#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/29/2202922.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202922
loop_
_publ_author_name
'Bjernemose, Jens K.'
'McKenzie, Christine J.'
_publ_section_title
;
 2,6-Bis[bis(pyridin-2-ylmethyl)aminomethyl]-4-tert-butylphenol
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1275
_journal_page_last               o1276
_journal_paper_doi               10.1107/S1600536803016386
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C36 H40 N6 O1'
_chemical_formula_moiety         'C36 H40 N6 O1'
_chemical_formula_sum            'C36 H40 N6 O'
_chemical_formula_weight         572.74
_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_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.188(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.892(5)
_cell_length_b                   31.185(5)
_cell_length_c                   10.524(5)
_cell_measurement_reflns_used    16912
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      3.7
_cell_volume                     3173(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'Narrow-frame φ and ω'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16542
_diffrn_reflns_theta_full        24.7
_diffrn_reflns_theta_max         24.7
_diffrn_reflns_theta_min         3.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.0053(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5388
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0705P)²+0.1173P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.138
_reflns_number_gt                3501
_reflns_number_total             5388
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk6119.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202922
_cod_database_fobs_code          2202922
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.5137(2) 0.31570(6) 0.57854(19) 0.0279(5) Uani d . 1 . . C
C2 0.6341(2) 0.30429(6) 0.66721(19) 0.0281(5) Uani d . 1 . . C
C3 0.7047(2) 0.33577(6) 0.7494(2) 0.0306(5) Uani d . 1 . . C
H3 0.7851 0.3278 0.8117 0.037 Uiso calc R 1 . . H
C4 0.6621(2) 0.37820(6) 0.74369(19) 0.0281(5) Uani d . 1 . . C
C5 0.5430(2) 0.38842(6) 0.6520(2) 0.0297(5) Uani d . 1 . . C
H5 0.513 0.4174 0.6444 0.036 Uiso calc R 1 . . H
C6 0.46649(19) 0.35799(6) 0.57161(19) 0.0271(5) Uani d . 1 . . C
C7 0.7375(2) 0.41262(7) 0.8354(2) 0.0351(5) Uani d . 1 . . C
C8 0.8608(3) 0.39482(8) 0.9322(3) 0.0588(7) Uani d . 1 . . C
H8A 0.9057 0.418 0.9885 0.088 Uiso calc R 1 . . H
H8B 0.9269 0.3823 0.8852 0.088 Uiso calc R 1 . . H
H8C 0.8293 0.3727 0.9854 0.088 Uiso calc R 1 . . H
C9 0.7857(3) 0.44876(7) 0.7585(3) 0.0570(7) Uani d . 1 . . C
H9A 0.7063 0.4604 0.6963 0.086 Uiso calc R 1 . . H
H9B 0.8538 0.4377 0.7114 0.086 Uiso calc R 1 . . H
H9C 0.8279 0.4715 0.8182 0.086 Uiso calc R 1 . . H
C10 0.6362(3) 0.43104(8) 0.9138(3) 0.0562(7) Uani d . 1 . . C
H10A 0.555 0.4427 0.8541 0.084 Uiso calc R 1 . . H
H10B 0.682 0.4539 0.9711 0.084 Uiso calc R 1 . . H
H10C 0.6071 0.4082 0.9663 0.084 Uiso calc R 1 . . H
C20 0.6933(2) 0.25973(6) 0.6688(2) 0.0347(5) Uani d . 1 . . C
H20A 0.7364 0.2561 0.5927 0.042 Uiso calc R 1 . . H
H20B 0.7664 0.256 0.7483 0.042 Uiso calc R 1 . . H
C60 0.3339(2) 0.36825(6) 0.4758(2) 0.0325(5) Uani d . 1 . . C
H60A 0.3482 0.363 0.3868 0.039 Uiso calc R 1 . . H
H60B 0.2611 0.3483 0.4908 0.039 Uiso calc R 1 . . H
