#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009784.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_7009784
loop_
_publ_author_name
'Pellei, Maura'
'Pettinari, Claudio'
'Santini, Carlo'
'Skelton, Brian W.'
'Somers, Neil'
'White, Allan H.'
_publ_section_title
;
 Synthesis, spectroscopic characterization, and structural systematics
 of new triorganophosphinecopper(I) poly(pyrazol-1-yl)borate
 complexes †
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3416
_journal_paper_doi               10.1039/b003613g
_journal_year                    2000
_chemical_formula_sum            'C28 H35 B Cu N6 P'
_chemical_formula_weight         560.96
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   14.479(2)
_cell_length_b                   18.019(3)
_cell_length_c                   21.808(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    153
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     5689.6(16)
_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  .059
_diffrn_reflns_av_sigmaI/netI    .048
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            66048
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .852
_exptl_absorpt_correction_T_max  .837
_exptl_absorpt_correction_T_min  .644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .07
_refine_diff_density_max         .498
_refine_diff_density_min         -.376
_refine_ls_goodness_of_fit_all   1.45
_refine_ls_goodness_of_fit_ref   1.584
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .051
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .047
_refine_ls_wR_factor_ref         .046
_reflns_d_resolution_high        .727
_reflns_d_resolution_low         10.879
_reflns_Friedel_coverage         0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                5820
_reflns_number_total             7365
_reflns_threshold_expression     'F    > 4.0sig(F   )'
_cod_data_source_file            b003613g.txt
_cod_data_source_block           cpm48
_cod_original_sg_symbol_Hall     -p_2ac_2ab
_cod_original_sg_symbol_H-M      P_b_c_a
_cod_original_formula_sum        'C28 H35 B1 Cu1 N6 P1'
_cod_database_code               7009784
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,+y,1/2-z
1/2-x,1/2+y,+z
+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 .900550(16) .073050(11) .322989(9) .02345(12) Uani ? ? 1.00000 ? ?
P .81040(3) .02288(2) .25552(2) .0226(2) Uani ? ? 1.00000 ? ?
C111 .75601(13) -.06369(9) .28058(8) .0238(9) Uani ? ? 1.00000 ? ?
C112 .69898(14) -.10572(10) .24294(9) .0309(10) Uani ? ? 1.00000 ? ?
C113 .66099(15) -.17167(11) .26429(10) .0371(11) Uani ? ? 1.00000 ? ?
C114 .67938(14) -.19623(11) .32304(9) .0353(11) Uani ? ? 1.00000 ? ?
C115 .73477(15) -.15453(11) .36083(9) .0350(11) Uani ? ? 1.00000 ? ?
C116 .77298(14) -.08813(10) .33999(9) .0296(10) Uani ? ? 1.00000 ? ?
C121 .86933(13) -.00388(9) .18428(8) .0249(9) Uani ? ? 1.00000 ? ?
C122 .96060(14) -.02756(11) .18852(9) .0332(11) Uani ? ? 1.00000 ? ?
C123 1.00993(16) -.04674(12) .13656(10) .0416(12) Uani ? ? 1.00000 ? ?
C124 .96937(17) -.04152(13) .07944(10) .0441(13) Uani ? ? 1.00000 ? ?
C125 .88002(18) -.01757(15) .07437(10) .0494(14) Uani ? ? 1.00000 ? ?
C126 .82969(15) .00094(12) .12636(9) .0382(11) Uani ? ? 1.00000 ? ?
C131 .71063(15) .07579(11) .22867(10) .0357(11) Uani ? ? 1.00000 ? ?
N11 .92227(11) .16835(8) .43060(7) .0259(8) Uani ? ? 1.00000 ? ?
N12 .85437(11) .12850(8) .40139(7) .0268(8) Uani ? ? 1.00000 ? ?
C13 .77437(14) .14797(11) .42786(9) .0320(10) Uani ? ? 1.00000 ? ?
C14 .79019(15) .20030(11) .47354(9) .0355(11) Uani ? ? 1.00000 ? ?
C15 .88407(15) .21256(10) .47427(8) .0314(10) Uani ? ? 1.00000 ? ?
C16 .68509(15) .11586(14) .40606(11) .0478(14) Uani ? ? 1.00000 ? ?
C17 .93972(18) .26453(12) .51268(10) .0467(13) Uani ? ? 1.00000 ? ?
N21 1.03943(10) .18729(8) .34612(6) .0233(7) Uani ? ? 1.00000 ? ?
N22 .98848(10) .15857(8) .29858(6) .0233(7) Uani ? ? 1.00000 ? ?
C23 1.01510(13) .19470(9) .24807(8) .0233(8) Uani ? ? 1.00000 ? ?
C24 1.08258(13) .24700(10) .26265(8) .0276(9) Uani ? ? 1.00000 ? ?
C25 1.09665(13) .24098(10) .32514(8) .0268(9) Uani ? ? 1.00000 ? ?
C26 .97335(14) .17705(10) .18705(8) .0291(10) Uani ? ? 1.00000 ? ?
C27 1.16188(16) .28227(12) .36552(10) .0416(12) Uani ? ? 1.00000 ? ?
N31 1.04772(11) .07339(8) .41408(6) .0237(7) Uani ? ? 1.00000 ? ?
N32 1.00379(11) .02344(8) .37619(6) .0245(8) Uani ? ? 1.00000 ? ?
C33 1.03663(13) -.04336(10) .39128(8) .0258(9) Uani ? ? 1.00000 ? ?
C34 1.10018(14) -.03727(10) .43909(9) .0299(10) Uani ? ? 1.00000 ? ?
C35 1.10558(13) .03708(10) .45257(8) .0263(9) Uani ? ? 1.00000 ? ?
C36 1.00505(15) -.11252(10) .35960(9) .0326(10) Uani ? ? 1.00000 ? ?
C37 1.16414(16) .07490(12) .49916(9) .0384(11) Uani ? ? 1.00000 ? ?
B 1.02456(15) .15720(11) .41179(9) .0259(10) Uani ? ? 1.00000 ? ?
H112 .68624 -.08831 .20208 .03800 Uiso ? ? 1.00000 ? ?
H113 .62191 -.20079 .23718 .04500 Uiso ? ? 1.00000 ? ?
H114 .65294 -.24179 .33850 .04400 Uiso ? ? 1.00000 ? ?
H115 .74770 -.17172 .40167 .04400 Uiso ? ? 1.00000 ? ?
H116 .81080 -.05854 .36672 .03700 Uiso ? ? 1.00000 ? ?
H122 .99069 -.03000 .22837 .04300 Uiso ? ? 1.00000 ? ?
H123 1.07244 -.06533 .13971 .05300 Uiso ? ? 1.00000 ? ?
H124 1.00505 -.05406 .04324 .05500 Uiso ? ? 1.00000 ? ?
H125 .85150 -.01415 .03478 .06300 Uiso ? ? 1.00000 ? ?
H126 .76678 .01825 .12232 .04800 Uiso ? ? 1.00000 ? ?
H131a .72988 .12342 .21418 .05200 Uiso ? ? 1.00000 ? ?
H131b .66778 .08281 .26146 .05200 Uiso ? ? 1.00000 ? ?
H131c .68055 .05017 .19618 .05200 Uiso ? ? 1.00000 ? ?
H16a .69294 .06411 .39740 .07100 Uiso ? ? 1.00000 ? ?
H16b .63911 .12133 .43677 .07100 Uiso ? ? 1.00000 ? ?
H16c .66398 .13968 .36925 .07100 Uiso ? ? 1.00000 ? ?
H14 .74364 .22365 .49867 .04500 Uiso ? ? 1.00000 ? ?
H17a .90188 .28766 .54252 .06800 Uiso ? ? 1.00000 ? ?
H17b .98823 .23793 .53328 .06800 Uiso ? ? 1.00000 ? ?
H17c .96750 .30169 .48749 .06800 Uiso ? ? 1.00000 ? ?
H26a .99158 .21279 .15715 .04400 Uiso ? ? 1.00000 ? ?
