#------------------------------------------------------------------------------
#$Date: 2023-07-07 01:54:56 +0300 (Fri, 07 Jul 2023) $
#$Revision: 285073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713409.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_7713409
loop_
_publ_author_name
'Kumar, Pawan'
'Kalita, Pankaj'
'Palacios, Maria A.'
'Kumar, Vierandra'
'Acharya, Joydev'
'Colacio, Enrique'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Synthesis, Structures and Magnetic studies of Hexanuclear Lanthanide
 Complexes: SMM behavior in DyIII analogue and MCE properties in the GdIII
 analogue
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01489D
_journal_year                    2023
_chemical_formula_moiety         'C94 H100 F12 Gd6 N16 O26, 2(N O3)'
_chemical_formula_sum            'C94 H100 F12 Gd6 N18 O32'
_chemical_formula_weight         3165.41
_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             2023-06-11
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-19 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.435(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8651(4)
_cell_length_b                   20.3306(5)
_cell_length_c                   19.4606(5)
_cell_measurement_reflns_used    19166
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.5970
_cell_measurement_theta_min      2.6180
_cell_volume                     5817.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  70.00   0.50   67.26    --    7.10  57.00-150.00   52
  2  ω     54.00  95.00   0.50   67.26    --    7.10  77.00 -60.00   82
  3  ω    -22.00  15.00   0.50   67.26    --    7.10  57.00-150.00   74
  4  ω     61.00  93.00   0.50   67.26    --    7.10  57.00 150.00   64
  5  ω     70.00  96.00   0.50   67.26    --    7.10  77.00 150.00   52
  6  ω    -75.00 -40.00   0.50   67.26    --   -7.50 -77.00  60.00   70
  7  ω    -61.00 -35.00   0.50   67.26    --   -7.50 -82.00  30.00   52
  8  ω    -13.00  28.00   0.50   67.26    --   -7.50 -77.00  60.00   82
  9  ω    -63.00  35.00   0.50   67.26    --   -7.50 -82.00-150.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0348312000
_diffrn_orient_matrix_UB_12      0.0199296000
_diffrn_orient_matrix_UB_13      0.0181810000
_diffrn_orient_matrix_UB_21      -0.0311847000
_diffrn_orient_matrix_UB_22      0.0264488000
_diffrn_orient_matrix_UB_23      -0.0003759000
_diffrn_orient_matrix_UB_31      -0.0119451000
_diffrn_orient_matrix_UB_32      -0.0110128000
_diffrn_orient_matrix_UB_33      0.0320250000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56960
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.008
_diffrn_reflns_theta_min         2.557
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       block
_exptl_crystal_F_000             3076
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.822
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         13670
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0591
_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)+(0.0675P)²+68.6475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9844
_reflns_number_total             13670
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01489d2.cif
_cod_data_source_block           aj1863
_cod_database_code               7713409
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O F Gd'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C1D-F10 \\sim C1D-F11 \\sim C1D-F12
 with sigma of 0.02
 C1A-F3 \\sim C1A-F4 \\sim C1A-F5
 with sigma of 0.02
 C1C-F7 \\sim C1C-F8 \\sim C1C-F9
 with sigma of 0.02
 F10-F11 \\sim F11-F12 \\sim F12-F10
 with sigma of 0.03
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.03
 C1B-F1 \\sim C1B-F2 \\sim C1B-F6
 with sigma of 0.02
 O13-C43 \\sim O13-C43A
 with sigma of 0.02
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.03
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
F10 \\sim F11 \\sim F12 \\sim C1D: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.002 within 1.7A
F7 \\sim F8 \\sim F9 \\sim C1C: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.002 within 1.7A
4. Rigid body (RIGU) restrains
 F3, F4, F5, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F10, F11, F12, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, F8, F9, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F6)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(2)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=FVAR(2)
 Sof(H13A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(3)
 Sof(H13)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(3)
6.a Riding coordinates:
 O13(H13), O13(H13A), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,
 H1CC), C1D(H1DA,H1DB,H1DC), C43(H43A,H43B,H43C), C43A(H43D,H43E,H43F)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7A), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C30(H30),
  C38(H38), C41(H41)
6.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.180
_oxdiff_exptl_absorpt_empirical_full_min 0.400
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 0.51188(3) 0.58909(2) 0.46797(2) 0.03155(11) Uani 1 1 d . . . . .
Gd2 Gd 0.77436(3) 0.75123(2) 0.35974(2) 0.03038(11) Uani 1 1 d . . . . .
Gd3 Gd 0.70175(3) 0.61336(2) 0.23312(2) 0.02897(11) Uani 1 1 d . . . . .
F1 F 0.8288(9) 0.4000(5) 0.3289(6) 0.098(4) Uani 0.712(10) 1 d D . P A 1
F2 F 0.9365(7) 0.4504(5) 0.2895(6) 0.095(4) Uani 0.712(10) 1 d D . P A 1
F3 F 0.8931(14) 0.9454(9) 0.5307(9) 0.105(7) Uani 0.436(12) 1 d D . P B 1
F4 F 0.8900(13) 1.0095(7) 0.4458(9) 0.090(6) Uani 0.436(12) 1 d D . P B 1
F5 F 0.9767(13) 0.9276(9) 0.4527(12) 0.122(8) Uani 0.436(12) 1 d D . P B 1
F6 F 0.8766(8) 0.3644(5) 0.2396(7) 0.098(4) Uani 0.712(10) 1 d D . P A 1
F7 F 0.5883(13) 0.9942(8) 0.3817(12) 0.167(6) Uani 0.564(12) 1 d D U P B 2
F8 F 0.5269(14) 0.9057(8) 0.3754(13) 0.169(6) Uani 0.564(12) 1 d D U P B 2
F9 F 0.5712(14) 0.9434(8) 0.2933(13) 0.169(6) Uani 0.564(12) 1 d D U P B 2
F10 F 0.5826(17) 0.4849(12) 0.0205(12) 0.092(4) Uani 0.288(10) 1 d D U P A 2
F11 F 0.6114(18) 0.3916(11) 0.0616(12) 0.092(4) Uani 0.288(10) 1 d D U P A 2
F12 F 0.7058(17) 0.4411(12) 0.0149(12) 0.092(4) Uani 0.288(10) 1 d D U P A 2
O1 O 0.3954(4) 0.6660(3) 0.4484(4) 0.0472(16) Uani 1 1 d . . . . .
