#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014057.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_7014057
loop_
_publ_author_name
'Deacon, Glen B.'
'Forsyth, Craig M.'
'Gitlits, Alex'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Reactions of lanthanoid metals with 3,5-diphenylpyrazole at elevated
 temperatures: synthesis and structures of both homoleptic,
 [Ln3(Ph2pz)9] (Ln = La, Nd), [Ln2(Ph2pz)6] (Ln = Er, Lu), and
 heteroleptic, [Ln(Ph2pz)3(Ph2pzH)2] (Ln = La, Nd, Gd, Tb, Er or Yb),
 pyrazolate complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1239
_journal_page_last               1247
_journal_paper_doi               10.1039/b400541d
_journal_year                    2004
_chemical_formula_sum            'C75 H57 N10 Yb'
_chemical_formula_weight         1271.39
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 103.668(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   20.274(2)
_cell_length_b                   14.0780(10)
_cell_length_c                   21.947(2)
_cell_measurement_reflns_used    6073
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.4
_cell_volume                     6086.7(9)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF'
_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
;
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  .030
_diffrn_reflns_av_sigmaI/netI    .045
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33415
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.59
_exptl_absorpt_correction_T_max  .83
_exptl_absorpt_correction_T_min  .56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       rod
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          .54
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .10
_refine_diff_density_max         .79
_refine_diff_density_min         -.78
_refine_ls_goodness_of_fit_all   .95
_refine_ls_goodness_of_fit_ref   .99
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     503
_refine_ls_number_reflns         6518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_gt           .027
_refine_ls_shift/su_max          .092
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .031
_refine_ls_wR_factor_ref         .0298
_reflns_d_resolution_high        .73
_reflns_d_resolution_low         11.454
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -29
_reflns_number_gt                6518
_reflns_number_total             7737
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b400541d.txt
_cod_data_source_block           8999b1
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      C_1_2/c_1
_cod_original_formula_sum        'C75 H57 N10 Yb1'
_cod_database_code               7014057
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,+y,1/2-z
-x,-y,-z
+x,-y,1/2+z
1/2+x,1/2+y,+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-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
Yb .50000 .806140(10) .25000 .04323(7) Uani ? ? 1.00000 ? ?
N11 .38391(10) .82189(15) .20615(9) .0546(10) Uani ? ? 1.00000 ? ?
N12 .41614(9) .90379(14) .19181(8) .0521(10) Uani ? ? 1.00000 ? ?
C13 .36823(12) .95971(18) .15640(10) .0532(12) Uani ? ? 1.00000 ? ?
C131 .38481(13) 1.05202(18) .13312(11) .0558(12) Uani ? ? 1.00000 ? ?
C132 .45120(15) 1.0789(2) .13495(14) .0703(16) Uani ? ? 1.00000 ? ?
C133 .4648(2) 1.1670(3) .11197(17) .085(2) Uani ? ? 1.00000 ? ?
C134 .4134(2) 1.2285(3) .08765(17) .088(2) Uani ? ? 1.00000 ? ?
C135 .3484(3) 1.2034(3) .08489(19) .093(2) Uani ? ? 1.00000 ? ?
C136 .33371(18) 1.1162(2) .10757(15) .0776(18) Uani ? ? 1.00000 ? ?
C14 .30490(13) .9163(2) .14859(11) .0600(13) Uani ? ? 1.00000 ? ?
C15 .31708(12) .83048(19) .18085(11) .0547(12) Uani ? ? 1.00000 ? ?
C151 .26825(14) .7603(2) .19365(11) .0621(14) Uani ? ? 1.00000 ? ?
C152 .2893(2) .6745(3) .22091(19) .090(2) Uani ? ? 1.00000 ? ?
C153 .2426(3) .6128(4) .2377(2) .117(3) Uani ? ? 1.00000 ? ?
C154 .1767(3) .6364(5) .2279(2) .120(3) Uani ? ? 1.00000 ? ?
C155 .1547(2) .7208(5) .2006(2) .110(3) Uani ? ? 1.00000 ? ?
C156 .20013(17) .7834(3) .18289(15) .083(2) Uani ? ? 1.00000 ? ?
N21 .45304(9) .84012(14) .34469(8) .0461(9) Uani ? ? 1.00000 ? ?
N22 .38622(10) .86290(15) .33380(9) .0505(10) Uani ? ? 1.00000 ? ?
C23 .36542(11) .88268(17) .38639(10) .0504(11) Uani ? ? 1.00000 ? ?
C231 .29521(11) .90773(18) .38663(11) .0557(12) Uani ? ? 1.00000 ? ?
