#------------------------------------------------------------------------------
#$Date: 2022-06-06 03:58:22 +0200 (Mon 06 de Jun de 2022) $
#$Revision: 275813 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/15/7061503.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_7061503
loop_
_publ_author_name
'Karmakar, Anirban'
'Paul, Anup'
'Santos, Pedro M. R.'
'Santos, Inês R. M.'
'Guedes da Silva, M. Fátima C.'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Design and construction of polyaromatic group containing Cd(ii)-based
 coordination polymers for solvent-free Strecker-type cyanation of acetals
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10201
_journal_page_last               10212
_journal_paper_doi               10.1039/D2NJ00168C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C119 H122 Cd4 N13 O25'
_chemical_formula_weight         2583.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-12-23 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.408(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3429(16)
_cell_length_b                   28.417(4)
_cell_length_c                   39.423(6)
_cell_measurement_reflns_used    9260
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.39
_cell_volume                     11566(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury CSD 3.5.1, 2008'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.0740
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            255227
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.471
_diffrn_reflns_theta_min         2.189
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       plate
_exptl_crystal_F_000             5276
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         5.567
_refine_diff_density_min         -2.580
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1492
_refine_ls_number_reflns         23693
_refine_ls_number_restraints     503
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0468P)²+89.5262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20709
_reflns_number_total             23693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00168c2.cif
_cod_data_source_block           CP1
_cod_depositor_comments
'Adding full bibliography for 7061503--7061504.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061503
_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   0.869
_shelx_estimated_absorpt_t_max   0.939
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cd3 Cd 0.42866(3) 0.46053(2) 0.30201(2) 0.01485(8) Uani 1 1 d . U . . .
Cd1 Cd 0.61436(3) 0.75559(2) 0.48781(2) 0.01669(8) Uani 1 1 d . U . . .
Cd2 Cd 0.38178(4) 0.66528(2) 0.51090(2) 0.02985(10) Uani 1 1 d . U . . .
Cd4 Cd 0.19855(5) 0.46405(2) 0.36826(2) 0.03648(12) Uani 1 1 d . U . . .
O16 O -0.4436(3) 0.47493(14) 0.25725(9) 0.0250(8) Uani 1 1 d . U . . .
O12 O 0.4213(5) 0.53165(13) 0.32430(10) 0.0354(9) Uani 1 1 d . U . . .
O4 O -0.2471(3) 0.81226(13) 0.47129(10) 0.0295(8) Uani 1 1 d . U . . .
O8 O 0.5977(4) 0.61847(13) 0.69034(10) 0.0299(8) Uani 1 1 d . U . . .
O11 O 0.3092(4) 0.53051(14) 0.37102(11) 0.0366(9) Uani 1 1 d . U . . .
O14 O 0.2472(3) 0.46447(14) 0.26929(11) 0.0310(9) Uani 1 1 d . U . . .
O15 O -0.3426(3) 0.45320(15) 0.30551(9) 0.0310(9) Uani 1 1 d . U . . .
O7 O 0.6157(4) 0.57823(13) 0.64286(11) 0.0349(9) Uani 1 1 d . U . . .
O2 O 0.4423(4) 0.80012(16) 0.47763(12) 0.0400(10) Uani 1 1 d . U . . .
O10 O 0.5890(4) 0.70125(16) 0.44948(10) 0.0403(10) Uani 1 1 d . U . . .
O9 O 0.4635(5) 0.64141(16) 0.46327(10) 0.0437(11) Uani 1 1 d . U . . .
O1 O 0.3317(5) 0.73912(17) 0.49451(15) 0.0562(14) Uani 1 1 d . U . . .
O5 O 0.5780(5) 0.68501(16) 0.53617(11) 0.0456(11) Uani 1 1 d . U . . .
O6 O 0.6266(5) 0.75931(17) 0.54399(10) 0.0453(11) Uani 1 1 d . U . . .
O3 O -0.1513(4) 0.74801(15) 0.49098(13) 0.0427(11) Uani 1 1 d . U . . .
C77 C 0.0217(5) 0.47348(18) 0.22832(13) 0.0230(10) Uani 1 1 d . U . . .
H77 H 0.1026 0.4750 0.2181 0.028 Uiso 1 1 calc R U . . .
C73 C -0.2142(4) 0.46769(17) 0.25842(12) 0.0183(9) Uani 1 1 d . U . . .
N1 N 0.1079(4) 0.92644(16) 0.45044(13) 0.0301(11) Uani 1 1 d . U . . .
H1N H 0.0332 0.9412 0.4475 0.036 Uiso 1 1 calc R U . . .
C74 C -0.3414(4) 0.46507(17) 0.27487(12) 0.0191(9) Uani 1 1 d . U . . .
N4 N -0.0925(4) 0.4893(2) 0.17383(12) 0.0363(12) Uani 1 1 d . U . . .
H4N H -0.1659 0.4892 0.1613 0.044 Uiso 1 1 calc R U . . .
C71 C 0.0184(4) 0.46489(17) 0.26284(13) 0.0216(10) Uani 1 1 d . U . . .
O13 O 0.1383(4) 0.4491(2) 0.31467(12) 0.0632(16) Uani 1 1 d . U . . .
C50 C 0.4458(5) 0.59539(16) 0.36206(12) 0.0193(9) Uani 1 1 d . U . . .
C1 C 0.3389(5) 0.7806(2) 0.48405(15) 0.0308(12) Uani 1 1 d . U . . .
C48 C 0.5172(5) 0.64944(18) 0.40590(12) 0.0222(10) Uani 1 1 d . U . . .
C70 C 0.1442(5) 0.45984(19) 0.28380(14) 0.0279(11) Uani 1 1 d . U . . .
C49 C 0.4522(5) 0.60796(17) 0.39619(12) 0.0204(9) Uani 1 1 d . U . . .
H49 H 0.4134 0.5888 0.4125 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1076(4) 0.88069(18) 0.46143(12) 0.0209(10) Uani 1 1 d . U . . .
C28 C 0.6187(5) 0.61702(18) 0.65949(15) 0.0275(11) Uani 1 1 d . U . . .
C25 C 0.6412(5) 0.71067(19) 0.59231(13) 0.0263(11) Uani 1 1 d . U . . .
C51 C 0.3881(5) 0.54905(16) 0.35142(13) 0.0215(10) Uani 1 1 d . U . . .
C52 C 0.4977(5) 0.62410(17) 0.33772(12) 0.0205(9) Uani 1 1 d . U . . .
H52 H 0.4929 0.6147 0.3146 0.025 Uiso 1 1 calc R U . . .
N3 N 0.6054(5) 0.69767(17) 0.32413(11) 0.0338(11) Uani 1 1 d . U . . .
H3N H 0.6604 0.7195 0.3316 0.041 Uiso 1 1 calc R U . . .
C76 C -0.0935(5) 0.47991(19) 0.20832(13) 0.0238(10) Uani 1 1 d . U . . .
C75 C -0.2108(4) 0.47611(18) 0.22395(12) 0.0205(10) Uani 1 1 d . U . . .
H75 H -0.2899 0.4794 0.2106 0.025 Uiso 1 1 calc R U . . .
C5 C -0.0117(5) 0.85846(18) 0.46569(12) 0.0208(10) Uani 1 1 d . U . . .
H5 H -0.0898 0.8757 0.4615 0.025 Uiso 1 1 calc R U . . .
C72 C -0.0990(5) 0.46205(18) 0.27828(13) 0.0216(10) Uani 1 1 d . U . . .
H72 H -0.1007 0.4564 0.3020 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6184(5) 0.66745(19) 0.60707(13) 0.0276(11) Uani 1 1 d . U . . .
H26 H 0.5830 0.6421 0.5938 0.033 Uiso 1 1 calc R U . . .
C6 C -0.0173(5) 0.81209(19) 0.47584(13) 0.0235(10) Uani 1 1 d . U . . .
C8 C -0.1465(5) 0.78919(18) 0.47945(13) 0.0237(10) Uani 1 1 d . U . . .
C53 C 0.5568(5) 0.66664(18) 0.34717(13) 0.0232(10) Uani 1 1 d . U . . .
C2 C 0.2152(5) 0.80794(19) 0.47830(14) 0.0260(11) Uani 1 1 d . U . . .
C29 C 0.7043(6) 0.69869(18) 0.66113(13) 0.0290(12) Uani 1 1 d . U . . .
H29 H 0.7253 0.6944 0.6847 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6484(5) 0.66184(18) 0.64173(13) 0.0245(10) Uani 1 1 d . U . . .
C54 C 0.5690(5) 0.67823(18) 0.38186(13) 0.0241(10) Uani 1 1 d . U . . .