H26b .90761 .17642 .18953 .04400 Uiso ? ? 1.00000 ? ?
H26c .99431 .12928 .17436 .04400 Uiso ? ? 1.00000 ? ?
H24 1.11271 .28019 .23478 .03300 Uiso ? ? 1.00000 ? ?
H27a 1.20458 .24821 .38398 .06200 Uiso ? ? 1.00000 ? ?
H27b 1.19629 .31738 .34198 .06200 Uiso ? ? 1.00000 ? ?
H27c 1.13075 .30834 .39776 .06200 Uiso ? ? 1.00000 ? ?
H36a 1.05769 -.14279 .34995 .04800 Uiso ? ? 1.00000 ? ?
H36b .96530 -.14001 .38591 .04800 Uiso ? ? 1.00000 ? ?
H36c .97325 -.10150 .32250 .04800 Uiso ? ? 1.00000 ? ?
H34 1.13441 -.07653 .45854 .03700 Uiso ? ? 1.00000 ? ?
H37a 1.20990 .10546 .47969 .05700 Uiso ? ? 1.00000 ? ?
H37b 1.12754 .10594 .52519 .05700 Uiso ? ? 1.00000 ? ?
H37c 1.19492 .03901 .52382 .05700 Uiso ? ? 1.00000 ? ?
H 1.06447 .18428 .44075 .03200 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 ? 0 224 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 280 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 48 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 8 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
B ? 0 8 0 .001 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cu ? 0 8 .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 . . . 124.24(5) ?
P Cu N22 . . . 120.49(4) ?
P Cu N32 . . . 128.99(4) ?
N12 Cu N22 . . . 92.94(6) ?
N12 Cu N32 . . . 88.81(6) ?
N22 Cu N32 . . . 91.22(6) ?
Cu P C111 . . . 114.35(6) ?
Cu P C121 . . . 113.85(6) ?
Cu P C131 . . . 118.47(7) ?
C111 P C121 . . . 103.21(8) ?
C111 P C131 . . . 101.55(9) ?
C121 P C131 . . . 103.49(9) ?
P C111 C112 . . . 122.95(14) ?
P C111 C116 . . . 118.16(14) ?
C112 C111 C116 . . . 118.89(16) ?
C111 C112 C113 . . . 120.24(18) ?
C111 C112 H112 . . . 118.90(18) ?
C113 C112 H112 . . . 120.86(19) ?
C112 C113 C114 . . . 120.55(19) ?
C112 C113 H113 . . . 119.2(2) ?
C114 C113 H113 . . . 120.2(2) ?
C113 C114 C115 . . . 119.58(19) ?
C113 C114 H114 . . . 121.3(2) ?
C115 C114 H114 . . . 119.1(2) ?
C114 C115 C116 . . . 120.37(18) ?
C114 C115 H115 . . . 119.6(2) ?
C116 C115 H115 . . . 120.1(2) ?
C111 C116 C115 . . . 120.35(18) ?
C111 C116 H116 . . . 119.35(18) ?
C115 C116 H116 . . . 120.30(19) ?
P C121 C122 . . . 117.74(14) ?
P C121 C126 . . . 124.07(15) ?
C122 C121 C126 . . . 118.14(17) ?
C121 C122 C123 . . . 120.84(18) ?
C121 C122 H122 . . . 119.89(19) ?
C123 C122 H122 . . . 119.3(2) ?
C122 C123 C124 . . . 120.2(2) ?
C122 C123 H123 . . . 120.8(2) ?
C124 C123 H123 . . . 119.0(2) ?
C123 C124 C125 . . . 119.8(2) ?
C123 C124 H124 . . . 119.5(2) ?
C125 C124 H124 . . . 120.8(2) ?
C124 C125 C126 . . . 120.4(2) ?
C124 C125 H125 . . . 120.0(2) ?
C126 C125 H125 . . . 119.6(2) ?
C121 C126 C125 . . . 120.7(2) ?
C121 C126 H126 . . . 119.5(2) ?
C125 C126 H126 . . . 119.8(2) ?
P C131 H131a . . . 110.11(16) ?
P C131 H131b . . . 110.04(16) ?
P C131 H131c . . . 110.33(15) ?
H131a C131 H131b . . . 108.5(2) ?
H131a C131 H131c . . . 108.9(2) ?
H131b C131 H131c . . . 108.9(2) ?
N12 N11 C15 . . . 109.87(15) ?
N12 N11 B . . . 119.56(14) ?
C15 N11 B . . . 130.57(16) ?
Cu N12 N11 . . . 113.59(11) ?
Cu N12 C13 . . . 138.90(13) ?
N11 N12 C13 . . . 106.37(14) ?
N12 C13 C14 . . . 110.08(18) ?
N12 C13 C16 . . . 120.61(17) ?
C14 C13 C16 . . . 129.3(2) ?
C13 C14 C15 . . . 106.24(18) ?
C13 C14 H14 . . . 126.0(2) ?
C15 C14 H14 . . . 127.8(2) ?
N11 C15 C14 . . . 107.43(16) ?
N11 C15 C17 . . . 122.8(2) ?
C14 C15 C17 . . . 129.80(18) ?
C13 C16 H16a . . . 109.7(2) ?
C13 C16 H16b . . . 110.0(2) ?
C13 C16 H16c . . . 111.6(2) ?
H16a C16 H16b . . . 108.9(2) ?
H16a C16 H16c . . . 108.0(2) ?
H16b C16 H16c . . . 108.7(2) ?
C15 C17 H17a . . . 110.4(2) ?
C15 C17 H17b . . . 110.1(2) ?
C15 C17 H17c . . . 110.17(19) ?
H17a C17 H17b . . . 108.7(2) ?
H17a C17 H17c . . . 109.3(2) ?
H17b C17 H17c . . . 108.1(2) ?
N22 N21 C25 . . . 110.06(14) ?
N22 N21 B . . . 119.48(14) ?
C25 N21 B . . . 130.46(15) ?
Cu N22 N21 . . . 114.65(10) ?
Cu N22 C23 . . . 138.82(12) ?
N21 N22 C23 . . . 106.47(14) ?
N22 C23 C24 . . . 110.09(15) ?
N22 C23 C26 . . . 120.87(16) ?
C24 C23 C26 . . . 129.04(16) ?
C23 C24 C25 . . . 105.97(16) ?
C23 C24 H24 . . . 126.63(18) ?
C25 C24 H24 . . . 127.40(18) ?
N21 C25 C24 . . . 107.40(16) ?
N21 C25 C27 . . . 123.04(17) ?
C24 C25 C27 . . . 129.56(17) ?
C23 C26 H26a . . . 110.66(17) ?
C23 C26 H26b . . . 110.83(17) ?
C23 C26 H26c . . . 108.75(17) ?
H26a C26 H26b . . . 108.85(19) ?
H26a C26 H26c . . . 108.84(18) ?
H26b C26 H26c . . . 108.86(19) ?
C25 C27 H27a . . . 109.69(18) ?
C25 C27 H27b . . . 110.10(19) ?
C25 C27 H27c . . . 112.3(2) ?
H27a C27 H27b . . . 108.2(2) ?
H27a C27 H27c . . . 108.0(2) ?
H27b C27 H27c . . . 108.4(2) ?
N32 N31 C35 . . . 109.97(13) ?
N32 N31 B . . . 121.21(14) ?
C35 N31 B . . . 128.71(15) ?
Cu N32 N31 . . . 112.53(10) ?
Cu N32 C33 . . . 140.89(12) ?
N31 N32 C33 . . . 106.07(14) ?
N32 C33 C34 . . . 110.38(16) ?
N32 C33 C36 . . . 121.88(16) ?
C34 C33 C36 . . . 127.74(16) ?
C33 C34 C35 . . . 105.91(16) ?
C33 C34 H34 . . . 127.69(18) ?
C35 C34 H34 . . . 126.40(19) ?
N31 C35 C34 . . . 107.66(16) ?