C211 0.5445(2) 0.22486(7) 0.7908(2) 0.0440(6) Uani d . 1 . . C
H21A 0.5342 0.2545 0.821 0.053 Uiso calc R 1 . . H
H21B 0.6187 0.2109 0.8553 0.053 Uiso calc R 1 . . H
C212 0.4117(3) 0.20117(7) 0.7865(3) 0.0522(7) Uani d . 1 . . C
C213 0.3070(3) 0.19958(8) 0.6781(3) 0.0670(8) Uani d . 1 . . C
H213 0.3186 0.2123 0.5991 0.08 Uiso calc R 1 . . H
C214 0.1843(3) 0.17943(10) 0.6846(4) 0.0917(12) Uani d . 1 . . C
H214 0.1106 0.178 0.6104 0.11 Uiso calc R 1 . . H
C215 0.1712(5) 0.16162(12) 0.7997(6) 0.1076(17) Uani d . 1 . . C
H215 0.0878 0.1477 0.8073 0.129 Uiso calc R 1 . . H
C216 0.2772(5) 0.16401(10) 0.9017(5) 0.0994(15) Uani d . 1 . . C
H216 0.2659 0.1514 0.9809 0.119 Uiso calc R 1 . . H
C221 0.6357(2) 0.18476(6) 0.6305(2) 0.0371(5) Uani d . 1 . . C
H22A 0.565 0.1627 0.6352 0.045 Uiso calc R 1 . . H
H22B 0.7214 0.1769 0.6935 0.045 Uiso calc R 1 . . H
C222 0.6642(2) 0.18537(6) 0.4957(2) 0.0335(5) Uani d . 1 . . C
C223 0.7856(2) 0.16950(7) 0.4706(3) 0.0458(6) Uani d . 1 . . C
H223 0.852 0.1565 0.538 0.055 Uiso calc R 1 . . H
C224 0.8099(3) 0.17258(8) 0.3469(3) 0.0586(8) Uani d . 1 . . C
H224 0.8933 0.1619 0.3277 0.07 Uiso calc R 1 . . H
C225 0.7122(3) 0.19128(8) 0.2525(3) 0.0595(7) Uani d . 1 . . C
H225 0.7267 0.1944 0.1666 0.071 Uiso calc R 1 . . H
C226 0.5929(3) 0.20538(8) 0.2846(3) 0.0581(7) Uani d . 1 . . C
H226 0.5241 0.2176 0.2176 0.07 Uiso calc R 1 . . H
C611 0.2245(2) 0.41865(6) 0.5967(2) 0.0335(5) Uani d . 1 . . C
H61A 0.2825 0.4038 0.672 0.04 Uiso calc R 1 . . H
H61B 0.1313 0.4055 0.5805 0.04 Uiso calc R 1 . . H
C612 0.2127(2) 0.46535(7) 0.6302(2) 0.0314(5) Uani d . 1 . . C
C613 0.2735(2) 0.49812(7) 0.5739(2) 0.0377(5) Uani d . 1 . . C
H613 0.3275 0.4918 0.5115 0.045 Uiso calc R 1 . . H
C614 0.2554(2) 0.53993(7) 0.6087(2) 0.0430(6) Uani d . 1 . . C
H614 0.2948 0.5628 0.5694 0.052 Uiso calc R 1 . . H
C615 0.1790(2) 0.54801(7) 0.7015(2) 0.0440(6) Uani d . 1 . . C
H615 0.1652 0.5765 0.7284 0.053 Uiso calc R 1 . . H
C616 0.1236(2) 0.51353(7) 0.7540(2) 0.0434(6) Uani d . 1 . . C
H616 0.0722 0.5191 0.819 0.052 Uiso calc R 1 . . H
C621 0.1816(2) 0.42173(7) 0.36475(19) 0.0312(5) Uani d . 1 . . C
H62A 0.1275 0.4471 0.381 0.037 Uiso calc R 1 . . H
H62B 0.117 0.3972 0.345 0.037 Uiso calc R 1 . . H
C622 0.2430(2) 0.43048(6) 0.2480(2) 0.0296(5) Uani d . 1 . . C
C623 0.3810(2) 0.44006(7) 0.2575(2) 0.0375(5) Uani d . 1 . . C
H623 0.4435 0.44 0.3395 0.045 Uiso calc R 1 . . H
C624 0.4266(2) 0.44976(7) 0.1458(2) 0.0459(6) Uani d . 1 . . C
H624 0.5211 0.4564 0.1495 0.055 Uiso calc R 1 . . H
C625 0.3331(2) 0.44972(7) 0.0291(2) 0.0441(6) Uani d . 1 . . C
H625 0.3613 0.4567 -0.0492 0.053 Uiso calc R 1 . . H
C626 0.1985(2) 0.43950(7) 0.0279(2) 0.0405(6) Uani d . 1 . . C
H626 0.1348 0.4392 -0.0534 0.049 Uiso calc R 1 . . H
N2 0.58677(18) 0.22663(5) 0.66572(17) 0.0328(4) Uani d . 1 . . N
N6 0.28431(16) 0.41209(5) 0.48279(16) 0.0292(4) Uani d . 1 . . N
N211 0.3999(3) 0.18311(7) 0.9004(2) 0.0767(8) Uani d . 1 . . N
N221 0.5666(2) 0.20307(6) 0.4039(2) 0.0473(5) Uani d . 1 . . N
N611 0.13705(18) 0.47286(6) 0.71994(17) 0.0390(5) Uani d . 1 . . N
N621 0.15145(18) 0.42993(5) 0.13452(17) 0.0354(4) Uani d . 1 . . N
O1 0.43944(14) 0.28727(4) 0.49318(14) 0.0369(4) Uani d D 1 . . O
H1 0.470(2) 0.2615(6) 0.509(2) 0.044 Uiso d D 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C2 122.73(17) y
O1 C1 C6 116.91(17) y
C2 C1 C6 120.33(17) ?
