#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:38:45 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178435 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/56/4025603.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_4025603
loop_
_publ_author_name
'Kinkini Roy'
'Chun Wang'
'Mark D. Smith'
'Perry J. Pellechia'
'Linda S. Shimizu'
_publ_section_title
;
 Alkali Metal Ions As Probes of Structure and Recognition Properties of
 Macrocyclic Pyridyl Urea Hosts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5453
_journal_page_last               5460
_journal_paper_doi               10.1021/jo1009596
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C42 H60 N12 O3, 1.24(C H2 Cl2)'
_chemical_formula_sum            'C43.24 H62.48 Cl2.48 N12 O3'
_chemical_formula_weight         886.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                98.3160(10)
_cell_angle_beta                 101.9250(10)
_cell_angle_gamma                90.8480(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9600(4)
_cell_length_b                   13.0521(5)
_cell_length_c                   17.2061(6)
_cell_measurement_reflns_used    4830
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.781
_cell_measurement_theta_min      2.447
_cell_volume                     2380.37(15)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29520
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8427
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0691P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                5077
_reflns_number_total             8427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo1009596_si_006.cif
_cod_data_source_block           tri0908m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4025603
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
C1 C 0.6197(2) 0.85488(18) 0.39801(14) 0.0286(6) Uani 1 1 d . . .
C2 C 0.8279(2) 0.83557(18) 0.47756(16) 0.0360(6) Uani 1 1 d . . .
H2A H 0.8815 0.8653 0.4458 0.043 Uiso 1 1 calc R . .
H2B H 0.8703 0.8507 0.5349 0.043 Uiso 1 1 calc R . .
C3 C 0.7541(2) 0.70664(19) 0.36963(15) 0.0348(6) Uani 1 1 d . . .
H3A H 0.7296 0.6320 0.3536 0.042 Uiso 1 1 calc R . .
H3B H 0.8150 0.7240 0.3378 0.042 Uiso 1 1 calc R . .
C4 C 0.7668(2) 0.65945(18) 0.50683(15) 0.0343(6) Uani 1 1 d D . .
C5 C 0.6290(3) 0.6664(2) 0.5079(2) 0.0563(9) Uani 1 1 d D . .
H5A H 0.6118 0.7379 0.5275 0.085 Uiso 1 1 calc R . .
H5B H 0.6069 0.6203 0.5436 0.085 Uiso 1 1 calc R . .
H5C H 0.5794 0.6455 0.4534 0.085 Uiso 1 1 calc R . .
C6 C 0.8433(3) 0.6900(2) 0.59161(16) 0.0485(8) Uani 1 1 d D . .
H6A H 0.9324 0.6888 0.5907 0.073 Uiso 1 1 calc R . .
H6B H 0.8236 0.6409 0.6258 0.073 Uiso 1 1 calc R . .
H6C H 0.8233 0.7600 0.6130 0.073 Uiso 1 1 calc R . .
C7 C 0.7929(3) 0.54634(19) 0.47882(18) 0.0545(8) Uani 1 1 d D . .
H7A H 0.7419 0.5232 0.4250 0.082 Uiso 1 1 calc R . .
H7B H 0.7720 0.5025 0.5163 0.082 Uiso 1 1 calc R . .
H7C H 0.8815 0.5411 0.4772 0.082 Uiso 1 1 calc R . .
C8 C 0.5596(2) 0.73433(19) 0.27238(14) 0.0353(6) Uani 1 1 d . . .
H8A H 0.6089 0.7275 0.2299 0.042 Uiso 1 1 calc R . .
H8B H 0.4978 0.7876 0.2611 0.042 Uiso 1 1 calc R . .
C9 C 0.4921(2) 0.6324(2) 0.27018(14) 0.0335(6) Uani 1 1 d . . .
C10 C 0.3927(2) 0.6255(2) 0.30693(16) 0.0417(7) Uani 1 1 d . . .
H10 H 0.3625 0.6860 0.3331 0.050 Uiso 1 1 calc R . .
C11 C 0.3378(3) 0.5290(2) 0.30511(17) 0.0466(7) Uani 1 1 d . . .
H11 H 0.2695 0.5220 0.3304 0.056 Uiso 1 1 calc R . .
C12 C 0.3834(3) 0.4431(2) 0.26613(17) 0.0459(7) Uani 1 1 d . . .
