#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/36/7013694.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_7013694
loop_
_publ_author_name
'Liu, Weisheng'
'Li, Xiaofeng'
'Wen, Yonghong'
'Tan, Minyu'
_publ_section_title
;
 Design and coordination behavior of the first selective recognition
 ligand of 147Pm(III).
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              640
_journal_page_last               644
_journal_paper_doi               10.1039/b312381b
_journal_year                    2004
_chemical_formula_sum            'C42 H54 Gd N13 O27'
_chemical_formula_weight         1330.23
_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                105.260(10)
_cell_angle_beta                 91.220(10)
_cell_angle_gamma                93.220(10)
_cell_formula_units_Z            2
_cell_length_a                   12.184(2)
_cell_length_b                   12.905(2)
_cell_length_c                   18.305(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      16.32
_cell_measurement_theta_min      2.90
_cell_volume                     2770.4(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      289(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω scans'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10504
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        4.03
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.6251
_exptl_absorpt_correction_T_min  0.5489
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1354
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0055(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         9666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0386P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                8425
_reflns_number_total             9666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312381b.txt
_cod_data_source_block           y794
_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 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013694
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
Gd Gd -0.203812(11) 0.707877(11) 0.805250(8) 0.02966(6) Uani 1 1 d . . .
O1 O -0.05339(17) 0.67831(17) 0.71674(11) 0.0449(5) Uani 1 1 d . . .
O2 O -0.25629(17) 0.64322(17) 0.67588(11) 0.0448(5) Uani 1 1 d . . .
O3 O -0.06865(16) 0.64750(16) 0.88503(11) 0.0409(5) Uani 1 1 d . . .
O4 O -0.17968(17) 0.52065(16) 0.77463(12) 0.0424(5) Uani 1 1 d . . .
O5 O -0.20479(16) 0.88048(16) 0.77310(12) 0.0413(5) Uani 1 1 d . . .
O6 O -0.37949(16) 0.77074(17) 0.78114(12) 0.0419(5) Uani 1 1 d . . .
O7 O -0.26127(15) 0.78614(17) 0.92557(11) 0.0405(5) Uani 1 1 d . . .
O8 O -0.35992(17) 0.60056(16) 0.84211(12) 0.0469(5) Uani 1 1 d . . .
O9 O -0.5287(2) 0.5690(3) 0.8561(3) 0.148(2) Uani 1 1 d . . .
O10 O -0.7471(2) 0.7991(2) 1.02934(17) 0.0766(8) Uani 1 1 d . . .
O11 O -0.6718(2) 0.9434(3) 1.10609(19) 0.0966(11) Uani 1 1 d . . .
O12 O -0.2807(3) 1.0473(2) 1.07280(18) 0.0854(9) Uani 1 1 d . . .
O13 O -0.1927(2) 0.9075(3) 1.07040(17) 0.0843(9) Uani 1 1 d . . .
O14 O -0.1137(3) 0.8397(2) 0.57801(16) 0.0897(10) Uani 1 1 d . . .
O15 O -0.1306(3) 1.0558(2) 0.65205(17) 0.0896(10) Uani 1 1 d . . .
O16 O -0.2809(3) 1.0874(3) 0.6017(2) 0.1204(14) Uani 1 1 d . . .
O17 O -0.2013(3) 1.0945(2) 0.34045(16) 0.0772(8) Uani 1 1 d . . .
O18 O -0.1408(3) 0.9516(3) 0.26686(16) 0.0826(9) Uani 1 1 d . . .
O19 O -0.0151(3) 0.6753(3) 0.3683(2) 0.1094(13) Uani 1 1 d . . .
O20 O -0.0713(3) 0.6581(2) 0.4735(2) 0.0943(10) Uani 1 1 d . . .
O21 O -0.2121(3) 0.4357(3) 0.1601(2) 0.0960(10) Uani 1 1 d . . .
O22 O -0.1882(5) 0.4500(3) 0.3071(2) 0.1487(19) Uani 1 1 d . . .
O23 O -0.3008(4) 0.5453(5) 0.3773(3) 0.166(2) Uani 1 1 d . . .
O24 O -0.4039(3) 0.8670(3) 0.3247(2) 0.1099(12) Uani 1 1 d . . .
O25 O -0.4155(3) 0.8804(3) 0.2105(2) 0.1161(13) Uani 1 1 d . . .
O26 O -0.3102(5) 0.5727(5) 0.0092(3) 0.190(3) Uani 1 1 d . . .
O27 O -0.1747(5) 0.5053(5) 0.0362(3) 0.184(3) Uani 1 1 d . . .
N1 N -0.02953(18) 0.83776(19) 0.85318(13) 0.0358(5) Uani 1 1 d . . .
N2 N -0.2371(2) 0.5129(2) 0.56928(14) 0.0449(6) Uani 1 1 d . . .
N3 N -0.1529(2) 0.3687(2) 0.80849(16) 0.0513(7) Uani 1 1 d . . .
N4 N -0.4795(2) 0.8216(2) 0.69361(16) 0.0500(7) Uani 1 1 d . . .
N5 N -0.4463(2) 0.6263(2) 0.87331(18) 0.0567(8) Uani 1 1 d . . .
N6 N -0.6674(2) 0.8599(3) 1.05507(18) 0.0610(8) Uani 1 1 d . . .
N7 N -0.2740(2) 0.9503(3) 1.05684(15) 0.0518(7) Uani 1 1 d . . .
N8 N -0.1939(3) 1.0457(3) 0.5980(2) 0.0692(9) Uani 1 1 d . . .
