#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117234.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_4117234
loop_
_publ_author_name
'Stephen P. Argent'
'Alex Greenaway'
'Maria del Carmen Gimenez-Lopez'
'William Lewis'
'Harriott Nowell'
'Andrei N. Khlobystov'
'Alexander J. Blake'
'Neil R. Champness'
'Martin Schröder'
_publ_section_title
;
 High-Nuclearity Metal-Organic Nanospheres: A Cd66 Ball
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              55
_journal_page_last               58
_journal_paper_doi               10.1021/ja207845u
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C95 H68 Cd3 Cl N2 O13, C2 H8 N'
_chemical_formula_sum            'C97 H76 Cd3 Cl N3 O13'
_chemical_formula_weight         1864.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4194(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.7832(6)
_cell_length_b                   11.41495(19)
_cell_length_c                   23.7561(4)
_cell_measurement_reflns_used    15418
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.56
_cell_measurement_theta_min      3.79
_cell_volume                     8182.4(3)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_computing_molecular_graphics    ' ?'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22495
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.73
_diffrn_reflns_theta_min         3.80
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.039
_exptl_absorpt_correction_T_max  0.417
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.3100
_exptl_crystal_size_mid          0.2740
_exptl_crystal_size_min          0.0664
_refine_diff_density_max         1.91
_refine_diff_density_min         -0.94
_refine_diff_density_rms         0.12
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.379(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         12955
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1174P)²+14.8465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                12742
_reflns_number_total             12955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207845u_si_001_5.cif
_cod_data_source_block           spa148
_cod_original_cell_volume        8182.4(2)
_cod_database_code               4117234
#BEGIN Tags that were not found in dictionaries:
_nottingham_internal_coll_name   spa148
_nottingham_internal_coll_number 10365
_nottingham_internal_coll_client AG/SPA/NRC/MS
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_time '5 and 20s'
_nottingham_internal_coll_frame_width '1 degree'
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_user   AG/SPA
_nottingham_internal_coll_date   18/04/2011
_nottingham_internal_process_user AG/SPA
_nottingham_internal_process_date 19/04/2011
_nottingham_internal_solution_user AG/SPA
_nottingham_internal_solution_date 19/04/2011
_nottingham_internal_refinement_user AG/SPA
_nottingham_internal_refinement_date 08/08/2011
_nottingham_internal_validation_user AJB
_nottingham_internal_validation_date 10/8/2011
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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'
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
Cd1 Cd 0.045933(12) 0.81761(3) 0.627498(16) 0.01992(11) Uani 1 1 d .
Cd2 Cd 0.058430(14) 1.04601(4) 0.533349(18) 0.02307(12) Uani 1 1 d .
Cd3 Cd 0.026796(14) 0.99289(4) 0.74981(2) 0.02215(11) Uani 1 1 d .
Cl1 Cl 0.04826(6) 1.05276(13) 0.63575(8) 0.0305(3) Uani 1 1 d .
O1X O 0.05686(17) 0.6196(4) 0.6277(3) 0.0354(12) Uani 1 1 d .
C2X C 0.0275(2) 0.5443(6) 0.6211(4) 0.0317(15) Uani 1 1 d .
H2XA H -0.0024 0.5704 0.6131 0.038 Uiso 1 1 calc R
N3X N 0.0347(2) 0.4298(5) 0.6243(3) 0.0329(14) Uani 1 1 d .
C4X C 0.0791(3) 0.3823(8) 0.6396(5) 0.046(2) Uani 1 1 d .
H4XA H 0.1000 0.4453 0.6542 0.069 Uiso 1 1 calc R
H4XB H 0.0874 0.3470 0.6056 0.069 Uiso 1 1 calc R
H4XC H 0.0801 0.3224 0.6694 0.069 Uiso 1 1 calc R
C5X C -0.0018(3) 0.3464(8) 0.6136(5) 0.046(2) Uani 1 1 d .
H5XA H -0.0299 0.3888 0.6034 0.069 Uiso 1 1 calc R
H5XB H -0.0016 0.2998 0.6483 0.069 Uiso 1 1 calc R
H5XC H 0.0017 0.2944 0.5820 0.069 Uiso 1 1 calc R
N1Y N 0.00967(19) 0.8668(5) 0.8196(3) 0.0284(12) Uani 1 1 d .
H1YA H 0.0323 0.8744 0.8518 0.034 Uiso 1 1 calc R
C2Y C -0.0316(3) 0.9037(8) 0.8370(4) 0.0411(18) Uani 1 1 d .
H2YA H -0.0354 0.8592 0.8710 0.062 Uiso 1 1 calc R
H2YB H -0.0568 0.8888 0.8056 0.062 Uiso 1 1 calc R
H2YC H -0.0300 0.9875 0.8461 0.062 Uiso 1 1 calc R
C3Y C 0.0075(2) 0.7424(6) 0.8039(4) 0.0327(15) Uani 1 1 d .
H3YA H 0.0065 0.6949 0.8380 0.049 Uiso 1 1 calc R
H3YB H 0.0338 0.7213 0.7887 0.049 Uiso 1 1 calc R
H3YC H -0.0192 0.7279 0.7747 0.049 Uiso 1 1 calc R
N1Z N 0.0939(2) 0.8598(5) 0.4234(3) 0.0322(13) Uani 1 1 d .
H1ZA H 0.0686 0.8722 0.3960 0.039 Uiso 1 1 calc R
H1ZB H 0.0950 0.9164 0.4512 0.039 Uiso 1 1 calc R
C2Z C 0.1328(3) 0.8713(8) 0.3967(4) 0.0439(19) Uani 1 1 d .
H2ZA H 0.1333 0.9498 0.3801 0.066 Uiso 1 1 calc R
H2ZB H 0.1314 0.8125 0.3664 0.066 Uiso 1 1 calc R
H2ZC H 0.1598 0.8594 0.4259 0.066 Uiso 1 1 calc R
C3Z C 0.0912(3) 0.7421(7) 0.4499(4) 0.0364(17) Uani 1 1 d .
H3ZA H 0.0675 0.7421 0.4719 0.055 Uiso 1 1 calc R
H3ZB H 0.1195 0.7242 0.4755 0.055 Uiso 1 1 calc R
H3ZC H 0.0850 0.6826 0.4196 0.055 Uiso 1 1 calc R
C11A C 0.3173(2) 0.8666(6) 0.7746(3) 0.0208(12) Uani 1 1 d .
C12A C 0.3460(2) 0.9316(6) 0.8157(3) 0.0210(12) Uani 1 1 d .
H12A H 0.3653 0.8921 0.8460 0.025 Uiso 1 1 calc R
C13A C 0.3470(2) 1.0545(5) 0.8131(3) 0.0187(12) Uani 1 1 d .
C14A C 0.3185(2) 1.1108(6) 0.7684(3) 0.0202(12) Uani 1 1 d .
H14A H 0.3187 1.1939 0.7662 0.024 Uiso 1 1 calc R
C15A C 0.2896(2) 1.0470(6) 0.7270(3) 0.0208(12) Uani 1 1 d .
C16A C 0.28942(19) 0.9257(6) 0.7301(3) 0.0194(12) Uani 1 1 d .
H16A H 0.2701 0.8821 0.7016 0.023 Uiso 1 1 calc R
C21A C 0.3179(2) 0.7363(6) 0.7796(3) 0.0208(12) Uani 1 1 d .
C22A C 0.2792(2) 0.6698(5) 0.7797(3) 0.0214(12) Uani 1 1 d .
C23A C 0.2827(2) 0.5485(6) 0.7850(3) 0.0265(14) Uani 1 1 d .
H23A H 0.2567 0.5033 0.7845 0.032 Uiso 1 1 calc R
C24A C 0.3230(3) 0.4927(6) 0.7908(4) 0.0313(16) Uani 1 1 d .
H24A H 0.3249 0.4100 0.7952 0.038 Uiso 1 1 calc R
C25A C 0.3611(2) 0.5591(7) 0.7902(3) 0.0323(16) Uani 1 1 d .
H25A H 0.3890 0.5213 0.7934 0.039 Uiso 1 1 calc R
C26A C 0.3583(2) 0.6787(6) 0.7850(3) 0.0261(14) Uani 1 1 d .
H26A H 0.3845 0.7229 0.7851 0.031 Uiso 1 1 calc R
C31A C 0.2349(2) 0.7260(5) 0.7738(3) 0.0186(11) Uani 1 1 d .
C32A C 0.2282(2) 0.8242(5) 0.8063(3) 0.0214(13) Uani 1 1 d .
H32A H 0.2521 0.8550 0.8339 0.026 Uiso 1 1 calc R
C33A C 0.1867(2) 0.8768(6) 0.7985(3) 0.0207(12) Uani 1 1 d .
H33A H 0.1824 0.9435 0.8207 0.025 Uiso 1 1 calc R
C34A C 0.1512(2) 0.8322(6) 0.7580(3) 0.0222(13) Uani 1 1 d .
C35A C 0.1573(2) 0.7323(6) 0.7267(3) 0.0242(13) Uani 1 1 d .
H35A H 0.1332 0.7002 0.6999 0.029 Uiso 1 1 calc R
C36A C 0.1990(2) 0.6799(5) 0.7348(3) 0.0227(13) Uani 1 1 d .
H36A H 0.2031 0.6118 0.7135 0.027 Uiso 1 1 calc R
C37A C 0.1068(2) 0.8875(6) 0.7518(3) 0.0228(12) Uani 1 1 d .
