#------------------------------------------------------------------------------
#$Date: 2017-06-14 05:35:29 +0300 (Wed, 14 Jun 2017) $
#$Revision: 197794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/33/7043318.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_7043318
loop_
_publ_author_name
'Liu, Zhi-Qiang'
'Zhao, Yue'
'Wang, Peng'
'Kang, Yan-Shang'
'Azam, Mohammad'
'Al-Resayes, Saud I'
'Liu, Xaio-Hui'
'Lu, Qingyi'
'Sun, Wei-Yin'
_publ_section_title
;
 Fluorescent sensing and selective adsorption properties of metal-organic
 frameworks with mixed tricarboxylate and 1H-imidazol-4-yl-containing
 ligands
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01759F
_journal_year                    2017
_chemical_formula_sum            'C78 H52 Cd3 N8 O13'
_chemical_formula_weight         1646.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-12 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5620(9)
_cell_length_b                   32.1384(18)
_cell_length_c                   14.8953(8)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3733
_cell_measurement_theta_min      2.3085
_cell_volume                     7445.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41131
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.507
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         13038
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+8.9486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11251
_reflns_number_total             13038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01759f2.cif
_cod_data_source_block           2
_cod_database_code               7043318
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.852
loop_
_space_group_symop_operation_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_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 0.73988(2) 0.72180(2) 0.83835(2) 0.02684(7) Uani 1 1 d . . . . .
Cd2 Cd 1.24332(2) 0.66017(2) -0.00970(2) 0.03437(8) Uani 1 1 d . . . . .
Cd3 Cd 0.74185(2) 0.71123(2) 0.12218(2) 0.03203(7) Uani 1 1 d . . . . .
N1 N 0.59527(16) 0.72364(9) 0.8278(2) 0.0392(7) Uani 1 1 d . . . . .
N2 N 0.46342(16) 0.70165(9) 0.8415(2) 0.0365(7) Uani 1 1 d . . . . .
H2 H 0.4207 0.6848 0.8442 0.044 Uiso 1 1 calc R U . . .
N3 N 0.0120(2) 0.72026(16) 0.8869(3) 0.0833(15) Uani 1 1 d . . . . .
H3A H -0.0431 0.7192 0.8807 0.100 Uiso 1 1 calc R U . . .
N4 N 0.14389(17) 0.70113(10) 0.9164(2) 0.0403(7) Uani 1 1 d . . . . .
N5 N 0.88293(17) 0.71107(9) 0.1217(2) 0.0423(7) Uani 1 1 d . . . . .
N6 N 1.01680(17) 0.69068(9) 0.1245(2) 0.0388(7) Uani 1 1 d . . . . .
H6A H 1.0605 0.6743 0.1245 0.047 Uiso 1 1 calc R U . . .
N7 N 1.34038(17) 0.70079(10) 0.06418(19) 0.0394(7) Uani 1 1 d . . . . .
N8 N 1.4711(2) 0.72264(15) 0.0936(3) 0.0763(13) Uani 1 1 d . . . . .
H8 H 1.5264 0.7233 0.0973 0.092 Uiso 1 1 calc R U . . .
O1 O 0.84802(14) 0.67643(7) 0.82916(18) 0.0418(6) Uani 1 1 d . . . . .
O2 O 0.8050(3) 0.62152(10) 0.9061(3) 0.1124(17) Uani 1 1 d . . . . .
O3 O 1.27560(16) 0.60425(9) 0.10024(18) 0.0529(7) Uani 1 1 d . . . . .
O4 O 1.15310(14) 0.63756(7) 0.09897(16) 0.0387(6) Uani 1 1 d . . . . .
O5 O 1.1753(2) 0.26968(9) 0.5766(2) 0.0773(10) Uani 1 1 d . . . . .
O6 O 1.2353(2) 0.28958(8) 0.7009(2) 0.0631(8) Uani 1 1 d . . . . .
O7 O 0.72028(16) 0.63032(9) 0.13926(19) 0.0525(7) Uani 1 1 d . . . . .
O8 O 0.62358(15) 0.67893(8) 0.15888(19) 0.0485(7) Uani 1 1 d . . . . .
O9 O 0.33691(15) 0.64359(7) 0.87665(16) 0.0415(6) Uani 1 1 d . . . . .
O10 O 0.22083(17) 0.60546(9) 0.88417(18) 0.0537(7) Uani 1 1 d . . . . .
O11 O 0.26197(16) 0.28086(7) 0.32221(16) 0.0384(6) Uani 1 1 d . . . . .
O12 O 0.3431(2) 0.26593(8) 0.4406(2) 0.0627(8) Uani 1 1 d . . . . .
O13 O 0.71559(17) 0.68151(8) 0.97110(16) 0.0456(6) Uani 1 1 d . . . . .
H13A H 0.7507 0.6567 0.9675 0.055 Uiso 1 1 calc R U . . .
H13B H 0.6561 0.6725 0.9676 0.055 Uiso 1 1 calc R U . . .
C1 C 0.8500(3) 0.63826(12) 0.8474(3) 0.0495(10) Uani 1 1 d . . . . .
C2 C 0.9058(2) 0.61109(11) 0.7918(2) 0.0380(8) Uani 1 1 d . . . . .
C3 C 0.8960(3) 0.56797(13) 0.7907(3) 0.0594(12) Uani 1 1 d . . . . .
H3 H 0.8556 0.5555 0.8266 0.071 Uiso 1 1 calc R U . . .
C4 C 0.9460(3) 0.54378(12) 0.7365(3) 0.0542(11) Uani 1 1 d . . . . .
H4 H 0.9387 0.5151 0.7364 0.065 Uiso 1 1 calc R U . . .
C5 C 1.0077(2) 0.56159(10) 0.6814(2) 0.0305(7) Uani 1 1 d . . . . .
C6 C 1.0133(3) 0.60354(12) 0.6845(3) 0.0621(13) Uani 1 1 d . . . . .
H6 H 1.0537 0.6167 0.6498 0.075 Uiso 1 1 calc R U . . .
C7 C 0.9614(3) 0.62764(11) 0.7371(3) 0.0608(13) Uani 1 1 d . . . . .
H7 H 0.9658 0.6565 0.7338 0.073 Uiso 1 1 calc DR U . . .
C8 C 1.05576(18) 0.53671(9) 0.6156(2) 0.0266(7) Uani 1 1 d . . . . .
C9 C 1.08045(19) 0.55487(9) 0.5356(2) 0.0301(7) Uani 1 1 d . . . . .
H9 H 1.0691 0.5830 0.5262 0.036 Uiso 1 1 calc R U . . .
C10 C 1.12123(18) 0.53267(9) 0.4696(2) 0.0267(7) Uani 1 1 d . . . . .
C11 C 1.13894(18) 0.49037(9) 0.4854(2) 0.0263(7) Uani 1 1 d . . . . .
H11 H 1.1665 0.4749 0.4421 0.032 Uiso 1 1 calc R U . . .
C12 C 1.11569(17) 0.47130(9) 0.5651(2) 0.0238(6) Uani 1 1 d . . . . .
C13 C 1.07463(18) 0.49476(9) 0.6294(2) 0.0268(7) Uani 1 1 d . . . . .
H13 H 1.0594 0.4822 0.6829 0.032 Uiso 1 1 calc R U . . .
C14 C 1.14313(19) 0.55261(9) 0.3832(2) 0.0281(7) Uani 1 1 d . . . . .
C15 C 1.2139(2) 0.54010(10) 0.3358(2) 0.0338(7) Uani 1 1 d . . . . .
H15 H 1.2487 0.5187 0.3585 0.041 Uiso 1 1 calc R U . . .
