#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:58:28 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/90/7129083.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_7129083
loop_
_publ_author_name
'Guo, Zhifang'
'Blair, Victoria L.'
'Deacon, Glen B.'
'Junk, Peter C.'
_publ_section_title
;
 A simple one-pot route to stable formamidinatoiodidolanthanoid(III)
 complexes from lanthanoid metals.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11513
_journal_page_last               11516
_journal_paper_doi               10.1039/d1cc04080d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C37 H59 Gd I2 N2 O3, C4 H8 O'
_chemical_formula_sum            'C41 H67 Gd I2 N2 O4'
_chemical_formula_weight         1063.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-09-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-04 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.831(4)
_cell_length_b                   19.561(4)
_cell_length_c                   24.134(5)
_cell_measurement_reflns_used    7576
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     8890(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            93420
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         1.688
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.920
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       block
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         7576
_refine_ls_number_restraints     651
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0096P)²+208.8637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6858
_reflns_number_total             7576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04080d2.cif
_cod_data_source_block           14
_cod_depositor_comments
'Adding full bibliography for 7129070--7129084.cif.'
_cod_database_code               7129083
_shelx_shelxl_version_number     2018/3
_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   0.800
_shelx_estimated_absorpt_t_min   0.759
_olex2_refinement_description
;
1. Restrained distances
 C38-C39 = C40-C41
 1.53 with sigma of 0.02
 C45-C44 = C43-C42
 1.53 with sigma of 0.02
 O4-C38 = O4-C41
 1.44 with sigma of 0.02
 C39-C40
 1.54 with sigma of 0.02
 O5-C45 = O5-C42
 1.44 with sigma of 0.02
 C44-C43
 1.54 with sigma of 0.02
 O5-C44 = O5-C43 = C45-C43 = C44-C42
 2.38 with sigma of 0.04
 O4-C39 = O4-C40 = C38-C40 = C39-C41
 2.38 with sigma of 0.04
 C26-C27 \\sim C26A-C27 \\sim C28A-C29A \\sim C28A-C27 \\sim C28-C27 \\sim
C29-C28
 with sigma of 0.02
 O2-C33 \\sim O2-C30 \\sim O2-C33A \\sim O2-C30A
 with sigma of 0.02
 C32A-C33A \\sim C33-C32 \\sim C31A-C30A \\sim C31A-C32A \\sim C32-C31 \\sim
C30-C31
 with sigma of 0.02
 O3-C34A \\sim O3-C34 \\sim O3-C37 \\sim O3-C37A
 with sigma of 0.02
 C35-C34 \\sim C35-C36 \\sim C35A-C34A \\sim C37-C36 \\sim C36A-C35A \\sim
C37A-C36A
 with sigma of 0.02
 C38-C39 \\sim C39-C40 \\sim C40-C41
 with sigma of 0.02
 O4-C39 \\sim O4-C40
 with sigma of 0.04
 O4-C38 \\sim O4-C41
 with sigma of 0.02
 C45-C44 \\sim C44-C43 \\sim C43-C42
 with sigma of 0.02
 O5-C45 \\sim O5-C42
 with sigma of 0.02
 C39-C41 \\sim C38-C40
 with sigma of 0.04
 O5-C44 \\sim O5-C43
 with sigma of 0.04
 C44-C42 \\sim C45-C43
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C22A \\sim C20A \\sim C21A \\sim C22 \\sim C20 \\sim C21: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.01 within 2A
C26 \\sim C26A \\sim C27 \\sim C28A \\sim C28 \\sim C29 \\sim C29A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
C33A \\sim C32A \\sim C33 \\sim C32 \\sim C30A \\sim C30 \\sim C31A \\sim C31:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C34A \\sim C35A \\sim C36A \\sim C37A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
C11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
O4 \\sim C38 \\sim C39 \\sim C40 \\sim C41: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O5 \\sim C45 \\sim C44 \\sim C43 \\sim C42: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C22, C20, C21, C21A, C20A, C22A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C26, C26A, C29, C28, C29A, C28A, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C33A, C32A, C33, C32, C31A, C30A, C30, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, C34A, C35, C36, C35A, C37, C37A, C36A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O5, C45, C44, C43, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(I2)=1-FVAR(1)
