#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:11:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179779 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007594.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_7007594
loop_
_publ_author_name
'Argent, Stephen P.'
'Adams, Harry'
'Riis-Johannessen, Thomas'
'Jeffery, John C.'
'Harding, Lindsay P.'
'Clegg, William'
'Harrington, Ross W.'
'Ward, Michael D.'
_publ_section_title
;
 Complexes of Ag(I), Hg(I) and Hg(II) with multidentate
 pyrazolyl-pyridine ligands: From mononuclear complexes to coordination
 polymers via helicates, a mesocate, a cage and a catenate.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4996
_journal_page_last               5013
_journal_paper_doi               10.1039/b607541j
_journal_year                    2006
_chemical_formula_sum            'C89 H77 Cl4 Hg3 N25 O22'
_chemical_formula_weight         2592.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.458(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9421(4)
_cell_length_b                   49.7930(14)
_cell_length_c                   14.8980(4)
_cell_measurement_temperature    100(2)
_cell_volume                     10099.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            186222
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    4.737
_exptl_absorpt_correction_T_max  0.5368
_exptl_absorpt_correction_T_min  0.3307
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             5080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.354
_refine_diff_density_min         -3.429
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1265
_refine_ls_number_reflns         24955
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0650P)²+201.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                21551
_reflns_number_total             24955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607541j.txt
_cod_data_source_block           imw574
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7007594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.74455(3) 0.365294(7) 0.17399(2) 0.02325(9) Uani 1 1 d . . .
Hg2 Hg 0.45456(3) 0.292647(9) 0.57168(3) 0.03413(11) Uani 1 1 d . . .
Hg3 Hg 1.26839(3) 0.446343(9) 0.24275(3) 0.03440(11) Uani 1 1 d . . .
N11A N 0.3015(8) 0.2842(2) 0.5329(6) 0.039(2) Uani 1 1 d . . .
C12A C 0.2604(9) 0.2703(2) 0.4555(7) 0.032(2) Uani 1 1 d . . .
C13A C 0.1595(9) 0.2648(2) 0.4352(8) 0.039(3) Uani 1 1 d . . .
H13A H 0.1311 0.2545 0.3824 0.046 Uiso 1 1 calc R . .
C14A C 0.1015(9) 0.2744(3) 0.4929(9) 0.044(3) Uani 1 1 d . . .
H14A H 0.0330 0.2707 0.4803 0.053 Uiso 1 1 calc R . .
C15A C 0.1447(10) 0.2896(2) 0.5698(9) 0.043(3) Uani 1 1 d . . .
H15A H 0.1058 0.2970 0.6087 0.051 Uiso 1 1 calc R . .
C16A C 0.2441(10) 0.2936(3) 0.5881(8) 0.041(3) Uani 1 1 d . . .
H16A H 0.2738 0.3034 0.6416 0.049 Uiso 1 1 calc R . .
N21A N 0.4121(8) 0.2715(2) 0.4024(6) 0.040(2) Uani 1 1 d . . .
N22A N 0.4519(8) 0.2576(2) 0.3423(6) 0.038(2) Uani 1 1 d . . .
C23A C 0.3873(10) 0.2391(2) 0.2963(8) 0.043(3) Uani 1 1 d . . .
H23A H 0.3982 0.2273 0.2493 0.051 Uiso 1 1 calc R . .
C24A C 0.3057(10) 0.2406(2) 0.3295(8) 0.039(3) Uani 1 1 d . . .
H24A H 0.2474 0.2303 0.3115 0.047 Uiso 1 1 calc R . .
C25A C 0.3250(9) 0.2609(2) 0.3970(7) 0.035(2) Uani 1 1 d . . .
C31A C 0.5514(10) 0.2637(4) 0.3270(8) 0.053(4) Uani 1 1 d . . .
H31A H 0.5857 0.2467 0.3200 0.064 Uiso 1 1 calc R . .
H31B H 0.5897 0.2732 0.3814 0.064 Uiso 1 1 calc R . .
C32A C 0.5468(9) 0.2811(3) 0.2413(7) 0.038(3) Uani 1 1 d . . .
C33A C 0.5997(11) 0.2737(2) 0.1776(8) 0.042(3) Uani 1 1 d . . .
H33A H 0.6371 0.2576 0.1863 0.050 Uiso 1 1 calc R . .
C34A C 0.5992(10) 0.2895(2) 0.1006(8) 0.037(3) Uani 1 1 d . . .
H34A H 0.6365 0.2840 0.0574 0.045 Uiso 1 1 calc R . .
C35A C 0.5451(8) 0.3130(2) 0.0860(7) 0.029(2) Uani 1 1 d . . .
C36A C 0.4925(8) 0.3207(3) 0.1512(7) 0.038(3) Uani 1 1 d . . .
H36A H 0.4552 0.3369 0.1429 0.046 Uiso 1 1 calc R . .
C37A C 0.4944(9) 0.3048(3) 0.2284(8) 0.048(3) Uani 1 1 d . . .
H37A H 0.4591 0.3104 0.2730 0.058 Uiso 1 1 calc R . .
C38A C 0.5436(9) 0.3301(2) 0.0008(7) 0.033(2) Uani 1 1 d . . .
H38A H 0.4936 0.3229 -0.0510 0.039 Uiso 1 1 calc R . .
H38B H 0.5241 0.3487 0.0128 0.039 Uiso 1 1 calc R . .
N41A N 0.7148(7) 0.34098(16) 0.0345(6) 0.0260(17) Uani 1 1 d . . .
N42A N 0.6371(7) 0.33084(18) -0.0251(6) 0.0308(19) Uani 1 1 d . . .
C43A C 0.6655(9) 0.3202(2) -0.1003(7) 0.033(2) Uani 1 1 d . . .
H43A H 0.6239 0.3119 -0.1519 0.040 Uiso 1 1 calc R . .
C44A C 0.7635(11) 0.3236(2) -0.0870(8) 0.041(3) Uani 1 1 d . . .
