#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:09:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230390 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/74/7057476.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_7057476
loop_
_publ_author_name
'Bai, Dong'
'Gao, Zhongzheng'
'Tao, Zhu'
'Xiao, Xin'
'Prior, Timothy J.'
'Wei, Gang'
'Liu, Qingyun'
'Redshaw, Carl'
_publ_section_title
;
 A study of the interaction between inverted cucurbit[6]uril and symmetric
 viologens
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11085
_journal_paper_doi               10.1039/C8NJ01589A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety
;
 2(C36 H36 N24 O12), 2(C11 H17 N), 2(Cd Cl4), 19(O) [+ solvent] 
;
_chemical_formula_sum            'C94 H106 Cd2 Cl8 N50 O43'
_chemical_formula_weight         3132.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-02-12 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.814(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.0853(19)
_cell_length_b                   24.898(2)
_cell_length_c                   24.780(3)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      0.77
_cell_volume                     13223(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            86705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         2.060
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.252
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             6384
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.469
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         15260
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1153P)²+38.4399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10243
_reflns_number_total             15260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj01589a2.cif
_cod_data_source_block           HV
_cod_depositor_comments
'Adding full bibliography for 7057475--7057477.cif.'
_cod_database_code               7057476
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.31086(15) 0.52552(13) 0.59816(15) 0.0538(8) Uani 1 1 d . . . . .
O2 O 0.12472(16) 0.37716(14) 0.65090(16) 0.0603(9) Uani 1 1 d . . . . .
O3 O 0.23101(16) 0.64038(13) 0.62161(15) 0.0563(8) Uani 1 1 d . . . . .
O4 O 0.04716(16) 0.49148(13) 0.67540(15) 0.0574(8) Uani 1 1 d . . . . .
O5 O 0.27586(19) 0.69570(15) 0.75767(18) 0.0727(10) Uani 1 1 d . . . . .
O6 O 0.09596(17) 0.55299(15) 0.82091(16) 0.0629(9) Uani 1 1 d . . . . .
O7 O 0.39298(18) 0.63510(15) 0.86468(17) 0.0682(10) Uani 1 1 d . . . . .
O8 O 0.42223(14) 0.46864(13) 0.72124(14) 0.0512(7) Uani 1 1 d . . . . .
O9 O 0.21542(15) 0.49985(14) 0.93907(14) 0.0553(8) Uani 1 1 d . . . . .
O10 O 0.24751(17) 0.31848(13) 0.76463(15) 0.0590(8) Uani 1 1 d . . . . .
O11 O 0.33683(18) 0.35703(13) 0.94926(14) 0.0603(9) Uani 1 1 d . . . . .
O12 O 0.53203(13) 0.48720(14) 0.90775(14) 0.0553(8) Uani 1 1 d . . . . .
N25 N 0.28093(16) 0.43708(14) 0.59585(15) 0.0446(8) Uani 1 1 d . . . . .
N26 N 0.20892(16) 0.38026(14) 0.62230(15) 0.0429(8) Uani 1 1 d . . . . .
N27 N 0.13372(16) 0.44113(14) 0.58719(16) 0.0445(8) Uani 1 1 d . . . . .
N28 N 0.20772(16) 0.49999(14) 0.56738(15) 0.0431(8) Uani 1 1 d . . . . .
N29 N 0.15319(17) 0.57747(15) 0.58251(15) 0.0454(8) Uani 1 1 d . . . . .
N30 N 0.14100(18) 0.63993(14) 0.64135(17) 0.0490(8) Uani 1 1 d . . . . .
N31 N 0.07800(18) 0.51925(15) 0.60172(18) 0.0510(9) Uani 1 1 d . . . . .
N32 N 0.06936(17) 0.58021(15) 0.66377(16) 0.0464(8) Uani 1 1 d . . . . .
N33 N 0.10116(18) 0.62132(15) 0.75953(16) 0.0498(9) Uani 1 1 d . . . . .
N34 N 0.16305(19) 0.62519(16) 0.85289(16) 0.0517(9) Uani 1 1 d . . . . .
N35 N 0.1711(2) 0.68255(15) 0.73565(17) 0.0532(9) Uani 1 1 d . . . . .
N36 N 0.2335(2) 0.68446(16) 0.82794(18) 0.0573(10) Uani 1 1 d . . . . .
N37 N 0.31748(18) 0.64033(14) 0.90448(17) 0.0519(9) Uani 1 1 d . . . . .
N38 N 0.39026(17) 0.57746(14) 0.93573(15) 0.0440(8) Uani 1 1 d . . . . .
N39 N 0.24706(18) 0.58723(15) 0.93604(16) 0.0503(9) Uani 1 1 d . . . . .
N40 N 0.31866(17) 0.52285(14) 0.96571(15) 0.0437(8) Uani 1 1 d . . . . .
N41 N 0.29147(17) 0.32963(14) 0.69555(15) 0.0459(8) Uani 1 1 d . . . . .
N42 N 0.35269(18) 0.32975(14) 0.78886(15) 0.0465(8) Uani 1 1 d . . . . .
N43 N 0.36160(17) 0.39504(14) 0.67852(15) 0.0437(8) Uani 1 1 d . . . . .
N44 N 0.42805(16) 0.38858(15) 0.76961(15) 0.0440(8) Uani 1 1 d . . . . .
N45 N 0.36425(18) 0.38246(13) 0.87276(15) 0.0453(8) Uani 1 1 d . . . . .
N46 N 0.35535(18) 0.44520(13) 0.93204(15) 0.0449(8) Uani 1 1 d . . . . .
N47 N 0.44763(15) 0.43343(15) 0.85994(15) 0.0435(8) Uani 1 1 d . . . . .
N48 N 0.43650(15) 0.49785(14) 0.91672(15) 0.0421(7) Uani 1 1 d . . . . .
C1 C 0.27057(19) 0.49120(17) 0.58877(16) 0.0406(9) Uani 1 1 d . . . . .
C2 C 0.22333(19) 0.40614(17) 0.57661(17) 0.0410(9) Uani 1 1 d . . . . .
H2 H 0.221403 0.380791 0.545739 0.049 Uiso 1 1 calc R U . . .
C3 C 0.17284(19) 0.45001(16) 0.55432(17) 0.0412(9) Uani 1 1 d . . . . .
H3 H 0.149144 0.446289 0.512506 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1532(2) 0.39759(17) 0.62330(19) 0.0445(9) Uani 1 1 d . . . . .
C5 C 0.1805(2) 0.55138(17) 0.54541(18) 0.0464(10) Uani 1 1 d . . . . .
H5A H 0.148493 0.546503 0.507087 0.056 Uiso 1 1 calc R U . . .
H5B H 0.212430 0.574547 0.541397 0.056 Uiso 1 1 calc R U . . .
C6 C 0.0739(2) 0.46733(19) 0.5742(2) 0.0522(11) Uani 1 1 d . . . . .
H6A H 0.054020 0.471798 0.532487 0.063 Uiso 1 1 calc R U . . .
H6B H 0.047466 0.444123 0.586683 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1804(2) 0.62114(17) 0.61592(18) 0.0451(9) Uani 1 1 d . . . . .