 Sof(I3)=FVAR(1)
 Sof(C20A)=Sof(H20A)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C21A)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=1-FVAR(2)
 Sof(C22)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=FVAR(2)
 Sof(H27A)=Sof(H27B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(C28A)=Sof(H28A)=
 Sof(H28B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=1-FVAR(3)
 Sof(H27C)=Sof(H27D)=Sof(C29)=Sof(H29C)=Sof(H29D)=Sof(C28)=Sof(H28C)=Sof(H28D)=
 Sof(C26)=Sof(H26C)=Sof(H26D)=FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=1-FVAR(4)
 Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C32A)=
 Sof(H32C)=Sof(H32D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=FVAR(4)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(C37)=Sof(H37A)=Sof(H37B)=1-FVAR(5)
 Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=
 Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=FVAR(5)
 Fixed Sof: O4(0.5) C38(0.5) H38A(0.5) H38B(0.5) C39(0.5) H39A(0.5) H39B(0.5)
 C40(0.5) H40A(0.5) H40B(0.5) C41(0.5) H41A(0.5) H41B(0.5) O5(0.5) C45(0.5)
 H45A(0.5) H45B(0.5) C44(0.5) H44A(0.5) H44B(0.5) C43(0.5) H43A(0.5) H43B(0.5)
 C42(0.5) H42A(0.5) H42B(0.5)
5.a Ternary CH refined with riding coordinates:
 C23(H23), C3(H3), C10(H10), C20A(H20A), C20(H20)
5.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C27(H27C,H27D), C29A(H29A,H29B), C28A(H28A,H28B), C31(H31A,
 H31B), C30(H30A,H30B), C34(H34A,H34B), C36(H36A,H36B), C35(H35A,H35B),
 C32(H32A,H32B), C26A(H26A,H26B), C37(H37A,H37B), C33(H33A,H33B), C29(H29C,
 H29D), C28(H28C,H28D), C26(H26C,H26D), C33A(H33C,H33D), C30A(H30C,H30D),
 C32A(H32C,H32D), C31A(H31C,H31D), C34A(H34C,H34D), C35A(H35C,H35D), C36A(H36C,
 H36D), C37A(H37C,H37D), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C45(H45A,H45B), C44(H44A,H44B), C43(H43A,H43B), C42(H42A,H42B)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C6(H6), C16(H16), C5(H5), C7(H7), C17(H17), C18(H18)
5.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C2(H2A,H2B,H2C), C25(H25A,H25B,H25C), C1(H1A,H1B,H1C),
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C22A(H22A,H22B,H22C), C21A(H21A,H21B,
 H21C), C22(H22D,H22E,H22F), C21(H21D,H21E,H21F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_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 0.57274(3) 0.32096(3) 0.38003(2) 0.02981(14) Uani 1 1 d . . . . .
I1 I 0.69522(3) 0.21991(4) 0.37628(3) 0.0412(2) Uani 1 1 d . . . . .
I2 I 0.4742(3) 0.4478(3) 0.3861(3) 0.0412(10) Uani 0.69(4) 1 d . . P A 1
N1 N 0.4989(4) 0.2394(4) 0.4289(3) 0.0279(18) Uani 1 1 d . . . . .
O1 O 0.5959(4) 0.3516(4) 0.4754(3) 0.0417(19) Uani 1 1 d . . . . .
N2 N 0.4934(4) 0.2399(5) 0.3343(3) 0.0305(18) Uani 1 1 d . . . . .
O3 O 0.5948(4) 0.3437(5) 0.2824(3) 0.054(2) Uani 1 1 d D . . . .
C14 C 0.4647(5) 0.2117(6) 0.2844(4) 0.035(2) Uani 1 1 d . . . . .
C9 C 0.4727(5) 0.2128(5) 0.4806(4) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.6618(4) 0.4143(4) 0.3771(4) 0.056(2) Uani 1 1 d D . . . .
C15 C 0.4946(6) 0.1527(6) 0.2590(4) 0.037(2) Uani 1 1 d . . . . .
C13 C 0.4722(5) 0.2148(5) 0.3813(4) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.437928 0.179155 0.381974 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4231(7) 0.1589(7) 0.5798(5) 0.053(3) Uani 1 1 d . . . . .
H6 H 0.404038 0.140505 0.613056 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4127(6) 0.2407(6) 0.5031(4) 0.040(3) Uani 1 1 d . . . . .
C23 C 0.5539(7) 0.1139(7) 0.2853(5) 0.056(4) Uani 1 1 d . . . . .
H23 H 0.576083 0.144248 0.313823 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5085(6) 0.1592(7) 0.5078(4) 0.047(3) Uani 1 1 d . . . . .
C16 C 0.4668(7) 0.1274(7) 0.2098(5) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.485912 0.087346 0.193265 0.062 Uiso 1 1 calc R U . . .
C19 C 0.4096(7) 0.2469(8) 0.2591(6) 0.069(5) Uani 1 1 d . . . . .
C5 C 0.3885(7) 0.2129(6) 0.5531(5) 0.050(3) Uani 1 1 d . . . . .
H5 H 0.346929 0.231361 0.569541 0.060 Uiso 1 1 calc R U . . .
C3 C 0.3716(8) 0.2979(7) 0.4746(6) 0.071(5) Uani 1 1 d . . . . .
