#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:14:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179886 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/82/7018270.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_7018270
loop_
_publ_author_name
'du Plessis, Marike'
'Barbour, Leonard J.'
_publ_section_title
;
 Supramolecular isomerism and solvatomorphism in a novel coordination
 compound.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3895
_journal_page_last               3898
_journal_paper_doi               10.1039/c1dt11564b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C50 H48 Br4 Cd2 N8, 2(C3 H7 N O)'
_chemical_formula_sum            'C28 H31 Br2 Cd N5 O'
_chemical_formula_weight         725.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 112.6550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1378(11)
_cell_length_b                   10.9825(8)
_cell_length_c                   18.4356(13)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.2
_cell_volume                     2828.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'X-Seed (Barbour,2001; Atwood & Barbour,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17862
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.628
_exptl_absorpt_correction_T_max  0.6910
_exptl_absorpt_correction_T_min  0.3320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SAINT (Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0171
_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)+(0.0195P)²+1.4424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                6275
_reflns_number_total             6823
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1dt11564b.txt
_cod_data_source_block           mdpc66.CIF
_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      P2/n
_cod_database_code               7018270
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Cd1 Cd 0.194041(7) 0.049746(9) 0.337525(6) 0.01207(3) Uani 1 1 d .
Br1 Br 0.364616(11) 0.076452(15) 0.330906(9) 0.01721(4) Uani 1 1 d .
Br2 Br 0.106644(11) 0.220609(14) 0.376838(9) 0.01792(4) Uani 1 1 d .
N2 N 0.36827(9) -0.19228(12) 0.53252(7) 0.0139(2) Uani 1 1 d .
N1 N 0.26909(9) -0.04730(12) 0.46085(7) 0.0150(3) Uani 1 1 d .
C5 C 0.37100(11) -0.01020(16) 0.70257(9) 0.0192(3) Uani 1 1 d .
H5 H 0.3960 -0.0045 0.7583 0.023 Uiso 1 1 calc R
C9 C 0.42219(11) -0.36742(13) 0.47731(8) 0.0137(3) Uani 1 1 d .
C1 C 0.31352(11) -0.14998(14) 0.46010(9) 0.0163(3) Uani 1 1 d .
H1 H 0.3077 -0.1907 0.4130 0.020 Uiso 1 1 calc R
C4 C 0.30687(12) 0.07945(16) 0.65787(9) 0.0199(3) Uani 1 1 d .
H4 H 0.2890 0.1434 0.6842 0.024 Uiso 1 1 calc R
C3 C 0.26898(11) 0.07695(14) 0.57641(9) 0.0168(3) Uani 1 1 d .
H3 H 0.2265 0.1385 0.5465 0.020 Uiso 1 1 calc R
C11 C 0.28339(12) -0.49492(16) 0.48057(10) 0.0225(3) Uani 1 1 d .
H11A H 0.2398 -0.5571 0.4478 0.034 Uiso 1 1 calc R
H11B H 0.2466 -0.4227 0.4831 0.034 Uiso 1 1 calc R
H11C H 0.3173 -0.5272 0.5337 0.034 Uiso 1 1 calc R
C8 C 0.42717(11) -0.30337(14) 0.55135(9) 0.0153(3) Uani 1 1 d .
H8A H 0.4043 -0.3590 0.5827 0.018 Uiso 1 1 calc R
H8B H 0.4945 -0.2818 0.5834 0.018 Uiso 1 1 calc R
C15 C 0.47794(11) -0.39153(14) 0.37131(9) 0.0157(3) Uani 1 1 d .
C12 C 0.35264(12) -0.51961(15) 0.37801(9) 0.0193(3) Uani 1 1 d .
H12 H 0.3083 -0.5841 0.3570 0.023 Uiso 1 1 calc R
C6 C 0.39867(11) -0.10647(15) 0.66770(9) 0.0166(3) Uani 1 1 d .
