#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/14/7011470.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_7011470
loop_
_publ_author_name
'Lobbia, Giancarlo Gioia'
'Pellei, Maura'
'Pettinari, Claudio'
'Santini, Carlo'
'Skelton, Brian W.'
'Somers, Neil'
'White, Allan H.'
_publ_section_title
;
 Copper(i) coordination polymers and mononuclear copper(i) complexes
 built from poly(1,2,4-triazolyl)borate ligands and
 tri-organophosphinesElectronic supplementary information available:
 conductivity data for compounds 1--14. See
 http://www.rsc.org/suppdata/dt/b2/b200200k/
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2333
_journal_paper_doi               10.1039/b200200k
_journal_year                    2002
_chemical_formula_sum            'C23 H43 B Cu N6 O P'
_chemical_formula_weight         524.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             01-09-02
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.600(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.7270(10)
_cell_length_b                   10.1806(9)
_cell_length_c                   19.682(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    153
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      2.4
_cell_volume                     2649.2(4)
_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      153
_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  .075
_diffrn_reflns_av_sigmaI/netI    .046
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            53960
_diffrn_reflns_theta_max         28.9
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .912
_exptl_absorpt_correction_T_max  .86
_exptl_absorpt_correction_T_min  .62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .35
_refine_diff_density_max         2.147
_refine_diff_density_min         -1.233
_refine_ls_goodness_of_fit_all   1.653
_refine_ls_goodness_of_fit_ref   1.489
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .076
_refine_ls_R_factor_gt           .057
_refine_ls_shift/su_max          .015
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .089
_refine_ls_wR_factor_ref         .071
_reflns_d_resolution_high        .735
_reflns_d_resolution_low         12.51
_reflns_Friedel_coverage         0
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              -26
_reflns_number_gt                5856
_reflns_number_total             6982
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b200200k.txt
_cod_data_source_block           cpdar5
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C23 H43 B1 Cu1 N6 O1 P1'
_cod_database_code               7011470
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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
Cu .87865(3) .20903(4) .73499(2) .01669(17) Uani ? ? 1.00000 ? ?
P .93587(6) .15258(8) .64318(4) .0167(3) Uani ? ? 1.00000 ? ?
C111 .8940(3) .2671(3) .56740(17) .0203(14) Uani ? ? 1.00000 ? ?
C112 .9066(3) .2191(4) .49664(19) .0253(15) Uani ? ? 1.00000 ? ?
C113 .8772(3) .3253(4) .4399(2) .0337(18) Uani ? ? 1.00000 ? ?
C114 .7702(3) .3745(4) .4327(2) .0356(19) Uani ? ? 1.00000 ? ?
C115 .7598(3) .4258(4) .5025(2) .0296(16) Uani ? ? 1.00000 ? ?
C116 .7867(3) .3213(4) .55992(18) .0240(15) Uani ? ? 1.00000 ? ?
C121 1.0757(2) .1416(3) .65633(17) .0194(13) Uani ? ? 1.00000 ? ?
C122 1.1293(3) .0965(4) .73208(18) .0240(15) Uani ? ? 1.00000 ? ?
C123 1.2427(3) .0772(4) .74159(19) .0253(15) Uani ? ? 1.00000 ? ?
C124 1.2909(3) .2057(4) .7273(2) .0269(15) Uani ? ? 1.00000 ? ?
C125 1.2393(3) .2550(4) .6543(2) .0278(16) Uani ? ? 1.00000 ? ?
C126 1.1249(3) .2700(3) .6414(2) .0246(15) Uani ? ? 1.00000 ? ?
C131 .8946(3) -.0125(3) .60449(17) .0206(13) Uani ? ? 1.00000 ? ?
C132 .7796(3) -.0195(4) .5761(2) .0256(15) Uani ? ? 1.00000 ? ?
C133 .7423(3) -.1577(4) .5499(2) .0307(17) Uani ? ? 1.00000 ? ?
C134 .7800(3) -.2587(4) .6078(2) .0326(18) Uani ? ? 1.00000 ? ?
C135 .8940(3) -.2576(4) .6313(3) .0312(18) Uani ? ? 1.00000 ? ?
C136 .9348(3) -.1218(3) .6585(2) .0246(15) Uani ? ? 1.00000 ? ?
N11 .8912(2) .4968(3) .78161(14) .0175(11) Uani ? ? 1.00000 ? ?
N12 .8266(2) .4098(2) .73970(14) .0176(11) Uani ? ? 1.00000 ? ?
