#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:35:44 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240043.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_7240043
loop_
_publ_author_name
'Zhang, Li-Qing'
'Wang, Xiu-Wen'
'Gu, Lei'
'Yu, Ying-Hui'
'Gao, Jin-Sheng'
_publ_section_title
;
 Three pairs of luminescent coordination polymers based on CoII and CdII
 clusters for the detection of antibiotics, pesticides and chiral nitro
 aromatic compounds
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              9476
_journal_page_last               9485
_journal_paper_doi               10.1039/D0RA00329H
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C124 H98 Cd6 N12 O35'
_chemical_formula_weight         2990.54
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-11-14 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.803(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7678(12)
_cell_length_b                   43.169(5)
_cell_length_c                   14.1953(16)
_cell_measurement_reflns_used    31848
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.68
_cell_volume                     6434.4(13)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            99283
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.8839
_exptl_absorpt_correction_T_min  0.7934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.050(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1602
_refine_ls_number_reflns         31848
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0721P)²+4.5264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                25861
_reflns_number_total             31848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra00329h2.cif
_cod_data_source_block           1004
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240042--7240047.cif.
;
_cod_original_cell_volume        6434.5(12)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7240043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.46434(4) 1.210190(10) 0.35978(4) 0.05560(12) Uani 1 1 d . . .
Cd2 Cd -0.58371(5) 1.024427(9) 0.24264(4) 0.05539(12) Uani 1 1 d . . .
Cd3 Cd -0.33701(4) 0.975499(8) 0.15186(3) 0.04213(9) Uani 1 1 d . . .
Cd4 Cd 0.22257(4) 0.893830(13) 0.58372(4) 0.05813(12) Uani 1 1 d . . .
Cd5 Cd -0.29280(4) 0.802600(9) 0.18466(3) 0.04563(9) Uani 1 1 d . . .
Cd6 Cd 0.11796(5) 0.617657(13) 0.23944(4) 0.06433(13) Uani 1 1 d . . .
C1 C -0.5133(7) 1.2785(2) 0.2615(6) 0.074(2) Uani 1 1 d . . .
H1A H -0.5206 1.2677 0.2039 0.088 Uiso 1 1 calc R . .
C2 C -0.5337(9) 1.3107(2) 0.2574(7) 0.081(2) Uani 1 1 d . . .
H2A H -0.5582 1.3210 0.1987 0.098 Uiso 1 1 calc R . .
C3 C -0.5167(7) 1.32558(19) 0.3401(8) 0.078(2) Uani 1 1 d . . .
H3A H -0.5259 1.3470 0.3392 0.093 Uiso 1 1 calc R . .
C4 C -0.4853(6) 1.31040(17) 0.4298(6) 0.0632(17) Uani 1 1 d . . .
C5 C -0.4687(8) 1.3264(2) 0.5243(8) 0.086(3) Uani 1 1 d . . .
H5A H -0.4822 1.3476 0.5267 0.103 Uiso 1 1 calc R . .
C6 C -0.4357(7) 1.3108(2) 0.6022(6) 0.072(2) Uani 1 1 d . . .
H6A H -0.4242 1.3215 0.6605 0.087 Uiso 1 1 calc R . .
C7 C -0.4151(7) 1.27757(19) 0.6058(5) 0.0645(19) Uani 1 1 d . . .
C8 C -0.3846(10) 1.2617(3) 0.6902(7) 0.089(3) Uani 1 1 d . . .
H8A H -0.3823 1.2715 0.7489 0.107 Uiso 1 1 calc R . .
C9 C -0.3593(11) 1.2329(4) 0.6871(7) 0.113(4) Uani 1 1 d . . .
H9A H -0.3275 1.2225 0.7448 0.135 Uiso 1 1 calc R . .
C10 C -0.3786(9) 1.2150(3) 0.5939(8) 0.092(3) Uani 1 1 d . . .
H10 H -0.3661 1.1937 0.5933 0.110 Uiso 1 1 calc R . .
C11 C -0.4297(6) 1.26195(15) 0.5193(5) 0.0519(14) Uani 1 1 d . . .
C12 C -0.4683(5) 1.27812(15) 0.4279(5) 0.0493(13) Uani 1 1 d . . .
C13 C -0.6671(6) 1.17340(15) 0.3535(4) 0.0495(13) Uani 1 1 d . . .
C14 C -0.7808(5) 1.15241(13) 0.3486(4) 0.0441(12) Uani 1 1 d . . .
C15 C -0.9006(5) 1.16216(15) 0.3100(5) 0.0484(13) Uani 1 1 d . . .
H15A H -0.9148 1.1818 0.2824 0.058 Uiso 1 1 calc R . .
C16 C -1.0047(6) 1.14206(15) 0.3120(5) 0.0545(15) Uani 1 1 d . . .
C17 C -0.9846(6) 1.11363(15) 0.3529(5) 0.0556(15) Uani 1 1 d . . .
H17A H -1.0531 1.1005 0.3529 0.067 Uiso 1 1 calc R . .
C18 C -0.8648(7) 1.10427(15) 0.3938(5) 0.0547(15) Uani 1 1 d . . .
C19 C -0.7595(6) 1.12346(15) 0.3923(5) 0.0540(14) Uani 1 1 d . . .
H19A H -0.6772 1.1169 0.4200 0.065 Uiso 1 1 calc R . .
C20 C -1.1697(7) 1.17719(19) 0.2297(7) 0.074(2) Uani 1 1 d . . .
H20A H -1.0983 1.1918 0.2415 0.089 Uiso 1 1 calc R . .
C21 C -1.2120(14) 1.1711(3) 0.1217(9) 0.134(5) Uani 1 1 d . . .
H21A H -1.1395 1.1655 0.0964 0.201 Uiso 1 1 calc R . .
H21B H -1.2500 1.1895 0.0898 0.201 Uiso 1 1 calc R . .
H21C H -1.2731 1.1546 0.1106 0.201 Uiso 1 1 calc R . .
C22 C -1.2781(5) 1.19025(15) 0.2741(6) 0.0561(16) Uani 1 1 d . . .
C23 C -0.7297(8) 1.06132(18) 0.4701(5) 0.0699(19) Uani 1 1 d . . .
H23A H -0.6710 1.0762 0.5088 0.084 Uiso 1 1 calc R . .
C24 C -0.7457(13) 1.0335(3) 0.5330(7) 0.115(4) Uani 1 1 d . . .
H24A H -0.7887 1.0399 0.5822 0.173 Uiso 1 1 calc R . .
H24B H -0.6634 1.0253 0.5627 0.173 Uiso 1 1 calc R . .
H24C H -0.7950 1.0178 0.4936 0.173 Uiso 1 1 calc R . .
C25 C -0.6750(7) 1.05024(14) 0.3896(5) 0.0592(17) Uani 1 1 d . . .
C26 C -0.5135(7) 1.09790(16) 0.2292(7) 0.071(2) Uani 1 1 d . . .
H26A H -0.4823 1.0961 0.2955 0.086 Uiso 1 1 calc R . .
C27 C -0.5101(8) 1.12657(16) 0.1860(8) 0.078(2) Uani 1 1 d . . .
H27A H -0.4721 1.1433 0.2225 0.093 Uiso 1 1 calc R . .
C28 C -0.5621(8) 1.13019(15) 0.0910(7) 0.072(2) Uani 1 1 d . . .
H28A H -0.5653 1.1498 0.0633 0.086 Uiso 1 1 calc R . .
C29 C -0.6112(6) 1.10472(13) 0.0337(6) 0.0614(18) Uani 1 1 d . . .
C30 C -0.6662(7) 1.10633(18) -0.0659(7) 0.074(2) Uani 1 1 d . . .
H30A H -0.6683 1.1254 -0.0968 0.089 Uiso 1 1 calc R . .
C31 C -0.7166(8) 1.08110(19) -0.1189(7) 0.074(2) Uani 1 1 d . . .
H31A H -0.7517 1.0830 -0.1847 0.088 Uiso 1 1 calc R . .
C32 C -0.7146(6) 1.05221(15) -0.0724(5) 0.0560(15) Uani 1 1 d . . .
C33 C -0.7645(6) 1.02500(18) -0.1243(6) 0.0638(16) Uani 1 1 d . . .
H33A H -0.7987 1.0258 -0.1904 0.077 Uiso 1 1 calc R . .
C34 C -0.7610(6) 0.99828(17) -0.0755(6) 0.0656(18) Uani 1 1 d . . .
H34A H -0.7930 0.9803 -0.1083 0.079 Uiso 1 1 calc R . .
C35 C -0.7101(6) 0.99714(15) 0.0237(5) 0.0588(16) Uani 1 1 d . . .
H35A H -0.7106 0.9783 0.0556 0.071 Uiso 1 1 calc R . .
C36 C -0.6629(5) 1.04966(12) 0.0270(5) 0.0470(13) Uani 1 1 d . . .
C37 C -0.6125(5) 1.07594(12) 0.0814(5) 0.0475(13) Uani 1 1 d . . .
C38 C -0.2686(6) 1.05030(15) 0.1343(6) 0.0580(15) Uani 1 1 d . . .
H38A H -0.2347 1.0485 0.2002 0.070 Uiso 1 1 calc R . .
C39 C -0.2667(6) 1.07944(14) 0.0864(6) 0.0627(19) Uani 1 1 d . . .
H39A H -0.2297 1.0964 0.1226 0.075 Uiso 1 1 calc R . .