C16 C 1.2336(2) 0.55874(11) 0.2560(2) 0.0359(8) Uani 1 1 d . . . . .
H16 H 1.2819 0.5501 0.2260 0.043 Uiso 1 1 calc R U . . .
C17 C 1.18249(19) 0.59033(10) 0.2194(2) 0.0306(7) Uani 1 1 d . . . . .
C18 C 1.1108(2) 0.60247(11) 0.2664(2) 0.0400(9) Uani 1 1 d . . . . .
H18 H 1.0752 0.6233 0.2431 0.048 Uiso 1 1 calc R U . . .
C19 C 1.0917(2) 0.58413(10) 0.3469(2) 0.0369(8) Uani 1 1 d . . . . .
H19 H 1.0438 0.5930 0.3774 0.044 Uiso 1 1 calc R U . . .
C20 C 1.2056(2) 0.61141(10) 0.1351(2) 0.0343(8) Uani 1 1 d . . . . .
C21 C 1.13461(18) 0.42638(9) 0.5808(2) 0.0259(7) Uani 1 1 d . . . . .
C22 C 1.1521(2) 0.41178(11) 0.6664(2) 0.0416(9) Uani 1 1 d . . . . .
H22 H 1.1522 0.4302 0.7146 0.050 Uiso 1 1 calc R U . . .
C23 C 1.1695(3) 0.37010(11) 0.6815(3) 0.0470(9) Uani 1 1 d . . . . .
H23 H 1.1823 0.3611 0.7398 0.056 Uiso 1 1 calc R U . . .
C24 C 1.1682(2) 0.34192(10) 0.6127(2) 0.0320(7) Uani 1 1 d . . . . .
C25 C 1.1486(2) 0.35593(11) 0.5265(2) 0.0419(9) Uani 1 1 d . . . . .
H25 H 1.1459 0.3372 0.4790 0.050 Uiso 1 1 calc R U . . .
C26 C 1.1332(2) 0.39775(10) 0.5107(2) 0.0383(8) Uani 1 1 d . . . . .
H26 H 1.1217 0.4069 0.4523 0.046 Uiso 1 1 calc R U . . .
C27 C 1.1933(2) 0.29775(10) 0.6305(2) 0.0343(8) Uani 1 1 d . . . . .
C28 C 0.6486(2) 0.64143(12) 0.1645(2) 0.0417(9) Uani 1 1 d . . . . .
C29 C 0.5898(2) 0.61066(11) 0.2071(2) 0.0374(8) Uani 1 1 d . . . . .
C30 C 0.6137(2) 0.56962(11) 0.2216(3) 0.0421(9) Uani 1 1 d . . . . .
H30 H 0.6646 0.5598 0.1984 0.051 Uiso 1 1 calc R U . . .
C31 C 0.5630(2) 0.54314(11) 0.2700(2) 0.0368(8) Uani 1 1 d . . . . .
H31 H 0.5795 0.5156 0.2781 0.044 Uiso 1 1 calc R U . . .
C32 C 0.48747(19) 0.55730(10) 0.3067(2) 0.0289(7) Uani 1 1 d . . . . .
C33 C 0.4616(2) 0.59767(10) 0.2874(2) 0.0365(8) Uani 1 1 d . . . . .
H33 H 0.4092 0.6071 0.3077 0.044 Uiso 1 1 calc R U . . .
C34 C 0.5121(2) 0.62412(11) 0.2385(3) 0.0401(8) Uani 1 1 d . . . . .
H34 H 0.4936 0.6511 0.2266 0.048 Uiso 1 1 calc R U . . .
C35 C 0.44065(18) 0.53213(9) 0.3729(2) 0.0263(7) Uani 1 1 d . . . . .
C36 C 0.42433(18) 0.48983(9) 0.3628(2) 0.0270(7) Uani 1 1 d . . . . .
H36 H 0.4401 0.4763 0.3106 0.032 Uiso 1 1 calc R U . . .
C37 C 0.38468(17) 0.46734(9) 0.4299(2) 0.0240(6) Uani 1 1 d . . . . .
C38 C 0.36122(18) 0.48792(9) 0.5079(2) 0.0251(6) Uani 1 1 d . . . . .
H38 H 0.3349 0.4730 0.5529 0.030 Uiso 1 1 calc R U . . .
C39 C 0.37653(18) 0.53025(9) 0.5196(2) 0.0256(6) Uani 1 1 d . . . . .
C40 C 0.41537(18) 0.55169(9) 0.4512(2) 0.0282(7) Uani 1 1 d . . . . .
H40 H 0.4249 0.5801 0.4577 0.034 Uiso 1 1 calc R U . . .
C41 C 0.35418(18) 0.55192(9) 0.6032(2) 0.0269(7) Uani 1 1 d . . . . .
C42 C 0.2828(2) 0.53994(10) 0.6514(2) 0.0341(8) Uani 1 1 d . . . . .
H42 H 0.2488 0.5179 0.6306 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2618(2) 0.56018(11) 0.7292(2) 0.0358(8) Uani 1 1 d . . . . .
H43 H 0.2134 0.5520 0.7596 0.043 Uiso 1 1 calc R U . . .
C44 C 0.3120(2) 0.59266(10) 0.7628(2) 0.0317(7) Uani 1 1 d . . . . .
C45 C 0.3835(2) 0.60444(10) 0.7156(2) 0.0381(8) Uani 1 1 d . . . . .
H45 H 0.4181 0.6261 0.7373 0.046 Uiso 1 1 calc R U . . .
C46 C 0.4040(2) 0.58457(10) 0.6370(2) 0.0361(8) Uani 1 1 d . . . . .
H46 H 0.4519 0.5932 0.6062 0.043 Uiso 1 1 calc R U . . .
C47 C 0.2885(2) 0.61503(10) 0.8461(2) 0.0345(8) Uani 1 1 d . . . . .
C48 C 0.36718(18) 0.42221(9) 0.4186(2) 0.0259(7) Uani 1 1 d . . . . .
C49 C 0.3354(2) 0.40685(10) 0.3368(2) 0.0354(8) Uani 1 1 d . . . . .
H49 H 0.3259 0.4248 0.2885 0.043 Uiso 1 1 calc R U . . .
C50 C 0.3178(2) 0.36478(10) 0.3270(2) 0.0389(8) Uani 1 1 d . . . . .
H50 H 0.2943 0.3550 0.2728 0.047 Uiso 1 1 calc R U . . .
C51 C 0.3345(2) 0.33700(9) 0.3963(2) 0.0312(7) Uani 1 1 d . . . . .
C52 C 0.3674(2) 0.35215(10) 0.4774(2) 0.0376(8) Uani 1 1 d . . . . .
H52 H 0.3797 0.3339 0.5245 0.045 Uiso 1 1 calc R U . . .
C53 C 0.3820(2) 0.39430(10) 0.4888(2) 0.0334(7) Uani 1 1 d . . . . .
H53 H 0.4022 0.4041 0.5443 0.040 Uiso 1 1 calc R U . . .
C54 C 0.3126(2) 0.29199(10) 0.3858(2) 0.0333(8) Uani 1 1 d . . . . .
C55 C 0.5448(2) 0.69102(11) 0.8303(3) 0.0420(9) Uani 1 1 d . . . . .
H55 H 0.5637 0.6637 0.8248 0.050 Uiso 1 1 calc R U . . .
C56 C 0.5426(2) 0.75726(11) 0.8388(3) 0.0399(8) Uani 1 1 d . . . . .
H56 H 0.5605 0.7849 0.8400 0.048 Uiso 1 1 calc R U . . .