H12 H 0.3471 0.3761 0.2642 0.055 Uiso 1 1 calc R . .
C13 C 0.4823(2) 0.4557(2) 0.22994(15) 0.0365(6) Uani 1 1 d . . .
C14 C 0.5345(3) 0.3631(2) 0.18539(18) 0.0472(8) Uani 1 1 d . . .
H14A H 0.5661 0.3153 0.2239 0.057 Uiso 1 1 calc R . .
H14B H 0.4656 0.3258 0.1441 0.057 Uiso 1 1 calc R . .
C15 C 0.7517(3) 0.40762(19) 0.19431(16) 0.0360(6) Uani 1 1 d . . .
C16 C 0.5961(3) 0.4378(2) 0.07398(16) 0.0475(8) Uani 1 1 d . . .
H16A H 0.5268 0.3954 0.0367 0.057 Uiso 1 1 calc R . .
H16B H 0.5646 0.5069 0.0893 0.057 Uiso 1 1 calc R . .
C17 C 0.7966(3) 0.5064(2) 0.09046(17) 0.0478(8) Uani 1 1 d . . .
H17A H 0.7703 0.5770 0.1069 0.057 Uiso 1 1 calc R . .
H17B H 0.8687 0.5130 0.0648 0.057 Uiso 1 1 calc R . .
C18 C 0.7297(3) 0.3605(2) -0.02102(17) 0.0559(9) Uani 1 1 d . . .
C19 C 0.8175(4) 0.2862(3) 0.02108(19) 0.0760(11) Uani 1 1 d . . .
H19A H 0.8983 0.3223 0.0456 0.114 Uiso 1 1 calc R . .
H19B H 0.8293 0.2269 -0.0182 0.114 Uiso 1 1 calc R . .
H19C H 0.7812 0.2616 0.0629 0.114 Uiso 1 1 calc R . .
C20 C 0.6093(4) 0.2978(3) -0.0652(2) 0.0926(14) Uani 1 1 d . . .
H20A H 0.5762 0.2616 -0.0274 0.139 Uiso 1 1 calc R . .
H20B H 0.6275 0.2471 -0.1087 0.139 Uiso 1 1 calc R . .
H20C H 0.5473 0.3448 -0.0878 0.139 Uiso 1 1 calc R . .
C21 C 0.7851(4) 0.4052(4) -0.0826(2) 0.1113(17) Uani 1 1 d . . .
H21A H 0.7279 0.4540 -0.1074 0.167 Uiso 1 1 calc R . .
H21B H 0.7982 0.3491 -0.1241 0.167 Uiso 1 1 calc R . .
H21C H 0.8652 0.4415 -0.0565 0.167 Uiso 1 1 calc R . .
C22 C 0.9663(3) 0.4631(2) 0.20291(16) 0.0412(7) Uani 1 1 d . . .
H22A H 1.0185 0.4579 0.1621 0.049 Uiso 1 1 calc R . .
H22B H 0.9834 0.4034 0.2325 0.049 Uiso 1 1 calc R . .
C23 C 1.0039(2) 0.5616(2) 0.26088(17) 0.0380(7) Uani 1 1 d . . .
C24 C 1.0198(2) 0.5646(2) 0.34253(17) 0.0467(7) Uani 1 1 d . . .
H24 H 1.0039 0.5040 0.3641 0.056 Uiso 1 1 calc R . .
C25 C 1.0587(3) 0.6558(3) 0.39239(19) 0.0580(9) Uani 1 1 d . . .
H25 H 1.0724 0.6590 0.4491 0.070 Uiso 1 1 calc R . .
C26 C 1.0777(3) 0.7427(3) 0.3591(2) 0.0597(10) Uani 1 1 d . . .
H26 H 1.1043 0.8070 0.3925 0.072 Uiso 1 1 calc R . .
C27 C 1.0576(3) 0.7355(2) 0.2765(2) 0.0517(8) Uani 1 1 d . . .
C28 C 1.0697(3) 0.8290(2) 0.2359(2) 0.0707(11) Uani 1 1 d . . .
H28A H 1.1445 0.8722 0.2655 0.085 Uiso 1 1 calc R . .
H28B H 1.0810 0.8059 0.1805 0.085 Uiso 1 1 calc R . .
