 H36A 109.0 . .
N27 C36 H36B 109.0 . .
N24 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
O12 C37 N25 129.3(7) . .
O12 C37 N26 125.0(6) . .
N25 C37 N26 105.7(6) . .
N27 C38 N25 115.9(6) . .
N27 C38 C39 103.6(6) . .
N25 C38 C39 100.1(6) . .
N27 C38 H38 112.1 . .
N25 C38 H38 112.1 . .
C39 C38 H38 112.1 . .
N28 C39 N26 117.6(7) . .
N28 C39 C38 103.0(6) . .
N26 C39 C38 104.8(7) . .
N28 C39 H39 110.3 . .
N26 C39 H39 110.3 . .
C38 C39 H39 110.3 . .
O17 C40 N27 126.9(7) . .
O17 C40 N28 128.0(8) . .
N27 C40 N28 104.7(7) . .
N26 C41 N29 114.3(6) . .
N26 C41 H41A 108.7 . .
N29 C41 H41A 108.7 . .
N26 C41 H41B 108.7 . .
N29 C41 H41B 108.7 . .
H41A C41 H41B 107.6 . .
N31 C42 N28 114.4(6) . .
N31 C42 H42A 108.7 . .
N28 C42 H42A 108.7 . .
N31 C42 H42B 108.7 . .
N28 C42 H42B 108.7 . .
H42A C42 H42B 107.6 . .
O13 C43 N29 126.9(7) . .
O13 C43 N30 124.5(7) . .
N29 C43 N30 108.6(7) . .
N29 C44 N31 115.1(6) . .
N29 C44 C45 102.0(6) . .
N31 C44 C45 103.7(6) . .
N29 C44 H44 111.8 . .
N31 C44 H44 111.8 . .
C45 C44 H44 111.8 . .
N30 C45 N32 115.7(7) . .
N30 C45 C44 102.7(6) . .
N32 C45 C44 100.7(6) . .
N30 C45 H45 112.3 . .
N32 C45 H45 112.3 . .
C44 C45 H45 112.2 . .
O18 C46 N32 129.8(7) . .
O18 C46 N31 121.6(7) . .
N32 C46 N31 108.6(7) . .
N30 C47 N33 113.3(5) . .
N30 C47 H47A 108.9 . .
N33 C47 H47A 108.9 . .
N30 C47 H47B 108.9 . .
N33 C47 H47B 108.9 . .
H47A C47 H47B 107.7 . .
N35 C48 N32 113.6(5) . .
N35 C48 H48A 108.9 . .
N32 C48 H48A 108.9 . .
N35 C48 H48B 108.9 . .
N32 C48 H48B 108.9 . .
H48A C48 H48B 107.7 . .
O14 C49 N33 128.7(9) . .
O14 C49 N34 123.1(9) . .
N33 C49 N34 108.2(8) . .
N33 C50 N35 115.3(6) . .
N33 C50 C51 101.6(6) . .
N35 C50 C51 105.7(6) . .
N33 C50 H50 111.2 . .
N35 C50 H50 111.2 . .
C51 C50 H50 111.2 . .
N34 C51 N36 114.1(7) . .
N34 C51 C50 106.0(6) . .
N36 C51 C50 101.4(6) . .
N34 C51 H51 111.6 . .
N36 C51 H51 111.6 . .
C50 C51 H51 111.6 . .
O19 C52 N36 128.8(7) . .
O19 C52 N35 122.9(7) . .
N36 C52 N35 108.1(7) . .
N34 C53 N37 114.4(6) . .
N34 C53 H53A 108.6 . .
N37 C53 H53A 108.6 . .
N34 C53 H53B 108.7 . .
N37 C53 H53B 108.7 . .
H53A C53 H53B 107.6 . .
N36 C54 N39 115.1(7) . .
N36 C54 H54A 108.5 . .
N39 C54 H54A 108.5 . .
N36 C54 H54B 108.5 . .
N39 C54 H54B 108.5 . .
H54A C54 H54B 107.5 . .
O15 C55 N37 127.7(8) . .
O15 C55 N38 118.9(8) . .
N37 C55 N38 113.1(8) . .
N39 C56 N37 114.6(6) . .
N39 C56 C57 103.8(5) . .
N37 C56 C57 101.6(5) . .
N39 C56 H56 112.0 . .
N37 C56 H56 112.0 . .
C57 C56 H56 112.0 . .
N40 C57 N38 113.8(6) . .
N40 C57 C56 104.0(6) . .
N38 C57 C56 106.3(6) . .
N40 C57 H57 110.8 . .
N38 C57 H57 110.8 . .
C56 C57 H57 110.8 . .
O20 C58 N39 125.1(7) . .
O20 C58 N40 125.0(8) . .
N39 C58 N40 109.9(7) . .