H54 H 0.6134 0.7062 0.3889 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2216(5) 0.85464(18) 0.46832(13) 0.0225(10) Uani 1 1 d . U . . .
H3 H 0.3035 0.8691 0.4661 0.027 Uiso 1 1 calc R U . . .
C40 C 0.9079(6) 0.91348(19) 0.74179(14) 0.0345(12) Uani 1 1 d . U . . .
H40 H 0.9259 0.9426 0.7530 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1963(4) 0.98844(18) 0.41593(13) 0.0212(10) Uani 1 1 d . U . . .
C46 C 0.7599(6) 0.8491(2) 0.72723(15) 0.0334(12) Uani 1 1 d . U . . .
C24 C 0.6104(6) 0.7188(2) 0.55493(14) 0.0315(12) Uani 1 1 d . U . . .
C56 C 0.5529(5) 0.74460(18) 0.27323(13) 0.0257(10) Uani 1 1 d . U . . .
C57 C 0.6574(6) 0.76707(19) 0.25823(13) 0.0269(11) Uani 1 1 d . U . . .
C39 C 1.0049(6) 0.89122(19) 0.72531(14) 0.0323(12) Uani 1 1 d . U . . .
C30 C 0.7289(6) 0.74156(19) 0.64583(14) 0.0324(13) Uani 1 1 d . U . . .
C31 C 0.6955(6) 0.74710(19) 0.61113(14) 0.0288(12) Uani 1 1 d . U . . .
H31 H 0.7105 0.7764 0.6005 0.035 Uiso 1 1 calc R U . . .
C62 C 0.6397(6) 0.8129(2) 0.24357(15) 0.0321(12) Uani 1 1 d . U . . .
C69 C 0.4332(6) 0.7676(2) 0.27458(13) 0.0283(11) Uani 1 1 d . U . . .
C11 C 0.1762(5) 0.97316(19) 0.38189(13) 0.0232(10) Uani 1 1 d . U . . .
C23 C 0.1922(5) 1.03659(19) 0.42365(14) 0.0252(10) Uani 1 1 d . U . . .
C47 C 0.5239(6) 0.66520(19) 0.44265(13) 0.0271(11) Uani 1 1 d . U . . .
C9 C 0.2253(5) 0.95189(18) 0.44344(13) 0.0239(10) Uani 1 1 d . U . . .
H9A H 0.2913 0.9295 0.4360 0.029 Uiso 1 1 calc R U . . .
H9B H 0.2606 0.9676 0.4644 0.029 Uiso 1 1 calc R U . . .
C7 C 0.0969(5) 0.78638(19) 0.48253(15) 0.0283(11) Uani 1 1 d . U . . .
H7 H 0.0934 0.7546 0.4899 0.034 Uiso 1 1 calc R U . . .
C34 C 0.9824(6) 0.84585(19) 0.71009(14) 0.0309(11) Uani 1 1 d . U . . .
C33 C 0.8602(6) 0.82438(18) 0.71256(13) 0.0296(11) Uani 1 1 d . U . . .
C18 C 0.1717(5) 1.0704(2) 0.39639(15) 0.0295(11) Uani 1 1 d . U . . .
C12 C 0.1834(5) 0.9244(2) 0.37241(14) 0.0291(11) Uani 1 1 d . U . . .
H12 H 0.2008 0.9013 0.3895 0.035 Uiso 1 1 calc R U . . .
C64 C 0.4158(6) 0.8134(2) 0.25946(15) 0.0328(12) Uani 1 1 d . U . . .
N6 N 0.7829(7) 0.8528(2) 0.35913(16) 0.0522(15) Uani 1 1 d . U . . .
C55 C 0.5691(6) 0.69554(19) 0.28790(13) 0.0291(12) Uani 1 1 d . U . . .
H55A H 0.4868 0.6780 0.2842 0.035 Uiso 1 1 calc R U . . .
H55B H 0.6368 0.6785 0.2761 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1655(6) 0.9110(2) 0.33924(16) 0.0385(13) Uani 1 1 d . U . . .
H13 H 0.1739 0.8787 0.3335 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1348(6) 0.9438(3) 0.31338(17) 0.0446(15) Uani 1 1 d . U . . .
H14 H 0.1205 0.9336 0.2905 0.054 Uiso 1 1 calc R U . . .
C63 C 0.5184(6) 0.8346(2) 0.24397(16) 0.0365(13) Uani 1 1 d . U . . .
H63 H 0.5057 0.8644 0.2334 0.044 Uiso 1 1 calc R U . . .
C41 C 0.7847(7) 0.8944(2) 0.74237(17) 0.0385(13) Uani 1 1 d . U . . .
C79 C 0.0019(5) 0.5140(2) 0.12139(13) 0.0291(11) Uani 1 1 d . U . . .
C78 C 0.0283(5) 0.4992(2) 0.15794(14) 0.0317(12) Uani 1 1 d . U . . .
H78A H 0.0837 0.4708 0.1589 0.038 Uiso 1 1 calc R U . . .
H78B H 0.0754 0.5247 0.1706 0.038 Uiso 1 1 calc R U . . .
C68 C 0.3243(6) 0.7473(2) 0.29025(15) 0.0371(13) Uani 1 1 d . U . . .
H68 H 0.3327 0.7174 0.3009 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1484(5) 1.0066(2) 0.35519(14) 0.0288(11) Uani 1 1 d . U . . .
C22 C 0.2086(5) 1.0551(2) 0.45734(15) 0.0308(12) Uani 1 1 d . U . . .
H22 H 0.2175 1.0339 0.4760 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1749(6) 1.1193(2) 0.40426(18) 0.0400(14) Uani 1 1 d . U . . .
H19 H 0.1614 1.1415 0.3864 0.048 Uiso 1 1 calc R U . . .
C85 C -0.0456(5) 0.4929(2) 0.06155(14) 0.0332(12) Uani 1 1 d . U . . .
C15 C 0.1257(6) 0.9901(3) 0.32118(16) 0.0416(14) Uani 1 1 d . U . . .
H15 H 0.1037 1.0121 0.3036 0.050 Uiso 1 1 calc R U . . .
C38 C 1.1291(7) 0.9132(2) 0.72227(18) 0.0452(15) Uani 1 1 d . U . . .
H38 H 1.1458 0.9428 0.7328 0.054 Uiso 1 1 calc R U . . .
C17 C 0.1485(5) 1.0545(2) 0.36349(16) 0.0339(12) Uani 1 1 d . U . . .
H17 H 0.1320 1.0768 0.3458 0.041 Uiso 1 1 calc R U . . .
C80 C -0.0200(5) 0.4792(2) 0.09650(14) 0.0304(11) Uani 1 1 d . U . . .
C61 C 0.7457(7) 0.8354(2) 0.22899(18) 0.0437(15) Uani 1 1 d . U . . .
H61 H 0.7339 0.8658 0.2191 0.052 Uiso 1 1 calc R U . . .
C92 C -0.0032(5) 0.5621(2) 0.11277(14) 0.0312(11) Uani 1 1 d . U . . .
N2 N 0.7872(7) 0.77883(18) 0.66342(13) 0.058(2) Uani 1 1 d . U . . .
H2N H 0.7955 0.8058 0.6527 0.069 Uiso 1 1 calc R U . . .
C58 C 0.7842(6) 0.7469(2) 0.25770(16) 0.0372(13) Uani 1 1 d . U . . .
H58 H 0.7998 0.7168 0.2675 0.045 Uiso 1 1 calc R U . . .
C86 C -0.0468(5) 0.5404(3) 0.05355(15) 0.0392(13) Uani 1 1 d . U . . .
H86 H -0.0624 0.5493 0.0304 0.047 Uiso 1 1 calc R U . . .
C45 C 0.6297(7) 0.8316(2) 0.72712(19) 0.0459(16) Uani 1 1 d . U . . .
H45 H 0.6104 0.8014 0.7177 0.055 Uiso 1 1 calc R U . . .
C21 C 0.2118(5) 1.1021(2) 0.46350(18) 0.0378(13) Uani 1 1 d . U . . .
H21 H 0.2243 1.1131 0.4862 0.045 Uiso 1 1 calc R U . . .
C87 C -0.0262(5) 0.5754(2) 0.07776(15) 0.0341(12) Uani 1 1 d . U . . .
C32 C 0.8350(7) 0.77546(19) 0.69851(14) 0.0349(14) Uani 1 1 d . U . . .
H32A H 0.9161 0.7569 0.7002 0.042 Uiso 1 1 calc R U . . .
H32B H 0.7704 0.7593 0.7119 0.042 Uiso 1 1 calc R U . . .