O38A O 0.10218(16) 0.9820(4) 0.7770(3) 0.0309(11) Uani 1 1 d .
O39A O 0.07284(15) 0.8338(4) 0.7226(2) 0.0250(9) Uani 1 1 d .
C41A C 0.3761(2) 1.1224(6) 0.8596(3) 0.0211(12) Uani 1 1 d .
C42A C 0.4204(2) 1.0902(6) 0.8833(3) 0.0227(12) Uani 1 1 d .
C43A C 0.4429(2) 1.1515(7) 0.9312(3) 0.0266(13) Uani 1 1 d .
H43A H 0.4723 1.1285 0.9480 0.032 Uiso 1 1 calc R
C44A C 0.4241(2) 1.2445(6) 0.9554(3) 0.0301(15) Uani 1 1 d .
H44A H 0.4401 1.2838 0.9882 0.036 Uiso 1 1 calc R
C45A C 0.3813(2) 1.2789(6) 0.9305(3) 0.0275(14) Uani 1 1 d .
H45A H 0.3681 1.3439 0.9457 0.033 Uiso 1 1 calc R
C46A C 0.3578(2) 1.2184(6) 0.8835(3) 0.0248(13) Uani 1 1 d .
H46A H 0.3285 1.2426 0.8670 0.030 Uiso 1 1 calc R
C51A C 0.4432(2) 0.9925(6) 0.8597(3) 0.0233(13) Uani 1 1 d .
C52A C 0.4449(2) 0.9880(6) 0.8008(3) 0.0236(13) Uani 1 1 d .
H52A H 0.4315 1.0482 0.7756 0.028 Uiso 1 1 calc R
C53A C 0.4661(2) 0.8952(6) 0.7798(3) 0.0228(13) Uani 1 1 d .
H53A H 0.4677 0.8931 0.7403 0.027 Uiso 1 1 calc R
C54A C 0.4852(2) 0.8050(6) 0.8161(3) 0.0258(14) Uani 1 1 d .
C55A C 0.4839(2) 0.8108(6) 0.8745(3) 0.0274(14) Uani 1 1 d .
H55A H 0.4971 0.7507 0.8998 0.033 Uiso 1 1 calc R
C56A C 0.4630(2) 0.9050(6) 0.8955(3) 0.0258(13) Uani 1 1 d .
H56A H 0.4625 0.9088 0.9353 0.031 Uiso 1 1 calc R
C57A C 0.5059(2) 0.7004(6) 0.7939(3) 0.0260(14) Uani 1 1 d .
O58A O 0.49826(19) 0.6804(4) 0.7410(2) 0.0319(11) Uani 1 1 d .
O59A O 0.52805(17) 0.6307(4) 0.8292(2) 0.0335(11) Uani 1 1 d .
C61A C 0.2570(2) 1.1087(5) 0.6811(3) 0.0201(12) Uani 1 1 d .
C62A C 0.2698(2) 1.1971(6) 0.6468(3) 0.0213(12) Uani 1 1 d .
C63A C 0.2373(2) 1.2553(6) 0.6074(3) 0.0260(13) Uani 1 1 d .
H63A H 0.2458 1.3147 0.5837 0.031 Uiso 1 1 calc R
C64A C 0.1928(2) 1.2279(6) 0.6023(3) 0.0270(14) Uani 1 1 d .
H64A H 0.1710 1.2689 0.5755 0.032 Uiso 1 1 calc R
C65A C 0.1800(2) 1.1397(6) 0.6366(3) 0.0227(13) Uani 1 1 d .
H65A H 0.1496 1.1204 0.6336 0.027 Uiso 1 1 calc R
C66A C 0.2124(2) 1.0812(6) 0.6749(3) 0.0216(12) Uani 1 1 d .
H66A H 0.2039 1.0203 0.6977 0.026 Uiso 1 1 calc R
C71A C 0.3172(2) 1.2306(6) 0.6511(3) 0.0225(13) Uani 1 1 d .
C72A C 0.3493(2) 1.1490(6) 0.6430(3) 0.0256(13) Uani 1 1 d .
H72A H 0.3410 1.0699 0.6342 0.031 Uiso 1 1 calc R
C73A C 0.3932(2) 1.1826(6) 0.6478(3) 0.0239(13) Uani 1 1 d .
H73A H 0.4145 1.1261 0.6419 0.029 Uiso 1 1 calc R
C74A C 0.4066(2) 1.2972(6) 0.6610(3) 0.0216(12) Uani 1 1 d .
C75A C 0.3743(2) 1.3791(6) 0.6698(3) 0.0237(13) Uani 1 1 d .
H75A H 0.3827 1.4574 0.6801 0.028 Uiso 1 1 calc R
C76A C 0.3305(2) 1.3462(6) 0.6635(3) 0.0232(12) Uani 1 1 d .
H76A H 0.3090 1.4034 0.6676 0.028 Uiso 1 1 calc R
C77A C 0.4542(2) 1.3359(6) 0.6667(3) 0.0226(12) Uani 1 1 d .
O78A O 0.47984(14) 1.2703(4) 0.6452(2) 0.0253(9) Uani 1 1 d .
O79A O 0.46451(15) 1.4303(4) 0.6924(2) 0.0268(10) Uani 1 1 d .
C11B C -0.2252(2) 0.8694(6) 0.4628(3) 0.0208(12) Uani 1 1 d .
C12B C -0.1985(2) 0.9309(6) 0.5078(3) 0.0199(12) Uani 1 1 d .
H12B H -0.1788 0.8888 0.5366 0.024 Uiso 1 1 calc R
C13B C -0.2004(2) 1.0531(5) 0.5111(3) 0.0186(12) Uani 1 1 d .
C14B C -0.2303(2) 1.1131(6) 0.4683(3) 0.0199(12) Uani 1 1 d .
H14B H -0.2321 1.1961 0.4701 0.024 Uiso 1 1 calc R
C15B C -0.2571(2) 1.0541(6) 0.4239(3) 0.0202(12) Uani 1 1 d .
C16B C -0.2538(2) 0.9326(6) 0.4214(3) 0.0217(12) Uani 1 1 d .
H16B H -0.2718 0.8918 0.3904 0.026 Uiso 1 1 calc R
C21B C -0.2239(2) 0.7398(6) 0.4575(3) 0.0213(12) Uani 1 1 d .
C22B C -0.1853(2) 0.6756(5) 0.4566(3) 0.0210(12) Uani 1 1 d .
C23B C -0.1880(3) 0.5545(6) 0.4491(3) 0.0258(14) Uani 1 1 d .
H23B H -0.1619 0.5111 0.4476 0.031 Uiso 1 1 calc R
C24B C -0.2284(3) 0.4961(6) 0.4438(3) 0.0315(16) Uani 1 1 d .
H24B H -0.2299 0.4136 0.4385 0.038 Uiso 1 1 calc R
C25B C -0.2663(3) 0.5602(7) 0.4464(3) 0.0319(16) Uani 1 1 d .
H25B H -0.2939 0.5211 0.4436 0.038 Uiso 1 1 calc R
C26B C -0.2642(2) 0.6794(6) 0.4528(3) 0.0279(15) Uani 1 1 d .
H26B H -0.2905 0.7221 0.4542 0.033 Uiso 1 1 calc R
C31B C -0.1409(2) 0.7332(6) 0.4635(3) 0.0205(12) Uani 1 1 d .
C32B C -0.1058(2) 0.6859(6) 0.5028(3) 0.0258(14) Uani 1 1 d .
H32B H -0.1100 0.6152 0.5221 0.031 Uiso 1 1 calc R
C33B C -0.0644(2) 0.7402(6) 0.5143(3) 0.0242(13) Uani 1 1 d .
H33B H -0.0408 0.7067 0.5413 0.029 Uiso 1 1 calc R
C34B C -0.0578(2) 0.8424(6) 0.4866(3) 0.0221(12) Uani 1 1 d .
C35B C -0.0926(2) 0.8887(6) 0.4451(3) 0.0221(12) Uani 1 1 d .
H35B H -0.0881 0.9579 0.4248 0.027 Uiso 1 1 calc R
C36B C -0.1336(2) 0.8338(6) 0.4336(3) 0.0223(12) Uani 1 1 d .
H36B H -0.1568 0.8649 0.4051 0.027 Uiso 1 1 calc R
C37B C -0.0147(2) 0.9067(7) 0.5018(3) 0.0259(13) Uani 1 1 d .
O38B O 0.01867(16) 0.8519(5) 0.5301(2) 0.0298(10) Uani 1 1 d .
O39B O -0.01181(16) 1.0108(5) 0.4875(3) 0.0322(12) Uani 1 1 d .
C41B C -0.1697(2) 1.1167(5) 0.5569(3) 0.0204(12) Uani 1 1 d .
C42B C -0.1834(2) 1.2076(6) 0.5896(3) 0.0213(12) Uani 1 1 d .
C43B C -0.1512(2) 1.2637(6) 0.6311(3) 0.0250(13) Uani 1 1 d .
H43B H -0.1600 1.3262 0.6529 0.030 Uiso 1 1 calc R
C44B C -0.1072(2) 1.2305(6) 0.6412(3) 0.0281(14) Uani 1 1 d .
H44B H -0.0863 1.2687 0.6701 0.034 Uiso 1 1 calc R
C45B C -0.0936(2) 1.1415(6) 0.6091(3) 0.0239(13) Uani 1 1 d .
