#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/03/7010346.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_7010346
loop_
_publ_author_name
'Gioia Lobbia, Giancarlo'
'Pellei, Maura'
'Pettinari, Claudio'
'Santini, Carlo'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Bridged poly(1-imidazolyl)borate silver(I) complexes containing
 tertiary mono(phosphine) ligands. The first structurally authenticated
 bis(imidazolyl)borate metal complex †
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              528
_journal_paper_doi               10.1039/b008135n
_journal_year                    2001
_chemical_formula_sum            'C98 H159 Ag2 B2 N17 P4'
_chemical_formula_weight         1936.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.26(2)
_cell_angle_beta                 102.07(2)
_cell_angle_gamma                99.520(10)
_cell_formula_units_Z            2
_cell_length_a                   18.313(2)
_cell_length_b                   13.177(3)
_cell_length_c                   12.025(4)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      14.0
_cell_volume                     2528.4(12)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
 CAD4 diffractometer
;
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8890
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    .504
_exptl_absorpt_correction_T_max  .86
_exptl_absorpt_correction_T_min  .74
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 XTAL absorb                
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .66
_exptl_crystal_size_min          .42
_refine_diff_density_max         .78
_refine_diff_density_min         -.54
_refine_ls_goodness_of_fit_all   1.71
_refine_ls_goodness_of_fit_ref   1.84
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     576
_refine_ls_number_reflns         7060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .099
_refine_ls_shift/su_mean         .0029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_ref         .050
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              12
_reflns_limit_l_min              -13
_reflns_number_gt                7060
_reflns_number_observed          7060
_reflns_number_total             8890
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            b008135n.txt
_cod_data_source_block           cpztp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_matrix_type' value 'atom-block' changed to 'atomblock'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7010346
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
Ag .20956(2) .48268(3) .24114(3) .04125(14) Uani ? ? 1.00000 ? ?
B .1055(3) .7915(4) .0214(4) .044(2) Uani ? ? 1.00000 ? ?
N11 .11248(18) .6761(3) .0222(3) .0429(14) Uani ? ? 1.00000 ? ?
C12 .1278(2) .6506(3) .1215(4) .0495(18) Uani ? ? 1.00000 ? ?
N13 .1328(2) .5458(3) .0916(3) .0568(16) Uani ? ? 1.00000 ? ?
C14 .1186(3) .5007(3) -.0357(4) .057(2) Uani ? ? 1.00000 ? ?
C15 .1066(3) .5780(4) -.0790(4) .057(2) Uani ? ? 1.00000 ? ?
N21 .02531(18) .7686(3) -.0709(3) .0432(14) Uani ? ? 1.00000 ? ?
C22 -.0350(2) .6748(3) -.1158(4) .0513(18) Uani ? ? 1.00000 ? ?
N23 -.09930(18) .6799(3) -.1829(3) .0513(15) Uani ? ? 1.00000 ? ?
C24 -.0803(2) .7852(4) -.1816(4) .057(2) Uani ? ? 1.00000 ? ?
C25 -.0055(3) .8401(4) -.1139(4) .059(2) Uani ? ? 1.00000 ? ?
N31 .11025(19) .8780(3) .1515(3) .0486(15) Uani ? ? 1.00000 ? ?
C32 .1732(3) .9552(4) .2438(4) .072(2) Uani ? ? 1.00000 ? ?
N33 .1576(3) 1.0112(4) .3485(4) .103(3) Uani ? ? 1.00000 ? ?
C34 .0803(3) .9678(5) .3239(5) .092(3) Uani ? ? 1.00000 ? ?
C35 .0527(3) .8888(4) .2061(5) .076(3) Uani ? ? 1.00000 ? ?
N41 .17440(19) .8360(3) -.0182(3) .0512(15) Uani ? ? 1.00000 ? ?
C42 .2376(3) .7978(5) -.0261(6) .088(3) Uani ? ? 1.00000 ? ?
N43 .2907(3) .8652(5) -.0454(5) .124(3) Uani ? ? 1.00000 ? ?
C44 .2608(3) .9518(5) -.0509(5) .084(3) Uani ? ? 1.00000 ? ?
C45 .1925(3) .9325(4) -.0342(5) .077(3) Uani ? ? 1.00000 ? ?
P1 .22685(6) .63803(8) .44972(9) .0394(4) Uani ? ? 1.00000 ? ?
C111 .1429(2) .6976(3) .4724(4) .0482(18) Uani ? ? 1.00000 ? ?
C112 .0657(3) .6121(4) .3866(4) .061(2) Uani ? ? 1.00000 ? ?
C113 -.0008(3) .6677(4) .3935(5) .074(2) Uani ? ? 1.00000 ? ?
C114 -.0043(3) .7269(5) .5264(5) .086(3) Uani ? ? 1.00000 ? ?
C115 .0722(3) .8108(5) .6114(5) .084(3) Uani ? ? 1.00000 ? ?
C116 .1389(3) .7534(4) .6078(4) .067(2) Uani ? ? 1.00000 ? ?
C121 .3080(2) .7630(3) .4871(4) .0454(17) Uani ? ? 1.00000 ? ?
C122 .2973(3) .8036(3) .3837(4) .0535(19) Uani ? ? 1.00000 ? ?
C123 .3685(3) .8954(4) .4060(4) .065(2) Uani ? ? 1.00000 ? ?
C124 .3894(3) .9943(4) .5332(5) .072(2) Uani ? ? 1.00000 ? ?
C125 .3997(3) .9551(4) .6356(5) .074(2) Uani ? ? 1.00000 ? ?
C126 .3285(3) .8637(4) .6151(4) .059(2) Uani ? ? 1.00000 ? ?
C131 .2576(2) .5977(3) .5801(3) .0458(17) Uani ? ? 1.00000 ? ?
C132 .1972(3) .4951(4) .5674(4) .061(2) Uani ? ? 1.00000 ? ?
C133 .2249(3) .4602(5) .6733(5) .077(3) Uani ? ? 1.00000 ? ?
C134 .3023(3) .4365(5) .6791(5) .076(3) Uani ? ? 1.00000 ? ?
C135 .3617(3) .5346(5) .6884(5) .081(3) Uani ? ? 1.00000 ? ?
C136 .3354(3) .5701(4) .5835(4) .060(2) Uani ? ? 1.00000 ? ?
P2 .30541(6) .39795(8) .14626(10) .0407(4) Uani ? ? 1.00000 ? ?
C211 .2672(3) .2846(5) -.0173(5) .087(3) Uani ? ? 1.00000 ? ?
C212A .1937(5) .2683(8) -.0839(8) .056(4) Uani ? ? .50000 ? ?
C213 .1555(3) .1492(4) -.2008(5) .083(3) Uani ? ? 1.00000 ? ?
C214A .2152(6) .1431(8) -.2855(8) .069(5) Uani ? ? .50000 ? ?
C215A .2938(6) .1462(8) -.2122(8) .068(5) Uani ? ? .50000 ? ?
C216 .3214(3) .2552(4) -.0958(4) .061(2) Uani ? ? 1.00000 ? ?
C212B .1922(5) .2069(7) -.0534(8) .065(4) Uani ? ? .50000 ? ?
C214B .2029(6) .0960(7) -.2702(8) .068(4) Uani ? ? .50000 ? ?
C215B .2699(6) .1907(8) -.2447(8) .066(4) Uani ? ? .50000 ? ?
C221 .3555(2) .3359(3) .2444(4) .053(2) Uani ? ? 1.00000 ? ?
C222 .2992(3) .2621(4) .2773(4) .057(2) Uani ? ? 1.00000 ? ?
C223 .3416(3) .2245(4) .3723(5) .068(2) Uani ? ? 1.00000 ? ?
C224 .4013(3) .1681(5) .3297(5) .084(3) Uani ? ? 1.00000 ? ?
C225 .4569(3) .2403(5) .2965(6) .085(3) Uani ? ? 1.00000 ? ?
C226 .4153(3) .2769(4) .2000(5) .067(2) Uani ? ? 1.00000 ? ?
C231 .3857(2) .4992(3) .1396(4) .0444(17) Uani ? ? 1.00000 ? ?
C232 .3539(3) .5607(4) .0620(4) .059(2) Uani ? ? 1.00000 ? ?
C233 .4192(3) .6385(4) .0487(4) .069(2) Uani ? ? 1.00000 ? ?
C234 .4748(3) .7236(4) .1757(5) .068(2) Uani ? ? 1.00000 ? ?
C235 .5040(3) .6658(4) .2562(5) .069(2) Uani ? ? 1.00000 ? ?
C236 .4379(3) .5875(3) .2685(4) .0535(19) Uani ? ? 1.00000 ? ?
C1 .50000 1.00000 .00000 .236(7) Uiso ? ? 1.00000 ? ?
N1 .4958(5) .9044(7) .0048(8) .172(6) Uiso ? ? .50000 ? ?
C2 .4958(5) .9044(7) .0048(8) .176(7) Uiso ? ? .50000 ? ?
H12 .13429 .70352 .20555 .05870 Uiso ? ? 1.00000 ? ?
H14 .11767 .42507 -.08622 .06800 Uiso ? ? 1.00000 ? ?
H15 .09573 .56652 -.16421 .07000 Uiso ? ? 1.00000 ? ?
H22 -.03106 .61002 -.10029 .06120 Uiso ? ? 1.00000 ? ?
H24 -.11461 .81577 -.22217 .07610 Uiso ? ? 1.00000 ? ?
H25 .02121 .91515 -.09873 .07570 Uiso ? ? 1.00000 ? ?
H32 .22421 .96710 .23491 .07710 Uiso ? ? 1.00000 ? ?
H34 .05110 .98979 .38154 .10770 Uiso ? ? 1.00000 ? ?
H35 -.00062 .84669 .16608 .08840 Uiso ? ? 1.00000 ? ?
H42 .24345 .72957 -.01838 .12430 Uiso ? ? 1.00000 ? ?
H44 .28502 1.01514 -.06122 .10480 Uiso ? ? 1.00000 ? ?
H45 .15935 .98128 -.03313 .09970 Uiso ? ? 1.00000 ? ?
H111 .15279 .75922 .44978 .05650 Uiso ? ? 1.00000 ? ?
H112a .05673 .55155 .41109 .06780 Uiso ? ? 1.00000 ? ?
H112e .06789 .58193 .30198 .06780 Uiso ? ? 1.00000 ? ?
H113a .00545 .72127 .35940 .08390 Uiso ? ? 1.00000 ? ?
H113e -.04820 .60964 .34429 .08390 Uiso ? ? 1.00000 ? ?
H114a -.01649 .67162 .55770 .09910 Uiso ? ? 1.00000 ? ?
H114e -.04326 .76604 .52655 .09910 Uiso ? ? 1.00000 ? ?
H115a .08255 .86928 .58443 .09420 Uiso ? ? 1.00000 ? ?
H115e .06973 .84288 .69523 .09420 Uiso ? ? 1.00000 ? ?
H116a .13020 .69624 .63778 .07720 Uiso ? ? 1.00000 ? ?
H116e .18671 .80854 .66030 .07720 Uiso ? ? 1.00000 ? ?
H121 .35207 .73347 .49307 .05230 Uiso ? ? 1.00000 ? ?
