#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:14:52 +0100 (dom 17 de nov de 2019) $
#$Revision: 230423 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/71/7057115.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_7057115
loop_
_publ_author_name
'Zhang, Zongyao'
'Xu, Lijin'
'Cao, Rui'
_publ_section_title
;
 Structures and single crystal to single crystal transformations of
 cadmium frameworks using a flexible tripodal ligand
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5593
_journal_paper_doi               10.1039/C7NJ05125E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C74 H78 Cd2 N14 O8'
_chemical_formula_weight         1516.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-03-03 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.133(19)
_cell_angle_beta                 92.04(3)
_cell_angle_gamma                92.143(19)
_cell_formula_units_Z            2
_cell_length_a                   14.180(9)
_cell_length_b                   15.386(8)
_cell_length_c                   18.466(12)
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.46
_cell_volume                     3946(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_av_unetI/netI     0.1793
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36826
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         2.250
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       Block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         16017
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0708
_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)+(0.0682P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8330
_reflns_number_total             16017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj05125e2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7057111--7057115.cif.'
_cod_database_code               7057115
_shelx_shelxl_version_number     2018/1
_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   0.890
_shelx_estimated_absorpt_t_max   0.916
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.2140(5) 0.5654(4) -0.1453(4) 0.0315(16) Uani 1 1 d . . . . .
C2 C 0.2086(6) 0.6594(5) -0.1575(5) 0.071(3) Uani 1 1 d . . . . .
H2A H 0.201382 0.699455 -0.110108 0.106 Uiso 1 1 calc R U . . .
H2B H 0.154175 0.663256 -0.190835 0.106 Uiso 1 1 calc R U . . .
H2C H 0.266593 0.676361 -0.179602 0.106 Uiso 1 1 calc R U . . .
C3 C 0.3813(4) 0.2491(4) -0.1690(3) 0.0256(15) Uani 1 1 d . . . . .
C4 C 0.4389(6) 0.1717(5) -0.1908(5) 0.065(3) Uani 1 1 d . . . . .
H4A H 0.433117 0.132726 -0.154926 0.098 Uiso 1 1 calc R U . . .
H4B H 0.505169 0.191561 -0.192276 0.098 Uiso 1 1 calc R U . . .
H4C H 0.416820 0.139330 -0.239858 0.098 Uiso 1 1 calc R U . . .
C5 C 0.4007(4) 0.4106(4) 0.0063(3) 0.0254(15) Uani 1 1 d . . . . .
H5 H 0.421245 0.352119 -0.009420 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3252(4) 0.5291(4) 0.0130(3) 0.0299(16) Uani 1 1 d . . . . .
H6 H 0.281399 0.570886 0.002727 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3907(4) 0.5438(4) 0.0703(3) 0.0299(16) Uani 1 1 d . . . . .
H7 H 0.401149 0.596600 0.106532 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5082(4) 0.4489(4) 0.1200(3) 0.0272(15) Uani 1 1 d . . . . .
H8A H 0.545965 0.503802 0.141625 0.033 Uiso 1 1 calc R U . . .
H8B H 0.551624 0.404790 0.095365 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4598(4) 0.4131(4) 0.1812(3) 0.0216(14) Uani 1 1 d . . . . .
C10 C 0.4739(4) 0.3294(4) 0.1932(3) 0.0274(15) Uani 1 1 d . . . . .
H10 H 0.516836 0.293363 0.164053 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4265(4) 0.2964(5) 0.2474(4) 0.0338(17) Uani 1 1 d . . . . .
H11 H 0.436746 0.238074 0.255024 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3638(4) 0.3492(4) 0.2906(3) 0.0277(15) Uani 1 1 d . . . . .
H12 H 0.330393 0.326536 0.327115 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3498(4) 0.4354(4) 0.2802(3) 0.0217(14) Uani 1 1 d . . . . .
C14 C 0.3968(4) 0.4666(4) 0.2252(3) 0.0184(13) Uani 1 1 d . . . . .
H14 H 0.386488 0.524734 0.217139 0.022 Uiso 1 1 calc R U . . .
C15 C 0.2805(4) 0.4940(4) 0.3237(3) 0.0215(14) Uani 1 1 d . . . . .
H15A H 0.296606 0.556519 0.321193 0.026 Uiso 1 1 calc R U . . .
H15B H 0.216401 0.478818 0.300778 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2065(3) 0.5423(4) 0.4377(3) 0.0242(15) Uani 1 1 d . . . . .
H16A H 0.214631 0.601670 0.424930 0.029 Uiso 1 1 calc R U . . .
H16B H 0.216459 0.549754 0.491960 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1064(4) 0.5074(4) 0.4167(3) 0.0229(14) Uani 1 1 d . . . . .
C18 C 0.0345(4) 0.5672(4) 0.4313(3) 0.0245(15) Uani 1 1 d . . . . .
H18 H 0.050105 0.628064 0.450503 0.029 Uiso 1 1 calc R U . . .
C19 C -0.0592(4) 0.5383(5) 0.4180(3) 0.0271(15) Uani 1 1 d . . . . .
C20 C -0.0818(4) 0.4498(5) 0.3887(3) 0.0321(17) Uani 1 1 d . . . . .
