#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:23:41 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/39/1573929.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_1573929
loop_
_publ_author_name
'Bodman, Samantha E.'
'Stachelek, Patrycja'
'Rehman, Umatur'
'Plasser, Felix'
'Pal, Robert'
'Butler, Stephen J.'
_publ_section_title
;
 A switch-on luminescent europium(iii) probe for selective and
 time-resolved detection of adenosine diphosphate (ADP).
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              5602
_journal_page_last               5612
_journal_paper_doi               10.1039/d4sc07188c
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C46 H50 Gd N6 O7, C F3 O3 S, 10[H2O]'
_chemical_formula_sum            'C47 H70 F3 Gd N6 O20 S'
_chemical_formula_weight         1265.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-31 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.300(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8352(3)
_cell_length_b                   17.2648(2)
_cell_length_c                   18.6772(3)
_cell_measurement_reflns_used    32669
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.6410
_cell_measurement_theta_min      2.1720
_cell_volume                     5413.37(14)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 42.100a 64-bit (release 16-08-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  58.00   0.50  150.00    --  -15.70  52.00 -35.00  166
  2  ω    -89.00  -6.00   0.50  150.00    --  -15.70 -52.00 179.00  166
  3  ω     16.00  63.00   0.50  150.00    --  -15.70  19.00  90.00   94
  4  ω    -61.00 -22.00   0.50  150.00    --   15.85 -19.00-120.00   78
  5  ω     -6.00  46.00   0.50  150.00    --   15.85 -99.00  60.00  104
  6  ω    -61.00 -22.00   0.50  150.00    --   15.85 -19.00 -90.00   78
  7  ω      5.00  56.00   0.50  150.00    --   15.85  57.00 150.00  102
  8  ω     -6.00  19.00   0.50  150.00    --   15.85 -99.00-150.00   50
  9  ω     10.00  91.00   0.50  150.00    --   15.85  38.00  30.00  162
 10  ω    -72.00 -47.00   0.50  150.00    --  -15.70 -52.00 179.00   50
 11  ω     16.00  63.00   0.50  150.00    --  -15.70  19.00 120.00   94
 12  ω    -35.00  18.00   0.50  150.00    --  -15.70  77.00-120.00  106
 13  ω    -35.00  18.00   0.50  150.00    --  -15.70  77.00 150.00  106
 14  ω      5.00  43.00   0.50  150.00    --   15.85  57.00  60.00   76
 15  ω    -61.00 -22.00   0.50  150.00    --   15.85 -19.00-150.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0341809000
_diffrn_orient_matrix_UB_12      0.0081267000
_diffrn_orient_matrix_UB_13      0.0233301000
_diffrn_orient_matrix_UB_21      0.0146865000
_diffrn_orient_matrix_UB_22      0.0246001000
_diffrn_orient_matrix_UB_23      -0.0264116000
_diffrn_orient_matrix_UB_31      -0.0200013000
_diffrn_orient_matrix_UB_32      0.0318941000
_diffrn_orient_matrix_UB_33      0.0144519000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83075
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         1.965
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       plate
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.017
_refine_diff_density_max         3.554
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         9558
_refine_ls_number_restraints     400
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0724P)²+48.8184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6603
_reflns_number_total             9558
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07188c2.cif
_cod_data_source_block           2023ncs0541f
_cod_depositor_comments          'Adding full bibliography for 1573929.cif.'
_cod_database_code               1573929
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C47 H48 F3 Gd N6 O9 S'
_chemical_oxdiff_usercomment     'SEB-Gd6PhOMe_attempt2 (vial1)'
_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   0.977
_shelx_estimated_absorpt_t_min   0.820
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C47-F1 = C47-F3 = C47-F2
 1.33 with sigma of 0.02
 S1-O9 = S1-O10 = S1-O8A
 1.44 with sigma of 0.02
 C47A-F1A = C47A-F3A = C47A-F2A
 1.33 with sigma of 0.02
 C47A-S1A
 1.82 with sigma of 0.02
 S1A-O8 = S1A-O9A = S1A-O10A
 1.44 with sigma of 0.02
 C47-O9
 2.58 with sigma of 0.04
 C47-O10
 2.56 with sigma of 0.04
 C47-O8A
 2.57 with sigma of 0.04
 C47A-O8
 2.58 with sigma of 0.04
 C47A-O9A
 2.56 with sigma of 0.04
 C47A-O10A
 2.57 with sigma of 0.04
 N6-C35 \\sim C35-N6A
 with sigma of 0.02
 N3-C10 \\sim C10-N3A
 with sigma of 0.02
 N4-C37 \\sim C37-N4A
 with sigma of 0.02
 N5-C27 \\sim C27-N5A
 with sigma of 0.02
 C47-F1 \\sim C47-F3 \\sim C47-F2
 with sigma of 0.02
 F1-F3 \\sim F3-F2 \\sim F2-F1
 with sigma of 0.04
 S1-F1 \\sim S1-F3 \\sim S1-F2
 with sigma of 0.04
 S1-O9 \\sim S1-O10 \\sim S1-O8A
 with sigma of 0.02
 O9-O10 \\sim O10-O8A \\sim O9-O8A
 with sigma of 0.04
 C47-O9 \\sim C47-O10 \\sim C47-O8A
 with sigma of 0.04
 C47A-F1A \\sim C47A-F3A \\sim C47A-F2A
 with sigma of 0.02
 F1A-F3A \\sim F3A-F2A \\sim F2A-F1A
 with sigma of 0.04
 S1A-F1A \\sim S1A-F3A \\sim S1A-F2A
 with sigma of 0.04
 S1A-O8 \\sim S1A-O9A \\sim S1A-O10A
 with sigma of 0.02
 O8-O9A \\sim O9A-O10A \\sim O8-O10A
 with sigma of 0.04
 C47A-O8 \\sim C47A-O9A \\sim C47A-O10A
 with sigma of 0.04
 O10-O10A \\sim O9A-O9 \\sim O8-O8A
 with sigma of 0.04
 Gd1-H7A \\sim Gd1-H7B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C47 \\sim F1 \\sim F3 \\sim F2 \\sim S1 \\sim O9 \\sim O10 \\sim O8A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C47A \\sim F1A \\sim F3A \\sim F2A \\sim S1A \\sim O8 \\sim O9A \\sim O10A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O15) \\sim Ueq, Uanis(O15A) \\sim Ueq, Uanis(O16A) \\sim Ueq, Uanis(O16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq, Uanis(O11A) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12A)
\\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O14A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O18) \\sim Ueq, Uanis(O18A) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O19A)