C40 C -0.3149(6) 1.08331(15) -0.0061(7) 0.066(2) Uani 1 1 d . . .
H40A H -0.3118 1.1025 -0.0351 0.080 Uiso 1 1 calc R . .
C41 C -0.3719(6) 1.05736(15) -0.0609(6) 0.0563(16) Uani 1 1 d . . .
C42 C -0.4266(8) 1.0587(2) -0.1612(7) 0.074(2) Uani 1 1 d . . .
H42A H -0.4306 1.0777 -0.1930 0.089 Uiso 1 1 calc R . .
C43 C -0.4710(8) 1.0343(2) -0.2097(6) 0.078(2) Uani 1 1 d . . .
H43A H -0.5018 1.0361 -0.2761 0.094 Uiso 1 1 calc R . .
C44 C -0.4749(6) 1.00418(18) -0.1652(5) 0.0590(16) Uani 1 1 d . . .
C45 C -0.5247(7) 0.9765(2) -0.2139(5) 0.0714(19) Uani 1 1 d . . .
H45A H -0.5592 0.9769 -0.2801 0.086 Uiso 1 1 calc R . .
C46 C -0.5222(7) 0.94976(19) -0.1650(6) 0.0689(19) Uani 1 1 d . . .
H46A H -0.5517 0.9315 -0.1972 0.083 Uiso 1 1 calc R . .
C47 C -0.4754(7) 0.94970(17) -0.0667(6) 0.0648(18) Uani 1 1 d . . .
H47A H -0.4775 0.9312 -0.0335 0.078 Uiso 1 1 calc R . .
C48 C -0.4261(5) 1.00181(14) -0.0647(4) 0.0466(12) Uani 1 1 d . . .
C49 C -0.3701(5) 1.02884(12) -0.0126(4) 0.0427(12) Uani 1 1 d . . .
C50 C -0.5425(8) 0.9280(2) 0.5738(7) 0.076(2) Uani 1 1 d . . .
C51 C -0.4060(6) 0.93760(17) 0.5929(5) 0.0596(17) Uani 1 1 d . . .
C52 C -0.3761(6) 0.96141(18) 0.5400(5) 0.0650(18) Uani 1 1 d . . .
H52A H -0.4373 0.9709 0.4921 0.078 Uiso 1 1 calc R . .
C53 C -0.2500(6) 0.97111(15) 0.5604(4) 0.0541(14) Uani 1 1 d . . .
C54 C -0.1564(6) 0.95723(14) 0.6329(4) 0.0483(13) Uani 1 1 d . . .
H54A H -0.0725 0.9640 0.6440 0.058 Uiso 1 1 calc R . .
C55 C -0.1896(6) 0.93343(15) 0.6876(4) 0.0515(13) Uani 1 1 d . . .
C56 C -0.3187(6) 0.92269(18) 0.6682(6) 0.0634(18) Uani 1 1 d . . .
H56A H -0.3439 0.9066 0.7036 0.076 Uiso 1 1 calc R . .
C57 C -0.2869(9) 1.01220(14) 0.4400(5) 0.071(2) Uani 1 1 d . . .
H57A H -0.3685 1.0162 0.4577 0.085 Uiso 1 1 calc R . .
C58 C -0.2153(13) 1.04274(17) 0.4321(8) 0.128(6) Uani 1 1 d . . .
H58A H -0.2290 1.0569 0.4809 0.192 Uiso 1 1 calc R . .
H58B H -0.2466 1.0517 0.3694 0.192 Uiso 1 1 calc R . .
H58C H -0.1259 1.0386 0.4411 0.192 Uiso 1 1 calc R . .
C59 C -0.3066(6) 0.99500(12) 0.3431(4) 0.0475(13) Uani 1 1 d . . .
C60 C 0.0217(5) 0.92859(15) 0.7836(4) 0.0487(13) Uani 1 1 d . . .
H60A H 0.0282 0.9512 0.7876 0.058 Uiso 1 1 calc R . .
C61 C 0.0841(8) 0.9144(2) 0.8805(5) 0.076(2) Uani 1 1 d . . .
H61A H 0.0486 0.9234 0.9304 0.114 Uiso 1 1 calc R . .
H61B H 0.1741 0.9182 0.8939 0.114 Uiso 1 1 calc R . .
H61C H 0.0691 0.8924 0.8785 0.114 Uiso 1 1 calc R . .
C62 C 0.0885(5) 0.91675(15) 0.7072(4) 0.0483(13) Uani 1 1 d . . .
C63 C -0.1303(6) 0.93952(13) 0.1371(4) 0.0489(13) Uani 1 1 d . . .
C64 C -0.0278(5) 0.91694(12) 0.1266(4) 0.0427(11) Uani 1 1 d . . .
C65 C -0.0638(5) 0.89045(13) 0.0701(4) 0.0437(11) Uani 1 1 d . . .
H65A H -0.1494 0.8867 0.0434 0.052 Uiso 1 1 calc R . .
C66 C 0.0261(6) 0.87009(13) 0.0542(4) 0.0446(12) Uani 1 1 d . . .
C67 C 0.1535(5) 0.87451(12) 0.0985(4) 0.0410(11) Uani 1 1 d . . .
H67A H 0.2142 0.8601 0.0895 0.049 Uiso 1 1 calc R . .
C68 C 0.1899(5) 0.89990(12) 0.1553(4) 0.0396(11) Uani 1 1 d . . .
C69 C 0.0998(6) 0.92244(12) 0.1693(4) 0.0470(12) Uani 1 1 d . . .
H69A H 0.1250 0.9402 0.2056 0.056 Uiso 1 1 calc R . .
C70 C -0.1259(6) 0.83608(18) -0.0457(4) 0.0568(16) Uani 1 1 d . . .
H70A H -0.1722 0.8538 -0.0795 0.068 Uiso 1 1 calc R . .
C71 C -0.1216(9) 0.8109(3) -0.1168(7) 0.100(4) Uani 1 1 d . . .
H71A H -0.1326 0.8197 -0.1803 0.150 Uiso 1 1 calc R . .
H71B H -0.1887 0.7963 -0.1159 0.150 Uiso 1 1 calc R . .
H71C H -0.0409 0.8005 -0.0999 0.150 Uiso 1 1 calc R . .
C72 C -0.1915(8) 0.82551(19) 0.0358(7) 0.073(2) Uani 1 1 d . . .
C73 C 0.3679(5) 0.92205(12) 0.2756(4) 0.0411(11) Uani 1 1 d . . .
H73A H 0.3031 0.9265 0.3126 0.049 Uiso 1 1 calc R . .
C74 C 0.4792(8) 0.90523(17) 0.3378(6) 0.075(2) Uani 1 1 d . . .
H74A H 0.4523 0.8851 0.3538 0.113 Uiso 1 1 calc R . .
H74B H 0.5102 0.9168 0.3960 0.113 Uiso 1 1 calc R . .
H74C H 0.5458 0.9031 0.3032 0.113 Uiso 1 1 calc R . .
C75 C 0.4095(5) 0.95206(13) 0.2331(5) 0.0484(13) Uani 1 1 d . . .
C76 C 0.1338(7) 0.85580(18) 0.3809(5) 0.0625(16) Uani 1 1 d . . .
H76A H 0.1382 0.8754 0.3547 0.075 Uiso 1 1 calc R . .
C77 C 0.0976(8) 0.8322(2) 0.3194(6) 0.075(2) Uani 1 1 d . . .
H77A H 0.0798 0.8354 0.2529 0.090 Uiso 1 1 calc R . .
C78 C 0.0880(8) 0.8039(2) 0.3562(7) 0.086(2) Uani 1 1 d . . .
H78A H 0.0634 0.7873 0.3146 0.104 Uiso 1 1 calc R . .
C79 C 0.1147(6) 0.7988(2) 0.4586(6) 0.071(2) Uani 1 1 d . . .
C80 C 0.1050(9) 0.7692(2) 0.4974(9) 0.092(3) Uani 1 1 d . . .
H80A H 0.0822 0.7523 0.4568 0.110 Uiso 1 1 calc R . .
C81 C 0.1290(9) 0.7656(3) 0.5932(10) 0.101(3) Uani 1 1 d . . .
H81A H 0.1218 0.7462 0.6194 0.122 Uiso 1 1 calc R . .
C82 C 0.1668(9) 0.7925(2) 0.6575(7) 0.089(3) Uani 1 1 d . . .
C83 C 0.1989(13) 0.7902(3) 0.7597(10) 0.115(4) Uani 1 1 d . . .
H83A H 0.1974 0.7711 0.7899 0.138 Uiso 1 1 calc R . .
C84 C 0.2320(13) 0.8163(3) 0.8129(9) 0.122(4) Uani 1 1 d . . .
H84A H 0.2406 0.8159 0.8795 0.146 Uiso 1 1 calc R . .
C85 C 0.2539(11) 0.8450(3) 0.7652(7) 0.100(3) Uani 1 1 d . . .
H85A H 0.2897 0.8620 0.8014 0.120 Uiso 1 1 calc R . .
C86 C 0.1841(6) 0.8223(2) 0.6190(7) 0.068(2) Uani 1 1 d . . .
C87 C 0.1544(5) 0.82403(16) 0.5125(5) 0.0556(16) Uani 1 1 d . . .
C88 C -0.2078(7) 0.87127(15) 0.2835(5) 0.0551(14) Uani 1 1 d . . .
H88A H -0.2149 0.8772 0.2196 0.066 Uiso 1 1 calc R . .
