#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:29:14 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179581 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/46/4504623.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_4504623
loop_
_publ_author_name
'Neogi, Subhadip'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Metal−Organic Framework Structures of Cd(II) Built with Two
 Closely Related Podands That Are Further Stabilized by Water Clusters
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              433
_journal_paper_doi               10.1021/cg0503752
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C54 H82 Cd2 N2 O34'
_chemical_formula_sum            'C54 H82 Cd2 N2 O34'
_chemical_formula_weight         1528.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.36(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7519(13)
_cell_length_b                   18.5679(14)
_cell_length_c                   21.6105(16)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.04
_cell_volume                     6416(4)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42366
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9348
_exptl_absorpt_correction_T_min  0.9078
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular parallelepiped'
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         15751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+6.3301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                14339
_reflns_number_total             15751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0503752si20051121_123701.cif
_cod_data_source_block           {[Cd2(mtaH)2.(H2O)2].14H2O}n_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '100(1)K' was changed to
'100.0(10)' - the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '100(1)K' was
changed to '100.0(10)' - the value should be numeric and without a
unit designator.

'_symmetry_cell_setting' value 'Monoclinic' changed
to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6415.8(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4504623
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cd1 Cd 0.441140(9) -0.264868(8) 0.190053(7) 0.01719(5) Uani 1 1 d .
Cd2 Cd 0.956103(9) 0.221661(8) 0.166408(7) 0.01555(4) Uani 1 1 d .
O1 O 0.78187(10) 0.02432(8) 0.39242(7) 0.0197(3) Uani 1 1 d .
O2 O 0.93711(10) 0.09496(8) 0.18082(7) 0.0219(3) Uani 1 1 d .
O3 O 0.89253(9) 0.17357(8) 0.23918(7) 0.0189(3) Uani 1 1 d .
O4 O 0.73183(9) -0.10964(8) 0.49772(7) 0.0199(3) Uani 1 1 d .
O5 O 0.57091(10) -0.28799(9) 0.25895(8) 0.0224(3) Uani 1 1 d .
O6 O 0.50787(9) -0.19857(8) 0.29305(7) 0.0201(3) Uani 1 1 d .
O7 O 0.92376(9) -0.02155(8) 0.54398(7) 0.0175(3) Uani 1 1 d .
O8 O 1.02377(10) -0.28727(8) 0.43464(7) 0.0205(3) Uani 1 1 d .
O9 O 1.02156(9) -0.17858(8) 0.39294(7) 0.0185(3) Uani 1 1 d .
O10 O 0.27286(9) -0.50395(8) 0.38399(7) 0.0191(3) Uani 1 1 d .
O11 O 0.43635(11) -0.40731(9) 0.18410(8) 0.0275(4) Uani 1 1 d .
O12 O 0.37421(10) -0.33867(8) 0.23936(8) 0.0227(3) Uani 1 1 d .
O13 O 0.24338(9) -0.64236(8) 0.47575(7) 0.0210(3) Uani 1 1 d .
O14 O 0.09980(10) -0.80528(9) 0.22481(8) 0.0274(4) Uani 1 1 d .
O15 O 0.03530(10) -0.71973(8) 0.26158(7) 0.0202(3) Uani 1 1 d .
O16 O 0.42041(9) -0.53946(8) 0.53393(7) 0.0205(3) Uani 1 1 d .
O17 O 0.41775(11) -0.26933(8) 0.07860(8) 0.0244(3) Uani 1 1 d .
O18 O 0.47892(10) -0.17140(9) 0.12871(7) 0.0254(3) Uani 1 1 d .
N1 N 0.76499(10) 0.03596(9) 0.51213(8) 0.0151(3) Uani 1 1 d .
N2 N 0.25921(11) -0.49899(9) 0.50557(8) 0.0174(3) Uani 1 1 d .
C1 C 0.72529(13) 0.09034(11) 0.46036(10) 0.0183(4) Uani 1 1 d .
H1A H 0.7225 0.1368 0.4801 0.022 Uiso 1 1 calc R
H1B H 0.6687 0.0754 0.4373 0.022 Uiso 1 1 calc R
C2 C 0.77626(13) 0.09660(11) 0.41349(10) 0.0183(4) Uani 1 1 d .
H2A H 0.7485 0.1274 0.3772 0.022 Uiso 1 1 calc R
H2B H 0.8314 0.1160 0.4349 0.022 Uiso 1 1 calc R
C3 C 0.82307(12) 0.01257(11) 0.34681(9) 0.0166(4) Uani 1 1 d .
C4 C 0.83921(14) -0.05880(12) 0.33624(10) 0.0207(4) Uani 1 1 d .
H4 H 0.8236 -0.0951 0.3599 0.025 Uiso 1 1 calc R
C5 C 0.87866(14) -0.07587(12) 0.29019(11) 0.0227(4) Uani 1 1 d .
H5 H 0.8906 -0.1237 0.2837 0.027 Uiso 1 1 calc R
C6 C 0.90053(13) -0.02185(12) 0.25370(10) 0.0201(4) Uani 1 1 d .
H6 H 0.9260 -0.0334 0.2222 0.024 Uiso 1 1 calc R
C7 C 0.88399(12) 0.04945(11) 0.26460(10) 0.0166(4) Uani 1 1 d .
C8 C 0.84611(12) 0.06712(11) 0.31205(9) 0.0162(4) Uani 1 1 d .
H8 H 0.8365 0.1150 0.3202 0.019 Uiso 1 1 calc R
C9 C 0.90599(12) 0.10895(11) 0.22602(10) 0.0166(4) Uani 1 1 d .
C10 C 0.70079(13) -0.00021(11) 0.53807(10) 0.0185(4) Uani 1 1 d .
H10A H 0.7271 -0.0176 0.5818 0.022 Uiso 1 1 calc R
H10B H 0.6575 0.0339 0.5394 0.022 Uiso 1 1 calc R
C11 C 0.66314(13) -0.06239(12) 0.49403(11) 0.0204(4) Uani 1 1 d .
H11A H 0.6207 -0.0865 0.5088 0.025 Uiso 1 1 calc R
H11B H 0.6380 -0.0459 0.4499 0.025 Uiso 1 1 calc R
C12 C 0.72238(13) -0.16218(11) 0.45106(10) 0.0172(4) Uani 1 1 d .