C3 C2 C1 118.73(18) ?
C3 C2 C20 119.93(18) ?
C1 C2 C20 121.20(17) ?
C4 C3 C2 122.48(19) ?
C4 C3 H3 118.8 ?
C2 C3 H3 118.8 ?
C3 C4 C5 116.96(18) ?
C3 C4 C7 122.68(18) ?
C5 C4 C7 120.33(17) ?
C6 C5 C4 122.64(18) ?
C6 C5 H5 118.7 ?
C4 C5 H5 118.7 ?
C5 C6 C1 118.79(18) ?
C5 C6 C60 123.23(17) ?
C1 C6 C60 117.98(17) ?
C8 C7 C9 109.27(19) ?
C8 C7 C4 112.48(17) ?
C9 C7 C4 110.49(19) ?
C8 C7 C10 107.3(2) ?
C9 C7 C10 108.77(19) ?
C4 C7 C10 108.39(17) ?
C7 C8 H8A 109.5 ?
C7 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C7 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
C7 C9 H9A 109.5 ?
C7 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
C7 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
C7 C10 H10A 109.5 ?
C7 C10 H10B 109.5 ?
H10A C10 H10B 109.5 ?
C7 C10 H10C 109.5 ?
H10A C10 H10C 109.5 ?
H10B C10 H10C 109.5 ?
N2 C20 C2 111.81(16) ?
N2 C20 H20A 109.3 ?
C2 C20 H20A 109.3 ?
N2 C20 H20B 109.3 ?
C2 C20 H20B 109.3 ?
H20A C20 H20B 107.9 ?
N6 C60 C6 114.74(16) ?
N6 C60 H60A 108.6 ?
C6 C60 H60A 108.6 ?
N6 C60 H60B 108.6 ?
C6 C60 H60B 108.6 ?
H60A C60 H60B 107.6 ?
N2 C211 C212 114.0(2) ?
N2 C211 H21A 108.8 ?
C212 C211 H21A 108.8 ?
N2 C211 H21B 108.8 ?
C212 C211 H21B 108.8 ?
H21A C211 H21B 107.7 ?
N211 C212 C213 122.1(3) ?
N211 C212 C211 114.7(3) ?
C213 C212 C211 123.2(2) ?
C212 C213 C214 119.6(3) ?
C212 C213 H213 120.2 ?
C214 C213 H213 120.2 ?
C215 C214 C213 118.6(4) ?
C215 C214 H214 120.7 ?
C213 C214 H214 120.7 ?
C216 C215 C214 119.0(4) ?
C216 C215 H215 120.5 ?
C214 C215 H215 120.5 ?
C215 C216 N211 124.7(4) ?
C215 C216 H216 117.6 ?
N211 C216 H216 117.6 ?
N2 C221 C222 111.41(16) ?
N2 C221 H22A 109.3 ?
C222 C221 H22A 109.3 ?
N2 C221 H22B 109.3 ?
C222 C221 H22B 109.3 ?
H22A C221 H22B 108 ?
N221 C222 C223 122.6(2) ?
N221 C222 C221 115.96(19) ?
C223 C222 C221 121.4(2) ?
C222 C223 C224 119.4(2) ?
C222 C223 H223 120.3 ?
C224 C223 H223 120.3 ?
C225 C224 C223 118.8(2) ?
C225 C224 H224 120.6 ?
C223 C224 H224 120.6 ?
C224 C225 C226 118.3(3) ?
C224 C225 H225 120.8 ?
C226 C225 H225 120.8 ?
N221 C226 C225 124.3(3) ?
N221 C226 H226 117.9 ?
C225 C226 H226 117.9 ?
N6 C611 C612 113.09(16) ?
N6 C611 H61A 109 ?
C612 C611 H61A 109 ?
N6 C611 H61B 109 ?
C612 C611 H61B 109 ?
H61A C611 H61B 107.8 ?
N611 C612 C613 122.02(19) ?
N611 C612 C611 114.49(18) ?
C613 C612 C611 123.49(19) ?
C614 C613 C612 119.6(2) ?