C57 C 0.4594(2) 0.74423(11) 0.8479(2) 0.0367(8) Uani 1 1 d . . . . .
C58 C 0.3792(2) 0.76660(12) 0.8631(3) 0.0436(9) Uani 1 1 d . . . . .
C59 C 0.3013(2) 0.74578(12) 0.8631(2) 0.0388(8) Uani 1 1 d . . . . .
H59 H 0.3000 0.7175 0.8501 0.047 Uiso 1 1 calc R U . . .
C60 C 0.2248(2) 0.76601(13) 0.8820(3) 0.0528(11) Uani 1 1 d . . . . .
C64 C 0.1449(2) 0.74197(14) 0.8890(3) 0.0478(10) Uani 1 1 d . . . . .
C65 C 0.0625(3) 0.68973(17) 0.9141(3) 0.0626(13) Uani 1 1 d . . . . .
H65 H 0.0433 0.6634 0.9299 0.075 Uiso 1 1 calc R U . . .
C66 C 0.0619(3) 0.75351(19) 0.8705(4) 0.0787(17) Uani 1 1 d . . . . .
H66 H 0.0432 0.7795 0.8503 0.094 Uiso 1 1 calc R U . . .
C67 C 0.9342(2) 0.67894(11) 0.1192(3) 0.0427(9) Uani 1 1 d . . . . .
H67 H 0.9157 0.6515 0.1144 0.051 Uiso 1 1 calc R U . . .
C68 C 0.9356(2) 0.74545(11) 0.1290(3) 0.0495(10) Uani 1 1 d . . . . .
H68 H 0.9166 0.7728 0.1326 0.059 Uiso 1 1 calc R U . . .
C69 C 1.0199(2) 0.73338(11) 0.1302(3) 0.0410(9) Uani 1 1 d . . . . .
C70 C 1.1004(2) 0.75718(12) 0.1299(3) 0.0540(11) Uani 1 1 d . . . . .
C71 C 1.1792(2) 0.73826(12) 0.1253(2) 0.0384(8) Uani 1 1 d . . . . .
H71 H 1.1821 0.7094 0.1281 0.046 Uiso 1 1 calc R U . . .
C72 C 1.2546(2) 0.76079(13) 0.1168(3) 0.0513(10) Uani 1 1 d . . . . .
C76 C 1.3365(2) 0.73958(13) 0.1027(2) 0.0423(9) Uani 1 1 d . . . . .
C77 C 1.4178(3) 0.75283(19) 0.1201(3) 0.0740(16) Uani 1 1 d . . . . .
H77 H 1.4339 0.7782 0.1458 0.089 Uiso 1 1 calc R U . . .
C78 C 1.4241(2) 0.69202(16) 0.0612(3) 0.0583(12) Uani 1 1 d . . . . .
H78 H 1.4462 0.6673 0.0389 0.070 Uiso 1 1 calc R U . . .
C73 C 1.2523(6) 0.8020(3) 0.1375(11) 0.070(3) Uani 0.68(2) 1 d . . P A 1
H73B H 1.3042 0.8180 0.1449 0.084 Uiso 0.68(2) 1 d R U P A 1
C74 C 1.1766(7) 0.8206(3) 0.1525(16) 0.107(6) Uani 0.68(2) 1 d . . P A 1
H74B H 1.1750 0.8496 0.1671 0.129 Uiso 0.68(2) 1 d R U P A 1
C75 C 1.1030(5) 0.7977(3) 0.1472(10) 0.071(3) Uani 0.68(2) 1 d . U P A 1
H75B H 1.0504 0.8091 0.1682 0.086 Uiso 0.68(2) 1 d R U P A 1
C73' C 1.2473(12) 0.8056(7) 0.0863(16) 0.050(5) Uani 0.32(2) 1 d . . P A 2
H73A H 1.2996 0.8211 0.0817 0.060 Uiso 0.32(2) 1 d R U P A 2
C75' C 1.0914(8) 0.8031(4) 0.0945(14) 0.039(4) Uani 0.32(2) 1 d . U P A 2
H75A H 1.0367 0.8168 0.0883 0.047 Uiso 0.32(2) 1 d R U P A 2
C74' C 1.1666(12) 0.8256(5) 0.085(2) 0.063(7) Uani 0.32(2) 1 d . . P A 2
H74A H 1.1641 0.8551 0.0751 0.075 Uiso 0.32(2) 1 d R U P A 2
C61 C 0.2306(9) 0.8090(5) 0.9108(13) 0.059(3) Uani 0.62(4) 1 d . U P B 1
H61B H 0.1785 0.8234 0.9243 0.071 Uiso 0.62(4) 1 d R U P B 1
C62 C 0.3076(11) 0.8300(6) 0.9108(17) 0.080(5) Uani 0.62(4) 1 d . . P B 1
H62B H 0.3083 0.8595 0.9207 0.095 Uiso 0.62(4) 1 d R U P B 1
C63 C 0.3844(11) 0.8101(5) 0.8949(13) 0.056(3) Uani 0.62(4) 1 d . U P B 1
H63B H 0.4384 0.8245 0.9005 0.067 Uiso 0.62(4) 1 d R U P B 1
C63' C 0.3720(12) 0.8064(7) 0.855(3) 0.052(6) Uani 0.38(4) 1 d . . P B 2
H63A H 0.4214 0.8199 0.8317 0.063 Uiso 0.38(4) 1 d R U P B 2
C62' C 0.293(2) 0.8285(9) 0.860(3) 0.085(10) Uani 0.38(4) 1 d . . P B 2
H62A H 0.2924 0.8584 0.8604 0.102 Uiso 0.38(4) 1 d R U P B 2
C61' C 0.2198(13) 0.8059(7) 0.868(3) 0.056(7) Uani 0.38(4) 1 d . . P B 2
H61A H 0.1648 0.8165 0.8474 0.068 Uiso 0.38(4) 1 d R U P B 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'
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
O1 Cd1 N1 139.99(10) . .
O1 Cd1 O6 118.10(11) . 2_756
N1 Cd1 O6 97.69(11) . 2_756
O1 Cd1 O5 92.82(11) . 2_756
N1 Cd1 O5 123.96(12) . 2_756
O6 Cd1 O5 54.77(11) 2_756 2_756
O1 Cd1 O11 84.23(9) . 3_666
N1 Cd1 O11 87.28(10) . 3_666
O6 Cd1 O11 77.01(9) 2_756 3_666
O5 Cd1 O11 123.11(10) 2_756 3_666
O1 Cd1 O13 80.69(9) . .
N1 Cd1 O13 83.52(10) . .
O6 Cd1 O13 138.99(9) 2_756 .
O5 Cd1 O13 90.58(10) 2_756 .
O11 Cd1 O13 143.70(8) 3_666 .
O1 Cd1 C27 108.38(9) . 2_756
N1 Cd1 C27 111.62(10) . 2_756
O6 Cd1 C27 27.54(10) 2_756 2_756
O5 Cd1 C27 27.32(10) 2_756 2_756
O11 Cd1 C27 101.35(9) 3_666 2_756
O13 Cd1 C27 114.70(10) . 2_756
N7 Cd2 N4 109.48(11) . 1_654
N7 Cd2 O4 104.75(10) . .
N4 Cd2 O4 95.85(9) 1_654 .
N7 Cd2 O9 93.56(9) . 1_654
N4 Cd2 O9 102.18(10) 1_654 1_654
O4 Cd2 O9 148.33(9) . 1_654
N7 Cd2 O10 146.32(9) . 1_654
N4 Cd2 O10 91.32(11) 1_654 1_654
O4 Cd2 O10 98.88(9) . 1_654
O9 Cd2 O10 55.32(8) 1_654 1_654
N7 Cd2 O3 88.83(11) . .