C13 C 0.79352(13) -0.20341(11) 0.45629(11) 0.0192(4) Uani 1 1 d .
H13 H 0.8412 -0.1970 0.4913 0.023 Uiso 1 1 calc R
C14 C 0.79288(14) -0.25397(12) 0.40906(11) 0.0220(4) Uani 1 1 d .
H14 H 0.8409 -0.2804 0.4116 0.026 Uiso 1 1 calc R
C15 C 0.72058(14) -0.26534(12) 0.35770(11) 0.0213(4) Uani 1 1 d .
H15 H 0.7206 -0.2987 0.3256 0.026 Uiso 1 1 calc R
C16 C 0.64853(13) -0.22662(11) 0.35458(10) 0.0179(4) Uani 1 1 d .
C17 C 0.64896(13) -0.17420(11) 0.40134(10) 0.0178(4) Uani 1 1 d .
H17 H 0.6009 -0.1479 0.3991 0.021 Uiso 1 1 calc R
C18 C 0.57023(13) -0.23829(11) 0.29933(10) 0.0184(4) Uani 1 1 d .
C19 C 0.83695(13) 0.06745(11) 0.56472(10) 0.0174(4) Uani 1 1 d .
H19A H 0.8162 0.0907 0.5971 0.021 Uiso 1 1 calc R
H19B H 0.8653 0.1034 0.5464 0.021 Uiso 1 1 calc R
C20 C 0.89718(13) 0.00831(11) 0.59580(10) 0.0181(4) Uani 1 1 d .
H20A H 0.9444 0.0275 0.6295 0.022 Uiso 1 1 calc R
H20B H 0.8697 -0.0280 0.6146 0.022 Uiso 1 1 calc R
C21 C 0.95762(12) -0.08961(11) 0.55157(10) 0.0150(4) Uani 1 1 d .
C22 C 0.97133(12) -0.13085(11) 0.60731(10) 0.0170(4) Uani 1 1 d .
H22 H 0.9602 -0.1120 0.6437 0.020 Uiso 1 1 calc R
C23 C 1.00185(13) -0.20053(12) 0.60828(10) 0.0193(4) Uani 1 1 d .
H23 H 1.0118 -0.2281 0.6458 0.023 Uiso 1 1 calc R
C24 C 1.01763(13) -0.22949(11) 0.55389(10) 0.0180(4) Uani 1 1 d .
H24 H 1.0367 -0.2766 0.5546 0.022 Uiso 1 1 calc R
C25 C 1.00480(12) -0.18771(11) 0.49831(9) 0.0147(4) Uani 1 1 d .
C26 C 0.97617(12) -0.11708(11) 0.49740(10) 0.0150(4) Uani 1 1 d .
H26 H 0.9695 -0.0885 0.4609 0.018 Uiso 1 1 calc R
C27 C 1.01764(12) -0.21930(11) 0.43824(10) 0.0157(4) Uani 1 1 d .
C28 C 0.21613(13) -0.44374(11) 0.45566(10) 0.0196(4) Uani 1 1 d .
H28A H 0.2116 -0.3985 0.4767 0.024 Uiso 1 1 calc R
H28B H 0.1602 -0.4600 0.4324 0.024 Uiso 1 1 calc R
C29 C 0.26689(14) -0.43340(11) 0.40888(10) 0.0184(4) Uani 1 1 d .
H29A H 0.2389 -0.4006 0.3742 0.022 Uiso 1 1 calc R
H29B H 0.3219 -0.4144 0.4311 0.022 Uiso 1 1 calc R
C30 C 0.31257(12) -0.51066(11) 0.33702(10) 0.0162(4) Uani 1 1 d .
C31 C 0.32732(14) -0.58062(12) 0.32019(11) 0.0212(4) Uani 1 1 d .
H31 H 0.3121 -0.6196 0.3413 0.025 Uiso 1 1 calc R
C32 C 0.36476(15) -0.59195(12) 0.27195(11) 0.0239(4) Uani 1 1 d .
H32 H 0.3745 -0.6387 0.2607 0.029 Uiso 1 1 calc R
C33 C 0.38799(13) -0.53413(12) 0.24013(10) 0.0210(4) Uani 1 1 d .
H33 H 0.4127 -0.5421 0.2075 0.025 Uiso 1 1 calc R
C34 C 0.37388(12) -0.46435(11) 0.25755(10) 0.0173(4) Uani 1 1 d .
C35 C 0.33615(13) -0.45250(11) 0.30628(10) 0.0169(4) Uani 1 1 d .
H35 H 0.3269 -0.4058 0.3180 0.020 Uiso 1 1 calc R
C36 C 0.39700(13) -0.40061(12) 0.22413(10) 0.0198(4) Uani 1 1 d .
C37 C 0.19792(14) -0.54611(12) 0.52539(11) 0.0219(4) Uani 1 1 d .
H37A H 0.1506 -0.5178 0.5284 0.026 Uiso 1 1 calc R
H37B H 0.2245 -0.5676 0.5674 0.026 Uiso 1 1 calc R
C38 C 0.16901(14) -0.60417(12) 0.47463(11) 0.0227(4) Uani 1 1 d .
H38A H 0.1290 -0.6359 0.4853 0.027 Uiso 1 1 calc R
H38B H 0.1432 -0.5832 0.4322 0.027 Uiso 1 1 calc R
C39 C 0.23969(13) -0.69104(11) 0.42691(10) 0.0190(4) Uani 1 1 d .
C40 C 0.31209(14) -0.73098(11) 0.43405(11) 0.0204(4) Uani 1 1 d .
H40 H 0.3577 -0.7255 0.4709 0.024 Uiso 1 1 calc R
C41 C 0.31587(15) -0.77906(12) 0.38580(12) 0.0244(5) Uani 1 1 d .
H41 H 0.3645 -0.8053 0.3900 0.029 Uiso 1 1 calc R
C42 C 0.24725(15) -0.78814(13) 0.33115(11) 0.0244(5) Uani 1 1 d .
H42 H 0.2501 -0.8202 0.2988 0.029 Uiso 1 1 calc R
C43 C 0.17426(14) -0.74915(12) 0.32496(10) 0.0200(4) Uani 1 1 d .
C44 C 0.17024(13) -0.70027(11) 0.37314(10) 0.0189(4) Uani 1 1 d .
