#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/19/7011947.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_7011947
loop_
_publ_author_name
'Kim, Jeong'
'Ahn, Tae-Ho'
'Lee, Myungro'
'Leong, Anthony J.'
'Lindoy, Leonard F.'
'Rumbel, Brendan R.'
'Skelton, Brian W.'
'Strixner, Tania'
'Wei, Gang'
'White, Allan H.'
_publ_section_title
;
 Metal ion recognition. The interaction of cobalt(ii), nickel(ii),
 copper(ii), zinc(ii), cadmium(ii), silver(i) and lead(ii) with
 N-benzylated macrocycles incorporating O2N2-, O3N2- and O2N3-donor
 sets
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3993
_journal_paper_doi               10.1039/b206106f
_journal_year                    2002
_chemical_formula_sum            'C34 H38 Ag Cl N2 O7'
_chemical_formula_weight         730.01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             02-06-05
_audit_creation_method           Xtal3.6
_cell_angle_alpha                98.247(2)
_cell_angle_beta                 95.733(2)
_cell_angle_gamma                94.399(2)
_cell_formula_units_Z            4
_cell_length_a                   11.9320(12)
_cell_length_b                   14.6630(15)
_cell_length_c                   19.441(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      1.3
_cell_volume                     3335.0(6)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_av_sigmaI/netI    .125
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39106
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .73
_exptl_absorpt_correction_T_max  .928
_exptl_absorpt_correction_T_min  .830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .07
_refine_diff_density_max         .89
_refine_diff_density_min         -.394
_refine_ls_goodness_of_fit_all   1.905
_refine_ls_goodness_of_fit_ref   1.514
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     895
_refine_ls_number_reflns         9244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .083
_refine_ls_R_factor_gt           .04
_refine_ls_shift/su_max          .009
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .068
_refine_ls_wR_factor_ref         .04
_reflns_d_resolution_high        .736
_reflns_d_resolution_low         19.045
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                9244
_reflns_number_total             15960
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b206106f.txt
_cod_data_source_block           jko3
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      p_-1
_cod_original_formula_sum        'C34 H38 Ag1 Cl1 N2 O7'
_cod_database_code               7011947
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 .61707(3) .76346(2) .26238(2) .06386(19) Uani ? ? 1.00000 ? ?
Ag2 .83169(3) .76125(3) .77435(2) .0669(2) Uani ? ? 1.00000 ? ?
O10 .6686(3) .6582(2) .16978(17) .0730(19) Uani ? ? 1.00000 ? ?
C111 .7606(6) .6923(6) .1365(4) .083(4) Uani ? ? .819(11) ? ?
C111' .794(2) .647(2) .179(2) .069(16) Uani ? ? .181(11) ? ?
C112 .8565(5) .7234(4) .1894(3) .089(3) Uani ? ? 1.00000 ? ?
O113 .8301(3) .8025(2) .23448(16) .0677(17) Uani ? ? 1.00000 ? ?
C1131 .8847(4) .8222(3) .3015(2) .057(2) Uani ? ? 1.00000 ? ?
C1132 .9693(4) .7725(3) .3275(3) .073(3) Uani ? ? 1.00000 ? ?
C1133 1.0158(4) .7951(4) .3955(3) .084(3) Uani ? ? 1.00000 ? ?
C1134 .9807(4) .8670(4) .4385(3) .080(3) Uani ? ? 1.00000 ? ?
C1135 .8994(4) .9188(3) .4116(3) .066(3) Uani ? ? 1.00000 ? ?
C1136 .8491(3) .8976(3) .3433(2) .055(2) Uani ? ? 1.00000 ? ?
C114 .7629(4) .9563(3) .3152(2) .057(2) Uani ? ? 1.00000 ? ?
N115 .6436(3) .9190(2) .31511(17) .0497(17) Uani ? ? 1.00000 ? ?
C115 .5681(4) .9796(3) .2808(2) .061(2) Uani ? ? 1.00000 ? ?
C1151 .5693(4) .9679(3) .2033(3) .063(2) Uani ? ? 1.00000 ? ?
C1152 .6281(5) 1.0325(5) .1728(4) .098(4) Uani ? ? 1.00000 ? ?
C1153 .6274(8) 1.0186(10) .1009(6) .164(9) Uani ? ? 1.00000 ? ?
C1154 .5677(12) .9454(11) .0607(5) .186(12) Uani ? ? 1.00000 ? ?
C1155 .5088(9) .8804(6) .0905(4) .152(7) Uani ? ? 1.00000 ? ?
C1156 .5080(6) .8932(4) .1626(3) .092(4) Uani ? ? 1.00000 ? ?
C116 .6158(4) .9160(3) .3877(2) .057(2) Uani ? ? 1.00000 ? ?
C121 .5725(6) .6167(6) .1213(4) .080(4) Uani ? ? .819(11) ? ?
C121' .618(3) .565(2) .163(2) .09(2) Uani ? ? .181(11) ? ?
C122 .4987(5) .5628(4) .1573(3) .096(4) Uani ? ? 1.00000 ? ?
O123 .4636(3) .6107(2) .22062(19) .079(2) Uani ? ? 1.00000 ? ?
C1231 .3768(4) .6667(3) .2183(3) .067(3) Uani ? ? 1.00000 ? ?
C1232 .3143(5) .6785(4) .1570(3) .089(3) Uani ? ? 1.00000 ? ?
C1233 .2296(6) .7371(5) .1604(4) .106(4) Uani ? ? 1.00000 ? ?
C1234 .2060(5) .7830(5) .2226(5) .103(4) Uani ? ? 1.00000 ? ?
C1235 .2675(4) .7686(4) .2843(3) .083(3) Uani ? ? 1.00000 ? ?
C1236 .3546(4) .7110(3) .2834(3) .063(2) Uani ? ? 1.00000 ? ?
C124 .4204(4) .6943(3) .3494(3) .064(2) Uani ? ? 1.00000 ? ?
N125 .5318(3) .7511(2) .36598(19) .0554(18) Uani ? ? 1.00000 ? ?
C125 .6006(5) .7160(4) .4222(3) .078(3) Uani ? ? 1.00000 ? ?
C1251 .6377(4) .6218(4) .4025(3) .077(3) Uani ? ? 1.00000 ? ?