H44A H 0.8049 0.3180 -0.1264 0.050 Uiso 1 1 calc R . .
C45A C 0.7918(8) 0.33736(19) -0.0024(7) 0.027(2) Uani 1 1 d . . .
N51A N 0.8872(6) 0.36225(16) 0.1214(6) 0.0241(16) Uani 1 1 d . . .
C52A C 0.8888(8) 0.3474(2) 0.0466(7) 0.029(2) Uani 1 1 d . . .
C53A C 0.9750(9) 0.3420(2) 0.0174(8) 0.035(2) Uani 1 1 d . . .
H53A H 0.9743 0.3314 -0.0357 0.042 Uiso 1 1 calc R . .
C54A C 1.0619(9) 0.3525(2) 0.0680(8) 0.037(3) Uani 1 1 d . . .
H54A H 1.1220 0.3489 0.0501 0.045 Uiso 1 1 calc R . .
C55A C 1.0614(8) 0.3682(2) 0.1444(8) 0.033(2) Uani 1 1 d . . .
H55A H 1.1207 0.3754 0.1795 0.040 Uiso 1 1 calc R . .
C56A C 0.9722(7) 0.3731(2) 0.1690(7) 0.027(2) Uani 1 1 d . . .
N61A N 0.8774(6) 0.39417(16) 0.2693(6) 0.0247(16) Uani 1 1 d . . .
N62A N 0.8951(6) 0.41254(17) 0.3385(6) 0.0277(17) Uani 1 1 d . . .
C63A C 0.9896(8) 0.4200(2) 0.3590(8) 0.034(2) Uani 1 1 d . . .
H63A H 1.0185 0.4324 0.4055 0.041 Uiso 1 1 calc R . .
C64A C 1.0369(8) 0.4068(2) 0.3017(8) 0.033(2) Uani 1 1 d . . .
H64A H 1.1045 0.4079 0.2998 0.040 Uiso 1 1 calc R . .
C65A C 0.9644(7) 0.3911(2) 0.2460(7) 0.028(2) Uani 1 1 d . . .
C71A C 0.8183(8) 0.4197(2) 0.3863(7) 0.027(2) Uani 1 1 d . . .
H71A H 0.7540 0.4191 0.3424 0.033 Uiso 1 1 calc R . .
H71B H 0.8291 0.4384 0.4093 0.033 Uiso 1 1 calc R . .
C72A C 0.8150(7) 0.4011(2) 0.4671(7) 0.028(2) Uani 1 1 d . . .
C73A C 0.8669(7) 0.3772(2) 0.4816(7) 0.028(2) Uani 1 1 d . . .
H73A H 0.9070 0.3718 0.4407 0.033 Uiso 1 1 calc R . .
C74A C 0.8601(8) 0.3612(2) 0.5567(7) 0.029(2) Uani 1 1 d . . .
H74A H 0.8951 0.3447 0.5661 0.035 Uiso 1 1 calc R . .
C75A C 0.8030(8) 0.3689(2) 0.6178(7) 0.032(2) Uani 1 1 d . . .
C76A C 0.7520(9) 0.3927(2) 0.6022(8) 0.036(2) Uani 1 1 d . . .
H76A H 0.7123 0.3981 0.6434 0.043 Uiso 1 1 calc R . .
C77A C 0.7571(8) 0.4090(2) 0.5276(8) 0.033(2) Uani 1 1 d . . .
H77A H 0.7215 0.4254 0.5180 0.040 Uiso 1 1 calc R . .
C78A C 0.7964(9) 0.3516(2) 0.6978(8) 0.036(2) Uani 1 1 d . . .
H78A H 0.8624 0.3444 0.7255 0.043 Uiso 1 1 calc R . .
H78B H 0.7744 0.3626 0.7449 0.043 Uiso 1 1 calc R . .
N81A N 0.7617(7) 0.30521(19) 0.6471(6) 0.0315(19) Uani 1 1 d . . .
N82A N 0.7274(7) 0.32894(18) 0.6712(6) 0.0309(19) Uani 1 1 d . . .
C83A C 0.6284(8) 0.3300(2) 0.6554(7) 0.033(2) Uani 1 1 d . . .
H83A H 0.5897 0.3448 0.6674 0.040 Uiso 1 1 calc R . .
C84A C 0.5942(9) 0.3054(2) 0.6183(7) 0.033(2) Uani 1 1 d . . .
C85A C 0.6797(9) 0.2907(2) 0.6160(6) 0.032(2) Uani 1 1 d . . .
N91A N 0.6020(10) 0.2501(2) 0.5547(6) 0.047(3) Uani 1 1 d . . .
C92A C 0.6867(11) 0.2629(2) 0.5793(7) 0.040(3) Uani 1 1 d . . .
C93A C 0.7770(12) 0.2524(3) 0.5686(8) 0.047(3) Uani 1 1 d . . .
H93A H 0.8362 0.2623 0.5879 0.056 Uiso 1 1 calc R . .
C94A C 0.7772(16) 0.2273(3) 0.5290(10) 0.066(5) Uani 1 1 d . . .
H94A H 0.8367 0.2195 0.5206 0.080 Uiso 1 1 calc R . .
C95A C 0.6904(15) 0.2141(3) 0.5021(9) 0.061(5) Uani 1 1 d . . .
H95A H 0.6891 0.1968 0.4745 0.073 Uiso 1 1 calc R . .
C96A C 0.6031(14) 0.2257(3) 0.5151(8) 0.059(4) Uani 1 1 d . . .
H96A H 0.5431 0.2162 0.4956 0.070 Uiso 1 1 calc R . .
N11B N 1.2458(7) 0.48852(19) 0.2423(6) 0.034(2) Uani 1 1 d . . .
C12B C 1.1945(8) 0.5011(2) 0.1671(8) 0.030(2) Uani 1 1 d . . .
C13B C 1.1848(8) 0.5292(2) 0.1675(8) 0.035(2) Uani 1 1 d . . .