H44 H 0.1216 -0.6742 0.3692 0.023 Uiso 1 1 calc R
C45 C 0.09882(14) -0.75866(12) 0.26696(11) 0.0205(4) Uani 1 1 d .
C46 C 0.32428(13) -0.46566(12) 0.56225(10) 0.0212(4) Uani 1 1 d .
H46A H 0.2992 -0.4524 0.5957 0.025 Uiso 1 1 calc R
H46B H 0.3467 -0.4225 0.5484 0.025 Uiso 1 1 calc R
C47 C 0.39349(14) -0.51952(13) 0.58862(10) 0.0233(4) Uani 1 1 d .
H47A H 0.4391 -0.4980 0.6223 0.028 Uiso 1 1 calc R
H47B H 0.3730 -0.5612 0.6063 0.028 Uiso 1 1 calc R
C48 C 0.47090(12) -0.59912(11) 0.53978(10) 0.0170(4) Uani 1 1 d .
C49 C 0.50386(13) -0.63706(11) 0.59734(10) 0.0188(4) Uani 1 1 d .
H49 H 0.4922 -0.6228 0.6350 0.023 Uiso 1 1 calc R
C50 C 0.55434(14) -0.69646(12) 0.59783(10) 0.0207(4) Uani 1 1 d .
H50 H 0.5773 -0.7215 0.6363 0.025 Uiso 1 1 calc R
C51 C 0.57108(13) -0.71907(11) 0.54197(10) 0.0187(4) Uani 1 1 d .
H51 H 0.6052 -0.7588 0.5429 0.022 Uiso 1 1 calc R
C52 C 0.53610(12) -0.68135(11) 0.48389(10) 0.0164(4) Uani 1 1 d .
C53 C 0.48714(12) -0.62084(11) 0.48316(10) 0.0170(4) Uani 1 1 d .
H53 H 0.4653 -0.5950 0.4450 0.020 Uiso 1 1 calc R
C54 C 0.45299(13) -0.20819(11) 0.07866(10) 0.0177(4) Uani 1 1 d .
OW1 O 0.32389(11) -0.19090(10) 0.17027(9) 0.0278(4) Uani 1 1 d .
OW2 O 0.75466(10) 0.24118(9) 0.25056(9) 0.0293(4) Uani 1 1 d .
H1W2 H 0.7171 0.2064 0.2500 0.035 Uiso 1 1 d .
H2W2 H 0.7993 0.2211 0.2507 0.035 Uiso 1 1 d .
OW3 O 0.72202(11) 0.33884(10) 0.15126(9) 0.0301(4) Uani 1 1 d .
OW4 O 0.44382(10) -0.11962(10) 0.38394(8) 0.0246(3) Uani 1 1 d .
OW5 O 0.57198(19) -0.47425(12) 0.12422(11) 0.0605(7) Uani 1 1 d .
H1W5 H 0.5299 -0.4488 0.0926 0.073 Uiso 1 1 d .
H2W5 H 0.5915 -0.4553 0.1663 0.073 Uiso 1 1 d .
OW6 O 0.64141(13) -0.42686(11) 0.26586(16) 0.0647(8) Uani 1 1 d .
H1W6 H 0.6978 -0.4218 0.2785 0.078 Uiso 1 1 d .
H2W6 H 0.6159 -0.3856 0.2646 0.078 Uiso 1 1 d .
OW7 O 0.39887(12) -0.06869(10) 0.22556(10) 0.0381(4) Uani 1 1 d .
H1W7 H 0.3964 -0.0234 0.2325 0.046 Uiso 1 1 d .
H2W7 H 0.4518 -0.0795 0.2390 0.046 Uiso 1 1 d .
OW8 O 0.82555(13) 0.04347(11) 0.71239(10) 0.0412(5) Uani 1 1 d .
H1W8 H 0.7757 0.0737 0.6968 0.049 Uiso 1 1 d .
H2W8 H 0.8085 0.0046 0.7366 0.049 Uiso 1 1 d .
OW9 O 0.81762(12) -0.42440(11) 0.29959(10) 0.0353(4) Uani 1 1 d .
OW10 O 1.02948(12) 0.00852(10) 0.12831(9) 0.0299(4) Uani 1 1 d .
OW11 O -0.06439(15) -0.62459(10) 0.31035(10) 0.0363(4) Uani 1 1 d .
OW12 O 0.15177(12) -0.11627(10) 0.08674(10) 0.0313(4) Uani 1 1 d .
OW13 O 1.00819(12) -0.41750(10) 0.48936(9) 0.0284(4) Uani 1 1 d .
OW14 O 0.77520(12) 0.22992(10) -0.03186(9) 0.0281(4) Uani 1 1 d .
OW15 O 0.81390(10) 0.23534(9) 0.10265(8) 0.0227(3) Uani 1 1 d .
1W15 H 0.8021 0.2371 0.0627 0.027 Uiso 1 1 d .
2W15 H 0.7802 0.2654 0.1096 0.027 Uiso 1 1 d .
OW16 O 0.4710 -0.3891 0.0222 0.030 Uani 1 1 d .
1W16 H 0.4662 -0.3816 -0.0174 0.036 Uiso 1 1 d .
2W16 H 0.4533 -0.3509 0.0331 0.036 Uiso 1 1 d .
H1W1 H 0.3400(19) -0.1500(18) 0.1851(15) 0.036 Uiso 1 1 d .
H2W1 H 0.292(2) -0.2036(18) 0.1871(16) 0.036 Uiso 1 1 d .
H1W3 H 0.672(2) 0.3468(17) 0.1380(15) 0.036 Uiso 1 1 d .
H2W3 H 0.7298(19) 0.3089(17) 0.1832(16) 0.036 Uiso 1 1 d .
H1W4 H 0.4419(19) -0.0763(18) 0.3764(15) 0.036 Uiso 1 1 d .
H2W4 H 0.4608(19) -0.1412(17) 0.3574(15) 0.036 Uiso 1 1 d .
H1W9 H 0.858(2) -0.4429(17) 0.3251(16) 0.036 Uiso 1 1 d .
H2W9 H 0.8415(19) -0.3832(18) 0.2944(15) 0.036 Uiso 1 1 d .
1W10 H 1.0046(19) 0.0355(17) 0.1497(15) 0.036 Uiso 1 1 d .