C232 .24213(15) .8948(3) .33495(16) .087(2) Uani ? ? 1.00000 ? ?
C233 .17696(16) .9233(3) .3364(2) .099(2) Uani ? ? 1.00000 ? ?
C234 .16449(17) .9628(3) .38901(19) .087(2) Uani ? ? 1.00000 ? ?
C235 .21571(17) .9717(3) .44068(18) .083(2) Uani ? ? 1.00000 ? ?
C236 .28100(14) .9454(2) .43984(14) .0675(16) Uani ? ? 1.00000 ? ?
C24 .42217(12) .87283(19) .43443(11) .0539(12) Uani ? ? 1.00000 ? ?
C25 .47517(11) .84566(17) .40755(10) .0469(10) Uani ? ? 1.00000 ? ?
C251 .54396(11) .81992(15) .44184(10) .0475(11) Uani ? ? 1.00000 ? ?
C252 .58028(12) .74745(18) .42244(11) .0530(12) Uani ? ? 1.00000 ? ?
C253 .64319(14) .7214(2) .45840(13) .0636(14) Uani ? ? 1.00000 ? ?
C254 .66975(14) .7654(3) .51469(14) .0719(16) Uani ? ? 1.00000 ? ?
C255 .63467(15) .8378(3) .53466(13) .0705(16) Uani ? ? 1.00000 ? ?
C256 .57243(14) .8659(2) .49828(12) .0615(14) Uani ? ? 1.00000 ? ?
N32 .48724(10) .64906(14) .27645(8) .0506(10) Uani ? ? 1.00000 ? ?
C33 .47944(10) .55815(16) .29243(10) .0461(10) Uani ? ? 1.00000 ? ?
C331 .45382(11) .53279(17) .34800(10) .0491(11) Uani ? ? 1.00000 ? ?
C332 .42008(15) .5985(2) .37647(13) .0677(15) Uani ? ? 1.00000 ? ?
C333 .39727(18) .5741(3) .42936(15) .083(2) Uani ? ? 1.00000 ? ?
C334 .40815(17) .4843(3) .45376(15) .0802(19) Uani ? ? 1.00000 ? ?
C335 .44090(17) .4187(3) .42570(16) .0779(18) Uani ? ? 1.00000 ? ?
C336 .46355(14) .4427(2) .37329(13) .0644(15) Uani ? ? 1.00000 ? ?
C34 .50000 .4990(3) .25000 .0503(16) Uani ? ? 1.00000 ? ?
H132 .4884(15) 1.038(2) .1532(14) .086(10) Uiso ? ? 1.00000 ? ?
H133 .508(2) 1.184(3) .114(2) .112(14) Uiso ? ? 1.00000 ? ?
H134 .4246(18) 1.289(2) .0731(17) .094(11) Uiso ? ? 1.00000 ? ?
H135 .313(2) 1.246(3) .0694(18) .119(13) Uiso ? ? 1.00000 ? ?
H136 .2890(17) 1.099(2) .1068(15) .088(10) Uiso ? ? 1.00000 ? ?
H14 .2586(14) .942(2) .1214(12) .073(8) Uiso ? ? 1.00000 ? ?
H152 .3346(17) .656(2) .2247(14) .081(10) Uiso ? ? 1.00000 ? ?
H153 .263(2) .560(3) .2579(17) .107(14) Uiso ? ? 1.00000 ? ?
H154 .148(2) .596(3) .240(2) .136(15) Uiso ? ? 1.00000 ? ?
H155 .110(2) .737(3) .1925(17) .111(13) Uiso ? ? 1.00000 ? ?
H156 .1854(19) .842(3) .1698(17) .099(13) Uiso ? ? 1.00000 ? ?
H22 .3649(12) .8618(17) .2983(11) .047(7) Uiso ? ? 1.00000 ? ?
H232 .2481(16) .870(2) .2992(15) .086(10) Uiso ? ? 1.00000 ? ?
H233 .146(2) .924(3) .3010(18) .129(15) Uiso ? ? 1.00000 ? ?
H234 .1206(17) .974(2) .3910(14) .088(9) Uiso ? ? 1.00000 ? ?
H235 .2099(17) 1.000(2) .4767(16) .102(11) Uiso ? ? 1.00000 ? ?
H236 .3152(13) .955(2) .4760(12) .068(8) Uiso ? ? 1.00000 ? ?
H24 .4254(12) .8818(18) .4745(12) .056(7) Uiso ? ? 1.00000 ? ?
H252 .5598(14) .7154(18) .3851(13) .059(7) Uiso ? ? 1.00000 ? ?
