#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:09:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179954 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/49/7024970.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_7024970
loop_
_publ_author_name
'Ma, Yun-Sheng'
'Song, You'
'Tang, Xiao-Yan'
'Yuan, Rong-Xin'
_publ_section_title
;
 Synthesis and structural and magnetic characterization of a
 hexadecanuclear cobalt phosphonate compound.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6262
_journal_page_last               6265
_journal_paper_doi               10.1039/b923494b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C122 H98 Cl22 Co16 N22 O38 P2, 10(C H2 Cl2), 2(H2 O)'
_chemical_formula_sum            'C132 H122 Cl42 Co16 N22 O40 P2'
_chemical_formula_weight         5150.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.12(3)
_cell_angle_beta                 101.56(3)
_cell_angle_gamma                93.29(3)
_cell_formula_units_Z            1
_cell_length_a                   14.783(3)
_cell_length_b                   15.607(3)
_cell_length_c                   21.545(4)
_cell_measurement_temperature    291(2)
_cell_volume                     4802.3(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'Bruker SHELXTL/PC and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40839
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.015
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.718
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         16833
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0890P)²+15.9340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                10943
_reflns_number_total             16833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923494b.txt
_cod_data_source_block           t
_cod_original_cell_volume        4802.4(17)
_cod_database_code               7024970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.19418(7) 0.66671(7) 0.27003(5) 0.0320(3) Uani 1 1 d U
Co2 Co -0.00441(7) 0.55696(7) 0.26170(5) 0.0326(3) Uani 1 1 d .
Co3 Co 0.18336(7) 0.45073(7) 0.25201(5) 0.0344(3) Uani 1 1 d .
Co4 Co 0.17029(7) 0.63858(6) 0.04043(5) 0.0289(2) Uani 1 1 d U
Co5 Co 0.37595(7) 0.57052(7) 0.25100(5) 0.0345(3) Uani 1 1 d .
Co6 Co -0.01122(7) 0.42159(6) 0.13114(5) 0.0297(2) Uani 1 1 d .
Co7 Co 0.33417(7) 0.73567(7) 0.15664(5) 0.0340(3) Uani 1 1 d .
Co8 Co 0.28338(8) 0.85086(7) 0.27995(6) 0.0452(3) Uani 1 1 d .
P1 P 0.02153(13) 0.63308(12) 0.13941(9) 0.0280(4) Uani 1 1 d U
N1 N 0.2396(5) 0.8362(4) -0.0058(3) 0.0440(18) Uani 1 1 d .
N2 N 0.4206(5) 0.8492(5) 0.1650(4) 0.0567(18) Uani 1 1 d U
N3 N 0.5201(4) 0.6256(4) 0.2904(3) 0.0380(16) Uani 1 1 d U
N4 N 0.3708(5) 0.8158(5) 0.3568(3) 0.0451(18) Uani 1 1 d .
N5 N 0.1680(5) 0.9009(5) 0.3009(4) 0.056(2) Uani 1 1 d .
N6 N 0.3873(4) 0.5121(4) 0.1533(3) 0.0343(15) Uani 1 1 d .
N7 N 0.2443(4) 0.4318(4) 0.3435(3) 0.0379(16) Uani 1 1 d .
N8 N 0.0175(4) 0.5755(4) 0.3626(3) 0.0383(16) Uani 1 1 d .
N9 N -0.1427(4) 0.5488(4) 0.2174(3) 0.0346(15) Uani 1 1 d .
N10 N -0.0127(4) 0.2811(4) 0.1160(3) 0.0340(15) Uani 1 1 d .
N11 N 0.2122(4) 0.3479(4) 0.1872(3) 0.0339(15) Uani 1 1 d .
O1 O 0.0546(3) 0.6372(3) 0.2130(2) 0.0331(12) Uani 1 1 d .
O2 O -0.0241(3) 0.5436(3) 0.1084(2) 0.0322(12) Uani 1 1 d .
O3 O 0.1024(3) 0.6632(3) 0.1128(2) 0.0343(12) Uani 1 1 d .
O4 O 0.2385(4) 0.7505(3) 0.2119(3) 0.0340(13) Uani 1 1 d .
H4A H 0.195(6) 0.746(6) 0.189(4) 0.051 Uiso 1 1 d .
O5 O 0.2342(3) 0.5559(3) 0.2232(2) 0.0300(12) Uani 1 1 d .
H5A H 0.221(6) 0.562(5) 0.187(4) 0.045 Uiso 1 1 d .
O6 O 0.0426(3) 0.4443(3) 0.2312(2) 0.0310(12) Uani 1 1 d D
H6A H 0.014(3) 0.403(3) 0.243(3) 0.046 Uiso 1 1 d D
O7 O 0.2416(4) 0.7648(3) 0.0793(2) 0.0380(13) Uani 1 1 d .
O8 O 0.3547(5) 0.9258(4) 0.2390(3) 0.069(2) Uani 1 1 d .
O9 O 0.4247(4) 0.6893(3) 0.2242(3) 0.0423(14) Uani 1 1 d .
O10 O 0.3298(4) 0.6701(3) 0.3235(3) 0.0406(14) Uani 1 1 d .
O11 O 0.1651(4) 0.7692(4) 0.3324(3) 0.0539(16) Uani 1 1 d U
O12 O 0.2927(3) 0.6100(3) 0.1095(2) 0.0333(12) Uani 1 1 d .
O13 O 0.3656(4) 0.4759(4) 0.3029(3) 0.0530(15) Uani 1 1 d U
O14 O 0.1424(4) 0.5798(3) 0.3203(2) 0.0356(13) Uani 1 1 d U
O15 O -0.1435(3) 0.4183(4) 0.1521(3) 0.0386(13) Uani 1 1 d U
O16 O -0.0510(4) 0.3521(3) 0.0325(2) 0.0357(13) Uani 1 1 d .