H45B H -0.0633 1.1193 0.6155 0.029 Uiso 1 1 calc R
C46B C -0.1246(2) 1.0850(6) 0.5675(3) 0.0226(13) Uani 1 1 d .
H46B H -0.1152 1.0236 0.5458 0.027 Uiso 1 1 calc R
C51B C -0.2308(2) 1.2448(6) 0.5831(3) 0.0201(12) Uani 1 1 d .
C52B C -0.2636(2) 1.1671(6) 0.5921(3) 0.0231(13) Uani 1 1 d .
H52B H -0.2564 1.0871 0.6002 0.028 Uiso 1 1 calc R
C53B C -0.3071(2) 1.2058(6) 0.5892(3) 0.0226(12) Uani 1 1 d .
H53B H -0.3290 1.1530 0.5972 0.027 Uiso 1 1 calc R
C54B C -0.3183(2) 1.3220(6) 0.5748(3) 0.0228(13) Uani 1 1 d .
C55B C -0.2859(2) 1.3992(6) 0.5642(3) 0.0233(12) Uani 1 1 d .
H55B H -0.2935 1.4778 0.5534 0.028 Uiso 1 1 calc R
C56B C -0.2425(2) 1.3611(6) 0.5695(3) 0.0212(12) Uani 1 1 d .
H56B H -0.2203 1.4152 0.5638 0.025 Uiso 1 1 calc R
C57B C -0.3652(2) 1.3636(6) 0.5721(3) 0.0231(13) Uani 1 1 d .
O58B O -0.38767(14) 1.3124(4) 0.6030(2) 0.0268(10) Uani 1 1 d .
O59B O -0.37839(15) 1.4491(4) 0.5388(2) 0.0241(9) Uani 1 1 d .
C61B C -0.2878(2) 1.1161(6) 0.3769(3) 0.0227(12) Uani 1 1 d .
C62B C -0.3308(2) 1.0736(6) 0.3546(3) 0.0246(13) Uani 1 1 d .
C63B C -0.3557(2) 1.1248(7) 0.3052(3) 0.0319(16) Uani 1 1 d .
H63B H -0.3844 1.0952 0.2895 0.038 Uiso 1 1 calc R
C64B C -0.3390(3) 1.2188(8) 0.2785(3) 0.0363(17) Uani 1 1 d .
H64B H -0.3559 1.2513 0.2442 0.044 Uiso 1 1 calc R
C65B C -0.2978(3) 1.2646(7) 0.3022(3) 0.0304(15) Uani 1 1 d .
H65B H -0.2870 1.3315 0.2855 0.037 Uiso 1 1 calc R
C66B C -0.2724(2) 1.2130(6) 0.3501(3) 0.0246(13) Uani 1 1 d .
H66B H -0.2438 1.2436 0.3653 0.030 Uiso 1 1 calc R
C71B C -0.3514(2) 0.9795(6) 0.3839(3) 0.0220(12) Uani 1 1 d .
C72B C -0.3522(2) 0.9857(6) 0.4417(3) 0.0234(13) Uani 1 1 d .
H72B H -0.3385 1.0502 0.4635 0.028 Uiso 1 1 calc R
C73B C -0.3728(2) 0.8992(6) 0.4688(3) 0.0235(13) Uani 1 1 d .
H73B H -0.3748 0.9078 0.5080 0.028 Uiso 1 1 calc R
C74B C -0.3906(2) 0.8000(6) 0.4382(3) 0.0226(13) Uani 1 1 d .
C75B C -0.3875(2) 0.7908(6) 0.3809(3) 0.0265(13) Uani 1 1 d .
H75B H -0.3979 0.7216 0.3603 0.032 Uiso 1 1 calc R
C76B C -0.3696(2) 0.8809(6) 0.3528(3) 0.0267(13) Uani 1 1 d .
H76B H -0.3697 0.8753 0.3129 0.032 Uiso 1 1 calc R
C77B C -0.41092(19) 0.7050(6) 0.4672(3) 0.0228(13) Uani 1 1 d .
O78B O -0.42296(15) 0.6104(4) 0.4408(2) 0.0250(9) Uani 1 1 d .
O79B O -0.41660(17) 0.7228(4) 0.5180(2) 0.0276(10) Uani 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O78A Cd1 O58B 164.00(19) 3_445 3_545
O78A Cd1 O39A 89.92(17) 3_445 .
O58B Cd1 O39A 95.14(18) 3_545 .
O78A Cd1 O1X 84.22(18) 3_445 .
O58B Cd1 O1X 80.36(18) 3_545 .
O39A Cd1 O1X 93.1(2) . .
O78A Cd1 O38B 93.77(17) 3_445 .
O58B Cd1 O38B 85.07(18) 3_545 .
O39A Cd1 O38B 165.63(18) . .
O1X Cd1 O38B 101.1(2) . .
O78A Cd1 Cl1 103.91(13) 3_445 .
O58B Cd1 Cl1 91.89(13) 3_545 .
O39A Cd1 Cl1 81.14(13) . .
O1X Cd1 Cl1 169.93(14) . .
O38B Cd1 Cl1 84.49(14) . .
O79B Cd2 O59B 97.76(17) 3 3_545
O79B Cd2 O39B 114.42(19) 3 .
O59B Cd2 O39B 133.2(2) 3_545 .
O79B Cd2 O78B 55.81(17) 3 3
O59B Cd2 O78B 81.14(17) 3_545 3
O39B Cd2 O78B 89.57(19) . 3
O79B Cd2 Cl1 104.18(14) 3 .
O59B Cd2 Cl1 103.58(14) 3_545 .
O39B Cd2 Cl1 100.44(17) . .
O78B Cd2 Cl1 159.99(11) 3 .
O79B Cd2 O38B 167.49(18) 3 .
O59B Cd2 O38B 88.76(16) 3_545 .
O39B Cd2 O38B 54.31(17) . .
O78B Cd2 O38B 115.26(16) 3 .
Cl1 Cd2 O38B 84.49(13) . .
O79B Cd2 C77B 27.9(2) 3 3
O59B Cd2 C77B 88.01(18) 3_545 3
O39B Cd2 C77B 104.59(19) . 3
O78B Cd2 C77B 27.99(19) 3 3
Cl1 Cd2 C77B 132.02(16) . 3
O38B Cd2 C77B 142.94(19) . 3
O79B Cd2 C37B 141.1(2) 3 .
O59B Cd2 C37B 112.97(19) 3_545 .
O39B Cd2 C37B 26.7(2) . .
O78B Cd2 C37B 104.50(18) 3 .
Cl1 Cd2 C37B 91.68(15) . .
O38B Cd2 C37B 27.65(19) . .
C77B Cd2 C37B 126.6(2) 3 .
O79A Cd3 O38A 148.64(19) 3_445 .
O79A Cd3 O58A 88.61(19) 3_445 3_455
O38A Cd3 O58A 115.0(2) . 3_455
O79A Cd3 N1Y 87.1(2) 3_445 .
O38A Cd3 N1Y 97.2(2) . .
O58A Cd3 N1Y 120.1(2) 3_455 .
O79A Cd3 O59A 123.72(18) 3_445 3_455
O38A Cd3 O59A 87.54(18) . 3_455
O58A Cd3 O59A 54.69(19) 3_455 3_455
N1Y Cd3 O59A 79.7(2) . 3_455
O79A Cd3 O39A 94.16(17) 3_445 .
O38A Cd3 O39A 55.26(17) . .
O58A Cd3 O39A 152.50(18) 3_455 .
N1Y Cd3 O39A 87.41(18) . .
O59A Cd3 O39A 138.76(16) 3_455 .
O79A Cd3 C57A 105.85(19) 3_445 3_455
O38A Cd3 C57A 104.09(19) . 3_455
O58A Cd3 C57A 27.3(2) 3_455 3_455
N1Y Cd3 C57A 99.2(2) . 3_455
O59A Cd3 C57A 27.5(2) 3_455 3_455
O39A Cd3 C57A 159.15(17) . 3_455
O79A Cd3 C37A 122.02(19) 3_445 .
O38A Cd3 C37A 27.1(2) . .
O58A Cd3 C37A 137.3(2) 3_455 .
N1Y Cd3 C37A 92.7(2) . .
O59A Cd3 C37A 113.12(19) 3_455 .
O39A Cd3 C37A 28.13(18) . .
C57A Cd3 C37A 131.2(2) 3_455 .
Cd2 Cl1 Cd1 84.58(5) . .
C2X O1X Cd1 125.7(5) . .
O1X C2X N3X 124.7(7) . .
O1X C2X H2XA 117.7 . .
N3X C2X H2XA 117.7 . .
C2X N3X C4X 121.5(7) . .
C2X N3X C5X 121.4(7) . .
C4X N3X C5X 117.1(7) . .
N3X C4X H4XA 109.5 . .
N3X C4X H4XB 109.5 . .
H4XA C4X H4XB 109.5 . .
N3X C4X H4XC 109.5 . .
H4XA C4X H4XC 109.5 . .
H4XB C4X H4XC 109.5 . .
N3X C5X H5XA 109.5 . .
N3X C5X H5XB 109.5 . .
H5XA C5X H5XB 109.5 . .
N3X C5X H5XC 109.5 . .
H5XA C5X H5XC 109.5 . .
H5XB C5X H5XC 109.5 . .
C3Y N1Y C2Y 110.5(6) . .
C3Y N1Y Cd3 114.9(5) . .
C2Y N1Y Cd3 110.6(5) . .