O2 O 0.6513(4) 0.6293(3) 0.5239(3) 0.0333(13) Uani 1 1 d . . . . .
O3 O 0.8397(5) 0.8113(3) 0.2716(4) 0.0441(16) Uani 1 1 d . . . . .
H3 H 0.835(8) 0.850(6) 0.263(6) 0.066 Uiso 1 1 d . U . . .
O4 O 0.8075(4) 0.6453(3) 0.3266(3) 0.0315(12) Uani 1 1 d . . . . .
O5 O 0.5939(4) 0.4948(3) 0.5150(3) 0.0308(12) Uani 1 1 d . . . . .
O6 O 0.4559(4) 0.5761(3) 0.3490(3) 0.0380(14) Uani 1 1 d . . . . .
O7 O 0.8301(4) 0.6337(3) 0.1707(3) 0.0409(14) Uani 1 1 d . . . . .
H7 H 0.880737 0.614612 0.176031 0.061 Uiso 1 1 calc R U . . .
O8 O 0.6743(4) 0.7200(3) 0.2638(3) 0.0307(12) Uani 1 1 d . . . . .
O9 O 0.6740(5) 0.8423(3) 0.3500(3) 0.0435(15) Uani 1 1 d . . . . .
O10 O 0.8443(5) 0.8412(3) 0.4273(3) 0.0499(17) Uani 1 1 d . . . . .
O11 O 0.6608(5) 0.5363(3) 0.1395(3) 0.0450(15) Uani 1 1 d . . . . .
O12 O 0.7844(4) 0.5158(3) 0.2587(3) 0.0335(13) Uani 1 1 d . . . . .
O13 O 0.4826(6) 0.6181(4) 0.5831(4) 0.060(2) Uani 1 1 d D . . . .
H13 H 0.423590 0.618047 0.579596 0.090 Uiso 0.61(3) 1 d R U P C 1
H13A H 0.515990 0.589037 0.607816 0.090 Uiso 0.39(3) 1 d R U P C 2
N1 N 0.5710(5) 0.6936(3) 0.4198(4) 0.0327(15) Uani 1 1 d . . . . .
N2 N 0.6661(4) 0.7034(3) 0.4358(3) 0.0285(14) Uani 1 1 d . . . . .
N3 N 0.8488(5) 0.7010(4) 0.4733(4) 0.0354(16) Uani 1 1 d . . . . .
N4 N 0.9508(5) 0.7350(4) 0.3703(4) 0.0415(18) Uani 1 1 d . . . . .
N5 N 0.6229(4) 0.5529(3) 0.3879(3) 0.0287(14) Uani 1 1 d . . . . .
N6 N 0.5996(5) 0.5732(3) 0.3177(3) 0.0288(14) Uani 1 1 d . . . . .
N7 N 0.5324(5) 0.6244(3) 0.1930(4) 0.0348(16) Uani 1 1 d . . . . .
N8 N 0.6595(5) 0.6831(4) 0.1205(3) 0.0358(16) Uani 1 1 d . . . . .
C1 C 0.3688(6) 0.7006(5) 0.3909(6) 0.049(2) Uani 1 1 d . . . . .
C1A C 0.8994(11) 0.9467(6) 0.4658(7) 0.090(4) Uani 1 1 d D . . . .
H1AA H 0.887772 0.956244 0.513068 0.135 Uiso 0.564(12) 1 d R U P B 2
H1AB H 0.899582 0.987884 0.439618 0.135 Uiso 0.564(12) 1 d R U P B 2
H1AC H 0.958632 0.925054 0.467768 0.135 Uiso 0.564(12) 1 d R U P B 2
C1B C 0.8610(8) 0.4165(5) 0.2721(6) 0.066(4) Uani 1 1 d D . . . .
H1BA H 0.859560 0.373103 0.250051 0.100 Uiso 0.288(10) 1 d R U P A 2
H1BB H 0.845620 0.412043 0.319171 0.100 Uiso 0.288(10) 1 d R U P A 2
H1BC H 0.922010 0.435363 0.274481 0.100 Uiso 0.288(10) 1 d R U P A 2
C1C C 0.5900(15) 0.9378(8) 0.3566(12) 0.168(6) Uani 1 1 d D U . . .
H1CA H 0.581486 0.954128 0.308717 0.252 Uiso 0.436(12) 1 d R U P B 1
H1CB H 0.592286 0.975108 0.388767 0.252 Uiso 0.436(12) 1 d R U P B 1
H1CC H 0.539136 0.909018 0.363277 0.252 Uiso 0.436(12) 1 d R U P B 1
C1D C 0.6437(11) 0.4509(7) 0.0559(6) 0.092(4) Uani 1 1 d D U . . .
H1DA H 0.586986 0.474034 0.038882 0.137 Uiso 0.712(10) 1 d R U P A 1
H1DB H 0.630646 0.404224 0.062652 0.137 Uiso 0.712(10) 1 d R U P A 1
H1DC H 0.685916 0.455074 0.021962 0.137 Uiso 0.712(10) 1 d R U P A 1
C2 C 0.2758(7) 0.7043(6) 0.3619(7) 0.060(3) Uani 1 1 d . . . . .
H2 H 0.231951 0.682083 0.384299 0.072 Uiso 1 1 calc R U . . .
C3 C 0.2473(7) 0.7394(6) 0.3015(7) 0.064(3) Uani 1 1 d . . . . .
H3A H 0.185013 0.738483 0.281522 0.077 Uiso 1 1 calc R U . . .
C4 C 0.3083(8) 0.7755(6) 0.2705(7) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.288398 0.800963 0.230185 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3977(7) 0.7741(5) 0.2983(6) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.439203 0.800808 0.278007 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4318(6) 0.7345(4) 0.3562(6) 0.044(2) Uani 1 1 d . . . . .
C7 C 0.5275(6) 0.7360(4) 0.3794(5) 0.038(2) Uani 1 1 d . . . . .
H7A H 0.561260 0.771155 0.363622 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6978(6) 0.6660(4) 0.4901(4) 0.0327(18) Uani 1 1 d . . . . .
C9 C 0.7983(6) 0.6666(4) 0.5127(4) 0.0337(18) Uani 1 1 d . . . . .