N9 N -0.1655(3) 1.0047(3) 0.32907(18) 0.0592(8) Uani 1 1 d . . .
N10 N -0.0598(3) 0.7105(3) 0.4284(2) 0.0660(9) Uani 1 1 d . . .
N11 N -0.2553(3) 0.5179(4) 0.3192(3) 0.0876(12) Uani 1 1 d . . .
N12 N -0.3909(3) 0.8320(3) 0.2577(3) 0.0855(11) Uani 1 1 d . . .
N13 N -0.2526(4) 0.5550(4) 0.0551(2) 0.0938(13) Uani 1 1 d . . .
C1 C 0.0647(2) 0.8089(3) 0.80256(17) 0.0434(7) Uani 1 1 d . . .
H1A H 0.1095 0.8741 0.8043 0.052 Uiso 1 1 calc R . .
H1B H 0.1097 0.7621 0.8223 0.052 Uiso 1 1 calc R . .
C2 C 0.0329(3) 0.7546(4) 0.7223(2) 0.0738(12) Uani 1 1 d . . .
H2A H 0.0117 0.8078 0.6968 0.089 Uiso 1 1 calc R . .
H2B H 0.0957 0.7201 0.6971 0.089 Uiso 1 1 calc R . .
C3 C -0.0726(3) 0.6054(3) 0.64351(17) 0.0464(8) Uani 1 1 d . . .
H3A H -0.0399 0.5379 0.6416 0.056 Uiso 1 1 calc R . .
H3B H -0.0401 0.6356 0.6052 0.056 Uiso 1 1 calc R . .
C4 C -0.1954(3) 0.5868(2) 0.62942(16) 0.0385(7) Uani 1 1 d . . .
C5 C -0.1710(3) 0.4463(3) 0.51155(18) 0.0523(9) Uani 1 1 d . . .
H5A H -0.0937 0.4629 0.5262 0.063 Uiso 1 1 calc R . .
H5B H -0.1835 0.4640 0.4638 0.063 Uiso 1 1 calc R . .
C6 C -0.1979(4) 0.3267(3) 0.5004(2) 0.0750(12) Uani 1 1 d . . .
H6A H -0.1865 0.3089 0.5476 0.090 Uiso 1 1 calc R . .
H6B H -0.1509 0.2865 0.4633 0.090 Uiso 1 1 calc R . .
H6C H -0.2733 0.3091 0.4832 0.090 Uiso 1 1 calc R . .
C7 C -0.3578(3) 0.5023(3) 0.5576(2) 0.0661(11) Uani 1 1 d . . .
H7A H -0.3761 0.4662 0.5049 0.079 Uiso 1 1 calc R . .
H7B H -0.3855 0.5736 0.5683 0.079 Uiso 1 1 calc R . .
C8 C -0.4146(3) 0.4402(4) 0.6070(3) 0.0924(15) Uani 1 1 d . . .
H8A H -0.3877 0.3695 0.5968 0.111 Uiso 1 1 calc R . .
H8B H -0.4925 0.4345 0.5962 0.111 Uiso 1 1 calc R . .
H8C H -0.3996 0.4773 0.6594 0.111 Uiso 1 1 calc R . .
C9 C 0.0001(2) 0.8289(2) 0.93047(16) 0.0421(7) Uani 1 1 d . . .
H9A H -0.0579 0.8565 0.9643 0.051 Uiso 1 1 calc R . .
H9B H 0.0671 0.8731 0.9489 0.051 Uiso 1 1 calc R . .
C10 C 0.0167(3) 0.7159(3) 0.93206(18) 0.0487(8) Uani 1 1 d . . .
H10A H 0.0883 0.6953 0.9132 0.058 Uiso 1 1 calc R . .
H10B H 0.0132 0.7093 0.9836 0.058 Uiso 1 1 calc R . .
C11 C -0.0585(3) 0.5374(3) 0.88084(19) 0.0502(8) Uani 1 1 d . . .
H11A H -0.0782 0.5227 0.9283 0.060 Uiso 1 1 calc R . .
H11B H 0.0167 0.5187 0.8708 0.060 Uiso 1 1 calc R . .
C12 C -0.1351(3) 0.4729(2) 0.81733(17) 0.0405(7) Uani 1 1 d . . .
C13 C -0.0998(4) 0.3102(3) 0.8574(2) 0.0672(11) Uani 1 1 d . . .
H13A H -0.1525 0.2566 0.8670 0.081 Uiso 1 1 calc R . .
H13B H -0.0778 0.3604 0.9056 0.081 Uiso 1 1 calc R . .
C14 C -0.0012(3) 0.2560(3) 0.8226(3) 0.0751(12) Uani 1 1 d . . .
H14A H -0.0224 0.2063 0.7748 0.090 Uiso 1 1 calc R . .
H14B H 0.0297 0.2179 0.8558 0.090 Uiso 1 1 calc R . .
H14C H 0.0526 0.3091 0.8149 0.090 Uiso 1 1 calc R . .
C15 C -0.2276(3) 0.3060(3) 0.7464(2) 0.0674(11) Uani 1 1 d . . .
H15A H -0.2020 0.2342 0.7280 0.081 Uiso 1 1 calc R . .
H15B H -0.2257 0.3397 0.7049 0.081 Uiso 1 1 calc R . .
C16 C -0.3434(4) 0.2977(5) 0.7706(4) 0.119(2) Uani 1 1 d . . .
H16A H -0.3449 0.2697 0.8143 0.143 Uiso 1 1 calc R . .
H16B H -0.3877 0.2503 0.7301 0.143 Uiso 1 1 calc R . .
