#------------------------------------------------------------------------------
#$Date: 2021-07-08 11:10:40 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267379 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564039.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_1564039
loop_
_publ_author_name
'Taydakov, Ilya V.'
'Korshunov, Vladislav M.'
'Belousov, Yuriy A.'
'Nelyubina, Yulia V.'
'Marchetti, Fabio'
'Pettinari, Riccardo'
'Pettinari, Claudio'
_publ_section_title
;
 Synthesis, crystal structure and photophysical properties of mixed-ligand
 lanthanide complexes with 1,3-diketonates bearing pyrazole moieties and
 1,10-phenanthroline
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119922
_journal_paper_doi               10.1016/j.ica.2020.119922
_journal_volume                  513
_journal_year                    2020
_chemical_formula_moiety         'C51 H53 Gd N14 O6, 2(C6 H6)'
_chemical_formula_sum            'C63 H65 Gd N14 O6'
_chemical_formula_weight         1271.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 123.7840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.4959(18)
_cell_length_b                   18.5702(10)
_cell_length_c                   22.5305(12)
_cell_measurement_reflns_used    4068
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     11995.8(11)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66472
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.820
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0705 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.7889.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         14486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²+12.6401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11180
_reflns_number_total             14486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-513-119922.CIF
_cod_data_source_block           I
_cod_database_code               1564039
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.759
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11),
 C15(H15), C20(H20), C11A(H11A), C15A(H15A), C20A(H20A), C11B(H11B), C15B(H15B),
  C20B(H20B), C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S),
 C7S(H7S), C8S(H8S), C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C22A(H22D,H22E,H22F),
 C23A(H23D,H23E,H23F), C17B(H17G,H17H,H17I), C18B(H18G,H18H,H18I), C22B(H22G,
 H22H,H22I), C23B(H23G,H23H,H23I)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.13229(2) 0.65392(2) 0.67582(2) 0.01363(4) Uani 1 1 d . . . . .
N1 N 0.07291(9) 0.62233(14) 0.54336(14) 0.0177(6) Uani 1 1 d . . . . .
C2 C 0.08614(12) 0.61907(19) 0.49848(18) 0.0223(8) Uani 1 1 d . . . . .
H2 H 0.1174 0.6315 0.5158 0.027 Uiso 1 1 calc R . . . .
C3 C 0.05668(13) 0.59838(19) 0.42680(19) 0.0274(8) Uani 1 1 d . . . . .
H3 H 0.0678 0.5976 0.3965 0.033 Uiso 1 1 calc R . . . .
C4B C 0.02765(11) 0.60506(17) 0.51728(17) 0.0171(7) Uani 1 1 d . . . . .
C4 C 0.01167(13) 0.57938(19) 0.40118(19) 0.0273(8) Uani 1 1 d . . . . .
H4 H -0.0087 0.5640 0.3531 0.033 Uiso 1 1 calc R . . . .
C4A C -0.00420(12) 0.58275(18) 0.44630(18) 0.0221(8) Uani 1 1 d . . . . .
C5 C -0.05110(13) 0.56692(19) 0.42330(19) 0.0281(9) Uani 1 1 d . . . . .
H5 H -0.0723 0.5497 0.3761 0.034 Uiso 1 1 calc R . . . .
C6B C 0.01238(11) 0.61292(17) 0.56487(17) 0.0165(7) Uani 1 1 d . . . . .
C6A C -0.03474(11) 0.60017(17) 0.53909(18) 0.0197(7) Uani 1 1 d . . . . .
C6 C -0.06591(12) 0.57575(18) 0.46659(19) 0.0256(8) Uani 1 1 d . . . . .
H6 H -0.0975 0.5657 0.4492 0.031 Uiso 1 1 calc R . . . .
C7 C -0.04876(12) 0.61159(18) 0.58578(19) 0.0230(8) Uani 1 1 d . . . . .
H7 H -0.0803 0.6044 0.5702 0.028 Uiso 1 1 calc R . . . .
C8 C -0.01630(12) 0.63327(18) 0.65435(19) 0.0231(8) Uani 1 1 d . . . . .
H8 H -0.0252 0.6419 0.6867 0.028 Uiso 1 1 calc R . . . .
C9 C 0.02998(11) 0.64250(17) 0.67615(18) 0.0198(7) Uani 1 1 d . . . . .
H9 H 0.0522 0.6562 0.7242 0.024 Uiso 1 1 calc R . . . .
N10 N 0.04463(9) 0.63320(13) 0.63347(14) 0.0155(6) Uani 1 1 d . . . . .
O1 O 0.09383(7) 0.76669(12) 0.64519(12) 0.0191(5) Uani 1 1 d . . . . .
O2 O 0.16581(8) 0.72638(12) 0.62971(12) 0.0214(5) Uani 1 1 d . . . . .
N2 N 0.03641(11) 0.99359(16) 0.59804(17) 0.0291(7) Uani 1 1 d . . . . .
N3 N 0.00667(10) 0.94849(17) 0.60167(17) 0.0311(8) Uani 1 1 d . . . . .
N4 N 0.23718(10) 0.88908(15) 0.57086(15) 0.0219(7) Uani 1 1 d . . . . .
N5 N 0.24525(10) 0.82081(16) 0.55829(16) 0.0242(7) Uani 1 1 d . . . . .
C11 C 0.13633(11) 0.84420(19) 0.61878(18) 0.0226(7) Uani 1 1 d . . . . .
H11 H 0.1408 0.8932 0.6119 0.027 Uiso 1 1 calc R . . . .
C12 C 0.10066(11) 0.82853(17) 0.62890(17) 0.0177(7) Uani 1 1 d . . . . .
C13 C 0.16579(11) 0.79352(18) 0.61797(17) 0.0179(7) Uani 1 1 d . . . . .
