#------------------------------------------------------------------------------
#$Date: 2017-10-26 08:20:07 +0300 (Thu, 26 Oct 2017) $
#$Revision: 202349 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/94/7229400.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_7229400
loop_
_publ_author_name
'Du, Jian-Long'
'Gao, Ju-Ping'
'Li, Chao-Ping'
'Zhang, Xiao-Ying'
'Hou, Jin-Xin'
'Jing, Xu'
'Mu, Ya-Juan'
'Li, Li-Jun'
_publ_section_title
;
 A stable 3D Cd(ii) metal--organic framework for highly sensitive
 detection of Cu2+ ions and nitroaromatic explosives
;
_journal_issue                   78
_journal_name_full               'RSC Adv.'
_journal_page_first              49618
_journal_paper_doi               10.1039/C7RA08977E
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C42 H30 Cd3 N2 O17, 4(H2 O)'
_chemical_formula_sum            'C42 H38 Cd3 N2 O21'
_chemical_formula_weight         1243.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-09-26
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-10-18 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.038(2)
_cell_length_b                   20.632(3)
_cell_length_c                   29.069(4)
_cell_measurement_reflns_used    9021
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.31
_cell_volume                     10219(2)
_computing_data_collection       'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            64222
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.701
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_correction_T_min  0.7535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       plate
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.927
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         10651
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1074P)²+25.6317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7271
_reflns_number_total             10651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra08977e2.cif
_cod_data_source_block           1_sq
_cod_original_cell_volume        10218(2)
_cod_database_code               7229400
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.752
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6W) \\sim Ueq, Uanis(O5W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O1, O2, C1, C19, O2A, C19A, O1A, Cd5A, Cd5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Cd4(0.25) Cd5(0.25) O1(0.5) O2(0.5) O5W(0.25) O7W(0.5) C19(0.5)
 Cd5A(0.25) O6W(0.25) O2A(0.5) C19A(0.5) O1A(0.5) Cd4A(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C18(H18), C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31),
  C33(H33), C34(H34), C36(H36), C39(H39)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.73336(3) 0.21557(3) 0.500000 0.03623(17) Uani 1 2 d S T P . .
Cd2 Cd 0.52793(4) 0.15041(4) 0.500000 0.0497(2) Uani 1 2 d S T P . .
Cd3 Cd 1.10320(3) 0.47366(3) 0.15296(2) 0.05622(18) Uani 1 1 d . . . . .
Cd4 Cd 0.47930(14) 0.35030(12) 0.000000 0.0447(6) Uani 0.5 2 d S T P A 1
Cd5 Cd 0.79790(8) 0.04086(7) 0.000000 0.0408(3) Uani 0.5 2 d S TU P B 1
N1 N 0.9757(3) 0.1140(3) 0.25787(16) 0.0399(12) Uani 1 1 d . . . . .
N2 N 0.7135(3) 0.2630(2) 0.24344(16) 0.0368(11) Uani 1 1 d . . . . .
O1 O 0.8809(8) 0.1121(9) 0.0475(4) 0.072(4) Uani 0.5 1 d . U . C 2
O2 O 0.7689(7) 0.1424(7) 0.0766(3) 0.065(4) Uani 0.5 1 d . U . C 2
O3 O 0.7804(4) 0.1425(3) 0.44424(17) 0.0708(16) Uani 1 1 d . . . . .
O4 O 0.8333(3) 0.2380(3) 0.44189(17) 0.0686(15) Uani 1 1 d . . . . .
O5 O 1.3174(3) 0.0011(3) 0.2168(3) 0.089(2) Uani 1 1 d . . . . .
O6 O 1.2699(3) 0.0140(3) 0.1471(3) 0.0762(18) Uani 1 1 d . . . . .
O7 O 0.5891(3) 0.3699(3) 0.05475(16) 0.0685(15) Uani 1 1 d . . . . .
O8 O 0.5088(3) 0.2866(3) 0.05943(17) 0.0748(17) Uani 1 1 d . . . . .
O9 O 0.5361(3) 0.1441(3) 0.41793(16) 0.0689(16) Uani 1 1 d . . . . .
O10 O 0.6232(3) 0.2033(3) 0.45306(14) 0.0642(15) Uani 1 1 d . . . . .
O11 O 1.0452(3) 0.4021(3) 0.21236(17) 0.0594(13) Uani 1 1 d . . . . .
O12 O 0.9762(3) 0.4323(2) 0.15271(17) 0.0555(12) Uani 1 1 d . . . . .
O1W O 0.7023(6) 0.3221(4) 0.500000 0.089(3) Uani 1 2 d S T P . .
O2W O 0.4685(5) 0.2500(5) 0.500000 0.095(3) Uani 1 2 d S T P . .
O3W O 0.5748(9) 0.0473(5) 0.500000 0.123(4) Uani 1 2 d S T P . .
O4W O 0.4051(8) 0.1041(9) 0.500000 0.167(6) Uani 1 2 d S T P . .
O5W O 0.6772(13) 0.0461(7) 0.000000 0.085(5) Uani 0.5 2 d S TU P C 2
O7W O 0.7930(5) -0.0418(4) -0.0577(3) 0.054(3) Uani 0.5 1 d . . . . .
O8W O 1.0825(5) 0.5023(5) 0.0719(2) 0.111(2) Uani 1 1 d . . . . .
O9W O 1.1418(3) 0.3798(3) 0.1171(2) 0.0833(19) Uani 1 1 d . . . . .
C1 C 0.8776(4) 0.1131(4) 0.1277(2) 0.058(2) Uani 1 1 d . U . . .