H16C H -0.3722 0.3678 0.7830 0.143 Uiso 1 1 calc R . .
C17 C -0.0592(3) 0.9498(2) 0.86048(19) 0.0467(8) Uani 1 1 d . . .
H17A H 0.0071 0.9972 0.8711 0.056 Uiso 1 1 calc R . .
H17B H -0.1065 0.9714 0.9031 0.056 Uiso 1 1 calc R . .
C18 C -0.1169(2) 0.9630(2) 0.79068(19) 0.0459(8) Uani 1 1 d . . .
H18A H -0.1456 1.0337 0.8001 0.055 Uiso 1 1 calc R . .
H18B H -0.0669 0.9540 0.7492 0.055 Uiso 1 1 calc R . .
C19 C -0.2905(2) 0.8974(3) 0.72425(18) 0.0439(7) Uani 1 1 d . . .
H19A H -0.2687 0.8779 0.6720 0.053 Uiso 1 1 calc R . .
H19B H -0.3081 0.9723 0.7379 0.053 Uiso 1 1 calc R . .
C20 C -0.3884(2) 0.8258(2) 0.73478(17) 0.0389(7) Uani 1 1 d . . .
C21 C -0.5726(3) 0.7491(3) 0.7026(2) 0.0654(10) Uani 1 1 d . . .
H21A H -0.5453 0.6816 0.7068 0.079 Uiso 1 1 calc R . .
H21B H -0.6213 0.7338 0.6580 0.079 Uiso 1 1 calc R . .
C22 C -0.6356(3) 0.7967(4) 0.7710(3) 0.0839(14) Uani 1 1 d . . .
H22A H -0.5869 0.8150 0.8150 0.101 Uiso 1 1 calc R . .
H22B H -0.6927 0.7454 0.7768 0.101 Uiso 1 1 calc R . .
H22C H -0.6678 0.8604 0.7651 0.101 Uiso 1 1 calc R . .
C23 C -0.4930(3) 0.8867(4) 0.6390(2) 0.0722(12) Uani 1 1 d . . .
H23A H -0.4442 0.9513 0.6543 0.087 Uiso 1 1 calc R . .
H23B H -0.5680 0.9086 0.6397 0.087 Uiso 1 1 calc R . .
C24 C -0.4680(5) 0.8246(5) 0.5590(3) 0.1080(19) Uani 1 1 d . . .
H24A H -0.3911 0.8117 0.5565 0.130 Uiso 1 1 calc R . .
H24B H -0.4862 0.8658 0.5243 0.130 Uiso 1 1 calc R . .
H24C H -0.5107 0.7571 0.5456 0.130 Uiso 1 1 calc R . .
C25 C -0.3532(2) 0.7947(2) 0.95665(16) 0.0353(6) Uani 1 1 d . . .
C26 C -0.4500(2) 0.7254(2) 0.93293(17) 0.0400(7) Uani 1 1 d . . .
C27 C -0.5519(2) 0.7464(3) 0.96428(18) 0.0451(8) Uani 1 1 d . . .
H27 H -0.6133 0.7001 0.9457 0.054 Uiso 1 1 calc R . .
C28 C -0.5601(2) 0.8364(3) 1.02304(18) 0.0445(8) Uani 1 1 d . . .
C29 C -0.4699(3) 0.9048(3) 1.05295(17) 0.0463(8) Uani 1 1 d . . .
H29 H -0.4767 0.9654 1.0931 0.056 Uiso 1 1 calc R . .
C30 C -0.3700(2) 0.8812(2) 1.02195(17) 0.0394(7) Uani 1 1 d . . .
C31 C -0.1236(3) 0.8750(3) 0.5216(2) 0.0563(9) Uani 1 1 d . . .
C32 C -0.1646(3) 0.9788(3) 0.52449(19) 0.0518(8) Uani 1 1 d . . .
C33 C -0.1808(3) 1.0191(3) 0.4639(2) 0.0521(8) Uani 1 1 d . . .
H33 H -0.2106 1.0855 0.4701 0.063 Uiso 1 1 calc R . .
C34 C -0.1526(3) 0.9606(3) 0.39321(19) 0.0476(8) Uani 1 1 d . . .
C35 C -0.1120(3) 0.8598(3) 0.3834(2) 0.0492(8) Uani 1 1 d . . .
H35 H -0.0931 0.8206 0.3356 0.059 Uiso 1 1 calc R . .
C36 C -0.0997(3) 0.8180(3) 0.4447(2) 0.0507(8) Uani 1 1 d . . .
C37 C -0.2487(3) 0.5261(3) 0.1835(3) 0.0612(10) Uani 1 1 d . . .
C38 C -0.2743(3) 0.5753(3) 0.2608(2) 0.0595(10) Uani 1 1 d . . .
C39 C -0.3200(3) 0.6714(3) 0.2836(2) 0.0648(10) Uani 1 1 d . . .
H39 H -0.3359 0.6986 0.3342 0.078 Uiso 1 1 calc R . .
C40 C -0.3432(3) 0.7295(3) 0.2321(2) 0.0626(10) Uani 1 1 d . . .
C41 C -0.3223(3) 0.6891(3) 0.1571(2) 0.0649(10) Uani 1 1 d . . .
H41 H -0.3395 0.7270 0.1221 0.078 Uiso 1 1 calc R . .
C42 C -0.2761(3) 0.5933(3) 0.1344(2) 0.0605(10) 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'
Gd Gd -0.1653 3.9035 '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
O7 Gd O2 145.79(7) . . ?
