#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:14:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179781 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/77/7007720.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_7007720
loop_
_publ_author_name
'Fritsch, Joseph M.'
'Thoreson, Kristen A.'
'McNeill, Kristopher'
_publ_section_title
;
 Synthesis and structures of acyclic monoanionic tetradentate aza
 beta-diketiminate complexes of magnesium, zinc, and cadmium.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4814
_journal_page_last               4820
_journal_paper_doi               10.1039/b609616f
_journal_year                    2006
_chemical_formula_moiety         'C30 H24 Cd N4 O2, C H2 Cl2'
_chemical_formula_sum            'C31 H26 Cd Cl2 N4 O2'
_chemical_formula_weight         669.86
_chemical_name_common            06072b
_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                113.725(3)
_cell_angle_beta                 104.610(3)
_cell_angle_gamma                95.018(3)
_cell_formula_units_Z            2
_cell_length_a                   9.032(3)
_cell_length_b                   12.744(4)
_cell_length_c                   14.414(4)
_cell_measurement_reflns_used    3042
_cell_measurement_temperature    173(2)
_cell_volume                     1436.0(8)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9956
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.950000
_exptl_absorpt_correction_T_min  0.696788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.377
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0466
_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)+(0.0580P)²+2.3903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                4188
_reflns_number_total             5006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609616f.txt
_cod_data_source_block           06072b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1435.9(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007720
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
Cd1 Cd 0.46851(4) 0.41522(3) 0.20648(3) 0.03310(13) Uani 1 1 d . . .
N1 N 0.3780(5) 0.5817(3) 0.2200(3) 0.0364(9) Uani 1 1 d . . .
N2 N 0.3549(4) 0.4650(3) 0.3404(3) 0.0327(8) Uani 1 1 d . . .
N3 N 0.6060(4) 0.3273(3) 0.2994(3) 0.0350(9) Uani 1 1 d . . .
N4 N 0.7150(4) 0.4253(4) 0.1865(3) 0.0366(9) Uani 1 1 d . . .
Cl1 Cl 0.4762(2) -0.00624(19) 0.12122(15) 0.0815(5) Uani 1 1 d . . .
Cl2 Cl 0.1409(2) -0.04580(17) 0.09108(15) 0.0718(5) Uani 1 1 d . . .
O1 O 0.3887(5) 0.3725(3) 0.0055(3) 0.0515(9) Uani 1 1 d . . .
O2 O 0.2950(4) 0.2563(3) 0.0669(3) 0.0431(8) Uani 1 1 d . . .
C1 C 0.3948(6) 0.6384(5) 0.1619(4) 0.0421(12) Uani 1 1 d . . .
H1A H 0.4556 0.6125 0.1152 0.051 Uiso 1 1 calc R . .
C2 C 0.3270(7) 0.7344(5) 0.1664(4) 0.0476(13) Uani 1 1 d . . .
H2A H 0.3458 0.7747 0.1262 0.057 Uiso 1 1 calc R . .
C3 C 0.2336(7) 0.7691(5) 0.2294(4) 0.0470(13) Uani 1 1 d . . .
H3A H 0.1850 0.8330 0.2323 0.056 Uiso 1 1 calc R . .
C4 C 0.2092(6) 0.7091(4) 0.2911(4) 0.0391(11) Uani 1 1 d . . .
C5 C 0.2870(5) 0.6162(4) 0.2860(4) 0.0336(10) Uani 1 1 d . . .
C6 C 0.2707(5) 0.5538(4) 0.3487(4) 0.0330(10) Uani 1 1 d . . .
C7 C 0.1722(6) 0.5870(4) 0.4107(4) 0.0399(11) Uani 1 1 d . . .
H7A H 0.1588 0.5476 0.4526 0.048 Uiso 1 1 calc R . .
C8 C 0.0912(6) 0.6778(5) 0.4131(4) 0.0447(12) Uani 1 1 d . . .
