#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:32:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179145 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/06/4310627.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_4310627
loop_
_publ_author_name
'Jacqueline M. Veauthier'
'Won-Seob Cho'
'Vincent M. Lynch'
'Jonathan L. Sessler'
_publ_section_title
;
 Calix[4]pyrrole Schiff Base Macrocycles. Novel Binucleating Ligands for
 μ-Oxo Iron Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1220
_journal_page_last               1228
_journal_paper_doi               10.1021/ic0352001
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C49 H57 Cl2 Fe2 N8 O'
_chemical_formula_weight         956.63
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.606(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8779(6)
_cell_length_b                   15.3460(7)
_cell_length_c                   18.5817(8)
_cell_measurement_reflns_used    8293
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     4802.4(4)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement
;
XL SHELXTL/PC, Siemens Analytical
PLATON98,  Spek, A. L., Utrecht University, Utrecht, The Netherlands. 

;
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0860
_diffrn_reflns_av_sigmaI/netI    0.1301
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15560
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8382
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      2.008
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.1066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                5147
_reflns_number_total             8382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0352001si20031126_125539_5.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4802.4(3)
_cod_database_code               4310627
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Fe1 Fe 0.12411(6) 0.18812(6) 0.49831(5) 0.0276(3) Uani 1 1 d . . .
Fe2 Fe 0.27606(6) 0.06981(6) 0.44817(5) 0.0285(3) Uani 1 1 d . . .
Cl1 Cl 0.11079(11) 0.32884(10) 0.45916(8) 0.0344(5) Uani 1 1 d . . .
Cl2 Cl 0.28308(11) 0.10590(10) 0.33222(8) 0.0302(5) Uani 1 1 d . . .
O1 O 0.2004(3) 0.1272(2) 0.4750(2) 0.0263(11) Uani 1 1 d . . .
N1 N 0.0182(3) 0.1521(3) 0.4136(3) 0.0296(14) Uani 1 1 d . . .
N2 N 0.0629(3) 0.1300(3) 0.5611(2) 0.0245(14) Uani 1 1 d . . .
N3 N 0.1891(3) 0.2241(3) 0.6188(3) 0.0244(13) Uani 1 1 d . . .
N4 N 0.2959(3) 0.2858(3) 0.5510(3) 0.0307(15) Uani 1 1 d . . .
H4N H 0.2867 0.2284 0.5432 0.037 Uiso 1 1 d R . .
N5 N 0.3819(4) 0.1359(3) 0.5045(3) 0.0388(16) Uani 1 1 d . . .
N6 N 0.3466(4) -0.0252(3) 0.5155(3) 0.0324(15) Uani 1 1 d . . .
N7 N 0.2127(3) -0.0542(3) 0.4054(3) 0.0316(15) Uani 1 1 d . . .
N8 N 0.1010(3) 0.0660(3) 0.3172(3) 0.0337(15) Uani 1 1 d . . .
H8N H 0.1168 0.0786 0.3673 0.040 Uiso 1 1 d R . .
C1 C -0.0258(4) 0.1666(4) 0.3396(3) 0.0314(18) Uani 1 1 d . . .
C2 C -0.1044(4) 0.1380(4) 0.3204(3) 0.0299(18) Uani 1 1 d . . .
C3 C -0.1115(4) 0.1032(4) 0.3858(4) 0.0293(17) Uani 1 1 d . . .
C4 C -0.0360(4) 0.1139(4) 0.4423(3) 0.0323(18) Uani 1 1 d . . .
C5 C -0.0092(4) 0.1020(4) 0.5236(3) 0.0319(18) Uani 1 1 d . . .
H5 H -0.0423 0.0756 0.5489 0.038 Uiso 1 1 d R . .
C6 C 0.0944(4) 0.1275(4) 0.6412(4) 0.0319(18) Uani 1 1 d . . .
C7 C 0.0642(4) 0.0802(4) 0.6899(3) 0.0345(18) Uani 1 1 d . . .
H7 H 0.0180 0.0441 0.6696 0.041 Uiso 1 1 d R . .
C8 C 0.1038(5) 0.0857(4) 0.7695(4) 0.039(2) Uani 1 1 d . . .
H8 H 0.0840 0.0539 0.8038 0.047 Uiso 1 1 d R . .
C9 C 0.1702(5) 0.1362(4) 0.7986(4) 0.0357(19) Uani 1 1 d . . .
H9 H 0.1961 0.1382 0.8530 0.043 Uiso 1 1 d R . .
C10 C 0.1996(4) 0.1829(4) 0.7529(3) 0.0320(18) Uani 1 1 d . . .
H10 H 0.2460 0.2184 0.7738 0.038 Uiso 1 1 d R . .
C11 C 0.1611(4) 0.1801(4) 0.6728(3) 0.0292(17) Uani 1 1 d . . .
C12 C 0.2265(4) 0.2978(4) 0.6412(3) 0.0352(19) Uani 1 1 d . . .
H12 H 0.2227 0.3273 0.6854 0.042 Uiso 1 1 d R . .