C2 C 0.8310(4) 0.1369(4) 0.1635(2) 0.0523(18) Uani 1 1 d . . . . .
H2 H 0.780940 0.152360 0.156942 0.063 Uiso 1 1 calc R . . . .
C3 C 0.8576(4) 0.1379(3) 0.2082(2) 0.0434(14) Uani 1 1 d . . . . .
H3 H 0.826133 0.153083 0.232052 0.052 Uiso 1 1 calc R . . . .
C4 C 0.9325(4) 0.1157(3) 0.21644(18) 0.0371(13) Uani 1 1 d . . . . .
C5 C 0.9420(4) 0.1288(3) 0.30109(19) 0.0396(14) Uani 1 1 d . . . . .
C6 C 0.8721(4) 0.0995(3) 0.3137(2) 0.0507(17) Uani 1 1 d . . . . .
H6 H 0.849622 0.068258 0.294794 0.061 Uiso 1 1 calc R . . . .
C7 C 0.8357(4) 0.1165(4) 0.3545(2) 0.0539(18) Uani 1 1 d . . . . .
H7 H 0.789199 0.096296 0.363132 0.065 Uiso 1 1 calc R . . . .
C8 C 0.8683(4) 0.1636(4) 0.3827(2) 0.0463(16) Uani 1 1 d . . . . .
C9 C 0.9377(4) 0.1925(4) 0.3699(2) 0.0495(16) Uani 1 1 d . . . . .
H9 H 0.960115 0.223692 0.388914 0.059 Uiso 1 1 calc R . . . .
C10 C 0.9746(4) 0.1759(4) 0.3294(2) 0.0477(16) Uani 1 1 d . . . . .
H10 H 1.021297 0.196086 0.321066 0.057 Uiso 1 1 calc R . . . .
C11 C 1.0504(4) 0.0895(3) 0.2482(2) 0.0388(13) Uani 1 1 d . . . . .
C12 C 1.1141(4) 0.0798(3) 0.2777(2) 0.0497(16) Uani 1 1 d . . . . .
H12 H 1.110999 0.088983 0.308942 0.060 Uiso 1 1 calc R . . . .
C13 C 1.1818(4) 0.0558(3) 0.2580(3) 0.0580(19) Uani 1 1 d . . . . .
H13 H 1.225495 0.048724 0.276570 0.070 Uiso 1 1 calc R . . . .
C14 C 1.1868(4) 0.0417(3) 0.2110(3) 0.0545(19) Uani 1 1 d . . . . .
C15 C 1.1238(4) 0.0512(3) 0.1832(3) 0.0466(16) Uani 1 1 d . . . . .
H15 H 1.127214 0.041864 0.152017 0.056 Uiso 1 1 calc R . . . .
C16 C 1.0548(3) 0.0749(3) 0.2014(2) 0.0376(13) Uani 1 1 d . . . . .
C17 C 0.9806(3) 0.0919(3) 0.18148(19) 0.0386(13) Uani 1 1 d . . . . .
C18 C 0.9519(4) 0.0904(4) 0.1366(2) 0.0534(19) Uani 1 1 d . . . . .
H18 H 0.982806 0.074116 0.112917 0.064 Uiso 1 1 calc R . . . .
C19 C 0.8392(11) 0.1247(10) 0.0823(5) 0.046(4) Uani 0.5 1 d . U . C 2
C20 C 0.8244(4) 0.1813(4) 0.4259(2) 0.0533(18) Uani 1 1 d . . . . .
C21 C 1.2630(4) 0.0174(4) 0.1890(4) 0.069(3) Uani 1 1 d . . . . .
C22 C 0.6045(4) 0.2984(3) 0.11924(19) 0.0423(15) Uani 1 1 d . . . . .
C23 C 0.5599(4) 0.2663(3) 0.1527(2) 0.0430(14) Uani 1 1 d . . . . .
H23 H 0.508558 0.254142 0.146071 0.052 Uiso 1 1 calc R . . . .
C24 C 0.5911(4) 0.2524(3) 0.1955(2) 0.0410(14) Uani 1 1 d . . . . .
H24 H 0.560796 0.232734 0.218142 0.049 Uiso 1 1 calc R . . . .
C25 C 0.6692(4) 0.2687(3) 0.20357(18) 0.0349(12) Uani 1 1 d . . . . .
C26 C 0.6861(3) 0.2405(3) 0.28729(18) 0.0368(13) Uani 1 1 d . . . . .
C27 C 0.6447(4) 0.1838(3) 0.29025(19) 0.0433(15) Uani 1 1 d . . . . .
H27 H 0.637174 0.158257 0.264254 0.052 Uiso 1 1 calc R . . . .
C28 C 0.6141(4) 0.1648(3) 0.3322(2) 0.0469(16) Uani 1 1 d . . . . .
H28 H 0.583943 0.127266 0.334032 0.056 Uiso 1 1 calc R . . . .
C29 C 0.6279(4) 0.2009(3) 0.37162(19) 0.0429(15) Uani 1 1 d . . . . .
C30 C 0.6710(4) 0.2573(3) 0.3681(2) 0.0438(15) Uani 1 1 d . . . . .
H30 H 0.681231 0.281650 0.394372 0.053 Uiso 1 1 calc R . . . .
C31 C 0.6990(4) 0.2780(3) 0.3262(2) 0.0422(14) Uani 1 1 d . . . . .
H31 H 0.726498 0.316791 0.323962 0.051 Uiso 1 1 calc R . . . .
C32 C 0.7868(3) 0.2917(3) 0.23572(19) 0.0360(13) Uani 1 1 d . . . . .
