#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/14/7011468.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_7011468
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            'C24 H40 B Cu N9 P'
_chemical_formula_weight         559.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             01-02-05
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 101.3770(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.2098(5)
_cell_length_b                   14.5388(7)
_cell_length_c                   21.0453(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    153
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      1.8
_cell_volume                     2762.6(2)
_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  .028
_diffrn_reflns_av_sigmaI/netI    .06
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            55604
_diffrn_reflns_theta_max         37.53
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .879
_exptl_absorpt_correction_T_max  .832
_exptl_absorpt_correction_T_min  .736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .11
_refine_diff_density_max         .492
_refine_diff_density_min         -.577
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     485
_refine_ls_number_reflns         10960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .027
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .032
_refine_ls_wR_factor_ref         .03
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         11.856
_reflns_Friedel_coverage         0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              -36
_reflns_number_gt                10960
_reflns_number_total             14503
_reflns_threshold_expression     'F    >  4.00 sig(F   )'
_cod_data_source_file            b200200k.txt
_cod_data_source_block           cpdar1
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C24 H40 B1 Cu1 N9 P1'
_cod_database_code               7011468
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-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 .820449(13) 1.012938(8) .252858(5) .01506(4) Uani ? ? 1.00000 ? ?
P .87042(2) 1.015053(16) .155755(10) .01271(8) Uani ? ? 1.00000 ? ?
C111 .73067(10) .96231(6) .08912(4) .0147(3) Uani ? ? 1.00000 ? ?
C112 .79108(11) .92487(7) .03086(5) .0182(4) Uani ? ? 1.00000 ? ?
C113 .66837(11) .88331(7) -.02091(5) .0202(4) Uani ? ? 1.00000 ? ?
C114 .58525(11) .80859(7) .00796(5) .0209(4) Uani ? ? 1.00000 ? ?
C115 .51887(11) .84753(7) .06344(5) .0195(4) Uani ? ? 1.00000 ? ?
C116 .64051(10) .88796(7) .11631(4) .0172(4) Uani ? ? 1.00000 ? ?
C121 .89359(10) 1.13512(6) .12903(4) .0158(3) Uani ? ? 1.00000 ? ?
C122 .91180(13) 1.14729(7) .05883(5) .0225(4) Uani ? ? 1.00000 ? ?
C123 .93806(14) 1.24819(8) .04366(6) .0267(5) Uani ? ? 1.00000 ? ?
C124 .81284(14) 1.30906(8) .05673(6) .0276(5) Uani ? ? 1.00000 ? ?
C125 .79006(16) 1.29714(8) .12613(6) .0316(5) Uani ? ? 1.00000 ? ?
C126 .76741(13) 1.19622(7) .14291(5) .0239(4) Uani ? ? 1.00000 ? ?
C131 1.04605(10) .95671(6) .14997(4) .0154(3) Uani ? ? 1.00000 ? ?
C132 1.04052(11) .85529(7) .17019(5) .0204(4) Uani ? ? 1.00000 ? ?
C133 1.18257(11) .80443(7) .16367(6) .0238(4) Uani ? ? 1.00000 ? ?
C134 1.31883(11) .85120(7) .20301(5) .0230(4) Uani ? ? 1.00000 ? ?
C135 1.32348(11) .95252(7) .18510(6) .0247(4) Uani ? ? 1.00000 ? ?
C136 1.18159(11) 1.00324(7) .19171(6) .0226(4) Uani ? ? 1.00000 ? ?
B .76289(11) 1.01435(8) .39433(5) .0168(4) Uani ? ? 1.00000 ? ?
N11 .64530(9) 1.07408(5) .35065(4) .0166(3) Uani ? ? 1.00000 ? ?
N12 .64858(8) 1.08689(5) .28623(4) .0157(3) Uani ? ? 1.00000 ? ?
C13 .52574(10) 1.13402(6) .26398(5) .0181(4) Uani ? ? 1.00000 ? ?
N14 .44211(10) 1.15191(6) .30890(5) .0224(4) Uani ? ? 1.00000 ? ?
C15 .52084(11) 1.11308(7) .36183(5) .0210(4) Uani ? ? 1.00000 ? ?
N21 .74747(9) .91599(5) .36629(4) .0171(3) Uani ? ? 1.00000 ? ?
N22 .76786(9) .89798(5) .30461(4) .0180(3) Uani ? ? 1.00000 ? ?
C23 .72706(12) .81089(7) .29506(5) .0229(4) Uani ? ? 1.00000 ? ?