\\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O20A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(S1A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(O8A) \\sim Ueq, Uanis(O10A) \\sim Ueq, Uanis(O10)
\\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N6) = Uanis(N6A)
Uanis(N5) = Uanis(N5A)
Uanis(N4) = Uanis(N4A)
Uanis(N3) = Uanis(N3A)
Uanis(C39A) = Uanis(C40A) = Uanis(C41A) = Uanis(C42A) = Uanis(C43A) =
Uanis(C44A) = Uanis(C45A) = Uanis(C46A)
Uanis(F3A) = Uanis(F3) = Uanis(F2) = Uanis(F2A) = Uanis(F1) = Uanis(F1A)
Uanis(O9A) = Uanis(O9) = Uanis(O8) = Uanis(O8A) = Uanis(O10A) = Uanis(O10) =
Uanis(S1A) = Uanis(S1)
Uanis(C47A) = Uanis(C47)
4. Rigid body (RIGU) restrains
 C47, F1, F3, F2, S1, O9, O10, O8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47A, F1A, F3A, F2A, S1A, O8, O9A, O10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C47A)=Sof(F1A)=Sof(F3A)=Sof(F2A)=Sof(S1A)=Sof(O8)=Sof(O9A)=Sof(O10A)=1-
 FVAR(1)
 Sof(C47)=Sof(F1)=Sof(F3)=Sof(F2)=Sof(S1)=Sof(O9)=Sof(O10)=Sof(O8A)=FVAR(1)
 Sof(O11)=1-FVAR(2)
 Sof(O11A)=FVAR(2)
 Sof(O13A)=1-FVAR(3)
 Sof(O13)=FVAR(3)
 Sof(O12)=1-FVAR(4)
 Sof(O12A)=FVAR(4)
 Sof(O20A)=1-FVAR(5)
 Sof(O20)=FVAR(5)
 Sof(O18)=1-FVAR(6)
 Sof(O18A)=FVAR(6)
 Sof(O19A)=Sof(O15A)=1-FVAR(7)
 Sof(O19)=Sof(O15)=FVAR(7)
 Sof(O14A)=1-FVAR(8)
 Sof(O14)=FVAR(8)
 Sof(O16A)=1-FVAR(9)
 Sof(O16)=FVAR(9)
 Fixed Sof: N3(0.7) N4(0.7) H35A(0.7) H35B(0.7) H35C(0.3) H35D(0.3) N5(0.7)
 N6(0.7) H27A(0.7) H27B(0.7) H27C(0.3) H27D(0.3) H37A(0.7) H37B(0.7) H37C(0.3)
 H37D(0.3) H10A(0.7) H10B(0.7) H10C(0.3) H10D(0.3) C43(0.7) H43A(0.7) H43B(0.7)
 C45(0.7) H45A(0.7) H45B(0.7) C46(0.7) H46A(0.7) H46B(0.7) C40(0.7) H40A(0.7)
 H40B(0.7) C39(0.7) H39A(0.7) H39B(0.7) C41(0.7) H41A(0.7) H41B(0.7) C44(0.7)
 H44A(0.7) H44B(0.7) C42(0.7) H42A(0.7) H42B(0.7) C39A(0.3) H39C(0.3) H39D(0.3)
 C43A(0.3) H43C(0.3) H43D(0.3) C41A(0.3) H41C(0.3) H41D(0.3) C45A(0.3)
 H45C(0.3) H45D(0.3) C44A(0.3) H44C(0.3) H44D(0.3) C40A(0.3) H40C(0.3)
 H40D(0.3) C46A(0.3) H46C(0.3) H46D(0.3) C42A(0.3) H42C(0.3) H42D(0.3) N3A(0.3)
 N6A(0.3) N5A(0.3) N4A(0.3)
6.a Free rotating group:
 O7(H7A,H7B)
6.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C35(H35C,H35D), C27(H27A,H27B), C27(H27C,H27D), C37(H37A,
 H37B), C37(H37C,H37D), C10(H10A,H10B), C10(H10C,H10D), C43(H43A,H43B),
 C45(H45A,H45B), C46(H46A,H46B), C40(H40A,H40B), C39(H39A,H39B), C41(H41A,H41B),
  C44(H44A,H44B), C42(H42A,H42B), C39A(H39C,H39D), C43A(H43C,H43D), C41A(H41C,
 H41D), C45A(H45C,H45D), C44A(H44C,H44D), C40A(H40C,H40D), C46A(H46C,H46D),
 C42A(H42C,H42D)
6.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C19(H19), C7(H7), C16(H16), C33(H33), C24(H24), C8(H8), C22(H22),
 C3(H3), C20(H20), C2(H2), C12(H12), C15(H15), C5(H5), C32(H32), C30(H30),
 C29(H29), C13(H13)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C)
;
_olex2_submission_original_sample_id SBF09
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.551
_oxdiff_exptl_absorpt_empirical_full_min 0.713
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.31041(2) 0.49878(2) 0.23559(2) 0.03446(14) Uani 1 1 d D . . . .
O1 O 0.3576(3) 0.3747(3) 0.2654(3) 0.0420(13) Uani 1 1 d . . . . .
O7 O 0.4515(4) 0.5006(3) 0.2469(3) 0.0502(14) Uani 1 1 d G . . . .
H7A H 0.482799 0.534800 0.229618 0.075 Uiso 1 1 d DG U . . .
H7B H 0.483207 0.469866 0.272515 0.075 Uiso 1 1 d DG U . . .
O3 O 0.3520(4) 0.6264(3) 0.2153(3) 0.0510(15) Uani 1 1 d . . . . .
O2 O 0.3766(4) 0.2520(3) 0.2338(3) 0.0548(16) Uani 1 1 d . . . . .
N2 N 0.3650(4) 0.4706(4) 0.0949(3) 0.0368(14) Uani 1 1 d . . . . .
N1 N 0.3573(4) 0.5268(4) 0.3833(3) 0.0415(16) Uani 1 1 d . . . . .
O4 O 0.3579(5) 0.7516(3) 0.2454(3) 0.071(2) Uani 1 1 d . . . . .
C4 C 0.4352(5) 0.5757(4) 0.4900(4) 0.0417(19) Uani 1 1 d . . . . .
O5 O 0.8108(5) 0.8340(4) 0.5931(4) 0.078(2) Uani 1 1 d . . . . .
C25 C 0.4743(5) 0.3822(4) 0.1237(4) 0.0385(18) Uani 1 1 d . . . . .
H25 H 0.462453 0.382748 0.172632 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4263(5) 0.4251(4) 0.0732(4) 0.0375(17) Uani 1 1 d . . . . .
C19 C 0.3357(5) 0.5054(4) -0.0302(4) 0.0388(17) Uani 1 1 d . . . . .
H19 H 0.302730 0.533680 -0.064408 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5274(5) 0.6608(4) 0.4019(4) 0.0400(18) Uani 1 1 d . . . . .
H7 H 0.558459 0.690463 0.371513 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6156(5) 0.7063(4) 0.5083(4) 0.0417(19) Uani 1 1 d . . . . .
C28 C 0.6279(5) 0.2918(4) 0.0120(4) 0.0409(18) Uani 1 1 d . . . . .
C21 C 0.4434(5) 0.4194(4) -0.0002(4) 0.0365(17) Uani 1 1 d . . . . .
C16 C 0.6143(6) 0.7419(4) 0.5757(4) 0.044(2) Uani 1 1 d . . . . .
H16 H 0.568231 0.736639 0.601643 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4169(5) 0.5731(4) 0.4151(4) 0.0402(18) Uani 1 1 d . . . . .
C33 C 0.6965(6) 0.2880(5) 0.0580(4) 0.049(2) Uani 1 1 d . . . . .
H33 H 0.697458 0.313323 0.103217 0.058 Uiso 1 1 calc R U . . .
N3 N 0.2072(9) 0.4700(6) 0.3348(6) 0.045(3) Uani 0.7 1 d D . P A 1
C24 C 0.5378(5) 0.3395(4) 0.1038(4) 0.0376(17) Uani 1 1 d . . . . .
H24 H 0.569650 0.312092 0.139462 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4650(5) 0.6188(4) 0.3723(4) 0.044(2) Uani 1 1 d . . . . .
H8 H 0.453310 0.620014 0.321795 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5472(5) 0.6614(4) 0.4774(4) 0.0397(18) Uani 1 1 d . . . . .
O6 O 0.8321(5) 0.1732(5) -0.0381(4) 0.081(2) Uani 1 1 d . . . . .
C22 C 0.5090(5) 0.3749(4) -0.0189(4) 0.0386(18) Uani 1 1 d . . . . .
H22 H 0.520375 0.372171 -0.067897 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3858(6) 0.5329(5) 0.5338(4) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.394221 0.534922 0.584674 0.057 Uiso 1 1 calc R U . . .
C18 C 0.3223(5) 0.5095(4) 0.0438(4) 0.0390(17) Uani 1 1 d . . . . .
C23 C 0.5569(5) 0.3355(4) 0.0314(4) 0.0379(18) Uani 1 1 d . . . . .
C20 C 0.3956(5) 0.4610(4) -0.0517(4) 0.043(2) Uani 1 1 d . . . . .
H20 H 0.405191 0.458024 -0.101107 0.052 Uiso 1 1 calc R U . . .
C1 C 0.3156(5) 0.4856(4) 0.4280(4) 0.0410(18) Uani 1 1 d . . . . .
N4 N 0.2051(9) 0.6127(7) 0.2538(6) 0.051(3) Uani 0.7 1 d D . P A 1
C36 C 0.3388(5) 0.3123(5) 0.2293(4) 0.0432(19) Uani 1 1 d . . . . .
C2 C 0.3269(5) 0.4895(4) 0.5025(4) 0.0434(19) Uani 1 1 d . . . . .