H20 H -0.146031 0.429915 0.378990 0.039 Uiso 1 1 calc R U . . .
C21 C -0.0116(4) 0.3907(5) 0.3738(3) 0.0329(17) Uani 1 1 d . . . . .
H21 H -0.027453 0.330075 0.353690 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0829(4) 0.4192(4) 0.3880(3) 0.0277(15) Uani 1 1 d . . . . .
H22 H 0.131248 0.377935 0.377912 0.033 Uiso 1 1 calc R U . . .
C23 C -0.1354(4) 0.6059(5) 0.4351(3) 0.0411(19) Uani 1 1 d . . . . .
H23A H -0.193973 0.575553 0.446993 0.049 Uiso 1 1 calc R U . . .
H23B H -0.114380 0.651069 0.479077 0.049 Uiso 1 1 calc R U . . .
C24 C -0.1880(4) 0.6076(5) 0.3051(3) 0.0291(16) Uani 1 1 d . . . . .
H24 H -0.202202 0.545679 0.291434 0.035 Uiso 1 1 calc R U . . .
C25 C -0.1425(5) 0.7379(5) 0.3715(4) 0.0417(19) Uani 1 1 d . . . . .
H25 H -0.119169 0.783525 0.411033 0.050 Uiso 1 1 calc R U . . .
C26 C -0.1696(5) 0.7477(5) 0.3024(4) 0.0446(19) Uani 1 1 d . . . . .
H26 H -0.169853 0.802048 0.285268 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3734(4) 0.5170(4) 0.4389(3) 0.0244(14) Uani 1 1 d . . . . .
H27A H 0.382815 0.581466 0.440630 0.029 Uiso 1 1 calc R U . . .
H27B H 0.424018 0.486549 0.409721 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3804(4) 0.4992(4) 0.5161(3) 0.0254(15) Uani 1 1 d . . . . .
C29 C 0.3818(4) 0.5700(5) 0.5763(3) 0.0326(17) Uani 1 1 d . . . . .
H29 H 0.378069 0.628856 0.568043 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3885(4) 0.5554(5) 0.6480(4) 0.0385(19) Uani 1 1 d . . . . .
H30 H 0.389065 0.604020 0.688436 0.046 Uiso 1 1 calc R U . . .
C31 C 0.3945(4) 0.4699(6) 0.6607(3) 0.0400(19) Uani 1 1 d . U . . .
H31 H 0.398790 0.460393 0.709971 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3943(4) 0.3979(5) 0.6021(3) 0.0282(15) Uani 1 1 d . U . . .
C33 C 0.3865(4) 0.4149(5) 0.5297(3) 0.0271(16) Uani 1 1 d . . . . .
H33 H 0.385361 0.366336 0.489070 0.033 Uiso 1 1 calc R U . . .
C34 C 0.3992(4) 0.3057(5) 0.6163(4) 0.0431(19) Uani 1 1 d . . . . .
H34A H 0.373398 0.303824 0.665160 0.052 Uiso 1 1 calc R U . . .
H34B H 0.359066 0.265069 0.578474 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5433(5) 0.2391(5) 0.5536(4) 0.046(2) Uani 1 1 d . . . . .
H35 H 0.519873 0.231020 0.503828 0.055 Uiso 1 1 calc R U . . .
C36 C 0.5546(4) 0.2741(4) 0.6738(4) 0.0345(17) Uani 1 1 d . . . . .
H36 H 0.539482 0.295277 0.723642 0.041 Uiso 1 1 calc R U . . .
C37 C 0.6287(5) 0.2186(5) 0.5770(4) 0.047(2) Uani 1 1 d . . . . .
H37 H 0.676282 0.192749 0.545895 0.057 Uiso 1 1 calc R U . . .
C39 C 0.6956(5) 0.2144(5) 0.8577(5) 0.048(2) Uani 1 1 d . . . . .
C40 C 0.6703(7) 0.2031(6) 0.9341(5) 0.074(3) Uani 1 1 d . . . . .
H40A H 0.728169 0.204338 0.965036 0.111 Uiso 1 1 calc R U . . .
H40B H 0.635441 0.146179 0.930976 0.111 Uiso 1 1 calc R U . . .
H40C H 0.630864 0.251423 0.956048 0.111 Uiso 1 1 calc R U . . .
C41 C 0.8376(4) 0.4106(4) 0.8141(3) 0.0252(14) Uani 1 1 d . . . . .
H41 H 0.782580 0.414280 0.842245 0.030 Uiso 1 1 calc R U . . .
C42 C 0.9395(4) 0.3657(4) 0.7343(3) 0.0300(16) Uani 1 1 d . . . . .
H42 H 0.969980 0.330505 0.694649 0.036 Uiso 1 1 calc R U . . .
C43 C 0.9745(4) 0.4429(4) 0.7743(3) 0.0335(17) Uani 1 1 d . . . . .
H43 H 1.033167 0.472110 0.768384 0.040 Uiso 1 1 calc R U . . .
C44 C 0.9181(4) 0.5499(4) 0.8847(3) 0.0252(14) Uani 1 1 d . . . . .