N4 Cd2 O3 149.00(9) 1_654 .
O4 Cd2 O3 54.43(8) . .
O9 Cd2 O3 101.35(9) 1_654 .
O10 Cd2 O3 85.70(11) 1_654 .
N7 Cd2 C47 120.70(10) . 1_654
N4 Cd2 C47 96.64(11) 1_654 1_654
O4 Cd2 C47 124.85(9) . 1_654
O9 Cd2 C47 27.81(9) 1_654 1_654
O10 Cd2 C47 27.54(9) 1_654 1_654
O3 Cd2 C47 94.80(10) . 1_654
N7 Cd2 C20 95.99(11) . .
N4 Cd2 C20 123.25(10) 1_654 .
O4 Cd2 C20 27.59(9) . .
O9 Cd2 C20 126.51(9) 1_654 .
O10 Cd2 C20 93.98(10) 1_654 .
O3 Cd2 C20 26.92(8) . .
C47 Cd2 C20 112.69(10) 1_654 .
N5 Cd3 O8 147.72(10) . .
N5 Cd3 O12 122.99(11) . 2_655
O8 Cd3 O12 89.29(10) . 2_655
N5 Cd3 O11 92.28(10) . 2_655
O8 Cd3 O11 109.00(9) . 2_655
O12 Cd3 O11 54.71(9) 2_655 2_655
N5 Cd3 O13 97.53(11) . 1_554
O8 Cd3 O13 85.95(10) . 1_554
O12 Cd3 O13 81.63(9) 2_655 1_554
O11 Cd3 O13 132.40(8) 2_655 1_554
N5 Cd3 O7 97.39(9) . .
O8 Cd3 O7 53.10(9) . .
O12 Cd3 O7 134.27(9) 2_655 .
O11 Cd3 O7 152.45(8) 2_655 .
O13 Cd3 O7 71.83(9) 1_554 .
N5 Cd3 O6 84.40(12) . 3_766
O8 Cd3 O6 80.42(11) . 3_766
O12 Cd3 O6 117.00(10) 2_655 3_766
O11 Cd3 O6 70.61(8) 2_655 3_766
O13 Cd3 O6 156.50(8) 1_554 3_766
O7 Cd3 O6 84.69(9) . 3_766
N5 Cd3 C54 108.12(10) . 2_655
O8 Cd3 C54 101.43(10) . 2_655
O12 Cd3 C54 27.23(10) 2_655 2_655
O11 Cd3 C54 27.55(9) 2_655 2_655
O13 Cd3 C54 106.65(10) 1_554 2_655
O7 Cd3 C54 154.33(9) . 2_655
O6 Cd3 C54 94.82(9) 3_766 2_655
N5 Cd3 C28 122.21(11) . .
O8 Cd3 C28 26.77(10) . .
O12 Cd3 C28 113.73(11) 2_655 .
O11 Cd3 C28 131.63(10) 2_655 .
O13 Cd3 C28 79.67(10) 1_554 .
O7 Cd3 C28 26.50(9) . .
O6 Cd3 C28 79.56(10) 3_766 .
C54 Cd3 C28 128.19(10) 2_655 .
C55 N1 C56 105.4(3) . .
C55 N1 Cd1 125.2(2) . .
C56 N1 Cd1 127.8(2) . .
C55 N2 C57 108.1(3) . .
C55 N2 H2 125.9 . .
C57 N2 H2 125.9 . .
C65 N3 C66 107.8(3) . .
C65 N3 H3A 126.1 . .
C66 N3 H3A 126.1 . .
C65 N4 C64 106.1(3) . .
C65 N4 Cd2 119.1(3) . 1_456
C64 N4 Cd2 132.7(2) . 1_456
C67 N5 C68 105.9(3) . .
C67 N5 Cd3 127.8(2) . .
C68 N5 Cd3 126.1(2) . .
C67 N6 C69 108.4(3) . .
C67 N6 H6A 125.8 . .
C69 N6 H6A 125.8 . .
C78 N7 C76 105.2(3) . .
C78 N7 Cd2 120.0(3) . .
C76 N7 Cd2 133.7(2) . .
C78 N8 C77 108.0(3) . .
C78 N8 H8 126.0 . .
C77 N8 H8 126.0 . .
C1 O1 Cd1 129.6(2) . .
C20 O3 Cd2 88.9(2) . .
C20 O4 Cd2 96.15(19) . .
C27 O5 Cd1 90.9(2) . 2_746
C27 O6 Cd1 94.2(2) . 2_746
C27 O6 Cd3 152.8(3) . 3_766
Cd1 O6 Cd3 103.10(10) 2_746 3_766
C28 O7 Cd3 82.2(2) . .
C28 O8 Cd3 102.0(2) . .
C47 O9 Cd2 92.76(19) . 1_456
C47 O10 Cd2 90.7(2) . 1_456
C54 O11 Cd3 91.6(2) . 2_645
C54 O11 Cd1 138.2(2) . 3_666
Cd3 O11 Cd1 108.28(8) 2_645 3_666
C54 O12 Cd3 92.6(2) . 2_645
Cd1 O13 Cd3 121.06(10) . 1_556
Cd1 O13 H13A 107.1 . .
Cd3 O13 H13A 107.1 1_556 .
Cd1 O13 H13B 107.1 . .
Cd3 O13 H13B 107.1 1_556 .
H13A O13 H13B 106.8 . .
O1 C1 O2 123.9(3) . .
O1 C1 C2 117.3(3) . .
O2 C1 C2 118.7(3) . .
C7 C2 C3 117.8(3) . .
C7 C2 C1 120.6(3) . .
C3 C2 C1 121.4(3) . .
C4 C3 C2 120.3(4) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 121.4(4) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C6 C5 C4 115.5(3) . .
C6 C5 C8 121.7(3) . .
C4 C5 C8 122.3(3) . .
C5 C6 C7 122.7(3) . .
C5 C6 H6 118.6 . .
C7 C6 H6 118.6 . .
C2 C7 C6 122.1(3) . .
C2 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C9 C8 C13 118.0(3) . .
C9 C8 C5 119.9(3) . .
C13 C8 C5 122.0(3) . .
C10 C9 C8 122.5(3) . .
C10 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
C9 C10 C11 118.1(3) . .
C9 C10 C14 121.1(3) . .
C11 C10 C14 120.8(3) . .
C12 C11 C10 120.8(3) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C13 C12 C11 119.1(3) . .
C13 C12 C21 120.7(3) . .
C11 C12 C21 120.2(3) . .
C12 C13 C8 121.4(3) . .
C12 C13 H13 119.3 . .
C8 C13 H13 119.3 . .
C15 C14 C19 118.1(3) . .
C15 C14 C10 121.6(3) . .
C19 C14 C10 120.3(3) . .
C16 C15 C14 121.1(3) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 C17 121.1(3) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C16 C17 C18 117.7(3) . .
C16 C17 C20 120.9(3) . .
C18 C17 C20 121.3(3) . .
C19 C18 C17 121.2(3) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C14 120.8(3) . .
C18 C19 H19 119.6 . .
C14 C19 H19 119.6 . .
O3 C20 O4 120.2(3) . .
O3 C20 C17 120.7(3) . .
O4 C20 C17 119.1(3) . .
O3 C20 Cd2 64.20(18) . .
O4 C20 Cd2 56.26(16) . .
C17 C20 Cd2 172.3(2) . .
C22 C21 C26 117.8(3) . .
C22 C21 C12 120.5(3) . .