H122a .25346 .83365 .38091 .06440 Uiso ? ? 1.00000 ? ?
H122e .28840 .74053 .30479 .06440 Uiso ? ? 1.00000 ? ?
H123a .41105 .86290 .40043 .07820 Uiso ? ? 1.00000 ? ?
H123e .35831 .92229 .34281 .07820 Uiso ? ? 1.00000 ? ?
H124a .34940 1.03161 .53580 .08380 Uiso ? ? 1.00000 ? ?
H124e .43667 1.04596 .54586 .08380 Uiso ? ? 1.00000 ? ?
H125a .44342 .92443 .63872 .07740 Uiso ? ? 1.00000 ? ?
H125e .40875 1.01822 .71430 .07740 Uiso ? ? 1.00000 ? ?
H126a .28601 .89577 .61980 .06550 Uiso ? ? 1.00000 ? ?
H126e .33900 .83770 .67916 .06550 Uiso ? ? 1.00000 ? ?
H131 .26263 .66037 .65678 .05630 Uiso ? ? 1.00000 ? ?
H132a .18803 .43277 .48780 .08160 Uiso ? ? 1.00000 ? ?
H132e .14916 .51476 .57091 .08160 Uiso ? ? 1.00000 ? ?
H133a .22885 .52037 .75176 .11170 Uiso ? ? 1.00000 ? ?
H133e .18858 .39346 .66067 .11170 Uiso ? ? 1.00000 ? ?
H134a .29704 .37131 .60570 .10670 Uiso ? ? 1.00000 ? ?
H134e .31889 .42303 .75141 .10670 Uiso ? ? 1.00000 ? ?
H135a .37214 .59657 .76726 .10900 Uiso ? ? 1.00000 ? ?
H135e .40808 .51093 .68215 .10900 Uiso ? ? 1.00000 ? ?
H136a .33005 .50951 .50478 .07950 Uiso ? ? 1.00000 ? ?
H136e .37282 .63544 .59660 .07950 Uiso ? ? 1.00000 ? ?
H211A .26217 .22384 .00688 .04350 Uiso ? ? .50000 ? ?
H212Aa .19386 .32589 -.11372 .06600 Uiso ? ? .50000 ? ?
H212Ae .16293 .27755 -.02814 .06600 Uiso ? ? .50000 ? ?
H213Aa .15066 .08867 -.17555 .04260 Uiso ? ? .50000 ? ?
H213Ae .10481 .14599 -.24671 .04260 Uiso ? ? .50000 ? ?
H214Aa .22058 .20661 -.30463 .07610 Uiso ? ? .50000 ? ?
H214Ae .19644 .07469 -.35982 .07610 Uiso ? ? .50000 ? ?
H215Aa .29070 .08348 -.19042 .08370 Uiso ? ? .50000 ? ?
H215Ae .32938 .14303 -.26089 .08370 Uiso ? ? .50000 ? ?
H216Aa .33461 .31573 -.11968 .03720 Uiso ? ? .50000 ? ?
H216Ae .36795 .25367 -.04248 .03720 Uiso ? ? .50000 ? ?
H211B .24977 .32673 -.06172 .04350 Uiso ? ? .50000 ? ?
H212Ba .19760 .14985 -.02469 .07070 Uiso ? ? .50000 ? ?
H212Be .15909 .24802 -.01505 .07070 Uiso ? ? .50000 ? ?
H213Ba .14284 .20580 -.22635 .04260 Uiso ? ? .50000 ? ?
H213Be .10827 .09268 -.22087 .04260 Uiso ? ? .50000 ? ?
H214Ba .21844 .04178 -.24388 .07730 Uiso ? ? .50000 ? ?
H214Be .17503 .05869 -.35824 .07730 Uiso ? ? .50000 ? ?
H215Ba .25192 .24464 -.26835 .07770 Uiso ? ? .50000 ? ?
H215Be .30272 .15996 -.29290 .07770 Uiso ? ? .50000 ? ?
H216Ba .34951 .20759 -.07321 .03720 Uiso ? ? .50000 ? ?
H216Be .35832 .32385 -.08051 .03720 Uiso ? ? .50000 ? ?
H221 .38609 .40245 .31806 .06960 Uiso ? ? 1.00000 ? ?
H222a .26916 .19725 .20377 .07530 Uiso ? ? 1.00000 ? ?
H222e .26664 .30530 .31414 .07530 Uiso ? ? 1.00000 ? ?
H223a .36650 .28916 .45015 .08990 Uiso ? ? 1.00000 ? ?
H223e .30466 .17223 .38323 .08990 Uiso ? ? 1.00000 ? ?
H224a .37587 .09800 .25754 .11240 Uiso ? ? 1.00000 ? ?
H224e .42906 .15309 .39552 .11240 Uiso ? ? 1.00000 ? ?
H225a .48644 .30717 .37202 .11740 Uiso ? ? 1.00000 ? ?
H225e .49121 .19913 .26416 .11740 Uiso ? ? 1.00000 ? ?
H226a .39103 .21207 .12321 .09320 Uiso ? ? 1.00000 ? ?
H226e .45322 .32864 .18862 .09320 Uiso ? ? 1.00000 ? ?
H231 .41637 .45407 .10054 .05550 Uiso ? ? 1.00000 ? ?
H232a .32332 .60493 .10317 .07230 Uiso ? ? 1.00000 ? ?
H232e .32250 .50535 -.01911 .07230 Uiso ? ? 1.00000 ? ?
H233a .44695 .59290 .00095 .09050 Uiso ? ? 1.00000 ? ?
H233e .39772 .67876 .00558 .09050 Uiso ? ? 1.00000 ? ?
H234a .44925 .77502 .21862 .08310 Uiso ? ? 1.00000 ? ?
H234e .51818 .76345 .16286 .08310 Uiso ? ? 1.00000 ? ?
H235a .53610 .62132 .21832 .08010 Uiso ? ? 1.00000 ? ?
H235e .53418 .72213 .33716 .08010 Uiso ? ? 1.00000 ? ?
H236a .40863 .63183 .31217 .06350 Uiso ? ? 1.00000 ? ?
H236e .45949 .54920 .31535 .06350 Uiso ? ? 1.00000 ? ?
H2a .50801 .85968 -.07070 .32800 Uiso ? ? .50000 ? ?
H2b .53419 .91669 .07557 .32800 Uiso ? ? .50000 ? ?
H2c .44660 .87507 .00171 .32800 Uiso ? ? .50000 ? ?
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 98 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 159 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ag ? 0 2 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1'
B ? 0 2 0 .001 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 17 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 4 .09 .095 '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
7 5 3
-7 -5 -3
14 0 0
-14 0 0
0 8 0
0 -8 0
0 0 8
0 0 -8
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
N13 Ag P1 . . . 102.55(8) ?
N13 Ag P2 . . . 107.89(10) ?
N13 Ag N23 . . '2 565' 91.02(12) ?
P1 Ag P2 . . . 130.92(4) ?
P1 Ag N23 . . '2 565' 112.28(9) ?
P2 Ag N23 . . '2 565' 104.79(9) ?
N11 B N21 . . . 107.1(3) ?
N11 B N31 . . . 111.2(4) ?
N11 B N41 . . . 107.0(4) ?
N21 B N31 . . . 109.0(4) ?
N21 B N41 . . . 113.7(4) ?
N31 B N41 . . . 108.9(3) ?
B N11 C12 . . . 128.3(3) ?
B N11 C15 . . . 127.0(4) ?
C12 N11 C15 . . . 104.7(4) ?
N11 C12 N13 . . . 113.5(3) ?
N11 C12 H12 . . . 123.3(5) ?
N13 C12 H12 . . . 123.2(5) ?
Ag N13 C12 . . . 124.2(2) ?
Ag N13 C14 . . . 126.6(3) ?
C12 N13 C14 . . . 103.8(4) ?
N13 C14 C15 . . . 110.8(4) ?
N13 C14 H14 . . . 124.5(5) ?
C15 C14 H14 . . . 124.8(5) ?
N11 C15 C14 . . . 107.2(4) ?
N11 C15 H15 . . . 126.6(5) ?
C14 C15 H15 . . . 126.2(4) ?
B N21 C22 . . . 126.2(4) ?
B N21 C25 . . . 129.8(3) ?
C22 N21 C25 . . . 103.6(3) ?
N21 C22 N23 . . . 114.8(4) ?
N21 C22 H22 . . . 122.8(4) ?
N23 C22 H22 . . . 122.4(4) ?
C22 N23 C24 . . . 103.7(3) ?
C22 N23 Ag . . '2 565' 113.0(3) ?
C24 N23 Ag . . '2 565' 142.7(3) ?
N23 C24 C25 . . . 110.3(5) ?
N23 C24 H24 . . . 125.1(4) ?
C25 C24 H24 . . . 124.6(5) ?
N21 C25 C24 . . . 107.7(4) ?
N21 C25 H25 . . . 126.3(4) ?
C24 C25 H25 . . . 126.0(5) ?
B N31 C32 . . . 128.8(4) ?
B N31 C35 . . . 127.8(3) ?
C32 N31 C35 . . . 103.2(4) ?
N31 C32 N33 . . . 113.1(5) ?
N31 C32 H32 . . . 123.6(5) ?
N33 C32 H32 . . . 123.3(4) ?
C32 N33 C34 . . . 105.1(4) ?
N33 C34 C35 . . . 108.3(6) ?
N33 C34 H34 . . . 125.9(4) ?
C35 C34 H34 . . . 125.8(6) ?
N31 C35 C34 . . . 110.3(4) ?
N31 C35 H35 . . . 125.5(4) ?
C34 C35 H35 . . . 124.2(6) ?
B N41 C42 . . . 128.0(5) ?
B N41 C45 . . . 128.9(4) ?
C42 N41 C45 . . . 102.4(5) ?
N41 C42 N43 . . . 112.3(6) ?
N41 C42 H42 . . . 123.6(6) ?
N43 C42 H42 . . . 124.0(6) ?
C42 N43 C44 . . . 106.2(5) ?
N43 C44 C45 . . . 106.5(6) ?
N43 C44 H44 . . . 127.3(6) ?
C45 C44 H44 . . . 126.1(6) ?
N41 C45 C44 . . . 112.5(5) ?
N41 C45 H45 . . . 123.9(5) ?
C44 C45 H45 . . . 123.5(6) ?
Ag P1 C111 . . . 117.26(11) ?
Ag P1 C121 . . . 111.02(14) ?
Ag P1 C131 . . . 112.45(13) ?
C111 P1 C121 . . . 104.8(2) ?
C111 P1 C131 . . . 106.9(2) ?
C121 P1 C131 . . . 103.14(18) ?
P1 C111 C112 . . . 112.3(3) ?
P1 C111 C116 . . . 117.0(3) ?
P1 C111 H111 . . . 102.0(3) ?
C112 C111 C116 . . . 110.0(4) ?
C112 C111 H111 . . . 110.5(4) ?
C116 C111 H111 . . . 104.3(4) ?
C111 C112 C113 . . . 111.2(4) ?
C111 C112 H112a . . . 109.2(4) ?
C111 C112 H112e . . . 109.1(4) ?
C113 C112 H112a . . . 109.3(5) ?
C113 C112 H112e . . . 109.1(5) ?
H112a C112 H112e . . . 109.0(4) ?