H44A H 0.985661 0.561910 0.900146 0.030 Uiso 1 1 calc R U . . .
H44B H 0.884534 0.536688 0.927752 0.030 Uiso 1 1 calc R U . . .
C45 C 0.9131(4) 0.6641(4) 0.8044(3) 0.0264(15) Uani 1 1 d . . . . .
H45 H 0.959836 0.633334 0.775383 0.032 Uiso 1 1 calc R U . . .
C46 C 0.8796(4) 0.6318(4) 0.8643(3) 0.0199(13) Uani 1 1 d . . . . .
C47 C 0.8092(4) 0.6769(4) 0.9053(3) 0.0212(14) Uani 1 1 d . . . . .
H47 H 0.784789 0.654561 0.945664 0.025 Uiso 1 1 calc R U . . .
C48 C 0.7749(4) 0.7526(4) 0.8880(3) 0.0211(14) Uani 1 1 d . . . . .
C49 C 0.8098(4) 0.7852(4) 0.8281(3) 0.0265(15) Uani 1 1 d . . . . .
H49 H 0.785967 0.837708 0.815970 0.032 Uiso 1 1 calc R U . . .
C50 C 0.8786(4) 0.7415(4) 0.7866(3) 0.0292(15) Uani 1 1 d . . . . .
H50 H 0.902541 0.763855 0.746056 0.035 Uiso 1 1 calc R U . . .
C51 C 0.6986(4) 0.8009(4) 0.9321(3) 0.0271(15) Uani 1 1 d . . . . .
H51A H 0.638443 0.791531 0.902176 0.033 Uiso 1 1 calc R U . . .
H51B H 0.689515 0.775569 0.976882 0.033 Uiso 1 1 calc R U . . .
C52 C 0.7919(4) 0.9137(4) 1.0163(3) 0.0304(16) Uani 1 1 d . . . . .
H52A H 0.838123 0.866443 1.008939 0.036 Uiso 1 1 calc R U . . .
H52B H 0.759842 0.910957 1.062571 0.036 Uiso 1 1 calc R U . . .
C53 C 0.8437(4) 1.0011(4) 1.0247(3) 0.0234(14) Uani 1 1 d . . . . .
C54 C 0.8725(4) 1.0341(4) 0.9643(3) 0.0287(15) Uani 1 1 d . . . . .
H54 H 0.853234 1.002308 0.916390 0.034 Uiso 1 1 calc R U . . .
C55 C 0.9279(4) 1.1111(4) 0.9702(3) 0.0255(14) Uani 1 1 d . . . . .
C56 C 0.9553(4) 1.1574(4) 1.0400(4) 0.0340(17) Uani 1 1 d . . . . .
H56 H 0.994953 1.209584 1.045431 0.041 Uiso 1 1 calc R U . . .
C57 C 0.9253(4) 1.1280(4) 1.1023(4) 0.0336(16) Uani 1 1 d . . . . .
H57 H 0.942738 1.160987 1.150198 0.040 Uiso 1 1 calc R U . . .
C58 C 0.8700(4) 1.0507(4) 1.0943(3) 0.0335(16) Uani 1 1 d . . . . .
H58 H 0.849579 1.030904 1.137039 0.040 Uiso 1 1 calc R U . . .
C59 C 0.9573(5) 1.1382(4) 0.8995(4) 0.0342(17) Uani 1 1 d . . . . .
H59A H 0.999814 1.093517 0.874292 0.041 Uiso 1 1 calc R U . . .
H59B H 0.900351 1.137009 0.866735 0.041 Uiso 1 1 calc R U . . .
C60 C 0.9679(4) 1.3062(4) 0.9344(4) 0.0320(16) Uani 1 1 d . . . . .
H60 H 0.906129 1.316797 0.951390 0.038 Uiso 1 1 calc R U . . .
N12 N 1.1152(3) 1.3275(3) 0.9030(3) 0.0265(12) Uani 1 1 d . . . . .
C62 C 1.0940(4) 1.2417(4) 0.8902(3) 0.0280(15) Uani 1 1 d . . . . .
H62 H 1.136028 1.197375 0.870452 0.034 Uiso 1 1 calc R U . . .
C63 C 0.6362(4) 0.9452(4) 0.9707(4) 0.0359(17) Uani 1 1 d . . . . .
H63A H 0.654644 1.007971 0.991682 0.043 Uiso 1 1 calc R U . . .
H63B H 0.601527 0.920872 1.008493 0.043 Uiso 1 1 calc R U . . .
C64 C 0.5715(5) 0.9410(4) 0.9031(4) 0.0407(19) Uani 1 1 d . . . . .
C65 C 0.4792(5) 0.9073(5) 0.8990(5) 0.054(2) Uani 1 1 d . . . . .
H65 H 0.454860 0.885677 0.939747 0.065 Uiso 1 1 calc R U . . .
C66 C 0.4215(6) 0.9047(6) 0.8357(6) 0.072(3) Uani 1 1 d . . . . .
H66 H 0.357501 0.883436 0.834286 0.086 Uiso 1 1 calc R U . . .
C67 C 0.4563(6) 0.9322(6) 0.7765(6) 0.066(3) Uani 1 1 d . . . . .
