#------------------------------------------------------------------------------
#$Date: 2024-03-04 08:44:52 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715382.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_7715382
loop_
_publ_author_name
'Chen, Zhi-Chuan'
'Liu, Rui-Xue'
'Xie, Yan-Jie'
'Hu, Qin'
'Huang, Fu-Ping'
'Liu, Yan-Cheng'
'Liang, Hong'
_publ_section_title
;
 Marbofloxacin combined with heavy rare-earth ions makes better candidates
 for veterinary drugs: crystal structure and bio-activity studies.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4204
_journal_page_last               4213
_journal_paper_doi               10.1039/d3dt03343k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C67 H73 F4 Gd N16 O16, 18(O), C'
_chemical_formula_sum            'C68 H77 F4 Gd N16 O34'
_chemical_formula_weight         1895.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-09-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.903(5)
_cell_angle_beta                 107.495(6)
_cell_angle_gamma                113.144(7)
_cell_formula_units_Z            2
_cell_length_a                   15.0847(10)
_cell_length_b                   17.9471(13)
_cell_length_c                   21.4137(13)
_cell_measurement_reflns_used    7332
_cell_measurement_temperature    119.9(6)
_cell_measurement_theta_max      28.5329
_cell_measurement_theta_min      2.8951
_cell_volume                     4920.0(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      119.9(6)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00   22.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00    5.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   24.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000  150.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega -102.00  -65.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  178.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega  -88.00   -6.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -57.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega   19.00   85.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega  -45.00   74.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   19.0000  120.0000 119

#__ type_ start__ end____ width___ exp.time_
  8 omega   11.00   92.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
  9 omega   75.00  100.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  178.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega  -48.00   47.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -63.0000  -26.0000 95

#__ type_ start__ end____ width___ exp.time_
 11 omega   35.00   81.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  178.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
 12 omega   35.00  101.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  178.0000 -150.0000 66
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0361434000
_diffrn_orient_matrix_UB_12      0.0412904000
_diffrn_orient_matrix_UB_13      0.0195608000
_diffrn_orient_matrix_UB_21      0.0342491000
_diffrn_orient_matrix_UB_22      -0.0154165000
_diffrn_orient_matrix_UB_23      0.0176797000
_diffrn_orient_matrix_UB_31      0.0236190000
_diffrn_orient_matrix_UB_32      0.0054812000
_diffrn_orient_matrix_UB_33      -0.0243468000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60772
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1938
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         5.598
_refine_diff_density_min         -3.174
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.636
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         20094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.636
_refine_ls_R_factor_all          0.2703
_refine_ls_R_factor_gt           0.1893
_refine_ls_shift/su_max          1.675
_refine_ls_shift/su_mean         0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4465
_refine_ls_wR_factor_ref         0.5230
_reflns_number_gt                10055
_reflns_number_total             20094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt03343k2.cif
_cod_data_source_block           1123-czf-xyj-gd4
_cod_original_cell_volume        4920.1(6)
_cod_database_code               7715382
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 N1(H1), N5(H5), N9(H9), N10(H10), N13(H13)
1.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C25(H25A,H25B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C48(H48A,H48B),
  C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C66(H66A,H66B)
1.c Aromatic/amide H refined with riding coordinates:
 C10(H10A), C15(H15), C27(H27), C32(H32), C42(H42), C47(H47), C59(H59), C64(H64)
1.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C),
 C35(H35A,H35B,H35C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C65(H65A,H65B,
 H65C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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 0.96066(6) 0.54496(5) 0.74252(3) 0.0618(4) Uani 1 1 d . . .
F1 F 1.1319(8) 0.9460(7) 0.9587(5) 0.089(3) Uani 1 1 d . . .
F2 F 1.2542(11) 0.4879(10) 1.0350(6) 0.108(4) Uani 1 1 d . . .
F3 F 0.4433(7) 0.4248(6) 0.5148(4) 0.070(3) Uani 1 1 d . . .
F4 F 0.9464(8) 0.2540(6) 0.4981(4) 0.070(3) Uani 1 1 d . . .
O1 O 1.4536(9) 0.9395(8) 1.0533(6) 0.079(4) Uani 1 1 d . . .
O2 O 1.2757(10) 0.5634(8) 0.8376(6) 0.086(4) Uani 1 1 d . . .
O3 O 1.1308(8) 0.5606(7) 0.7732(5) 0.064(3) Uani 1 1 d . . .
O4 O 1.0814(8) 0.6837(7) 0.8162(5) 0.061(3) Uani 1 1 d . . .
O5 O 1.1938(12) 0.6965(10) 1.1468(6) 0.094(4) Uani 1 1 d . . .
O6 O 0.7983(12) 0.6369(12) 0.8556(6) 0.114(6) Uani 1 1 d . . .
O7 O 0.8593(10) 0.5863(8) 0.7883(5) 0.076(3) Uani 1 1 d . . .
O8 O 0.9873(10) 0.5193(8) 0.8523(5) 0.075(3) Uani 1 1 d . . .
O9 O 0.4816(9) 0.2028(7) 0.4070(6) 0.072(3) Uani 1 1 d . . .
O10 O 0.8978(14) 0.2757(11) 0.6830(7) 0.127(7) Uani 1 1 d . . .
O11 O 0.9298(8) 0.4029(8) 0.7298(5) 0.068(3) Uani 1 1 d . . .
O12 O 0.7872(8) 0.4556(7) 0.6662(5) 0.059(3) Uani 1 1 d . . .
O13 O 0.7462(9) 0.3525(7) 0.3426(5) 0.061(3) Uani 1 1 d . . .
O14 O 0.8880(9) 0.6939(7) 0.5932(5) 0.063(3) Uani 1 1 d . . .
O15 O 0.9253(8) 0.6326(7) 0.6740(5) 0.062(3) Uani 1 1 d . . .
O16 O 0.9866(8) 0.5124(6) 0.6399(4) 0.051(2) Uani 1 1 d . . .
O17 O 1.3800(13) 0.4931(11) 0.8070(9) 1.297(16) Uani 1 1 d . . .
O18 O 1.1099(16) 0.3931(13) 0.8167(15) 0.202(13) Uani 1 1 d . . .
O19 O 1.112(4) 0.365(4) 0.674(3) 0.58(6) Uani 1 1 d . . .
O20 O 0.711(5) 0.098(4) 0.634(5) 0.68(9) Uani 1 1 d . . .
O21 O 0.975(4) 0.131(5) 0.569(5) 0.63(7) Uani 1 1 d . . .
O22 O 0.769(7) 0.054(7) 0.521(9) 1.4(3) Uani 1 1 d . . .
O23 O 0.531(7) 0.058(5) 0.662(4) 0.97(15) Uani 1 1 d . . .
O24 O 0.634(3) -0.089(3) 0.452(3) 0.37(3) Uani 1 1 d . . .
O25 O 1.249(2) 0.108(2) 0.8838(13) 0.209(13) Uani 1 1 d . . .
O26 O 0.942(4) 0.964(3) 0.892(3) 0.34(3) Uani 1 1 d . . .
O27 O 0.772(4) 0.909(5) 0.797(4) 0.78(10) Uani 1 1 d . . .
O28 O 1.086(4) 1.0192(19) 0.819(2) 0.31(2) Uani 1 1 d . . .
O29 O 1.0856(18) 0.9497(14) 0.6919(13) 0.164(9) Uani 1 1 d . . .
O30 O 0.935(4) 0.834(3) 0.539(3) 0.32(3) Uani 1 1 d . . .
O31 O 0.800(8) 0.801(10) 0.471(3) 1.6(3) Uani 1 1 d . . .
O32 O 0.748(9) 0.677(7) 0.424(5) 0.73(8) Uani 1 1 d . . .
O33 O 0.523(9) 0.470(5) 0.689(3) 0.71(7) Uani 1 1 d . . .
O34 O 0.532(6) 0.5723(19) 0.781(2) 0.66(8) Uani 1 1 d . . .