N21 C59 N38 112.3(6) . .
N21 C59 H59A 109.1 . .
N38 C59 H59A 109.1 . .
N21 C59 H59B 109.1 . .
N38 C59 H59B 109.2 . .
H59A C59 H59B 107.9 . .
N23 C60 N40 115.6(6) . .
N23 C60 H60A 108.4 . .
N40 C60 H60A 108.4 . .
N23 C60 H60B 108.4 . .
N40 C60 H60B 108.4 . .
H60A C60 H60B 107.4 . .
C1 N1 C29 121.9(7) . .
C1 N1 C2 110.2(6) . .
C29 N1 C2 127.9(6) . .
C1 N2 C5 124.7(6) . .
C1 N2 C3 107.7(6) . .
C5 N2 C3 127.0(6) . .
C4 N3 C2 111.4(6) . .
C4 N3 C30 122.2(7) . .
C2 N3 C30 126.3(6) . .
C4 N4 C3 110.2(6) . .
C4 N4 C6 122.3(7) . .
C3 N4 C6 126.8(7) . .
C7 N5 C5 122.9(6) . .
C7 N5 C8 111.5(6) . .
C5 N5 C8 124.7(6) . .
C7 N6 C9 113.3(6) . .
C7 N6 C11 123.2(7) . .
C9 N6 C11 123.2(7) . .
C10 N7 C8 111.9(6) . .
C10 N7 C6 125.0(7) . .
C8 N7 C6 123.1(7) . .
C10 N8 C9 113.6(6) . .
C10 N8 C12 123.1(6) . .
C9 N8 C12 123.3(6) . .
C13 N9 C14 116.4(6) . .
C13 N9 C11 118.4(7) . .
C14 N9 C11 124.7(6) . .
C13 N10 C17 121.1(7) . .
C13 N10 C15 116.2(6) . .
C17 N10 C15 122.7(6) . .
C16 N11 C14 114.4(6) . .
C16 N11 C12 120.8(6) . .
C14 N11 C12 124.1(6) . .
C16 N12 C18 121.0(7) . .
C16 N12 C15 114.1(6) . .
C18 N12 C15 124.9(7) . .
C19 N13 C17 124.5(7) . .
C19 N13 C20 109.8(7) . .
C17 N13 C20 125.6(6) . .
C19 N14 C21 111.6(7) . .
C19 N14 C23 123.6(7) . .
C21 N14 C23 124.7(6) . .
C22 N15 C20 114.9(6) . .
C22 N15 C18 121.9(7) . .
C20 N15 C18 123.1(7) . .
C22 N16 C21 117.8(6) . .
C22 N16 C24 119.9(6) . .
C21 N16 C24 121.7(6) . .
C25 N17 C26 113.2(6) . .
C25 N17 C23 120.4(6) . .
C26 N17 C23 126.3(6) . .
C25 N18 C27 113.3(6) . .
C25 N18 C29 121.3(7) . .
C27 N18 C29 125.2(6) . .
C28 N19 C26 109.1(6) . .
C28 N19 C24 124.0(7) . .
C26 N19 C24 126.9(6) . .
C28 N20 C27 109.2(6) . .
C28 N20 C30 124.1(7) . .
C27 N20 C30 126.4(6) . .
C31 N21 C32 113.9(5) . .
C31 N21 C59 121.2(6) . .
C32 N21 C59 123.8(6) . .
C31 N22 C35 123.1(7) . .
C31 N22 C33 112.3(6) . .
C35 N22 C33 124.1(6) . .
C34 N23 C32 115.5(6) . .
C34 N23 C60 123.0(7) . .
C32 N23 C60 121.5(6) . .
C34 N24 C33 110.5(6) . .
C34 N24 C36 124.7(7) . .
C33 N24 C36 124.8(7) . .
C37 N25 C38 116.1(6) . .
C37 N25 C35 119.9(6) . .
C38 N25 C35 123.2(6) . .
C37 N26 C39 112.9(6) . .
C37 N26 C41 121.8(6) . .
C39 N26 C41 125.3(7) . .
C40 N27 C36 121.5(7) . .
C40 N27 C38 113.3(6) . .
C36 N27 C38 124.3(7) . .
C40 N28 C39 115.0(7) . .
C40 N28 C42 119.2(7) . .
C39 N28 C42 125.7(7) . .
C43 N29 C44 113.4(6) . .
C43 N29 C41 121.5(7) . .
C44 N29 C41 125.1(6) . .
C43 N30 C45 113.4(6) . .
C43 N30 C47 123.4(6) . .
C45 N30 C47 123.1(6) . .
C46 N31 C42 125.2(6) . .
C46 N31 C44 111.4(6) . .
C42 N31 C44 123.2(6) . .
