#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310152.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_4310152
loop_
_publ_author_name
'Timothy E. Patten'
'Christina Troeltzsch'
'Marilyn M. Olmstead'
_publ_section_title
;
Copper(I) and -(II) Complexes of Neutral and
Deprotonated N-(2,6-Diisopropylphenyl)-3-[bis(2-pyridylmethyl)amino]propanamide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9197
_journal_page_last               9206
_journal_paper_doi               10.1021/ic0505697
_journal_volume                  44
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H34 Cl Cu N4 O, C4 H7 N'
_chemical_formula_sum            'C31 H41 Cl Cu N5 O'
_chemical_formula_weight         598.68
_chemical_name_common            (DIPMAP)Cu(I)Cl.n-BuCN
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.197(1)
_cell_angle_beta                 106.646(1)
_cell_angle_gamma                94.001(1)
_cell_formula_units_Z            1
_cell_length_a                   8.5385(6)
_cell_length_b                   9.6593(6)
_cell_length_c                   9.8370(7)
_cell_measurement_reflns_used    4127
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.2
_cell_volume                     748.80(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9950
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0570P)²+0.0047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                6085
_reflns_number_total             6343
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0505697si20050413_115814.cif
_cod_data_source_block           mn1164
_cod_database_code               4310152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.649133(13) 0.724005(12) 0.734753(12) 0.01682(6) Uani 1 1 d . . .
Cl1 Cl 0.72543(5) 0.50742(4) 0.66407(5) 0.01969(10) Uani 1 1 d . . .
O1 O 0.2403(2) 0.42790(15) 0.17913(16) 0.0243(3) Uani 1 1 d . . .
N1 N 0.45865(19) 0.80770(16) 0.57260(17) 0.0150(3) Uani 1 1 d . . .
N2 N 0.7688(2) 0.92227(17) 0.76694(17) 0.0169(3) Uani 1 1 d . . .
N3 N 0.4501(2) 0.70737(17) 0.81604(17) 0.0172(3) Uani 1 1 d . . .
N4 N 0.4308(2) 0.35984(16) 0.35714(17) 0.0158(3) Uani 1 1 d . . .
H4 H 0.5211 0.3870 0.4332 0.019 Uiso 1 1 calc R . .
C1 C 0.5543(2) 0.92066(19) 0.5390(2) 0.0172(3) Uani 1 1 d . . .
H1A H 0.4813 0.9898 0.5061 0.021 Uiso 1 1 calc R . .
H1B H 0.5968 0.8770 0.4579 0.021 Uiso 1 1 calc R . .
C2 C 0.6981(2) 0.99968(19) 0.6730(2) 0.0158(3) Uani 1 1 d . . .
C3 C 0.7554(2) 1.1436(2) 0.6956(2) 0.0203(4) Uani 1 1 d . . .
H3 H 0.7020 1.1958 0.6290 0.024 Uiso 1 1 calc R . .
C4 C 0.8913(3) 1.2112(2) 0.8159(2) 0.0238(4) Uani 1 1 d . . .
H4A H 0.9323 1.3096 0.8326 0.029 Uiso 1 1 calc R . .
C5 C 0.9663(3) 1.1318(2) 0.9116(2) 0.0233(4) Uani 1 1 d . . .
H5 H 1.0599 1.1747 0.9946 0.028 Uiso 1 1 calc R . .
C6 C 0.9012(2) 0.9886(2) 0.8831(2) 0.0208(4) Uani 1 1 d . . .
H6 H 0.9525 0.9347 0.9487 0.025 Uiso 1 1 calc R . .
C7 C 0.4251(3) 0.6216(2) 0.9000(2) 0.0206(4) Uani 1 1 d . . .
H7 H 0.5149 0.5778 0.9454 0.025 Uiso 1 1 calc R . .
C8 C 0.2748(3) 0.5937(2) 0.9241(2) 0.0211(4) Uani 1 1 d . . .
H8 H 0.2631 0.5341 0.9863 0.025 Uiso 1 1 calc R . .
C9 C 0.1426(3) 0.6546(2) 0.8554(2) 0.0216(4) Uani 1 1 d . . .
H9 H 0.0376 0.6360 0.8681 0.026 Uiso 1 1 calc R . .
C10 C 0.1658(2) 0.7437(2) 0.76735(19) 0.0198(4) Uani 1 1 d . . .
H10 H 0.0767 0.7864 0.7188 0.024 Uiso 1 1 calc R . .
C11 C 0.3211(2) 0.76918(19) 0.75151(19) 0.0169(3) Uani 1 1 d . . .
C12 C 0.3586(2) 0.8700(2) 0.6646(2) 0.0178(3) Uani 1 1 d . . .
H12A H 0.2539 0.8893 0.6012 0.021 Uiso 1 1 calc R . .