O7 Gd O4 116.77(7) . . ?
O2 Gd O4 74.82(7) . . ?
O7 Gd O6 77.10(7) . . ?
O2 Gd O6 69.74(7) . . ?
O4 Gd O6 119.80(7) . . ?
O7 Gd O5 90.94(7) . . ?
O2 Gd O5 81.30(7) . . ?
O4 Gd O5 152.25(7) . . ?
O6 Gd O5 62.51(7) . . ?
O7 Gd O1 148.23(7) . . ?
O2 Gd O1 63.99(7) . . ?
O4 Gd O1 74.32(7) . . ?
O6 Gd O1 125.26(7) . . ?
O5 Gd O1 82.68(7) . . ?
O7 Gd O3 78.26(7) . . ?
O2 Gd O3 131.78(7) . . ?
O4 Gd O3 63.50(7) . . ?
O6 Gd O3 153.09(7) . . ?
O5 Gd O3 128.66(7) . . ?
O1 Gd O3 81.65(7) . . ?
O7 Gd O8 67.64(7) . . ?
O2 Gd O8 91.62(8) . . ?
O4 Gd O8 66.38(7) . . ?
O6 Gd O8 67.71(7) . . ?
O5 Gd O8 129.05(7) . . ?
O1 Gd O8 138.18(7) . . ?
O3 Gd O8 92.94(7) . . ?
O7 Gd N1 82.46(7) . . ?
O2 Gd N1 122.60(8) . . ?
O4 Gd N1 117.21(7) . . ?
O6 Gd N1 122.76(7) . . ?
O5 Gd N1 65.07(7) . . ?
O1 Gd N1 66.60(7) . . ?
O3 Gd N1 63.80(7) . . ?
O8 Gd N1 145.72(8) . . ?
C2 O1 C3 115.1(2) . . ?
C2 O1 Gd 121.51(19) . . ?
C3 O1 Gd 119.12(17) . . ?
C4 O2 Gd 121.53(18) . . ?
C11 O3 C10 112.4(2) . . ?
C11 O3 Gd 122.27(18) . . ?
C10 O3 Gd 124.78(17) . . ?
C12 O4 Gd 125.12(19) . . ?
C19 O5 C18 115.0(2) . . ?
C19 O5 Gd 119.18(17) . . ?
C18 O5 Gd 125.17(17) . . ?
C20 O6 Gd 119.95(18) . . ?
C25 O7 Gd 134.93(18) . . ?
N5 O8 Gd 132.38(19) . . ?
C17 N1 C9 107.5(2) . . ?
C17 N1 C1 111.8(2) . . ?
C9 N1 C1 109.9(2) . . ?
C17 N1 Gd 108.68(16) . . ?
C9 N1 Gd 106.84(17) . . ?
C1 N1 Gd 111.84(17) . . ?
C4 N2 C5 124.2(3) . . ?
C4 N2 C7 117.5(3) . . ?
C5 N2 C7 118.3(3) . . ?
C12 N3 C15 119.3(3) . . ?
C12 N3 C13 123.1(3) . . ?
C15 N3 C13 117.6(3) . . ?
C20 N4 C21 118.5(3) . . ?
C20 N4 C23 123.3(3) . . ?
C21 N4 C23 118.2(3) . . ?
O9 N5 O8 120.7(3) . . ?
O9 N5 C26 118.6(3) . . ?
O8 N5 C26 120.7(3) . . ?
O10 N6 O11 123.7(3) . . ?
O10 N6 C28 119.4(3) . . ?
O11 N6 C28 116.9(3) . . ?
O13 N7 O12 123.7(3) . . ?
O13 N7 C30 117.9(3) . . ?
O12 N7 C30 118.4(3) . . ?
O16 N8 O15 123.7(4) . . ?
O16 N8 C32 117.8(4) . . ?
O15 N8 C32 118.6(4) . . ?
O18 N9 O17 123.5(3) . . ?
O18 N9 C34 118.8(3) . . ?
O17 N9 C34 117.7(3) . . ?
O20 N10 O19 121.5(4) . . ?
O20 N10 C36 119.8(4) . . ?
O19 N10 C36 118.7(3) . . ?
O23 N11 O22 123.6(5) . . ?
O23 N11 C38 118.4(5) . . ?
O22 N11 C38 117.8(5) . . ?
O24 N12 O25 122.9(4) . . ?
O24 N12 C40 118.3(4) . . ?
O25 N12 C40 118.7(4) . . ?
O26 N13 O27 119.2(5) . . ?
O26 N13 C42 120.2(5) . . ?
O27 N13 C42 120.6(4) . . ?
C2 C1 N1 114.8(3) . . ?
O1 C2 C1 111.4(3) . . ?
O1 C3 C4 107.5(2) . . ?
O2 C4 N2 121.2(3) . . ?
O2 C4 C3 118.3(3) . . ?
N2 C4 C3 120.6(3) . . ?
N2 C5 C6 112.6(3) . . ?
N2 C7 C8 113.2(3) . . ?
N1 C9 C10 112.5(2) . . ?
O3 C10 C9 107.9(2) . . ?
O3 C11 C12 107.4(2) . . ?
O4 C12 N3 122.1(3) . . ?
O4 C12 C11 118.5(3) . . ?
N3 C12 C11 119.4(3) . . ?
N3 C13 C14 112.4(3) . . ?
N3 C15 C16 112.3(4) . . ?
N1 C17 C18 112.8(3) . . ?
O5 C18 C17 105.5(2) . . ?
O5 C19 C20 105.8(2) . . ?
O6 C20 N4 122.1(3) . . ?
