#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/80/7218037.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_7218037
loop_
_publ_author_name
'Jiang, Wei'
'Zhang, Hang'
'Yang, Jin'
'Liu, Ying-Ying'
'Liu, Hai-Yan'
'Ma, Jian-Fang'
_publ_section_title
;
 Three resorcin[4]arene-based complexes with Cu(ii)-exchange
 characteristics and fluorescence sensing of polyoxometalates in aqueous
 solutions
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              9638
_journal_paper_doi               10.1039/C4CE01376J
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C102 H131 N2 O47.5 Cd3'
_chemical_formula_sum            'C102 H131 Cd3 N2 O47.5'
_chemical_formula_weight         2482.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           90
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.9973(4)
_cell_length_b                   22.9973(4)
_cell_length_c                   22.5955(7)
_cell_measurement_reflns_used    6889
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2713
_cell_measurement_theta_min      2.7952
_cell_volume                     11950.2(5)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54200
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5124
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.117
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.64(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         14377
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_gt           0.1146
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2694
_refine_ls_wR_factor_ref         0.3376
_reflns_number_gt                7089
_reflns_number_total             14377
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce01376j2.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
'Adding full bibliography for 7218037--7218039.cif.'
_cod_original_formula_sum        'C102 H131 Cd3 N2 O47.50'
_cod_database_code               7218037
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z'
'y+1/2, -x+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y, x, -z'
'-y, -x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.26450(4) 0.11377(5) 0.38492(4) 0.0854(4) Uani 1 1 d .
Cd2 Cd 0.16790(11) 0.16790(11) 0.5000 0.0924(7) Uani 0.60 2 d SP
Cd2' Cd 0.2075(2) 0.2075(2) 0.5000 0.1145(15) Uani 0.40 2 d SP
C1 C 0.2947(4) 0.0743(5) 0.2727(5) 0.065(3) Uani 1 1 d .
C2 C 0.3051(4) 0.0627(4) 0.2108(4) 0.048(2) Uani 1 1 d .
H2A H 0.3242 0.0967 0.1945 0.057 Uiso 1 1 calc R
H2B H 0.2674 0.0598 0.1917 0.057 Uiso 1 1 calc R
C3 C 0.3410(3) 0.0089(4) 0.1915(3) 0.0418(17) Uani 1 1 d .
H3A H 0.3800 0.0118 0.2074 0.050 Uiso 1 1 calc R
H3B H 0.3232 -0.0261 0.2073 0.050 Uiso 1 1 calc R
C4 C 0.3438(3) 0.0048(3) 0.1247(3) 0.0338(15) Uani 1 1 d .
H4 H 0.3034 0.0058 0.1108 0.041 Uiso 1 1 calc R
C5 C 0.3149(3) 0.0054(4) -0.0158(3) 0.0434(18) Uani 1 1 d .
H5A H 0.3550 0.0033 -0.0290 0.052 Uiso 1 1 calc R
H5B H 0.2903 0.0057 -0.0507 0.052 Uiso 1 1 calc R
C6 C 0.4237(3) 0.0838(3) 0.1242(3) 0.0290(14) Uani 1 1 d .
H6 H 0.4372 0.0692 0.1600 0.035 Uiso 1 1 calc R
C7 C 0.3739(3) 0.0575(3) 0.0969(3) 0.0348(16) Uani 1 1 d .
C8 C 0.3552(3) 0.0799(3) 0.0451(3) 0.0348(16) Uani 1 1 d .
C9 C 0.3805(3) 0.1275(3) 0.0175(3) 0.0395(17) Uani 1 1 d .
C10 C 0.3579(4) 0.1526(4) -0.0388(5) 0.060(2) Uani 1 1 d .
H10A H 0.3816 0.1852 -0.0502 0.090 Uiso 1 1 calc R
H10B H 0.3185 0.1653 -0.0332 0.090 Uiso 1 1 calc R
H10C H 0.3591 0.1236 -0.0694 0.090 Uiso 1 1 calc R
C11 C 0.4517(3) 0.1300(3) 0.0986(3) 0.0343(16) Uani 1 1 d .
C12 C 0.4297(4) 0.1503(3) 0.0460(4) 0.0405(18) Uani 1 1 d .
C13 C 0.1295(5) 0.1736(5) 0.3857(6) 0.073(3) Uani 1 1 d .
C14 C 0.1206(5) 0.1712(5) 0.3223(5) 0.075(3) Uani 1 1 d .
H14A H 0.1480 0.1436 0.3058 0.091 Uiso 1 1 calc R
H14B H 0.1298 0.2091 0.3059 0.091 Uiso 1 1 calc R
C15 C 0.0583(4) 0.1540(4) 0.3014(4) 0.050(2) Uani 1 1 d .
H15A H 0.0481 0.1165 0.3181 0.060 Uiso 1 1 calc R
H15B H 0.0306 0.1824 0.3158 0.060 Uiso 1 1 calc R
C16 C 0.0545(4) 0.1507(3) 0.2351(4) 0.0449(19) Uani 1 1 d .
H16 H 0.0685 0.1881 0.2199 0.054 Uiso 1 1 calc R
C17 C 0.0627(4) 0.1770(4) 0.0940(5) 0.055(2) Uani 1 1 d .
H17A H 0.0719 0.2010 0.0600 0.065 Uiso 1 1 calc R
H17B H 0.0483 0.1400 0.0795 0.065 Uiso 1 1 calc R
C18 C 0.1185(3) 0.1126(4) 0.1550(4) 0.0411(17) Uani 1 1 d .
C19 C 0.0935(3) 0.1036(3) 0.2080(4) 0.046(2) Uani 1 1 d .
C20 C 0.0998(3) 0.0484(3) 0.2357(4) 0.0375(16) Uani 1 1 d .
H20 H 0.0806 0.0409 0.2711 0.045 Uiso 1 1 calc R
C21 C 0.1344(3) 0.0060(3) 0.2103(4) 0.0424(18) Uani 1 1 d .
C22 C 0.1614(3) 0.0185(4) 0.1561(4) 0.0441(19) Uani 1 1 d .
C23 C 0.1529(3) 0.0714(4) 0.1269(4) 0.0438(19) Uani 1 1 d .
C24 C 0.1794(4) 0.0808(6) 0.0674(5) 0.074(3) Uani 1 1 d .
H24A H 0.2011 0.0470 0.0561 0.111 Uiso 1 1 calc R
H24B H 0.2049 0.1139 0.0688 0.111 Uiso 1 1 calc R
H24C H 0.1492 0.0878 0.0389 0.111 Uiso 1 1 calc R
C25 C 0.1767(4) -0.0675(4) 0.0989(4) 0.054(2) Uani 1 1 d .
H25A H 0.1400 -0.0559 0.0813 0.065 Uiso 1 1 calc R
H25B H 0.2034 -0.0771 0.0671 0.065 Uiso 1 1 calc R
C26 C -0.0204(3) 0.1663(3) 0.1558(4) 0.0394(17) Uani 1 1 d .