C112 C113 C114 . . . 112.7(4) ?
C112 C113 H113a . . . 108.5(5) ?
C112 C113 H113e . . . 108.1(4) ?
C114 C113 H113a . . . 109.2(5) ?
C114 C113 H113e . . . 108.7(5) ?
H113a C113 H113e . . . 109.5(5) ?
C113 C114 C115 . . . 110.9(5) ?
C113 C114 H114a . . . 109.4(5) ?
C113 C114 H114e . . . 109.3(5) ?
C115 C114 H114a . . . 108.8(5) ?
C115 C114 H114e . . . 109.1(5) ?
H114a C114 H114e . . . 109.3(6) ?
C114 C115 C116 . . . 111.4(4) ?
C114 C115 H115a . . . 109.0(5) ?
C114 C115 H115e . . . 109.4(5) ?
C116 C115 H115a . . . 108.5(5) ?
C116 C115 H115e . . . 108.9(5) ?
H115a C115 H115e . . . 109.6(5) ?
C111 C116 C115 . . . 110.1(4) ?
C111 C116 H116a . . . 109.0(4) ?
C111 C116 H116e . . . 109.5(5) ?
C115 C116 H116a . . . 109.4(5) ?
C115 C116 H116e . . . 109.8(4) ?
H116a C116 H116e . . . 108.9(5) ?
P1 C121 C122 . . . 111.6(2) ?
P1 C121 C126 . . . 117.4(3) ?
P1 C121 H121 . . . 102.7(3) ?
C122 C121 C126 . . . 110.1(4) ?
C122 C121 H121 . . . 111.3(4) ?
C126 C121 H121 . . . 103.2(3) ?
C121 C122 C123 . . . 111.4(3) ?
C121 C122 H122a . . . 109.3(4) ?
C121 C122 H122e . . . 109.0(4) ?
C123 C122 H122a . . . 109.0(4) ?
C123 C122 H122e . . . 109.0(4) ?
H122a C122 H122e . . . 109.0(4) ?
C122 C123 C124 . . . 112.0(4) ?
C122 C123 H123a . . . 108.7(4) ?
C122 C123 H123e . . . 109.0(4) ?
C124 C123 H123a . . . 109.0(4) ?
C124 C123 H123e . . . 108.9(5) ?
H123a C123 H123e . . . 109.2(6) ?
C123 C124 C125 . . . 111.0(4) ?
C123 C124 H124a . . . 109.1(4) ?
C123 C124 H124e . . . 108.9(5) ?
C125 C124 H124a . . . 109.2(5) ?
C125 C124 H124e . . . 109.0(4) ?
H124a C124 H124e . . . 109.6(5) ?
C124 C125 C126 . . . 112.1(4) ?
C124 C125 H125a . . . 109.4(5) ?
C124 C125 H125e . . . 109.3(5) ?
C126 C125 H125a . . . 108.6(5) ?
C126 C125 H125e . . . 108.6(5) ?
H125a C125 H125e . . . 108.8(4) ?
C121 C126 C125 . . . 111.2(4) ?
C121 C126 H126a . . . 109.1(4) ?
C121 C126 H126e . . . 109.0(4) ?
C125 C126 H126a . . . 108.9(4) ?
C125 C126 H126e . . . 109.1(4) ?
H126a C126 H126e . . . 109.5(5) ?
P1 C131 C132 . . . 111.5(3) ?
P1 C131 C136 . . . 110.1(3) ?
P1 C131 H131 . . . 108.1(4) ?
C132 C131 C136 . . . 109.6(4) ?
C132 C131 H131 . . . 108.0(4) ?
C136 C131 H131 . . . 109.4(3) ?
C131 C132 C133 . . . 110.8(3) ?
C131 C132 H132a . . . 109.5(5) ?
C131 C132 H132e . . . 109.2(5) ?
C133 C132 H132a . . . 109.8(5) ?
C133 C132 H132e . . . 109.4(5) ?
H132a C132 H132e . . . 108.1(4) ?
C132 C133 C134 . . . 112.2(5) ?
C132 C133 H133a . . . 109.0(6) ?
C132 C133 H133e . . . 109.7(4) ?
C134 C133 H133a . . . 108.4(4) ?
C134 C133 H133e . . . 108.3(6) ?
H133a C133 H133e . . . 109.2(6) ?
C133 C134 C135 . . . 111.7(5) ?
C133 C134 H134a . . . 108.5(4) ?
C133 C134 H134e . . . 108.4(6) ?
C135 C134 H134a . . . 109.4(6) ?
C135 C134 H134e . . . 108.8(4) ?
H134a C134 H134e . . . 110.0(6) ?
C134 C135 C136 . . . 112.0(4) ?
C134 C135 H135a . . . 109.1(6) ?
C134 C135 H135e . . . 107.5(6) ?
C136 C135 H135a . . . 109.9(6) ?
C136 C135 H135e . . . 108.9(6) ?
H135a C135 H135e . . . 109.3(4) ?
C131 C136 C135 . . . 111.5(4) ?
C131 C136 H136a . . . 108.5(3) ?
C131 C136 H136e . . . 108.9(5) ?
C135 C136 H136a . . . 109.2(5) ?
C135 C136 H136e . . . 109.0(4) ?
H136a C136 H136e . . . 109.7(5) ?
Ag P2 C211 . . . 116.65(17) ?
Ag P2 C221 . . . 109.25(17) ?
Ag P2 C231 . . . 115.68(14) ?
C211 P2 C221 . . . 107.0(2) ?
C211 P2 C231 . . . 103.6(2) ?
C221 P2 C231 . . . 103.6(2) ?
P2 C211 C212A . . . 118.6(5) ?
P2 C211 C216 . . . 119.8(3) ?
P2 C211 C212B . . . 117.9(5) ?
P2 C211 H211A . . . 94.8(4) ?
P2 C211 H211B . . . 100.9(4) ?
C212A C211 C216 . . . 114.4(6) ?
C212A C211 C212B . . . 42.2(6) ?
C212A C211 H211A . . . 102.3(6) ?
C212A C211 H211B . . . 53.2(5) ?
C216 C211 C212B . . . 120.1(5) ?
C216 C211 H211A . . . 100.1(5) ?
C216 C211 H211B . . . 88.9(5) ?
C212B C211 H211A . . . 60.1(5) ?
C212B C211 H211B . . . 95.3(6) ?
H211A C211 H211B . . . 155.1(5) ?
C211 C212A C213 . . . 115.8(7) ?
C211 C212A C212B . . . 73.7(8) ?
C211 C212A H212Aa . . . 107.6(8) ?
C211 C212A H212Ae . . . 107.6(8) ?
C211 C212A H211B . . . 44.4(4) ?
C211 C212A H212Be . . . 99.7(7) ?
C213 C212A C212B . . . 71.4(7) ?
C213 C212A H212Aa . . . 107.9(7) ?
C213 C212A H212Ae . . . 108.6(7) ?
C213 C212A H211B . . . 127.1(8) ?
C213 C212A H212Be . . . 96.3(6) ?
C212B C212A H212Aa . . . 178.7(11) ?
C212B C212A H212Ae . . . 70.2(9) ?
C212B C212A H211B . . . 118.0(10) ?
C212B C212A H212Be . . . 49.6(8) ?
H212Aa C212A H212Ae . . . 109.2(10) ?
H212Aa C212A H211B . . . 63.3(6) ?
H212Aa C212A H212Be . . . 129.7(10) ?
H212Ae C212A H211B . . . 123.8(7) ?
H212Ae C212A H212Be . . . 20.7(3) ?
H211B C212A H212Be . . . 130.7(7) ?
C212A C213 C214A . . . 103.3(5) ?
C212A C213 C212B . . . 37.2(6) ?
C212A C213 C214B . . . 118.8(6) ?
C212A C213 H213Aa . . . 111.3(6) ?
C212A C213 H213Ae . . . 110.9(6) ?
C212A C213 H213Ba . . . 72.5(5) ?
C212A C213 H213Be . . . 129.9(6) ?
C214A C213 C212B . . . 117.1(6) ?
C214A C213 C214B . . . 26.3(6) ?
C214A C213 H213Aa . . . 112.1(6) ?
C214A C213 H213Ae . . . 110.8(6) ?
C214A C213 H213Ba . . . 84.1(6) ?
C214A C213 H213Be . . . 126.8(5) ?
C212B C213 C214B . . . 115.3(6) ?
C212B C213 H213Aa . . . 74.1(5) ?
C212B C213 H213Ae . . . 126.6(6) ?
C212B C213 H213Ba . . . 108.3(5) ?
C212B C213 H213Be . . . 107.7(6) ?
C214B C213 H213Aa . . . 86.2(6) ?
C214B C213 H213Ae . . . 118.0(5) ?
C214B C213 H213Ba . . . 108.7(7) ?
C214B C213 H213Be . . . 108.3(5) ?
H213Aa C213 H213Ae . . . 108.3(5) ?
H213Aa C213 H213Ba . . . 160.9(7) ?
H213Aa C213 H213Be . . . 54.2(3) ?
H213Ae C213 H213Ba . . . 54.5(3) ?
H213Ae C213 H213Be . . . 54.1(3) ?
H213Ba C213 H213Be . . . 108.3(5) ?
C213 C214A C215A . . . 109.7(8) ?
C213 C214A C214B . . . 59.7(12) ?
C213 C214A C215B . . . 119.6(9) ?
C213 C214A H214Aa . . . 109.5(9) ?
C213 C214A H214Ae . . . 109.8(8) ?
C213 C214A H214Be . . . 88.6(7) ?
C213 C214A H215Ba . . . 112.0(7) ?
C215A C214A C214B . . . 82.1(13) ?
C215A C214A C215B . . . 37.3(9) ?
C215A C214A H214Aa . . . 108.5(9) ?
C215A C214A H214Ae . . . 108.7(10) ?
C215A C214A H214Be . . . 119.0(9) ?
C215A C214A H215Ba . . . 82.9(6) ?
C214B C214A C215B . . . 118.3(16) ?
C214B C214A H214Aa . . . 167.6(18) ?
C214B C214A H214Ae . . . 70.6(9) ?
C214B C214A H214Be . . . 57.6(8) ?
C214B C214A H215Ba . . . 158.5(12) ?
C215B C214A H214Aa . . . 71.4(10) ?
C215B C214A H214Ae . . . 126.7(13) ?
C215B C214A H214Be . . . 146.1(13) ?
C215B C214A H215Ba . . . 45.6(8) ?
H214Aa C214A H214Ae . . . 110.6(11) ?
H214Aa C214A H214Be . . . 119.2(9) ?
H214Aa C214A H215Ba . . . 27.0(3) ?
H214Ae C214A H214Be . . . 21.22(19) ?
H214Ae C214A H215Ba . . . 129.2(11) ?
H214Be C214A H215Ba . . . 143.8(10) ?
C214A C215A C216 . . . 107.1(8) ?
C214A C215A C214B . . . 27.1(6) ?
C214A C215A C215B . . . 40.1(8) ?
C214A C215A H215Aa . . . 111.1(9) ?
C214A C215A H215Ae . . . 110.4(9) ?
C214A C215A H215Be . . . 74.5(7) ?
C216 C215A C214B . . . 115.9(8) ?