C8 C 0.0899(2) 0.56899(18) 0.57830(19) 0.0466(9) Uani 1 1 d . . . . .
H8 H 0.060145 0.574645 0.538493 0.056 Uiso 1 1 calc R U . . .
C9 C 0.0817(2) 0.61232(18) 0.62072(19) 0.0468(10) Uani 1 1 d . . . . .
H9 H 0.047170 0.636826 0.600798 0.056 Uiso 1 1 calc R U . . .
C10 C 0.06342(19) 0.52662(18) 0.64986(19) 0.0461(9) Uani 1 1 d . . . . .
C11 C 0.1512(3) 0.68952(17) 0.6730(2) 0.0542(11) Uani 1 1 d . . . . .
H11A H 0.112843 0.710202 0.659314 0.065 Uiso 1 1 calc R U . . .
H11B H 0.182665 0.710065 0.664825 0.065 Uiso 1 1 calc R U . . .
C12 C 0.0497(2) 0.6030(2) 0.7082(2) 0.0493(10) Uani 1 1 d . . . . .
H12A H 0.026115 0.576192 0.719798 0.059 Uiso 1 1 calc R U . . .
H12B H 0.022073 0.633099 0.691669 0.059 Uiso 1 1 calc R U . . .
C13 C 0.2315(3) 0.68785(17) 0.7722(2) 0.0552(11) Uani 1 1 d . . . . .
C14 C 0.1287(2) 0.67435(17) 0.7657(2) 0.0501(10) Uani 1 1 d . . . . .
H14 H 0.096806 0.702539 0.756195 0.060 Uiso 1 1 calc R U . . .
C15 C 0.1728(2) 0.67672(18) 0.8304(2) 0.0517(11) Uani 1 1 d . . . . .
H15 H 0.161772 0.706441 0.850653 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1183(2) 0.59490(19) 0.8121(2) 0.0500(10) Uani 1 1 d . . . . .
C17 C 0.2904(3) 0.69053(17) 0.8782(2) 0.0622(13) Uani 1 1 d . . . . .
H17A H 0.320590 0.709801 0.866838 0.075 Uiso 1 1 calc R U . . .
H17B H 0.281788 0.712146 0.906920 0.075 Uiso 1 1 calc R U . . .
C18 C 0.1860(2) 0.6120(2) 0.91426(19) 0.0556(12) Uani 1 1 d . . . . .
H18A H 0.187591 0.644606 0.936149 0.067 Uiso 1 1 calc R U . . .
H18B H 0.156580 0.587835 0.921225 0.067 Uiso 1 1 calc R U . . .
C19 C 0.3695(2) 0.61944(17) 0.89802(19) 0.0474(10) Uani 1 1 d . . . . .
C20 C 0.3051(2) 0.61625(18) 0.95195(19) 0.0502(10) Uani 1 1 d . . . . .
H20 H 0.309370 0.642554 0.982614 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3557(2) 0.57116(16) 0.97402(17) 0.0428(9) Uani 1 1 d . . . . .
H21 H 0.382534 0.576339 1.014902 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2558(2) 0.53306(18) 0.94551(17) 0.0447(9) Uani 1 1 d . . . . .
C23 C 0.4480(2) 0.55048(17) 0.94564(19) 0.0455(9) Uani 1 1 d . . . . .
H23A H 0.470322 0.545690 0.987073 0.055 Uiso 1 1 calc R U . . .
H23B H 0.473625 0.572145 0.930745 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3450(2) 0.47014(16) 0.98062(17) 0.0424(9) Uani 1 1 d . . . . .
H24A H 0.316915 0.447940 0.992043 0.051 Uiso 1 1 calc R U . . .
H24B H 0.384263 0.472628 1.013475 0.051 Uiso 1 1 calc R U . . .
C25 C 0.37529(17) 0.47463(14) 0.89166(15) 0.0341(7) Uani 1 1 d . . . . .
H25 H 0.344185 0.501378 0.870015 0.041 Uiso 1 1 calc R U . . .
C26 C 0.38290(17) 0.43058(14) 0.85129(16) 0.0341(7) Uani 1 1 d . . . . .
H26 H 0.356335 0.437421 0.810647 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3512(2) 0.39105(17) 0.92149(18) 0.0438(9) Uani 1 1 d . . . . .
C28 C 0.47752(18) 0.47444(17) 0.89555(16) 0.0409(9) Uani 1 1 d . . . . .
C29 C 0.3702(2) 0.32907(16) 0.85122(18) 0.0491(10) Uani 1 1 d . . . . .
H29A H 0.412944 0.316811 0.869476 0.059 Uiso 1 1 calc R U . . .
H29B H 0.343585 0.304138 0.861417 0.059 Uiso 1 1 calc R U . . .
C30 C 0.47528(19) 0.4039(2) 0.82434(18) 0.0475(10) Uani 1 1 d . . . . .
H30A H 0.506183 0.426306 0.817355 0.057 Uiso 1 1 calc R U . . .
H30B H 0.496144 0.372071 0.845033 0.057 Uiso 1 1 calc R U . . .
C31 C 0.3960(2) 0.33734(17) 0.75913(18) 0.0456(9) Uani 1 1 d . . . . .
H31 H 0.425437 0.307341 0.766485 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3528(2) 0.34027(16) 0.69452(17) 0.0417(9) Uani 1 1 d . . . . .
H32 H 0.364368 0.313814 0.671003 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2922(2) 0.32584(15) 0.75122(19) 0.0447(9) Uani 1 1 d . . . . .
C34 C 0.40517(18) 0.42273(18) 0.72319(18) 0.0416(9) Uani 1 1 d . . . . .
C35 C 0.2342(2) 0.32809(16) 0.64487(19) 0.0457(9) Uani 1 1 d . . . . .
H35A H 0.203078 0.308510 0.654684 0.055 Uiso 1 1 calc R U . . .
H35B H 0.241656 0.308250 0.614414 0.055 Uiso 1 1 calc R U . . .
C36 C 0.34255(19) 0.41365(18) 0.61872(18) 0.0443(9) Uani 1 1 d . . . . .
H36A H 0.372440 0.440105 0.616527 0.053 Uiso 1 1 calc R U . . .
H36B H 0.343816 0.383552 0.594321 0.053 Uiso 1 1 calc R U . . .
N49A N 0.1686(5) 0.3284(4) 0.8777(5) 0.0620(9) Uiso 0.5 1 d . U P A 1
C73A C 0.1930(5) 0.3095(4) 0.9756(5) 0.0620(9) Uiso 0.5 1 d . U P A 1
H73A H 0.189384 0.317877 1.010769 0.074 Uiso 0.5 1 calc R U P A 1
C74A C 0.1647(6) 0.3407(5) 0.9276(5) 0.0620(9) Uiso 0.5 1 d . U P A 1
H74A H 0.142466 0.371077 0.930362 0.074 Uiso 0.5 1 calc R U P A 1
C75A C 0.2268(6) 0.2655(6) 0.9710(6) 0.0620(9) Uiso 0.5 1 d . U P A 1
N49B N 0.1860(5) 0.3373(4) 0.8828(5) 0.0620(9) Uiso 0.5 1 d . U P A 2
C73B C 0.2236(6) 0.3222(5) 0.9844(5) 0.0620(9) Uiso 0.5 1 d . U P A 2
H73B H 0.229534 0.335148 1.021256 0.074 Uiso 0.5 1 calc R U P A 2
C74B C 0.1958(5) 0.3545(5) 0.9370(5) 0.0620(9) Uiso 0.5 1 d . U P A 2
H74B H 0.183451 0.389004 0.942400 0.074 Uiso 0.5 1 calc R U P A 2
C75B C 0.2435(6) 0.2700(6) 0.9783(6) 0.0620(9) Uiso 0.5 1 d . U P A 2
C76 C 0.2320(4) 0.2541(2) 0.9193(3) 0.0740(17) Uani 1 1 d . . . . .