O17 O 0.1284(2) 0.42865(19) 0.12057(14) 0.0329(12) Uani 1 1 d U
O18 O 0.2423(2) 0.65397(19) -0.03397(14) 0.0395(13) Uani 1 1 d RU
H18A H 0.2447 0.7091 -0.0300 0.059 Uiso 1 1 d R
H18B H 0.2099 0.6323 -0.0706 0.059 Uiso 1 1 d R
O19 O 0.1352(2) 0.50698(19) 0.01417(14) 0.0344(12) Uani 1 1 d R
H19B H 0.1175 0.4763 0.0398 0.052 Uiso 1 1 d R
H19A H 0.0928 0.4827 -0.0171 0.052 Uiso 1 1 d R
C1 C -0.0620(6) 0.7131(5) 0.1306(4) 0.0393(17) Uani 1 1 d U
C2 C -0.0236(7) 0.8062(5) 0.1610(5) 0.053(2) Uani 1 1 d U
H2A H -0.0093 0.8100 0.2073 0.064 Uiso 1 1 calc R
H2B H 0.0334 0.8202 0.1474 0.064 Uiso 1 1 calc R
C3 C -0.0918(8) 0.8714(7) 0.1423(7) 0.089(3) Uani 1 1 d U
H3A H -0.0762 0.9237 0.1739 0.107 Uiso 1 1 calc R
H3B H -0.0842 0.8868 0.1015 0.107 Uiso 1 1 calc R
C4 C -0.1855(8) 0.8438(8) 0.1371(7) 0.092(3) Uani 1 1 d U
H4C H -0.2225 0.8873 0.1194 0.111 Uiso 1 1 calc R
H4B H -0.1957 0.8426 0.1801 0.111 Uiso 1 1 calc R
C5 C -0.2226(7) 0.7555(7) 0.0968(5) 0.067(2) Uani 1 1 d U
H5B H -0.2767 0.7332 0.1106 0.080 Uiso 1 1 calc R
H5C H -0.2413 0.7622 0.0521 0.080 Uiso 1 1 calc R
C6 C -0.1505(6) 0.6925(6) 0.1037(4) 0.0460(19) Uani 1 1 d U
H6 H -0.1692 0.6343 0.0877 0.055 Uiso 1 1 calc R
C7 C 0.2340(5) 0.8378(5) 0.0566(4) 0.0364(19) Uani 1 1 d .
C8 C 0.2198(6) 0.9143(6) 0.0934(5) 0.056(3) Uani 1 1 d .
H8 H 0.2162 0.9152 0.1361 0.067 Uiso 1 1 calc R
C9 C 0.2112(8) 0.9886(7) 0.0663(6) 0.075(3) Uani 1 1 d U
H9 H 0.2039 1.0406 0.0911 0.090 Uiso 1 1 calc R
C10 C 0.2131(8) 0.9865(7) 0.0026(6) 0.075(3) Uani 1 1 d U
H10 H 0.2052 1.0358 -0.0169 0.090 Uiso 1 1 calc R
C11 C 0.2271(7) 0.9098(6) -0.0309(5) 0.058(3) Uani 1 1 d .
C12 C 0.4158(8) 0.9213(7) 0.2049(6) 0.066(2) Uani 1 1 d U
C13 C 0.4789(9) 0.9946(8) 0.2092(7) 0.095(3) Uani 1 1 d U
H13 H 0.4728 1.0473 0.2335 0.114 Uiso 1 1 calc R
C14 C 0.5497(10) 0.9855(9) 0.1765(7) 0.108(3) Uani 1 1 d U
H14 H 0.5955 1.0310 0.1824 0.129 Uiso 1 1 calc R
C15 C 0.5542(9) 0.9095(8) 0.1346(7) 0.100(3) Uani 1 1 d U
H15 H 0.5996 0.9042 0.1103 0.120 Uiso 1 1 calc R
C16 C 0.4883(8) 0.8439(7) 0.1315(6) 0.075(2) Uani 1 1 d U
C17 C 0.5037(5) 0.6982(5) 0.2650(4) 0.0353(19) Uani 1 1 d .
C18 C 0.5654(6) 0.7726(6) 0.2850(4) 0.050(2) Uani 1 1 d .
H18 H 0.5537 0.8228 0.2673 0.060 Uiso 1 1 calc R
C19 C 0.6429(6) 0.7704(6) 0.3305(5) 0.059(3) Uani 1 1 d .
H19 H 0.6843 0.8198 0.3446 0.071 Uiso 1 1 calc R
C20 C 0.6606(6) 0.6954(6) 0.3561(4) 0.052(2) Uani 1 1 d .
H20 H 0.7138 0.6930 0.3870 0.062 Uiso 1 1 calc R
C21 C 0.5985(5) 0.6259(6) 0.3349(4) 0.042(2) Uani 1 1 d U
C22 C 0.3810(6) 0.7311(6) 0.3653(4) 0.045(2) Uani 1 1 d U
C23 C 0.4430(6) 0.7109(6) 0.4171(4) 0.052(2) Uani 1 1 d U
H23 H 0.4469 0.6532 0.4229 0.062 Uiso 1 1 calc R
C24 C 0.4989(8) 0.7751(8) 0.4597(5) 0.076(3) Uani 1 1 d .
H24 H 0.5431 0.7616 0.4933 0.092 Uiso 1 1 calc R
C25 C 0.4880(8) 0.8618(7) 0.4515(5) 0.075(3) Uani 1 1 d .
H25 H 0.5239 0.9071 0.4802 0.090 Uiso 1 1 calc R
C26 C 0.4252(7) 0.8780(7) 0.4018(5) 0.067(3) Uani 1 1 d .
C27 C 0.1263(6) 0.8401(6) 0.3285(4) 0.051(2) Uani 1 1 d U
C28 C 0.0482(8) 0.8585(8) 0.3546(6) 0.083(4) Uani 1 1 d .