C1252 .6082(5) .5518(4) .4384(3) .090(4) Uani ? ? 1.00000 ? ?
C1253 .6437(7) .4649(5) .4221(4) .113(5) Uani ? ? 1.00000 ? ?
C1254 .7046(7) .4448(5) .3676(5) .132(6) Uani ? ? 1.00000 ? ?
C1255 .7309(8) .5109(6) .3291(5) .170(8) Uani ? ? 1.00000 ? ?
C1256 .6987(7) .5997(5) .3479(5) .146(6) Uani ? ? 1.00000 ? ?
C126 .5129(4) .8487(3) .3897(2) .058(2) Uani ? ? 1.00000 ? ?
O20 1.0304(3) .7680(3) .7661(2) .093(2) Uani ? ? 1.00000 ? ?
C211 1.0546(5) .7411(6) .6980(4) .126(5) Uani ? ? 1.00000 ? ?
C212 .9983(5) .7925(6) .6498(4) .137(5) Uani ? ? 1.00000 ? ?
O213 .8777(3) .7737(3) .6487(2) .094(2) Uani ? ? 1.00000 ? ?
C2131 .8088(4) .8357(4) .6253(2) .067(3) Uani ? ? 1.00000 ? ?
C2132 .8463(5) .9199(4) .6063(3) .082(3) Uani ? ? 1.00000 ? ?
C2133 .7691(6) .9768(4) .5843(3) .083(3) Uani ? ? 1.00000 ? ?
C2134 .6572(5) .9536(4) .5808(3) .078(3) Uani ? ? 1.00000 ? ?
C2135 .6187(4) .8702(4) .5996(2) .068(3) Uani ? ? 1.00000 ? ?
C2136 .6933(4) .8098(3) .6220(2) .057(2) Uani ? ? 1.00000 ? ?
C214 .6494(4) .7159(3) .6358(2) .070(3) Uani ? ? 1.00000 ? ?
N215 .6546(3) .7040(3) .7108(2) .063(2) Uani ? ? 1.00000 ? ?
C215 .6307(5) .6034(4) .7151(3) .081(3) Uani ? ? 1.00000 ? ?
C2151 .7292(5) .5503(3) .7014(3) .081(3) Uani ? ? 1.00000 ? ?
C2152 .7422(6) .5054(4) .6352(4) .100(4) Uani ? ? 1.00000 ? ?
C2153 .8350(9) .4587(5) .6231(5) .137(6) Uani ? ? 1.00000 ? ?
C2154 .9167(8) .4572(5) .6775(7) .148(7) Uani ? ? 1.00000 ? ?
C2155 .9057(8) .4988(5) .7442(5) .141(6) Uani ? ? 1.00000 ? ?
C2156 .8100(7) .5448(4) .7554(4) .107(4) Uani ? ? 1.00000 ? ?
C216 .5721(4) .7591(4) .7462(3) .071(3) Uani ? ? 1.00000 ? ?
C221 1.0925(5) .7338(6) .8200(4) .116(5) Uani ? ? 1.00000 ? ?
C222 1.0752(5) .7783(6) .8883(4) .114(5) Uani ? ? 1.00000 ? ?
O223 .9584(3) .7810(3) .9003(2) .088(2) Uani ? ? 1.00000 ? ?
C2231 .8994(4) .7078(4) .9217(3) .072(3) Uani ? ? 1.00000 ? ?
C2232 .9457(5) .6271(5) .9340(3) .095(4) Uani ? ? 1.00000 ? ?
C2233 .8764(7) .5575(5) .9538(3) .106(4) Uani ? ? 1.00000 ? ?
C2234 .7660(6) .5676(4) .9619(3) .097(4) Uani ? ? 1.00000 ? ?
C2235 .7211(5) .6495(4) .9514(3) .079(3) Uani ? ? 1.00000 ? ?
C2236 .7874(4) .7212(3) .9315(2) .064(3) Uani ? ? 1.00000 ? ?
C224 .7422(4) .8129(4) .9241(2) .068(3) Uani ? ? 1.00000 ? ?
N225 .7073(3) .8272(3) .8515(2) .060(2) Uani ? ? 1.00000 ? ?
C225 .7000(4) .9274(4) .8489(3) .074(3) Uani ? ? 1.00000 ? ?
C2251 .8142(5) .9807(3) .8595(3) .071(3) Uani ? ? 1.00000 ? ?
C2252 .8560(6) 1.0336(5) .9220(4) .105(4) Uani ? ? 1.00000 ? ?
C2253 .9660(8) 1.0774(6) .9311(5) .135(6) Uani ? ? 1.00000 ? ?
C2254 1.0311(7) 1.0689(7) .8778(7) .145(7) Uani ? ? 1.00000 ? ?
C2255 .9884(8) 1.0202(6) .8157(6) .136(6) Uani ? ? 1.00000 ? ?
C2256 .8806(6) .9764(4) .8059(3) .095(4) Uani ? ? 1.00000 ? ?
C226 .5967(4) .7743(4) .8255(3) .069(3) Uani ? ? 1.00000 ? ?
Cl1 .27619(11) .79116(9) .55100(7) .0679(7) Uani ? ? 1.00000 ? ?
O11 .1797(8) .7241(9) .5363(7) .101(6) Uani ? ? .596(13) ? ?
O12 .303(2) .802(2) .6235(9) .115(9) Uani ? ? .596(13) ? ?
O13 .2664(15) .8696(6) .5249(7) .162(11) Uani ? ? .596(13) ? ?
O14 .3667(7) .7415(8) .5233(5) .123(7) Uani ? ? .596(13) ? ?
O11' .330(3) .792(3) .6165(15) .133(17) Uani ? ? .404(13) ? ?
O12' .3462(14) .8468(17) .5168(11) .168(16) Uani ? ? .404(13) ? ?
O13' .1858(11) .8552(11) .5598(8) .119(9) Uani ? ? .404(13) ? ?
O14' .234(2) .7165(12) .5098(12) .168(18) Uani ? ? .404(13) ? ?
Cl2 .65947(12) .34604(12) .06676(8) .0850(9) Uani ? ? 1.00000 ? ?
O21 .5723(4) .3859(4) .0322(3) .151(4) Uani ? ? 1.00000 ? ?