N1 N 1.402(2) 1.1554(16) 1.1678(10) 0.144(10) Uani 1 1 d . . .
H1 H 1.3425 1.1372 1.1780 0.173 Uiso 1 1 calc R . .
N2 N 1.3352(11) 1.0204(9) 1.0607(7) 0.071(4) Uani 1 1 d . . .
N3 N 1.4727(13) 0.8153(12) 1.0175(7) 0.089(5) Uani 1 1 d . . .
N4 N 1.3722(10) 0.7839(9) 0.9624(6) 0.068(4) Uani 1 1 d . . .
N5 N 1.480(2) 0.663(3) 1.2763(11) 0.23(2) Uani 1 1 d . . .
H5 H 1.4923 0.6242 1.2986 0.274 Uiso 1 1 calc R . .
N6 N 1.3112(14) 0.6084(14) 1.1517(8) 0.104(6) Uani 1 1 d . . .
N7 N 1.0597(14) 0.7324(12) 1.0855(7) 0.085(5) Uani 1 1 d . . .
N8 N 1.0371(14) 0.6717(13) 1.0256(7) 0.094(5) Uani 1 1 d . . .
N9 N 0.1634(12) 0.2400(10) 0.3090(6) 0.073(4) Uani 1 1 d . . .
H9 H 0.1399 0.2568 0.3408 0.087 Uiso 1 1 calc R . .
N10 N 0.3672(10) 0.2901(9) 0.4035(7) 0.064(4) Uani 1 1 d . . .
H10 H 0.3817 0.2722 0.3671 0.077 Uiso 1 1 calc R . .
N11 N 0.6159(11) 0.1658(8) 0.4663(7) 0.068(4) Uani 1 1 d . . .
N12 N 0.6587(12) 0.2428(9) 0.5174(7) 0.068(4) Uani 1 1 d . . .
N13 N 0.7457(13) 0.0803(10) 0.2672(8) 0.088(5) Uani 1 1 d . . .
H13 H 0.8100 0.0796 0.2810 0.106 Uiso 1 1 calc R . .
N14 N 0.7987(11) 0.2226(9) 0.3676(6) 0.064(4) Uani 1 1 d . . .
N15 N 0.7307(10) 0.4755(8) 0.3798(5) 0.052(3) Uani 1 1 d . . .
N16 N 0.8044(9) 0.4862(8) 0.4480(5) 0.052(3) Uani 1 1 d . . .
C1 C 1.486(3) 1.244(2) 1.2134(15) 0.21(2) Uani 1 1 d . . .
H1A H 1.5291 1.2728 1.1891 0.310 Uiso 1 1 calc R . .
H1B H 1.5294 1.2383 1.2551 0.310 Uiso 1 1 calc R . .
H1C H 1.4513 1.2768 1.2247 0.310 Uiso 1 1 calc R . .
C2 C 1.450(2) 1.0957(16) 1.1759(11) 0.120(9) Uani 1 1 d . . .
H2A H 1.5110 1.1135 1.1624 0.144 Uiso 1 1 calc R . .
H2B H 1.4711 1.0905 1.2231 0.144 Uiso 1 1 calc R . .
C3 C 1.3640(18) 1.0169(15) 1.1294(10) 0.106(8) Uani 1 1 d . . .
H3A H 1.3846 0.9712 1.1341 0.127 Uiso 1 1 calc R . .
H3B H 1.3029 1.0034 1.1426 0.127 Uiso 1 1 calc R . .
C4 C 1.2994(16) 1.0839(14) 1.0485(11) 0.090(6) Uani 1 1 d . . .
H4A H 1.2329 1.0683 1.0552 0.108 Uiso 1 1 calc R . .
H4B H 1.2883 1.0890 1.0015 0.108 Uiso 1 1 calc R . .
C5 C 1.3801(19) 1.1647(13) 1.0970(10) 0.097(7) Uani 1 1 d . . .
H5A H 1.3558 1.2083 1.0916 0.117 Uiso 1 1 calc R . .
H5B H 1.4446 1.1825 1.0874 0.117 Uiso 1 1 calc R . .
C6 C 1.2920(15) 0.9434(12) 1.0109(9) 0.077(5) Uani 1 1 d . . .
C7 C 1.3532(14) 0.9033(12) 1.0088(8) 0.074(5) Uani 1 1 d . . .
C8 C 1.5166(13) 0.9048(13) 1.0312(10) 0.088(7) Uani 1 1 d . . .
H8A H 1.5241 0.9220 0.9899 0.106 Uiso 1 1 calc R . .
H8B H 1.5869 0.9292 1.0669 0.106 Uiso 1 1 calc R . .
C9 C 1.454(2) 0.7803(16) 1.0734(10) 0.117(9) Uani 1 1 d . . .
H9A H 1.4137 0.8023 1.0904 0.176 Uiso 1 1 calc R . .
H9B H 1.5211 0.7960 1.1098 0.176 Uiso 1 1 calc R . .
H9C H 1.4161 0.7192 1.0576 0.176 Uiso 1 1 calc R . .
C10 C 1.3340(14) 0.7101(12) 0.9183(7) 0.073(5) Uani 1 1 d . . .
H10A H 1.3772 0.6826 0.9223 0.088 Uiso 1 1 calc R . .
C11 C 1.2383(13) 0.6718(11) 0.8685(7) 0.061(4) Uani 1 1 d . . .
C12 C 1.2134(12) 0.5908(10) 0.8236(7) 0.053(4) Uani 1 1 d . . .
C13 C 1.1712(12) 0.7105(11) 0.8607(6) 0.058(4) Uani 1 1 d . . .
C14 C 1.2138(14) 0.7965(12) 0.9110(8) 0.070(5) Uani 1 1 d . . .
C15 C 1.1551(12) 0.8360(11) 0.9120(7) 0.066(5) Uani 1 1 d . . .
H15 H 1.0864 0.8125 0.8792 0.079 Uiso 1 1 calc R . .
C16 C 1.1900(12) 0.9074(10) 0.9577(7) 0.059(4) Uani 1 1 d . . .
C17 C 1.3097(13) 0.8239(12) 0.9602(7) 0.069(5) Uani 1 1 d . . .
C18 C 1.598(5) 0.780(9) 1.303(4) 0.81(17) Uani 1 1 d . . .
H18A H 1.6507 0.7887 1.3465 1.212 Uiso 1 1 calc R . .
H18B H 1.5707 0.8212 1.3067 1.212 Uiso 1 1 calc R . .
H18C H 1.6285 0.7869 1.2683 1.212 Uiso 1 1 calc R . .
C19 C 1.495(2) 0.665(3) 1.2087(13) 0.174(16) Uani 1 1 d . . .
H19A H 1.5067 0.7197 1.1990 0.208 Uiso 1 1 calc R . .
H19B H 1.5558 0.6551 1.2105 0.208 Uiso 1 1 calc R . .
C20 C 1.399(3) 0.597(3) 1.1548(11) 0.152(14) Uani 1 1 d . . .
H20A H 1.4068 0.5970 1.1105 0.183 Uiso 1 1 calc R . .
H20B H 1.3892 0.5420 1.1640 0.183 Uiso 1 1 calc R . .
C21 C 1.2958(16) 0.6103(15) 1.2159(9) 0.095(7) Uani 1 1 d . . .
H21A H 1.2376 0.6243 1.2129 0.114 Uiso 1 1 calc R . .
H21B H 1.2771 0.5542 1.2249 0.114 Uiso 1 1 calc R . .
C22 C 1.389(2) 0.672(3) 1.2710(12) 0.24(3) Uani 1 1 d . . .
H22A H 1.3999 0.7282 1.2653 0.284 Uiso 1 1 calc R . .
H22B H 1.3776 0.6673 1.3140 0.284 Uiso 1 1 calc R . .
C23 C 1.2334(16) 0.5998(15) 1.0928(8) 0.083(6) Uani 1 1 d . . .
C24 C 1.1754(16) 0.6388(16) 1.0882(10) 0.089(7) Uani 1 1 d . . .