N7 N 0.8565(6) 0.0540(3) 0.4234(2) 0.071(2) Uani 1 1 d D U . . .
C66 C 0.1919(7) 0.8147(3) 0.2748(2) 0.0511(17) Uani 1 1 d . U . . .
H66 H 0.1101 0.8299 0.2748 0.061 Uiso 1 1 calc R U . . .
C81 C -0.0204(6) 0.4297(2) 0.10394(18) 0.0399(14) Uani 1 1 d . U . . .
H81 H -0.0059 0.4193 0.1268 0.048 Uiso 1 1 calc R U . . .
C20 C 0.1969(6) 1.1348(2) 0.4367(2) 0.0461(15) Uani 1 1 d . U . . .
H20 H 0.2023 1.1676 0.4412 0.055 Uiso 1 1 calc R U . . .
C65 C 0.2927(7) 0.8357(2) 0.25984(18) 0.0446(15) Uani 1 1 d . U . . .
H65 H 0.2805 0.8658 0.2496 0.054 Uiso 1 1 calc R U . . .
C35 C 1.0839(7) 0.8252(2) 0.69259(17) 0.0450(15) Uani 1 1 d . U . . .
H35 H 1.0713 0.7952 0.6823 0.054 Uiso 1 1 calc R U . . .
C84 C -0.0707(6) 0.4565(3) 0.03661(17) 0.0470(16) Uani 1 1 d . U . . .
H84 H -0.0899 0.4652 0.0136 0.056 Uiso 1 1 calc R U . . .
C59 C 0.8820(7) 0.7698(3) 0.24362(19) 0.0474(16) Uani 1 1 d . U . . .
H59 H 0.9649 0.7555 0.2437 0.057 Uiso 1 1 calc R U . . .
C60 C 0.8637(7) 0.8144(3) 0.22894(19) 0.0494(17) Uani 1 1 d . U . . .
H60 H 0.9335 0.8299 0.2190 0.059 Uiso 1 1 calc R U . . .
C88 C -0.0308(6) 0.6239(3) 0.0689(2) 0.0485(16) Uani 1 1 d . U . . .
H88 H -0.0442 0.6328 0.0457 0.058 Uiso 1 1 calc R U . . .
C42 C 0.6813(8) 0.9193(3) 0.7564(2) 0.061(2) Uani 1 1 d . U . . .
H42 H 0.6981 0.9487 0.7672 0.074 Uiso 1 1 calc R U . . .
O20 O 0.0143(6) 0.5093(3) 0.3676(3) 0.117(3) Uani 1 1 d . U . . .
O17 O 0.2800(10) 0.6863(3) 0.5590(2) 0.127(3) Uani 1 1 d . U . . .
C37 C 1.2212(8) 0.8928(3) 0.7051(2) 0.0581(19) Uani 1 1 d . U . . .
H37 H 1.3012 0.9086 0.7028 0.070 Uiso 1 1 calc R U . . .
C83 C -0.0678(6) 0.4111(3) 0.0446(2) 0.0531(18) Uani 1 1 d . U . . .
H83 H -0.0835 0.3880 0.0274 0.064 Uiso 1 1 calc R U . . .
C82 C -0.0416(6) 0.3972(3) 0.0785(2) 0.0504(16) Uani 1 1 d . U . . .
H82 H -0.0385 0.3646 0.0839 0.060 Uiso 1 1 calc R U . . .
O24 O 0.7069(11) 0.7794(3) 0.3647(2) 0.124(4) Uani 1 1 d . U . . .
C91 C 0.0123(6) 0.5995(3) 0.13716(17) 0.0417(14) Uani 1 1 d . U . . .
H91 H 0.0280 0.5920 0.1605 0.050 Uiso 1 1 calc R U . . .
C89 C -0.0164(7) 0.6578(3) 0.0933(2) 0.0577(18) Uani 1 1 d . U . . .
H89 H -0.0208 0.6900 0.0870 0.069 Uiso 1 1 calc R U . . .
C93 C 0.7550(9) 0.8157(3) 0.3770(2) 0.063(2) Uani 1 1 d . U . . .
H93 H 0.7728 0.8169 0.4009 0.076 Uiso 1 1 calc R U . . .
C36 C 1.2001(8) 0.8478(3) 0.6903(2) 0.0598(19) Uani 1 1 d . U . . .
H36 H 1.2673 0.8332 0.6787 0.072 Uiso 1 1 calc R U . . .
O22 O 0.0714(9) 0.3998(3) 0.3767(3) 0.130(3) Uani 1 1 d . U . . .
C67 C 0.2099(7) 0.7705(3) 0.29004(18) 0.0481(16) Uani 1 1 d . U . . .
H67 H 0.1395 0.7563 0.3006 0.058 Uiso 1 1 calc R U . . .
C44 C 0.5340(8) 0.8571(3) 0.7401(3) 0.067(2) Uani 1 1 d . U . . .
H44 H 0.4485 0.8448 0.7393 0.080 Uiso 1 1 calc R U . . .
N5 N 0.2161(9) 0.7579(4) 0.3832(3) 0.102(3) Uani 1 1 d . U . . .
C90 C 0.0050(7) 0.6453(3) 0.1275(2) 0.0530(17) Uani 1 1 d . U . . .
H90 H 0.0145 0.6693 0.1442 0.064 Uiso 1 1 calc R U . . .
C43 C 0.5597(9) 0.9018(3) 0.7548(3) 0.074(3) Uani 1 1 d . U . . .
H43 H 0.4913 0.9195 0.7635 0.088 Uiso 1 1 calc R U . . .
O19 O 0.1846(7) 0.6407(4) 0.4897(3) 0.133(3) Uani 1 1 d . U . . .
O21 O 0.2209(13) 0.4617(4) 0.42601(18) 0.147(4) Uani 1 1 d . U . . .
C94 C 0.8319(8) 0.8950(3) 0.3748(3) 0.067(2) Uani 1 1 d . U . . .
H94A H 0.8378 0.8910 0.3995 0.101 Uiso 1 1 calc R U . . .
H94B H 0.7733 0.9212 0.3687 0.101 Uiso 1 1 calc R U . . .
H94C H 0.9180 0.9018 0.3669 0.101 Uiso 1 1 calc R U . . .
O25 O 0.8786(7) -0.0180(3) 0.4438(4) 0.195(7) Uani 1 1 d D U . . .
O23 O 0.1251(14) 0.6857(5) 0.3659(4) 0.172(5) Uani 1 1 d D U . . .
C98 C 0.0954(10) 0.7833(4) 0.3837(3) 0.088(3) Uani 1 1 d . U . . .
H98A H 0.0229 0.7611 0.3812 0.132 Uiso 1 1 calc R U . . .
H98B H 0.0896 0.8059 0.3649 0.132 Uiso 1 1 calc R U . . .
H98C H 0.0917 0.8002 0.4053 0.132 Uiso 1 1 calc R U . . .
C99 C 0.8603(8) 0.0098(4) 0.4161(4) 0.102(4) Uani 1 1 d D U . . .
H99 H 0.8511 -0.0020 0.3936 0.123 Uiso 1 1 calc R U . . .
C97 C 0.3330(11) 0.7853(5) 0.3853(3) 0.098(3) Uani 1 1 d . U . . .
H97A H 0.4075 0.7646 0.3900 0.146 Uiso 1 1 calc R U . . .
H97B H 0.3288 0.8085 0.4036 0.146 Uiso 1 1 calc R U . . .
H97C H 0.3423 0.8016 0.3637 0.146 Uiso 1 1 calc R U . . .
C101 C 0.8663(9) 0.0800(6) 0.4520(3) 0.136(6) Uani 1 1 d D U . . .
H10A H 0.8793 0.0650 0.4735 0.164 Uiso 1 1 calc R U . . .
H10B H 0.8601 0.1133 0.4507 0.164 Uiso 1 1 calc R U . . .
C100 C 0.8358(10) 0.0856(5) 0.3922(3) 0.105(4) Uani 1 1 d . U . . .
H10C H 0.7553 0.1035 0.3938 0.157 Uiso 1 1 calc R U . . .
H10D H 0.8298 0.0661 0.3716 0.157 Uiso 1 1 calc R U . . .
H10E H 0.9088 0.1074 0.3912 0.157 Uiso 1 1 calc R U . . .
C96 C 0.215(2) 0.7108(7) 0.3819(11) 0.44(4) Uani 1 1 d D U . . .
H96 H 0.2843 0.6946 0.3936 0.526 Uiso 1 1 calc R U . . .
C95 C 0.763(2) 0.8546(5) 0.3230(3) 0.160(8) Uani 1 1 d . U . . .
H95A H 0.7915 0.8249 0.3132 0.240 Uiso 1 1 calc R U . . .