H8A H 0.0233 0.6969 0.4554 0.054 Uiso 1 1 calc R . .
C9 C 0.1092(6) 0.7386(5) 0.3556(4) 0.0458(12) Uani 1 1 d . . .
H9A H 0.0552 0.8001 0.3588 0.055 Uiso 1 1 calc R . .
C10 C 0.3367(5) 0.3968(4) 0.3888(4) 0.0323(10) Uani 1 1 d . . .
H10A H 0.2599 0.4090 0.4243 0.039 Uiso 1 1 calc R . .
C11 C 0.4184(5) 0.3093(4) 0.3929(4) 0.0321(10) Uani 1 1 d . . .
C12 C 0.5470(5) 0.2823(4) 0.3552(4) 0.0349(10) Uani 1 1 d . . .
H12A H 0.5968 0.2261 0.3711 0.042 Uiso 1 1 calc R . .
C13 C 0.3703(5) 0.2393(4) 0.4474(4) 0.0309(10) Uani 1 1 d . . .
C14 C 0.3723(6) 0.1202(4) 0.4090(4) 0.0399(12) Uani 1 1 d . . .
H14A H 0.4010 0.0829 0.3464 0.048 Uiso 1 1 calc R . .
C15 C 0.3331(6) 0.0543(5) 0.4602(4) 0.0434(12) Uani 1 1 d . . .
H15A H 0.3379 -0.0263 0.4327 0.052 Uiso 1 1 calc R . .
C16 C 0.2869(6) 0.1050(4) 0.5514(4) 0.0401(12) Uani 1 1 d . . .
C17 C 0.2818(6) 0.2233(4) 0.5889(4) 0.0391(11) Uani 1 1 d . . .
H17A H 0.2492 0.2599 0.6499 0.047 Uiso 1 1 calc R . .
C18 C 0.3240(5) 0.2900(4) 0.5383(4) 0.0352(10) Uani 1 1 d . . .
H18A H 0.3210 0.3709 0.5665 0.042 Uiso 1 1 calc R . .
C19 C 0.2485(8) 0.0330(5) 0.6082(5) 0.0616(17) Uani 1 1 d . . .
H19A H 0.1505 0.0465 0.6239 0.092 Uiso 1 1 calc R . .
H19B H 0.3334 0.0567 0.6750 0.092 Uiso 1 1 calc R . .
H19C H 0.2368 -0.0505 0.5621 0.092 Uiso 1 1 calc R . .
C20 C 0.7653(6) 0.4769(5) 0.1321(4) 0.0433(12) Uani 1 1 d . . .
H20A H 0.7082 0.5290 0.1143 0.052 Uiso 1 1 calc R . .
C21 C 0.8994(6) 0.4569(5) 0.1004(4) 0.0472(13) Uani 1 1 d . . .
H21A H 0.9338 0.4969 0.0639 0.057 Uiso 1 1 calc R . .
C22 C 0.9795(6) 0.3794(5) 0.1226(4) 0.0450(13) Uani 1 1 d . . .
H22A H 1.0686 0.3637 0.0999 0.054 Uiso 1 1 calc R . .
C23 C 0.9292(5) 0.3217(4) 0.1801(4) 0.0377(11) Uani 1 1 d . . .
C24 C 0.7960(5) 0.3498(4) 0.2122(4) 0.0331(10) Uani 1 1 d . . .
C25 C 0.7400(5) 0.2954(4) 0.2719(4) 0.0355(11) Uani 1 1 d . . .
C26 C 0.8238(6) 0.2184(5) 0.2965(4) 0.0437(12) Uani 1 1 d . . .
H26A H 0.7914 0.1831 0.3370 0.052 Uiso 1 1 calc R . .
C27 C 0.9553(6) 0.1912(5) 0.2633(4) 0.0464(12) Uani 1 1 d . . .
H27A H 1.0084 0.1373 0.2809 0.056 Uiso 1 1 calc R . .