C89 C -0.1780(6) 0.89343(14) 0.3530(5) 0.0569(15) Uani 1 1 d . . .
H89A H -0.1667 0.9139 0.3364 0.068 Uiso 1 1 calc R . .
C90 C -0.1651(6) 0.88520(15) 0.4467(5) 0.0588(16) Uani 1 1 d . . .
H90A H -0.1454 0.9001 0.4951 0.071 Uiso 1 1 calc R . .
C91 C -0.1812(5) 0.85470(14) 0.4703(4) 0.0453(12) Uani 1 1 d . . .
C92 C -0.1636(7) 0.84382(18) 0.5689(5) 0.0627(17) Uani 1 1 d . . .
H92A H -0.1425 0.8579 0.6195 0.075 Uiso 1 1 calc R . .
C93 C -0.1774(6) 0.81319(18) 0.5888(5) 0.0615(17) Uani 1 1 d . . .
H93A H -0.1631 0.8066 0.6527 0.074 Uiso 1 1 calc R . .
C94 C -0.2135(5) 0.79155(15) 0.5129(4) 0.0496(13) Uani 1 1 d . . .
C95 C -0.2364(7) 0.76031(19) 0.5299(6) 0.0686(19) Uani 1 1 d . . .
H95A H -0.2250 0.7529 0.5928 0.082 Uiso 1 1 calc R . .
C96 C -0.2765(7) 0.74026(17) 0.4516(6) 0.0653(18) Uani 1 1 d . . .
H96A H -0.2916 0.7195 0.4620 0.078 Uiso 1 1 calc R . .
C97 C -0.2932(7) 0.75154(14) 0.3604(5) 0.0565(15) Uani 1 1 d . . .
H97A H -0.3203 0.7379 0.3091 0.068 Uiso 1 1 calc R . .
C98 C -0.2331(5) 0.80087(13) 0.4157(4) 0.0420(11) Uani 1 1 d . . .
C99 C -0.2143(5) 0.83269(13) 0.3951(4) 0.0417(11) Uani 1 1 d . . .
C100 C -0.6460(12) 0.6409(3) 0.2423(17) 0.136(7) Uani 1 1 d . . .
C101 C -0.5205(9) 0.65582(19) 0.2341(9) 0.088(3) Uani 1 1 d . . .
C102 C -0.5131(8) 0.66943(18) 0.1445(8) 0.087(3) Uani 1 1 d . . .
H10C H -0.5823 0.6689 0.0921 0.105 Uiso 1 1 calc R . .
C103 C -0.4024(8) 0.68327(16) 0.1374(6) 0.073(2) Uani 1 1 d . . .
C104 C -0.2972(7) 0.68360(14) 0.2128(5) 0.0619(18) Uani 1 1 d . . .
H10D H -0.2212 0.6924 0.2053 0.074 Uiso 1 1 calc R . .
C105 C -0.3066(7) 0.67047(13) 0.3004(5) 0.0531(14) Uani 1 1 d . . .
C106 C -0.4221(8) 0.65650(18) 0.3079(7) 0.078(2) Uani 1 1 d . . .
H10E H -0.4289 0.6476 0.3661 0.094 Uiso 1 1 calc R . .
C107 C -0.3027(12) 0.71535(19) 0.0414(5) 0.091(3) Uani 1 1 d . . .
H10F H -0.2226 0.7038 0.0600 0.109 Uiso 1 1 calc R . .
C108 C -0.3192(18) 0.7246(2) -0.0632(7) 0.151(7) Uani 1 1 d . . .
H10G H -0.3150 0.7065 -0.1016 0.227 Uiso 1 1 calc R . .
H10H H -0.2528 0.7387 -0.0697 0.227 Uiso 1 1 calc R . .
H10I H -0.4005 0.7344 -0.0849 0.227 Uiso 1 1 calc R . .
C109 C -0.2917(11) 0.74378(15) 0.1041(5) 0.076(3) Uani 1 1 d . . .
C110 C -0.0891(6) 0.68185(15) 0.3710(5) 0.0536(14) Uani 1 1 d . . .
H11A H -0.0973 0.7027 0.3434 0.064 Uiso 1 1 calc R . .
C111 C -0.0066(8) 0.6826(2) 0.4741(5) 0.072(2) Uani 1 1 d . . .
H11B H -0.0355 0.6989 0.5099 0.108 Uiso 1 1 calc R . .
H11C H 0.0806 0.6862 0.4717 0.108 Uiso 1 1 calc R . .
H11D H -0.0135 0.6631 0.5052 0.108 Uiso 1 1 calc R . .
C112 C -0.0274(8) 0.65975(19) 0.3077(5) 0.0628(18) Uani 1 1 d . . .
C113 C -0.0484(6) 0.64282(15) 0.0330(5) 0.0582(15) Uani 1 1 d . . .
H11E H -0.0462 0.6611 0.0679 0.070 Uiso 1 1 calc R . .
C114 C -0.1048(7) 0.64359(18) -0.0648(5) 0.0633(17) Uani 1 1 d . . .
H11F H -0.1357 0.6619 -0.0957 0.076 Uiso 1 1 calc R . .
C115 C -0.1130(6) 0.6163(2) -0.1136(5) 0.0622(17) Uani 1 1 d . . .
H11G H -0.1542 0.6158 -0.1785 0.075 Uiso 1 1 calc R . .
C116 C -0.0613(5) 0.58936(17) -0.0684(5) 0.0541(15) Uani 1 1 d . . .
C117 C -0.0608(7) 0.5602(2) -0.1161(6) 0.076(2) Uani 1 1 d . . .
H11H H -0.0950 0.5587 -0.1821 0.091 Uiso 1 1 calc R . .
C118 C -0.0114(7) 0.53487(19) -0.0664(7) 0.074(2) Uani 1 1 d . . .
H11I H -0.0138 0.5161 -0.0988 0.088 Uiso 1 1 calc R . .
C119 C 0.0429(6) 0.53597(17) 0.0312(6) 0.0639(18) Uani 1 1 d . . .
C120 C 0.0994(8) 0.50986(18) 0.0827(8) 0.079(2) Uani 1 1 d . . .
H12A H 0.1013 0.4910 0.0516 0.095 Uiso 1 1 calc R . .
C121 C 0.1524(9) 0.5128(2) 0.1812(9) 0.094(3) Uani 1 1 d . . .
H12B H 0.1882 0.4957 0.2169 0.112 Uiso 1 1 calc R . .
C122 C 0.1517(9) 0.5417(2) 0.2264(7) 0.083(2) Uani 1 1 d . . .
H12C H 0.1867 0.5432 0.2923 0.099 Uiso 1 1 calc R . .
C123 C 0.0493(6) 0.56408(15) 0.0812(5) 0.0515(14) Uani 1 1 d . . .
C124 C -0.0042(5) 0.59141(14) 0.0315(4) 0.0451(12) Uani 1 1 d . . .
N1 N -0.4847(5) 1.26308(13) 0.3426(4) 0.0570(13) Uani 1 1 d . . .
N2 N -0.4141(5) 1.23099(13) 0.5129(4) 0.0594(13) Uani 1 1 d . . .
N3 N -0.5598(5) 1.07279(11) 0.1790(4) 0.0569(13) Uani 1 1 d . . .
N4 N -0.6605(4) 1.02190(11) 0.0750(4) 0.0480(11) Uani 1 1 d . . .
N5 N -0.3200(4) 1.02544(11) 0.0825(4) 0.0463(10) Uani 1 1 d . . .
N6 N -0.4260(4) 0.97518(11) -0.0152(3) 0.0462(10) Uani 1 1 d . . .
N7 N 0.1633(5) 0.85326(14) 0.4753(4) 0.0573(13) Uani 1 1 d . . .
N8 N 0.2233(6) 0.84662(18) 0.6718(5) 0.0697(17) Uani 1 1 d . . .
N9 N -0.2272(5) 0.84168(11) 0.3011(3) 0.0441(10) Uani 1 1 d . . .
N10 N -0.2728(5) 0.78146(11) 0.3397(4) 0.0464(11) Uani 1 1 d . . .
N11 N 0.0015(5) 0.61842(13) 0.0790(4) 0.0514(11) Uani 1 1 d . . .
N12 N 0.1028(6) 0.56710(14) 0.1788(4) 0.0629(14) Uani 1 1 d . . .
O1 O -0.6819(4) 1.19813(12) 0.3065(4) 0.0663(12) Uani 1 1 d . . .
O2 O -0.5608(5) 1.16503(12) 0.3994(5) 0.0755(15) Uani 1 1 d . . .
O3 O -1.1305(5) 1.14978(13) 0.2736(6) 0.093(2) Uani 1 1 d . . .
O4 O -1.2844(5) 1.18312(14) 0.3548(4) 0.0782(15) Uani 1 1 d . . .
O5 O -1.3589(5) 1.20789(15) 0.2233(4) 0.0773(15) Uani 1 1 d . . .
O6 O -0.8524(6) 1.07562(13) 0.4383(4) 0.0748(14) Uani 1 1 d . . .
O7 O -0.5555(5) 1.04874(14) 0.4003(4) 0.0817(17) Uani 1 1 d . . .
O8 O -0.7494(5) 1.04131(11) 0.3118(3) 0.0613(11) Uani 1 1 d . . .
O9 O -0.5684(6) 0.90291(18) 0.6023(6) 0.098(2) Uani 1 1 d . . .
O10 O -0.6246(7) 0.9441(3) 0.5269(8) 0.168(5) Uani 1 1 d . . .