C216 C215A C215B . . . 81.8(8) ?
C216 C215A H215Aa . . . 109.8(8) ?
C216 C215A H215Ae . . . 110.1(8) ?
C216 C215A H215Be . . . 111.0(8) ?
C214B C215A C215B . . . 66.7(9) ?
C214B C215A H215Aa . . . 84.1(8) ?
C214B C215A H215Ae . . . 124.4(8) ?
C214B C215A H215Be . . . 95.2(7) ?
C215B C215A H215Aa . . . 150.7(13) ?
C215B C215A H215Ae . . . 91.5(13) ?
C215B C215A H215Be . . . 55.5(9) ?
H215Aa C215A H215Ae . . . 108.3(11) ?
H215Aa C215A H215Be . . . 134.6(10) ?
H215Ae C215A H215Be . . . 37.9(4) ?
C211 C216 C215A . . . 117.9(5) ?
C211 C216 C215B . . . 108.4(5) ?
C211 C216 H216Aa . . . 107.6(5) ?
C211 C216 H216Ae . . . 107.3(5) ?
C211 C216 H216Ba . . . 110.2(5) ?
C211 C216 H216Be . . . 109.6(4) ?
C215A C216 C215B . . . 34.3(6) ?
C215A C216 H216Aa . . . 107.7(6) ?
C215A C216 H216Ae . . . 108.1(6) ?
C215A C216 H216Ba . . . 76.8(5) ?
C215A C216 H216Be . . . 127.1(7) ?
C215B C216 H216Aa . . . 80.9(5) ?
C215B C216 H216Ae . . . 138.4(6) ?
C215B C216 H216Ba . . . 110.8(5) ?
C215B C216 H216Be . . . 109.8(6) ?
H216Aa C216 H216Ae . . . 107.8(4) ?
H216Aa C216 H216Ba . . . 133.6(5) ?
H216Aa C216 H216Be . . . 32.12(17) ?
H216Ae C216 H216Ba . . . 34.87(19) ?
H216Ae C216 H216Be . . . 77.0(3) ?
H216Ba C216 H216Be . . . 108.0(4) ?
C211 C212B C212A . . . 64.2(7) ?
C211 C212B C213 . . . 110.7(8) ?
C211 C212B H211A . . . 40.4(4) ?
C211 C212B H212Ae . . . 92.8(6) ?
C211 C212B H212Ba . . . 109.2(8) ?
C211 C212B H212Be . . . 108.8(7) ?
C212A C212B C213 . . . 71.4(7) ?
C212A C212B H211A . . . 104.5(9) ?
C212A C212B H212Ae . . . 52.5(7) ?
C212A C212B H212Ba . . . 172.6(13) ?
C212A C212B H212Be . . . 76.9(9) ?
C213 C212B H211A . . . 126.7(8) ?
C213 C212B H212Ae . . . 99.5(7) ?
C213 C212B H212Ba . . . 109.5(6) ?
C213 C212B H212Be . . . 109.4(8) ?
H211A C212B H212Ae . . . 120.2(6) ?
H211A C212B H212Ba . . . 68.9(6) ?
H211A C212B H212Be . . . 121.6(7) ?
H212Ae C212B H212Ba . . . 133.3(11) ?
H212Ae C212B H212Be . . . 24.5(3) ?
H212Ba C212B H212Be . . . 109.2(11) ?
C213 C214B C214A . . . 94.0(13) ?
C213 C214B C215A . . . 118.1(6) ?
C213 C214B C215B . . . 104.7(7) ?
C213 C214B H214Ae . . . 126.3(10) ?
C213 C214B H214Ba . . . 110.6(10) ?
C213 C214B H214Be . . . 110.0(9) ?
C214A C214B C215A . . . 70.9(12) ?
C214A C214B C215B . . . 36.2(10) ?
C214A C214B H214Ae . . . 65.1(10) ?
C214A C214B H214Ba . . . 145.8(17) ?
C214A C214B H214Be . . . 82.6(11) ?
C215A C214B C215B . . . 35.4(7) ?
C215A C214B H214Ae . . . 101.4(9) ?
C215A C214B H214Ba . . . 76.6(8) ?
C215A C214B H214Be . . . 125.7(10) ?
C215B C214B H214Ae . . . 86.8(8) ?
C215B C214B H214Ba . . . 111.9(9) ?
C215B C214B H214Be . . . 110.4(10) ?
H214Ae C214B H214Ba . . . 112.9(9) ?
H214Ae C214B H214Be . . . 25.1(2) ?
H214Ba C214B H214Be . . . 109.1(8) ?
C214A C215B C215A . . . 102.6(13) ?
C214A C215B C216 . . . 130.6(12) ?
C214A C215B C214B . . . 25.5(9) ?
C214A C215B H214Aa . . . 52.2(8) ?
C214A C215B H215Ae . . . 120.4(10) ?
C214A C215B H215Ba . . . 85.2(11) ?
C214A C215B H215Be . . . 111.0(9) ?
C215A C215B C216 . . . 63.9(7) ?
C215A C215B C214B . . . 77.9(10) ?
C215A C215B H214Aa . . . 154.1(11) ?
C215A C215B H215Ae . . . 45.0(9) ?
C215A C215B H215Ba . . . 171.5(10) ?
C215A C215B H215Be . . . 70.6(10) ?
C216 C215B C214B . . . 112.6(8) ?
C216 C215B H214Aa . . . 134.4(8) ?
C216 C215B H215Ae . . . 84.6(5) ?
C216 C215B H215Ba . . . 108.6(6) ?
C216 C215B H215Be . . . 108.1(8) ?
C214B C215B H214Aa . . . 77.5(7) ?
C214B C215B H215Ae . . . 105.6(8) ?
C214B C215B H215Ba . . . 109.5(9) ?
C214B C215B H215Be . . . 108.3(8) ?
H214Aa C215B H215Ae . . . 137.6(8) ?
H214Aa C215B H215Ba . . . 34.2(4) ?
H214Aa C215B H215Be . . . 110.3(9) ?
H215Ae C215B H215Ba . . . 133.3(11) ?
H215Ae C215B H215Be . . . 27.7(3) ?
H215Ba C215B H215Be . . . 109.9(11) ?
P2 C221 C222 . . . 112.2(3) ?
P2 C221 C226 . . . 117.3(4) ?
P2 C221 H221 . . . 101.7(4) ?
C222 C221 C226 . . . 111.1(4) ?
C222 C221 H221 . . . 110.3(5) ?
C226 C221 H221 . . . 103.2(4) ?
C221 C222 C223 . . . 111.5(4) ?
C221 C222 H222a . . . 109.3(5) ?
C221 C222 H222e . . . 108.6(4) ?
C223 C222 H222a . . . 109.1(5) ?
C223 C222 H222e . . . 108.2(5) ?
H222a C222 H222e . . . 110.2(4) ?
C222 C223 C224 . . . 112.3(5) ?
C222 C223 H223a . . . 109.1(5) ?
C222 C223 H223e . . . 108.5(4) ?
C224 C223 H223a . . . 108.5(4) ?
C224 C223 H223e . . . 108.7(5) ?
H223a C223 H223e . . . 109.7(6) ?
C223 C224 C225 . . . 112.0(5) ?
C223 C224 H224a . . . 108.8(5) ?
C223 C224 H224e . . . 108.6(6) ?
C225 C224 H224a . . . 108.8(6) ?
C225 C224 H224e . . . 109.4(5) ?
H224a C224 H224e . . . 109.1(6) ?
C224 C225 C226 . . . 112.1(4) ?
C224 C225 H225a . . . 108.3(6) ?
C224 C225 H225e . . . 109.2(6) ?
C226 C225 H225a . . . 108.8(6) ?
C226 C225 H225e . . . 109.6(6) ?
H225a C225 H225e . . . 108.8(5) ?
C221 C226 C225 . . . 111.2(5) ?
C221 C226 H226a . . . 109.8(4) ?
C221 C226 H226e . . . 109.1(5) ?
C225 C226 H226a . . . 108.8(5) ?
C225 C226 H226e . . . 108.4(4) ?
H226a C226 H226e . . . 109.5(6) ?
P2 C231 C232 . . . 110.6(3) ?
P2 C231 C236 . . . 113.7(3) ?
P2 C231 H231 . . . 105.3(3) ?
C232 C231 C236 . . . 109.1(3) ?
C232 C231 H231 . . . 110.7(4) ?
C236 C231 H231 . . . 107.3(4) ?
C231 C232 C233 . . . 111.3(4) ?
C231 C232 H232a . . . 108.9(5) ?
C231 C232 H232e . . . 108.8(4) ?
C233 C232 H232a . . . 109.0(4) ?
C233 C232 H232e . . . 109.4(5) ?
H232a C232 H232e . . . 109.4(5) ?
C232 C233 C234 . . . 111.8(5) ?
C232 C233 H233a . . . 108.6(4) ?
C232 C233 H233e . . . 109.0(5) ?
C234 C233 H233a . . . 109.2(5) ?
C234 C233 H233e . . . 108.9(4) ?
H233a C233 H233e . . . 109.3(6) ?
C233 C234 C235 . . . 111.8(4) ?
C233 C234 H234a . . . 109.3(5) ?
C233 C234 H234e . . . 108.9(5) ?
C235 C234 H234a . . . 108.3(5) ?
C235 C234 H234e . . . 108.4(5) ?
H234a C234 H234e . . . 110.1(5) ?
C234 C235 C236 . . . 112.3(4) ?
C234 C235 H235a . . . 108.5(5) ?
C234 C235 H235e . . . 109.0(5) ?
C236 C235 H235a . . . 108.7(4) ?
C236 C235 H235e . . . 109.4(5) ?
H235a C235 H235e . . . 108.9(5) ?
C231 C236 C235 . . . 110.9(4) ?
C231 C236 H236a . . . 109.7(4) ?
C231 C236 H236e . . . 109.0(4) ?
C235 C236 H236a . . . 109.0(4) ?
C235 C236 H236e . . . 108.9(4) ?
H236a C236 H236e . . . 109.3(5) ?
N1 C1 C2 . . . .00000 ?
N1 C1 N1 . . '2 675' 180.0000 ?
C2 C1 N1 . . '2 675' 180.0000 ?
C1 N1 H2a . . . 102.8(9) ?
C1 N1 H2b . . . 107.2(6) ?
C1 N1 H2c . . . 108.3(8) ?
H2a N1 H2b . . . 110.1(9) ?
H2a N1 H2c . . . 111.6(6) ?
H2b N1 H2c . . . 115.9(11) ?
C1 C2 H2a . . . 102.8(9) ?
C1 C2 H2b . . . 107.2(6) ?
C1 C2 H2c . . . 108.3(8) ?
H2a C2 H2b . . . 110.1(9) ?
H2a C2 H2c . . . 111.6(6) ?
H2b C2 H2c . . . 115.9(11) ?
C211 H211A C212B . . . 79.5(6) ?
C212A H212Ae C212B . . . 57.3(9) ?
C212A H212Ae H212Be . . . 114.1(7) ?
C212B H212Ae H212Be . . . 57.0(6) ?
C213 H213Aa H213Be . . . 63.4(3) ?
C213 H213Ae H213Ba . . . 62.2(4) ?
C213 H213Ae H213Be . . . 62.9(4) ?