C26 C21 C12 121.7(3) . .
C21 C22 C23 120.8(3) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C24 C23 C22 121.4(3) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C25 118.5(3) . .
C23 C24 C27 120.0(3) . .
C25 C24 C27 121.4(3) . .
C26 C25 C24 120.3(3) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C25 C26 C21 121.1(3) . .
C25 C26 H26 119.4 . .
C21 C26 H26 119.4 . .
O5 C27 O6 119.7(3) . .
O5 C27 C24 121.8(3) . .
O6 C27 C24 118.5(3) . .
O5 C27 Cd1 61.74(19) . 2_746
O6 C27 Cd1 58.25(18) . 2_746
C24 C27 Cd1 172.4(2) . 2_746
O7 C28 O8 122.1(3) . .
O7 C28 C29 120.3(3) . .
O8 C28 C29 117.6(3) . .
O7 C28 Cd3 71.3(2) . .
O8 C28 Cd3 51.28(16) . .
C29 C28 Cd3 164.8(3) . .
C34 C29 C30 118.6(3) . .
C34 C29 C28 119.3(3) . .
C30 C29 C28 121.9(3) . .
C31 C30 C29 120.9(3) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C30 C31 C32 120.6(3) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C33 C32 C31 117.9(3) . .
C33 C32 C35 120.2(3) . .
C31 C32 C35 121.5(3) . .
C34 C33 C32 121.3(3) . .
C34 C33 H33 119.4 . .
C32 C33 H33 119.4 . .
C29 C34 C33 120.4(3) . .
C29 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C36 C35 C40 118.4(3) . .
C36 C35 C32 123.6(3) . .
C40 C35 C32 117.9(3) . .
C35 C36 C37 120.9(3) . .
C35 C36 H36 119.5 . .
C37 C36 H36 119.5 . .
C36 C37 C38 119.0(3) . .
C36 C37 C48 120.6(3) . .
C38 C37 C48 120.3(3) . .
C39 C38 C37 121.2(3) . .
C39 C38 H38 119.4 . .
C37 C38 H38 119.4 . .
C40 C39 C38 118.1(3) . .
C40 C39 C41 120.4(3) . .
C38 C39 C41 121.5(3) . .
C39 C40 C35 122.2(3) . .
C39 C40 H40 118.9 . .
C35 C40 H40 118.9 . .
C46 C41 C42 117.7(3) . .
C46 C41 C39 121.1(3) . .
C42 C41 C39 121.1(3) . .
C43 C42 C41 121.1(3) . .
C43 C42 H42 119.4 . .
C41 C42 H42 119.4 . .
C42 C43 C44 120.8(3) . .
C42 C43 H43 119.6 . .
C44 C43 H43 119.6 . .
C43 C44 C45 118.3(3) . .
C43 C44 C47 120.8(3) . .
C45 C44 C47 120.9(3) . .
C46 C45 C44 121.0(3) . .
C46 C45 H45 119.5 . .
C44 C45 H45 119.5 . .
C45 C46 C41 121.0(3) . .
C45 C46 H46 119.5 . .
C41 C46 H46 119.5 . .
O10 C47 O9 121.1(3) . .
O10 C47 C44 119.6(3) . .
O9 C47 C44 119.4(3) . .
O10 C47 Cd2 61.75(17) . 1_456
O9 C47 Cd2 59.43(16) . 1_456
C44 C47 Cd2 176.2(2) . 1_456
C49 C48 C53 118.4(3) . .
C49 C48 C37 120.3(3) . .
C53 C48 C37 121.3(3) . .
C50 C49 C48 120.1(3) . .
C50 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
C51 C50 C49 121.4(3) . .
C51 C50 H50 119.3 . .
C49 C50 H50 119.3 . .
C50 C51 C52 118.6(3) . .
C50 C51 C54 120.7(3) . .
C52 C51 C54 120.6(3) . .
C53 C52 C51 120.4(3) . .
C53 C52 H52 119.8 . .
C51 C52 H52 119.8 . .
C52 C53 C48 121.1(3) . .
C52 C53 H53 119.4 . .
C48 C53 H53 119.4 . .
O12 C54 O11 120.8(3) . .
O12 C54 C51 120.0(3) . .
O11 C54 C51 119.1(3) . .
O12 C54 Cd3 60.19(17) . 2_645
O11 C54 Cd3 60.88(16) . 2_645
C51 C54 Cd3 173.9(2) . 2_645
N1 C55 N2 111.9(3) . .
N1 C55 H55 124.0 . .
N2 C55 H55 124.0 . .
N1 C56 C57 110.0(3) . .
N1 C56 H56 125.0 . .
C57 C56 H56 125.0 . .
C56 C57 N2 104.6(3) . .
C56 C57 C58 132.6(3) . .
N2 C57 C58 122.8(3) . .
C63' C58 C59 114.0(9) . .
C63' C58 C57 123.0(9) . .
C59 C58 C57 120.9(3) . .
C59 C58 C63 119.7(7) . .
C57 C58 C63 118.4(7) . .
C58 C59 C60 121.9(4) . .
C58 C59 H59 119.1 . .
C60 C59 H59 119.1 . .
C61' C60 C59 118.3(10) . .
C59 C60 C61 117.4(6) . .
C61' C60 C64 118.8(9) . .
C59 C60 C64 120.0(4) . .
C61 C60 C64 121.6(6) . .
C66 C64 N4 107.5(4) . .
C66 C64 C60 129.8(4) . .
N4 C64 C60 122.7(3) . .
N3 C65 N4 111.4(4) . .
N3 C65 H65 124.3 . .
N4 C65 H65 124.3 . .
N3 C66 C64 107.2(4) . .
N3 C66 H66 126.4 . .
C64 C66 H66 126.4 . .
N5 C67 N6 111.2(3) . .
N5 C67 H67 124.4 . .
N6 C67 H67 124.4 . .
C69 C68 N5 110.0(3) . .
C69 C68 H68 125.0 . .
N5 C68 H68 125.0 . .
C68 C69 N6 104.5(3) . .
C68 C69 C70 132.1(3) . .
N6 C69 C70 123.3(3) . .
C75 C70 C71 114.9(5) . .
C75 C70 C69 122.1(4) . .
C71 C70 C69 122.2(3) . .
C71 C70 C75' 118.0(6) . .
C69 C70 C75' 115.1(6) . .
C70 C71 C72 122.2(4) . .
C70 C71 H71 118.9 . .
C72 C71 H71 118.9 . .
C73 C72 C71 117.2(5) . .
C73 C72 C76 121.0(5) . .
C71 C72 C76 120.8(4) . .
C71 C72 C73' 117.9(8) . .
C76 C72 C73' 117.2(7) . .
C77 C76 N7 108.2(4) . .
C77 C76 C72 129.6(4) . .
N7 C76 C72 122.2(3) . .
N8 C77 C76 107.4(4) . .
N8 C77 H77 126.3 . .
C76 C77 H77 126.3 . .
N8 C78 N7 111.2(4) . .
N8 C78 H78 124.4 . .
N7 C78 H78 124.4 . .
C74 C73 C72 120.0(8) . .
C74 C73 H73B 118.7 . .
C72 C73 H73B 121.2 . .
C73 C74 C75 119.3(9) . .
C73 C74 H74B 120.0 . .
C75 C74 H74B 120.7 . .
C70 C75 C74 124.2(7) . .
C70 C75 H75B 114.7 . .
C74 C75 H75B 120.0 . .
C74' C73' C72 119.8(14) . .
C74' C73' H73A 121.2 . .
C72 C73' H73A 117.4 . .
C74' C75' C70 117.3(11) . .