2W10 H 1.0273(19) -0.0328(18) 0.1381(15) 0.036 Uiso 1 1 d .
1W11 H -0.0974(19) -0.6035(17) 0.2732(16) 0.036 Uiso 1 1 d .
2W11 H -0.017(2) -0.6307(18) 0.3164(16) 0.036 Uiso 1 1 d .
1W12 H 0.1392(19) -0.1223(17) 0.1213(16) 0.036 Uiso 1 1 d .
2W12 H 0.107(2) -0.1007(17) 0.0605(16) 0.036 Uiso 1 1 d .
1W13 H 0.9975(19) -0.4472(18) 0.4595(16) 0.036 Uiso 1 1 d .
2W13 H 1.0076(19) -0.3778(18) 0.4724(15) 0.036 Uiso 1 1 d .
1W14 H 0.800(2) 0.2020(18) -0.0482(15) 0.036 Uiso 1 1 d .
2W14 H 0.725(2) 0.2284(16) -0.0571(16) 0.036 Uiso 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'
Cd Cd -0.8075 1.2024 '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
O12 Cd1 O5 95.14(6) . .
O12 Cd1 O17 121.30(6) . .
O5 Cd1 O17 120.23(6) . .
O12 Cd1 OW1 86.18(6) . .
O5 Cd1 OW1 144.94(6) . .
O17 Cd1 OW1 87.63(6) . .
O12 Cd1 O18 165.44(6) . .
O5 Cd1 O18 98.10(6) . .
O17 Cd1 O18 55.91(5) . .
OW1 Cd1 O18 79.50(6) . .
O12 Cd1 O6 91.84(5) . .
O5 Cd1 O6 54.87(5) . .
O17 Cd1 O6 146.50(5) . .
OW1 Cd1 O6 90.09(6) . .
O18 Cd1 O6 90.82(5) . .
O12 Cd1 O11 52.97(5) . .
O5 Cd1 O11 81.53(6) . .
O17 Cd1 O11 85.46(5) . .
OW1 Cd1 O11 124.63(6) . .
O18 Cd1 O11 135.25(5) . .
O6 Cd1 O11 122.33(5) . .
O12 Cd1 C54 148.16(6) . .
O5 Cd1 C54 110.36(6) . .
O17 Cd1 C54 28.40(6) . .
OW1 Cd1 C54 83.59(6) . .
O18 Cd1 C54 27.53(6) . .
O6 Cd1 C54 118.18(6) . .
O11 Cd1 C54 110.91(6) . .
O12 Cd1 C18 94.54(6) . .
O5 Cd1 C18 27.61(6) . .
O17 Cd1 C18 138.45(6) . .
OW1 Cd1 C18 117.34(7) . .
O18 Cd1 C18 94.38(6) . .
O6 Cd1 C18 27.27(6) . .
O11 Cd1 C18 103.14(6) . .
C54 Cd1 C18 116.93(6) . .
O8 Cd2 O3 146.77(5) 2_755 .
O8 Cd2 O9 56.53(5) 2_755 2_755
O3 Cd2 O9 148.56(5) . 2_755
O8 Cd2 O15 130.91(5) 2_755 1_665
O3 Cd2 O15 80.74(5) . 1_665
O9 Cd2 O15 88.42(5) 2_755 1_665
O8 Cd2 OW15 82.17(6) 2_755 .
O3 Cd2 OW15 81.46(5) . .
O9 Cd2 OW15 83.95(5) 2_755 .
O15 Cd2 OW15 131.39(5) 1_665 .
O8 Cd2 O2 96.56(5) 2_755 .
O3 Cd2 O2 55.39(5) . .
O9 Cd2 O2 153.06(5) 2_755 .
O15 Cd2 O2 113.61(5) 1_665 .
OW15 Cd2 O2 91.78(5) . .
O8 Cd2 O14 94.32(6) 2_755 1_665
O3 Cd2 O14 98.82(6) . 1_665
O9 Cd2 O14 98.78(6) 2_755 1_665
O15 Cd2 O14 54.90(5) 1_665 1_665
OW15 Cd2 O14 173.43(5) . 1_665
O2 Cd2 O14 83.08(6) . 1_665
O8 Cd2 C27 28.46(6) 2_755 2_755
O3 Cd2 C27 163.12(6) . 2_755
O9 Cd2 C27 28.07(6) 2_755 2_755
O15 Cd2 C27 111.00(6) 1_665 2_755
OW15 Cd2 C27 81.67(6) . 2_755
O2 Cd2 C27 125.00(6) . 2_755
O14 Cd2 C27 97.91(6) 1_665 2_755
O8 Cd2 C9 123.02(6) 2_755 .
O3 Cd2 C9 27.76(6) . .
O9 Cd2 C9 171.59(5) 2_755 .
O15 Cd2 C9 96.60(6) 1_665 .
OW15 Cd2 C9 87.67(6) . .
O2 Cd2 C9 27.71(6) . .
O14 Cd2 C9 89.63(6) 1_665 .
C27 Cd2 C9 150.61(6) 2_755 .
O8 Cd2 C45 114.89(6) 2_755 1_665
O3 Cd2 C45 88.97(6) . 1_665
O9 Cd2 C45 94.86(6) 2_755 1_665
O15 Cd2 C45 27.46(6) 1_665 1_665
OW15 Cd2 C45 158.71(6) . 1_665
O2 Cd2 C45 98.39(6) . 1_665
O14 Cd2 C45 27.46(6) 1_665 1_665
C27 Cd2 C45 107.04(6) 2_755 1_665
C9 Cd2 C45 92.68(6) . 1_665
C3 O1 C2 118.08(16) . .
C9 O2 Cd2 90.00(13) . .
C9 O3 Cd2 93.65(12) . .
C12 O4 C11 118.60(16) . .
C18 O5 Cd1 96.29(13) . .
C18 O6 Cd1 86.75(12) . .
C21 O7 C20 118.37(16) . .
C27 O8 Cd2 91.37(12) . 2_745
C27 O9 Cd2 90.27(12) . 2_745
C30 O10 C29 117.63(16) . .
C36 O11 Cd1 83.16(14) . .
C36 O12 Cd1 101.38(13) . .
C39 O13 C38 118.27(17) . .
C45 O14 Cd2 90.55(13) . 1_445
C45 O15 Cd2 93.19(13) . 1_445
C48 O16 C47 117.88(17) . .