C13 C 0.2725(4) 0.3356(4) 0.6012(3) 0.0319(18) Uani 1 1 d . . .
C14 C 0.3004(4) 0.4210(4) 0.5976(3) 0.0334(18) Uani 1 1 d . . .
C15 C 0.3379(4) 0.4203(4) 0.5422(3) 0.0344(19) Uani 1 1 d . . .
C16 C 0.3341(4) 0.3356(4) 0.5151(3) 0.0330(18) Uani 1 1 d . . .
C17 C 0.3708(4) 0.2914(4) 0.4612(4) 0.0369(19) Uani 1 1 d . . .
H17A H 0.3301 0.2730 0.4153 0.044 Uiso 1 1 d R . .
H17B H 0.4050 0.3319 0.4480 0.044 Uiso 1 1 d R . .
C18 C 0.4195(4) 0.2136(4) 0.5030(4) 0.0330(18) Uani 1 1 d . . .
C19 C 0.4985(4) 0.2121(5) 0.5477(4) 0.0373(19) Uani 1 1 d . . .
C20 C 0.5146(5) 0.1290(5) 0.5791(4) 0.042(2) Uani 1 1 d . . .
C21 C 0.4424(4) 0.0821(5) 0.5506(4) 0.0355(19) Uani 1 1 d . . .
C22 C 0.4216(5) -0.0020(5) 0.5551(4) 0.040(2) Uani 1 1 d . . .
H22 H 0.4590 -0.0439 0.5852 0.048 Uiso 1 1 d R . .
C23 C 0.3186(5) -0.1116(4) 0.5136(4) 0.040(2) Uani 1 1 d . . .
C24 C 0.3533(5) -0.1780(5) 0.5666(4) 0.056(2) Uani 1 1 d . . .
H24 H 0.4031 -0.1671 0.6062 0.067 Uiso 1 1 d R . .
C25 C 0.3143(7) -0.2580(5) 0.5598(6) 0.077(3) Uani 1 1 d . . .
H25 H 0.3369 -0.3039 0.5956 0.092 Uiso 1 1 d R . .
C26 C 0.2451(7) -0.2725(5) 0.5031(6) 0.077(3) Uani 1 1 d . . .
H26 H 0.2199 -0.3282 0.5005 0.092 Uiso 1 1 d R . .
C27 C 0.2080(5) -0.2083(4) 0.4485(4) 0.053(2) Uani 1 1 d . . .
H27 H 0.1584 -0.2187 0.4084 0.063 Uiso 1 1 d R . .
C28 C 0.2466(5) -0.1261(4) 0.4539(4) 0.041(2) Uani 1 1 d . . .
C29 C 0.1699(4) -0.0705(5) 0.3342(4) 0.0404(19) Uani 1 1 d . . .
H29 H 0.1725 -0.1277 0.3144 0.048 Uiso 1 1 d R . .
C30 C 0.1222(4) -0.0091(5) 0.2878(4) 0.0373(19) Uani 1 1 d . . .
C31 C 0.0848(5) -0.0032(6) 0.2082(4) 0.056(2) Uani 1 1 d . . .
C32 C 0.0423(5) 0.0763(6) 0.1928(4) 0.066(3) Uani 1 1 d D . .
C33 C 0.0543(4) 0.1176(5) 0.2628(4) 0.0383(19) Uani 1 1 d . . .
C34 C 0.0172(5) 0.1972(4) 0.2845(3) 0.042(2) Uani 1 1 d . . .
H34A H -0.0200 0.2239 0.2401 0.050 Uiso 1 1 d R . .
H34B H 0.0576 0.2389 0.3096 0.050 Uiso 1 1 d R . .
C35 C -0.1687(4) 0.1432(4) 0.2443(4) 0.044(2) Uani 1 1 d . . .
H35A H -0.1458 0.1601 0.2065 0.053 Uiso 1 1 d R . .
H35B H -0.1916 0.0863 0.2310 0.053 Uiso 1 1 d R . .
C36 C -0.2336(4) 0.2061(4) 0.2419(4) 0.048(2) Uani 1 1 d . . .
H36A H -0.2732 0.2067 0.1920 0.072 Uiso 1 1 d R . .
H36B H -0.2112 0.2633 0.2542 0.072 Uiso 1 1 d R . .
H36C H -0.2575 0.1887 0.2789 0.072 Uiso 1 1 d R . .
C37 C -0.1821(5) 0.0619(5) 0.3957(4) 0.049(2) Uani 1 1 d . . .
H37A H -0.2254 0.0634 0.3482 0.074 Uiso 1 1 d R . .
H37B H -0.1968 0.0927 0.4340 0.074 Uiso 1 1 d R . .
H37C H -0.1701 0.0024 0.4115 0.074 Uiso 1 1 d R . .
C38 C 0.2894(5) 0.4974(4) 0.6421(4) 0.050(2) Uani 1 1 d . . .
H37A H 0.3145 0.5475 0.6293 0.075 Uiso 1 1 d R . .
H37B H 0.3131 0.4852 0.6956 0.075 Uiso 1 1 d R . .