O22 .6325(13) .3453(14) .1359(6) .150(10) Uani ? ? .58(2) ? ?
O23 .7587(9) .3955(12) .0713(14) .158(14) Uani ? ? .58(2) ? ?
O24 .6716(16) .2524(11) .0447(14) .191(14) Uani ? ? .58(2) ? ?
O22' .720(2) .4098(16) .1188(14) .178(18) Uani ? ? .42(2) ? ?
O23' .7345(17) .330(2) .0139(9) .137(14) Uani ? ? .42(2) ? ?
O24' .628(2) .2667(18) .082(2) .21(2) Uani ? ? .42(2) ? ?
H111a .74209 .74123 .11460 .14300 Uiso ? ? .819(11) ? ?
H111b .78176 .64237 .10419 .14300 Uiso ? ? .819(11) ? ?
H111'a .81812 .60599 .14401 .09500 Uiso ? ? .181(11) ? ?
H111'b .81072 .61872 .22398 .09500 Uiso ? ? .181(11) ? ?
H112a .92321 .73563 .16872 .11500 Uiso ? ? 1.00000 ? ?
H112b .87132 .67348 .21783 .11500 Uiso ? ? 1.00000 ? ?
H1132 .99514 .72124 .29724 .09100 Uiso ? ? 1.00000 ? ?
H1133 1.07394 .75880 .41344 .10600 Uiso ? ? 1.00000 ? ?
H1134 1.01264 .88174 .48744 .10000 Uiso ? ? 1.00000 ? ?
H1135 .87614 .97131 .44243 .08300 Uiso ? ? 1.00000 ? ?
H114a .77561 .96259 .26744 .07300 Uiso ? ? 1.00000 ? ?
H114b .77464 1.01732 .34181 .07300 Uiso ? ? 1.00000 ? ?
H115a .59090 1.04349 .30093 .07700 Uiso ? ? 1.00000 ? ?
H115b .49184 .96628 .29205 .07700 Uiso ? ? 1.00000 ? ?
H1152 .67126 1.08649 .20226 .12900 Uiso ? ? 1.00000 ? ?
H1153 .66689 1.06912 .07948 .18400 Uiso ? ? 1.00000 ? ?
H1154 .57603 .93945 .01207 .19800 Uiso ? ? 1.00000 ? ?
H1155 .46600 .82715 .05872 .18300 Uiso ? ? 1.00000 ? ?
H1156 .46362 .84805 .18521 .11900 Uiso ? ? 1.00000 ? ?
H116a .60389 .97670 .40971 .07300 Uiso ? ? 1.00000 ? ?
H116b .67983 .89616 .41502 .07300 Uiso ? ? 1.00000 ? ?
H121a .59914 .57633 .08471 .13400 Uiso ? ? .819(11) ? ?
H121b .53307 .66165 .10432 .13400 Uiso ? ? .819(11) ? ?
H121'a .64655 .51778 .13142 .14400 Uiso ? ? .181(11) ? ?
H121'b .64331 .53706 .21174 .14400 Uiso ? ? .181(11) ? ?
H122a .53782 .50990 .16986 .12100 Uiso ? ? 1.00000 ? ?
H122b .43389 .53813 .12595 .12100 Uiso ? ? 1.00000 ? ?
H1232 .33050 .64577 .11147 .11100 Uiso ? ? 1.00000 ? ?
H1233 .18643 .74699 .11707 .13600 Uiso ? ? 1.00000 ? ?
H1234 .14568 .82383 .22371 .12600 Uiso ? ? 1.00000 ? ?
H1235 .24914 .80028 .33010 .10900 Uiso ? ? 1.00000 ? ?
H124a .43304 .62963 .34568 .07900 Uiso ? ? 1.00000 ? ?
H124b .37579 .70741 .38799 .07900 Uiso ? ? 1.00000 ? ?
H125a .55770 .71593 .46240 .09700 Uiso ? ? 1.00000 ? ?
H125b .66676 .75984 .43832 .09700 Uiso ? ? 1.00000 ? ?
H1252 .56081 .56446 .47630 .11400 Uiso ? ? 1.00000 ? ?
H1253 .62376 .41785 .45176 .13800 Uiso ? ? 1.00000 ? ?
H1254 .72926 .38251 .35727 .15600 Uiso ? ? 1.00000 ? ?
H1255 .76944 .49389 .28740 .19400 Uiso ? ? 1.00000 ? ?
H1256 .72092 .64793 .32036 .17300 Uiso ? ? 1.00000 ? ?
H126a .49104 .85457 .43662 .07300 Uiso ? ? 1.00000 ? ?
H126b .45057 .86559 .36015 .07300 Uiso ? ? 1.00000 ? ?
H211a 1.13457 .74498 .69600 .15000 Uiso ? ? 1.00000 ? ?
H211b 1.02755 .67508 .68390 .15000 Uiso ? ? 1.00000 ? ?
H212a 1.01937 .85907 .66639 .16100 Uiso ? ? 1.00000 ? ?
H212b 1.02125 .78034 .60414 .16100 Uiso ? ? 1.00000 ? ?
H2132 .92718 .93904 .60870 .10100 Uiso ? ? 1.00000 ? ?
H2133 .79571 1.03552 .57122 .10300 Uiso ? ? 1.00000 ? ?
H2134 .60329 .99521 .56457 .09900 Uiso ? ? 1.00000 ? ?
H2135 .53711 .85352 .59765 .08700 Uiso ? ? 1.00000 ? ?
H214a .57226 .70185 .61458 .08800 Uiso ? ? 1.00000 ? ?
H214b .69292 .66974 .61242 .08800 Uiso ? ? 1.00000 ? ?
H215a .60855 .59671 .76101 .10100 Uiso ? ? 1.00000 ? ?
H215b .56578 .57768 .68182 .10100 Uiso ? ? 1.00000 ? ?
H2152 .68210 .50829 .59647 .12800 Uiso ? ? 1.00000 ? ?
H2153 .84404 .42752 .57494 .17000 Uiso ? ? 1.00000 ? ?
H2154 .98344 .42607 .66810 .17800 Uiso ? ? 1.00000 ? ?
H2155 .96753 .49630 .78161 .17100 Uiso ? ? 1.00000 ? ?
H2156 .79912 .57250 .80380 .13300 Uiso ? ? 1.00000 ? ?