C13 .7373(2) .4704(3) .72491(17) .0187(13) Uani ? ? 1.00000 ? ?
N14 .7414(2) .5914(3) .75475(14) .0183(11) Uani ? ? 1.00000 ? ?
C15 .8386(2) .6027(3) .78962(17) .0181(12) Uani ? ? 1.00000 ? ?
N21 1.00768(19) .3454(3) .86416(15) .0196(11) Uani ? ? 1.00000 ? ?
N22 .9637(2) .2270(3) .84066(14) .0186(11) Uani ? ? 1.00000 ? ?
C23 .9730(3) .1598(3) .89957(18) .0228(14) Uani ? ? 1.00000 ? ?
N24 1.0197(2) .2248(3) .95900(16) .0272(13) Uani ? ? 1.00000 ? ?
C25 1.0393(3) .3402(3) .93370(19) .0253(15) Uani ? ? 1.00000 ? ?
B 1.0052(3) .4621(4) .8127(2) .0217(15) Uani ? ? 1.00000 ? ?
C01 .4568(3) .3395(4) .6122(2) .0310(17) Uani ? ? 1.00000 ? ?
O01 .55430(18) .3406(3) .60122(14) .0241(11) Uani ? ? 1.00000 ? ?
H111 .938(3) .336(5) .582(2) .029(11) Uiso ? ? 1.00000 ? ?
H112a .867(3) .143(5) .478(2) .030(11) Uiso ? ? 1.00000 ? ?
H112b .973(3) .197(4) .500(2) .032(12) Uiso ? ? 1.00000 ? ?
H113a .880(4) .289(5) .397(3) .052(15) Uiso ? ? 1.00000 ? ?
H113b .928(3) .402(5) .455(2) .030(11) Uiso ? ? 1.00000 ? ?
H114a .715(4) .299(6) .412(3) .056(16) Uiso ? ? 1.00000 ? ?
H114b .751(4) .440(6) .393(3) .052(14) Uiso ? ? 1.00000 ? ?
H115a .687(3) .461(4) .497(2) .031(11) Uiso ? ? 1.00000 ? ?
H115b .810(3) .502(4) .515(2) .021(10) Uiso ? ? 1.00000 ? ?
H116a .780(3) .343(4) .604(2) .014(9) Uiso ? ? 1.00000 ? ?
H116b .732(4) .248(5) .541(3) .045(13) Uiso ? ? 1.00000 ? ?
H121 1.094(3) .077(4) .6240(18) .013(8) Uiso ? ? 1.00000 ? ?
H122a 1.088(3) .013(5) .741(2) .032(11) Uiso ? ? 1.00000 ? ?
H122b 1.120(3) .167(5) .760(2) .034(12) Uiso ? ? 1.00000 ? ?
H123a 1.256(3) .006(4) .7065(18) .012(8) Uiso ? ? 1.00000 ? ?
H123b 1.269(3) .044(4) .788(2) .022(10) Uiso ? ? 1.00000 ? ?
H124a 1.363(3) .193(4) .733(2) .030(11) Uiso ? ? 1.00000 ? ?
H124b 1.274(4) .270(5) .761(3) .039(13) Uiso ? ? 1.00000 ? ?
H125a 1.256(4) .192(5) .621(3) .051(15) Uiso ? ? 1.00000 ? ?
H125b 1.268(3) .322(4) .643(2) .025(10) Uiso ? ? 1.00000 ? ?
H126a 1.109(3) .337(4) .675(2) .021(10) Uiso ? ? 1.00000 ? ?
H126b 1.096(3) .287(4) .593(2) .022(10) Uiso ? ? 1.00000 ? ?
H131 .925(3) -.026(4) .564(2) .019(9) Uiso ? ? 1.00000 ? ?
H132a .756(3) .029(4) .536(2) .030(11) Uiso ? ? 1.00000 ? ?
H132b .747(3) .007(4) .6133(18) .012(8) Uiso ? ? 1.00000 ? ?
H133a .767(3) -.178(4) .507(2) .029(11) Uiso ? ? 1.00000 ? ?
H133b .663(4) -.160(5) .534(3) .049(14) Uiso ? ? 1.00000 ? ?
H134a .749(3) -.342(4) .587(2) .028(11) Uiso ? ? 1.00000 ? ?
H134b .758(3) -.242(4) .649(2) .029(11) Uiso ? ? 1.00000 ? ?
H135a .913(3) -.279(4) .589(2) .024(10) Uiso ? ? 1.00000 ? ?
