#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:50:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179939 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/34/7023427.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_7023427
loop_
_publ_author_name
'Alcazar, Laura'
'Cordero, Beatriz'
'Esteban, Jordi'
'Tangoulis, Vassilis'
'Font-Bardia, Mercè'
'Calvet, Teresa'
'Escuer, Albert'
_publ_section_title
;
 Manganese clusters derived from 2-pyridylcyanoxime: new topologies and a
 large spin ground state in pyridyloximate chemistry.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12334
_journal_page_last               12345
_journal_paper_doi               10.1039/c3dt51329g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C56 H38 Mn3 N6 O14, 2(C4 H12 N), 2(C H2 Cl2)'
_chemical_formula_sum            'C66 H66 Cl4 Mn3 N8 O14'
_chemical_formula_weight         1501.89
_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                 100.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.708(3)
_cell_length_b                   24.299(5)
_cell_length_c                   11.426(3)
_cell_measurement_reflns_used    577
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     3471.8(14)
_computing_cell_refinement       'AUTOMAR (Claudio Klein, 2007)'
_computing_data_collection       'MARXDS (Claudio Klein, 2005)'
_computing_data_reduction        'MARSCALE (Claudio Klein, 2007)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.768
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26986
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         32.20
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1546
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0056(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         9399
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0681P)²+0.4418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                8249
_reflns_number_total             9399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51329g.txt
_cod_data_source_block           jopm90a
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7023427
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
Mn1 Mn 0.757787(18) 0.014820(9) 0.91901(2) 0.02809(8) Uani 1 1 d U
Mn2 Mn 0.5000 0.0000 1.0000 0.02742(9) Uani 1 2 d SU
O1 O 0.66256(9) 0.02634(5) 1.07259(10) 0.0303(2) Uani 1 1 d U
O2 O 0.82061(9) -0.01405(5) 1.10864(10) 0.0333(2) Uani 1 1 d U
O3 O 0.80485(10) 0.12887(6) 1.01407(12) 0.0414(3) Uani 1 1 d U
O4 O 0.88613(9) 0.06824(5) 0.91393(10) 0.0346(2) Uani 1 1 d U
O5 O 0.50821(9) 0.05731(5) 0.86202(10) 0.0344(2) Uani 1 1 d U
O6 O 0.65417(9) 0.05540(5) 0.77754(10) 0.0352(2) Uani 1 1 d U
O7 O 0.55478(9) -0.07023(4) 0.90582(10) 0.0312(2) Uani 1 1 d .
N1 N 0.84727(10) -0.04892(5) 0.82875(11) 0.0296(2) Uani 1 1 d U
N2 N 0.58886(12) -0.19645(6) 0.79021(14) 0.0390(3) Uani 1 1 d .
N3 N 0.65166(10) -0.06398(5) 0.88084(11) 0.0298(2) Uani 1 1 d .
C1 C 0.73925(12) 0.00335(6) 1.14585(13) 0.0287(3) Uani 1 1 d .
C2 C 0.73218(13) -0.00066(6) 1.27416(14) 0.0319(3) Uani 1 1 d .
C3 C 0.64243(14) 0.01993(7) 1.31609(15) 0.0349(3) Uani 1 1 d .
H3 H 0.5881 0.0374 1.2641 0.042 Uiso 1 1 calc R
C4 C 0.63503(16) 0.01416(7) 1.43490(17) 0.0406(4) Uani 1 1 d .
H4 H 0.5752 0.0274 1.4624 0.049 Uiso 1 1 calc R
C5 C 0.71676(19) -0.01128(9) 1.51326(18) 0.0486(4) Uani 1 1 d .
H5 H 0.7114 -0.0152 1.5930 0.058 Uiso 1 1 calc R
C6 C 0.80654(17) -0.03094(9) 1.47275(17) 0.0463(4) Uani 1 1 d .
H6 H 0.8618 -0.0473 1.5256 0.056 Uiso 1 1 calc R
C7 C 0.81358(15) -0.02606(8) 1.35302(17) 0.0408(4) Uani 1 1 d .
H7 H 0.8730 -0.0399 1.3257 0.049 Uiso 1 1 calc R
C8 C 0.88053(13) 0.11500(6) 0.96469(14) 0.0322(3) Uani 1 1 d U
C9 C 0.97285(13) 0.15340(6) 0.96493(14) 0.0316(3) Uani 1 1 d U
C10 C 0.96780(16) 0.20776(8) 1.00346(17) 0.0427(4) Uani 1 1 d U
H10 H 0.9069 0.2199 1.0303 0.051 Uiso 1 1 calc R
C11 C 1.05203(19) 0.24390(9) 1.0023(2) 0.0526(5) Uani 1 1 d .