H37C H 0.2338 0.5086 0.6303 0.075 Uiso 1 1 d R . .
C39 C 0.3694(5) 0.4981(4) 0.5120(4) 0.041(2) Uani 1 1 d . . .
H39A H 0.3825 0.5448 0.5485 0.049 Uiso 1 1 d R . .
H39B H 0.4168 0.4812 0.5021 0.049 Uiso 1 1 d R . .
C40 C 0.3090(6) 0.5297(5) 0.4375(4) 0.076(3) Uani 1 1 d . . .
H40A H 0.3286 0.5784 0.4166 0.113 Uiso 1 1 d R . .
H40B H 0.2620 0.5467 0.4480 0.113 Uiso 1 1 d R . .
H40C H 0.2965 0.4827 0.4013 0.113 Uiso 1 1 d R . .
C41 C 0.5541(5) 0.2890(5) 0.5646(4) 0.063(3) Uani 1 1 d . . .
H41A H 0.6074 0.2695 0.5731 0.076 Uiso 1 1 d R . .
H41B H 0.5386 0.3269 0.5210 0.076 Uiso 1 1 d R . .
C42 C 0.5521(5) 0.3396(5) 0.6347(5) 0.085(3) Uani 1 1 d . . .
H42A H 0.5870 0.3890 0.6445 0.128 Uiso 1 1 d R . .
H42B H 0.5679 0.3014 0.6780 0.128 Uiso 1 1 d R . .
H42C H 0.4987 0.3591 0.6257 0.128 Uiso 1 1 d R . .
C43 C 0.5916(4) 0.0951(5) 0.6358(4) 0.059(2) Uani 1 1 d . . .
H43A H 0.6309 0.1403 0.6457 0.088 Uiso 1 1 d R . .
H43B H 0.6090 0.0455 0.6142 0.088 Uiso 1 1 d R . .
H43C H 0.5842 0.0785 0.6828 0.088 Uiso 1 1 d R . .
C44 C 0.0888(6) -0.0697(6) 0.1502(4) 0.090(3) Uani 1 1 d . . .
H44A H 0.0584 -0.0515 0.0993 0.134 Uiso 1 1 d R . .
H44B H 0.0684 -0.1240 0.1613 0.134 Uiso 1 1 d R . .
H44C H 0.1434 -0.0769 0.1540 0.134 Uiso 1 1 d R . .
C45 C -0.0070(6) 0.1120(7) 0.1129(6) 0.117(4) Uani 1 1 d DU . .
C46 C -0.0670(8) 0.0834(8) 0.0730(6) 0.074(4) Uani 0.67 1 d PDU . .
H46A H -0.0921 0.1111 0.0246 0.110 Uiso 0.67 1 d PR . .
H46B H -0.1016 0.0858 0.1028 0.110 Uiso 0.67 1 d PR . .
H46C H -0.0559 0.0236 0.0650 0.110 Uiso 0.67 1 d PR . .
C46A C 0.0063(15) 0.1675(14) 0.0808(11) 0.067(9) Uani 0.33 1 d PDU . .
H46D H -0.0290 0.1861 0.0318 0.101 Uiso 0.33 1 d PR . .
H46E H 0.0525 0.1410 0.0749 0.101 Uiso 0.33 1 d PR . .
H46F H 0.0220 0.2170 0.1141 0.101 Uiso 0.33 1 d PR . .
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'
Fe Fe 0.3463 0.8444 '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 Fe1 N2 119.80(19) . . ?
O1 Fe1 N1 104.29(19) . . ?
N2 Fe1 N1 78.0(2) . . ?
O1 Fe1 N3 100.78(19) . . ?
N2 Fe1 N3 74.52(19) . . ?
N1 Fe1 N3 149.5(2) . . ?
O1 Fe1 Cl1 114.79(14) . . ?
N2 Fe1 Cl1 125.31(15) . . ?
N1 Fe1 Cl1 92.26(14) . . ?
N3 Fe1 Cl1 92.85(13) . . ?
O1 Fe2 N6 122.5(2) . . ?
O1 Fe2 N5 105.0(2) . . ?
N6 Fe2 N5 76.8(2) . . ?
O1 Fe2 N7 100.18(19) . . ?
N6 Fe2 N7 75.2(2) . . ?
N5 Fe2 N7 149.5(2) . . ?
O1 Fe2 Cl2 115.19(13) . . ?
N6 Fe2 Cl2 122.25(16) . . ?
N5 Fe2 Cl2 91.59(15) . . ?
N7 Fe2 Cl2 93.06(13) . . ?
Fe2 O1 Fe1 177.4(2) . . ?
C1 N1 C4 102.5(6) . . ?
C1 N1 Fe1 142.4(5) . . ?
C4 N1 Fe1 113.4(4) . . ?
C5 N2 C6 121.8(6) . . ?
C5 N2 Fe1 117.1(4) . . ?
C6 N2 Fe1 120.9(4) . . ?
C12 N3 C11 116.5(5) . . ?