C27 C -0.0058(3) 0.1421(3) 0.2102(4) 0.0393(17) Uani 1 1 d .
C28 C -0.0466(4) 0.1061(3) 0.2356(4) 0.0446(19) Uani 1 1 d .
H28 H -0.0369 0.0882 0.2712 0.053 Uiso 1 1 calc R
C29 C -0.1001(3) 0.0946(3) 0.2123(4) 0.0424(18) Uani 1 1 d .
C30 C -0.1126(4) 0.1229(3) 0.1593(4) 0.0455(19) Uani 1 1 d .
C31 C -0.0741(4) 0.1580(3) 0.1300(4) 0.0445(19) Uani 1 1 d .
C32 C -0.0904(5) 0.1862(4) 0.0719(5) 0.063(3) Uani 1 1 d .
H32A H -0.1291 0.1749 0.0611 0.095 Uiso 1 1 calc R
H32B H -0.0637 0.1740 0.0417 0.095 Uiso 1 1 calc R
H32C H -0.0887 0.2277 0.0760 0.095 Uiso 1 1 calc R
C33 C -0.1780(10) -0.0045(13) 0.3947(7) 0.193(11) Uani 1 1 d DU
C34 C -0.1869(6) 0.0159(6) 0.3336(6) 0.090(4) Uani 1 1 d .
H34A H -0.2221 0.0391 0.3329 0.108 Uiso 1 1 calc R
H34B H -0.1937 -0.0179 0.3089 0.108 Uiso 1 1 calc R
C35 C -0.1386(4) 0.0514(4) 0.3052(5) 0.059(2) Uani 1 1 d .
H35A H -0.1404 0.0910 0.3201 0.070 Uiso 1 1 calc R
H35B H -0.1013 0.0352 0.3166 0.070 Uiso 1 1 calc R
C36 C -0.1428(3) 0.0526(4) 0.2388(4) 0.0465(19) Uani 1 1 d .
H36 H -0.1819 0.0661 0.2285 0.056 Uiso 1 1 calc R
C37 C 0.3108(5) 0.1154(6) 0.4952(4) 0.071(3) Uani 1 1 d .
C38 C 0.3340(5) 0.1166(5) 0.5591(4) 0.068(3) Uani 1 1 d .
H38A H 0.3678 0.1418 0.5611 0.082 Uiso 1 1 calc R
H38B H 0.3045 0.1325 0.5852 0.082 Uiso 1 1 calc R
C39 C 0.3505(5) 0.0567(4) 0.5797(4) 0.055(2) Uani 1 1 d .
H39A H 0.3878 0.0459 0.5630 0.066 Uiso 1 1 calc R
H39B H 0.3217 0.0289 0.5664 0.066 Uiso 1 1 calc R
C40 C 0.3540(4) 0.0558(4) 0.6477(3) 0.0419(18) Uani 1 1 d .
H40 H 0.3165 0.0698 0.6624 0.050 Uiso 1 1 calc R
C41 C 0.3240(4) 0.0686(4) 0.7857(4) 0.055(2) Uani 1 1 d .
H41A H 0.3604 0.0545 0.8019 0.066 Uiso 1 1 calc R
H41B H 0.2988 0.0782 0.8187 0.066 Uiso 1 1 calc R
C42 C 0.3961(3) -0.0457(4) 0.6472(3) 0.0422(18) Uani 1 1 d .
H42 H 0.4141 -0.0378 0.6112 0.051 Uiso 1 1 calc R
C43 C 0.3626(3) -0.0033(4) 0.6733(3) 0.0407(17) Uani 1 1 d .
C44 C 0.3344(3) -0.0163(4) 0.7264(4) 0.0439(18) Uani 1 1 d .
C45 C 0.3410(3) -0.0689(4) 0.7541(4) 0.0452(19) Uani 1 1 d .
C46 C 0.3763(4) -0.1107(4) 0.7271(4) 0.0464(19) Uani 1 1 d .
C47 C 0.4039(3) -0.1000(3) 0.6733(3) 0.0391(17) Uani 1 1 d .
C48 C 0.3082(5) -0.0816(5) 0.8108(5) 0.064(3) Uani 1 1 d .
H48A H 0.3177 -0.1200 0.8243 0.096 Uiso 1 1 calc R
H48B H 0.2671 -0.0791 0.8035 0.096 Uiso 1 1 calc R
H48C H 0.3189 -0.0537 0.8404 0.096 Uiso 1 1 calc R
C49 C 0.2879(15) 0.2227(13) 0.1160(13) 0.214(16) Uani 1 1 d D
H49A H 0.3274 0.2220 0.1022 0.322 Uiso 1 1 calc R
H49B H 0.2677 0.2547 0.0982 0.322 Uiso 1 1 calc R
H49C H 0.2690 0.1869 0.1054 0.322 Uiso 1 1 calc R
C50 C 0.2352(10) 0.2308(12) 0.2037(12) 0.178(10) Uani 1 1 d D
H50A H 0.2395 0.2331 0.2459 0.268 Uiso 1 1 calc R
H50B H 0.2140 0.1962 0.1936 0.268 Uiso 1 1 calc R
H50C H 0.2144 0.2642 0.1896 0.268 Uiso 1 1 calc R
C51 C 0.3420(7) 0.2221(7) 0.2117(11) 0.119(6) Uani 1 1 d DU
H51 H 0.3730 0.2103 0.1882 0.143 Uiso 1 1 calc R
O1 O 0.2555(3) 0.1079(4) 0.2877(3) 0.073(2) Uani 1 1 d .
O2 O 0.3259(5) 0.0486(6) 0.3127(4) 0.113(4) Uani 1 1 d .
O3 O 0.1774(5) 0.1664(6) 0.4055(4) 0.136(5) Uani 1 1 d .
O4 O 0.0894(6) 0.1838(6) 0.4208(5) 0.124(4) Uani 1 1 d .
O5 O 0.2682(5) 0.1478(5) 0.4825(4) 0.108(3) Uani 1 1 d .
O6 O 0.3320(4) 0.0852(5) 0.4603(4) 0.101(3) Uani 1 1 d .
O7 O -0.2075(6) -0.0350(8) 0.4191(5) 0.144(5) Uani 1 1 d D
O8 O -0.1556(10) 0.0389(9) 0.4186(11) 0.224(9) Uani 1 1 d DU
H8 H -0.1489 0.0317 0.4535 0.336 Uiso 1 1 calc R
O9 O 0.0188(2) 0.2041(2) 0.1270(3) 0.0475(14) Uani 1 1 d .
O10 O 0.1144(2) 0.1672(2) 0.1269(3) 0.0430(12) Uani 1 1 d .
O11 O 0.1996(2) -0.0208(2) 0.1322(3) 0.0466(14) Uani 1 1 d .
O12 O 0.1679(2) -0.1164(3) 0.1338(3) 0.0568(17) Uani 1 1 d .
O13 O 0.30202(19) -0.0444(2) 0.0184(2) 0.0393(12) Uani 1 1 d .