H28 H 0.0228 0.8209 0.3777 0.099 Uiso 1 1 calc R
C29 C 0.0114(9) 0.9364(9) 0.3438(8) 0.106(5) Uani 1 1 d .
H29 H -0.0423 0.9495 0.3580 0.127 Uiso 1 1 calc R
C30 C 0.0521(11) 0.9963(9) 0.3122(8) 0.109(5) Uani 1 1 d .
H30 H 0.0264 1.0478 0.3047 0.130 Uiso 1 1 calc R
C31 C 0.1282(8) 0.9751(7) 0.2940(6) 0.077(3) Uani 1 1 d .
C32 C 0.3450(5) 0.5470(5) 0.1016(4) 0.0342(19) Uani 1 1 d .
C33 C 0.3576(6) 0.5140(6) 0.0406(4) 0.046(2) Uani 1 1 d .
H33 H 0.3295 0.5384 0.0054 0.056 Uiso 1 1 calc R
C34 C 0.4111(6) 0.4456(6) 0.0316(4) 0.051(2) Uani 1 1 d .
H34 H 0.4189 0.4240 -0.0093 0.061 Uiso 1 1 calc R
C35 C 0.4529(6) 0.4095(6) 0.0836(4) 0.050(2) Uani 1 1 d .
H35 H 0.4889 0.3631 0.0791 0.060 Uiso 1 1 calc R
C36 C 0.4386(5) 0.4460(5) 0.1435(4) 0.0382(19) Uani 1 1 d .
C37 C 0.3375(6) 0.4581(5) 0.3519(4) 0.043(2) Uani 1 1 d U
C38 C 0.3955(7) 0.4576(7) 0.4126(5) 0.058(3) Uani 1 1 d .
H38 H 0.4582 0.4759 0.4198 0.070 Uiso 1 1 calc R
C39 C 0.3597(7) 0.4306(7) 0.4601(5) 0.067(3) Uani 1 1 d .
H39 H 0.3984 0.4308 0.5000 0.081 Uiso 1 1 calc R
C40 C 0.2665(7) 0.4024(7) 0.4511(4) 0.065(3) Uani 1 1 d .
H40 H 0.2419 0.3824 0.4834 0.078 Uiso 1 1 calc R
C41 C 0.2128(6) 0.4057(6) 0.3920(4) 0.048(2) Uani 1 1 d .
C42 C 0.1117(6) 0.5915(5) 0.3731(4) 0.039(2) Uani 1 1 d .
C43 C 0.1652(6) 0.6119(7) 0.4343(4) 0.057(3) Uani 1 1 d .
H43 H 0.2294 0.6210 0.4412 0.069 Uiso 1 1 calc R
C44 C 0.1204(7) 0.6182(8) 0.4846(5) 0.073(3) Uani 1 1 d .
H44 H 0.1547 0.6335 0.5264 0.087 Uiso 1 1 calc R
C45 C 0.0258(8) 0.6025(8) 0.4741(5) 0.071(3) Uani 1 1 d .
H45 H -0.0041 0.6068 0.5084 0.085 Uiso 1 1 calc R
C46 C -0.0232(6) 0.5806(6) 0.4134(4) 0.050(2) Uani 1 1 d .
C47 C -0.1871(5) 0.4819(5) 0.1724(4) 0.0371(18) Uani 1 1 d U
C48 C -0.2848(6) 0.4833(6) 0.1489(4) 0.049(2) Uani 1 1 d .
H48 H -0.3175 0.4360 0.1206 0.059 Uiso 1 1 calc R
C49 C -0.3304(6) 0.5525(7) 0.1675(5) 0.056(3) Uani 1 1 d .
H49 H -0.3937 0.5527 0.1514 0.067 Uiso 1 1 calc R
C50 C -0.2826(6) 0.6226(6) 0.2104(4) 0.052(2) Uani 1 1 d .
H50 H -0.3117 0.6714 0.2230 0.063 Uiso 1 1 calc R
C51 C -0.1912(5) 0.6164(6) 0.2332(4) 0.039(2) Uani 1 1 d .
C52 C -0.0291(5) 0.2777(5) 0.0503(4) 0.0322(18) Uani 1 1 d .
C53 C -0.0182(5) 0.2027(5) 0.0101(4) 0.042(2) Uani 1 1 d .
H53 H -0.0276 0.2010 -0.0340 0.050 Uiso 1 1 calc R
C54 C 0.0064(7) 0.1321(6) 0.0375(5) 0.057(3) Uani 1 1 d .
H54 H 0.0138 0.0815 0.0113 0.068 Uiso 1 1 calc R
C55 C 0.0209(6) 0.1324(6) 0.1029(5) 0.056(3) Uani 1 1 d .
H55 H 0.0369 0.0834 0.1213 0.067 Uiso 1 1 calc R
C56 C 0.0103(6) 0.2091(5) 0.1390(4) 0.044(2) Uani 1 1 d .
C57 C 0.1812(5) 0.3649(5) 0.1271(4) 0.0330(17) Uani 1 1 d U
C58 C 0.2064(6) 0.3160(6) 0.0747(4) 0.045(2) Uani 1 1 d .
H58 H 0.1862 0.3286 0.0335 0.054 Uiso 1 1 calc R
C59 C 0.2610(7) 0.2498(6) 0.0847(5) 0.063(3) Uani 1 1 d .
H59 H 0.2786 0.2169 0.0504 0.076 Uiso 1 1 calc R
C60 C 0.2903(7) 0.2317(6) 0.1472(5) 0.060(3) Uani 1 1 d .
H60 H 0.3270 0.1864 0.1551 0.071 Uiso 1 1 calc R
C61 C 0.2643(6) 0.2813(5) 0.1950(4) 0.041(2) Uani 1 1 d U
C62 C 0.1287(15) 0.139(3) 0.4496(13) 0.415(11) Uani 1 1 d DU
H62A H 0.0954 0.1688 0.4167 0.497 Uiso 1 1 calc R
H62B H 0.1058 0.0781 0.4413 0.497 Uiso 1 1 calc R
C63 C 0.5494(16) 0.2912(11) 0.3547(10) 0.187(10) Uani 1 1 d .