C46 N32 C45 115.5(7) . .
C46 N32 C48 120.1(6) . .
C45 N32 C48 124.0(6) . .
C49 N33 C50 113.8(7) . .
C49 N33 C47 119.4(7) . .
C50 N33 C47 126.8(6) . .
C49 N34 C53 124.5(7) . .
C49 N34 C51 110.2(7) . .
C53 N34 C51 125.4(6) . .
C52 N35 C50 111.0(6) . .
C52 N35 C48 124.3(6) . .
C50 N35 C48 124.7(6) . .
C52 N36 C54 120.9(7) . .
C52 N36 C51 113.8(6) . .
C54 N36 C51 125.2(6) . .
C55 N37 C53 122.7(7) . .
C55 N37 C56 112.2(7) . .
C53 N37 C56 125.1(6) . .
C55 N38 C59 126.9(7) . .
C55 N38 C57 106.3(7) . .
C59 N38 C57 126.3(6) . .
C58 N39 C56 111.9(6) . .
C58 N39 C54 121.5(7) . .
C56 N39 C54 126.6(6) . .
C58 N40 C57 110.0(6) . .
C58 N40 C60 124.1(6) . .
C57 N40 C60 125.0(6) . .
C1 O1 Ca1 123.3(4) . .
C7 O2 Ca1 123.2(4) . .
C7 O2 Ca4 92.8(3) . 8_556
Ca1 O2 Ca4 144.05(18) . 8_556
C13 O3 Ca1 122.8(5) . .
C19 O4 Ca1 123.9(5) . .
C25 O5 Ca1 123.1(5) . .
C4 O6 Ca2 112.2(5) . .
C10 O7 Ca2 111.1(3) . .
C16 O8 Ca2 113.7(5) . .
C22 O9 Ca2 115.3(5) . .
C28 O10 Ca2 113.7(5) . .
C31 O11 Ca3 123.3(4) . .
C31 O11 Ca2 92.6(3) . .
Ca3 O11 Ca2 144.07(17) . .
C37 O12 Ca3 123.3(4) . .
C43 O13 Ca3 123.9(5) . .
C49 O14 Ca3 123.8(5) . .
C55 O15 Ca3 122.2(5) . .
C34 O16 Ca4 111.8(3) . .
C40 O17 Ca4 110.6(5) . .
C46 O18 Ca4 115.0(4) . .
C52 O19 Ca4 114.0(5) . .
C58 O20 Ca4 114.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Ca1 2.343(5) .
O2W Ca3 2.339(5) .
Cl1 Ca1 2.708(2) .
Cl1 Ca2 3.196(2) .
Cl2 Ca3 2.711(2) .
Cl2 Ca4 3.192(2) .
Ca1 O2 2.429(4) .
Ca1 O5 2.474(6) .
Ca1 O4 2.480(5) .
Ca1 O3 2.507(6) .
Ca1 O1 2.533(5) .
Ca2 O7 2.689(4) .
Ca2 O9 2.701(5) .
Ca2 O8 2.712(5) .
Ca2 O10 2.756(6) .
Ca2 O6 2.755(6) .
Ca2 O11 2.842(4) .
Ca2 C31 3.137(6) .
Ca3 O11 2.437(4) .
Ca3 O13 2.466(5) .
Ca3 O14 2.489(6) .
Ca3 O12 2.519(5) .
Ca3 O15 2.543(6) .
Ca4 O16 2.685(4) .
Ca4 O19 2.716(6) .
Ca4 O20 2.729(6) .
Ca4 O17 2.733(5) .
Ca4 O18 2.737(5) .
Ca4 O2 2.842(4) 8_455
Ca4 C7 3.148(6) 8_455
C1 O1 1.273(8) .
C1 N1 1.338(9) .
C1 N2 1.366(10) .
C2 N3 1.427(10) .
C2 N1 1.452(9) .
C2 C3 1.524(10) .
C2 H2 1.0000 .
C3 N4 1.432(9) .
C3 N2 1.450(9) .
C3 H3 1.0000 .
C4 O6 1.212(9) .
C4 N3 1.358(9) .
C4 N4 1.380(10) .
C5 N2 1.436(8) .
C5 N5 1.441(8) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 N7 1.452(9) .
C6 N4 1.467(9) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 O2 1.223(7) .
C7 N5 1.349(10) .
C7 N6 1.361(9) .
C7 Ca4 3.148(6) 8_556
C8 N7 1.444(10) .
C8 N5 1.476(10) .
C8 C9 1.564(8) .
C8 H8 1.0000 .
C9 N8 1.423(9) .
C9 N6 1.453(9) .
C9 H9 1.0000 .
C10 O7 1.233(7) .
C10 N8 1.340(9) .
C10 N7 1.360(9) .
C11 N6 1.467(10) .