C28 C 1.0086(6) 0.2413(5) 0.2056(4) 0.0438(12) Uani 1 1 d . . .
H28A H 1.0971 0.2220 0.1833 0.053 Uiso 1 1 calc R . .
C29 C 0.2905(8) -0.0075(6) 0.0444(5) 0.0671(18) Uani 1 1 d . . .
H29A H 0.2702 -0.0644 -0.0308 0.081 Uiso 1 1 calc R . .
H29B H 0.2889 0.0711 0.0469 0.081 Uiso 1 1 calc R . .
C30 C 0.3031(6) 0.2816(4) -0.0087(4) 0.0375(11) Uani 1 1 d . . .
C31 C 0.2037(8) 0.1968(6) -0.1208(5) 0.0695(18) Uani 1 1 d . . .
H31A H 0.2381 0.2168 -0.1721 0.104 Uiso 1 1 calc R . .
H31B H 0.0938 0.2018 -0.1297 0.104 Uiso 1 1 calc R . .
H31C H 0.2148 0.1168 -0.1334 0.104 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 N3 100.68(13) . . ?
O2 Cd1 N1 109.26(13) . . ?
N3 Cd1 N1 144.94(14) . . ?
O2 Cd1 N2 104.66(13) . . ?
N3 Cd1 N2 82.32(13) . . ?
N1 Cd1 N2 72.96(13) . . ?
O2 Cd1 N4 110.83(13) . . ?
N3 Cd1 N4 72.61(13) . . ?
N1 Cd1 N4 111.45(14) . . ?
N2 Cd1 N4 139.47(13) . . ?
O2 Cd1 O1 53.36(11) . . ?
N3 Cd1 O1 132.71(13) . . ?
N1 Cd1 O1 81.17(13) . . ?
N2 Cd1 O1 137.60(13) . . ?
N4 Cd1 O1 81.12(13) . . ?
C1 N1 C5 119.2(4) . . ?
C1 N1 Cd1 124.9(3) . . ?
C5 N1 Cd1 115.6(3) . . ?
C10 N2 C6 120.6(4) . . ?
C10 N2 Cd1 122.4(3) . . ?
C6 N2 Cd1 115.0(3) . . ?
C12 N3 C25 120.1(4) . . ?
C12 N3 Cd1 123.1(3) . . ?
C25 N3 Cd1 114.7(3) . . ?
C20 N4 C24 119.2(4) . . ?
C20 N4 Cd1 125.0(3) . . ?
C24 N4 Cd1 114.1(3) . . ?
C30 O1 Cd1 84.3(3) . . ?
C30 O2 Cd1 99.2(3) . . ?
N1 C1 C2 123.1(5) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C9 119.6(4) . . ?
C5 C4 C3 117.9(4) . . ?
C9 C4 C3 122.5(5) . . ?
N1 C5 C4 120.9(4) . . ?
N1 C5 C6 118.4(4) . . ?
C4 C5 C6 120.8(4) . . ?
C7 C6 N2 126.2(4) . . ?
C7 C6 C5 117.0(4) . . ?
N2 C6 C5 116.7(4) . . ?
C6 C7 C8 121.9(4) . . ?
C6 C7 H7A 119.0 . . ?
C8 C7 H7A 119.0 . . ?
C9 C8 C7 121.2(5) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 C4 119.5(5) . . ?
C8 C9 H9A 120.2 . . ?
C4 C9 H9A 120.2 . . ?
N2 C10 C11 127.3(4) . . ?
N2 C10 H10A 116.4 . . ?
C11 C10 H10A 116.4 . . ?
C10 C11 C12 127.0(4) . . ?
C10 C11 C13 117.4(4) . . ?
C12 C11 C13 115.6(4) . . ?
N3 C12 C11 126.9(4) . . ?
N3 C12 H12A 116.5 . . ?
C11 C12 H12A 116.5 . . ?
C14 C13 C18 117.2(4) . . ?
C14 C13 C11 120.7(4) . . ?