C12 N3 Fe1 125.1(4) . . ?
C11 N3 Fe1 113.7(4) . . ?
C16 N4 C13 110.0(5) . . ?
C16 N4 H4N 124.9 . . ?
C13 N4 H4N 125.0 . . ?
C18 N5 C21 104.0(6) . . ?
C18 N5 Fe2 141.0(5) . . ?
C21 N5 Fe2 113.8(4) . . ?
C22 N6 C23 122.8(6) . . ?
C22 N6 Fe2 116.2(4) . . ?
C23 N6 Fe2 120.7(5) . . ?
C29 N7 C28 118.2(6) . . ?
C29 N7 Fe2 125.4(4) . . ?
C28 N7 Fe2 112.3(4) . . ?
C33 N8 C30 112.4(6) . . ?
C33 N8 H8N 123.8 . . ?
C30 N8 H8N 123.8 . . ?
N1 C1 C2 113.6(6) . . ?
N1 C1 C34 118.3(6) . . ?
C2 C1 C34 127.3(6) . . ?
C3 C2 C1 106.3(6) . . ?
C3 C2 C35 126.0(7) . . ?
C1 C2 C35 127.8(6) . . ?
C2 C3 C4 105.2(6) . . ?
C2 C3 C37 127.9(6) . . ?
C4 C3 C37 126.8(6) . . ?
N1 C4 C3 112.4(6) . . ?
N1 C4 C5 115.4(6) . . ?
C3 C4 C5 131.7(7) . . ?
N2 C5 C4 116.0(6) . . ?
N2 C5 H5 122.3 . . ?
C4 C5 H5 121.7 . . ?
C11 C6 C7 119.2(6) . . ?
C11 C6 N2 114.3(6) . . ?
C7 C6 N2 126.4(6) . . ?
C6 C7 C8 118.6(7) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 120.8(6) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 121.5(6) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 119.5(7) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C10 120.3(6) . . ?
C6 C11 N3 115.4(5) . . ?
C10 C11 N3 124.2(6) . . ?
N3 C12 C13 121.1(6) . . ?
N3 C12 H12 120.3 . . ?
C13 C12 H12 118.6 . . ?
N4 C13 C12 119.6(6) . . ?
N4 C13 C14 107.0(6) . . ?
C12 C13 C14 133.4(6) . . ?
C15 C14 C13 106.9(6) . . ?
C15 C14 C38 126.8(6) . . ?
C13 C14 C38 126.3(6) . . ?
C16 C15 C14 107.2(6) . . ?
C16 C15 C39 125.9(6) . . ?
C14 C15 C39 126.6(6) . . ?
N4 C16 C15 108.9(6) . . ?
N4 C16 C17 118.4(5) . . ?
C15 C16 C17 132.4(7) . . ?
C18 C17 C16 108.1(5) . . ?
C18 C17 H17A 110.8 . . ?
C16 C17 H17A 110.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 108.7 . . ?
N5 C18 C19 112.5(6) . . ?
N5 C18 C17 119.3(6) . . ?
C19 C18 C17 127.9(6) . . ?
C18 C19 C20 107.1(6) . . ?
C18 C19 C41 125.7(7) . . ?
C20 C19 C41 127.0(7) . . ?
C19 C20 C21 106.0(6) . . ?
C19 C20 C43 128.0(7) . . ?
C21 C20 C43 125.9(7) . . ?
C22 C21 N5 115.4(7) . . ?
C22 C21 C20 134.1(7) . . ?
N5 C21 C20 110.4(6) . . ?
N6 C22 C21 117.6(6) . . ?
N6 C22 H22 120.9 . . ?
C21 C22 H22 121.5 . . ?
C28 C23 C24 120.6(7) . . ?
C28 C23 N6 113.0(6) . . ?
C24 C23 N6 126.3(7) . . ?
C25 C24 C23 118.9(8) . . ?
C25 C24 H24 121.9 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C24 121.0(8) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 122.3(8) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 117.9(8) . . ?
C26 C27 H27 122.0 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 119.3(7) . . ?
C23 C28 N7 117.3(6) . . ?
C27 C28 N7 123.2(7) . . ?
N7 C29 C30 122.4(6) . . ?
N7 C29 H29 118.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 N8 121.4(6) . . ?
C29 C30 C31 133.3(7) . . ?
N8 C30 C31 105.3(7) . . ?
C30 C31 C32 107.6(6) . . ?
C30 C31 C44 126.1(8) . . ?
C32 C31 C44 126.3(7) . . ?
C33 C32 C31 107.4(6) . . ?
C33 C32 C45 126.2(8) . . ?
C31 C32 C45 126.3(7) . . ?
N8 C33 C32 107.3(7) . . ?
N8 C33 C34 119.8(6) . . ?
C32 C33 C34 132.3(7) . . ?
C33 C34 C1 107.0(5) . . ?
C33 C34 H34A 110.8 . . ?
C1 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
C1 C34 H34B 110.0 . . ?
H34A C34 H34B 108.9 . . ?
C2 C35 C36 113.8(6) . . ?