H13B H 1.1486 0.5382 0.1146 0.043 Uiso 1 1 calc R . .
C14B C 1.2272(10) 0.5437(3) 0.2438(9) 0.046(3) Uani 1 1 d . . .
H14B H 1.2218 0.5628 0.2440 0.056 Uiso 1 1 calc R . .
C15B C 1.2782(11) 0.5301(3) 0.3211(10) 0.052(3) Uani 1 1 d . . .
H15B H 1.3064 0.5397 0.3756 0.062 Uiso 1 1 calc R . .
C16B C 1.2873(9) 0.5030(3) 0.3176(9) 0.042(3) Uani 1 1 d . . .
H16B H 1.3241 0.4938 0.3698 0.050 Uiso 1 1 calc R . .
N21B N 1.1301(6) 0.45953(18) 0.0985(6) 0.0300(18) Uani 1 1 d . . .
N22B N 1.0924(6) 0.45041(17) 0.0135(6) 0.0285(18) Uani 1 1 d . . .
C23B C 1.0889(7) 0.4698(2) -0.0509(8) 0.031(2) Uani 1 1 d . . .
H23B H 1.0654 0.4679 -0.1153 0.038 Uiso 1 1 calc R . .
C24B C 1.1252(9) 0.4925(2) -0.0057(8) 0.035(2) Uani 1 1 d . . .
H24B H 1.1327 0.5097 -0.0316 0.042 Uiso 1 1 calc R . .
C25B C 1.1495(8) 0.4852(2) 0.0878(8) 0.030(2) Uani 1 1 d . . .
C31B C 1.0585(7) 0.4227(2) -0.0004(8) 0.028(2) Uani 1 1 d . . .
H31C H 1.0961 0.4113 0.0495 0.034 Uiso 1 1 calc R . .
H31D H 1.0712 0.4160 -0.0594 0.034 Uiso 1 1 calc R . .
C32B C 0.9486(7) 0.4201(2) -0.0020(7) 0.0253(19) Uani 1 1 d . . .
C33B C 0.9074(7) 0.43297(19) 0.0643(7) 0.0233(18) Uani 1 1 d . . .
H33B H 0.9480 0.4432 0.1115 0.028 Uiso 1 1 calc R . .
C34B C 0.8081(8) 0.4309(2) 0.0613(7) 0.029(2) Uani 1 1 d . . .
H34B H 0.7810 0.4398 0.1065 0.034 Uiso 1 1 calc R . .
C35B C 0.7472(7) 0.4160(2) -0.0067(7) 0.0257(19) Uani 1 1 d . . .
C36B C 0.7883(7) 0.40295(19) -0.0720(7) 0.0249(19) Uani 1 1 d . . .
H36B H 0.7476 0.3925 -0.1184 0.030 Uiso 1 1 calc R . .
C37B C 0.8879(8) 0.40505(19) -0.0703(7) 0.028(2) Uani 1 1 d . . .
H37B H 0.9148 0.3962 -0.1157 0.033 Uiso 1 1 calc R . .
C38B C 0.6373(7) 0.4151(2) -0.0164(6) 0.0258(19) Uani 1 1 d . . .
H38C H 0.6069 0.4295 -0.0586 0.031 Uiso 1 1 calc R . .
H38D H 0.6124 0.3977 -0.0445 0.031 Uiso 1 1 calc R . .
N41B N 0.6224(6) 0.39819(17) 0.1326(6) 0.0254(17) Uani 1 1 d . . .
N42B N 0.6068(6) 0.41808(17) 0.0708(6) 0.0272(17) Uani 1 1 d . . .
C43B C 0.5597(8) 0.4387(2) 0.1007(8) 0.035(2) Uani 1 1 d . . .
H43B H 0.5411 0.4551 0.0686 0.042 Uiso 1 1 calc R . .
C44B C 0.5431(9) 0.4321(2) 0.1852(8) 0.038(3) Uani 1 1 d . . .
H44B H 0.5108 0.4426 0.2231 0.045 Uiso 1 1 calc R . .
C45B C 0.5843(7) 0.4066(2) 0.2034(7) 0.028(2) Uani 1 1 d . . .
N51B N 0.6517(6) 0.36752(17) 0.2852(5) 0.0251(16) Uani 1 1 d . . .
C52B C 0.5914(7) 0.3884(2) 0.2825(7) 0.027(2) Uani 1 1 d . . .
C53B C 0.5385(8) 0.3923(3) 0.3508(8) 0.037(3) Uani 1 1 d . . .
H53B H 0.4961 0.4073 0.3486 0.045 Uiso 1 1 calc R . .
C54B C 0.5485(8) 0.3740(3) 0.4213(8) 0.038(3) Uani 1 1 d . . .
H54B H 0.5142 0.3765 0.4692 0.046 Uiso 1 1 calc R . .
C55B C 0.6099(8) 0.3517(3) 0.4221(7) 0.034(2) Uani 1 1 d . . .
H55B H 0.6157 0.3384 0.4688 0.040 Uiso 1 1 calc R . .
C56B C 0.6623(7) 0.3495(2) 0.3521(7) 0.027(2) Uani 1 1 d . . .
N61B N 0.7731(7) 0.32551(17) 0.2771(6) 0.0295(18) Uani 1 1 d . . .
N62B N 0.8271(7) 0.30293(16) 0.2904(6) 0.0313(19) Uani 1 1 d . . .
C63B C 0.8182(9) 0.2904(2) 0.3691(7) 0.036(3) Uani 1 1 d . . .
H63B H 0.8499 0.2742 0.3930 0.044 Uiso 1 1 calc R . .
C64B C 0.7552(9) 0.3052(2) 0.4073(7) 0.034(2) Uani 1 1 d . . .
H64B H 0.7336 0.3015 0.4623 0.041 Uiso 1 1 calc R . .
C65B C 0.7289(8) 0.3272(2) 0.3481(7) 0.031(2) Uani 1 1 d . . .