C29 C 0.9690(3) 0.9882(2) 0.27639(16) 0.0362(6) Uani 1 1 d . A .
C30 C 0.8426(3) 0.8398(2) 0.18525(19) 0.0584(9) Uani 1 1 d . A .
H30A H 0.8594 0.7979 0.1362 0.070 Uiso 1 1 calc R . .
H30B H 0.8105 0.7919 0.2168 0.070 Uiso 1 1 calc R . .
C31 C 0.7414(3) 0.9799(2) 0.23330(19) 0.0544(8) Uani 1 1 d . A .
H31A H 0.7149 0.9401 0.2722 0.065 Uiso 1 1 calc R . .
H31B H 0.6769 1.0303 0.2192 0.065 Uiso 1 1 calc R . .
C32A C 0.7308(8) 0.9744(7) 0.0925(4) 0.051(2) Uiso 0.407(9) 1 d PD A 1
C33A C 0.8558(8) 1.0175(8) 0.0827(6) 0.057(3) Uiso 0.407(9) 1 d PD A 1
H33A H 0.9172 0.9637 0.0875 0.086 Uiso 0.407(9) 1 calc PR A 1
H33B H 0.8846 1.0771 0.1246 0.086 Uiso 0.407(9) 1 calc PR A 1
H33C H 0.8459 1.0395 0.0298 0.086 Uiso 0.407(9) 1 calc PR A 1
C34A C 0.6605(11) 0.8979(8) 0.0227(5) 0.082(4) Uiso 0.407(9) 1 d PD A 1
H34A H 0.6715 0.8274 0.0353 0.123 Uiso 0.407(9) 1 calc PR A 1
H34B H 0.6929 0.9046 -0.0254 0.123 Uiso 0.407(9) 1 calc PR A 1
H34C H 0.5716 0.9123 0.0129 0.123 Uiso 0.407(9) 1 calc PR A 1
C35A C 0.6475(8) 1.0709(8) 0.0982(6) 0.069(3) Uiso 0.407(9) 1 d PD A 1
H35A H 0.6209 1.0911 0.0447 0.104 Uiso 0.407(9) 1 calc PR A 1
H35B H 0.6957 1.1288 0.1349 0.104 Uiso 0.407(9) 1 calc PR A 1
H35C H 0.5738 1.0532 0.1184 0.104 Uiso 0.407(9) 1 calc PR A 1
C32B C 0.7645(6) 0.9378(5) 0.0822(3) 0.0540(18) Uiso 0.593(9) 1 d PD A 2
C33B C 0.8878(6) 0.9849(6) 0.0791(4) 0.065(2) Uiso 0.593(9) 1 d PD A 2
H33D H 0.9075 1.0470 0.1197 0.098 Uiso 0.593(9) 1 calc PR A 2
H33E H 0.8844 1.0039 0.0256 0.098 Uiso 0.593(9) 1 calc PR A 2
H33F H 0.9525 0.9348 0.0899 0.098 Uiso 0.593(9) 1 calc PR A 2
C34B C 0.7284(7) 0.8472(5) 0.0159(4) 0.076(2) Uiso 0.593(9) 1 d PD A 2
H34D H 0.7899 0.7938 0.0236 0.113 Uiso 0.593(9) 1 calc PR A 2
H34E H 0.7261 0.8703 -0.0361 0.113 Uiso 0.593(9) 1 calc PR A 2
H34F H 0.6458 0.8184 0.0170 0.113 Uiso 0.593(9) 1 calc PR A 2
C35B C 0.6644(6) 1.0182(6) 0.0688(4) 0.070(2) Uiso 0.593(9) 1 d PD A 2
H35D H 0.5915 0.9975 0.0887 0.105 Uiso 0.593(9) 1 calc PR A 2
H35E H 0.6395 1.0222 0.0113 0.105 Uiso 0.593(9) 1 calc PR A 2
H35F H 0.6982 1.0861 0.0979 0.105 Uiso 0.593(9) 1 calc PR A 2
C36 C 0.8597(3) 1.1406(2) 0.31348(19) 0.0501(8) Uani 1 1 d . A .
H36A H 0.8242 1.1860 0.2739 0.060 Uiso 1 1 calc R . .
H36B H 0.9470 1.1658 0.3370 0.060 Uiso 1 1 calc R . .