C3Y N1Y H1YA 106.8 . .
C2Y N1Y H1YA 106.8 . .
Cd3 N1Y H1YA 106.8 . .
N1Y C2Y H2YA 109.5 . .
N1Y C2Y H2YB 109.5 . .
H2YA C2Y H2YB 109.5 . .
N1Y C2Y H2YC 109.5 . .
H2YA C2Y H2YC 109.5 . .
H2YB C2Y H2YC 109.5 . .
N1Y C3Y H3YA 109.5 . .
N1Y C3Y H3YB 109.5 . .
H3YA C3Y H3YB 109.5 . .
N1Y C3Y H3YC 109.5 . .
H3YA C3Y H3YC 109.5 . .
H3YB C3Y H3YC 109.5 . .
C2Z N1Z C3Z 112.3(6) . .
C2Z N1Z H1ZA 109.1 . .
C3Z N1Z H1ZA 109.1 . .
C2Z N1Z H1ZB 109.1 . .
C3Z N1Z H1ZB 109.1 . .
H1ZA N1Z H1ZB 107.9 . .
N1Z C2Z H2ZA 109.5 . .
N1Z C2Z H2ZB 109.5 . .
H2ZA C2Z H2ZB 109.5 . .
N1Z C2Z H2ZC 109.5 . .
H2ZA C2Z H2ZC 109.5 . .
H2ZB C2Z H2ZC 109.5 . .
N1Z C3Z H3ZA 109.5 . .
N1Z C3Z H3ZB 109.5 . .
H3ZA C3Z H3ZB 109.5 . .
N1Z C3Z H3ZC 109.5 . .
H3ZA C3Z H3ZC 109.5 . .
H3ZB C3Z H3ZC 109.5 . .
C12A C11A C16A 118.9(6) . .
C12A C11A C21A 118.6(6) . .
C16A C11A C21A 122.6(6) . .
C11A C12A C13A 121.1(6) . .
C11A C12A H12A 119.5 . .
C13A C12A H12A 119.5 . .
C14A C13A C12A 118.7(6) . .
C14A C13A C41A 121.3(6) . .
C12A C13A C41A 120.0(6) . .
C13A C14A C15A 121.0(6) . .
C13A C14A H14A 119.5 . .
C15A C14A H14A 119.5 . .
C16A C15A C14A 119.4(6) . .
C16A C15A C61A 119.9(6) . .
C14A C15A C61A 120.6(6) . .
C15A C16A C11A 121.0(6) . .
C15A C16A H16A 119.5 . .
C11A C16A H16A 119.5 . .
C26A C21A C22A 119.0(6) . .
C26A C21A C11A 118.5(6) . .
C22A C21A C11A 122.5(6) . .
C23A C22A C21A 118.9(6) . .
C23A C22A C31A 119.3(6) . .
C21A C22A C31A 121.8(6) . .
C24A C23A C22A 121.4(7) . .
C24A C23A H23A 119.3 . .
C22A C23A H23A 119.3 . .
C23A C24A C25A 119.2(6) . .
C23A C24A H24A 120.4 . .
C25A C24A H24A 120.4 . .
C26A C25A C24A 120.1(6) . .
C26A C25A H25A 119.9 . .
C24A C25A H25A 119.9 . .
C25A C26A C21A 121.3(7) . .
C25A C26A H26A 119.4 . .
C21A C26A H26A 119.4 . .
C36A C31A C32A 119.0(6) . .
C36A C31A C22A 119.3(6) . .
C32A C31A C22A 121.7(6) . .
C33A C32A C31A 120.3(6) . .
C33A C32A H32A 119.9 . .
C31A C32A H32A 119.9 . .
C32A C33A C34A 120.4(6) . .
C32A C33A H33A 119.8 . .
C34A C33A H33A 119.8 . .
C35A C34A C33A 119.7(6) . .
C35A C34A C37A 120.8(6) . .
C33A C34A C37A 119.4(6) . .
C36A C35A C34A 119.6(6) . .
C36A C35A H35A 120.2 . .
C34A C35A H35A 120.2 . .
C35A C36A C31A 121.0(6) . .
C35A C36A H36A 119.5 . .
C31A C36A H36A 119.5 . .
O38A C37A O39A 120.5(6) . .
O38A C37A C34A 120.5(6) . .
O39A C37A C34A 118.9(6) . .
O38A C37A Cd3 56.1(3) . .
O39A C37A Cd3 64.4(3) . .
C34A C37A Cd3 175.2(5) . .
C37A O38A Cd3 96.8(4) . .
C37A O39A Cd1 132.5(4) . .
C37A O39A Cd3 87.5(4) . .
Cd1 O39A Cd3 101.94(18) . .
C46A C41A C42A 118.3(6) . .
C46A C41A C13A 118.3(6) . .
C42A C41A C13A 123.3(6) . .
C43A C42A C41A 118.4(6) . .
C43A C42A C51A 119.3(6) . .
C41A C42A C51A 122.3(6) . .
C44A C43A C42A 122.7(6) . .
C44A C43A H43A 118.6 . .
C42A C43A H43A 118.6 . .
C43A C44A C45A 118.7(6) . .
C43A C44A H44A 120.7 . .
C45A C44A H44A 120.7 . .
C44A C45A C46A 120.0(6) . .
C44A C45A H45A 120.0 . .
C46A C45A H45A 120.0 . .
C45A C46A C41A 121.8(6) . .
C45A C46A H46A 119.1 . .
C41A C46A H46A 119.1 . .
C56A C51A C52A 119.2(6) . .
C56A C51A C42A 119.9(6) . .
C52A C51A C42A 121.0(6) . .
C53A C52A C51A 119.7(6) . .
C53A C52A H52A 120.1 . .
C51A C52A H52A 120.1 . .
C52A C53A C54A 120.8(6) . .
C52A C53A H53A 119.6 . .
C54A C53A H53A 119.6 . .
C53A C54A C55A 119.1(6) . .
C53A C54A C57A 121.8(7) . .
C55A C54A C57A 119.1(7) . .
C56A C55A C54A 119.9(6) . .
C56A C55A H55A 120.1 . .
C54A C55A H55A 120.1 . .
C51A C56A C55A 121.3(7) . .
C51A C56A H56A 119.3 . .
C55A C56A H56A 119.3 . .
O58A C57A O59A 121.5(6) . .
O58A C57A C54A 119.4(7) . .
O59A C57A C54A 118.9(7) . .
O58A C57A Cd3 57.7(4) . 3_545
O59A C57A Cd3 64.2(4) . 3_545
C54A C57A Cd3 168.6(4) . 3_545
C57A O58A Cd3 94.9(4) . 3_545
C57A O59A Cd3 88.3(4) . 3_545
C66A C61A C62A 119.2(6) . .
C66A C61A C15A 118.3(6) . .
C62A C61A C15A 122.3(6) . .
C63A C62A C61A 119.1(6) . .
C63A C62A C71A 119.0(6) . .
C61A C62A C71A 121.9(6) . .
C64A C63A C62A 121.0(6) . .
C64A C63A H63A 119.5 . .
C62A C63A H63A 119.5 . .
C63A C64A C65A 119.9(6) . .
C63A C64A H64A 120.1 . .
C65A C64A H64A 120.1 . .
C66A C65A C64A 118.8(6) . .
C66A C65A H65A 120.6 . .
C64A C65A H65A 120.6 . .
C65A C66A C61A 122.0(6) . .
C65A C66A H66A 119.0 . .
C61A C66A H66A 119.0 . .
C76A C71A C72A 118.2(6) . .
C76A C71A C62A 119.9(6) . .
C72A C71A C62A 121.9(6) . .
C73A C72A C71A 120.5(6) . .
C73A C72A H72A 119.7 . .
C71A C72A H72A 119.7 . .
C74A C73A C72A 121.3(6) . .
C74A C73A H73A 119.4 . .
C72A C73A H73A 119.4 . .
C73A C74A C75A 118.1(6) . .
C73A C74A C77A 122.3(6) . .
C75A C74A C77A 119.5(6) . .
C76A C75A C74A 120.5(6) . .
C76A C75A H75A 119.8 . .
C74A C75A H75A 119.8 . .
C75A C76A C71A 121.3(6) . .
C75A C76A H76A 119.3 . .
C71A C76A H76A 119.3 . .
O79A C77A O78A 126.0(6) . .
O79A C77A C74A 116.5(6) . .
O78A C77A C74A 117.5(6) . .
C77A O78A Cd1 126.9(4) . 3
C77A O79A Cd3 132.7(4) . 3
C16B C11B C12B 118.4(6) . .
C16B C11B C21B 118.9(6) . .
C12B C11B C21B 122.7(6) . .
C13B C12B C11B 121.1(6) . .
C13B C12B H12B 119.5 . .
C11B C12B H12B 119.5 . .
C12B C13B C14B 118.3(6) . .
C12B C13B C41B 120.0(5) . .
C14B C13B C41B 121.5(5) . .
C15B C14B C13B 121.4(6) . .
C15B C14B H14B 119.3 . .
C13B C14B H14B 119.3 . .
C14B C15B C16B 118.8(6) . .
C14B C15B C61B 122.4(6) . .
C16B C15B C61B 118.8(6) . .
C11B C16B C15B 121.9(6) . .
C11B C16B H16B 119.0 . .
C15B C16B H16B 119.0 . .
C22B C21B C26B 118.7(6) . .
C22B C21B C11B 124.1(6) . .