H67 H 0.417324 0.928495 0.733053 0.079 Uiso 1 1 calc R U . . .
C68 C 0.5485(6) 0.9657(5) 0.7787(5) 0.056(2) Uani 1 1 d . . . . .
C69 C 0.6061(5) 0.9697(4) 0.8424(4) 0.0414(19) Uani 1 1 d . . . . .
H69 H 0.669535 0.992245 0.843871 0.050 Uiso 1 1 calc R U . . .
C70 C 0.5885(7) 0.9984(6) 0.7132(5) 0.072(3) Uani 1 1 d . . . . .
H70A H 0.535908 1.015851 0.683117 0.087 Uiso 1 1 calc R U . . .
H70B H 0.630214 1.051730 0.731456 0.087 Uiso 1 1 calc R U . . .
N13 N 0.6421(5) 0.9316(5) 0.6664(4) 0.067(2) Uani 1 1 d D U . . .
N14A N 0.7892(8) 0.8784(9) 0.6351(8) 0.083(6) Uani 0.496(14) 1 d DG U P A 1
C71A C 0.7406(9) 0.9470(10) 0.6727(10) 0.075(6) Uani 0.496(14) 1 d DG U P A 1
H71A H 0.770641 0.999888 0.700397 0.090 Uiso 0.496(14) 1 calc R U P A 1
C74A C 0.7186(11) 0.8264(11) 0.5921(9) 0.116(10) Uani 0.496(14) 1 d DG U P A 1
H74A H 0.726818 0.783756 0.548473 0.139 Uiso 0.496(14) 1 calc R U P A 1
C75A C 0.6342(10) 0.8479(10) 0.6242(10) 0.062(5) Uani 0.496(14) 1 d DG U P A 1
H75A H 0.578699 0.810213 0.617895 0.074 Uiso 0.496(14) 1 calc R U P A 1
C71B C 0.7224(13) 0.9014(13) 0.6562(13) 0.090(7) Uani 0.504(14) 1 d D U P A 2
H71B H 0.779637 0.929563 0.678913 0.108 Uiso 0.504(14) 1 calc R U P A 2
C74B C 0.6269(10) 0.8100(10) 0.5768(9) 0.054(5) Uani 0.504(14) 1 d D U P A 2
H74B H 0.606420 0.765584 0.535432 0.065 Uiso 0.504(14) 1 calc R U P A 2
C75B C 0.5731(13) 0.8710(11) 0.6148(9) 0.065(6) Uani 0.504(14) 1 d D U P A 2
H75B H 0.506553 0.875068 0.610221 0.078 Uiso 0.504(14) 1 calc R U P A 2
N14B N 0.7156(10) 0.8226(11) 0.6077(9) 0.071(6) Uani 0.504(14) 1 d D U P A 2
C76 C 0.8782(5) 0.1214(5) 0.6254(5) 0.0384(19) Uani 1 1 d . U . . .
Cd1 Cd 0.25074(3) 0.38615(3) -0.13728(3) 0.02631(14) Uani 1 1 d . . . . .
Cd2 Cd 0.76489(3) 0.22316(3) 0.72245(3) 0.03953(17) Uani 1 1 d . . . . .
N1 N 0.3317(3) 0.4455(3) -0.0273(3) 0.0265(12) Uani 1 1 d . . . . .
N2 N 0.4381(3) 0.4681(3) 0.0654(2) 0.0228(12) Uani 1 1 d . . . . .
N3 N 0.2798(3) 0.4856(3) 0.4019(2) 0.0212(11) Uani 1 1 d . . . . .
N4 N -0.1554(3) 0.6497(4) 0.3732(3) 0.0326(14) Uani 1 1 d . . . . .
N5 N -0.1972(3) 0.6640(4) 0.2606(3) 0.0330(13) Uani 1 1 d . . . . .
N6 N 0.4963(4) 0.2738(4) 0.6151(3) 0.0368(14) Uani 1 1 d . . . . .
N7 N 0.6369(3) 0.2406(4) 0.6525(3) 0.0368(14) Uani 1 1 d . . . . .
N8 N 0.8531(3) 0.3453(3) 0.7592(3) 0.0232(12) Uani 1 1 d . . . . .
N9 N 0.9095(3) 0.4716(3) 0.8253(3) 0.0212(11) Uani 1 1 d . . . . .
N10 N 0.7210(3) 0.8959(3) 0.9541(3) 0.0239(12) Uani 1 1 d . . . . .
N11 N 1.0047(3) 1.2247(3) 0.9087(3) 0.0281(12) Uani 1 1 d . . . . .
C61 C 1.0363(4) 1.3676(4) 0.9308(3) 0.0264(15) Uani 1 1 d . . . . .
H61 H 1.030772 1.429842 0.945347 0.032 Uiso 1 1 calc R U . . .
O1 O 0.3057(3) 0.2407(4) -0.1410(3) 0.0678(17) Uani 1 1 d . . . . .
O2 O 0.4081(3) 0.3241(3) -0.1844(2) 0.0403(12) Uani 1 1 d . . . . .
O3 O 0.2777(3) 0.5201(3) -0.1755(2) 0.0415(12) Uani 1 1 d . . . . .