C37 C 0.7866(2) 1.15139(19) 0.37969(16) 0.0352(6) Uani 1 1 d . . .
C38 C 0.7357(2) 1.24530(19) 0.40057(16) 0.0368(7) Uani 1 1 d . . .
H38 H 0.7471 1.3028 0.3742 0.044 Uiso 1 1 calc R . .
C39 C 0.6682(2) 1.25376(19) 0.46023(16) 0.0381(7) Uani 1 1 d . . .
H39 H 0.6331 1.3175 0.4762 0.046 Uiso 1 1 calc R . .
C40 C 0.6524(2) 1.16786(18) 0.49652(15) 0.0348(6) Uani 1 1 d . . .
H40 H 0.6044 1.1712 0.5369 0.042 Uiso 1 1 calc R . .
C41 C 0.7073(2) 1.07743(18) 0.47315(15) 0.0306(6) Uani 1 1 d . . .
C42 C 0.6953(3) 0.98408(17) 0.51429(14) 0.0331(6) Uani 1 1 d . . .
H42A H 0.7601 0.9913 0.5645 0.040 Uiso 1 1 calc R . .
H42B H 0.6129 0.9837 0.5294 0.040 Uiso 1 1 calc R . .
N1 N 0.70732(19) 0.88503(14) 0.46612(11) 0.0292(5) Uani 1 1 d . . .
N2 N 0.81325(19) 0.72448(15) 0.45317(12) 0.0324(5) Uani 1 1 d . . .
N3 N 0.64251(19) 0.76775(15) 0.35009(12) 0.0324(5) Uani 1 1 d . . .
N4 N 0.5376(2) 0.54902(16) 0.23209(12) 0.0346(5) Uani 1 1 d . . .
N5 N 0.6341(2) 0.38861(16) 0.14657(13) 0.0387(6) Uani 1 1 d . . .
N6 N 0.6960(2) 0.44971(16) 0.03303(12) 0.0398(6) Uani 1 1 d . . .
N7 N 0.8358(2) 0.45611(15) 0.16230(12) 0.0361(5) Uani 1 1 d . . .
N8 N 1.0214(2) 0.64602(17) 0.22693(14) 0.0438(6) Uani 1 1 d . . .
N9 N 0.9600(2) 0.89065(17) 0.23290(15) 0.0492(6) Uani 1 1 d . . .
N10 N 0.7490(3) 0.9104(2) 0.16244(14) 0.0601(8) Uani 1 1 d D . .
N11 N 0.8605(2) 1.03700(16) 0.27181(13) 0.0387(6) Uani 1 1 d . . .
N12 N 0.7743(2) 1.06825(15) 0.41550(13) 0.0357(5) Uani 1 1 d . . .
O1 O 0.52310(16) 0.90267(12) 0.38124(10) 0.0342(4) Uani 1 1 d . . .
O2 O 0.78117(19) 0.37696(15) 0.25938(11) 0.0500(5) Uani 1 1 d . . .
O3 O 1.07026(17) 1.02834(13) 0.31472(11) 0.0443(5) Uani 1 1 d . . .
C43 C 0.3462(3) 0.0342(2) 0.26862(17) 0.0514(8) Uani 1 1 d . . .
H43A H 0.2632 0.0457 0.2817 0.062 Uiso 1 1 calc R . .
H43B H 0.3924 -0.0088 0.3068 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.32681(11) -0.03236(8) 0.17090(6) 0.0924(4) Uani 1 1 d . . .
Cl2 Cl 0.42647(11) 0.15210(8) 0.28013(8) 0.1038(4) Uani 1 1 d . . .
C44 C 0.1415(14) 0.1980(11) 0.1017(8) 0.069(4) Uiso 0.2367(19) 1 d P B 3
H44A H 0.0704 0.1605 0.0624 0.083 Uiso 0.2367(19) 1 calc PR B 3
H44B H 0.2144 0.1539 0.1031 0.083 Uiso 0.2367(19) 1 calc PR B 3
Cl3 Cl 0.1761(4) 0.3146(3) 0.0680(2) 0.0705(13) Uiso 0.2367(19) 1 d P B 3
Cl4 Cl 0.1053(3) 0.2143(2) 0.1941(2) 0.0567(12) Uiso 0.2367(19) 1 d P B 3
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'
O O 0.0106 0.0060 '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'
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
O1 C1 N1 121.8(2) . . ?