C33 C 0.8513(4) 0.2982(3) 0.2648(2) 0.0420(14) Uani 1 1 d . . . . .
H33 H 0.850920 0.280552 0.294255 0.050 Uiso 1 1 calc R . . . .
C34 C 0.9148(4) 0.3312(3) 0.2488(2) 0.0436(15) Uani 1 1 d . . . . .
H34 H 0.958310 0.336060 0.267843 0.052 Uiso 1 1 calc R . . . .
C35 C 0.9167(4) 0.3580(3) 0.2043(2) 0.0414(14) Uani 1 1 d . . . . .
C36 C 0.8541(4) 0.3478(3) 0.1752(2) 0.0411(14) Uani 1 1 d . . . . .
H36 H 0.855585 0.363294 0.145182 0.049 Uiso 1 1 calc R . . . .
C37 C 0.7899(3) 0.3146(3) 0.19080(19) 0.0362(13) Uani 1 1 d . . . . .
C38 C 0.7142(3) 0.2998(3) 0.16991(18) 0.0353(13) Uani 1 1 d . . . . .
C39 C 0.6804(4) 0.3152(3) 0.1278(2) 0.0442(15) Uani 1 1 d . . . . .
H39 H 0.709488 0.336862 0.105496 0.053 Uiso 1 1 calc R . . . .
C40 C 0.5656(4) 0.3186(4) 0.0748(2) 0.058(2) Uani 1 1 d . . . . .
C41 C 0.5937(4) 0.1814(4) 0.4163(2) 0.0486(16) Uani 1 1 d . . . . .
C42 C 0.9847(4) 0.3988(3) 0.1900(2) 0.0447(15) Uani 1 1 d . . . . .
Cd5A Cd 0.75954(11) 0.14168(11) 0.000000 0.0737(6) Uani 0.5 2 d S TU P C 2
O6W O 0.839(2) 0.2497(18) 0.000000 0.178(12) Uani 0.5 2 d S TU P . .
O2A O 0.7851(7) 0.1036(6) 0.0688(3) 0.054(3) Uani 0.5 1 d . U . B 1
C19A C 0.8571(10) 0.0956(9) 0.0787(6) 0.046(4) Uani 0.5 1 d . U . B 1
O1A O 0.9041(7) 0.0752(7) 0.0483(4) 0.058(3) Uani 0.5 1 d . U . B 1
Cd4A Cd 0.49843(14) 0.37956(14) 0.000000 0.0575(7) Uani 0.5 2 d S T P A 2
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'
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'
O O 0.0106 0.0060 '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
O3 Cd1 O3 87.0(3) 6_556 .
O3 Cd1 O4 53.7(2) . .
O3 Cd1 O4 53.7(2) 6_556 6_556
O3 Cd1 O4 111.1(2) 6_556 .
O3 Cd1 O4 111.1(2) . 6_556
O3 Cd1 C20 100.6(2) . 6_556
O3 Cd1 C20 26.2(2) 6_556 6_556
O4 Cd1 O4 87.5(3) . 6_556
O4 Cd1 C20 27.5(2) 6_556 6_556
O4 Cd1 C20 101.4(2) . 6_556
O10 Cd1 O3 127.3(2) 6_556 .
O10 Cd1 O3 127.3(2) . 6_556
O10 Cd1 O3 78.5(2) 6_556 6_556
O10 Cd1 O3 78.5(2) . .
O10 Cd1 O4 170.15(19) . 6_556
O10 Cd1 O4 100.18(17) . .
O10 Cd1 O4 100.18(17) 6_556 6_556
O10 Cd1 O4 170.15(19) 6_556 .
O10 Cd1 O10 71.5(2) 6_556 .
O10 Cd1 C20 152.2(2) . 6_556
O10 Cd1 C20 88.13(18) 6_556 6_556
O1W Cd1 O3 134.61(16) . .
O1W Cd1 O3 134.61(16) . 6_556
O1W Cd1 O4 88.8(2) . 6_556
O1W Cd1 O4 88.8(2) . .
O1W Cd1 O10 85.3(3) . 6_556
O1W Cd1 O10 85.3(3) . .
O1W Cd1 C20 112.5(2) . 6_556
O9 Cd2 O9 170.9(3) 6_556 .
O9 Cd2 C41 150.4(2) . 6_556
O9 Cd2 C41 26.91(19) 6_556 6_556
O10 Cd2 O9 54.19(17) . .
O10 Cd2 O9 123.77(17) . 6_556
O10 Cd2 O9 123.77(17) 6_556 .
O10 Cd2 O9 54.20(17) 6_556 6_556
O10 Cd2 O10 69.8(2) 6_556 .
O10 Cd2 C41 97.05(19) . 6_556
O10 Cd2 C41 27.30(18) 6_556 6_556
O2W Cd2 O9 94.26(15) . 6_556
O2W Cd2 O9 94.26(15) . .
O2W Cd2 O10 83.7(3) . 6_556
O2W Cd2 O10 83.7(3) . .
O2W Cd2 O4W 88.3(5) . .
O2W Cd2 C41 88.38(19) . 6_556
O3W Cd2 O9 85.92(15) . 6_556
O3W Cd2 O9 85.92(15) . .
O3W Cd2 O10 100.9(3) . .
O3W Cd2 O10 100.9(3) . 6_556
O3W Cd2 O2W 174.4(4) . .
O3W Cd2 O4W 86.0(6) . .
O3W Cd2 C41 94.2(2) . 6_556
O4W Cd2 O9 91.72(14) . 6_556
O4W Cd2 O9 91.72(14) . .
