#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:35:44 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240046.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_7240046
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                 101.311(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7966(4)
_cell_length_b                   42.8603(17)
_cell_length_c                   13.9138(6)
_cell_measurement_reflns_used    30219
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.85
_cell_volume                     6313.5(4)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_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            61623
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.8818
_exptl_absorpt_correction_T_min  0.8057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       schistose
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1602
_refine_ls_number_reflns         30219
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0969P)²+10.6897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                22029
_reflns_number_total             30219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra00329h2.cif
_cod_data_source_block           1_CCDC1
_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_sg_symbol_H-M      P2(1)
_cod_database_code               7240046
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 -0.39617(8) 1.14149(2) 0.75378(6) 0.0679(2) Uani 1 1 d . . .
Cd2 Cd -0.80266(6) 0.955775(13) 0.67890(5) 0.04842(14) Uani 1 1 d . . .
Cd3 Cd -0.27098(6) 0.858887(18) 1.06641(5) 0.05691(17) Uani 1 1 d . . .
Cd4 Cd -0.84410(7) 0.783873(15) 0.63217(5) 0.05646(17) Uani 1 1 d . . .
Cd5 Cd -1.10154(9) 0.733407(16) 0.74300(7) 0.0772(3) Uani 1 1 d . . .
Cd6 Cd -0.96108(7) 0.546772(16) 0.85526(6) 0.06046(19) Uani 1 1 d . . .
N1 N -0.4031(9) 1.1928(2) 0.6881(7) 0.063(2) Uani 1 1 d . . .
N2 N -0.5028(7) 1.14020(16) 0.5909(5) 0.0485(15) Uani 1 1 d . . .
N3 N -0.7390(7) 0.91528(17) 0.7891(5) 0.0474(15) Uani 1 1 d . . .
N4 N -0.7826(7) 0.97516(15) 0.8395(6) 0.0473(16) Uani 1 1 d . . .
N5 N -0.3349(7) 0.9015(2) 0.9680(6) 0.0553(18) Uani 1 1 d . . .
N6 N -0.2624(9) 0.9041(2) 1.1648(7) 0.068(2) Uani 1 1 d . . .
N7 N -0.9319(7) 0.78366(17) 0.4633(6) 0.0513(16) Uani 1 1 d . . .
N8 N -0.8303(7) 0.73305(19) 0.5633(6) 0.0542(17) Uani 1 1 d . . .
N9 N -1.1703(7) 0.73630(18) 0.5721(8) 0.065(2) Uani 1 1 d . . .
N10 N -1.0717(9) 0.68584(19) 0.6748(7) 0.066(2) Uani 1 1 d . . .
N11 N -0.9905(8) 0.4928(2) 0.8399(8) 0.069(2) Uani 1 1 d . . .
N12 N -0.9035(9) 0.5269(2) 1.0091(7) 0.072(3) Uani 1 1 d . . .
C1 C -0.3572(11) 1.2180(3) 0.7350(9) 0.071(3) Uani 1 1 d . . .
H1A H -0.3334 1.2175 0.8029 0.085 Uiso 1 1 calc R . .
C2 C -0.3428(13) 1.2464(3) 0.6842(14) 0.092(5) Uani 1 1 d . . .
H2A H -0.2962 1.2629 0.7165 0.111 Uiso 1 1 calc R . .
C3 C -0.3960(11) 1.2488(3) 0.5924(13) 0.077(4) Uani 1 1 d . . .
H3A H -0.3977 1.2682 0.5626 0.093 Uiso 1 1 calc R . .
C4 C -0.4536(10) 1.2222(3) 0.5334(10) 0.071(3) Uani 1 1 d . . .
C5 C -0.5070(11) 1.2237(3) 0.4382(9) 0.069(3) Uani 1 1 d . . .
H5A H -0.5105 1.2428 0.4062 0.083 Uiso 1 1 calc R . .
C6 C -0.5560(10) 1.1982(3) 0.3872(9) 0.070(3) Uani 1 1 d . . .
H6A H -0.5869 1.1995 0.3201 0.084 Uiso 1 1 calc R . .
C7 C -0.5597(8) 1.1685(2) 0.4391(7) 0.055(2) Uani 1 1 d . . .
C8 C -0.6133(8) 1.1414(3) 0.3944(7) 0.061(2) Uani 1 1 d . . .
H8A H -0.6528 1.1417 0.3286 0.073 Uiso 1 1 calc R . .
C9 C -0.6085(9) 1.1154(3) 0.4446(8) 0.059(2) Uani 1 1 d . . .
H9A H -0.6438 1.0972 0.4140 0.071 Uiso 1 1 calc R . .
C10 C -0.5513(11) 1.1147(3) 0.5426(8) 0.069(3) Uani 1 1 d . . .
H10A H -0.5463 1.0958 0.5760 0.083 Uiso 1 1 calc R . .
C11 C -0.5039(9) 1.1673(2) 0.5405(7) 0.051(2) Uani 1 1 d . . .
C12 C -0.4507(9) 1.1949(2) 0.5915(7) 0.052(2) Uani 1 1 d . . .
C13 C -0.7201(10) 0.8864(2) 0.7682(8) 0.058(2) Uani 1 1 d . . .
H13A H -0.7313 0.8810 0.7023 0.070 Uiso 1 1 calc R . .
C14 C -0.6836(10) 0.8626(2) 0.8384(8) 0.063(2) Uani 1 1 d . . .
H14A H -0.6709 0.8424 0.8179 0.075 Uiso 1 1 calc R . .
C15 C -0.6671(10) 0.8690(2) 0.9351(9) 0.064(3) Uani 1 1 d . . .
H15A H -0.6473 0.8534 0.9820 0.077 Uiso 1 1 calc R . .
C16 C -0.6814(7) 0.9011(2) 0.9628(7) 0.0460(18) Uani 1 1 d . . .
C17 C -0.6562(9) 0.9107(2) 1.0629(7) 0.057(2) Uani 1 1 d . . .
H17A H -0.6282 0.8963 1.1123 0.069 Uiso 1 1 calc R . .
C18 C -0.6733(10) 0.9408(3) 1.0860(7) 0.071(3) Uani 1 1 d . . .
H18A H -0.6544 0.9468 1.1515 0.085 Uiso 1 1 calc R . .
C19 C -0.7191(8) 0.9637(2) 1.0136(7) 0.052(2) Uani 1 1 d . . .
C20 C -0.7447(10) 0.9958(3) 1.0349(8) 0.064(3) Uani 1 1 d . . .
H20A H -0.7342 1.0027 1.0994 0.077 Uiso 1 1 calc R . .
C21 C -0.7843(11) 1.0158(2) 0.9594(9) 0.069(3) Uani 1 1 d . . .
H21A H -0.7994 1.0366 0.9722 0.083 Uiso 1 1 calc R . .
C22 C -0.8021(10) 1.0054(2) 0.8646(8) 0.057(2) Uani 1 1 d . . .
H22A H -0.8289 1.0197 0.8146 0.069 Uiso 1 1 calc R . .
C23 C -0.7389(7) 0.9550(2) 0.9134(6) 0.0436(16) Uani 1 1 d . . .
C24 C -0.7212(7) 0.92348(19) 0.8884(6) 0.0415(16) Uani 1 1 d . . .
C25 C -0.3716(10) 0.8999(3) 0.8723(9) 0.073(3) Uani 1 1 d . . .
H25A H -0.3689 0.8805 0.8426 0.087 Uiso 1 1 calc R . .
C26 C -0.4147(11) 0.9255(3) 0.8120(9) 0.067(3) Uani 1 1 d . . .
H26A H -0.4332 0.9236 0.7441 0.080 Uiso 1 1 calc R . .
C27 C -0.4281(10) 0.9528(4) 0.8564(11) 0.089(4) Uani 1 1 d . . .
H27A H -0.4632 0.9698 0.8195 0.106 Uiso 1 1 calc R . .
C28 C -0.3883(10) 0.9556(3) 0.9604(12) 0.079(3) Uani 1 1 d . . .
C29 C -0.4002(12) 0.9830(4) 1.0092(15) 0.098(5) Uani 1 1 d . . .
H29A H -0.4334 1.0001 0.9714 0.118 Uiso 1 1 calc R . .
C30 C -0.3704(14) 0.9871(3) 1.1000(14) 0.093(4) Uani 1 1 d . . .
H30A H -0.3814 1.0064 1.1275 0.111 Uiso 1 1 calc R . .
C31 C -0.3172(12) 0.9606(4) 1.1623(14) 0.103(6) Uani 1 1 d . . .
C32 C -0.2811(15) 0.9581(5) 1.2715(16) 0.120(7) Uani 1 1 d . . .
H32A H -0.2912 0.9755 1.3091 0.144 Uiso 1 1 calc R . .
C33 C -0.235(2) 0.9321(6) 1.3169(14) 0.127(8) Uani 1 1 d . . .
H33A H -0.2092 0.9322 1.3847 0.152 Uiso 1 1 calc R . .
C34 C -0.2245(11) 0.9044(4) 1.2651(10) 0.083(4) Uani 1 1 d . . .
H34A H -0.1921 0.8864 1.2984 0.100 Uiso 1 1 calc R . .