H95B H 0.8133 0.8806 0.3142 0.240 Uiso 1 1 calc R U . . .
H95C H 0.6709 0.8595 0.3168 0.240 Uiso 1 1 calc R U . . .
C106 C -0.2672(12) 0.3698(6) 0.3633(3) 0.138(6) Uani 1 1 d . U . . .
H10F H -0.2780 0.3966 0.3786 0.206 Uiso 1 1 calc R U . . .
H10G H -0.3070 0.3417 0.3728 0.206 Uiso 1 1 calc R U . . .
H10H H -0.3093 0.3768 0.3410 0.206 Uiso 1 1 calc R U . . .
C102 C -0.0038(12) 0.5459(6) 0.3510(3) 0.126(5) Uani 1 1 d . U . . .
H102 H 0.0724 0.5588 0.3424 0.151 Uiso 1 1 calc R U . . .
C105 C -0.0301(19) 0.3932(9) 0.3673(4) 0.216(10) Uani 1 1 d . U . . .
H105 H -0.0678 0.4231 0.3625 0.259 Uiso 1 1 calc R U . . .
C112 C -0.0891(17) 0.6601(9) 0.4250(6) 0.220(11) Uani 1 1 d . U . . .
H11A H -0.1658 0.6420 0.4304 0.330 Uiso 1 1 calc R U . . .
H11B H -0.0803 0.6595 0.4003 0.330 Uiso 1 1 calc R U . . .
H11C H -0.0984 0.6927 0.4325 0.330 Uiso 1 1 calc R U . . .
C111 C 0.0971(15) 0.6545(6) 0.4736(5) 0.150(7) Uani 1 1 d . U . . .
H111 H 0.0598 0.6823 0.4822 0.179 Uiso 1 1 calc R U . . .
C107 C -0.085(2) 0.3088(8) 0.3514(5) 0.211(9) Uani 1 1 d D U . . .
H10I H -0.0732 0.3058 0.3270 0.316 Uiso 1 1 calc R U . . .
H10J H -0.1534 0.2874 0.3579 0.316 Uiso 1 1 calc R U . . .
H10K H -0.0036 0.3007 0.3642 0.316 Uiso 1 1 calc R U . . .
C108 C 0.229(2) 0.4265(7) 0.4443(4) 0.176(8) Uani 1 1 d . U . . .
H108 H 0.2529 0.3975 0.4345 0.211 Uiso 1 1 calc R U . . .
C104 C -0.113(2) 0.6213(9) 0.3284(6) 0.252(10) Uani 1 1 d . U . . .
H10L H -0.1381 0.6203 0.3040 0.378 Uiso 1 1 calc R U . . .
H10M H -0.0273 0.6356 0.3319 0.378 Uiso 1 1 calc R U . . .
H10N H -0.1765 0.6401 0.3401 0.378 Uiso 1 1 calc R U . . .
C103 C -0.2318(13) 0.5492(6) 0.3459(8) 0.329(15) Uani 1 1 d D U . . .
H10O H -0.3001 0.5717 0.3391 0.493 Uiso 1 1 calc R U . . .
H10P H -0.2392 0.5215 0.3311 0.493 Uiso 1 1 calc R U . . .
H10Q H -0.2410 0.5396 0.3695 0.493 Uiso 1 1 calc R U . . .
N9 N -0.1232(12) 0.3608(6) 0.3597(4) 0.169(6) Uani 1 1 d D U . . .
N12 N 0.0358(14) 0.6375(5) 0.4437(4) 0.140(4) Uani 1 1 d . U . . .
N8 N -0.1100(11) 0.5703(6) 0.3430(4) 0.172(5) Uani 1 1 d D U . . .
N10 N 0.206(2) 0.4267(8) 0.4759(4) 0.257(9) Uani 1 1 d D U . . .
C113 C 0.210(2) 0.3813(10) 0.4970(5) 0.293(15) Uani 1 1 d . U . . .
H11D H 0.1222 0.3686 0.4979 0.440 Uiso 1 1 calc R U . . .
H11E H 0.2453 0.3881 0.5201 0.440 Uiso 1 1 calc R U . . .
H11F H 0.2653 0.3581 0.4864 0.440 Uiso 1 1 calc R U . . .
C114 C 0.100(3) 0.5967(9) 0.4248(7) 0.269(14) Uani 1 1 d . U . . .
H11G H 0.1943 0.5991 0.4282 0.404 Uiso 1 1 calc R U . . .
H11H H 0.0751 0.5987 0.4004 0.404 Uiso 1 1 calc R U . . .
H11I H 0.0709 0.5666 0.4337 0.404 Uiso 1 1 calc R U . . .
C115 C 0.2192(14) 0.7211(4) 0.5614(3) 0.113(5) Uani 1 1 d . U . . .
H115 H 0.2685 0.7461 0.5527 0.135 Uiso 1 1 calc R U . . .
C116 C -0.0080(17) 0.7054(10) 0.5649(6) 0.249(11) Uani 1 1 d D U . . .
H11J H -0.0019 0.6870 0.5440 0.374 Uiso 1 1 calc R U . . .
H11K H -0.0855 0.7253 0.5629 0.374 Uiso 1 1 calc R U . . .
H11L H -0.0137 0.6840 0.5842 0.374 Uiso 1 1 calc R U . . .
C117 C 0.084(3) 0.7847(9) 0.5788(8) 0.359(19) Uani 1 1 d . U . . .
H11M H 0.1460 0.7969 0.5965 0.539 Uiso 1 1 calc R U . . .
H11N H -0.0031 0.7851 0.5870 0.539 Uiso 1 1 calc R U . . .
H11O H 0.0869 0.8045 0.5584 0.539 Uiso 1 1 calc R U . . .
N13 N 0.1184(18) 0.7381(5) 0.5706(5) 0.221(9) Uani 1 1 d D U . . .
N11 N 0.3095(18) 0.5401(5) 0.5723(3) 0.072(4) Uani 0.497(10) 1 d . U P A 1
C109 C 0.307(2) 0.5750(5) 0.5514(4) 0.066(5) Uani 0.497(10) 1 d . U P A 1
H109 H 0.2252 0.5894 0.5467 0.079 Uiso 0.497(10) 1 calc R U P A 1
C125 C 0.180(4) 0.5239(18) 0.5834(12) 0.25(2) Uani 0.497(10) 1 d . U P A 1
H12I H 0.1924 0.4973 0.5991 0.373 Uiso 0.497(10) 1 calc R U P A 1
H12J H 0.1377 0.5498 0.5948 0.373 Uiso 0.497(10) 1 calc R U P A 1
H12K H 0.1256 0.5140 0.5635 0.373 Uiso 0.497(10) 1 calc R U P A 1
N11A N 0.468(3) 0.5197(6) 0.5376(6) 0.161(13) Uani 0.503(10) 1 d . U P A 2
C10A C 0.446(3) 0.5617(7) 0.5227(5) 0.120(12) Uani 0.503(10) 1 d . U P A 2
H10R H 0.4672 0.5654 0.4998 0.144 Uiso 0.503(10) 1 calc R U P A 2
C126 C 0.533(7) 0.4824(14) 0.5211(15) 0.35(3) Uani 0.503(10) 1 d . U P A 2
H12D H 0.5395 0.4549 0.5361 0.527 Uiso 0.503(10) 1 calc R U P A 2
H12E H 0.4847 0.4741 0.4999 0.527 Uiso 0.503(10) 1 calc R U P A 2
H12F H 0.6205 0.4928 0.5161 0.527 Uiso 0.503(10) 1 calc R U P A 2
O18 O 0.4037(6) 0.59306(17) 0.53610(14) 0.0626(15) Uani 1 1 d . U . . .
C110 C 0.4386(15) 0.5175(4) 0.5790(4) 0.135(5) Uani 1 1 d . U . . .
H11P H 0.4348 0.4848 0.5711 0.202 Uiso 1 1 calc R U . A 1
H11Q H 0.4620 0.5181 0.6035 0.202 Uiso 1 1 calc R U . A 1
H11R H 0.5038 0.5347 0.5669 0.202 Uiso 1 1 calc R U . A 1
C124 C 0.130(5) 0.4661(12) 0.4909(8) 0.47(2) Uani 1 1 d D U . . .
H12A H 0.1226 0.4603 0.5152 0.708 Uiso 1 1 calc R U . . .
H12B H 0.1756 0.4960 0.4878 0.708 Uiso 1 1 calc R U . . .
H12C H 0.0438 0.4677 0.4794 0.708 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'
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
_geom_angle_publ_flag
O12 Cd3 O14 97.89(16) . . ?