N31 C35 C37 . . . 123.65(17) ?
C34 C35 C37 . . . 128.67(17) ?
C33 C36 H36a . . . 109.36(18) ?
C33 C36 H36b . . . 109.87(18) ?
C33 C36 H36c . . . 111.49(16) ?
H36a C36 H36b . . . 108.45(17) ?
H36a C36 H36c . . . 108.4(2) ?
H36b C36 H36c . . . 109.2(2) ?
C35 C37 H37a . . . 110.72(18) ?
C35 C37 H37b . . . 110.9(2) ?
C35 C37 H37c . . . 109.96(18) ?
H37a C37 H37b . . . 108.0(2) ?
H37a C37 H37c . . . 108.4(2) ?
H37b C37 H37c . . . 108.7(2) ?
N11 B N21 . . . 109.43(15) ?
N11 B N31 . . . 108.97(15) ?
N11 B H . . . 109.07(17) ?
N21 B N31 . . . 109.98(14) ?
N21 B H . . . 109.77(17) ?
N31 B H . . . 109.60(17) ?
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 . . 2.1646(5) ?
Cu N12 . . 2.0900(15) ?
Cu N22 . . 2.0685(15) ?
Cu N32 . . 2.0927(15) ?
P C111 . . 1.8308(18) ?
P C121 . . 1.8368(18) ?
P C131 . . 1.827(2) ?
C111 C112 . . 1.389(3) ?
C111 C116 . . 1.390(3) ?
C112 C113 . . 1.390(3) ?
C112 H112 . . .9624(19) ?
C113 C114 . . 1.381(3) ?
C113 H113 . . .972(2) ?
C114 C115 . . 1.374(3) ?
C114 H114 . . .966(2) ?
C115 C116 . . 1.394(3) ?
C115 H115 . . .961(2) ?
C116 H116 . . .961(2) ?
C121 C122 . . 1.392(3) ?
C121 C126 . . 1.390(3) ?
C122 C123 . . 1.383(3) ?
C122 H122 . . .973(2) ?
C123 C124 . . 1.380(3) ?
C123 H123 . . .968(2) ?
C124 C125 . . 1.368(4) ?
C124 H124 . . .970(2) ?
C125 C126 . . 1.388(3) ?
C125 H125 . . .959(2) ?
C126 H126 . . .967(2) ?
C131 H131a . . .956(2) ?
C131 H131b . . .955(2) ?
C131 H131c . . .951(2) ?
N11 N12 . . 1.374(2) ?
N11 C15 . . 1.359(2) ?
N11 B . . 1.550(3) ?
N12 C13 . . 1.341(3) ?
C13 C14 . . 1.391(3) ?
C13 C16 . . 1.494(3) ?
C14 C15 . . 1.377(3) ?
C14 H14 . . .965(2) ?
C15 C17 . . 1.492(3) ?
C16 H16a . . .958(3) ?
C16 H16b . . .949(2) ?
C16 H16c . . .960(2) ?
C17 H17a . . .947(2) ?
C17 H17b . . .962(2) ?
C17 H17c . . .955(2) ?
N21 N22 . . 1.374(2) ?
N21 C25 . . 1.353(2) ?
N21 B . . 1.546(2) ?
N22 C23 . . 1.336(2) ?
C23 C24 . . 1.394(2) ?
C23 C26 . . 1.495(3) ?
C24 C25 . . 1.382(3) ?
C24 H24 . . .9578(18) ?
C25 C27 . . 1.490(3) ?
C26 H26a . . .9537(18) ?
C26 H26b . . .953(2) ?
C26 H26c . . .9538(19) ?
C27 H27a . . .960(2) ?
C27 H27b . . .955(2) ?
C27 H27c . . .958(2) ?
N31 N32 . . 1.377(2) ?
N31 C35 . . 1.354(2) ?
N31 B . . 1.548(2) ?
N32 C33 . . 1.335(2) ?
C33 C34 . . 1.395(3) ?
C33 C36 . . 1.497(3) ?
C34 C35 . . 1.374(3) ?
C34 H34 . . .9623(19) ?
C35 C37 . . 1.489(3) ?
C36 H36a . . .961(2) ?
C36 H36b . . .952(2) ?
C36 H36c . . .952(2) ?
C37 H37a . . .960(2) ?
C37 H37b . . .957(2) ?
C37 H37c . . .952(2) ?
B H . . .985(2) ?
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
Cu C111 3.3624(18) . . ?
Cu C112 4.684(2) . . ?
Cu C114 4.315(2) . '7 655' ?
Cu C115 4.823(2) . . ?
Cu C116 3.462(2) . . ?
Cu C121 3.3576(18) . . ?
Cu C122 3.555(2) . . ?
Cu C126 4.596(2) . . ?
Cu C131 4.629(2) . 6 ?
Cu C131 3.434(2) . . ?
Cu N11 2.9247(15) . . ?
Cu C13 3.223(2) . . ?
Cu C14 4.311(2) . . ?
Cu C15 4.1543(19) . . ?
Cu C16 3.689(2) . . ?
Cu N21 2.9215(15) . . ?
Cu C23 3.1976(17) . . ?
Cu C24 4.3014(19) . . ?
Cu C25 4.1498(19) . . ?
Cu C26 3.6618(19) . . ?
Cu N31 2.9131(15) . . ?
Cu C33 3.2402(18) . . ?
Cu C34 4.326(2) . . ?
Cu C35 4.1492(19) . . ?
Cu C36 3.7560(19) . . ?
Cu C37 4.798(2) . '5 756' ?
Cu B 3.045(2) . . ?
Cu H114 3.4418(6) . '7 655' ?
Cu H116 2.8671(4) . . ?
Cu H122 3.0672(4) . . ?
Cu H131a 3.5439(4) . . ?
Cu H131b 4.2887(6) . 6 ?
Cu H131b 3.6318(5) . . ?
Cu H131c 4.0964(6) . 6 ?
Cu H131c 4.2382(5) . . ?
Cu H16a 3.4197(5) . . ?
Cu H16c 3.7672(5) . . ?
Cu H26b 3.4566(5) . . ?
Cu H26c 3.6569(6) . . ?
Cu H36b 4.1833(6) . . ?
Cu H36c 3.3167(5) . . ?
Cu H37c 4.1408(6) . '5 756' ?
Cu H 4.0303(4) . . ?
P C112 2.837(2) . . ?
P C113 4.124(2) . . ?
P C114 4.621(2) . . ?
P C115 4.086(2) . . ?
P C116 2.773(2) . . ?
P C122 2.773(2) . . ?
P C123 4.080(2) . . ?
P C124 4.625(2) . . ?
P C125 4.141(2) . . ?
P C126 2.858(2) . . ?
P N12 3.7609(16) . . ?
P C13 4.413(2) . . ?
P C16 4.108(2) . . ?
P N22 3.6753(16) . . ?
P C23 4.2891(18) . . ?
P C26 3.939(2) . . ?
P N32 3.8425(16) . . ?
P C33 4.574(2) . . ?
P C36 4.364(2) . . ?
P H112 2.9332(5) . . ?
P H116 2.8340(6) . . ?
P H122 2.8413(6) . . ?
P H126 2.9735(7) . . ?
P H131a 2.3353(5) . . ?
P H131b 2.3339(5) . . ?
P H131c 2.3347(5) . . ?
P H16a 3.6077(7) . . ?
P H16c 3.8825(6) . . ?
P H26b 3.4214(6) . . ?
P H26c 3.7281(6) . . ?
P H27b 4.2709(7) . '4 745' ?
P H36c 3.5659(6) . . ?
C111 C113 2.409(3) . . ?
C111 C114 2.791(3) . . ?
C111 C115 2.416(3) . . ?
C111 C121 2.875(3) . . ?
C111 C122 3.637(3) . . ?
C111 C122 4.379(3) . '6 455' ?
C111 C123 4.007(3) . '6 455' ?
C111 C126 3.715(3) . . ?
C111 C131 2.834(3) . . ?
C111 C16 4.360(3) . . ?