H2 H 0.292832 0.461203 0.531235 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6853(6) 0.7139(5) 0.4733(5) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.688827 0.689652 0.427982 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6777(6) 0.7841(5) 0.6053(4) 0.052(2) Uani 1 1 d . . . . .
H15 H 0.674634 0.807853 0.650890 0.062 Uiso 1 1 calc R U . . .
C35 C 0.2684(5) 0.3187(4) 0.1756(5) 0.046(2) Uani 1 1 d D . . . .
H35A H 0.241083 0.267988 0.170150 0.055 Uiso 0.7 1 calc R U P A 1
H35B H 0.286021 0.334219 0.128342 0.055 Uiso 0.7 1 calc R U P A 1
H35C H 0.287742 0.311416 0.127328 0.055 Uiso 0.3 1 calc R U P A 2
H35D H 0.232326 0.274797 0.183922 0.055 Uiso 0.3 1 calc R U P A 2
C5 C 0.4992(5) 0.6191(4) 0.5197(4) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.510117 0.619541 0.570317 0.053 Uiso 1 1 calc R U . . .
C32 C 0.7634(6) 0.2486(5) 0.0399(5) 0.055(2) Uani 1 1 d . . . . .
H32 H 0.809596 0.247334 0.072400 0.066 Uiso 1 1 calc R U . . .
N5 N 0.2121(9) 0.5206(6) 0.1190(6) 0.046(3) Uani 0.7 1 d D . P A 1
N6 N 0.2126(8) 0.3782(7) 0.2019(7) 0.045(3) Uani 0.7 1 d D . P A 1
C30 C 0.6962(6) 0.2134(5) -0.0726(5) 0.052(2) Uani 1 1 d . . . . .
H30 H 0.695777 0.187555 -0.117568 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6291(5) 0.2535(5) -0.0546(4) 0.0450(19) Uani 1 1 d . . . . .
H29 H 0.583330 0.255221 -0.087619 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2597(6) 0.5630(5) 0.0661(4) 0.053(2) Uani 1 1 d D . . . .
H27A H 0.224568 0.579116 0.023855 0.064 Uiso 0.7 1 calc R U P A 1
H27B H 0.284343 0.609906 0.088736 0.064 Uiso 0.7 1 calc R U P A 1
H27C H 0.219578 0.567091 0.024735 0.064 Uiso 0.3 1 calc R U P A 2
H27D H 0.284961 0.614623 0.071881 0.064 Uiso 0.3 1 calc R U P A 2
C38 C 0.3261(6) 0.6871(5) 0.2458(4) 0.054(2) Uani 1 1 d . . . . .
C37 C 0.2535(7) 0.6755(5) 0.2881(5) 0.061(3) Uani 1 1 d D . . . .
H37A H 0.270244 0.661571 0.338418 0.073 Uiso 0.7 1 calc R U P A 1
H37B H 0.221989 0.723884 0.288303 0.073 Uiso 0.7 1 calc R U P A 1
H37C H 0.270660 0.683534 0.339439 0.073 Uiso 0.3 1 calc R U P A 2
H37D H 0.215299 0.717360 0.274053 0.073 Uiso 0.3 1 calc R U P A 2
C31 C 0.7637(6) 0.2106(6) -0.0257(5) 0.060(3) Uani 1 1 d . . . . .
C14 C 0.7445(7) 0.7921(5) 0.5697(5) 0.061(3) Uani 1 1 d . . . . .
C10 C 0.2556(5) 0.4299(5) 0.3955(4) 0.050(2) Uani 1 1 d D . . . .
H10A H 0.220155 0.412314 0.432213 0.060 Uiso 0.7 1 calc R U P A 1
H10B H 0.282782 0.384030 0.376986 0.060 Uiso 0.7 1 calc R U P A 1
H10C H 0.215249 0.423712 0.430994 0.060 Uiso 0.3 1 calc R U P A 2
H10D H 0.283363 0.379501 0.393465 0.060 Uiso 0.3 1 calc R U P A 2
C13 C 0.7500(6) 0.7559(5) 0.5030(5) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.797291 0.760088 0.478535 0.066 Uiso 1 1 calc R U . . .
C17 C 0.8043(8) 0.8756(7) 0.6597(6) 0.092(4) Uani 1 1 d . . . . .
H17A H 0.760871 0.913329 0.653622 0.138 Uiso 1 1 calc R U . . .
H17B H 0.854453 0.902637 0.672936 0.138 Uiso 1 1 calc R U . . .
H17C H 0.793218 0.838888 0.697776 0.138 Uiso 1 1 calc R U . . .
C34 C 0.8334(9) 0.1301(9) -0.1035(7) 0.106(5) Uani 1 1 d . . . . .
H34A H 0.818940 0.164200 -0.144342 0.159 Uiso 1 1 calc R U . . .
H34B H 0.795134 0.087337 -0.103107 0.159 Uiso 1 1 calc R U . . .
H34C H 0.886967 0.109259 -0.107749 0.159 Uiso 1 1 calc R U . . .
C43 C 0.1774(9) 0.4461(8) 0.0884(7) 0.045(3) Uani 0.7 1 d . . P A 1
H43A H 0.131861 0.458317 0.053600 0.054 Uiso 0.7 1 calc R U P A 1
H43B H 0.218128 0.419025 0.062220 0.054 Uiso 0.7 1 calc R U P A 1
C45 C 0.1753(9) 0.3502(8) 0.2673(7) 0.045(3) Uani 0.7 1 d . . P A 1
H45A H 0.131722 0.313691 0.252655 0.054 Uiso 0.7 1 calc R U P A 1
H45B H 0.215626 0.321730 0.298379 0.054 Uiso 0.7 1 calc R U P A 1
C46 C 0.1429(8) 0.4151(8) 0.3088(6) 0.048(3) Uani 0.7 1 d . . P A 1
H46A H 0.116916 0.393918 0.350401 0.058 Uiso 0.7 1 calc R U P A 1
H46B H 0.102110 0.443232 0.277978 0.058 Uiso 0.7 1 calc R U P A 1
C40 C 0.1406(9) 0.5941(7) 0.2995(8) 0.056(3) Uani 0.7 1 d . . P A 1
H40A H 0.096637 0.568623 0.270108 0.067 Uiso 0.7 1 calc R U P A 1
H40B H 0.119568 0.642675 0.318976 0.067 Uiso 0.7 1 calc R U P A 1
C39 C 0.1687(10) 0.5412(10) 0.3611(8) 0.057(4) Uani 0.7 1 d . . P A 1
H39A H 0.207111 0.569403 0.394289 0.068 Uiso 0.7 1 calc R U P A 1
H39B H 0.122611 0.526331 0.388099 0.068 Uiso 0.7 1 calc R U P A 1
C41 C 0.1708(10) 0.6378(8) 0.1811(8) 0.057(4) Uani 0.7 1 d . . P A 1
H41A H 0.125207 0.672911 0.186871 0.069 Uiso 0.7 1 calc R U P A 1
H41B H 0.211647 0.667227 0.156963 0.069 Uiso 0.7 1 calc R U P A 1
C44 C 0.1498(8) 0.3937(7) 0.1448(7) 0.050(3) Uani 0.7 1 d . . P A 1
H44A H 0.103511 0.417438 0.166091 0.060 Uiso 0.7 1 calc R U P A 1
H44B H 0.131982 0.344024 0.122358 0.060 Uiso 0.7 1 calc R U P A 1
C42 C 0.1435(8) 0.5712(8) 0.1350(7) 0.055(3) Uani 0.7 1 d . . P A 1
H42A H 0.116976 0.590756 0.089462 0.066 Uiso 0.7 1 calc R U P A 1
H42B H 0.104196 0.540410 0.159746 0.066 Uiso 0.7 1 calc R U P A 1
C39A C 0.1441(18) 0.4914(15) 0.3394(13) 0.038(2) Uani 0.3 1 d . . P A 2