C35 C -0.3057(9) 0.9308(3) 1.1168(9) 0.063(3) Uani 1 1 d . . .
C36 C -0.3460(8) 0.9304(3) 1.0106(8) 0.059(3) Uani 1 1 d . . .
C37 C -0.9822(10) 0.8091(2) 0.4133(8) 0.062(2) Uani 1 1 d . . .
H37A H -0.9853 0.8275 0.4480 0.075 Uiso 1 1 calc R . .
C38 C -1.0294(11) 0.8094(3) 0.3134(10) 0.081(3) Uani 1 1 d . . .
H38A H -1.0573 0.8277 0.2804 0.097 Uiso 1 1 calc R . .
C39 C -1.0333(10) 0.7807(3) 0.2643(8) 0.067(3) Uani 1 1 d . . .
H39A H -1.0732 0.7795 0.1988 0.081 Uiso 1 1 calc R . .
C40 C -0.9777(8) 0.7537(2) 0.3125(7) 0.055(2) Uani 1 1 d . . .
C41 C -0.9779(14) 0.7245(3) 0.2716(9) 0.082(4) Uani 1 1 d . . .
H41A H -1.0184 0.7224 0.2064 0.099 Uiso 1 1 calc R . .
C42 C -0.9262(11) 0.6995(3) 0.3160(9) 0.071(3) Uani 1 1 d . . .
H42A H -0.9215 0.6812 0.2808 0.085 Uiso 1 1 calc R . .
C43 C -0.8763(9) 0.7004(2) 0.4208(8) 0.056(2) Uani 1 1 d . . .
C44 C -0.8246(12) 0.6748(2) 0.4741(11) 0.079(4) Uani 1 1 d . . .
H44A H -0.8215 0.6556 0.4439 0.095 Uiso 1 1 calc R . .
C45 C -0.7770(10) 0.6783(2) 0.5738(9) 0.062(3) Uani 1 1 d . . .
H45A H -0.7451 0.6613 0.6124 0.075 Uiso 1 1 calc R . .
C46 C -0.7786(10) 0.7077(2) 0.6137(8) 0.062(2) Uani 1 1 d . . .
H46A H -0.7417 0.7103 0.6794 0.075 Uiso 1 1 calc R . .
C47 C -0.8778(6) 0.72952(18) 0.4698(7) 0.0431(17) Uani 1 1 d . . .
C48 C -0.9305(7) 0.7563(2) 0.4161(7) 0.0464(18) Uani 1 1 d . . .
C49 C -1.2190(12) 0.7610(3) 0.5165(12) 0.088(4) Uani 1 1 d . . .
H49A H -1.2227 0.7800 0.5484 0.105 Uiso 1 1 calc R . .
C50 C -1.2638(11) 0.7604(3) 0.4154(12) 0.087(4) Uani 1 1 d . . .
H50A H -1.2894 0.7784 0.3796 0.105 Uiso 1 1 calc R . .
C51 C -1.2679(10) 0.7321(3) 0.3726(10) 0.074(3) Uani 1 1 d . . .
H51A H -1.3103 0.7302 0.3079 0.089 Uiso 1 1 calc R . .
C52 C -1.2104(9) 0.7047(3) 0.4215(10) 0.072(3) Uani 1 1 d . . .
C53 C -1.2065(11) 0.6770(3) 0.3786(10) 0.075(3) Uani 1 1 d . . .
H53A H -1.2383 0.6753 0.3116 0.090 Uiso 1 1 calc R . .
C54 C -1.1579(10) 0.6515(3) 0.4290(11) 0.074(3) Uani 1 1 d . . .
H54A H -1.1567 0.6326 0.3966 0.089 Uiso 1 1 calc R . .
C55 C -1.1099(10) 0.6534(2) 0.5284(9) 0.061(2) Uani 1 1 d . . .
C56 C -1.0549(12) 0.6279(2) 0.5855(11) 0.077(3) Uani 1 1 d . . .
H56A H -1.0477 0.6087 0.5561 0.093 Uiso 1 1 calc R . .
C57 C -1.0132(15) 0.6313(2) 0.6815(12) 0.086(4) Uani 1 1 d . . .
H57A H -0.9780 0.6144 0.7191 0.103 Uiso 1 1 calc R . .
C58 C -1.0224(12) 0.6607(2) 0.7268(11) 0.078(3) Uani 1 1 d . . .
H58A H -0.9936 0.6626 0.7940 0.094 Uiso 1 1 calc R . .
C59 C -1.1167(9) 0.6820(2) 0.5779(9) 0.061(3) Uani 1 1 d . . .
C60 C -1.1693(10) 0.7089(2) 0.5228(10) 0.068(3) Uani 1 1 d . . .
C61 C -1.0246(14) 0.4766(3) 0.7588(10) 0.083(4) Uani 1 1 d . . .
H61A H -1.0310 0.4870 0.6993 0.099 Uiso 1 1 calc R . .
C62 C -1.0505(13) 0.4461(3) 0.7566(16) 0.100(5) Uani 1 1 d . . .
H62A H -1.0832 0.4362 0.6977 0.121 Uiso 1 1 calc R . .
C63 C -1.0282(10) 0.4303(3) 0.8414(12) 0.082(4) Uani 1 1 d . . .
H63A H -1.0425 0.4089 0.8419 0.098 Uiso 1 1 calc R . .
C64 C -0.9823(11) 0.4465(3) 0.9310(10) 0.072(3) Uani 1 1 d . . .
C65 C -0.9691(13) 0.4296(3) 1.0212(11) 0.078(3) Uani 1 1 d . . .
H65A H -0.9887 0.4085 1.0218 0.094 Uiso 1 1 calc R . .
C66 C -0.9284(11) 0.4450(4) 1.1031(14) 0.101(6) Uani 1 1 d . . .
H66A H -0.9165 0.4337 1.1614 0.122 Uiso 1 1 calc R . .
C67 C -0.8997(11) 0.4795(3) 1.1096(9) 0.069(3) Uani 1 1 d . . .
C68 C -0.8663(14) 0.4950(5) 1.1883(11) 0.102(5) Uani 1 1 d . . .
H68A H -0.8607 0.4852 1.2486 0.122 Uiso 1 1 calc R . .
C69 C -0.8373(14) 0.5273(4) 1.1845(11) 0.090(4) Uani 1 1 d . . .
H69A H -0.8059 0.5384 1.2416 0.108 Uiso 1 1 calc R . .
C70 C -0.8571(13) 0.5421(4) 1.0931(12) 0.101(5) Uani 1 1 d . . .
H70A H -0.8375 0.5632 1.0902 0.122 Uiso 1 1 calc R . .
C71 C -0.9210(10) 0.4952(2) 1.0146(9) 0.064(3) Uani 1 1 d . . .
C72 C -0.9682(8) 0.4786(2) 0.9297(8) 0.056(2) Uani 1 1 d . . .
C73 C -1.0351(13) 1.1030(2) 0.7537(9) 0.074(3) Uani 1 1 d . . .
C74 C -0.9278(9) 1.1010(2) 0.8309(8) 0.058(2) Uani 1 1 d . . .
H74A H -0.9304 1.1094 0.8921 0.070 Uiso 1 1 calc R . .
C75 C -0.8214(10) 1.08680(19) 0.8150(7) 0.057(2) Uani 1 1 d . . .
C76 C -0.8132(12) 1.0747(2) 0.7243(6) 0.067(3) Uani 1 1 d . . .
H76A H -0.7390 1.0656 0.7135 0.080 Uiso 1 1 calc R . .
C77 C -0.9205(14) 1.0768(2) 0.6492(8) 0.072(3) Uani 1 1 d . . .
C78 C -1.0237(11) 1.0907(3) 0.6618(11) 0.078(3) Uani 1 1 d . . .
H78A H -1.0911 1.0926 0.6091 0.093 Uiso 1 1 calc R . .
C79 C -1.1536(12) 1.1182(3) 0.7706(13) 0.078(3) Uani 1 1 d . . .
C80 C -0.6088(10) 1.0744(2) 0.8785(7) 0.056(2) Uani 1 1 d . . .
H80A H -0.6204 1.0542 0.8453 0.067 Uiso 1 1 calc R . .
C81 C -0.5200(11) 1.0717(3) 0.9801(7) 0.070(3) Uani 1 1 d . . .
H81A H -0.5543 1.0570 1.0197 0.105 Uiso 1 1 calc R . .
H81B H -0.5123 1.0917 1.0117 0.105 Uiso 1 1 calc R . .
H81C H -0.4382 1.0648 0.9718 0.105 Uiso 1 1 calc R . .
C82 C -0.5471(11) 1.0984(2) 0.8192(8) 0.060(2) Uani 1 1 d . . .
C83 C -0.8269(15) 1.0464(3) 0.5412(8) 0.080(3) Uani 1 1 d . . .
H83A H -0.7467 1.0578 0.5560 0.095 Uiso 1 1 calc R . .
C84 C -0.859(2) 1.0375(4) 0.4339(10) 0.111(6) Uani 1 1 d . . .
H84A H -0.8849 1.0558 0.3952 0.166 Uiso 1 1 calc R . .
H84B H -0.9260 1.0225 0.4238 0.166 Uiso 1 1 calc R . .