C111 C24 4.241(3) . '4 745' ?
C111 C27 4.389(3) . '4 745' ?
C111 C36 4.092(3) . . ?
C111 H112 2.0365(18) . . ?
C111 H113 3.2815(18) . . ?
C111 H114 3.7578(18) . . ?
C111 H115 3.2826(18) . . ?
C111 H116 2.0411(18) . . ?
C111 H122 3.894(2) . '6 455' ?
C111 H122 3.6346(19) . . ?
C111 H123 3.1759(18) . '6 455' ?
C111 H126 3.7567(18) . . ?
C111 H131a 3.6887(18) . . ?
C111 H131b 2.9622(17) . . ?
C111 H131c 2.9648(18) . . ?
C111 H16a 3.5533(18) . . ?
C111 H24 3.4115(18) . '4 745' ?
C111 H27b 3.4944(18) . '4 745' ?
C111 H36c 3.3456(19) . . ?
C112 C114 2.406(3) . . ?
C112 C115 2.766(3) . . ?
C112 C116 2.393(3) . . ?
C112 C121 3.330(3) . . ?
C112 C122 4.212(3) . . ?
C112 C122 4.016(3) . '6 455' ?
C112 C123 3.940(3) . '6 455' ?
C112 C126 3.706(3) . . ?
C112 C131 3.290(3) . . ?
C112 C24 4.131(3) . '4 745' ?
C112 C25 4.312(3) . '4 745' ?
C112 C27 3.705(3) . '4 745' ?
C112 C33 3.918(3) . '6 455' ?
C112 C34 4.396(3) . '6 455' ?
C112 C36 3.591(3) . '6 455' ?
C112 H113 2.048(2) . . ?
C112 H114 3.286(2) . . ?
C112 H115 3.727(2) . . ?
C112 H116 3.260(2) . . ?
C112 H122 3.369(2) . '6 455' ?
C112 H123 3.230(2) . '6 455' ?
C112 H126 3.588(2) . . ?
C112 H131b 3.451(2) . . ?
C112 H131c 3.000(2) . . ?
C112 H24 3.449(2) . '4 745' ?
C112 H27b 2.766(2) . '4 745' ?
C112 H36a 2.955(2) . '6 455' ?
C112 H36c 3.567(2) . '6 455' ?
C113 C115 2.381(3) . . ?
C113 C116 2.761(3) . . ?
C113 C122 4.027(3) . '6 455' ?
C113 C123 3.811(3) . '6 455' ?
C113 N21 4.250(3) . '7 645' ?
C113 N22 3.821(3) . '7 645' ?
C113 C23 3.525(3) . '7 645' ?
C113 C24 4.035(3) . '4 745' ?
C113 C24 3.819(3) . '7 645' ?
C113 C25 4.261(3) . '7 645' ?
C113 C25 4.312(3) . '4 745' ?
C113 C26 3.748(3) . '7 645' ?
C113 C27 3.909(3) . '4 745' ?
C113 C36 3.678(3) . '6 455' ?
C113 H112 2.057(2) . . ?
C113 H114 2.056(2) . . ?
C113 H115 3.248(2) . . ?
C113 H116 3.721(2) . . ?
C113 H122 3.553(2) . '6 455' ?
C113 H123 3.114(2) . '6 455' ?
C113 H26a 3.830(2) . '7 645' ?
C113 H26b 3.337(2) . '7 645' ?
C113 H24 3.390(2) . '4 745' ?
C113 H27b 3.111(2) . '4 745' ?
C113 H36a 2.952(2) . '6 455' ?
C113 H36c 3.545(2) . '6 455' ?
C114 C116 2.402(3) . . ?
C114 C122 4.397(3) . '6 455' ?
C114 C123 3.749(3) . '6 455' ?
C114 N11 3.691(3) . '7 645' ?
C114 N12 3.624(3) . '7 645' ?
C114 C13 3.682(3) . '7 645' ?
C114 C14 3.800(3) . '7 645' ?
C114 C15 3.797(3) . '7 645' ?
C114 C16 4.312(3) . '7 645' ?
C114 N21 3.833(3) . '7 645' ?
C114 N22 3.611(3) . '7 645' ?
C114 C23 3.803(3) . '7 645' ?
C114 C24 4.052(3) . '4 745' ?
C114 C24 4.143(3) . '7 645' ?
C114 C25 4.154(3) . '7 645' ?
C114 C26 4.347(3) . '7 645' ?
C114 B 4.409(3) . '7 645' ?
C114 H112 3.278(2) . . ?
C114 H113 2.050(2) . . ?
C114 H115 2.028(2) . . ?
C114 H116 3.269(2) . . ?
C114 H123 2.936(2) . '6 455' ?
C114 H16c 3.860(2) . '7 645' ?
C114 H26b 3.915(2) . '7 645' ?
C114 H24 3.291(2) . '4 745' ?
C114 H27b 4.031(2) . '4 745' ?
C115 C123 3.791(3) . '6 455' ?
C115 N11 4.204(3) . '7 645' ?
C115 N12 4.211(3) . '7 645' ?
C115 C13 3.850(3) . '7 645' ?
C115 C14 3.607(3) . '7 645' ?
C115 C15 3.849(3) . '7 645' ?
C115 C16 4.409(3) . '7 645' ?
C115 C17 4.413(3) . '7 645' ?
C115 C24 4.170(3) . '4 745' ?
C115 C36 3.986(3) . . ?
C115 C37 3.677(3) . '5 756' ?
C115 H112 3.728(2) . . ?
C115 H113 3.261(2) . . ?
C115 H114 2.028(2) . . ?
C115 H116 2.054(2) . . ?
C115 H123 2.847(2) . '6 455' ?
C115 H16c 3.992(2) . '7 645' ?
C115 H14 3.735(2) . '7 645' ?
C115 H24 3.257(2) . '4 745' ?
C115 H36b 3.392(2) . . ?
C115 H36c 3.679(2) . . ?
C115 H37a 3.676(2) . '5 756' ?
C115 H37b 3.304(2) . '5 756' ?
C115 H37c 3.420(2) . '5 756' ?
C116 C121 3.972(3) . . ?
C116 C122 4.414(3) . . ?
C116 C123 3.915(3) . '6 455' ?
C116 C131 3.928(3) . . ?
C116 N12 4.292(2) . . ?
C116 C16 4.148(3) . . ?
C116 C24 4.267(3) . '4 745' ?
C116 N32 3.979(3) . . ?
C116 C33 4.059(3) . . ?
C116 C36 3.416(3) . . ?
C116 C37 3.631(3) . '5 756' ?
C116 H112 3.259(2) . . ?
C116 H113 3.733(2) . . ?
C116 H114 3.269(2) . . ?
C116 H115 2.052(2) . . ?
C116 H123 2.966(2) . '6 455' ?
C116 H131b 3.839(2) . . ?
C116 H16a 3.230(2) . . ?
C116 H24 3.321(2) . '4 745' ?
C116 H36b 3.103(2) . . ?
C116 H36c 2.935(2) . . ?
C116 H37a 3.952(2) . '5 756' ?
C116 H37b 3.289(2) . '5 756' ?
C116 H37c 3.133(2) . '5 756' ?
C121 C123 2.413(3) . . ?
C121 C124 2.790(3) . . ?
C121 C125 2.414(3) . . ?
C121 C131 2.877(3) . . ?
C121 N22 4.214(2) . . ?
C121 C23 4.381(2) . . ?
C121 C26 3.592(3) . . ?
C121 C27 4.029(3) . '4 745' ?
C121 H112 3.0811(19) . . ?
C121 H122 2.0575(19) . . ?
C121 H123 3.289(2) . . ?
C121 H124 3.7599(18) . . ?
C121 H125 3.2753(18) . . ?
C121 H126 2.0467(18) . . ?
C121 H131a 3.1247(18) . . ?
C121 H131b 3.7133(19) . . ?
C121 H131c 2.913(2) . . ?
C121 H26b 3.2977(18) . . ?