O1 C1 N3 121.9(2) . . ?
N1 C1 N3 116.2(2) . . ?
N2 C2 N1 111.8(2) . . ?
N2 C2 H2A 109.2 . . ?
N1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
N1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 N3 113.4(2) . . ?
N2 C3 H3A 108.9 . . ?
N3 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
N3 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N2 C4 C6 108.3(2) . . ?
N2 C4 C5 115.3(2) . . ?
C6 C4 C5 109.3(2) . . ?
N2 C4 C7 107.4(2) . . ?
C6 C4 C7 107.4(2) . . ?
C5 C4 C7 108.8(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 111.7(2) . . ?
N3 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N3 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N4 C9 C10 122.7(2) . . ?
N4 C9 C8 115.6(2) . . ?
C10 C9 C8 121.7(2) . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N4 C13 C12 122.3(2) . . ?
N4 C13 C14 116.8(2) . . ?
C12 C13 C14 120.9(2) . . ?
N5 C14 C13 114.8(2) . . ?
N5 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
N5 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
O2 C15 N7 121.9(3) . . ?
O2 C15 N5 122.2(2) . . ?
N7 C15 N5 115.8(2) . . ?
N6 C16 N5 113.1(2) . . ?
N6 C16 H16A 109.0 . . ?
N5 C16 H16A 109.0 . . ?
N6 C16 H16B 109.0 . . ?
N5 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N6 C17 N7 112.5(2) . . ?
N6 C17 H17A 109.1 . . ?
N7 C17 H17A 109.1 . . ?
N6 C17 H17B 109.1 . . ?
N7 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
N6 C18 C21 106.6(3) . . ?
N6 C18 C19 114.9(2) . . ?
C21 C18 C19 111.4(3) . . ?
N6 C18 C20 108.4(3) . . ?
C21 C18 C20 107.8(3) . . ?
C19 C18 C20 107.5(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 113.8(2) . . ?
N7 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
N7 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
N8 C23 C24 122.8(3) . . ?
N8 C23 C22 115.2(2) . . ?
C24 C23 C22 122.1(3) . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 118.9(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C27 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
N8 C27 C26 122.5(3) . . ?
N8 C27 C28 115.5(3) . . ?
C26 C27 C28 121.9(3) . . ?
N9 C28 C27 111.3(2) . . ?
N9 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
N9 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
O3 C29 N11 123.2(2) . . ?
O3 C29 N9 121.6(3) . . ?
N11 C29 N9 115.2(2) . . ?
N10 C30 N9 113.5(2) . . ?
N10 C30 H30A 108.9 . . ?
N9 C30 H30A 108.9 . . ?
N10 C30 H30B 108.9 . . ?
N9 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
N10 C31 N11 113.1(2) . . ?
N10 C31 H31A 109.0 . . ?
N11 C31 H31A 109.0 . . ?
N10 C31 H31B 109.0 . . ?
N11 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C34A C32A C33A 115.8(7) . . ?
C34A C32A N10 102.4(6) . . ?
C33A C32A N10 110.9(6) . . ?
C34A C32A C35A 105.8(7) . . ?
C33A C32A C35A 104.8(6) . . ?
N10 C32A C35A 117.4(6) . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32A C34A H34A 109.5 . . ?
C32A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C32A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32A C35A H35A 109.5 . . ?
C32A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C32A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33B C32B C34B 110.0(5) . . ?
C33B C32B N10 117.0(5) . . ?
C34B C32B N10 111.6(4) . . ?
C33B C32B C35B 109.3(5) . . ?
C34B C32B C35B 107.7(5) . . ?
N10 C32B C35B 100.6(5) . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32B C34B H34D 109.5 . . ?
C32B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C32B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C32B C35B H35D 109.5 . . ?
C32B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C32B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
N11 C36 C37 114.8(2) . . ?
N11 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
N11 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.5 . . ?
N12 C37 C38 123.0(2) . . ?
N12 C37 C36 117.7(2) . . ?
C38 C37 C36 119.3(2) . . ?
C39 C38 C37 118.7(2) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 118.9(2) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C41 C40 C39 118.9(2) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
N12 C41 C40 122.8(2) . . ?
N12 C41 C42 117.4(2) . . ?
C40 C41 C42 119.7(2) . . ?
N1 C42 C41 114.6(2) . . ?