O4W Cd2 O10 144.02(15) . 6_556
O4W Cd2 O10 144.02(15) . .
O4W Cd2 C41 117.80(15) . 6_556
O5 Cd3 O11 79.9(2) 8_865 .
O5 Cd3 O12 97.64(19) 8_865 2_765
O5 Cd3 O8W 141.0(3) 8_865 .
O5 Cd3 C21 28.5(3) 8_865 8_865
O6 Cd3 O5 55.9(2) 8_865 8_865
O6 Cd3 O11 129.5(2) 8_865 .
O6 Cd3 O12 103.79(19) 8_865 2_765
O6 Cd3 O12 175.6(2) 8_865 .
O6 Cd3 O8W 88.7(3) 8_865 .
O6 Cd3 C21 27.4(3) 8_865 8_865
O11 Cd3 C21 105.6(3) . 8_865
O12 Cd3 O5 128.5(2) . 8_865
O12 Cd3 O11 105.23(18) 2_765 .
O12 Cd3 O11 54.03(16) . .
O12 Cd3 O12 76.6(2) . 2_765
O12 Cd3 O8W 73.6(2) 2_765 .
O12 Cd3 O8W 87.2(2) . .
O12 Cd3 C21 102.27(19) 2_765 8_865
O12 Cd3 C21 157.0(3) . 8_865
O8W Cd3 O11 139.0(2) . .
O8W Cd3 C21 114.8(3) . 8_865
O9W Cd3 O5 113.2(2) . 8_865
O9W Cd3 O6 90.1(2) . 8_865
O9W Cd3 O11 85.9(2) . .
O9W Cd3 O12 87.5(2) . .
O9W Cd3 O12 148.7(2) . 2_765
O9W Cd3 O8W 78.9(3) . .
O9W Cd3 C21 102.7(2) . 8_865
O7 Cd4 O7 79.5(2) 6 .
O7 Cd4 C40 98.3(2) . 6
O7 Cd4 C40 28.0(2) 6 6
O8 Cd4 O7 115.0(2) 6 .
O8 Cd4 O7 55.3(2) 6 6
O8 Cd4 O7 55.3(2) . .
O8 Cd4 O7 115.0(2) . 6
O8 Cd4 O8 101.7(3) . 6
O8 Cd4 C40 27.3(2) 6 6
O8 Cd4 C40 111.0(2) . 6
O8 Cd4 O1A 159.2(3) 6 7_565
O8 Cd4 O1A 92.5(3) . 7_565
O8 Cd4 O1A 159.2(3) . 4_455
O8 Cd4 O1A 92.5(3) 6 4_455
O1A Cd4 O7 85.7(3) 7_565 .
O1A Cd4 O7 131.2(4) 7_565 6
O1A Cd4 O7 85.7(3) 4_455 6
O1A Cd4 O7 131.2(4) 4_455 .
O1A Cd4 C40 88.5(3) 4_455 6
O1A Cd4 C40 154.0(3) 7_565 6
O1A Cd4 O1A 70.2(5) 7_565 4_455
O7W Cd5 O7W 89.1(5) 6 .
O7W Cd5 C19A 153.0(4) 6 6
O7W Cd5 C19A 73.8(5) . 6
O7W Cd5 C19A 73.8(5) 6 .
O7W Cd5 C19A 153.0(4) . .
O7W Cd5 O1A 130.3(4) 6 6
O7W Cd5 O1A 80.0(4) 6 .
O7W Cd5 O1A 80.0(4) . 6
O7W Cd5 O1A 130.3(4) . .
O2A Cd5 O7W 78.2(4) . 6
O2A Cd5 O7W 78.2(4) 6 .
O2A Cd5 O7W 165.6(4) . .
O2A Cd5 O7W 165.6(4) 6 6
O2A Cd5 O2A 113.4(6) . 6
O2A Cd5 C19A 27.6(4) . .
O2A Cd5 C19A 120.5(5) 6 .
O2A Cd5 C19A 120.5(5) . 6
O2A Cd5 C19A 27.6(4) 6 6
O2A Cd5 O1A 54.5(4) 6 6
O2A Cd5 O1A 113.5(4) . 6
O2A Cd5 O1A 54.5(4) . .
O2A Cd5 O1A 113.5(4) 6 .
C19A Cd5 C19A 113.0(8) 6 .
O1A Cd5 C19A 27.4(4) . .
O1A Cd5 C19A 27.4(4) 6 6
O1A Cd5 C19A 95.1(5) . 6
O1A Cd5 C19A 95.1(5) 6 .
O1A Cd5 O1A 71.7(6) 6 .
C4 N1 C5 122.7(5) . .
C11 N1 C4 108.2(4) . .
C11 N1 C5 128.8(5) . .
C25 N2 C26 126.3(5) . .
C25 N2 C32 108.4(4) . .
C32 N2 C26 124.8(5) . .
C19 O1 Cd5A 86.0(10) . .
C19 O1 Cd4A 154.3(13) . 7_665
Cd4A O1 Cd5A 109.9(5) 7_665 .
C19 O2 Cd5A 101.3(9) . .
C20 O3 Cd1 95.2(5) . .
C20 O4 Cd1 89.8(5) . .
C21 O5 Cd3 89.0(6) . 8_855
C21 O6 Cd3 92.1(5) . 8_855
C40 O7 Cd4 85.5(4) . .
C40 O7 Cd4A 100.6(5) . .
C40 O8 Cd4 98.1(5) . .
C40 O8 Cd4A 84.3(5) . .
C41 O9 Cd2 92.9(4) . .
Cd1 O10 Cd2 105.22(17) . .
C41 O10 Cd1 148.5(5) . .