C121 H26c 3.0130(18) . . ?
C121 H27b 3.4064(18) . '4 745' ?
C121 H27c 3.8274(18) . '4 745' ?
C121 H36c 3.8003(18) . . ?
C122 C124 2.395(3) . . ?
C122 C125 2.755(3) . . ?
C122 C126 2.386(3) . . ?
C122 C131 4.163(3) . . ?
C122 N22 4.144(2) . . ?
C122 C23 4.284(3) . . ?
C122 C24 4.246(3) . '4 745' ?
C122 C25 4.263(3) . '4 745' ?
C122 C26 3.692(3) . . ?
C122 C27 4.034(3) . '4 745' ?
C122 N32 4.241(3) . . ?
C122 C36 4.083(3) . . ?
C122 H123 2.054(2) . . ?
C122 H124 3.268(2) . . ?
C122 H125 3.714(2) . . ?
C122 H126 3.262(2) . . ?
C122 H131b 3.761(2) . 6 ?
C122 H26b 3.755(2) . . ?
C122 H26c 2.885(2) . . ?
C122 H24 3.990(2) . '4 745' ?
C122 H27b 3.662(2) . '4 745' ?
C122 H27c 3.746(2) . '4 745' ?
C122 H36c 3.216(2) . . ?
C123 C125 2.378(3) . . ?
C123 C126 2.756(3) . . ?
C123 C16 3.985(3) . 6 ?
C123 C25 4.208(3) . '4 745' ?
C123 C26 4.214(3) . . ?
C123 C27 3.960(3) . '4 745' ?
C123 H122 2.044(2) . . ?
C123 H124 2.040(2) . . ?
C123 H125 3.245(2) . . ?
C123 H126 3.723(2) . . ?
C123 H131b 3.952(2) . 6 ?
C123 H16a 3.400(2) . 6 ?
C123 H16b 3.902(2) . 6 ?
C123 H16c 4.034(2) . 6 ?
C123 H17c 3.858(2) . '4 745' ?
C123 H26c 3.285(2) . . ?
C123 H27b 3.890(2) . '4 745' ?
C123 H27c 3.395(2) . '4 745' ?
C124 C124 3.876(3) . '5 755' ?
C124 C125 4.140(3) . '5 755' ?
C124 C126 2.392(3) . . ?
C124 C16 4.231(3) . 6 ?
C124 C17 4.240(3) . '4 745' ?
C124 C27 3.890(3) . '4 745' ?
C124 H122 3.269(2) . . ?
C124 H123 2.034(2) . . ?
C124 H124 3.203(2) . '5 755' ?
C124 H125 3.733(2) . '5 755' ?
C124 H125 2.026(2) . . ?
C124 H126 3.262(2) . . ?
C124 H16a 3.789(2) . 6 ?
C124 H16b 3.770(2) . '2 654' ?
C124 H16b 3.844(2) . 6 ?
C124 H17c 3.309(2) . '4 745' ?
C124 H26c 3.726(2) . . ?
C124 H27b 3.893(2) . '4 745' ?
C124 H27c 3.109(2) . '4 745' ?
C125 C16 4.183(3) . '2 654' ?
C125 C27 3.885(3) . '4 745' ?
C125 C34 4.078(3) . '6 455' ?
C125 C35 4.136(3) . '6 455' ?
C125 C37 3.888(3) . '6 455' ?
C125 H122 3.727(2) . . ?
C125 H123 3.245(3) . . ?
C125 H124 3.318(2) . '5 755' ?
C125 H124 2.042(3) . . ?
C125 H126 2.049(2) . . ?
C125 H16b 3.546(2) . '2 654' ?
C125 H26c 3.807(2) . . ?
C125 H27b 3.659(3) . '4 745' ?
C125 H27c 3.199(3) . '4 745' ?
C125 H34 3.780(3) . '6 455' ?
C125 H37a 3.517(3) . '6 455' ?
C125 H37c 3.579(2) . '6 455' ?
C126 C131 3.125(3) . . ?
C126 C26 4.019(3) . . ?
C126 C27 3.946(3) . '4 745' ?
C126 N31 4.376(3) . '6 455' ?
C126 C33 4.335(3) . '6 455' ?
C126 C34 3.681(3) . '6 455' ?
C126 C35 3.730(3) . '6 455' ?
C126 C37 3.875(3) . '6 455' ?
C126 H112 3.103(2) . . ?
C126 H122 3.270(2) . . ?
C126 H123 3.724(2) . . ?
C126 H124 3.273(2) . . ?
C126 H125 2.040(2) . . ?
C126 H131a 3.260(2) . . ?
C126 H131c 2.787(2) . . ?
C126 H26b 3.629(2) . . ?
C126 H26c 3.482(2) . . ?
C126 H27b 3.400(2) . '4 745' ?
C126 H27c 3.556(2) . '4 745' ?
C126 H34 3.656(2) . '6 455' ?
C126 H37a 3.450(2) . '6 455' ?
C126 H37c 3.873(2) . '6 455' ?
C131 N12 4.407(3) . . ?
C131 C16 3.952(3) . . ?
C131 N21 3.583(3) . '6 455' ?
C131 N22 3.595(3) . '6 455' ?
C131 C23 3.587(3) . '6 455' ?
C131 C24 3.604(3) . '6 455' ?
C131 C25 3.600(3) . '6 455' ?
C131 C26 4.302(3) . '6 455' ?
C131 C26 4.315(3) . . ?
C131 C27 4.308(3) . '6 455' ?
C131 N31 3.906(3) . '6 455' ?
C131 N32 3.884(3) . '6 455' ?
C131 C33 4.219(3) . '6 455' ?
C131 C35 4.291(3) . '6 455' ?
C131 B 4.335(3) . '6 455' ?
C131 H112 3.034(2) . . ?
C131 H122 3.828(2) . '6 455' ?
C131 H126 2.667(2) . . ?
C131 H16a 3.694(2) . . ?
C131 H16c 3.343(2) . . ?
C131 H26b 3.486(2) . . ?
C131 H26c 3.900(2) . '6 455' ?
C131 H24 4.026(2) . '6 455' ?
C131 H27a 3.961(2) . '6 455' ?
N11 C13 2.174(3) . . ?
N11 C14 2.206(3) . . ?
N11 C16 3.602(3) . . ?
N11 C17 2.504(3) . . ?
N11 N21 2.527(2) . . ?
N11 N22 3.039(2) . . ?
N11 C23 4.228(2) . . ?
N11 C25 3.657(2) . . ?
N11 C27 4.273(3) . . ?
N11 N31 2.521(2) . . ?
N11 N32 3.101(2) . . ?
N11 C33 4.246(2) . . ?
N11 C34 3.709(2) . '5 756' ?
N11 C35 3.587(2) . . ?
N11 C37 4.164(3) . . ?
N11 H114 2.8001(15) . '7 655' ?
N11 H115 3.8417(15) . '7 655' ?
N11 H16a 3.8831(16) . . ?
N11 H16c 4.0054(16) . . ?
N11 H14 3.1441(16) . . ?
N11 H17a 3.2656(15) . . ?
N11 H17b 2.7380(15) . . ?
N11 H17c 2.7821(15) . . ?
N11 H27c 3.9983(16) . . ?
N11 H34 3.0421(15) . '5 756' ?
N11 H37b 3.7884(16) . . ?
N11 H 2.0905(16) . . ?
N12 C14 2.239(2) . . ?
N12 C15 2.237(2) . . ?
N12 C16 2.464(3) . . ?
N12 C17 3.664(3) . . ?
N12 N21 3.123(2) . . ?
N12 N22 3.015(2) . . ?
N12 C23 4.244(2) . . ?
N12 C25 4.379(2) . . ?
N12 N31 2.983(2) . . ?
N12 N32 2.927(2) . . ?
N12 C33 4.075(2) . . ?
N12 C34 3.903(2) . '5 756' ?
N12 C35 4.402(2) . '5 756' ?
N12 C35 4.146(2) . . ?