N1 C42 H42A 108.6 . . ?
C41 C42 H42A 108.6 . . ?
N1 C42 H42B 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C1 N1 C42 118.4(2) . . ?
C1 N1 C2 119.7(2) . . ?
C42 N1 C2 119.5(2) . . ?
C3 N2 C2 107.14(19) . . ?
C3 N2 C4 117.26(19) . . ?
C2 N2 C4 118.73(19) . . ?
C1 N3 C8 120.3(2) . . ?
C1 N3 C3 123.5(2) . . ?
C8 N3 C3 116.14(19) . . ?
C9 N4 C13 118.0(2) . . ?
C15 N5 C14 117.1(2) . . ?
C15 N5 C16 120.9(2) . . ?
C14 N5 C16 115.8(2) . . ?
C17 N6 C16 107.0(2) . . ?
C17 N6 C18 116.7(2) . . ?
C16 N6 C18 120.0(2) . . ?
C15 N7 C22 118.8(2) . . ?
C15 N7 C17 121.6(2) . . ?
C22 N7 C17 119.6(2) . . ?
C27 N8 C23 117.3(3) . . ?
C29 N9 C28 120.1(2) . . ?
C29 N9 C30 123.9(3) . . ?
C28 N9 C30 115.9(2) . . ?
C30 N10 C31 107.1(2) . . ?
C30 N10 C32B 106.9(4) . . ?
C31 N10 C32B 127.6(3) . . ?
C30 N10 C32A 129.6(4) . . ?
C31 N10 C32A 107.1(4) . . ?
C29 N11 C36 119.8(2) . . ?
C29 N11 C31 120.1(2) . . ?
C36 N11 C31 119.6(2) . . ?
C37 N12 C41 117.6(2) . . ?
Cl2 C43 Cl1 111.95(16) . . ?
Cl2 C43 H43A 109.2 . . ?
Cl1 C43 H43A 109.2 . . ?
Cl2 C43 H43B 109.2 . . ?
Cl1 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
Cl4 C44 Cl3 114.4(8) . . ?
Cl4 C44 H44A 108.7 . . ?
Cl3 C44 H44A 108.7 . . ?
Cl4 C44 H44B 108.7 . . ?
Cl3 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
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
C1 O1 1.241(3) . ?
C1 N1 1.357(3) . ?
C1 N3 1.363(3) . ?
C2 N2 1.447(3) . ?
C2 N1 1.469(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.433(3) . ?
C3 N3 1.477(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.497(3) . ?
C4 C6 1.519(3) . ?
C4 C5 1.519(4) . ?
C4 C7 1.535(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.456(3) . ?
C8 C9 1.505(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N4 1.344(3) . ?
C9 C10 1.376(3) . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(4) . ?
C12 H12 0.9500 . ?
C13 N4 1.345(3) . ?
C13 C14 1.519(4) . ?
C14 N5 1.450(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O2 1.226(3) . ?
C15 N7 1.359(3) . ?
C15 N5 1.375(3) . ?
C16 N6 1.436(3) . ?
C16 N5 1.474(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N6 1.433(3) . ?
C17 N7 1.472(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N6 1.483(3) . ?
C18 C21 1.505(5) . ?
C18 C19 1.528(4) . ?
C18 C20 1.538(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N7 1.451(3) . ?
C22 C23 1.504(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N8 1.348(3) . ?
C23 C24 1.374(4) . ?
C24 C25 1.369(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 N8 1.344(3) . ?
C27 C28 1.509(4) . ?
C28 N9 1.453(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O3 1.234(3) . ?
C29 N11 1.351(3) . ?
C29 N9 1.371(3) . ?
C30 N10 1.422(4) . ?
C30 N9 1.467(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N10 1.429(4) . ?
C31 N11 1.472(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32A C34A 1.510(10) . ?
C32A C33A 1.523(9) . ?
C32A N10 1.543(7) . ?
C32A C35A 1.570(11) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C32B C33B 1.491(7) . ?
C32B C34B 1.505(7) . ?
C32B N10 1.517(5) . ?
C32B C35B 1.535(8) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36 N11 1.437(3) . ?
C36 C37 1.514(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N12 1.341(3) . ?
C37 C38 1.385(3) . ?
C38 C39 1.377(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(3) . ?
C40 H40 0.9500 . ?