C25 C 1.094(2) 0.6985(19) 1.1441(10) 0.112(9) Uani 1 1 d . . .
H25A H 1.0404 0.6414 1.1382 0.135 Uiso 1 1 calc R . .
H25B H 1.1052 0.7347 1.1867 0.135 Uiso 1 1 calc R . .
C26 C 1.120(2) 0.8116(18) 1.0873(11) 0.117(9) Uani 1 1 d . . .
H26A H 1.1806 0.8142 1.0776 0.176 Uiso 1 1 calc R . .
H26B H 1.1434 0.8477 1.1322 0.176 Uiso 1 1 calc R . .
H26C H 1.0803 0.8307 1.0532 0.176 Uiso 1 1 calc R . .
C27 C 0.9659(16) 0.6644(14) 0.9693(8) 0.083(6) Uani 1 1 d . . .
H27 H 0.9277 0.6955 0.9702 0.099 Uiso 1 1 calc R . .
C28 C 0.9440(14) 0.6137(14) 0.9088(8) 0.077(6) Uani 1 1 d . . .
C29 C 0.8623(14) 0.6147(12) 0.8484(9) 0.071(5) Uani 1 1 d . . .
C30 C 1.0003(13) 0.5674(12) 0.9048(7) 0.071(5) Uani 1 1 d . . .
C31 C 1.0805(14) 0.5780(11) 0.9673(7) 0.062(4) Uani 1 1 d . . .
C32 C 1.1401(15) 0.5363(13) 0.9727(8) 0.074(5) Uani 1 1 d . . .
H32 H 1.1315 0.5016 0.9325 0.089 Uiso 1 1 calc R . .
C33 C 1.2095(16) 0.5413(14) 1.0306(8) 0.079(5) Uani 1 1 d . . .
C34 C 1.0993(16) 0.6298(14) 1.0292(8) 0.080(6) Uani 1 1 d . . .
C35 C 0.6737(17) 0.0076(14) 0.2084(11) 0.114(9) Uani 1 1 d . . .
H35A H 0.6047 0.0059 0.1933 0.171 Uiso 1 1 calc R . .
H35B H 0.6690 -0.0442 0.2216 0.171 Uiso 1 1 calc R . .
H35C H 0.6996 0.0128 0.1715 0.171 Uiso 1 1 calc R . .
C36 C 0.7608(16) 0.1632(13) 0.2479(8) 0.081(6) Uani 1 1 d . . .
H36A H 0.7887 0.1676 0.2114 0.097 Uiso 1 1 calc R . .
H36B H 0.6930 0.1648 0.2310 0.097 Uiso 1 1 calc R . .
C37 C 0.8355(13) 0.2360(11) 0.3093(8) 0.073(5) Uani 1 1 d . . .
H37A H 0.8384 0.2890 0.2986 0.088 Uiso 1 1 calc R . .
H37B H 0.9062 0.2397 0.3220 0.088 Uiso 1 1 calc R . .
C38 C 0.7843(15) 0.1429(12) 0.3856(8) 0.074(5) Uani 1 1 d . . .
H38A H 0.7568 0.1380 0.4224 0.089 Uiso 1 1 calc R . .
H38B H 0.8517 0.1406 0.4017 0.089 Uiso 1 1 calc R . .
C39 C 0.7098(14) 0.0731(12) 0.3245(10) 0.085(6) Uani 1 1 d . . .
H39A H 0.7012 0.0191 0.3355 0.102 Uiso 1 1 calc R . .
H39B H 0.6411 0.0734 0.3110 0.102 Uiso 1 1 calc R . .
C40 C 0.8409(12) 0.2989(11) 0.4173(7) 0.056(4) Uani 1 1 d . . .
C41 C 0.9074(12) 0.3098(11) 0.4862(7) 0.062(4) Uani 1 1 d . . .
C42 C 0.9411(11) 0.3783(9) 0.5370(6) 0.045(3) Uani 1 1 d . . .
H42 H 0.9888 0.3855 0.5806 0.054 Uiso 1 1 calc R . .
C43 C 0.9059(11) 0.4360(10) 0.5245(6) 0.053(4) Uani 1 1 d . . .
C44 C 0.9292(11) 0.5058(11) 0.5808(7) 0.056(4) Uani 1 1 d . . .
C45 C 0.8899(11) 0.5645(10) 0.5624(6) 0.051(4) Uani 1 1 d . . .
C46 C 0.9026(11) 0.6355(9) 0.6126(6) 0.044(3) Uani 1 1 d . . .
C47 C 0.8283(11) 0.5534(9) 0.4945(6) 0.048(3) Uani 1 1 d . . .
H47 H 0.8042 0.5934 0.4822 0.058 Uiso 1 1 calc R . .
C48 C 0.7554(14) 0.4328(13) 0.3337(8) 0.067(5) Uani 1 1 d . . .
H48A H 0.8275 0.4682 0.3381 0.081 Uiso 1 1 calc R . .
H48B H 0.7090 0.4255 0.2872 0.081 Uiso 1 1 calc R . .
C49 C 0.8089(11) 0.3575(9) 0.4061(6) 0.046(3) Uani 1 1 d . . .
C50 C 0.8413(11) 0.4283(10) 0.4593(6) 0.047(3) Uani 1 1 d . . .
C51 C 0.6248(11) 0.4307(11) 0.3775(8) 0.065(5) Uani 1 1 d . . .
H51A H 0.5752 0.4202 0.3320 0.097 Uiso 1 1 calc R . .
H51B H 0.6132 0.4645 0.4102 0.097 Uiso 1 1 calc R . .
H51C H 0.6151 0.3772 0.3889 0.097 Uiso 1 1 calc R . .
C52 C 0.0752(16) 0.2090(15) 0.2412(9) 0.104(8) Uani 1 1 d . . .
H52A H 0.0467 0.2495 0.2357 0.156 Uiso 1 1 calc R . .
H52B H 0.0207 0.1548 0.2388 0.156 Uiso 1 1 calc R . .
H52C H 0.1010 0.2026 0.2051 0.156 Uiso 1 1 calc R . .
C53 C 0.1956(14) 0.1773(14) 0.3312(10) 0.092(7) Uani 1 1 d . . .
H53A H 0.2220 0.1578 0.2991 0.111 Uiso 1 1 calc R . .
H53B H 0.1350 0.1285 0.3316 0.111 Uiso 1 1 calc R . .
C54 C 0.2793(14) 0.2134(13) 0.4011(10) 0.088(6) Uani 1 1 d . . .
H54A H 0.2502 0.2264 0.4341 0.106 Uiso 1 1 calc R . .
H54B H 0.3040 0.1715 0.4139 0.106 Uiso 1 1 calc R . .
C55 C 0.3332(14) 0.3515(12) 0.3813(9) 0.072(5) Uani 1 1 d . . .
H55A H 0.3938 0.4021 0.3833 0.086 Uiso 1 1 calc R . .
H55B H 0.3031 0.3680 0.4123 0.086 Uiso 1 1 calc R . .
C56 C 0.2513(15) 0.3166(14) 0.3085(7) 0.081(6) Uani 1 1 d . . .
H56A H 0.2271 0.3584 0.2948 0.097 Uiso 1 1 calc R . .
H56B H 0.2811 0.3023 0.2764 0.097 Uiso 1 1 calc R . .
C57 C 0.4586(11) 0.3118(11) 0.4569(7) 0.058(4) Uani 1 1 d . . .
C58 C 0.5022(12) 0.3862(10) 0.5128(7) 0.055(4) Uani 1 1 d . . .
C59 C 0.5976(13) 0.4119(11) 0.5646(8) 0.060(4) Uani 1 1 d . . .
H59 H 0.6263 0.4625 0.5984 0.072 Uiso 1 1 calc R . .
C60 C 0.6484(12) 0.3666(9) 0.5670(6) 0.052(4) Uani 1 1 d . . .
C61 C 0.7474(11) 0.3853(10) 0.6228(6) 0.047(3) Uani 1 1 d . . .