C54 O17 Cd1 91.84(12) . .
C54 O18 Cd1 90.12(13) . .
C19 N1 C1 112.13(16) . .
C19 N1 C10 113.00(16) . .
C1 N1 C10 111.61(15) . .
C37 N2 C28 112.19(16) . .
C37 N2 C46 113.36(17) . .
C28 N2 C46 112.18(16) . .
N1 C1 C2 109.69(16) . .
O1 C2 C1 104.19(16) . .
O1 C3 C8 123.56(19) . .
O1 C3 C4 115.67(18) . .
C8 C3 C4 120.76(19) . .
C3 C4 C5 119.7(2) . .
C4 C5 C6 120.3(2) . .
C7 C6 C5 119.5(2) . .
C6 C7 C8 120.43(19) . .
C6 C7 C9 121.05(18) . .
C8 C7 C9 118.52(19) . .
C3 C8 C7 119.24(19) . .
O2 C9 O3 120.64(19) . .
O2 C9 C7 120.41(19) . .
O3 C9 C7 118.95(18) . .
O2 C9 Cd2 62.29(11) . .
O3 C9 Cd2 58.59(10) . .
C7 C9 Cd2 174.64(14) . .
C11 C10 N1 108.41(16) . .
O4 C11 C10 104.84(16) . .
O4 C12 C17 124.19(19) . .
O4 C12 C13 114.91(18) . .
C17 C12 C13 120.89(19) . .
C14 C13 C12 119.65(19) . .
C13 C14 C15 120.3(2) . .
C16 C15 C14 119.8(2) . .
C15 C16 C17 120.5(2) . .
C15 C16 C18 120.25(19) . .
C17 C16 C18 119.24(19) . .
C12 C17 C16 118.84(19) . .
O6 C18 O5 122.0(2) . .
O6 C18 C16 120.21(19) . .
O5 C18 C16 117.72(19) . .
O6 C18 Cd1 65.97(11) . .
O5 C18 Cd1 56.11(11) . .
C16 C18 Cd1 172.70(15) . .
N1 C19 C20 109.40(16) . .
O7 C20 C19 104.84(16) . .
O7 C21 C22 124.51(18) . .
O7 C21 C26 115.05(17) . .
C22 C21 C26 120.42(18) . .
C21 C22 C23 119.48(18) . .
C24 C23 C22 120.68(19) . .
C23 C24 C25 119.72(19) . .
C24 C25 C26 120.02(18) . .
C24 C25 C27 120.32(18) . .
C26 C25 C27 119.60(18) . .
C25 C26 C21 119.61(18) . .
O9 C27 O8 121.80(18) . .
O9 C27 C25 119.68(18) . .
O8 C27 C25 118.52(18) . .
O9 C27 Cd2 61.66(10) . 2_745
O8 C27 Cd2 60.17(10) . 2_745
C25 C27 Cd2 178.24(15) . 2_745
N2 C28 C29 108.63(16) . .
O10 C29 C28 104.53(16) . .
O10 C30 C35 123.58(18) . .
O10 C30 C31 116.12(18) . .
C35 C30 C31 120.29(19) . .
C32 C31 C30 119.7(2) . .
C31 C32 C33 120.8(2) . .
C34 C33 C32 119.4(2) . .
C33 C34 C35 120.2(2) . .
C33 C34 C36 121.16(19) . .
C35 C34 C36 118.65(19) . .
C30 C35 C34 119.74(19) . .
O11 C36 O12 121.9(2) . .
O11 C36 C34 121.7(2) . .
O12 C36 C34 116.41(18) . .
N2 C37 C38 107.83(17) . .
O13 C38 C37 104.65(17) . .
O13 C39 C44 123.9(2) . .
O13 C39 C40 115.27(19) . .
C44 C39 C40 120.8(2) . .
C41 C40 C39 119.6(2) . .
C40 C41 C42 120.3(2) . .
C41 C42 C43 119.9(2) . .
C42 C43 C44 120.1(2) . .
C42 C43 C45 121.0(2) . .
C44 C43 C45 118.9(2) . .
C39 C44 C43 119.3(2) . .
O14 C45 O15 121.3(2) . .
O14 C45 C43 119.7(2) . .
O15 C45 C43 119.07(19) . .
O14 C45 Cd2 61.99(12) . 1_445
O15 C45 Cd2 59.34(11) . 1_445
C43 C45 Cd2 176.50(15) . 1_445
N2 C46 C47 108.83(17) . .
O16 C47 C46 104.77(17) . .
O16 C48 C53 115.39(18) . .
O16 C48 C49 123.95(18) . .
C53 C48 C49 120.66(19) . .
C50 C49 C48 119.17(19) . .
C51 C50 C49 121.1(2) . .
C50 C51 C52 119.3(2) . .
C53 C52 C51 120.10(19) . .
C53 C52 C54 119.23(18) . 2_645
C51 C52 C54 120.58(19) . 2_645
C52 C53 C48 119.66(19) . .
O18 C54 O17 122.01(19) . .
O18 C54 C52 119.74(19) . 2_655
O17 C54 C52 118.25(19) . 2_655
O18 C54 Cd1 62.35(11) . .
O17 C54 Cd1 59.76(11) . .
C52 C54 Cd1 175.56(15) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O12 2.2323(15) .
Cd1 O5 2.2794(16) .
Cd1 O17 2.3235(16) .
Cd1 OW1 2.3294(17) .
Cd1 O18 2.3812(16) .
Cd1 O6 2.4970(15) .
Cd1 O11 2.6479(18) .
Cd1 C54 2.688(2) .
Cd1 C18 2.729(2) .
Cd2 O8 2.3127(15) 2_755
Cd2 O3 2.3247(14) .
Cd2 O9 2.3457(15) 2_755
Cd2 O15 2.3551(15) 1_665
Cd2 OW15 2.3832(16) .
Cd2 O2 2.4066(16) .
Cd2 O14 2.4135(16) 1_665
Cd2 C27 2.665(2) 2_755
Cd2 C9 2.718(2) .
Cd2 C45 2.733(2) 1_665
O1 C3 1.379(2) .
O1 C2 1.429(2) .
O2 C9 1.264(2) .
O3 C9 1.269(3) .
O4 C12 1.378(2) .
O4 C11 1.430(3) .
O5 C18 1.272(3) .