H84C H -0.7856 1.0286 0.4148 0.166 Uiso 1 1 calc R . .
C85 C -0.8203(16) 1.0159(3) 0.6060(8) 0.075(3) Uani 1 1 d . . .
C86 C -0.5369(11) 0.8429(2) 0.6062(8) 0.061(2) Uani 1 1 d . . .
C87 C -0.4099(16) 0.8367(3) 0.6452(11) 0.090(4) Uani 1 1 d . . .
H87A H -0.3870 0.8176 0.6755 0.108 Uiso 1 1 calc R . .
C88 C -0.3150(13) 0.8594(3) 0.6388(10) 0.083(4) Uani 1 1 d . . .
C89 C -0.3454(10) 0.8865(2) 0.5831(8) 0.062(2) Uani 1 1 d . . .
H89A H -0.2837 0.9011 0.5770 0.074 Uiso 1 1 calc R . .
C90 C -0.4730(11) 0.8911(2) 0.5366(9) 0.066(3) Uani 1 1 d . . .
C91 C -0.5670(10) 0.8703(2) 0.5554(9) 0.062(2) Uani 1 1 d . . .
H91A H -0.6515 0.8752 0.5328 0.075 Uiso 1 1 calc R . .
C92 C -0.646(2) 0.8205(2) 0.6143(10) 0.097(5) Uani 1 1 d . . .
C93 C -0.1413(15) 0.8381(3) 0.7568(12) 0.087(4) Uani 1 1 d . . .
H93A H -0.2101 0.8351 0.7925 0.104 Uiso 1 1 calc R . .
C94 C -0.0358(16) 0.8536(4) 0.8163(13) 0.110(5) Uani 1 1 d . . .
H94A H -0.0365 0.8753 0.7986 0.166 Uiso 1 1 calc R . .
H94B H 0.0413 0.8442 0.8061 0.166 Uiso 1 1 calc R . .
H94C H -0.0413 0.8517 0.8841 0.166 Uiso 1 1 calc R . .
C95 C -0.0971(14) 0.8064(2) 0.7201(11) 0.081(4) Uani 1 1 d . . .
C96 C -0.6163(10) 0.9267(3) 0.4479(8) 0.068(3) Uani 1 1 d . . .
H96A H -0.6642 0.9104 0.4073 0.082 Uiso 1 1 calc R . .
C97 C -0.5987(15) 0.9561(5) 0.3865(10) 0.108(5) Uani 1 1 d . . .
H97A H -0.6070 0.9504 0.3189 0.163 Uiso 1 1 calc R . .
H97B H -0.5163 0.9648 0.4099 0.163 Uiso 1 1 calc R . .
H97C H -0.6618 0.9713 0.3930 0.163 Uiso 1 1 calc R . .
C98 C -0.6826(12) 0.9373(3) 0.5301(9) 0.074(3) Uani 1 1 d . . .
C99 C -0.8984(8) 0.8185(3) 1.0778(8) 0.063(3) Uani 1 1 d . . .
C100 C -0.8650(9) 0.7947(2) 1.0215(8) 0.062(3) Uani 1 1 d . . .
H10B H -0.9246 0.7856 0.9720 0.075 Uiso 1 1 calc R . .
C101 C -0.7431(10) 0.7847(3) 1.0398(7) 0.060(2) Uani 1 1 d . . .
C102 C -0.6526(8) 0.7986(2) 1.1156(7) 0.050(2) Uani 1 1 d . . .
H10C H -0.5692 0.7918 1.1280 0.060 Uiso 1 1 calc R . .
C103 C -0.6898(8) 0.8221(2) 1.1701(7) 0.051(2) Uani 1 1 d . . .
C104 C -0.8116(9) 0.8324(2) 1.1486(9) 0.065(3) Uani 1 1 d . . .
H10D H -0.8356 0.8493 1.1830 0.077 Uiso 1 1 calc R . .
C105 C -1.0344(15) 0.8289(5) 1.0581(14) 0.104(5) Uani 1 1 d . . .
C106 C -0.4802(9) 0.8260(3) 1.2684(7) 0.058(2) Uani 1 1 d . . .
H10E H -0.4731 0.8033 1.2755 0.069 Uiso 1 1 calc R . .
C107 C -0.4179(12) 0.8419(3) 1.3652(8) 0.079(3) Uani 1 1 d . . .
H10F H -0.4254 0.8286 1.4193 0.119 Uiso 1 1 calc R . .
H10G H -0.4593 0.8614 1.3715 0.119 Uiso 1 1 calc R . .
H10H H -0.3302 0.8456 1.3651 0.119 Uiso 1 1 calc R . .
C108 C -0.4105(8) 0.83685(19) 1.1908(6) 0.0451(17) Uani 1 1 d . . .
C109 C -0.7845(15) 0.7431(2) 0.9221(10) 0.093(5) Uani 1 1 d . . .
H10I H -0.8601 0.7383 0.9485 0.112 Uiso 1 1 calc R . .
C110 C -0.7130(19) 0.7131(3) 0.9050(11) 0.117(7) Uani 1 1 d . . .
H11A H -0.6358 0.7118 0.9528 0.176 Uiso 1 1 calc R . .
H11B H -0.6941 0.7135 0.8405 0.176 Uiso 1 1 calc R . .
H11C H -0.7646 0.6953 0.9113 0.176 Uiso 1 1 calc R . .
C111 C -0.8191(11) 0.7600(2) 0.8214(7) 0.059(2) Uani 1 1 d . . .
C112 C -1.2810(8) 0.6041(2) 0.8454(7) 0.051(2) Uani 1 1 d . . .
C113 C -1.2681(10) 0.6322(2) 0.8890(8) 0.063(2) Uani 1 1 d . . .
H11D H -1.1888 0.6394 0.9192 0.076 Uiso 1 1 calc R . .
C114 C -1.3756(10) 0.6504(3) 0.8882(7) 0.065(3) Uani 1 1 d . . .
C115 C -1.4917(9) 0.6402(3) 0.8414(9) 0.068(3) Uani 1 1 d . . .
H11E H -1.5628 0.6525 0.8411 0.082 Uiso 1 1 calc R . .
C116 C -1.5027(8) 0.6122(3) 0.7954(8) 0.059(2) Uani 1 1 d . . .
C117 C -1.4017(9) 0.5923(3) 0.7956(9) 0.065(3) Uani 1 1 d . . .
H117 H -1.4110 0.5727 0.7660 0.078 Uiso 1 1 calc R . .
C118 C -1.1634(8) 0.5837(2) 0.8470(7) 0.051(2) Uani 1 1 d . . .
C119 C -1.2567(13) 0.6952(3) 0.9703(12) 0.094(5) Uani 1 1 d . . .
H11H H -1.1970 0.6803 1.0077 0.113 Uiso 1 1 calc R . .
C120 C -1.297(2) 0.7170(7) 1.044(2) 0.210(18) Uani 1 1 d . . .
H12A H -1.3684 0.7081 1.0668 0.315 Uiso 1 1 calc R . .
H12B H -1.3209 0.7368 1.0141 0.315 Uiso 1 1 calc R . .
H12C H -1.2287 0.7198 1.0990 0.315 Uiso 1 1 calc R . .
C121 C -1.1965(14) 0.7074(3) 0.8885(10) 0.076(3) Uani 1 1 d . . .
C122 C -1.6640(12) 0.5749(4) 0.7174(13) 0.090(4) Uani 1 1 d . . .
H12D H -1.5939 0.5601 0.7344 0.108 Uiso 1 1 calc R . .
C123 C -1.703(4) 0.5767(8) 0.615(2) 0.232(18) Uani 1 1 d . . .
H12E H -1.6401 0.5873 0.5878 0.348 Uiso 1 1 calc R . .
H12F H -1.7814 0.5880 0.5999 0.348 Uiso 1 1 calc R . .
H12G H -1.7153 0.5560 0.5886 0.348 Uiso 1 1 calc R . .
C124 C -1.7719(10) 0.5656(2) 0.7663(8) 0.058(2) Uani 1 1 d . . .
O1 O -0.5821(10) 1.12622(19) 0.8134(7) 0.086(2) Uani 1 1 d . . .
O2 O -0.4561(9) 1.0881(2) 0.7815(7) 0.086(2) Uani 1 1 d . . .
O3 O -0.7097(12) 1.00681(18) 0.6422(8) 0.097(3) Uani 1 1 d . . .
O4 O -0.9102(13) 1.0013(2) 0.6113(8) 0.108(4) Uani 1 1 d . . .
O5 O -1.2337(9) 1.1237(3) 0.6946(11) 0.133(5) Uani 1 1 d . . .
O6 O -1.1703(12) 1.1252(4) 0.8453(13) 0.138(5) Uani 1 1 d . . .
O7 O -0.7215(7) 1.08626(16) 0.8936(5) 0.0590(15) Uani 1 1 d . . .
O8 O -0.9237(12) 1.06465(18) 0.5591(6) 0.101(4) Uani 1 1 d . . .
O9 O -0.1384(10) 0.78319(19) 0.7680(10) 0.107(3) Uani 1 1 d . . .
O10 O -0.0241(10) 0.8075(2) 0.6620(8) 0.087(3) Uani 1 1 d . . .