C41 O10 Cd2 92.9(4) . .
C42 O11 Cd3 89.9(4) . .
Cd3 O12 Cd3 103.4(2) . 2_765
C42 O12 Cd3 95.1(4) . .
C42 O12 Cd3 120.0(4) . 2_765
C2 C1 C19 110.6(9) . .
C2 C1 C19A 130.8(9) . .
C18 C1 C2 120.1(6) . .
C18 C1 C19 128.8(9) . .
C18 C1 C19A 108.1(9) . .
C1 C2 H2 119.3 . .
C3 C2 C1 121.4(7) . .
C3 C2 H2 119.3 . .
C2 C3 H3 121.2 . .
C4 C3 C2 117.6(6) . .
C4 C3 H3 121.2 . .
C3 C4 N1 129.7(5) . .
C3 C4 C17 122.4(5) . .
C17 C4 N1 107.9(5) . .
C6 C5 N1 119.3(5) . .
C6 C5 C10 119.5(5) . .
C10 C5 N1 121.0(6) . .
C5 C6 H6 120.0 . .
C7 C6 C5 120.1(6) . .
C7 C6 H6 120.0 . .
C6 C7 H7 119.8 . .
C6 C7 C8 120.3(6) . .
C8 C7 H7 119.8 . .
C7 C8 C20 117.6(6) . .
C9 C8 C7 119.3(6) . .
C9 C8 C20 123.1(6) . .
C8 C9 H9 119.5 . .
C8 C9 C10 121.0(6) . .
C10 C9 H9 119.5 . .
C5 C10 H10 120.1 . .
C9 C10 C5 119.9(6) . .
C9 C10 H10 120.1 . .
C12 C11 N1 129.5(6) . .
C16 C11 N1 108.9(5) . .
C16 C11 C12 121.6(6) . .
C11 C12 H12 121.7 . .
C13 C12 C11 116.6(7) . .
C13 C12 H12 121.7 . .
C12 C13 H13 119.0 . .
C12 C13 C14 121.9(7) . .
C14 C13 H13 119.0 . .
C13 C14 C21 121.7(8) . .
C15 C14 C13 120.2(6) . .
C15 C14 C21 118.1(8) . .
C14 C15 H15 120.1 . .
C14 C15 C16 119.9(7) . .
C16 C15 H15 120.1 . .
C11 C16 C17 107.0(5) . .
C15 C16 C11 119.8(6) . .
C15 C16 C17 133.1(6) . .
C4 C17 C16 108.0(5) . .
C18 C17 C4 118.9(6) . .
C18 C17 C16 133.0(6) . .
C1 C18 C17 119.5(6) . .
C1 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
O1 C19 O2 119.2(15) . .
O1 C19 C1 115.4(15) . .
O2 C19 C1 125.3(12) . .
O3 C20 O4 121.2(7) . .
O3 C20 C8 120.7(7) . .
O4 C20 C8 118.1(7) . .
O5 C21 Cd3 62.5(4) . 8_855
O5 C21 C14 116.1(9) . .
O6 C21 Cd3 60.5(4) . 8_855
O6 C21 O5 123.0(8) . .
O6 C21 C14 121.0(9) . .
C14 C21 Cd3 178.5(8) . 8_855
C23 C22 C40 119.1(6) . .
C39 C22 C23 120.6(5) . .
C39 C22 C40 120.2(6) . .
C22 C23 H23 119.5 . .
C24 C23 C22 120.9(6) . .
C24 C23 H23 119.5 . .
C23 C24 H24 121.0 . .
C23 C24 C25 118.0(6) . .
C25 C24 H24 121.0 . .
N2 C25 C24 129.8(5) . .
N2 C25 C38 108.9(5) . .
C24 C25 C38 121.1(5) . .
C27 C26 N2 120.0(5) . .
C27 C26 C31 120.5(5) . .
C31 C26 N2 119.5(6) . .
C26 C27 H27 120.3 . .
C26 C27 C28 119.5(6) . .
C28 C27 H27 120.3 . .
C27 C28 H28 119.6 . .
C27 C28 C29 120.8(6) . .
C29 C28 H28 119.6 . .
C28 C29 C41 120.8(6) . .
C30 C29 C28 118.9(6) . .
C30 C29 C41 120.3(6) . .
C29 C30 H30 119.6 . .
C31 C30 C29 120.7(6) . .
C31 C30 H30 119.6 . .
C26 C31 H31 120.2 . .
C30 C31 C26 119.6(6) . .
C30 C31 H31 120.2 . .
C33 C32 N2 130.3(5) . .
C37 C32 N2 109.2(5) . .
C37 C32 C33 120.5(6) . .
C32 C33 H33 121.0 . .
C34 C33 C32 117.9(5) . .
C34 C33 H33 121.0 . .
C33 C34 H34 119.0 . .
C33 C34 C35 121.9(6) . .
C35 C34 H34 119.0 . .
C34 C35 C42 119.8(6) . .
C36 C35 C34 119.2(6) . .
C36 C35 C42 121.0(6) . .
C35 C36 H36 120.3 . .
C37 C36 C35 119.5(6) . .
C37 C36 H36 120.3 . .
C32 C37 C38 106.6(5) . .
C36 C37 C32 120.8(6) . .
C36 C37 C38 132.4(5) . .
C25 C38 C37 106.8(5) . .
C39 C38 C25 119.6(6) . .
C39 C38 C37 133.3(5) . .
C22 C39 C38 119.8(6) . .
C22 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
O7 C40 C22 118.9(7) . .
O8 C40 O7 121.1(6) . .