C18 C13 C11 122.1(4) . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 H14A 119.1 . . ?
C15 C14 H14A 119.1 . . ?
C14 C15 C16 121.1(5) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C17 C16 C15 117.4(4) . . ?
C17 C16 C19 122.0(4) . . ?
C15 C16 C19 120.6(5) . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C13 C18 C17 121.2(4) . . ?
C13 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 122.5(5) . . ?
N4 C20 H20A 118.7 . . ?
C21 C20 H20A 118.7 . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C28 C23 C24 120.7(4) . . ?
C28 C23 C22 122.2(4) . . ?
C24 C23 C22 117.1(5) . . ?
N4 C24 C23 121.8(4) . . ?
N4 C24 C25 118.3(4) . . ?
C23 C24 C25 119.9(4) . . ?
C26 C25 N3 126.8(4) . . ?
C26 C25 C24 117.2(4) . . ?
N3 C25 C24 116.0(4) . . ?
C25 C26 C27 122.0(5) . . ?
C25 C26 H26A 119.0 . . ?
C27 C26 H26A 119.0 . . ?
C28 C27 C26 121.3(5) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C27 C28 C23 118.9(4) . . ?
C27 C28 H28A 120.6 . . ?
C23 C28 H28A 120.6 . . ?
Cl1 C29 Cl2 111.8(3) . . ?
Cl1 C29 H29A 109.3 . . ?
Cl2 C29 H29A 109.3 . . ?
Cl1 C29 H29B 109.3 . . ?
Cl2 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
O1 C30 O2 123.2(5) . . ?
O1 C30 C31 118.9(4) . . ?
O2 C30 C31 117.9(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.276(4) . ?
Cd1 N3 2.281(4) . ?
Cd1 N1 2.293(4) . ?
Cd1 N2 2.304(4) . ?
Cd1 N4 2.315(4) . ?
Cd1 O1 2.610(4) . ?
N1 C1 1.334(6) . ?
N1 C5 1.376(6) . ?
N2 C10 1.338(5) . ?
N2 C6 1.400(6) . ?
N3 C12 1.339(5) . ?
N3 C25 1.410(6) . ?
N4 C20 1.340(6) . ?
N4 C24 1.368(6) . ?
Cl1 C29 1.755(7) . ?
Cl2 C29 1.768(6) . ?
O1 C30 1.247(6) . ?
O2 C30 1.270(5) . ?
C1 C2 1.400(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.364(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.429(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.416(7) . ?
C4 C9 1.423(7) . ?
C5 C6 1.448(6) . ?
C6 C7 1.389(6) . ?
C7 C8 1.416(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.369(7) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.402(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.415(6) . ?
C11 C13 1.507(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.394(7) . ?
C13 C18 1.397(6) . ?
C14 C15 1.398(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.399(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.391(7) . ?
C16 C19 1.525(6) . ?
C17 C18 1.407(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.408(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.366(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.434(7) . ?
C22 H22A 0.9500 . ?
C23 C28 1.414(7) . ?
C23 C24 1.419(6) . ?
C24 C25 1.453(6) . ?
C25 C26 1.392(7) . ?
C26 C27 1.409(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.380(7) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.510(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cd1 N1 C1 -81.9(4) . . . . ?
N3 Cd1 N1 C1 131.0(4) . . . . ?
N2 Cd1 N1 C1 178.1(4) . . . . ?
N4 Cd1 N1 C1 40.9(4) . . . . ?
O1 Cd1 N1 C1 -35.9(4) . . . . ?
O2 Cd1 N1 C5 91.4(3) . . . . ?
N3 Cd1 N1 C5 -55.7(4) . . . . ?
N2 Cd1 N1 C5 -8.6(3) . . . . ?
N4 Cd1 N1 C5 -145.8(3) . . . . ?
O1 Cd1 N1 C5 137.5(3) . . . . ?
O2 Cd1 N2 C10 67.9(4) . . . . ?