H76 H 0.254549 0.224411 0.915414 0.089 Uiso 1 1 calc R U . A 1
C77 C 0.2035(3) 0.2869(2) 0.8735(3) 0.0775(17) Uani 1 1 d . . . . .
H77 H 0.208336 0.280529 0.838446 0.093 Uiso 1 1 calc R U . A 1
C78 C 0.1492(3) 0.3701(3) 0.8296(3) 0.0873(19) Uani 1 1 d D . . . .
H78A H 0.112996 0.388802 0.831254 0.105 Uiso 1 1 calc R U . A 1
H78B H 0.135669 0.351146 0.792775 0.105 Uiso 1 1 calc R U . A 1
C79 C 0.1962(3) 0.4123(2) 0.8285(2) 0.0757(16) Uani 1 1 d D . . . .
H79A H 0.211372 0.431325 0.865284 0.091 Uiso 1 1 calc R U . . .
H79B H 0.231573 0.394805 0.823730 0.091 Uiso 1 1 calc R U . . .
C80 C 0.1684(3) 0.4517(3) 0.7803(3) 0.0807(17) Uani 1 1 d D . . . .
H80A H 0.129572 0.464616 0.782201 0.097 Uiso 1 1 calc R U . B 1
H80B H 0.158083 0.432664 0.743738 0.097 Uiso 1 1 calc R U . B 1
C81A C 0.2094(5) 0.5019(5) 0.7791(5) 0.0797(15) Uiso 0.616(10) 1 d D U P C 1
H81A H 0.183174 0.533529 0.767589 0.096 Uiso 0.616(10) 1 calc R U P C 1
H81B H 0.240436 0.508056 0.817621 0.096 Uiso 0.616(10) 1 calc R U P C 1
C82A C 0.2404(6) 0.4926(5) 0.7379(5) 0.0877(16) Uiso 0.616(10) 1 d D U P C 1
H82A H 0.208825 0.487837 0.699354 0.105 Uiso 0.616(10) 1 calc R U P C 1
H82B H 0.264135 0.459467 0.748360 0.105 Uiso 0.616(10) 1 calc R U P C 1
C83A C 0.2833(7) 0.5368(6) 0.7358(8) 0.0941(17) Uiso 0.616(10) 1 d D U P C 1
H83A H 0.301808 0.527960 0.708042 0.141 Uiso 0.616(10) 1 calc R U P C 1
H83B H 0.260104 0.569618 0.724415 0.141 Uiso 0.616(10) 1 calc R U P C 1
H83C H 0.315481 0.541213 0.773481 0.141 Uiso 0.616(10) 1 calc R U P C 1
C81B C 0.2260(7) 0.4764(8) 0.7791(8) 0.0797(15) Uiso 0.384(10) 1 d D U P C 2
H81C H 0.251389 0.448239 0.772172 0.096 Uiso 0.384(10) 1 calc R U P C 2
H81D H 0.249042 0.491164 0.817308 0.096 Uiso 0.384(10) 1 calc R U P C 2
C82B C 0.2183(9) 0.5194(8) 0.7356(8) 0.0877(16) Uiso 0.384(10) 1 d D U P C 2
H82C H 0.187603 0.544875 0.738157 0.105 Uiso 0.384(10) 1 calc R U P C 2
H82D H 0.201675 0.503516 0.697098 0.105 Uiso 0.384(10) 1 calc R U P C 2
C83B C 0.2760(10) 0.5493(9) 0.7416(13) 0.0941(17) Uiso 0.384(10) 1 d D U P C 2
H83D H 0.266505 0.576178 0.711722 0.141 Uiso 0.384(10) 1 calc R U P C 2
H83E H 0.292292 0.566299 0.779013 0.141 Uiso 0.384(10) 1 calc R U P C 2
H83F H 0.306396 0.524848 0.737863 0.141 Uiso 0.384(10) 1 calc R U P C 2
Cd1 Cd 0.42379(2) 0.74975(2) 1.06339(2) 0.04738(12) Uani 1 1 d . . . . .
Cl1A Cl 0.4744(3) 0.7575(2) 1.1722(2) 0.0463(9) Uani 0.70(2) 1 d . . P D 1
Cl1B Cl 0.4852(5) 0.7627(5) 1.1634(4) 0.0463(9) Uani 0.30(2) 1 d . . P D 2
Cl2 Cl 0.31708(5) 0.72408(5) 1.05362(5) 0.0519(3) Uani 1 1 d . . . . .
Cl3 Cl 0.47187(6) 0.67425(5) 1.02956(6) 0.0671(4) Uani 1 1 d . . . . .
Cl4B Cl 0.4228(2) 0.83897(16) 1.0164(2) 0.0591(8) Uani 0.781(14) 1 d . . P D 2
Cl4A Cl 0.4049(6) 0.8271(5) 1.0013(6) 0.0591(8) Uani 0.219(14) 1 d . . P D 1
O2W O 0.000000 0.4392(3) 0.750000 0.115(2) Uiso 1 2 d S . P . .
O1W O 0.0835(3) 0.5276(3) 0.4083(3) 0.1233(19) Uiso 1 1 d . . . . .
O3W O 0.4205(4) 0.5823(4) 0.6518(4) 0.186(3) Uiso 1 1 d . . . . .
O4W O 0.0123(6) 0.3598(5) 0.6728(5) 0.239(5) Uiso 1 1 d . . . . .
O5W O -0.0428(4) 0.0586(3) 0.7992(4) 0.174(3) Uiso 1 1 d . . . . .
O8W O 0.3984(6) 0.2345(5) 0.9574(6) 0.234(5) Uiso 1 1 d . . . . .
O9W O 0.4620(7) 0.1483(6) 1.0385(6) 0.292(7) Uiso 1 1 d . . . . .
O6W O 0.1191(7) 0.2687(5) 0.7056(6) 0.252(5) Uiso 1 1 d . . . . .
O7W O 0.1339(7) 0.1564(6) 0.7862(7) 0.297(7) Uiso 1 1 d . . . . .
O10W O 0.3947(10) 0.3333(8) 1.0655(9) 0.393(10) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 N25 C36 123.2(4) . .
C1 N25 C2 112.6(3) . .
C36 N25 C2 124.2(3) . .
C4 N26 C2 111.5(3) . .
C4 N26 C35 121.5(4) . .
C2 N26 C35 121.7(3) . .
C4 N27 C3 111.6(3) . .