C10 C 0.8350(7) 0.6315(5) 0.5702(5) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.797186 0.608412 0.597328 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9292(7) 0.6307(5) 0.5878(5) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.956916 0.607031 0.627456 0.058 Uiso 1 1 calc R U . . .
C12 C 0.9806(6) 0.6640(5) 0.5477(5) 0.046(2) Uani 1 1 d . . . . .
H12 H 1.045052 0.663321 0.558524 0.055 Uiso 1 1 calc R U . . .
C13 C 0.9389(6) 0.6991(5) 0.4908(4) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.9915(6) 0.7375(6) 0.4447(5) 0.049(2) Uani 1 1 d . . . . .
H14A H 0.994949 0.783978 0.460080 0.059 Uiso 1 1 calc R U . . .
H14B H 1.054285 0.720130 0.449545 0.059 Uiso 1 1 calc R U . . .
C15 C 0.9904(6) 0.7892(5) 0.3333(5) 0.049(2) Uani 1 1 d . . . . .
H15A H 1.053267 0.777530 0.326691 0.059 Uiso 1 1 calc R U . . .
H15B H 0.993043 0.829759 0.361604 0.059 Uiso 1 1 calc R U . . .
C16 C 0.9337(7) 0.8015(6) 0.2632(6) 0.052(3) Uani 1 1 d . . . . .
H16A H 0.956711 0.840896 0.241509 0.063 Uiso 1 1 calc R U . . .
H16B H 0.938663 0.763414 0.232307 0.063 Uiso 1 1 calc R U . . .
C17 C 0.9671(6) 0.6702(5) 0.3391(5) 0.045(2) Uani 1 1 d . . . . .
H17A H 1.027323 0.653453 0.360515 0.054 Uiso 1 1 calc R U . . .
H17B H 0.968735 0.676073 0.288841 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8950(6) 0.6196(5) 0.3489(5) 0.041(2) Uani 1 1 d . . . . .
H18A H 0.904341 0.579541 0.321949 0.049 Uiso 1 1 calc R U . . .
H18B H 0.900565 0.607287 0.398582 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6842(6) 0.4860(4) 0.5238(4) 0.0329(18) Uani 1 1 d . . . . .
C20 C 0.7304(6) 0.4629(4) 0.5874(4) 0.0370(19) Uani 1 1 d . . . . .
H20 H 0.697278 0.454459 0.624646 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8228(6) 0.4523(5) 0.5967(5) 0.042(2) Uani 1 1 d . . . . .
H21 H 0.852332 0.437967 0.640732 0.051 Uiso 1 1 calc R U . . .
C22 C 0.8742(6) 0.4620(5) 0.5433(5) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.937673 0.453307 0.550091 0.048 Uiso 1 1 calc R U . . .
C23 C 0.8317(6) 0.4843(4) 0.4813(4) 0.0340(18) Uani 1 1 d . . . . .
H23 H 0.866193 0.490553 0.444404 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7360(6) 0.4987(4) 0.4695(4) 0.0330(18) Uani 1 1 d . . . . .
C25 C 0.7001(6) 0.5238(4) 0.4019(4) 0.0320(17) Uani 1 1 d . . . . .
H25 H 0.735616 0.518429 0.365444 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5103(5) 0.5846(4) 0.3060(4) 0.0297(17) Uani 1 1 d . . . . .
C27 C 0.4735(6) 0.6092(4) 0.2358(4) 0.0347(18) Uani 1 1 d . . . . .
C28 C 0.3805(6) 0.6195(5) 0.2182(5) 0.046(2) Uani 1 1 d . . . . .
H28 H 0.339775 0.608203 0.249657 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3485(7) 0.6465(6) 0.1539(6) 0.058(3) Uani 1 1 d . . . . .
H29 H 0.285250 0.653901 0.140291 0.070 Uiso 1 1 calc R U . . .
C30 C 0.4099(8) 0.6624(6) 0.1104(5) 0.054(3) Uani 1 1 d . . . . .
H30 H 0.389415 0.681554 0.066362 0.065 Uiso 1 1 calc R U . . .
C31 C 0.5022(6) 0.6506(5) 0.1307(5) 0.041(2) Uani 1 1 d . . . . .
C32 C 0.5705(7) 0.6645(5) 0.0836(4) 0.044(2) Uani 1 1 d . . . . .
H32A H 0.577453 0.624874 0.055247 0.053 Uiso 1 1 calc R U . . .
H32B H 0.547455 0.700480 0.051481 0.053 Uiso 1 1 calc R U . . .
C33 C 0.7281(7) 0.6727(5) 0.0745(5) 0.043(2) Uani 1 1 d . . . . .
H33A H 0.720061 0.706450 0.037404 0.052 Uiso 1 1 calc R U . . .
H33B H 0.718043 0.629102 0.052017 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8230(7) 0.6760(5) 0.1111(5) 0.046(2) Uani 1 1 d . . . . .
H34A H 0.865959 0.661514 0.079778 0.055 Uiso 1 1 calc R U . . .
H34B H 0.838367 0.721742 0.125842 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6615(7) 0.7534(4) 0.1449(5) 0.042(2) Uani 1 1 d . . . . .
H35A H 0.624714 0.780643 0.109063 0.051 Uiso 1 1 calc R U . . .
H35B H 0.724864 0.769681 0.150343 0.051 Uiso 1 1 calc R U . . .
C36 C 0.6253(6) 0.7612(4) 0.2127(4) 0.0352(19) Uani 1 1 d . . . . .
H36A H 0.631338 0.807606 0.228061 0.042 Uiso 1 1 calc R U . . .
H36B H 0.559994 0.749379 0.206495 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6714(9) 0.9012(5) 0.3705(6) 0.060(3) Uani 1 1 d . . . . .
C38 C 0.7476(10) 0.9336(6) 0.4081(8) 0.071(4) Uani 1 1 d . . . . .
H38 H 0.743083 0.979224 0.417636 0.085 Uiso 1 1 calc R U . . .
C39 C 0.8265(10) 0.9022(6) 0.4307(7) 0.068(4) Uani 1 1 d . . . . .
C40 C 0.6864(8) 0.4808(5) 0.1249(5) 0.051(3) Uani 1 1 d . . . . .
C41 C 0.7478(9) 0.4414(5) 0.1657(6) 0.066(4) Uani 1 1 d . . . . .