C11 N9 1.474(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N8 1.450(9) .
C12 N11 1.475(9) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O3 1.162(9) .
C13 N10 1.386(9) .
C13 N9 1.398(9) .
C14 N9 1.441(9) .
C14 N11 1.450(9) .
C14 C15 1.568(10) .
C14 H14 1.0000 .
C15 N10 1.439(9) .
C15 N12 1.450(9) .
C15 H15 1.0000 .
C16 O8 1.189(9) .
C16 N11 1.372(9) .
C16 N12 1.422(10) .
C17 N13 1.427(9) .
C17 N10 1.433(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 N12 1.446(9) .
C18 N15 1.462(9) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 O4 1.250(10) .
C19 N13 1.331(11) .
C19 N14 1.360(10) .
C20 N13 1.442(9) .
C20 N15 1.458(9) .
C20 C21 1.568(10) .
C20 H20 1.0000 .
C21 N14 1.439(10) .
C21 N16 1.450(9) .
C21 H21 1.0000 .
C22 O9 1.194(8) .
C22 N16 1.359(9) .
C22 N15 1.393(9) .
C23 N17 1.453(9) .
C23 N14 1.460(9) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N19 1.468(9) .
C24 N16 1.474(10) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 O5 1.229(9) .
C25 N17 1.349(9) .
C25 N18 1.373(9) .
C26 N17 1.417(9) .
C26 N19 1.452(9) .
C26 C27 1.544(10) .
C26 H26 1.0000 .
C27 N20 1.433(9) .
C27 N18 1.437(9) .
C27 H27 1.0000 .
C28 O10 1.281(9) .
C28 N19 1.334(9) .
C28 N20 1.345(9) .
C29 N1 1.443(9) .
C29 N18 1.443(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 N20 1.439(9) .
C30 N3 1.456(9) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 O11 1.208(7) .
C31 N21 1.364(9) .
C31 N22 1.379(9) .
C32 N21 1.409(9) .
C32 N23 1.429(9) .
C32 C33 1.579(8) .
C32 H32 1.0000 .
C33 N24 1.426(9) .
C33 N22 1.475(9) .
C33 H33 1.0000 .
C34 O16 1.249(7) .
C34 N23 1.328(10) .
C34 N24 1.367(9) .
C35 N22 1.432(9) .
C35 N25 1.458(9) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 N27 1.445(10) .
C36 N24 1.474(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 O12 1.197(7) .
C37 N25 1.352(8) .
C37 N26 1.384(9) .
C38 N27 1.456(8) .
C38 N25 1.458(8) .
C38 C39 1.557(11) .
C38 H38 1.0000 .
C39 N28 1.427(10) .
C39 N26 1.436(10) .
C39 H39 1.0000 .
C40 O17 1.174(8) .
C40 N27 1.401(10) .
C40 N28 1.409(10) .
C41 N26 1.444(9) .
C41 N29 1.446(9) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 N31 1.453(9) .
C42 N28 1.478(9) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 O13 1.238(8) .
C43 N29 1.343(9) .
C43 N30 1.363(9) .
C44 N29 1.443(9) .
C44 N31 1.453(9) .
C44 C45 1.587(10) .
C44 H44 1.0000 .
C45 N30 1.420(9) .
C45 N32 1.440(10) .
C45 H45 1.0000 .
C46 O18 1.224(8) .
C46 N32 1.333(9) .
C46 N31 1.375(9) .
C47 N30 1.428(9) .
C47 N33 1.484(10) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 N35 1.451(9) .
C48 N32 1.457(10) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 O14 1.226(10) .
C49 N33 1.345(11) .
C49 N34 1.395(10) .
C50 N33 1.443(10) .
C50 N35 1.448(9) .
C50 C51 1.536(10) .
C50 H50 1.0000 .
C51 N34 1.427(10) .
C51 N36 1.463(9) .
C51 H51 1.0000 .
C52 O19 1.214(9) .
C52 N36 1.360(9) .
C52 N35 1.378(9) .
C53 N34 1.428(9) .
C53 N37 1.438(9) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 N36 1.437(9) .
C54 N39 1.468(10) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 O15 1.273(9) .
C55 N37 1.310(10) .
C55 N38 1.361(10) .
C56 N39 1.422(9) .
C56 N37 1.447(8) .
C56 C57 1.526(10) .
C56 H56 1.0000 .
C57 N40 1.456(9) .
C57 N38 1.466(9) .
C57 H57 1.0000 .
C58 O20 1.231(8) .
C58 N39 1.354(9) .
C58 N40 1.357(9) .
C59 N21 1.441(8) .
C59 N38 1.457(9) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 N23 1.443(9) .
C60 N40 1.493(8) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
O2 Ca4 2.842(4) 8_556