C74' C75' H75A 119.9 . .
C70 C75' H75A 122.1 . .
C75' C74' C73' 120.9(15) . .
C75' C74' H74A 120.1 . .
C73' C74' H74A 119.0 . .
C62 C61 C60 120.9(12) . .
C62 C61 H61B 120.4 . .
C60 C61 H61B 118.4 . .
C61 C62 C63 122.1(16) . .
C61 C62 H62B 119.4 . .
C63 C62 H62B 118.6 . .
C62 C63 C58 117.0(13) . .
C62 C63 H63B 121.3 . .
C58 C63 H63B 121.6 . .
C58 C63' C62' 124.4(19) . .
C58 C63' H63A 114.6 . .
C62' C63' H63A 119.6 . .
C61' C62' C63' 118(2) . .
C61' C62' H62A 121.3 . .
C63' C62' H62A 121.0 . .
C60 C61' C62' 119.5(19) . .
C60 C61' H61A 116.7 . .
C62' C61' H61A 121.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.234(2) .
Cd1 N1 2.252(3) .
Cd1 O6 2.292(3) 2_756
Cd1 O5 2.368(3) 2_756
Cd1 O11 2.392(2) 3_666
Cd1 O13 2.404(2) .
Cd1 C27 2.688(3) 2_756
Cd2 N7 2.255(3) .
Cd2 N4 2.286(3) 1_654
Cd2 O4 2.296(2) .
Cd2 O9 2.332(2) 1_654
Cd2 O10 2.383(2) 1_654
Cd2 O3 2.472(3) .
Cd2 C47 2.705(3) 1_654
Cd2 C20 2.745(3) .
Cd3 N5 2.196(3) .
Cd3 O8 2.198(2) .
Cd3 O12 2.373(3) 2_655
Cd3 O11 2.388(2) 2_655
Cd3 O13 2.466(3) 1_554
Cd3 O7 2.635(3) .
Cd3 O6 2.647(3) 3_766
Cd3 C54 2.732(3) 2_655
Cd3 C28 2.756(4) .
N1 C55 1.311(4) .
N1 C56 1.370(4) .
N2 C55 1.327(4) .
N2 C57 1.373(4) .
N2 H2 0.8600 .
N3 C65 1.313(6) .
N3 C66 1.348(6) .
N3 H3A 0.8600 .
N4 C65 1.318(5) .
N4 C64 1.374(5) .
N4 Cd2 2.286(3) 1_456
N5 C67 1.306(4) .
N5 C68 1.377(4) .
N6 C67 1.340(4) .
N6 C69 1.376(4) .
N6 H6A 0.8600 .
N7 C78 1.336(4) .
N7 C76 1.374(5) .
N8 C78 1.308(6) .
N8 C77 1.345(6) .
N8 H8 0.8600 .
O1 C1 1.256(4) .
O2 C1 1.259(5) .
O3 C20 1.243(4) .
O4 C20 1.279(4) .
O5 C27 1.234(5) .
O5 Cd1 2.368(3) 2_746
O6 C27 1.246(4) .
O6 Cd1 2.292(3) 2_746
O6 Cd3 2.647(3) 3_766
O7 C28 1.241(4) .
O8 C28 1.269(4) .
O9 C47 1.263(4) .
O9 Cd2 2.331(2) 1_456
O10 C47 1.251(4) .
O10 Cd2 2.383(2) 1_456
O11 C54 1.264(4) .
O11 Cd3 2.388(2) 2_645
O11 Cd1 2.392(2) 3_666
O12 C54 1.251(4) .
O12 Cd3 2.373(3) 2_645
O13 Cd3 2.466(3) 1_556
O13 H13A 0.9700 .
O13 H13B 0.9700 .
C1 C2 1.500(5) .
C2 C7 1.320(5) .
C2 C3 1.394(5) .
C3 C4 1.379(5) .
C3 H3 0.9300 .
C4 C5 1.405(5) .
C4 H4 0.9300 .
C5 C6 1.352(5) .
C5 C8 1.487(4) .
C6 C7 1.381(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.391(4) .
C8 C13 1.394(4) .
C9 C10 1.386(4) .
C9 H9 0.9300 .
C10 C11 1.405(4) .
C10 C14 1.488(4) .
C11 C12 1.395(4) .
C11 H11 0.9300 .
C12 C13 1.391(4) .
C12 C21 1.490(4) .
C13 H13 0.9300 .
C14 C15 1.387(4) .
C14 C19 1.389(4) .
C15 C16 1.375(5) .
C15 H15 0.9300 .
C16 C17 1.390(4) .
C16 H16 0.9300 .
C17 C18 1.392(4) .
C17 C20 1.483(5) .
C18 C19 1.377(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C21 C22 1.377(5) .
C21 C26 1.391(5) .
C22 C23 1.384(5) .
C22 H22 0.9300 .
C23 C24 1.367(5) .
C23 H23 0.9300 .
C24 C25 1.386(5) .
C24 C27 1.494(4) .
C25 C26 1.384(5) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 Cd1 2.688(3) 2_746
C28 C29 1.503(4) .
C29 C34 1.380(5) .
C29 C30 1.385(5) .
C30 C31 1.380(5) .
C30 H30 0.9300 .
C31 C32 1.389(4) .
C31 H31 0.9300 .
C32 C33 1.386(4) .
C32 C35 1.485(4) .
C33 C34 1.382(4) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C36 1.390(4) .
C35 C40 1.393(4) .
C36 C37 1.393(4) .
C36 H36 0.9300 .
C37 C38 1.396(4) .
C37 C48 1.484(4) .
C38 C39 1.391(4) .
C38 H38 0.9300 .
C39 C40 1.386(4) .
C39 C41 1.478(4) .
C40 H40 0.9300 .
C41 C46 1.389(4) .
C41 C42 1.398(4) .
C42 C43 1.378(5) .
C42 H42 0.9300 .
C43 C44 1.387(4) .
C43 H43 0.9300 .
C44 C45 1.388(4) .
C44 C47 1.490(5) .
C45 C46 1.381(5) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 Cd2 2.705(3) 1_456
C48 C49 1.391(4) .
C48 C53 1.391(5) .
C49 C50 1.386(4) .
C49 H49 0.9300 .
C50 C51 1.383(5) .
C50 H50 0.9300 .
C51 C52 1.384(5) .
C51 C54 1.493(4) .
C52 C53 1.383(4) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 Cd3 2.732(3) 2_645
C55 H55 0.9300 .
C56 C57 1.372(4) .
C56 H56 0.9300 .
C57 C58 1.464(5) .
C58 C63' 1.29(2) .
C58 C59 1.385(5) .
C58 C63 1.477(16) .
C59 C60 1.393(5) .
C59 H59 0.9300 .
C60 C61' 1.30(2) .
C60 C61 1.449(16) .
C60 C64 1.472(5) .
C64 C66 1.363(5) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C67 H67 0.9300 .
C68 C69 1.369(5) .
C68 H68 0.9300 .
C69 C70 1.467(5) .
C70 C75 1.327(8) .
C70 C71 1.373(5) .
C70 C75' 1.571(15) .
C71 C72 1.389(5) .
C71 H71 0.9300 .
C72 C73 1.360(12) .
C72 C76 1.466(5) .
C72 C73' 1.51(2) .
C76 C77 1.352(5) .
C77 H77 0.9300 .
C78 H78 0.9300 .
C73 C74 1.346(14) .
C73 H73B 0.9600 .
C74 C75 1.361(12) .
C74 H74B 0.9600 .
C75 H75B 0.9599 .
C73' C74' 1.41(3) .