C4 N27 C6 123.7(4) . .
C3 N27 C6 123.4(4) . .
C1 N28 C5 122.7(4) . .
C1 N28 C3 111.8(3) . .
C5 N28 C3 123.3(4) . .
C7 N29 C8 112.7(3) . .
C7 N29 C5 122.0(4) . .
C8 N29 C5 123.9(4) . .
C7 N30 C11 123.0(4) . .
C7 N30 C9 112.3(4) . .
C11 N30 C9 123.0(4) . .
C10 N31 C8 112.5(4) . .
C10 N31 C6 122.4(4) . .
C8 N31 C6 124.7(4) . .
C10 N32 C9 112.4(4) . .
C10 N32 C12 122.7(4) . .
C9 N32 C12 123.1(4) . .
C16 N33 C14 112.0(4) . .
C16 N33 C12 122.1(4) . .
C14 N33 C12 124.1(4) . .
C16 N34 C15 112.7(4) . .
C16 N34 C18 122.0(4) . .
C15 N34 C18 123.8(4) . .
C13 N35 C14 113.2(4) . .
C13 N35 C11 122.6(4) . .
C14 N35 C11 124.0(4) . .
C13 N36 C15 112.5(4) . .
C13 N36 C17 123.0(5) . .
C15 N36 C17 124.5(4) . .
C19 N37 C17 121.9(4) . .
C19 N37 C20 112.7(4) . .
C17 N37 C20 123.1(4) . .
C19 N38 C23 123.1(4) . .
C19 N38 C21 113.0(4) . .
C23 N38 C21 122.6(3) . .
C22 N39 C20 112.6(4) . .
C22 N39 C18 122.9(4) . .
C20 N39 C18 124.5(4) . .
C22 N40 C24 123.5(4) . .
C22 N40 C21 112.8(3) . .
C24 N40 C21 123.6(3) . .
C33 N41 C35 122.3(4) . .
C33 N41 C32 112.5(4) . .
C35 N41 C32 125.0(3) . .
C33 N42 C29 122.6(4) . .
C33 N42 C31 112.6(3) . .
C29 N42 C31 124.8(4) . .
C34 N43 C32 112.7(3) . .
C34 N43 C36 121.0(4) . .
C32 N43 C36 123.7(3) . .
C34 N44 C30 123.2(4) . .
C34 N44 C31 112.6(3) . .
C30 N44 C31 124.0(4) . .
C27 N45 C26 113.0(3) . .
C27 N45 C29 123.2(3) . .
C26 N45 C29 122.8(3) . .
C27 N46 C25 112.6(3) . .
C27 N46 C24 123.9(3) . .
C25 N46 C24 123.4(3) . .
C28 N47 C26 112.6(3) . .
C28 N47 C30 122.6(3) . .
C26 N47 C30 123.4(3) . .
C28 N48 C25 111.8(3) . .
C28 N48 C23 122.7(3) . .
C25 N48 C23 122.6(3) . .
O1 C1 N28 125.9(4) . .
O1 C1 N25 125.5(4) . .
N28 C1 N25 108.5(3) . .
N26 C2 N25 115.3(3) . .
N26 C2 C3 103.5(3) . .
N25 C2 C3 102.7(3) . .
N26 C2 H2 111.6 . .
N25 C2 H2 111.6 . .
C3 C2 H2 111.6 . .
N27 C3 N28 114.7(3) . .
N27 C3 C2 103.8(3) . .
N28 C3 C2 104.2(3) . .
N27 C3 H3 111.2 . .
N28 C3 H3 111.2 . .
C2 C3 H3 111.2 . .
O2 C4 N26 125.8(4) . .
O2 C4 N27 125.4(4) . .
N26 C4 N27 108.7(4) . .
N28 C5 N29 113.0(3) . .
N28 C5 H5A 109.0 . .
N29 C5 H5A 109.0 . .
N28 C5 H5B 109.0 . .
N29 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
N31 C6 N27 114.0(4) . .
N31 C6 H6A 108.8 . .
N27 C6 H6A 108.8 . .
N31 C6 H6B 108.8 . .
N27 C6 H6B 108.8 . .
H6A C6 H6B 107.6 . .
O3 C7 N30 125.8(4) . .
O3 C7 N29 125.8(4) . .
N30 C7 N29 108.4(4) . .
N31 C8 N29 115.9(4) . .
N31 C8 C9 103.6(3) . .
N29 C8 C9 102.8(3) . .
N31 C8 H8 111.3 . .
N29 C8 H8 111.3 . .
C9 C8 H8 111.3 . .
N32 C9 N30 115.1(4) . .
N32 C9 C8 102.7(3) . .
N30 C9 C8 103.4(3) . .
N32 C9 H9 111.7 . .
N30 C9 H9 111.7 . .
C8 C9 H9 111.7 . .
O4 C10 N31 125.5(4) . .
O4 C10 N32 126.1(4) . .
N31 C10 N32 108.4(4) . .
N30 C11 N35 113.8(4) . .
N30 C11 H11A 108.8 . .
N35 C11 H11A 108.8 . .
N30 C11 H11B 108.8 . .
N35 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
N32 C12 N33 113.6(4) . .
N32 C12 H12A 108.8 . .
N33 C12 H12A 108.8 . .
N32 C12 H12B 108.8 . .
N33 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O5 C13 N35 125.8(5) . .
O5 C13 N36 126.2(5) . .
N35 C13 N36 108.0(4) . .
N35 C14 N33 115.4(4) . .
N35 C14 C15 102.5(4) . .
N33 C14 C15 103.7(4) . .
N35 C14 H14 111.5 . .
N33 C14 H14 111.5 . .
C15 C14 H14 111.5 . .
N36 C15 N34 115.3(4) . .
N36 C15 C14 103.8(4) . .
N34 C15 C14 103.2(4) . .
N36 C15 H15 111.3 . .
N34 C15 H15 111.3 . .
C14 C15 H15 111.3 . .
O6 C16 N34 126.3(4) . .
O6 C16 N33 125.8(5) . .
N34 C16 N33 107.9(4) . .
N37 C17 N36 113.7(4) . .
N37 C17 H17A 108.8 . .
N36 C17 H17A 108.8 . .
N37 C17 H17B 108.8 . .
N36 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
N39 C18 N34 114.5(3) . .
N39 C18 H18A 108.6 . .
N34 C18 H18A 108.6 . .
N39 C18 H18B 108.6 . .
N34 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
O7 C19 N38 125.6(4) . .
O7 C19 N37 126.3(4) . .
N38 C19 N37 108.1(4) . .
N37 C20 N39 115.5(4) . .
N37 C20 C21 103.6(3) . .
N39 C20 C21 103.5(3) . .
N37 C20 H20 111.2 . .
N39 C20 H20 111.2 . .
C21 C20 H20 111.2 . .
N40 C21 N38 115.8(3) . .
N40 C21 C20 102.8(3) . .
N38 C21 C20 102.3(3) . .
N40 C21 H21 111.7 . .
N38 C21 H21 111.7 . .
C20 C21 H21 111.7 . .
O9 C22 N39 126.4(4) . .
O9 C22 N40 125.4(4) . .