C614 C613 H613 120.2 ?
C612 C613 H613 120.2 ?
C613 C614 C615 118.9(2) ?
C613 C614 H614 120.5 ?
C615 C614 H614 120.5 ?
C616 C615 C614 117.8(2) ?
C616 C615 H615 121.1 ?
C614 C615 H615 121.1 ?
N611 C616 C615 124.4(2) ?
N611 C616 H616 117.8 ?
C615 C616 H616 117.8 ?
N6 C621 C622 113.81(16) ?
N6 C621 H62A 108.8 ?
C622 C621 H62A 108.8 ?
N6 C621 H62B 108.8 ?
C622 C621 H62B 108.8 ?
H62A C621 H62B 107.7 ?
N621 C622 C623 122.7(2) ?
N621 C622 C621 114.36(18) ?
C623 C622 C621 122.90(19) ?
C624 C623 C622 118.9(2) ?
C624 C623 H623 120.6 ?
C622 C623 H623 120.6 ?
C625 C624 C623 118.8(2) ?
C625 C624 H624 120.6 ?
C623 C624 H624 120.6 ?
C626 C625 C624 118.7(2) ?
C626 C625 H625 120.7 ?
C624 C625 H625 120.7 ?
N621 C626 C625 123.8(2) ?
N621 C626 H626 118.1 ?
C625 C626 H626 118.1 ?
C211 N2 C221 111.48(16) ?
C211 N2 C20 110.24(17) ?
C221 N2 C20 110.91(16) ?
C611 N6 C60 111.80(16) ?
C611 N6 C621 109.89(16) ?
C60 N6 C621 109.32(15) ?
C212 N211 C216 116.0(3) y
C222 N221 C226 116.7(2) y
C616 N611 C612 117.20(19) y
C626 N621 C622 117.15(19) y
C1 O1 H1 111.1(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.362(2) ?
C1 C2 . 1.395(3) ?
C1 C6 . 1.396(3) ?
C2 C3 . 1.395(3) ?
C2 C20 . 1.507(3) ?
C3 C4 . 1.386(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.393(3) ?
C4 C7 . 1.528(3) ?
C5 C6 . 1.386(3) ?
C5 H5 . 0.95 ?
C6 C60 . 1.511(3) ?
C7 C8 . 1.520(3) ?
C7 C9 . 1.522(3) ?
C7 C10 . 1.537(3) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C20 N2 . 1.471(2) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C60 N6 . 1.459(2) ?
C60 H60A . 0.99 ?
C60 H60B . 0.99 ?
C211 N2 . 1.464(3) ?
C211 C212 . 1.499(3) ?
C211 H21A . 0.99 ?
C211 H21B . 0.99 ?
C212 N211 . 1.352(3) ?
C212 C213 . 1.370(4) ?
C213 C214 . 1.381(4) ?
C213 H213 . 0.95 ?
C214 C215 . 1.364(5) ?
C214 H214 . 0.95 ?
C215 C216 . 1.335(6) ?
C215 H215 . 0.95 ?
C216 N211 . 1.354(4) ?
C216 H216 . 0.95 ?
C221 N2 . 1.467(2) ?
C221 C222 . 1.503(3) ?
C221 H22A . 0.99 ?
C221 H22B . 0.99 ?
C222 N221 . 1.332(3) ?
C222 C223 . 1.375(3) ?
C223 C224 . 1.376(3) ?
C223 H223 . 0.95 ?
C224 C225 . 1.362(4) ?
C224 H224 . 0.95 ?
C225 C226 . 1.367(4) ?
C225 H225 . 0.95 ?
C226 N221 . 1.338(3) ?
C226 H226 . 0.95 ?
C611 N6 . 1.459(3) ?
C611 C612 . 1.509(3) ?
C611 H61A . 0.99 ?
C611 H61B . 0.99 ?
C612 N611 . 1.343(3) ?
C612 C613 . 1.381(3) ?
C613 C614 . 1.376(3) ?
C613 H613 . 0.95 ?
C614 C615 . 1.378(3) ?
C614 H614 . 0.95 ?
C615 C616 . 1.375(3) ?
C615 H615 . 0.95 ?
C616 N611 . 1.332(3) ?
C616 H616 . 0.95 ?
C621 N6 . 1.460(2) ?
C621 C622 . 1.506(3) ?
C621 H62A . 0.99 ?
C621 H62B . 0.99 ?
C622 N621 . 1.338(3) ?
C622 C623 . 1.380(3) ?
C623 C624 . 1.379(3) ?
C623 H623 . 0.95 ?
C624 C625 . 1.372(3) ?
C624 H624 . 0.95 ?