C71B C 0.8945(9) 0.2963(2) 0.2308(8) 0.036(3) Uani 1 1 d . . .
H71C H 0.8677 0.3037 0.1687 0.044 Uiso 1 1 calc R . .
H71D H 0.8977 0.2766 0.2251 0.044 Uiso 1 1 calc R . .
C72B C 0.9964(9) 0.30690(19) 0.2643(7) 0.031(2) Uani 1 1 d . . .
C73B C 1.0714(10) 0.2975(2) 0.2242(8) 0.038(3) Uani 1 1 d . . .
H73B H 1.0571 0.2841 0.1778 0.046 Uiso 1 1 calc R . .
C74B C 1.1651(10) 0.3070(2) 0.2500(9) 0.045(3) Uani 1 1 d . . .
H74B H 1.2147 0.3002 0.2213 0.054 Uiso 1 1 calc R . .
C75B C 1.1890(10) 0.3268(2) 0.3187(8) 0.040(3) Uani 1 1 d . . .
C76B C 1.1160(10) 0.3362(2) 0.3611(8) 0.040(3) Uani 1 1 d . . .
H76B H 1.1312 0.3494 0.4081 0.048 Uiso 1 1 calc R . .
C77B C 1.0198(9) 0.3263(2) 0.3346(7) 0.034(2) Uani 1 1 d . . .
H77B H 0.9703 0.3326 0.3643 0.041 Uiso 1 1 calc R . .
C78B C 1.2933(10) 0.3384(3) 0.3463(10) 0.049(3) Uani 1 1 d . . .
H78C H 1.3096 0.3416 0.4135 0.059 Uiso 1 1 calc R . .
H78D H 1.3407 0.3252 0.3319 0.059 Uiso 1 1 calc R . .
N81B N 1.3144(7) 0.3637(2) 0.2109(7) 0.039(2) Uani 1 1 d . . .
N82B N 1.3028(8) 0.3636(2) 0.2985(7) 0.040(2) Uani 1 1 d . . .
C83B C 1.2872(8) 0.3887(3) 0.3278(8) 0.039(3) Uani 1 1 d . . .
H83B H 1.2757 0.3934 0.3863 0.047 Uiso 1 1 calc R . .
C84B C 1.2912(8) 0.4060(2) 0.2576(8) 0.033(2) Uani 1 1 d . . .
C85B C 1.3090(7) 0.3892(2) 0.1868(8) 0.031(2) Uani 1 1 d . . .
N91B N 1.3134(7) 0.4248(2) 0.0807(7) 0.036(2) Uani 1 1 d . . .
C92B C 1.3181(8) 0.3981(2) 0.0953(8) 0.035(2) Uani 1 1 d . . .
C93B C 1.3281(10) 0.3803(3) 0.0263(9) 0.048(3) Uani 1 1 d . . .
H93B H 1.3283 0.3615 0.0370 0.058 Uiso 1 1 calc R . .
C94B C 1.3377(13) 0.3901(4) -0.0586(9) 0.065(5) Uani 1 1 d . . .
H94B H 1.3454 0.3783 -0.1066 0.078 Uiso 1 1 calc R . .
C95B C 1.3356(10) 0.4180(3) -0.0709(9) 0.053(4) Uani 1 1 d . . .
H95B H 1.3442 0.4256 -0.1272 0.063 Uiso 1 1 calc R . .
C96B C 1.3209(8) 0.4343(3) -0.0010(9) 0.042(3) Uani 1 1 d . . .
H96B H 1.3160 0.4531 -0.0113 0.051 Uiso 1 1 calc R . .
Cl1 Cl 0.5786(2) 0.16049(8) 0.3017(2) 0.0519(8) Uani 1 1 d . . .
O11 O 0.5206(9) 0.1834(2) 0.3253(7) 0.061(3) Uani 1 1 d . . .
O12 O 0.5774(10) 0.1622(2) 0.2059(7) 0.069(3) Uani 1 1 d . . .
O13 O 0.5276(10) 0.1354(3) 0.3171(9) 0.077(3) Uani 1 1 d . . .
O14 O 0.6721(10) 0.1595(3) 0.3590(9) 0.079(4) Uani 1 1 d . . .
Cl2 Cl 0.9199(3) 0.22130(7) 0.3039(2) 0.0477(7) Uani 1 1 d . . .
O21 O 0.8223(11) 0.2325(3) 0.2745(11) 0.103(5) Uani 1 1 d . . .
O22 O 0.9742(16) 0.2347(2) 0.2504(10) 0.120(7) Uani 1 1 d . . .
O23 O 0.9545(8) 0.2268(2) 0.3956(7) 0.055(2) Uani 1 1 d . . .
O24 O 0.9200(7) 0.19328(17) 0.2845(6) 0.046(2) Uani 1 1 d . . .
Cl3 Cl 0.0255(3) 0.09926(11) 0.2364(3) 0.0758(12) Uani 1 1 d . . .
O31 O 0.1067(10) 0.0852(4) 0.2490(10) 0.119(7) Uani 1 1 d . . .
O32 O -0.0491(12) 0.0885(4) 0.2673(14) 0.144(9) Uani 1 1 d . . .
O33 O -0.0023(15) 0.1084(4) 0.1385(11) 0.133(7) Uani 1 1 d . . .
O34 O 0.0508(19) 0.1231(4) 0.2934(13) 0.164(11) Uani 1 1 d . . .
Cl4 Cl 0.5536(4) 0.47165(12) 0.4213(4) 0.0448(13) Uani 0.50 1 d PD . .
O41 O 0.4743(14) 0.4627(4) 0.3651(14) 0.080 Uiso 0.50 1 d PD . .
O42 O 0.5653(15) 0.4547(4) 0.4951(13) 0.080 Uiso 0.50 1 d PD . .
O43 O 0.6331(13) 0.4702(4) 0.3922(14) 0.080 Uiso 0.50 1 d PD . .
O44 O 0.5379(15) 0.4954(4) 0.4532(14) 0.080 Uiso 0.50 1 d PD . .