C26B C21B C11B 117.1(6) . .
C23B C22B C21B 119.6(6) . .
C23B C22B C31B 118.6(6) . .
C21B C22B C31B 121.8(6) . .
C22B C23B C24B 120.9(7) . .
C22B C23B H23B 119.6 . .
C24B C23B H23B 119.6 . .
C25B C24B C23B 119.1(6) . .
C25B C24B H24B 120.4 . .
C23B C24B H24B 120.4 . .
C26B C25B C24B 120.4(7) . .
C26B C25B H25B 119.8 . .
C24B C25B H25B 119.8 . .
C25B C26B C21B 121.2(7) . .
C25B C26B H26B 119.4 . .
C21B C26B H26B 119.4 . .
C32B C31B C36B 118.8(6) . .
C32B C31B C22B 118.4(6) . .
C36B C31B C22B 122.8(6) . .
C31B C32B C33B 121.2(6) . .
C31B C32B H32B 119.4 . .
C33B C32B H32B 119.4 . .
C34B C33B C32B 120.0(6) . .
C34B C33B H33B 120.0 . .
C32B C33B H33B 120.0 . .
C33B C34B C35B 119.3(6) . .
C33B C34B C37B 120.6(6) . .
C35B C34B C37B 120.1(6) . .
C36B C35B C34B 120.4(6) . .
C36B C35B H35B 119.8 . .
C34B C35B H35B 119.8 . .
C35B C36B C31B 120.2(6) . .
C35B C36B H36B 119.9 . .
C31B C36B H36B 119.9 . .
O39B C37B O38B 121.2(6) . .
O39B C37B C34B 120.7(6) . .
O38B C37B C34B 118.1(6) . .
O39B C37B Cd2 54.5(3) . .
O38B C37B Cd2 66.9(4) . .
C34B C37B Cd2 173.2(5) . .
C37B O38B Cd1 134.4(5) . .
C37B O38B Cd2 85.5(4) . .
Cd1 O38B Cd2 92.29(18) . .
C37B O39B Cd2 98.7(4) . .
C46B C41B C42B 118.9(6) . .
C46B C41B C13B 117.9(6) . .
C42B C41B C13B 123.2(6) . .
C43B C42B C41B 118.4(6) . .
C43B C42B C51B 118.6(6) . .
C41B C42B C51B 123.0(6) . .
C44B C43B C42B 121.8(6) . .
C44B C43B H43B 119.1 . .
C42B C43B H43B 119.1 . .
C43B C44B C45B 120.0(6) . .
C43B C44B H44B 120.0 . .
C45B C44B H44B 120.0 . .
C44B C45B C46B 119.4(6) . .
C44B C45B H45B 120.3 . .
C46B C45B H45B 120.3 . .
C45B C46B C41B 121.5(6) . .
C45B C46B H46B 119.2 . .
C41B C46B H46B 119.2 . .
C52B C51B C56B 118.6(6) . .
C52B C51B C42B 121.6(6) . .
C56B C51B C42B 119.7(6) . .
C51B C52B C53B 120.5(6) . .
C51B C52B H52B 119.7 . .
C53B C52B H52B 119.7 . .
C54B C53B C52B 120.0(6) . .
C54B C53B H53B 120.0 . .
C52B C53B H53B 120.0 . .
C55B C54B C53B 119.6(6) . .
C55B C54B C57B 120.4(6) . .
C53B C54B C57B 119.9(6) . .
C56B C55B C54B 119.9(6) . .
C56B C55B H55B 120.1 . .
C54B C55B H55B 120.1 . .
C55B C56B C51B 121.3(6) . .
C55B C56B H56B 119.4 . .
C51B C56B H56B 119.4 . .
O58B C57B O59B 125.3(6) . .
O58B C57B C54B 117.7(6) . .
O59B C57B C54B 117.1(6) . .
C57B O58B Cd1 141.5(4) . 3_455
C57B O59B Cd2 126.0(4) . 3_455
C66B C61B C62B 118.4(6) . .
C66B C61B C15B 119.5(6) . .
C62B C61B C15B 121.8(6) . .
C63B C62B C61B 119.3(6) . .
C63B C62B C71B 118.8(6) . .
C61B C62B C71B 121.8(6) . .
C64B C63B C62B 120.9(7) . .
C64B C63B H63B 119.5 . .
C62B C63B H63B 119.5 . .
C65B C64B C63B 119.7(7) . .
C65B C64B H64B 120.2 . .
C63B C64B H64B 120.2 . .
C66B C65B C64B 119.9(7) . .
C66B C65B H65B 120.1 . .
C64B C65B H65B 120.1 . .
C65B C66B C61B 121.6(6) . .
C65B C66B H66B 119.2 . .
C61B C66B H66B 119.2 . .
C72B C71B C76B 118.8(6) . .
C72B C71B C62B 121.4(6) . .
C76B C71B C62B 119.7(6) . .
C71B C72B C73B 121.4(6) . .
C71B C72B H72B 119.3 . .
C73B C72B H72B 119.3 . .
C74B C73B C72B 119.9(6) . .
C74B C73B H73B 120.0 . .
C72B C73B H73B 120.0 . .
C75B C74B C73B 118.5(6) . .
C75B C74B C77B 121.0(6) . .
C73B C74B C77B 120.5(6) . .
C74B C75B C76B 121.5(6) . .
C74B C75B H75B 119.3 . .
C76B C75B H75B 119.3 . .
C75B C76B C71B 119.6(7) . .
C75B C76B H76B 120.2 . .
C71B C76B H76B 120.2 . .
O78B C77B O79B 121.8(6) . .
O78B C77B C74B 120.0(6) . .
O79B C77B C74B 118.2(6) . .
O78B C77B Cd2 67.2(4) . 3_445
O79B C77B Cd2 54.8(3) . 3_445
C74B C77B Cd2 172.1(5) . 3_445
C77B O78B Cd2 84.8(4) . 3_445
C77B O79B Cd2 97.3(4) . 3_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O78A 2.224(4) 3_445
Cd1 O58B 2.234(4) 3_545
Cd1 O39A 2.254(5) .
Cd1 O1X 2.285(5) .
Cd1 O38B 2.333(5) .
Cd1 Cl1 2.6913(15) .
Cd2 O79B 2.216(5) 3
Cd2 O59B 2.219(5) 3_545
Cd2 O39B 2.256(5) .
Cd2 O78B 2.491(5) 3
Cd2 Cl1 2.5146(18) .
Cd2 O38B 2.525(5) .
Cd2 C77B 2.690(7) 3
Cd2 C37B 2.737(7) .
Cd3 O79A 2.239(5) 3_445
Cd3 O38A 2.286(5) .
Cd3 O58A 2.307(5) 3_455
Cd3 N1Y 2.334(6) .
Cd3 O59A 2.449(5) 3_455
Cd3 O39A 2.468(5) .
Cd3 C57A 2.718(7) 3_455
Cd3 C37A 2.734(6) .
O1X C2X 1.235(9) .
C2X N3X 1.326(10) .
C2X H2XA 0.9500 .
N3X C4X 1.450(10) .
N3X C5X 1.455(11) .
C4X H4XA 0.9800 .
C4X H4XB 0.9800 .
C4X H4XC 0.9800 .
C5X H5XA 0.9800 .
C5X H5XB 0.9800 .
C5X H5XC 0.9800 .
N1Y C3Y 1.466(10) .
N1Y C2Y 1.472(9) .
N1Y H1YA 0.9300 .
C2Y H2YA 0.9800 .
C2Y H2YB 0.9800 .
C2Y H2YC 0.9800 .
C3Y H3YA 0.9800 .
C3Y H3YB 0.9800 .
C3Y H3YC 0.9800 .
N1Z C2Z 1.470(11) .
N1Z C3Z 1.492(10) .
N1Z H1ZA 0.9200 .
N1Z H1ZB 0.9200 .
C2Z H2ZA 0.9800 .
C2Z H2ZB 0.9800 .
C2Z H2ZC 0.9800 .
C3Z H3ZA 0.9800 .
C3Z H3ZB 0.9800 .
C3Z H3ZC 0.9800 .
C11A C12A 1.394(9) .
C11A C16A 1.397(9) .
C11A C21A 1.491(9) .
C12A C13A 1.405(9) .
C12A H12A 0.9500 .
C13A C14A 1.392(9) .
C13A C41A 1.496(9) .
C14A C15A 1.394(9) .
C14A H14A 0.9500 .
C15A C16A 1.388(9) .
C15A C61A 1.503(9) .
C16A H16A 0.9500 .
C21A C26A 1.389(9) .
C21A C22A 1.414(9) .
C22A C23A 1.392(9) .
C22A C31A 1.489(9) .
C23A C24A 1.378(11) .
C23A H23A 0.9500 .
C24A C25A 1.400(12) .
C24A H24A 0.9500 .
C25A C26A 1.371(11) .
C25A H25A 0.9500 .
C26A H26A 0.9500 .
C31A C36A 1.396(9) .
C31A C32A 1.399(9) .
C32A C33A 1.389(9) .
C32A H32A 0.9500 .
C33A C34A 1.401(9) .
C33A H33A 0.9500 .
C34A C35A 1.395(10) .
C34A C37A 1.486(9) .
C35A C36A 1.394(10) .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
C37A O38A 1.256(9) .
C37A O39A 1.290(8) .
C41A C46A 1.402(9) .
C41A C42A 1.417(9) .
C42A C43A 1.397(10) .