H135b .913(4) -.295(5) .665(3) .036(14) Uiso ? ? 1.00000 ? ?
H136a .917(3) -.098(4) .700(2) .022(10) Uiso ? ? 1.00000 ? ?
H136b 1.007(3) -.125(4) .6690(19) .014(9) Uiso ? ? 1.00000 ? ?
H13 .676(3) .437(4) .6942(18) .010(8) Uiso ? ? 1.00000 ? ?
H15 .864(4) .676(5) .821(3) .053(15) Uiso ? ? 1.00000 ? ?
H23 .942(3) .072(5) .898(2) .029(11) Uiso ? ? 1.00000 ? ?
H25 1.073(4) .405(5) .962(2) .043(13) Uiso ? ? 1.00000 ? ?
H1a 1.044(3) .429(4) .771(2) .024(10) Uiso ? ? 1.00000 ? ?
H1b 1.042(3) .537(5) .843(2) .042(13) Uiso ? ? 1.00000 ? ?
H01a .417(5) .401(8) .585(4) .10(3) Uiso ? ? 1.00000 ? ?
H01b .464(4) .362(6) .660(3) .064(17) Uiso ? ? 1.00000 ? ?
H01c .410(6) .257(8) .594(4) .10(2) Uiso ? ? 1.00000 ? ?
H01 .544(3) .332(4) .561(2) .011(9) 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 92 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 172 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
B ? 0 4 0 .001 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 24 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 4 .008 .006 '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'
Cu ? 0 4 .263 1.266 '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
P Cu N12 . . . 117.90(8) ?
P Cu N22 . . . 126.95(9) ?
P Cu N14 . . '2 646' 112.90(8) ?
N12 Cu N22 . . . 88.71(10) ?
N12 Cu N14 . . '2 646' 104.92(11) ?
N22 Cu N14 . . '2 646' 101.36(11) ?
Cu P C111 . . . 112.83(12) ?
Cu P C121 . . . 118.37(11) ?
Cu P C131 . . . 115.32(13) ?
C111 P C121 . . . 103.50(16) ?
C111 P C131 . . . 104.03(14) ?
C121 P C131 . . . 100.95(15) ?
P C111 C112 . . . 116.4(2) ?
P C111 C116 . . . 112.5(3) ?
P C111 H111 . . . 101(3) ?
C112 C111 C116 . . . 111.5(3) ?
C112 C111 H111 . . . 107(3) ?
C116 C111 H111 . . . 107(3) ?
C111 C112 C113 . . . 111.5(3) ?
C111 C112 H112a . . . 115(3) ?
C111 C112 H112b . . . 112(3) ?
C113 C112 H112a . . . 106(3) ?
C113 C112 H112b . . . 107(3) ?
H112a C112 H112b . . . 106(4) ?
C112 C113 C114 . . . 111.0(4) ?
C112 C113 H113a . . . 108(3) ?
C112 C113 H113b . . . 107(2) ?
C114 C113 H113a . . . 108(3) ?
C114 C113 H113b . . . 110(3) ?
H113a C113 H113b . . . 112(4) ?
C113 C114 C115 . . . 110.7(3) ?
C113 C114 H114a . . . 111(3) ?
C113 C114 H114b . . . 110(3) ?
C115 C114 H114a . . . 111(3) ?
C115 C114 H114b . . . 114(3) ?
H114a C114 H114b . . . 100(4) ?
C114 C115 C116 . . . 111.7(3) ?
C114 C115 H115a . . . 110(2) ?
C114 C115 H115b . . . 105(2) ?
C116 C115 H115a . . . 111(3) ?
C116 C115 H115b . . . 109(2) ?
H115a C115 H115b . . . 110(3) ?
C111 C116 C115 . . . 110.8(3) ?
C111 C116 H116a . . . 109(2) ?
C111 C116 H116b . . . 111(3) ?
C115 C116 H116a . . . 118(2) ?
C115 C116 H116b . . . 103(3) ?
H116a C116 H116b . . . 105(4) ?
P C121 C122 . . . 110.9(3) ?
P C121 C126 . . . 114.2(2) ?
P C121 H121 . . . 112(2) ?
C122 C121 C126 . . . 108.5(3) ?
C122 C121 H121 . . . 106(2) ?
C126 C121 H121 . . . 104(2) ?
C121 C122 C123 . . . 111.2(3) ?
C121 C122 H122a . . . 106(2) ?
C121 C122 H122b . . . 103(3) ?