O14 O 0.3066(2) 0.0575(2) 0.0158(3) 0.0420(13) Uani 1 1 d .
O15 O 0.3804(3) -0.1649(2) 0.7532(3) 0.0487(14) Uani 1 1 d .
O16 O 0.2983(2) 0.0244(3) 0.7533(3) 0.0506(14) Uani 1 1 d .
O17 O 0.3544(10) 0.2285(9) 0.2615(8) 0.186(8) Uani 1 1 d D
O1W O 0.3224(9) 0.1946(7) 0.3683(6) 0.177(7) Uani 1 1 d .
O2W O 0.0000 0.0000 0.377(3) 0.39(3) Uani 1 2 d S
O3W O 0.0221(3) 0.1493(3) 0.4819(2) 0.0591(17) Uani 1 1 d U
O4W O 0.5000 0.0000 0.2454(9) 0.114(6) Uani 1 4 d S
O5W O 0.5000 0.0000 0.5259(8) 0.123(7) Uani 1 4 d S
O6W O 0.5000 0.0000 0.919(5) 0.4242(18) Uani 1 4 d SU
O7W O 0.5000 0.0000 0.760(2) 0.2067(18) Uani 1 4 d SU
O8W O 0.5000 0.0000 0.8417(18) 0.1739(18) Uani 1 4 d SU
O9W O 0.0821(8) 0.0821(8) 0.5000 0.185(10) Uani 1 2 d S
O10W O 0.0000 0.0000 0.098(3) 0.38(3) Uani 1 2 d S
O11W O 0.4099(9) -0.0501(10) 0.3267(11) 0.212(8) Uani 1 1 d .
O12W O 0.3663(14) 0.2770(14) 0.6112(17) 0.285(12) Uani 1 1 d U
N1 N 0.2874(7) 0.2291(6) 0.1786(13) 0.170(10) Uani 1 1 d 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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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
O1 Cd1 O1W 86.7(4) . .
O1 Cd1 O5 163.7(4) . .
O1W Cd1 O5 82.1(5) . .
O1 Cd1 O7 103.0(4) . 2
O1W Cd1 O7 170.3(4) . 2
O5 Cd1 O7 88.2(4) . 2
O1 Cd1 O3 98.4(3) . .
O1W Cd1 O3 96.1(7) . .
O5 Cd1 O3 71.2(3) . .
O7 Cd1 O3 81.9(6) 2 .
O1 Cd1 O6 138.6(3) . .
O1W Cd1 O6 87.9(5) . .
O5 Cd1 O6 53.0(4) . .
O7 Cd1 O6 85.2(4) 2 .
O3 Cd1 O6 123.0(3) . .
O1 Cd1 O2 53.0(3) . .
O1W Cd1 O2 92.8(6) . .
O5 Cd1 O2 139.1(3) . .
O7 Cd1 O2 93.6(5) 2 .
O3 Cd1 O2 149.5(3) . .
O6 Cd1 O2 86.4(3) . .
O1 Cd1 C37 162.1(3) . .
O1W Cd1 C37 85.0(4) . .
O5 Cd1 C37 27.7(4) . .
O7 Cd1 C37 85.9(4) 2 .
O3 Cd1 C37 98.2(4) . .
O6 Cd1 C37 25.3(3) . .
O2 Cd1 C37 111.6(4) . .
Cd2' Cd2 O3 86.5(4) . 7_556
Cd2' Cd2 O3 86.5(4) . .
O3 Cd2 O3 173.1(9) 7_556 .
Cd2' Cd2 O5 56.9(3) . .
O3 Cd2 O5 101.5(4) 7_556 .
O3 Cd2 O5 74.6(4) . .
Cd2' Cd2 O5 56.9(3) . 7_556
O3 Cd2 O5 74.6(4) 7_556 7_556
O3 Cd2 O5 101.5(4) . 7_556
O5 Cd2 O5 113.7(6) . 7_556
Cd2' Cd2 O4 113.3(3) . .
O3 Cd2 O4 131.9(5) 7_556 .
O3 Cd2 O4 51.7(4) . .
O5 Cd2 O4 126.3(4) . .
O5 Cd2 O4 80.9(4) 7_556 .
Cd2' Cd2 O4 113.3(3) . 7_556
O3 Cd2 O4 51.7(4) 7_556 7_556
O3 Cd2 O4 131.9(5) . 7_556
O5 Cd2 O4 80.9(4) . 7_556
O5 Cd2 O4 126.3(4) 7_556 7_556
O4 Cd2 O4 133.3(6) . 7_556
Cd2' Cd2 C13 101.2(3) . .
O3 Cd2 C13 158.4(4) 7_556 .
O3 Cd2 C13 25.0(4) . .
O5 Cd2 C13 99.5(3) . .
O5 Cd2 C13 92.7(3) 7_556 .
O4 Cd2 C13 26.8(3) . .
O4 Cd2 C13 137.6(4) 7_556 .
Cd2' Cd2 C13 101.2(3) . 7_556
O3 Cd2 C13 25.0(4) 7_556 7_556
O3 Cd2 C13 158.4(4) . 7_556
O5 Cd2 C13 92.7(3) . 7_556
O5 Cd2 C13 99.5(3) 7_556 7_556
O4 Cd2 C13 137.6(4) . 7_556
O4 Cd2 C13 26.8(3) 7_556 7_556
C13 Cd2 C13 157.6(5) . 7_556
Cd2 Cd2' O5 90.5(4) . .
Cd2 Cd2' O5 90.5(4) . 7_556
O5 Cd2' O5 179.1(8) . 7_556
Cd2 Cd2' O3 61.6(4) . .
O5 Cd2' O3 76.0(4) . .
O5 Cd2' O3 104.4(4) 7_556 .
Cd2 Cd2' O3 61.6(4) . 7_556
O5 Cd2' O3 104.4(4) . 7_556
O5 Cd2' O3 76.0(4) 7_556 7_556
O3 Cd2' O3 123.2(8) . 7_556
O1 C1 O2 120.0(9) . .
O1 C1 C2 120.1(10) . .
O2 C1 C2 119.9(8) . .
C1 C2 C3 120.6(8) . .
C1 C2 H2A 107.2 . .
C3 C2 H2A 107.2 . .
C1 C2 H2B 107.2 . .
C3 C2 H2B 107.2 . .
H2A C2 H2B 106.8 . .
C4 C3 C2 110.7(6) . .
C4 C3 H3A 109.5 . .
C2 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
C11 C4 C3 117.7(6) 3_545 .
C11 C4 C7 107.7(5) 3_545 .
C3 C4 C7 112.3(6) . .
C11 C4 H4 106.1 3_545 .
C3 C4 H4 106.1 . .
C7 C4 H4 106.1 . .
O14 C5 O13 112.4(6) . .
O14 C5 H5A 109.1 . .
O13 C5 H5A 109.1 . .
O14 C5 H5B 109.1 . .