N39 C22 N40 108.2(4) . .
N38 C23 N48 110.4(3) . .
N38 C23 H23A 109.6 . .
N48 C23 H23A 109.6 . .
N38 C23 H23B 109.6 . .
N48 C23 H23B 109.6 . .
H23A C23 H23B 108.1 . .
N40 C24 N46 111.2(3) . .
N40 C24 H24A 109.4 . .
N46 C24 H24A 109.4 . .
N40 C24 H24B 109.4 . .
N46 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
N48 C25 N46 114.8(3) . .
N48 C25 C26 103.7(3) . .
N46 C25 C26 103.4(3) . .
N48 C25 H25 111.5 . .
N46 C25 H25 111.5 . .
C26 C25 H25 111.5 . .
N47 C26 N45 115.2(3) . .
N47 C26 C25 103.5(3) . .
N45 C26 C25 103.3(3) . .
N47 C26 H26 111.4 . .
N45 C26 H26 111.4 . .
C25 C26 H26 111.4 . .
O11 C27 N45 126.1(4) . .
O11 C27 N46 126.4(4) . .
N45 C27 N46 107.5(3) . .
O12 C28 N47 125.7(4) . .
O12 C28 N48 126.1(4) . .
N47 C28 N48 108.2(3) . .
N42 C29 N45 110.7(3) . .
N42 C29 H29A 109.5 . .
N45 C29 H29A 109.5 . .
N42 C29 H29B 109.5 . .
N45 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
N44 C30 N47 110.7(3) . .
N44 C30 H30A 109.5 . .
N47 C30 H30A 109.5 . .
N44 C30 H30B 109.5 . .
N47 C30 H30B 109.5 . .
H30A C30 H30B 108.1 . .
N44 C31 N42 115.1(3) . .
N44 C31 C32 103.6(3) . .
N42 C31 C32 103.3(3) . .
N44 C31 H31 111.4 . .
N42 C31 H31 111.4 . .
C32 C31 H31 111.4 . .
N41 C32 N43 114.3(3) . .
N41 C32 C31 103.4(3) . .
N43 C32 C31 103.0(3) . .
N41 C32 H32 111.8 . .
N43 C32 H32 111.8 . .
C31 C32 H32 111.8 . .
O10 C33 N42 125.7(4) . .
O10 C33 N41 126.3(4) . .
N42 C33 N41 107.9(4) . .
O8 C34 N44 126.0(4) . .
O8 C34 N43 126.2(4) . .
N44 C34 N43 107.7(4) . .
N41 C35 N26 114.7(3) . .
N41 C35 H35A 108.6 . .
N26 C35 H35A 108.6 . .
N41 C35 H35B 108.6 . .
N26 C35 H35B 108.6 . .
H35A C35 H35B 107.6 . .
N25 C36 N43 114.1(3) . .
N25 C36 H36A 108.7 . .
N43 C36 H36A 108.7 . .
N25 C36 H36B 108.7 . .
N43 C36 H36B 108.7 . .
H36A C36 H36B 107.6 . .
C74A N49A C77 120.7(10) . .
C74A N49A C78 118.4(10) . .
C77 N49A C78 118.6(9) . .
C74A C73A C75A 118.9(12) . .
C74A C73A H73A 120.5 . .
C75A C73A H73A 120.5 . .
N49A C74A C73A 120.6(11) . .
N49A C74A H74A 119.7 . .
C73A C74A H74A 119.7 . .
C76 C75A C73A 119.6(12) . .
C76 C75A C75A 118.3(15) . 7_557
C73A C75A C75A 120.7(16) . 7_557
C74B N49B C77 120.7(10) . .
C74B N49B C78 121.9(10) . .
C77 N49B C78 117.1(9) . .
C74B C73B C75B 121.3(12) . .
C74B C73B H73B 119.4 . .
C75B C73B H73B 119.4 . .
N49B C74B C73B 121.3(11) . .
N49B C74B H74B 119.3 . .
C73B C74B H74B 119.3 . .
C73B C75B C75B 123.8(18) . 7_557
C73B C75B C76 114.7(12) . .
C75B C75B C76 119.1(16) 7_557 .
C77 C76 C75A 118.6(8) . .
C77 C76 C75B 122.2(8) . .
C77 C76 H76 120.7 . .
C75A C76 H76 120.7 . .
N49A C77 C76 121.3(7) . .
C76 C77 N49B 119.8(7) . .
N49A C77 H77 119.3 . .
C76 C77 H77 119.3 . .
N49B C78 C79 102.4(6) . .
N49A C78 C79 118.9(6) . .
N49A C78 H78A 107.6 . .
C79 C78 H78A 107.6 . .
N49A C78 H78B 107.6 . .
C79 C78 H78B 107.6 . .
H78A C78 H78B 107.0 . .
C80 C79 C78 111.7(5) . .
C80 C79 H79A 109.3 . .
C78 C79 H79A 109.3 . .
C80 C79 H79B 109.3 . .
C78 C79 H79B 109.3 . .
H79A C79 H79B 107.9 . .
C81B C80 C79 99.6(8) . .
C79 C80 C81A 116.9(7) . .
C79 C80 H80A 108.1 . .
C81A C80 H80A 108.1 . .
C79 C80 H80B 108.1 . .
C81A C80 H80B 108.1 . .
H80A C80 H80B 107.3 . .
C82A C81A C80 109.9(9) . .
C82A C81A H81A 109.7 . .
C80 C81A H81A 109.7 . .
C82A C81A H81B 109.7 . .
C80 C81A H81B 109.7 . .
H81A C81A H81B 108.2 . .
C81A C82A C83A 114.2(11) . .
C81A C82A H82A 108.7 . .
C83A C82A H82A 108.7 . .
C81A C82A H82B 108.7 . .
C83A C82A H82B 108.7 . .
H82A C82A H82B 107.6 . .
C82A C83A H83A 109.5 . .
C82A C83A H83B 109.5 . .
H83A C83A H83B 109.5 . .
C82A C83A H83C 109.5 . .
H83A C83A H83C 109.5 . .
H83B C83A H83C 109.5 . .
C80 C81B C82B 116.8(14) . .
C80 C81B H81C 108.1 . .
C82B C81B H81C 108.1 . .
C80 C81B H81D 108.1 . .
C82B C81B H81D 108.1 . .
H81C C81B H81D 107.3 . .
C81B C82B C83B 115.4(18) . .
C81B C82B H82C 108.4 . .
C83B C82B H82C 108.4 . .
C81B C82B H82D 108.4 . .
C83B C82B H82D 108.4 . .
H82C C82B H82D 107.5 . .
C82B C83B H83D 109.5 . .
C82B C83B H83E 109.5 . .
H83D C83B H83E 109.5 . .
C82B C83B H83F 109.5 . .
H83D C83B H83F 109.5 . .
H83E C83B H83F 109.5 . .
Cl1B Cd1 Cl2 109.0(3) . .
Cl4A Cd1 Cl2 102.0(3) . .
Cl1B Cd1 Cl3 106.7(3) . .
Cl4A Cd1 Cl3 112.9(3) . .
Cl2 Cd1 Cl3 109.03(5) . .