C73' H73A 0.9599 .
C75' C74' 1.39(2) .
C75' H75A 0.9601 .
C74' H74A 0.9602 .
C61 C62 1.38(2) .
C61 H61B 0.9601 .
C62 C63 1.38(2) .
C62 H62B 0.9597 .
C63 H63B 0.9600 .
C63' C62' 1.42(4) .
C63' H63A 0.9600 .
C62' C61' 1.36(4) .
C62' H62A 0.9598 .
C61' H61A 0.9601 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
N2 H2 O9 0.86 1.93 2.775(3) 166.8 .
N3 H3A O1 0.86 2.29 3.014(5) 141.4 1_455
N6 H6A O4 0.86 1.91 2.759(3) 168.6 .
N8 H8 O8 0.86 2.25 2.897(5) 131.8 1_655
N8 H8 O12 0.86 2.53 3.264(5) 144.0 2_755
O13 H13A O2 0.97 1.70 2.584(4) 150.4 .
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 O1 C1 O2 -29.7(7) . .
Cd1 O1 C1 C2 146.7(3) . .
O1 C1 C2 C7 11.4(6) . .
O2 C1 C2 C7 -172.0(5) . .
O1 C1 C2 C3 -163.4(4) . .
O2 C1 C2 C3 13.2(7) . .
C7 C2 C3 C4 2.7(7) . .
C1 C2 C3 C4 177.6(4) . .
C2 C3 C4 C5 0.1(7) . .
C3 C4 C5 C6 -1.0(6) . .
C3 C4 C5 C8 -173.5(4) . .
C4 C5 C6 C7 -0.8(7) . .
C8 C5 C6 C7 171.7(4) . .
C3 C2 C7 C6 -4.6(7) . .
C1 C2 C7 C6 -179.5(5) . .
C5 C6 C7 C2 3.8(8) . .
C6 C5 C8 C9 -24.6(5) . .
C4 C5 C8 C9 147.4(4) . .
C6 C5 C8 C13 157.8(4) . .
C4 C5 C8 C13 -30.1(5) . .
C13 C8 C9 C10 1.2(5) . .
C5 C8 C9 C10 -176.4(3) . .
C8 C9 C10 C11 -0.9(5) . .
C8 C9 C10 C14 177.2(3) . .
C9 C10 C11 C12 0.3(4) . .
C14 C10 C11 C12 -177.7(3) . .
C10 C11 C12 C13 -0.1(4) . .
C10 C11 C12 C21 179.8(3) . .
C11 C12 C13 C8 0.5(4) . .
C21 C12 C13 C8 -179.4(3) . .
C9 C8 C13 C12 -1.0(4) . .
C5 C8 C13 C12 176.6(3) . .
C9 C10 C14 C15 149.7(3) . .
C11 C10 C14 C15 -32.4(5) . .
C9 C10 C14 C19 -31.3(5) . .
C11 C10 C14 C19 146.6(3) . .
C19 C14 C15 C16 1.0(5) . .
C10 C14 C15 C16 -180.0(3) . .
C14 C15 C16 C17 -0.9(5) . .
C15 C16 C17 C18 0.1(5) . .
C15 C16 C17 C20 177.8(3) . .
C16 C17 C18 C19 0.7(5) . .
C20 C17 C18 C19 -177.0(3) . .
C17 C18 C19 C14 -0.6(6) . .
C15 C14 C19 C18 -0.2(5) . .
C10 C14 C19 C18 -179.3(3) . .
Cd2 O3 C20 O4 5.8(3) . .
Cd2 O3 C20 C17 -173.3(3) . .
Cd2 O4 C20 O3 -6.3(4) . .
Cd2 O4 C20 C17 172.8(3) . .
C16 C17 C20 O3 -7.4(5) . .
C18 C17 C20 O3 170.2(4) . .
C16 C17 C20 O4 173.5(3) . .
C18 C17 C20 O4 -8.9(5) . .
C13 C12 C21 C22 -31.7(4) . .
C11 C12 C21 C22 148.4(3) . .
C13 C12 C21 C26 146.6(3) . .
C11 C12 C21 C26 -33.3(4) . .
C26 C21 C22 C23 1.4(5) . .
C12 C21 C22 C23 179.8(3) . .
C21 C22 C23 C24 -1.4(6) . .
C22 C23 C24 C25 -0.2(6) . .
C22 C23 C24 C27 175.7(3) . .
C23 C24 C25 C26 1.7(5) . .
C27 C24 C25 C26 -174.1(3) . .
C24 C25 C26 C21 -1.7(6) . .
C22 C21 C26 C25 0.2(5) . .
C12 C21 C26 C25 -178.2(3) . .
Cd1 O5 C27 O6 -6.0(4) 2_746 .
Cd1 O5 C27 C24 172.3(3) 2_746 .
Cd1 O6 C27 O5 6.2(4) 2_746 .
Cd3 O6 C27 O5 -123.7(5) 3_766 .
Cd1 O6 C27 C24 -172.1(2) 2_746 .
Cd3 O6 C27 C24 58.0(7) 3_766 .
Cd3 O6 C27 Cd1 -129.9(6) 3_766 2_746
C23 C24 C27 O5 163.6(4) . .
C25 C24 C27 O5 -20.6(5) . .
C23 C24 C27 O6 -18.1(5) . .
C25 C24 C27 O6 157.6(3) . .
Cd3 O7 C28 O8 7.9(4) . .
Cd3 O7 C28 C29 -169.2(3) . .
Cd3 O8 C28 O7 -9.6(4) . .
Cd3 O8 C28 C29 167.6(3) . .
O7 C28 C29 C34 177.0(4) . .
O8 C28 C29 C34 -0.2(5) . .
Cd3 C28 C29 C34 39.5(11) . .
O7 C28 C29 C30 1.5(6) . .
O8 C28 C29 C30 -175.7(4) . .
Cd3 C28 C29 C30 -136.0(8) . .
C34 C29 C30 C31 -3.0(6) . .
C28 C29 C30 C31 172.5(4) . .
C29 C30 C31 C32 -1.2(6) . .
C30 C31 C32 C33 4.9(5) . .
C30 C31 C32 C35 -168.3(3) . .
C31 C32 C33 C34 -4.5(5) . .
C35 C32 C33 C34 168.7(3) . .
C30 C29 C34 C33 3.3(6) . .
C28 C29 C34 C33 -172.3(3) . .
C32 C33 C34 C29 0.4(6) . .
C33 C32 C35 C36 141.6(3) . .
C31 C32 C35 C36 -45.4(5) . .
C33 C32 C35 C40 -41.5(4) . .
C31 C32 C35 C40 131.5(3) . .
C40 C35 C36 C37 -0.8(4) . .
C32 C35 C36 C37 176.0(3) . .
C35 C36 C37 C38 0.1(4) . .
C35 C36 C37 C48 179.8(3) . .
C36 C37 C38 C39 0.2(4) . .
C48 C37 C38 C39 -179.6(3) . .
C37 C38 C39 C40 0.4(4) . .
C37 C38 C39 C41 -178.1(3) . .
C38 C39 C40 C35 -1.2(5) . .
C41 C39 C40 C35 177.3(3) . .
C36 C35 C40 C39 1.5(5) . .
C32 C35 C40 C39 -175.6(3) . .
C40 C39 C41 C46 -32.5(5) . .
C38 C39 C41 C46 146.0(3) . .
C40 C39 C41 C42 148.2(3) . .
C38 C39 C41 C42 -33.2(5) . .
C46 C41 C42 C43 0.9(5) . .
C39 C41 C42 C43 -179.9(3) . .
C41 C42 C43 C44 -1.2(5) . .