H41 H 0.759751 0.398667 0.149397 0.080 Uiso 1 1 calc R U . . .
C42 C 0.7928(7) 0.4615(5) 0.2295(5) 0.045(2) Uani 1 1 d . . . . .
C43 C 0.5095(15) 0.5928(8) 0.6453(9) 0.061(6) Uani 0.61(3) 1 d D . P C 1
H43A H 0.462903 0.562805 0.657855 0.091 Uiso 0.61(3) 1 d R U P C 1
H43B H 0.519733 0.628325 0.679595 0.091 Uiso 0.61(3) 1 d R U P C 1
H43C H 0.566323 0.568515 0.644535 0.091 Uiso 0.61(3) 1 d R U P C 1
C43A C 0.420(2) 0.628(2) 0.6239(16) 0.076(12) Uani 0.39(3) 1 d D . P C 2
H43D H 0.380029 0.664215 0.605377 0.114 Uiso 0.39(3) 1 d R U P C 2
H43E H 0.384589 0.588205 0.626967 0.114 Uiso 0.39(3) 1 d R U P C 2
H43F H 0.451149 0.640165 0.670287 0.114 Uiso 0.39(3) 1 d R U P C 2
O14 O 0.7876(9) 0.9283(5) 0.2299(6) 0.104(4) Uani 1 1 d . . . . .
O15 O 0.7970(9) 1.0309(7) 0.2613(6) 0.116(4) Uani 1 1 d . . . . .
O16 O 0.9120(10) 0.9638(8) 0.2846(10) 0.158(7) Uani 1 1 d . . . . .
N9 N 0.8355(11) 0.9742(8) 0.2579(7) 0.093(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
O1 Gd1 Gd1 125.64(16) . 3_666 ?
O1 Gd1 O2 115.4(2) . . ?
O1 Gd1 O5 158.8(2) . . ?
O1 Gd1 O5 90.7(2) . 3_666 ?
O1 Gd1 O6 76.6(2) . . ?
O1 Gd1 O13 75.9(3) . . ?
O1 Gd1 N1 70.5(2) . . ?
O1 Gd1 N5 129.1(2) . . ?
O2 Gd1 Gd1 107.07(14) . 3_666 ?
O2 Gd1 O5 138.12(18) . 3_666 ?
O2 Gd1 O5 74.56(19) . . ?
O2 Gd1 O6 131.03(19) . . ?
O2 Gd1 O13 75.6(2) . . ?
O2 Gd1 N1 63.1(2) . . ?
O2 Gd1 N5 77.0(2) . . ?
O5 Gd1 Gd1 35.64(13) . 3_666 ?
O5 Gd1 Gd1 35.76(13) 3_666 3_666 ?
O5 Gd1 O5 71.4(2) 3_666 . ?
O5 Gd1 O13 80.4(2) 3_666 . ?
O5 Gd1 O13 89.5(2) . . ?
O5 Gd1 N1 158.0(2) 3_666 . ?
O5 Gd1 N1 129.2(2) . . ?
O5 Gd1 N5 112.4(2) 3_666 . ?
O5 Gd1 N5 70.16(19) . . ?
O6 Gd1 Gd1 100.12(15) . 3_666 ?
O6 Gd1 O5 84.86(19) . 3_666 ?
O6 Gd1 O5 112.0(2) . . ?
O6 Gd1 O13 148.4(3) . . ?
O6 Gd1 N1 79.8(2) . . ?
O6 Gd1 N5 62.1(2) . . ?
O13 Gd1 Gd1 83.83(19) . 3_666 ?
O13 Gd1 N1 104.9(2) . . ?
O13 Gd1 N5 149.4(3) . . ?
N1 Gd1 Gd1 163.64(16) . 3_666 ?
N1 Gd1 N5 73.9(2) . . ?
N5 Gd1 Gd1 91.43(14) . 3_666 ?
O3 Gd2 N2 164.2(2) . . ?
O3 Gd2 N3 130.6(2) . . ?
O3 Gd2 N4 67.6(2) . . ?
O4 Gd2 O3 98.5(2) . . ?
O4 Gd2 O9 149.3(2) . . ?
O4 Gd2 O10 140.1(2) . . ?
O4 Gd2 N2 89.1(2) . . ?
O4 Gd2 N3 77.6(2) . . ?
O4 Gd2 N4 69.8(2) . . ?
O8 Gd2 O3 81.0(2) . . ?
O8 Gd2 O4 69.92(19) . . ?
O8 Gd2 O9 79.9(2) . . ?
O8 Gd2 O10 146.3(2) . . ?
O8 Gd2 N2 88.7(2) . . ?
O8 Gd2 N3 138.1(2) . . ?
O8 Gd2 N4 123.3(2) . . ?
O9 Gd2 O3 82.1(2) . . ?
O9 Gd2 O10 70.5(2) . . ?
O9 Gd2 N2 84.3(2) . . ?
O9 Gd2 N3 125.0(2) . . ?
O9 Gd2 N4 135.8(2) . . ?
O10 Gd2 O3 79.4(2) . . ?
O10 Gd2 N2 103.5(2) . . ?
O10 Gd2 N3 74.4(2) . . ?
O10 Gd2 N4 72.8(3) . . ?
N2 Gd2 N3 64.5(2) . . ?
N2 Gd2 N4 128.3(2) . . ?
N3 Gd2 N4 65.0(2) . . ?
O4 Gd3 O7 81.6(2) . . ?
O4 Gd3 O11 147.4(2) . . ?
O4 Gd3 O12 78.30(19) . . ?
O4 Gd3 N6 89.0(2) . . ?
O4 Gd3 N7 138.3(2) . . ?
O4 Gd3 N8 124.0(2) . . ?
O7 Gd3 N6 164.6(2) . . ?
O7 Gd3 N7 130.2(2) . . ?
O7 Gd3 N8 66.4(2) . . ?
O8 Gd3 O4 69.97(19) . . ?
O8 Gd3 O7 98.7(2) . . ?
O8 Gd3 O11 140.7(2) . . ?
O8 Gd3 O12 148.04(19) . . ?
O8 Gd3 N6 89.4(2) . . ?
O8 Gd3 N7 77.9(2) . . ?
O8 Gd3 N8 71.1(2) . . ?
O11 Gd3 O7 82.1(2) . . ?