O11 O -0.2022(5) 0.99439(11) 0.5144(4) 0.0723(15) Uani 1 1 d . . .
O12 O -0.3765(4) 1.00948(11) 0.2710(3) 0.0586(11) Uani 1 1 d . . .
O13 O -0.2545(5) 0.97132(11) 0.3315(4) 0.0665(12) Uani 1 1 d . . .
O14 O -0.1104(4) 0.91950(11) 0.7631(4) 0.0616(12) Uani 1 1 d . . .
O15 O 0.0330(4) 0.89995(12) 0.6431(3) 0.0603(11) Uani 1 1 d . . .
O16 O 0.2019(4) 0.92572(15) 0.7155(4) 0.0735(15) Uani 1 1 d . . .
O17 O -0.1009(5) 0.96727(10) 0.1576(4) 0.0672(13) Uani 1 1 d . . .
O18 O -0.2413(4) 0.93001(10) 0.1295(4) 0.0574(10) Uani 1 1 d . . .
O19 O 0.0026(4) 0.84499(10) -0.0057(3) 0.0514(9) Uani 1 1 d . . .
O20 O -0.3078(7) 0.8229(2) 0.0143(7) 0.133(3) Uani 1 1 d . . .
O21 O -0.1275(8) 0.81868(14) 0.1137(5) 0.092(2) Uani 1 1 d . . .
O22 O 0.3182(4) 0.90062(10) 0.1976(4) 0.0568(11) Uani 1 1 d . . .
O23 O 0.4777(4) 0.95024(10) 0.1750(3) 0.0553(10) Uani 1 1 d . . .
O24 O 0.3735(5) 0.97605(10) 0.2689(4) 0.0703(13) Uani 1 1 d . . .
O25 O -0.6608(11) 0.6305(3) 0.3112(13) 0.173(6) Uani 1 1 d . . .
O26 O -0.7323(8) 0.6402(3) 0.1663(9) 0.184(6) Uani 1 1 d . . .
O27 O -0.4023(8) 0.69510(13) 0.0488(4) 0.098(2) Uani 1 1 d . . .
O28 O -0.1869(7) 0.75364(13) 0.1471(4) 0.0878(18) Uani 1 1 d . . .
O29 O -0.3913(8) 0.75665(14) 0.1095(5) 0.098(2) Uani 1 1 d . . .
O30 O -0.2117(5) 0.67073(11) 0.3814(3) 0.0593(11) Uani 1 1 d . . .
O31 O 0.0605(7) 0.67083(17) 0.2766(5) 0.0925(18) Uani 1 1 d . . .
O32 O -0.0669(7) 0.63213(14) 0.2970(5) 0.0860(17) Uani 1 1 d . . .
O1W O 0.1506(8) 0.92548(17) 0.4522(5) 0.108(2) Uani 1 1 d . . .
H1WA H 0.1858 0.9205 0.4089 0.161 Uiso 1 1 d R . .
H1WB H 0.0965 0.9388 0.4315 0.161 Uiso 1 1 d R . .
O2W O 0.1415(11) 0.5960(2) 0.3925(5) 0.146(4) Uani 1 1 d . . .
H2WA H 0.1868 0.5806 0.3965 0.220 Uiso 1 1 d R . .
H2WB H 0.1618 0.6070 0.4394 0.220 Uiso 1 1 d R . .
O3W O -0.4896(5) 0.82522(12) 0.1636(4) 0.0687(12) Uani 1 1 d . . .
H3WA H -0.5170 0.8228 0.2126 0.103 Uiso 1 1 d R . .
H3WB H -0.5276 0.8144 0.1199 0.103 Uiso 1 1 d R . .
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
_geom_angle_publ_flag
O4 Cd1 N1 124.6(2) 1_655 . ?
O4 Cd1 N2 101.9(2) 1_655 . ?
N1 Cd1 N2 73.2(2) . . ?
O4 Cd1 O2 90.3(2) 1_655 . ?
N1 Cd1 O2 144.8(2) . . ?
N2 Cd1 O2 97.0(2) . . ?
O4 Cd1 O1 132.0(2) 1_655 . ?
N1 Cd1 O1 96.93(19) . . ?
N2 Cd1 O1 113.5(2) . . ?
O2 Cd1 O1 55.18(18) . . ?
O4 Cd1 O5 53.8(2) 1_655 1_655 ?
N1 Cd1 O5 90.3(2) . 1_655 ?
N2 Cd1 O5 135.1(2) . 1_655 ?
O2 Cd1 O5 117.7(2) . 1_655 ?
O1 Cd1 O5 109.80(19) . 1_655 ?
O4 Cd1 C13 112.7(2) 1_655 . ?
N1 Cd1 C13 121.7(2) . . ?
N2 Cd1 C13 106.33(18) . . ?
O2 Cd1 C13 27.44(19) . . ?
O1 Cd1 C13 27.75(18) . . ?
O5 Cd1 C13 117.68(19) 1_655 . ?
O4 Cd1 C22 26.2(2) 1_655 1_655 ?
N1 Cd1 C22 109.3(2) . 1_655 ?
N2 Cd1 C22 120.4(2) . 1_655 ?
O2 Cd1 C22 104.8(2) . 1_655 ?
O1 Cd1 C22 124.67(19) . 1_655 ?
O5 Cd1 C22 27.6(2) 1_655 1_655 ?
C13 Cd1 C22 118.35(18) . 1_655 ?
O24 Cd2 O12 86.24(18) 1_455 . ?
O24 Cd2 N3 167.0(2) 1_455 . ?
O12 Cd2 N3 97.79(19) . . ?
O24 Cd2 O8 90.96(18) 1_455 . ?
O12 Cd2 O8 145.68(16) . . ?
N3 Cd2 O8 92.54(19) . . ?
O24 Cd2 N4 95.07(19) 1_455 . ?
O12 Cd2 N4 106.19(17) . . ?
N3 Cd2 N4 71.94(19) . . ?
O8 Cd2 N4 108.13(16) . . ?
O24 Cd2 O7 104.1(2) 1_455 . ?
O12 Cd2 O7 92.41(18) . . ?
N3 Cd2 O7 88.2(2) . . ?
O8 Cd2 O7 55.17(18) . . ?
N4 Cd2 O7 154.16(18) . . ?
O24 Cd2 C25 97.69(19) 1_455 . ?
O12 Cd2 C25 119.07(19) . . ?
N3 Cd2 C25 91.16(19) . . ?
O8 Cd2 C25 27.66(19) . . ?
N4 Cd2 C25 133.53(18) . . ?
O7 Cd2 C25 27.5(2) . . ?
O18 Cd3 O12 143.18(16) . . ?
O18 Cd3 N6 87.16(17) . . ?
O12 Cd3 N6 129.16(16) . . ?
O18 Cd3 O23 92.50(16) . 1_455 ?
O12 Cd3 O23 83.96(17) . 1_455 ?
N6 Cd3 O23 88.26(16) . 1_455 ?
O18 Cd3 N5 129.98(17) . . ?
O12 Cd3 N5 77.07(17) . . ?
N6 Cd3 N5 69.00(17) . . ?
O23 Cd3 N5 128.13(16) 1_455 . ?
O18 Cd3 O13 90.59(16) . . ?
O12 Cd3 O13 52.68(14) . . ?
N6 Cd3 O13 174.53(17) . . ?
O23 Cd3 O13 86.86(17) 1_455 . ?
N5 Cd3 O13 116.10(17) . . ?
O18 Cd3 O17 53.45(16) . . ?
O12 Cd3 O17 113.73(17) . . ?
N6 Cd3 O17 102.22(17) . . ?
O23 Cd3 O17 143.02(15) 1_455 . ?
N5 Cd3 O17 88.40(15) . . ?
O13 Cd3 O17 80.33(18) . . ?
O18 Cd3 C63 26.46(17) . . ?
O12 Cd3 C63 133.16(17) . . ?
N6 Cd3 C63 94.33(17) . . ?
O23 Cd3 C63 118.13(17) 1_455 . ?
N5 Cd3 C63 109.84(17) . . ?
O13 Cd3 C63 85.80(16) . . ?
O17 Cd3 C63 27.01(17) . . ?
O9 Cd4 O1W 98.1(3) 1_655 . ?
O9 Cd4 N7 109.3(2) 1_655 . ?
O1W Cd4 N7 85.2(2) . . ?
O9 Cd4 O16 94.2(2) 1_655 . ?
O1W Cd4 O16 102.8(3) . . ?
N7 Cd4 O16 154.01(17) . . ?
O9 Cd4 O15 148.5(2) 1_655 . ?
O1W Cd4 O15 93.4(3) . . ?
N7 Cd4 O15 100.73(17) . . ?
O16 Cd4 O15 54.61(15) . . ?
O9 Cd4 N8 101.6(3) 1_655 . ?
O1W Cd4 N8 153.0(3) . . ?
N7 Cd4 N8 70.9(2) . . ?
O16 Cd4 N8 94.2(2) . . ?
O15 Cd4 N8 79.28(19) . . ?
O9 Cd4 C62 121.9(2) 1_655 . ?
O1W Cd4 C62 100.2(3) . . ?
N7 Cd4 C62 126.82(18) . . ?
O16 Cd4 C62 27.91(16) . . ?
O15 Cd4 C62 26.75(16) . . ?
N8 Cd4 C62 85.0(2) . . ?
O3W Cd5 O21 126.0(2) . . ?