C42A C51A 1.485(9) .
C43A C44A 1.387(10) .
C43A H43A 0.9500 .
C44A C45A 1.389(11) .
C44A H44A 0.9500 .
C45A C46A 1.389(10) .
C45A H45A 0.9500 .
C46A H46A 0.9500 .
C51A C56A 1.373(10) .
C51A C52A 1.412(10) .
C52A C53A 1.388(9) .
C52A H52A 0.9500 .
C53A C54A 1.396(10) .
C53A H53A 0.9500 .
C54A C55A 1.397(10) .
C54A C57A 1.497(9) .
C55A C56A 1.394(10) .
C55A H55A 0.9500 .
C56A H56A 0.9500 .
C57A O58A 1.253(9) .
C57A O59A 1.255(9) .
C57A Cd3 2.718(7) 3_545
O58A Cd3 2.307(5) 3_545
O59A Cd3 2.449(5) 3_545
C61A C66A 1.386(9) .
C61A C62A 1.401(9) .
C62A C63A 1.396(9) .
C62A C71A 1.494(9) .
C63A C64A 1.387(10) .
C63A H63A 0.9500 .
C64A C65A 1.400(10) .
C64A H64A 0.9500 .
C65A C66A 1.383(9) .
C65A H65A 0.9500 .
C66A H66A 0.9500 .
C71A C76A 1.396(10) .
C71A C72A 1.398(10) .
C72A C73A 1.388(9) .
C72A H72A 0.9500 .
C73A C74A 1.388(9) .
C73A H73A 0.9500 .
C74A C75A 1.410(9) .
C74A C77A 1.510(9) .
C75A C76A 1.377(9) .
C75A H75A 0.9500 .
C76A H76A 0.9500 .
C77A O79A 1.248(9) .
C77A O78A 1.267(8) .
O78A Cd1 2.224(4) 3
O79A Cd3 2.239(5) 3
C11B C16B 1.386(10) .
C11B C12B 1.402(9) .
C11B C21B 1.486(9) .
C12B C13B 1.399(9) .
C12B H12B 0.9500 .
C13B C14B 1.407(9) .
C13B C41B 1.484(9) .
C14B C15B 1.380(9) .
C14B H14B 0.9500 .
C15B C16B 1.393(9) .
C15B C61B 1.491(9) .
C16B H16B 0.9500 .
C21B C22B 1.398(9) .
C21B C26B 1.406(9) .
C22B C23B 1.394(9) .
C22B C31B 1.499(9) .
C23B C24B 1.395(11) .
C23B H23B 0.9500 .
C24B C25B 1.390(12) .
C24B H24B 0.9500 .
C25B C26B 1.369(11) .
C25B H25B 0.9500 .
C26B H26B 0.9500 .
C31B C32B 1.389(9) .
C31B C36B 1.392(9) .
C32B C33B 1.395(10) .
C32B H32B 0.9500 .
C33B C34B 1.374(10) .
C33B H33B 0.9500 .
C34B C35B 1.409(9) .
C34B C37B 1.496(9) .
C35B C36B 1.386(9) .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
C37B O39B 1.245(9) .
C37B O38B 1.274(8) .
C41B C46B 1.406(9) .
C41B C42B 1.410(9) .
C42B C43B 1.407(9) .
C42B C51B 1.497(9) .
C43B C44B 1.382(10) .
C43B H43B 0.9500 .
C44B C45B 1.383(11) .
C44B H44B 0.9500 .
C45B C46B 1.390(9) .
C45B H45B 0.9500 .
C46B H46B 0.9500 .
C51B C52B 1.393(9) .
C51B C56B 1.396(10) .
C52B C53B 1.397(9) .
C52B H52B 0.9500 .
C53B C54B 1.396(10) .
C53B H53B 0.9500 .
C54B C55B 1.391(9) .
C54B C57B 1.508(9) .
C55B C56B 1.387(9) .
C55B H55B 0.9500 .
C56B H56B 0.9500 .
C57B O58B 1.250(9) .
C57B O59B 1.272(8) .
O58B Cd1 2.234(4) 3_455
O59B Cd2 2.219(5) 3_455
C61B C66B 1.405(9) .
C61B C62B 1.411(9) .
C62B C63B 1.397(10) .
C62B C71B 1.488(9) .
C63B C64B 1.396(11) .
C63B H63B 0.9500 .
C64B C65B 1.386(11) .
C64B H64B 0.9500 .
C65B C66B 1.378(10) .
C65B H65B 0.9500 .
C66B H66B 0.9500 .
C71B C72B 1.379(10) .
C71B C76B 1.401(10) .
C72B C73B 1.399(10) .
C72B H72B 0.9500 .
C73B C74B 1.396(10) .
C73B H73B 0.9500 .
C74B C75B 1.387(11) .
C74B C77B 1.489(9) .
C75B C76B 1.399(10) .
C75B H75B 0.9500 .
C76B H76B 0.9500 .
C77B O78B 1.268(9) .
C77B O79B 1.269(9) .
C77B Cd2 2.690(7) 3_445
O78B Cd2 2.491(5) 3_445
O79B Cd2 2.216(5) 3_445
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1Z H1ZA O59A 0.92 1.82 2.708(9) 162.5 4_464
N1Z H1ZB O59B 0.92 2.11 2.890(8) 141.6 3_545
N1Z H1ZB O78B 0.92 2.28 2.950(8) 129.0 3
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
O79B Cd2 Cl1 Cd1 -163.37(14) 3 .
O59B Cd2 Cl1 Cd1 -61.59(13) 3_545 .
O39B Cd2 Cl1 Cd1 77.93(14) . .
O78B Cd2 Cl1 Cd1 -163.1(3) 3 .
O38B Cd2 Cl1 Cd1 25.79(11) . .
C77B Cd2 Cl1 Cd1 -161.36(17) 3 .
C37B Cd2 Cl1 Cd1 52.53(15) . .
O78A Cd1 Cl1 Cd2 -120.63(13) 3_445 .
O58B Cd1 Cl1 Cd2 56.76(15) 3_545 .
O39A Cd1 Cl1 Cd2 151.67(13) . .
O1X Cd1 Cl1 Cd2 96.2(9) . .
O38B Cd1 Cl1 Cd2 -28.10(13) . .
O78A Cd1 O1X C2X 19.7(7) 3_445 .
O58B Cd1 O1X C2X -156.0(7) 3_545 .
O39A Cd1 O1X C2X 109.3(7) . .
O38B Cd1 O1X C2X -73.0(7) . .
Cl1 Cd1 O1X C2X 164.0(7) . .
Cd1 O1X C2X N3X -176.4(6) . .
O1X C2X N3X C4X 3.7(13) . .
O1X C2X N3X C5X -177.4(9) . .
O79A Cd3 N1Y C3Y 61.5(5) 3_445 .
O38A Cd3 N1Y C3Y -87.3(5) . .
O58A Cd3 N1Y C3Y 148.2(5) 3_455 .
O59A Cd3 N1Y C3Y -173.5(5) 3_455 .
O39A Cd3 N1Y C3Y -32.8(5) . .
C57A Cd3 N1Y C3Y 167.1(5) 3_455 .
C37A Cd3 N1Y C3Y -60.5(5) . .
O79A Cd3 N1Y C2Y -64.5(5) 3_445 .
O38A Cd3 N1Y C2Y 146.7(5) . .
O58A Cd3 N1Y C2Y 22.2(6) 3_455 .
O59A Cd3 N1Y C2Y 60.5(5) 3_455 .
O39A Cd3 N1Y C2Y -158.8(5) . .
C57A Cd3 N1Y C2Y 41.1(6) 3_455 .
C37A Cd3 N1Y C2Y 173.5(5) . .
C16A C11A C12A C13A 0.4(9) . .
C21A C11A C12A C13A 179.8(5) . .
C11A C12A C13A C14A 0.2(9) . .
C11A C12A C13A C41A 176.4(6) . .
C12A C13A C14A C15A -0.2(9) . .
C41A C13A C14A C15A -176.3(6) . .
C13A C14A C15A C16A -0.4(9) . .
C13A C14A C15A C61A 176.3(6) . .
C14A C15A C16A C11A 1.0(9) . .
C61A C15A C16A C11A -175.7(6) . .
C12A C11A C16A C15A -1.0(9) . .
C21A C11A C16A C15A 179.6(6) . .
C12A C11A C21A C26A -52.3(9) . .
C16A C11A C21A C26A 127.1(7) . .
C12A C11A C21A C22A 127.0(7) . .
C16A C11A C21A C22A -53.6(9) . .
C26A C21A C22A C23A -0.3(10) . .
C11A C21A C22A C23A -179.6(6) . .
C26A C21A C22A C31A -179.7(6) . .
C11A C21A C22A C31A 1.0(10) . .
C21A C22A C23A C24A 0.9(11) . .
C31A C22A C23A C24A -179.6(7) . .
C22A C23A C24A C25A -1.4(12) . .
C23A C24A C25A C26A 1.3(12) . .
C24A C25A C26A C21A -0.7(12) . .
C22A C21A C26A C25A 0.2(10) . .
C11A C21A C26A C25A 179.5(7) . .
C23A C22A C31A C36A -47.1(9) . .
C21A C22A C31A C36A 132.4(7) . .
C23A C22A C31A C32A 133.2(7) . .
C21A C22A C31A C32A -47.4(9) . .
C36A C31A C32A C33A -1.9(9) . .