O4 O 0.1550(3) 0.5366(3) -0.1066(3) 0.0512(14) Uani 1 1 d . . . . .
O5 O 0.8491(5) 0.1739(5) 0.6015(3) 0.093(2) Uani 1 1 d . . . . .
O6 O 0.8748(6) 0.1168(6) 0.6873(5) 0.134(3) Uani 1 1 d . U . . .
O7 O 0.7407(4) 0.1540(4) 0.8174(3) 0.0709(17) Uani 1 1 d . . . . .
O8 O 0.6721(4) 0.2803(3) 0.8323(3) 0.0553(15) Uani 1 1 d . . . . .
C77 C 0.9447(9) 0.0604(9) 0.5781(7) 0.146(5) Uani 1 1 d . U . . .
H77A H 0.907746 0.011684 0.546319 0.220 Uiso 1 1 calc R U . . .
H77B H 0.988867 0.036207 0.610322 0.220 Uiso 1 1 calc R U . . .
H77C H 0.980209 0.094252 0.547410 0.220 Uiso 1 1 calc R U . . .
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
O3 C1 O4 123.1(7) . .
O3 C1 C2 117.7(7) . .
O4 C1 C2 119.2(7) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O1 C3 O2 120.4(6) . .
O1 C3 C4 120.0(7) . .
O2 C3 C4 119.4(6) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5 N2 111.6(5) . .
N1 C5 H5 124.2 . .
N2 C5 H5 124.2 . .
C7 C6 N1 109.9(6) . .
C7 C6 H6 125.1 . .
N1 C6 H6 125.1 . .
N2 C7 C6 106.3(5) . .
N2 C7 H7 126.8 . .
C6 C7 H7 126.8 . .
N2 C8 C9 110.7(4) . .
N2 C8 H8A 109.5 . .
C9 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
C10 C9 C14 119.2(6) . .
C10 C9 C8 121.8(5) . .
C14 C9 C8 119.0(6) . .
C9 C10 C11 121.1(6) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C10 C11 C12 119.6(7) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C11 C12 C13 120.2(6) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 119.3(5) . .
C14 C13 C15 118.5(6) . .
C12 C13 C15 122.2(5) . .
C13 C14 C9 120.6(6) . .
C13 C14 H14 119.7 . .
C9 C14 H14 119.7 . .
N3 C15 C13 113.0(5) . .
N3 C15 H15A 109.0 . .
C13 C15 H15A 109.0 . .
N3 C15 H15B 109.0 . .
C13 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
N3 C16 C17 114.6(5) . .
N3 C16 H16A 108.6 . .
C17 C16 H16A 108.6 . .
N3 C16 H16B 108.6 . .
C17 C16 H16B 108.6 . .
H16A C16 H16B 107.6 . .
C22 C17 C18 119.3(5) . .
C22 C17 C16 123.1(5) . .
C18 C17 C16 117.5(5) . .
C19 C18 C17 120.4(6) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C18 C19 C20 119.7(6) . .
C18 C19 C23 118.6(6) . .
C20 C19 C23 121.7(5) . .
C21 C20 C19 120.2(5) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 120.3(6) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C17 C22 C21 120.0(6) . .
C17 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
N4 C23 C19 111.9(5) . .
N4 C23 H23A 109.2 . .
C19 C23 H23A 109.2 . .
N4 C23 H23B 109.2 . .
C19 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
N5 C24 N4 110.9(6) . .
N5 C24 H24 124.6 . .
N4 C24 H24 124.6 . .
C26 C25 N4 106.7(6) . .
C26 C25 H25 126.6 . .
N4 C25 H25 126.6 . .
C25 C26 N5 108.5(7) . .
C25 C26 H26 125.8 . .
N5 C26 H26 125.8 . .
N3 C27 C28 111.4(5) . .
N3 C27 H27A 109.4 . .
C28 C27 H27A 109.4 . .
N3 C27 H27B 109.4 . .
C28 C27 H27B 109.4 . .
H27A C27 H27B 108.0 . .
C33 C28 C29 118.4(6) . .
C33 C28 C27 121.9(5) . .
C29 C28 C27 119.6(6) . .
C30 C29 C28 120.7(7) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C31 C30 C29 120.1(6) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 120.8(6) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C31 C32 C33 117.8(7) . .
C31 C32 C34 120.4(6) . .
C33 C32 C34 121.7(6) . .
C28 C33 C32 122.1(6) . .
C28 C33 H33 118.9 . .
C32 C33 H33 118.9 . .
N6 C34 C32 113.0(5) . .
N6 C34 H34A 109.0 . .
C32 C34 H34A 109.0 . .
N6 C34 H34B 109.0 . .
C32 C34 H34B 109.0 . .
H34A C34 H34B 107.8 . .
C37 C35 N6 106.9(6) . .
C37 C35 H35 126.6 . .
N6 C35 H35 126.6 . .
N7 C36 N6 110.5(6) . .
N7 C36 H36 124.7 . .
N6 C36 H36 124.7 . .
C35 C37 N7 109.6(6) . .
C35 C37 H37 125.2 . .
N7 C37 H37 125.2 . .