H39C H 0.122217 0.474826 0.384638 0.045 Uiso 0.3 1 calc R U P A 2
H39D H 0.101028 0.487278 0.300458 0.045 Uiso 0.3 1 calc R U P A 2
C43A C 0.1541(18) 0.4966(16) 0.1009(13) 0.038(2) Uani 0.3 1 d . . P A 2
H43C H 0.136335 0.512814 0.051404 0.045 Uiso 0.3 1 calc R U P A 2
H43D H 0.107370 0.497768 0.129971 0.045 Uiso 0.3 1 calc R U P A 2
C41A C 0.1452(19) 0.6174(15) 0.2242(14) 0.038(2) Uani 0.3 1 d . . P A 2
H41C H 0.116421 0.664918 0.236797 0.045 Uiso 0.3 1 calc R U P A 2
H41D H 0.106534 0.574105 0.222614 0.045 Uiso 0.3 1 calc R U P A 2
C45A C 0.1536(18) 0.3730(15) 0.2181(13) 0.038(2) Uani 0.3 1 d . . P A 2
H45C H 0.128384 0.323873 0.200977 0.045 Uiso 0.3 1 calc R U P A 2
H45D H 0.113088 0.414436 0.211702 0.045 Uiso 0.3 1 calc R U P A 2
C44A C 0.187(2) 0.4143(18) 0.0995(17) 0.038(2) Uani 0.3 1 d . . P A 2
H44C H 0.143938 0.378162 0.082431 0.045 Uiso 0.3 1 calc R U P A 2
H44D H 0.229520 0.411535 0.065797 0.045 Uiso 0.3 1 calc R U P A 2
C40A C 0.171(2) 0.5752(19) 0.3464(18) 0.038(2) Uani 0.3 1 d . . P A 2
H40C H 0.123766 0.608366 0.353268 0.045 Uiso 0.3 1 calc R U P A 2
H40D H 0.208365 0.580840 0.389367 0.045 Uiso 0.3 1 calc R U P A 2
C46A C 0.179(2) 0.365(2) 0.2965(16) 0.038(2) Uani 0.3 1 d . . P A 2
H46C H 0.133484 0.349173 0.323216 0.045 Uiso 0.3 1 calc R U P A 2
H46D H 0.221340 0.325473 0.303397 0.045 Uiso 0.3 1 calc R U P A 2
C42A C 0.174(2) 0.628(2) 0.1497(16) 0.038(2) Uani 0.3 1 d . . P A 2
H42C H 0.212689 0.670951 0.149414 0.045 Uiso 0.3 1 calc R U P A 2
H42D H 0.128734 0.639180 0.114433 0.045 Uiso 0.3 1 calc R U P A 2
N3A N 0.210(3) 0.4395(18) 0.3236(13) 0.045(3) Uani 0.3 1 d D . P A 2
N6A N 0.220(2) 0.3909(16) 0.1739(18) 0.045(3) Uani 0.3 1 d D . P A 2
N5A N 0.214(3) 0.5508(19) 0.1310(16) 0.046(3) Uani 0.3 1 d D . P A 2
N4A N 0.209(3) 0.6014(16) 0.2826(18) 0.051(3) Uani 0.3 1 d D . P A 2
C47 C -0.0696(9) 0.5990(8) 0.4491(10) 0.102(3) Uani 0.612(6) 1 d D U P B 1
F1 F -0.0962(9) 0.5312(8) 0.4714(7) 0.109(2) Uani 0.612(6) 1 d D U P B 1
F3 F 0.0091(9) 0.5954(10) 0.4581(9) 0.109(2) Uani 0.612(6) 1 d D U P B 1
F2 F -0.0924(8) 0.6520(8) 0.4941(6) 0.109(2) Uani 0.612(6) 1 d D U P B 1
S1 S -0.1122(6) 0.6116(5) 0.3571(5) 0.116(2) Uani 0.612(6) 1 d D U P B 1
O9 O -0.1956(8) 0.5952(9) 0.3666(8) 0.116(2) Uani 0.612(6) 1 d D U P B 1
O10 O -0.0698(10) 0.5537(9) 0.3204(7) 0.116(2) Uani 0.612(6) 1 d D U P B 1
O8A O -0.0931(10) 0.6900(7) 0.3400(8) 0.116(2) Uani 0.612(6) 1 d D U P B 1
C47A C -0.0489(12) 0.5781(10) 0.4315(9) 0.102(3) Uani 0.388(6) 1 d D U P B 2
F1A F -0.0344(13) 0.5079(10) 0.4062(11) 0.109(2) Uani 0.388(6) 1 d D U P B 2
F3A F 0.0195(13) 0.6162(15) 0.4494(13) 0.109(2) Uani 0.388(6) 1 d D U P B 2
F2A F -0.0952(13) 0.5762(14) 0.4854(10) 0.109(2) Uani 0.388(6) 1 d D U P B 2
S1A S -0.0884(9) 0.6384(8) 0.3617(8) 0.116(2) Uani 0.388(6) 1 d D U P B 2
O8 O -0.0849(15) 0.7166(10) 0.3908(11) 0.116(2) Uani 0.388(6) 1 d D U P B 2
O9A O -0.1736(11) 0.6320(15) 0.3467(12) 0.116(2) Uani 0.388(6) 1 d D U P B 2
O10A O -0.0454(14) 0.6282(14) 0.3003(9) 0.116(2) Uani 0.388(6) 1 d D U P B 2
O12 O 0.5254(5) 0.3566(5) 0.3031(4) 0.066(3) Uani 0.866(16) 1 d . U P C 2
O14 O 0.7253(16) 0.3935(8) 0.2228(6) 0.094(7) Uani 0.82(6) 1 d . U P D 1
O11 O 0.5230(11) 0.6404(11) 0.2017(7) 0.075(7) Uani 0.59(3) 1 d . U P E 2
O11A O 0.5710(12) 0.5988(10) 0.2228(9) 0.051(7) Uani 0.41(3) 1 d . U P E 1
O13 O 0.6798(11) 0.5260(10) 0.2885(10) 0.136(8) Uani 0.72(3) 1 d . . P F 1
O13A O 0.694(2) 0.5989(18) 0.3114(17) 0.101(15) Uani 0.28(3) 1 d . . P F 2
O12A O 0.519(3) 0.267(3) 0.296(2) 0.066(17) Uani 0.134(16) 1 d . U P C 1
O17 O -0.0269(8) 0.4899(8) 0.2043(9) 0.167(6) Uani 1 1 d . . . . .
O19 O 0.0105(12) 0.7630(13) 0.2275(11) 0.149(8) Uani 0.683(19) 1 d . U P G 1
O16 O -0.122(4) 0.417(3) 0.085(3) 0.17(3) Uani 0.26(3) 1 d . U P H 1
O20 O 0.108(2) 0.847(2) 0.296(2) 0.229(18) Uani 0.61(4) 1 d . U P I 1
O15 O -0.0375(13) 0.3037(16) 0.0303(15) 0.207(11) Uani 0.683(19) 1 d . U P G 1
O20A O -0.1148(19) 0.426(2) 0.2269(18) 0.136(17) Uani 0.39(4) 1 d . U P I 2
O18A O -0.0367(13) 0.660(2) 0.0825(16) 0.127(14) Uani 0.40(3) 1 d . U P J 1
O18 O -0.012(2) 0.743(2) 0.1023(19) 0.239(18) Uani 0.60(3) 1 d . U P J 2
O19A O -0.057(4) 0.330(4) 0.261(3) 0.18(2) Uani 0.317(19) 1 d . U P G 2
O14A O 0.225(7) 0.879(4) 0.288(4) 0.11(3) Uani 0.18(6) 1 d . U P D 2
O15A O 0.0340(18) 0.7530(19) 0.3553(18) 0.113(13) Uani 0.317(19) 1 d . U P G 2
O16A O -0.0451(16) 0.4705(19) 0.0639(16) 0.246(16) Uani 0.74(3) 1 d . U P H 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0623
0 -1 0 0.0908
0 0 1 0.0502
0 0 -1 0.0409
1 0 0 0.0058
-1 0 0 0.0110
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
O1 Gd1 O7 70.76(19) . . ?
O1 Gd1 O3 142.9(2) . . ?
O1 Gd1 N1 82.00(18) . . ?
O1 Gd1 N3 83.8(2) . . ?
O1 Gd1 N4 148.9(3) . . ?
O1 Gd1 N5 120.2(3) . . ?
O1 Gd1 N6 62.5(3) . . ?
O1 Gd1 N3A 73.8(7) . . ?
O1 Gd1 N6A 68.2(5) . . ?
O1 Gd1 N5A 132.5(7) . . ?
O1 Gd1 N4A 138.5(6) . . ?