O11 Gd3 N6 99.9(2) . . ?
O11 Gd3 N7 72.3(2) . . ?
O11 Gd3 N8 73.5(2) . . ?
O12 Gd3 O7 80.0(2) . . ?
O12 Gd3 O11 71.2(2) . . ?
O12 Gd3 N6 86.3(2) . . ?
O12 Gd3 N7 127.2(2) . . ?
O12 Gd3 N8 133.7(2) . . ?
N6 Gd3 N7 64.2(2) . . ?
N6 Gd3 N8 128.9(2) . . ?
N7 Gd3 N8 65.6(2) . . ?
C1 O1 Gd1 128.0(6) . . ?
C8 O2 Gd1 118.5(5) . . ?
Gd2 O3 H3 127(9) . . ?
C16 O3 Gd2 120.3(6) . . ?
C16 O3 H3 100(9) . . ?
Gd3 O4 Gd2 109.4(2) . . ?
C18 O4 Gd2 118.8(5) . . ?
C18 O4 Gd3 128.9(5) . . ?
Gd1 O5 Gd1 108.6(2) 3_666 . ?
C19 O5 Gd1 123.9(5) . 3_666 ?
C19 O5 Gd1 127.1(5) . . ?
C26 O6 Gd1 117.9(5) . . ?
Gd3 O7 H7 127.8 . . ?
C34 O7 Gd3 122.3(5) . . ?
C34 O7 H7 109.5 . . ?
Gd2 O8 Gd3 110.6(2) . . ?
C36 O8 Gd2 127.7(5) . . ?
C36 O8 Gd3 117.8(5) . . ?
C37 O9 Gd2 139.8(8) . . ?
C39 O10 Gd2 134.0(8) . . ?
C40 O11 Gd3 135.5(7) . . ?
C42 O12 Gd3 137.0(6) . . ?
Gd1 O13 H13 104.1 . . ?
Gd1 O13 H13A 100.4 . . ?
C43 O13 Gd1 133.0(10) . . ?
C43 O13 H13 103.7 . . ?
C43A O13 Gd1 146.4(16) . . ?
C43A O13 H13A 99.6 . . ?
N2 N1 Gd1 115.2(4) . . ?
C7 N1 Gd1 128.5(6) . . ?
C7 N1 N2 116.1(7) . . ?
N1 N2 Gd2 128.6(5) . . ?
C8 N2 Gd2 120.1(5) . . ?
C8 N2 N1 108.7(6) . . ?
C9 N3 Gd2 119.8(5) . . ?
C13 N3 Gd2 121.8(6) . . ?
C13 N3 C9 117.6(8) . . ?
C14 N4 Gd2 109.4(6) . . ?
C15 N4 Gd2 109.4(6) . . ?
C15 N4 C14 108.2(7) . . ?
C17 N4 Gd2 107.6(5) . . ?
C17 N4 C14 111.2(8) . . ?
C17 N4 C15 111.1(8) . . ?
N6 N5 Gd1 114.7(5) . . ?
C25 N5 Gd1 130.1(5) . . ?
C25 N5 N6 115.0(7) . . ?
N5 N6 Gd3 129.3(5) . . ?
C26 N6 Gd3 120.6(5) . . ?
C26 N6 N5 108.2(6) . . ?
C27 N7 Gd3 120.1(5) . . ?
C27 N7 C31 119.7(8) . . ?
C31 N7 Gd3 120.0(6) . . ?
C32 N8 Gd3 111.2(5) . . ?
C32 N8 C33 108.9(7) . . ?
C32 N8 C35 112.1(7) . . ?
C33 N8 Gd3 109.3(5) . . ?
C33 N8 C35 110.2(7) . . ?
C35 N8 Gd3 105.1(5) . . ?
O1 C1 C2 121.0(9) . . ?
O1 C1 C6 121.6(8) . . ?
C6 C1 C2 117.5(9) . . ?
F3 C1A F4 106.7(13) . . ?
F3 C1A C39 106.5(13) . . ?
F4 C1A C39 114.0(14) . . ?
F5 C1A F3 112.9(16) . . ?
F5 C1A F4 107.0(14) . . ?
F5 C1A C39 109.8(14) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C39 C1A H1AA 109.4 . . ?
C39 C1A H1AB 109.7 . . ?
C39 C1A H1AC 109.4 . . ?
F1 C1B F2 108.7(11) . . ?
F1 C1B C42 108.5(10) . . ?
F2 C1B C42 107.4(10) . . ?
F6 C1B F1 108.8(11) . . ?
F6 C1B F2 110.7(11) . . ?
F6 C1B C42 112.7(10) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.4 . . ?
H1BB C1B H1BC 109.5 . . ?
C42 C1B H1BA 109.5 . . ?
C42 C1B H1BB 109.7 . . ?
C42 C1B H1BC 109.2 . . ?
F7 C1C C37 118.4(19) . . ?
F8 C1C F7 108.0(18) . . ?
F8 C1C C37 109.2(17) . . ?
F9 C1C F7 107.1(18) . . ?
F9 C1C F8 106(2) . . ?
F9 C1C C37 107.6(19) . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C37 C1C H1CA 110.3 . . ?
C37 C1C H1CB 109.7 . . ?
C37 C1C H1CC 108.4 . . ?
F10 C1D F11 107.9(16) . . ?
F10 C1D F12 105.2(15) . . ?
F10 C1D C40 115.8(16) . . ?
F11 C1D F12 102.1(15) . . ?
F11 C1D C40 113.9(15) . . ?
F12 C1D C40 110.7(15) . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C40 C1D H1DA 109.4 . . ?
C40 C1D H1DB 109.5 . . ?
C40 C1D H1DC 109.5 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(10) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 C2 120.5(10) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(10) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.9(10) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 118.2(9) . . ?
C1 C6 C7 124.0(9) . . ?
C5 C6 C7 117.5(9) . . ?
N1 C7 C6 124.8(8) . . ?
N1 C7 H7A 117.6 . . ?
C6 C7 H7A 117.6 . . ?
O2 C8 N2 126.4(8) . . ?
O2 C8 C9 116.8(7) . . ?
N2 C8 C9 116.8(7) . . ?
N3 C9 C8 117.0(7) . . ?
N3 C9 C10 123.2(8) . . ?