C1A C 0.7973(13) 0.1347(4) 0.1974(11) 0.069(5) Uani 1 1 d . . .
H111 H 0.8537 0.1434 0.2374 0.103 Uiso 1 1 calc R . .
H112 H 0.7936 0.1159 0.2160 0.103 Uiso 1 1 calc R . .
H113 H 0.7369 0.1440 0.2027 0.103 Uiso 1 1 calc R . .
N2A N 0.8083(13) 0.1358(3) 0.1039(11) 0.068(4) Uani 1 1 d . . .
O3A O 0.8565(16) 0.1502(4) 0.0734(12) 0.130(8) Uani 1 1 d . . .
O4A O 0.7551(13) 0.1187(4) 0.0523(11) 0.116(6) Uani 1 1 d . . .
C1B C 0.5437(13) 0.0931(4) 0.1495(10) 0.064(4) Uani 1 1 d . . .
H121 H 0.4777 0.0888 0.1140 0.095 Uiso 1 1 calc R . .
H122 H 0.5922 0.0888 0.1128 0.095 Uiso 1 1 calc R . .
H123 H 0.5475 0.1122 0.1652 0.095 Uiso 1 1 calc R . .
N2B N 0.5637(10) 0.0774(3) 0.2320(9) 0.061(3) Uani 1 1 d . . .
O3B O 0.6473(11) 0.0758(4) 0.2738(11) 0.109(6) Uani 1 1 d . . .
O4B O 0.4960(13) 0.0682(3) 0.2585(10) 0.098(5) Uani 1 1 d . . .
Cl5 Cl 0.5678(5) 0.49147(12) -0.0956(5) 0.0531(17) Uani 0.50 1 d PD . .
O51 O 0.5871(15) 0.5147(4) -0.1349(14) 0.080 Uiso 0.50 1 d PD . .
O52 O 0.6490(13) 0.4803(4) -0.0443(14) 0.080 Uiso 0.50 1 d PD . .
O53 O 0.5271(15) 0.4732(4) -0.1641(13) 0.080 Uiso 0.50 1 d PD . .
O54 O 0.4971(14) 0.4955(4) -0.0454(14) 0.080 Uiso 0.50 1 d PD . .
C200 C 1.3206(17) 0.4468(5) 0.5512(14) 0.100 Uiso 1 1 d DU . .
H20A H 1.3375 0.4652 0.5729 0.150 Uiso 1 1 calc R . .
H20B H 1.3614 0.4416 0.5082 0.150 Uiso 1 1 calc R . .
H20C H 1.3324 0.4345 0.6037 0.150 Uiso 1 1 calc R . .
N200 N 1.2330(8) 0.4459(2) 0.5119(7) 0.040(2) Uiso 1 1 d DU . .
O201 O 1.2110(11) 0.4470(3) 0.4304(9) 0.100 Uiso 1 1 d DU . .
O200 O 1.1706(10) 0.4496(3) 0.5511(11) 0.100 Uiso 1 1 d DU . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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
N51A Hg1 N51B 155.1(3) . . ?
N51A Hg1 N41B 126.1(3) . . ?
N51B Hg1 N41B 70.7(3) . . ?
N51A Hg1 N41A 70.5(3) . . ?
N51B Hg1 N41A 129.4(3) . . ?
N41B Hg1 N41A 98.4(3) . . ?
N51A Hg1 N61B 97.1(3) . . ?
N51B Hg1 N61B 68.6(3) . . ?
N41B Hg1 N61B 136.8(3) . . ?
N41A Hg1 N61B 96.3(3) . . ?
N51A Hg1 N61A 69.2(3) . . ?
N51B Hg1 N61A 91.5(3) . . ?
N41B Hg1 N61A 98.8(3) . . ?
N41A Hg1 N61A 139.0(3) . . ?
N61B Hg1 N61A 96.1(3) . . ?
C84A Hg2 N11A 171.6(5) . . ?
C84A Hg2 N21A 116.5(4) . . ?
N11A Hg2 N21A 70.2(4) . . ?
C84B Hg3 N11B 174.0(4) . . ?
C84B Hg3 N21B 113.7(4) . . ?
N11B Hg3 N21B 70.7(3) . . ?
C16A N11A C12A 119.8(11) . . ?
C16A N11A Hg2 117.2(8) . . ?
C12A N11A Hg2 123.0(9) . . ?
N11A C12A C13A 120.2(11) . . ?
N11A C12A C25A 118.0(10) . . ?
C13A C12A C25A 121.8(10) . . ?
C14A C13A C12A 119.4(11) . . ?
C13A C14A C15A 119.3(12) . . ?
C16A C15A C14A 118.8(12) . . ?
N11A C16A C15A 122.4(12) . . ?
C25A N21A N22A 105.2(10) . . ?
C25A N21A Hg2 103.2(7) . . ?
N22A N21A Hg2 142.3(8) . . ?
N21A N22A C23A 111.1(10) . . ?
N21A N22A C31A 122.0(10) . . ?
C23A N22A C31A 126.8(11) . . ?
C24A C23A N22A 107.3(11) . . ?
C23A C24A C25A 105.0(11) . . ?
N21A C25A C24A 111.3(11) . . ?
N21A C25A C12A 121.0(10) . . ?
C24A C25A C12A 127.6(10) . . ?
N22A C31A C32A 111.8(10) . . ?
C33A C32A C37A 118.7(11) . . ?
C33A C32A C31A 119.6(12) . . ?
C37A C32A C31A 121.7(12) . . ?
C32A C33A C34A 120.9(12) . . ?
C35A C34A C33A 120.8(11) . . ?
C34A C35A C36A 118.5(10) . . ?
C34A C35A C38A 120.8(9) . . ?
C36A C35A C38A 120.7(10) . . ?
C35A C36A C37A 120.0(11) . . ?
C32A C37A C36A 121.2(11) . . ?
N42A C38A C35A 112.8(9) . . ?
C45A N41A N42A 106.6(8) . . ?