O7 Gd1 N1 73.1(2) . . ?
O7 Gd1 N3 129.7(3) . . ?
O7 Gd1 N4 130.3(3) . . ?
O7 Gd1 N5 129.0(3) . . ?
O7 Gd1 N6 128.4(2) . . ?
O7 Gd1 N3A 129.3(5) . . ?
O7 Gd1 N6A 126.5(5) . . ?
O7 Gd1 N5A 128.8(6) . . ?
O7 Gd1 N4A 128.8(6) . . ?
O3 Gd1 O7 72.1(2) . . ?
O3 Gd1 N1 86.15(19) . . ?
O3 Gd1 N3 120.1(3) . . ?
O3 Gd1 N4 62.7(3) . . ?
O3 Gd1 N5 84.8(3) . . ?
O3 Gd1 N6 150.3(3) . . ?
O3 Gd1 N3A 132.3(7) . . ?
O3 Gd1 N6A 140.0(6) . . ?
O3 Gd1 N5A 74.5(7) . . ?
O3 Gd1 N4A 68.5(5) . . ?
N3 Gd1 N1 60.6(3) . . ?
N3 Gd1 N4 65.2(3) . . ?
N3 Gd1 N6 66.6(3) . . ?
N4 Gd1 N1 83.7(3) . . ?
N4 Gd1 N6 101.4(3) . . ?
N5 Gd1 N1 151.3(3) . . ?
N5 Gd1 N3 101.3(3) . . ?
N5 Gd1 N4 67.9(3) . . ?
N5 Gd1 N6 65.6(3) . . ?
N6 Gd1 N1 118.4(3) . . ?
N3A Gd1 N1 67.1(5) . . ?
N6A Gd1 N1 131.0(7) . . ?
N6A Gd1 N3A 67.7(8) . . ?
N6A Gd1 N4A 104.7(7) . . ?
N5A Gd1 N1 141.1(6) . . ?
N5A Gd1 N3A 101.9(8) . . ?
N5A Gd1 N6A 66.8(9) . . ?
N5A Gd1 N4A 68.8(9) . . ?
N4A Gd1 N1 72.8(7) . . ?
N4A Gd1 N3A 66.2(8) . . ?
C36 O1 Gd1 124.9(5) . . ?
Gd1 O7 H7A 127.4 . . ?
Gd1 O7 H7B 127.7 . . ?
H7A O7 H7B 104.7 . . ?
C38 O3 Gd1 125.3(6) . . ?
C26 N2 Gd1 131.2(5) . . ?
C18 N2 Gd1 112.0(5) . . ?
C18 N2 C26 116.8(6) . . ?
C9 N1 Gd1 130.8(5) . . ?
C1 N1 Gd1 113.2(5) . . ?
C1 N1 C9 116.0(7) . . ?
C9 C4 C3 117.6(8) . . ?
C5 C4 C9 121.1(7) . . ?
C5 C4 C3 121.4(7) . . ?
C14 O5 C17 115.0(9) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(7) . . ?
N2 C26 C25 120.4(6) . . ?
N2 C26 C21 122.1(7) . . ?
C25 C26 C21 117.5(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.7(7) . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.5(7) . . ?
C6 C7 H7 119.3 . . ?
C16 C11 C6 121.3(8) . . ?
C12 C11 C16 116.7(8) . . ?
C12 C11 C6 122.0(7) . . ?
C33 C28 C23 121.5(7) . . ?
C33 C28 C29 117.2(8) . . ?
C29 C28 C23 121.3(8) . . ?
C22 C21 C26 119.6(7) . . ?
C20 C21 C26 118.4(7) . . ?
C20 C21 C22 121.9(7) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 C11 122.1(9) . . ?
C15 C16 H16 119.0 . . ?
N1 C9 C4 122.8(7) . . ?
N1 C9 C8 120.4(7) . . ?
C4 C9 C8 116.8(7) . . ?
C28 C33 H33 119.1 . . ?
C32 C33 C28 121.9(8) . . ?
C32 C33 H33 119.1 . . ?
C10 N3 Gd1 105.2(8) . . ?
C46 N3 Gd1 112.6(7) . . ?
C46 N3 C10 106.8(10) . . ?
C39 N3 Gd1 113.3(9) . . ?
C39 N3 C10 110.7(9) . . ?
C39 N3 C46 107.9(13) . . ?
C25 C24 H24 119.2 . . ?
C25 C24 C23 121.5(7) . . ?
C23 C24 H24 119.2 . . ?
C7 C8 C9 121.6(7) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C7 C6 C11 120.7(7) . . ?
C5 C6 C7 117.3(8) . . ?
C5 C6 C11 122.0(7) . . ?
C31 O6 C34 117.5(9) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.1(7) . . ?
C23 C22 H22 118.9 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(7) . . ?
C2 C3 H3 120.5 . . ?
N2 C18 C19 123.8(7) . . ?
N2 C18 C27 117.9(7) . . ?
C19 C18 C27 118.3(7) . . ?
C24 C23 C28 120.2(7) . . ?
C22 C23 C28 122.0(7) . . ?
C22 C23 C24 117.8(7) . . ?
C19 C20 C21 119.2(7) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
N1 C1 C2 124.1(8) . . ?
N1 C1 C10 117.5(7) . . ?
C2 C1 C10 118.4(7) . . ?
C37 N4 Gd1 104.1(9) . . ?
C37 N4 C41 110.1(10) . . ?
C40 N4 Gd1 116.0(8) . . ?
C40 N4 C37 108.5(11) . . ?
C40 N4 C41 109.8(13) . . ?
C41 N4 Gd1 108.1(9) . . ?
O1 C36 C35 115.8(7) . . ?
O2 C36 O1 124.6(8) . . ?
O2 C36 C35 119.4(7) . . ?
C3 C2 C1 120.3(8) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.7(8) . . ?
C13 C12 H12 119.1 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.3(8) . . ?
C14 C15 H15 119.9 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
C36 C35 H35C 107.6 . . ?
C36 C35 H35D 107.6 . . ?
C36 C35 N6 108.4(8) . . ?
H35A C35 H35B 108.4 . . ?
H35C C35 H35D 107.1 . . ?
N6 C35 H35A 110.0 . . ?
N6 C35 H35B 110.0 . . ?
N6A C35 C36 118.7(18) . . ?
N6A C35 H35C 107.6 . . ?
N6A C35 H35D 107.6 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(7) . . ?
C6 C5 H5 119.1 . . ?
C33 C32 H32 119.8 . . ?
C33 C32 C31 120.3(9) . . ?
C31 C32 H32 119.8 . . ?
C27 N5 Gd1 106.1(9) . . ?
C27 N5 C43 112.1(9) . . ?
C43 N5 Gd1 112.9(9) . . ?
C42 N5 Gd1 111.2(8) . . ?
C42 N5 C27 107.7(10) . . ?
C42 N5 C43 106.9(13) . . ?
C35 N6 Gd1 102.6(8) . . ?
C45 N6 Gd1 110.2(9) . . ?
C45 N6 C35 110.9(9) . . ?
C44 N6 Gd1 115.0(8) . . ?
C44 N6 C35 108.8(10) . . ?
C44 N6 C45 109.2(12) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C31 C30 C29 120.6(8) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(8) . . ?
C30 C29 H29 119.6 . . ?
C18 C27 N5 107.8(8) . . ?
C18 C27 H27A 110.2 . . ?
C18 C27 H27B 110.2 . . ?
C18 C27 H27C 106.4 . . ?
C18 C27 H27D 106.4 . . ?
C18 C27 N5A 123.9(18) . . ?
N5 C27 H27A 110.2 . . ?
N5 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
H27C C27 H27D 106.4 . . ?
N5A C27 H27C 106.4 . . ?
N5A C27 H27D 106.4 . . ?
O3 C38 C37 115.9(8) . . ?
O4 C38 O3 124.8(10) . . ?
O4 C38 C37 119.2(8) . . ?
N4 C37 C38 108.1(9) . . ?
N4 C37 H37A 110.1 . . ?
N4 C37 H37B 110.1 . . ?
C38 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
C38 C37 H37C 107.3 . . ?
C38 C37 H37D 107.3 . . ?
H37A C37 H37B 108.4 . . ?