H12B H 0.4194 0.9625 0.7328 0.021 Uiso 1 1 calc R . .
C13 C 0.3534(2) 0.69586(19) 0.44433(19) 0.0162(3) Uani 1 1 d . . .
H13A H 0.2738 0.7412 0.3796 0.019 Uiso 1 1 calc R . .
H13B H 0.2896 0.6285 0.4778 0.019 Uiso 1 1 calc R . .
C14 C 0.4541(2) 0.61115(19) 0.35596(19) 0.0172(3) Uani 1 1 d . . .
H14A H 0.4653 0.6571 0.2783 0.021 Uiso 1 1 calc R . .
H14B H 0.5661 0.6105 0.4216 0.021 Uiso 1 1 calc R . .
C15 C 0.3651(2) 0.45796(19) 0.2869(2) 0.0168(3) Uani 1 1 d . . .
C16 C 0.3546(2) 0.21129(19) 0.3089(2) 0.0155(3) Uani 1 1 d . . .
C17 C 0.2272(2) 0.1699(2) 0.3621(2) 0.0171(3) Uani 1 1 d . . .
C18 C 0.1497(3) 0.0272(2) 0.3080(2) 0.0195(4) Uani 1 1 d . . .
H18 H 0.0626 -0.0034 0.3414 0.023 Uiso 1 1 calc R . .
C19 C 0.1988(3) -0.0705(2) 0.2056(2) 0.0203(4) Uani 1 1 d . . .
H19 H 0.1434 -0.1665 0.1681 0.024 Uiso 1 1 calc R . .
C20 C 0.3284(3) -0.0282(2) 0.1579(2) 0.0197(4) Uani 1 1 d . . .
H20 H 0.3630 -0.0965 0.0904 0.024 Uiso 1 1 calc R . .
C21 C 0.4085(2) 0.1137(2) 0.2080(2) 0.0173(3) Uani 1 1 d . . .
C22 C 0.1809(3) 0.2739(2) 0.4811(2) 0.0204(4) Uani 1 1 d . . .
H22 H 0.2015 0.3728 0.4688 0.025 Uiso 1 1 calc R . .
C23 C 0.2935(3) 0.2715(3) 0.6326(2) 0.0314(5) Uani 1 1 d . . .
H23A H 0.2775 0.1750 0.6469 0.047 Uiso 1 1 calc R . .
H23B H 0.2660 0.3410 0.7088 0.047 Uiso 1 1 calc R . .
H23C H 0.4090 0.2970 0.6391 0.047 Uiso 1 1 calc R . .
C24 C -0.0001(3) 0.2445(2) 0.4715(3) 0.0296(5) Uani 1 1 d . . .
H24A H -0.0702 0.2421 0.3726 0.044 Uiso 1 1 calc R . .
H24B H -0.0250 0.3207 0.5437 0.044 Uiso 1 1 calc R . .
H24C H -0.0215 0.1517 0.4922 0.044 Uiso 1 1 calc R . .
C25 C 0.5457(3) 0.1598(2) 0.1509(2) 0.0232(4) Uani 1 1 d . . .
H25 H 0.6152 0.2476 0.2247 0.028 Uiso 1 1 calc R . .
C26 C 0.6581(3) 0.0452(3) 0.1303(3) 0.0344(5) Uani 1 1 d . . .
H26A H 0.6976 0.0148 0.2212 0.052 Uiso 1 1 calc R . .
H26B H 0.7527 0.0852 0.1068 0.052 Uiso 1 1 calc R . .
H26C H 0.5960 -0.0377 0.0499 0.052 Uiso 1 1 calc R . .
C27 C 0.4706(3) 0.2008(3) 0.0060(2) 0.0322(5) Uani 1 1 d . . .
H27A H 0.3937 0.1190 -0.0655 0.048 Uiso 1 1 calc R . .
H27B H 0.5591 0.2267 -0.0327 0.048 Uiso 1 1 calc R . .
H27C H 0.4113 0.2829 0.0241 0.048 Uiso 1 1 calc R . .
N5 N 0.8891(3) 0.8316(2) 0.4347(3) 0.0387(5) Uani 1 1 d . . .
C28 C 0.8881(3) 0.7094(2) 0.3963(2) 0.0252(4) Uani 1 1 d . . .
C29 C 0.8945(3) 0.5562(2) 0.3485(2) 0.0249(4) Uani 1 1 d . . .
H29A H 0.8429 0.5045 0.4044 0.030 Uiso 1 1 calc R . .
H29B H 1.0113 0.5399 0.3698 0.030 Uiso 1 1 calc R . .
C30 C 0.8038(3) 0.4951(3) 0.1821(3) 0.0329(5) Uani 1 1 d . . .
H30A H 0.8158 0.3923 0.1529 0.040 Uiso 1 1 calc R . .