H11 H 1.0474 0.2801 1.0272 0.063 Uiso 1 1 calc R
C12 C 1.14367(18) 0.22544(9) 0.9635(2) 0.0511(5) Uani 1 1 d .
H12 H 1.2007 0.2494 0.9630 0.061 Uiso 1 1 calc R
C13 C 1.15030(16) 0.17171(8) 0.92556(18) 0.0453(4) Uani 1 1 d .
H13 H 1.2118 0.1595 0.9000 0.054 Uiso 1 1 calc R
C14 C 1.06514(13) 0.13594(7) 0.92566(15) 0.0362(3) Uani 1 1 d .
H14 H 1.0697 0.1000 0.8993 0.043 Uiso 1 1 calc R
C15 C 0.55971(12) 0.07023(6) 0.78121(13) 0.0307(3) Uani 1 1 d .
C16 C 0.50281(13) 0.10738(6) 0.68496(14) 0.0321(3) Uani 1 1 d .
C17 C 0.39887(13) 0.12464(7) 0.68736(15) 0.0359(3) Uani 1 1 d .
H17 H 0.3644 0.1130 0.7483 0.043 Uiso 1 1 calc R
C18 C 0.34622(15) 0.15929(7) 0.59855(17) 0.0404(4) Uani 1 1 d .
H18 H 0.2767 0.1708 0.6000 0.049 Uiso 1 1 calc R
C19 C 0.39808(15) 0.17651(7) 0.50800(16) 0.0400(4) Uani 1 1 d .
H19 H 0.3631 0.1996 0.4487 0.048 Uiso 1 1 calc R
C20 C 0.50223(15) 0.15939(7) 0.50546(16) 0.0402(4) Uani 1 1 d .
H20 H 0.5365 0.1710 0.4443 0.048 Uiso 1 1 calc R
C21 C 0.55485(14) 0.12514(7) 0.59386(15) 0.0360(3) Uani 1 1 d .
H21 H 0.6246 0.1140 0.5926 0.043 Uiso 1 1 calc R
C22 C 0.94702(12) -0.04101(6) 0.80753(14) 0.0310(3) Uani 1 1 d .
H22 H 0.9806 -0.0074 0.8273 0.037 Uiso 1 1 calc R
C23 C 1.00163(13) -0.08218(7) 0.75632(14) 0.0348(3) Uani 1 1 d .
H23 H 1.0701 -0.0755 0.7415 0.042 Uiso 1 1 calc R
C24 C 0.95381(13) -0.13233(7) 0.72803(15) 0.0366(3) Uani 1 1 d .
H24 H 0.9892 -0.1598 0.6937 0.044 Uiso 1 1 calc R
C25 C 0.85150(13) -0.14122(7) 0.75176(14) 0.0341(3) Uani 1 1 d .
H25 H 0.8176 -0.1749 0.7345 0.041 Uiso 1 1 calc R
C26 C 0.80063(12) -0.09858(6) 0.80203(13) 0.0307(3) Uani 1 1 d .
C27 C 0.69348(12) -0.10521(6) 0.83142(13) 0.0297(3) Uani 1 1 d .
C28 C 0.63530(13) -0.15599(6) 0.80777(14) 0.0322(3) Uani 1 1 d .
Cl1 Cl 0.82750(5) 0.18147(2) 0.66700(5) 0.05612(14) Uani 1 1 d .
Cl2 Cl 0.93238(6) 0.10524(3) 0.52683(6) 0.06598(16) Uani 1 1 d .
C29 C 0.86887(17) 0.11276(8) 0.64947(18) 0.0457(4) Uani 1 1 d .
H29A H 0.9175 0.1015 0.7208 0.055 Uiso 1 1 calc R
H29B H 0.8069 0.0888 0.6399 0.055 Uiso 1 1 calc R
C30 C 0.72533(17) 0.16080(9) 0.26979(18) 0.0481(4) Uani 1 1 d .
H30A H 0.7617 0.1865 0.3268 0.072 Uiso 1 1 calc R
H30B H 0.7766 0.1366 0.2444 0.072 Uiso 1 1 calc R
H30C H 0.6756 0.1397 0.3055 0.072 Uiso 1 1 calc R
C31 C 0.66598(14) 0.19157(7) 0.16419(16) 0.0388(3) Uani 1 1 d .