C2 C35 H35A 109.0 . . ?
C36 C35 H35A 108.6 . . ?
C2 C35 H35B 108.8 . . ?
C36 C35 H35B 108.6 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 110.4 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.0 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C3 C37 H37A 109.4 . . ?
C3 C37 H37B 109.7 . . ?
H37A C37 H37B 109.5 . . ?
C3 C37 H37C 109.3 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.4 . . ?
C14 C38 H37A 109.6 . . ?
C14 C38 H37B 109.2 . . ?
H37A C38 H37B 109.5 . . ?
C14 C38 H37C 109.6 . . ?
H37A C38 H37C 109.5 . . ?
H37B C38 H37C 109.4 . . ?
C15 C39 C40 110.6(6) . . ?
C15 C39 H39A 111.1 . . ?
C40 C39 H39A 109.6 . . ?
C15 C39 H39B 108.7 . . ?
C40 C39 H39B 108.3 . . ?
H39A C39 H39B 108.5 . . ?
C39 C40 H40A 111.8 . . ?
C39 C40 H40B 107.6 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.0 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C19 C41 C42 111.9(7) . . ?
C19 C41 H41A 109.9 . . ?
C42 C41 H41A 109.0 . . ?
C19 C41 H41B 108.4 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 108.4 . . ?
C41 C42 H42A 111.3 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 108.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C20 C43 H43A 108.7 . . ?
C20 C43 H43B 109.0 . . ?
H43A C43 H43B 109.5 . . ?
C20 C43 H43C 110.7 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C31 C44 H44A 111.1 . . ?
C31 C44 H44B 108.8 . . ?
H44A C44 H44B 109.5 . . ?
C31 C44 H44C 108.4 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46A C45 C46 105.4(18) . . ?
C46A C45 C32 129.1(12) . . ?
C46 C45 C32 125.5(10) . . ?
C46A C45 H46E 38.8 . . ?
C46 C45 H46E 116.8 . . ?
C32 C45 H46E 106.7 . . ?
C45 C46 C46A 36.2(9) . . ?
C45 C46 H46A 118.0 . . ?
C46A C46 H46A 81.8 . . ?
C45 C46 H46B 104.7 . . ?
C46A C46 H46B 121.1 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 105.4 . . ?
C46A C46 H46C 120.8 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46A C46 38.4(9) . . ?
C45 C46A H46D 123.1 . . ?
C46 C46A H46D 84.7 . . ?
C45 C46A H46E 94.9 . . ?
C46 C46A H46E 108.5 . . ?
H46D C46A H46E 109.5 . . ?
C45 C46A H46F 109.2 . . ?
C46 C46A H46F 131.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 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
Fe1 O1 1.821(4) . ?
Fe1 N2 2.053(5) . ?
Fe1 N1 2.090(5) . ?
Fe1 N3 2.218(5) . ?
Fe1 Cl1 2.2656(18) . ?
Fe2 O1 1.819(4) . ?
Fe2 N6 2.055(5) . ?
Fe2 N5 2.092(6) . ?
Fe2 N7 2.221(5) . ?
Fe2 Cl2 2.2685(17) . ?
N1 C1 1.353(7) . ?
N1 C4 1.384(8) . ?
N2 C5 1.314(8) . ?
N2 C6 1.404(7) . ?
N3 C12 1.308(7) . ?
N3 C11 1.431(7) . ?
N4 C16 1.343(8) . ?
N4 C13 1.374(7) . ?
N4 H4N 0.8999 . ?
N5 C18 1.374(8) . ?
N5 C21 1.401(8) . ?
N6 C22 1.343(8) . ?
N6 C23 1.414(8) . ?
N7 C29 1.311(7) . ?
N7 C28 1.424(8) . ?
N8 C33 1.335(8) . ?
N8 C30 1.382(8) . ?
N8 H8N 0.8999 . ?
C1 C2 1.399(9) . ?
C1 C34 1.546(9) . ?
C2 C3 1.372(8) . ?
C2 C35 1.495(8) . ?
C3 C4 1.414(9) . ?
C3 C37 1.478(9) . ?
C4 C5 1.435(8) . ?
C5 H5 0.9601 . ?
C6 C11 1.396(9) . ?
C6 C7 1.402(8) . ?
C7 C8 1.411(8) . ?
C7 H7 0.9600 . ?
C8 C9 1.369(9) . ?
C8 H8 0.9600 . ?
C9 C10 1.345(8) . ?
C9 H9 0.9599 . ?
C10 C11 1.416(8) . ?
C10 H10 0.9599 . ?
C12 C13 1.406(9) . ?
C12 H12 0.9601 . ?
C13 C14 1.411(8) . ?
C14 C15 1.405(9) . ?
C14 C38 1.484(8) . ?
C15 C16 1.387(8) . ?
C15 C39 1.508(8) . ?
C16 C17 1.528(8) . ?
C17 C18 1.527(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9601 . ?
C18 C19 1.378(9) . ?
C19 C20 1.392(9) . ?
C19 C41 1.506(9) . ?