N12 C37 4.267(3) . '5 756' ?
N12 B 2.528(3) . . ?
N12 H114 2.7118(15) . '7 655' ?
N12 H115 3.8913(16) . '7 655' ?
N12 H116 3.5112(15) . . ?
N12 H16a 2.6110(16) . . ?
N12 H16b 3.2135(16) . . ?
N12 H16c 2.8515(16) . . ?
N12 H14 3.1638(15) . . ?
N12 H17b 3.9893(15) . . ?
N12 H17c 3.9933(15) . . ?
N12 H34 3.1987(16) . '5 756' ?
N12 H37c 3.5043(15) . '5 756' ?
N12 H 3.3167(16) . . ?
C13 C15 2.214(3) . . ?
C13 C17 3.683(3) . . ?
C13 N21 4.290(3) . . ?
C13 N22 4.195(2) . . ?
C13 N31 4.191(3) . . ?
C13 N32 4.164(3) . . ?
C13 C34 3.962(3) . '5 756' ?
C13 C37 4.410(3) . '5 756' ?
C13 B 3.643(3) . . ?
C13 H114 2.975(2) . '7 655' ?
C13 H115 3.314(2) . '7 655' ?
C13 H116 3.988(2) . . ?
C13 H125 3.817(2) . '2 655' ?
C13 H16a 2.028(2) . . ?
C13 H16b 2.026(2) . . ?
C13 H16c 2.052(2) . . ?
C13 H14 2.107(2) . . ?
C13 H17a 3.999(2) . . ?
C13 H34 3.088(2) . '5 756' ?
C13 H37c 3.558(2) . '5 756' ?
C14 C16 2.607(3) . . ?
C14 C17 2.599(3) . . ?
C14 C27 3.983(3) . '3 456' ?
C14 C34 3.844(3) . '5 756' ?
C14 B 3.732(3) . . ?
C14 H114 3.231(2) . '7 655' ?
C14 H115 2.842(2) . '7 655' ?
C14 H16a 3.280(2) . . ?
C14 H16b 2.730(2) . . ?
C14 H16c 3.115(2) . . ?
C14 H17a 2.712(2) . . ?
C14 H17b 3.222(2) . . ?
C14 H17c 3.166(2) . . ?
C14 H27a 3.471(2) . '3 456' ?
C14 H27c 3.637(2) . '3 456' ?
C14 H34 2.891(2) . '5 756' ?
C14 H37a 3.826(2) . '3 456' ?
C15 C16 3.681(3) . . ?
C15 N21 3.616(2) . . ?
C15 N22 4.232(2) . . ?
C15 N31 3.691(2) . . ?
C15 N32 4.381(2) . . ?
C15 C33 4.383(3) . '5 756' ?
C15 C34 3.687(3) . '5 756' ?
C15 C36 4.353(3) . '5 756' ?
C15 B 2.644(3) . . ?
C15 H114 3.1191(19) . '7 655' ?
C15 H115 3.239(2) . '7 655' ?
C15 H16b 3.994(2) . . ?
C15 H14 2.111(2) . . ?
C15 H17a 2.0279(18) . . ?
C15 H17b 2.034(2) . . ?
C15 H17c 2.030(2) . . ?
C15 H36b 3.970(2) . '5 756' ?
C15 H34 2.8681(18) . '5 756' ?
C15 H 2.760(2) . . ?
C16 C23 4.401(3) . '6 455' ?
C16 C26 3.839(3) . '6 455' ?
C16 H114 3.775(2) . '7 655' ?
C16 H115 3.951(3) . '7 655' ?
C16 H116 3.731(3) . . ?
C16 H123 3.784(3) . '6 455' ?
C16 H125 3.394(2) . '2 655' ?
C16 H131b 3.218(2) . . ?
C16 H14 2.927(2) . . ?
C16 H26a 3.578(2) . '6 455' ?
C16 H26c 3.281(2) . '6 455' ?
C16 H34 4.006(2) . '5 756' ?
C16 H37c 3.625(2) . '5 756' ?
C17 N21 4.149(3) . . ?
C17 C26 3.975(3) . 8 ?
C17 N31 4.351(3) . . ?
C17 C34 4.267(3) . '5 756' ?
C17 C36 3.987(3) . '5 756' ?
C17 B 3.176(3) . . ?
C17 H114 4.030(2) . '7 655' ?
C17 H115 3.813(2) . '7 655' ?
C17 H124 3.579(2) . '4 755' ?
C17 H16b 3.712(2) . '3 556' ?
C17 H14 2.949(3) . . ?
C17 H26a 3.264(2) . 8 ?
C17 H26b 4.027(2) . 8 ?
C17 H27c 3.815(2) . . ?
C17 H36a 3.713(2) . '5 756' ?
C17 H36b 3.437(2) . '5 756' ?
C17 H34 3.609(2) . '5 756' ?
C17 H37b 3.954(2) . . ?
C17 H 2.795(2) . . ?
N21 C23 2.171(2) . . ?
N21 C24 2.205(2) . . ?
N21 C26 3.603(2) . . ?
N21 C27 2.500(3) . . ?
N21 N31 2.534(2) . . ?
N21 N32 3.068(2) . . ?
N21 C33 4.271(2) . . ?
N21 C35 3.692(2) . . ?
N21 C37 4.301(3) . . ?
N21 H113 3.8945(15) . '7 655' ?
N21 H114 3.0690(15) . '7 655' ?
N21 H131a 3.2645(15) . 6 ?
N21 H131b 3.5356(15) . 6 ?
N21 H131c 3.3362(15) . 6 ?
N21 H17c 3.8518(15) . . ?
N21 H26b 3.9166(15) . . ?
N21 H26c 3.9429(16) . . ?
N21 H24 3.1341(15) . . ?
N21 H27a 2.7576(15) . . ?
N21 H27b 3.2652(15) . . ?
N21 H27c 2.7882(15) . . ?
N21 H 2.0957(15) . . ?
N22 C24 2.238(2) . . ?
N22 C25 2.235(2) . . ?
N22 C26 2.464(2) . . ?
N22 C27 3.661(3) . . ?
N22 N31 3.072(2) . . ?
N22 N32 2.974(2) . . ?
N22 C33 4.220(2) . . ?
N22 C35 4.352(2) . . ?
N22 B 2.523(2) . . ?
N22 H113 3.2817(15) . '7 655' ?
N22 H114 2.8591(15) . '7 655' ?
N22 H122 3.7268(15) . . ?
N22 H131a 3.5630(16) . 6 ?
N22 H131b 3.2120(15) . 6 ?
N22 H131c 3.4003(15) . 6 ?
N22 H26a 3.2352(15) . . ?
N22 H26b 2.6699(15) . . ?
N22 H26c 2.7608(15) . . ?
N22 H24 3.1581(15) . . ?
N22 H27a 3.9834(15) . . ?
N22 H 3.3220(15) . . ?
C23 C25 2.217(3) . . ?
C23 C27 3.683(3) . . ?
C23 N31 4.255(2) . . ?
C23 N32 4.166(2) . . ?
C23 C36 4.203(2) . '4 755' ?
C23 B 3.636(3) . . ?
C23 H113 2.7455(17) . '7 655' ?
C23 H114 3.3343(18) . '7 655' ?
C23 H131a 3.4639(18) . 6 ?
C23 H131b 2.9992(17) . 6 ?
C23 H131c 3.7416(17) . 6 ?
C23 H16c 3.4891(18) . 6 ?
C23 H26a 2.0377(17) . . ?
C23 H26b 2.0396(18) . . ?
C23 H26c 2.0158(17) . . ?
C23 H24 2.1105(17) . . ?
C23 H27b 3.9953(17) . . ?
C23 H36a 3.7753(17) . '4 755' ?
C23 H36c 3.9851(17) . '4 755' ?
C24 C26 2.609(3) . . ?
C24 C27 2.599(3) . . ?
C24 C36 3.889(3) . '4 755' ?
C24 B 3.728(3) . . ?