O13 C5 H5B 109.1 . .
H5A C5 H5B 107.9 . .
C11 C6 C7 121.4(6) . .
C11 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C8 C7 C6 117.8(7) . .
C8 C7 C4 120.9(7) . .
C6 C7 C4 121.2(6) . .
C7 C8 C9 123.9(7) . .
C7 C8 O14 121.7(7) . .
C9 C8 O14 114.4(6) . .
C8 C9 C12 115.3(7) . .
C8 C9 C10 123.0(7) . .
C12 C9 C10 121.7(7) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C6 C11 C12 117.1(7) . .
C6 C11 C4 122.3(6) . 4
C12 C11 C4 120.5(7) . 4
C11 C12 O13 119.7(7) . 4
C11 C12 C9 124.4(7) . .
O13 C12 C9 115.8(7) 4 .
O3 C13 O4 118.1(13) . .
O3 C13 C14 119.6(12) . .
O4 C13 C14 122.3(12) . .
O3 C13 Cd2 49.0(7) . .
O4 C13 Cd2 69.2(8) . .
C14 C13 Cd2 168.2(9) . .
C13 C14 C15 116.2(11) . .
C13 C14 H14A 108.2 . .
C15 C14 H14A 108.2 . .
C13 C14 H14B 108.2 . .
C15 C14 H14B 108.2 . .
H14A C14 H14B 107.4 . .
C16 C15 C14 111.7(8) . .
C16 C15 H15A 109.3 . .
C14 C15 H15A 109.3 . .
C16 C15 H15B 109.3 . .
C14 C15 H15B 109.3 . .
H15A C15 H15B 107.9 . .
C15 C16 C27 115.7(7) . .
C15 C16 C19 113.4(7) . .
C27 C16 C19 107.2(6) . .
C15 C16 H16 106.7 . .
C27 C16 H16 106.7 . .
C19 C16 H16 106.7 . .
O9 C17 O10 113.3(8) . .
O9 C17 H17A 108.9 . .
O10 C17 H17A 108.9 . .
O9 C17 H17B 108.9 . .
O10 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
C19 C18 C23 123.0(8) . .
C19 C18 O10 120.6(7) . .
C23 C18 O10 116.2(7) . .
C18 C19 C20 119.1(7) . .
C18 C19 C16 119.7(8) . .
C20 C19 C16 120.9(8) . .
C21 C20 C19 120.3(8) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 118.3(7) . .
C20 C21 C36 121.8(8) . 2
C22 C21 C36 119.9(7) . 2
O11 C22 C23 118.6(7) . .
O11 C22 C21 119.5(7) . .
C23 C22 C21 121.8(7) . .
C18 C23 C22 117.3(7) . .
C18 C23 C24 123.0(8) . .
C22 C23 C24 119.7(8) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O12 C25 O11 111.6(8) . .
O12 C25 H25A 109.3 . .
O11 C25 H25A 109.3 . .
O12 C25 H25B 109.3 . .
O11 C25 H25B 109.3 . .
H25A C25 H25B 108.0 . .
C31 C26 C27 122.4(7) . .
C31 C26 O9 117.6(7) . .
C27 C26 O9 119.9(7) . .
C28 C27 C26 116.3(7) . .
C28 C27 C16 123.3(8) . .
C26 C27 C16 120.0(7) . .
C29 C28 C27 124.8(8) . .
C29 C28 H28 117.6 . .
C27 C28 H28 117.6 . .
C28 C29 C30 115.3(8) . .
C28 C29 C36 124.1(8) . .
C30 C29 C36 120.5(7) . .
C31 C30 C29 123.8(8) . .
C31 C30 O12 116.9(7) . 2
C29 C30 O12 119.4(8) . 2
C30 C31 C26 117.2(7) . .
C30 C31 C32 120.8(8) . .
C26 C31 C32 122.0(8) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O7 C33 O8 122.7(19) . .
O7 C33 C34 125.1(16) . .
O8 C33 C34 102(2) . .
C33 C34 C35 117.7(12) . .
C33 C34 H34A 107.9 . .
C35 C34 H34A 107.9 . .
C33 C34 H34B 107.9 . .
C35 C34 H34B 107.9 . .
H34A C34 H34B 107.2 . .
C36 C35 C34 112.6(9) . .
C36 C35 H35A 109.1 . .
C34 C35 H35A 109.1 . .
C36 C35 H35B 109.1 . .
C34 C35 H35B 109.1 . .
H35A C35 H35B 107.8 . .
C29 C36 C35 111.5(7) . .
C29 C36 C21 108.7(7) . 2
C35 C36 C21 113.8(8) . 2
C29 C36 H36 107.5 . .
C35 C36 H36 107.5 . .
C21 C36 H36 107.5 2 .
O6 C37 O5 121.8(10) . .
O6 C37 C38 120.1(11) . .
O5 C37 C38 118.1(12) . .
O6 C37 Cd1 62.1(6) . .
O5 C37 Cd1 59.7(6) . .
C38 C37 Cd1 177.2(9) . .
C39 C38 C37 111.1(9) . .
C39 C38 H38A 109.4 . .
C37 C38 H38A 109.4 . .
C39 C38 H38B 109.4 . .
C37 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
C38 C39 C40 109.6(8) . .
C38 C39 H39A 109.7 . .
C40 C39 H39A 109.7 . .
C38 C39 H39B 109.7 . .
C40 C39 H39B 109.7 . .
H39A C39 H39B 108.2 . .
C43 C40 C47 108.5(6) . 4
C43 C40 C39 114.0(7) . .
C47 C40 C39 114.0(7) 4 .
C43 C40 H40 106.6 . .
C47 C40 H40 106.6 4 .
C39 C40 H40 106.6 . .
O16 C41 O15 114.4(8) . 4
O16 C41 H41A 108.7 . .
O15 C41 H41A 108.7 4 .
O16 C41 H41B 108.7 . .
O15 C41 H41B 108.7 4 .
H41A C41 H41B 107.6 . .
C43 C42 C47 121.8(7) . .
C43 C42 H42 119.1 . .
C47 C42 H42 119.1 . .
C42 C43 C44 118.5(8) . .
C42 C43 C40 123.7(7) . .
C44 C43 C40 117.8(7) . .
C45 C44 O16 117.4(7) . .
C45 C44 C43 122.0(7) . .
O16 C44 C43 120.6(7) . .
C44 C45 C46 118.2(7) . .
C44 C45 C48 120.1(8) . .
C46 C45 C48 121.7(8) . .
O15 C46 C47 120.2(7) . .
O15 C46 C45 118.2(7) . .
C47 C46 C45 121.5(8) . .
C42 C47 C46 118.0(7) . .
C42 C47 C40 122.9(7) . 3_545
C46 C47 C40 119.0(7) . 3_545
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N1 C49 H49A 109.5 . .
N1 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N1 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N1 C50 H50A 109.5 . .
N1 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N1 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O17 C51 N1 133(2) . .
O17 C51 H51 113.4 . .