H216a .57364 .81868 .73059 .09100 Uiso ? ? 1.00000 ? ?
H216b .49702 .72884 .73233 .09100 Uiso ? ? 1.00000 ? ?
H221a 1.06910 .66796 .81632 .14500 Uiso ? ? 1.00000 ? ?
H221b 1.17125 .73883 .81327 .14500 Uiso ? ? 1.00000 ? ?
H222a 1.11386 .74877 .92352 .13900 Uiso ? ? 1.00000 ? ?
H222b 1.11013 .84162 .89421 .13900 Uiso ? ? 1.00000 ? ?
H2232 1.02571 .61940 .92865 .11700 Uiso ? ? 1.00000 ? ?
H2233 .90725 .49944 .96129 .13200 Uiso ? ? 1.00000 ? ?
H2234 .71837 .51753 .97598 .11500 Uiso ? ? 1.00000 ? ?
H2235 .64193 .65798 .95870 .10000 Uiso ? ? 1.00000 ? ?
H224a .67839 .81942 .95088 .08800 Uiso ? ? 1.00000 ? ?
H224b .79969 .86197 .94542 .08800 Uiso ? ? 1.00000 ? ?
H225a .66089 .93534 .80438 .09200 Uiso ? ? 1.00000 ? ?
H225b .65413 .95255 .88440 .09200 Uiso ? ? 1.00000 ? ?
H2252 .80716 1.04023 .96065 .13000 Uiso ? ? 1.00000 ? ?
H2253 .99753 1.11741 .97519 .16000 Uiso ? ? 1.00000 ? ?
H2254 1.10933 1.09394 .88282 .17100 Uiso ? ? 1.00000 ? ?
H2255 1.03264 1.01551 .77435 .16500 Uiso ? ? 1.00000 ? ?
H2256 .84842 .94091 .76030 .12000 Uiso ? ? 1.00000 ? ?
H226a .59505 .71463 .84098 .08800 Uiso ? ? 1.00000 ? ?
H226b .53711 .80613 .84582 .08800 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 136 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 152 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ag ? 0 4 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 4 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 8 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 28 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O10 Ag1 O113 . . . 67.28(10) ?
O10 Ag1 N115 . . . 143.12(12) ?
O10 Ag1 O123 . . . 66.00(11) ?
O10 Ag1 N125 . . . 135.56(12) ?
O113 Ag1 N115 . . . 81.38(11) ?
O113 Ag1 O123 . . . 132.28(10) ?
O113 Ag1 N125 . . . 134.31(11) ?
N115 Ag1 O123 . . . 145.71(11) ?
N115 Ag1 N125 . . . 80.48(12) ?
O123 Ag1 N125 . . . 78.10(11) ?
O20 Ag2 O213 . . . 68.12(13) ?
O20 Ag2 N215 . . . 142.24(13) ?
O20 Ag2 O223 . . . 66.57(13) ?
O20 Ag2 N225 . . . 137.89(12) ?
O213 Ag2 N215 . . . 80.02(12) ?
O213 Ag2 O223 . . . 133.87(11) ?
O213 Ag2 N225 . . . 136.70(13) ?
N215 Ag2 O223 . . . 145.18(13) ?
N215 Ag2 N225 . . . 79.58(12) ?
O223 Ag2 N225 . . . 77.77(11) ?
Ag1 O10 C111 . . . 114.6(4) ?
Ag1 O10 C111' . . . 111.6(13) ?
Ag1 O10 C121 . . . 112.6(4) ?
Ag1 O10 C121' . . . 116.0(17) ?
C111 O10 C121 . . . 113.5(5) ?
C111' O10 C121' . . . 103.0(19) ?
O10 C111 C112 . . . 108.7(5) ?
O10 C111 H111a . . . 111.2 ?
O10 C111 H111b . . . 108.4 ?
C112 C111 H111a . . . 108.7 ?
C112 C111 H111b . . . 108.3 ?
H111a C111 H111b . . . 111.5 ?
O10 C111' C112 . . . 113(2) ?
O10 C111' H111'a . . . 115 ?
O10 C111' H111'b . . . 107 ?
C112 C111' H111'a . . . 111 ?
C112 C111' H111'b . . . 104 ?
H111'a C111' H111'b . . . 106 ?
C111 C112 O113 . . . 109.2(5) ?
C111 C112 H112a . . . 111.3 ?
C111 C112 H112b . . . 109.6 ?
C111' C112 O113 . . . 122.7(15) ?
O113 C112 H112a . . . 111.8 ?
O113 C112 H112b . . . 108.6 ?
H112a C112 H112b . . . 106.3 ?
Ag1 O113 C112 . . . 105.8(3) ?
Ag1 O113 C1131 . . . 100.1(2) ?
C112 O113 C1131 . . . 119.0(4) ?
O113 C1131 C1132 . . . 124.1(4) ?
O113 C1131 C1136 . . . 115.2(4) ?
C1132 C1131 C1136 . . . 120.7(4) ?
C1131 C1132 C1133 . . . 120.0(5) ?
C1131 C1132 H1132 . . . 119.8 ?
C1133 C1132 H1132 . . . 120.2 ?
C1132 C1133 C1134 . . . 120.9(5) ?
C1132 C1133 H1133 . . . 119.2 ?
C1134 C1133 H1133 . . . 120.0 ?
C1133 C1134 C1135 . . . 119.0(5) ?
C1133 C1134 H1134 . . . 120.6 ?
C1135 C1134 H1134 . . . 120.4 ?
C1134 C1135 C1136 . . . 122.0(4) ?
C1134 C1135 H1135 . . . 118.6 ?
C1136 C1135 H1135 . . . 119.4 ?
C1131 C1136 C1135 . . . 117.3(4) ?
C1131 C1136 C114 . . . 121.8(4) ?
C1135 C1136 C114 . . . 120.8(4) ?
C1136 C114 N115 . . . 114.4(4) ?
C1136 C114 H114a . . . 108.5 ?
C1136 C114 H114b . . . 109.0 ?
N115 C114 H114a . . . 108.3 ?
N115 C114 H114b . . . 109.3 ?
H114a C114 H114b . . . 106.9 ?
Ag1 N115 C114 . . . 110.4(2) ?