H213Ba H213Ae H213Be . . . 124.750(14) ?
C214A H214Aa C215B . . . 56.4(8) ?
C214A H214Aa H215Ba . . . 110.6(5) ?
C215B H214Aa H215Ba . . . 56.2(5) ?
C214A H214Ae C214B . . . 44.3(9) ?
C214A H214Ae H214Be . . . 104.7(7) ?
C214B H214Ae H214Be . . . 74.6(6) ?
C215A H215Ae C215B . . . 43.5(9) ?
C215A H215Ae H215Be . . . 81.7(7) ?
C215B H215Ae H215Be . . . 40.9(4) ?
C216 H216Aa H216Be . . . 74.6(2) ?
C216 H216Ae H216Ba . . . 71.8(3) ?
C211 H211B C212A . . . 82.5(6) ?
C212A H212Be C212B . . . 53.5(8) ?
C212A H212Be H212Ae . . . 45.2(5) ?
C212B H212Be H212Ae . . . 98.4(7) ?
C213 H213Ba H213Ae . . . 63.3(3) ?
C213 H213Be H213Aa . . . 62.3(4) ?
C213 H213Be H213Ae . . . 62.9(4) ?
H213Aa H213Be H213Ae . . . 125.194(8) ?
C214A H214Be C214B . . . 39.8(9) ?
C214A H214Be H214Ae . . . 54.1(6) ?
C214B H214Be H214Ae . . . 80.3(7) ?
C214A H215Ba C215B . . . 49.1(7) ?
C214A H215Ba H214Aa . . . 42.3(4) ?
C215B H215Ba H214Aa . . . 89.7(5) ?
C215A H215Be C215B . . . 53.9(9) ?
C215A H215Be H215Ae . . . 60.4(6) ?
C215B H215Be H215Ae . . . 111.5(6) ?
C216 H216Ba H216Ae . . . 73.4(2) ?
C216 H216Be H216Aa . . . 73.2(3) ?
N1 H2a C2 . . . .00000 ?
N1 H2b C2 . . . .00000 ?
N1 H2c C2 . . . .00000 ?
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
Ag N13 . . 2.523(4) ?
Ag P1 . . 2.4789(11) ?
Ag P2 . . 2.4799(13) ?
Ag N23 . '2 565' 2.449(3) ?
B N11 . . 1.550(7) ?
B N21 . . 1.549(6) ?
B N31 . . 1.522(5) ?
B N41 . . 1.542(7) ?
N11 C12 . . 1.346(6) ?
N11 C15 . . 1.368(5) ?
C12 N13 . . 1.313(6) ?
C12 H12 . . .954(4) ?
N13 C14 . . 1.363(6) ?
C14 C15 . . 1.336(8) ?
C14 H14 . . .945(4) ?
C15 H15 . . .949(5) ?
N21 C22 . . 1.353(5) ?
N21 C25 . . 1.377(7) ?
C22 N23 . . 1.309(6) ?
C22 H22 . . .951(5) ?
N23 C24 . . 1.367(7) ?
C24 C25 . . 1.350(5) ?
C24 H24 . . .948(5) ?
C25 H25 . . .958(5) ?
N31 C32 . . 1.348(5) ?
N31 C35 . . 1.353(7) ?
C32 N33 . . 1.315(7) ?
C32 H32 . . .957(5) ?
N33 C34 . . 1.358(8) ?
C34 C35 . . 1.325(6) ?
C34 H34 . . .951(7) ?
C35 H35 . . .956(5) ?
N41 C42 . . 1.342(7) ?
N41 C45 . . 1.356(8) ?
C42 N43 . . 1.324(9) ?
C42 H42 . . .959(7) ?
N43 C44 . . 1.361(10) ?
C44 C45 . . 1.307(8) ?
C44 H44 . . .942(7) ?
C45 H45 . . .953(6) ?
P1 C111 . . 1.861(5) ?
P1 C121 . . 1.864(4) ?
P1 C131 . . 1.849(5) ?
C111 C112 . . 1.521(5) ?
C111 C116 . . 1.536(6) ?
C111 H111 . . .951(5) ?
C112 C113 . . 1.522(7) ?
C112 H112a . . .952(6) ?
C112 H112e . . .954(5) ?
C113 C114 . . 1.510(8) ?
C113 H113a . . .945(7) ?
C113 H113e . . .955(4) ?
C114 C115 . . 1.503(6) ?
C114 H114a . . .954(7) ?
C114 H114e . . .948(6) ?
C115 C116 . . 1.539(8) ?
C115 H115a . . .950(7) ?
C115 H115e . . .949(6) ?
C116 H116a . . .956(6) ?
C116 H116e . . .951(4) ?
C121 C122 . . 1.520(7) ?
C121 C126 . . 1.522(5) ?
C121 H121 . . .952(4) ?
C122 C123 . . 1.524(6) ?
C122 H122a . . .951(5) ?
C122 H122e . . .954(4) ?
C123 C124 . . 1.505(6) ?
C123 H123a . . .952(5) ?
C123 H123e . . .951(6) ?
C124 C125 . . 1.496(9) ?
C124 H124a . . .946(6) ?
C124 H124e . . .952(5) ?
C125 C126 . . 1.527(7) ?
C125 H125a . . .955(6) ?
C125 H125e . . .953(4) ?
C126 H126a . . .947(5) ?
C126 H126e . . .952(5) ?
C131 C132 . . 1.534(7) ?
C131 C136 . . 1.523(7) ?
C131 H131 . . .950(4) ?
C132 C133 . . 1.529(9) ?
C132 H132a . . .954(4) ?
C132 H132e . . .961(5) ?
C133 C134 . . 1.495(8) ?
C133 H133a . . .954(5) ?
C133 H133e . . .949(6) ?
C134 C135 . . 1.498(8) ?
C134 H134a . . .942(5) ?
C134 H134e . . .951(6) ?
C135 C136 . . 1.520(9) ?
C135 H135a . . .943(5) ?
C135 H135e . . .959(6) ?
C136 H136a . . .952(4) ?
C136 H136e . . .945(5) ?
P2 C211 . . 1.855(4) ?
P2 C221 . . 1.852(6) ?
P2 C231 . . 1.852(5) ?
C211 C212A . . 1.350(10) ?
C211 C216 . . 1.507(8) ?
C211 C212B . . 1.439(10) ?
C211 H211A . . .948(7) ?
C211 H211B . . .952(7) ?
C212A C213 . . 1.576(8) ?
C212A C212B . . 1.007(16) ?
C212A H212Aa . . .954(11) ?
C212A H212Ae . . .949(10) ?
C212A H211B . . 1.089(9) ?
C212A H212Be . . 1.221(11) ?
C213 C214A . . 1.634(13) ?
C213 C212B . . 1.576(10) ?
C213 C214B . . 1.414(12) ?
C213 H213Aa . . .952(6) ?
C213 H213Ae . . .961(5) ?
C213 H213Ba . . .952(6) ?
C213 H213Be . . .961(5) ?
C214A C215A . . 1.507(15) ?
C214A C214B . . .726(16) ?
C214A C215B . . .995(13) ?
C214A H214Aa . . .944(12) ?
C214A H214Ae . . .943(8) ?
C214A H214Be . . 1.126(7) ?
C214A H215Ba . . 1.312(10) ?
C215A C216 . . 1.489(9) ?
C215A C214B . . 1.580(14) ?
C215A C215B . . .935(17) ?
C215A H215Aa . . .954(12) ?
C215A H215Ae . . .960(12) ?
C215A H215Be . . 1.092(12) ?
C216 C215B . . 1.641(9) ?
C216 H216Aa . . .958(6) ?
C216 H216Ae . . .962(5) ?
C216 H216Ba . . .953(5) ?
C216 H216Be . . .964(5) ?
C212B H211A . . 1.269(9) ?
C212B H212Ae . . 1.125(10) ?
C212B H212Ba . . .949(11) ?
C212B H212Be . . .955(10) ?
C214B C215B . . 1.485(14) ?
C214B H214Ae . . .980(10) ?
C214B H214Ba . . .945(11) ?
C214B H214Be . . .959(8) ?
C215B H214Aa . . 1.133(11) ?
C215B H215Ae . . 1.358(11) ?
C215B H215Ba . . .941(11) ?
C215B H215Be . . .954(11) ?
C221 C222 . . 1.516(7) ?
C221 C226 . . 1.517(7) ?
C221 H221 . . .953(3) ?
C222 C223 . . 1.529(8) ?
C222 H222a . . .940(3) ?
C222 H222e . . .952(5) ?
C223 C224 . . 1.491(8) ?
C223 H223a . . .948(4) ?
C223 H223e . . .949(6) ?
C224 C225 . . 1.496(10) ?
C224 H224a . . .951(4) ?
C224 H224e . . .953(7) ?
C225 C226 . . 1.528(9) ?
C225 H225a . . .962(5) ?
C225 H225e . . .946(6) ?
C226 H226a . . .941(4) ?
C226 H226e . . .959(6) ?
C231 C232 . . 1.539(7) ?
C231 C236 . . 1.522(5) ?
C231 H231 . . .948(4) ?
C232 C233 . . 1.519(8) ?
C232 H232a . . .951(5) ?
C232 H232e . . .950(3) ?
C233 C234 . . 1.516(5) ?
C233 H233a . . .954(6) ?
C233 H233e . . .948(6) ?
C234 C235 . . 1.510(9) ?
C234 H234a . . .942(5) ?
C234 H234e . . .951(6) ?
C235 C236 . . 1.525(7) ?
C235 H235a . . .960(5) ?
C235 H235e . . .947(4) ?
C236 H236a . . .946(5) ?
C236 H236e . . .957(5) ?
C1 N1 . . 1.273(10) ?
C1 C2 . . 1.273(10) ?
C1 N1 . '2 675' 1.273(10) ?
N1 H2a . . .972(9) ?
N1 H2b . . .924(8) ?
N1 H2c . . .907(9) ?
C2 H2a . . .972(9) ?
C2 H2b . . .924(8) ?
C2 H2c . . .907(9) ?
H212Ae H212Be . . .47235(9) ?
H213Aa H213Be . . .87228(12) ?
H213Ae H213Ba . . .87581(14) ?
H213Ae H213Be . . .87515(17) ?
H214Aa H215Ba . . .63668(8) ?
H214Ae H214Be . . .42112(4) ?
H215Ae H215Be . . .67734(9) ?
H216Aa H216Be . . .53175(11) ?
H216Ae H216Ba . . .57382(11) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ag C12 3.437(5) . . ?
Ag C14 3.511(5) . . ?
Ag C22 3.197(4) . '2 565' ?
Ag C24 3.632(5) . '2 565' ?
Ag C111 3.720(4) . . ?
Ag C112 3.750(5) . . ?
Ag C121 3.596(3) . . ?
Ag C122 3.810(4) . . ?
Ag C131 3.614(4) . . ?
Ag C132 3.921(6) . . ?
Ag C136 3.891(5) . . ?
Ag C211 3.704(5) . . ?
Ag C212A 3.772(8) . . ?
Ag C212B 3.905(8) . . ?
Ag C221 3.551(5) . . ?
Ag C222 3.684(5) . . ?
Ag C231 3.682(5) . . ?
Ag C232 3.980(6) . . ?