N24 .68124(12) .77104(6) .34591(5) .0294(4) Uani ? ? 1.00000 ? ?
C25 .69524(12) .83931(7) .38869(5) .0239(4) Uani ? ? 1.00000 ? ?
N31 .91900(9) 1.05174(5) .39238(4) .0164(3) Uani ? ? 1.00000 ? ?
N32 .96968(9) 1.05970(6) .33545(4) .0176(3) Uani ? ? 1.00000 ? ?
C33 1.10291(11) 1.09671(7) .35361(5) .0219(4) Uani ? ? 1.00000 ? ?
N34 1.14341(10) 1.11314(7) .41812(5) .0259(4) Uani ? ? 1.00000 ? ?
C35 1.02538(11) 1.08433(7) .43991(5) .0211(4) Uani ? ? 1.00000 ? ?
H111 .6612(13) 1.0142(8) .0748(6) .015(3) Uiso ? ? 1.00000 ? ?
H112a .8631(15) .8757(9) .0437(6) .024(3) Uiso ? ? 1.00000 ? ?
H112b .8438(15) .9731(9) .0129(6) .023(3) Uiso ? ? 1.00000 ? ?
H113a .7108(14) .8575(9) -.0565(6) .023(3) Uiso ? ? 1.00000 ? ?
H113b .5969(14) .9311(9) -.0383(6) .021(3) Uiso ? ? 1.00000 ? ?
H114a .6510(15) .7606(10) .0243(7) .027(3) Uiso ? ? 1.00000 ? ?
H114b .5071(15) .7823(9) -.0240(7) .024(3) Uiso ? ? 1.00000 ? ?
H115a .4623(14) .8002(9) .0819(6) .024(3) Uiso ? ? 1.00000 ? ?
H115b .4448(14) .8963(9) .0463(6) .020(3) Uiso ? ? 1.00000 ? ?
H116a .5952(13) .9131(8) .1518(6) .018(3) Uiso ? ? 1.00000 ? ?
H116b .7068(14) .8360(9) .1354(6) .022(3) Uiso ? ? 1.00000 ? ?
H121 .9850(14) 1.1556(9) .1557(6) .021(3) Uiso ? ? 1.00000 ? ?
H122a .8204(16) 1.1275(10) .0283(7) .032(4) Uiso ? ? 1.00000 ? ?
H122b .9962(16) 1.1114(10) .0517(7) .029(4) Uiso ? ? 1.00000 ? ?
H123a .9497(17) 1.2545(11) -.0010(7) .037(4) Uiso ? ? 1.00000 ? ?
H123b 1.0298(16) 1.2664(10) .0709(7) .027(4) Uiso ? ? 1.00000 ? ?
H124a .7205(16) 1.2917(10) .0251(7) .033(4) Uiso ? ? 1.00000 ? ?
H124b .8326(16) 1.3735(10) .0488(7) .031(4) Uiso ? ? 1.00000 ? ?
H125a .7056(18) 1.3356(12) .1338(8) .045(4) Uiso ? ? 1.00000 ? ?
H125b .8787(17) 1.3198(11) .1546(7) .038(4) Uiso ? ? 1.00000 ? ?
H126a .7619(16) 1.1901(10) .1888(7) .033(4) Uiso ? ? 1.00000 ? ?
H126b .6692(16) 1.1733(10) .1157(7) .031(4) Uiso ? ? 1.00000 ? ?
H131 1.0591(15) .9587(9) .1040(7) .025(3) Uiso ? ? 1.00000 ? ?
H132a .9542(15) .8241(9) .1443(7) .027(3) Uiso ? ? 1.00000 ? ?
H132b 1.0281(14) .8538(9) .2155(6) .024(3) Uiso ? ? 1.00000 ? ?
H133a 1.1917(15) .8031(9) .1163(7) .026(3) Uiso ? ? 1.00000 ? ?
H133b 1.1773(16) .7428(10) .1772(7) .032(4) Uiso ? ? 1.00000 ? ?
H134a 1.4122(16) .8210(10) .1981(7) .029(4) Uiso ? ? 1.00000 ? ?
H134b 1.3185(15) .8469(10) .2484(7) .029(4) Uiso ? ? 1.00000 ? ?
H135a 1.3365(15) .9565(10) .1392(7) .027(3) Uiso ? ? 1.00000 ? ?
H135b 1.4086(18) .9807(11) .2128(8) .041(4) Uiso ? ? 1.00000 ? ?
H136a 1.1692(16) 1.0034(10) .2369(7) .033(4) Uiso ? ? 1.00000 ? ?