N3 Cd1 N2 C10 -31.2(3) . . . . ?
N1 Cd1 N2 C10 174.0(4) . . . . ?
N4 Cd1 N2 C10 -82.7(4) . . . . ?
O1 Cd1 N2 C10 119.0(3) . . . . ?
O2 Cd1 N2 C6 -96.2(3) . . . . ?
N3 Cd1 N2 C6 164.7(3) . . . . ?
N1 Cd1 N2 C6 9.8(3) . . . . ?
N4 Cd1 N2 C6 113.1(3) . . . . ?
O1 Cd1 N2 C6 -45.2(4) . . . . ?
O2 Cd1 N3 C12 -72.5(4) . . . . ?
N1 Cd1 N3 C12 76.1(4) . . . . ?
N2 Cd1 N3 C12 31.0(4) . . . . ?
N4 Cd1 N3 C12 178.8(4) . . . . ?
O1 Cd1 N3 C12 -121.8(4) . . . . ?
O2 Cd1 N3 C25 91.3(3) . . . . ?
N1 Cd1 N3 C25 -120.2(3) . . . . ?
N2 Cd1 N3 C25 -165.2(3) . . . . ?
N4 Cd1 N3 C25 -17.4(3) . . . . ?
O1 Cd1 N3 C25 42.0(4) . . . . ?
O2 Cd1 N4 C20 86.6(4) . . . . ?
N3 Cd1 N4 C20 -178.4(4) . . . . ?
N1 Cd1 N4 C20 -35.4(4) . . . . ?
N2 Cd1 N4 C20 -123.9(4) . . . . ?
O1 Cd1 N4 C20 41.4(4) . . . . ?
O2 Cd1 N4 C24 -78.1(3) . . . . ?
N3 Cd1 N4 C24 17.0(3) . . . . ?
N1 Cd1 N4 C24 160.0(3) . . . . ?
N2 Cd1 N4 C24 71.4(4) . . . . ?
O1 Cd1 N4 C24 -123.2(3) . . . . ?
O2 Cd1 O1 C30 -0.1(3) . . . . ?
N3 Cd1 O1 C30 68.0(3) . . . . ?
N1 Cd1 O1 C30 -122.2(3) . . . . ?
N2 Cd1 O1 C30 -69.8(3) . . . . ?
N4 Cd1 O1 C30 124.3(3) . . . . ?
N3 Cd1 O2 C30 -135.9(3) . . . . ?
N1 Cd1 O2 C30 62.6(3) . . . . ?
N2 Cd1 O2 C30 139.3(3) . . . . ?
N4 Cd1 O2 C30 -60.6(3) . . . . ?
O1 Cd1 O2 C30 0.1(3) . . . . ?
C5 N1 C1 C2 1.6(7) . . . . ?
Cd1 N1 C1 C2 174.7(4) . . . . ?
N1 C1 C2 C3 -2.9(8) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C2 C3 C4 C5 1.4(8) . . . . ?
C2 C3 C4 C9 -177.9(5) . . . . ?
C1 N1 C5 C4 1.3(7) . . . . ?
Cd1 N1 C5 C4 -172.5(3) . . . . ?
C1 N1 C5 C6 -179.8(4) . . . . ?
Cd1 N1 C5 C6 6.5(5) . . . . ?
C9 C4 C5 N1 176.6(4) . . . . ?
C3 C4 C5 N1 -2.7(7) . . . . ?
C9 C4 C5 C6 -2.3(7) . . . . ?
C3 C4 C5 C6 178.3(4) . . . . ?
C10 N2 C6 C7 4.9(7) . . . . ?
Cd1 N2 C6 C7 169.3(4) . . . . ?
C10 N2 C6 C5 -174.6(4) . . . . ?
Cd1 N2 C6 C5 -10.1(5) . . . . ?
N1 C5 C6 C7 -177.0(4) . . . . ?
C4 C5 C6 C7 1.9(7) . . . . ?