O8 C40 C22 119.9(7) . .
O9 C41 O10 120.0(6) . .
O9 C41 C29 120.8(6) . .
O10 C41 C29 119.2(6) . .
O11 C42 O12 120.7(6) . .
O11 C42 C35 122.6(6) . .
O12 C42 C35 116.7(6) . .
O1 Cd5A O6W 77.4(8) . .
O1 Cd5A O6W 77.4(8) 6 .
O2 Cd5A O1 118.8(4) 6 .
O2 Cd5A O1 53.5(4) . .
O2 Cd5A O2 171.8(6) 6 .
O2 Cd5A O5W 92.7(4) . .
O2 Cd5A O5W 92.7(4) 6 .
O2 Cd5A O6W 87.5(4) . .
O2 Cd5A O6W 87.5(4) 6 .
O5W Cd5A O1 105.9(6) . .
O5W Cd5A O6W 176.0(11) . .
C19A O2A Cd5 91.7(10) . .
C1 C19A Cd5 166.0(11) . .
O2A C19A Cd5 60.7(8) . .
O2A C19A C1 113.9(13) . .
O1A C19A Cd5 61.0(9) . .
O1A C19A C1 126.2(14) . .
O1A C19A O2A 119.9(15) . .
Cd5 O1A Cd4 104.2(5) . 7_665
C19A O1A Cd4 121.7(13) . 7_665
C19A O1A Cd5 91.6(10) . .
O1 Cd4A O8 119.1(4) 4_455 .
O1 Cd4A O8 74.3(4) 7_565 .
O7 Cd4A O1 99.9(3) . 7_565
O7 Cd4A O1 99.9(3) 6 4_455
O7 Cd4A O1 168.7(4) . 4_455
O7 Cd4A O1 168.7(4) 6 7_565
O7 Cd4A O7 91.2(3) 6 .
O7 Cd4A O8 111.3(2) 6 .
O7 Cd4A O8 111.3(2) . 6
O7 Cd4A O8 53.8(2) . .
O7 Cd4A O8 53.8(2) 6 6
O8 Cd4A O8 83.8(3) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.354(5) 6_556
Cd1 O3 2.354(5) .
Cd1 O4 2.442(5) .
Cd1 O4 2.442(5) 6_556
Cd1 O10 2.334(5) 6_556
Cd1 O10 2.334(5) .
Cd1 O1W 2.261(8) .
Cd1 C20 2.748(7) 6_556
Cd2 O9 2.393(5) .
Cd2 O9 2.393(5) 6_556
Cd2 O10 2.384(5) .
Cd2 O10 2.384(5) 6_556
Cd2 O2W 2.292(10) .
Cd2 O3W 2.272(11) .
Cd2 O4W 2.300(11) .
Cd2 C41 2.754(6) 6_556
Cd3 O5 2.365(7) 8_865
Cd3 O6 2.322(6) 8_865
Cd3 O11 2.477(5) .
Cd3 O12 2.326(5) .
Cd3 O12 2.365(5) 2_765
Cd3 O8W 2.455(7) .
Cd3 O9W 2.296(6) .
Cd3 C21 2.666(8) 8_865
Cd4 O7 2.490(6) .
Cd4 O7 2.490(6) 6
Cd4 O8 2.228(6) 6
Cd4 O8 2.228(6) .
Cd4 C40 2.706(7) 6
Cd4 O1A 2.444(14) 7_565
Cd4 O1A 2.444(14) 4_455
Cd5 O7W 2.394(8) .
Cd5 O7W 2.394(8) 6
Cd5 O2A 2.393(11) .
Cd5 O2A 2.393(11) 6
Cd5 C19A 2.742(17) .
Cd5 C19A 2.742(17) 6
Cd5 O1A 2.398(12) .
Cd5 O1A 2.398(12) 6
N1 C4 1.412(7) .
N1 C5 1.415(7) .
N1 C11 1.397(7) .
N2 C25 1.389(7) .
N2 C26 1.435(7) .
N2 C32 1.399(7) .
O1 C19 1.263(18) .
O1 Cd5A 2.560(14) .
O1 Cd4A 2.439(13) 7_665
O2 C19 1.26(2) .
O2 Cd5A 2.234(10) .
O3 C20 1.220(9) .
O4 C20 1.268(9) .
O5 C21 1.273(11) .
O6 C21 1.227(11) .
O7 C40 1.274(10) .
O7 Cd4A 2.227(5) .
O8 C40 1.254(9) .
O8 Cd4A 2.587(6) .
O9 C41 1.248(9) .
O10 C41 1.265(8) .
O11 C42 1.221(8) .
O12 C42 1.293(8) .
O5W Cd5A 2.420(15) .
C1 C2 1.399(10) .
C1 C18 1.374(11) .
C1 C19 1.491(18) .
C1 C19A 1.511(18) .
C2 H2 0.9300 .
C2 C3 1.378(9) .
C3 H3 0.9300 .
C3 C4 1.377(9) .
C4 C17 1.395(8) .
C5 C6 1.386(9) .
C5 C10 1.389(9) .
C6 H6 0.9300 .
C6 C7 1.384(9) .
C7 H7 0.9300 .
C7 C8 1.385(10) .
C8 C9 1.376(9) .
C8 C20 1.506(9) .
C9 H9 0.9300 .
C9 C10 1.378(9) .
C10 H10 0.9300 .
C11 C12 1.397(9) .
C11 C16 1.395(8) .
C12 H12 0.9300 .
C12 C13 1.380(10) .
C13 H13 0.9300 .
C13 C14 1.401(11) .
C14 C15 1.356(10) .
C14 C21 1.531(10) .