C62 C 0.7903(11) 0.3290(10) 0.6267(7) 0.052(4) Uani 1 1 d . . .
C63 C 0.8773(15) 0.3339(14) 0.6821(8) 0.072(5) Uani 1 1 d . . .
C64 C 0.7462(13) 0.2582(10) 0.5717(7) 0.057(4) Uani 1 1 d . . .
H64 H 0.7772 0.2212 0.5722 0.068 Uiso 1 1 calc R . .
C65 C 0.549(2) 0.0971(12) 0.4859(13) 0.121(10) Uani 1 1 d . . .
H65A H 0.5911 0.0870 0.5257 0.182 Uiso 1 1 calc R . .
H65B H 0.5130 0.0465 0.4485 0.182 Uiso 1 1 calc R . .
H65C H 0.4980 0.1112 0.4966 0.182 Uiso 1 1 calc R . .
C66 C 0.5620(14) 0.1809(11) 0.4048(7) 0.065(5) Uani 1 1 d . . .
H66A H 0.6132 0.2267 0.3937 0.078 Uiso 1 1 calc R . .
H66B H 0.5314 0.1300 0.3677 0.078 Uiso 1 1 calc R . .
C67 C 0.5157(11) 0.2707(10) 0.4592(7) 0.054(4) Uani 1 1 d . . .
C68 C 0.6072(12) 0.2916(11) 0.5140(7) 0.058(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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O3 Gd O4 70.4(4) . . ?
O3 Gd O7 139.7(3) . . ?
O3 Gd O8 80.3(4) . . ?
O3 Gd O11 79.4(4) . . ?
O3 Gd O12 142.0(3) . . ?
O3 Gd O15 114.0(4) . . ?
O3 Gd O16 72.8(3) . . ?
O7 Gd O4 75.9(4) . . ?
O7 Gd O8 71.4(4) . . ?
O7 Gd O11 117.3(4) . . ?
O7 Gd O12 76.4(4) . . ?
O7 Gd O15 78.7(4) . . ?
O7 Gd O16 144.0(3) . . ?
O8 Gd O4 77.8(4) . . ?
O8 Gd O12 110.8(4) . . ?
O8 Gd O16 142.6(4) . . ?
O11 Gd O4 141.1(4) . . ?
O11 Gd O8 73.3(4) . . ?
O11 Gd O12 70.2(4) . . ?
O11 Gd O16 76.5(3) . . ?
O12 Gd O4 146.2(4) . . ?
O12 Gd O16 78.4(3) . . ?
O15 Gd O4 77.9(3) . . ?
O15 Gd O8 145.2(4) . . ?
O15 Gd O11 138.5(3) . . ?
O15 Gd O12 78.1(4) . . ?
O15 Gd O16 71.3(3) . . ?
O16 Gd O4 115.4(4) . . ?
C7 O1 C8 111.7(12) . . ?
C12 O3 Gd 139.8(10) . . ?
C13 O4 Gd 131.1(10) . . ?
C24 O5 C25 109.9(16) . . ?
C29 O7 Gd 138.0(11) . . ?
C30 O8 Gd 126.6(12) . . ?
C67 O9 C66 112.8(11) . . ?
C63 O11 Gd 137.5(11) . . ?
C61 O12 Gd 132.0(10) . . ?
C49 O13 C48 112.2(11) . . ?
C46 O15 Gd 139.5(10) . . ?
C44 O16 Gd 126.5(9) . . ?
C1 N1 H1 111.8 . . ?
C2 N1 H1 111.7 . . ?
C2 N1 C1 108(2) . . ?
C5 N1 H1 111.7 . . ?
C5 N1 C1 105(3) . . ?
C5 N1 C2 107.9(19) . . ?
C3 N2 C4 112.8(15) . . ?
C3 N2 C6 116.9(17) . . ?
C6 N2 C4 121.4(15) . . ?
N4 N3 C9 107.4(17) . . ?
C8 N3 N4 105.8(15) . . ?
C8 N3 C9 115.3(17) . . ?
C10 N4 N3 119.6(15) . . ?
C10 N4 C17 119.2(13) . . ?
C17 N4 N3 120.7(13) . . ?
C18 N5 H5 118.5 . . ?
C19 N5 H5 117.7 . . ?
C19 N5 C18 81(3) . . ?
C22 N5 H5 117.5 . . ?
C22 N5 C18 107(4) . . ?
C22 N5 C19 109(3) . . ?
C20 N6 C21 112.2(17) . . ?
C23 N6 C20 125.2(19) . . ?
C23 N6 C21 121.0(18) . . ?
N8 N7 C25 106.0(18) . . ?
C26 N7 N8 113.6(17) . . ?
C26 N7 C25 118.3(19) . . ?
C27 N8 N7 118.0(18) . . ?
C27 N8 C34 122.9(16) . . ?
C34 N8 N7 118.8(15) . . ?
C52 N9 H9 106.6 . . ?
C53 N9 H9 106.6 . . ?
C53 N9 C52 115.0(15) . . ?
C53 N9 C56 112.7(16) . . ?
C56 N9 H9 106.6 . . ?
C56 N9 C52 108.8(16) . . ?
C54 N10 H10 101.6 . . ?
C54 N10 C55 111.2(15) . . ?
C55 N10 H10 101.7 . . ?
C57 N10 H10 101.6 . . ?
C57 N10 C54 114.2(15) . . ?
C57 N10 C55 122.6(15) . . ?
N12 N11 C65 109.7(15) . . ?
C66 N11 N12 104.9(13) . . ?
C66 N11 C65 113.4(16) . . ?
C64 N12 N11 115.7(14) . . ?
C64 N12 C68 123.4(14) . . ?
C68 N12 N11 120.6(14) . . ?
C35 N13 H13 107.7 . . ?
C35 N13 C36 111.4(17) . . ?
C36 N13 H13 107.6 . . ?
C39 N13 H13 107.6 . . ?
C39 N13 C35 110.7(18) . . ?
C39 N13 C36 111.6(14) . . ?
C38 N14 C37 115.3(14) . . ?
C40 N14 C37 111.7(13) . . ?
C40 N14 C38 122.2(13) . . ?
C48 N15 N16 105.7(11) . . ?
C48 N15 C51 114.2(13) . . ?
C51 N15 N16 108.5(11) . . ?
C47 N16 N15 115.1(12) . . ?
C47 N16 C50 125.0(11) . . ?
C50 N16 N15 119.9(10) . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 H1C 109.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 N1 102(2) . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.4 . . ?
N2 C3 C2 113(2) . . ?
N2 C3 H3A 109.0 . . ?
N2 C3 H3B 108.9 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
N2 C4 C5 108.0(16) . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
C4 C5 N1 110(2) . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N2 C6 C16 124.1(17) . . ?
C7 C6 N2 119.1(16) . . ?
C7 C6 C16 116.6(14) . . ?
O1 C7 C6 118.9(14) . . ?
O1 C7 C17 121.4(16) . . ?
C6 C7 C17 119.7(16) . . ?
O1 C8 H8A 108.9 . . ?
O1 C8 H8B 108.9 . . ?
N3 C8 O1 113.4(16) . . ?
N3 C8 H8A 108.9 . . ?
N3 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.4 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 117.6 . . ?
N4 C10 C11 124.8(17) . . ?
C11 C10 H10A 117.6 . . ?
C10 C11 C12 115.6(15) . . ?
C10 C11 C13 119.6(15) . . ?
C13 C11 C12 124.8(13) . . ?
O2 C12 O3 126.5(15) . . ?
O2 C12 C11 117.8(13) . . ?
O3 C12 C11 115.6(15) . . ?
O4 C13 C11 126.9(13) . . ?
O4 C13 C14 116.3(14) . . ?
C11 C13 C14 116.7(13) . . ?
C15 C14 C13 122.2(14) . . ?
C15 C14 C17 121.3(17) . . ?
C17 C14 C13 116.0(17) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(15) . . ?
C16 C15 H15 119.0 . . ?
F1 C16 C6 117.0(13) . . ?