H3 H 0.400821 0.314145 0.442617 0.086 Uiso 1 1 calc R U . . .
C7 C 0.4829(7) 0.1334(7) 0.5587(5) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.507988 0.098264 0.577638 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4113(8) 0.1612(8) 0.1856(6) 0.069(4) Uani 1 1 d . . . . .
H17 H 0.391418 0.144971 0.151904 0.083 Uiso 1 1 calc R U . . .
C27 C 0.6423(7) 0.3485(8) 0.5673(5) 0.063(3) Uani 1 1 d D U . . .
H27A H 0.668047 0.315813 0.591395 0.075 Uiso 0.742(12) 1 calc R U P B 1
H27B H 0.655084 0.395573 0.578673 0.075 Uiso 0.742(12) 1 calc R U P B 1
H27C H 0.688307 0.329801 0.580258 0.075 Uiso 0.258(12) 1 calc R U P B 2
H27D H 0.607602 0.348705 0.598129 0.075 Uiso 0.258(12) 1 calc R U P B 2
C18 C 0.3845(9) 0.2195(10) 0.2106(7) 0.090(6) Uani 1 1 d . . . . .
H18 H 0.345916 0.242019 0.192994 0.108 Uiso 1 1 calc R U . . .
C29A C 0.5457(9) 0.3718(10) 0.5175(6) 0.053(3) Uani 0.742(12) 1 d D U P B 1
H29A H 0.497205 0.358041 0.506370 0.063 Uiso 0.742(12) 1 calc R U P B 1
H29B H 0.546528 0.422110 0.521930 0.063 Uiso 0.742(12) 1 calc R U P B 1
C24 C 0.6100(8) 0.0967(9) 0.2432(8) 0.082(5) Uani 1 1 d . . . . .
H24A H 0.589022 0.069070 0.213576 0.123 Uiso 1 1 calc R U . . .
H24B H 0.648229 0.070877 0.261123 0.123 Uiso 1 1 calc R U . . .
H24C H 0.629314 0.139017 0.227523 0.123 Uiso 1 1 calc R U . . .
C28A C 0.5651(8) 0.3379(10) 0.5717(6) 0.057(3) Uani 0.742(12) 1 d D U P B 1
H28A H 0.544317 0.361670 0.604056 0.069 Uiso 0.742(12) 1 calc R U P B 1
H28B H 0.552157 0.288896 0.572455 0.069 Uiso 0.742(12) 1 calc R U P B 1
C2 C 0.3522(11) 0.3594(9) 0.5088(8) 0.099(7) Uani 1 1 d . . . . .
H2A H 0.318857 0.345834 0.537943 0.148 Uiso 1 1 calc R U . . .
H2B H 0.330040 0.393888 0.484991 0.148 Uiso 1 1 calc R U . . .
H2C H 0.395181 0.378497 0.525710 0.148 Uiso 1 1 calc R U . . .
C31 C 0.7352(8) 0.5106(12) 0.4139(8) 0.060(3) Uani 0.695(12) 1 d D U P C 1
H31A H 0.734505 0.560549 0.407269 0.072 Uiso 0.695(12) 1 calc R U P C 1
H31B H 0.758521 0.501010 0.449835 0.072 Uiso 0.695(12) 1 calc R U P C 1
C30 C 0.6627(9) 0.4805(9) 0.4111(8) 0.058(3) Uani 0.695(12) 1 d D U P C 1
H30A H 0.629847 0.513982 0.394160 0.070 Uiso 0.695(12) 1 calc R U P C 1
H30B H 0.645743 0.470796 0.449144 0.070 Uiso 0.695(12) 1 calc R U P C 1
C25 C 0.5328(13) 0.0474(10) 0.3140(7) 0.118(9) Uani 1 1 d . . . . .
H25A H 0.519897 0.056918 0.352577 0.177 Uiso 1 1 calc R U . . .
H25B H 0.572794 0.015416 0.313056 0.177 Uiso 1 1 calc R U . . .
H25C H 0.492030 0.027183 0.294755 0.177 Uiso 1 1 calc R U . . .
C34 C 0.5842(12) 0.4127(9) 0.2557(7) 0.067(4) Uani 0.685(12) 1 d D U P D 1
H34A H 0.622658 0.444795 0.265991 0.080 Uiso 0.685(12) 1 calc R U P D 1
H34B H 0.537866 0.432891 0.266249 0.080 Uiso 0.685(12) 1 calc R U P D 1
C36 C 0.5867(13) 0.3185(10) 0.1890(8) 0.067(3) Uani 0.685(12) 1 d D U P D 1
H36A H 0.617370 0.304076 0.157721 0.080 Uiso 0.685(12) 1 calc R U P D 1
H36B H 0.538030 0.301305 0.182225 0.080 Uiso 0.685(12) 1 calc R U P D 1
C1 C 0.3013(9) 0.2641(12) 0.4502(8) 0.106(7) Uani 1 1 d . . . . .