Ag C236 4.084(5) . . ?
Ag H12 3.5461(8) . . ?
Ag H14 3.6670(12) . . ?
Ag H22 3.1373(5) . '2 565' ?
Ag H112e 3.1887(5) . . ?
Ag H121 3.6284(6) . . ?
Ag H122e 3.1874(8) . . ?
Ag H132a 3.3566(11) . . ?
Ag H136a 3.3184(9) . . ?
Ag H212Ae 3.1575(8) . . ?
Ag H212Be 3.2485(7) . . ?
Ag H221 3.6118(5) . . ?
Ag H222e 3.0505(7) . . ?
Ag H232a 3.4710(7) . . ?
Ag H236a 3.5970(5) . . ?
B C12 2.608(8) . . ?
B C15 2.613(7) . . ?
B C22 2.589(5) . . ?
B C25 2.651(7) . . ?
B C32 2.589(5) . . ?
B C35 2.582(8) . . ?
B C42 2.593(8) . . ?
B C45 2.616(8) . . ?
B H12 2.861(6) . . ?
B H22 2.821(4) . . ?
B H32 2.859(4) . . ?
B H35 2.874(5) . . ?
B H42 2.857(5) . . ?
B H45 2.890(6) . . ?
N11 N13 2.225(6) . . ?
N11 C14 2.177(6) . . ?
N11 N21 2.493(5) . . ?
N11 C22 2.853(5) . . ?
N11 N31 2.535(4) . . ?
N11 C32 3.441(5) . . ?
N11 C35 3.358(6) . . ?
N11 N41 2.485(5) . . ?
N11 C42 2.864(8) . . ?
N11 H12 2.033(3) . . ?
N11 H15 2.078(3) . . ?
N11 H22 2.547(3) . . ?
N11 H42 2.584(4) . . ?
C12 C14 2.106(5) . . ?
C12 C15 2.149(6) . . ?
C12 N31 2.959(6) . . ?
N13 C15 2.221(7) . . ?
N13 C22 3.299(6) . '2 565' ?
N13 N23 3.547(6) . '2 565' ?
N13 H12 2.001(3) . . ?
N13 H14 2.052(3) . . ?
N13 H22 2.584(4) . '2 565' ?
N13 H112e 2.928(4) . . ?
C14 H15 2.045(5) . . ?
C14 H212Aa 2.835(5) . . ?
C15 N21 3.105(6) . . ?
C15 C22 3.097(7) . . ?
C15 N41 3.158(6) . . ?
C15 C42 3.197(7) . . ?
C15 H14 2.029(5) . . ?
C15 H22 2.601(5) . . ?
C15 H42 2.698(4) . . ?
N21 N23 2.242(4) . . ?
N21 C24 2.201(6) . . ?
N21 N31 2.500(4) . . ?
N21 C35 2.983(6) . . ?
N21 N41 2.587(5) . . ?
N21 C45 3.281(6) . . ?
N21 H22 2.032(3) . . ?
N21 H25 2.092(4) . . ?
N21 H35 2.813(4) . . ?
C22 C24 2.104(8) . . ?
C22 C25 2.145(7) . . ?
C22 N31 3.482(4) . . ?
N23 C25 2.229(5) . . ?
N23 H22 1.988(4) . . ?
N23 H24 2.063(4) . . ?
N23 H212Ae 2.913(4) . '2 565' ?
N23 H212Be 2.736(4) . '2 565' ?
C24 H25 2.064(4) . . ?
C25 N31 3.246(6) . . ?
C25 N41 3.271(6) . . ?
C25 H24 2.043(4) . . ?
N31 N33 2.221(5) . . ?
N31 C34 2.198(7) . . ?
N31 N41 2.493(5) . . ?
N31 C45 3.169(8) . . ?
N31 H12 2.692(4) . . ?
N31 H32 2.040(3) . . ?
N31 H35 2.061(4) . . ?
C32 C34 2.122(9) . . ?
C32 C35 2.117(7) . . ?
C32 N41 2.947(6) . . ?
C32 C45 3.342(9) . . ?
N33 C35 2.175(6) . . ?
N33 H32 2.006(6) . . ?
N33 H34 2.065(6) . . ?
N33 H223e 2.984(5) . '1 565' ?
C34 H35 2.023(4) . . ?
C35 H34 2.033(5) . . ?
N41 N43 2.215(7) . . ?
N41 C44 2.215(7) . . ?
N41 H32 2.723(3) . . ?
N41 H42 2.037(4) . . ?
N41 H45 2.047(4) . . ?
C42 C44 2.148(10) . . ?
C42 C45 2.103(9) . . ?
N43 C45 2.138(8) . . ?
N43 N1 3.593(10) . . ?
N43 H42 2.024(7) . . ?
N43 H44 2.072(7) . . ?
N43 H2c 2.763(5) . . ?
C44 H45 1.998(6) . . ?
C44 H215Aa 2.899(7) . '1 565' ?
C45 H44 2.012(6) . . ?
C45 H212Ba 2.808(6) . '1 565' ?
P1 C112 2.817(5) . . ?
P1 C116 2.902(5) . . ?
P1 C122 2.805(5) . . ?
P1 C126 2.899(4) . . ?
P1 C132 2.802(6) . . ?
P1 C136 2.771(6) . . ?
P1 H111 2.2595(12) . . ?
P1 H112a 3.0066(11) . . ?
P1 H112e 2.8822(11) . . ?
P1 H116a 3.1055(13) . . ?
P1 H116e 3.0025(12) . . ?
P1 H121 2.2719(11) . . ?
P1 H122a 2.9893(13) . . ?
P1 H122e 2.8694(14) . . ?
P1 H126a 3.0797(11) . . ?
P1 H126e 3.0159(9) . . ?
P1 H131 2.3268(14) . . ?
P1 H132a 2.9102(13) . . ?
P1 H132e 2.9466(13) . . ?
P1 H136a 2.8745(12) . . ?
P1 H136e 2.8927(11) . . ?
C111 C113 2.512(6) . . ?
C111 C114 2.954(7) . . ?
C111 C115 2.520(7) . . ?
C111 C121 2.952(6) . . ?
C111 C126 3.397(5) . . ?
C111 C131 2.982(7) . . ?
C111 H112a 2.043(4) . . ?
C111 H112e 2.043(3) . . ?
C111 H113a 2.726(4) . . ?
C111 H115a 2.701(4) . . ?
C111 H116a 2.057(5) . . ?
C111 H116e 2.059(4) . . ?
C112 C114 2.524(8) . . ?
C112 C115 2.928(6) . . ?
C112 C116 2.504(5) . . ?
C112 H111 2.057(4) . . ?
C112 H113a 2.031(5) . . ?
C112 H113e 2.033(5) . . ?
C112 H114a 2.753(5) . . ?
C112 H116a 2.699(4) . . ?
C113 C115 2.483(6) . . ?
C113 C116 2.923(6) . . ?
C113 H111 2.699(5) . . ?
C113 H112a 2.045(6) . . ?
C113 H112e 2.044(5) . . ?
C113 H114a 2.037(6) . . ?
C113 H114e 2.032(5) . . ?
C113 H115a 2.689(4) . . ?
C114 C116 2.514(7) . . ?
C114 H112a 2.754(6) . . ?
C114 H113a 2.028(7) . . ?
C114 H113e 2.030(5) . . ?
C114 H115a 2.023(5) . . ?
C114 H115e 2.027(4) . . ?
C114 H116a 2.717(6) . . ?
C115 H111 2.636(6) . . ?
C115 H113a 2.708(5) . . ?
C115 H114a 2.024(5) . . ?
C115 H114e 2.022(5) . . ?
C115 H116a 2.064(6) . . ?
C115 H116e 2.065(6) . . ?
C116 C131 3.210(7) . . ?
C116 H111 1.997(6) . . ?
C116 H112a 2.712(4) . . ?
C116 H114a 2.720(5) . . ?
C116 H115a 2.049(6) . . ?
C116 H115e 2.052(5) . . ?
C116 H131 2.809(6) . . ?
C121 C123 2.515(8) . . ?
C121 C124 2.949(6) . . ?
C121 C125 2.516(5) . . ?
C121 C131 2.908(7) . . ?
C121 C136 3.234(8) . . ?
C121 H111 2.773(4) . . ?
C121 H122a 2.043(5) . . ?
C121 H122e 2.042(4) . . ?
C121 H123a 2.724(5) . . ?
C121 H125a 2.724(3) . . ?
C121 H126a 2.039(4) . . ?
C121 H126e 2.042(4) . . ?
C121 H136e 2.765(5) . . ?
C122 C124 2.510(5) . . ?
C122 C125 2.913(5) . . ?
C122 C126 2.493(6) . . ?
C122 H121 2.066(5) . . ?
C122 H123a 2.039(5) . . ?
C122 H123e 2.042(5) . . ?
C122 H124a 2.728(4) . . ?
C122 H126a 2.701(5) . . ?
C123 C125 2.473(7) . . ?
C123 C126 2.915(8) . . ?
C123 H121 2.712(6) . . ?
C123 H122a 2.042(5) . . ?
C123 H122e 2.044(4) . . ?
C123 H124a 2.023(5) . . ?
C123 H124e 2.024(4) . . ?
C123 H125a 2.697(5) . . ?
C124 C126 2.508(8) . . ?
C124 H122a 2.729(4) . . ?
C124 H123a 2.025(5) . . ?
C124 H123e 2.024(5) . . ?
C124 H125a 2.025(6) . . ?
C124 H125e 2.022(6) . . ?
C124 H126a 2.719(6) . . ?
C125 H121 2.639(4) . . ?
C125 H123a 2.691(5) . . ?
C125 H124a 2.017(6) . . ?
C125 H124e 2.019(6) . . ?
C125 H126a 2.040(5) . . ?
C125 H126e 2.047(6) . . ?
C126 C131 3.361(7) . . ?
C126 H116e 2.798(5) . . ?
C126 H121 1.971(4) . . ?
C126 H122a 2.708(5) . . ?
C126 H124a 2.725(5) . . ?
C126 H125a 2.042(5) . . ?
C126 H125e 2.041(4) . . ?
C131 C133 2.521(9) . . ?
C131 C134 2.947(9) . . ?
C131 C135 2.516(8) . . ?
C131 H132a 2.060(4) . . ?
C131 H132e 2.061(4) . . ?
C131 H133a 2.729(5) . . ?
C131 H135a 2.744(4) . . ?
C131 H136a 2.036(4) . . ?
C131 H136e 2.036(4) . . ?
C132 C134 2.511(8) . . ?
C132 C135 2.923(7) . . ?
C132 C136 2.499(7) . . ?
C132 H131 2.040(4) . . ?
C132 H133a 2.049(5) . . ?
C132 H133e 2.053(6) . . ?
C132 H134a 2.724(6) . . ?
C132 H136a 2.692(5) . . ?
C133 C135 2.478(8) . . ?
C133 C136 2.913(9) . . ?
C133 H131 2.707(7) . . ?
C133 H132a 2.059(6) . . ?
C133 H132e 2.059(6) . . ?
C133 H134a 2.005(6) . . ?
C133 H134e 2.010(6) . . ?
C133 H135a 2.714(5) . . ?
C134 C136 2.502(9) . . ?
C134 H132a 2.746(6) . . ?