H253 .6648(15) .6723(19) .4443(13) .064(8) Uiso ? ? 1.00000 ? ?
H254 .7115(15) .746(2) .5396(13) .072(8) Uiso ? ? 1.00000 ? ?
H255 .6521(15) .868(2) .5725(14) .082(9) Uiso ? ? 1.00000 ? ?
H256 .5484(12) .9169(19) .5116(11) .058(7) Uiso ? ? 1.00000 ? ?
H332 .4118(13) .657(2) .3570(12) .062(7) Uiso ? ? 1.00000 ? ?
H333 .3772(14) .620(2) .4442(13) .073(9) Uiso ? ? 1.00000 ? ?
H334 .3932(15) .465(2) .4868(14) .084(9) Uiso ? ? 1.00000 ? ?
H335 .4499(19) .366(3) .4425(17) .111(13) Uiso ? ? 1.00000 ? ?
H336 .4833(15) .401(2) .3565(13) .073(9) Uiso ? ? 1.00000 ? ?
H34 .50000 .428(3) .25000 .062(10) 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 ? 0 300 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 228 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 40 .004028 .002991 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Yb ? 0 4 -.883972 5.548 '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
N11 Yb N12 . . . 34.94(7) ?
N11 Yb N21 . . . 77.40(6) ?
N11 Yb N32 . . . 91.87(7) ?
N11 Yb N11 . . '2 655' 169.09(7) ?
N11 Yb N12 . . '2 655' 135.00(7) ?
N11 Yb N21 . . '2 655' 100.49(6) ?
N11 Yb N32 . . '2 655' 98.56(7) ?
N12 Yb N21 . . . 88.34(6) ?
N12 Yb N32 . . . 126.36(6) ?
N12 Yb N11 . . '2 655' 135.00(7) ?
N12 Yb N12 . . '2 655' 107.35(6) ?
N12 Yb N21 . . '2 655' 78.74(6) ?
N12 Yb N32 . . '2 655' 122.57(6) ?
N21 Yb N32 . . . 83.60(7) ?
N21 Yb N11 . . '2 655' 100.49(6) ?
N21 Yb N12 . . '2 655' 78.74(6) ?
N21 Yb N21 . . '2 655' 158.18(6) ?
N21 Yb N32 . . '2 655' 118.22(7) ?
N32 Yb N11 . . '2 655' 98.56(7) ?
N32 Yb N12 . . '2 655' 122.57(6) ?
N32 Yb N21 . . '2 655' 118.22(7) ?
N32 Yb N32 . . '2 655' 34.62(7) ?
N11 Yb N12 '2 655' . '2 655' 34.94(7) ?
N11 Yb N21 '2 655' . '2 655' 77.40(6) ?
N11 Yb N32 '2 655' . '2 655' 91.87(7) ?
N12 Yb N21 '2 655' . '2 655' 88.34(6) ?
N12 Yb N32 '2 655' . '2 655' 126.36(7) ?
N21 Yb N32 '2 655' . '2 655' 83.60(7) ?
Yb N11 N12 . . . 72.03(11) ?
Yb N11 C15 . . . 179.7(2) ?
N12 N11 C15 . . . 108.20(19) ?
Yb N12 N11 . . . 73.02(11) ?
Yb N12 C13 . . . 178.14(16) ?
N11 N12 C13 . . . 107.50(18) ?
N12 C13 C131 . . . 121.8(2) ?
N12 C13 C14 . . . 109.4(2) ?
C131 C13 C14 . . . 128.8(2) ?
C13 C131 C132 . . . 122.1(2) ?
C13 C131 C136 . . . 120.5(3) ?
C132 C131 C136 . . . 117.4(3) ?
C131 C132 C133 . . . 120.4(3) ?
C131 C132 H132 . . . 120(2) ?
C133 C132 H132 . . . 119(2) ?
C132 C133 C134 . . . 120.6(4) ?
C132 C133 H133 . . . 119(2) ?
C134 C133 H133 . . . 120(2) ?
C133 C134 C135 . . . 119.9(4) ?
C133 C134 H134 . . . 118(2) ?
C135 C134 H134 . . . 122(2) ?
C134 C135 C136 . . . 120.5(4) ?
C134 C135 H135 . . . 121(3) ?
C136 C135 H135 . . . 119(3) ?
C131 C136 C135 . . . 121.2(3) ?
C131 C136 H136 . . . 118(2) ?
C135 C136 H136 . . . 121(2) ?
C13 C14 C15 . . . 105.7(2) ?
C13 C14 H14 . . . 126.5(16) ?
C15 C14 H14 . . . 127.8(16) ?