O3W Cd5 N10 100.25(18) . . ?
O21 Cd5 N10 126.8(2) . . ?
O3W Cd5 N9 84.90(19) . . ?
O21 Cd5 N9 87.21(18) . . ?
N10 Cd5 N9 70.72(16) . . ?
O3W Cd5 O29 89.4(2) . . ?
O21 Cd5 O29 111.1(2) . . ?
N10 Cd5 O29 92.0(2) . . ?
N9 Cd5 O29 160.4(2) . . ?
O3W Cd5 O28 141.3(2) . . ?
O21 Cd5 O28 74.5(2) . . ?
N10 Cd5 O28 85.44(18) . . ?
N9 Cd5 O28 132.1(2) . . ?
O29 Cd5 O28 52.0(2) . . ?
O3W Cd5 O20 82.4(2) . . ?
O21 Cd5 O20 51.8(3) . . ?
N10 Cd5 O20 176.8(2) . . ?
N9 Cd5 O20 111.5(3) . . ?
O29 Cd5 O20 86.1(3) . . ?
O28 Cd5 O20 91.3(3) . . ?
O26 Cd6 O2W 130.1(4) 1_655 . ?
O26 Cd6 N12 103.0(3) 1_655 . ?
O2W Cd6 N12 87.3(3) . . ?
O26 Cd6 N11 80.5(3) 1_655 . ?
O2W Cd6 N11 146.8(3) . . ?
N12 Cd6 N11 71.13(19) . . ?
O26 Cd6 O32 139.2(4) 1_655 . ?
O2W Cd6 O32 73.3(3) . . ?
N12 Cd6 O32 111.9(2) . . ?
N11 Cd6 O32 91.2(2) . . ?
O26 Cd6 O25 51.6(5) 1_655 1_655 ?
O2W Cd6 O25 78.9(5) . 1_655 ?
N12 Cd6 O25 110.4(4) . 1_655 ?
N11 Cd6 O25 131.7(4) . 1_655 ?
O32 Cd6 O25 127.4(4) . 1_655 ?
O26 Cd6 O31 86.4(3) 1_655 . ?
O2W Cd6 O31 99.0(3) . . ?
N12 Cd6 O31 161.4(2) . . ?
N11 Cd6 O31 95.1(2) . . ?
O32 Cd6 O31 54.4(2) . . ?
O25 Cd6 O31 88.1(4) 1_655 . ?
O26 Cd6 C112 113.2(3) 1_655 . ?
O2W Cd6 C112 83.6(3) . . ?
N12 Cd6 C112 139.3(2) . . ?
N11 Cd6 C112 96.35(19) . . ?
O32 Cd6 C112 27.8(2) . . ?
O25 Cd6 C112 106.6(4) 1_655 . ?
O31 Cd6 C112 26.9(2) . . ?
O26 Cd6 C100 27.4(6) 1_655 1_655 ?
O2W Cd6 C100 103.1(6) . 1_655 ?
N12 Cd6 C100 109.8(3) . 1_655 ?
N11 Cd6 C100 107.8(5) . 1_655 ?
O32 Cd6 C100 137.8(3) . 1_655 ?
O25 Cd6 C100 24.3(6) 1_655 1_655 ?
O31 Cd6 C100 86.0(3) . 1_655 ?
C112 Cd6 C100 110.9(3) . 1_655 ?
N1 C1 C2 123.0(8) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 117.1(8) . . ?
C3 C2 H2A 121.5 . . ?
C1 C2 H2A 121.4 . . ?
C2 C3 C4 122.6(8) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C3 C4 C12 116.8(7) . . ?
C3 C4 C5 124.0(8) . . ?
C12 C4 C5 119.2(8) . . ?
C6 C5 C4 119.6(8) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 124.2(7) . . ?
C5 C6 H6A 117.9 . . ?
C7 C6 H6A 117.9 . . ?
C8 C7 C11 119.8(8) . . ?
C8 C7 C6 122.4(8) . . ?
C11 C7 C6 117.8(8) . . ?
C9 C8 C7 118.3(9) . . ?
C9 C8 H8A 120.8 . . ?
C7 C8 H8A 120.8 . . ?
C8 C9 C10 122.8(9) . . ?
C8 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
N2 C10 C9 116.8(10) . . ?
N2 C10 H10 121.6 . . ?
C9 C10 H10 121.6 . . ?
N2 C11 C7 123.5(7) . . ?
N2 C11 C12 115.5(5) . . ?
C7 C11 C12 121.0(7) . . ?
N1 C12 C4 120.1(7) . . ?
N1 C12 C11 121.7(6) . . ?
C4 C12 C11 118.2(6) . . ?
O2 C13 O1 121.6(6) . . ?
O2 C13 C14 119.6(6) . . ?
O1 C13 C14 118.7(6) . . ?
O2 C13 Cd1 60.4(3) . . ?
O1 C13 Cd1 61.3(3) . . ?
C14 C13 Cd1 179.1(4) . . ?
C15 C14 C19 120.6(5) . . ?
C15 C14 C13 121.5(6) . . ?
C19 C14 C13 117.8(5) . . ?
C14 C15 C16 119.1(6) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C17 C16 O3 115.9(6) . . ?
C17 C16 C15 120.6(6) . . ?
O3 C16 C15 123.4(6) . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 O6 116.7(6) . . ?
C17 C18 C19 120.8(6) . . ?
O6 C18 C19 122.5(7) . . ?
C14 C19 C18 118.8(6) . . ?
C14 C19 H19A 120.6 . . ?
C18 C19 H19A 120.6 . . ?
O3 C20 C21 107.7(8) . . ?
O3 C20 C22 108.4(6) . . ?
C21 C20 C22 112.8(7) . . ?
O3 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C22 C20 H20A 109.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 O5 121.6(6) . . ?
O4 C22 C20 120.0(7) . . ?
O5 C22 C20 118.4(7) . . ?
O4 C22 Cd1 56.6(4) . 1_455 ?
O5 C22 Cd1 65.0(4) . 1_455 ?
C20 C22 Cd1 176.4(6) . 1_455 ?
O6 C23 C25 113.1(6) . . ?
O6 C23 C24 107.8(8) . . ?
C25 C23 C24 108.3(8) . . ?
O6 C23 H23A 109.2 . . ?
C25 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 O8 121.2(7) . . ?
O7 C25 C23 119.6(6) . . ?
O8 C25 C23 119.2(7) . . ?
O7 C25 Cd2 62.7(4) . . ?
O8 C25 Cd2 58.5(4) . . ?
C23 C25 Cd2 174.6(5) . . ?
N3 C26 C27 122.3(8) . . ?
N3 C26 H26A 118.8 . . ?
C27 C26 H26A 118.8 . . ?
C28 C27 C26 120.0(7) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.6(7) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C28 C29 C30 124.4(7) . . ?
C28 C29 C37 117.0(7) . . ?
C30 C29 C37 118.4(6) . . ?
C31 C30 C29 122.8(7) . . ?
C31 C30 H30A 118.6 . . ?
C29 C30 H30A 118.6 . . ?
C30 C31 C32 119.0(8) . . ?
C30 C31 H31A 120.5 . . ?
C32 C31 H31A 120.5 . . ?
C36 C32 C31 120.2(7) . . ?
C36 C32 C33 118.4(6) . . ?
C31 C32 C33 121.5(7) . . ?
C34 C33 C32 118.5(7) . . ?
C34 C33 H33A 120.8 . . ?
C32 C33 H33A 120.8 . . ?
C33 C34 C35 120.8(7) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
N4 C35 C34 122.8(6) . . ?
N4 C35 H35A 118.6 . . ?
C34 C35 H35A 118.6 . . ?
N4 C36 C32 121.7(6) . . ?
N4 C36 C37 117.9(6) . . ?
C32 C36 C37 120.4(5) . . ?
N3 C37 C36 119.4(5) . . ?
N3 C37 C29 121.3(6) . . ?
C36 C37 C29 119.2(6) . . ?
N5 C38 C39 119.2(7) . . ?
N5 C38 H38A 120.4 . . ?
C39 C38 H38A 120.4 . . ?
C40 C39 C38 122.9(7) . . ?
C40 C39 H39A 118.6 . . ?
C38 C39 H39A 118.6 . . ?
C39 C40 C41 118.3(6) . . ?
C39 C40 H40A 120.8 . . ?
C41 C40 H40A 120.8 . . ?
C49 C41 C42 118.9(7) . . ?
C49 C41 C40 117.7(7) . . ?
C42 C41 C40 123.4(6) . . ?
C43 C42 C41 121.7(7) . . ?
C43 C42 H42A 119.2 . . ?
C41 C42 H42A 119.2 . . ?
C42 C43 C44 122.8(8) . . ?
C42 C43 H43A 118.6 . . ?
C44 C43 H43A 118.6 . . ?
C48 C44 C45 116.5(6) . . ?
C48 C44 C43 117.7(7) . . ?
C45 C44 C43 125.8(7) . . ?
C46 C45 C44 120.5(6) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 119.1(7) . . ?
C45 C46 H46A 120.4 . . ?
C47 C46 H46A 120.4 . . ?
N6 C47 C46 123.7(7) . . ?
N6 C47 H47A 118.1 . . ?
C46 C47 H47A 118.1 . . ?
N6 C48 C44 123.1(6) . . ?
N6 C48 C49 118.2(5) . . ?
C44 C48 C49 118.7(6) . . ?
N5 C49 C41 122.9(6) . . ?