C14 C 0.06885(11) 0.88725(18) 0.61862(18) 0.0185(7) Uani 1 1 d . . . . .
C15 C 0.07332(12) 0.95969(19) 0.60759(19) 0.0253(8) Uani 1 1 d . . . . .
H15 H 0.0982 0.9809 0.6070 0.030 Uiso 1 1 calc R . . . .
C16 C 0.02635(12) 0.88381(19) 0.61397(19) 0.0244(8) Uani 1 1 d . . . . .
C17 C 0.02589(15) 1.0702(2) 0.5852(2) 0.0407(11) Uani 1 1 d . . . . .
H17A H 0.0498 1.0943 0.5817 0.061 Uiso 1 1 calc GR . . . .
H17B H 0.0255 1.0911 0.6249 0.061 Uiso 1 1 calc GR . . . .
H17C H -0.0047 1.0768 0.5406 0.061 Uiso 1 1 calc GR . . . .
C18 C 0.00204(13) 0.8199(2) 0.6191(2) 0.0356(10) Uani 1 1 d . . . . .
H18A H -0.0209 0.8360 0.6289 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.0249 0.7884 0.6578 0.053 Uiso 1 1 calc GR . . . .
H18C H -0.0138 0.7933 0.5739 0.053 Uiso 1 1 calc GR . . . .
C19 C 0.19794(11) 0.81959(18) 0.59848(18) 0.0185(7) Uani 1 1 d . . . . .
C20 C 0.20898(11) 0.89011(19) 0.59417(18) 0.0207(7) Uani 1 1 d . . . . .
H20 H 0.1984 0.9318 0.6057 0.025 Uiso 1 1 calc R . . . .
C21 C 0.22186(12) 0.77839(19) 0.57564(18) 0.0211(7) Uani 1 1 d . . . . .
C22 C 0.25774(12) 0.94933(19) 0.5565(2) 0.0277(8) Uani 1 1 d . . . . .
H22A H 0.2635 0.9891 0.5890 0.042 Uiso 1 1 calc GR . . . .
H22B H 0.2363 0.9653 0.5070 0.042 Uiso 1 1 calc GR . . . .
H22C H 0.2873 0.9342 0.5636 0.042 Uiso 1 1 calc GR . . . .
C23 C 0.22345(14) 0.69859(19) 0.5694(2) 0.0328(9) Uani 1 1 d . . . . .
H23A H 0.2426 0.6866 0.5510 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.1917 0.6802 0.5367 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.2371 0.6766 0.6166 0.049 Uiso 1 1 calc GR . . . .
O1A O 0.13531(7) 0.69156(12) 0.77851(11) 0.0173(5) Uani 1 1 d . . . . .
O2A O 0.20957(7) 0.65177(13) 0.77029(12) 0.0233(5) Uani 1 1 d . . . . .
N2A N 0.15023(10) 0.72235(15) 0.98950(15) 0.0218(6) Uani 1 1 d . . . . .
N3A N 0.11526(10) 0.76537(16) 0.93902(15) 0.0242(7) Uani 1 1 d . . . . .
N4A N 0.34870(10) 0.57654(17) 0.95743(17) 0.0320(8) Uani 1 1 d . . . . .
N5A N 0.34829(10) 0.57963(18) 0.89676(18) 0.0361(8) Uani 1 1 d . . . . .
C11A C 0.21024(11) 0.65515(19) 0.87552(17) 0.0230(7) Uani 1 1 d . . . . .
H11A H 0.2282 0.6446 0.9252 0.028 Uiso 1 1 calc R . . . .
C12A C 0.16520(11) 0.68328(17) 0.84549(17) 0.0170(7) Uani 1 1 d . . . . .
C13A C 0.23037(11) 0.64159(17) 0.83707(18) 0.0197(7) Uani 1 1 d . . . . .
C14A C 0.15143(11) 0.70674(17) 0.89408(18) 0.0181(7) Uani 1 1 d . . . . .
C15A C 0.17251(12) 0.68738(18) 0.96497(18) 0.0207(7) Uani 1 1 d . . . . .
H15A H 0.1980 0.6552 0.9913 0.025 Uiso 1 1 calc R . . . .
C16A C 0.11583(11) 0.75547(18) 0.88084(18) 0.0198(7) Uani 1 1 d . . . . .
C17A C 0.15851(14) 0.7179(2) 1.06035(19) 0.0317(9) Uani 1 1 d . . . . .
H17D H 0.1878 0.6923 1.0927 0.048 Uiso 1 1 calc GR . . . .
H17E H 0.1328 0.6918 1.0573 0.048 Uiso 1 1 calc GR . . . .
H17F H 0.1605 0.7666 1.0786 0.048 Uiso 1 1 calc GR . . . .
C18A C 0.08196(12) 0.79613(19) 0.81404(19) 0.0257(8) Uani 1 1 d . . . . .
H18D H 0.0790 0.8456 0.8263 0.039 Uiso 1 1 calc GR . . . .
H18E H 0.0515 0.7724 0.7895 0.039 Uiso 1 1 calc GR . . . .
H18F H 0.0933 0.7970 0.7826 0.039 Uiso 1 1 calc GR . . . .
C19A C 0.27907(11) 0.61631(18) 0.87531(18) 0.0209(7) Uani 1 1 d . . . . .
C20A C 0.30848(12) 0.59818(19) 0.9468(2) 0.0262(8) Uani 1 1 d . . . . .
H20A H 0.3013 0.6007 0.9818 0.031 Uiso 1 1 calc R . . . .
C21A C 0.30582(12) 0.6035(2) 0.8465(2) 0.0279(9) Uani 1 1 d . . . . .