C22A C31A C32A C33A 177.9(6) . .
C31A C32A C33A C34A 0.0(9) . .
C32A C33A C34A C35A 1.8(10) . .
C32A C33A C34A C37A 178.0(6) . .
C33A C34A C35A C36A -1.7(10) . .
C37A C34A C35A C36A -177.9(6) . .
C34A C35A C36A C31A -0.1(10) . .
C32A C31A C36A C35A 1.9(9) . .
C22A C31A C36A C35A -177.8(6) . .
C35A C34A C37A O38A -175.0(7) . .
C33A C34A C37A O38A 8.9(10) . .
C35A C34A C37A O39A 8.8(10) . .
C33A C34A C37A O39A -167.3(6) . .
C35A C34A C37A Cd3 142(5) . .
C33A C34A C37A Cd3 -34(6) . .
O79A Cd3 C37A O38A 171.1(4) 3_445 .
O58A Cd3 C37A O38A 41.6(6) 3_455 .
N1Y Cd3 C37A O38A -100.6(5) . .
O59A Cd3 C37A O38A -20.7(5) 3_455 .
O39A Cd3 C37A O38A 179.9(7) . .
C57A Cd3 C37A O38A 4.1(6) 3_455 .
O79A Cd3 C37A O39A -8.8(4) 3_445 .
O38A Cd3 C37A O39A -179.9(7) . .
O58A Cd3 C37A O39A -138.3(4) 3_455 .
N1Y Cd3 C37A O39A 79.5(4) . .
O59A Cd3 C37A O39A 159.4(3) 3_455 .
C57A Cd3 C37A O39A -175.9(3) 3_455 .
O79A Cd3 C37A C34A -144(6) 3_445 .
O38A Cd3 C37A C34A 45(5) . .
O58A Cd3 C37A C34A 87(6) 3_455 .
N1Y Cd3 C37A C34A -55(6) . .
O59A Cd3 C37A C34A 25(6) 3_455 .
O39A Cd3 C37A C34A -135(6) . .
C57A Cd3 C37A C34A 49(6) 3_455 .
O39A C37A O38A Cd3 0.1(7) . .
C34A C37A O38A Cd3 -176.1(5) . .
O79A Cd3 O38A C37A -14.5(7) 3_445 .
O58A Cd3 O38A C37A -150.2(4) 3_455 .
N1Y Cd3 O38A C37A 81.8(5) . .
O59A Cd3 O38A C37A 161.0(5) 3_455 .
O39A Cd3 O38A C37A 0.0(4) . .
C57A Cd3 O38A C37A -176.9(4) 3_455 .
O38A C37A O39A Cd1 103.9(7) . .
C34A C37A O39A Cd1 -79.9(8) . .
Cd3 C37A O39A Cd1 103.9(5) . .
O38A C37A O39A Cd3 -0.1(7) . .
C34A C37A O39A Cd3 176.1(6) . .
O78A Cd1 O39A C37A -159.3(6) 3_445 .
O58B Cd1 O39A C37A 35.9(6) 3_545 .
O1X Cd1 O39A C37A 116.5(6) . .
O38B Cd1 O39A C37A -54.3(10) . .
Cl1 Cd1 O39A C37A -55.2(6) . .
O78A Cd1 O39A Cd3 -61.60(18) 3_445 .
O58B Cd1 O39A Cd3 133.60(18) 3_545 .
O1X Cd1 O39A Cd3 -145.80(19) . .
O38B Cd1 O39A Cd3 43.4(8) . .
Cl1 Cd1 O39A Cd3 42.49(13) . .
O79A Cd3 O39A C37A 172.5(4) 3_445 .
O38A Cd3 O39A C37A 0.0(4) . .
O58A Cd3 O39A C37A 77.5(5) 3_455 .
N1Y Cd3 O39A C37A -100.5(4) . .
O59A Cd3 O39A C37A -29.5(5) 3_455 .
C57A Cd3 O39A C37A 8.7(7) 3_455 .
O79A Cd3 O39A Cd1 39.5(2) 3_445 .
O38A Cd3 O39A Cd1 -133.0(3) . .
O58A Cd3 O39A Cd1 -55.5(4) 3_455 .
N1Y Cd3 O39A Cd1 126.5(2) . .
O59A Cd3 O39A Cd1 -162.5(2) 3_455 .
C57A Cd3 O39A Cd1 -124.2(5) 3_455 .
C37A Cd3 O39A Cd1 -133.0(4) . .
C14A C13A C41A C46A 44.0(9) . .
C12A C13A C41A C46A -132.1(6) . .
C14A C13A C41A C42A -140.3(7) . .
C12A C13A C41A C42A 43.6(9) . .
C46A C41A C42A C43A 3.3(10) . .
C13A C41A C42A C43A -172.3(6) . .
C46A C41A C42A C51A -177.9(6) . .
C13A C41A C42A C51A 6.4(10) . .
C41A C42A C43A C44A -1.9(11) . .
C51A C42A C43A C44A 179.3(7) . .
C42A C43A C44A C45A -0.7(12) . .
C43A C44A C45A C46A 1.8(11) . .
C44A C45A C46A C41A -0.3(11) . .
C42A C41A C46A C45A -2.3(10) . .
C13A C41A C46A C45A 173.6(6) . .
C43A C42A C51A C56A 51.5(9) . .
C41A C42A C51A C56A -127.3(7) . .
C43A C42A C51A C52A -128.5(7) . .
C41A C42A C51A C52A 52.7(9) . .
C56A C51A C52A C53A 0.5(10) . .
C42A C51A C52A C53A -179.5(6) . .
C51A C52A C53A C54A 1.2(10) . .
C52A C53A C54A C55A -1.9(10) . .
C52A C53A C54A C57A 176.2(6) . .
C53A C54A C55A C56A 1.0(10) . .
C57A C54A C55A C56A -177.2(6) . .
C52A C51A C56A C55A -1.4(10) . .
C42A C51A C56A C55A 178.6(6) . .
C54A C55A C56A C51A 0.7(11) . .
C53A C54A C57A O58A -14.8(10) . .
C55A C54A C57A O58A 163.3(7) . .
C53A C54A C57A O59A 169.8(6) . .
C55A C54A C57A O59A -12.0(9) . .
C53A C54A C57A Cd3 -87(3) . 3_545
C55A C54A C57A Cd3 91(3) . 3_545
O59A C57A O58A Cd3 8.1(7) . 3_545
C54A C57A O58A Cd3 -167.1(5) . 3_545
O58A C57A O59A Cd3 -7.6(6) . 3_545
C54A C57A O59A Cd3 167.7(5) . 3_545
C16A C15A C61A C66A 51.9(8) . .
C14A C15A C61A C66A -124.7(7) . .
C16A C15A C61A C62A -131.8(7) . .
C14A C15A C61A C62A 51.6(9) . .
C66A C61A C62A C63A 0.1(10) . .
C15A C61A C62A C63A -176.2(6) . .
C66A C61A C62A C71A -179.7(6) . .
C15A C61A C62A C71A 4.1(10) . .
C61A C62A C63A C64A 0.7(10) . .
C71A C62A C63A C64A -179.5(6) . .
C62A C63A C64A C65A -0.6(11) . .
C63A C64A C65A C66A -0.4(10) . .
C64A C65A C66A C61A 1.2(10) . .
C62A C61A C66A C65A -1.1(10) . .
C15A C61A C66A C65A 175.3(6) . .
C63A C62A C71A C76A 57.3(9) . .
C61A C62A C71A C76A -122.9(7) . .
C63A C62A C71A C72A -122.7(7) . .
C61A C62A C71A C72A 57.1(9) . .
C76A C71A C72A C73A 0.6(10) . .
C62A C71A C72A C73A -179.4(6) . .
C71A C72A C73A C74A 0.4(11) . .
C72A C73A C74A C75A 0.4(10) . .
C72A C73A C74A C77A 179.7(6) . .
C73A C74A C75A C76A -2.1(10) . .
C77A C74A C75A C76A 178.5(6) . .
C74A C75A C76A C71A 3.2(10) . .
C72A C71A C76A C75A -2.4(10) . .
C62A C71A C76A C75A 177.6(6) . .
C73A C74A C77A O79A -162.4(7) . .
C75A C74A C77A O79A 16.9(9) . .
C73A C74A C77A O78A 17.7(10) . .
C75A C74A C77A O78A -163.0(6) . .
O79A C77A O78A Cd1 -15.3(10) . 3
C74A C77A O78A Cd1 164.6(4) . 3
O78A C77A O79A Cd3 -34.3(11) . 3
C74A C77A O79A Cd3 145.8(5) . 3
C16B C11B C12B C13B -0.2(9) . .
C21B C11B C12B C13B 179.5(6) . .
C11B C12B C13B C14B 0.9(8) . .
C11B C12B C13B C41B -175.9(6) . .
C12B C13B C14B C15B -0.4(9) . .
C41B C13B C14B C15B 176.3(6) . .
C13B C14B C15B C16B -0.7(9) . .
C13B C14B C15B C61B -177.6(6) . .
C12B C11B C16B C15B -0.9(9) . .
C21B C11B C16B C15B 179.4(6) . .
C14B C15B C16B C11B 1.3(9) . .
C61B C15B C16B C11B 178.4(6) . .
C16B C11B C21B C22B 124.7(7) . .
C12B C11B C21B C22B -55.0(9) . .
C16B C11B C21B C26B -54.7(8) . .
C12B C11B C21B C26B 125.5(7) . .