H1A H 0.313917 0.223783 0.428178 0.159 Uiso 1 1 calc R U . . .
H1B H 0.276624 0.297275 0.426689 0.159 Uiso 1 1 calc R U . . .
H1C H 0.270137 0.250354 0.480774 0.159 Uiso 1 1 calc R U . . .
C35 C 0.5864(12) 0.3957(10) 0.1941(7) 0.066(3) Uani 0.685(12) 1 d D U P D 1
H35A H 0.544431 0.415005 0.175093 0.079 Uiso 0.685(12) 1 calc R U P D 1
H35B H 0.629735 0.415108 0.176998 0.079 Uiso 0.685(12) 1 calc R U P D 1
C32 C 0.7695(10) 0.4730(10) 0.3676(9) 0.064(3) Uani 0.695(12) 1 d D U P C 1
H32A H 0.817927 0.459436 0.379135 0.077 Uiso 0.695(12) 1 calc R U P C 1
H32B H 0.774248 0.504289 0.335533 0.077 Uiso 0.695(12) 1 calc R U P C 1
C26A C 0.6613(9) 0.3366(11) 0.5067(6) 0.060(3) Uani 0.742(12) 1 d D U P B 1
H26A H 0.700207 0.367454 0.495006 0.072 Uiso 0.742(12) 1 calc R U P B 1
H26B H 0.676396 0.288722 0.500610 0.072 Uiso 0.742(12) 1 calc R U P B 1
C37 C 0.6153(12) 0.2904(10) 0.2433(6) 0.064(3) Uani 0.685(12) 1 d D U P D 1
H37A H 0.593112 0.246073 0.252687 0.077 Uiso 0.685(12) 1 calc R U P D 1
H37B H 0.667558 0.284789 0.241933 0.077 Uiso 0.685(12) 1 calc R U P D 1
C33 C 0.7303(8) 0.4108(10) 0.3494(8) 0.062(3) Uani 0.695(12) 1 d D U P C 1
H33A H 0.724204 0.410677 0.308708 0.074 Uiso 0.695(12) 1 calc R U P C 1
H33B H 0.756275 0.368983 0.360473 0.074 Uiso 0.695(12) 1 calc R U P C 1
I3 I 0.4734(8) 0.4425(10) 0.3719(14) 0.054(3) Uani 0.31(4) 1 d . . P A 2
C10 C 0.5758(8) 0.1306(10) 0.4854(6) 0.080(6) Uani 1 1 d . . . . .
H10 H 0.593633 0.163574 0.457004 0.096 Uiso 1 1 calc R U . . .
C12 C 0.6329(7) 0.1223(10) 0.5273(7) 0.078(5) Uani 1 1 d . . . . .
H12A H 0.644554 0.166963 0.543359 0.118 Uiso 1 1 calc R U . . .
H12B H 0.675235 0.103053 0.509585 0.118 Uiso 1 1 calc R U . . .
H12C H 0.616672 0.091455 0.556709 0.118 Uiso 1 1 calc R U . . .
C11 C 0.5661(11) 0.0617(15) 0.4563(9) 0.164(14) Uani 1 1 d . . . . .
H11A H 0.561571 0.025441 0.484138 0.246 Uiso 1 1 calc R U . . .
H11B H 0.607456 0.052488 0.432809 0.246 Uiso 1 1 calc R U . . .
H11C H 0.523181 0.063012 0.433418 0.246 Uiso 1 1 calc R U . . .