C45A N41A Hg1 115.6(7) . . ?
N42A N41A Hg1 137.6(7) . . ?
N41A N42A C43A 110.6(9) . . ?
N41A N42A C38A 118.7(8) . . ?
C43A N42A C38A 130.3(9) . . ?
C44A C43A N42A 107.0(10) . . ?
C43A C44A C45A 105.8(10) . . ?
N41A C45A C44A 109.9(10) . . ?
N41A C45A C52A 119.2(9) . . ?
C44A C45A C52A 130.8(10) . . ?
C52A N51A C56A 118.9(9) . . ?
C52A N51A Hg1 119.4(7) . . ?
C56A N51A Hg1 121.3(6) . . ?
N51A C52A C53A 122.5(11) . . ?
N51A C52A C45A 114.7(9) . . ?
C53A C52A C45A 122.8(10) . . ?
C54A C53A C52A 118.2(10) . . ?
C55A C54A C53A 120.1(10) . . ?
C54A C55A C56A 118.7(11) . . ?
N51A C56A C55A 121.5(10) . . ?
N51A C56A C65A 116.4(9) . . ?
C55A C56A C65A 122.1(10) . . ?
C65A N61A N62A 104.3(8) . . ?
C65A N61A Hg1 112.6(7) . . ?
N62A N61A Hg1 143.1(6) . . ?
C63A N62A N61A 111.6(9) . . ?
C63A N62A C71A 127.8(9) . . ?
N61A N62A C71A 120.3(8) . . ?
N62A C63A C64A 108.0(10) . . ?
C63A C64A C65A 104.9(10) . . ?
N61A C65A C64A 111.2(10) . . ?
N61A C65A C56A 119.5(9) . . ?
C64A C65A C56A 129.3(10) . . ?
N62A C71A C72A 112.7(8) . . ?
C73A C72A C77A 120.0(10) . . ?
C73A C72A C71A 122.8(9) . . ?
C77A C72A C71A 117.1(9) . . ?
C72A C73A C74A 119.6(9) . . ?
C75A C74A C73A 121.0(10) . . ?
C76A C75A C74A 118.5(10) . . ?
C76A C75A C78A 121.0(10) . . ?
C74A C75A C78A 120.5(11) . . ?
C75A C76A C77A 121.6(10) . . ?
C76A C77A C72A 119.2(10) . . ?
N82A C78A C75A 112.0(9) . . ?
C85A N81A N82A 103.6(9) . . ?
C83A N82A N81A 113.4(9) . . ?
C83A N82A C78A 126.6(10) . . ?
N81A N82A C78A 119.3(9) . . ?
N82A C83A C84A 106.5(10) . . ?
C83A C84A C85A 104.5(10) . . ?
C83A C84A Hg2 129.5(10) . . ?
C85A C84A Hg2 126.0(8) . . ?
N81A C85A C84A 112.1(10) . . ?
N81A C85A C92A 120.2(11) . . ?
C84A C85A C92A 127.7(11) . . ?
C92A N91A C96A 117.5(14) . . ?
N91A C92A C93A 123.9(12) . . ?
N91A C92A C85A 115.0(12) . . ?
C93A C92A C85A 121.0(11) . . ?
C94A C93A C92A 118.0(15) . . ?
C95A C94A C93A 118.7(17) . . ?
C94A C95A C96A 120.3(13) . . ?
N91A C96A C95A 121.6(15) . . ?
C12B N11B C16B 119.9(10) . . ?
C12B N11B Hg3 121.0(8) . . ?
C16B N11B Hg3 119.1(8) . . ?
N11B C12B C13B 119.6(10) . . ?
N11B C12B C25B 118.9(10) . . ?
C13B C12B C25B 121.5(10) . . ?
C14B C13B C12B 120.3(11) . . ?
C13B C14B C15B 118.8(12) . . ?
C16B C15B C14B 119.2(12) . . ?
N11B C16B C15B 122.2(12) . . ?
C25B N21B N22B 105.2(9) . . ?
C25B N21B Hg3 101.8(7) . . ?
N22B N21B Hg3 138.8(7) . . ?
N21B N22B C23B 111.9(9) . . ?
N21B N22B C31B 120.3(8) . . ?
C23B N22B C31B 127.7(9) . . ?
N22B C23B C24B 106.9(10) . . ?
C23B C24B C25B 105.0(10) . . ?
N21B C25B C24B 110.9(10) . . ?
N21B C25B C12B 119.6(10) . . ?
C24B C25B C12B 129.4(10) . . ?
N22B C31B C32B 111.9(8) . . ?
C37B C32B C33B 118.9(9) . . ?
C37B C32B C31B 120.2(9) . . ?
C33B C32B C31B 120.9(9) . . ?
C34B C33B C32B 120.3(9) . . ?
C33B C34B C35B 121.1(9) . . ?
C34B C35B C36B 118.7(9) . . ?
C34B C35B C38B 122.5(9) . . ?
C36B C35B C38B 118.7(9) . . ?
C37B C36B C35B 120.8(9) . . ?
C36B C37B C32B 120.2(9) . . ?
N42B C38B C35B 113.3(8) . . ?
N42B N41B C45B 105.9(8) . . ?
N42B N41B Hg1 134.3(6) . . ?
C45B N41B Hg1 113.5(6) . . ?
N41B N42B C43B 110.9(9) . . ?
N41B N42B C38B 120.0(8) . . ?
C43B N42B C38B 129.0(9) . . ?
N42B C43B C44B 108.1(10) . . ?
C43B C44B C45B 104.7(10) . . ?
N41B C45B C44B 110.3(9) . . ?
N41B C45B C52B 117.7(9) . . ?
C44B C45B C52B 132.0(10) . . ?
C56B N51B C52B 121.3(9) . . ?
C56B N51B Hg1 121.1(7) . . ?
C52B N51B Hg1 117.5(7) . . ?
N51B C52B C53B 121.0(10) . . ?
N51B C52B C45B 116.0(9) . . ?