C22A C 0.39099(13) 0.5541(2) 1.0244(2) 0.0484(12) Uani 1 1 d . . . . .
H22D H 0.3847 0.5510 1.0617 0.073 Uiso 1 1 calc GR . . . .
H22E H 0.4158 0.5894 1.0383 0.073 Uiso 1 1 calc GR . . . .
H22F H 0.4008 0.5068 1.0180 0.073 Uiso 1 1 calc GR . . . .
C23A C 0.29388(14) 0.6171(3) 0.7726(2) 0.0423(11) Uani 1 1 d . . . . .
H23D H 0.3208 0.6056 0.7706 0.064 Uiso 1 1 calc GR . . . .
H23E H 0.2856 0.6679 0.7603 0.064 Uiso 1 1 calc GR . . . .
H23F H 0.2674 0.5868 0.7386 0.064 Uiso 1 1 calc GR . . . .
O1B O 0.16589(8) 0.56165(12) 0.64195(12) 0.0191(5) Uani 1 1 d . . . . .
O2B O 0.12751(7) 0.54466(12) 0.72294(12) 0.0183(5) Uani 1 1 d . . . . .
N2B N 0.27063(10) 0.40336(16) 0.65572(16) 0.0279(7) Uani 1 1 d . . . . .
N3B N 0.24502(10) 0.43075(15) 0.58842(16) 0.0240(7) Uani 1 1 d . . . . .
N4B N 0.14044(10) 0.33730(16) 0.83673(16) 0.0277(7) Uani 1 1 d . . . . .
N5B N 0.11516(11) 0.38684(16) 0.84594(16) 0.0274(7) Uani 1 1 d . . . . .
C11B C 0.18143(11) 0.46645(18) 0.72229(17) 0.0209(7) Uani 1 1 d . . . . .
H11B H 0.2005 0.4253 0.7448 0.025 Uiso 1 1 calc R . . . .
C12B C 0.18637(11) 0.50326(18) 0.67269(17) 0.0182(7) Uani 1 1 d . . . . .
C13B C 0.15040(11) 0.48600(17) 0.74121(17) 0.0177(7) Uani 1 1 d . . . . .
C14B C 0.21633(11) 0.46865(18) 0.65266(17) 0.0190(7) Uani 1 1 d . . . . .
C15B C 0.25461(12) 0.42429(19) 0.69528(19) 0.0259(8) Uani 1 1 d . . . . .
H15B H 0.2671 0.4112 0.7435 0.031 Uiso 1 1 calc R . . . .
C16B C 0.21210(11) 0.47130(18) 0.58634(18) 0.0191(7) Uani 1 1 d . . . . .
C17B C 0.30905(13) 0.3540(2) 0.6760(2) 0.0418(11) Uani 1 1 d . . . . .
H17G H 0.3299 0.3756 0.6643 0.063 Uiso 1 1 calc GR . . . .
H17H H 0.2966 0.3086 0.6499 0.063 Uiso 1 1 calc GR . . . .
H17I H 0.3264 0.3446 0.7275 0.063 Uiso 1 1 calc GR . . . .
C18B C 0.17609(12) 0.50679(19) 0.51852(18) 0.0221(8) Uani 1 1 d . . . . .
H18G H 0.1746 0.4831 0.4785 0.033 Uiso 1 1 calc GR . . . .
H18H H 0.1842 0.5577 0.5200 0.033 Uiso 1 1 calc GR . . . .
H18I H 0.1457 0.5031 0.5123 0.033 Uiso 1 1 calc GR . . . .
C19B C 0.14134(11) 0.43423(18) 0.78146(17) 0.0196(7) Uani 1 1 d . . . . .
C20B C 0.15648(12) 0.36373(18) 0.79918(18) 0.0233(8) Uani 1 1 d . . . . .
H20B H 0.1750 0.3386 0.7868 0.028 Uiso 1 1 calc R . . . .
C21B C 0.11536(12) 0.44578(18) 0.81214(18) 0.0220(8) Uani 1 1 d . . . . .
C22B C 0.14770(14) 0.2661(2) 0.8681(2) 0.0363(10) Uani 1 1 d . . . . .
H22G H 0.1456 0.2299 0.8347 0.054 Uiso 1 1 calc GR . . . .
H22H H 0.1238 0.2566 0.8777 0.054 Uiso 1 1 calc GR . . . .
H22I H 0.1786 0.2639 0.9128 0.054 Uiso 1 1 calc GR . . . .
C23B C 0.09051(14) 0.5117(2) 0.8113(2) 0.0322(9) Uani 1 1 d . . . . .
H23G H 0.0797 0.5048 0.8430 0.048 Uiso 1 1 calc GR . . . .
H23H H 0.0637 0.5207 0.7626 0.048 Uiso 1 1 calc GR . . . .
H23I H 0.1118 0.5529 0.8278 0.048 Uiso 1 1 calc GR . . . .
C1S C 0.0675(2) 0.0208(3) 0.7832(3) 0.084(2) Uani 1 1 d . . . . .
H1S H 0.0401 -0.0037 0.7474 0.101 Uiso 1 1 calc R . . . .
C2S C 0.1081(3) 0.0107(3) 0.7878(3) 0.091(2) Uani 1 1 d . . . . .
H2S H 0.1091 -0.0199 0.7548 0.109 Uiso 1 1 calc R . . . .
C3S C 0.1486(2) 0.0459(4) 0.8417(4) 0.087(2) Uani 1 1 d . . . . .
H3S H 0.1772 0.0395 0.8457 0.104 Uiso 1 1 calc R . . . .
C4S C 0.1462(2) 0.0897(3) 0.8884(3) 0.0654(17) Uani 1 1 d . . . . .
H4S H 0.1734 0.1136 0.9254 0.079 Uiso 1 1 calc R . . . .