C24 H113 3.1559(19) . '7 655' ?
C24 H114 3.795(2) . '7 655' ?
C24 H131a 3.1245(18) . 6 ?
C24 H131b 3.2482(18) . 6 ?
C24 H131c 3.9239(18) . 6 ?
C24 H16c 3.6607(19) . 6 ?
C24 H26a 2.7217(19) . . ?
C24 H26b 3.2523(19) . . ?
C24 H26c 3.1367(18) . . ?
C24 H27a 3.1812(19) . . ?
C24 H27b 2.7040(18) . . ?
C24 H27c 3.2230(19) . . ?
C24 H36a 3.7546(19) . '4 755' ?
C24 H36b 3.8883(19) . '4 755' ?
C24 H36c 3.3990(18) . '4 755' ?
C25 C26 3.685(3) . . ?
C25 N31 3.658(2) . . ?
C25 N32 4.291(2) . . ?
C25 B 2.634(3) . . ?
C25 H113 3.8463(19) . '7 655' ?
C25 H114 3.639(2) . '7 655' ?
C25 H131a 2.9907(18) . 6 ?
C25 H131b 3.5707(18) . 6 ?
C25 H131c 3.6761(18) . 6 ?
C25 H26a 3.999(2) . . ?
C25 H24 2.1061(18) . . ?
C25 H27a 2.0261(19) . . ?
C25 H27b 2.0276(18) . . ?
C25 H27c 2.0552(18) . . ?
C25 H 2.7596(18) . . ?
C26 C36 3.938(3) . '4 755' ?
C26 H113 2.818(2) . '7 655' ?
C26 H122 3.846(2) . . ?
C26 H131a 3.703(2) . . ?
C26 H131b 3.474(2) . 6 ?
C26 H16b 3.749(2) . 6 ?
C26 H16c 3.095(2) . 6 ?
C26 H17a 3.3775(19) . '8 554' ?
C26 H17b 3.6927(19) . '8 554' ?
C26 H24 2.934(2) . . ?
C26 H36a 3.375(2) . '4 755' ?
C26 H36b 3.766(2) . '4 755' ?
C27 N31 4.245(3) . . ?
C27 B 3.170(3) . . ?
C27 H112 3.528(2) . '4 755' ?
C27 H113 3.861(2) . '4 755' ?
C27 H131a 3.490(2) . 6 ?
C27 H14 3.191(2) . '3 556' ?
C27 H17c 3.888(2) . . ?
C27 H24 2.939(2) . . ?
C27 H 2.792(2) . . ?
N31 C33 2.168(2) . . ?
N31 C34 2.202(2) . . ?
N31 C34 3.906(2) . '5 756' ?
N31 C35 4.165(2) . '5 756' ?
N31 C36 3.608(2) . . ?
N31 C37 2.507(3) . . ?
N31 H126 3.4172(16) . 6 ?
N31 H131a 3.9485(15) . 6 ?
N31 H131c 3.1071(15) . 6 ?
N31 H27a 3.9385(15) . . ?
N31 H36c 3.8835(15) . . ?
N31 H34 3.8304(15) . '5 756' ?
N31 H34 3.1326(15) . . ?
N31 H37a 2.8097(15) . . ?
N31 H37b 2.7476(15) . . ?
N31 H37c 3.2637(15) . . ?
N31 H 2.0951(14) . . ?
N32 C34 4.307(2) . '5 756' ?
N32 C34 2.242(2) . . ?
N32 C35 4.200(2) . '5 756' ?
N32 C35 2.237(2) . . ?
N32 C36 2.477(2) . . ?
N32 C37 4.054(3) . '5 756' ?
N32 C37 3.666(3) . . ?
N32 B 2.550(2) . . ?
N32 H112 3.7345(15) . 6 ?
N32 H116 3.1675(15) . . ?
N32 H122 3.3694(15) . . ?
N32 H126 3.8091(16) . 6 ?
N32 H131b 3.9739(15) . 6 ?
N32 H131c 3.0451(15) . 6 ?
N32 H36a 3.1478(15) . . ?
N32 H36b 3.0049(14) . . ?
N32 H36c 2.5758(14) . . ?
N32 H34 3.1695(15) . . ?
N32 H37b 3.6979(15) . '5 756' ?
N32 H37b 3.9969(15) . . ?
N32 H37c 3.7812(15) . '5 756' ?
N32 H 3.3396(14) . . ?
C33 C35 2.210(3) . . ?
C33 C35 3.981(3) . '5 756' ?
C33 C37 3.805(3) . '5 756' ?
C33 C37 3.672(3) . . ?
C33 B 3.646(3) . . ?
C33 H112 3.0811(18) . 6 ?
C33 H116 3.3246(19) . . ?
C33 H122 3.622(2) . . ?
C33 H126 3.5249(19) . 6 ?
C33 H131c 3.2893(18) . 6 ?
C33 H17b 3.8894(18) . '5 756' ?
C33 H36a 2.0287(18) . . ?
C33 H36b 2.0282(18) . . ?
C33 H36c 2.0468(18) . . ?
C33 H34 2.1243(18) . . ?
C33 H37b 3.1998(18) . '5 756' ?
C33 H37c 3.8305(19) . '5 756' ?
C33 H37c 3.9759(19) . . ?
C34 C34 4.157(3) . '5 756' ?
C34 C35 3.802(3) . '5 756' ?
C34 C36 2.596(3) . . ?
C34 C37 2.580(3) . . ?
C34 C37 4.113(3) . '5 756' ?
C34 B 4.302(3) . '5 756' ?
C34 B 3.719(3) . . ?
C34 H112 3.446(2) . 6 ?
C34 H125 3.707(2) . 6 ?
C34 H126 2.935(2) . 6 ?
C34 H131c 3.541(2) . 6 ?
C34 H17b 3.883(2) . '5 756' ?
C34 H36a 2.7878(19) . . ?
C34 H36b 2.930(2) . . ?
C34 H36c 3.344(2) . . ?
C34 H37a 3.150(2) . . ?
C34 H37b 3.607(2) . '5 756' ?
C34 H37b 3.2157(19) . . ?
C34 H37c 2.680(2) . . ?
C34 H 4.026(2) . . ?
C35 C35 3.926(3) . '5 756' ?
C35 C36 3.674(3) . . ?
C35 B 2.618(3) . . ?
C35 H125 3.6888(19) . 6 ?
C35 H126 2.8687(18) . 6 ?
C35 H131c 3.4284(18) . 6 ?
C35 H36a 3.9990(19) . . ?
C35 H34 2.0933(19) . . ?
C35 H37a 2.0371(18) . . ?
C35 H37b 2.0367(18) . . ?
C35 H37c 2.0220(18) . . ?
C35 H 2.731(2) . . ?
C36 C37 3.993(3) . '5 756' ?
C36 H112 2.980(2) . 6 ?
C36 H113 3.138(2) . 6 ?
C36 H115 3.983(2) . . ?
C36 H116 2.980(2) . . ?
C36 H122 3.231(2) . . ?
C36 H17b 3.251(2) . '5 756' ?
C36 H26a 3.1692(18) . '4 745' ?
C36 H24 3.298(2) . '4 745' ?
C36 H34 2.930(2) . . ?
C36 H37b 3.164(2) . '5 756' ?
C37 B 3.149(3) . . ?
C37 H115 3.058(2) . '5 756' ?
C37 H116 2.962(2) . '5 756' ?
C37 H125 3.238(2) . 6 ?
C37 H126 3.204(2) . 6 ?
C37 H16a 3.955(2) . '5 756' ?
C37 H14 3.808(2) . '3 556' ?
C37 H17b 3.959(2) . . ?
C37 H36b 3.342(2) . '5 756' ?
C37 H34 2.901(2) . . ?
C37 H 2.755(2) . . ?
B H114 3.532(2) . '7 655' ?
B H131c 3.790(2) . 6 ?
B H17b 3.068(2) . . ?
B H17c 3.191(2) . . ?
B H27a 3.139(2) . . ?