F1 C16 C15 121.8(14) . . ?
C15 C16 C6 121.1(16) . . ?
N4 C17 C7 117.7(14) . . ?
C14 C17 N4 123.4(16) . . ?
C14 C17 C7 118.6(18) . . ?
N5 C18 H18A 138.6 . . ?
N5 C18 H18B 135.8 . . ?
N5 C18 H18C 136.9 . . ?
H18A C18 H18B 72.3 . . ?
H18A C18 H18C 71.3 . . ?
H18B C18 H18C 73.1 . . ?
N5 C19 H19A 110.2 . . ?
N5 C19 H19B 109.9 . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 N5 108(3) . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.0 . . ?
N6 C20 C19 111(3) . . ?
N6 C20 H20A 109.3 . . ?
N6 C20 H20B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.0 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 N6 111.0(19) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
N5 C22 C21 115(4) . . ?
N5 C22 H22A 108.5 . . ?
N5 C22 H22B 108.6 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.5 . . ?
N6 C23 C33 119(2) . . ?
C24 C23 N6 125(2) . . ?
C24 C23 C33 115.7(18) . . ?
C23 C24 O5 118.8(19) . . ?
C23 C24 C34 124(2) . . ?
C34 C24 O5 117(2) . . ?
O5 C25 H25A 110.2 . . ?
O5 C25 H25B 110.2 . . ?
N7 C25 O5 107.4(18) . . ?
N7 C25 H25A 110.2 . . ?
N7 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.4 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N8 C27 H27 118.7 . . ?
N8 C27 C28 122.7(19) . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C29 115.9(17) . . ?
C27 C28 C30 120.6(16) . . ?
C30 C28 C29 123.5(15) . . ?
O6 C29 O7 122.1(18) . . ?
O6 C29 C28 120.5(15) . . ?
O7 C29 C28 117.3(15) . . ?
O8 C30 C28 126.1(16) . . ?
O8 C30 C31 117.9(18) . . ?
C28 C30 C31 115.9(14) . . ?
C32 C31 C30 123.4(15) . . ?
C32 C31 C34 114.8(16) . . ?
C34 C31 C30 121.8(17) . . ?
C31 C32 H32 118.1 . . ?
C33 C32 C31 124.0(17) . . ?
C33 C32 H32 117.9 . . ?
F2 C33 C23 118.0(17) . . ?
C32 C33 F2 121.4(17) . . ?
C32 C33 C23 120(2) . . ?
N8 C34 C31 116.1(16) . . ?
C24 C34 N8 122.8(19) . . ?
C24 C34 C31 121(2) . . ?
N13 C35 H35A 109.6 . . ?
N13 C35 H35B 109.4 . . ?
N13 C35 H35C 109.4 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N13 C36 H36A 109.7 . . ?
N13 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 N13 109.8(15) . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
N14 C37 H37A 109.9 . . ?
N14 C37 H37B 109.8 . . ?
C36 C37 N14 109.1(14) . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
N14 C38 H38A 110.0 . . ?
N14 C38 H38B 110.0 . . ?
N14 C38 C39 108.5(15) . . ?
H38A C38 H38B 108.4 . . ?
C39 C38 H38A 110.0 . . ?
C39 C38 H38B 110.0 . . ?
N13 C39 C38 111.7(16) . . ?
N13 C39 H39A 109.2 . . ?
N13 C39 H39B 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
N14 C40 C41 120.6(16) . . ?
C49 C40 N14 121.6(14) . . ?
C49 C40 C41 117.0(14) . . ?
F4 C41 C40 118.2(13) . . ?
F4 C41 C42 118.9(13) . . ?
C42 C41 C40 122.6(16) . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 119.1(14) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C44 120.8(13) . . ?
C42 C43 C50 120.5(13) . . ?
C50 C43 C44 118.6(15) . . ?
O16 C44 C43 118.7(15) . . ?
O16 C44 C45 124.4(13) . . ?
C45 C44 C43 116.7(13) . . ?
C44 C45 C46 123.4(12) . . ?
C47 C45 C44 120.6(13) . . ?
C47 C45 C46 115.8(14) . . ?
O14 C46 O15 122.1(13) . . ?
O14 C46 C45 119.7(12) . . ?
O15 C46 C45 118.2(14) . . ?
N16 C47 C45 119.2(14) . . ?
N16 C47 H47 120.4 . . ?
C45 C47 H47 120.3 . . ?
O13 C48 H48A 108.6 . . ?
O13 C48 H48B 108.6 . . ?
N15 C48 O13 114.6(14) . . ?
N15 C48 H48A 108.7 . . ?
N15 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
O13 C49 C50 118.1(13) . . ?
C40 C49 O13 121.0(12) . . ?
C40 C49 C50 120.9(13) . . ?
N16 C50 C43 119.7(13) . . ?
N16 C50 C49 120.4(11) . . ?
C43 C50 C49 119.8(14) . . ?
N15 C51 H51A 109.5 . . ?
N15 C51 H51B 109.5 . . ?
N15 C51 H51C 109.4 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N9 C52 H52A 109.4 . . ?
N9 C52 H52B 109.5 . . ?
N9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N9 C53 H53A 109.7 . . ?
N9 C53 H53B 109.5 . . ?
N9 C53 C54 110.5(17) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.4 . . ?
N10 C54 C53 110.9(18) . . ?
N10 C54 H54A 109.4 . . ?
N10 C54 H54B 109.5 . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
N10 C55 H55A 109.3 . . ?
N10 C55 H55B 109.4 . . ?
N10 C55 C56 111.5(15) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.4 . . ?
N9 C56 C55 106.4(15) . . ?
N9 C56 H56A 110.3 . . ?
N9 C56 H56B 110.5 . . ?
C55 C56 H56A 110.4 . . ?
C55 C56 H56B 110.6 . . ?
H56A C56 H56B 108.6 . . ?
N10 C57 C58 121.1(15) . . ?
C67 C57 N10 122.8(14) . . ?
C67 C57 C58 116.0(13) . . ?
F3 C58 C57 117.4(13) . . ?
F3 C58 C59 120.8(13) . . ?
C59 C58 C57 121.7(14) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.2(15) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C61 124.5(14) . . ?
C59 C60 C68 120.0(15) . . ?
C68 C60 C61 115.5(15) . . ?
O12 C61 C60 114.5(13) . . ?
O12 C61 C62 124.1(13) . . ?
C62 C61 C60 121.4(13) . . ?
C61 C62 C63 127.1(15) . . ?
C61 C62 C64 118.8(14) . . ?
C64 C62 C63 114.2(15) . . ?
O10 C63 O11 122.9(17) . . ?
O10 C63 C62 120.2(18) . . ?
O11 C63 C62 116.9(17) . . ?
N12 C64 C62 120.3(15) . . ?
N12 C64 H64 119.8 . . ?
C62 C64 H64 119.9 . . ?
N11 C65 H65A 109.4 . . ?
N11 C65 H65B 109.5 . . ?
N11 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O9 C66 N11 115.1(14) . . ?
O9 C66 H66A 108.5 . . ?
O9 C66 H66B 108.5 . . ?
N11 C66 H66A 108.5 . . ?
N11 C66 H66B 108.4 . . ?
H66A C66 H66B 107.5 . . ?
O9 C67 C68 118.2(15) . . ?
C57 C67 O9 119.0(13) . . ?
C57 C67 C68 122.8(14) . . ?
N12 C68 C60 120.1(14) . . ?
N12 C68 C67 121.0(15) . . ?
C67 C68 C60 118.9(17) . . ?
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 O3 2.341(11) . ?
Gd O4 2.430(10) . ?
Gd O7 2.344(12) . ?
Gd O8 2.388(10) . ?
Gd O11 2.375(13) . ?
Gd O12 2.383(11) . ?
Gd O15 2.362(12) . ?
Gd O16 2.400(9) . ?
F1 C16 1.317(18) . ?
F2 C33 1.37(2) . ?
F3 C58 1.332(18) . ?
F4 C41 1.36(2) . ?