N11 C15 C14 . . . 109.2(2) ?
N11 C15 C151 . . . 121.3(2) ?
C14 C15 C151 . . . 129.3(2) ?
C15 C151 C152 . . . 121.4(3) ?
C15 C151 C156 . . . 119.9(3) ?
C152 C151 C156 . . . 118.5(3) ?
C151 C152 C153 . . . 120.1(4) ?
C151 C152 H152 . . . 119(2) ?
C153 C152 H152 . . . 121(2) ?
C152 C153 C154 . . . 121.0(5) ?
C152 C153 H153 . . . 112(3) ?
C154 C153 H153 . . . 127(3) ?
C153 C154 C155 . . . 119.7(5) ?
C153 C154 H154 . . . 119(3) ?
C155 C154 H154 . . . 122(3) ?
C154 C155 C156 . . . 120.5(4) ?
C154 C155 H155 . . . 121(3) ?
C156 C155 H155 . . . 119(3) ?
C151 C156 C155 . . . 120.2(4) ?
C151 C156 H156 . . . 121(2) ?
C155 C156 H156 . . . 119(3) ?
Yb N21 N22 . . . 117.01(12) ?
Yb N21 C25 . . . 138.87(15) ?
N22 N21 C25 . . . 104.09(19) ?
N21 N22 C23 . . . 113.53(17) ?
N21 N22 H22 . . . 117.2(19) ?
C23 N22 H22 . . . 129(2) ?
N22 C23 C231 . . . 123.54(18) ?
N22 C23 C24 . . . 105.2(2) ?
C231 C23 C24 . . . 131.3(2) ?
C23 C231 C232 . . . 122.3(3) ?
C23 C231 C236 . . . 119.6(2) ?
C232 C231 C236 . . . 118.1(3) ?
C231 C232 C233 . . . 120.3(3) ?
C231 C232 H232 . . . 122(2) ?
C233 C232 H232 . . . 117(2) ?
C232 C233 C234 . . . 120.4(3) ?
C232 C233 H233 . . . 119(3) ?
C234 C233 H233 . . . 120(3) ?
C233 C234 C235 . . . 119.4(3) ?
C233 C234 H234 . . . 119.4(18) ?
C235 C234 H234 . . . 120.4(19) ?
C234 C235 C236 . . . 120.9(4) ?
C234 C235 H235 . . . 122(2) ?
C236 C235 H235 . . . 117(2) ?
C231 C236 C235 . . . 120.7(3) ?
C231 C236 H236 . . . 121.1(18) ?
C235 C236 H236 . . . 118.2(18) ?
C23 C24 C25 . . . 107.0(2) ?
C23 C24 H24 . . . 127.5(16) ?
C25 C24 H24 . . . 125.5(16) ?
N21 C25 C24 . . . 110.18(18) ?
N21 C25 C251 . . . 123.9(2) ?
C24 C25 C251 . . . 125.8(2) ?
C25 C251 C252 . . . 122.4(2) ?
C25 C251 C256 . . . 119.0(2) ?
C252 C251 C256 . . . 118.5(2) ?
C251 C252 C253 . . . 120.5(2) ?
C251 C252 H252 . . . 117.6(16) ?
C253 C252 H252 . . . 121.9(16) ?
C252 C253 C254 . . . 120.5(3) ?
C252 C253 H253 . . . 117.5(16) ?
C254 C253 H253 . . . 122.0(16) ?
C253 C254 C255 . . . 120.0(3) ?
C253 C254 H254 . . . 120.0(19) ?
C255 C254 H254 . . . 120.0(19) ?
C254 C255 C256 . . . 119.9(3) ?
C254 C255 H255 . . . 120.8(19) ?
C256 C255 H255 . . . 119.3(19) ?
C251 C256 C255 . . . 120.6(3) ?
C251 C256 H256 . . . 119.2(13) ?
C255 C256 H256 . . . 120.1(13) ?
Yb N32 C33 . . . 179.24(18) ?
Yb N32 N32 . . '2 655' 72.69(11) ?
C33 N32 N32 . . '2 655' 108.06(19) ?
N32 C33 C331 . . . 122.0(2) ?
N32 C33 C34 . . . 108.9(2) ?
C331 C33 C34 . . . 129.0(2) ?
C33 C331 C332 . . . 121.2(2) ?
C33 C331 C336 . . . 120.6(2) ?
C332 C331 C336 . . . 118.2(2) ?
C331 C332 C333 . . . 120.5(3) ?
C331 C332 H332 . . . 116.4(19) ?
C333 C332 H332 . . . 123.0(19) ?
C332 C333 C334 . . . 120.0(3) ?