O6 C20 C19 118.8(3) . . ?
N4 C20 C19 119.1(3) . . ?
N4 C21 C22 111.9(3) . . ?
N4 C23 C24 111.8(4) . . ?
O7 C25 C26 126.6(3) . . ?
O7 C25 C30 121.0(3) . . ?
C26 C25 C30 112.4(3) . . ?
C27 C26 C25 123.6(3) . . ?
C27 C26 N5 115.8(3) . . ?
C25 C26 N5 120.6(3) . . ?
C28 C27 C26 118.8(3) . . ?
C27 C28 C29 121.8(3) . . ?
C27 C28 N6 119.0(3) . . ?
C29 C28 N6 119.2(3) . . ?
C30 C29 C28 118.2(3) . . ?
C29 C30 C25 124.7(3) . . ?
C29 C30 N7 117.8(3) . . ?
C25 C30 N7 117.5(3) . . ?
O14 C31 C32 123.4(3) . . ?
O14 C31 C36 125.4(3) . . ?
C32 C31 C36 111.2(3) . . ?
C33 C32 C31 125.4(3) . . ?
C33 C32 N8 116.6(3) . . ?
C31 C32 N8 117.9(3) . . ?
C32 C33 C34 119.3(3) . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 N9 119.6(3) . . ?
C35 C34 N9 120.0(3) . . ?
C36 C35 C34 119.8(3) . . ?
C35 C36 C31 123.7(3) . . ?
C35 C36 N10 115.7(3) . . ?
C31 C36 N10 120.5(3) . . ?
O21 C37 C38 125.2(4) . . ?
O21 C37 C42 123.4(4) . . ?
C38 C37 C42 111.3(3) . . ?
C39 C38 C37 123.6(4) . . ?
C39 C38 N11 116.8(4) . . ?
C37 C38 N11 119.6(4) . . ?
C38 C39 C40 120.7(4) . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 N12 120.3(4) . . ?
C39 C40 N12 119.7(4) . . ?
C42 C41 C40 119.3(4) . . ?
C41 C42 N13 117.5(4) . . ?
C41 C42 C37 125.1(4) . . ?
N13 C42 C37 117.5(4) . . ?
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
Gd O7 2.3098(19) . ?
Gd O2 2.355(2) . ?
Gd O4 2.369(2) . ?
Gd O6 2.404(2) . ?
Gd O5 2.450(2) . ?
Gd O1 2.451(2) . ?
Gd O3 2.468(2) . ?
Gd O8 2.498(2) . ?
Gd N1 2.614(2) . ?
O1 C2 1.383(4) . ?
O1 C3 1.427(3) . ?
O2 C4 1.251(3) . ?
O3 C11 1.415(4) . ?
O3 C10 1.435(4) . ?
O4 C12 1.248(3) . ?
O5 C19 1.423(3) . ?
O5 C18 1.436(3) . ?
O6 C20 1.248(4) . ?
O7 C25 1.265(3) . ?
O8 N5 1.228(3) . ?
O9 N5 1.197(4) . ?
O10 N6 1.217(4) . ?
O11 N6 1.231(4) . ?
O12 N7 1.216(4) . ?
O13 N7 1.213(4) . ?
O14 C31 1.241(4) . ?
O15 N8 1.217(4) . ?
O16 N8 1.210(5) . ?
O17 N9 1.228(4) . ?
O18 N9 1.218(4) . ?
O19 N10 1.226(4) . ?
O20 N10 1.203(4) . ?
O21 C37 1.243(5) . ?
O22 N11 1.213(5) . ?
O23 N11 1.188(6) . ?
O24 N12 1.207(5) . ?
O25 N12 1.233(5) . ?
O26 N13 1.160(5) . ?
O27 N13 1.182(5) . ?
N1 C17 1.483(4) . ?
N1 C9 1.488(4) . ?
N1 C1 1.492(4) . ?
N2 C4 1.322(4) . ?
N2 C5 1.463(4) . ?
N2 C7 1.475(4) . ?
N3 C12 1.316(4) . ?
N3 C15 1.471(5) . ?
N3 C13 1.475(4) . ?
N4 C20 1.318(4) . ?
N4 C21 1.470(4) . ?
N4 C23 1.477(5) . ?
N5 C26 1.450(4) . ?
N6 C28 1.458(4) . ?
N7 C30 1.456(4) . ?
N8 C32 1.458(5) . ?
N9 C34 1.443(4) . ?
N10 C36 1.454(4) . ?
N11 C38 1.473(5) . ?
N12 C40 1.441(5) . ?
N13 C42 1.445(6) . ?
C1 C2 1.484(5) . ?
C3 C4 1.508(4) . ?
C5 C6 1.519(5) . ?
C7 C8 1.510(6) . ?
C9 C10 1.491(4) . ?
C11 C12 1.508(4) . ?
C13 C14 1.493(5) . ?
C15 C16 1.495(6) . ?
C17 C18 1.498(4) . ?
C19 C20 1.515(4) . ?
C21 C22 1.490(6) . ?
C23 C24 1.520(6) . ?
C25 C26 1.426(4) . ?
C25 C30 1.432(4) . ?
C26 C27 1.389(4) . ?
C27 C28 1.370(4) . ?
C28 C29 1.378(4) . ?
C29 C30 1.370(4) . ?
C31 C32 1.444(5) . ?
C31 C36 1.450(5) . ?
C32 C33 1.358(5) . ?
C33 C34 1.377(5) . ?
C34 C35 1.386(5) . ?
C35 C36 1.376(5) . ?