Cl1B Cd1 Cl4B 105.3(3) . .
Cl2 Cd1 Cl4B 110.33(11) . .
Cl3 Cd1 Cl4B 116.29(8) . .
Cl4A Cd1 Cl1A 121.8(4) . .
Cl2 Cd1 Cl1A 100.01(19) . .
Cl3 Cd1 Cl1A 109.39(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.220(5) .
O2 C4 1.222(5) .
O3 C7 1.221(5) .
O4 C10 1.218(5) .
O5 C13 1.221(6) .
O6 C16 1.219(6) .
O7 C19 1.209(6) .
O8 C34 1.216(5) .
O9 C22 1.211(5) .
O10 C33 1.209(5) .
O11 C27 1.213(5) .
O12 C28 1.222(5) .
N25 C1 1.368(5) .
N25 C36 1.444(5) .
N25 C2 1.455(5) .
N26 C4 1.365(5) .
N26 C2 1.445(5) .
N26 C35 1.448(5) .
N27 C4 1.371(6) .
N27 C3 1.440(5) .
N27 C6 1.451(6) .
N28 C1 1.365(5) .
N28 C5 1.440(5) .
N28 C3 1.452(5) .
N29 C7 1.370(6) .
N29 C8 1.442(6) .
N29 C5 1.447(5) .
N30 C7 1.367(6) .
N30 C11 1.435(6) .
N30 C9 1.444(6) .
N31 C10 1.367(6) .
N31 C8 1.436(6) .
N31 C6 1.448(6) .
N32 C10 1.372(6) .
N32 C9 1.444(5) .
N32 C12 1.454(5) .
N33 C16 1.380(6) .
N33 C14 1.449(6) .
N33 C12 1.454(6) .
N34 C16 1.372(6) .
N34 C15 1.450(6) .
N34 C18 1.450(6) .
N35 C13 1.359(7) .
N35 C14 1.447(6) .
N35 C11 1.456(6) .
N36 C13 1.367(7) .
N36 C15 1.438(7) .
N36 C17 1.443(6) .
N37 C19 1.371(6) .
N37 C17 1.440(6) .
N37 C20 1.440(6) .
N38 C19 1.365(5) .
N38 C23 1.429(6) .
N38 C21 1.458(5) .
N39 C22 1.371(6) .
N39 C20 1.443(6) .
N39 C18 1.446(6) .
N40 C22 1.373(6) .
N40 C24 1.436(5) .
N40 C21 1.445(6) .
N41 C33 1.377(6) .
N41 C35 1.447(6) .
N41 C32 1.450(6) .
N42 C33 1.365(6) .
N42 C29 1.445(5) .
N42 C31 1.458(6) .
N43 C34 1.373(5) .
N43 C32 1.455(5) .
N43 C36 1.456(5) .
N44 C34 1.369(6) .
N44 C30 1.441(5) .
N44 C31 1.449(6) .
N45 C27 1.366(5) .
N45 C26 1.440(5) .
N45 C29 1.458(5) .
N46 C27 1.370(5) .
N46 C25 1.447(5) .
N46 C24 1.452(5) .
N47 C28 1.358(5) .
N47 C26 1.430(5) .
N47 C30 1.464(5) .
N48 C28 1.371(5) .
N48 C25 1.437(5) .
N48 C23 1.470(5) .
C2 C3 1.542(6) .
C2 H2 0.9800 .
C3 H3 0.9800 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C8 C9 1.565(6) .
C8 H8 0.9800 .
C9 H9 0.9800 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C14 C15 1.549(6) .
C14 H14 0.9800 .
C15 H15 0.9800 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C20 C21 1.565(6) .
C20 H20 0.9800 .
C21 H21 0.9800 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.538(5) .
C25 H25 0.9800 .
C26 H26 0.9800 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.542(6) .
C31 H31 0.9800 .
C32 H32 0.9800 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
N49A C74A 1.309(15) .
N49A C77 1.337(13) .
N49A C78 1.519(13) .
C73A C74A 1.368(15) .
C73A C75A 1.375(18) .
C73A H73A 0.9300 .
C74A H74A 0.9300 .
C75A C76 1.360(16) .
C75A C75A 1.63(3) 7_557
N49B C74B 1.347(15) .
N49B C77 1.363(13) .
N49B C78 1.515(13) .
C73B C74B 1.369(15) .
C73B C75B 1.406(19) .
C73B H73B 0.9300 .
C74B H74B 0.9300 .
C75B C75B 1.41(3) 7_557
C75B C76 1.441(16) .
C76 C77 1.353(8) .
C76 H76 0.9300 .
C77 H77 0.9300 .
C78 C79 1.519(9) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 C80 1.492(8) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 C81B 1.475(14) .
C80 C81A 1.575(11) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81A C82A 1.467(13) .
C81A H81A 0.9700 .
C81A H81B 0.9700 .
C82A C83A 1.494(14) .
C82A H82A 0.9700 .
C82A H82B 0.9700 .
C83A H83A 0.9600 .
C83A H83B 0.9600 .
C83A H83C 0.9600 .
C81B C82B 1.483(17) .
C81B H81C 0.9700 .
C81B H81D 0.9700 .
C82B C83B 1.484(17) .
C82B H82C 0.9700 .
C82B H82D 0.9700 .
C83B H83D 0.9600 .
C83B H83E 0.9600 .
C83B H83F 0.9600 .
Cd1 Cl1B 2.375(10) .
Cd1 Cl4A 2.401(9) .
Cd1 Cl2 2.4683(12) .
Cd1 Cl3 2.4820(12) .
Cd1 Cl4B 2.504(3) .
Cd1 Cl1A 2.515(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 N28 C1 O1 8.8(6) . .
C3 N28 C1 O1 172.5(4) . .
C5 N28 C1 N25 -168.8(3) . .
C3 N28 C1 N25 -5.2(4) . .
C36 N25 C1 O1 3.4(6) . .
C2 N25 C1 O1 -175.3(4) . .
C36 N25 C1 N28 -178.9(3) . .
C2 N25 C1 N28 2.4(5) . .
C4 N26 C2 N25 120.1(4) . .
C35 N26 C2 N25 -85.2(5) . .
C4 N26 C2 C3 8.8(4) . .
C35 N26 C2 C3 163.5(3) . .
C1 N25 C2 N26 -110.7(4) . .
C36 N25 C2 N26 70.6(5) . .
C1 N25 C2 C3 1.1(4) . .
C36 N25 C2 C3 -177.6(3) . .
C4 N27 C3 N28 -115.1(4) . .
C6 N27 C3 N28 77.6(5) . .
C4 N27 C3 C2 -2.1(4) . .
C6 N27 C3 C2 -169.5(3) . .
C1 N28 C3 N27 118.3(4) . .
C5 N28 C3 N27 -78.1(5) . .
C1 N28 C3 C2 5.6(4) . .
C5 N28 C3 C2 169.2(3) . .
N26 C2 C3 N27 -3.9(4) . .
N25 C2 C3 N27 -124.2(3) . .
N26 C2 C3 N28 116.5(3) . .
N25 C2 C3 N28 -3.8(4) . .
C2 N26 C4 O2 168.1(4) . .