C29 C 0.604(2) 0.432(3) 0.4897(16) 0.054(4) Uani 0.258(12) 1 d D U P B 2
H29C H 0.628325 0.457952 0.460288 0.065 Uiso 0.258(12) 1 calc R U P B 2
H29D H 0.557917 0.453782 0.499155 0.065 Uiso 0.258(12) 1 calc R U P B 2
C28 C 0.650(3) 0.4187(16) 0.5400(16) 0.060(4) Uani 0.258(12) 1 d D U P B 2
H28C H 0.639511 0.454150 0.568108 0.072 Uiso 0.258(12) 1 calc R U P B 2
H28D H 0.700371 0.424610 0.528837 0.072 Uiso 0.258(12) 1 calc R U P B 2
C26 C 0.614(3) 0.312(3) 0.5162(14) 0.059(3) Uani 0.258(12) 1 d D U P B 2
H26C H 0.651662 0.280176 0.502756 0.070 Uiso 0.258(12) 1 calc R U P B 2
H26D H 0.572903 0.283998 0.527069 0.070 Uiso 0.258(12) 1 calc R U P B 2
C20A C 0.3823(13) 0.3183(13) 0.2818(9) 0.068(4) Uani 0.718(18) 1 d . U P E 1
H20A H 0.414043 0.331375 0.313244 0.081 Uiso 0.718(18) 1 calc R U P E 1
C22A C 0.3788(13) 0.3795(11) 0.2430(9) 0.070(4) Uani 0.718(18) 1 d . U P E 1
H22A H 0.427056 0.393417 0.232864 0.105 Uiso 0.718(18) 1 calc R U P E 1
H22B H 0.354702 0.417409 0.261703 0.105 Uiso 0.718(18) 1 calc R U P E 1
H22C H 0.352405 0.366964 0.209529 0.105 Uiso 0.718(18) 1 calc R U P E 1
C21A C 0.3146(13) 0.3041(13) 0.3046(10) 0.077(4) Uani 0.718(18) 1 d . U P E 1
H21A H 0.294033 0.264276 0.285929 0.115 Uiso 0.718(18) 1 calc R U P E 1
H21B H 0.283494 0.343731 0.299423 0.115 Uiso 0.718(18) 1 calc R U P E 1
H21C H 0.319536 0.294449 0.344264 0.115 Uiso 0.718(18) 1 calc R U P E 1
C22 C 0.337(3) 0.349(3) 0.256(2) 0.072(4) Uani 0.282(18) 1 d . U P E 2
H22D H 0.376432 0.359317 0.230799 0.108 Uiso 0.282(18) 1 calc R U P E 2
H22E H 0.325577 0.389554 0.277936 0.108 Uiso 0.282(18) 1 calc R U P E 2
H22F H 0.295694 0.334299 0.234951 0.108 Uiso 0.282(18) 1 calc R U P E 2
C20 C 0.361(4) 0.288(4) 0.298(3) 0.072(5) Uani 0.282(18) 1 d . U P E 2
H20 H 0.391579 0.308222 0.327354 0.086 Uiso 0.282(18) 1 calc R U P E 2
C21 C 0.295(3) 0.256(3) 0.326(3) 0.075(5) Uani 0.282(18) 1 d . U P E 2
H21D H 0.253959 0.286518 0.320737 0.112 Uiso 0.282(18) 1 calc R U P E 2
H21E H 0.303889 0.250044 0.365517 0.112 Uiso 0.282(18) 1 calc R U P E 2
H21F H 0.284403 0.211513 0.309032 0.112 Uiso 0.282(18) 1 calc R U P E 2
C33A C 0.6551(17) 0.4755(15) 0.3398(15) 0.061(4) Uani 0.305(12) 1 d D U P C 2
H33C H 0.639947 0.461527 0.302211 0.073 Uiso 0.305(12) 1 calc R U P C 2
H33D H 0.620000 0.508308 0.354854 0.073 Uiso 0.305(12) 1 calc R U P C 2
C30A C 0.7371(12) 0.4096(18) 0.3947(18) 0.062(4) Uani 0.305(12) 1 d D U P C 2
H30C H 0.766950 0.385004 0.367447 0.075 Uiso 0.305(12) 1 calc R U P C 2
H30D H 0.742490 0.388635 0.431828 0.075 Uiso 0.305(12) 1 calc R U P C 2
C32A C 0.7274(18) 0.506(2) 0.3385(15) 0.061(3) Uani 0.305(12) 1 d D U P C 2
H32C H 0.725722 0.556732 0.334379 0.073 Uiso 0.305(12) 1 calc R U P C 2
H32D H 0.757379 0.486433 0.308919 0.073 Uiso 0.305(12) 1 calc R U P C 2
C31A C 0.751(3) 0.4850(19) 0.3952(18) 0.062(3) Uani 0.305(12) 1 d D U P C 2
H31C H 0.723133 0.508262 0.424352 0.074 Uiso 0.305(12) 1 calc R U P C 2
H31D H 0.802167 0.494867 0.400891 0.074 Uiso 0.305(12) 1 calc R U P C 2
C34A C 0.5400(18) 0.349(2) 0.2376(12) 0.065(4) Uani 0.315(12) 1 d D U P D 2