H63A H 0.4966 0.3249 0.3453 0.225 Uiso 1 1 calc R
H63B H 0.5831 0.2916 0.3205 0.225 Uiso 1 1 calc R
C64 C 0.4587(16) 0.8853(19) 0.9489(12) 0.233(13) Uani 1 1 d .
H64A H 0.4233 0.9328 0.9362 0.280 Uiso 1 1 calc R
H64B H 0.4392 0.8667 0.9857 0.280 Uiso 1 1 calc R
C65 C 0.218(3) 0.704(3) 0.755(2) 0.485(9) Uani 1 1 d U
H65A H 0.2700 0.6717 0.7698 0.583 Uiso 1 1 calc R
H65B H 0.1822 0.7131 0.7884 0.583 Uiso 1 1 calc R
Cl1 Cl 0.2278(3) 0.9028(2) -0.11120(15) 0.0947(10) Uani 1 1 d .
Cl2 Cl 0.4875(2) 0.7462(2) 0.08341(19) 0.0981(11) Uani 1 1 d .
Cl3 Cl 0.61834(17) 0.52875(18) 0.36340(12) 0.0638(7) Uani 1 1 d .
Cl4 Cl 0.4054(3) 0.98293(19) 0.38948(16) 0.1042(12) Uani 1 1 d .
Cl5 Cl 0.1842(3) 1.0471(2) 0.2574(2) 0.1176(14) Uani 1 1 d .
Cl6 Cl 0.49213(17) 0.40491(16) 0.21034(12) 0.0604(7) Uani 1 1 d .
Cl7 Cl 0.09594(17) 0.36958(19) 0.37513(13) 0.0678(7) Uani 1 1 d .
Cl8 Cl -0.14050(17) 0.5558(2) 0.39637(14) 0.0741(8) Uani 1 1 d .
Cl9 Cl -0.12535(15) 0.70296(14) 0.28528(11) 0.0493(6) Uani 1 1 d .
Cl10 Cl 0.0272(2) 0.21893(17) 0.22232(12) 0.0691(7) Uani 1 1 d .
Cl11 Cl 0.2968(2) 0.25709(16) 0.27153(12) 0.0665(7) Uani 1 1 d U
Cl12 Cl 0.1229(9) 0.1866(10) 0.5244(7) 0.406(7) Uani 1 1 d DU
Cl13 Cl 0.2480(9) 0.1531(9) 0.4563(8) 0.426(9) Uani 1 1 d DU
Cl14 Cl 0.5121(6) 0.1890(5) 0.3576(4) 0.276(5) Uani 1 1 d .
Cl15 Cl 0.6216(4) 0.3388(3) 0.4275(3) 0.161(2) Uani 1 1 d .
Cl16 Cl 0.4434(6) 0.7933(5) 0.8811(5) 0.257(4) Uani 1 1 d .
Cl17 Cl 0.5735(5) 0.9152(5) 0.9657(4) 0.229(3) Uani 1 1 d .
Cl18 Cl 0.1560(9) 0.6550(9) 0.6911(5) 0.417(7) Uani 1 1 d U
Cl19 Cl 0.2532(13) 0.7969(12) 0.7371(7) 0.561(9) Uani 1 1 d U
C66 C 0.2516(17) 0.8754(17) 0.5067(12) 0.417(13) Uani 1 1 d DU
H66A H 0.2470 0.8934 0.4650 0.501 Uiso 1 1 calc R
H66B H 0.2777 0.8198 0.5072 0.501 Uiso 1 1 calc R
Cl21 Cl 0.1478(16) 0.8778(17) 0.5337(10) 0.705(16) Uani 1 1 d DU
Cl20 Cl 0.3104(16) 0.9573(17) 0.5719(12) 0.783(19) Uani 1 1 d DU
O20 O 0.256(3) 0.9988(18) 0.692(3) 0.77(5) Uani 1 1 d .
H20A H 0.2360 0.9792 0.6527 1.159 Uiso 1 1 d R
H20B H 0.2487 0.9591 0.7144 1.159 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Co Co 0.3494 0.9721 '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
O5 Co1 O14 82.4(2) . .
O5 Co1 O11 169.2(2) . .
O14 Co1 O11 90.5(2) . .
O5 Co1 O4 95.7(2) . .
O14 Co1 O4 175.1(2) . .
O11 Co1 O4 92.0(2) . .
O5 Co1 O10 80.8(2) . .
O14 Co1 O10 93.3(2) . .
O11 Co1 O10 91.6(2) . .
O4 Co1 O10 90.8(2) . .
O5 Co1 O1 90.13(19) . .
O14 Co1 O1 79.9(2) . .
O11 Co1 O1 96.6(2) . .
O4 Co1 O1 95.7(2) . .
O10 Co1 O1 169.4(2) . .
O6 Co2 O1 100.8(2) . .
O6 Co2 N9 106.3(2) . .
O1 Co2 N9 102.6(2) . .
O6 Co2 N8 109.1(2) . .
O1 Co2 N8 123.3(2) . .
N9 Co2 N8 113.1(2) . .
O6 Co2 O14 80.93(19) . .
O1 Co2 O14 78.52(19) . .
N9 Co2 O14 172.2(2) . .
N8 Co2 O14 60.9(2) . .
O5 Co3 O6 109.4(2) . .
O5 Co3 N7 115.5(2) . .
O6 Co3 N7 116.1(2) . .
O5 Co3 N11 103.5(2) . .
O6 Co3 N11 102.9(2) . .
N7 Co3 N11 107.9(2) . .
O3 Co4 O19 100.04(17) . .
O3 Co4 O18 162.71(17) . .
O19 Co4 O18 96.52(13) . .