C42 C43 C44 C45 0.6(5) . .
C42 C43 C44 C47 178.9(3) . .
C43 C44 C45 C46 0.3(5) . .
C47 C44 C45 C46 -178.0(3) . .
C44 C45 C46 C41 -0.6(6) . .
C42 C41 C46 C45 0.0(5) . .
C39 C41 C46 C45 -179.3(3) . .
Cd2 O10 C47 O9 3.6(4) 1_456 .
Cd2 O10 C47 C44 -175.9(3) 1_456 .
Cd2 O9 C47 O10 -3.7(4) 1_456 .
Cd2 O9 C47 C44 175.8(3) 1_456 .
C43 C44 C47 O10 -2.7(5) . .
C45 C44 C47 O10 175.6(3) . .
C43 C44 C47 O9 177.8(3) . .
C45 C44 C47 O9 -3.9(5) . .
C36 C37 C48 C49 -42.4(4) . .
C38 C37 C48 C49 137.3(3) . .
C36 C37 C48 C53 137.5(3) . .
C38 C37 C48 C53 -42.8(4) . .
C53 C48 C49 C50 1.2(5) . .
C37 C48 C49 C50 -178.9(3) . .
C48 C49 C50 C51 -2.6(5) . .
C49 C50 C51 C52 1.6(5) . .
C49 C50 C51 C54 178.1(3) . .
C50 C51 C52 C53 0.9(5) . .
C54 C51 C52 C53 -175.6(3) . .
C51 C52 C53 C48 -2.4(5) . .
C49 C48 C53 C52 1.3(5) . .
C37 C48 C53 C52 -178.6(3) . .
Cd3 O12 C54 O11 -5.7(3) 2_645 .
Cd3 O12 C54 C51 173.0(3) 2_645 .
Cd3 O11 C54 O12 5.6(3) 2_645 .
Cd1 O11 C54 O12 -114.5(4) 3_666 .
Cd3 O11 C54 C51 -173.0(3) 2_645 .
Cd1 O11 C54 C51 66.9(4) 3_666 .
Cd1 O11 C54 Cd3 -120.1(3) 3_666 2_645
C50 C51 C54 O12 165.5(3) . .
C52 C51 C54 O12 -18.1(5) . .
C50 C51 C54 O11 -15.8(5) . .
C52 C51 C54 O11 160.6(3) . .
C56 N1 C55 N2 0.4(4) . .
Cd1 N1 C55 N2 166.9(2) . .
C57 N2 C55 N1 -0.7(4) . .
C55 N1 C56 C57 0.0(4) . .
Cd1 N1 C56 C57 -166.0(2) . .
N1 C56 C57 N2 -0.3(4) . .
N1 C56 C57 C58 178.4(4) . .
C55 N2 C57 C56 0.6(4) . .
C55 N2 C57 C58 -178.3(3) . .
C56 C57 C58 C63' 13(2) . .
N2 C57 C58 C63' -169(2) . .
C56 C57 C58 C59 175.1(4) . .
N2 C57 C58 C59 -6.3(6) . .
C56 C57 C58 C63 -16.0(10) . .
N2 C57 C58 C63 162.5(9) . .
C63' C58 C59 C60 -19.5(19) . .
C57 C58 C59 C60 176.6(4) . .
C63 C58 C59 C60 7.9(10) . .
C58 C59 C60 C61' 25(2) . .
C58 C59 C60 C61 -6.2(10) . .
C58 C59 C60 C64 -174.6(4) . .
C65 N4 C64 C66 -0.4(5) . .
Cd2 N4 C64 C66 -163.6(3) 1_456 .
C65 N4 C64 C60 -179.6(4) . .
Cd2 N4 C64 C60 17.2(6) 1_456 .
C61' C60 C64 C66 10(2) . .
C59 C60 C64 C66 -150.0(5) . .
C61 C60 C64 C66 42.0(12) . .
C61' C60 C64 N4 -171(2) . .
C59 C60 C64 N4 29.0(6) . .
C61 C60 C64 N4 -139.0(10) . .
C66 N3 C65 N4 -0.2(6) . .
C64 N4 C65 N3 0.4(5) . .
Cd2 N4 C65 N3 166.3(3) 1_456 .
C65 N3 C66 C64 -0.1(6) . .
N4 C64 C66 N3 0.3(6) . .
C60 C64 C66 N3 179.5(5) . .
C68 N5 C67 N6 0.0(5) . .
Cd3 N5 C67 N6 -176.7(2) . .
C69 N6 C67 N5 -0.5(5) . .
C67 N5 C68 C69 0.5(5) . .
Cd3 N5 C68 C69 177.3(3) . .
N5 C68 C69 N6 -0.8(5) . .
N5 C68 C69 C70 174.5(4) . .
C67 N6 C69 C68 0.7(4) . .
C67 N6 C69 C70 -175.1(4) . .
C68 C69 C70 C75 14.5(11) . .
N6 C69 C70 C75 -170.9(9) . .
C68 C69 C70 C71 -175.6(4) . .
N6 C69 C70 C71 -1.1(7) . .
C68 C69 C70 C75' -20.5(10) . .
N6 C69 C70 C75' 154.1(9) . .
C75 C70 C71 C72 -15.5(10) . .
C69 C70 C71 C72 174.0(4) . .
C75' C70 C71 C72 19.5(10) . .
C70 C71 C72 C73 17.7(10) . .
C70 C71 C72 C76 -173.5(4) . .
C70 C71 C72 C73' -17.0(11) . .
C78 N7 C76 C77 0.8(5) . .
Cd2 N7 C76 C77 -166.4(3) . .
C78 N7 C76 C72 179.1(4) . .
Cd2 N7 C76 C72 11.8(6) . .
C73 C72 C76 C77 11.4(11) . .
C71 C72 C76 C77 -156.9(5) . .
C73' C72 C76 C77 46.4(12) . .
C73 C72 C76 N7 -166.4(9) . .
C71 C72 C76 N7 25.2(6) . .
C73' C72 C76 N7 -131.4(11) . .
C78 N8 C77 C76 0.0(6) . .
N7 C76 C77 N8 -0.5(5) . .
C72 C76 C77 N8 -178.6(4) . .
C77 N8 C78 N7 0.6(6) . .
C76 N7 C78 N8 -0.9(5) . .
Cd2 N7 C78 N8 168.5(3) . .
C71 C72 C73 C74 -9.5(14) . .
C76 C72 C73 C74 -178.3(10) . .
C72 C73 C74 C75 0.4(19) . .
C71 C70 C75 C74 5.7(14) . .
C69 C70 C75 C74 176.2(10) . .
C73 C74 C75 C70 1.6(19) . .
C71 C72 C73' C74' 12.9(19) . .
C76 C72 C73' C74' 170.3(13) . .
C71 C70 C75' C74' -18.0(17) . .
C69 C70 C75' C74' -174.3(12) . .
C70 C75' C74' C73' 15(2) . .
C72 C73' C74' C75' -13(3) . .
C59 C60 C61 C62 6.3(14) . .
C64 C60 C61 C62 174.6(9) . .
C60 C61 C62 C63 -8.6(19) . .
C61 C62 C63 C58 9.9(19) . .
C59 C58 C63 C62 -9.4(14) . .
C57 C58 C63 C62 -178.4(10) . .
C59 C58 C63' C62' 10(3) . .
C57 C58 C63' C62' 173.1(16) . .
C58 C63' C62' C61' -5(4) . .
C59 C60 C61' C62' -19(3) . .
C64 C60 C61' C62' -179.4(16) . .
C63' C62' C61' C60 9(3) . .