C625 C626 . 1.366(3) ?
C625 H625 . 0.95 ?
C626 N621 . 1.336(3) ?
C626 H626 . 0.95 ?
O1 H1 . 0.863(19) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 N2 0.863(19) 2.11(2) 2.807(2) 138(2) n
O1 H1 N221 0.863(19) 2.43(2) 3.140(2) 140(2) n
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
_geom_torsion_publ_flag
O1 C1 C2 C3 178.88(18) ?
C6 C1 C2 C3 0.8(3) ?
O1 C1 C2 C20 3.2(3) ?
C6 C1 C2 C20 -174.90(18) ?
C1 C2 C3 C4 -1.9(3) ?
C20 C2 C3 C4 173.80(18) ?
C2 C3 C4 C5 0.7(3) ?
C2 C3 C4 C7 178.71(19) ?
C3 C4 C5 C6 1.8(3) ?
C7 C4 C5 C6 -176.29(19) ?
C4 C5 C6 C1 -2.9(3) ?
C4 C5 C6 C60 177.30(19) ?
O1 C1 C6 C5 -176.67(18) ?
C2 C1 C6 C5 1.5(3) ?
O1 C1 C6 C60 3.2(3) ?
C2 C1 C6 C60 -178.65(18) ?
C3 C4 C7 C8 -0.7(3) ?
C5 C4 C7 C8 177.3(2) ?
C3 C4 C7 C9 121.7(2) ?
C5 C4 C7 C9 -60.3(3) ?
C3 C4 C7 C10 -119.2(2) ?
C5 C4 C7 C10 58.8(3) ?
C3 C2 C20 N2 136.68(19) ?
C1 C2 C20 N2 -47.7(3) y
C5 C6 C60 N6 -5.7(3) ?
C1 C6 C60 N6 174.48(17) y
N2 C211 C212 N211 152.76(19) ?
N2 C211 C212 C213 -30.5(3) ?
N211 C212 C213 C214 0.8(4) ?
C211 C212 C213 C214 -175.8(2) ?
C212 C213 C214 C215 0.1(4) ?
C213 C214 C215 C216 -0.4(5) ?
C214 C215 C216 N211 0.0(6) ?
N2 C221 C222 N221 -46.8(2) ?
N2 C221 C222 C223 131.5(2) ?
N221 C222 C223 C224 1.4(3) ?
C221 C222 C223 C224 -176.9(2) ?
C222 C223 C224 C225 -0.2(4) ?
C223 C224 C225 C226 -1.3(4) ?
C224 C225 C226 N221 1.8(4) ?
N6 C611 C612 N611 169.15(17) ?
N6 C611 C612 C613 -10.6(3) ?
N611 C612 C613 C614 -0.9(3) ?
C611 C612 C613 C614 178.9(2) ?
C612 C613 C614 C615 1.4(3) ?
C613 C614 C615 C616 -0.6(3) ?
C614 C615 C616 N611 -1.0(3) ?
N6 C621 C622 N621 165.90(16) ?
N6 C621 C622 C623 -16.7(3) ?
N621 C622 C623 C624 0.4(3) ?
C621 C622 C623 C624 -176.72(19) ?
C622 C623 C624 C625 0.3(3) ?
C623 C624 C625 C626 -0.9(3) ?
C624 C625 C626 N621 0.8(3) ?
C212 C211 N2 C221 -72.1(2) ?
C212 C211 N2 C20 164.25(17) ?
C222 C221 N2 C211 173.69(18) ?
C222 C221 N2 C20 -63.1(2) ?
C2 C20 N2 C211 -72.1(2) ?
C2 C20 N2 C221 163.96(17) ?
C612 C611 N6 C60 162.33(16) ?
C612 C611 N6 C621 -76.1(2) ?
C6 C60 N6 C611 -74.3(2) ?
C6 C60 N6 C621 163.80(16) ?
C622 C621 N6 C611 160.51(16) ?
C622 C621 N6 C60 -76.4(2) ?
C213 C212 N211 C216 -1.1(4) ?
C211 C212 N211 C216 175.7(2) ?
C215 C216 N211 C212 0.8(5) ?
C223 C222 N221 C226 -1.0(3) ?
C221 C222 N221 C226 177.4(2) ?
C225 C226 N221 C222 -0.6(4) ?
C615 C616 N611 C612 1.5(3) ?
C613 C612 N611 C616 -0.6(3) ?
C611 C612 N611 C616 179.63(18) ?
C625 C626 N621 C622 -0.1(3) ?
C623 C622 N621 C626 -0.5(3) ?
C621 C622 N621 C626 176.88(17) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21131478