C53B C52B C45B 123.0(10) . . ?
C54B C53B C52B 119.1(11) . . ?
C53B C54B C55B 119.5(10) . . ?
C56B C55B C54B 118.0(10) . . ?
N51B C56B C55B 121.1(10) . . ?
N51B C56B C65B 117.0(9) . . ?
C55B C56B C65B 122.0(10) . . ?
C65B N61B N62B 106.0(8) . . ?
C65B N61B Hg1 113.5(7) . . ?
N62B N61B Hg1 140.2(6) . . ?
N61B N62B C63B 111.1(9) . . ?
N61B N62B C71B 120.8(8) . . ?
C63B N62B C71B 127.6(10) . . ?
N62B C63B C64B 107.3(10) . . ?
C63B C64B C65B 105.3(9) . . ?
N61B C65B C64B 110.3(10) . . ?
N61B C65B C56B 119.2(9) . . ?
C64B C65B C56B 130.5(10) . . ?
N62B C71B C72B 114.0(10) . . ?
C73B C72B C77B 118.2(12) . . ?
C73B C72B C71B 119.1(10) . . ?
C77B C72B C71B 122.7(10) . . ?
C74B C73B C72B 121.7(11) . . ?
C73B C74B C75B 120.6(11) . . ?
C76B C75B C74B 119.0(13) . . ?
C76B C75B C78B 119.7(12) . . ?
C74B C75B C78B 121.3(11) . . ?
C75B C76B C77B 120.1(12) . . ?
C76B C77B C72B 120.3(11) . . ?
N82B C78B C75B 111.9(10) . . ?
C85B N81B N82B 104.8(10) . . ?
N81B N82B C83B 111.6(9) . . ?
N81B N82B C78B 121.2(11) . . ?
C83B N82B C78B 126.5(11) . . ?
N82B C83B C84B 107.3(11) . . ?
C83B C84B C85B 104.1(10) . . ?
C83B C84B Hg3 132.3(10) . . ?
C85B C84B Hg3 123.5(8) . . ?
N81B C85B C84B 112.2(10) . . ?
N81B C85B C92B 122.3(11) . . ?
C84B C85B C92B 125.6(10) . . ?
C96B N91B C92B 119.0(11) . . ?
N91B C92B C93B 121.3(11) . . ?
N91B C92B C85B 116.0(10) . . ?
C93B C92B C85B 122.7(11) . . ?
C92B C93B C94B 119.8(13) . . ?
C93B C94B C95B 117.6(13) . . ?
C96B C95B C94B 119.3(13) . . ?
N91B C96B C95B 122.9(13) . . ?
O14 Cl1 O12 114.9(8) . . ?
O14 Cl1 O13 107.0(8) . . ?
O12 Cl1 O13 107.6(7) . . ?
O14 Cl1 O11 111.5(7) . . ?
O12 Cl1 O11 107.7(7) . . ?
O13 Cl1 O11 107.9(7) . . ?
O23 Cl2 O22 111.1(9) . . ?
O23 Cl2 O24 112.3(6) . . ?
O22 Cl2 O24 109.3(7) . . ?
O23 Cl2 O21 109.3(8) . . ?
O22 Cl2 O21 103.6(11) . . ?
O24 Cl2 O21 110.9(7) . . ?
O31 Cl3 O32 116.6(12) . . ?
O31 Cl3 O34 105.1(13) . . ?
O32 Cl3 O34 103.6(15) . . ?
O31 Cl3 O33 109.7(12) . . ?
O32 Cl3 O33 113.6(12) . . ?
O34 Cl3 O33 107.3(11) . . ?
O43 Cl4 O41 116.0(11) . . ?
O43 Cl4 O44 113.6(11) . . ?
O41 Cl4 O44 110.7(10) . . ?
O43 Cl4 O42 106.0(10) . . ?
O41 Cl4 O42 103.9(10) . . ?
O44 Cl4 O42 105.5(10) . . ?
O3A N2A O4A 119.7(17) . . ?
O3A N2A C1A 127.3(17) . . ?
O4A N2A C1A 113.0(15) . . ?
O4B N2B O3B 123.4(17) . . ?
O4B N2B C1B 118.3(15) . . ?
O3B N2B C1B 118.1(16) . . ?
O52 Cl5 O51 112.4(10) . . ?
O52 Cl5 O54 111.5(10) . . ?
O51 Cl5 O54 110.1(10) . . ?
O52 Cl5 O53 107.9(10) . . ?
O51 Cl5 O53 109.2(10) . . ?
O54 Cl5 O53 105.5(10) . . ?
Cl5 O54 O54 132(2) . 3_665 ?
O200 N200 O201 116.7(15) . . ?
O200 N200 C200 121.8(13) . . ?
O201 N200 C200 119.6(13) . . ?
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
Hg1 N51A 2.294(8) . ?
Hg1 N51B 2.315(8) . ?
Hg1 N41B 2.348(8) . ?
Hg1 N41A 2.363(8) . ?
Hg1 N61B 2.486(8) . ?
Hg1 N61A 2.526(8) . ?
Hg2 C84A 2.024(11) . ?
Hg2 N11A 2.130(10) . ?
Hg2 N21A 2.680(9) . ?
Hg3 C84B 2.040(11) . ?
Hg3 N11B 2.124(10) . ?
Hg3 N21B 2.642(9) . ?
N11A C16A 1.350(17) . ?
N11A C12A 1.359(14) . ?
C12A C13A 1.402(16) . ?
C12A C25A 1.460(17) . ?
C13A C14A 1.386(19) . ?
C14A C15A 1.396(19) . ?
C15A C16A 1.367(18) . ?
N21A C25A 1.312(14) . ?
N21A N22A 1.342(15) . ?
N22A C23A 1.366(15) . ?
N22A C31A 1.484(16) . ?
C23A C24A 1.337(19) . ?
C24A C25A 1.408(16) . ?
C31A C32A 1.532(17) . ?
C32A C33A 1.372(17) . ?