C123 C122 H122a . . . 116(2) ?
C123 C122 H122b . . . 109(3) ?
H122a C122 H122b . . . 111(4) ?
C122 C123 C124 . . . 110.2(3) ?
C122 C123 H123a . . . 110.9(18) ?
C122 C123 H123b . . . 106(3) ?
C124 C123 H123a . . . 108(2) ?
C124 C123 H123b . . . 114(2) ?
H123a C123 H123b . . . 107(3) ?
C123 C124 C125 . . . 110.2(3) ?
C123 C124 H124a . . . 110(3) ?
C123 C124 H124b . . . 105(3) ?
C125 C124 H124a . . . 111(3) ?
C125 C124 H124b . . . 106(3) ?
H124a C124 H124b . . . 115(4) ?
C124 C125 C126 . . . 112.9(4) ?
C124 C125 H125a . . . 106(3) ?
C124 C125 H125b . . . 112(3) ?
C126 C125 H125a . . . 112(3) ?
C126 C125 H125b . . . 114(3) ?
H125a C125 H125b . . . 98(5) ?
C121 C126 C125 . . . 111.6(3) ?
C121 C126 H126a . . . 105(2) ?
C121 C126 H126b . . . 105(3) ?
C125 C126 H126a . . . 110(2) ?
C125 C126 H126b . . . 109(3) ?
H126a C126 H126b . . . 116(3) ?
P C131 C132 . . . 111.2(2) ?
P C131 C136 . . . 110.9(2) ?
P C131 H131 . . . 108(2) ?
C132 C131 C136 . . . 111.2(3) ?
C132 C131 H131 . . . 108(2) ?
C136 C131 H131 . . . 108(2) ?
C131 C132 C133 . . . 112.6(3) ?
C131 C132 H132a . . . 113(3) ?
C131 C132 H132b . . . 110.3(18) ?
C133 C132 H132a . . . 101(3) ?
C133 C132 H132b . . . 109(2) ?
H132a C132 H132b . . . 111(4) ?
C132 C133 C134 . . . 110.6(3) ?
C132 C133 H133a . . . 108(3) ?
C132 C133 H133b . . . 110(3) ?
C134 C133 H133a . . . 111(2) ?
C134 C133 H133b . . . 109(3) ?
H133a C133 H133b . . . 107(4) ?
C133 C134 C135 . . . 110.0(4) ?
C133 C134 H134a . . . 104(2) ?
C133 C134 H134b . . . 113(3) ?
C135 C134 H134a . . . 115(3) ?
C135 C134 H134b . . . 106(2) ?
H134a C134 H134b . . . 108(4) ?
C134 C135 C136 . . . 111.4(3) ?
C134 C135 H135a . . . 103(2) ?
C134 C135 H135b . . . 110(4) ?
C136 C135 H135a . . . 111(3) ?
C136 C135 H135b . . . 98(4) ?
H135a C135 H135b . . . 123(5) ?
C131 C136 C135 . . . 112.5(3) ?
C131 C136 H136a . . . 107(2) ?
C131 C136 H136b . . . 109(2) ?
C135 C136 H136a . . . 113(3) ?
C135 C136 H136b . . . 108(2) ?
H136a C136 H136b . . . 108(3) ?
N12 N11 C15 . . . 108.2(2) ?
N12 N11 B . . . 120.8(3) ?
C15 N11 B . . . 131.0(3) ?
Cu N12 N11 . . . 117.92(18) ?
Cu N12 C13 . . . 136.0(2) ?
N11 N12 C13 . . . 104.0(2) ?
N12 C13 N14 . . . 113.4(3) ?
N12 C13 H13 . . . 125(2) ?
N14 C13 H13 . . . 121(2) ?
C13 N14 C15 . . . 102.7(3) ?
C13 N14 Cu . . '2 656' 128.2(2) ?
C15 N14 Cu . . '2 656' 127.4(2) ?
N11 C15 N14 . . . 111.7(3) ?
N11 C15 H15 . . . 126(3) ?
N14 C15 H15 . . . 122(3) ?
N22 N21 C25 . . . 107.9(3) ?
N22 N21 B . . . 121.4(3) ?
C25 N21 B . . . 130.4(3) ?
Cu N22 N21 . . . 119.2(2) ?
Cu N22 C23 . . . 136.0(2) ?
N21 N22 C23 . . . 103.3(2) ?
N22 C23 N24 . . . 114.7(3) ?
N22 C23 H23 . . . 120(2) ?