H31 H 0.7161 0.2137 0.1296 0.047 Uiso 1 1 calc R
H31A H 0.6145 0.2162 0.1900 0.047 Uiso 1 1 calc R
N4 N 0.60867(11) 0.15284(5) 0.07164(12) 0.0326(3) Uani 1 1 d .
H4NA H 0.6573 0.1323 0.0430 0.039 Uiso 1 1 calc R
H4NB H 0.5677 0.1299 0.1061 0.039 Uiso 1 1 calc R
C33 C 0.53954(14) 0.18192(7) -0.02987(15) 0.0354(3) Uani 1 1 d .
H33 H 0.4968 0.2094 0.0016 0.042 Uiso 1 1 calc R
H33A H 0.4911 0.1556 -0.0749 0.042 Uiso 1 1 calc R
C34 C 0.60433(16) 0.20948(8) -0.11205(17) 0.0437(4) Uani 1 1 d .
H34A H 0.5570 0.2276 -0.1752 0.066 Uiso 1 1 calc R
H34B H 0.6455 0.1823 -0.1450 0.066 Uiso 1 1 calc R
H34C H 0.6516 0.2360 -0.0682 0.066 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
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
O4 Mn1 O6 94.08(5) . .
O4 Mn1 N1 87.40(5) . .
O6 Mn1 N1 105.18(5) . .
O4 Mn1 O2 94.27(5) . .
O6 Mn1 O2 157.64(5) . .
N1 Mn1 O2 95.89(5) . .
O4 Mn1 O1 117.41(4) . .
O6 Mn1 O1 100.52(5) . .
N1 Mn1 O1 142.72(4) . .
O2 Mn1 O1 57.32(4) . .
O4 Mn1 N3 158.29(5) . .
O6 Mn1 N3 88.82(5) . .
N1 Mn1 N3 71.10(5) . .
O2 Mn1 N3 91.03(5) . .
O1 Mn1 N3 83.03(4) . .
O5 Mn2 O5 180.0 3_657 .
O5 Mn2 O1 85.48(5) 3_657 3_657
O5 Mn2 O1 94.52(5) . 3_657
O5 Mn2 O1 94.52(5) 3_657 .
O5 Mn2 O1 85.48(5) . .
O1 Mn2 O1 180.0 3_657 .
O5 Mn2 O7 85.17(5) 3_657 .
O5 Mn2 O7 94.83(5) . .
O1 Mn2 O7 86.96(4) 3_657 .
O1 Mn2 O7 93.04(4) . .
O5 Mn2 O7 94.83(5) 3_657 3_657
O5 Mn2 O7 85.17(5) . 3_657
O1 Mn2 O7 93.04(4) 3_657 3_657
O1 Mn2 O7 86.96(4) . 3_657
O7 Mn2 O7 180.0 . 3_657
C1 O1 Mn2 132.32(10) . .
C1 O1 Mn1 90.17(9) . .
Mn2 O1 Mn1 105.27(5) . .
C1 O2 Mn1 92.75(9) . .
C8 O4 Mn1 115.48(10) . .
C15 O5 Mn2 143.86(11) . .
C15 O6 Mn1 124.68(11) . .
N3 O7 Mn2 113.92(9) . .
C22 N1 C26 118.34(13) . .
C22 N1 Mn1 123.19(10) . .
C26 N1 Mn1 118.33(10) . .
C27 N3 O7 118.10(13) . .
C27 N3 Mn1 116.26(10) . .
O7 N3 Mn1 125.64(9) . .
O2 C1 O1 119.74(14) . .
O2 C1 C2 120.53(13) . .
O1 C1 C2 119.69(14) . .
C7 C2 C3 119.51(16) . .
C7 C2 C1 119.96(15) . .
C3 C2 C1 120.51(14) . .
C4 C3 C2 119.95(16) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.21(19) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C4 C5 C6 120.13(19) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C7 119.89(18) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C2 C7 C6 120.30(18) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
O3 C8 O4 123.63(15) . .
O3 C8 C9 119.89(14) . .
O4 C8 C9 116.47(14) . .
C14 C9 C10 118.53(15) . .
C14 C9 C8 120.86(14) . .
C10 C9 C8 120.61(15) . .
C11 C10 C9 121.12(19) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C10 C11 C12 119.3(2) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C13 C12 C11 120.34(19) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 120.00(19) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C9 120.67(17) . .
C13 C14 H14 119.7 . .
C9 C14 H14 119.7 . .
O6 C15 O5 125.00(15) . .
O6 C15 C16 118.91(14) . .
O5 C15 C16 116.07(14) . .
C17 C16 C21 119.92(15) . .
C17 C16 C15 120.06(14) . .