O8 C39 O7 119.2(8) . .
O8 C39 C40 121.6(7) . .
O7 C39 C40 119.1(8) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N8 C41 N9 111.3(5) . .
N8 C41 H41 124.4 . .
N9 C41 H41 124.4 . .
C43 C42 N8 109.6(5) . .
C43 C42 H42 125.2 . .
N8 C42 H42 125.2 . .
C42 C43 N9 106.6(5) . .
C42 C43 H43 126.7 . .
N9 C43 H43 126.7 . .
N9 C44 C46 114.2(5) . .
N9 C44 H44A 108.7 . .
C46 C44 H44A 108.7 . .
N9 C44 H44B 108.7 . .
C46 C44 H44B 108.7 . .
H44A C44 H44B 107.6 . .
C46 C45 C50 120.6(6) . .
C46 C45 H45 119.7 . .
C50 C45 H45 119.7 . .
C45 C46 C47 118.8(6) . .
C45 C46 C44 120.7(5) . .
C47 C46 C44 120.5(6) . .
C48 C47 C46 121.0(6) . .
C48 C47 H47 119.5 . .
C46 C47 H47 119.5 . .
C47 C48 C49 119.7(5) . .
C47 C48 C51 120.9(6) . .
C49 C48 C51 119.4(6) . .
C50 C49 C48 120.3(6) . .
C50 C49 H49 119.8 . .
C48 C49 H49 119.8 . .
C49 C50 C45 119.6(6) . .
C49 C50 H50 120.2 . .
C45 C50 H50 120.2 . .
N10 C51 C48 112.5(5) . .
N10 C51 H51A 109.1 . .
C48 C51 H51A 109.1 . .
N10 C51 H51B 109.1 . .
C48 C51 H51B 109.1 . .
H51A C51 H51B 107.8 . .
N10 C52 C53 113.8(5) . .
N10 C52 H52A 108.8 . .
C53 C52 H52A 108.8 . .
N10 C52 H52B 108.8 . .
C53 C52 H52B 108.8 . .
H52A C52 H52B 107.7 . .
C54 C53 C58 117.2(6) . .
C54 C53 C52 121.6(5) . .
C58 C53 C52 121.1(6) . .
C53 C54 C55 123.2(6) . .
C53 C54 H54 118.4 . .
C55 C54 H54 118.4 . .
C56 C55 C54 118.2(6) . .
C56 C55 C59 123.9(6) . .
C54 C55 C59 117.8(5) . .
C55 C56 C57 120.5(6) . .
C55 C56 H56 119.8 . .
C57 C56 H56 119.8 . .
C58 C57 C56 119.7(6) . .
C58 C57 H57 120.2 . .
C56 C57 H57 120.2 . .
C57 C58 C53 121.3(6) . .
C57 C58 H58 119.4 . .
C53 C58 H58 119.4 . .
N11 C59 C55 115.3(5) . .
N11 C59 H59A 108.4 . .
C55 C59 H59A 108.4 . .
N11 C59 H59B 108.4 . .
C55 C59 H59B 108.4 . .
H59A C59 H59B 107.5 . .
C61 C60 N11 106.7(5) . .
C61 C60 H60 126.7 . .
N11 C60 H60 126.7 . .
C62 N12 C61 105.9(5) . .
C62 N12 Cd1 122.5(4) . 1_666
C61 N12 Cd1 130.6(4) . 1_666
N12 C62 N11 111.3(5) . .
N12 C62 H62 124.3 . .
N11 C62 H62 124.3 . .
N10 C63 C64 112.4(5) . .
N10 C63 H63A 109.1 . .
C64 C63 H63A 109.1 . .
N10 C63 H63B 109.1 . .
C64 C63 H63B 109.1 . .
H63A C63 H63B 107.9 . .
C69 C64 C65 118.5(8) . .
C69 C64 C63 119.1(6) . .
C65 C64 C63 122.4(8) . .
C64 C65 C66 120.8(9) . .
C64 C65 H65 119.6 . .
C66 C65 H65 119.6 . .
C67 C66 C65 120.1(9) . .
C67 C66 H66 120.0 . .
C65 C66 H66 120.0 . .
C66 C67 C68 120.5(9) . .
C66 C67 H67 119.8 . .
C68 C67 H67 119.8 . .
C67 C68 C69 119.5(9) . .
C67 C68 C70 121.2(9) . .
C69 C68 C70 119.2(8) . .
C64 C69 C68 120.6(8) . .
C64 C69 H69 119.7 . .
C68 C69 H69 119.7 . .
N13 C70 C68 112.8(7) . .
N13 C70 H70A 109.0 . .
C68 C70 H70A 109.0 . .
N13 C70 H70B 109.0 . .
C68 C70 H70B 109.0 . .
H70A C70 H70B 107.8 . .
C75A N13 C71A 101.4(10) . .
C71B N13 C70 144.3(12) . .
C75A N13 C70 142.6(9) . .
C71A N13 C70 114.9(8) . .
C71B N13 C75B 107.5(12) . .
C70 N13 C75B 107.9(9) . .
C71A N14A C74A 102.6 . .
N14A C71A N13 113.5(7) . .
N14A C71A H71A 123.3 . .