H136b 1.1873(16) 1.0660(10) .1799(7) .032(4) Uiso ? ? 1.00000 ? ?
H13 .5004(14) 1.1545(9) .2205(6) .020(3) Uiso ? ? 1.00000 ? ?
H15 .4959(14) 1.1114(9) .4041(6) .024(3) Uiso ? ? 1.00000 ? ?
H23 .7279(15) .7805(10) .2566(7) .028(3) Uiso ? ? 1.00000 ? ?
H25 .6763(14) .8382(9) .4313(6) .023(3) Uiso ? ? 1.00000 ? ?
H33 1.1635(16) 1.1078(10) .3257(7) .029(4) Uiso ? ? 1.00000 ? ?
H35 1.0151(14) 1.0851(9) .4834(6) .022(3) Uiso ? ? 1.00000 ? ?
H .7440(14) 1.0139(8) .4436(6) .019(3) 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 96 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 160 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 36 .004 .003 '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'
P ? 0 4 .09 .095 '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'
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 . . . 127.29(2) ?
P Cu N22 . . . 127.52(2) ?
P Cu N32 . . . 123.02(3) ?
N12 Cu N22 . . . 88.20(3) ?
N12 Cu N32 . . . 88.37(3) ?
N22 Cu N32 . . . 90.49(3) ?
Cu P C111 . . . 117.09(3) ?
Cu P C121 . . . 110.77(3) ?
Cu P C131 . . . 113.80(3) ?
C111 P C121 . . . 105.14(4) ?
C111 P C131 . . . 104.11(4) ?
C121 P C131 . . . 104.85(4) ?
P C111 C112 . . . 115.98(6) ?
P C111 C116 . . . 110.54(6) ?
P C111 H111 . . . 102.9(7) ?
C112 C111 C116 . . . 110.68(7) ?
C112 C111 H111 . . . 109.7(8) ?
C116 C111 H111 . . . 106.4(7) ?
C111 C112 C113 . . . 111.95(8) ?
C111 C112 H112a . . . 111.7(8) ?
C111 C112 H112b . . . 109.9(8) ?
C113 C112 H112a . . . 105.9(7) ?
C113 C112 H112b . . . 111.4(7) ?
H112a C112 H112b . . . 105.8(12) ?
C112 C113 C114 . . . 110.87(8) ?
C112 C113 H113a . . . 110.1(7) ?
C112 C113 H113b . . . 109.5(7) ?
C114 C113 H113a . . . 109.7(8) ?
C114 C113 H113b . . . 107.6(8) ?
H113a C113 H113b . . . 109.0(11) ?
C113 C114 C115 . . . 110.40(8) ?
C113 C114 H114a . . . 109.6(9) ?
C113 C114 H114b . . . 111.8(8) ?
C115 C114 H114a . . . 108.7(9) ?
C115 C114 H114b . . . 108.9(9) ?
H114a C114 H114b . . . 107.4(11) ?
C114 C115 C116 . . . 110.57(8) ?
C114 C115 H115a . . . 111.4(8) ?
C114 C115 H115b . . . 109.5(8) ?
C116 C115 H115a . . . 110.4(7) ?
C116 C115 H115b . . . 109.8(7) ?
H115a C115 H115b . . . 105.1(11) ?
C111 C116 C115 . . . 111.72(8) ?
C111 C116 H116a . . . 111.0(7) ?
C111 C116 H116b . . . 110.3(8) ?
C115 C116 H116a . . . 109.3(7) ?
C115 C116 H116b . . . 107.6(7) ?
H116a C116 H116b . . . 106.8(10) ?
P C121 C122 . . . 116.22(7) ?
P C121 C126 . . . 110.44(7) ?
P C121 H121 . . . 104.7(8) ?
C122 C121 C126 . . . 110.37(8) ?
C122 C121 H121 . . . 106.2(8) ?
C126 C121 H121 . . . 108.5(8) ?
C121 C122 C123 . . . 111.36(9) ?
C121 C122 H122a . . . 110.5(9) ?
C121 C122 H122b . . . 109.3(8) ?
C123 C122 H122a . . . 106.9(8) ?
C123 C122 H122b . . . 108.5(9) ?
H122a C122 H122b . . . 110.2(12) ?
C122 C123 C124 . . . 111.29(11) ?
C122 C123 H123a . . . 110.2(9) ?
C122 C123 H123b . . . 107.3(8) ?
C124 C123 H123a . . . 110.6(9) ?
C124 C123 H123b . . . 109.9(9) ?
H123a C123 H123b . . . 107.4(13) ?