C26B C21B C22B C23B 2.1(10) . .
C11B C21B C22B C23B -177.3(6) . .
C26B C21B C22B C31B -177.7(6) . .
C11B C21B C22B C31B 2.8(10) . .
C21B C22B C23B C24B -1.4(10) . .
C31B C22B C23B C24B 178.4(6) . .
C22B C23B C24B C25B -0.3(11) . .
C23B C24B C25B C26B 1.3(12) . .
C24B C25B C26B C21B -0.6(12) . .
C22B C21B C26B C25B -1.2(11) . .
C11B C21B C26B C25B 178.3(6) . .
C23B C22B C31B C32B -48.7(9) . .
C21B C22B C31B C32B 131.2(7) . .
C23B C22B C31B C36B 133.1(7) . .
C21B C22B C31B C36B -47.0(10) . .
C36B C31B C32B C33B 3.0(10) . .
C22B C31B C32B C33B -175.3(6) . .
C31B C32B C33B C34B -0.1(11) . .
C32B C33B C34B C35B -2.4(10) . .
C32B C33B C34B C37B 175.2(6) . .
C33B C34B C35B C36B 2.0(10) . .
C37B C34B C35B C36B -175.6(6) . .
C34B C35B C36B C31B 0.9(10) . .
C32B C31B C36B C35B -3.3(10) . .
C22B C31B C36B C35B 174.8(6) . .
C33B C34B C37B O39B -162.8(7) . .
C35B C34B C37B O39B 14.7(10) . .
C33B C34B C37B O38B 16.7(10) . .
C35B C34B C37B O38B -165.8(6) . .
C33B C34B C37B Cd2 -119(4) . .
C35B C34B C37B Cd2 59(4) . .
O79B Cd2 C37B O39B -5.0(6) 3 .
O59B Cd2 C37B O39B -144.3(5) 3_545 .
O78B Cd2 C37B O39B -57.9(5) 3 .
Cl1 Cd2 C37B O39B 110.2(5) . .
O38B Cd2 C37B O39B -175.1(7) . .
C77B Cd2 C37B O39B -38.7(5) 3 .
O79B Cd2 C37B O38B 170.0(4) 3 .
O59B Cd2 C37B O38B 30.8(4) 3_545 .
O39B Cd2 C37B O38B 175.1(7) . .
O78B Cd2 C37B O38B 117.1(4) 3 .
Cl1 Cd2 C37B O38B -74.8(4) . .
C77B Cd2 C37B O38B 136.3(4) 3 .
O79B Cd2 C37B C34B -52(4) 3 .
O59B Cd2 C37B C34B 168(4) 3_545 .
O39B Cd2 C37B C34B -47(4) . .
O78B Cd2 C37B C34B -105(4) 3 .
Cl1 Cd2 C37B C34B 63(4) . .
O38B Cd2 C37B C34B 138(4) . .
C77B Cd2 C37B C34B -86(4) 3 .
O39B C37B O38B Cd1 93.5(8) . .
C34B C37B O38B Cd1 -86.0(8) . .
Cd2 C37B O38B Cd1 88.8(5) . .
O39B C37B O38B Cd2 4.7(7) . .
C34B C37B O38B Cd2 -174.8(6) . .
O78A Cd1 O38B C37B 45.6(7) 3_445 .
O58B Cd1 O38B C37B -150.4(7) 3_545 .
O39A Cd1 O38B C37B -59.0(11) . .
O1X Cd1 O38B C37B 130.4(7) . .
Cl1 Cd1 O38B C37B -58.1(7) . .
O78A Cd1 O38B Cd2 131.49(17) 3_445 .
O58B Cd1 O38B Cd2 -64.52(17) 3_545 .
O39A Cd1 O38B Cd2 27.0(8) . .
O1X Cd1 O38B Cd2 -143.67(17) . .
Cl1 Cd1 O38B Cd2 27.86(11) . .
O79B Cd2 O38B C37B -30.2(10) 3 .
O59B Cd2 O38B C37B -151.9(4) 3_545 .
O39B Cd2 O38B C37B -2.7(4) . .
O78B Cd2 O38B C37B -72.3(4) 3 .
Cl1 Cd2 O38B C37B 104.3(4) . .
C77B Cd2 O38B C37B -66.8(5) 3 .
O79B Cd2 O38B Cd1 -164.5(7) 3 .
O59B Cd2 O38B Cd1 73.76(18) 3_545 .
O39B Cd2 O38B Cd1 -137.1(3) . .
O78B Cd2 O38B Cd1 153.36(15) 3 .
Cl1 Cd2 O38B Cd1 -30.01(12) . .
C77B Cd2 O38B Cd1 158.8(2) 3 .
C37B Cd2 O38B Cd1 -134.3(4) . .
O38B C37B O39B Cd2 -5.3(8) . .
C34B C37B O39B Cd2 174.2(5) . .
O79B Cd2 O39B C37B 176.5(4) 3 .
O59B Cd2 O39B C37B 47.5(6) 3_545 .
O78B Cd2 O39B C37B 124.9(5) 3 .
Cl1 Cd2 O39B C37B -72.5(5) . .
O38B Cd2 O39B C37B 2.8(4) . .
C77B Cd2 O39B C37B 148.8(5) 3 .
C12B C13B C41B C46B 46.0(8) . .
C14B C13B C41B C46B -130.7(6) . .
C12B C13B C41B C42B -134.9(6) . .
C14B C13B C41B C42B 48.4(9) . .
C46B C41B C42B C43B 0.6(9) . .
C13B C41B C42B C43B -178.5(6) . .
C46B C41B C42B C51B -177.7(6) . .
C13B C41B C42B C51B 3.1(10) . .
C41B C42B C43B C44B -1.2(10) . .
C51B C42B C43B C44B 177.2(6) . .
C42B C43B C44B C45B 1.4(11) . .
C43B C44B C45B C46B -1.0(10) . .
C44B C45B C46B C41B 0.4(10) . .
C42B C41B C46B C45B -0.2(10) . .
C13B C41B C46B C45B 179.0(6) . .
C43B C42B C51B C52B -119.0(7) . .
C41B C42B C51B C52B 59.3(9) . .
C43B C42B C51B C56B 58.8(9) . .
C41B C42B C51B C56B -122.9(7) . .
C56B C51B C52B C53B -1.9(10) . .
C42B C51B C52B C53B 176.0(6) . .
C51B C52B C53B C54B 2.9(10) . .
C52B C53B C54B C55B -1.1(10) . .
C52B C53B C54B C57B -179.7(6) . .
C53B C54B C55B C56B -1.6(10) . .
C57B C54B C55B C56B 177.0(6) . .
C54B C55B C56B C51B 2.6(10) . .
C52B C51B C56B C55B -0.8(10) . .
C42B C51B C56B C55B -178.7(6) . .
C55B C54B C57B O58B -151.0(7) . .
C53B C54B C57B O58B 27.6(9) . .
C55B C54B C57B O59B 28.3(9) . .
C53B C54B C57B O59B -153.1(6) . .
O59B C57B O58B Cd1 -1.9(12) . 3_455
C54B C57B O58B Cd1 177.3(5) . 3_455
O58B C57B O59B Cd2 7.8(10) . 3_455
C54B C57B O59B Cd2 -171.4(4) . 3_455
C14B C15B C61B C66B 46.6(9) . .
C16B C15B C61B C66B -130.3(7) . .
C14B C15B C61B C62B -139.7(7) . .
C16B C15B C61B C62B 43.4(9) . .
C66B C61B C62B C63B 3.3(10) . .
C15B C61B C62B C63B -170.5(7) . .
C66B C61B C62B C71B -173.7(6) . .
C15B C61B C62B C71B 12.6(10) . .
C61B C62B C63B C64B -1.5(12) . .
C71B C62B C63B C64B 175.6(8) . .
C62B C63B C64B C65B -2.0(13) . .
C63B C64B C65B C66B 3.7(13) . .
C64B C65B C66B C61B -1.9(12) . .
C62B C61B C66B C65B -1.6(11) . .
C15B C61B C66B C65B 172.3(7) . .
C63B C62B C71B C72B -126.8(8) . .
C61B C62B C71B C72B 50.2(10) . .
C63B C62B C71B C76B 54.4(10) . .
C61B C62B C71B C76B -128.6(7) . .
C76B C71B C72B C73B -3.4(10) . .
C62B C71B C72B C73B 177.8(6) . .
C71B C72B C73B C74B 4.2(10) . .
C72B C73B C74B C75B -0.6(10) . .
C72B C73B C74B C77B 177.4(6) . .
C73B C74B C75B C76B -3.7(10) . .
C77B C74B C75B C76B 178.2(6) . .
C74B C75B C76B C71B 4.5(11) . .
C72B C71B C76B C75B -0.9(10) . .
C62B C71B C76B C75B 177.9(6) . .
C75B C74B C77B O78B 5.0(9) . .
C73B C74B C77B O78B -173.0(6) . .
C75B C74B C77B O79B -173.5(6) . .
C73B C74B C77B O79B 8.5(9) . .
C75B C74B C77B Cd2 160(3) . 3_445
C73B C74B C77B Cd2 -18(4) . 3_445
O79B C77B O78B Cd2 -5.3(6) . 3_445
C74B C77B O78B Cd2 176.3(5) . 3_445
O78B C77B O79B Cd2 5.9(7) . 3_445
C74B C77B O79B Cd2 -175.6(5) . 3_445