O6 C18 1.253(3) .
O7 C21 1.375(2) .
O7 C20 1.434(2) .
O8 C27 1.271(2) .
O8 Cd2 2.3127(15) 2_745
O9 C27 1.254(2) .
O9 Cd2 2.3457(14) 2_745
O10 C30 1.375(2) .
O10 C29 1.431(2) .
O11 C36 1.240(3) .
O12 C36 1.285(3) .
O13 C39 1.377(3) .
O13 C38 1.427(3) .
O14 C45 1.260(3) .
O14 Cd2 2.4135(16) 1_445
O15 C45 1.263(3) .
O15 Cd2 2.3551(15) 1_445
O16 C48 1.376(2) .
O16 C47 1.434(3) .
O17 C54 1.279(3) .
O18 C54 1.243(3) .
N1 C19 1.506(2) .
N1 C1 1.507(3) .
N1 C10 1.511(2) .
N2 C37 1.505(3) .
N2 C28 1.507(3) .
N2 C46 1.508(3) .
C1 C2 1.511(3) .
C3 C8 1.383(3) .
C3 C4 1.385(3) .
C4 C5 1.385(3) .
C5 C6 1.391(3) .
C6 C7 1.387(3) .
C7 C8 1.396(3) .
C7 C9 1.495(3) .
C10 C11 1.510(3) .
C12 C17 1.389(3) .
C12 C13 1.392(3) .
C13 C14 1.384(3) .
C14 C15 1.393(3) .
C15 C16 1.389(3) .
C16 C17 1.402(3) .
C16 C18 1.503(3) .
C19 C20 1.507(3) .
C21 C22 1.387(3) .
C21 C26 1.394(3) .
C22 C23 1.389(3) .
C23 C24 1.388(3) .
C24 C25 1.391(3) .
C25 C26 1.394(3) .
C25 C27 1.497(3) .
C27 Cd2 2.665(2) 2_745
C28 C29 1.515(3) .
C30 C35 1.385(3) .
C30 C31 1.391(3) .
C31 C32 1.384(3) .
C32 C33 1.392(3) .
C33 C34 1.389(3) .
C34 C35 1.398(3) .
C34 C36 1.496(3) .
C37 C38 1.511(3) .
C39 C44 1.388(3) .
C39 C40 1.390(3) .
C40 C41 1.388(3) .
C41 C42 1.391(3) .
C42 C43 1.393(3) .
C43 C44 1.398(3) .
C43 C45 1.501(3) .
C45 Cd2 2.733(2) 1_445
C46 C47 1.508(3) .
C48 C53 1.390(3) .
C48 C49 1.392(3) .
C49 C50 1.388(3) .
C50 C51 1.384(3) .
C51 C52 1.404(3) .
C52 C53 1.388(3) .
C52 C54 1.502(3) 2_645
C54 C52 1.502(3) 2_655
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
O8 Cd2 O2 C9 -163.88(12) 2_755 .
O3 Cd2 O2 C9 -3.21(11) . .
O9 Cd2 O2 C9 -161.69(12) 2_755 .
O15 Cd2 O2 C9 55.80(13) 1_665 .
OW15 Cd2 O2 C9 -81.56(12) . .
O14 Cd2 O2 C9 102.54(12) 1_665 .
C27 Cd2 O2 C9 -162.63(11) 2_755 .
C45 Cd2 O2 C9 79.68(12) 1_665 .
O8 Cd2 O3 C9 40.08(17) 2_755 .
O9 Cd2 O3 C9 164.63(11) 2_755 .
O15 Cd2 O3 C9 -124.05(12) 1_665 .
OW15 Cd2 O3 C9 101.36(12) . .
O2 Cd2 O3 C9 3.21(11) . .
O14 Cd2 O3 C9 -72.00(12) 1_665 .
C27 Cd2 O3 C9 100.4(2) 2_755 .
C45 Cd2 O3 C9 -97.72(12) 1_665 .
O12 Cd1 O5 C18 -89.97(13) . .
O17 Cd1 O5 C18 139.02(12) . .
OW1 Cd1 O5 C18 0.70(19) . .
O18 Cd1 O5 C18 83.93(13) . .
O6 Cd1 O5 C18 -1.34(11) . .
O11 Cd1 O5 C18 -141.32(13) . .
C54 Cd1 O5 C18 109.44(13) . .
O12 Cd1 O6 C18 96.34(12) . .
O5 Cd1 O6 C18 1.35(12) . .
O17 Cd1 O6 C18 -91.64(15) . .
OW1 Cd1 O6 C18 -177.48(12) . .
O18 Cd1 O6 C18 -97.98(12) . .
O11 Cd1 O6 C18 50.18(13) . .
C54 Cd1 O6 C18 -94.71(13) . .
O12 Cd1 O11 C36 -4.41(12) . .
O5 Cd1 O11 C36 98.63(13) . .
O17 Cd1 O11 C36 -139.87(13) . .
OW1 Cd1 O11 C36 -55.92(14) . .
O18 Cd1 O11 C36 -168.38(12) . .
O6 Cd1 O11 C36 60.15(14) . .
C54 Cd1 O11 C36 -152.73(12) . .
C18 Cd1 O11 C36 81.33(13) . .
O5 Cd1 O12 C36 -71.04(13) . .
O17 Cd1 O12 C36 59.22(14) . .
OW1 Cd1 O12 C36 144.10(13) . .
O18 Cd1 O12 C36 133.7(2) . .
O6 Cd1 O12 C36 -125.93(13) . .
O11 Cd1 O12 C36 4.31(12) . .
C54 Cd1 O12 C36 72.74(17) . .
C18 Cd1 O12 C36 -98.74(13) . .
O12 Cd1 O17 C54 164.96(12) . .
O5 Cd1 O17 C54 -76.64(14) . .
OW1 Cd1 O17 C54 80.89(13) . .
O18 Cd1 O17 C54 1.97(12) . .
O6 Cd1 O17 C54 -5.69(18) . .
O11 Cd1 O17 C54 -154.09(13) . .
C18 Cd1 O17 C54 -49.37(16) . .
O12 Cd1 O18 C54 -85.7(3) . .
O5 Cd1 O18 C54 119.15(13) . .
O17 Cd1 O18 C54 -2.03(12) . .
OW1 Cd1 O18 C54 -96.31(13) . .