H37C C37 H37D 106.9 . . ?
N4A C37 C38 119.9(19) . . ?
N4A C37 H37C 107.3 . . ?
N4A C37 H37D 107.3 . . ?
O6 C31 C32 115.8(9) . . ?
O6 C31 C30 125.1(9) . . ?
C30 C31 C32 119.1(9) . . ?
O5 C14 C13 114.2(10) . . ?
C15 C14 O5 125.6(9) . . ?
C15 C14 C13 120.2(9) . . ?
N3 C10 H10A 110.0 . . ?
N3 C10 H10B 110.0 . . ?
C1 C10 N3 108.6(8) . . ?
C1 C10 H10A 110.0 . . ?
C1 C10 H10B 110.0 . . ?
C1 C10 H10C 106.0 . . ?
C1 C10 H10D 106.0 . . ?
C1 C10 N3A 125.4(17) . . ?
H10A C10 H10B 108.3 . . ?
H10C C10 H10D 106.3 . . ?
N3A C10 H10C 106.0 . . ?
N3A C10 H10D 106.0 . . ?
C12 C13 C14 119.0(9) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C34 H34A 109.5 . . ?
O6 C34 H34B 109.5 . . ?
O6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C43 H43A 109.1 . . ?
N5 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 N5 112.6(10) . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
N6 C45 H45A 109.2 . . ?
N6 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 N6 112.0(11) . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
N3 C46 H46A 109.4 . . ?
N3 C46 H46B 109.4 . . ?
C45 C46 N3 111.2(11) . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
N4 C40 H40A 109.3 . . ?
N4 C40 H40B 109.3 . . ?
N4 C40 C39 111.8(12) . . ?
H40A C40 H40B 107.9 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
N3 C39 C40 111.4(11) . . ?
N3 C39 H39A 109.3 . . ?
N3 C39 H39B 109.3 . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
N4 C41 H41A 109.1 . . ?
N4 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 N4 112.4(11) . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
N6 C44 C43 112.2(11) . . ?
N6 C44 H44A 109.2 . . ?
N6 C44 H44B 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
N5 C42 H42A 109.5 . . ?
N5 C42 H42B 109.5 . . ?
C41 C42 N5 110.9(13) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.0 . . ?
H39C C39A H39D 107.9 . . ?
C40A C39A H39C 109.1 . . ?
C40A C39A H39D 109.1 . . ?
N3A C39A H39C 109.1 . . ?
N3A C39A H39D 109.1 . . ?
N3A C39A C40A 112(3) . . ?
H43C C43A H43D 108.0 . . ?
C44A C43A H43C 109.4 . . ?
C44A C43A H43D 109.4 . . ?
N5A C43A H43C 109.4 . . ?
N5A C43A H43D 109.4 . . ?
N5A C43A C44A 111(3) . . ?
H41C C41A H41D 107.5 . . ?
C42A C41A H41C 108.5 . . ?
C42A C41A H41D 108.5 . . ?
N4A C41A H41C 108.5 . . ?
N4A C41A H41D 108.5 . . ?
N4A C41A C42A 115(3) . . ?
H45C C45A H45D 107.8 . . ?
C46A C45A H45C 109.0 . . ?
C46A C45A H45D 109.0 . . ?
N6A C45A H45C 109.0 . . ?
N6A C45A H45D 109.0 . . ?
N6A C45A C46A 113(3) . . ?
C43A C44A H44C 109.7 . . ?
C43A C44A H44D 109.7 . . ?
H44C C44A H44D 108.2 . . ?
N6A C44A C43A 110(2) . . ?
N6A C44A H44C 109.7 . . ?
N6A C44A H44D 109.7 . . ?
C39A C40A H40C 109.3 . . ?
C39A C40A H40D 109.3 . . ?
H40C C40A H40D 108.0 . . ?
N4A C40A C39A 112(2) . . ?
N4A C40A H40C 109.3 . . ?
N4A C40A H40D 109.3 . . ?
C45A C46A H46C 109.8 . . ?
C45A C46A H46D 109.8 . . ?
H46C C46A H46D 108.3 . . ?
N3A C46A C45A 109(2) . . ?
N3A C46A H46C 109.8 . . ?
N3A C46A H46D 109.8 . . ?
C41A C42A H42C 110.5 . . ?
C41A C42A H42D 110.5 . . ?
C41A C42A N5A 106(2) . . ?
H42C C42A H42D 108.6 . . ?
N5A C42A H42C 110.5 . . ?
N5A C42A H42D 110.5 . . ?
C10 N3A Gd1 106(2) . . ?
C39A N3A Gd1 114(2) . . ?
C39A N3A C10 103(2) . . ?
C46A N3A Gd1 110(2) . . ?
C46A N3A C10 111(2) . . ?
C46A N3A C39A 111(3) . . ?
C35 N6A Gd1 107(2) . . ?
C35 N6A C44A 114(2) . . ?
C45A N6A Gd1 110(2) . . ?
C45A N6A C35 104(2) . . ?
C45A N6A C44A 109(3) . . ?
C44A N6A Gd1 112(2) . . ?
C27 N5A Gd1 109(2) . . ?
C27 N5A C42A 109(2) . . ?
C43A N5A Gd1 116(2) . . ?
C43A N5A C27 99(2) . . ?
C43A N5A C42A 110(3) . . ?
C42A N5A Gd1 113(2) . . ?
C37 N4A Gd1 105(2) . . ?
C37 N4A C41A 103(2) . . ?
C41A N4A Gd1 109(2) . . ?
C40A N4A Gd1 113(2) . . ?
C40A N4A C37 117(3) . . ?
C40A N4A C41A 108(3) . . ?
F1 C47 S1 106.4(11) . . ?
F3 C47 F1 106.0(14) . . ?
F3 C47 S1 116.4(13) . . ?
F2 C47 F1 106.8(14) . . ?
F2 C47 F3 106.7(15) . . ?
F2 C47 S1 113.9(12) . . ?
O9 S1 C47 100.2(8) . . ?
O10 S1 C47 101.2(8) . . ?
O10 S1 O9 116.3(11) . . ?
O10 S1 O8A 115.1(10) . . ?
O8A S1 C47 104.1(9) . . ?
O8A S1 O9 116.4(10) . . ?
F1A C47A F3A 110.9(18) . . ?
F1A C47A S1A 110.3(14) . . ?
F3A C47A S1A 99.4(14) . . ?
F2A C47A F1A 112.5(16) . . ?
F2A C47A F3A 111.4(17) . . ?
F2A C47A S1A 111.6(15) . . ?
O8 S1A C47A 105.6(11) . . ?
O9A S1A C47A 114.4(12) . . ?
O9A S1A O8 98.9(14) . . ?
O10A S1A C47A 109.8(12) . . ?
O10A S1A O8 114.3(15) . . ?
O10A S1A O9A 113.3(15) . . ?
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
Gd1 O1 2.338(5) . ?
Gd1 O7 2.369(6) . ?
Gd1 O3 2.351(6) . ?
Gd1 N1 2.853(6) . ?
Gd1 N3 2.679(16) . ?
Gd1 N4 2.686(16) . ?
Gd1 N5 2.661(16) . ?
Gd1 N6 2.699(15) . ?
Gd1 N3A 2.66(5) . ?
Gd1 N6A 2.62(4) . ?
Gd1 N5A 2.60(5) . ?
Gd1 N4A 2.65(5) . ?
O1 C36 1.297(9) . ?
O7 H7A 0.8702 . ?
O7 H7B 0.8698 . ?
O3 C38 1.285(10) . ?
O2 C36 1.219(10) . ?
N2 C26 1.382(10) . ?
N2 C18 1.334(10) . ?
N1 C9 1.383(11) . ?
N1 C1 1.335(10) . ?
O4 C38 1.237(11) . ?
C4 C9 1.410(11) . ?
C4 C3 1.418(11) . ?
C4 C5 1.393(12) . ?
O5 C14 1.374(12) . ?
O5 C17 1.447(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(11) . ?
C25 C24 1.372(11) . ?
C26 C21 1.425(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.418(10) . ?
C19 C20 1.351(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.359(12) . ?
C7 C6 1.425(10) . ?
C11 C16 1.402(11) . ?
C11 C6 1.469(12) . ?