C20 C21 1.417(9) . ?
C20 C43 1.517(9) . ?
C21 C22 1.353(9) . ?
C22 H22 0.9599 . ?
C23 C28 1.407(9) . ?
C23 C24 1.408(9) . ?
C24 C25 1.397(11) . ?
C24 H24 0.9599 . ?
C25 C26 1.347(12) . ?
C25 H25 0.9599 . ?
C26 C27 1.411(10) . ?
C26 H26 0.9599 . ?
C27 C28 1.425(9) . ?
C27 H27 0.9601 . ?
C29 C30 1.365(9) . ?
C29 H29 0.9599 . ?
C30 C31 1.407(9) . ?
C31 C32 1.414(10) . ?
C31 C44 1.504(9) . ?
C32 C33 1.396(9) . ?
C32 C45 1.550(12) . ?
C33 C34 1.509(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9601 . ?
C35 C36 1.498(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9599 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9598 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9599 . ?
C37 H37B 0.9603 . ?
C37 H37C 0.9601 . ?
C38 H37A 0.9598 . ?
C38 H37B 0.9603 . ?
C38 H37C 0.9600 . ?
C39 C40 1.522(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9599 . ?
C40 H40A 0.9598 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.527(9) . ?
C41 H41A 0.9601 . ?
C41 H41B 0.9598 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9599 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9599 . ?
C43 H43B 0.9599 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9601 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46A 1.110(12) . ?
C45 C46 1.166(11) . ?
C45 H46E 1.5280 . ?
C46 C46A 1.81(3) . ?
C46 H46A 0.9599 . ?
C46 H46B 0.9599 . ?
C46 H46C 0.9601 . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9599 . ?
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 H4N O1 0.90 2.25 3.035(6) 144.9 .
N8 H8N O1 0.90 2.19 3.025(6) 154.4 .
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
N6 Fe2 O1 Fe1 171(6) . . . . ?
N5 Fe2 O1 Fe1 87(6) . . . . ?
N7 Fe2 O1 Fe1 -110(6) . . . . ?
Cl2 Fe2 O1 Fe1 -12(6) . . . . ?
N2 Fe1 O1 Fe2 158(6) . . . . ?
N1 Fe1 O1 Fe2 74(6) . . . . ?
N3 Fe1 O1 Fe2 -124(6) . . . . ?
Cl1 Fe1 O1 Fe2 -26(6) . . . . ?
O1 Fe1 N1 C1 -77.8(7) . . . . ?
N2 Fe1 N1 C1 164.2(7) . . . . ?
N3 Fe1 N1 C1 138.0(7) . . . . ?
Cl1 Fe1 N1 C1 38.5(7) . . . . ?
O1 Fe1 N1 C4 120.7(4) . . . . ?
N2 Fe1 N1 C4 2.6(4) . . . . ?
N3 Fe1 N1 C4 -23.5(6) . . . . ?
Cl1 Fe1 N1 C4 -123.0(4) . . . . ?
O1 Fe1 N2 C5 -101.9(5) . . . . ?
N1 Fe1 N2 C5 -2.2(5) . . . . ?
N3 Fe1 N2 C5 164.4(5) . . . . ?
Cl1 Fe1 N2 C5 82.0(5) . . . . ?
O1 Fe1 N2 C6 83.5(5) . . . . ?
N1 Fe1 N2 C6 -176.8(5) . . . . ?
N3 Fe1 N2 C6 -10.2(4) . . . . ?
Cl1 Fe1 N2 C6 -92.6(5) . . . . ?
O1 Fe1 N3 C12 94.8(6) . . . . ?
N2 Fe1 N3 C12 -147.0(6) . . . . ?
N1 Fe1 N3 C12 -120.4(6) . . . . ?
Cl1 Fe1 N3 C12 -21.1(5) . . . . ?
O1 Fe1 N3 C11 -110.5(4) . . . . ?
N2 Fe1 N3 C11 7.7(4) . . . . ?
N1 Fe1 N3 C11 34.3(6) . . . . ?
Cl1 Fe1 N3 C11 133.6(4) . . . . ?
O1 Fe2 N5 C18 -70.6(7) . . . . ?
N6 Fe2 N5 C18 168.9(7) . . . . ?
N7 Fe2 N5 C18 144.8(6) . . . . ?
Cl2 Fe2 N5 C18 46.0(7) . . . . ?
O1 Fe2 N5 C21 124.8(5) . . . . ?
N6 Fe2 N5 C21 4.3(4) . . . . ?
N7 Fe2 N5 C21 -19.8(7) . . . . ?
Cl2 Fe2 N5 C21 -118.5(4) . . . . ?
O1 Fe2 N6 C22 -103.9(5) . . . . ?
N5 Fe2 N6 C22 -4.3(5) . . . . ?
N7 Fe2 N6 C22 163.3(5) . . . . ?
Cl2 Fe2 N6 C22 79.1(5) . . . . ?
O1 Fe2 N6 C23 82.0(5) . . . . ?
N5 Fe2 N6 C23 -178.5(5) . . . . ?