C5S C 0.1050(2) 0.0989(3) 0.8818(3) 0.0681(16) Uani 1 1 d . . . . .
H5S H 0.1037 0.1292 0.9145 0.082 Uiso 1 1 calc R . . . .
C6S C 0.0655(2) 0.0654(3) 0.8290(3) 0.0751(17) Uani 1 1 d . . . . .
H6S H 0.0368 0.0732 0.8244 0.090 Uiso 1 1 calc R . . . .
C7S C 0.0102(3) 0.2309(3) 0.8520(3) 0.098(2) Uani 1 1 d . . . . .
H7S H 0.0276 0.2261 0.8312 0.118 Uiso 1 1 calc R . . . .
C8S C -0.0362(3) 0.2431(4) 0.8107(4) 0.113(3) Uani 1 1 d . . . . .
H8S H -0.0514 0.2462 0.7604 0.135 Uiso 1 1 calc R . . . .
C9S C -0.0620(3) 0.2512(3) 0.8399(4) 0.109(3) Uani 1 1 d . . . . .
H9S H -0.0945 0.2604 0.8098 0.131 Uiso 1 1 calc R . . . .
C10S C -0.0402(2) 0.2457(3) 0.9144(3) 0.095(3) Uani 1 1 d . . . . .
H10S H -0.0575 0.2507 0.9354 0.115 Uiso 1 1 calc R . . . .
C11S C 0.0072(2) 0.2329(3) 0.9557(3) 0.083(2) Uani 1 1 d . . . . .
H11S H 0.0228 0.2292 1.0061 0.099 Uiso 1 1 calc R . . . .
C12S C 0.0322(2) 0.2253(3) 0.9257(3) 0.089(2) Uani 1 1 d . . . . .
H12S H 0.0648 0.2162 0.9553 0.107 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'
Gd Gd -0.1653 3.9035 '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
N1 Gd1 N10 62.37(8) . .
O1 Gd1 N1 84.73(8) . .
O1 Gd1 N10 71.37(8) . .
O1 Gd1 O1B 145.51(7) . .
O2 Gd1 N1 83.59(8) . .
O2 Gd1 N10 131.79(8) . .
O2 Gd1 O1 72.50(7) . .
O2 Gd1 O1A 119.79(8) . .
O2 Gd1 O1B 80.03(8) . .
O1A Gd1 N1 140.79(8) . .
O1A Gd1 N10 79.37(8) . .
O1A Gd1 O1 74.70(7) . .
O1A Gd1 O1B 138.66(7) . .
O2A Gd1 N1 146.11(8) . .
O2A Gd1 N10 146.39(8) . .
O2A Gd1 O1 117.18(8) . .
O2A Gd1 O2 79.53(8) . .
O2A Gd1 O1A 72.71(7) . .
O2A Gd1 O1B 76.60(8) . .
O2A Gd1 O2B 84.44(8) . .
O1B Gd1 N1 71.64(8) . .
O1B Gd1 N10 115.83(8) . .
O2B Gd1 N1 96.72(8) . .
O2B Gd1 N10 71.48(8) . .
O2B Gd1 O1 136.94(7) . .
O2B Gd1 O2 150.55(7) . .
O2B Gd1 O1A 77.77(7) . .
O2B Gd1 O1B 72.27(7) . .
C2 N1 Gd1 120.4(2) . .
C2 N1 C4B 117.3(3) . .
C4B N1 Gd1 122.3(2) . .
N1 C2 H2 118.1 . .
N1 C2 C3 123.8(3) . .
C3 C2 H2 118.1 . .
C2 C3 H3 120.6 . .
C4 C3 C2 118.9(3) . .
C4 C3 H3 120.6 . .
N1 C4B C4A 122.8(3) . .
N1 C4B C6B 117.4(3) . .
C4A C4B C6B 119.8(3) . .
C3 C4 H4 120.2 . .
C3 C4 C4A 119.5(3) . .
C4A C4 H4 120.2 . .
C4B C4A C5 118.9(3) . .
C4 C4A C4B 117.7(3) . .
C4 C4A C5 123.3(3) . .
C4A C5 H5 119.2 . .
C6 C5 C4A 121.6(3) . .
C6 C5 H5 119.2 . .
C6A C6B C4B 119.4(3) . .
N10 C6B C4B 117.8(3) . .
N10 C6B C6A 122.8(3) . .
C6B C6A C6 118.9(3) . .
C7 C6A C6B 117.8(3) . .
C7 C6A C6 123.3(3) . .
C5 C6 C6A 121.2(3) . .
C5 C6 H6 119.4 . .
C6A C6 H6 119.4 . .
C6A C7 H7 120.5 . .
C8 C7 C6A 119.1(3) . .
C8 C7 H7 120.5 . .
C7 C8 H8 120.3 . .
C7 C8 C9 119.4(3) . .
C9 C8 H8 120.3 . .
C8 C9 H9 118.2 . .
N10 C9 C8 123.6(3) . .
N10 C9 H9 118.2 . .
C6B N10 Gd1 119.9(2) . .
C9 N10 Gd1 122.8(2) . .
C9 N10 C6B 117.4(3) . .
C12 O1 Gd1 136.2(2) . .
C13 O2 Gd1 134.9(2) . .
N3 N2 C17 120.0(3) . .
C15 N2 N3 112.7(3) . .
C15 N2 C17 127.3(3) . .
C16 N3 N2 104.7(3) . .
N5 N4 C22 119.2(3) . .
C20 N4 N5 111.9(3) . .
C20 N4 C22 128.9(3) . .
C21 N5 N4 105.2(3) . .
C12 C11 H11 117.4 . .
C13 C11 H11 117.4 . .
C13 C11 C12 125.1(3) . .