C35 N26 C4 O2 13.4(6) . .
C2 N26 C4 N27 -10.6(4) . .
C35 N26 C4 N27 -165.3(3) . .
C3 N27 C4 O2 -170.9(4) . .
C6 N27 C4 O2 -3.6(7) . .
C3 N27 C4 N26 7.8(5) . .
C6 N27 C4 N26 175.1(4) . .
C1 N28 C5 N29 -110.0(4) . .
C3 N28 C5 N29 88.2(5) . .
C7 N29 C5 N28 107.3(5) . .
C8 N29 C5 N28 -87.6(5) . .
C10 N31 C6 N27 -102.9(5) . .
C8 N31 C6 N27 85.2(6) . .
C4 N27 C6 N31 107.3(5) . .
C3 N27 C6 N31 -86.9(5) . .
C11 N30 C7 O3 7.9(7) . .
C9 N30 C7 O3 173.2(4) . .
C11 N30 C7 N29 -171.5(4) . .
C9 N30 C7 N29 -6.1(5) . .
C8 N29 C7 O3 -172.0(4) . .
C5 N29 C7 O3 -5.3(7) . .
C8 N29 C7 N30 7.4(5) . .
C5 N29 C7 N30 174.0(4) . .
C10 N31 C8 N29 112.8(4) . .
C6 N31 C8 N29 -74.6(6) . .
C10 N31 C8 C9 1.0(5) . .
C6 N31 C8 C9 173.7(4) . .
C7 N29 C8 N31 -117.7(4) . .
C5 N29 C8 N31 76.0(5) . .
C7 N29 C8 C9 -5.5(4) . .
C5 N29 C8 C9 -171.8(4) . .
C10 N32 C9 N30 -117.2(4) . .
C12 N32 C9 N30 77.5(5) . .
C10 N32 C9 C8 -5.6(5) . .
C12 N32 C9 C8 -170.9(4) . .
C7 N30 C9 N32 113.8(4) . .
C11 N30 C9 N32 -80.8(5) . .
C7 N30 C9 C8 2.6(4) . .
C11 N30 C9 C8 168.0(4) . .
N31 C8 C9 N32 2.7(4) . .
N29 C8 C9 N32 -118.4(4) . .
N31 C8 C9 N30 122.7(4) . .
N29 C8 C9 N30 1.6(4) . .
C8 N31 C10 O4 174.6(4) . .
C6 N31 C10 O4 1.7(7) . .
C8 N31 C10 N32 -4.6(5) . .
C6 N31 C10 N32 -177.4(4) . .
C9 N32 C10 O4 -172.6(4) . .
C12 N32 C10 O4 -7.2(7) . .
C9 N32 C10 N31 6.6(5) . .
C12 N32 C10 N31 171.9(4) . .
C7 N30 C11 N35 -107.5(5) . .
C9 N30 C11 N35 88.7(5) . .
C13 N35 C11 N30 101.2(5) . .
C14 N35 C11 N30 -84.7(5) . .
C10 N32 C12 N33 111.3(5) . .
C9 N32 C12 N33 -84.9(5) . .
C16 N33 C12 N32 -109.2(5) . .
C14 N33 C12 N32 87.1(5) . .
C14 N35 C13 O5 -179.1(4) . .
C11 N35 C13 O5 -4.5(7) . .
C14 N35 C13 N36 -0.9(5) . .
C11 N35 C13 N36 173.8(4) . .
C15 N36 C13 O5 178.0(4) . .
C17 N36 C13 O5 0.7(7) . .
C15 N36 C13 N35 -0.2(5) . .
C17 N36 C13 N35 -177.5(4) . .
C13 N35 C14 N33 -110.5(4) . .
C11 N35 C14 N33 74.9(5) . .
C13 N35 C14 C15 1.5(5) . .
C11 N35 C14 C15 -173.1(4) . .
C16 N33 C14 N35 117.0(4) . .
C12 N33 C14 N35 -77.9(5) . .
C16 N33 C14 C15 5.8(5) . .
C12 N33 C14 C15 170.9(4) . .
C13 N36 C15 N34 113.1(4) . .
C17 N36 C15 N34 -69.6(6) . .
C13 N36 C15 C14 1.0(5) . .
C17 N36 C15 C14 178.3(4) . .
C16 N34 C15 N36 -115.4(4) . .
C18 N34 C15 N36 78.8(5) . .
C16 N34 C15 C14 -2.9(5) . .
C18 N34 C15 C14 -168.8(4) . .
N35 C14 C15 N36 -1.4(4) . .
N33 C14 C15 N36 119.0(4) . .
N35 C14 C15 N34 -122.1(4) . .
N33 C14 C15 N34 -1.7(4) . .
C15 N34 C16 O6 -171.2(4) . .
C18 N34 C16 O6 -5.0(7) . .
C15 N34 C16 N33 6.6(5) . .
C18 N34 C16 N33 172.7(4) . .
C14 N33 C16 O6 170.0(4) . .
C12 N33 C16 O6 4.6(7) . .
C14 N33 C16 N34 -7.8(5) . .
C12 N33 C16 N34 -173.2(4) . .
C19 N37 C17 N36 105.1(5) . .
C20 N37 C17 N36 -93.7(6) . .
C13 N36 C17 N37 -100.3(5) . .
C15 N36 C17 N37 82.6(6) . .
C22 N39 C18 N34 -101.4(5) . .
C20 N39 C18 N34 80.7(6) . .
C16 N34 C18 N39 103.8(5) . .
C15 N34 C18 N39 -91.6(5) . .
C23 N38 C19 O7 8.1(7) . .
C21 N38 C19 O7 174.8(4) . .
C23 N38 C19 N37 -172.2(4) . .
C21 N38 C19 N37 -5.5(5) . .
C17 N37 C19 O7 -11.0(7) . .
C20 N37 C19 O7 -174.0(4) . .
C17 N37 C19 N38 169.3(4) . .
C20 N37 C19 N38 6.3(5) . .
C19 N37 C20 N39 -116.9(4) . .
C17 N37 C20 N39 80.3(5) . .
C19 N37 C20 C21 -4.5(5) . .
C17 N37 C20 C21 -167.3(4) . .
C22 N39 C20 N37 112.8(4) . .
C18 N39 C20 N37 -69.1(5) . .
C22 N39 C20 C21 0.3(4) . .
C18 N39 C20 C21 178.4(4) . .
C22 N40 C21 N38 -113.8(4) . .
C24 N40 C21 N38 70.1(5) . .
C22 N40 C21 C20 -3.2(4) . .
C24 N40 C21 C20 -179.3(3) . .
C19 N38 C21 N40 113.6(4) . .
C23 N38 C21 N40 -79.6(5) . .
C19 N38 C21 C20 2.6(4) . .
C23 N38 C21 C20 169.4(3) . .
N37 C20 C21 N40 -119.3(3) . .
N39 C20 C21 N40 1.6(4) . .
N37 C20 C21 N38 1.1(4) . .
N39 C20 C21 N38 122.0(3) . .
C20 N39 C22 O9 175.6(4) . .
C18 N39 C22 O9 -2.5(6) . .
C20 N39 C22 N40 -2.3(5) . .