N13 C71A H71A 123.3 . .
C75A C74A N14A 107.4 . .
C75A C74A H74A 126.3 . .
N14A C74A H74A 126.3 . .
N13 C75A C74A 109.9(6) . .
N13 C75A H75A 125.0 . .
C74A C75A H75A 125.0 . .
N13 C71B N14B 110.0(16) . .
N13 C71B H71B 125.0 . .
N14B C71B H71B 125.0 . .
C75B C74B N14B 108.0(16) . .
C75B C74B H74B 126.0 . .
N14B C74B H74B 126.0 . .
C74B C75B N13 104.2(14) . .
C74B C75B H75B 127.9 . .
N13 C75B H75B 127.9 . .
C74B N14B C71B 109.1(15) . .
O5 C76 O6 124.5(8) . .
O5 C76 C77 116.8(10) . .
O6 C76 C77 117.5(10) . .
O5 C76 Cd2 69.1(5) . .
O6 C76 Cd2 56.5(5) . .
C77 C76 Cd2 174.0(8) . .
N12 Cd1 N1 101.80(17) 1_444 .
N12 Cd1 O3 129.94(17) 1_444 .
N1 Cd1 O3 88.87(17) . .
N12 Cd1 N5 90.45(18) 1_444 2_565
N1 Cd1 N5 167.74(17) . 2_565
O3 Cd1 N5 83.62(18) . 2_565
N12 Cd1 O1 83.51(17) 1_444 .
N1 Cd1 O1 94.01(19) . .
O3 Cd1 O1 145.05(17) . .
N5 Cd1 O1 86.7(2) 2_565 .
N12 Cd1 O2 135.18(17) 1_444 .
N1 Cd1 O2 87.20(15) . .
O3 Cd1 O2 93.59(17) . .
N5 Cd1 O2 83.62(16) 2_565 .
O1 Cd1 O2 51.89(16) . .
N8 Cd2 N7 113.81(19) . .
N8 Cd2 O7 110.5(2) . .
N7 Cd2 O7 116.5(2) . .
N8 Cd2 O6 103.1(3) . .
N7 Cd2 O6 123.9(3) . .
O7 Cd2 O6 85.3(3) . .
N8 Cd2 O8 84.50(17) . .
N7 Cd2 O8 87.3(2) . .
O7 Cd2 O8 54.44(19) . .
O6 Cd2 O8 138.5(3) . .
N8 Cd2 O5 95.2(2) . .
N7 Cd2 O5 87.1(2) . .
O7 Cd2 O5 131.0(2) . .
O6 Cd2 O5 47.6(3) . .
O8 Cd2 O5 173.8(2) . .
N8 Cd2 C76 102.4(2) . .
N7 Cd2 C76 103.9(2) . .
O7 Cd2 C76 108.3(2) . .
O6 Cd2 C76 24.7(2) . .
O8 Cd2 C76 162.7(2) . .
O5 Cd2 C76 23.1(2) . .
C5 N1 C6 105.0(5) . .
C5 N1 Cd1 128.2(4) . .
C6 N1 Cd1 126.5(4) . .
C5 N2 C7 107.1(5) . .
C5 N2 C8 126.4(5) . .
C7 N2 C8 126.0(5) . .
C16 N3 C15 108.1(4) . .
C16 N3 C27 108.9(4) . .
C15 N3 C27 109.4(4) . .
C24 N4 C25 107.6(6) . .
C24 N4 C23 124.7(6) . .
C25 N4 C23 127.6(6) . .
C24 N5 C26 106.3(6) . .
C24 N5 Cd1 120.2(4) . 2_565
C26 N5 Cd1 133.6(5) . 2_565
C36 N6 C35 107.4(5) . .
C36 N6 C34 126.5(5) . .
C35 N6 C34 126.2(6) . .
C36 N7 C37 105.6(6) . .
C36 N7 Cd2 128.7(5) . .
C37 N7 Cd2 125.7(4) . .
C41 N8 C42 105.6(5) . .
C41 N8 Cd2 126.9(4) . .
C42 N8 Cd2 127.3(4) . .
C41 N9 C43 106.9(5) . .
C41 N9 C44 125.7(5) . .
C43 N9 C44 127.3(5) . .
C63 N10 C51 111.4(5) . .
C63 N10 C52 112.2(5) . .
C51 N10 C52 110.6(5) . .
C62 N11 C60 106.1(5) . .
C62 N11 C59 126.0(5) . .
C60 N11 C59 127.8(5) . .
C60 C61 N12 110.0(5) . .
C60 C61 H61 125.0 . .
N12 C61 H61 125.0 . .
C3 O1 Cd1 99.2(4) . .
C3 O2 Cd1 88.5(3) . .
C1 O3 Cd1 102.0(4) . .
C76 O5 Cd2 87.8(6) . .
C76 O6 Cd2 98.8(6) . .
C39 O7 Cd2 98.2(5) . .
C39 O8 Cd2 87.7(4) . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.243(7) .
C1 O4 1.243(8) .
C1 C2 1.510(10) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 O1 1.220(7) .
C3 O2 1.288(7) .
C3 C4 1.468(9) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 N1 1.326(7) .