Ag1 N115 C115 . . . 113.5(2) ?
Ag1 N115 C116 . . . 103.9(2) ?
C114 N115 C115 . . . 108.7(3) ?
C114 N115 C116 . . . 110.9(3) ?
C115 N115 C116 . . . 109.5(3) ?
N115 C115 C1151 . . . 112.9(4) ?
N115 C115 H115a . . . 108.9 ?
N115 C115 H115b . . . 108.7 ?
C1151 C115 H115a . . . 109.8 ?
C1151 C115 H115b . . . 109.9 ?
H115a C115 H115b . . . 106.3 ?
C115 C1151 C1152 . . . 120.6(4) ?
C115 C1151 C1156 . . . 119.2(5) ?
C1152 C1151 C1156 . . . 120.1(5) ?
C1151 C1152 C1153 . . . 118.8(7) ?
C1151 C1152 H1152 . . . 119.8 ?
C1153 C1152 H1152 . . . 121.4 ?
C1152 C1153 C1154 . . . 121.3(11) ?
C1152 C1153 H1153 . . . 117.2 ?
C1154 C1153 H1153 . . . 121.2 ?
C1153 C1154 C1155 . . . 120.4(9) ?
C1153 C1154 H1154 . . . 115.5 ?
C1155 C1154 H1154 . . . 123.8 ?
C1154 C1155 C1156 . . . 119.1(8) ?
C1154 C1155 H1155 . . . 117.7 ?
C1156 C1155 H1155 . . . 123.2 ?
C1151 C1156 C1155 . . . 120.2(6) ?
C1151 C1156 H1156 . . . 119.3 ?
C1155 C1156 H1156 . . . 120.5 ?
N115 C116 C126 . . . 112.0(3) ?
N115 C116 H116a . . . 110.1 ?
N115 C116 H116b . . . 109.2 ?
C126 C116 H116a . . . 110.3 ?
C126 C116 H116b . . . 108.1 ?
H116a C116 H116b . . . 106.9 ?
O10 C121 C122 . . . 108.9(6) ?
O10 C121 H121a . . . 108.4 ?
O10 C121 H121b . . . 110.4 ?
C122 C121 H121a . . . 108.6 ?
C122 C121 H121b . . . 108.6 ?
H121a C121 H121b . . . 111.9 ?
O10 C121' C122 . . . 111(2) ?
O10 C121' H121'a . . . 119 ?
O10 C121' H121'b . . . 109 ?
C122 C121' H121'a . . . 114 ?
C122 C121' H121'b . . . 106 ?
H121'a C121' H121'b . . . 96 ?
C121 C122 O123 . . . 115.8(5) ?
C121 C122 H122a . . . 108.3 ?
C121 C122 H122b . . . 108.7 ?
C121' C122 O123 . . . 109.9(17) ?
O123 C122 H122a . . . 107.4 ?
O123 C122 H122b . . . 109.5 ?
H122a C122 H122b . . . 106.8 ?
Ag1 O123 C122 . . . 106.3(3) ?
Ag1 O123 C1231 . . . 90.4(2) ?
C122 O123 C1231 . . . 121.0(4) ?
O123 C1231 C1232 . . . 123.5(5) ?
O123 C1231 C1236 . . . 114.8(4) ?
C1232 C1231 C1236 . . . 121.7(5) ?
C1231 C1232 C1233 . . . 118.8(6) ?
C1231 C1232 H1232 . . . 120.6 ?
C1233 C1232 H1232 . . . 120.6 ?
C1232 C1233 C1234 . . . 121.6(7) ?
C1232 C1233 H1233 . . . 119.2 ?
C1234 C1233 H1233 . . . 119.2 ?
C1233 C1234 C1235 . . . 119.2(6) ?
C1233 C1234 H1234 . . . 120.1 ?
C1235 C1234 H1234 . . . 120.7 ?
C1234 C1235 C1236 . . . 121.3(6) ?
C1234 C1235 H1235 . . . 119.7 ?
C1236 C1235 H1235 . . . 119.0 ?
C1231 C1236 C1235 . . . 117.3(5) ?
C1231 C1236 C124 . . . 120.8(4) ?
C1235 C1236 C124 . . . 121.8(5) ?
C1236 C124 N125 . . . 113.5(4) ?
C1236 C124 H124a . . . 109.3 ?
C1236 C124 H124b . . . 109.1 ?
N125 C124 H124a . . . 109.0 ?
N125 C124 H124b . . . 109.0 ?
H124a C124 H124b . . . 106.7 ?
Ag1 N125 C124 . . . 110.4(3) ?
Ag1 N125 C125 . . . 116.4(3) ?
Ag1 N125 C126 . . . 101.5(3) ?
C124 N125 C125 . . . 109.5(4) ?
C124 N125 C126 . . . 109.4(3) ?
C125 N125 C126 . . . 109.2(3) ?
N125 C125 C1251 . . . 115.0(4) ?
N125 C125 H125a . . . 108.8 ?
N125 C125 H125b . . . 108.6 ?
C1251 C125 H125a . . . 109.2 ?
C1251 C125 H125b . . . 109.4 ?
H125a C125 H125b . . . 105.4 ?
C125 C1251 C1252 . . . 120.4(5) ?
C125 C1251 C1256 . . . 123.1(6) ?
C1252 C1251 C1256 . . . 116.5(6) ?
C1251 C1252 C1253 . . . 121.3(6) ?
C1251 C1252 H1252 . . . 118.6 ?
C1253 C1252 H1252 . . . 120.1 ?
C1252 C1253 C1254 . . . 121.0(7) ?
C1252 C1253 H1253 . . . 117.8 ?
C1254 C1253 H1253 . . . 121.2 ?
C1253 C1254 C1255 . . . 119.3(8) ?
C1253 C1254 H1254 . . . 119.4 ?
C1255 C1254 H1254 . . . 121.3 ?
C1254 C1255 C1256 . . . 119.2(9) ?
C1254 C1255 H1255 . . . 118.3 ?
C1256 C1255 H1255 . . . 122.4 ?
C1251 C1256 C1255 . . . 122.6(8) ?
C1251 C1256 H1256 . . . 119.1 ?
C1255 C1256 H1256 . . . 118.4 ?
C116 C126 N125 . . . 113.1(4) ?