O3 Co4 O16 93.8(2) . 2_565
O19 Co4 O16 83.58(16) . 2_565
O18 Co4 O16 83.08(17) . 2_565
O3 Co4 O7 84.0(2) . .
O19 Co4 O7 164.74(17) . .
O18 Co4 O7 81.28(17) . .
O16 Co4 O7 110.98(19) 2_565 .
O3 Co4 O12 89.75(19) . .
O19 Co4 O12 88.86(16) . .
O18 Co4 O12 95.53(16) . .
O16 Co4 O12 172.09(19) 2_565 .
O7 Co4 O12 76.39(19) . .
O13 Co5 O5 87.6(2) . .
O13 Co5 O9 159.8(2) . .
O5 Co5 O9 108.2(2) . .
O13 Co5 N3 101.4(3) . .
O5 Co5 N3 163.2(2) . .
O9 Co5 N3 60.2(2) . .
O13 Co5 N6 108.8(2) . .
O5 Co5 N6 90.0(2) . .
O9 Co5 N6 84.3(2) . .
N3 Co5 N6 100.3(2) . .
O13 Co5 O10 92.7(2) . .
O5 Co5 O10 76.72(19) . .
O9 Co5 O10 79.3(2) . .
N3 Co5 O10 88.6(2) . .
N6 Co5 O10 154.4(2) . .
O2 Co6 O15 90.4(2) . .
O2 Co6 O6 103.6(2) . .
O15 Co6 O6 87.3(2) . .
O2 Co6 O17 90.43(16) . .
O15 Co6 O17 173.91(17) . .
O6 Co6 O17 86.60(16) . .
O2 Co6 N10 158.1(2) . .
O15 Co6 N10 92.8(2) . .
O6 Co6 N10 98.2(2) . .
O17 Co6 N10 88.58(18) . .
O2 Co6 O16 96.41(19) . .
O15 Co6 O16 97.5(2) . .
O6 Co6 O16 159.40(19) . .
O17 Co6 O16 88.37(16) . .
N10 Co6 O16 61.7(2) . .
O9 Co7 O4 93.3(2) . .
O9 Co7 O7 171.2(2) . .
O4 Co7 O7 90.8(2) . .
O9 Co7 O12 90.0(2) . .
O4 Co7 O12 99.9(2) . .
O7 Co7 O12 81.6(2) . .
O9 Co7 N2 92.2(3) . .
O4 Co7 N2 112.4(3) . .
O7 Co7 N2 93.4(3) . .
O12 Co7 N2 147.4(3) . .
O8 Co8 O4 103.0(3) . .
O8 Co8 N5 113.9(3) . .
O4 Co8 N5 105.3(3) . .
O8 Co8 N4 108.4(3) . .
O4 Co8 N4 111.5(3) . .
N5 Co8 N4 114.2(3) . .
O3 P1 O2 114.6(3) . .
O3 P1 O1 108.4(3) . .
O2 P1 O1 110.9(3) . .
O3 P1 C1 107.5(3) . .
O2 P1 C1 110.1(3) . .
O1 P1 C1 104.9(3) . .
C11 N1 C7 117.9(8) . .
C12 N2 C16 120.5(9) . .
C12 N2 Co7 123.2(7) . .
C16 N2 Co7 116.1(7) . .
C17 N3 C21 118.3(7) . .
C17 N3 Co5 91.4(4) . .
C21 N3 Co5 147.6(6) . .
C26 N4 C22 116.5(8) . .
C26 N4 Co8 120.0(7) . .
C22 N4 Co8 123.5(5) . .
C31 N5 C27 118.7(9) . .
C31 N5 Co8 135.3(8) . .
C27 N5 Co8 106.1(6) . .
C36 N6 C32 118.3(7) . .
C36 N6 Co5 121.8(5) . .
C32 N6 Co5 119.7(5) . .
C41 N7 C37 119.2(7) . .
C41 N7 Co3 134.5(6) . .
C37 N7 Co3 106.2(5) . .
C46 N8 C42 118.8(7) . .
C46 N8 Co2 145.5(6) . .
C42 N8 Co2 95.5(5) . .
C51 N9 C47 118.1(7) . .
C51 N9 Co2 117.2(5) . .
C47 N9 Co2 124.6(5) . .
C56 N10 C52 117.3(7) . .
C56 N10 Co6 148.9(6) . .
C52 N10 Co6 91.8(4) . .
C61 N11 C57 118.6(7) . .
C61 N11 Co3 132.5(5) . .
C57 N11 Co3 108.1(5) . .
P1 O1 Co2 121.7(3) . .
P1 O1 Co1 128.1(3) . .
Co2 O1 Co1 103.1(2) . .
P1 O2 Co6 134.0(3) . .
P1 O3 Co4 144.4(3) . .
Co8 O4 Co7 108.0(2) . .
Co8 O4 Co1 97.2(2) . .
Co7 O4 Co1 129.6(3) . .
Co8 O4 H4A 125(7) . .
Co7 O4 H4A 104(7) . .
Co1 O4 H4A 96(7) . .
Co3 O5 Co5 110.4(2) . .
Co3 O5 Co1 110.6(2) . .
Co5 O5 Co1 103.3(2) . .
Co3 O5 H5A 120(6) . .
Co5 O5 H5A 108(6) . .
Co1 O5 H5A 103(6) . .
Co2 O6 Co3 111.8(2) . .
Co2 O6 Co6 104.3(2) . .
Co3 O6 Co6 111.7(2) . .
Co2 O6 H6A 110(5) . .
Co3 O6 H6A 117(4) . .
Co6 O6 H6A 101(5) . .
C7 O7 Co7 129.6(5) . .
C7 O7 Co4 129.4(5) . .
Co7 O7 Co4 100.7(2) . .
C12 O8 Co8 139.9(7) . .
C17 O9 Co7 149.8(5) . .
C17 O9 Co5 95.1(5) . .
Co7 O9 Co5 115.0(2) . .