O12 Cd3 O8 147.19(14) . 3_666 ?
O14 Cd3 O8 91.32(14) . 3_666 ?
O12 Cd3 O16 100.21(15) . 1_655 ?
O14 Cd3 O16 92.85(13) . 1_655 ?
O8 Cd3 O16 110.75(14) 3_666 1_655 ?
O12 Cd3 O15 96.62(16) . 1_655 ?
O14 Cd3 O15 147.78(14) . 1_655 ?
O8 Cd3 O15 91.86(14) 3_666 1_655 ?
O16 Cd3 O15 56.23(12) 1_655 1_655 ?
O12 Cd3 O7 92.57(14) . 3_666 ?
O14 Cd3 O7 109.56(14) . 3_666 ?
O8 Cd3 O7 54.78(13) 3_666 3_666 ?
O16 Cd3 O7 152.45(13) 1_655 3_666 ?
O15 Cd3 O7 98.33(13) 1_655 3_666 ?
O12 Cd3 C74 99.68(16) . 1_655 ?
O14 Cd3 C74 120.56(15) . 1_655 ?
O8 Cd3 C74 102.52(14) 3_666 1_655 ?
O16 Cd3 C74 28.19(14) 1_655 1_655 ?
O15 Cd3 C74 28.05(14) 1_655 1_655 ?
O7 Cd3 C74 125.69(14) 3_666 1_655 ?
O12 Cd3 C28 120.34(16) . 3_666 ?
O14 Cd3 C28 100.96(15) . 3_666 ?
O8 Cd3 C28 26.92(15) 3_666 3_666 ?
O16 Cd3 C28 134.25(15) 1_655 3_666 ?
O15 Cd3 C28 96.20(15) 1_655 3_666 ?
O7 Cd3 C28 27.87(15) 3_666 3_666 ?
C74 Cd3 C28 117.04(16) 1_655 3_666 ?
O10 Cd1 O2 102.68(18) . . ?
O10 Cd1 O6 136.86(17) . . ?
O2 Cd1 O6 98.76(18) . . ?
O10 Cd1 O4 110.92(16) . 1_655 ?
O2 Cd1 O4 93.27(14) . 1_655 ?
O6 Cd1 O4 104.65(17) . 1_655 ?
O10 Cd1 O3 92.98(17) . 1_655 ?
O2 Cd1 O3 148.63(15) . 1_655 ?
O6 Cd1 O3 87.45(18) . 1_655 ?
O4 Cd1 O3 55.54(13) 1_655 1_655 ?
O10 Cd1 C8 104.00(16) . 1_655 ?
O2 Cd1 C8 120.86(16) . 1_655 ?
O6 Cd1 C8 96.17(17) . 1_655 ?
O4 Cd1 C8 27.71(15) 1_655 1_655 ?
O3 Cd1 C8 27.85(15) 1_655 1_655 ?
O9 Cd2 O1 97.80(19) . . ?
O9 Cd2 O19 88.4(3) . . ?
O1 Cd2 O19 89.7(3) . . ?
O9 Cd2 O5 94.10(17) . . ?
O1 Cd2 O5 94.60(18) . . ?
O19 Cd2 O5 174.7(3) . . ?
O9 Cd2 O18 93.48(19) . . ?
O1 Cd2 O18 168.2(2) . . ?
O19 Cd2 O18 87.0(3) . . ?
O5 Cd2 O18 88.2(2) . . ?
O9 Cd2 O17 174.8(3) . . ?
O1 Cd2 O17 83.4(2) . . ?
O19 Cd2 O17 86.5(4) . . ?
O5 Cd2 O17 90.9(3) . . ?
O18 Cd2 O17 85.0(2) . . ?
O11 Cd4 O13 109.1(2) . . ?
O11 Cd4 O21 87.4(3) . . ?
O13 Cd4 O21 163.3(3) . . ?
O11 Cd4 O22 167.7(3) . . ?
O13 Cd4 O22 81.6(3) . . ?
O21 Cd4 O22 81.7(4) . . ?
O11 Cd4 O20 87.1(2) . . ?
O13 Cd4 O20 84.8(3) . . ?
O21 Cd4 O20 93.6(4) . . ?
O22 Cd4 O20 88.0(3) . . ?
O11 Cd4 O7 91.12(15) . 3_666 ?
O13 Cd4 O7 84.81(17) . 3_666 ?
O21 Cd4 O7 97.9(3) . 3_666 ?
O22 Cd4 O7 95.9(3) . 3_666 ?
O20 Cd4 O7 168.3(3) . 3_666 ?
C74 O16 Cd3 92.2(3) . 1_455 ?
C51 O12 Cd3 136.4(3) . . ?
C8 O4 Cd1 94.8(3) . 1_455 ?
C28 O8 Cd3 97.2(3) . 3_666 ?
C51 O11 Cd4 132.4(3) . . ?
C70 O14 Cd3 116.4(4) . . ?
C74 O15 Cd3 89.3(3) . 1_455 ?
C28 O7 Cd4 123.0(4) . 3_666 ?
C28 O7 Cd3 86.2(3) . 3_666 ?
Cd4 O7 Cd3 97.61(14) 3_666 3_666 ?
C1 O2 Cd1 113.7(4) . . ?
C47 O10 Cd1 141.1(4) . . ?
C47 O9 Cd2 128.0(4) . . ?
C1 O1 Cd2 163.0(4) . . ?
C24 O5 Cd2 130.6(4) . . ?
C24 O6 Cd1 107.6(4) . . ?
C8 O3 Cd1 87.7(3) . 1_455 ?
C71 C77 C76 120.4(4) . . ?
C71 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C75 C73 C72 120.1(4) . . ?
C75 C73 C74 120.5(4) . . ?
C72 C73 C74 119.5(4) . . ?
C4 N1 C9 123.3(4) . . ?
C4 N1 H1N 118.4 . . ?
C9 N1 H1N 118.4 . . ?
O15 C74 O16 122.3(4) . . ?
O15 C74 C73 119.2(4) . . ?
O16 C74 C73 118.5(4) . . ?
O15 C74 Cd3 62.7(2) . 1_455 ?
O16 C74 Cd3 59.6(2) . 1_455 ?
C73 C74 Cd3 178.1(3) . 1_455 ?
C76 N4 C78 121.0(4) . . ?
C76 N4 H4N 119.5 . . ?
C78 N4 H4N 119.5 . . ?
C77 C71 C72 120.8(4) . . ?
C77 C71 C70 119.0(4) . . ?
C72 C71 C70 120.1(5) . . ?
C70 O13 Cd4 148.3(5) . . ?
C49 C50 C52 121.2(4) . . ?
C49 C50 C51 119.5(4) . . ?
C52 C50 C51 119.1(4) . . ?
O2 C1 O1 123.8(5) . . ?
O2 C1 C2 118.2(5) . . ?
O1 C1 C2 118.0(5) . . ?
C54 C48 C49 120.7(5) . . ?
C54 C48 C47 118.9(5) . . ?
C49 C48 C47 120.3(5) . . ?
O14 C70 O13 124.1(5) . . ?
O14 C70 C71 118.2(5) . . ?
O13 C70 C71 117.6(5) . . ?
C50 C49 C48 118.4(4) . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
N1 C4 C3 122.9(4) . . ?
N1 C4 C5 118.8(4) . . ?
C3 C4 C5 118.2(5) . . ?
O8 C28 O7 121.8(5) . . ?
O8 C28 C27 118.7(5) . . ?
O7 C28 C27 119.5(5) . . ?
O8 C28 Cd3 55.9(3) . 3_666 ?
O7 C28 Cd3 65.9(3) . 3_666 ?
C27 C28 Cd3 174.3(4) . 3_666 ?
C31 C25 C26 121.0(5) . . ?
C31 C25 C24 117.9(5) . . ?
C26 C25 C24 121.0(5) . . ?
O12 C51 O11 125.3(5) . . ?
O12 C51 C50 117.7(5) . . ?
O11 C51 C50 117.0(4) . . ?
C50 C52 C53 120.3(4) . . ?
C50 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C53 N3 C55 122.4(4) . . ?
C53 N3 H3N 118.8 . . ?
C55 N3 H3N 118.8 . . ?
N4 C76 C75 120.3(4) . . ?
N4 C76 C77 121.5(4) . . ?
C75 C76 C77 118.3(5) . . ?
C73 C75 C76 121.3(4) . . ?
C73 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C71 C72 C73 119.1(5) . . ?
C71 C72 H72 120.5 . . ?
C73 C72 H72 120.5 . . ?
C25 C26 C27 118.7(5) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 C8 119.6(4) . . ?
C7 C6 C8 120.1(5) . . ?