O11 O -0.6238(11) 0.9425(2) 0.6132(6) 0.095(3) Uani 1 1 d . . .
O12 O -0.8027(9) 0.9383(3) 0.5081(10) 0.111(4) Uani 1 1 d . . .
O13 O -0.7517(10) 0.8302(2) 0.6048(7) 0.084(2) Uani 1 1 d . . .
O14 O -0.6145(14) 0.7935(3) 0.6296(11) 0.125(4) Uani 1 1 d . . .
O15 O -0.1755(11) 0.8586(2) 0.6800(9) 0.112(4) Uani 1 1 d . . .
O16 O -0.4918(7) 0.91735(18) 0.4853(6) 0.0656(18) Uani 1 1 d . . .
O17 O -0.3040(6) 0.8259(2) 1.1993(6) 0.0691(19) Uani 1 1 d . . .
O18 O -0.4627(6) 0.85436(16) 1.1253(5) 0.0581(15) Uani 1 1 d . . .
O19 O -0.7578(8) 0.7824(2) 0.8015(7) 0.088(2) Uani 1 1 d . . .
O20 O -0.8965(7) 0.74643(19) 0.7606(6) 0.074(2) Uani 1 1 d . . .
O21 O -1.1177(10) 0.8130(4) 1.0086(13) 0.159(6) Uani 1 1 d . . .
O22 O -1.0624(8) 0.8532(3) 1.0913(9) 0.099(3) Uani 1 1 d . . .
O23 O -0.6114(6) 0.83498(19) 1.2487(6) 0.0678(19) Uani 1 1 d . . .
O24 O -0.6960(8) 0.76120(16) 0.9899(6) 0.079(2) Uani 1 1 d . . .
O25 O -1.0804(10) 0.7098(2) 0.9072(9) 0.102(3) Uani 1 1 d . . .
O26 O -1.2630(9) 0.7149(2) 0.8119(6) 0.085(2) Uani 1 1 d . . .
O27 O -1.7780(10) 0.5748(2) 0.8443(8) 0.095(3) Uani 1 1 d . . .
O28 O -1.8528(11) 0.5468(3) 0.7233(8) 0.122(4) Uani 1 1 d . . .
O29 O -1.1750(8) 0.55799(18) 0.8019(6) 0.073(2) Uani 1 1 d . . .
O30 O -1.0601(8) 0.59243(18) 0.8967(7) 0.079(2) Uani 1 1 d . . .
O31 O -1.3718(10) 0.6784(2) 0.9351(7) 0.099(3) Uani 1 1 d . . .
O32 O -1.6251(7) 0.6048(2) 0.7495(10) 0.110(4) Uani 1 1 d . . .
O1W O -0.3894(14) 1.1634(3) 0.9076(8) 0.123(4) Uani 1 1 d . . .
H1WA H -0.3451 1.1791 0.9131 0.185 Uiso 1 1 d R . .
H1WB H -0.3541 1.1503 0.9472 0.185 Uiso 1 1 d R . .
O2W O -0.9976(8) 0.9328(2) 0.6492(7) 0.083(2) Uani 1 1 d . . .
H2WA H -0.9917 0.9149 0.6709 0.125 Uiso 1 1 d R . .
H2WB H -1.0298 0.9324 0.5905 0.125 Uiso 1 1 d R . .
O3W O -0.3543(14) 0.8281(3) 0.9352(8) 0.129(5) Uani 1 1 d . . .
H3WA H -0.3201 0.8322 0.8891 0.194 Uiso 1 1 d R . .
H3WB H -0.3915 0.8113 0.9248 0.194 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
O5 Cd1 O1W 126.7(5) 1_655 . ?
O5 Cd1 N2 84.6(4) 1_655 . ?
O1W Cd1 N2 145.5(4) . . ?
O5 Cd1 N1 98.2(4) 1_655 . ?
O1W Cd1 N1 88.5(4) . . ?
N2 Cd1 N1 71.1(3) . . ?
O5 Cd1 O1 144.1(4) 1_655 . ?
O1W Cd1 O1 70.8(4) . . ?
N2 Cd1 O1 92.4(3) . . ?
N1 Cd1 O1 114.7(3) . . ?
O5 Cd1 O2 89.5(4) 1_655 . ?
O1W Cd1 O2 101.3(4) . . ?
N2 Cd1 O2 92.0(3) . . ?
N1 Cd1 O2 160.6(3) . . ?
O1 Cd1 O2 54.8(3) . . ?
O5 Cd1 O6 50.0(5) 1_655 1_655 ?
O1W Cd1 O6 78.6(5) . 1_655 ?
N2 Cd1 O6 134.6(4) . 1_655 ?
N1 Cd1 O6 112.9(4) . 1_655 ?
O1 Cd1 O6 121.4(5) . 1_655 ?
O2 Cd1 O6 85.6(4) . 1_655 ?
O5 Cd1 C82 117.3(4) 1_655 . ?
O1W Cd1 C82 83.1(4) . . ?
N2 Cd1 C82 95.4(3) . . ?
N1 Cd1 C82 141.0(3) . . ?
O1 Cd1 C82 27.2(3) . . ?
O2 Cd1 C82 27.9(3) . . ?
O6 Cd1 C82 102.6(5) 1_655 . ?
O2W Cd2 N3 86.6(3) . . ?
O2W Cd2 N4 103.5(3) . . ?
N3 Cd2 N4 71.2(2) . . ?
O2W Cd2 O11 128.3(3) . . ?
N3 Cd2 O11 85.2(3) . . ?
N4 Cd2 O11 121.5(3) . . ?
O2W Cd2 O4 85.5(4) . . ?
N3 Cd2 O4 159.0(4) . . ?
N4 Cd2 O4 91.9(3) . . ?
O11 Cd2 O4 114.8(4) . . ?
O2W Cd2 O12 82.5(3) . . ?
N3 Cd2 O12 110.4(3) . . ?
N4 Cd2 O12 173.9(3) . . ?
O11 Cd2 O12 53.5(3) . . ?
O4 Cd2 O12 87.8(4) . . ?
O2W Cd2 O3 137.0(4) . . ?
N3 Cd2 O3 135.1(3) . . ?
N4 Cd2 O3 85.4(3) . . ?
O11 Cd2 O3 75.0(4) . . ?
O4 Cd2 O3 52.0(4) . . ?
O12 Cd2 O3 89.6(4) . . ?
O22 Cd3 O3W 106.8(5) 1_655 . ?
O22 Cd3 N5 110.8(3) 1_655 . ?
O3W Cd3 N5 87.6(4) . . ?
O22 Cd3 N6 94.4(4) 1_655 . ?
O3W Cd3 N6 154.0(4) . . ?
N5 Cd3 N6 70.6(3) . . ?
O22 Cd3 O18 149.3(3) 1_655 . ?
O3W Cd3 O18 89.7(4) . . ?
N5 Cd3 O18 95.2(2) . . ?
N6 Cd3 O18 78.8(3) . . ?
O22 Cd3 O17 96.5(3) 1_655 . ?
O3W Cd3 O17 100.4(4) . . ?
N5 Cd3 O17 148.1(2) . . ?
N6 Cd3 O17 91.8(3) . . ?
O18 Cd3 O17 54.4(2) . . ?
O22 Cd3 C108 122.7(3) 1_655 . ?
O3W Cd3 C108 97.4(4) . . ?
N5 Cd3 C108 121.5(3) . . ?
N6 Cd3 C108 83.0(3) . . ?
O18 Cd3 C108 27.3(2) . . ?
O17 Cd3 C108 27.2(2) . . ?
O13 Cd4 O10 93.4(4) . 1_455 ?
O13 Cd4 N7 86.6(3) . . ?
O10 Cd4 N7 89.6(3) 1_455 . ?
O13 Cd4 O19 95.1(3) . . ?
O10 Cd4 O19 90.8(4) 1_455 . ?
N7 Cd4 O19 178.2(3) . . ?
O13 Cd4 N8 131.2(3) . . ?
O10 Cd4 N8 126.4(3) 1_455 . ?
N7 Cd4 N8 69.0(3) . . ?
O19 Cd4 N8 109.4(3) . . ?
O13 Cd4 O14 52.7(4) . . ?
O10 Cd4 O14 143.1(3) 1_455 . ?
N7 Cd4 O14 101.0(4) . . ?
O19 Cd4 O14 79.7(4) . . ?
N8 Cd4 O14 90.2(3) . . ?
O13 Cd4 O20 145.9(3) . . ?
O10 Cd4 O20 80.7(3) 1_455 . ?
N7 Cd4 O20 126.6(3) . . ?
O19 Cd4 O20 51.7(3) . . ?
N8 Cd4 O20 75.4(3) . . ?
O14 Cd4 O20 117.9(4) . . ?
O13 Cd4 C92 26.0(4) . . ?
O10 Cd4 C92 118.1(4) 1_455 . ?
N7 Cd4 C92 94.7(4) . . ?
O19 Cd4 C92 86.7(4) . . ?
N8 Cd4 C92 112.3(3) . . ?
O14 Cd4 C92 26.7(5) . . ?
O20 Cd4 C92 136.0(4) . . ?