C41 N12 1.345(3) . ?
C41 C42 1.512(3) . ?
C42 N1 1.455(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 Cl2 1.727(3) . ?
C43 Cl1 1.747(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 Cl4 1.701(14) . ?
C44 Cl3 1.769(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C8 C9 N4 -101.9(3) . . . . ?
N3 C8 C9 C10 76.4(3) . . . . ?
N4 C9 C10 C11 0.4(4) . . . . ?
C8 C9 C10 C11 -177.7(2) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 N4 0.9(4) . . . . ?
C11 C12 C13 C14 -179.2(3) . . . . ?
N4 C13 C14 N5 -3.3(4) . . . . ?
C12 C13 C14 N5 176.8(3) . . . . ?
N7 C22 C23 N8 -77.5(3) . . . . ?
N7 C22 C23 C24 102.8(3) . . . . ?
N8 C23 C24 C25 -2.2(4) . . . . ?
C22 C23 C24 C25 177.5(2) . . . . ?
C23 C24 C25 C26 1.7(4) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C25 C26 C27 N8 -0.8(4) . . . . ?
C25 C26 C27 C28 176.6(3) . . . . ?
N8 C27 C28 N9 98.9(3) . . . . ?
C26 C27 C28 N9 -78.6(4) . . . . ?
N11 C36 C37 N12 26.6(4) . . . . ?
N11 C36 C37 C38 -153.4(2) . . . . ?
N12 C37 C38 C39 -0.7(4) . . . . ?
C36 C37 C38 C39 179.3(2) . . . . ?
C37 C38 C39 C40 -0.8(4) . . . . ?
C38 C39 C40 C41 1.6(4) . . . . ?
C39 C40 C41 N12 -1.1(4) . . . . ?
C39 C40 C41 C42 177.6(2) . . . . ?
N12 C41 C42 N1 -26.2(3) . . . . ?
C40 C41 C42 N1 155.1(2) . . . . ?
O1 C1 N1 C42 -8.9(3) . . . . ?
N3 C1 N1 C42 172.6(2) . . . . ?
O1 C1 N1 C2 -171.0(2) . . . . ?
N3 C1 N1 C2 10.5(3) . . . . ?
C41 C42 N1 C1 -64.6(3) . . . . ?
C41 C42 N1 C2 97.6(3) . . . . ?
N2 C2 N1 C1 -42.6(3) . . . . ?
N2 C2 N1 C42 155.5(2) . . . . ?
N3 C3 N2 C2 -48.9(3) . . . . ?
N3 C3 N2 C4 87.5(3) . . . . ?
N1 C2 N2 C3 60.1(3) . . . . ?
N1 C2 N2 C4 -75.6(3) . . . . ?
C6 C4 N2 C3 179.1(2) . . . . ?
C5 C4 N2 C3 -58.0(3) . . . . ?
C7 C4 N2 C3 63.4(3) . . . . ?
C6 C4 N2 C2 -49.5(3) . . . . ?
C5 C4 N2 C2 73.3(3) . . . . ?
C7 C4 N2 C2 -165.3(2) . . . . ?
O1 C1 N3 C8 6.9(3) . . . . ?
N1 C1 N3 C8 -174.6(2) . . . . ?
O1 C1 N3 C3 -177.6(2) . . . . ?
N1 C1 N3 C3 0.9(3) . . . . ?
C9 C8 N3 C1 -114.5(2) . . . . ?
C9 C8 N3 C3 69.7(3) . . . . ?
N2 C3 N3 C1 20.1(3) . . . . ?
N2 C3 N3 C8 -164.3(2) . . . . ?
C10 C9 N4 C13 0.3(4) . . . . ?
C8 C9 N4 C13 178.6(2) . . . . ?
C12 C13 N4 C9 -1.0(4) . . . . ?
C14 C13 N4 C9 179.1(2) . . . . ?
O2 C15 N5 C14 20.5(3) . . . . ?
N7 C15 N5 C14 -164.0(2) . . . . ?
O2 C15 N5 C16 171.8(2) . . . . ?
N7 C15 N5 C16 -12.7(3) . . . . ?
C13 C14 N5 C15 80.1(3) . . . . ?
C13 C14 N5 C16 -72.7(3) . . . . ?
N6 C16 N5 C15 35.4(3) . . . . ?