C15 H15 0.9300 .
C15 C16 1.378(8) .
C16 C17 1.435(9) .
C17 C18 1.392(9) .
C18 H18 0.9300 .
C22 C23 1.402(9) .
C22 C39 1.361(9) .
C22 C40 1.510(8) .
C23 H23 0.9300 .
C23 C24 1.381(8) .
C24 H24 0.9300 .
C24 C25 1.394(8) .
C25 C38 1.399(8) .
C26 C27 1.369(9) .
C26 C31 1.388(8) .
C27 H27 0.9300 .
C27 C28 1.384(8) .
C28 H28 0.9300 .
C28 C29 1.387(9) .
C29 C30 1.380(9) .
C29 C41 1.479(8) .
C30 H30 0.9300 .
C30 C31 1.376(9) .
C31 H31 0.9300 .
C32 C33 1.393(8) .
C32 C37 1.390(8) .
C33 H33 0.9300 .
C33 C34 1.360(9) .
C34 H34 0.9300 .
C34 C35 1.407(9) .
C35 C36 1.377(9) .
C35 C42 1.492(9) .
C36 H36 0.9300 .
C36 C37 1.368(8) .
C37 C38 1.457(8) .
C38 C39 1.390(8) .
C39 H39 0.9300 .
Cd5A O6W 2.61(3) .
O2A C19A 1.27(2) .
C19A O1A 1.26(2) .
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
Cd1 O3 C20 O4 4.1(7) . .
Cd1 O3 C20 C8 -174.3(5) . .
Cd1 O4 C20 O3 -3.9(7) . .
Cd1 O4 C20 C8 174.6(5) . .
Cd1 O10 C41 O9 123.6(9) . .
Cd1 O10 C41 C29 -56.8(13) . .
Cd2 O9 C41 O10 2.1(7) . .
Cd2 O9 C41 C29 -177.4(6) . .
Cd2 O10 C41 O9 -2.1(7) . .
Cd2 O10 C41 C29 177.4(6) . .
Cd3 O5 C21 O6 -0.3(8) 8_855 .
Cd3 O5 C21 C14 179.4(5) 8_855 .
Cd3 O6 C21 O5 0.3(8) 8_855 .
Cd3 O6 C21 C14 -179.4(6) 8_855 .
Cd3 O11 C42 O12 -4.3(7) . .
Cd3 O11 C42 C35 177.2(6) . .
Cd3 O12 C42 O11 -104.0(6) 2_765 .
Cd3 O12 C42 O11 4.6(7) . .
Cd3 O12 C42 C35 74.5(7) 2_765 .
Cd3 O12 C42 C35 -176.8(5) . .
Cd4 O7 C40 O8 1.6(7) . .
Cd4 O7 C40 C22 -175.2(6) . .
Cd4 O8 C40 O7 -1.9(8) . .
Cd4 O8 C40 C22 174.9(5) . .
Cd5 O2A C19A C1 -165.5(12) . .
Cd5 O2A C19A O1A 15.3(18) . .
Cd5 C19A O1A Cd4 107.8(10) . 7_665
N1 C4 C17 C16 0.2(7) . .
N1 C4 C17 C18 -178.2(6) . .
N1 C5 C6 C7 -175.8(6) . .
N1 C5 C10 C9 175.6(6) . .
N1 C11 C12 C13 -178.8(6) . .
N1 C11 C16 C15 178.5(5) . .
N1 C11 C16 C17 0.9(7) . .
N2 C25 C38 C37 -0.8(7) . .
N2 C25 C38 C39 -175.5(5) . .
N2 C26 C27 C28 -175.8(6) . .
N2 C26 C31 C30 178.3(6) . .
N2 C32 C33 C34 -177.3(6) . .
N2 C32 C37 C36 176.8(5) . .
N2 C32 C37 C38 0.6(7) . .
C1 C2 C3 C4 1.1(11) . .
C1 C19A O1A Cd4 -86.6(19) . 7_665
C1 C19A O1A Cd5 165.6(16) . .
C2 C1 C18 C17 -0.7(11) . .
C2 C1 C19 O1 171.7(15) . .
C2 C1 C19 O2 -12(2) . .
C2 C1 C19A Cd5 -65(5) . .
C2 C1 C19A O2A 0(2) . .
C2 C1 C19A O1A 178.7(14) . .
C2 C3 C4 N1 176.7(6) . .
C2 C3 C4 C17 -0.9(10) . .
C3 C4 C17 C16 178.3(6) . .
C3 C4 C17 C18 -0.1(10) . .
C4 N1 C5 C6 49.6(9) . .
C4 N1 C5 C10 -125.4(7) . .
C4 N1 C11 C12 178.8(6) . .
C4 N1 C11 C16 -0.8(7) . .
C4 C17 C18 C1 0.9(10) . .
C5 N1 C4 C3 8.4(10) . .
C5 N1 C4 C17 -173.6(6) . .
C5 N1 C11 C12 -7.6(11) . .
C5 N1 C11 C16 172.7(6) . .
C5 C6 C7 C8 0.9(11) . .
C6 C5 C10 C9 0.6(10) . .
C6 C7 C8 C9 -1.0(11) . .
C6 C7 C8 C20 178.2(7) . .
C7 C8 C9 C10 0.9(11) . .
C7 C8 C20 O3 26.0(10) . .
C7 C8 C20 O4 -152.4(7) . .
C8 C9 C10 C5 -0.7(11) . .
C9 C8 C20 O3 -154.8(7) . .
C9 C8 C20 O4 26.7(10) . .
C10 C5 C6 C7 -0.7(11) . .