C10 C9 C8 119.8(8) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.2(9) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(9) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(9) . . ?
C13 C12 H12 120.2 . . ?
N3 C13 C12 122.2(9) . . ?
N3 C13 C14 115.3(8) . . ?
C12 C13 C14 122.5(9) . . ?
N4 C14 C13 113.2(8) . . ?
N4 C14 H14A 108.9 . . ?
N4 C14 H14B 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 C16 110.5(8) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
O3 C16 C15 110.0(8) . . ?
O3 C16 H16A 109.7 . . ?
O3 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 H17A 109.0 . . ?
N4 C17 H17B 109.0 . . ?
N4 C17 C18 112.9(7) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
O4 C18 C17 110.3(7) . . ?
O4 C18 H18A 109.6 . . ?
O4 C18 H18B 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
O5 C19 C20 120.6(7) . . ?
O5 C19 C24 121.5(7) . . ?
C20 C19 C24 117.9(8) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(8) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(8) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.5(8) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.1(8) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C23 118.4(7) . . ?
C19 C24 C25 125.3(8) . . ?
C23 C24 C25 116.3(8) . . ?
N5 C25 C24 123.8(8) . . ?
N5 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
O6 C26 N6 125.7(7) . . ?
O6 C26 C27 118.2(7) . . ?
N6 C26 C27 116.1(7) . . ?
N7 C27 C26 117.9(7) . . ?
N7 C27 C28 122.2(8) . . ?
C28 C27 C26 119.8(8) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.7(9) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(10) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(9) . . ?
C31 C30 H30 119.9 . . ?
N7 C31 C30 120.7(9) . . ?
N7 C31 C32 117.6(8) . . ?
C30 C31 C32 121.6(8) . . ?
N8 C32 C31 113.3(7) . . ?
N8 C32 H32A 108.9 . . ?
N8 C32 H32B 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N8 C33 H33A 108.9 . . ?
N8 C33 H33B 108.9 . . ?
N8 C33 C34 113.4(8) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
O7 C34 C33 108.2(8) . . ?
O7 C34 H34A 110.1 . . ?
O7 C34 H34B 110.1 . . ?
C33 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
N8 C35 H35A 109.1 . . ?
N8 C35 H35B 109.1 . . ?
N8 C35 C36 112.6(7) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
O8 C36 C35 109.9(7) . . ?
O8 C36 H36A 109.7 . . ?
O8 C36 H36B 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O9 C37 C1C 120.3(12) . . ?
O9 C37 C38 122.9(12) . . ?
C1C C37 C38 116.8(11) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.5(11) . . ?
C39 C38 H38 118.7 . . ?
O10 C39 C1A 118.1(13) . . ?
O10 C39 C38 128.5(11) . . ?
C38 C39 C1A 113.4(11) . . ?
O11 C40 C1D 117.6(10) . . ?
O11 C40 C41 126.8(9) . . ?
C41 C40 C1D 115.5(10) . . ?
C40 C41 H41 118.7 . . ?
C40 C41 C42 122.5(10) . . ?
C42 C41 H41 118.7 . . ?
O12 C42 C1B 112.7(8) . . ?
O12 C42 C41 126.8(9) . . ?
C41 C42 C1B 120.5(9) . . ?
O13 C43 H43A 109.9 . . ?
O13 C43 H43B 109.4 . . ?
O13 C43 H43C 109.1 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O13 C43A H43D 109.9 . . ?
O13 C43A H43E 109.9 . . ?
O13 C43A H43F 108.6 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.4 . . ?
O14 N9 O15 117.5(15) . . ?
O16 N9 O14 120.0(17) . . ?
O16 N9 O15 122.3(16) . . ?
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 Gd1 3.8638(8) 3_666 ?
Gd1 O1 2.322(6) . ?
Gd1 O2 2.342(6) . ?
Gd1 O5 2.376(5) 3_666 ?
Gd1 O5 2.382(5) . ?
Gd1 O6 2.358(6) . ?
Gd1 O13 2.417(7) . ?
Gd1 N1 2.531(7) . ?
Gd1 N5 2.540(7) . ?
Gd2 O3 2.423(6) . ?
Gd2 O4 2.322(6) . ?
Gd2 O8 2.299(5) . ?
Gd2 O9 2.367(6) . ?
Gd2 O10 2.398(6) . ?
Gd2 N2 2.535(6) . ?
Gd2 N3 2.537(7) . ?
Gd2 N4 2.621(7) . ?
Gd3 O4 2.315(5) . ?
Gd3 O7 2.442(6) . ?
Gd3 O8 2.302(6) . ?
Gd3 O11 2.413(6) . ?
Gd3 O12 2.348(6) . ?
Gd3 N6 2.533(7) . ?
Gd3 N7 2.534(7) . ?
Gd3 N8 2.608(7) . ?
F1 C1B 1.311(12) . ?
F2 C1B 1.319(12) . ?
F3 C1A 1.281(16) . ?
F4 C1A 1.335(15) . ?
F5 C1A 1.274(16) . ?
F6 C1B 1.273(11) . ?
F7 C1C 1.248(17) . ?
F8 C1C 1.242(18) . ?
F9 C1C 1.228(18) . ?
F10 C1D 1.26(2) . ?
F11 C1D 1.31(2) . ?
F12 C1D 1.32(2) . ?
O1 C1 1.333(12) . ?
O2 C8 1.265(10) . ?
O3 H3 0.80(13) . ?
O3 C16 1.444(12) . ?
O4 C18 1.411(10) . ?
O5 C19 1.339(10) . ?
O6 C26 1.258(10) . ?
O7 H7 0.8400 . ?
O7 C34 1.435(10) . ?
O8 C36 1.416(10) . ?
O9 C37 1.266(12) . ?
O10 C39 1.272(15) . ?
O11 C40 1.237(12) . ?
O12 C42 1.254(11) . ?
O13 H13 0.8698 . ?
O13 H13A 0.8701 . ?
O13 C43 1.322(17) . ?
O13 C43A 1.32(2) . ?
N1 N2 1.416(9) . ?
N1 C7 1.278(11) . ?
N2 C8 1.330(10) . ?
N3 C9 1.345(11) . ?
N3 C13 1.333(11) . ?
N4 C14 1.485(12) . ?
N4 C15 1.485(12) . ?
N4 C17 1.484(13) . ?