O4 C8 O3 121.9(5) . . ?
O4 C8 C6 118.6(5) . . ?
O3 C8 C6 119.5(5) . . ?
O4 C8 Cd1 57.5(2) . 1_455 ?
O3 C8 Cd1 64.4(3) . 1_455 ?
C6 C8 Cd1 174.9(4) . 1_455 ?
N3 C53 C52 123.2(5) . . ?
N3 C53 C54 118.4(5) . . ?
C52 C53 C54 118.4(5) . . ?
C7 C2 C3 120.9(5) . . ?
C7 C2 C1 120.2(5) . . ?
C3 C2 C1 118.9(5) . . ?
C30 C29 C27 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C27 C29 H29 120.0 . . ?
C26 C27 C29 120.7(5) . . ?
C26 C27 C28 121.2(5) . . ?
C29 C27 C28 118.1(5) . . ?
C48 C54 C53 120.8(5) . . ?
C48 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C39 C40 C41 121.5(5) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C23 C10 C11 120.1(5) . . ?
C23 C10 C9 121.3(5) . . ?
C11 C10 C9 118.6(5) . . ?
C33 C46 C41 120.1(6) . . ?
C33 C46 C45 122.7(6) . . ?
C41 C46 C45 117.2(6) . . ?
O6 C24 O5 123.0(5) . . ?
O6 C24 C25 117.2(5) . . ?
O5 C24 C25 119.7(5) . . ?
C69 C56 C57 120.2(5) . . ?
C69 C56 C55 119.5(5) . . ?
C57 C56 C55 120.4(5) . . ?
C56 C57 C62 119.8(5) . . ?
C56 C57 C58 123.3(5) . . ?
C62 C57 C58 116.9(5) . . ?
C40 C39 C34 120.2(6) . . ?
C40 C39 C38 121.2(5) . . ?
C34 C39 C38 118.6(6) . . ?
N2 C30 C29 122.6(5) . . ?
N2 C30 C31 118.6(5) . . ?
C29 C30 C31 118.8(5) . . ?
C25 C31 C30 120.8(5) . . ?
C25 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C63 C62 C61 121.3(6) . . ?
C63 C62 C57 119.3(5) . . ?
C61 C62 C57 119.4(6) . . ?
C56 C69 C68 123.0(5) . . ?
C56 C69 C64 119.7(5) . . ?
C68 C69 C64 117.3(5) . . ?
C10 C11 C16 120.3(5) . . ?
C10 C11 C12 122.4(5) . . ?
C16 C11 C12 117.3(5) . . ?
C10 C23 C22 123.8(5) . . ?
C10 C23 C18 119.4(5) . . ?
C22 C23 C18 116.7(5) . . ?
O10 C47 O9 126.0(5) . . ?
O10 C47 C48 116.3(5) . . ?
O9 C47 C48 117.7(5) . . ?
N1 C9 C10 110.1(4) . . ?
N1 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C2 C7 C6 119.1(5) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C33 C34 C35 123.1(5) . . ?
C33 C34 C39 118.9(6) . . ?
C35 C34 C39 118.0(6) . . ?
C46 C33 C34 119.9(5) . . ?
C46 C33 C32 119.6(5) . . ?
C34 C33 C32 120.5(6) . . ?
C17 C18 C19 121.7(5) . . ?
C17 C18 C23 119.2(5) . . ?
C19 C18 C23 119.0(6) . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C63 C64 C65 121.2(6) . . ?
C63 C64 C69 119.5(5) . . ?
C65 C64 C69 119.3(6) . . ?
C93 N6 C95 122.9(8) . . ?
C93 N6 C94 121.8(7) . . ?
C95 N6 C94 115.3(8) . . ?
N3 C55 C56 110.6(4) . . ?
N3 C55 H55A 109.5 . . ?
C56 C55 H55A 109.5 . . ?
N3 C55 H55B 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C12 C13 C14 121.5(6) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C64 C63 C62 121.5(5) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C40 C41 C42 121.7(6) . . ?
C40 C41 C46 119.1(6) . . ?
C42 C41 C46 119.2(6) . . ?
C80 C79 C92 120.9(5) . . ?
C80 C79 C78 118.9(6) . . ?
C92 C79 C78 120.2(5) . . ?
N4 C78 C79 110.7(4) . . ?
N4 C78 H78A 109.5 . . ?
C79 C78 H78A 109.5 . . ?
N4 C78 H78B 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?
C67 C68 C69 120.7(6) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C17 C16 C15 122.4(5) . . ?
C17 C16 C11 118.4(5) . . ?
C15 C16 C11 119.2(6) . . ?
C21 C22 C23 121.9(6) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C20 C19 C18 121.5(6) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C86 C85 C84 123.1(6) . . ?
C86 C85 C80 118.6(6) . . ?
C84 C85 C80 118.3(6) . . ?
C14 C15 C16 121.4(6) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C37 C38 C39 121.5(7) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C18 C17 C16 122.4(5) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C79 C80 C81 123.4(6) . . ?
C79 C80 C85 119.4(6) . . ?
C81 C80 C85 117.2(6) . . ?
C60 C61 C62 121.1(6) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C79 C92 C91 123.7(6) . . ?
C79 C92 C87 119.3(5) . . ?
C91 C92 C87 117.0(6) . . ?
C30 N2 C32 122.9(5) . . ?
C30 N2 H2N 118.6 . . ?
C32 N2 H2N 118.6 . . ?
C59 C58 C57 121.5(6) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C87 C86 C85 122.9(6) . . ?
C87 C86 H86 118.5 . . ?
C85 C86 H86 118.5 . . ?
C44 C45 C46 121.4(7) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C22 C21 C20 120.9(6) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C86 C87 C88 121.7(6) . . ?
C86 C87 C92 118.8(6) . . ?
C88 C87 C92 119.5(6) . . ?
N2 C32 C33 109.3(4) . . ?
N2 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
N2 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
C99 N7 C101 135.9(13) . . ?
C99 N7 C100 113.6(11) . . ?
C101 N7 C100 110.6(11) . . ?
C65 C66 C67 119.6(7) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C82 C81 C80 120.7(7) . . ?
C82 C81 H81 119.6 . . ?
C80 C81 H81 119.6 . . ?
C19 C20 C21 119.8(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C66 C65 C64 121.0(7) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C36 C35 C34 121.0(7) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C83 C84 C85 122.4(7) . . ?
C83 C84 H84 118.8 . . ?
C85 C84 H84 118.8 . . ?
C58 C59 C60 121.4(7) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C61 C60 C59 119.8(6) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C89 C88 C87 120.6(7) . . ?
C89 C88 H88 119.7 . . ?
C87 C88 H88 119.7 . . ?
C43 C42 C41 121.3(8) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C102 O20 Cd4 125.2(8) . . ?
C115 O17 Cd2 123.8(7) . . ?
C38 C37 C36 120.2(7) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C84 C83 C82 119.9(7) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C81 C82 C83 121.5(7) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 H82 119.3 . . ?
C90 C91 C92 121.3(7) . . ?
C90 C91 H91 119.4 . . ?
C92 C91 H91 119.4 . . ?
C88 C89 C90 120.4(8) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
O24 C93 N6 123.9(9) . . ?
O24 C93 H93 118.0 . . ?
N6 C93 H93 118.0 . . ?
C35 C36 C37 120.8(8) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C105 O22 Cd4 128.9(13) . . ?
C68 C67 C66 122.1(7) . . ?
C68 C67 H67 118.9 . . ?
C66 C67 H67 118.9 . . ?
C45 C44 C43 120.8(7) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C96 N5 C97 123.5(12) . . ?
C96 N5 C98 119.6(13) . . ?
C97 N5 C98 116.9(11) . . ?
C91 C90 C89 121.1(7) . . ?
C91 C90 H90 119.5 . . ?
C89 C90 H90 119.5 . . ?
C42 C43 C44 120.1(8) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C111 O19 Cd2 139.8(11) . . ?
C108 O21 Cd4 127.4(11) . . ?
N6 C94 H94A 109.5 . . ?
N6 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N6 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N5 C98 H98A 109.5 . . ?
N5 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N5 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N7 C99 O25 113.3(12) . . ?
N7 C99 H99 123.3 . . ?
O25 C99 H99 123.3 . . ?
N5 C97 H97A 109.5 . . ?
N5 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
N5 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N7 C101 H10A 120.0 . . ?
N7 C101 H10B 120.0 . . ?
H10A C101 H10B 120.0 . . ?
N7 C100 H10C 109.5 . . ?
N7 C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
N7 C100 H10E 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
N5 C96 O23 124.8(18) . . ?
N5 C96 H96 117.6 . . ?