O1 C12 C11 123.8(3) . .
O1 C12 C14 118.4(3) . .
C11 C12 C14 117.8(3) . .
O2 C13 C11 125.1(3) . .
O2 C13 C19 117.8(3) . .
C11 C13 C19 117.0(3) . .
C15 C14 C12 126.7(3) . .
C15 C14 C16 104.1(3) . .
C16 C14 C12 129.1(3) . .
N2 C15 C14 107.2(3) . .
N2 C15 H15 126.4 . .
C14 C15 H15 126.4 . .
N3 C16 C14 111.3(3) . .
N3 C16 C18 119.3(3) . .
C14 C16 C18 129.4(3) . .
N2 C17 H17A 109.5 . .
N2 C17 H17B 109.5 . .
N2 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C13 127.6(3) . .
C20 C19 C21 104.3(3) . .
C21 C19 C13 127.9(3) . .
N4 C20 C19 107.6(3) . .
N4 C20 H20 126.2 . .
C19 C20 H20 126.2 . .
N5 C21 C19 111.0(3) . .
N5 C21 C23 120.0(3) . .
C19 C21 C23 129.0(3) . .
N4 C22 H22A 109.5 . .
N4 C22 H22B 109.5 . .
N4 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C12A O1A Gd1 133.5(2) . .
C13A O2A Gd1 134.2(2) . .
N3A N2A C17A 119.3(3) . .
C15A N2A N3A 112.6(3) . .
C15A N2A C17A 128.1(3) . .
C16A N3A N2A 104.4(3) . .
N5A N4A C22A 119.7(3) . .
C20A N4A N5A 112.3(3) . .
C20A N4A C22A 127.9(4) . .
C21A N5A N4A 105.1(3) . .
C12A C11A H11A 117.8 . .
C13A C11A H11A 117.8 . .
C13A C11A C12A 124.3(3) . .
O1A C12A C11A 124.3(3) . .
O1A C12A C14A 117.2(3) . .
C11A C12A C14A 118.5(3) . .
O2A C13A C11A 123.9(3) . .
O2A C13A C19A 116.7(3) . .
C11A C13A C19A 119.4(3) . .
C15A C14A C12A 126.7(3) . .
C15A C14A C16A 104.3(3) . .
C16A C14A C12A 129.0(3) . .
N2A C15A C14A 107.3(3) . .
N2A C15A H15A 126.4 . .
C14A C15A H15A 126.4 . .
N3A C16A C14A 111.4(3) . .
N3A C16A C18A 119.2(3) . .
C14A C16A C18A 129.3(3) . .
N2A C17A H17D 109.5 . .
N2A C17A H17E 109.5 . .
N2A C17A H17F 109.5 . .
H17D C17A H17E 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
C16A C18A H18D 109.5 . .
C16A C18A H18E 109.5 . .
C16A C18A H18F 109.5 . .
H18D C18A H18E 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C20A C19A C13A 128.0(3) . .
C20A C19A C21A 104.5(3) . .
C21A C19A C13A 127.4(3) . .
N4A C20A C19A 107.3(3) . .
N4A C20A H20A 126.4 . .
C19A C20A H20A 126.4 . .
N5A C21A C19A 110.8(3) . .
N5A C21A C23A 119.6(3) . .
C19A C21A C23A 129.5(3) . .
N4A C22A H22D 109.5 . .
N4A C22A H22E 109.5 . .
N4A C22A H22F 109.5 . .
H22D C22A H22E 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
C21A C23A H23D 109.5 . .
C21A C23A H23E 109.5 . .
C21A C23A H23F 109.5 . .
H23D C23A H23E 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
C12B O1B Gd1 130.7(2) . .
C13B O2B Gd1 134.6(2) . .
N3B N2B C17B 119.9(3) . .
C15B N2B N3B 112.4(3) . .
C15B N2B C17B 127.7(3) . .
C16B N3B N2B 105.2(3) . .
N5B N4B C22B 119.5(3) . .
C20B N4B N5B 112.0(3) . .
C20B N4B C22B 128.4(3) . .
C21B N5B N4B 105.1(3) . .
C12B C11B H11B 117.7 . .
C12B C11B C13B 124.7(3) . .
C13B C11B H11B 117.7 . .
O1B C12B C11B 125.1(3) . .
O1B C12B C14B 118.3(3) . .
C11B C12B C14B 116.5(3) . .
O2B C13B C11B 124.4(3) . .
O2B C13B C19B 117.0(3) . .
C11B C13B C19B 118.6(3) . .
C15B C14B C12B 126.9(3) . .
C15B C14B C16B 104.5(3) . .
C16B C14B C12B 128.6(3) . .
N2B C15B C14B 107.3(3) . .
N2B C15B H15B 126.4 . .
C14B C15B H15B 126.4 . .
N3B C16B C14B 110.8(3) . .
N3B C16B C18B 119.5(3) . .
C14B C16B C18B 129.5(3) . .
N2B C17B H17G 109.5 . .
N2B C17B H17H 109.5 . .
N2B C17B H17I 109.5 . .
H17G C17B H17H 109.5 . .
H17G C17B H17I 109.5 . .
H17H C17B H17I 109.5 . .
C16B C18B H18G 109.5 . .
C16B C18B H18H 109.5 . .
C16B C18B H18I 109.5 . .
H18G C18B H18H 109.5 . .
H18G C18B H18I 109.5 . .
H18H C18B H18I 109.5 . .
C20B C19B C13B 128.4(3) . .
C20B C19B C21B 104.0(3) . .
C21B C19B C13B 127.6(3) . .
N4B C20B C19B 107.9(3) . .
N4B C20B H20B 126.0 . .
C19B C20B H20B 126.0 . .
N5B C21B C19B 111.0(3) . .