C22 O10 Co1 131.2(5) . .
C22 O10 Co5 128.0(5) . .
Co1 O10 Co5 94.8(2) . .
C27 O11 Co1 137.2(6) . .
C32 O12 Co7 127.2(4) . .
C32 O12 Co4 127.1(5) . .
Co7 O12 Co4 98.3(2) . .
C37 O13 Co5 142.6(6) . .
C42 O14 Co1 131.4(5) . .
C42 O14 Co2 90.6(4) . .
Co1 O14 Co2 98.4(2) . .
C47 O15 Co6 128.8(5) . .
C52 O16 Co4 122.1(4) . 2_565
C52 O16 Co6 92.6(4) . .
Co4 O16 Co6 129.4(3) 2_565 .
C57 O17 Co6 123.5(4) . .
Co4 O18 H18A 97.7 . .
Co4 O18 H18B 111.6 . .
H18A O18 H18B 109.2 . .
Co4 O19 H19B 121.4 . .
Co4 O19 H19A 126.2 . .
H19B O19 H19A 92.5 . .
C6 C1 C2 122.3(8) . .
C6 C1 P1 122.9(7) . .
C2 C1 P1 114.7(6) . .
C3 C2 C1 111.9(8) . .
C3 C2 H2A 109.2 . .
C1 C2 H2A 109.3 . .
C3 C2 H2B 109.3 . .
C1 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C4 C3 C2 115.5(10) . .
C4 C3 H3A 108.5 . .
C2 C3 H3A 108.4 . .
C4 C3 H3B 108.4 . .
C2 C3 H3B 108.4 . .
H3A C3 H3B 107.5 . .
C3 C4 C5 117.8(10) . .
C3 C4 H4C 107.9 . .
C5 C4 H4C 107.9 . .
C3 C4 H4B 107.8 . .
C5 C4 H4B 107.8 . .
H4C C4 H4B 107.2 . .
C6 C5 C4 110.6(8) . .
C6 C5 H5B 109.6 . .
C4 C5 H5B 109.6 . .
C6 C5 H5C 109.3 . .
C4 C5 H5C 109.5 . .
H5B C5 H5C 108.1 . .
C1 C6 C5 125.0(9) . .
C1 C6 H6 117.4 . .
C5 C6 H6 117.5 . .
O7 C7 N1 117.1(7) . .
O7 C7 C8 122.4(8) . .
N1 C7 C8 120.5(8) . .
C9 C8 C7 119.5(10) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.2 . .
C8 C9 C10 120.2(10) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C11 C10 C9 117.6(10) . .
C11 C10 H10 121.3 . .
C9 C10 H10 121.1 . .
N1 C11 C10 124.3(10) . .
N1 C11 Cl1 116.1(8) . .
C10 C11 Cl1 119.6(8) . .
O8 C12 N2 121.1(9) . .
O8 C12 C13 119.3(11) . .
N2 C12 C13 119.6(11) . .
C14 C13 C12 118.1(12) . .
C14 C13 H13 120.9 . .
C12 C13 H13 121.0 . .
C13 C14 C15 121.6(12) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.0 . .
C16 C15 C14 115.9(12) . .
C16 C15 H15 121.9 . .
C14 C15 H15 122.2 . .
N2 C16 C15 124.0(11) . .
N2 C16 Cl2 115.4(8) . .
C15 C16 Cl2 120.6(10) . .
O9 C17 N3 111.6(7) . .
O9 C17 C18 127.5(8) . .
N3 C17 C18 120.8(7) . .
C19 C18 C17 119.0(9) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C18 C19 C20 120.3(9) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.9 . .
C21 C20 C19 118.0(8) . .
C21 C20 H20 121.1 . .
C19 C20 H20 121.0 . .
C20 C21 N3 123.7(8) . .
C20 C21 Cl3 120.2(7) . .
N3 C21 Cl3 116.1(6) . .
O10 C22 N4 118.1(7) . .
O10 C22 C23 120.7(8) . .
N4 C22 C23 121.2(8) . .
C24 C23 C22 120.4(10) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 118.4(10) . .
C23 C24 H24 120.8 . .
C25 C24 H24 120.8 . .
C26 C25 C24 118.7(9) . .
C26 C25 H25 120.7 . .
C24 C25 H25 120.6 . .
C25 C26 N4 124.7(10) . .
C25 C26 Cl4 121.5(8) . .
N4 C26 Cl4 113.8(8) . .
O11 C27 N5 116.6(8) . .
O11 C27 C28 122.8(10) . .
N5 C27 C28 120.5(10) . .
C29 C28 C27 115.9(13) . .
C29 C28 H28 122.1 . .
C27 C28 H28 122.0 . .
C28 C29 C30 122.8(12) . .
C28 C29 H29 118.6 . .
C30 C29 H29 118.6 . .
C31 C30 C29 116.0(13) . .
C31 C30 H30 122.0 . .
C29 C30 H30 122.0 . .
C30 C31 N5 125.8(13) . .
C30 C31 Cl5 118.7(11) . .
N5 C31 Cl5 115.5(9) . .
O12 C32 N6 119.7(7) . .
O12 C32 C33 120.6(7) . .
N6 C32 C33 119.7(7) . .
C34 C33 C32 120.9(8) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.5 . .
C35 C34 C33 119.6(8) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
C34 C35 C36 116.8(8) . .
C34 C35 H35 121.6 . .
C36 C35 H35 121.6 . .
N6 C36 C35 124.7(8) . .
N6 C36 Cl6 116.8(6) . .
C35 C36 Cl6 118.6(6) . .
O13 C37 N7 116.9(8) . .
O13 C37 C38 124.7(8) . .
N7 C37 C38 118.3(8) . .
C39 C38 C37 119.9(9) . .
C39 C38 H38 120.1 . .
C37 C38 H38 120.0 . .
C38 C39 C40 121.6(9) . .
C38 C39 H39 119.2 . .