O6 Cd1 O18 C54 173.75(13) . .
O11 Cd1 O18 C54 33.03(16) . .
C18 Cd1 O18 C54 146.67(13) . .
C19 N1 C1 C2 81.0(2) . .
C10 N1 C1 C2 -151.04(17) . .
C3 O1 C2 C1 177.83(16) . .
N1 C1 C2 O1 54.4(2) . .
C2 O1 C3 C8 -11.9(3) . .
C2 O1 C3 C4 169.41(18) . .
O1 C3 C4 C5 178.52(19) . .
C8 C3 C4 C5 -0.2(3) . .
C3 C4 C5 C6 -1.3(3) . .
C4 C5 C6 C7 1.2(3) . .
C5 C6 C7 C8 0.4(3) . .
C5 C6 C7 C9 -179.53(19) . .
O1 C3 C8 C7 -176.86(18) . .
C4 C3 C8 C7 1.8(3) . .
C6 C7 C8 C3 -1.8(3) . .
C9 C7 C8 C3 178.06(18) . .
Cd2 O2 C9 O3 5.64(19) . .
Cd2 O2 C9 C7 -174.71(16) . .
Cd2 O3 C9 O2 -5.9(2) . .
Cd2 O3 C9 C7 174.49(15) . .
C6 C7 C9 O2 2.9(3) . .
C8 C7 C9 O2 -177.02(19) . .
C6 C7 C9 O3 -177.47(19) . .
C8 C7 C9 O3 2.6(3) . .
C6 C7 C9 Cd2 -116.1(15) . .
C8 C7 C9 Cd2 64.0(16) . .
O8 Cd2 C9 O2 19.20(14) 2_755 .
O3 Cd2 C9 O2 174.3(2) . .
O9 Cd2 C9 O2 103.3(4) 2_755 .
O15 Cd2 C9 O2 -130.28(12) 1_665 .
OW15 Cd2 C9 O2 98.31(12) . .
O14 Cd2 C9 O2 -75.71(12) 1_665 .
C27 Cd2 C9 O2 29.89(19) 2_755 .
C45 Cd2 C9 O2 -103.00(12) 1_665 .
O8 Cd2 C9 O3 -155.11(11) 2_755 .
O9 Cd2 C9 O3 -71.0(4) 2_755 .
O15 Cd2 C9 O3 55.41(12) 1_665 .
OW15 Cd2 C9 O3 -76.01(12) . .
O2 Cd2 C9 O3 -174.3(2) . .
O14 Cd2 C9 O3 109.98(12) 1_665 .
C27 Cd2 C9 O3 -144.42(13) 2_755 .
C45 Cd2 C9 O3 82.68(12) 1_665 .
O8 Cd2 C9 C7 140.8(15) 2_755 .
O3 Cd2 C9 C7 -64.1(15) . .
O9 Cd2 C9 C7 -135.1(14) 2_755 .
O15 Cd2 C9 C7 -8.7(16) 1_665 .
OW15 Cd2 C9 C7 -140.1(16) . .
O2 Cd2 C9 C7 121.6(16) . .
O14 Cd2 C9 C7 45.9(16) 1_665 .
C27 Cd2 C9 C7 151.5(15) 2_755 .
C45 Cd2 C9 C7 18.6(16) 1_665 .
C19 N1 C10 C11 -147.79(17) . .
C1 N1 C10 C11 84.7(2) . .
C12 O4 C11 C10 -163.94(17) . .
N1 C10 C11 O4 61.5(2) . .
C11 O4 C12 C17 -2.3(3) . .
C11 O4 C12 C13 176.86(18) . .
O4 C12 C13 C14 -175.04(19) . .
C17 C12 C13 C14 4.2(3) . .
C12 C13 C14 C15 -2.2(3) . .
C13 C14 C15 C16 -1.1(3) . .
C14 C15 C16 C17 2.5(3) . .
C14 C15 C16 C18 179.9(2) . .
O4 C12 C17 C16 176.36(18) . .
C13 C12 C17 C16 -2.8(3) . .
C15 C16 C17 C12 -0.6(3) . .
C18 C16 C17 C12 -177.95(18) . .
Cd1 O6 C18 O5 -2.3(2) . .
Cd1 O6 C18 C16 175.63(18) . .
Cd1 O5 C18 O6 2.6(2) . .
Cd1 O5 C18 C16 -175.44(15) . .
C15 C16 C18 O6 -173.0(2) . .
C17 C16 C18 O6 4.4(3) . .
C15 C16 C18 O5 5.0(3) . .
C17 C16 C18 O5 -177.57(19) . .
C15 C16 C18 Cd1 -26.2(13) . .
C17 C16 C18 Cd1 151.2(11) . .
O12 Cd1 C18 O6 -85.21(12) . .
O5 Cd1 C18 O6 -177.6(2) . .
O17 Cd1 C18 O6 123.71(12) . .
OW1 Cd1 C18 O6 2.84(14) . .
O18 Cd1 C18 O6 83.27(12) . .
O11 Cd1 C18 O6 -138.21(11) . .
C54 Cd1 C18 O6 99.82(12) . .
O12 Cd1 C18 O5 92.41(13) . .
O17 Cd1 C18 O5 -58.68(16) . .
OW1 Cd1 C18 O5 -179.55(12) . .
O18 Cd1 C18 O5 -99.12(13) . .
O6 Cd1 C18 O5 177.6(2) . .
O11 Cd1 C18 O5 39.41(13) . .
C54 Cd1 C18 O5 -82.57(14) . .
O12 Cd1 C18 C16 126.0(11) . .
O5 Cd1 C18 C16 33.6(11) . .
O17 Cd1 C18 C16 -25.1(12) . .
OW1 Cd1 C18 C16 -146.0(11) . .
O18 Cd1 C18 C16 -65.5(12) . .
O6 Cd1 C18 C16 -148.8(12) . .
O11 Cd1 C18 C16 73.0(12) . .
C54 Cd1 C18 C16 -49.0(12) . .
C1 N1 C19 C20 -153.63(16) . .
C10 N1 C19 C20 79.2(2) . .
C21 O7 C20 C19 -159.93(16) . .
N1 C19 C20 O7 59.8(2) . .
C20 O7 C21 C22 -2.8(3) . .
C20 O7 C21 C26 175.41(17) . .
O7 C21 C22 C23 176.60(18) . .