H34C H 0.536439 0.396519 0.224578 0.078 Uiso 0.315(12) 1 calc R U P D 2
H34D H 0.493045 0.334877 0.252386 0.078 Uiso 0.315(12) 1 calc R U P D 2
C35A C 0.560(2) 0.302(3) 0.1896(17) 0.065(4) Uani 0.315(12) 1 d D U P D 2
H35C H 0.549937 0.253863 0.197720 0.078 Uiso 0.315(12) 1 calc R U P D 2
H35D H 0.536138 0.316047 0.154867 0.078 Uiso 0.315(12) 1 calc R U P D 2
C36A C 0.639(2) 0.316(3) 0.1874(13) 0.065(4) Uani 0.315(12) 1 d D U P D 2
H36C H 0.649883 0.360879 0.169702 0.078 Uiso 0.315(12) 1 calc R U P D 2
H36D H 0.665285 0.279527 0.168063 0.078 Uiso 0.315(12) 1 calc R U P D 2
C37A C 0.6551(17) 0.317(3) 0.2490(12) 0.063(4) Uani 0.315(12) 1 d D U P D 2
H37C H 0.666605 0.270318 0.261267 0.076 Uiso 0.315(12) 1 calc R U P D 2
H37D H 0.697351 0.346259 0.255700 0.076 Uiso 0.315(12) 1 calc R U P D 2
O4 O 0.7615(18) 0.4719(15) 0.6618(9) 0.106(8) Uani 0.5 1 d D U P F -1
C38 C 0.7433(19) 0.5146(14) 0.6135(10) 0.084(7) Uani 0.5 1 d D U P F -1
H38A H 0.770599 0.557844 0.614359 0.101 Uiso 0.5 1 calc R U P F -1
H38B H 0.692040 0.525671 0.613668 0.101 Uiso 0.5 1 calc R U P F -1
C39 C 0.7621(15) 0.4737(14) 0.5624(9) 0.078(7) Uani 0.5 1 d D U P F -1
H39A H 0.722095 0.444152 0.550862 0.094 Uiso 0.5 1 calc R U P F -1
H39B H 0.775214 0.504102 0.531245 0.094 Uiso 0.5 1 calc R U P F -1
C40 C 0.8247(16) 0.4315(16) 0.5809(11) 0.089(8) Uani 0.5 1 d D U P F -1
H40A H 0.869688 0.452803 0.568514 0.107 Uiso 0.5 1 calc R U P F -1
H40B H 0.821820 0.384808 0.565214 0.107 Uiso 0.5 1 calc R U P F -1
C41 C 0.821(2) 0.429(3) 0.6432(12) 0.119(11) Uani 0.5 1 d D U P F -1
H41A H 0.814313 0.381475 0.655858 0.142 Uiso 0.5 1 calc R U P F -1
H41B H 0.866177 0.446478 0.659219 0.142 Uiso 0.5 1 calc R U P F -1
O5 O 0.732(3) 0.4996(17) 0.142(2) 0.23(2) Uani 0.5 1 d D U P G -1
C45 C 0.683(4) 0.551(2) 0.120(2) 0.23(2) Uani 0.5 1 d D U P G -1
H45A H 0.634133 0.531847 0.117666 0.280 Uiso 0.5 1 calc R U P G -1
H45B H 0.697757 0.566016 0.082673 0.280 Uiso 0.5 1 calc R U P G -1
C44 C 0.686(3) 0.6093(14) 0.162(2) 0.22(2) Uani 0.5 1 d D U P G -1
H44A H 0.642268 0.636743 0.160959 0.260 Uiso 0.5 1 calc R U P G -1
H44B H 0.727430 0.639529 0.153957 0.260 Uiso 0.5 1 calc R U P G -1
C43 C 0.695(3) 0.572(2) 0.2167(19) 0.22(2) Uani 0.5 1 d D U P G -1
H43A H 0.729029 0.596548 0.241000 0.264 Uiso 0.5 1 calc R U P G -1
H43B H 0.649037 0.568081 0.236105 0.264 Uiso 0.5 1 calc R U P G -1
C42 C 0.724(3) 0.5018(17) 0.201(2) 0.21(2) Uani 0.5 1 d D U P G -1
H42A H 0.769927 0.493829 0.219868 0.253 Uiso 0.5 1 calc R U P G -1
H42B H 0.690114 0.465866 0.213653 0.253 Uiso 0.5 1 calc R U P G -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
I1 Gd1 I2 167.36(11) . . ?
N1 Gd1 I1 91.2(2) . . ?
N1 Gd1 I2 99.2(2) . . ?
N1 Gd1 N2 56.0(3) . . ?
N1 Gd1 O3 133.6(3) . . ?
N1 Gd1 O2 152.5(3) . . ?
N1 Gd1 I3 101.2(3) . . ?
O1 Gd1 I1 93.01(19) . . ?
O1 Gd1 I2 82.2(2) . . ?
O1 Gd1 N1 78.7(3) . . ?
O1 Gd1 N2 134.5(3) . . ?
O1 Gd1 O3 147.8(3) . . ?
O1 Gd1 O2 73.9(3) . . ?
O1 Gd1 I3 88.8(7) . . ?
N2 Gd1 I1 91.63(19) . . ?
N2 Gd1 I2 100.1(2) . . ?
N2 Gd1 O2 151.5(3) . . ?