O23 C96 H96 117.6 . . ?
N6 C95 H95A 109.5 . . ?
N6 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
N6 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N9 C106 H10F 109.5 . . ?
N9 C106 H10G 109.5 . . ?
H10F C106 H10G 109.5 . . ?
N9 C106 H10H 109.5 . . ?
H10F C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
O20 C102 N8 131.6(17) . . ?
O20 C102 H102 114.2 . . ?
N8 C102 H102 114.2 . . ?
O22 C105 N9 147(3) . . ?
O22 C105 H105 106.6 . . ?
N9 C105 H105 106.6 . . ?
N12 C112 H11A 109.5 . . ?
N12 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
N12 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
O19 C111 N12 131.0(18) . . ?
O19 C111 H111 114.5 . . ?
N12 C111 H111 114.5 . . ?
N9 C107 H10I 109.5 . . ?
N9 C107 H10J 109.5 . . ?
H10I C107 H10J 109.5 . . ?
N9 C107 H10K 109.5 . . ?
H10I C107 H10K 109.5 . . ?
H10J C107 H10K 109.5 . . ?
O21 C108 N10 123.7(18) . . ?
O21 C108 H108 118.1 . . ?
N10 C108 H108 118.1 . . ?
N8 C104 H10L 109.5 . . ?
N8 C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
N8 C104 H10N 109.5 . . ?
H10L C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
N8 C103 H10O 109.5 . . ?
N8 C103 H10P 109.5 . . ?
H10O C103 H10P 109.5 . . ?
N8 C103 H10Q 109.5 . . ?
H10O C103 H10Q 109.5 . . ?
H10P C103 H10Q 109.5 . . ?
C105 N9 C106 124(2) . . ?
C105 N9 C107 120.0(19) . . ?
C106 N9 C107 115.9(14) . . ?
C111 N12 C114 118.7(17) . . ?
C111 N12 C112 124.9(16) . . ?
C114 N12 C112 116.0(17) . . ?
C102 N8 C103 119.6(18) . . ?
C102 N8 C104 125.0(17) . . ?
C103 N8 C104 115.2(14) . . ?
C108 N10 C113 121(2) . . ?
C108 N10 C124 121.0(19) . . ?
C113 N10 C124 114.4(17) . . ?
N10 C113 H11D 109.5 . . ?
N10 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
N10 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
N12 C114 H11G 109.5 . . ?
N12 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
N12 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
O17 C115 N13 145.2(15) . . ?
O17 C115 H115 107.4 . . ?
N13 C115 H115 107.4 . . ?
N13 C116 H11J 109.5 . . ?
N13 C116 H11K 109.5 . . ?
H11J C116 H11K 109.5 . . ?
N13 C116 H11L 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
N13 C117 H11M 109.5 . . ?
N13 C117 H11N 109.5 . . ?
H11M C117 H11N 109.5 . . ?
N13 C117 H11O 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C115 N13 C117 132(2) . . ?
C115 N13 C116 115.6(16) . . ?
C117 N13 C116 111(2) . . ?
C109 N11 C110 115.3(16) . . ?
C109 N11 C125 116(2) . . ?
C110 N11 C125 128(2) . . ?
N11 C109 O18 127.9(19) . . ?
N11 C109 H109 116.1 . . ?
O18 C109 H109 116.1 . . ?
N11 C125 H12I 109.5 . . ?
N11 C125 H12J 109.5 . . ?
H12I C125 H12J 109.5 . . ?
N11 C125 H12K 109.5 . . ?
H12I C125 H12K 109.5 . . ?
H12J C125 H12K 109.5 . . ?
C10A N11A C126 122(3) . . ?
C10A N11A C110 115.0(17) . . ?
C126 N11A C110 122(3) . . ?
O18 C10A N11A 124(2) . . ?
O18 C10A H10R 118.2 . . ?
N11A C10A H10R 118.2 . . ?
N11A C126 H12D 109.5 . . ?
N11A C126 H12E 109.5 . . ?
H12D C126 H12E 109.5 . . ?
N11A C126 H12F 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C10A O18 Cd2 122.3(12) . . ?
C109 O18 Cd2 119.8(9) . . ?
N11 C110 H11P 109.5 . . ?
N11 C110 H11Q 109.5 . . ?
H11P C110 H11Q 109.5 . . ?
N11 C110 H11R 109.5 . . ?
H11P C110 H11R 109.5 . . ?
H11Q C110 H11R 109.5 . . ?
N10 C124 H12A 109.5 . . ?
N10 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
N10 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd3 O12 2.207(4) . ?
Cd3 O14 2.216(4) . ?
Cd3 O8 2.283(4) 3_666 ?
Cd3 O16 2.303(3) 1_655 ?
Cd3 O15 2.371(4) 1_655 ?
Cd3 O7 2.503(4) 3_666 ?
Cd3 C74 2.668(5) 1_655 ?
Cd3 C28 2.736(5) 3_666 ?
Cd1 O10 2.165(4) . ?
Cd1 O2 2.201(4) . ?
Cd1 O6 2.213(4) . ?
Cd1 O4 2.276(4) 1_655 ?
Cd1 O3 2.429(4) 1_655 ?
Cd1 C8 2.690(5) 1_655 ?
Cd2 O9 2.211(4) . ?
Cd2 O1 2.247(4) . ?
Cd2 O19 2.269(7) . ?
Cd2 O5 2.277(5) . ?
Cd2 O18 2.285(5) . ?
Cd2 O17 2.302(6) . ?
Cd4 O11 2.208(4) . ?
Cd4 O13 2.208(5) . ?
Cd4 O21 2.275(7) . ?
Cd4 O22 2.286(7) . ?
Cd4 O20 2.298(7) . ?
Cd4 O7 2.329(4) 3_666 ?
O16 C74 1.261(6) . ?
O16 Cd3 2.303(3) 1_455 ?
O12 C51 1.245(6) . ?
O4 C8 1.255(6) . ?
O4 Cd1 2.277(3) 1_455 ?
O8 C28 1.249(7) . ?
O8 Cd3 2.284(4) 3_666 ?
O11 C51 1.270(7) . ?
O14 C70 1.245(7) . ?
O15 C74 1.255(6) . ?
O15 Cd3 2.371(4) 1_455 ?
O7 C28 1.282(7) . ?
O7 Cd4 2.329(4) 3_666 ?
O7 Cd3 2.503(4) 3_666 ?
O2 C1 1.244(7) . ?
O10 C47 1.246(7) . ?
O9 C47 1.253(7) . ?
O1 C1 1.252(7) . ?
O5 C24 1.247(7) . ?
O6 C24 1.243(8) . ?
O3 C8 1.258(7) . ?
O3 Cd1 2.429(4) 1_455 ?
C77 C71 1.385(7) . ?
C77 C76 1.401(7) . ?
C77 H77 0.9500 . ?
C73 C75 1.382(7) . ?
C73 C72 1.395(7) . ?
C73 C74 1.503(6) . ?
N1 C4 1.371(7) . ?
N1 C9 1.454(6) . ?
N1 H1N 0.8800 . ?
C74 Cd3 2.668(5) 1_455 ?
N4 C76 1.386(7) . ?
N4 C78 1.459(6) . ?
N4 H4N 0.8800 . ?
C71 C72 1.393(7) . ?
C71 C70 1.506(7) . ?
O13 C70 1.260(8) . ?
C50 C49 1.390(7) . ?
C50 C52 1.391(7) . ?
C50 C51 1.495(6) . ?
C1 C2 1.503(7) . ?
C48 C54 1.384(7) . ?
C48 C49 1.399(7) . ?
C48 C47 1.514(7) . ?
C49 H49 0.9500 . ?
C4 C3 1.405(7) . ?
C4 C5 1.406(7) . ?
C28 C27 1.494(7) . ?
C28 Cd3 2.736(5) 3_666 ?
C25 C31 1.374(7) . ?
C25 C26 1.385(8) . ?
C25 C24 1.507(7) . ?
C52 C53 1.395(7) . ?
C52 H52 0.9500 . ?
N3 C53 1.382(7) . ?
N3 C55 1.456(7) . ?
N3 H3N 0.8800 . ?
C76 C75 1.398(7) . ?
C75 H75 0.9500 . ?
C5 C6 1.379(7) . ?
C5 H5 0.9500 . ?
C72 H72 0.9500 . ?
C26 C27 1.392(7) . ?
C26 H26 0.9500 . ?
C6 C7 1.400(7) . ?
C6 C8 1.501(7) . ?
C8 Cd1 2.690(5) 1_455 ?
C53 C54 1.405(7) . ?
C2 C7 1.387(7) . ?
C2 C3 1.387(7) . ?