O9 Cd5 O20 87.0(3) 1_455 . ?
O9 Cd5 O26 95.3(4) 1_455 . ?
O20 Cd5 O26 148.7(3) . . ?
O9 Cd5 N10 164.9(4) 1_455 . ?
O20 Cd5 N10 92.9(3) . . ?
O26 Cd5 N10 92.6(3) . . ?
O9 Cd5 N9 94.4(4) 1_455 . ?
O20 Cd5 N9 101.9(3) . . ?
O26 Cd5 N9 109.1(3) . . ?
N10 Cd5 N9 70.8(3) . . ?
O9 Cd5 O25 103.7(4) 1_455 . ?
O20 Cd5 O25 95.2(3) . . ?
O26 Cd5 O25 53.9(3) . . ?
N10 Cd5 O25 91.3(4) . . ?
N9 Cd5 O25 155.7(3) . . ?
O9 Cd5 C121 100.1(4) 1_455 . ?
O20 Cd5 C121 122.3(4) . . ?
O26 Cd5 C121 26.6(3) . . ?
N10 Cd5 C121 92.7(3) . . ?
N9 Cd5 C121 133.9(4) . . ?
O25 Cd5 C121 27.3(4) . . ?
N12 Cd6 O29 116.6(3) . . ?
N12 Cd6 N11 73.9(4) . . ?
O29 Cd6 N11 93.8(3) . . ?
N12 Cd6 O27 100.1(4) . 1_655 ?
O29 Cd6 O27 132.0(3) . 1_655 ?
N11 Cd6 O27 127.1(3) . 1_655 ?
N12 Cd6 O30 97.7(3) . . ?
O29 Cd6 O30 55.8(3) . . ?
N11 Cd6 O30 141.6(3) . . ?
O27 Cd6 O30 91.1(3) 1_655 . ?
N12 Cd6 O28 130.2(4) . 1_655 ?
O29 Cd6 O28 111.3(4) . 1_655 ?
N11 Cd6 O28 90.5(4) . 1_655 ?
O27 Cd6 O28 52.9(3) 1_655 1_655 ?
O30 Cd6 O28 120.5(4) . 1_655 ?
N12 Cd6 C118 109.4(3) . . ?
O29 Cd6 C118 28.1(3) . . ?
N11 Cd6 C118 119.0(3) . . ?
O27 Cd6 C118 112.7(3) 1_655 . ?
O30 Cd6 C118 27.8(3) . . ?
O28 Cd6 C118 119.3(4) 1_655 . ?
N12 Cd6 C124 116.7(3) . 1_655 ?
O29 Cd6 C124 125.5(3) . 1_655 ?
N11 Cd6 C124 110.7(3) . 1_655 ?
O27 Cd6 C124 25.5(3) 1_655 1_655 ?
O30 Cd6 C124 106.5(3) . 1_655 ?
O28 Cd6 C124 27.4(3) 1_655 1_655 ?
C118 Cd6 C124 119.1(3) . 1_655 ?
C1 N1 C12 118.4(10) . . ?
C1 N1 Cd1 126.3(8) . . ?
C12 N1 Cd1 115.1(6) . . ?
C10 N2 C11 118.6(9) . . ?
C10 N2 Cd1 125.3(7) . . ?
C11 N2 Cd1 115.8(6) . . ?
C13 N3 C24 117.6(8) . . ?
C13 N3 Cd2 127.0(6) . . ?
C24 N3 Cd2 115.3(5) . . ?
C23 N4 C22 117.2(8) . . ?
C23 N4 Cd2 116.7(5) . . ?
C22 N4 Cd2 125.9(6) . . ?
C25 N5 C36 116.5(10) . . ?
C25 N5 Cd3 123.8(8) . . ?
C36 N5 Cd3 119.5(7) . . ?
C35 N6 C34 119.7(10) . . ?
C35 N6 Cd3 115.7(7) . . ?
C34 N6 Cd3 124.4(9) . . ?
C48 N7 C37 119.7(8) . . ?
C48 N7 Cd4 116.7(6) . . ?
C37 N7 Cd4 123.6(6) . . ?
C47 N8 C46 117.6(9) . . ?
C47 N8 Cd4 117.3(6) . . ?
C46 N8 Cd4 125.0(7) . . ?
C49 N9 C60 115.4(11) . . ?
C49 N9 Cd5 128.9(9) . . ?
C60 N9 Cd5 115.6(7) . . ?
C58 N10 C59 117.8(9) . . ?
C58 N10 Cd5 124.1(8) . . ?
C59 N10 Cd5 117.8(6) . . ?
C61 N11 C72 121.4(10) . . ?
C61 N11 Cd6 127.6(8) . . ?
C72 N11 Cd6 111.0(8) . . ?
C70 N12 C71 117.6(12) . . ?
C70 N12 Cd6 128.4(10) . . ?
C71 N12 Cd6 114.1(8) . . ?
N1 C1 C2 121.5(12) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C3 C2 C1 118.8(11) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 123.2(13) . . ?
C2 C3 H3A 118.4 . . ?
C4 C3 H3A 118.4 . . ?
C5 C4 C12 124.2(11) . . ?
C5 C4 C3 124.7(12) . . ?
C12 C4 C3 111.1(12) . . ?
C4 C5 C6 121.9(10) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C7 119.2(10) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C8 C7 C11 118.2(10) . . ?
C8 C7 C6 123.7(9) . . ?
C11 C7 C6 118.1(9) . . ?
C9 C8 C7 120.1(9) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 120.5(10) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
N2 C10 C9 122.3(11) . . ?
N2 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
N2 C11 C7 120.2(9) . . ?
N2 C11 C12 119.2(8) . . ?
C7 C11 C12 120.6(9) . . ?
N1 C12 C4 126.0(10) . . ?
N1 C12 C11 118.2(8) . . ?
C4 C12 C11 115.8(9) . . ?
N3 C13 C14 124.6(10) . . ?
N3 C13 H13A 117.7 . . ?
C14 C13 H13A 117.7 . . ?
C15 C14 C13 120.4(9) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 117.3(9) . . ?
C14 C15 H15A 121.3 . . ?
C16 C15 H15A 121.3 . . ?
C24 C16 C17 119.4(8) . . ?
C24 C16 C15 118.9(9) . . ?
C17 C16 C15 121.6(9) . . ?
C18 C17 C16 119.9(9) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 122.3(9) . . ?
C17 C18 H18A 118.9 . . ?
C19 C18 H18A 118.9 . . ?
C23 C19 C18 118.7(9) . . ?
C23 C19 C20 117.0(9) . . ?
C18 C19 C20 124.3(10) . . ?
C21 C20 C19 118.9(10) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
C20 C21 C22 120.4(9) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C21 C22 N4 123.5(10) . . ?
C21 C22 H22A 118.2 . . ?
N4 C22 H22A 118.2 . . ?
N4 C23 C19 122.8(8) . . ?
N4 C23 C24 117.7(7) . . ?
C19 C23 C24 119.3(8) . . ?
N3 C24 C16 121.0(8) . . ?
N3 C24 C23 118.8(7) . . ?
C16 C24 C23 120.2(7) . . ?
N5 C25 C26 124.3(12) . . ?
N5 C25 H25A 117.9 . . ?
C26 C25 H25A 117.9 . . ?
C27 C26 C25 117.3(12) . . ?
C27 C26 H26A 121.4 . . ?
C25 C26 H26A 121.4 . . ?
C26 C27 C28 120.1(12) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C36 C28 C29 119.6(15) . . ?
C36 C28 C27 118.0(12) . . ?
C29 C28 C27 122.2(15) . . ?
C30 C29 C28 125.9(18) . . ?
C30 C29 H29A 117.1 . . ?
C28 C29 H29A 117.1 . . ?
C29 C30 C31 118.5(14) . . ?
C29 C30 H30A 120.7 . . ?
C31 C30 H30A 120.7 . . ?
C35 C31 C30 118.8(16) . . ?
C35 C31 C32 110.9(16) . . ?
C30 C31 C32 130.1(15) . . ?
C33 C32 C31 122.7(14) . . ?
C33 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
C32 C33 C34 121.7(17) . . ?
C32 C33 H33A 119.1 . . ?
C34 C33 H33A 119.1 . . ?
N6 C34 C33 119.3(17) . . ?
N6 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
N6 C35 C31 125.4(12) . . ?
N6 C35 C36 119.6(9) . . ?
C31 C35 C36 115.0(13) . . ?
C28 C36 N5 123.6(11) . . ?
C28 C36 C35 122.1(11) . . ?
N5 C36 C35 114.2(10) . . ?
N7 C37 C38 123.8(10) . . ?
N7 C37 H37A 118.1 . . ?
C38 C37 H37A 118.1 . . ?
C37 C38 C39 116.9(11) . . ?
C37 C38 H38A 121.6 . . ?
C39 C38 H38A 121.6 . . ?
C38 C39 C40 121.1(10) . . ?
C38 C39 H39A 119.4 . . ?
C40 C39 H39A 119.4 . . ?
C41 C40 C39 125.7(10) . . ?
C41 C40 C48 117.1(9) . . ?
C39 C40 C48 116.7(9) . . ?
C42 C41 C40 125.8(11) . . ?