C18 N39 C22 N40 179.6(3) . .
C24 N40 C22 O9 1.7(6) . .
C21 N40 C22 O9 -174.4(4) . .
C24 N40 C22 N39 179.6(3) . .
C21 N40 C22 N39 3.5(4) . .
C19 N38 C23 N48 -105.2(4) . .
C21 N38 C23 N48 89.4(4) . .
C28 N48 C23 N38 149.2(4) . .
C25 N48 C23 N38 -10.2(5) . .
C22 N40 C24 N46 94.1(4) . .
C21 N40 C24 N46 -90.2(5) . .
C27 N46 C24 N40 -148.0(4) . .
C25 N46 C24 N40 36.3(6) . .
C28 N48 C25 N46 113.5(4) . .
C23 N48 C25 N46 -85.1(5) . .
C28 N48 C25 C26 1.5(4) . .
C23 N48 C25 C26 162.9(4) . .
C27 N46 C25 N48 -111.3(4) . .
C24 N46 C25 N48 64.9(5) . .
C27 N46 C25 C26 0.8(4) . .
C24 N46 C25 C26 177.0(4) . .
C28 N47 C26 N45 -116.4(4) . .
C30 N47 C26 N45 76.9(5) . .
C28 N47 C26 C25 -4.4(4) . .
C30 N47 C26 C25 -171.1(4) . .
C27 N45 C26 N47 107.8(4) . .
C29 N45 C26 N47 -61.3(5) . .
C27 N45 C26 C25 -4.2(4) . .
C29 N45 C26 C25 -173.4(4) . .
N48 C25 C26 N47 1.6(4) . .
N46 C25 C26 N47 -118.5(3) . .
N48 C25 C26 N45 122.0(3) . .
N46 C25 C26 N45 1.9(4) . .
C26 N45 C27 O11 -177.1(4) . .
C29 N45 C27 O11 -8.0(7) . .
C26 N45 C27 N46 4.9(5) . .
C29 N45 C27 N46 174.0(4) . .
C25 N46 C27 O11 178.5(4) . .
C24 N46 C27 O11 2.3(7) . .
C25 N46 C27 N45 -3.5(5) . .
C24 N46 C27 N45 -179.6(4) . .
C26 N47 C28 O12 -176.3(4) . .
C30 N47 C28 O12 -9.5(7) . .
C26 N47 C28 N48 5.5(5) . .
C30 N47 C28 N48 172.3(4) . .
C25 N48 C28 O12 177.6(4) . .
C23 N48 C28 O12 16.1(7) . .
C25 N48 C28 N47 -4.2(5) . .
C23 N48 C28 N47 -165.7(4) . .
C33 N42 C29 N45 -83.7(5) . .
C31 N42 C29 N45 93.0(5) . .
C27 N45 C29 N42 151.0(4) . .
C26 N45 C29 N42 -41.0(6) . .
C34 N44 C30 N47 81.4(5) . .
C31 N44 C30 N47 -93.2(5) . .
C28 N47 C30 N44 -144.9(4) . .
C26 N47 C30 N44 20.5(6) . .
C34 N44 C31 N42 -105.2(4) . .
C30 N44 C31 N42 70.0(5) . .
C34 N44 C31 C32 6.8(4) . .
C30 N44 C31 C32 -178.1(3) . .
C33 N42 C31 N44 114.5(4) . .
C29 N42 C31 N44 -62.4(5) . .
C33 N42 C31 C32 2.4(4) . .
C29 N42 C31 C32 -174.6(4) . .
C33 N41 C32 N43 -105.8(4) . .
C35 N41 C32 N43 68.6(5) . .
C33 N41 C32 C31 5.5(4) . .
C35 N41 C32 C31 179.8(4) . .
C34 N43 C32 N41 114.3(4) . .
C36 N43 C32 N41 -83.9(5) . .
C34 N43 C32 C31 2.8(4) . .
C36 N43 C32 C31 164.6(4) . .
N44 C31 C32 N41 -124.8(3) . .
N42 C31 C32 N41 -4.5(4) . .
N44 C31 C32 N43 -5.5(4) . .
N42 C31 C32 N43 114.9(3) . .
C29 N42 C33 O10 -4.4(6) . .
C31 N42 C33 O10 178.6(4) . .
C29 N42 C33 N41 177.9(3) . .
C31 N42 C33 N41 0.9(5) . .
C35 N41 C33 O10 3.6(6) . .
C32 N41 C33 O10 178.2(4) . .
C35 N41 C33 N42 -178.7(3) . .
C32 N41 C33 N42 -4.2(5) . .
C30 N44 C34 O8 2.2(6) . .
C31 N44 C34 O8 177.4(4) . .
C30 N44 C34 N43 179.6(3) . .
C31 N44 C34 N43 -5.3(4) . .
C32 N43 C34 O8 178.6(4) . .
C36 N43 C34 O8 16.2(6) . .
C32 N43 C34 N44 1.2(4) . .
C36 N43 C34 N44 -161.1(3) . .
C33 N41 C35 N26 95.9(5) . .
C32 N41 C35 N26 -78.0(5) . .
C4 N26 C35 N41 -114.5(4) . .
C2 N26 C35 N41 93.4(5) . .
C1 N25 C36 N43 104.6(4) . .
C2 N25 C36 N43 -76.9(5) . .
C34 N43 C36 N25 -106.5(4) . .
C32 N43 C36 N25 93.1(5) . .
C77 N49A C74A C73A -4.3(17) . .
C78 N49A C74A C73A -166.6(10) . .
C75A C73A C74A N49A 1.5(18) . .
C74A C73A C75A C76 0.5(18) . .
C74A C73A C75A C75A 166.9(14) . 7_557
C77 N49B C74B C73B 0.1(17) . .
C78 N49B C74B C73B 173.4(10) . .
C75B C73B C74B N49B 0.5(18) . .
C74B C73B C75B C75B -162.2(14) . 7_557
C74B C73B C75B C76 -0.1(17) . .
C73A C75A C76 C77 0.2(15) . .
C75A C75A C76 C77 -166.5(12) 7_557 .
C73B C75B C76 C77 -0.9(14) . .
C75B C75B C76 C77 162.1(12) 7_557 .
C74A N49A C77 C76 5.1(14) . .
C78 N49A C77 C76 167.5(7) . .
C75A C76 C77 N49A -3.0(12) . .
C75B C76 C77 N49B 1.4(12) . .
C74B N49B C77 C76 -1.0(13) . .
C78 N49B C77 C76 -174.6(7) . .
C74B N49B C78 C79 78.0(10) . .
C77 N49B C78 C79 -108.5(8) . .
C74A N49A C78 C79 84.4(11) . .
C77 N49A C78 C79 -78.4(10) . .
N49B C78 C79 C80 -177.0(6) . .
N49A C78 C79 C80 -177.0(7) . .
C78 C79 C80 C81B -164.6(10) . .
C78 C79 C80 C81A 172.3(7) . .
C79 C80 C81A C82A 98.4(11) . .
C80 C81A C82A C83A -176.9(11) . .
C79 C80 C81B C82B -179.7(17) . .
C80 C81B C82B C83B 170.7(16) . .