C11 C12 1.392(12) . ?
C28 C33 1.389(12) . ?
C28 C23 1.481(11) . ?
C28 C29 1.411(11) . ?
C21 C22 1.410(11) . ?
C21 C20 1.406(11) . ?
C16 H16 0.9500 . ?
C16 C15 1.373(13) . ?
C9 C8 1.418(11) . ?
C33 H33 0.9500 . ?
C33 C32 1.380(13) . ?
N3 C10 1.513(12) . ?
N3 C46 1.493(19) . ?
N3 C39 1.491(18) . ?
C24 H24 0.9500 . ?
C24 C23 1.416(10) . ?
C8 H8 0.9500 . ?
C6 C5 1.380(11) . ?
O6 C31 1.356(11) . ?
O6 C34 1.431(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.342(12) . ?
C18 C27 1.485(12) . ?
C20 H20 0.9500 . ?
C1 C2 1.392(11) . ?
C1 C10 1.491(12) . ?
N4 C37 1.475(13) . ?
N4 C40 1.47(2) . ?
N4 C41 1.499(17) . ?
C36 C35 1.498(12) . ?
C2 H2 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.389(13) . ?
C15 H15 0.9500 . ?
C15 C14 1.355(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 N6 1.500(12) . ?
C35 N6A 1.490(18) . ?
C5 H5 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.389(13) . ?
N5 C27 1.507(12) . ?
N5 C43 1.507(18) . ?
N5 C42 1.496(19) . ?
N6 C45 1.495(16) . ?
N6 C44 1.469(19) . ?
C30 H30 0.9500 . ?
C30 C29 1.389(12) . ?
C30 C31 1.383(14) . ?
C29 H29 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 N5A 1.497(19) . ?
C38 C37 1.517(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 N4A 1.48(2) . ?
C14 C13 1.403(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 N3A 1.509(19) . ?
C13 H13 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.489(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.490(18) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.517(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.49(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.52(4) . ?
C39A N3A 1.47(4) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.52(4) . ?
C43A N5A 1.46(5) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.52(3) . ?
C41A N4A 1.50(4) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.50(4) . ?
C45A N6A 1.47(4) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A N6A 1.51(5) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A N4A 1.47(5) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A N3A 1.45(5) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A N5A 1.54(5) . ?
C47 F1 1.331(12) . ?
C47 F3 1.324(12) . ?
C47 F2 1.319(12) . ?
C47 S1 1.82(2) . ?
S1 O9 1.457(11) . ?
S1 O10 1.432(11) . ?
S1 O8A 1.433(12) . ?
C47A F1A 1.330(13) . ?
C47A F3A 1.345(14) . ?
C47A F2A 1.319(13) . ?
C47A S1A 1.759(17) . ?
S1A O8 1.455(13) . ?
S1A O9A 1.445(13) . ?
S1A O10A 1.412(13) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O11 0.87 2.03 2.854(15) 158.4 . yes
O7 H7A O11A 0.87 1.86 2.694(16) 159.5 . yes
O7 H7B O12 0.87 2.14 2.938(10) 151.6 . yes
C29 H29 O12A 0.95 2.38 3.25(5) 151.3 4_565 yes
C34 H34C F1A 0.98 2.42 3.26(2) 142.9 4_665 yes
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
Gd1 O1 C36 O2 161.4(6) . . . . ?
Gd1 O1 C36 C35 -14.6(9) . . . . ?
Gd1 O3 C38 O4 165.9(6) . . . . ?
Gd1 O3 C38 C37 -10.7(10) . . . . ?
Gd1 N2 C26 C25 0.2(10) . . . . ?
Gd1 N2 C26 C21 -179.9(5) . . . . ?
Gd1 N2 C18 C19 -179.1(6) . . . . ?
Gd1 N2 C18 C27 3.8(9) . . . . ?
Gd1 N1 C9 C4 -175.4(5) . . . . ?
Gd1 N1 C9 C8 2.3(10) . . . . ?
Gd1 N1 C1 C2 -179.6(6) . . . . ?
Gd1 N1 C1 C10 3.0(9) . . . . ?
Gd1 N3 C10 C1 65.6(7) . . . . ?
Gd1 N3 C46 C45 41.7(12) . . . . ?
Gd1 N3 C39 C40 45.5(16) . . . . ?
Gd1 N4 C37 C38 48.5(8) . . . . ?
Gd1 N4 C40 C39 35.6(15) . . . . ?
Gd1 N4 C41 C42 48.8(14) . . . . ?
Gd1 N5 C27 C18 67.3(8) . . . . ?
Gd1 N5 C43 C44 44.6(14) . . . . ?
Gd1 N5 C42 C41 42.8(12) . . . . ?
Gd1 N6 C45 C46 47.3(13) . . . . ?
Gd1 N6 C44 C43 35.7(12) . . . . ?
O1 C36 C35 N6 -29.6(10) . . . . ?
O1 C36 C35 N6A -7.5(18) . . . . ?
O3 C38 C37 N4 -30.9(11) . . . . ?
O3 C38 C37 N4A -10(2) . . . . ?
O2 C36 C35 N6 154.2(8) . . . . ?
O2 C36 C35 N6A 176.3(16) . . . . ?
N2 C26 C21 C22 177.0(7) . . . . ?
N2 C26 C21 C20 -0.6(11) . . . . ?
N2 C18 C27 N5 -47.1(11) . . . . ?
N2 C18 C27 N5A -31(2) . . . . ?
N1 C9 C8 C7 -175.6(7) . . . . ?
N1 C1 C2 C3 -4.2(13) . . . . ?
N1 C1 C10 N3 -46.3(11) . . . . ?
N1 C1 C10 N3A -31(2) . . . . ?
O4 C38 C37 N4 152.2(9) . . . . ?
O4 C38 C37 N4A 173.0(18) . . . . ?
C4 C9 C8 C7 2.3(11) . . . . ?
C4 C3 C2 C1 1.1(12) . . . . ?
O5 C14 C13 C12 -178.2(8) . . . . ?
C25 C26 C21 C22 -3.1(10) . . . . ?
C25 C26 C21 C20 179.2(7) . . . . ?
C25 C24 C23 C28 177.3(7) . . . . ?
C25 C24 C23 C22 -0.9(11) . . . . ?
C26 N2 C18 C19 1.1(11) . . . . ?
C26 N2 C18 C27 -175.9(7) . . . . ?
C26 C25 C24 C23 -1.3(11) . . . . ?
C26 C21 C22 C23 1.0(11) . . . . ?
C26 C21 C20 C19 0.6(11) . . . . ?
C19 C18 C27 N5 135.7(9) . . . . ?
C19 C18 C27 N5A 152(2) . . . . ?
C7 C6 C5 C4 1.7(11) . . . . ?
C11 C16 C15 C14 -0.5(13) . . . . ?
C11 C6 C5 C4 -179.0(7) . . . . ?
C11 C12 C13 C14 -0.5(13) . . . . ?
C28 C33 C32 C31 -0.4(13) . . . . ?
C21 C22 C23 C28 -177.1(7) . . . . ?
C21 C22 C23 C24 1.0(11) . . . . ?
C16 C11 C6 C7 145.9(7) . . . . ?
C16 C11 C6 C5 -33.4(11) . . . . ?
C16 C11 C12 C13 -1.2(12) . . . . ?
C16 C15 C14 O5 178.7(8) . . . . ?
C16 C15 C14 C13 -1.3(14) . . . . ?
C9 N1 C1 C2 2.6(11) . . . . ?
C9 N1 C1 C10 -174.8(7) . . . . ?
C9 C4 C3 C2 3.0(12) . . . . ?
C9 C4 C5 C6 0.2(12) . . . . ?
C33 C28 C23 C24 -33.5(11) . . . . ?
C33 C28 C23 C22 144.5(8) . . . . ?
C33 C28 C29 C30 0.5(11) . . . . ?
C33 C32 C31 O6 -179.6(8) . . . . ?
C33 C32 C31 C30 0.4(14) . . . . ?
C24 C25 C26 N2 -176.8(7) . . . . ?
C24 C25 C26 C21 3.3(11) . . . . ?
C8 C7 C6 C11 179.1(7) . . . . ?
C8 C7 C6 C5 -1.7(11) . . . . ?