N1 C51 H51 113.4 . .
C1 O1 Cd1 104.0(7) . .
C1 O2 Cd1 82.8(6) . .
C13 O3 Cd2 106.0(10) . .
C13 O3 Cd1 140.1(8) . .
Cd2 O3 Cd1 106.7(4) . .
C13 O3 Cd2' 122.3(8) . .
Cd2 O3 Cd2' 31.87(18) . .
Cd1 O3 Cd2' 97.4(4) . .
C13 O4 Cd2 84.0(9) . .
C37 O5 Cd2' 154.5(9) . .
C37 O5 Cd1 92.6(8) . .
Cd2' O5 Cd1 113.0(4) . .
C37 O5 Cd2 145.7(9) . .
Cd2' O5 Cd2 32.7(3) . .
Cd1 O5 Cd2 100.7(3) . .
C37 O6 Cd1 92.6(7) . .
C33 O7 Cd1 131.0(12) . 2
C33 O8 H8 109.5 . .
C17 O9 C26 115.6(6) . .
C18 O10 C17 115.7(6) . .
C22 O11 C25 118.2(6) . .
C25 O12 C30 116.9(6) . 2
C12 O13 C5 115.2(5) 3_545 .
C8 O14 C5 116.5(5) . .
C46 O15 C41 116.3(7) . 3_545
C41 O16 C44 118.1(6) . .
C50 N1 C49 116(3) . .
C50 N1 C51 124(3) . .
C49 N1 C51 119.1(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.212(7) .
Cd1 O1W 2.316(15) .
Cd1 O5 2.342(10) .
Cd1 O7 2.364(14) 2
Cd1 O3 2.387(10) .
Cd1 O6 2.397(8) .
Cd1 O2 2.629(9) .
Cd1 C37 2.709(9) .
Cd2 Cd2' 1.288(6) .
Cd2 O3 2.146(10) 7_556
Cd2 O3 2.146(10) .
Cd2 O5 2.386(11) .
Cd2 O5 2.386(11) 7_556
Cd2 O4 2.569(13) .
Cd2 O4 2.569(13) 7_556
Cd2 C13 2.733(13) .
Cd2 C13 2.733(13) 7_556
Cd2' O5 1.998(12) .
Cd2' O5 1.998(12) 7_556
Cd2' O3 2.436(9) .
Cd2' O3 2.436(9) 7_556
C1 O1 1.235(11) .
C1 O2 1.296(14) .
C1 C2 1.444(12) .
C2 C3 1.549(11) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.515(10) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C11 1.485(11) 3_545
C4 C7 1.531(10) .
C4 H4 0.9800 .
C5 O14 1.409(10) .
C5 O13 1.413(10) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C11 1.370(10) .
C6 C7 1.434(10) .
C6 H6 0.9300 .
C7 C8 1.349(11) .
C8 C9 1.387(11) .
C8 O14 1.396(9) .
C9 C12 1.403(12) .
C9 C10 1.492(12) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.374(11) .
C11 C4 1.485(11) 4
C12 O13 1.395(10) 4
C13 O3 1.200(15) .
C13 O4 1.239(16) .
C13 C14 1.447(18) .
C14 C15 1.559(15) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.502(12) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C27 1.508(11) .
C16 C19 1.536(12) .
C16 H16 0.9800 .
C17 O9 1.402(11) .
C17 O10 1.419(12) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.345(12) .
C18 C23 1.388(12) .
C18 O10 1.409(10) .
C19 C20 1.421(12) .
C20 C21 1.383(11) .
C20 H20 0.9300 .
C21 C22 1.404(12) .
C21 C36 1.507(12) 2
C22 O11 1.369(10) .
C22 C23 1.396(12) .
C23 C24 1.494(13) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 O12 1.387(12) .
C25 O11 1.415(11) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C31 1.377(12) .
C26 C27 1.391(12) .
C26 O9 1.411(10) .
C27 C28 1.378(12) .
C28 C29 1.364(12) .
C28 H28 0.9300 .
C29 C30 1.395(12) .
C29 C36 1.502(12) .
C30 C31 1.370(12) .
C30 O12 1.402(10) 2
C31 C32 1.513(13) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 O7 1.123(18) .
C33 O8 1.245(17) .
C33 C34 1.47(2) .
C34 C35 1.520(16) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.503(14) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C21 1.507(12) 2
C36 H36 0.9800 .
C37 O6 1.158(15) .
C37 O5 1.262(16) .
C37 C38 1.541(13) .
C38 C39 1.503(15) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.540(11) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C43 1.489(12) .
C40 C47 1.521(11) 4
C40 H40 0.9800 .
C41 O16 1.386(11) .
C41 O15 1.407(12) 4
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.374(12) .
C42 C47 1.391(12) .
C42 H42 0.9300 .
C43 C44 1.397(11) .
C44 C45 1.370(12) .
C44 O16 1.390(10) .
C45 C46 1.400(12) .
C45 C48 1.515(12) .
C46 O15 1.383(10) .
C46 C47 1.394(11) .
C47 C40 1.521(11) 3_545
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 N1 1.42(3) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 N1 1.33(3) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 O17 1.17(2) .
C51 N1 1.47(3) .
C51 H51 0.9300 .
O7 Cd1 2.364(14) 2
O8 H8 0.8200 .
O12 C30 1.402(10) 2
O13 C12 1.395(10) 3_545
O15 C41 1.407(12) 3_545
O6W O8W 1.75(11) .
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_4
O3 Cd2 Cd2' O5 106.2(4) 7_556 .
O3 Cd2 Cd2' O5 -73.8(4) . .
O5 Cd2 Cd2' O5 180.0 7_556 .
O4 Cd2 Cd2' O5 -119.2(4) . .
O4 Cd2 Cd2' O5 60.8(4) 7_556 .
C13 Cd2 Cd2' O5 -94.1(3) . .
C13 Cd2 Cd2' O5 85.9(3) 7_556 .
O3 Cd2 Cd2' O5 -73.8(4) 7_556 7_556
O3 Cd2 Cd2' O5 106.2(4) . 7_556
O5 Cd2 Cd2' O5 180.0 . 7_556
O4 Cd2 Cd2' O5 60.8(4) . 7_556
O4 Cd2 Cd2' O5 -119.2(4) 7_556 7_556
C13 Cd2 Cd2' O5 85.9(3) . 7_556
C13 Cd2 Cd2' O5 -94.1(3) 7_556 7_556
O3 Cd2 Cd2' O3 180.0 7_556 .
O5 Cd2 Cd2' O3 73.8(4) . .
O5 Cd2 Cd2' O3 -106.2(4) 7_556 .
O4 Cd2 Cd2' O3 -45.4(4) . .
O4 Cd2 Cd2' O3 134.6(4) 7_556 .
C13 Cd2 Cd2' O3 -20.3(3) . .
C13 Cd2 Cd2' O3 159.7(3) 7_556 .