C123 C124 C125 . . . 111.06(10) ?
C123 C124 H124a . . . 107.9(9) ?
C123 C124 H124b . . . 110.8(9) ?
C125 C124 H124a . . . 110.4(9) ?
C125 C124 H124b . . . 109.7(9) ?
H124a C124 H124b . . . 106.9(11) ?
C124 C125 C126 . . . 112.32(10) ?
C124 C125 H125a . . . 110.5(9) ?
C124 C125 H125b . . . 107.1(10) ?
C126 C125 H125a . . . 110.7(10) ?
C126 C125 H125b . . . 108.6(9) ?
H125a C125 H125b . . . 107.4(13) ?
C121 C126 C125 . . . 111.55(10) ?
C121 C126 H126a . . . 108.8(9) ?
C121 C126 H126b . . . 108.9(8) ?
C125 C126 H126a . . . 110.4(9) ?
C125 C126 H126b . . . 109.2(8) ?
H126a C126 H126b . . . 107.9(12) ?
P C131 C132 . . . 110.11(7) ?
P C131 C136 . . . 112.52(7) ?
P C131 H131 . . . 108.9(8) ?
C132 C131 C136 . . . 109.38(7) ?
C132 C131 H131 . . . 108.2(8) ?
C136 C131 H131 . . . 107.5(8) ?
C131 C132 C133 . . . 111.24(9) ?
C131 C132 H132a . . . 110.9(8) ?
C131 C132 H132b . . . 107.9(8) ?
C133 C132 H132a . . . 109.9(8) ?
C133 C132 H132b . . . 109.9(8) ?
H132a C132 H132b . . . 106.9(11) ?
C132 C133 C134 . . . 111.27(9) ?
C132 C133 H133a . . . 109.5(7) ?
C132 C133 H133b . . . 109.6(9) ?
C134 C133 H133a . . . 108.8(7) ?
C134 C133 H133b . . . 110.2(8) ?
H133a C133 H133b . . . 107.3(12) ?
C133 C134 C135 . . . 110.98(8) ?
C133 C134 H134a . . . 112.7(8) ?
C133 C134 H134b . . . 110.4(8) ?
C135 C134 H134a . . . 109.6(8) ?
C135 C134 H134b . . . 108.4(9) ?
H134a C134 H134b . . . 104.5(11) ?
C134 C135 C136 . . . 112.17(9) ?
C134 C135 H135a . . . 108.1(8) ?
C134 C135 H135b . . . 108.6(9) ?
C136 C135 H135a . . . 109.1(8) ?
C136 C135 H135b . . . 110.1(10) ?
H135a C135 H135b . . . 108.7(13) ?
C131 C136 C135 . . . 110.38(9) ?
C131 C136 H136a . . . 108.6(8) ?
C131 C136 H136b . . . 110.7(8) ?
C135 C136 H136a . . . 110.8(8) ?
C135 C136 H136b . . . 110.3(9) ?
H136a C136 H136b . . . 105.9(12) ?
N11 B N21 . . . 107.04(7) ?
N11 B N31 . . . 109.49(8) ?
N11 B H . . . 110.3(6) ?
N21 B N31 . . . 109.38(8) ?
N21 B H . . . 109.9(6) ?
N31 B H . . . 110.7(6) ?
B N11 N12 . . . 120.97(8) ?
B N11 C15 . . . 131.12(9) ?
N12 N11 C15 . . . 107.56(8) ?
Cu N12 N11 . . . 114.62(5) ?
Cu N12 C13 . . . 140.99(7) ?
N11 N12 C13 . . . 103.59(8) ?
N12 C13 N14 . . . 114.50(9) ?
N12 C13 H13 . . . 122.3(8) ?
N14 C13 H13 . . . 123.2(8) ?
C13 N14 C15 . . . 102.22(8) ?
N11 C15 N14 . . . 112.11(10) ?
N11 C15 H15 . . . 121.3(8) ?
N14 C15 H15 . . . 126.6(8) ?
B N21 N22 . . . 121.26(8) ?
B N21 C25 . . . 130.60(9) ?
N22 N21 C25 . . . 107.47(8) ?
Cu N22 N21 . . . 115.25(6) ?
Cu N22 C23 . . . 140.22(7) ?
N21 N22 C23 . . . 103.76(8) ?
N22 C23 N24 . . . 114.34(9) ?
N22 C23 H23 . . . 122.6(9) ?
N24 C23 H23 . . . 123.0(9) ?
C23 N24 C25 . . . 102.23(9) ?
N21 C25 N24 . . . 112.19(10) ?