C37 C38 1.440(6) . ?
C37 C42 1.450(5) . ?
C38 C39 1.355(5) . ?
C39 C40 1.383(5) . ?
C40 C41 1.370(6) . ?
C41 C42 1.354(5) . ?
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
O7 Gd O1 C2 -30.6(3) . . . . ?
O2 Gd O1 C2 133.1(3) . . . . ?
O4 Gd O1 C2 -146.4(3) . . . . ?
O6 Gd O1 C2 97.9(3) . . . . ?
O5 Gd O1 C2 49.3(3) . . . . ?
O3 Gd O1 C2 -81.7(3) . . . . ?
O8 Gd O1 C2 -166.8(3) . . . . ?
N1 Gd O1 C2 -16.7(3) . . . . ?
O7 Gd O1 C3 173.7(2) . . . . ?
O2 Gd O1 C3 -22.6(2) . . . . ?
O4 Gd O1 C3 57.9(2) . . . . ?
O6 Gd O1 C3 -57.8(2) . . . . ?
O5 Gd O1 C3 -106.4(2) . . . . ?
O3 Gd O1 C3 122.6(2) . . . . ?
O8 Gd O1 C3 37.6(3) . . . . ?
N1 Gd O1 C3 -172.4(2) . . . . ?
O7 Gd O2 C4 -166.7(2) . . . . ?
O4 Gd O2 C4 -51.2(2) . . . . ?
O6 Gd O2 C4 178.3(2) . . . . ?
O5 Gd O2 C4 114.5(2) . . . . ?
O1 Gd O2 C4 28.5(2) . . . . ?
O3 Gd O2 C4 -20.8(3) . . . . ?
O8 Gd O2 C4 -116.2(2) . . . . ?
N1 Gd O2 C4 61.7(2) . . . . ?
O7 Gd O3 C11 118.0(2) . . . . ?
O2 Gd O3 C11 -43.2(2) . . . . ?
O4 Gd O3 C11 -10.1(2) . . . . ?
O6 Gd O3 C11 94.0(3) . . . . ?
O5 Gd O3 C11 -160.3(2) . . . . ?
O1 Gd O3 C11 -86.7(2) . . . . ?
O8 Gd O3 C11 51.6(2) . . . . ?
N1 Gd O3 C11 -154.7(2) . . . . ?
O7 Gd O3 C10 -70.9(2) . . . . ?
O2 Gd O3 C10 127.9(2) . . . . ?
O4 Gd O3 C10 161.0(2) . . . . ?
O6 Gd O3 C10 -94.9(3) . . . . ?
O5 Gd O3 C10 10.8(3) . . . . ?
O1 Gd O3 C10 84.4(2) . . . . ?
O8 Gd O3 C10 -137.3(2) . . . . ?
N1 Gd O3 C10 16.4(2) . . . . ?
O7 Gd O4 C12 -42.7(2) . . . . ?
O2 Gd O4 C12 171.9(2) . . . . ?
O6 Gd O4 C12 -132.7(2) . . . . ?
O5 Gd O4 C12 140.4(2) . . . . ?
O1 Gd O4 C12 105.2(2) . . . . ?
O3 Gd O4 C12 16.9(2) . . . . ?
O8 Gd O4 C12 -89.4(2) . . . . ?
N1 Gd O4 C12 52.7(2) . . . . ?
O7 Gd O5 C19 -105.7(2) . . . . ?
O2 Gd O5 C19 40.8(2) . . . . ?
O4 Gd O5 C19 71.6(3) . . . . ?
O6 Gd O5 C19 -30.80(19) . . . . ?
O1 Gd O5 C19 105.5(2) . . . . ?
O3 Gd O5 C19 178.62(19) . . . . ?
O8 Gd O5 C19 -44.2(2) . . . . ?
N1 Gd O5 C19 173.1(2) . . . . ?
O7 Gd O5 C18 83.7(2) . . . . ?
O2 Gd O5 C18 -129.8(2) . . . . ?
O4 Gd O5 C18 -99.0(3) . . . . ?
O6 Gd O5 C18 158.6(2) . . . . ?
O1 Gd O5 C18 -65.1(2) . . . . ?
O3 Gd O5 C18 8.0(3) . . . . ?
O8 Gd O5 C18 145.2(2) . . . . ?
N1 Gd O5 C18 2.5(2) . . . . ?
O7 Gd O6 C20 129.7(2) . . . . ?
O2 Gd O6 C20 -58.8(2) . . . . ?
O4 Gd O6 C20 -116.6(2) . . . . ?
O5 Gd O6 C20 31.8(2) . . . . ?
O1 Gd O6 C20 -25.3(2) . . . . ?
O3 Gd O6 C20 153.8(2) . . . . ?
O8 Gd O6 C20 -159.4(2) . . . . ?
N1 Gd O6 C20 57.6(2) . . . . ?
O2 Gd O7 C25 20.2(3) . . . . ?
O4 Gd O7 C25 -82.6(3) . . . . ?
O6 Gd O7 C25 34.5(3) . . . . ?
O5 Gd O7 C25 96.0(3) . . . . ?
O1 Gd O7 C25 173.5(2) . . . . ?
O3 Gd O7 C25 -134.6(3) . . . . ?
O8 Gd O7 C25 -36.4(3) . . . . ?
N1 Gd O7 C25 160.7(3) . . . . ?
O7 Gd O8 N5 44.2(3) . . . . ?
O2 Gd O8 N5 -107.8(3) . . . . ?
O4 Gd O8 N5 179.6(3) . . . . ?