O3 Cd2 Cd2' O3 180.0 . 7_556
O5 Cd2 Cd2' O3 -106.2(4) . 7_556
O5 Cd2 Cd2' O3 73.8(4) 7_556 7_556
O4 Cd2 Cd2' O3 134.6(4) . 7_556
O4 Cd2 Cd2' O3 -45.4(4) 7_556 7_556
C13 Cd2 Cd2' O3 159.7(3) . 7_556
C13 Cd2 Cd2' O3 -20.3(3) 7_556 7_556
O1 C1 C2 C3 -162.5(9) . .
O2 C1 C2 C3 16.3(16) . .
C1 C2 C3 C4 177.7(8) . .
C2 C3 C4 C11 -172.3(6) . 3_545
C2 C3 C4 C7 61.8(8) . .
C11 C6 C7 C8 -0.4(9) . .
C11 C6 C7 C4 178.3(6) . .
C11 C4 C7 C8 86.1(8) 3_545 .
C3 C4 C7 C8 -142.8(7) . .
C11 C4 C7 C6 -92.5(7) 3_545 .
C3 C4 C7 C6 38.6(9) . .
C6 C7 C8 C9 -1.4(11) . .
C4 C7 C8 C9 179.9(7) . .
C6 C7 C8 O14 -179.1(6) . .
C4 C7 C8 O14 2.2(11) . .
C7 C8 C9 C12 2.7(11) . .
O14 C8 C9 C12 -179.4(6) . .
C7 C8 C9 C10 -178.1(8) . .
O14 C8 C9 C10 -0.2(11) . .
C7 C6 C11 C12 0.6(9) . .
C7 C6 C11 C4 -177.2(6) . 4
C6 C11 C12 O13 178.7(6) . 4
C4 C11 C12 O13 -3.5(10) 4 4
C6 C11 C12 C9 0.9(11) . .
C4 C11 C12 C9 178.7(7) 4 .
C8 C9 C12 C11 -2.5(11) . .
C10 C9 C12 C11 178.3(8) . .
C8 C9 C12 O13 179.7(6) . 4
C10 C9 C12 O13 0.4(11) . 4
Cd2' Cd2 C13 O3 55.2(11) . .
O3 Cd2 C13 O3 164.7(19) 7_556 .
O5 Cd2 C13 O3 -2.7(11) . .
O5 Cd2 C13 O3 111.9(11) 7_556 .
O4 Cd2 C13 O3 175.4(15) . .
O4 Cd2 C13 O3 -89.5(12) 7_556 .
C13 Cd2 C13 O3 -124.8(11) 7_556 .
Cd2' Cd2 C13 O4 -120.3(8) . .
O3 Cd2 C13 O4 -10.8(17) 7_556 .
O3 Cd2 C13 O4 -175.4(15) . .
O5 Cd2 C13 O4 -178.1(9) . .
O5 Cd2 C13 O4 -63.5(9) 7_556 .
O4 Cd2 C13 O4 95.0(12) 7_556 .
C13 Cd2 C13 O4 59.7(8) 7_556 .
Cd2' Cd2 C13 C14 72(4) . .
O3 Cd2 C13 C14 -179(4) 7_556 .
O3 Cd2 C13 C14 17(4) . .
O5 Cd2 C13 C14 14(4) . .
O5 Cd2 C13 C14 129(4) 7_556 .
O4 Cd2 C13 C14 -168(5) . .
O4 Cd2 C13 C14 -73(4) 7_556 .
C13 Cd2 C13 C14 -108(4) 7_556 .
O3 C13 C14 C15 154.2(13) . .
O4 C13 C14 C15 -26.9(17) . .
Cd2 C13 C14 C15 140(4) . .
C13 C14 C15 C16 -178.0(9) . .
C14 C15 C16 C27 -172.2(8) . .
C14 C15 C16 C19 63.3(10) . .
C23 C18 C19 C20 -3.3(12) . .
O10 C18 C19 C20 -178.4(6) . .
C23 C18 C19 C16 -178.0(7) . .
O10 C18 C19 C16 6.8(11) . .
C15 C16 C19 C18 -145.7(8) . .
C27 C16 C19 C18 85.4(9) . .
C15 C16 C19 C20 39.7(10) . .
C27 C16 C19 C20 -89.2(9) . .
C18 C19 C20 C21 4.2(11) . .
C16 C19 C20 C21 178.9(7) . .
C19 C20 C21 C22 -1.7(11) . .
C19 C20 C21 C36 179.1(7) . 2
C20 C21 C22 O11 174.7(6) . .
C36 C21 C22 O11 -6.0(11) 2 .
C20 C21 C22 C23 -1.9(12) . .
C36 C21 C22 C23 177.4(7) 2 .
C19 C18 C23 C22 -0.2(12) . .
O10 C18 C23 C22 175.2(7) . .
C19 C18 C23 C24 178.4(9) . .
O10 C18 C23 C24 -6.2(12) . .
O11 C22 C23 C18 -173.8(7) . .
C21 C22 C23 C18 2.8(12) . .
O11 C22 C23 C24 7.6(12) . .
C21 C22 C23 C24 -175.8(8) . .
C31 C26 C27 C28 4.1(11) . .
O9 C26 C27 C28 179.5(6) . .
C31 C26 C27 C16 177.6(7) . .
O9 C26 C27 C16 -7.1(10) . .
C15 C16 C27 C28 -39.3(10) . .
C19 C16 C27 C28 88.3(9) . .
C15 C16 C27 C26 147.7(8) . .
C19 C16 C27 C26 -84.6(9) . .
C26 C27 C28 C29 -2.6(11) . .
C16 C27 C28 C29 -175.8(7) . .
C27 C28 C29 C30 -0.7(11) . .
C27 C28 C29 C36 176.4(7) . .
C28 C29 C30 C31 2.8(12) . .
C36 C29 C30 C31 -174.4(8) . .
C28 C29 C30 O12 -176.3(7) . 2
C36 C29 C30 O12 6.4(11) . 2
C29 C30 C31 C26 -1.4(12) . .
O12 C30 C31 C26 177.8(7) 2 .
C29 C30 C31 C32 178.7(9) . .
O12 C30 C31 C32 -2.2(12) 2 .
C27 C26 C31 C30 -2.3(12) . .
O9 C26 C31 C30 -177.7(7) . .
C27 C26 C31 C32 177.7(8) . .
O9 C26 C31 C32 2.2(12) . .
O7 C33 C34 C35 -173(2) . .
O8 C33 C34 C35 42(3) . .
C33 C34 C35 C36 160.7(16) . .
C28 C29 C36 C35 33.2(11) . .
C30 C29 C36 C35 -149.8(8) . .
C28 C29 C36 C21 -93.1(9) . 2
C30 C29 C36 C21 83.9(9) . 2
C34 C35 C36 C29 171.9(9) . .
C34 C35 C36 C21 -64.7(11) . 2
O1 Cd1 C37 O6 -33.2(17) . .
O1W Cd1 C37 O6 -95.8(10) . .
O5 Cd1 C37 O6 -178.4(13) . .