O1 C7 1.362(19) . ?
O1 C8 1.48(2) . ?
O2 C12 1.200(19) . ?
O3 C12 1.246(17) . ?
O4 C13 1.261(17) . ?
O5 C24 1.42(3) . ?
O5 C25 1.50(3) . ?
O6 C29 1.22(2) . ?
O7 C29 1.314(18) . ?
O8 C30 1.259(19) . ?
O9 C66 1.42(2) . ?
O9 C67 1.372(17) . ?
O10 C63 1.20(2) . ?
O11 C63 1.30(2) . ?
O12 C61 1.282(17) . ?
O13 C48 1.43(2) . ?
O13 C49 1.373(16) . ?
O14 C46 1.237(17) . ?
O15 C46 1.268(16) . ?
O16 C44 1.262(17) . ?
O30 O31 1.93(13) . ?
N1 H1 0.9300 . ?
N1 C1 1.56(3) . ?
N1 C2 1.51(3) . ?
N1 C5 1.49(3) . ?
N2 C3 1.42(3) . ?
N2 C4 1.45(2) . ?
N2 C6 1.43(2) . ?
N3 N4 1.456(18) . ?
N3 C8 1.43(3) . ?
N3 C9 1.46(3) . ?
N4 C10 1.34(2) . ?
N4 C17 1.39(2) . ?
N5 H5 0.9300 . ?
N5 C18 2.02(14) . ?
N5 C19 1.53(3) . ?
N5 C22 1.42(5) . ?
N6 C20 1.40(3) . ?
N6 C21 1.46(2) . ?
N6 C23 1.39(2) . ?
N7 N8 1.45(2) . ?
N7 C25 1.49(3) . ?
N7 C26 1.34(3) . ?
N8 C27 1.31(2) . ?
N8 C34 1.41(3) . ?
N9 H9 0.9300 . ?
N9 C52 1.510(19) . ?
N9 C53 1.46(3) . ?
N9 C56 1.49(3) . ?
N10 H10 0.9300 . ?
N10 C54 1.47(2) . ?
N10 C55 1.45(2) . ?
N10 C57 1.378(18) . ?
N11 N12 1.446(18) . ?
N11 C65 1.45(3) . ?
N11 C66 1.44(2) . ?
N12 C64 1.38(2) . ?
N12 C68 1.37(2) . ?
N13 H13 0.9300 . ?
N13 C35 1.48(2) . ?
N13 C36 1.53(3) . ?
N13 C39 1.48(3) . ?
N14 C37 1.52(2) . ?
N14 C38 1.47(2) . ?
N14 C40 1.423(19) . ?
N15 N16 1.484(15) . ?
N15 C48 1.410(18) . ?
N15 C51 1.46(2) . ?
N16 C47 1.331(18) . ?
N16 C50 1.368(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.47(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.48(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.38(3) . ?
C6 C16 1.45(2) . ?
C7 C17 1.45(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9500 . ?
C10 C11 1.36(2) . ?
C11 C12 1.50(2) . ?
C11 C13 1.42(2) . ?
C13 C14 1.55(2) . ?
C14 C15 1.34(2) . ?
C14 C17 1.36(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.33(2) . ?
C18 H18A 1.4017 . ?
C18 H18B 1.3418 . ?
C18 H18C 1.3631 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.49(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.45(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.31(3) . ?
C23 C33 1.46(3) . ?
C24 C34 1.37(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.37(2) . ?
C28 C29 1.50(2) . ?
C28 C30 1.41(3) . ?
C30 C31 1.44(2) . ?
C31 C32 1.37(2) . ?
C31 C34 1.42(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.33(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.52(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.49(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.45(2) . ?
C40 C49 1.33(2) . ?
C41 C42 1.36(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.35(2) . ?
C43 C44 1.495(19) . ?
C43 C50 1.399(18) . ?
C44 C45 1.43(2) . ?
C45 C46 1.489(19) . ?
C45 C47 1.415(18) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.425(19) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.51(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.54(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.47(2) . ?
C57 C67 1.33(2) . ?
C58 C59 1.39(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.31(2) . ?
C60 C61 1.49(2) . ?
C60 C68 1.45(2) . ?
C61 C62 1.40(2) . ?
C62 C63 1.45(2) . ?
C62 C64 1.41(2) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.40(2) . ?
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
Gd O3 C12 O2 145.1(15) . . . . ?
Gd O3 C12 C11 -38(2) . . . . ?
Gd O4 C13 C11 18(2) . . . . ?
Gd O4 C13 C14 -164.2(11) . . . . ?
Gd O7 C29 O6 174.6(15) . . . . ?
Gd O7 C29 C28 -9(3) . . . . ?
Gd O8 C30 C28 43(2) . . . . ?
Gd O8 C30 C31 -136.4(13) . . . . ?
Gd O11 C63 O10 157.6(17) . . . . ?
Gd O11 C63 C62 -23(3) . . . . ?
Gd O12 C61 C60 -156.4(9) . . . . ?
Gd O12 C61 C62 25(2) . . . . ?
Gd O15 C46 O14 179.6(10) . . . . ?
Gd O15 C46 C45 2(2) . . . . ?
Gd O16 C44 C43 -138.2(10) . . . . ?
Gd O16 C44 C45 46.5(19) . . . . ?
F3 C58 C59 C60 170.5(14) . . . . ?
F4 C41 C42 C43 177.1(14) . . . . ?
O1 C7 C17 N4 3(3) . . . . ?
O1 C7 C17 C14 -171.0(17) . . . . ?
O3 Gd O4 C13 -25.8(12) . . . . ?
O3 Gd O7 C29 -19(2) . . . . ?
O3 Gd O8 C30 107.6(14) . . . . ?
O3 Gd O11 C63 -121.9(17) . . . . ?
O3 Gd O12 C61 5.1(15) . . . . ?
O3 Gd O15 C46 80.5(14) . . . . ?
O3 Gd O16 C44 -166.1(13) . . . . ?
O4 Gd O3 C12 40.7(17) . . . . ?
O4 Gd O7 C29 -52.7(17) . . . . ?
O4 Gd O8 C30 35.7(13) . . . . ?
O4 Gd O11 C63 -161.2(15) . . . . ?
O4 Gd O12 C61 164.6(11) . . . . ?
O4 Gd O15 C46 142.4(14) . . . . ?
O4 Gd O16 C44 -108.5(12) . . . . ?
O4 C13 C14 C15 7(3) . . . . ?
O4 C13 C14 C17 178.1(15) . . . . ?
O5 C24 C34 N8 -3(3) . . . . ?
O5 C24 C34 C31 175.7(16) . . . . ?
O7 Gd O3 C12 6(2) . . . . ?
O7 Gd O4 C13 131.8(13) . . . . ?
O7 Gd O8 C30 -43.3(13) . . . . ?
O7 Gd O11 C63 97.1(16) . . . . ?
O7 Gd O12 C61 -159.9(12) . . . . ?
O7 Gd O15 C46 -139.8(15) . . . . ?
O7 Gd O16 C44 -7.3(15) . . . . ?
O8 Gd O3 C12 -39.7(17) . . . . ?
O8 Gd O4 C13 58.2(13) . . . . ?
O8 Gd O7 C29 28.9(17) . . . . ?
O8 Gd O11 C63 155.1(17) . . . . ?
O8 Gd O12 C61 -96.2(12) . . . . ?
O8 Gd O15 C46 -170.9(13) . . . . ?
O8 Gd O16 C44 147.9(12) . . . . ?
O8 C30 C31 C32 -2(3) . . . . ?
O8 C30 C31 C34 -178.9(16) . . . . ?
O9 C67 C68 N12 -4(2) . . . . ?
O9 C67 C68 C60 175.4(13) . . . . ?
O11 Gd O3 C12 -114.3(17) . . . . ?
O11 Gd O4 C13 15.6(16) . . . . ?
O11 Gd O7 C29 87.9(18) . . . . ?
O11 Gd O8 C30 -170.6(14) . . . . ?