N5 C49 C48 117.1(5) . . ?
C41 C49 C48 120.0(6) . . ?
O10 C50 O9 120.5(10) . . ?
O10 C50 C51 120.8(10) . . ?
O9 C50 C51 118.6(8) . . ?
C52 C51 C56 124.4(6) . . ?
C52 C51 C50 117.1(7) . . ?
C56 C51 C50 118.3(8) . . ?
C51 C52 C53 117.1(6) . . ?
C51 C52 H52A 121.4 . . ?
C53 C52 H52A 121.4 . . ?
O11 C53 C52 125.4(6) . . ?
O11 C53 C54 112.3(6) . . ?
C52 C53 C54 122.2(7) . . ?
C55 C54 C53 119.7(6) . . ?
C55 C54 H54A 120.1 . . ?
C53 C54 H54A 120.1 . . ?
O14 C55 C54 125.4(5) . . ?
O14 C55 C56 115.0(6) . . ?
C54 C55 C56 119.5(6) . . ?
C51 C56 C55 116.9(7) . . ?
C51 C56 H56A 121.5 . . ?
C55 C56 H56A 121.5 . . ?
O11 C57 C59 109.5(5) . . ?
O11 C57 C58 105.2(6) . . ?
C59 C57 C58 108.6(8) . . ?
O11 C57 H57A 111.1 . . ?
C59 C57 H57A 111.1 . . ?
C58 C57 H57A 111.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O13 C59 O12 121.0(6) . . ?
O13 C59 C57 124.2(5) . . ?
O12 C59 C57 114.6(5) . . ?
O14 C60 C62 111.5(5) . . ?
O14 C60 C61 106.9(5) . . ?
C62 C60 C61 109.0(5) . . ?
O14 C60 H60A 109.8 . . ?
C62 C60 H60A 109.8 . . ?
C61 C60 H60A 109.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O15 C62 O16 124.0(6) . . ?
O15 C62 C60 120.3(5) . . ?
O16 C62 C60 115.7(6) . . ?
O15 C62 Cd4 62.5(3) . . ?
O16 C62 Cd4 61.7(4) . . ?
C60 C62 Cd4 175.2(4) . . ?
O18 C63 O17 121.5(6) . . ?
O18 C63 C64 119.3(5) . . ?
O17 C63 C64 119.2(6) . . ?
O18 C63 Cd3 54.4(3) . . ?
O17 C63 Cd3 67.2(3) . . ?
C64 C63 Cd3 173.6(4) . . ?
C69 C64 C65 120.6(5) . . ?
C69 C64 C63 121.4(5) . . ?
C65 C64 C63 118.0(5) . . ?
C66 C65 C64 120.3(5) . . ?
C66 C65 H65A 119.8 . . ?
C64 C65 H65A 119.8 . . ?
C65 C66 O19 125.1(5) . . ?
C65 C66 C67 120.2(5) . . ?
O19 C66 C67 114.7(5) . . ?
C68 C67 C66 120.2(5) . . ?
C68 C67 H67A 119.9 . . ?
C66 C67 H67A 119.9 . . ?
C67 C68 O22 113.8(5) . . ?
C67 C68 C69 121.2(5) . . ?
O22 C68 C69 125.0(5) . . ?
C64 C69 C68 117.4(5) . . ?
C64 C69 H69A 121.3 . . ?
C68 C69 H69A 121.3 . . ?
O19 C70 C71 107.1(6) . . ?
O19 C70 C72 110.1(6) . . ?
C71 C70 C72 112.2(7) . . ?
O19 C70 H70A 109.1 . . ?
C71 C70 H70A 109.1 . . ?
C72 C70 H70A 109.1 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O21 C72 O20 123.4(9) . . ?
O21 C72 C70 119.7(7) . . ?
O20 C72 C70 116.7(9) . . ?
O22 C73 C74 104.5(5) . . ?
O22 C73 C75 109.1(5) . . ?
C74 C73 C75 111.9(5) . . ?
O22 C73 H73A 110.4 . . ?
C74 C73 H73A 110.4 . . ?
C75 C73 H73A 110.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O23 C75 O24 127.8(6) . . ?
O23 C75 C73 118.8(5) . . ?
O24 C75 C73 113.2(6) . . ?
N7 C76 C77 124.9(7) . . ?
N7 C76 H76A 117.6 . . ?
C77 C76 H76A 117.6 . . ?
C76 C77 C78 118.2(8) . . ?
C76 C77 H77A 120.9 . . ?
C78 C77 H77A 120.9 . . ?
C77 C78 C79 121.2(9) . . ?
C77 C78 H78A 119.4 . . ?
C79 C78 H78A 119.4 . . ?
C87 C79 C80 123.7(9) . . ?
C87 C79 C78 114.8(8) . . ?
C80 C79 C78 121.4(9) . . ?
C81 C80 C79 119.4(11) . . ?
C81 C80 H80A 120.3 . . ?
C79 C80 H80A 120.3 . . ?
C80 C81 C82 120.2(10) . . ?
C80 C81 H81A 119.9 . . ?
C82 C81 H81A 119.9 . . ?
C83 C82 C86 115.7(11) . . ?
C83 C82 C81 123.2(10) . . ?
C86 C82 C81 120.8(9) . . ?
C84 C83 C82 118.9(10) . . ?
C84 C83 H83A 120.6 . . ?
C82 C83 H83A 120.6 . . ?
C83 C84 C85 119.8(11) . . ?
C83 C84 H84A 120.1 . . ?
C85 C84 H84A 120.1 . . ?
N8 C85 C84 119.5(12) . . ?
N8 C85 H85A 120.3 . . ?
C84 C85 H85A 120.3 . . ?
N8 C86 C82 124.0(8) . . ?
N8 C86 C87 121.0(7) . . ?
C82 C86 C87 115.0(9) . . ?
C79 C87 N7 124.2(7) . . ?
C79 C87 C86 120.7(7) . . ?
N7 C87 C86 115.0(7) . . ?
N9 C88 C89 124.1(6) . . ?
N9 C88 H88A 117.9 . . ?
C89 C88 H88A 117.9 . . ?
C90 C89 C88 119.0(6) . . ?
C90 C89 H89A 120.5 . . ?
C88 C89 H89A 120.5 . . ?
C89 C90 C91 119.9(6) . . ?
C89 C90 H90A 120.1 . . ?
C91 C90 H90A 120.1 . . ?
C90 C91 C99 118.9(6) . . ?
C90 C91 C92 123.2(6) . . ?
C99 C91 C92 117.9(6) . . ?
C93 C92 C91 121.1(6) . . ?
C93 C92 H92A 119.5 . . ?
C91 C92 H92A 119.5 . . ?
C92 C93 C94 120.4(6) . . ?
C92 C93 H93A 119.8 . . ?
C94 C93 H93A 119.8 . . ?
C95 C94 C98 116.7(6) . . ?
C95 C94 C93 122.3(6) . . ?
C98 C94 C93 121.0(6) . . ?
C96 C95 C94 119.6(7) . . ?
C96 C95 H95A 120.2 . . ?
C94 C95 H95A 120.2 . . ?
C97 C96 C95 119.2(7) . . ?
C97 C96 H96A 120.4 . . ?
C95 C96 H96A 120.4 . . ?
N10 C97 C96 123.7(7) . . ?
N10 C97 H97A 118.1 . . ?
C96 C97 H97A 118.1 . . ?
N10 C98 C94 123.7(5) . . ?
N10 C98 C99 117.7(5) . . ?
C94 C98 C99 118.6(5) . . ?
N9 C99 C91 120.0(5) . . ?
N9 C99 C98 119.0(5) . . ?
C91 C99 C98 121.1(5) . . ?
O25 C100 O26 121.2(15) . . ?
O25 C100 C101 122.4(19) . . ?
O26 C100 C101 116.4(19) . . ?
O25 C100 Cd6 63.4(10) . 1_455 ?
O26 C100 Cd6 57.9(8) . 1_455 ?
C101 C100 Cd6 173.9(15) . 1_455 ?
C106 C101 C102 120.6(9) . . ?
C106 C101 C100 121.4(14) . . ?
C102 C101 C100 118.0(12) . . ?
C103 C102 C101 118.2(8) . . ?
C103 C102 H10C 120.9 . . ?
C101 C102 H10C 120.9 . . ?
C102 C103 O27 114.5(8) . . ?
C102 C103 C104 122.2(9) . . ?
O27 C103 C104 123.2(9) . . ?
C103 C104 C105 118.7(8) . . ?
C103 C104 H10D 120.6 . . ?
C105 C104 H10D 120.6 . . ?
O30 C105 C104 124.3(6) . . ?
O30 C105 C106 116.8(7) . . ?
C104 C105 C106 118.8(7) . . ?
C101 C106 C105 121.3(10) . . ?
C101 C106 H10E 119.3 . . ?
C105 C106 H10E 119.3 . . ?
O27 C107 C109 115.0(9) . . ?
O27 C107 C108 108.2(9) . . ?
C109 C107 C108 110.1(7) . . ?
O27 C107 H10F 107.8 . . ?
C109 C107 H10F 107.8 . . ?
C108 C107 H10F 107.8 . . ?
C107 C108 H10G 109.5 . . ?
C107 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
O29 C109 O28 122.1(7) . . ?
O29 C109 C107 116.8(9) . . ?
O28 C109 C107 121.1(10) . . ?
O30 C110 C111 105.0(6) . . ?
O30 C110 C112 111.9(6) . . ?