C42 C41 H41A 117.1 . . ?
C40 C41 H41A 117.1 . . ?
C41 C42 C43 119.4(10) . . ?
C41 C42 H42A 120.3 . . ?
C43 C42 H42A 120.3 . . ?
C44 C43 C47 118.7(10) . . ?
C44 C43 C42 123.3(9) . . ?
C47 C43 C42 117.9(9) . . ?
C43 C44 C45 118.9(9) . . ?
C43 C44 H44A 120.5 . . ?
C45 C44 H44A 120.5 . . ?
C46 C45 C44 118.0(9) . . ?
C46 C45 H45A 121.0 . . ?
C44 C45 H45A 121.0 . . ?
N8 C46 C45 124.2(11) . . ?
N8 C46 H46A 117.9 . . ?
C45 C46 H46A 117.9 . . ?
N8 C47 C43 122.5(8) . . ?
N8 C47 C48 117.8(7) . . ?
C43 C47 C48 119.6(9) . . ?
N7 C48 C47 119.1(8) . . ?
N7 C48 C40 121.3(8) . . ?
C47 C48 C40 119.6(8) . . ?
N9 C49 C50 125.3(12) . . ?
N9 C49 H49A 117.4 . . ?
C50 C49 H49A 117.4 . . ?
C51 C50 C49 116.0(12) . . ?
C51 C50 H50A 122.0 . . ?
C49 C50 H50A 122.0 . . ?
C50 C51 C52 123.5(12) . . ?
C50 C51 H51A 118.2 . . ?
C52 C51 H51A 118.2 . . ?
C53 C52 C60 122.2(11) . . ?
C53 C52 C51 124.3(12) . . ?
C60 C52 C51 113.2(11) . . ?
C52 C53 C54 122.1(13) . . ?
C52 C53 H53A 118.9 . . ?
C54 C53 H53A 118.9 . . ?
C53 C54 C55 120.4(11) . . ?
C53 C54 H54A 119.8 . . ?
C55 C54 H54A 119.8 . . ?
C54 C55 C56 123.7(10) . . ?
C54 C55 C59 119.4(10) . . ?
C56 C55 C59 116.9(11) . . ?
C57 C56 C55 120.1(10) . . ?
C57 C56 H56A 119.9 . . ?
C55 C56 H56A 119.9 . . ?
C56 C57 C58 120.3(11) . . ?
C56 C57 H57A 119.9 . . ?
C58 C57 H57A 119.9 . . ?
N10 C58 C57 121.7(12) . . ?
N10 C58 H58A 119.2 . . ?
C57 C58 H58A 119.2 . . ?
N10 C59 C55 123.2(10) . . ?
N10 C59 C60 117.6(9) . . ?
C55 C59 C60 119.2(11) . . ?
N9 C60 C52 125.7(10) . . ?
N9 C60 C59 117.6(11) . . ?
C52 C60 C59 116.6(10) . . ?
N11 C61 C62 123.9(14) . . ?
N11 C61 H61A 118.1 . . ?
C62 C61 H61A 118.1 . . ?
C61 C62 C63 118.3(17) . . ?
C61 C62 H62A 120.8 . . ?
C63 C62 H62A 120.8 . . ?
C62 C63 C64 119.5(13) . . ?
C62 C63 H63A 120.3 . . ?
C64 C63 H63A 120.3 . . ?
C72 C64 C63 119.5(11) . . ?
C72 C64 C65 121.5(13) . . ?
C63 C64 C65 118.4(12) . . ?
C66 C65 C64 117.7(12) . . ?
C66 C65 H65A 121.1 . . ?
C64 C65 H65A 121.1 . . ?
C65 C66 C67 124.9(12) . . ?
C65 C66 H66A 117.6 . . ?
C67 C66 H66A 117.6 . . ?
C68 C67 C71 120.4(13) . . ?
C68 C67 C66 125.8(13) . . ?
C71 C67 C66 113.8(12) . . ?
C67 C68 C69 120.3(12) . . ?
C67 C68 H68A 119.9 . . ?
C69 C68 H68A 119.9 . . ?
C70 C69 C68 118.7(14) . . ?
C70 C69 H69A 120.7 . . ?
C68 C69 H69A 120.7 . . ?
N12 C70 C69 122.2(17) . . ?
N12 C70 H70A 118.9 . . ?
C69 C70 H70A 118.9 . . ?
N12 C71 C72 119.4(10) . . ?
N12 C71 C67 120.4(11) . . ?
C72 C71 C67 120.0(10) . . ?
N11 C72 C64 116.9(11) . . ?
N11 C72 C71 121.3(10) . . ?
C64 C72 C71 121.4(10) . . ?
C78 C73 C74 117.4(11) . . ?
C78 C73 C79 122.4(12) . . ?
C74 C73 C79 120.2(12) . . ?
C75 C74 C73 119.6(11) . . ?
C75 C74 H74A 120.2 . . ?
C73 C74 H74A 120.2 . . ?
C74 C75 O7 115.7(9) . . ?
C74 C75 C76 121.7(10) . . ?
O7 C75 C76 122.6(10) . . ?
C75 C76 C77 117.7(12) . . ?
C75 C76 H76A 121.1 . . ?
C77 C76 H76A 121.1 . . ?
C78 C77 O8 115.7(12) . . ?
C78 C77 C76 122.0(12) . . ?
O8 C77 C76 122.3(13) . . ?
C77 C78 C73 121.4(11) . . ?
C77 C78 H78A 119.3 . . ?
C73 C78 H78A 119.3 . . ?
O6 C79 O5 121.3(15) . . ?
O6 C79 C73 123.8(15) . . ?
O5 C79 C73 114.9(16) . . ?
O7 C80 C82 108.9(8) . . ?
O7 C80 C81 107.3(8) . . ?
C82 C80 C81 106.4(8) . . ?
O7 C80 H80A 111.3 . . ?
C82 C80 H80A 111.3 . . ?
C81 C80 H80A 111.3 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O1 C82 O2 123.3(10) . . ?
O1 C82 C80 120.7(11) . . ?
O2 C82 C80 115.9(9) . . ?
O1 C82 Cd1 61.7(6) . . ?
O2 C82 Cd1 62.6(6) . . ?
C80 C82 Cd1 166.6(7) . . ?
O8 C83 C84 106.8(12) . . ?
O8 C83 C85 108.7(11) . . ?
C84 C83 C85 109.3(11) . . ?
O8 C83 H83A 110.7 . . ?
C84 C83 H83A 110.7 . . ?
C85 C83 H83A 110.7 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O4 C85 O3 122.7(11) . . ?
O4 C85 C83 122.3(14) . . ?
O3 C85 C83 114.6(12) . . ?
C91 C86 C87 118.6(11) . . ?
C91 C86 C92 117.4(12) . . ?
C87 C86 C92 124.0(12) . . ?
C86 C87 C88 120.3(11) . . ?
C86 C87 H87A 119.8 . . ?
C88 C87 H87A 119.8 . . ?
C89 C88 C87 120.5(12) . . ?
C89 C88 O15 109.8(12) . . ?
C87 C88 O15 129.6(11) . . ?
C88 C89 C90 118.0(11) . . ?
C88 C89 H89A 121.0 . . ?
C90 C89 H89A 121.0 . . ?
O16 C90 C91 126.6(10) . . ?
O16 C90 C89 113.3(10) . . ?
C91 C90 C89 119.8(10) . . ?
C86 C91 C90 121.9(10) . . ?
C86 C91 H91A 119.1 . . ?
C90 C91 H91A 119.1 . . ?
O13 C92 O14 125.5(16) . . ?
O13 C92 C86 120.3(11) . . ?
O14 C92 C86 114.2(18) . . ?
O13 C92 Cd4 57.2(8) . . ?
O14 C92 Cd4 68.4(10) . . ?
C86 C92 Cd4 177.0(9) . . ?
O15 C93 C94 102.5(13) . . ?
O15 C93 C95 110.7(12) . . ?
C94 C93 C95 109.5(13) . . ?
O15 C93 H93A 111.3 . . ?
C94 C93 H93A 111.3 . . ?
C95 C93 H93A 111.3 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O10 C95 O9 132.7(11) . . ?
O10 C95 C93 117.2(12) . . ?
O9 C95 C93 109.7(13) . . ?
O16 C96 C98 111.2(9) . . ?
O16 C96 C97 103.0(10) . . ?
C98 C96 C97 107.1(11) . . ?
O16 C96 H96A 111.7 . . ?
C98 C96 H96A 111.7 . . ?
C97 C96 H96A 111.7 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O11 C98 O12 122.4(12) . . ?
O11 C98 C96 121.8(11) . . ?
O12 C98 C96 115.7(12) . . ?
C104 C99 C100 121.2(9) . . ?
C104 C99 C105 120.7(14) . . ?
C100 C99 C105 118.1(13) . . ?
C101 C100 C99 118.5(10) . . ?
C101 C100 H10B 120.7 . . ?
C99 C100 H10B 120.7 . . ?
C100 C101 O24 125.1(10) . . ?
C100 C101 C102 120.5(11) . . ?
O24 C101 C102 114.4(9) . . ?
C103 C102 C101 119.1(9) . . ?
C103 C102 H10C 120.4 . . ?