C116 C126 H126a . . . 109.8 ?
C116 C126 H126b . . . 108.4 ?
N125 C126 H126a . . . 109.3 ?
N125 C126 H126b . . . 109.1 ?
H126a C126 H126b . . . 106.9 ?
Ag2 O20 C211 . . . 112.2(3) ?
Ag2 O20 C221 . . . 114.1(4) ?
C211 O20 C221 . . . 118.0(5) ?
O20 C211 C212 . . . 111.8(6) ?
O20 C211 H211a . . . 110.6 ?
O20 C211 H211b . . . 108.2 ?
C212 C211 H211a . . . 112.1 ?
C212 C211 H211b . . . 108.0 ?
H211a C211 H211b . . . 105.9 ?
C211 C212 O213 . . . 109.2(6) ?
C211 C212 H212a . . . 108.3 ?
C211 C212 H212b . . . 112.7 ?
O213 C212 H212a . . . 108.9 ?
O213 C212 H212b . . . 111.5 ?
H212a C212 H212b . . . 106.1 ?
Ag2 O213 C212 . . . 108.8(4) ?
Ag2 O213 C2131 . . . 105.7(3) ?
C212 O213 C2131 . . . 118.6(5) ?
O213 C2131 C2132 . . . 124.8(5) ?
O213 C2131 C2136 . . . 115.0(5) ?
C2132 C2131 C2136 . . . 120.1(5) ?
C2131 C2132 C2133 . . . 119.6(5) ?
C2131 C2132 H2132 . . . 120.9 ?
C2133 C2132 H2132 . . . 119.4 ?
C2132 C2133 C2134 . . . 121.4(6) ?
C2132 C2133 H2133 . . . 119.3 ?
C2134 C2133 H2133 . . . 119.3 ?
C2133 C2134 C2135 . . . 119.6(5) ?
C2133 C2134 H2134 . . . 120.2 ?
C2135 C2134 H2134 . . . 120.2 ?
C2134 C2135 C2136 . . . 121.3(5) ?
C2134 C2135 H2135 . . . 119.6 ?
C2136 C2135 H2135 . . . 119.1 ?
C2131 C2136 C2135 . . . 118.0(5) ?
C2131 C2136 C214 . . . 121.6(4) ?
C2135 C2136 C214 . . . 120.2(4) ?
C2136 C214 N215 . . . 115.6(3) ?
C2136 C214 H214a . . . 109.3 ?
C2136 C214 H214b . . . 108.5 ?
N215 C214 H214a . . . 108.8 ?
N215 C214 H214b . . . 107.9 ?
H214a C214 H214b . . . 106.4 ?
Ag2 N215 C214 . . . 112.5(3) ?
Ag2 N215 C215 . . . 110.0(3) ?
Ag2 N215 C216 . . . 104.4(2) ?
C214 N215 C215 . . . 108.8(3) ?
C214 N215 C216 . . . 110.5(4) ?
C215 N215 C216 . . . 110.6(4) ?
N215 C215 C2151 . . . 112.3(5) ?
N215 C215 H215a . . . 109.3 ?
N215 C215 H215b . . . 109.4 ?
C2151 C215 H215a . . . 110.0 ?
C2151 C215 H215b . . . 109.7 ?
H215a C215 H215b . . . 105.9 ?
C215 C2151 C2152 . . . 122.0(6) ?
C215 C2151 C2156 . . . 119.5(6) ?
C2152 C2151 C2156 . . . 118.5(6) ?
C2151 C2152 C2153 . . . 121.3(7) ?
C2151 C2152 H2152 . . . 118.1 ?
C2153 C2152 H2152 . . . 120.6 ?
C2152 C2153 C2154 . . . 119.0(8) ?
C2152 C2153 H2153 . . . 120.5 ?
C2154 C2153 H2153 . . . 120.4 ?
C2153 C2154 C2155 . . . 121.5(9) ?
C2153 C2154 H2154 . . . 118.5 ?
C2155 C2154 H2154 . . . 120.0 ?
C2154 C2155 C2156 . . . 118.5(9) ?
C2154 C2155 H2155 . . . 118.4 ?
C2156 C2155 H2155 . . . 123.1 ?
C2151 C2156 C2155 . . . 121.2(7) ?
C2151 C2156 H2156 . . . 119.6 ?
C2155 C2156 H2156 . . . 119.3 ?
N215 C216 C226 . . . 113.1(4) ?
N215 C216 H216a . . . 108.8 ?
N215 C216 H216b . . . 109.3 ?
C226 C216 H216a . . . 108.5 ?
C226 C216 H216b . . . 110.0 ?
H216a C216 H216b . . . 107.1 ?
O20 C221 C222 . . . 113.2(6) ?
O20 C221 H221a . . . 108.0 ?
O20 C221 H221b . . . 109.3 ?
C222 C221 H221a . . . 108.5 ?
C222 C221 H221b . . . 111.0 ?
H221a C221 H221b . . . 106.5 ?
C221 C222 O223 . . . 114.4(5) ?
C221 C222 H222a . . . 110.1 ?
C221 C222 H222b . . . 107.8 ?
O223 C222 H222a . . . 109.1 ?
O223 C222 H222b . . . 108.5 ?
H222a C222 H222b . . . 106.6 ?
Ag2 O223 C222 . . . 108.2(4) ?
Ag2 O223 C2231 . . . 93.9(3) ?
C222 O223 C2231 . . . 121.4(5) ?
O223 C2231 C2232 . . . 123.9(5) ?
O223 C2231 C2236 . . . 114.6(5) ?
C2232 C2231 C2236 . . . 121.5(5) ?
C2231 C2232 C2233 . . . 118.3(6) ?
C2231 C2232 H2232 . . . 120.8 ?
C2233 C2232 H2232 . . . 121.0 ?
C2232 C2233 C2234 . . . 121.5(7) ?
C2232 C2233 H2233 . . . 119.2 ?
C2234 C2233 H2233 . . . 119.2 ?
C2233 C2234 C2235 . . . 119.9(6) ?
C2233 C2234 H2234 . . . 120.3 ?
C2235 C2234 H2234 . . . 119.9 ?
C2234 C2235 C2236 . . . 120.6(5) ?
C2234 C2235 H2235 . . . 120.2 ?