N2 Gd1 I3 95.9(6) . . ?
O3 Gd1 I1 87.7(2) . . ?
O3 Gd1 I2 90.1(3) . . ?
O3 Gd1 N2 77.6(3) . . ?
O3 Gd1 O2 73.9(3) . . ?
O3 Gd1 I3 84.2(6) . . ?
O2 Gd1 I1 87.98(19) . . ?
O2 Gd1 I2 79.5(2) . . ?
O2 Gd1 I3 80.7(4) . . ?
I3 Gd1 I1 167.6(3) . . ?
C9 N1 Gd1 149.0(6) . . ?
C13 N1 Gd1 92.0(6) . . ?
C13 N1 C9 118.9(8) . . ?
C29A O1 Gd1 128.3(8) . . ?
C29A O1 C26A 104.0(10) . . ?
C26A O1 Gd1 126.1(7) . . ?
C29 O1 Gd1 117.4(14) . . ?
C26 O1 Gd1 128.4(16) . . ?
C26 O1 C29 113(2) . . ?
C14 N2 Gd1 149.5(7) . . ?
C13 N2 Gd1 92.3(6) . . ?
C13 N2 C14 118.3(9) . . ?
C34 O3 Gd1 123.7(8) . . ?
C37 O3 Gd1 122.8(8) . . ?
C37 O3 C34 113.4(11) . . ?
C34A O3 Gd1 126.4(16) . . ?
C37A O3 Gd1 126.4(15) . . ?
C37A O3 C34A 99(2) . . ?
C15 C14 N2 121.7(9) . . ?
C19 C14 N2 117.5(10) . . ?
C19 C14 C15 120.6(10) . . ?
C4 C9 N1 118.9(9) . . ?
C4 C9 C8 120.5(9) . . ?
C8 C9 N1 120.6(9) . . ?
C30 O2 Gd1 127.9(7) . . ?
C33 O2 Gd1 125.4(8) . . ?
C33 O2 C30 105.9(10) . . ?
C33A O2 Gd1 123.1(13) . . ?
C30A O2 Gd1 126.4(15) . . ?
C30A O2 C33A 107(2) . . ?
C14 C15 C23 121.7(9) . . ?
C16 C15 C14 120.5(11) . . ?
C16 C15 C23 117.7(11) . . ?
N1 C13 H13 120.1 . . ?
N2 C13 N1 119.7(9) . . ?
N2 C13 H13 120.1 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0(11) . . ?
C9 C4 C5 117.0(10) . . ?
C9 C4 C3 122.3(10) . . ?
C5 C4 C3 120.7(10) . . ?
C15 C23 H23 107.7 . . ?
C15 C23 C24 110.6(12) . . ?
C15 C23 C25 115.6(13) . . ?
C24 C23 H23 107.7 . . ?
C24 C23 C25 107.4(12) . . ?
C25 C23 H23 107.7 . . ?
C9 C8 C7 120.5(10) . . ?
C9 C8 C10 121.2(10) . . ?
C7 C8 C10 118.1(11) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.7(12) . . ?
C17 C16 H16 120.6 . . ?
C14 C19 C20A 121.9(13) . . ?
C14 C19 C20 116(3) . . ?
C18 C19 C14 116.1(13) . . ?
C18 C19 C20A 121.7(15) . . ?
C18 C19 C20 121(3) . . ?
C6 C5 C4 122.7(11) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C4 C3 H3 107.6 . . ?
C4 C3 C1 106.5(13) . . ?
C2 C3 C4 117.6(14) . . ?
C2 C3 H3 107.6 . . ?
C2 C3 C1 109.5(14) . . ?
C1 C3 H3 107.6 . . ?
C6 C7 C8 119.1(12) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(12) . . ?
C18 C17 H17 120.3 . . ?
H27A C27 H27B 108.7 . . ?
H27C C27 H27D 110.1 . . ?
C28A C27 H27A 110.5 . . ?
C28A C27 H27B 110.5 . . ?
C28A C27 C26A 106.1(12) . . ?
C26A C27 H27A 110.5 . . ?
C26A C27 H27B 110.5 . . ?
C28 C27 H27C 112.5 . . ?
C28 C27 H27D 112.5 . . ?
C26 C27 H27C 112.5 . . ?
C26 C27 H27D 112.5 . . ?
C26 C27 C28 96(3) . . ?
C19 C18 C17 124.6(14) . . ?
C19 C18 H18 117.7 . . ?
C17 C18 H18 117.7 . . ?
O1 C29A H29A 109.8 . . ?
O1 C29A H29B 109.8 . . ?
O1 C29A C28A 109.3(13) . . ?
H29A C29A H29B 108.3 . . ?
C28A C29A H29A 109.8 . . ?
C28A C29A H29B 109.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C28A C29A 96.6(12) . . ?