C21 C16 C15 120.02(15) . .
C16 C17 C18 120.14(16) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 119.67(17) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C18 C19 C20 120.34(17) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 120.09(17) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C16 119.85(16) . .
C20 C21 H21 120.1 . .
C16 C21 H21 120.1 . .
N1 C22 C23 121.66(15) . .
N1 C22 H22 119.2 . .
C23 C22 H22 119.2 . .
C24 C23 C22 119.96(15) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 118.75(16) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
C24 C25 C26 118.81(15) . .
C24 C25 H25 120.6 . .
C26 C25 H25 120.6 . .
N1 C26 C25 122.47(14) . .
N1 C26 C27 115.62(13) . .
C25 C26 C27 121.90(14) . .
N3 C27 C28 120.20(14) . .
N3 C27 C26 118.64(14) . .
C28 C27 C26 121.16(13) . .
N2 C28 C27 179.25(18) . .
Cl2 C29 Cl1 112.20(11) . .
Cl2 C29 H29A 109.2 . .
Cl1 C29 H29A 109.2 . .
Cl2 C29 H29B 109.2 . .
Cl1 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
C31 C30 H30A 109.5 . .
C31 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C31 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C30 C31 N4 111.36(15) . .
C30 C31 H31 109.4 . .
N4 C31 H31 109.4 . .
C30 C31 H31A 109.4 . .
N4 C31 H31A 109.4 . .
H31 C31 H31A 108.0 . .
C33 N4 C31 113.10(13) . .
C33 N4 H4NA 109.0 . .
C31 N4 H4NA 109.0 . .
C33 N4 H4NB 109.0 . .
C31 N4 H4NB 109.0 . .
H4NA N4 H4NB 107.8 . .
N4 C33 C34 112.34(14) . .
N4 C33 H33 109.1 . .
C34 C33 H33 109.1 . .
N4 C33 H33A 109.1 . .
C34 C33 H33A 109.1 . .
H33 C33 H33A 107.9 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 2.0933(12) .
Mn1 O6 2.1355(12) .
Mn1 N1 2.2745(14) .
Mn1 O2 2.2821(13) .
Mn1 O1 2.3192(13) .
Mn1 N3 2.3379(14) .
Mn2 O5 2.1200(12) 3_657
Mn2 O5 2.1200(12) .
Mn2 O1 2.1806(12) 3_657
Mn2 O1 2.1806(12) .
Mn2 O7 2.1958(11) .
Mn2 O7 2.1958(11) 3_657
O1 C1 1.2929(18) .
O2 C1 1.2590(19) .
O3 C8 1.245(2) .
O4 C8 1.2836(19) .
O5 C15 1.2628(19) .
O6 C15 1.2613(19) .
O7 N3 1.3211(16) .
N1 C22 1.346(2) .
N1 C26 1.3552(19) .
N2 C28 1.146(2) .
N3 C27 1.3084(19) .
C1 C2 1.488(2) .
C2 C7 1.390(2) .
C2 C3 1.405(2) .
C3 C4 1.385(3) .
C3 H3 0.9300 .
C4 C5 1.390(3) .
C4 H4 0.9300 .
C5 C6 1.390(3) .
C5 H5 0.9300 .
C6 C7 1.392(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.499(2) .
C9 C14 1.394(2) .
C9 C10 1.397(2) .
C10 C11 1.386(3) .
C10 H10 0.9300 .
C11 C12 1.392(3) .
C11 H11 0.9300 .
C12 C13 1.383(3) .
C12 H12 0.9300 .
C13 C14 1.388(2) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.505(2) .
C16 C17 1.391(2) .
C16 C21 1.397(2) .
C17 C18 1.394(2) .
C17 H17 0.9300 .
C18 C19 1.387(3) .
C18 H18 0.9300 .
C19 C20 1.393(3) .
C19 H19 0.9300 .
C20 C21 1.385(2) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.403(2) .
C22 H22 0.9300 .
C23 C24 1.374(2) .
C23 H23 0.9300 .
C24 C25 1.391(2) .
C24 H24 0.9300 .
C25 C26 1.398(2) .
C25 H25 0.9300 .
C26 C27 1.468(2) .
C27 C28 1.439(2) .
Cl1 C29 1.772(2) .
Cl2 C29 1.747(2) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.503(3) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 N4 1.503(2) .
C31 H31 0.9700 .
C31 H31A 0.9700 .
N4 C33 1.501(2) .
N4 H4NA 0.9000 .
N4 H4NB 0.9000 .
C33 C34 1.511(3) .
C33 H33 0.9700 .
C33 H33A 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