H6 H 0.4423 -0.1669 0.6978 0.020 Uiso 1 1 calc R
C10 C 0.35494(11) -0.46059(14) 0.44538(9) 0.0162(3) Uani 1 1 d .
C24 C 0.48261(11) -0.33036(14) 0.43973(8) 0.0139(3) Uani 1 1 d .
C7 C 0.35873(10) -0.10968(14) 0.58578(9) 0.0134(3) Uani 1 1 d .
C14 C 0.40690(14) -0.55540(16) 0.26752(10) 0.0269(4) Uani 1 1 d .
H14A H 0.3614 -0.6229 0.2579 0.040 Uiso 1 1 calc R
H14B H 0.4702 -0.5876 0.2749 0.040 Uiso 1 1 calc R
H14C H 0.3851 -0.4999 0.2224 0.040 Uiso 1 1 calc R
C2 C 0.29582(10) -0.01981(14) 0.54013(9) 0.0137(3) Uani 1 1 d .
C13 C 0.41305(12) -0.48742(15) 0.34039(9) 0.0187(3) Uani 1 1 d .
N3 N 0.49299(10) -0.27095(12) 0.26365(7) 0.0161(3) Uani 1 1 d .
C22 C 0.45860(11) -0.15831(14) 0.15603(8) 0.0140(3) Uani 1 1 d .
C17 C 0.51805(11) -0.25248(14) 0.19960(8) 0.0144(3) Uani 1 1 d .
C23 C 0.42391(12) -0.18928(15) 0.25734(9) 0.0179(3) Uani 1 1 d .
H23 H 0.3954 -0.1821 0.2949 0.021 Uiso 1 1 calc R
C18 C 0.58857(11) -0.30631(14) 0.17886(9) 0.0160(3) Uani 1 1 d .
H18 H 0.6286 -0.3698 0.2091 0.019 Uiso 1 1 calc R
C16 C 0.54194(12) -0.35428(15) 0.32947(9) 0.0190(3) Uani 1 1 d .
H16A H 0.5998 -0.3139 0.3673 0.023 Uiso 1 1 calc R
H16B H 0.5627 -0.4279 0.3093 0.023 Uiso 1 1 calc R
C25 C 0.54997(12) -0.22378(14) 0.47094(10) 0.0188(3) Uani 1 1 d .
H25A H 0.5273 -0.1726 0.5038 0.028 Uiso 1 1 calc R
H25B H 0.5520 -0.1757 0.4268 0.028 Uiso 1 1 calc R
H25C H 0.6143 -0.2540 0.5024 0.028 Uiso 1 1 calc R
N4 N 0.39969(9) -0.12048(12) 0.19418(7) 0.0161(3) Uani 1 1 d .
N5 N 0.17516(10) -0.33460(14) 0.62232(9) 0.0255(3) Uani 1 1 d .
C20 C 0.53763(11) -0.16721(15) 0.06725(9) 0.0176(3) Uani 1 1 d .
H20 H 0.5458 -0.1390 0.0215 0.021 Uiso 1 1 calc R
C19 C 0.59653(11) -0.26134(14) 0.11151(9) 0.0176(3) Uani 1 1 d .
H19 H 0.6433 -0.2952 0.0947 0.021 Uiso 1 1 calc R
C21 C 0.46795(11) -0.11417(14) 0.08819(9) 0.0157(3) Uani 1 1 d .
H21 H 0.4282 -0.0506 0.0578 0.019 Uiso 1 1 calc R
C28 C 0.15635(13) -0.20635(17) 0.63000(12) 0.0297(4) Uani 1 1 d .
H28A H 0.2108 -0.1704 0.6730 0.045 Uiso 1 1 calc R
H28B H 0.0985 -0.1982 0.6414 0.045 Uiso 1 1 calc R
H28C H 0.1471 -0.1640 0.5808 0.045 Uiso 1 1 calc R
C26 C 0.25866(14) -0.3861(2) 0.66676(11) 0.0312(4) Uani 1 1 d .