C2236 C2235 H2235 . . . 119.1 ?
C2231 C2236 C2235 . . . 118.1(5) ?
C2231 C2236 C224 . . . 120.4(5) ?
C2235 C2236 C224 . . . 121.4(5) ?
C2236 C224 N225 . . . 115.4(4) ?
C2236 C224 H224a . . . 108.6 ?
C2236 C224 H224b . . . 108.5 ?
N225 C224 H224a . . . 108.9 ?
N225 C224 H224b . . . 108.8 ?
H224a C224 H224b . . . 106.3 ?
Ag2 N225 C224 . . . 110.6(3) ?
Ag2 N225 C225 . . . 112.4(3) ?
Ag2 N225 C226 . . . 103.4(3) ?
C224 N225 C225 . . . 109.9(3) ?
C224 N225 C226 . . . 110.0(4) ?
C225 N225 C226 . . . 110.4(4) ?
N225 C225 C2251 . . . 112.2(4) ?
N225 C225 H225a . . . 109.6 ?
N225 C225 H225b . . . 109.4 ?
C2251 C225 H225a . . . 109.6 ?
C2251 C225 H225b . . . 109.8 ?
H225a C225 H225b . . . 106.1 ?
C225 C2251 C2252 . . . 122.1(6) ?
C225 C2251 C2256 . . . 119.8(5) ?
C2252 C2251 C2256 . . . 118.1(5) ?
C2251 C2252 C2253 . . . 120.3(7) ?
C2251 C2252 H2252 . . . 119.1 ?
C2253 C2252 H2252 . . . 120.7 ?
C2252 C2253 C2254 . . . 120.2(8) ?
C2252 C2253 H2253 . . . 121.9 ?
C2254 C2253 H2253 . . . 117.9 ?
C2253 C2254 C2255 . . . 119.5(9) ?
C2253 C2254 H2254 . . . 122.9 ?
C2255 C2254 H2254 . . . 117.5 ?
C2254 C2255 C2256 . . . 121.1(10) ?
C2254 C2255 H2255 . . . 121.6 ?
C2256 C2255 H2255 . . . 117.3 ?
C2251 C2256 C2255 . . . 120.8(7) ?
C2251 C2256 H2256 . . . 117.7 ?
C2255 C2256 H2256 . . . 121.5 ?
C216 C226 N225 . . . 113.4(4) ?
C216 C226 H226a . . . 108.3 ?
C216 C226 H226b . . . 109.4 ?
N225 C226 H226a . . . 109.3 ?
N225 C226 H226b . . . 109.4 ?
H226a C226 H226b . . . 106.9 ?
O11 Cl1 O12 . . . 104.7(12) ?
O11 Cl1 O13 . . . 116.3(9) ?
O11 Cl1 O14 . . . 103.7(6) ?
O12 Cl1 O13 . . . 115.0(13) ?
O12 Cl1 O14 . . . 104.4(11) ?
O13 Cl1 O14 . . . 111.4(9) ?
O11' Cl1 O12' . . . 106.5(18) ?
O11' Cl1 O13' . . . 105.7(17) ?
O11' Cl1 O14' . . . 124(2) ?
O12' Cl1 O13' . . . 97.1(11) ?
O12' Cl1 O14' . . . 111.3(14) ?
O13' Cl1 O14' . . . 108.6(13) ?
O21 Cl2 O22 . . . 106.4(7) ?
O21 Cl2 O23 . . . 112.6(10) ?
O21 Cl2 O24 . . . 117.9(9) ?
O21 Cl2 O22' . . . 110.8(11) ?
O21 Cl2 O23' . . . 102.1(10) ?
O21 Cl2 O24' . . . 112.8(12) ?
O22 Cl2 O23 . . . 106.9(13) ?
O22 Cl2 O24 . . . 101.9(14) ?
O23 Cl2 O24 . . . 109.9(11) ?
O22' Cl2 O23' . . . 104.9(15) ?
O22' Cl2 O24' . . . 118(2) ?
O23' Cl2 O24' . . . 107(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 O10 . . 2.360(3) ?
Ag1 O113 . . 2.688(3) ?
Ag1 N115 . . 2.346(3) ?
Ag1 O123 . . 2.753(3) ?
Ag1 N125 . . 2.369(4) ?
Ag2 O20 . . 2.388(3) ?
Ag2 O213 . . 2.584(4) ?
Ag2 N215 . . 2.367(4) ?
Ag2 O223 . . 2.711(4) ?
Ag2 N225 . . 2.375(4) ?
O10 C111 . . 1.422(9) ?
O10 C111' . . 1.52(3) ?
O10 C121 . . 1.445(8) ?
O10 C121' . . 1.43(3) ?
C111 C112 . . 1.457(9) ?
C111 H111a . . .915 ?
C111 H111b . . .961 ?
C111' C112 . . 1.28(3) ?
C111' H111'a . . .91 ?
C111' H111'b . . 1.03 ?
C112 O113 . . 1.425(7) ?
C112 H112a . . .944 ?
C112 H112b . . .994 ?
O113 C1131 . . 1.378(5) ?
C1131 C1132 . . 1.386(7) ?
C1131 C1136 . . 1.396(6) ?
C1132 C1133 . . 1.365(8) ?
C1132 H1132 . . .976 ?
C1133 C1134 . . 1.367(8) ?
C1133 H1133 . . .974 ?
C1134 C1135 . . 1.385(8) ?
C1134 H1134 . . .976 ?
C1135 C1136 . . 1.383(6) ?
C1135 H1135 . . .981 ?
C1136 C114 . . 1.502(6) ?
C114 N115 . . 1.485(5) ?
C114 H114a . . .971 ?
C114 H114b . . .960 ?
N115 C115 . . 1.490(6) ?
N115 C116 . . 1.488(6) ?
C115 C1151 . . 1.494(7) ?
C115 H115a . . .969 ?
C115 H115b . . .969 ?
C1151 C1152 . . 1.373(9) ?
C1151 C1156 . . 1.368(7) ?
C1152 C1153 . . 1.383(13) ?
C1152 H1152 . . .985 ?
C1153 C1154 . . 1.342(17) ?
C1153 H1153 . . 1.008 ?
C1154 C1155 . . 1.369(18) ?
C1154 H1154 . . .953 ?