C32A C37A 1.380(19) . ?
C33A C34A 1.388(16) . ?
C34A C35A 1.385(16) . ?
C35A C36A 1.391(15) . ?
C35A C38A 1.526(15) . ?
C36A C37A 1.392(18) . ?
C38A N42A 1.437(15) . ?
N41A C45A 1.321(13) . ?
N41A N42A 1.342(12) . ?
N42A C43A 1.373(13) . ?
C43A C44A 1.349(18) . ?
C44A C45A 1.414(15) . ?
C45A C52A 1.479(16) . ?
N51A C52A 1.341(13) . ?
N51A C56A 1.355(13) . ?
C52A C53A 1.389(15) . ?
C53A C54A 1.383(18) . ?
C54A C55A 1.381(17) . ?
C55A C56A 1.391(15) . ?
C56A C65A 1.479(15) . ?
N61A C65A 1.340(13) . ?
N61A N62A 1.360(12) . ?
N62A C63A 1.340(14) . ?
N62A C71A 1.454(13) . ?
C63A C64A 1.356(16) . ?
C64A C65A 1.400(15) . ?
C71A C72A 1.529(14) . ?
C72A C73A 1.382(14) . ?
C72A C77A 1.391(14) . ?
C73A C74A 1.394(15) . ?
C74A C75A 1.386(15) . ?
C75A C76A 1.376(17) . ?
C75A C78A 1.490(15) . ?
C76A C77A 1.391(16) . ?
C78A N82A 1.480(13) . ?
N81A C85A 1.347(14) . ?
N81A N82A 1.352(13) . ?
N82A C83A 1.351(15) . ?
C83A C84A 1.387(15) . ?
C84A C85A 1.404(17) . ?
C85A C92A 1.502(16) . ?
N91A C92A 1.322(16) . ?
N91A C96A 1.353(17) . ?
C92A C93A 1.40(2) . ?
C93A C94A 1.38(2) . ?
C94A C95A 1.36(3) . ?
C95A C96A 1.40(2) . ?
N11B C12B 1.347(14) . ?
N11B C16B 1.353(16) . ?
C12B C13B 1.405(15) . ?
C12B C25B 1.447(15) . ?
C13B C14B 1.369(17) . ?
C14B C15B 1.39(2) . ?
C15B C16B 1.362(18) . ?
N21B C25B 1.325(14) . ?
N21B N22B 1.340(13) . ?
N22B C23B 1.356(14) . ?
N22B C31B 1.460(13) . ?
C23B C24B 1.358(16) . ?
C24B C25B 1.409(16) . ?
C31B C32B 1.532(13) . ?
C32B C37B 1.394(15) . ?
C32B C33B 1.399(13) . ?
C33B C34B 1.380(14) . ?
C34B C35B 1.387(15) . ?
C35B C36B 1.394(14) . ?
C35B C38B 1.508(14) . ?
C36B C37B 1.387(15) . ?
C38B N42B 1.459(12) . ?
N41B N42B 1.337(12) . ?
N41B C45B 1.347(13) . ?
N42B C43B 1.347(13) . ?
C43B C44B 1.368(16) . ?
C44B C45B 1.396(15) . ?
C45B C52B 1.473(14) . ?
N51B C56B 1.326(13) . ?
N51B C52B 1.333(13) . ?
C52B C53B 1.393(14) . ?
C53B C54B 1.373(18) . ?
C54B C55B 1.403(18) . ?
C55B C56B 1.401(14) . ?
C56B C65B 1.457(15) . ?
N61B C65B 1.335(14) . ?
N61B N62B 1.344(12) . ?
N62B C63B 1.358(13) . ?
N62B C71B 1.464(14) . ?
C63B C64B 1.364(17) . ?
C64B C65B 1.403(15) . ?
C71B C72B 1.496(18) . ?
C72B C73B 1.392(15) . ?
C72B C77B 1.409(15) . ?
C73B C74B 1.36(2) . ?
C74B C75B 1.408(19) . ?
C75B C76B 1.389(16) . ?
C75B C78B 1.54(2) . ?
C76B C77B 1.403(18) . ?
C78B N82B 1.461(16) . ?
N81B C85B 1.318(15) . ?
N81B N82B 1.348(14) . ?
N82B C83B 1.359(16) . ?
C83B C84B 1.364(16) . ?
C84B C85B 1.408(16) . ?
C85B C92B 1.465(15) . ?
N91B C96B 1.329(16) . ?
N91B C92B 1.349(15) . ?
C92B C93B 1.386(18) . ?
C93B C94B 1.39(2) . ?
C94B C95B 1.40(2) . ?
C95B C96B 1.37(2) . ?
Cl1 O14 1.396(13) . ?
Cl1 O12 1.427(10) . ?
Cl1 O13 1.482(12) . ?
Cl1 O11 1.484(11) . ?
Cl2 O23 1.374(10) . ?
Cl2 O22 1.383(13) . ?
Cl2 O24 1.425(9) . ?
Cl2 O21 1.448(14) . ?
Cl3 O31 1.310(15) . ?
Cl3 O32 1.338(14) . ?
Cl3 O34 1.46(2) . ?
Cl3 O33 1.498(16) . ?
Cl4 O43 1.276(17) . ?
Cl4 O41 1.312(17) . ?
Cl4 O44 1.312(17) . ?
Cl4 O42 1.370(17) . ?
C1A N2A 1.44(2) . ?
N2A O3A 1.143(19) . ?
N2A O4A 1.27(2) . ?
C1B N2B 1.430(19) . ?
N2B O4B 1.192(18) . ?
N2B O3B 1.200(17) . ?
Cl5 O52 1.342(17) . ?
Cl5 O51 1.349(17) . ?
Cl5 O54 1.376(17) . ?
Cl5 O53 1.393(17) . ?
O54 O54 1.41(4) 3_665 ?
C200 N200 1.24(2) . ?
N200 O200 1.162(13) . ?
N200 O201 1.187(13) . ?