C101 C102 H10C 120.4 . . ?
O23 C103 C104 117.7(9) . . ?
O23 C103 C102 122.7(8) . . ?
C104 C103 C102 119.5(10) . . ?
C99 C104 C103 121.0(11) . . ?
C99 C104 H10D 119.5 . . ?
C103 C104 H10D 119.5 . . ?
O22 C105 O21 119.1(18) . . ?
O22 C105 C99 119.8(16) . . ?
O21 C105 C99 121(2) . . ?
O23 C106 C108 113.2(8) . . ?
O23 C106 C107 107.0(8) . . ?
C108 C106 C107 107.3(8) . . ?
O23 C106 H10E 109.8 . . ?
C108 C106 H10E 109.8 . . ?
C107 C106 H10E 109.8 . . ?
C106 C107 H10F 109.5 . . ?
C106 C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
O17 C108 O18 126.2(9) . . ?
O17 C108 C106 113.9(8) . . ?
O18 C108 C106 119.9(8) . . ?
O17 C108 Cd3 64.0(5) . . ?
O18 C108 Cd3 62.6(5) . . ?
C106 C108 Cd3 174.5(6) . . ?
O24 C109 C110 105.3(11) . . ?
O24 C109 C111 110.5(9) . . ?
C110 C109 C111 106.8(12) . . ?
O24 C109 H10I 111.3 . . ?
C110 C109 H10I 111.3 . . ?
C111 C109 H10I 111.3 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O20 C111 O19 123.0(10) . . ?
O20 C111 C109 114.5(9) . . ?
O19 C111 C109 121.5(10) . . ?
C113 C112 C117 122.4(9) . . ?
C113 C112 C118 119.4(9) . . ?
C117 C112 C118 118.2(9) . . ?
C112 C113 C114 118.9(10) . . ?
C112 C113 H11D 120.5 . . ?
C114 C113 H11D 120.5 . . ?
O31 C114 C115 116.5(9) . . ?
O31 C114 C113 122.8(10) . . ?
C115 C114 C113 120.7(11) . . ?
C116 C115 C114 119.6(9) . . ?
C116 C115 H11E 120.2 . . ?
C114 C115 H11E 120.2 . . ?
C115 C116 C117 123.3(10) . . ?
C115 C116 O32 114.2(9) . . ?
C117 C116 O32 122.5(11) . . ?
C116 C117 C112 114.9(11) . . ?
C116 C117 H117 122.5 . . ?
C112 C117 H117 122.5 . . ?
O30 C118 O29 122.0(8) . . ?
O30 C118 C112 118.8(9) . . ?
O29 C118 C112 119.2(9) . . ?
O30 C118 Cd6 61.5(5) . . ?
O29 C118 Cd6 60.5(5) . . ?
C112 C118 Cd6 177.8(6) . . ?
O31 C119 C121 112.8(12) . . ?
O31 C119 C120 101.2(15) . . ?
C121 C119 C120 121.6(19) . . ?
O31 C119 H11H 106.8 . . ?
C121 C119 H11H 106.8 . . ?
C120 C119 H11H 106.8 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O26 C121 O25 124.7(15) . . ?
O26 C121 C119 119.2(13) . . ?
O25 C121 C119 116.0(12) . . ?
O26 C121 Cd5 58.1(8) . . ?
O25 C121 Cd5 66.6(9) . . ?
C119 C121 Cd5 175.1(8) . . ?
O32 C122 C123 106.6(19) . . ?
O32 C122 C124 108.0(11) . . ?
C123 C122 C124 111.3(17) . . ?
O32 C122 H12D 110.3 . . ?
C123 C122 H12D 110.3 . . ?
C124 C122 H12D 110.3 . . ?
C122 C123 H12E 109.5 . . ?
C122 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C122 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
O27 C124 O28 120.1(11) . . ?
O27 C124 C122 121.1(11) . . ?
O28 C124 C122 118.8(11) . . ?
O27 C124 Cd6 59.5(7) . 1_455 ?
O28 C124 Cd6 60.6(6) . 1_455 ?
C122 C124 Cd6 177.9(8) . 1_455 ?
C82 O1 Cd1 91.1(8) . . ?
C82 O2 Cd1 89.5(6) . . ?
C85 O3 Cd2 88.0(8) . . ?
C85 O4 Cd2 96.8(10) . . ?
C79 O5 Cd1 102.6(11) . 1_455 ?
C79 O6 Cd1 85.7(10) . 1_455 ?
C80 O7 C75 117.7(7) . . ?
C77 O8 C83 120.5(10) . . ?
C95 O9 Cd5 123.9(9) . 1_655 ?
C95 O10 Cd4 140.5(8) . 1_655 ?
C98 O11 Cd2 95.6(8) . . ?
C98 O12 Cd2 88.3(9) . . ?
C92 O13 Cd4 96.8(8) . . ?
C92 O14 Cd4 84.9(12) . . ?
C93 O15 C88 114.1(11) . . ?
C90 O16 C96 118.5(9) . . ?
C108 O17 Cd3 88.8(6) . . ?
C108 O18 Cd3 90.1(5) . . ?
C111 O19 Cd4 97.0(7) . . ?
C111 O20 Cd5 136.3(8) . . ?
C111 O20 Cd4 88.3(7) . . ?
Cd5 O20 Cd4 115.4(3) . . ?
C105 O22 Cd3 111.0(11) . 1_455 ?
C103 O23 C106 118.5(7) . . ?
C101 O24 C109 117.7(11) . . ?
C121 O25 Cd5 86.1(8) . . ?
C121 O26 Cd5 95.3(9) . . ?
C124 O27 Cd6 95.0(7) . 1_455 ?
C124 O28 Cd6 91.9(8) . 1_455 ?
C118 O29 Cd6 91.4(6) . . ?
C118 O30 Cd6 90.8(6) . . ?
C114 O31 C119 123.2(10) . . ?
C116 O32 C122 124.0(10) . . ?
Cd1 O1W H1WA 109.2 . . ?
Cd1 O1W H1WB 105.3 . . ?
H1WA O1W H1WB 108.2 . . ?
Cd2 O2W H2WA 109.4 . . ?
Cd2 O2W H2WB 112.5 . . ?
H2WA O2W H2WB 109.4 . . ?
Cd3 O3W H3WA 109.6 . . ?
Cd3 O3W H3WB 138.3 . . ?
H3WA O3W H3WB 109.1 . . ?
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 O5 2.214(12) 1_655 ?
Cd1 O1W 2.326(10) . ?
Cd1 N2 2.332(8) . ?
Cd1 N1 2.377(9) . ?
Cd1 O1 2.408(10) . ?
Cd1 O2 2.430(9) . ?
Cd1 O6 2.615(13) 1_655 ?
Cd1 C82 2.735(10) . ?
Cd2 O2W 2.287(8) . ?
Cd2 N3 2.329(7) . ?
Cd2 N4 2.354(8) . ?
Cd2 O11 2.362(10) . ?
Cd2 O4 2.367(9) . ?
Cd2 O12 2.492(13) . ?
Cd2 O3 2.501(9) . ?
Cd3 O22 2.224(9) 1_655 ?
Cd3 O3W 2.288(11) . ?
Cd3 N5 2.306(9) . ?
Cd3 N6 2.363(9) . ?
Cd3 O18 2.379(6) . ?
Cd3 O17 2.408(8) . ?
Cd3 C108 2.679(9) . ?
Cd4 O13 2.286(9) . ?
Cd4 O10 2.300(9) 1_455 ?
Cd4 N7 2.355(7) . ?
Cd4 O19 2.358(9) . ?
Cd4 N8 2.396(8) . ?
Cd4 O14 2.520(14) . ?
Cd4 O20 2.547(9) . ?
Cd4 C92 2.701(17) . ?
Cd5 O9 2.210(8) 1_455 ?
Cd5 O20 2.249(8) . ?
Cd5 O26 2.289(11) . ?
Cd5 N10 2.298(8) . ?
Cd5 N9 2.352(10) . ?
Cd5 O25 2.468(11) . ?
Cd5 C121 2.684(15) . ?
Cd6 N12 2.274(9) . ?
Cd6 O29 2.334(8) . ?
Cd6 N11 2.341(9) . ?
Cd6 O27 2.343(10) 1_655 ?
Cd6 O30 2.355(8) . ?
Cd6 O28 2.362(10) 1_655 ?
Cd6 C118 2.680(8) . ?
Cd6 C124 2.710(11) 1_655 ?
N1 C1 1.309(14) . ?
N1 C12 1.345(13) . ?
N2 C10 1.337(13) . ?
N2 C11 1.354(12) . ?
N3 C13 1.297(12) . ?
N3 C24 1.402(11) . ?
N4 C23 1.355(11) . ?
N4 C22 1.371(11) . ?
N5 C25 1.315(15) . ?
N5 C36 1.389(13) . ?
N6 C35 1.362(16) . ?
N6 C34 1.375(17) . ?
N7 C48 1.347(11) . ?
N7 C37 1.348(12) . ?
N8 C47 1.310(12) . ?
N8 C46 1.351(12) . ?
N9 C49 1.356(15) . ?
N9 C60 1.361(14) . ?