O7 Cd1 C37 O6 87.5(9) 2 .
O3 Cd1 C37 O6 168.7(9) . .
O2 Cd1 C37 O6 -4.8(10) . .
O1 Cd1 C37 O5 145.3(11) . .
O1W Cd1 C37 O5 82.7(9) . .
O7 Cd1 C37 O5 -94.0(9) 2 .
O3 Cd1 C37 O5 -12.8(9) . .
O6 Cd1 C37 O5 178.4(13) . .
O2 Cd1 C37 O5 173.7(8) . .
O1 Cd1 C37 C38 -177(100) . .
O1W Cd1 C37 C38 121(19) . .
O5 Cd1 C37 C38 38(19) . .
O7 Cd1 C37 C38 -56(19) 2 .
O3 Cd1 C37 C38 25(19) . .
O6 Cd1 C37 C38 -144(19) . .
O2 Cd1 C37 C38 -148(19) . .
O6 C37 C38 C39 -39.0(16) . .
O5 C37 C38 C39 140.7(12) . .
Cd1 C37 C38 C39 104(19) . .
C37 C38 C39 C40 -161.5(9) . .
C38 C39 C40 C43 172.6(8) . .
C38 C39 C40 C47 -62.0(11) . 4
C47 C42 C43 C44 -2.0(11) . .
C47 C42 C43 C40 178.7(7) . .
C47 C40 C43 C42 -92.0(8) 4 .
C39 C40 C43 C42 36.2(11) . .
C47 C40 C43 C44 88.6(8) 4 .
C39 C40 C43 C44 -143.1(8) . .
C42 C43 C44 C45 2.5(11) . .
C40 C43 C44 C45 -178.1(7) . .
C42 C43 C44 O16 -177.7(6) . .
C40 C43 C44 O16 1.7(10) . .
O16 C44 C45 C46 178.9(7) . .
C43 C44 C45 C46 -1.3(12) . .
O16 C44 C45 C48 1.9(12) . .
C43 C44 C45 C48 -178.3(8) . .
C44 C45 C46 O15 -176.4(7) . .
C48 C45 C46 O15 0.6(12) . .
C44 C45 C46 C47 -0.5(12) . .
C48 C45 C46 C47 176.5(8) . .
C43 C42 C47 C46 0.3(11) . .
C43 C42 C47 C40 -175.4(7) . 3_545
O15 C46 C47 C42 176.8(7) . .
C45 C46 C47 C42 1.0(12) . .
O15 C46 C47 C40 -7.3(11) . 3_545
C45 C46 C47 C40 176.8(7) . 3_545
O2 C1 O1 Cd1 5.5(13) . .
C2 C1 O1 Cd1 -175.8(8) . .
O1W Cd1 O1 C1 93.1(9) . .
O5 Cd1 O1 C1 139.8(12) . .
O7 Cd1 O1 C1 -87.6(8) 2 .
O3 Cd1 O1 C1 -171.2(8) . .
O6 Cd1 O1 C1 10.0(10) . .
O2 Cd1 O1 C1 -2.9(7) . .
C37 Cd1 O1 C1 30.7(15) . .
O1 C1 O2 Cd1 -4.5(11) . .
C2 C1 O2 Cd1 176.7(10) . .
O1 Cd1 O2 C1 2.7(7) . .
O1W Cd1 O2 C1 -81.0(9) . .
O5 Cd1 O2 C1 -162.2(7) . .
O7 Cd1 O2 C1 106.3(8) 2 .
O3 Cd1 O2 C1 26.0(14) . .
O6 Cd1 O2 C1 -168.8(8) . .
C37 Cd1 O2 C1 -166.7(7) . .
O4 C13 O3 Cd2 4.8(16) . .
C14 C13 O3 Cd2 -176.1(9) . .
O4 C13 O3 Cd1 149.0(15) . .
C14 C13 O3 Cd1 -32(3) . .
Cd2 C13 O3 Cd1 144(2) . .
O4 C13 O3 Cd2' -25.4(19) . .
C14 C13 O3 Cd2' 153.6(10) . .
Cd2 C13 O3 Cd2' -30.3(5) . .
Cd2' Cd2 O3 C13 -126.2(10) . .
O3 Cd2 O3 C13 -126.2(10) 7_556 .
O5 Cd2 O3 C13 177.2(11) . .
O5 Cd2 O3 C13 -71.1(11) 7_556 .
O4 Cd2 O3 C13 -2.6(9) . .
O4 Cd2 O3 C13 115.2(10) 7_556 .
C13 Cd2 O3 C13 121.7(14) 7_556 .
Cd2' Cd2 O3 Cd1 76.8(5) . .
O3 Cd2 O3 Cd1 76.8(5) 7_556 .
O5 Cd2 O3 Cd1 20.3(5) . .
O5 Cd2 O3 Cd1 132.0(5) 7_556 .
O4 Cd2 O3 Cd1 -159.6(9) . .
O4 Cd2 O3 Cd1 -41.8(9) 7_556 .
C13 Cd2 O3 Cd1 -156.9(15) . .
C13 Cd2 O3 Cd1 -35.3(17) 7_556 .
O3 Cd2 O3 Cd2' 0.000(2) 7_556 .
O5 Cd2 O3 Cd2' -56.5(3) . .
O5 Cd2 O3 Cd2' 55.2(3) 7_556 .
O4 Cd2 O3 Cd2' 123.6(5) . .
O4 Cd2 O3 Cd2' -118.6(5) 7_556 .
C13 Cd2 O3 Cd2' 126.2(10) . .
C13 Cd2 O3 Cd2' -112.1(13) 7_556 .
O1 Cd1 O3 C13 28(2) . .
O1W Cd1 O3 C13 115(2) . .
O5 Cd1 O3 C13 -165(2) . .
O7 Cd1 O3 C13 -74(2) 2 .
O6 Cd1 O3 C13 -153.2(18) . .
O2 Cd1 O3 C13 9(3) . .
C37 Cd1 O3 C13 -158.9(19) . .
O1 Cd1 O3 Cd2 171.8(5) . .
O1W Cd1 O3 Cd2 -100.6(7) . .
O5 Cd1 O3 Cd2 -21.1(5) . .
O7 Cd1 O3 Cd2 69.8(6) 2 .
O6 Cd1 O3 Cd2 -9.1(9) . .
O2 Cd1 O3 Cd2 153.2(6) . .
C37 Cd1 O3 Cd2 -14.8(7) . .
O1 Cd1 O3 Cd2' -156.9(5) . .
O1W Cd1 O3 Cd2' -69.4(6) . .
O5 Cd1 O3 Cd2' 10.1(4) . .
O7 Cd1 O3 Cd2' 101.0(5) 2 .
O6 Cd1 O3 Cd2' 22.1(8) . .
O2 Cd1 O3 Cd2' -175.6(6) . .
C37 Cd1 O3 Cd2' 16.4(6) . .
Cd2 Cd2' O3 C13 66.5(13) . .