C134 H133a 2.012(6) . . ?
C134 H133e 2.008(5) . . ?
C134 H135a 2.014(5) . . ?
C134 H135e 2.007(6) . . ?
C134 H136a 2.718(7) . . ?
C134 H215Ba 2.885(7) . '1 556' ?
C135 H131 2.714(7) . . ?
C135 H133a 2.696(6) . . ?
C135 H134a 2.016(5) . . ?
C135 H134e 2.016(7) . . ?
C135 H136a 2.041(6) . . ?
C135 H136e 2.034(7) . . ?
C136 H121 2.757(6) . . ?
C136 H131 2.046(5) . . ?
C136 H132a 2.718(4) . . ?
C136 H134a 2.725(6) . . ?
C136 H135a 2.043(5) . . ?
C136 H135e 2.043(6) . . ?
P2 C212A 2.767(7) . . ?
P2 C216 2.913(5) . . ?
P2 C212B 2.831(7) . . ?
P2 C222 2.801(6) . . ?
P2 C226 2.883(6) . . ?
P2 C232 2.794(6) . . ?
P2 C236 2.830(4) . . ?
P2 H211A 2.1519(9) . . ?
P2 H212Aa 3.0474(13) . . ?
P2 H212Ae 2.7468(10) . . ?
P2 H216Aa 3.1573(16) . . ?
P2 H216Ae 2.9352(12) . . ?
P2 H211B 2.2391(13) . . ?
P2 H212Ba 3.1445(10) . . ?
P2 H212Be 2.8315(9) . . ?
P2 H216Be 2.9545(15) . . ?
P2 H221 2.2486(13) . . ?
P2 H222a 2.9849(14) . . ?
P2 H222e 2.8723(15) . . ?
P2 H226a 3.0777(13) . . ?
P2 H226e 3.0024(12) . . ?
P2 H231 2.2927(12) . . ?
P2 H232a 2.9429(14) . . ?
P2 H232e 2.8812(15) . . ?
P2 H236a 2.9814(10) . . ?
P2 H236e 2.9561(9) . . ?
C211 C213 2.482(6) . . ?
C211 C214A 2.891(9) . . ?
C211 C215A 2.567(11) . . ?
C211 C214B 2.936(8) . . ?
C211 C215B 2.554(11) . . ?
C211 C221 2.979(7) . . ?
C211 C226 3.396(8) . . ?
C211 C231 2.912(5) . . ?
C211 C232 3.390(7) . . ?
C211 H212Aa 1.874(6) . . ?
C211 H212Ae 1.870(5) . . ?
C211 H213Aa 2.757(4) . . ?
C211 H215Aa 2.849(5) . . ?
C211 H216Aa 2.015(6) . . ?
C211 H216Ae 2.013(6) . . ?
C211 H212Ba 1.967(6) . . ?
C211 H212Be 1.967(5) . . ?
C211 H213Ba 2.726(4) . . ?
C211 H215Ba 2.804(6) . . ?
C211 H216Ba 2.042(6) . . ?
C211 H216Be 2.043(6) . . ?
C212A C214A 2.517(13) . . ?
C212A C215A 2.933(15) . . ?
C212A C216 2.403(11) . . ?
C212A C214B 2.575(12) . . ?
C212A C215B 2.614(14) . . ?
C212A H14 2.680(11) . . ?
C212A H211A 1.806(10) . . ?
C212A H213Aa 2.117(9) . . ?
C212A H213Ae 2.119(7) . . ?
C212A H214Aa 2.644(9) . . ?
C212A H216Aa 2.715(10) . . ?
C212A H212Ba 1.951(11) . . ?
C212A H213Ba 1.578(7) . . ?
C212A H213Be 2.314(7) . . ?
C212A H215Ba 2.594(10) . . ?
C213 C215A 2.569(13) . . ?
C213 C216 2.903(6) . . ?
C213 C215B 2.295(13) . . ?
C213 H211A 2.546(5) . . ?
C213 H212Aa 2.078(5) . . ?
C213 H212Ae 2.082(5) . . ?
C213 H214Aa 2.143(6) . . ?
C213 H214Ae 2.145(6) . . ?
C213 H215Aa 2.749(6) . . ?
C213 H211B 2.397(4) . . ?
C213 H212Ba 2.093(6) . . ?
C213 H212Be 2.097(5) . . ?
C213 H214Ba 1.957(6) . . ?
C213 H214Be 1.961(5) . . ?
C213 H215Ba 2.449(6) . . ?
C214A C216 2.410(9) . . ?
C214A C212B 2.739(15) . . ?
C214A H212Aa 2.664(9) . . ?
C214A H213Aa 2.179(12) . . ?
C214A H213Ae 2.170(11) . . ?
C214A H215Aa 2.053(11) . . ?
C214A H215Ae 2.050(11) . . ?
C214A H216Aa 2.651(8) . . ?
C214A H211B 2.710(8) . . ?
C214A H213Ba 1.804(11) . . ?
C214A H213Be 2.340(11) . . ?
C214A H214Ba 1.599(12) . . ?
C214A H215Be 1.607(11) . . ?
C214A H216Ba 2.886(9) . . ?
C215A C212B 2.926(15) . . ?
C215A H211A 2.667(10) . . ?
C215A H213Aa 2.778(11) . . ?
C215A H214Aa 2.016(12) . . ?
C215A H214Ae 2.018(9) . . ?
C215A H216Aa 2.001(9) . . ?
C215A H216Ae 2.007(8) . . ?
C215A H211B 2.750(10) . . ?
C215A H214Ba 1.642(10) . . ?
C215A H214Be 2.276(9) . . ?
C215A H215Ba 1.871(12) . . ?
C215A H216Ba 1.574(8) . . ?
C215A H216Be 2.208(8) . . ?
C216 C212B 2.552(12) . . ?
C216 C214B 2.601(8) . . ?
C216 C231 3.193(5) . . ?
C216 H211A 1.915(6) . . ?
C216 H212Aa 2.652(5) . . ?
C216 H214Aa 2.565(5) . . ?
C216 H215Aa 2.022(4) . . ?
C216 H215Ae 2.029(4) . . ?
C216 H211B 1.766(5) . . ?
C216 H214Ba 2.771(4) . . ?
C216 H215Ba 2.136(5) . . ?
C216 H215Be 2.139(4) . . ?
C216 H231 2.749(3) . . ?
C212B C214B 2.528(13) . . ?
C212B C215B 2.908(16) . . ?
C212B H212Aa 1.960(11) . . ?
C212B H213Aa 1.603(7) . . ?
C212B H213Ae 2.284(9) . . ?
C212B H211B 1.797(10) . . ?
C212B H213Ba 2.081(10) . . ?
C212B H213Be 2.080(7) . . ?
C212B H214Ba 2.691(9) . . ?
C214B H213Aa 1.651(11) . . ?
C214B H213Ae 2.049(11) . . ?
C214B H214Aa 1.661(11) . . ?
C214B H215Aa 1.760(11) . . ?
C214B H215Ae 2.265(11) . . ?
C214B H212Ba 2.790(10) . . ?
C214B H213Ba 1.942(11) . . ?
C214B H213Be 1.944(11) . . ?
C214B H215Ba 2.005(10) . . ?
C214B H215Be 2.001(11) . . ?
C214B H216Ba 2.895(8) . . ?
C215B H212Aa 2.684(11) . . ?
C215B H213Aa 2.811(11) . . ?
C215B H214Ae 1.732(7) . . ?
C215B H215Aa 1.828(11) . . ?
C215B H216Aa 1.764(7) . . ?
C215B H216Ae 2.445(9) . . ?
C215B H211B 2.399(9) . . ?
C215B H213Ba 2.415(11) . . ?
C215B H214Ba 2.036(11) . . ?
C215B H214Be 2.029(8) . . ?
C215B H216Ba 2.171(10) . . ?
C215B H216Be 2.167(7) . . ?
C221 C223 2.517(9) . . ?
C221 C224 2.935(9) . . ?
C221 C225 2.513(8) . . ?
C221 C231 2.911(7) . . ?
C221 C236 3.284(7) . . ?
C221 H211A 2.681(4) . . ?
C221 H222a 2.030(4) . . ?
C221 H222e 2.030(5) . . ?
C221 H223a 2.743(6) . . ?
C221 H225a 2.729(5) . . ?
C221 H226a 2.039(4) . . ?
C221 H226e 2.043(5) . . ?
C221 H236e 2.826(4) . . ?
C222 C224 2.508(8) . . ?
C222 C225 2.920(7) . . ?
C222 C226 2.501(8) . . ?
C222 H221 2.052(4) . . ?
C222 H223a 2.046(5) . . ?
C222 H223e 2.040(6) . . ?
C222 H224a 2.731(5) . . ?
C222 H226a 2.728(5) . . ?
C223 C225 2.477(9) . . ?
C223 C226 2.922(9) . . ?
C223 H221 2.709(6) . . ?
C223 H222a 2.040(5) . . ?
C223 H222e 2.038(6) . . ?
C223 H224a 2.010(5) . . ?
C223 H224e 2.009(6) . . ?
C223 H225a 2.697(5) . . ?
C224 C226 2.508(10) . . ?
C224 H222a 2.740(6) . . ?
C224 H223a 2.005(6) . . ?
C224 H223e 2.008(6) . . ?
C224 H225a 2.016(6) . . ?
C224 H225e 2.016(7) . . ?
C224 H226a 2.732(7) . . ?
C225 H221 2.637(7) . . ?
C225 H223a 2.702(7) . . ?
C225 H224a 2.015(6) . . ?
C225 H224e 2.023(8) . . ?
C225 H226a 2.037(6) . . ?
C225 H226e 2.044(8) . . ?
C225 H2a 2.796(7) . '2 665' ?
C226 C231 3.372(8) . . ?
C226 H216Ae 2.744(6) . . ?
C226 H221 1.967(5) . . ?
C226 H222a 2.725(5) . . ?
C226 H224a 2.727(6) . . ?
C226 H225a 2.051(5) . . ?
C226 H225e 2.049(6) . . ?
C226 H2a 2.694(5) . '2 665' ?
C231 C233 2.524(8) . . ?
C231 C234 2.955(7) . . ?
C231 C235 2.510(5) . . ?
C231 H216Be 2.650(3) . . ?
C231 H221 2.881(5) . . ?
C231 H232a 2.054(5) . . ?
C231 H232e 2.053(4) . . ?
C231 H233a 2.729(5) . . ?
C231 H235a 2.713(4) . . ?
C231 H236a 2.045(3) . . ?
C231 H236e 2.045(4) . . ?
C232 C234 2.514(6) . . ?
C232 C235 2.920(6) . . ?
C232 C236 2.493(6) . . ?
C232 H231 2.073(5) . . ?
C232 H233a 2.035(5) . . ?
C232 H233e 2.035(6) . . ?
C232 H234a 2.745(4) . . ?
C232 H236a 2.688(5) . . ?
C233 C235 2.505(7) . . ?
C233 C236 2.932(8) . . ?
C233 H231 2.723(6) . . ?
C233 H232a 2.038(6) . . ?
C233 H232e 2.041(5) . . ?
C233 H234a 2.032(4) . . ?
C233 H234e 2.034(4) . . ?
C233 H235a 2.734(6) . . ?