N10 C58 1.347(13) . ?
N10 C59 1.350(14) . ?
N11 C61 1.315(16) . ?
N11 C72 1.367(14) . ?
N12 C70 1.348(18) . ?
N12 C71 1.375(15) . ?
C1 C2 1.43(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.30(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.469(17) . ?
C3 H3A 0.9300 . ?
C4 C5 1.338(18) . ?
C4 C12 1.417(16) . ?
C5 C6 1.352(18) . ?
C5 H5A 0.9300 . ?
C6 C7 1.471(16) . ?
C6 H6A 0.9300 . ?
C7 C8 1.390(15) . ?
C7 C11 1.422(13) . ?
C8 C9 1.311(16) . ?
C8 H8A 0.9300 . ?
C9 C10 1.382(15) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.442(13) . ?
C13 C14 1.415(13) . ?
C13 H13A 0.9300 . ?
C14 C15 1.349(16) . ?
C14 H14A 0.9300 . ?
C15 C16 1.446(14) . ?
C15 H15A 0.9300 . ?
C16 C24 1.414(11) . ?
C16 C17 1.427(14) . ?
C17 C18 1.352(17) . ?
C17 H17A 0.9300 . ?
C18 C19 1.422(15) . ?
C18 H18A 0.9300 . ?
C19 C23 1.417(13) . ?
C19 C20 1.448(14) . ?
C20 C21 1.357(17) . ?
C20 H20A 0.9300 . ?
C21 C22 1.369(16) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.417(12) . ?
C25 C26 1.404(17) . ?
C25 H25A 0.9300 . ?
C26 C27 1.34(2) . ?
C26 H26A 0.9300 . ?
C27 C28 1.43(2) . ?
C27 H27A 0.9300 . ?
C28 C36 1.319(18) . ?
C28 C29 1.38(2) . ?
C29 C30 1.25(2) . ?
C29 H29A 0.9300 . ?
C30 C31 1.48(2) . ?
C30 H30A 0.9300 . ?
C31 C35 1.441(17) . ?
C31 C32 1.50(3) . ?
C32 C33 1.33(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.41(2) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.455(16) . ?
C37 C38 1.384(17) . ?
C37 H37A 0.9300 . ?
C38 C39 1.401(19) . ?
C38 H38A 0.9300 . ?
C39 C40 1.412(15) . ?
C39 H39A 0.9300 . ?
C40 C41 1.375(15) . ?
C40 C48 1.435(13) . ?
C41 C42 1.309(18) . ?
C41 H41A 0.9300 . ?
C42 C43 1.452(16) . ?
C42 H42A 0.9300 . ?
C43 C44 1.379(17) . ?
C43 C47 1.424(12) . ?
C44 C45 1.389(18) . ?
C44 H44A 0.9300 . ?
C45 C46 1.379(15) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C48 1.424(12) . ?
C49 C50 1.40(2) . ?
C49 H49A 0.9300 . ?
C50 C51 1.346(19) . ?
C50 H50A 0.9300 . ?
C51 C52 1.436(15) . ?
C51 H51A 0.9300 . ?
C52 C53 1.333(18) . ?
C52 C60 1.404(18) . ?
C53 C54 1.348(18) . ?
C53 H53A 0.9300 . ?
C54 C55 1.381(18) . ?
C54 H54A 0.9300 . ?
C55 C56 1.411(17) . ?
C55 C59 1.419(13) . ?
C56 C57 1.33(2) . ?
C56 H56A 0.9300 . ?
C57 C58 1.420(16) . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9300 . ?
C59 C60 1.437(15) . ?
C61 C62 1.334(19) . ?
C61 H61A 0.9300 . ?
C62 C63 1.34(2) . ?
C62 H62A 0.9300 . ?
C63 C64 1.43(2) . ?
C63 H63A 0.9300 . ?
C64 C72 1.384(16) . ?
C64 C65 1.432(18) . ?
C65 C66 1.31(2) . ?
C65 H65A 0.9300 . ?
C66 C67 1.51(2) . ?
C66 H66A 0.9300 . ?
C67 C68 1.27(2) . ?
C67 C71 1.462(15) . ?
C68 C69 1.42(2) . ?
C68 H68A 0.9300 . ?
C69 C70 1.40(2) . ?
C69 H69A 0.9300 . ?
C70 H70A 0.9300 . ?
C71 C72 1.386(17) . ?
C73 C78 1.409(19) . ?
C73 C74 1.420(16) . ?
C73 C79 1.495(19) . ?
C74 C75 1.357(14) . ?
C74 H74A 0.9300 . ?
C75 O7 1.377(12) . ?
C75 C76 1.382(14) . ?
C76 C77 1.403(16) . ?
C76 H76A 0.9300 . ?
C77 C78 1.307(19) . ?
C77 O8 1.351(14) . ?
C78 H78A 0.9300 . ?
C79 O6 1.130(19) . ?
C79 O5 1.250(19) . ?
C80 O7 1.372(12) . ?
C80 C82 1.547(15) . ?
C80 C81 1.549(13) . ?
C80 H80A 0.9800 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 O1 1.250(13) . ?
C82 O2 1.279(14) . ?
C83 O8 1.366(18) . ?
C83 C84 1.514(18) . ?
C83 C85 1.582(15) . ?
C83 H83A 0.9800 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 O4 1.170(18) . ?
C85 O3 1.263(18) . ?
C86 C91 1.374(15) . ?
C86 C87 1.398(19) . ?
C86 C92 1.55(2) . ?
C87 C88 1.43(2) . ?
C87 H87A 0.9300 . ?
C88 C89 1.401(17) . ?
C88 O15 1.503(18) . ?
C89 C90 1.416(16) . ?
C89 H89A 0.9300 . ?
C90 O16 1.325(13) . ?
C90 C91 1.414(16) . ?
C91 H91A 0.9300 . ?
C92 O13 1.19(2) . ?
C92 O14 1.218(18) . ?
C93 O15 1.374(17) . ?
C93 C94 1.43(2) . ?
C93 C95 1.560(17) . ?
C93 H93A 0.9800 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 O10 1.235(18) . ?
C95 O9 1.322(19) . ?
C96 O16 1.401(13) . ?
C96 C98 1.533(16) . ?
C96 C97 1.56(2) . ?
C96 H96A 0.9800 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 O11 1.226(16) . ?
C98 O12 1.273(15) . ?
C99 C104 1.357(17) . ?
C99 C100 1.377(17) . ?
C99 C105 1.51(2) . ?
C100 C101 1.360(14) . ?
C100 H10B 0.9300 . ?
C101 O24 1.378(14) . ?
C101 C102 1.420(13) . ?
C102 C103 1.367(14) . ?
C102 H10C 0.9300 . ?
C103 O23 1.361(13) . ?
C103 C104 1.365(13) . ?
C104 H10D 0.9300 . ?
C105 O22 1.20(2) . ?
C105 O21 1.23(2) . ?
C106 O23 1.441(11) . ?
C106 C108 1.506(13) . ?
C106 C107 1.541(13) . ?
C106 H10E 0.9800 . ?
C107 H10F 0.9600 . ?
C107 H10G 0.9600 . ?
C107 H10H 0.9600 . ?
C108 O17 1.226(11) . ?
C108 O18 1.229(11) . ?
C109 O24 1.433(13) . ?
C109 C110 1.54(2) . ?
C109 C111 1.556(16) . ?
C109 H10I 0.9800 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 O20 1.214(13) . ?
C111 O19 1.229(13) . ?
C112 C113 1.343(15) . ?
C112 C117 1.442(14) . ?
C112 C118 1.539(12) . ?
C113 C114 1.396(14) . ?
C113 H11D 0.9300 . ?
C114 O31 1.364(15) . ?
C114 C115 1.365(15) . ?
C115 C116 1.354(17) . ?
C115 H11E 0.9300 . ?
C116 C117 1.386(15) . ?
C116 O32 1.388(13) . ?
C117 H117 0.9300 . ?
C118 O30 1.249(13) . ?
C118 O29 1.261(13) . ?
C119 O31 1.437(17) . ?
C119 C121 1.51(2) . ?
C119 C120 1.52(3) . ?
C119 H11H 0.9800 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C121 O26 1.206(14) . ?
C121 O25 1.233(17) . ?
C122 O32 1.395(17) . ?
C122 C123 1.40(3) . ?
C122 C124 1.514(17) . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9600 . ?
C123 H12F 0.9600 . ?
C123 H12G 0.9600 . ?
C124 O27 1.170(15) . ?
C124 O28 1.250(13) . ?
C124 Cd6 2.710(11) 1_455 ?
O5 Cd1 2.214(12) 1_455 ?
O6 Cd1 2.615(13) 1_455 ?
O9 Cd5 2.210(8) 1_655 ?
O10 Cd4 2.300(9) 1_655 ?
O22 Cd3 2.224(9) 1_455 ?
O27 Cd6 2.343(10) 1_455 ?
O28 Cd6 2.362(10) 1_455 ?
O1W H1WA 0.8198 . ?
O1W H1WB 0.8271 . ?
O2W H2WA 0.8200 . ?
O2W H2WB 0.8235 . ?
O3W H3WA 0.8200 . ?
O3W H3WB 0.8245 . ?