C111 C110 C112 109.4(6) . . ?
O30 C110 H11A 110.1 . . ?
C111 C110 H11A 110.1 . . ?
C112 C110 H11A 110.1 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11B C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
O31 C112 O32 126.2(7) . . ?
O31 C112 C110 115.6(7) . . ?
O32 C112 C110 118.1(7) . . ?
O31 C112 Cd6 65.2(4) . . ?
O32 C112 Cd6 62.0(4) . . ?
C110 C112 Cd6 165.9(4) . . ?
N11 C113 C114 124.5(7) . . ?
N11 C113 H11E 117.8 . . ?
C114 C113 H11E 117.8 . . ?
C115 C114 C113 117.0(6) . . ?
C115 C114 H11F 121.5 . . ?
C113 C114 H11F 121.5 . . ?
C114 C115 C116 121.2(6) . . ?
C114 C115 H11G 119.4 . . ?
C116 C115 H11G 119.4 . . ?
C115 C116 C124 116.8(6) . . ?
C115 C116 C117 124.4(7) . . ?
C124 C116 C117 118.8(7) . . ?
C118 C117 C116 120.6(7) . . ?
C118 C117 H11H 119.7 . . ?
C116 C117 H11H 119.7 . . ?
C117 C118 C119 122.0(7) . . ?
C117 C118 H11I 119.0 . . ?
C119 C118 H11I 119.0 . . ?
C118 C119 C123 120.1(7) . . ?
C118 C119 C120 122.2(8) . . ?
C123 C119 C120 117.7(8) . . ?
C121 C120 C119 118.8(8) . . ?
C121 C120 H12A 120.6 . . ?
C119 C120 H12A 120.6 . . ?
C120 C121 C122 119.8(8) . . ?
C120 C121 H12B 120.1 . . ?
C122 C121 H12B 120.1 . . ?
N12 C122 C121 122.7(9) . . ?
N12 C122 H12C 118.6 . . ?
C121 C122 H12C 118.6 . . ?
N12 C123 C119 123.5(7) . . ?
N12 C123 C124 116.7(6) . . ?
C119 C123 C124 119.8(6) . . ?
N11 C124 C116 121.2(6) . . ?
N11 C124 C123 120.1(5) . . ?
C116 C124 C123 118.7(6) . . ?
C1 N1 C12 120.3(6) . . ?
C1 N1 Cd1 126.7(5) . . ?
C12 N1 Cd1 113.0(5) . . ?
C10 N2 C11 118.3(7) . . ?
C10 N2 Cd1 125.3(6) . . ?
C11 N2 Cd1 116.2(5) . . ?
C26 N3 C37 118.5(6) . . ?
C26 N3 Cd2 126.0(6) . . ?
C37 N3 Cd2 115.1(4) . . ?
C35 N4 C36 117.8(5) . . ?
C35 N4 Cd2 126.8(4) . . ?
C36 N4 Cd2 115.2(4) . . ?
C49 N5 C38 119.0(5) . . ?
C49 N5 Cd3 117.4(4) . . ?
C38 N5 Cd3 123.5(4) . . ?
C48 N6 C47 117.1(5) . . ?
C48 N6 Cd3 118.2(4) . . ?
C47 N6 Cd3 124.7(4) . . ?
C76 N7 C87 116.5(6) . . ?
C76 N7 Cd4 125.6(5) . . ?
C87 N7 Cd4 117.9(4) . . ?
C85 N8 C86 121.4(9) . . ?
C85 N8 Cd4 123.5(8) . . ?
C86 N8 Cd4 115.0(5) . . ?
C88 N9 C99 118.1(5) . . ?
C88 N9 Cd5 126.3(4) . . ?
C99 N9 Cd5 115.5(3) . . ?
C97 N10 C98 117.0(5) . . ?
C97 N10 Cd5 126.0(4) . . ?
C98 N10 Cd5 116.9(4) . . ?
C113 N11 C124 119.2(5) . . ?
C113 N11 Cd6 125.1(5) . . ?
C124 N11 Cd6 115.5(4) . . ?
C122 N12 C123 117.4(7) . . ?
C122 N12 Cd6 126.4(6) . . ?
C123 N12 Cd6 115.9(4) . . ?
C13 O1 Cd1 91.0(4) . . ?
C13 O2 Cd1 92.2(4) . . ?
C20 O3 C16 124.6(6) . . ?
C22 O4 Cd1 97.3(4) . 1_455 ?
C22 O5 Cd1 87.4(4) . 1_455 ?
C18 O6 C23 121.1(6) . . ?
C25 O7 Cd2 89.7(4) . . ?
C25 O8 Cd2 93.8(5) . . ?
C50 O9 Cd4 114.6(6) . 1_455 ?
C53 O11 C57 119.8(6) . . ?
C59 O12 Cd2 131.0(4) . . ?
C59 O12 Cd3 95.8(4) . . ?
Cd2 O12 Cd3 112.17(17) . . ?
C59 O13 Cd3 90.4(4) . . ?
C55 O14 C60 117.3(5) . . ?
C62 O15 Cd4 90.8(4) . . ?
C62 O16 Cd4 90.4(4) . . ?
C63 O17 Cd3 85.8(4) . . ?
C63 O18 Cd3 99.1(4) . . ?
C66 O19 C70 119.4(5) . . ?
C72 O20 Cd5 87.1(7) . . ?
C72 O21 Cd5 97.7(6) . . ?
C68 O22 C73 120.7(4) . . ?
C75 O23 Cd3 135.8(4) . 1_655 ?
C75 O24 Cd2 128.6(4) . 1_655 ?
C100 O25 Cd6 92.3(13) . 1_455 ?
C100 O26 Cd6 94.7(12) . 1_455 ?
C103 O27 C107 117.4(6) . . ?
C109 O28 Cd5 89.2(5) . . ?
C109 O29 Cd5 95.5(6) . . ?
C105 O30 C110 116.7(5) . . ?
C112 O31 Cd6 87.9(5) . . ?
C112 O32 Cd6 90.2(5) . . ?
Cd4 O1W H1WA 108.9 . . ?
Cd4 O1W H1WB 141.8 . . ?
H1WA O1W H1WB 108.9 . . ?
Cd6 O2W H2WA 109.4 . . ?
Cd6 O2W H2WB 119.1 . . ?
H2WA O2W H2WB 112.0 . . ?
Cd5 O3W H3WA 109.4 . . ?
Cd5 O3W H3WB 98.6 . . ?
H3WA O3W H3WB 111.1 . . ?
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
Cd1 O4 2.277(5) 1_655 ?
Cd1 N1 2.302(6) . ?
Cd1 N2 2.303(6) . ?
Cd1 O2 2.336(5) . ?
Cd1 O1 2.355(5) . ?
Cd1 O5 2.455(5) 1_655 ?
Cd1 C13 2.685(6) . ?
Cd1 C22 2.707(7) 1_655 ?
Cd2 O24 2.188(5) 1_455 ?
Cd2 O12 2.271(5) . ?
Cd2 N3 2.312(5) . ?
Cd2 O8 2.336(5) . ?
Cd2 N4 2.343(5) . ?
Cd2 O7 2.430(6) . ?
Cd2 C25 2.733(8) . ?
Cd3 O18 2.272(4) . ?
Cd3 O12 2.348(5) . ?
Cd3 N6 2.353(5) . ?
Cd3 O23 2.360(4) 1_455 ?
Cd3 N5 2.394(5) . ?
Cd3 O13 2.514(5) . ?
Cd3 O17 2.550(5) . ?
Cd3 C63 2.759(6) . ?
Cd4 O9 2.242(6) 1_655 ?
Cd4 O1W 2.305(7) . ?
Cd4 N7 2.326(6) . ?
Cd4 O16 2.372(6) . ?
Cd4 O15 2.390(5) . ?
Cd4 N8 2.390(6) . ?
Cd4 C62 2.694(6) . ?
Cd5 O3W 2.292(5) . ?
Cd5 O21 2.337(6) . ?
Cd5 N10 2.348(5) . ?
Cd5 N9 2.358(5) . ?
Cd5 O29 2.387(6) . ?
Cd5 O28 2.515(6) . ?
Cd5 O20 2.543(10) . ?
Cd6 O26 2.316(13) 1_655 ?
Cd6 O2W 2.327(7) . ?
Cd6 N12 2.339(6) . ?
Cd6 N11 2.345(5) . ?
Cd6 O32 2.396(7) . ?
Cd6 O25 2.439(12) 1_655 ?
Cd6 O31 2.464(7) . ?
Cd6 C112 2.713(7) . ?
Cd6 C100 2.725(13) 1_655 ?
C1 N1 1.305(10) . ?
C1 C2 1.408(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.316(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.404(12) . ?
C3 H3A 0.9300 . ?
C4 C12 1.407(10) . ?
C4 C5 1.484(11) . ?
C5 C6 1.276(14) . ?
C5 H5A 0.9300 . ?
C6 C7 1.452(12) . ?
C6 H6A 0.9300 . ?
C7 C8 1.356(14) . ?
C7 C11 1.378(9) . ?
C8 C9 1.275(17) . ?
C8 H8A 0.9300 . ?
C9 C10 1.507(17) . ?
C9 H9A 0.9300 . ?
C10 N2 1.323(11) . ?
C10 H10 0.9300 . ?
C11 N2 1.352(9) . ?
C11 C12 1.451(10) . ?
C12 N1 1.351(8) . ?
C13 O2 1.238(8) . ?
C13 O1 1.250(8) . ?