H30B H 0.6846 0.5016 0.1628 0.040 Uiso 1 1 calc R . .
C31 C 0.8692(3) 0.5735(3) 0.0903(3) 0.0309(5) Uani 1 1 d . . .
H31A H 0.8499 0.6738 0.1134 0.046 Uiso 1 1 calc R . .
H31B H 0.8125 0.5278 -0.0139 0.046 Uiso 1 1 calc R . .
H31C H 0.9881 0.5703 0.1115 0.046 Uiso 1 1 calc R . .
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 0.0000 0.0000 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N3 117.88(6) . . ?
N2 Cu1 Cl1 129.63(5) . . ?
N3 Cu1 Cl1 111.20(4) . . ?
N2 Cu1 N1 79.99(6) . . ?
N3 Cu1 N1 79.93(6) . . ?
Cl1 Cu1 N1 120.34(4) . . ?
C13 N1 C1 115.27(14) . . ?
C13 N1 C12 109.69(15) . . ?
C1 N1 C12 111.13(14) . . ?
C13 N1 Cu1 114.31(11) . . ?
C1 N1 Cu1 104.56(11) . . ?
C12 N1 Cu1 100.91(11) . . ?
C6 N2 C2 117.87(17) . . ?
C6 N2 Cu1 125.06(13) . . ?
C2 N2 Cu1 116.60(13) . . ?
C7 N3 C11 117.79(17) . . ?
C7 N3 Cu1 127.09(13) . . ?
C11 N3 Cu1 113.73(12) . . ?
C15 N4 C16 120.94(16) . . ?
C15 N4 H4 119.5 . . ?
C16 N4 H4 119.5 . . ?
N1 C1 C2 110.96(15) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C3 121.96(18) . . ?
N2 C2 C1 116.89(16) . . ?
C3 C2 C1 121.14(17) . . ?
C2 C3 C4 119.73(18) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.66(18) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C6 C5 C4 118.52(19) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
N2 C6 C5 123.24(19) . . ?
N2 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
N3 C7 C8 123.50(18) . . ?
N3 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C9 C8 C7 118.43(18) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 118.99(18) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 119.11(18) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
N3 C11 C10 122.13(17) . . ?
N3 C11 C12 115.44(17) . . ?
C10 C11 C12 122.42(17) . . ?
N1 C12 C11 110.89(14) . . ?
N1 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
N1 C13 C14 112.34(15) . . ?
N1 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 108.73(15) . . ?
C15 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O1 C15 N4 123.31(17) . . ?
O1 C15 C14 122.03(17) . . ?
N4 C15 C14 114.61(16) . . ?
C21 C16 C17 122.31(16) . . ?
C21 C16 N4 118.72(16) . . ?
C17 C16 N4 118.97(15) . . ?
C18 C17 C16 117.88(17) . . ?
C18 C17 C22 120.60(17) . . ?
C16 C17 C22 121.43(16) . . ?
C19 C18 C17 120.72(18) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.38(18) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.83(17) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 117.84(17) . . ?
C20 C21 C25 120.32(16) . . ?
C16 C21 C25 121.82(16) . . ?
C17 C22 C24 113.39(17) . . ?
C17 C22 C23 109.64(16) . . ?
C24 C22 C23 110.59(17) . . ?
C17 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 112.95(18) . . ?
C21 C25 C27 109.61(18) . . ?
C26 C25 C27 110.59(18) . . ?
C21 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C29 177.5(2) . . ?
C28 C29 C30 111.58(18) . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 112.43(19) . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.0190(16) . ?
Cu1 N3 2.0862(16) . ?
Cu1 Cl1 2.2517(4) . ?
Cu1 N1 2.2648(16) . ?
O1 C15 1.230(2) . ?
N1 C13 1.469(2) . ?
N1 C1 1.470(2) . ?
N1 C12 1.475(2) . ?
N2 C6 1.349(3) . ?
N2 C2 1.355(2) . ?
N3 C7 1.343(2) . ?
N3 C11 1.356(3) . ?
N4 C15 1.357(2) . ?
N4 C16 1.446(2) . ?
N4 H4 0.8800 . ?
C1 C2 1.520(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.387(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.509(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.538(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.522(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C21 1.407(2) . ?
C16 C17 1.406(3) . ?
C17 C18 1.399(3) . ?
C17 C22 1.524(2) . ?
C18 C19 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.518(3) . ?
C22 C24 1.523(3) . ?
C22 C23 1.531(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.532(3) . ?
C25 C27 1.539(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N5 C28 1.153(3) . ?
C28 C29 1.457(3) . ?
C29 C30 1.548(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.498(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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_site_symmetry_A
N4 H4 Cl1 0.88 2.41 3.2648(16) 164.8 .