N5 N6 1.419(9) . ?
N5 C25 1.285(10) . ?
N6 C26 1.334(10) . ?
N7 C27 1.330(11) . ?
N7 C31 1.340(11) . ?
N8 C32 1.459(12) . ?
N8 C33 1.469(11) . ?
N8 C35 1.504(11) . ?
C1 C2 1.416(13) . ?
C1 C6 1.411(14) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9801 . ?
C1A H1AC 0.9800 . ?
C1A C39 1.498(17) . ?
C1B H1BA 0.9802 . ?
C1B H1BB 0.9798 . ?
C1B H1BC 0.9799 . ?
C1B C42 1.519(15) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9799 . ?
C1C H1CC 0.9800 . ?
C1C C37 1.41(2) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9802 . ?
C1D H1DC 0.9800 . ?
C1D C40 1.525(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(16) . ?
C3 H3A 0.9500 . ?
C3 C4 1.374(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.416(14) . ?
C6 C7 1.429(13) . ?
C7 H7A 0.9500 . ?
C8 C9 1.494(12) . ?
C9 C10 1.371(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.352(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(13) . ?
C13 C14 1.494(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.515(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.517(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.404(12) . ?
C19 C24 1.420(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.355(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.437(12) . ?
C24 C25 1.439(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.481(11) . ?
C27 C28 1.390(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(14) . ?
C31 C32 1.492(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.486(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.506(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.418(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.352(19) . ?
C40 C41 1.375(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9805 . ?
C43 H43C 0.9802 . ?
C43A H43D 0.9797 . ?
C43A H43E 0.9802 . ?
C43A H43F 0.9800 . ?
O14 N9 1.251(16) . ?
O15 N9 1.292(17) . ?
O16 N9 1.198(17) . ?
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 C1 C2 131.1(9) . . . . ?
Gd1 O1 C1 C6 -48.3(14) . . . . ?
Gd1 O2 C8 N2 25.3(11) . . . . ?
Gd1 O2 C8 C9 -153.7(5) . . . . ?
Gd1 O5 C19 C20 -56.2(10) 3_666 . . . ?
Gd1 O5 C19 C20 131.7(7) . . . . ?
Gd1 O5 C19 C24 -49.1(10) . . . . ?
Gd1 O5 C19 C24 123.0(7) 3_666 . . . ?
Gd1 O6 C26 N6 30.1(10) . . . . ?
Gd1 O6 C26 C27 -150.2(6) . . . . ?
Gd1 N1 N2 Gd2 142.0(4) . . . . ?
Gd1 N1 N2 C8 -19.5(7) . . . . ?
Gd1 N1 C7 C6 4.3(14) . . . . ?
Gd1 N5 N6 Gd3 141.0(4) . . . . ?
Gd1 N5 N6 C26 -22.9(7) . . . . ?
Gd1 N5 C25 C24 6.9(12) . . . . ?
Gd2 O3 C16 C15 -34.9(11) . . . . ?
Gd2 O4 C18 C17 -45.3(9) . . . . ?
Gd2 O8 C36 C35 110.5(7) . . . . ?
Gd2 O9 C37 C1C -173.8(12) . . . . ?
Gd2 O9 C37 C38 6.0(19) . . . . ?
Gd2 O10 C39 C1A -164.1(8) . . . . ?
Gd2 O10 C39 C38 18(2) . . . . ?
Gd2 N2 C8 O2 -165.5(6) . . . . ?
Gd2 N2 C8 C9 13.4(9) . . . . ?
Gd2 N3 C9 C8 -6.1(10) . . . . ?
Gd2 N3 C9 C10 171.9(7) . . . . ?
Gd2 N3 C13 C12 -170.9(7) . . . . ?
Gd2 N3 C13 C14 9.1(11) . . . . ?
Gd2 N4 C14 C13 44.1(10) . . . . ?
Gd2 N4 C15 C16 -44.8(10) . . . . ?
Gd2 N4 C17 C18 -32.7(9) . . . . ?
Gd3 O4 C18 C17 112.9(7) . . . . ?
Gd3 O7 C34 C33 -30.6(10) . . . . ?
Gd3 O8 C36 C35 -45.2(8) . . . . ?
Gd3 O11 C40 C1D -176.6(8) . . . . ?
Gd3 O11 C40 C41 6.0(19) . . . . ?
Gd3 O12 C42 C1B 178.3(6) . . . . ?
Gd3 O12 C42 C41 -1.5(18) . . . . ?
Gd3 N6 C26 O6 -168.4(6) . . . . ?
Gd3 N6 C26 C27 11.9(9) . . . . ?
Gd3 N7 C27 C26 -1.3(10) . . . . ?
Gd3 N7 C27 C28 174.6(7) . . . . ?
Gd3 N7 C31 C30 -174.2(7) . . . . ?
Gd3 N7 C31 C32 7.6(11) . . . . ?
Gd3 N8 C32 C31 39.4(9) . . . . ?
Gd3 N8 C33 C34 -45.7(9) . . . . ?
Gd3 N8 C35 C36 -37.6(9) . . . . ?
F1 C1B C42 O12 66.3(12) . . . . ?
F1 C1B C42 C41 -113.9(13) . . . . ?
F2 C1B C42 O12 -51.0(13) . . . . ?
F2 C1B C42 C41 128.8(12) . . . . ?
F3 C1A C39 O10 -86.2(16) . . . . ?
F3 C1A C39 C38 92.2(16) . . . . ?
F4 C1A C39 O10 156.4(13) . . . . ?
F4 C1A C39 C38 -25.2(18) . . . . ?
F5 C1A C39 O10 36.3(18) . . . . ?
F5 C1A C39 C38 -145.3(15) . . . . ?
F6 C1B C42 O12 -173.2(10) . . . . ?
F6 C1B C42 C41 6.6(17) . . . . ?
F7 C1C C37 O9 175.3(16) . . . . ?
F7 C1C C37 C38 -5(2) . . . . ?
F8 C1C C37 O9 51(2) . . . . ?
F8 C1C C37 C38 -128.6(17) . . . . ?
F9 C1C C37 O9 -63(2) . . . . ?
F9 C1C C37 C38 116.9(17) . . . . ?
F10 C1D C40 O11 -3(2) . . . . ?
F10 C1D C40 C41 175.2(16) . . . . ?