C40 C39 H39 119.2 . .
C41 C40 C39 116.4(9) . .
C41 C40 H40 121.8 . .
C39 C40 H40 121.9 . .
N7 C41 C40 124.6(9) . .
N7 C41 Cl7 115.4(6) . .
C40 C41 Cl7 120.0(7) . .
O14 C42 N8 112.5(7) . .
O14 C42 C43 126.0(8) . .
N8 C42 C43 121.4(8) . .
C44 C43 C42 117.7(9) . .
C44 C43 H43 121.1 . .
C42 C43 H43 121.2 . .
C45 C44 C43 120.9(9) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.5 . .
C46 C45 C44 119.1(9) . .
C46 C45 H45 120.5 . .
C44 C45 H45 120.5 . .
N8 C46 C45 122.1(8) . .
N8 C46 Cl8 115.9(6) . .
C45 C46 Cl8 122.0(7) . .
O15 C47 N9 121.2(7) . .
O15 C47 C48 120.8(7) . .
N9 C47 C48 117.9(8) . .
C49 C48 C47 121.1(8) . .
C49 C48 H48 119.5 . .
C47 C48 H48 119.4 . .
C48 C49 C50 119.9(8) . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.1 . .
C51 C50 C49 116.6(9) . .
C51 C50 H50 121.7 . .
C49 C50 H50 121.7 . .
N9 C51 C50 126.0(8) . .
N9 C51 Cl9 114.4(6) . .
C50 C51 Cl9 119.5(7) . .
O16 C52 N10 112.5(6) . .
O16 C52 C53 126.2(7) . .
N10 C52 C53 121.3(7) . .
C54 C53 C52 117.8(8) . .
C54 C53 H53 121.2 . .
C52 C53 H53 121.1 . .
C53 C54 C55 122.6(9) . .
C53 C54 H54 118.8 . .
C55 C54 H54 118.6 . .
C56 C55 C54 115.9(8) . .
C56 C55 H55 121.9 . .
C54 C55 H55 122.2 . .
N10 C56 C55 125.1(8) . .
N10 C56 Cl10 114.0(6) . .
C55 C56 Cl10 120.8(7) . .
O17 C57 N11 117.4(6) . .
O17 C57 C58 122.1(7) . .
N11 C57 C58 120.5(7) . .
C59 C58 C57 119.2(8) . .
C59 C58 H58 120.5 . .
C57 C58 H58 120.4 . .
C58 C59 C60 119.5(9) . .
C58 C59 H59 120.3 . .
C60 C59 H59 120.2 . .
C61 C60 C59 118.2(8) . .
C61 C60 H60 120.8 . .
C59 C60 H60 121.0 . .
C60 C61 N11 124.1(8) . .
C60 C61 Cl11 118.4(7) . .
N11 C61 Cl11 117.5(7) . .
Cl12 C62 Cl13 99.0(14) . .
Cl12 C62 H62A 112.1 . .
Cl13 C62 H62A 111.9 . .
Cl12 C62 H62B 111.9 . .
Cl13 C62 H62B 112.0 . .
H62A C62 H62B 109.6 . .
Cl14 C63 Cl15 111.0(11) . .
Cl14 C63 H63A 109.5 . .
Cl15 C63 H63A 109.8 . .
Cl14 C63 H63B 109.3 . .
Cl15 C63 H63B 109.1 . .
H63A C63 H63B 108.1 . .
Cl17 C64 Cl16 103.8(14) . .
Cl17 C64 H64A 110.9 . .
Cl16 C64 H64A 111.0 . .
Cl17 C64 H64B 111.0 . .
Cl16 C64 H64B 111.0 . .
H64A C64 H64B 109.0 . .
Cl18 C65 Cl19 104(3) . .
Cl18 C65 H65A 110.5 . .
Cl19 C65 H65A 110.9 . .
Cl18 C65 H65B 111.1 . .
Cl19 C65 H65B 111.1 . .
H65A C65 H65B 108.8 . .
Cl21 C66 Cl20 92.5(15) . .
Cl21 C66 H66A 112.4 . .
Cl21 C66 H66B 113.9 . .
H66A C66 H66B 110.7 . .
H20A O20 H20B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.055(5) .
Co1 O14 2.056(5) .
Co1 O11 2.062(6) .
Co1 O4 2.098(6) .
Co1 O10 2.096(5) .
Co1 O1 2.167(5) .
Co2 O6 2.001(5) .
Co2 O1 2.011(5) .
Co2 N9 2.064(6) .
Co2 N8 2.108(6) .
Co2 O14 2.262(5) .
Co3 O5 1.994(5) .
Co3 O6 2.032(5) .
Co3 N7 2.066(6) .
Co3 N11 2.095(6) .
Co4 O3 2.021(5) .
Co4 O19 2.059(3) .
Co4 O18 2.127(3) .
Co4 O16 2.141(5) 2_565
Co4 O7 2.154(5) .
Co4 O12 2.211(5) .
Co5 O13 1.991(6) .
Co5 O5 2.051(5) .
Co5 O9 2.146(6) .
Co5 N3 2.204(6) .
Co5 N6 2.215(6) .
Co5 O10 2.277(5) .
Co6 O2 2.042(5) .
Co6 O15 2.092(5) .
Co6 O6 2.114(5) .
Co6 O17 2.120(3) .
Co6 N10 2.169(6) .
Co6 O16 2.194(5) .
Co7 O9 2.015(5) .
Co7 O4 2.027(6) .
Co7 O7 2.055(5) .
Co7 O12 2.074(5) .
Co7 N2 2.089(7) .
Co8 O8 1.944(7) .
Co8 O4 1.971(5) .
Co8 N5 2.020(8) .
Co8 N4 2.047(7) .
P1 O3 1.506(5) .
P1 O2 1.517(5) .
P1 O1 1.553(5) .
P1 C1 1.808(8) .
N1 C11 1.343(11) .
N1 C7 1.360(10) .