C234 C236 2.520(8) . . ?
C234 H232a 2.725(5) . . ?
C234 H233a 2.040(4) . . ?
C234 H233e 2.032(5) . . ?
C234 H235a 2.030(6) . . ?
C234 H235e 2.026(6) . . ?
C234 H236a 2.735(6) . . ?
C235 H231 2.677(4) . . ?
C235 H233a 2.744(5) . . ?
C235 H234a 2.015(6) . . ?
C235 H234e 2.022(6) . . ?
C235 H236a 2.040(6) . . ?
C235 H236e 2.046(6) . . ?
C236 H221 2.788(5) . . ?
C236 H231 2.018(4) . . ?
C236 H232a 2.678(5) . . ?
C236 H234a 2.742(5) . . ?
C236 H235a 2.046(5) . . ?
C236 H235e 2.045(4) . . ?
C1 H2a 1.7647(4) . '2 675' ?
C1 H2a 1.7647(4) . . ?
C1 H2b 1.7799(3) . '2 675' ?
C1 H2b 1.7799(3) . . ?
C1 H2c 1.7800(3) . . ?
C1 H2c 1.7800(3) . '2 675' ?
N1 N1 2.546(14) . '2 675' ?
N1 C2 2.546(14) . '2 675' ?
N1 H2a 2.919(9) . '2 675' ?
N1 H2b 2.954(10) . '2 675' ?
N1 H2c 2.959(9) . '2 675' ?
C2 C2 2.546(14) . '2 675' ?
H14 H212Aa 2.0574(2) . . ?
H15 H113e 2.3601(5) . '2 565' ?
H25 H45 2.3868(3) . . ?
H35 H213Ae 2.3138(3) . '2 565' ?
H35 H213Be 2.3715(2) . '2 565' ?
H44 H45 2.3894(3) . . ?
H44 H215Aa 2.0814(5) . '1 565' ?
H45 H212Ba 2.1725(5) . '1 565' ?
H111 H112e 2.3518(4) . . ?
H111 H116e 2.2758(8) . . ?
H111 H122a 2.3879(3) . . ?
H112a H112e 1.5513(4) . . ?
H112a H113e 2.2870(2) . . ?
H112e H113a 2.2847(3) . . ?
H112e H113e 2.3410(2) . . ?
H113a H113e 1.5514(3) . . ?
H113a H114e 2.2824(6) . . ?
H113e H114a 2.2851(8) . . ?
H113e H114e 2.3436(5) . . ?
H114a H114e 1.5513(3) . . ?
H114a H115e 2.2853(4) . . ?
H114e H115a 2.2844(3) . . ?
H114e H115e 2.3274(4) . . ?
H115a H115e 1.5512(4) . . ?
H115a H116e 2.3328(2) . . ?
H115e H116a 2.3353(4) . . ?
H115e H116e 2.3502(2) . . ?
H116a H116e 1.5513(3) . . ?
H116a H132e 2.3282(5) . . ?
H116e H126a 2.2290(2) . . ?
H121 H122e 2.3634(7) . . ?
H121 H126e 2.2261(6) . . ?
H121 H136e 2.1321(4) . . ?
H122a H122e 1.5513(2) . . ?
H122a H123e 2.3005(2) . . ?
H122e H123a 2.2988(3) . . ?
H122e H123e 2.3443(5) . . ?
H123a H123e 1.5512(2) . . ?
H123a H124e 2.2767(4) . . ?
H123a H234a 2.3664(6) . . ?
H123e H124a 2.2783(6) . . ?
H123e H124e 2.3288(6) . . ?
H124a H124e 1.55126(17) . . ?
H124a H125e 2.2791(6) . . ?
H124e H125a 2.2780(4) . . ?
H124e H125e 2.3302(7) . . ?
H125a H125e 1.5513(2) . . ?
H125a H126e 2.2992(2) . . ?
H125e H126a 2.3000(3) . . ?
H125e H126e 2.3401(5) . . ?
H125e H215Ae 2.3467(3) . '1 566' ?
H125e H2b 2.2737(7) . '2 676' ?
H126a H126e 1.5513(2) . . ?
H131 H132e 2.3127(3) . . ?
H131 H136e 2.3138(2) . . ?
H132a H132e 1.5513(2) . . ?
H132a H133e 2.3234(7) . . ?
H132e H133a 2.3195(6) . . ?
H132e H133e 2.3672(4) . . ?
H133a H133e 1.5513(3) . . ?
H133a H134e 2.2500(3) . . ?
H133e H134a 2.2499(2) . . ?
H133e H134e 2.3062(3) . . ?
H134a H134e 1.5513(5) . . ?
H134a H135e 2.2504(3) . . ?
H134e H135a 2.2519(5) . . ?
H134e H135e 2.3188(3) . . ?
H134e H215Ba 2.3638(5) . '1 556' ?
H135a H135e 1.5513(2) . . ?
H135a H136e 2.2976(7) . . ?
H135e H136a 2.2973(6) . . ?
H135e H136e 2.3491(4) . . ?
H136a H136e 1.5513(3) . . ?
H211A H212Ae 2.0766(2) . . ?
H211A H216Ae 2.1599(2) . . ?
H211A H211B 1.8550(3) . . ?
H211A H212Ba 1.28196(17) . . ?
H211A H212Be 1.9465(2) . . ?
H211A H216Ba 2.0330(3) . . ?
H212Aa H212Ae 1.5513(3) . . ?
H212Aa H213Ae 2.3653(4) . . ?
H212Aa H211B 1.07829(14) . . ?
H212Aa H212Be 1.9719(4) . . ?
H212Aa H213Ba 1.6029(3) . . ?
H212Aa H215Ba 2.3301(5) . . ?
H212Ae H213Aa 2.3860(5) . . ?
H212Ae H211B 1.79944(18) . . ?
H212Ae H212Ba 1.9057(4) . . ?
H212Ae H213Ba 2.1263(7) . . ?
H213Aa H213Ae 1.5513(2) . . ?
H213Aa H212Ba 1.6402(5) . . ?
H213Aa H212Be 2.2035(4) . . ?
H213Aa H213Ba 1.8779(4) . . ?
H213Aa H214Ba 1.7009(2) . . ?
H213Aa H214Be 2.2343(7) . . ?
H213Ae H214Be 2.1948(3) . . ?
H214Aa H214Ae 1.5513(4) . . ?
H214Aa H215Ae 2.3230(2) . . ?
H214Aa H213Ba 1.8644(3) . . ?
H214Aa H214Be 1.7877(4) . . ?
H214Aa H215Be 1.71560(17) . . ?
H214Ae H215Aa 2.3296(5) . . ?
H214Ae H215Ae 2.3249(3) . . ?
H214Ae H213Ba 2.3755(4) . . ?
H214Ae H214Ba 1.6047(4) . . ?
H214Ae H215Ba 2.0423(4) . . ?
H214Ae H215Be 1.9065(2) . . ?
H215Aa H215Ae 1.5513(3) . . ?
H215Aa H216Ae 2.2518(4) . . ?
H215Aa H214Ba 1.26586(15) . . ?
H215Aa H215Be 1.8878(4) . . ?
H215Aa H216Ba 1.6903(3) . . ?
H215Ae H216Aa 2.2369(4) . . ?
H215Ae H216Ae 2.3462(7) . . ?
H215Ae H214Ba 2.3310(2) . . ?
H215Ae H215Ba 2.1164(3) . . ?
H215Ae H216Ba 2.0116(7) . . ?
H216Aa H216Ae 1.5513(3) . . ?
H216Aa H211B 1.8362(2) . . ?
H216Aa H215Ba 1.8699(4) . . ?
H216Aa H215Be 2.1791(5) . . ?
H216Aa H216Ba 1.7565(3) . . ?
H216Ae H216Be 1.1983(2) . . ?
H216Ae H226a 2.2362(6) . . ?
H211B H212Be 2.0998(2) . . ?
H211B H213Ba 2.2912(4) . . ?
H211B H215Ba 2.3161(7) . . ?
H211B H216Be 2.0519(2) . . ?
H211B H232e 2.3109(5) . . ?
H212Ba H212Be 1.5513(3) . . ?
H212Ba H213Be 2.3326(6) . . ?
H212Be H213Ba 2.3264(8) . . ?
H212Be H213Be 2.3979(6) . . ?
H213Ba H213Be 1.5513(3) . . ?
H213Ba H214Be 2.2495(4) . . ?
H213Ba H215Ba 2.1879(2) . . ?
H213Be H214Ba 2.2666(2) . . ?
H213Be H214Be 2.2111(5) . . ?
H214Ba H214Be 1.5512(4) . . ?
H214Ba H215Be 2.3314(3) . . ?
H214Be H215Ba 2.3174(5) . . ?
H214Be H215Be 2.2959(3) . . ?
H215Ba H215Be 1.5512(2) . . ?
H215Ba H216Be 2.3851(5) . . ?
H215Be H216Ba 2.3930(8) . . ?
H216Ba H216Be 1.5513(3) . . ?
H216Ba H226a 2.2998(7) . . ?
H216Be H231 2.1007(5) . . ?
H221 H222e 2.3261(2) . . ?
H221 H226e 2.2201(4) . . ?
H221 H236e 2.1802(4) . . ?
H222a H222e 1.5513(3) . . ?
H222a H223e 2.2829(7) . . ?
H222e H223a 2.2816(4) . . ?
H222e H223e 2.3485(4) . . ?
H223a H223e 1.5513(3) . . ?
H223a H224e 2.2496(3) . . ?
H223e H224a 2.2512(4) . . ?
H223e H224e 2.3136(2) . . ?
H224a H224e 1.5513(4) . . ?
H224a H225e 2.2720(2) . . ?
H224e H225a 2.2714(4) . . ?
H224e H225e 2.3255(5) . . ?
H225a H225e 1.5512(3) . . ?
H225a H226e 2.2983(7) . . ?
H225e H226a 2.2999(4) . . ?
H225e H226e 2.3504(4) . . ?
H225e H2a 2.1597(7) . '2 665' ?
H226a H226e 1.5513(3) . . ?
H226a H2a 2.3076(2) . '2 665' ?
H226e H231 2.3886(4) . . ?
H231 H232e 2.3597(3) . . ?
H231 H236e 2.2877(7) . . ?
H232a H232e 1.5513(3) . . ?
H232a H233e 2.2968(4) . . ?
H232e H233a 2.2962(3) . . ?
H232e H233e 2.3411(4) . . ?
H233a H233e 1.5513(2) . . ?
H233a H234e 2.2795(4) . . ?
H233e H234a 2.2789(7) . . ?
H233e H234e 2.3517(4) . . ?
H234a H234e 1.55128(19) . . ?
H234a H235e 2.2629(3) . . ?
H234e H235a 2.2623(4) . . ?
H234e H235e 2.3315(7) . . ?
H235a H235e 1.5512(3) . . ?
H235a H236e 2.3057(4) . . ?
H235e H236a 2.3082(3) . . ?
H235e H236e 2.3449(4) . . ?
H236a H236e 1.5513(2) . . ?
H2a H2b 1.5540(5) . . ?
H2a H2c 1.5541(2) . . ?
H2b H2c 1.5514(2) . . ?
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
? ? ? ? ? ? ? ? ? ?