N5B C21B C23B 119.7(3) . .
C19B C21B C23B 129.3(3) . .
N4B C22B H22G 109.5 . .
N4B C22B H22H 109.5 . .
N4B C22B H22I 109.5 . .
H22G C22B H22H 109.5 . .
H22G C22B H22I 109.5 . .
H22H C22B H22I 109.5 . .
C21B C23B H23G 109.5 . .
C21B C23B H23H 109.5 . .
C21B C23B H23I 109.5 . .
H23G C23B H23H 109.5 . .
H23G C23B H23I 109.5 . .
H23H C23B H23I 109.5 . .
C2S C1S H1S 119.5 . .
C6S C1S H1S 119.5 . .
C6S C1S C2S 120.9(6) . .
C1S C2S H2S 120.4 . .
C1S C2S C3S 119.2(6) . .
C3S C2S H2S 120.4 . .
C2S C3S H3S 120.4 . .
C4S C3S C2S 119.3(6) . .
C4S C3S H3S 120.4 . .
C3S C4S H4S 120.1 . .
C5S C4S C3S 119.8(6) . .
C5S C4S H4S 120.1 . .
C4S C5S H5S 119.4 . .
C4S C5S C6S 121.2(6) . .
C6S C5S H5S 119.4 . .
C1S C6S C5S 119.6(7) . .
C1S C6S H6S 120.2 . .
C5S C6S H6S 120.2 . .
C8S C7S H7S 120.5 . .
C8S C7S C12S 118.9(8) . .
C12S C7S H7S 120.5 . .
C7S C8S H8S 119.2 . .
C7S C8S C9S 121.5(7) . .
C9S C8S H8S 119.2 . .
C8S C9S H9S 119.9 . .
C8S C9S C10S 120.2(7) . .
C10S C9S H9S 119.9 . .
C9S C10S H10S 121.3 . .
C11S C10S C9S 117.4(8) . .
C11S C10S H10S 121.3 . .
C10S C11S H11S 119.3 . .
C12S C11S C10S 121.4(7) . .
C12S C11S H11S 119.3 . .
C7S C12S H12S 119.8 . .
C11S C12S C7S 120.5(7) . .
C11S C12S H12S 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 N1 2.578(3) .
Gd1 N10 2.644(3) .
Gd1 O1 2.367(2) .
Gd1 O2 2.359(2) .
Gd1 O1A 2.363(2) .
Gd1 O2A 2.308(2) .
Gd1 O1B 2.418(2) .
Gd1 O2B 2.338(2) .
N1 C2 1.322(4) .
N1 C4B 1.366(4) .
C2 H2 0.9500 .
C2 C3 1.401(5) .
C3 H3 0.9500 .
C3 C4 1.368(5) .
C4B C4A 1.408(4) .
C4B C6B 1.441(4) .
C4 H4 0.9500 .
C4 C4A 1.399(5) .
C4A C5 1.428(5) .
C5 H5 0.9500 .
C5 C6 1.339(5) .
C6B C6A 1.409(4) .
C6B N10 1.362(4) .
C6A C6 1.441(5) .
C6A C7 1.397(5) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C7 C8 1.371(5) .
C8 H8 0.9500 .
C8 C9 1.396(4) .
C9 H9 0.9500 .
C9 N10 1.323(4) .
O1 C12 1.267(4) .
O2 C13 1.274(4) .
N2 N3 1.361(4) .
N2 C15 1.326(4) .
N2 C17 1.457(4) .
N3 C16 1.331(4) .
N4 N5 1.361(4) .
N4 C20 1.338(4) .
N4 C22 1.455(4) .
N5 C21 1.332(4) .
C11 H11 0.9500 .
C11 C12 1.401(4) .
C11 C13 1.393(5) .
C12 C14 1.471(4) .
C13 C19 1.483(4) .
C14 C15 1.392(5) .
C14 C16 1.412(4) .
C15 H15 0.9500 .
C16 C18 1.495(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.382(5) .
C19 C21 1.416(4) .
C20 H20 0.9500 .
C21 C23 1.492(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
O1A C12A 1.278(4) .
O2A C13A 1.270(4) .
N2A N3A 1.364(4) .
N2A C15A 1.338(4) .
N2A C17A 1.459(4) .
N3A C16A 1.334(4) .
N4A N5A 1.360(4) .
N4A C20A 1.332(4) .
N4A C22A 1.459(5) .
N5A C21A 1.335(5) .
C11A H11A 0.9500 .
C11A C12A 1.405(4) .
C11A C13A 1.402(4) .
C12A C14A 1.480(4) .
C13A C19A 1.475(4) .
C14A C15A 1.385(5) .
C14A C16A 1.417(4) .
C15A H15A 0.9500 .
C16A C18A 1.498(5) .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19A C20A 1.386(5) .
C19A C21A 1.413(5) .
C20A H20A 0.9500 .
C21A C23A 1.496(5) .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
O1B C12B 1.269(4) .
O2B C13B 1.272(4) .
N2B N3B 1.360(4) .
N2B C15B 1.341(4) .
N2B C17B 1.460(4) .
N3B C16B 1.341(4) .
N4B N5B 1.360(4) .
N4B C20B 1.335(4) .
N4B C22B 1.453(4) .
N5B C21B 1.336(4) .
C11B H11B 0.9500 .
C11B C12B 1.399(4) .
C11B C13B 1.403(4) .
C12B C14B 1.485(4) .
C13B C19B 1.470(4) .
C14B C15B 1.391(5) .
C14B C16B 1.419(4) .
C15B H15B 0.9500 .
C16B C18B 1.484(5) .
C17B H17G 0.9800 .
C17B H17H 0.9800 .
C17B H17I 0.9800 .
C18B H18G 0.9800 .