H26 H 0.3058 -0.3349 0.7029 0.037 Uiso 1 1 calc R
C27 C 0.09841(14) -0.40563(18) 0.56575(13) 0.0356(5) Uani 1 1 d .
H27A H 0.1203 -0.4894 0.5649 0.053 Uiso 1 1 calc R
H27B H 0.0802 -0.3695 0.5134 0.053 Uiso 1 1 calc R
H27C H 0.0430 -0.4059 0.5808 0.053 Uiso 1 1 calc R
O1 O 0.27966(11) -0.49329(16) 0.66495(8) 0.0420(4) Uani 1 1 d .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
N4 Cd1 N1 84.16(5) 2 .
N4 Cd1 Br2 109.59(3) 2 .
N1 Cd1 Br2 99.64(3) . .
N4 Cd1 Br1 126.86(3) 2 .
N1 Cd1 Br1 88.76(3) . .
Br2 Cd1 Br1 123.511(7) . .
N4 Cd1 Br1 84.54(3) 2 2
N1 Cd1 Br1 155.57(3) . 2
Br2 Cd1 Br1 104.544(6) . 2
Br1 Cd1 Br1 80.857(6) . 2
Cd1 Br1 Cd1 97.842(6) . 2
C1 N2 C7 106.44(12) . .
C1 N2 C8 127.04(13) . .
C7 N2 C8 126.52(12) . .
C1 N1 C2 104.72(13) . .
C1 N1 Cd1 115.71(10) . .
C2 N1 Cd1 138.50(10) . .
C6 C5 C4 121.83(14) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C10 C9 C24 120.65(14) . .
C10 C9 C8 119.61(14) . .
C24 C9 C8 119.70(14) . .
N1 C1 N2 113.89(13) . .
N1 C1 H1 123.1 . .
N2 C1 H1 123.1 . .
C3 C4 C5 121.70(15) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C4 C3 C2 117.29(15) . .
C4 C3 H3 121.4 . .
C2 C3 H3 121.4 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N2 C8 C9 110.97(12) . .
N2 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
N2 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C13 C15 C24 120.56(14) . .
C13 C15 C16 118.87(14) . .
C24 C15 C16 120.57(14) . .
C10 C12 C13 122.18(15) . .
C10 C12 H12 118.9 . .
C13 C12 H12 118.9 . .
C5 C6 C7 116.11(15) . .
C5 C6 H6 121.9 . .
C7 C6 H6 121.9 . .
C12 C10 C9 118.66(15) . .
C12 C10 C11 119.52(15) . .
C9 C10 C11 121.79(14) . .
C9 C24 C15 119.14(14) . .
C9 C24 C25 120.56(13) . .
C15 C24 C25 120.28(14) . .
N2 C7 C6 131.64(14) . .
N2 C7 C2 105.51(12) . .
C6 C7 C2 122.84(14) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C2 C3 130.36(14) . .
N1 C2 C7 109.43(13) . .
C3 C2 C7 120.20(14) . .
C12 C13 C15 118.74(14) . .
C12 C13 C14 119.47(15) . .
C15 C13 C14 121.80(15) . .
C23 N3 C17 106.65(13) . .
C23 N3 C16 127.75(13) . .
C17 N3 C16 125.22(13) . .
N4 C22 C21 130.72(14) . .
N4 C22 C17 108.94(13) . .
C21 C22 C17 120.27(14) . .
N3 C17 C18 131.28(14) . .
N3 C17 C22 105.65(13) . .
C18 C17 C22 123.01(14) . .
N4 C23 N3 113.63(13) . .
N4 C23 H23 123.2 . .
N3 C23 H23 123.2 . .
C19 C18 C17 115.75(14) . .
C19 C18 H18 122.1 . .
C17 C18 H18 122.1 . .
N3 C16 C15 111.81(13) . .
N3 C16 H16A 109.3 . .