C26 C21 C22 C23 -1.6(3) . .
C21 C22 C23 C24 -0.9(3) . .
C22 C23 C24 C25 1.7(3) . .
C23 C24 C25 C26 0.0(3) . .
C23 C24 C25 C27 -177.09(19) . .
C24 C25 C26 C21 -2.3(3) . .
C27 C25 C26 C21 174.72(17) . .
O7 C21 C26 C25 -175.17(17) . .
C22 C21 C26 C25 3.2(3) . .
Cd2 O9 C27 O8 -1.8(2) 2_745 .
Cd2 O9 C27 C25 178.69(16) 2_745 .
Cd2 O8 C27 O9 1.8(2) 2_745 .
Cd2 O8 C27 C25 -178.66(15) 2_745 .
C24 C25 C27 O9 -166.52(19) . .
C26 C25 C27 O9 16.4(3) . .
C24 C25 C27 O8 13.9(3) . .
C26 C25 C27 O8 -163.16(18) . .
C24 C25 C27 Cd2 -27(5) . 2_745
C26 C25 C27 Cd2 155(5) . 2_745
C37 N2 C28 C29 -143.94(17) . .
C46 N2 C28 C29 87.1(2) . .
C30 O10 C29 C28 176.66(17) . .
N2 C28 C29 O10 56.5(2) . .
C29 O10 C30 C35 -9.5(3) . .
C29 O10 C30 C31 171.61(18) . .
O10 C30 C31 C32 178.1(2) . .
C35 C30 C31 C32 -0.8(3) . .
C30 C31 C32 C33 0.1(3) . .
C31 C32 C33 C34 0.5(3) . .
C32 C33 C34 C35 -0.4(3) . .
C32 C33 C34 C36 -179.3(2) . .
O10 C30 C35 C34 -177.95(18) . .
C31 C30 C35 C34 0.9(3) . .
C33 C34 C35 C30 -0.2(3) . .
C36 C34 C35 C30 178.66(18) . .
Cd1 O11 C36 O12 7.21(19) . .
Cd1 O11 C36 C34 -172.49(18) . .
Cd1 O12 C36 O11 -8.7(2) . .
Cd1 O12 C36 C34 171.04(14) . .
C33 C34 C36 O11 -6.7(3) . .
C35 C34 C36 O11 174.4(2) . .
C33 C34 C36 O12 173.54(19) . .
C35 C34 C36 O12 -5.4(3) . .
C28 N2 C37 C38 81.5(2) . .
C46 N2 C37 C38 -150.20(18) . .
C39 O13 C38 C37 -169.01(17) . .
N2 C37 C38 O13 60.8(2) . .
C38 O13 C39 C44 6.6(3) . .
C38 O13 C39 C40 -174.45(18) . .
O13 C39 C40 C41 -176.98(19) . .
C44 C39 C40 C41 2.0(3) . .
C39 C40 C41 C42 -1.1(3) . .
C40 C41 C42 C43 -0.4(4) . .
C41 C42 C43 C44 0.8(3) . .
C41 C42 C43 C45 -179.1(2) . .
O13 C39 C44 C43 177.37(19) . .
C40 C39 C44 C43 -1.6(3) . .
C42 C43 C44 C39 0.1(3) . .
C45 C43 C44 C39 -179.92(19) . .
Cd2 O14 C45 O15 -3.2(2) 1_445 .
Cd2 O14 C45 C43 176.49(18) 1_445 .
Cd2 O15 C45 O14 3.3(2) 1_445 .
Cd2 O15 C45 C43 -176.40(17) 1_445 .
C42 C43 C45 O14 3.8(3) . .
C44 C43 C45 O14 -176.2(2) . .
C42 C43 C45 O15 -176.5(2) . .
C44 C43 C45 O15 3.5(3) . .
C42 C43 C45 Cd2 121(3) . 1_445
C44 C43 C45 Cd2 -59(3) . 1_445
C37 N2 C46 C47 82.8(2) . .
C28 N2 C46 C47 -148.81(18) . .
C48 O16 C47 C46 -166.50(17) . .
N2 C46 C47 O16 54.7(2) . .
C47 O16 C48 C53 172.86(18) . .
C47 O16 C48 C49 -6.4(3) . .
O16 C48 C49 C50 -179.81(19) . .
C53 C48 C49 C50 0.9(3) . .
C48 C49 C50 C51 -1.1(3) . .
C49 C50 C51 C52 -0.2(3) . .
C50 C51 C52 C53 1.8(3) . .
C50 C51 C52 C54 -174.75(19) . 2_645
C51 C52 C53 C48 -1.9(3) . .
C54 C52 C53 C48 174.62(18) 2_645 .
O16 C48 C53 C52 -178.73(17) . .
C49 C48 C53 C52 0.6(3) . .
Cd1 O18 C54 O17 3.6(2) . .
Cd1 O18 C54 C52 -175.53(17) . 2_655
Cd1 O17 C54 O18 -3.7(2) . .
Cd1 O17 C54 C52 175.45(16) . 2_655
O12 Cd1 C54 O18 151.62(13) . .
O5 Cd1 C54 O18 -67.26(14) . .
O17 Cd1 C54 O18 176.5(2) . .
OW1 Cd1 C54 O18 79.56(13) . .
O6 Cd1 C54 O18 -7.10(14) . .
O11 Cd1 C54 O18 -155.74(12) . .
C18 Cd1 C54 O18 -37.91(15) . .
O12 Cd1 C54 O17 -24.85(19) . .
O5 Cd1 C54 O17 116.28(13) . .
OW1 Cd1 C54 O17 -96.91(13) . .
O18 Cd1 C54 O17 -176.5(2) . .
O6 Cd1 C54 O17 176.44(12) . .
O11 Cd1 C54 O17 27.79(14) . .
C18 Cd1 C54 O17 145.63(12) . .
O12 Cd1 C54 C52 -89(2) . 2_655
O5 Cd1 C54 C52 52(2) . 2_655
O17 Cd1 C54 C52 -64(2) . 2_655
OW1 Cd1 C54 C52 -161(2) . 2_655
O18 Cd1 C54 C52 119(2) . 2_655
O6 Cd1 C54 C52 112(2) . 2_655
O11 Cd1 C54 C52 -37(2) . 2_655
C18 Cd1 C54 C52 81(2) . 2_655