N7 Fe2 N6 C23 -10.8(5) . . . . ?
Cl2 Fe2 N6 C23 -95.0(5) . . . . ?
O1 Fe2 N7 C29 92.1(6) . . . . ?
N6 Fe2 N7 C29 -146.7(6) . . . . ?
N5 Fe2 N7 C29 -122.5(6) . . . . ?
Cl2 Fe2 N7 C29 -24.1(6) . . . . ?
O1 Fe2 N7 C28 -111.3(4) . . . . ?
N6 Fe2 N7 C28 9.8(4) . . . . ?
N5 Fe2 N7 C28 34.0(6) . . . . ?
Cl2 Fe2 N7 C28 132.4(4) . . . . ?
C4 N1 C1 C2 -1.1(7) . . . . ?
Fe1 N1 C1 C2 -163.8(5) . . . . ?
C4 N1 C1 C34 -171.3(5) . . . . ?
Fe1 N1 C1 C34 26.0(10) . . . . ?
N1 C1 C2 C3 0.2(8) . . . . ?
C34 C1 C2 C3 169.3(6) . . . . ?
N1 C1 C2 C35 -179.6(6) . . . . ?
C34 C1 C2 C35 -10.4(11) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C35 C2 C3 C4 -179.4(6) . . . . ?
C1 C2 C3 C37 -178.3(6) . . . . ?
C35 C2 C3 C37 1.4(11) . . . . ?
C1 N1 C4 C3 1.7(7) . . . . ?
Fe1 N1 C4 C3 170.3(4) . . . . ?
C1 N1 C4 C5 -171.4(5) . . . . ?
Fe1 N1 C4 C5 -2.8(7) . . . . ?
C2 C3 C4 N1 -1.6(7) . . . . ?
C37 C3 C4 N1 177.6(6) . . . . ?
C2 C3 C4 C5 170.0(6) . . . . ?
C37 C3 C4 C5 -10.8(12) . . . . ?
C6 N2 C5 C4 175.8(5) . . . . ?
Fe1 N2 C5 C4 1.3(7) . . . . ?
N1 C4 C5 N2 1.1(8) . . . . ?
C3 C4 C5 N2 -170.4(6) . . . . ?
C5 N2 C6 C11 -163.3(6) . . . . ?
Fe1 N2 C6 C11 11.1(7) . . . . ?
C5 N2 C6 C7 14.9(10) . . . . ?
Fe1 N2 C6 C7 -170.8(5) . . . . ?
C11 C6 C7 C8 -1.8(9) . . . . ?
N2 C6 C7 C8 -179.8(6) . . . . ?
C6 C7 C8 C9 0.2(10) . . . . ?
C7 C8 C9 C10 0.7(11) . . . . ?
C8 C9 C10 C11 0.1(10) . . . . ?
C7 C6 C11 C10 2.6(10) . . . . ?
N2 C6 C11 C10 -179.1(6) . . . . ?
C7 C6 C11 N3 178.4(5) . . . . ?
N2 C6 C11 N3 -3.4(8) . . . . ?
C9 C10 C11 C6 -1.7(10) . . . . ?
C9 C10 C11 N3 -177.1(6) . . . . ?
C12 N3 C11 C6 152.3(6) . . . . ?
Fe1 N3 C11 C6 -4.6(7) . . . . ?
C12 N3 C11 C10 -32.1(9) . . . . ?
Fe1 N3 C11 C10 171.0(5) . . . . ?
C11 N3 C12 C13 164.6(6) . . . . ?
Fe1 N3 C12 C13 -41.3(9) . . . . ?
C16 N4 C13 C12 175.6(6) . . . . ?
C16 N4 C13 C14 -1.9(8) . . . . ?
N3 C12 C13 N4 -17.1(10) . . . . ?
N3 C12 C13 C14 159.6(7) . . . . ?
N4 C13 C14 C15 2.1(8) . . . . ?
C12 C13 C14 C15 -174.9(7) . . . . ?
N4 C13 C14 C38 -179.9(6) . . . . ?
C12 C13 C14 C38 3.1(13) . . . . ?
C13 C14 C15 C16 -1.5(8) . . . . ?
C38 C14 C15 C16 -179.6(7) . . . . ?
C13 C14 C15 C39 173.0(6) . . . . ?
C38 C14 C15 C39 -5.0(12) . . . . ?
C13 N4 C16 C15 0.9(8) . . . . ?
C13 N4 C16 C17 175.3(6) . . . . ?
C14 C15 C16 N4 0.4(8) . . . . ?
C39 C15 C16 N4 -174.2(6) . . . . ?
C14 C15 C16 C17 -172.9(7) . . . . ?
C39 C15 C16 C17 12.5(12) . . . . ?
N4 C16 C17 C18 -49.2(8) . . . . ?
C15 C16 C17 C18 123.6(8) . . . . ?
C21 N5 C18 C19 -2.4(8) . . . . ?
Fe2 N5 C18 C19 -167.9(5) . . . . ?
C21 N5 C18 C17 -176.5(6) . . . . ?