O6 Gd O8 N5 -40.5(3) . . . . ?
O5 Gd O8 N5 -27.6(3) . . . . ?
O1 Gd O8 N5 -159.0(3) . . . . ?
O3 Gd O8 N5 120.3(3) . . . . ?
N1 Gd O8 N5 75.4(3) . . . . ?
O7 Gd N1 C17 -70.26(19) . . . . ?
O2 Gd N1 C17 84.6(2) . . . . ?
O4 Gd N1 C17 173.46(18) . . . . ?
O6 Gd N1 C17 -0.9(2) . . . . ?
O5 Gd N1 C17 24.32(18) . . . . ?
O1 Gd N1 C17 117.1(2) . . . . ?
O3 Gd N1 C17 -150.8(2) . . . . ?
O8 Gd N1 C17 -99.2(2) . . . . ?
O7 Gd N1 C9 45.48(17) . . . . ?
O2 Gd N1 C9 -159.62(16) . . . . ?
O4 Gd N1 C9 -70.80(18) . . . . ?
O6 Gd N1 C9 114.81(17) . . . . ?
O5 Gd N1 C9 140.06(19) . . . . ?
O1 Gd N1 C9 -127.19(18) . . . . ?
O3 Gd N1 C9 -35.10(16) . . . . ?
O8 Gd N1 C9 16.6(2) . . . . ?
O7 Gd N1 C1 165.79(19) . . . . ?
O2 Gd N1 C1 -39.3(2) . . . . ?
O4 Gd N1 C1 49.5(2) . . . . ?
O6 Gd N1 C1 -124.89(18) . . . . ?
O5 Gd N1 C1 -99.6(2) . . . . ?
O1 Gd N1 C1 -6.88(18) . . . . ?
O3 Gd N1 C1 85.21(19) . . . . ?
O8 Gd N1 C1 136.89(18) . . . . ?
Gd O8 N5 O9 144.8(4) . . . . ?
Gd O8 N5 C26 -36.6(5) . . . . ?
C17 N1 C1 C2 -94.2(4) . . . . ?
C9 N1 C1 C2 146.5(3) . . . . ?
Gd N1 C1 C2 28.0(4) . . . . ?
C3 O1 C2 C1 -166.1(3) . . . . ?
Gd O1 C2 C1 37.3(4) . . . . ?
N1 C1 C2 O1 -42.3(5) . . . . ?
C2 O1 C3 C4 -140.6(3) . . . . ?
Gd O1 C3 C4 16.6(3) . . . . ?
Gd O2 C4 N2 149.2(2) . . . . ?
Gd O2 C4 C3 -31.1(4) . . . . ?
C5 N2 C4 O2 178.1(3) . . . . ?
C7 N2 C4 O2 2.1(5) . . . . ?
C5 N2 C4 C3 -1.6(5) . . . . ?
C7 N2 C4 C3 -177.6(3) . . . . ?
O1 C3 C4 O2 8.0(4) . . . . ?
O1 C3 C4 N2 -172.3(3) . . . . ?
C4 N2 C5 C6 124.1(4) . . . . ?
C7 N2 C5 C6 -59.9(4) . . . . ?
C4 N2 C7 C8 -78.9(4) . . . . ?
C5 N2 C7 C8 104.8(4) . . . . ?
C17 N1 C9 C10 172.1(3) . . . . ?
C1 N1 C9 C10 -66.0(3) . . . . ?
Gd N1 C9 C10 55.6(3) . . . . ?
C11 O3 C10 C9 178.3(3) . . . . ?
Gd O3 C10 C9 6.4(3) . . . . ?
N1 C9 C10 O3 -42.2(3) . . . . ?
C10 O3 C11 C12 -167.4(3) . . . . ?
Gd O3 C11 C12 4.7(3) . . . . ?
Gd O4 C12 N3 158.6(2) . . . . ?
Gd O4 C12 C11 -21.4(4) . . . . ?
C15 N3 C12 O4 0.1(5) . . . . ?
C13 N3 C12 O4 178.9(3) . . . . ?
C15 N3 C12 C11 -179.9(3) . . . . ?
C13 N3 C12 C11 -1.1(5) . . . . ?
O3 C11 C12 O4 9.6(4) . . . . ?
O3 C11 C12 N3 -170.4(3) . . . . ?
C12 N3 C13 C14 -97.7(4) . . . . ?
C15 N3 C13 C14 81.2(4) . . . . ?
C12 N3 C15 C16 -92.0(4) . . . . ?
C13 N3 C15 C16 89.1(4) . . . . ?
C9 N1 C17 C18 -165.8(3) . . . . ?
C1 N1 C17 C18 73.4(3) . . . . ?
Gd N1 C17 C18 -50.5(3) . . . . ?
C19 O5 C18 C17 161.2(3) . . . . ?
Gd O5 C18 C17 -27.8(3) . . . . ?
N1 C17 C18 O5 51.0(3) . . . . ?
C18 O5 C19 C20 -161.2(2) . . . . ?
Gd O5 C19 C20 27.3(3) . . . . ?
Gd O6 C20 N4 148.2(2) . . . . ?
Gd O6 C20 C19 -30.2(3) . . . . ?
C21 N4 C20 O6 -0.4(5) . . . . ?
C23 N4 C20 O6 179.2(3) . . . . ?
C21 N4 C20 C19 178.0(3) . . . . ?
C23 N4 C20 C19 -2.4(5) . . . . ?
O5 C19 C20 O6 1.3(4) . . . . ?
O5 C19 C20 N4 -177.2(3) . . . . ?
C20 N4 C21 C22 79.9(4) . . . . ?