C18B H18H 0.9800 .
C18B H18I 0.9800 .
C19B C20B 1.384(5) .
C19B C21B 1.420(5) .
C20B H20B 0.9500 .
C21B C23B 1.488(5) .
C22B H22G 0.9800 .
C22B H22H 0.9800 .
C22B H22I 0.9800 .
C23B H23G 0.9800 .
C23B H23H 0.9800 .
C23B H23I 0.9800 .
C1S H1S 0.9500 .
C1S C2S 1.360(9) .
C1S C6S 1.354(8) .
C2S H2S 0.9500 .
C2S C3S 1.402(9) .
C3S H3S 0.9500 .
C3S C4S 1.367(8) .
C4S H4S 0.9500 .
C4S C5S 1.355(8) .
C5S H5S 0.9500 .
C5S C6S 1.362(7) .
C6S H6S 0.9500 .
C7S H7S 0.9500 .
C7S C8S 1.351(9) .
C7S C12S 1.393(8) .
C8S H8S 0.9500 .
C8S C9S 1.377(10) .
C9S H9S 0.9500 .
C9S C10S 1.411(9) .
C10S H10S 0.9500 .
C10S C11S 1.381(8) .
C11S H11S 0.9500 .
C11S C12S 1.366(9) .
C12S H12S 0.9500 .
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
Gd1 N1 C2 C3 176.3(3) . . . .
Gd1 N1 C4B C4A -175.3(2) . . . .
Gd1 N1 C4B C6B 6.9(4) . . . .
Gd1 O1 C12 C11 5.9(5) . . . .
Gd1 O1 C12 C14 -175.3(2) . . . .
Gd1 O2 C13 C11 -12.7(5) . . . .
Gd1 O2 C13 C19 170.5(2) . . . .
Gd1 O1A C12A C11A 10.0(5) . . . .
Gd1 O1A C12A C14A -171.6(2) . . . .
Gd1 O2A C13A C11A -25.6(5) . . . .
Gd1 O2A C13A C19A 156.5(2) . . . .
Gd1 O1B C12B C11B 22.2(5) . . . .
Gd1 O1B C12B C14B -160.9(2) . . . .
Gd1 O2B C13B C11B -14.6(5) . . . .
Gd1 O2B C13B C19B 168.9(2) . . . .
N1 C2 C3 C4 -0.9(5) . . . .
N1 C4B C4A C4 -0.8(5) . . . .
N1 C4B C4A C5 -179.0(3) . . . .
N1 C4B C6B C6A 176.0(3) . . . .
N1 C4B C6B N10 -3.5(4) . . . .
C2 N1 C4B C4A 1.6(5) . . . .
C2 N1 C4B C6B -176.2(3) . . . .
C2 C3 C4 C4A 1.6(5) . . . .
C3 C4 C4A C4B -0.8(5) . . . .
C3 C4 C4A C5 177.2(3) . . . .
C4B N1 C2 C3 -0.7(5) . . . .
C4B C4A C5 C6 2.9(5) . . . .
C4B C6B C6A C6 3.3(5) . . . .
C4B C6B C6A C7 -177.0(3) . . . .
C4B C6B N10 Gd1 -1.3(4) . . . .
C4B C6B N10 C9 177.9(3) . . . .
C4 C4A C5 C6 -175.1(3) . . . .
C4A C4B C6B C6A -1.8(5) . . . .
C4A C4B C6B N10 178.7(3) . . . .
C4A C5 C6 C6A -1.4(5) . . . .
C6B C4B C4A C4 176.9(3) . . . .
C6B C4B C4A C5 -1.2(5) . . . .
C6B C6A C6 C5 -1.7(5) . . . .
C6B C6A C7 C8 -1.1(5) . . . .
C6A C6B N10 Gd1 179.2(2) . . . .
C6A C6B N10 C9 -1.5(5) . . . .
C6A C7 C8 C9 -0.8(5) . . . .
C6 C6A C7 C8 178.5(3) . . . .
C7 C6A C6 C5 178.6(3) . . . .
C7 C8 C9 N10 1.8(5) . . . .
C8 C9 N10 Gd1 178.6(2) . . . .
C8 C9 N10 C6B -0.6(5) . . . .
N10 C6B C6A C6 -177.2(3) . . . .
N10 C6B C6A C7 2.4(5) . . . .
O1 C12 C14 C15 173.2(3) . . . .
O1 C12 C14 C16 -10.3(5) . . . .
O2 C13 C19 C20 -169.3(3) . . . .
O2 C13 C19 C21 15.2(5) . . . .
N2 N3 C16 C14 0.3(4) . . . .
N2 N3 C16 C18 -178.3(3) . . . .
N3 N2 C15 C14 -0.2(4) . . . .
N4 N5 C21 C19 0.9(4) . . . .
N4 N5 C21 C23 -179.1(3) . . . .
N5 N4 C20 C19 0.8(4) . . . .
C11 C12 C14 C15 -7.9(5) . . . .
C11 C12 C14 C16 168.6(3) . . . .
C11 C13 C19 C20 13.6(5) . . . .
C11 C13 C19 C21 -161.9(3) . . . .
C12 C11 C13 O2 -3.5(6) . . . .
C12 C11 C13 C19 173.4(3) . . . .
C12 C14 C15 N2 177.5(3) . . . .
C12 C14 C16 N3 -177.5(3) . . . .
C12 C14 C16 C18 0.9(6) . . . .
C13 C11 C12 O1 6.9(6) . . . .
C13 C11 C12 C14 -172.0(3) . . . .
C13 C19 C20 N4 -176.5(3) . . . .
C13 C19 C21 N5 175.8(3) . . . .
C13 C19 C21 C23 -4.1(6) . . . .