C29 C30 1.390(7) . ?
C29 C27 1.401(7) . ?
C29 H29 0.9500 . ?
C54 H54 0.9500 . ?
C3 H3 0.9500 . ?
C40 C39 1.381(9) . ?
C40 C41 1.386(9) . ?
C40 H40 0.9500 . ?
C10 C23 1.403(7) . ?
C10 C11 1.414(7) . ?
C10 C9 1.519(7) . ?
C46 C33 1.405(9) . ?
C46 C41 1.435(8) . ?
C46 C45 1.436(9) . ?
C56 C69 1.404(8) . ?
C56 C57 1.415(8) . ?
C56 C55 1.515(7) . ?
C57 C62 1.431(8) . ?
C57 C58 1.432(8) . ?
C39 C34 1.435(7) . ?
C39 C38 1.439(9) . ?
C30 N2 1.384(7) . ?
C30 C31 1.400(7) . ?
C31 H31 0.9500 . ?
C62 C63 1.400(9) . ?
C62 C61 1.421(9) . ?
C69 C68 1.437(8) . ?
C69 C64 1.439(8) . ?
C11 C16 1.434(7) . ?
C11 C12 1.438(8) . ?
C23 C22 1.429(8) . ?
C23 C18 1.448(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C7 H7 0.9500 . ?
C34 C33 1.412(8) . ?
C34 C35 1.418(9) . ?
C33 C32 1.513(7) . ?
C18 C17 1.381(9) . ?
C18 C19 1.422(8) . ?
C12 C13 1.364(8) . ?
C12 H12 0.9500 . ?
C64 C63 1.391(9) . ?
C64 C65 1.423(9) . ?
N6 C93 1.308(10) . ?
N6 C95 1.429(13) . ?
N6 C94 1.429(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C13 C14 1.404(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.357(10) . ?
C14 H14 0.9500 . ?
C63 H63 0.9500 . ?
C41 C42 1.422(10) . ?
C79 C80 1.403(8) . ?
C79 C92 1.409(9) . ?
C79 C78 1.510(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C68 C67 1.353(10) . ?
C68 H68 0.9500 . ?
C16 C17 1.400(9) . ?
C16 C15 1.426(9) . ?
C22 C21 1.358(8) . ?
C22 H22 0.9500 . ?
C19 C20 1.358(10) . ?
C19 H19 0.9500 . ?
C85 C86 1.385(10) . ?
C85 C84 1.440(9) . ?
C85 C80 1.441(8) . ?
C15 H15 0.9500 . ?
C38 C37 1.333(11) . ?
C38 H38 0.9500 . ?
C17 H17 0.9500 . ?
C80 C81 1.437(9) . ?
C61 C60 1.359(10) . ?
C61 H61 0.9500 . ?
C92 C91 1.435(9) . ?
C92 C87 1.437(8) . ?
N2 C32 1.445(7) . ?
N2 H2N 0.8800 . ?
C58 C59 1.350(9) . ?
C58 H58 0.9500 . ?
C86 C87 1.388(9) . ?
C86 H86 0.9500 . ?
C45 C44 1.351(11) . ?
C45 H45 0.9500 . ?
C21 C20 1.409(10) . ?
C21 H21 0.9500 . ?
C87 C88 1.421(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
N7 C99 1.287(12) . ?
N7 C101 1.350(11) . ?
N7 C100 1.526(14) . ?
C66 C65 1.366(11) . ?
C66 C67 1.400(11) . ?
C66 H66 0.9500 . ?
C81 C82 1.372(10) . ?
C81 H81 0.9500 . ?
C20 H20 0.9500 . ?
C65 H65 0.9500 . ?
C35 C36 1.371(11) . ?
C35 H35 0.9500 . ?
C84 C83 1.328(11) . ?
C84 H84 0.9500 . ?
C59 C60 1.400(10) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C88 C89 1.362(11) . ?
C88 H88 0.9500 . ?
C42 C43 1.350(12) . ?
C42 H42 0.9500 . ?
O20 C102 1.238(18) . ?
O17 C115 1.180(11) . ?
C37 C36 1.417(11) . ?
C37 H37 0.9500 . ?
C83 C82 1.402(11) . ?
C83 H83 0.9500 . ?
C82 H82 0.9500 . ?
O24 C93 1.232(10) . ?
C91 C90 1.357(10) . ?
C91 H91 0.9500 . ?
C89 C90 1.399(12) . ?
C89 H89 0.9500 . ?
C93 H93 0.9500 . ?
C36 H36 0.9500 . ?
O22 C105 1.109(17) . ?
C67 H67 0.9500 . ?
C44 C43 1.416(13) . ?
C44 H44 0.9500 . ?
N5 C96 1.34(2) . ?
N5 C97 1.437(15) . ?
N5 C98 1.444(12) . ?
C90 H90 0.9500 . ?
C43 H43 0.9500 . ?
O19 C111 1.142(17) . ?
O21 C108 1.236(18) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O25 C99 1.351(13) . ?
O23 C96 1.304(17) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C101 H10A 0.9500 . ?
C101 H10B 0.9500 . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C96 H96 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C106 N9 1.526(18) . ?
C106 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C102 N8 1.319(15) . ?
C102 H102 0.9500 . ?
C105 N9 1.353(19) . ?
C105 H105 0.9500 . ?
C112 N12 1.58(2) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C111 N12 1.393(18) . ?
C111 H111 0.9500 . ?
C107 N9 1.570(16) . ?
C107 H10I 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C108 N10 1.281(16) . ?
C108 H108 0.9500 . ?
C104 N8 1.56(3) . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C103 N8 1.406(16) . ?
C103 H10O 0.9800 . ?
C103 H10P 0.9800 . ?
C103 H10Q 0.9800 . ?
N12 C114 1.55(2) . ?
N10 C113 1.53(3) . ?
N10 C124 1.507(17) . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 N13 1.223(15) . ?
C115 H115 0.9500 . ?
C116 N13 1.608(17) . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C117 N13 1.41(2) . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
N11 C109 1.289(19) . ?
N11 C110 1.49(2) . ?
N11 C125 1.51(3) . ?
C109 O18 1.302(17) . ?
C109 H109 0.9500 . ?
C125 H12I 0.9800 . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
N11A C10A 1.34(3) . ?
N11A C126 1.43(5) . ?
N11A C110 1.68(3) . ?
C10A O18 1.137(19) . ?
C10A H10R 0.9500 . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C110 H11P 0.9800 . ?
C110 H11Q 0.9800 . ?
C110 H11R 0.9800 . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
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
N1 H1N O25 0.88 1.97 2.848(8) 171.8 1_465
N3 H3N O24 0.88 2.18 2.976(8) 150.0 .
C54 H54 O24 0.95 2.51 3.299(8) 140.6 .
C106 H10F N11 0.98 2.68 3.65(2) 171.2 3_566
C106 H10H O15 0.98 2.60 3.349(13) 133.8 .
C105 H105 O20 0.95 2.60 3.33(2) 134.4 .
C104 H10M O23 0.98 2.46 3.34(3) 149.7 .
C103 H10P O15 0.98 2.41 3.327(15) 156.0 .
C113 H11F O5 0.98 2.26 3.22(2) 169.2 3_666
C115 H115 O1 0.95 2.43 2.989(11) 117.4 .
C10A H10R O9 0.95 2.59 3.27(2) 128.6 .
C126 H12E N11A 0.98 1.59 2.31(6) 126.5 3_666
C126 H12F O21 0.98 3.02 3.56(8) 116.3 3_666
C126 H12F N10 0.98 2.91 3.73(8) 141.6 3_666
N1 H1N O25 0.88 1.97 2.848(8) 171.8 1_465
N3 H3N O24 0.88 2.18 2.976(8) 150.0 .
C54 H54 O24 0.95 2.51 3.299(8) 140.6 .
C106 H10F N11 0.98 2.68 3.65(2) 171.2 3_566
C106 H10H O15 0.98 2.60 3.349(13) 133.8 .
C105 H105 O20 0.95 2.60 3.33(2) 134.4 .
C104 H10M O23 0.98 2.46 3.34(3) 149.7 .
C103 H10P O15 0.98 2.41 3.327(15) 156.0 .
C113 H11F O5 0.98 2.26 3.22(2) 169.2 3_666
C115 H115 O1 0.95 2.43 2.989(11) 117.4 .
C10A H10R O9 0.95 2.59 3.27(2) 128.6 .
C126 H12E N11A 0.98 1.59 2.31(6) 126.5 3_666
C126 H12F O21 0.98 3.02 3.56(8) 116.3 3_666
C126 H12F N10 0.98 2.91 3.73(8) 141.6 3_666