C23 N4 C21 C22 -99.7(4) . . . . ?
C20 N4 C23 C24 95.2(4) . . . . ?
C21 N4 C23 C24 -85.1(4) . . . . ?
Gd O7 C25 C26 24.1(5) . . . . ?
Gd O7 C25 C30 -154.9(2) . . . . ?
O7 C25 C26 C27 -172.2(3) . . . . ?
C30 C25 C26 C27 6.9(4) . . . . ?
O7 C25 C26 N5 8.1(5) . . . . ?
C30 C25 C26 N5 -172.8(3) . . . . ?
O9 N5 C26 C27 -1.3(5) . . . . ?
O8 N5 C26 C27 -179.9(3) . . . . ?
O9 N5 C26 C25 178.4(4) . . . . ?
O8 N5 C26 C25 -0.2(5) . . . . ?
C25 C26 C27 C28 -2.4(5) . . . . ?
N5 C26 C27 C28 177.3(3) . . . . ?
C26 C27 C28 C29 -1.7(5) . . . . ?
C26 C27 C28 N6 178.8(3) . . . . ?
O10 N6 C28 C27 0.3(5) . . . . ?
O11 N6 C28 C27 -177.7(3) . . . . ?
O10 N6 C28 C29 -179.2(3) . . . . ?
O11 N6 C28 C29 2.7(5) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
N6 C28 C29 C30 -180.0(3) . . . . ?
C28 C29 C30 C25 5.0(5) . . . . ?
C28 C29 C30 N7 -176.4(3) . . . . ?
O7 C25 C30 C29 170.9(3) . . . . ?
C26 C25 C30 C29 -8.3(4) . . . . ?
O7 C25 C30 N7 -7.8(4) . . . . ?
C26 C25 C30 N7 173.1(3) . . . . ?
O13 N7 C30 C29 131.9(3) . . . . ?
O12 N7 C30 C29 -45.9(4) . . . . ?
O13 N7 C30 C25 -49.3(4) . . . . ?
O12 N7 C30 C25 132.9(3) . . . . ?
O14 C31 C32 C33 -177.4(4) . . . . ?
C36 C31 C32 C33 0.9(5) . . . . ?
O14 C31 C32 N8 1.0(6) . . . . ?
C36 C31 C32 N8 179.2(3) . . . . ?
O16 N8 C32 C33 45.2(5) . . . . ?
O15 N8 C32 C33 -135.4(4) . . . . ?
O16 N8 C32 C31 -133.3(4) . . . . ?
O15 N8 C32 C31 46.1(5) . . . . ?
C31 C32 C33 C34 -2.9(6) . . . . ?
N8 C32 C33 C34 178.7(3) . . . . ?
C32 C33 C34 C35 2.5(5) . . . . ?
C32 C33 C34 N9 -177.6(3) . . . . ?
O18 N9 C34 C33 -179.6(3) . . . . ?
O17 N9 C34 C33 0.4(5) . . . . ?
O18 N9 C34 C35 0.4(5) . . . . ?
O17 N9 C34 C35 -179.6(3) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
N9 C34 C35 C36 180.0(3) . . . . ?
C34 C35 C36 C31 -2.1(5) . . . . ?
C34 C35 C36 N10 178.2(3) . . . . ?
O14 C31 C36 C35 179.9(4) . . . . ?
C32 C31 C36 C35 1.7(5) . . . . ?
O14 C31 C36 N10 -0.4(6) . . . . ?
C32 C31 C36 N10 -178.6(3) . . . . ?
O20 N10 C36 C35 -162.2(4) . . . . ?
O19 N10 C36 C35 17.5(5) . . . . ?
O20 N10 C36 C31 18.1(5) . . . . ?
O19 N10 C36 C31 -162.2(4) . . . . ?
O21 C37 C38 C39 -176.1(4) . . . . ?
C42 C37 C38 C39 1.1(5) . . . . ?
O21 C37 C38 N11 1.1(6) . . . . ?
C42 C37 C38 N11 178.3(3) . . . . ?
O23 N11 C38 C39 15.9(6) . . . . ?
O22 N11 C38 C39 -159.3(4) . . . . ?
O23 N11 C38 C37 -161.5(5) . . . . ?
O22 N11 C38 C37 23.3(6) . . . . ?
C37 C38 C39 C40 -1.1(6) . . . . ?
N11 C38 C39 C40 -178.4(3) . . . . ?
C38 C39 C40 C41 1.4(6) . . . . ?
C38 C39 C40 N12 -179.4(4) . . . . ?
O24 N12 C40 C41 -177.0(4) . . . . ?
O25 N12 C40 C41 2.3(6) . . . . ?
O24 N12 C40 C39 3.9(6) . . . . ?
O25 N12 C40 C39 -176.8(4) . . . . ?
C39 C40 C41 C42 -1.7(6) . . . . ?
N12 C40 C41 C42 179.1(4) . . . . ?
C40 C41 C42 N13 -178.3(4) . . . . ?
C40 C41 C42 C37 1.8(6) . . . . ?
O26 N13 C42 C41 -34.4(8) . . . . ?
O27 N13 C42 C41 145.7(6) . . . . ?
O26 N13 C42 C37 145.4(6) . . . . ?
O27 N13 C42 C37 -34.4(7) . . . . ?
O21 C37 C42 C41 175.8(4) . . . . ?
C38 C37 C42 C41 -1.4(5) . . . . ?
O21 C37 C42 N13 -4.0(6) . . . . ?
C38 C37 C42 N13 178.7(4) . . . . ?