N2 C12 1.332(13) .
N2 C16 1.345(13) .
N3 C17 1.340(10) .
N3 C21 1.347(10) .
N4 C26 1.363(11) .
N4 C22 1.373(11) .
N5 C31 1.343(13) .
N5 C27 1.370(12) .
N6 C36 1.333(10) .
N6 C32 1.364(10) .
N7 C41 1.329(10) .
N7 C37 1.383(10) .
N8 C46 1.346(10) .
N8 C42 1.368(10) .
N9 C51 1.351(10) .
N9 C47 1.358(10) .
N10 C56 1.326(10) .
N10 C52 1.380(9) .
N11 C61 1.338(10) .
N11 C57 1.354(10) .
O4 H4A 0.73(8) .
O5 H5A 0.79(8) .
O6 H6A 0.85(5) .
O7 C7 1.304(9) .
O8 C12 1.272(13) .
O9 C17 1.301(9) .
O10 C22 1.301(9) .
O11 C27 1.281(10) .
O12 C32 1.300(9) .
O13 C37 1.270(10) .
O14 C42 1.300(9) .
O15 C47 1.288(9) .
O16 C52 1.312(9) .
O16 Co4 2.141(5) 2_565
O17 C57 1.305(8) .
O18 H18A 0.8499 .
O18 H18B 0.8499 .
O19 H19B 0.8499 .
O19 H19A 0.8500 .
C1 C6 1.320(11) .
C1 C2 1.533(12) .
C2 C3 1.512(13) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.404(16) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.529(15) .
C4 H4C 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.491(12) .
C5 H5B 0.9700 .
C5 H5C 0.9700 .
C6 H6 0.9300 .
C7 C8 1.388(12) .
C8 C9 1.371(14) .
C8 H8 0.9300 .
C9 C10 1.374(16) .
C9 H9 0.9300 .
C10 C11 1.357(14) .
C10 H10 0.9300 .
C11 Cl1 1.720(10) .
C12 C13 1.414(14) .
C13 C14 1.377(18) .
C13 H13 0.9300 .
C14 C15 1.400(18) .
C14 H14 0.9300 .
C15 C16 1.358(15) .
C15 H15 0.9300 .
C16 Cl2 1.716(12) .
C17 C18 1.395(11) .
C18 C19 1.356(12) .
C18 H18 0.9300 .
C19 C20 1.379(13) .
C19 H19 0.9300 .
C20 C21 1.343(12) .
C20 H20 0.9300 .
C21 Cl3 1.733(9) .
C22 C23 1.381(12) .
C23 C24 1.368(13) .
C23 H23 0.9300 .
C24 C25 1.404(15) .
C24 H24 0.9300 .
C25 C26 1.334(14) .
C25 H25 0.9300 .
C26 Cl4 1.728(11) .
C27 C28 1.409(14) .
C28 C29 1.391(18) .
C28 H28 0.9300 .
C29 C30 1.41(2) .
C29 H29 0.9300 .
C30 C31 1.309(17) .
C30 H30 0.9300 .
C31 Cl5 1.726(13) .
C32 C33 1.395(11) .
C33 C34 1.379(12) .
C33 H33 0.9300 .
C34 C35 1.377(12) .
C34 H34 0.9300 .
C35 C36 1.395(12) .
C35 H35 0.9300 .
C36 Cl6 1.725(8) .
C37 C38 1.414(12) .
C38 C39 1.349(14) .
C38 H38 0.9300 .
C39 C40 1.389(14) .
C39 H39 0.9300 .
C40 C41 1.367(12) .
C40 H40 0.9300 .
C41 Cl7 1.736(9) .
C42 C43 1.378(11) .
C43 C44 1.375(13) .
C43 H43 0.9300 .
C44 C45 1.374(14) .
C44 H44 0.9300 .
C45 C46 1.348(13) .
C45 H45 0.9300 .
C46 Cl8 1.709(9) .
C47 C48 1.433(11) .
C48 C49 1.361(13) .
C48 H48 0.9300 .
C49 C50 1.383(12) .
C49 H49 0.9300 .
C50 C51 1.356(11) .
C50 H50 0.9300 .
C51 Cl9 1.736(8) .
C52 C53 1.391(11) .
C53 C54 1.356(12) .
C53 H53 0.9300 .
C54 C55 1.381(13) .
C54 H54 0.9300 .
C55 C56 1.368(12) .
C55 H55 0.9300 .
C56 Cl10 1.745(9) .
C57 C58 1.398(11) .
C58 C59 1.361(12) .
C58 H58 0.9300 .
C59 C60 1.404(13) .
C59 H59 0.9300 .
C60 C61 1.332(13) .
C60 H60 0.9300 .
C61 Cl11 1.725(8) .
C62 Cl12 1.697(18) .
C62 Cl13 1.740(18) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 Cl14 1.672(18) .
C63 Cl15 1.750(18) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 Cl17 1.69(2) .
C64 Cl16 1.87(3) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 Cl18 1.56(4) .
C65 Cl19 1.64(5) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 Cl21 1.748(18) .
C66 Cl20 1.80(4) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
O20 H20A 0.8500 .
O20 H20B 0.8500 .
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
O19 H19A O2 0.85 2.00 2.795(6) 156.2 2_565
O18 H18B O15 0.85 1.87 2.718(6) 177.2 2_565
C33 H33 O18 0.93 2.43 3.253(9) 147.8 .
O19 H19B O17 0.85 1.97 2.762 155.2 .
O18 H18A N1 0.85 1.99 2.828(7) 168.7 .
O6 H6A Cl10 0.848(10) 2.86(5) 3.487(6) 132(6) .
O5 H5A O17 0.79(8) 2.51(8) 2.880(6) 110(7) .
O5 H5A O12 0.79(8) 2.33(9) 2.969(7) 138(8) .
O4 H4A O3 0.73(8) 2.13(9) 2.758(7) 146(9) .