N21 C25 H25 . . . 119.6(8) ?
N24 C25 H25 . . . 128.1(8) ?
B N31 N32 . . . 122.06(7) ?
B N31 C35 . . . 130.64(8) ?
N32 N31 C35 . . . 107.27(8) ?
Cu N32 N31 . . . 114.47(6) ?
Cu N32 C33 . . . 141.81(8) ?
N31 N32 C33 . . . 103.72(8) ?
N32 C33 N34 . . . 114.61(10) ?
N32 C33 H33 . . . 122.8(8) ?
N34 C33 H33 . . . 122.6(8) ?
C33 N34 C35 . . . 102.00(9) ?
N31 C35 N34 . . . 112.41(9) ?
N31 C35 H35 . . . 122.2(8) ?
N34 C35 H35 . . . 125.4(8) ?
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 . . 2.1817(3) ?
Cu N12 . . 2.1433(8) ?
Cu N22 . . 2.1029(8) ?
Cu N32 . . 2.1047(7) ?
P C111 . . 1.8706(8) ?
P C121 . . 1.8592(9) ?
P C131 . . 1.8515(9) ?
C111 C112 . . 1.5422(14) ?
C111 C116 . . 1.5404(14) ?
C111 H111 . . .997(12) ?
C112 C113 . . 1.5308(13) ?
C112 H112a . . .976(13) ?
C112 H112b . . .971(14) ?
C113 C114 . . 1.5228(15) ?
C113 H113a . . .986(14) ?
C113 H113b . . .978(13) ?
C114 C115 . . 1.5294(16) ?
C114 H114a . . .942(14) ?
C114 H114b . . .962(12) ?
C115 C116 . . 1.5319(13) ?
C115 H115a . . .988(14) ?
C115 H115b . . 1.000(12) ?
C116 H116a . . .994(13) ?
C116 H116b . . 1.004(13) ?
C121 C122 . . 1.5296(15) ?
C121 C126 . . 1.5359(15) ?
C121 H121 . . .962(12) ?
C122 C123 . . 1.5308(15) ?
C122 H122a . . .995(14) ?
C122 H122b . . .973(15) ?
C123 C124 . . 1.5212(18) ?
C123 H123a . . .972(16) ?
C123 H123b . . .960(13) ?
C124 C125 . . 1.5259(19) ?
C124 H124a . . 1.003(14) ?
C124 H124b . . .975(15) ?
C125 C126 . . 1.5329(16) ?
C125 H125a . . .996(17) ?
C125 H125b . . .970(15) ?
C126 H126a . . .982(15) ?
C126 H126b . . 1.026(13) ?
C131 C132 . . 1.5383(13) ?
C131 C136 . . 1.5346(13) ?
C131 H131 . . .998(14) ?
C132 C133 . . 1.5324(15) ?
C132 H132a . . .981(13) ?
C132 H132b . . .983(14) ?
C133 C134 . . 1.5208(14) ?
C133 H133a . . 1.017(14) ?
C133 H133b . . .945(15) ?
C134 C135 . . 1.5233(15) ?
C134 H134a . . .989(15) ?
C134 H134b . . .957(15) ?
C135 C136 . . 1.5305(15) ?
C135 H135a . . .999(15) ?
C135 H135b . . .971(15) ?
C136 H136a . . .980(16) ?
C136 H136b . . .950(15) ?
B N11 . . 1.5426(12) ?
B N21 . . 1.5428(13) ?
B N31 . . 1.5452(14) ?
B H . . 1.084(14) ?
N11 N12 . . 1.3746(11) ?
N11 C15 . . 1.3406(14) ?
N12 C13 . . 1.3265(12) ?
C13 N14 . . 1.3571(15) ?
C13 H13 . . .947(13) ?
N14 C15 . . 1.3292(13) ?
C15 H15 . . .963(14) ?
N21 N22 . . 1.3731(12) ?
N21 C25 . . 1.3364(14) ?
N22 C23 . . 1.3248(13) ?
C23 N24 . . 1.3553(16) ?
C23 H23 . . .924(14) ?
N24 C25 . . 1.3292(14) ?
C25 H25 . . .946(14) ?
N31 N32 . . 1.3739(12) ?
N31 C35 . . 1.3410(12) ?
N32 C33 . . 1.3252(13) ?
C33 N34 . . 1.3563(14) ?
C33 H33 . . .902(16) ?
N34 C35 . . 1.3282(15) ?
C35 H35 . . .938(14) ?
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
? ? ? ? ? ? ? ? ? ?