C1155 C1156 . . 1.389(10) ?
C1155 H1155 . . .995 ?
C1156 H1156 . . .994 ?
C116 C126 . . 1.523(6) ?
C116 H116a . . .958 ?
C116 H116b . . .973 ?
C121 C122 . . 1.436(11) ?
C121 H121a . . .954 ?
C121 H121b . . .918 ?
C121' C122 . . 1.41(4) ?
C121' H121'a . . .97 ?
C121' H121'b . . 1.11 ?
C122 O123 . . 1.444(7) ?
C122 H122a . . .984 ?
C122 H122b . . .948 ?
O123 C1231 . . 1.371(6) ?
C1231 C1232 . . 1.380(8) ?
C1231 C1236 . . 1.398(7) ?
C1232 C1233 . . 1.376(10) ?
C1232 H1232 . . .989 ?
C1233 C1234 . . 1.362(11) ?
C1233 H1233 . . .978 ?
C1234 C1235 . . 1.394(10) ?
C1234 H1234 . . .971 ?
C1235 C1236 . . 1.389(7) ?
C1235 H1235 . . .996 ?
C1236 C124 . . 1.496(7) ?
C124 N125 . . 1.494(5) ?
C124 H124a . . .965 ?
C124 H124b . . .969 ?
N125 C125 . . 1.477(7) ?
N125 C126 . . 1.480(5) ?
C125 C1251 . . 1.493(8) ?
C125 H125a . . .975 ?
C125 H125b . . .974 ?
C1251 C1252 . . 1.364(9) ?
C1251 C1256 . . 1.362(11) ?
C1252 C1253 . . 1.378(10) ?
C1252 H1252 . . .979 ?
C1253 C1254 . . 1.354(13) ?
C1253 H1253 . . .991 ?
C1254 C1255 . . 1.344(14) ?
C1254 H1254 . . .980 ?
C1255 C1256 . . 1.395(12) ?
C1255 H1255 . . .982 ?
C1256 H1256 . . .982 ?
C126 H126a . . .968 ?
C126 H126b . . .963 ?
O20 C211 . . 1.392(9) ?
O20 C221 . . 1.396(9) ?
C211 C212 . . 1.431(12) ?
C211 H211a . . .956 ?
C211 H211b . . .987 ?
C212 O213 . . 1.442(7) ?
C212 H212a . . .988 ?
C212 H212b . . .952 ?
O213 C2131 . . 1.367(7) ?
C2131 C2132 . . 1.392(8) ?
C2131 C2136 . . 1.394(7) ?
C2132 C2133 . . 1.368(9) ?
C2132 H2132 . . .980 ?
C2133 C2134 . . 1.345(9) ?
C2133 H2133 . . .971 ?
C2134 C2135 . . 1.385(8) ?
C2134 H2134 . . .980 ?
C2135 C2136 . . 1.385(7) ?
C2135 H2135 . . .981 ?
C2136 C214 . . 1.505(7) ?
C214 N215 . . 1.489(6) ?
C214 H214a . . .965 ?
C214 H214b . . .973 ?
N215 C215 . . 1.497(7) ?
N215 C216 . . 1.480(6) ?
C215 C2151 . . 1.484(9) ?
C215 H215a . . .971 ?
C215 H215b . . .973 ?
C2151 C2152 . . 1.388(9) ?
C2151 C2156 . . 1.368(9) ?
C2152 C2153 . . 1.369(13) ?
C2152 H2152 . . .994 ?
C2153 C2154 . . 1.368(15) ?
C2153 H2153 . . 1.002 ?
C2154 C2155 . . 1.374(16) ?
C2154 H2154 . . .968 ?
C2155 C2156 . . 1.390(12) ?
C2155 H2155 . . .990 ?
C2156 H2156 . . .995 ?
C216 C226 . . 1.521(7) ?
C216 H216a . . .965 ?
C216 H216b . . .964 ?
C221 C222 . . 1.433(11) ?
C221 H221a . . .975 ?
C221 H221b . . .961 ?
C222 O223 . . 1.439(7) ?
C222 H222a . . .961 ?
C222 H222b . . .974 ?
O223 C2231 . . 1.376(7) ?
C2231 C2232 . . 1.385(9) ?
C2231 C2236 . . 1.393(7) ?
C2232 C2233 . . 1.385(10) ?
C2232 H2232 . . .983 ?
C2233 C2234 . . 1.359(12) ?
C2233 H2233 . . .977 ?
C2234 C2235 . . 1.385(9) ?
C2234 H2234 . . .981 ?
C2235 C2236 . . 1.389(8) ?
C2235 H2235 . . .984 ?
C2236 C224 . . 1.507(7) ?
C224 N225 . . 1.479(6) ?
C224 H224a . . .968 ?
C224 H224b . . .970 ?
N225 C225 . . 1.486(7) ?
N225 C226 . . 1.482(5) ?
C225 C2251 . . 1.498(7) ?
C225 H225a . . .969 ?
C225 H225b . . .972 ?
C2251 C2252 . . 1.369(8) ?
C2251 C2256 . . 1.368(9) ?
C2252 C2253 . . 1.399(12) ?
C2252 H2252 . . .995 ?
C2253 C2254 . . 1.353(16) ?
C2253 H2253 . . .990 ?
C2254 C2255 . . 1.342(15) ?
C2254 H2254 . . .967 ?
C2255 C2256 . . 1.375(11) ?
C2255 H2255 . . 1.002 ?
C2256 H2256 . . .987 ?
C226 H226a . . .965 ?
C226 H226b . . .966 ?
Cl1 O11 . . 1.433(11) ?
Cl1 O12 . . 1.396(18) ?
Cl1 O13 . . 1.330(11) ?
Cl1 O14 . . 1.452(10) ?
Cl1 O11' . . 1.37(3) ?
Cl1 O12' . . 1.40(2) ?
Cl1 O13' . . 1.490(15) ?
Cl1 O14' . . 1.296(18) ?
Cl2 O21 . . 1.394(6) ?
Cl2 O22 . . 1.414(14) ?
Cl2 O23 . . 1.328(13) ?
Cl2 O24 . . 1.401(17) ?
Cl2 O22' . . 1.38(2) ?
Cl2 O23' . . 1.43(2) ?
Cl2 O24' . . 1.28(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