Fe2 N5 C18 C17 18.1(10) . . . . ?
C16 C17 C18 N5 83.0(7) . . . . ?
C16 C17 C18 C19 -90.0(8) . . . . ?
N5 C18 C19 C20 1.3(8) . . . . ?
C17 C18 C19 C20 174.7(6) . . . . ?
N5 C18 C19 C41 -173.5(6) . . . . ?
C17 C18 C19 C41 -0.1(12) . . . . ?
C18 C19 C20 C21 0.3(8) . . . . ?
C41 C19 C20 C21 175.1(7) . . . . ?
C18 C19 C20 C43 -176.3(7) . . . . ?
C41 C19 C20 C43 -1.5(12) . . . . ?
C18 N5 C21 C22 -173.9(6) . . . . ?
Fe2 N5 C21 C22 -3.8(8) . . . . ?
C18 N5 C21 C20 2.6(7) . . . . ?
Fe2 N5 C21 C20 172.7(4) . . . . ?
C19 C20 C21 C22 173.7(8) . . . . ?
C43 C20 C21 C22 -9.6(13) . . . . ?
C19 C20 C21 N5 -1.9(8) . . . . ?
C43 C20 C21 N5 174.9(6) . . . . ?
C23 N6 C22 C21 177.8(6) . . . . ?
Fe2 N6 C22 C21 3.7(8) . . . . ?
N5 C21 C22 N6 0.1(10) . . . . ?
C20 C21 C22 N6 -175.3(7) . . . . ?
C22 N6 C23 C28 -164.0(6) . . . . ?
Fe2 N6 C23 C28 9.8(8) . . . . ?
C22 N6 C23 C24 19.9(11) . . . . ?
Fe2 N6 C23 C24 -166.3(6) . . . . ?
C28 C23 C24 C25 -1.1(11) . . . . ?
N6 C23 C24 C25 174.7(7) . . . . ?
C23 C24 C25 C26 0.9(13) . . . . ?
C24 C25 C26 C27 -0.7(15) . . . . ?
C25 C26 C27 C28 0.8(14) . . . . ?
C24 C23 C28 C27 1.2(11) . . . . ?
N6 C23 C28 C27 -175.1(6) . . . . ?
C24 C23 C28 N7 176.3(6) . . . . ?
N6 C23 C28 N7 0.0(9) . . . . ?
C26 C27 C28 C23 -1.0(11) . . . . ?
C26 C27 C28 N7 -175.8(7) . . . . ?
C29 N7 C28 C23 150.1(7) . . . . ?
Fe2 N7 C28 C23 -8.3(8) . . . . ?
C29 N7 C28 C27 -35.0(10) . . . . ?
Fe2 N7 C28 C27 166.6(5) . . . . ?
C28 N7 C29 C30 166.5(7) . . . . ?
Fe2 N7 C29 C30 -38.2(10) . . . . ?
N7 C29 C30 N8 -16.2(11) . . . . ?
N7 C29 C30 C31 164.2(8) . . . . ?
C33 N8 C30 C29 -180.0(7) . . . . ?
C33 N8 C30 C31 -0.3(8) . . . . ?
C29 C30 C31 C32 179.7(8) . . . . ?
N8 C30 C31 C32 0.1(9) . . . . ?
C29 C30 C31 C44 0.2(15) . . . . ?
N8 C30 C31 C44 -179.4(8) . . . . ?
C30 C31 C32 C33 0.1(10) . . . . ?
C44 C31 C32 C33 179.6(8) . . . . ?
C30 C31 C32 C45 178.7(7) . . . . ?
C44 C31 C32 C45 -1.8(14) . . . . ?
C30 N8 C33 C32 0.4(9) . . . . ?
C30 N8 C33 C34 172.7(6) . . . . ?
C31 C32 C33 N8 -0.3(9) . . . . ?
C45 C32 C33 N8 -178.9(7) . . . . ?
C31 C32 C33 C34 -171.3(8) . . . . ?
C45 C32 C33 C34 10.1(14) . . . . ?
N8 C33 C34 C1 -52.6(9) . . . . ?
C32 C33 C34 C1 117.5(9) . . . . ?
N1 C1 C34 C33 79.2(7) . . . . ?
C2 C1 C34 C33 -89.5(8) . . . . ?
C3 C2 C35 C36 69.3(9) . . . . ?
C1 C2 C35 C36 -111.0(8) . . . . ?
C16 C15 C39 C40 77.0(9) . . . . ?
C14 C15 C39 C40 -96.6(8) . . . . ?
C18 C19 C41 C42 88.1(10) . . . . ?
C20 C19 C41 C42 -85.8(9) . . . . ?
C33 C32 C45 C46A 70(3) . . . . ?
C31 C32 C45 C46A -109(2) . . . . ?
C33 C32 C45 C46 -111.5(15) . . . . ?
C31 C32 C45 C46 70.1(18) . . . . ?
C32 C45 C46 C46A -179(3) . . . . ?
C32 C45 C46A C46 179(3) . . . . ?