N1 C5 C6 N2 2.5(6) . . . . ?
C4 C5 C6 N2 -178.5(4) . . . . ?
N2 C6 C7 C8 -179.6(5) . . . . ?
C5 C6 C7 C8 -0.1(7) . . . . ?
C6 C7 C8 C9 -1.3(8) . . . . ?
C7 C8 C9 C4 0.9(8) . . . . ?
C5 C4 C9 C8 0.9(8) . . . . ?
C3 C4 C9 C8 -179.8(5) . . . . ?
C6 N2 C10 C11 -176.2(4) . . . . ?
Cd1 N2 C10 C11 20.6(6) . . . . ?
N2 C10 C11 C12 6.3(8) . . . . ?
N2 C10 C11 C13 -176.6(4) . . . . ?
C25 N3 C12 C11 176.9(4) . . . . ?
Cd1 N3 C12 C11 -20.1(7) . . . . ?
C10 C11 C12 N3 -6.8(8) . . . . ?
C13 C11 C12 N3 176.1(4) . . . . ?
C10 C11 C13 C14 143.8(5) . . . . ?
C12 C11 C13 C14 -38.8(6) . . . . ?
C10 C11 C13 C18 -37.0(6) . . . . ?
C12 C11 C13 C18 140.4(5) . . . . ?
C18 C13 C14 C15 -1.4(7) . . . . ?
C11 C13 C14 C15 177.9(5) . . . . ?
C13 C14 C15 C16 1.3(8) . . . . ?
C14 C15 C16 C17 -0.1(8) . . . . ?
C14 C15 C16 C19 -178.4(5) . . . . ?
C15 C16 C17 C18 -1.1(8) . . . . ?
C19 C16 C17 C18 177.3(5) . . . . ?
C14 C13 C18 C17 0.2(7) . . . . ?
C11 C13 C18 C17 -179.0(4) . . . . ?
C16 C17 C18 C13 1.0(8) . . . . ?
C24 N4 C20 C21 -0.3(7) . . . . ?
Cd1 N4 C20 C21 -164.2(4) . . . . ?
N4 C20 C21 C22 2.1(8) . . . . ?
C20 C21 C22 C23 -1.6(8) . . . . ?
C21 C22 C23 C28 -179.7(5) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C20 N4 C24 C23 -1.9(7) . . . . ?
Cd1 N4 C24 C23 163.7(3) . . . . ?
C20 N4 C24 C25 179.6(4) . . . . ?
Cd1 N4 C24 C25 -14.8(5) . . . . ?
C28 C23 C24 N4 -178.5(4) . . . . ?
C22 C23 C24 N4 2.2(7) . . . . ?
C28 C23 C24 C25 -0.1(7) . . . . ?
C22 C23 C24 C25 -179.3(4) . . . . ?
C12 N3 C25 C26 0.1(7) . . . . ?
Cd1 N3 C25 C26 -164.2(4) . . . . ?
C12 N3 C25 C24 -179.4(4) . . . . ?
Cd1 N3 C25 C24 16.3(5) . . . . ?
N4 C24 C25 C26 179.7(4) . . . . ?
C23 C24 C25 C26 1.1(7) . . . . ?
N4 C24 C25 N3 -0.8(6) . . . . ?
C23 C24 C25 N3 -179.3(4) . . . . ?
N3 C25 C26 C27 178.9(5) . . . . ?
C24 C25 C26 C27 -1.6(7) . . . . ?
C25 C26 C27 C28 0.9(8) . . . . ?
C26 C27 C28 C23 0.3(8) . . . . ?
C24 C23 C28 C27 -0.7(7) . . . . ?
C22 C23 C28 C27 178.5(5) . . . . ?
Cd1 O1 C30 O2 0.2(5) . . . . ?
Cd1 O1 C30 C31 -179.8(5) . . . . ?
Cd1 O2 C30 O1 -0.3(5) . . . . ?
Cd1 O2 C30 C31 179.7(4) . . . . ?