C13 C14 1.512(8) . ?
C14 C15 1.353(8) . ?
C14 C19 1.392(9) . ?
C15 C16 1.423(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.354(10) . ?
C16 O3 1.385(8) . ?
C17 C18 1.354(10) . ?
C17 H17A 0.9300 . ?
C18 O6 1.381(9) . ?
C18 C19 1.408(9) . ?
C19 H19A 0.9300 . ?
C20 O3 1.360(10) . ?
C20 C21 1.523(16) . ?
C20 C22 1.550(9) . ?
C20 H20A 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O4 1.203(9) . ?
C22 O5 1.256(9) . ?
C22 Cd1 2.707(6) 1_455 ?
C23 O6 1.437(10) . ?
C23 C25 1.476(12) . ?
C23 C24 1.529(11) . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O7 1.263(10) . ?
C25 O8 1.272(8) . ?
C26 N3 1.331(9) . ?
C26 C27 1.385(12) . ?
C26 H26A 0.9300 . ?
C27 C28 1.351(13) . ?
C27 H27A 0.9300 . ?
C28 C29 1.399(11) . ?
C28 H28A 0.9300 . ?
C29 C30 1.408(12) . ?
C29 C37 1.416(8) . ?
C30 C31 1.367(12) . ?
C30 H30A 0.9300 . ?
C31 C32 1.409(10) . ?
C31 H31A 0.9300 . ?
C32 C36 1.403(10) . ?
C32 C33 1.427(10) . ?
C33 C34 1.341(11) . ?
C33 H33A 0.9300 . ?
C34 C35 1.395(10) . ?
C34 H34A 0.9300 . ?
C35 N4 1.336(8) . ?
C35 H35A 0.9300 . ?
C36 N4 1.376(7) . ?
C36 C37 1.411(8) . ?
C37 N3 1.383(9) . ?
C38 N5 1.349(8) . ?
C38 C39 1.432(10) . ?
C38 H38A 0.9300 . ?
C39 C40 1.312(12) . ?
C39 H39A 0.9300 . ?
C40 C41 1.423(11) . ?
C40 H40A 0.9300 . ?
C41 C49 1.407(8) . ?
C41 C42 1.417(12) . ?
C42 C43 1.291(13) . ?
C42 H42A 0.9300 . ?
C43 C44 1.450(11) . ?
C43 H43A 0.9300 . ?
C44 C48 1.412(9) . ?
C44 C45 1.424(11) . ?
C45 C46 1.345(12) . ?
C45 H45A 0.9300 . ?
C46 C47 1.374(11) . ?
C46 H46A 0.9300 . ?
C47 N6 1.362(8) . ?
C47 H47A 0.9300 . ?
C48 N6 1.346(8) . ?
C48 C49 1.440(8) . ?
C49 N5 1.345(8) . ?
C50 O10 1.205(13) . ?
C50 O9 1.209(11) . ?
C50 C51 1.493(11) . ?
C51 C52 1.354(11) . ?
C51 C56 1.412(11) . ?
C52 C53 1.388(10) . ?
C52 H52A 0.9300 . ?
C53 O11 1.360(9) . ?
C53 C54 1.406(8) . ?
C54 C55 1.382(9) . ?
C54 H54A 0.9300 . ?
C55 O14 1.353(8) . ?
C55 C56 1.433(9) . ?
C56 H56A 0.9300 . ?
C57 O11 1.452(8) . ?
C57 C59 1.536(9) . ?
C57 C58 1.544(13) . ?
C57 H57A 0.9800 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 O13 1.194(7) . ?
C59 O12 1.290(7) . ?
C60 O14 1.442(7) . ?
C60 C62 1.517(9) . ?
C60 C61 1.521(9) . ?
C60 H60A 0.9800 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 O15 1.213(7) . ?
C62 O16 1.261(7) . ?
C63 O18 1.245(8) . ?
C63 O17 1.256(8) . ?
C63 C64 1.505(8) . ?
C64 C69 1.394(8) . ?
C64 C65 1.401(8) . ?
C65 C66 1.363(8) . ?
C65 H65A 0.9300 . ?
C66 O19 1.366(7) . ?
C66 C67 1.391(8) . ?
C67 C68 1.365(7) . ?
C67 H67A 0.9300 . ?
C68 O22 1.380(7) . ?
C68 C69 1.418(8) . ?
C69 H69A 0.9300 . ?
C70 O19 1.427(7) . ?
C70 C71 1.490(11) . ?
C70 C72 1.552(10) . ?
C70 H70A 0.9800 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 O21 1.203(11) . ?
C72 O20 1.226(11) . ?
C73 O22 1.452(7) . ?
C73 C74 1.508(9) . ?
C73 C75 1.537(7) . ?
C73 H73A 0.9800 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 O23 1.223(8) . ?
C75 O24 1.252(8) . ?
C76 N7 1.311(9) . ?
C76 C77 1.341(11) . ?
C76 H76A 0.9300 . ?
C77 C78 1.343(13) . ?
C77 H77A 0.9300 . ?
C78 C79 1.435(13) . ?
C78 H78A 0.9300 . ?
C79 C87 1.345(11) . ?
C79 C80 1.404(13) . ?
C80 C81 1.335(16) . ?
C80 H80A 0.9300 . ?
C81 C82 1.477(16) . ?
C81 H81A 0.9300 . ?
C82 C83 1.419(16) . ?
C82 C86 1.424(12) . ?
C83 C84 1.360(19) . ?
C83 H83A 0.9300 . ?
C84 C85 1.455(17) . ?
C84 H84A 0.9300 . ?
C85 N8 1.295(11) . ?
C85 H85A 0.9300 . ?
C86 N8 1.306(11) . ?
C86 C87 1.475(11) . ?
C87 N7 1.380(9) . ?
C88 N9 1.327(8) . ?
C88 C89 1.361(9) . ?
C88 H88A 0.9300 . ?
C89 C90 1.354(10) . ?
C89 H89A 0.9300 . ?
C90 C91 1.379(9) . ?
C90 H90A 0.9300 . ?
C91 C99 1.414(8) . ?
C91 C92 1.449(10) . ?
C92 C93 1.367(11) . ?
C92 H92A 0.9300 . ?
C93 C94 1.414(10) . ?
C93 H93A 0.9300 . ?
C94 C95 1.401(10) . ?
C94 C98 1.408(8) . ?
C95 C96 1.399(12) . ?
C95 H95A 0.9300 . ?
C96 C97 1.358(10) . ?
C96 H96A 0.9300 . ?
C97 N10 1.353(8) . ?
C97 H97A 0.9300 . ?
C98 N10 1.358(7) . ?
C98 C99 1.428(8) . ?
C99 N9 1.367(7) . ?
C100 O25 1.12(2) . ?
C100 O26 1.26(2) . ?
C100 C101 1.525(17) . ?
C100 Cd6 2.725(13) 1_455 ?
C101 C106 1.315(13) . ?
C101 C102 1.419(15) . ?
C102 C103 1.357(13) . ?
C102 H10C 0.9300 . ?
C103 O27 1.358(11) . ?
C103 C104 1.375(10) . ?
C104 C105 1.392(10) . ?
C104 H10D 0.9300 . ?
C105 O30 1.358(8) . ?
C105 C106 1.407(11) . ?
C106 H10E 0.9300 . ?
C107 O27 1.406(14) . ?
C107 C109 1.506(10) . ?
C107 C108 1.510(12) . ?
C107 H10F 0.9800 . ?
C108 H10G 0.9600 . ?
C108 H10H 0.9600 . ?
C108 H10I 0.9600 . ?
C109 O29 1.225(12) . ?
C109 O28 1.234(11) . ?
C110 O30 1.442(8) . ?
C110 C111 1.535(9) . ?
C110 C112 1.557(9) . ?
C110 H11A 0.9800 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C112 O31 1.227(10) . ?
C112 O32 1.264(10) . ?
C113 N11 1.291(8) . ?
C113 C114 1.388(10) . ?
C113 H11E 0.9300 . ?
C114 C115 1.358(11) . ?
C114 H11F 0.9300 . ?
C115 C116 1.385(10) . ?
C115 H11G 0.9300 . ?
C116 C124 1.419(9) . ?
C116 C117 1.432(11) . ?
C117 C118 1.344(13) . ?
C117 H11H 0.9300 . ?
C118 C119 1.381(12) . ?
C118 H11I 0.9300 . ?
C119 C123 1.399(10) . ?
C119 C120 1.406(12) . ?
C120 C121 1.394(14) . ?
C120 H12A 0.9300 . ?
C121 C122 1.404(14) . ?
C121 H12B 0.9300 . ?
C122 N12 1.334(10) . ?
C122 H12C 0.9300 . ?
C123 N12 1.383(9) . ?
C123 C124 1.429(9) . ?
C124 N11 1.341(8) . ?
O4 Cd1 2.277(5) 1_455 ?
O5 Cd1 2.455(5) 1_455 ?
O9 Cd4 2.242(6) 1_455 ?
O23 Cd3 2.360(4) 1_655 ?
O24 Cd2 2.188(5) 1_655 ?
O25 Cd6 2.439(12) 1_455 ?
O26 Cd6 2.316(13) 1_455 ?
O1W H1WA 0.8200 . ?
O1W H1WB 0.8263 . ?
O2W H2WA 0.8200 . ?
O2W H2WB 0.8096 . ?
O3W H3WA 0.8200 . ?
O3W H3WB 0.8126 . ?