C6 C7 C8 C9 -0.4(12) . . . . ?
C6 C11 C16 C15 -179.9(7) . . . . ?
C6 C11 C12 C13 -179.5(8) . . . . ?
C22 C21 C20 C19 -177.0(7) . . . . ?
C3 C4 C9 N1 -4.7(11) . . . . ?
C3 C4 C9 C8 177.5(7) . . . . ?
C3 C4 C5 C6 -179.5(7) . . . . ?
C18 N2 C26 C25 179.9(7) . . . . ?
C18 N2 C26 C21 -0.2(10) . . . . ?
C18 C19 C20 C21 0.3(11) . . . . ?
C18 C27 N5A Gd1 40(2) . . . . ?
C18 C27 N5A C43A -82(3) . . . . ?
C18 C27 N5A C42A 163(2) . . . . ?
C23 C28 C33 C32 -178.9(8) . . . . ?
C23 C28 C29 C30 179.4(7) . . . . ?
C20 C19 C18 N2 -1.2(12) . . . . ?
C20 C19 C18 C27 175.8(8) . . . . ?
C20 C21 C22 C23 178.6(7) . . . . ?
C1 N1 C9 C4 1.9(11) . . . . ?
C1 N1 C9 C8 179.6(7) . . . . ?
C1 C10 N3A Gd1 39(2) . . . . ?
C1 C10 N3A C39A -82(3) . . . . ?
C1 C10 N3A C46A 159(2) . . . . ?
N4 C40 C39 N3 -54.1(19) . . . . ?
N4 C41 C42 N5 -64.3(16) . . . . ?
C36 C35 N6 Gd1 49.1(7) . . . . ?
C36 C35 N6 C45 -68.6(13) . . . . ?
C36 C35 N6 C44 171.4(9) . . . . ?
C36 C35 N6A Gd1 20.8(18) . . . . ?
C36 C35 N6A C45A -96(3) . . . . ?
C36 C35 N6A C44A 145(3) . . . . ?
C2 C1 C10 N3 136.2(9) . . . . ?
C2 C1 C10 N3A 152(2) . . . . ?
C12 C11 C16 C15 1.8(12) . . . . ?
C12 C11 C6 C7 -36.0(11) . . . . ?
C12 C11 C6 C5 144.8(8) . . . . ?
C15 C14 C13 C12 1.8(14) . . . . ?
C35 N6 C45 C46 160.3(12) . . . . ?
C35 N6 C44 C43 -78.7(13) . . . . ?
C5 C4 C9 N1 175.6(7) . . . . ?
C5 C4 C9 C8 -2.2(11) . . . . ?
C5 C4 C3 C2 -177.2(8) . . . . ?
N5 C43 C44 N6 -53.9(16) . . . . ?
N6 C45 C46 N3 -61.3(15) . . . . ?
C29 C28 C33 C32 -0.1(12) . . . . ?
C29 C28 C23 C24 147.7(7) . . . . ?
C29 C28 C23 C22 -34.2(11) . . . . ?
C29 C30 C31 O6 -180.0(9) . . . . ?
C29 C30 C31 C32 0.0(14) . . . . ?
C27 N5 C43 C44 164.3(12) . . . . ?
C27 N5 C42 C41 -73.0(14) . . . . ?
C38 C37 N4A Gd1 21(2) . . . . ?
C38 C37 N4A C41A -93(3) . . . . ?
C38 C37 N4A C40A 148(3) . . . . ?
C37 N4 C40 C39 -81.1(14) . . . . ?
C37 N4 C41 C42 162.0(13) . . . . ?
C31 C30 C29 C28 -0.5(13) . . . . ?
C10 N3 C46 C45 -73.3(13) . . . . ?
C10 N3 C39 C40 163.4(13) . . . . ?
C10 C1 C2 C3 173.2(8) . . . . ?
C17 O5 C14 C15 -3.6(14) . . . . ?
C17 O5 C14 C13 176.4(9) . . . . ?
C34 O6 C31 C32 176.9(10) . . . . ?
C34 O6 C31 C30 -3.1(15) . . . . ?
C43 N5 C27 C18 -56.4(14) . . . . ?
C43 N5 C42 C41 166.4(11) . . . . ?
C45 N6 C44 C43 160.2(11) . . . . ?
C46 N3 C10 C1 -174.4(9) . . . . ?
C46 N3 C39 C40 -80.0(16) . . . . ?
C40 N4 C37 C38 172.7(9) . . . . ?
C40 N4 C41 C42 -78.7(15) . . . . ?
C39 N3 C10 C1 -57.2(14) . . . . ?
C39 N3 C46 C45 167.6(11) . . . . ?
C41 N4 C37 C38 -67.2(14) . . . . ?
C41 N4 C40 C39 158.5(13) . . . . ?
C44 N6 C45 C46 -79.9(14) . . . . ?
C42 N5 C27 C18 -173.6(10) . . . . ?
C42 N5 C43 C44 -78.0(14) . . . . ?
C39A C40A N4A Gd1 -44(3) . . . . ?
C39A C40A N4A C37 -167(3) . . . . ?
C39A C40A N4A C41A 77(4) . . . . ?
C43A C44A N6A Gd1 -46(3) . . . . ?
C43A C44A N6A C35 -168(3) . . . . ?
C43A C44A N6A C45A 76(4) . . . . ?
C41A C42A N5A Gd1 -46(3) . . . . ?
C41A C42A N5A C27 -167(3) . . . . ?
C41A C42A N5A C43A 85(3) . . . . ?
C45A C46A N3A Gd1 -47(3) . . . . ?
C45A C46A N3A C10 -165(3) . . . . ?
C45A C46A N3A C39A 81(3) . . . . ?
C44A C43A N5A Gd1 -36(2) . . . . ?
C44A C43A N5A C27 81(3) . . . . ?
C44A C43A N5A C42A -165(2) . . . . ?
C40A C39A N3A Gd1 -37(3) . . . . ?
C40A C39A N3A C10 78(3) . . . . ?
C40A C39A N3A C46A -163(2) . . . . ?
C46A C45A N6A Gd1 -44(2) . . . . ?
C46A C45A N6A C35 70(3) . . . . ?
C46A C45A N6A C44A -168(2) . . . . ?
C42A C41A N4A Gd1 -43(3) . . . . ?
C42A C41A N4A C37 68(3) . . . . ?
C42A C41A N4A C40A -167(3) . . . . ?
N3A C39A C40A N4A 55(4) . . . . ?
N6A C45A C46A N3A 64(4) . . . . ?
N5A C43A C44A N6A 55(4) . . . . ?
N4A C41A C42A N5A 61(4) . . . . ?
F1 C47 S1 O9 49.9(12) . . . . ?
F1 C47 S1 O10 -69.7(13) . . . . ?
F1 C47 S1 O8A 170.6(12) . . . . ?
F3 C47 S1 O9 167.7(13) . . . . ?
F3 C47 S1 O10 48.1(15) . . . . ?
F3 C47 S1 O8A -71.6(14) . . . . ?
F2 C47 S1 O9 -67.5(13) . . . . ?
F2 C47 S1 O10 172.9(13) . . . . ?
F2 C47 S1 O8A 53.2(14) . . . . ?
F1A C47A S1A O8 -167.4(17) . . . . ?
F1A C47A S1A O9A 84.9(18) . . . . ?
F1A C47A S1A O10A -43.7(19) . . . . ?
F3A C47A S1A O8 -50.8(17) . . . . ?
F3A C47A S1A O9A -158.5(17) . . . . ?
F3A C47A S1A O10A 72.9(18) . . . . ?
F2A C47A S1A O8 66.8(18) . . . . ?
F2A C47A S1A O9A -40.8(19) . . . . ?
F2A C47A S1A O10A -169.5(18) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0015 0.9988 0.0009 0.0082 0.0246 0.0318
-0.0015 -0.9988 -0.0009 -0.0082 -0.0246 -0.0318
-0.0054 -0.0006 0.9994 0.0231 -0.0265 0.0145
0.0054 0.0006 -0.9994 -0.0231 0.0265 -0.0145
0.9992 -0.0018 0.0097 0.0344 0.0144 -0.0199
-0.9992 0.0018 -0.0097 -0.0344 -0.0144 0.0199