O5 Cd2' O3 C13 164.8(15) . .
O5 Cd2' O3 C13 -16.0(15) 7_556 .
O3 Cd2' O3 C13 66.5(13) 7_556 .
O5 Cd2' O3 Cd2 98.3(4) . .
O5 Cd2' O3 Cd2 -82.5(4) 7_556 .
O3 Cd2' O3 Cd2 0.0 7_556 .
Cd2 Cd2' O3 Cd1 -109.9(5) . .
O5 Cd2' O3 Cd1 -11.6(5) . .
O5 Cd2' O3 Cd1 167.6(5) 7_556 .
O3 Cd2' O3 Cd1 -109.9(5) 7_556 .
O3 C13 O4 Cd2 -3.9(13) . .
C14 C13 O4 Cd2 177.1(11) . .
Cd2' Cd2 O4 C13 67.4(8) . .
O3 Cd2 O4 C13 174.7(8) 7_556 .
O3 Cd2 O4 C13 2.5(8) . .
O5 Cd2 O4 C13 2.3(11) . .
O5 Cd2 O4 C13 115.1(9) 7_556 .
O4 Cd2 O4 C13 -112.6(8) 7_556 .
C13 Cd2 O4 C13 -150.8(8) 7_556 .
O6 C37 O5 Cd2' -178.5(17) . .
C38 C37 O5 Cd2' 2(3) . .
Cd1 C37 O5 Cd2' 180(2) . .
O6 C37 O5 Cd1 1.6(14) . .
C38 C37 O5 Cd1 -178.1(9) . .
O6 C37 O5 Cd2 114.9(15) . .
C38 C37 O5 Cd2 -65(2) . .
Cd1 C37 O5 Cd2 113.2(16) . .
Cd2 Cd2' O5 C37 -107(2) . .
O5 Cd2' O5 C37 73(2) 7_556 .
O3 Cd2' O5 C37 -167(2) . .
O3 Cd2' O5 C37 -46(2) 7_556 .
Cd2 Cd2' O5 Cd1 73.3(4) . .
O5 Cd2' O5 Cd1 -106.7(4) 7_556 .
O3 Cd2' O5 Cd1 12.8(6) . .
O3 Cd2' O5 Cd1 134.0(6) 7_556 .
O5 Cd2' O5 Cd2 180.0(16) 7_556 .
O3 Cd2' O5 Cd2 -60.5(4) . .
O3 Cd2' O5 Cd2 60.7(4) 7_556 .
O1 Cd1 O5 C37 -141.4(10) . .
O1W Cd1 O5 C37 -94.1(9) . .
O7 Cd1 O5 C37 84.5(8) 2 .
O3 Cd1 O5 C37 166.6(9) . .
O6 Cd1 O5 C37 -0.8(7) . .
O2 Cd1 O5 C37 -9.0(11) . .
O1 Cd1 O5 Cd2' 38.7(15) . .
O1W Cd1 O5 Cd2' 85.9(7) . .
O7 Cd1 O5 Cd2' -95.4(6) 2 .
O3 Cd1 O5 Cd2' -13.4(6) . .
O6 Cd1 O5 Cd2' 179.2(8) . .
O2 Cd1 O5 Cd2' 171.1(5) . .
C37 Cd1 O5 Cd2' -179.9(11) . .
O1 Cd1 O5 Cd2 70.5(13) . .
O1W Cd1 O5 Cd2 117.7(6) . .
O7 Cd1 O5 Cd2 -63.7(5) 2 .
O3 Cd1 O5 Cd2 18.4(5) . .
O6 Cd1 O5 Cd2 -149.0(6) . .
O2 Cd1 O5 Cd2 -157.2(5) . .
C37 Cd1 O5 Cd2 -148.2(10) . .
Cd2' Cd2 O5 C37 132.9(17) . .
O3 Cd2 O5 C37 54.8(17) 7_556 .
O3 Cd2 O5 C37 -131.1(17) . .
O5 Cd2 O5 C37 132.9(17) 7_556 .
O4 Cd2 O5 C37 -131.0(15) . .
O4 Cd2 O5 C37 7.1(16) 7_556 .
C13 Cd2 O5 C37 -129.9(16) . .
C13 Cd2 O5 C37 31.2(16) 7_556 .
O3 Cd2 O5 Cd2' -78.1(4) 7_556 .
O3 Cd2 O5 Cd2' 96.1(5) . .
O5 Cd2 O5 Cd2' 0.0 7_556 .
O4 Cd2 O5 Cd2' 96.2(5) . .
O4 Cd2 O5 Cd2' -125.8(3) 7_556 .
C13 Cd2 O5 Cd2' 97.2(3) . .
C13 Cd2 O5 Cd2' -101.6(3) 7_556 .
Cd2' Cd2 O5 Cd1 -116.2(4) . .
O3 Cd2 O5 Cd1 165.7(4) 7_556 .
O3 Cd2 O5 Cd1 -20.2(5) . .
O5 Cd2 O5 Cd1 -116.2(4) 7_556 .
O4 Cd2 O5 Cd1 -20.0(7) . .
O4 Cd2 O5 Cd1 118.0(5) 7_556 .
C13 Cd2 O5 Cd1 -19.0(5) . .
C13 Cd2 O5 Cd1 142.2(4) 7_556 .
O5 C37 O6 Cd1 -1.6(13) . .
C38 C37 O6 Cd1 178.1(10) . .
O1 Cd1 O6 C37 165.2(7) . .
O1W Cd1 O6 C37 82.6(10) . .
O5 Cd1 O6 C37 0.9(8) . .
O7 Cd1 O6 C37 -90.5(9) 2 .
O3 Cd1 O6 C37 -13.3(11) . .
O2 Cd1 O6 C37 175.6(9) . .
O8 C33 O7 Cd1 172(2) . 2
C34 C33 O7 Cd1 33(4) . 2
O10 C17 O9 C26 -91.7(8) . .
C31 C26 O9 C17 -101.6(9) . .
C27 C26 O9 C17 82.9(9) . .
C19 C18 O10 C17 -83.5(9) . .
C23 C18 O10 C17 101.0(8) . .
O9 C17 O10 C18 92.3(8) . .
C23 C22 O11 C25 -99.9(9) . .
C21 C22 O11 C25 83.4(10) . .
O12 C25 O11 C22 -93.0(9) . .
O11 C25 O12 C30 92.4(9) . 2
O14 C5 O13 C12 -95.6(7) . 3_545
C7 C8 O14 C5 -77.8(9) . .
C9 C8 O14 C5 104.3(8) . .
O13 C5 O14 C8 92.6(7) . .
C47 C46 O15 C41 81.5(9) . 3_545
C45 C46 O15 C41 -102.5(9) . 3_545
O15 C41 O16 C44 92.1(9) 4 .
C45 C44 O16 C41 100.5(9) . .
C43 C44 O16 C41 -79.3(10) . .
O17 C51 N1 C50 -18(3) . .
O17 C51 N1 C49 174(3) . .