C332 C333 H333 . . . 114(2) ?
C334 C333 H333 . . . 126(2) ?
C333 C334 C335 . . . 119.9(3) ?
C333 C334 H334 . . . 123(2) ?
C335 C334 H334 . . . 117(2) ?
C334 C335 C336 . . . 120.3(3) ?
C334 C335 H335 . . . 119(3) ?
C336 C335 H335 . . . 121(3) ?
C331 C336 C335 . . . 121.1(3) ?
C331 C336 H336 . . . 120(2) ?
C335 C336 H336 . . . 119(2) ?
C33 C34 H34 . . . 126.96(15) ?
C33 C34 C33 . . '2 655' 106.1(3) ?
H34 C34 C33 . . '2 655' 126.96(15) ?
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
Yb N11 . . 2.333(2) ?
Yb N12 . . 2.3206(17) ?
Yb N21 . . 2.528(2) ?
Yb N32 . . 2.316(2) ?
Yb N11 . '2 655' 2.333(2) ?
Yb N12 . '2 655' 2.3206(17) ?
Yb N21 . '2 655' 2.528(2) ?
Yb N32 . '2 655' 2.316(2) ?
N11 N12 . . 1.397(3) ?
N11 C15 . . 1.343(3) ?
N12 C13 . . 1.346(3) ?
C13 C131 . . 1.464(4) ?
C13 C14 . . 1.395(4) ?
C131 C132 . . 1.389(4) ?
C131 C136 . . 1.389(4) ?
C132 C133 . . 1.391(5) ?
C132 H132 . . .96(3) ?
C133 C134 . . 1.363(6) ?
C133 H133 . . .91(5) ?
C134 C135 . . 1.351(7) ?
C134 H134 . . .96(4) ?
C135 C136 . . 1.383(5) ?
C135 H135 . . .94(4) ?
C136 H136 . . .93(3) ?
C14 C15 . . 1.393(4) ?
C14 H14 . . 1.05(3) ?
C15 C151 . . 1.472(4) ?
C151 C152 . . 1.371(5) ?
C151 C156 . . 1.384(4) ?
C152 C153 . . 1.398(7) ?
C152 H152 . . .94(3) ?
C153 C154 . . 1.345(8) ?
C153 H153 . . .92(4) ?
C154 C155 . . 1.358(9) ?
C154 H154 . . .89(5) ?
C155 C156 . . 1.394(7) ?
C155 H155 . . .92(4) ?
C156 H156 . . .91(4) ?
N21 N22 . . 1.357(3) ?
N21 C25 . . 1.348(3) ?
N22 C23 . . 1.348(3) ?
N22 H22 . . .80(2) ?
C23 C231 . . 1.468(3) ?
C23 C24 . . 1.372(3) ?
C231 C232 . . 1.379(4) ?
C231 C236 . . 1.374(4) ?
C232 C233 . . 1.388(5) ?
C232 H232 . . .90(3) ?
C233 C234 . . 1.359(6) ?
C233 H233 . . .88(4) ?
C234 C235 . . 1.350(5) ?
C234 H234 . . .91(3) ?
C235 C236 . . 1.379(5) ?
C235 H235 . . .91(4) ?
C236 H236 . . .93(2) ?
C24 C25 . . 1.396(4) ?
C24 H24 . . .88(3) ?
C25 C251 . . 1.465(3) ?
C251 C252 . . 1.383(3) ?
C251 C256 . . 1.396(3) ?
C252 C253 . . 1.381(3) ?
C252 H252 . . .94(3) ?
C253 C254 . . 1.373(4) ?
C253 H253 . . .91(3) ?
C254 C255 . . 1.373(5) ?
C254 H254 . . .93(3) ?
C255 C256 . . 1.382(4) ?
C255 H255 . . .93(3) ?
C256 H256 . . .95(3) ?
N32 C33 . . 1.346(3) ?
N32 N32 . '2 655' 1.378(3) ?
C33 C331 . . 1.478(3) ?
C33 C34 . . 1.385(3) ?
C331 C332 . . 1.385(4) ?
C331 C336 . . 1.380(4) ?
C332 C333 . . 1.391(5) ?
C332 H332 . . .93(3) ?
C333 C334 . . 1.369(5) ?
C333 H333 . . .87(3) ?
C334 C335 . . 1.366(5) ?
C334 H334 . . .89(3) ?
C335 C336 . . 1.377(5) ?
C335 H335 . . .83(4) ?
C336 H336 . . .84(3) ?
C34 H34 . . 1.00(4) ?
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
? ? ? ? ? ? ? ? ? ?