C15 C16 H16A 109.3 . .
N3 C16 H16B 109.3 . .
C15 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 N4 C22 105.11(13) . .
C23 N4 Cd1 129.10(10) . 2
C22 N4 Cd1 124.74(10) . 2
C26 N5 C27 121.20(17) . .
C26 N5 C28 121.57(17) . .
C27 N5 C28 117.21(15) . .
C21 C20 C19 122.00(14) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C18 C19 C20 121.95(14) . .
C18 C19 H19 119.0 . .
C20 C19 H19 119.0 . .
C20 C21 C22 117.01(14) . .
C20 C21 H21 121.5 . .
C22 C21 H21 121.5 . .
N5 C28 H28A 109.5 . .
N5 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N5 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O1 C26 N5 125.7(2) . .
O1 C26 H26 117.1 . .
N5 C26 H26 117.1 . .
N5 C27 H27A 109.5 . .
N5 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N5 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.2827(13) 2
Cd1 N1 2.3677(13) .
Cd1 Br2 2.5565(2) .
Cd1 Br1 2.6478(3) .
Cd1 Br1 2.8970(3) 2
Br1 Cd1 2.8969(3) 2
N2 C1 1.3538(19) .
N2 C7 1.3846(19) .
N2 C8 1.4715(19) .
N1 C1 1.316(2) .
N1 C2 1.3913(19) .
C5 C6 1.384(2) .
C5 C4 1.405(2) .
C5 H5 0.9500 .
C9 C10 1.403(2) .
C9 C24 1.404(2) .
C9 C8 1.511(2) .
C1 H1 0.9500 .
C4 C3 1.386(2) .
C4 H4 0.9500 .
C3 C2 1.397(2) .
C3 H3 0.9500 .
C11 C10 1.509(2) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C15 C13 1.403(2) .
C15 C24 1.407(2) .
C15 C16 1.509(2) .
C12 C10 1.389(2) .
C12 C13 1.390(2) .
C12 H12 0.9500 .
C6 C7 1.394(2) .
C6 H6 0.9500 .
C24 C25 1.513(2) .
C7 C2 1.404(2) .
C14 C13 1.508(2) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
N3 C23 1.348(2) .
N3 C17 1.3872(19) .
N3 C16 1.4719(19) .
C22 N4 1.3950(19) .
C22 C21 1.398(2) .
C22 C17 1.403(2) .
C17 C18 1.396(2) .
C23 N4 1.316(2) .
C23 H23 0.9500 .
C18 C19 1.384(2) .
C18 H18 0.9500 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
N4 Cd1 2.2827(13) 2
N5 C26 1.338(2) .
N5 C27 1.453(2) .
N5 C28 1.455(2) .
C20 C21 1.384(2) .
C20 C19 1.403(2) .
C20 H20 0.9500 .
C19 H19 0.9500 .
C21 H21 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C26 O1 1.223(3) .
C26 H26 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
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_4
N4 Cd1 Br1 Cd1 64.36(4) 2 2
N1 Cd1 Br1 Cd1 146.12(3) . 2
Br2 Cd1 Br1 Cd1 -113.128(7) . 2
Br1 Cd1 Br1 Cd1 -11.678(8) 2 2
N4 Cd1 N1 C1 64.16(11) 2 .
Br2 Cd1 N1 C1 173.10(11) . .
Br1 Cd1 N1 C1 -63.09(11) . .
Br1 Cd1 N1 C1 1.33(17) 2 .
N4 Cd1 N1 C2 -129.98(15) 2 .
Br2 Cd1 N1 C2 -21.05(15) . .
Br1 Cd1 N1 C2 102.77(15) . .
Br1 Cd1 N1 C2 167.18(10) 2 .
C2 N1 C1 N2 -0.55(18) . .
Cd1 N1 C1 N2 169.81(10) . .
C7 N2 C1 N1 0.10(18) . .
C8 N2 C1 N1 -179.37(14) . .