B H27c 3.142(2) . . ?
B H34 3.925(2) . '5 756' ?
B H37a 3.204(2) . . ?
B H37b 3.032(2) . . ?
H112 H113 2.3582(3) . . ?
H112 H122 3.3794(4) . '6 455' ?
H112 H126 2.8410(3) . . ?
H112 H131b 3.3549(5) . . ?
H112 H131c 2.4999(4) . . ?
H112 H27b 2.5892(3) . '4 745' ?
H112 H36a 2.3906(2) . '6 455' ?
H112 H36c 3.1391(4) . '6 455' ?
H112 H34 3.5881(6) . '6 455' ?
H113 H114 2.3725(4) . . ?
H113 H26a 2.8584(3) . '7 645' ?
H113 H26b 2.4814(3) . '7 645' ?
H113 H24 3.4147(5) . '7 645' ?
H113 H27b 3.1647(3) . '4 745' ?
H113 H36a 2.3593(3) . '6 455' ?
H113 H36c 3.0866(3) . '6 455' ?
H114 H115 2.3182(2) . . ?
H114 H123 3.4197(5) . '6 455' ?
H114 H16c 3.4696(4) . '7 645' ?
H115 H116 2.3611(3) . . ?
H115 H123 3.3058(3) . '6 455' ?
H115 H14 2.8362(4) . '7 645' ?
H115 H36b 3.2204(4) . . ?
H115 H37a 2.9146(4) . '5 756' ?
H115 H37b 2.6854(3) . '5 756' ?
H115 H37c 3.0080(4) . '5 756' ?
H116 H123 3.4562(5) . '6 455' ?
H116 H16a 2.8712(3) . . ?
H116 H36b 2.7082(3) . . ?
H116 H36c 2.6573(3) . . ?
H116 H37a 3.4671(6) . '5 756' ?
H116 H37b 2.6611(4) . '5 756' ?
H116 H37c 2.4140(4) . '5 756' ?
H122 H123 2.3545(3) . . ?
H122 H131b 3.2796(3) . 6 ?
H122 H131c 3.5143(3) . 6 ?
H122 H26c 3.1027(4) . . ?
H122 H36a 3.4785(4) . . ?
H122 H36c 2.4365(3) . . ?
H123 H124 2.3277(4) . . ?
H123 H16a 3.0230(3) . 6 ?
H124 H124 2.7153(3) . '5 755' ?
H124 H125 2.9528(3) . '5 755' ?
H124 H125 2.3439(3) . . ?
H124 H16b 3.3490(4) . '2 654' ?
H124 H17c 2.7135(4) . '4 745' ?
H124 H27c 3.4160(3) . '4 745' ?
H125 H126 2.3429(3) . . ?
H125 H16a 3.1934(5) . '2 654' ?
H125 H16b 2.8837(4) . '2 654' ?
H125 H27c 3.5300(5) . '4 745' ?
H125 H34 3.3414(4) . '6 455' ?
H125 H37a 2.9913(3) . '6 455' ?
H125 H37c 2.7731(3) . '6 455' ?
H126 H131a 2.8087(3) . . ?
H126 H131b 3.5515(5) . . ?
H126 H131c 2.1174(2) . . ?
H126 H34 3.1143(3) . '6 455' ?
H126 H37a 2.8452(4) . '6 455' ?
H126 H37c 3.3730(6) . '6 455' ?
H131a H131b 1.55137(16) . . ?
H131a H131c 1.5512(2) . . ?
H131a H16c 3.5256(6) . . ?
H131a H26b 2.7970(3) . . ?
H131a H24 3.4780(4) . '6 455' ?
H131a H27a 3.1259(4) . '6 455' ?
H131b H131c 1.5512(2) . . ?
H131b H16a 3.0054(5) . . ?
H131b H16c 2.5646(4) . . ?
H131b H26c 2.9947(3) . '6 455' ?
H16a H16b 1.55161(15) . . ?
H16a H16c 1.5514(2) . . ?
H16a H26c 3.4783(4) . '6 455' ?
H16a H37c 3.0066(3) . '5 756' ?
H16b H16c 1.5513(3) . . ?
H16b H14 2.7407(3) . . ?
H16b H17b 3.4103(4) . '3 456' ?
H16b H17c 3.2902(3) . '3 456' ?
H16b H26a 3.3872(3) . '6 455' ?
H16b H26c 3.2075(4) . '6 455' ?
H16c H14 3.4034(4) . . ?
H16c H26a 2.8806(3) . '6 455' ?
H16c H26c 2.6409(3) . '6 455' ?
H16c H24 3.4795(4) . '6 455' ?
H14 H17a 2.7375(3) . . ?
H14 H17b 3.6301(5) . . ?
H14 H17c 3.5416(4) . . ?
H14 H27a 2.6692(5) . '3 456' ?
H14 H27b 3.6180(6) . '3 456' ?
H14 H27c 2.8468(4) . '3 456' ?
H14 H34 3.3190(4) . '5 756' ?
H14 H37a 3.1533(5) . '3 456' ?
H14 H37b 3.5391(5) . '3 456' ?
H14 H 3.3507(3) . '3 456' ?
H17a H17b 1.55136(16) . . ?
H17a H17c 1.55127(19) . . ?
H17a H26a 2.8168(4) . 8 ?
H17a H26b 3.2713(6) . 8 ?
H17a H26c 3.5065(5) . 8 ?
H17a H27a 3.3387(4) . '3 456' ?
H17a H36a 3.5573(4) . '5 756' ?
H17a H36b 3.6348(4) . '5 756' ?
H17a H37a 3.4162(4) . '3 456' ?
H17b H17c 1.55143(18) . . ?
H17b H26a 2.8436(5) . 8 ?
H17b H36a 3.1407(4) . '5 756' ?
H17b H36b 2.5828(3) . '5 756' ?
H17b H34 3.4122(4) . '5 756' ?
H17b H37b 3.1235(4) . . ?
H17b H 2.4948(3) . . ?
H17c H27c 3.0708(3) . . ?
H17c H 2.7360(3) . . ?
H26a H26b 1.55118(15) . . ?
H26a H26c 1.5514(2) . . ?
H26a H24 2.7233(3) . . ?
H26a H36a 2.7028(4) . '4 755' ?
H26a H36b 2.8821(4) . '4 755' ?
H26a H36c 3.4138(5) . '4 755' ?
H26b H26c 1.55138(16) . . ?
H26b H27a 3.5895(4) . '6 455' ?
H26b H36a 3.4067(5) . '4 755' ?
H26c H24 3.4740(4) . . ?
H24 H27a 3.5617(5) . . ?
H24 H27b 2.7161(4) . . ?
H24 H27c 3.5993(6) . . ?
H24 H36a 3.3803(3) . '4 755' ?
H24 H36b 3.2045(4) . '4 755' ?
H24 H36c 2.7665(3) . '4 755' ?
H27a H27b 1.5513(2) . . ?
H27a H27c 1.55143(16) . . ?
H27a H37a 3.3133(4) . . ?
H27a H 2.6410(3) . . ?
H27b H27c 1.5513(2) . . ?
H27b H36a 3.6379(5) . '7 755' ?
H27c H 2.6071(3) . . ?
H36a H36b 1.55139(18) . . ?
H36a H36c 1.55131(15) . . ?
H36a H34 2.8750(4) . . ?
H36b H36c 1.5513(2) . . ?
H36b H34 3.1324(3) . . ?
H36b H37b 2.4375(3) . '5 756' ?
H36b H37c 3.5451(3) . '5 756' ?
H36c H37b 3.6285(6) . '5 756' ?
H34 H37a 3.4873(5) . . ?
H34 H37b 3.5962(5) . . ?
H34 H37c 2.6698(3) . . ?
H37a H37b 1.55127(17) . . ?
H37a H37c 1.55134(19) . . ?
H37a H 2.6781(3) . . ?
H37b H37c 1.55150(18) . . ?
H37b H 2.4933(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
? ? ? ? ? ? ? ? ? ?