O11 Gd O12 C61 -33.8(11) . . . . ?
O11 Gd O15 C46 -21.0(16) . . . . ?
O11 Gd O16 C44 111.0(12) . . . . ?
O12 Gd O3 C12 -151.2(15) . . . . ?
O12 Gd O4 C13 167.4(11) . . . . ?
O12 Gd O7 C29 146.7(18) . . . . ?
O12 Gd O8 C30 -110.2(13) . . . . ?
O12 Gd O11 C63 35.0(16) . . . . ?
O12 Gd O15 C46 -61.5(14) . . . . ?
O12 Gd O16 C44 38.8(12) . . . . ?
O12 C61 C62 C63 8(2) . . . . ?
O12 C61 C62 C64 -172.5(13) . . . . ?
O13 C49 C50 N16 5(2) . . . . ?
O13 C49 C50 C43 -179.5(13) . . . . ?
O15 Gd O3 C12 107.0(17) . . . . ?
O15 Gd O4 C13 -146.9(13) . . . . ?
O15 Gd O7 C29 -132.9(18) . . . . ?
O15 Gd O8 C30 -10.9(17) . . . . ?
O15 Gd O11 C63 -7.5(19) . . . . ?
O15 Gd O12 C61 119.0(12) . . . . ?
O15 Gd O16 C44 -42.4(12) . . . . ?
O16 Gd O3 C12 166.7(18) . . . . ?
O16 Gd O4 C13 -84.7(13) . . . . ?
O16 Gd O7 C29 -166.7(15) . . . . ?
O16 Gd O8 C30 151.7(12) . . . . ?
O16 Gd O11 C63 -47.3(16) . . . . ?
O16 Gd O12 C61 46.0(12) . . . . ?
O16 Gd O15 C46 20.1(14) . . . . ?
O16 C44 C45 C46 -7(2) . . . . ?
O16 C44 C45 C47 178.2(13) . . . . ?
N1 C2 C3 N2 64(3) . . . . ?
N2 C4 C5 N1 -56(3) . . . . ?
N2 C6 C7 O1 -2(3) . . . . ?
N2 C6 C7 C17 177.8(17) . . . . ?
N2 C6 C16 F1 -5(3) . . . . ?
N2 C6 C16 C15 178.8(18) . . . . ?
N3 N4 C10 C11 174.6(18) . . . . ?
N3 N4 C17 C7 8(3) . . . . ?
N3 N4 C17 C14 -178.3(18) . . . . ?
N4 N3 C8 O1 61(2) . . . . ?
N4 C10 C11 C12 178.0(17) . . . . ?
N4 C10 C11 C13 0(3) . . . . ?
N5 C19 C20 N6 59(4) . . . . ?
N6 C21 C22 N5 -53(4) . . . . ?
N6 C23 C24 O5 2(3) . . . . ?
N6 C23 C24 C34 179.5(19) . . . . ?
N6 C23 C33 F2 10(3) . . . . ?
N6 C23 C33 C32 -175.4(19) . . . . ?
N7 N8 C27 C28 175(2) . . . . ?
N7 N8 C34 C24 5(3) . . . . ?
N7 N8 C34 C31 -173.5(17) . . . . ?
N8 N7 C25 O5 65(2) . . . . ?
N8 C27 C28 C29 -178(2) . . . . ?
N8 C27 C28 C30 -1(3) . . . . ?
N9 C53 C54 N10 -55(2) . . . . ?
N10 C55 C56 N9 58.1(19) . . . . ?
N10 C57 C58 F3 9(2) . . . . ?
N10 C57 C58 C59 -175.6(15) . . . . ?
N10 C57 C67 O9 -1(2) . . . . ?
N10 C57 C67 C68 -178.6(15) . . . . ?
N11 N12 C64 C62 -175.8(14) . . . . ?
N11 N12 C68 C60 177.2(13) . . . . ?
N11 N12 C68 C67 -4(2) . . . . ?
N12 N11 C66 O9 -58.7(17) . . . . ?
N13 C36 C37 N14 -52(2) . . . . ?
N14 C38 C39 N13 57(2) . . . . ?
N14 C40 C41 F4 14(2) . . . . ?
N14 C40 C41 C42 -173.4(14) . . . . ?
N14 C40 C49 O13 -10(2) . . . . ?
N14 C40 C49 C50 171.4(14) . . . . ?
N15 N16 C47 C45 173.9(12) . . . . ?
N15 N16 C50 C43 -176.3(12) . . . . ?
N15 N16 C50 C49 0(2) . . . . ?
N16 N15 C48 O13 59.7(16) . . . . ?
C1 N1 C2 C3 -179(3) . . . . ?
C1 N1 C5 C4 -179(2) . . . . ?
C2 N1 C5 C4 66(3) . . . . ?
C3 N2 C4 C5 53(3) . . . . ?
C3 N2 C6 C7 -64(2) . . . . ?
C3 N2 C6 C16 121(2) . . . . ?
C4 N2 C3 C2 -61(3) . . . . ?
C4 N2 C6 C7 151(2) . . . . ?
C4 N2 C6 C16 -23(3) . . . . ?
C5 N1 C2 C3 -65(3) . . . . ?
C6 N2 C3 C2 151(2) . . . . ?
C6 N2 C4 C5 -161.0(18) . . . . ?
C6 C7 C17 N4 -176.6(17) . . . . ?
C6 C7 C17 C14 10(3) . . . . ?
C7 O1 C8 N3 -54(2) . . . . ?
C7 C6 C16 F1 -178.9(17) . . . . ?
C7 C6 C16 C15 4(3) . . . . ?
C8 O1 C7 C6 -161.9(19) . . . . ?
C8 O1 C7 C17 19(3) . . . . ?
C8 N3 N4 C10 149.6(17) . . . . ?
C8 N3 N4 C17 -39(2) . . . . ?
C9 N3 N4 C10 -87(2) . . . . ?
C9 N3 N4 C17 85(2) . . . . ?
C9 N3 C8 O1 -57(2) . . . . ?
C10 N4 C17 C7 179.7(17) . . . . ?
C10 N4 C17 C14 -7(3) . . . . ?
C10 C11 C12 O2 5(2) . . . . ?
C10 C11 C12 O3 -171.9(15) . . . . ?
C10 C11 C13 O4 178.4(17) . . . . ?
C10 C11 C13 C14 0(2) . . . . ?
C11 C13 C14 C15 -174.9(16) . . . . ?
C11 C13 C14 C17 -4(2) . . . . ?
C12 C11 C13 O4 1(3) . . . . ?
C12 C11 C13 C14 -177.5(15) . . . . ?
C13 C11 C12 O2 -177.0(16) . . . . ?
C13 C11 C12 O3 6(2) . . . . ?
C13 C14 C15 C16 176.2(17) . . . . ?
C13 C14 C17 N4 7(3) . . . . ?
C13 C14 C17 C7 -179.7(16) . . . . ?
C14 C15 C16 F1 -179.7(17) . . . . ?
C14 C15 C16 C6 -3(3) . . . . ?
C15 C14 C17 N4 178.3(17) . . . . ?
C15 C14 C17 C7 -8(3) . . . . ?
C16 C6 C7 O1 173.1(17) . . . . ?
C16 C6 C7 C17 -7(3) . . . . ?
C17 N4 C10 C11 3(3) . . . . ?
C17 C14 C15 C16 5(3) . . . . ?
C18 N5 C19 C20 -161(4) . . . . ?
C18 N5 C22 C21 142(4) . . . . ?
C19 N5 C22 C21 55(5) . . . . ?
C20 N6 C21 C22 53(4) . . . . ?
C20 N6 C23 C24 -153(3) . . . . ?
C20 N6 C23 C33 30(4) . . . . ?
C21 N6 C20 C19 -58(3) . . . . ?
C21 N6 C23 C24 43(3) . . . . ?
C21 N6 C23 C33 -135(2) . . . . ?
C22 N5 C19 C20 -56(5) . . . . ?
C23 N6 C20 C19 136(3) . . . . ?