C15 N2 N3 C16 -0.1(4) . . . .
C15 C14 C16 N3 -0.4(4) . . . .
C15 C14 C16 C18 178.0(4) . . . .
C16 C14 C15 N2 0.3(4) . . . .
C17 N2 N3 C16 -179.7(3) . . . .
C17 N2 C15 C14 179.5(4) . . . .
C20 N4 N5 C21 -1.1(4) . . . .
C20 C19 C21 N5 -0.5(4) . . . .
C20 C19 C21 C23 179.5(4) . . . .
C21 C19 C20 N4 -0.2(4) . . . .
C22 N4 N5 C21 -179.4(3) . . . .
C22 N4 C20 C19 178.9(3) . . . .
O1A C12A C14A C15A 162.8(3) . . . .
O1A C12A C14A C16A -20.1(5) . . . .
O2A C13A C19A C20A -176.8(3) . . . .
O2A C13A C19A C21A 1.5(5) . . . .
N2A N3A C16A C14A -0.6(4) . . . .
N2A N3A C16A C18A -178.9(3) . . . .
N3A N2A C15A C14A -0.7(4) . . . .
N4A N5A C21A C19A 0.5(4) . . . .
N4A N5A C21A C23A 176.9(3) . . . .
N5A N4A C20A C19A 0.5(4) . . . .
C11A C12A C14A C15A -18.7(5) . . . .
C11A C12A C14A C16A 158.4(3) . . . .
C11A C13A C19A C20A 5.2(5) . . . .
C11A C13A C19A C21A -176.5(3) . . . .
C12A C11A C13A O2A -1.7(6) . . . .
C12A C11A C13A C19A 176.1(3) . . . .
C12A C14A C15A N2A 177.9(3) . . . .
C12A C14A C16A N3A -177.3(3) . . . .
C12A C14A C16A C18A 0.7(6) . . . .
C13A C11A C12A O1A 8.9(6) . . . .
C13A C11A C12A C14A -169.5(3) . . . .
C13A C19A C20A N4A 178.4(3) . . . .
C13A C19A C21A N5A -178.8(3) . . . .
C13A C19A C21A C23A 5.3(6) . . . .
C15A N2A N3A C16A 0.8(4) . . . .
C15A C14A C16A N3A 0.2(4) . . . .
C15A C14A C16A C18A 178.3(3) . . . .
C16A C14A C15A N2A 0.3(4) . . . .
C17A N2A N3A C16A -177.8(3) . . . .
C17A N2A C15A C14A 177.8(3) . . . .
C20A N4A N5A C21A -0.6(4) . . . .
C20A C19A C21A N5A -0.2(4) . . . .
C20A C19A C21A C23A -176.1(4) . . . .
C21A C19A C20A N4A -0.2(4) . . . .
C22A N4A N5A C21A -178.3(3) . . . .
C22A N4A C20A C19A 178.0(4) . . . .
O1B C12B C14B C15B 152.6(3) . . . .
O1B C12B C14B C16B -29.2(5) . . . .
O2B C13B C19B C20B 170.5(3) . . . .
O2B C13B C19B C21B -10.5(5) . . . .
N2B N3B C16B C14B -1.0(4) . . . .
N2B N3B C16B C18B -176.9(3) . . . .
N3B N2B C15B C14B -0.5(4) . . . .
N4B N5B C21B C19B -0.5(4) . . . .
N4B N5B C21B C23B 180.0(3) . . . .
N5B N4B C20B C19B -0.4(4) . . . .
C11B C12B C14B C15B -30.2(5) . . . .
C11B C12B C14B C16B 148.0(3) . . . .
C11B C13B C19B C20B -6.2(5) . . . .
C11B C13B C19B C21B 172.8(3) . . . .
C12B C11B C13B O2B -9.8(5) . . . .
C12B C11B C13B C19B 166.7(3) . . . .
C12B C14B C15B N2B 178.4(3) . . . .
C12B C14B C16B N3B -177.7(3) . . . .
C12B C14B C16B C18B -2.4(6) . . . .
C13B C11B C12B O1B 5.0(6) . . . .
C13B C11B C12B C14B -172.0(3) . . . .
C13B C19B C20B N4B 179.2(3) . . . .
C13B C19B C21B N5B -178.9(3) . . . .
C13B C19B C21B C23B 0.6(6) . . . .
C15B N2B N3B C16B 0.9(4) . . . .
C15B C14B C16B N3B 0.8(4) . . . .
C15B C14B C16B C18B 176.1(3) . . . .
C16B C14B C15B N2B -0.2(4) . . . .
C17B N2B N3B C16B 177.9(3) . . . .
C17B N2B C15B C14B -177.1(3) . . . .
C20B N4B N5B C21B 0.6(4) . . . .
C20B C19B C21B N5B 0.3(4) . . . .
C20B C19B C21B C23B 179.8(4) . . . .
C21B C19B C20B N4B 0.1(4) . . . .
C22B N4B N5B C21B 179.3(3) . . . .
C22B N4B C20B C19B -178.9(3) . . . .
C1S C2S C3S C4S 0.0(9) . . . .
C2S C1S C6S C5S -2.0(9) . . . .
C2S C3S C4S C5S -0.5(8) . . . .
C3S C4S C5S C6S -0.2(8) . . . .
C4S C5S C6S C1S 1.4(9) . . . .
C6S C1S C2S C3S 1.3(10) . . . .
C7S C8S C9S C10S -0.9(12) . . . .
C8S C7S C12S C11S -0.7(9) . . . .
C8S C9S C10S C11S 0.6(10) . . . .
C9S C10S C11S C12S -0.4(8) . . . .
C10S C11S C12S C7S 0.4(9) . . . .
C12S C7S C8S C9S 0.9(11) . . . .