C11 N1 C4 C3 -177.5(6) . .
C11 N1 C4 C17 0.4(7) . .
C11 N1 C5 C6 -123.1(7) . .
C11 N1 C5 C10 61.8(9) . .
C11 C12 C13 C14 -0.1(10) . .
C11 C16 C17 C4 -0.7(7) . .
C11 C16 C17 C18 177.4(7) . .
C12 C11 C16 C15 -1.2(9) . .
C12 C11 C16 C17 -178.7(6) . .
C12 C13 C14 C15 -0.3(11) . .
C12 C13 C14 C21 177.7(7) . .
C13 C14 C15 C16 0.0(10) . .
C13 C14 C21 O5 10.7(10) . .
C13 C14 C21 O6 -169.6(7) . .
C14 C15 C16 C11 0.7(9) . .
C14 C15 C16 C17 177.6(7) . .
C15 C14 C21 O5 -171.3(7) . .
C15 C14 C21 O6 8.4(10) . .
C15 C16 C17 C4 -177.8(7) . .
C15 C16 C17 C18 0.3(12) . .
C16 C11 C12 C13 0.8(10) . .
C16 C17 C18 C1 -177.0(7) . .
C18 C1 C2 C3 -0.4(11) . .
C18 C1 C19 O1 0(2) . .
C18 C1 C19 O2 176.0(15) . .
C18 C1 C19A Cd5 104(4) . .
C18 C1 C19A O2A 168.2(13) . .
C18 C1 C19A O1A -13(2) . .
C19 C1 C2 C3 -173.2(10) . .
C19 C1 C18 C17 170.7(12) . .
C20 C8 C9 C10 -178.2(7) . .
C21 C14 C15 C16 -178.1(6) . .
C22 C23 C24 C25 -2.8(10) . .
C23 C22 C39 C38 0.6(10) . .
C23 C22 C40 O7 147.8(7) . .
C23 C22 C40 O8 -29.1(10) . .
C23 C24 C25 N2 176.8(6) . .
C23 C24 C25 C38 1.7(9) . .
C24 C25 C38 C37 175.2(6) . .
C24 C25 C38 C39 0.5(9) . .
C25 N2 C26 C27 49.7(9) . .
C25 N2 C26 C31 -127.6(6) . .
C25 N2 C32 C33 -179.8(6) . .
C25 N2 C32 C37 -1.1(7) . .
C25 C38 C39 C22 -1.6(9) . .
C26 N2 C25 C24 -2.9(10) . .
C26 N2 C25 C38 172.6(6) . .
C26 N2 C32 C33 8.6(10) . .
C26 N2 C32 C37 -172.7(5) . .
C26 C27 C28 C29 -2.9(10) . .
C27 C26 C31 C30 1.0(9) . .
C27 C28 C29 C30 1.7(10) . .
C27 C28 C29 C41 178.6(6) . .
C28 C29 C30 C31 0.9(10) . .
C28 C29 C41 O9 -19.8(11) . .
C28 C29 C41 O10 160.7(7) . .
C29 C30 C31 C26 -2.2(10) . .
C30 C29 C41 O9 157.0(7) . .
C30 C29 C41 O10 -22.5(10) . .
C31 C26 C27 C28 1.5(10) . .
C32 N2 C25 C24 -174.3(6) . .
C32 N2 C25 C38 1.2(7) . .
C32 N2 C26 C27 -140.2(6) . .
C32 N2 C26 C31 42.5(9) . .
C32 C33 C34 C35 -0.2(10) . .
C32 C37 C38 C25 0.1(7) . .
C32 C37 C38 C39 173.8(7) . .
C33 C32 C37 C36 -4.4(9) . .
C33 C32 C37 C38 179.5(6) . .
C33 C34 C35 C36 -3.6(10) . .
C33 C34 C35 C42 174.4(6) . .
C34 C35 C36 C37 3.4(9) . .
C34 C35 C42 O11 11.7(10) . .
C34 C35 C42 O12 -166.7(6) . .
C35 C36 C37 C32 0.5(9) . .
C35 C36 C37 C38 175.5(6) . .
C36 C35 C42 O11 -170.3(6) . .
C36 C35 C42 O12 11.2(9) . .
C36 C37 C38 C25 -175.4(7) . .
C36 C37 C38 C39 -1.7(12) . .
C37 C32 C33 C34 4.1(9) . .
C37 C38 C39 C22 -174.7(6) . .
C39 C22 C23 C24 1.6(10) . .
C39 C22 C40 O7 -27.8(10) . .
C39 C22 C40 O8 155.4(7) . .
C40 C22 C23 C24 -173.9(6) . .
C40 C22 C39 C38 176.1(6) . .
C41 C29 C30 C31 -176.0(6) . .
C42 C35 C36 C37 -174.6(6) . .
Cd5A O1 C19 O2 0.4(19) . .
Cd5A O1 C19 C1 177.0(14) . .
Cd5A O2 C19 O1 0(2) . .
Cd5A O2 C19 C1 -176.7(15) . .
O2A C19A O1A Cd4 92.5(19) . 7_665
O2A C19A O1A Cd5 -15.3(19) . .
C19A C1 C2 C3 167.1(12) . .
C19A C1 C18 C17 -170.7(9) . .
Cd4A O1 C19 O2 130(3) 7_665 .
Cd4A O1 C19 C1 -53(4) 7_665 .
Cd4A O7 C40 O8 5.1(8) . .
Cd4A O7 C40 C22 -171.7(5) . .
Cd4A O8 C40 O7 -4.3(7) . .
Cd4A O8 C40 C22 172.4(6) . .