C23 N6 C21 C22 -140(3) . . . . ?
C23 C24 C34 N8 179(2) . . . . ?
C23 C24 C34 C31 -2(3) . . . . ?
C24 O5 C25 N7 -65(2) . . . . ?
C24 C23 C33 F2 -168.4(18) . . . . ?
C24 C23 C33 C32 7(3) . . . . ?
C25 O5 C24 C23 -150(2) . . . . ?
C25 O5 C24 C34 33(2) . . . . ?
C25 N7 N8 C27 150(2) . . . . ?
C25 N7 N8 C34 -36(2) . . . . ?
C26 N7 N8 C27 -78(3) . . . . ?
C26 N7 N8 C34 95(2) . . . . ?
C26 N7 C25 O5 -64(3) . . . . ?
C27 N8 C34 C24 179(2) . . . . ?
C27 N8 C34 C31 0(3) . . . . ?
C27 C28 C29 O6 -22(3) . . . . ?
C27 C28 C29 O7 161.7(18) . . . . ?
C27 C28 C30 O8 -179.7(19) . . . . ?
C27 C28 C30 C31 0(3) . . . . ?
C28 C30 C31 C32 178.2(17) . . . . ?
C28 C30 C31 C34 2(2) . . . . ?
C29 C28 C30 O8 -3(3) . . . . ?
C29 C28 C30 C31 176.1(17) . . . . ?
C30 C28 C29 O6 161(2) . . . . ?
C30 C28 C29 O7 -15(3) . . . . ?
C30 C31 C32 C33 -175.4(19) . . . . ?
C30 C31 C34 N8 -2(3) . . . . ?
C30 C31 C34 C24 179.6(17) . . . . ?
C31 C32 C33 F2 168.8(18) . . . . ?
C31 C32 C33 C23 -6(3) . . . . ?
C32 C31 C34 N8 -178.3(17) . . . . ?
C32 C31 C34 C24 3(3) . . . . ?
C33 C23 C24 O5 179.6(16) . . . . ?
C33 C23 C24 C34 -3(3) . . . . ?
C34 N8 C27 C28 2(4) . . . . ?
C34 C31 C32 C33 1(3) . . . . ?
C35 N13 C36 C37 -179.6(17) . . . . ?
C35 N13 C39 C38 176.6(18) . . . . ?
C36 N13 C39 C38 -59(2) . . . . ?
C37 N14 C38 C39 -57(2) . . . . ?
C37 N14 C40 C41 -118.4(17) . . . . ?
C37 N14 C40 C49 72(2) . . . . ?
C38 N14 C37 C36 56(2) . . . . ?
C38 N14 C40 C41 24(2) . . . . ?
C38 N14 C40 C49 -145.5(17) . . . . ?
C39 N13 C36 C37 56(2) . . . . ?
C40 N14 C37 C36 -159.2(16) . . . . ?
C40 N14 C38 C39 162.1(15) . . . . ?
C40 C41 C42 C43 5(2) . . . . ?
C40 C49 C50 N16 -177.1(14) . . . . ?
C40 C49 C50 C43 -1(2) . . . . ?
C41 C40 C49 O13 179.8(13) . . . . ?
C41 C40 C49 C50 2(2) . . . . ?
C41 C42 C43 C44 171.5(13) . . . . ?
C41 C42 C43 C50 -4(2) . . . . ?
C42 C43 C44 O16 3(2) . . . . ?
C42 C43 C44 C45 179.1(14) . . . . ?
C42 C43 C50 N16 178.4(14) . . . . ?
C42 C43 C50 C49 3(2) . . . . ?
C43 C44 C45 C46 177.5(13) . . . . ?
C43 C44 C45 C47 3(2) . . . . ?
C44 C43 C50 N16 3(2) . . . . ?
C44 C43 C50 C49 -173.4(13) . . . . ?
C44 C45 C46 O14 163.9(14) . . . . ?
C44 C45 C46 O15 -18(2) . . . . ?
C44 C45 C47 N16 2(2) . . . . ?
C46 C45 C47 N16 -173.0(13) . . . . ?
C47 N16 C50 C43 3(2) . . . . ?
C47 N16 C50 C49 178.6(14) . . . . ?
C47 C45 C46 O14 -21(2) . . . . ?
C47 C45 C46 O15 156.8(13) . . . . ?
C48 O13 C49 C40 -155.5(15) . . . . ?
C48 O13 C49 C50 22.8(18) . . . . ?
C48 N15 N16 C47 150.9(14) . . . . ?
C48 N15 N16 C50 -30.0(18) . . . . ?
C49 O13 C48 N15 -58.8(17) . . . . ?
C49 C40 C41 F4 -175.8(14) . . . . ?
C49 C40 C41 C42 -3(2) . . . . ?
C50 N16 C47 C45 -5(2) . . . . ?
C50 C43 C44 O16 179.3(13) . . . . ?
C50 C43 C44 C45 -5(2) . . . . ?
C51 N15 N16 C47 -86.2(15) . . . . ?
C51 N15 N16 C50 92.9(15) . . . . ?
C51 N15 C48 O13 -59.5(17) . . . . ?
C52 N9 C53 C54 -176.6(18) . . . . ?
C52 N9 C56 C55 173.1(14) . . . . ?
C53 N9 C56 C55 -58.1(18) . . . . ?
C54 N10 C55 C56 -59(2) . . . . ?
C54 N10 C57 C58 -110.8(18) . . . . ?
C54 N10 C57 C67 74(2) . . . . ?
C55 N10 C54 C53 56(2) . . . . ?
C55 N10 C57 C58 29(2) . . . . ?
C55 N10 C57 C67 -147.0(17) . . . . ?
C56 N9 C53 C54 58(2) . . . . ?
C57 N10 C54 C53 -160.2(16) . . . . ?
C57 N10 C55 C56 160.8(15) . . . . ?
C57 C58 C59 C60 -4(2) . . . . ?
C57 C67 C68 N12 173.7(15) . . . . ?
C57 C67 C68 C60 -7(2) . . . . ?
C58 C57 C67 O9 -177.1(13) . . . . ?
C58 C57 C67 C68 6(2) . . . . ?
C58 C59 C60 C61 -175.5(13) . . . . ?
C58 C59 C60 C68 3(2) . . . . ?
C59 C60 C61 O12 -7(2) . . . . ?
C59 C60 C61 C62 171.7(14) . . . . ?
C59 C60 C68 N12 -178.2(14) . . . . ?
C59 C60 C68 C67 3(2) . . . . ?
C60 C61 C62 C63 -171.2(15) . . . . ?
C60 C61 C62 C64 9(2) . . . . ?
C61 C60 C68 N12 0.3(19) . . . . ?
C61 C60 C68 C67 -178.7(12) . . . . ?
C61 C62 C63 O10 170.0(19) . . . . ?
C61 C62 C63 O11 -9(3) . . . . ?
C61 C62 C64 N12 -4(2) . . . . ?
C63 C62 C64 N12 175.8(15) . . . . ?
C64 N12 C68 C60 4(2) . . . . ?
C64 N12 C68 C67 -176.7(14) . . . . ?
C64 C62 C63 O10 -10(3) . . . . ?
C64 C62 C63 O11 170.8(14) . . . . ?
C65 N11 N12 C64 84(2) . . . . ?
C65 N11 N12 C68 -90(2) . . . . ?
C65 N11 C66 O9 61(2) . . . . ?
C66 O9 C67 C57 161.8(15) . . . . ?
C66 O9 C67 C68 -21(2) . . . . ?
C66 N11 N12 C64 -153.8(14) . . . . ?
C66 N11 N12 C68 32.7(19) . . . . ?
C67 O9 C66 N11 55.3(19) . . . . ?
C67 C57 C58 F3 -174.8(13) . . . . ?
C67 C57 C58 C59 0(2) . . . . ?
C68 N12 C64 C62 -2(2) . . . . ?
C68 C60 C61 O12 174.2(12) . . . . ?
C68 C60 C61 C62 -6.7(19) . . . . ?