C6 C5 C4 C3 -0.9(3) . .
C5 C4 C3 C2 1.1(2) . .
C1 N2 C8 C9 1.6(2) . .
C7 N2 C8 C9 -177.74(13) . .
C10 C9 C8 N2 -93.74(16) . .
C24 C9 C8 N2 84.09(17) . .
C4 C5 C6 C7 -0.4(2) . .
C13 C12 C10 C9 -1.6(2) . .
C13 C12 C10 C11 176.34(15) . .
C24 C9 C10 C12 3.2(2) . .
C8 C9 C10 C12 -178.97(14) . .
C24 C9 C10 C11 -174.63(14) . .
C8 C9 C10 C11 3.2(2) . .
C10 C9 C24 C15 -2.8(2) . .
C8 C9 C24 C15 179.37(13) . .
C10 C9 C24 C25 175.48(14) . .
C8 C9 C24 C25 -2.3(2) . .
C13 C15 C24 C9 0.7(2) . .
C16 C15 C24 C9 -179.88(13) . .
C13 C15 C24 C25 -177.57(14) . .
C16 C15 C24 C25 1.8(2) . .
C1 N2 C7 C6 -179.74(16) . .
C8 N2 C7 C6 -0.3(3) . .
C1 N2 C7 C2 0.40(16) . .
C8 N2 C7 C2 179.87(14) . .
C5 C6 C7 N2 -178.31(15) . .
C5 C6 C7 C2 1.5(2) . .
C1 N1 C2 C3 -178.36(16) . .
Cd1 N1 C2 C3 14.8(3) . .
C1 N1 C2 C7 0.79(17) . .
Cd1 N1 C2 C7 -166.05(11) . .
C4 C3 C2 N1 179.10(15) . .
C4 C3 C2 C7 0.0(2) . .
N2 C7 C2 N1 -0.74(16) . .
C6 C7 C2 N1 179.38(14) . .
N2 C7 C2 C3 178.51(13) . .
C6 C7 C2 C3 -1.4(2) . .
C10 C12 C13 C15 -0.5(2) . .
C10 C12 C13 C14 179.91(15) . .
C24 C15 C13 C12 0.9(2) . .
C16 C15 C13 C12 -178.50(14) . .
C24 C15 C13 C14 -179.50(14) . .
C16 C15 C13 C14 1.1(2) . .
C23 N3 C17 C18 176.11(17) . .
C16 N3 C17 C18 2.7(3) . .
C23 N3 C17 C22 -1.15(17) . .
C16 N3 C17 C22 -174.58(14) . .
N4 C22 C17 N3 0.61(17) . .
C21 C22 C17 N3 177.81(14) . .
N4 C22 C17 C18 -176.93(14) . .
C21 C22 C17 C18 0.3(2) . .
C17 N3 C23 N4 1.38(19) . .
C16 N3 C23 N4 174.59(15) . .
N3 C17 C18 C19 -177.17(16) . .
C22 C17 C18 C19 -0.3(2) . .
C23 N3 C16 C15 30.5(2) . .
C17 N3 C16 C15 -157.45(15) . .
C13 C15 C16 N3 83.01(18) . .
C24 C15 C16 N3 -96.38(17) . .
N3 C23 N4 C22 -0.98(19) . .
N3 C23 N4 Cd1 -169.48(11) . 2
C21 C22 N4 C23 -176.63(16) . .
C17 C22 N4 C23 0.19(17) . .
C21 C22 N4 Cd1 -7.5(2) . 2
C17 C22 N4 Cd1 169.34(10) . 2
C17 C18 C19 C20 0.3(2) . .
C21 C20 C19 C18 -0.2(2) . .
C19 C20 C21 C22 0.2(2) . .
N4 C22 C21 C20 176.33(15) . .
C17 C22 C21 C20 -0.2(2) . .
C27 N5 C26 O1 0.5(3) . .
C28 N5 C26 O1 178.75(18) . .