N24 C23 H23 . . . 125(2) ?
C23 N24 C25 . . . 101.9(3) ?
N21 C25 N24 . . . 112.3(3) ?
N21 C25 H25 . . . 126(3) ?
N24 C25 H25 . . . 122(3) ?
N11 B N21 . . . 105.8(3) ?
N11 B H1a . . . 113.3(17) ?
N11 B H1b . . . 110(3) ?
N21 B H1a . . . 108(2) ?
N21 B H1b . . . 106(3) ?
H1a B H1b . . . 113(4) ?
O01 C01 H01a . . . 110(5) ?
O01 C01 H01b . . . 108(4) ?
O01 C01 H01c . . . 118(5) ?
H01a C01 H01b . . . 108(6) ?
H01a C01 H01c . . . 98(6) ?
H01b C01 H01c . . . 115(6) ?
C01 O01 H01 . . . 104(3) ?
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
Cu P . . 2.2307(10) ?
Cu N12 . . 2.175(3) ?
Cu N22 . . 2.102(2) ?
Cu N14 . '2 646' 2.091(3) ?
P C111 . . 1.858(3) ?
P C121 . . 1.869(3) ?
P C131 . . 1.869(3) ?
C111 C112 . . 1.529(5) ?
C111 C116 . . 1.542(5) ?
C111 H111 . . .92(4) ?
C112 C113 . . 1.529(6) ?
C112 H112a . . .97(4) ?
C112 H112b . . .92(5) ?
C113 C114 . . 1.522(7) ?
C113 H113a . . .93(6) ?
C113 H113b . . 1.04(4) ?
C114 C115 . . 1.512(6) ?
C114 H114a . . 1.08(6) ?
C114 H114b . . 1.00(5) ?
C115 C116 . . 1.524(5) ?
C115 H115a . . 1.04(4) ?
C115 H115b . . 1.03(4) ?
C116 H116a . . .92(4) ?
C116 H116b . . 1.05(5) ?
C121 C122 . . 1.544(4) ?
C121 C126 . . 1.535(5) ?
C121 H121 . . 1.00(4) ?
C122 C123 . . 1.529(5) ?
C122 H122a . . 1.06(5) ?
C122 H122b . . .93(5) ?
C123 C124 . . 1.526(5) ?
C123 H123a . . 1.05(4) ?
C123 H123b . . .95(4) ?
C124 C125 . . 1.507(5) ?
C124 H124a . . .97(5) ?
C124 H124b . . 1.00(5) ?
C125 C126 . . 1.531(5) ?
C125 H125a . . .99(6) ?
C125 H125b . . .85(5) ?
C126 H126a . . 1.02(4) ?
C126 H126b . . .94(4) ?
C131 C132 . . 1.528(5) ?
C131 C136 . . 1.535(5) ?
C131 H131 . . 1.00(4) ?
C132 C133 . . 1.538(5) ?
C132 H132a . . .92(4) ?
C132 H132b . . .99(4) ?
C133 C134 . . 1.518(6) ?
C133 H133a . . 1.01(5) ?
C133 H133b . . 1.05(5) ?
C134 C135 . . 1.507(6) ?
C134 H134a . . .99(4) ?
C134 H134b . . .96(5) ?
C135 C136 . . 1.533(5) ?
C135 H135a . . .96(5) ?
C135 H135b . . .75(5) ?
C136 H136a . . .95(4) ?
C136 H136b . . .96(4) ?
N11 N12 . . 1.363(3) ?
N11 C15 . . 1.330(4) ?
N11 B . . 1.560(4) ?
N12 C13 . . 1.332(4) ?
C13 N14 . . 1.359(4) ?
C13 H13 . . .95(3) ?
N14 C15 . . 1.331(4) ?
C15 H15 . . .98(5) ?
N21 N22 . . 1.371(4) ?
N21 C25 . . 1.321(5) ?
N21 B . . 1.556(5) ?
N22 C23 . . 1.323(4) ?
C23 N24 . . 1.347(4) ?
C23 H23 . . .98(5) ?
N24 C25 . . 1.331(5) ?
C25 H25 . . .90(5) ?
B H1a . . 1.14(4) ?
B H1b . . 1.02(5) ?
C01 O01 . . 1.413(5) ?
C01 H01a . . .90(7) ?
C01 H01b . . .95(7) ?
C01 H01c . . 1.06(8) ?
O01 H01 . . .78(4) ?
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
? ? ? ? ? ?
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
? ? ? ? ? ? ? ? ? ?