C5 N2 1.344(7) .
C5 H5 0.9500 .
C6 C7 1.363(8) .
C6 N1 1.365(8) .
C6 H6 0.9500 .
C7 N2 1.356(7) .
C7 H7 0.9500 .
C8 N2 1.468(7) .
C8 C9 1.523(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.368(8) .
C9 C14 1.409(7) .
C10 C11 1.390(9) .
C10 H10 0.9500 .
C11 C12 1.393(8) .
C11 H11 0.9500 .
C12 C13 1.396(8) .
C12 H12 0.9500 .
C13 C14 1.385(8) .
C13 C15 1.506(7) .
C14 H14 0.9500 .
C15 N3 1.475(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N3 1.474(7) .
C16 C17 1.510(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C22 1.382(8) .
C17 C18 1.397(8) .
C18 C19 1.384(8) .
C18 H18 0.9500 .
C19 C20 1.386(9) .
C19 C23 1.526(8) .
C20 C21 1.373(8) .
C20 H20 0.9500 .
C21 C22 1.394(8) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 N4 1.460(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N5 1.312(8) .
C24 N4 1.354(7) .
C24 H24 0.9500 .
C25 C26 1.357(10) .
C25 N4 1.370(9) .
C25 H25 0.9500 .
C26 N5 1.401(8) .
C26 H26 0.9500 .
C27 N3 1.491(7) .
C27 C28 1.504(8) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C33 1.373(9) .
C28 C29 1.398(8) .
C29 C30 1.384(9) .
C29 H29 0.9500 .
C30 C31 1.384(10) .
C30 H30 0.9500 .
C31 C32 1.390(9) .
C31 H31 0.9500 .
C32 C33 1.412(9) .
C32 C34 1.497(9) .
C33 H33 0.9500 .
C34 N6 1.477(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C37 1.340(9) .
C35 N6 1.365(8) .
C35 H35 0.9500 .
C36 N7 1.335(7) .
C36 N6 1.338(8) .
C36 H36 0.9500 .
C37 N7 1.369(8) .
C37 H37 0.9500 .
C39 O8 1.247(9) .
C39 O7 1.279(8) .
C39 C40 1.510(11) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 N8 1.314(7) .
C41 N9 1.341(7) .
C41 H41 0.9500 .
C42 C43 1.340(8) .
C42 N8 1.371(7) .
C42 H42 0.9500 .
C43 N9 1.365(7) .
C43 H43 0.9500 .
C44 N9 1.463(7) .
C44 C46 1.499(8) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.389(8) .
C45 C50 1.396(8) .
C45 H45 0.9500 .
C46 C47 1.397(7) .
C47 C48 1.368(8) .
C47 H47 0.9500 .
C48 C49 1.398(8) .
C48 C51 1.508(7) .
C49 C50 1.376(8) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 N10 1.459(7) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 N10 1.476(8) .
C52 C53 1.486(8) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.380(8) .
C53 C58 1.392(8) .
C54 C55 1.382(8) .
C54 H54 0.9500 .
C55 C56 1.382(8) .
C55 C59 1.511(9) .
C56 C57 1.389(9) .
C56 H56 0.9500 .
C57 C58 1.381(8) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 N11 1.445(7) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.341(8) .
C60 N11 1.381(7) .
C60 H60 0.9500 .
N12 C62 1.317(8) .
N12 C61 1.366(7) .
N12 Cd1 2.300(5) 1_666
C62 N11 1.353(7) .
C62 H62 0.9500 .
C63 N10 1.457(7) .
C63 C64 1.513(10) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C69 1.381(10) .
C64 C65 1.383(10) .
C65 C66 1.397(12) .
C65 H65 0.9500 .
C66 C67 1.348(13) .
C66 H66 0.9500 .
C67 C68 1.384(12) .
C67 H67 0.9500 .
C68 C69 1.397(10) .
C68 C70 1.516(12) .
C69 H69 0.9500 .
C70 N13 1.464(10) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
N13 C71B 1.252(15) .
N13 C75A 1.369(16) .
N13 C71A 1.405(12) .
N13 C75B 1.502(18) .
N14A C71A 1.369(8) .
N14A C74A 1.382(8) .
C71A H71A 0.9500 .
C74A C75A 1.377(8) .
C74A H74A 0.9500 .
C75A H75A 0.9500 .
C71B N14B 1.360(16) .
C71B H71B 0.9500 .
C74B C75B 1.339(15) .
C74B N14B 1.353(14) .
C74B H74B 0.9500 .
C75B H75B 0.9500 .
C76 O5 1.080(9) .
C76 O6 1.162(10) .
C76 C77 1.531(13) .
C76 Cd2 2.748(6) .
Cd1 N1 2.305(5) .
Cd1 O3 2.327(5) .
Cd1 N5 2.348(5) 2_565
Cd1 O1 2.386(6) .
Cd1 O2 2.573(4) .
Cd2 N8 2.197(5) .
Cd2 N7 2.245(5) .
Cd2 O7 2.250(6) .
Cd2 O6 2.319(8) .
Cd2 O8 2.492(5) .
Cd2 O5 2.568(6) .
C61 H61 0.9500 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