F11 C1D C40 O11 -128.5(16) . . . . ?
F11 C1D C40 C41 49(2) . . . . ?
F12 C1D C40 O11 117.1(16) . . . . ?
F12 C1D C40 C41 -65.2(18) . . . . ?
O1 C1 C2 C3 -179.1(11) . . . . ?
O1 C1 C6 C5 -175.6(10) . . . . ?
O1 C1 C6 C7 -1.2(16) . . . . ?
O2 C8 C9 N3 174.3(7) . . . . ?
O2 C8 C9 C10 -3.8(12) . . . . ?
O5 C19 C20 C21 178.6(8) . . . . ?
O5 C19 C24 C23 -176.2(7) . . . . ?
O5 C19 C24 C25 2.2(13) . . . . ?
O6 C26 C27 N7 173.4(8) . . . . ?
O6 C26 C27 C28 -2.7(12) . . . . ?
O9 C37 C38 C39 -7(2) . . . . ?
O11 C40 C41 C42 -3(2) . . . . ?
N1 N2 C8 O2 -2.2(11) . . . . ?
N1 N2 C8 C9 176.8(7) . . . . ?
N2 N1 C7 C6 179.0(9) . . . . ?
N2 C8 C9 N3 -4.8(11) . . . . ?
N2 C8 C9 C10 177.1(8) . . . . ?
N3 C9 C10 C11 -1.1(14) . . . . ?
N3 C13 C14 N4 -36.8(12) . . . . ?
N4 C15 C16 O3 52.9(12) . . . . ?
N4 C17 C18 O4 51.6(10) . . . . ?
N5 N6 C26 O6 -2.8(11) . . . . ?
N5 N6 C26 C27 177.5(7) . . . . ?
N6 N5 C25 C24 -179.2(7) . . . . ?
N6 C26 C27 N7 -6.9(11) . . . . ?
N6 C26 C27 C28 177.1(8) . . . . ?
N7 C27 C28 C29 0.0(15) . . . . ?
N7 C31 C32 N8 -32.6(12) . . . . ?
N8 C33 C34 O7 50.4(10) . . . . ?
N8 C35 C36 O8 56.0(10) . . . . ?
C1 C2 C3 C4 -4(2) . . . . ?
C1 C6 C7 N1 21.8(16) . . . . ?
C1C C37 C38 C39 173.1(15) . . . . ?
C1D C40 C41 C42 179.6(12) . . . . ?
C2 C1 C6 C5 5.0(16) . . . . ?
C2 C1 C6 C7 179.4(10) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 3(2) . . . . ?
C4 C5 C6 C1 -7.0(17) . . . . ?
C4 C5 C6 C7 178.3(11) . . . . ?
C5 C6 C7 N1 -163.8(10) . . . . ?
C6 C1 C2 C3 0.3(18) . . . . ?
C7 N1 N2 Gd2 -33.4(10) . . . . ?
C7 N1 N2 C8 165.1(8) . . . . ?
C8 C9 C10 C11 176.9(8) . . . . ?
C9 N3 C13 C12 -0.6(13) . . . . ?
C9 N3 C13 C14 179.3(8) . . . . ?
C9 C10 C11 C12 -0.3(15) . . . . ?
C10 C11 C12 C13 1.1(15) . . . . ?
C11 C12 C13 N3 -0.6(15) . . . . ?
C11 C12 C13 C14 179.4(10) . . . . ?
C12 C13 C14 N4 143.1(9) . . . . ?
C13 N3 C9 C8 -176.5(7) . . . . ?
C13 N3 C9 C10 1.5(13) . . . . ?
C14 N4 C15 C16 -163.9(9) . . . . ?
C14 N4 C17 C18 87.0(9) . . . . ?
C15 N4 C14 C13 163.2(9) . . . . ?
C15 N4 C17 C18 -152.4(8) . . . . ?
C17 N4 C14 C13 -74.5(10) . . . . ?
C17 N4 C15 C16 73.8(10) . . . . ?
C19 C20 C21 C22 -1.9(15) . . . . ?
C19 C24 C25 N5 18.2(13) . . . . ?
C20 C19 C24 C23 3.0(12) . . . . ?
C20 C19 C24 C25 -178.6(8) . . . . ?
C20 C21 C22 C23 1.8(15) . . . . ?
C21 C22 C23 C24 0.7(14) . . . . ?
C22 C23 C24 C19 -3.2(13) . . . . ?
C22 C23 C24 C25 178.3(8) . . . . ?
C23 C24 C25 N5 -163.3(8) . . . . ?
C24 C19 C20 C21 -0.6(13) . . . . ?
C25 N5 N6 Gd3 -33.8(9) . . . . ?
C25 N5 N6 C26 162.3(7) . . . . ?
C26 C27 C28 C29 175.8(9) . . . . ?
C27 N7 C31 C30 0.4(14) . . . . ?
C27 N7 C31 C32 -177.8(8) . . . . ?
C27 C28 C29 C30 -0.4(17) . . . . ?
C28 C29 C30 C31 0.8(17) . . . . ?
C29 C30 C31 N7 -0.8(16) . . . . ?
C29 C30 C31 C32 177.3(10) . . . . ?
C30 C31 C32 N8 149.2(9) . . . . ?
C31 N7 C27 C26 -175.9(8) . . . . ?
C31 N7 C27 C28 0.0(13) . . . . ?
C32 N8 C33 C34 -167.4(8) . . . . ?
C32 N8 C35 C36 83.3(9) . . . . ?
C33 N8 C32 C31 160.0(8) . . . . ?
C33 N8 C35 C36 -155.3(8) . . . . ?
C35 N8 C32 C31 -77.9(9) . . . . ?
C35 N8 C33 C34 69.3(9) . . . . ?
C37 C38 C39 O10 -5(2) . . . . ?
C37 C38 C39 C1A 176.9(12) . . . . ?
C40 C41 C42 O12 1(2) . . . . ?
C40 C41 C42 C1B -179.1(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.140 0.202 0.421 151.4 39.9 '1 CH3OH,2 H2O'
2 -0.140 0.298 0.921 151.4 39.9 '1 CH3OH,2 H2O'
3 0.140 0.702 0.079 151.4 43.5 '1 CH3OH,2 H2O'
4 0.140 0.798 0.579 151.4 43.5 '1 CH3OH,2 H2O'