N6 C16 N5 C14 -173.0(2) . . . . ?
N7 C17 N6 C16 56.1(3) . . . . ?
N7 C17 N6 C18 -81.5(3) . . . . ?
N5 C16 N6 C17 -55.4(3) . . . . ?
N5 C16 N6 C18 80.5(3) . . . . ?
C21 C18 N6 C17 -75.6(3) . . . . ?
C19 C18 N6 C17 48.4(4) . . . . ?
C20 C18 N6 C17 168.6(3) . . . . ?
C21 C18 N6 C16 152.6(3) . . . . ?
C19 C18 N6 C16 -83.5(4) . . . . ?
C20 C18 N6 C16 36.8(3) . . . . ?
O2 C15 N7 C22 5.8(4) . . . . ?
N5 C15 N7 C22 -169.7(2) . . . . ?
O2 C15 N7 C17 -170.8(2) . . . . ?
N5 C15 N7 C17 13.7(3) . . . . ?
C23 C22 N7 C15 -93.3(3) . . . . ?
C23 C22 N7 C17 83.3(3) . . . . ?
N6 C17 N7 C15 -37.4(3) . . . . ?
N6 C17 N7 C22 146.1(2) . . . . ?
C26 C27 N8 C23 0.5(4) . . . . ?
C28 C27 N8 C23 -177.1(2) . . . . ?
C24 C23 N8 C27 1.0(4) . . . . ?
C22 C23 N8 C27 -178.7(2) . . . . ?
O3 C29 N9 C28 4.6(4) . . . . ?
N11 C29 N9 C28 -177.4(3) . . . . ?
O3 C29 N9 C30 -179.0(3) . . . . ?
N11 C29 N9 C30 -1.0(4) . . . . ?
C27 C28 N9 C29 113.0(3) . . . . ?
C27 C28 N9 C30 -63.7(4) . . . . ?
N10 C30 N9 C29 22.7(4) . . . . ?
N10 C30 N9 C28 -160.7(3) . . . . ?
N9 C30 N10 C31 -49.6(3) . . . . ?
N9 C30 N10 C32B 90.0(3) . . . . ?
N9 C30 N10 C32A 81.2(5) . . . . ?
N11 C31 N10 C30 58.6(3) . . . . ?
N11 C31 N10 C32B -69.8(5) . . . . ?
N11 C31 N10 C32A -83.8(4) . . . . ?
C33B C32B N10 C30 -58.4(6) . . . . ?
C34B C32B N10 C30 69.5(5) . . . . ?
C35B C32B N10 C30 -176.5(3) . . . . ?
C33B C32B N10 C31 70.1(7) . . . . ?
C34B C32B N10 C31 -162.0(4) . . . . ?
C35B C32B N10 C31 -48.1(5) . . . . ?
C33B C32B N10 C32A 104.9(11) . . . . ?
C34B C32B N10 C32A -127.2(11) . . . . ?
C35B C32B N10 C32A -13.3(9) . . . . ?
C34A C32A N10 C30 84.0(7) . . . . ?
C33A C32A N10 C30 -40.2(8) . . . . ?
C35A C32A N10 C30 -160.6(5) . . . . ?
C34A C32A N10 C31 -145.2(6) . . . . ?
C33A C32A N10 C31 90.7(7) . . . . ?
C35A C32A N10 C31 -29.8(7) . . . . ?
C34A C32A N10 C32B 63.0(9) . . . . ?
C33A C32A N10 C32B -61.1(10) . . . . ?
C35A C32A N10 C32B 178.4(14) . . . . ?
O3 C29 N11 C36 -0.5(4) . . . . ?
N9 C29 N11 C36 -178.5(2) . . . . ?
O3 C29 N11 C31 -172.5(2) . . . . ?
N9 C29 N11 C31 9.5(4) . . . . ?
C37 C36 N11 C29 -115.7(3) . . . . ?
C37 C36 N11 C31 56.3(3) . . . . ?
N10 C31 N11 C29 -40.3(4) . . . . ?
N10 C31 N11 C36 147.7(3) . . . . ?
C38 C37 N12 C41 1.3(4) . . . . ?
C36 C37 N12 C41 -178.7(2) . . . . ?
C40 C41 N12 C37 -0.4(4) . . . . ?
C42 C41 N12 C37 -179.1(2) . . . . ?