C27 C28A H28A 112.4 . . ?
C27 C28A H28B 112.4 . . ?
C29A C28A H28A 112.4 . . ?
C29A C28A H28B 112.4 . . ?
H28A C28A H28B 110.0 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H31A C31 H31B 109.6 . . ?
C30 C31 H31A 111.8 . . ?
C30 C31 H31B 111.8 . . ?
C32 C31 H31A 111.8 . . ?
C32 C31 H31B 111.8 . . ?
C32 C31 C30 99.7(14) . . ?
O2 C30 H30A 109.3 . . ?
O2 C30 H30B 109.3 . . ?
C31 C30 O2 111.7(13) . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C34 H34A 111.3 . . ?
O3 C34 H34B 111.3 . . ?
O3 C34 C35 102.5(13) . . ?
H34A C34 H34B 109.2 . . ?
C35 C34 H34A 111.3 . . ?
C35 C34 H34B 111.3 . . ?
H36A C36 H36B 108.6 . . ?
C35 C36 H36A 110.4 . . ?
C35 C36 H36B 110.4 . . ?
C35 C36 C37 106.8(16) . . ?
C37 C36 H36A 110.4 . . ?
C37 C36 H36B 110.4 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C34 C35 H35A 110.2 . . ?
C34 C35 H35B 110.2 . . ?
C36 C35 C34 107.4(15) . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C31 C32 C33 114.2(14) . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
O1 C26A C27 105.4(12) . . ?
O1 C26A H26A 110.7 . . ?
O1 C26A H26B 110.7 . . ?
C27 C26A H26A 110.7 . . ?
C27 C26A H26B 110.7 . . ?
H26A C26A H26B 108.8 . . ?
O3 C37 C36 102.0(14) . . ?
O3 C37 H37A 111.4 . . ?
O3 C37 H37B 111.4 . . ?
C36 C37 H37A 111.4 . . ?
C36 C37 H37B 111.4 . . ?
H37A C37 H37B 109.2 . . ?
O2 C33 C32 105.5(12) . . ?
O2 C33 H33A 110.6 . . ?
O2 C33 H33B 110.6 . . ?
C32 C33 H33A 110.6 . . ?
C32 C33 H33B 110.6 . . ?
H33A C33 H33B 108.8 . . ?
C8 C10 H10 107.1 . . ?
C8 C10 C12 114.3(12) . . ?
C8 C10 C11 113.4(15) . . ?
C12 C10 H10 107.1 . . ?
C12 C10 C11 107.6(14) . . ?
C11 C10 H10 107.1 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C29 H29C 113.0 . . ?
O1 C29 H29D 113.0 . . ?
H29C C29 H29D 110.4 . . ?
C28 C29 O1 93(3) . . ?
C28 C29 H29C 113.0 . . ?
C28 C29 H29D 113.0 . . ?
C27 C28 H28C 108.2 . . ?
C27 C28 H28D 108.2 . . ?
C29 C28 C27 116(3) . . ?
C29 C28 H28C 108.2 . . ?
C29 C28 H28D 108.2 . . ?
H28C C28 H28D 107.4 . . ?
O1 C26 C27 115(4) . . ?
O1 C26 H26C 108.5 . . ?
O1 C26 H26D 108.5 . . ?
C27 C26 H26C 108.5 . . ?
C27 C26 H26D 108.5 . . ?
H26C C26 H26D 107.5 . . ?
C19 C20A H20A 107.0 . . ?
C22A C20A C19 119.7(17) . . ?
C22A C20A H20A 107.0 . . ?
C21A C20A C19 105(2) . . ?
C21A C20A H20A 107.0 . . ?
C21A C20A C22A 111(2) . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C20 C22 H22D 109.5 . . ?
C20 C22 H22E 109.5 . . ?
C20 C22 H22F 109.5 . . ?
C19 C20 C22 100(4) . . ?
C19 C20 H20 107.8 . . ?
C19 C20 C21 123(5) . . ?
C22 C20 H20 107.8 . . ?
C21 C20 C22 110(5) . . ?
C21 C20 H20 107.8 . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
O2 C33A H33C 110.7 . . ?
O2 C33A H33D 110.7 . . ?
H33C C33A H33D 108.8 . . ?
C32A C33A O2 105(3) . . ?
C32A C33A H33C 110.7 . . ?
C32A C33A H33D 110.7 . . ?
O2 C30A H30C 112.5 . . ?
O2 C30A H30D 112.5 . . ?
O2 C30A C31A 96(2) . . ?
H30C C30A H30D 110.0 . . ?
C31A C30A H30C 112.5 . . ?
C31A C30A H30D 112.5 . . ?
C33A C32A H32C 112.2 . . ?
C33A C32A H32D 112.2 . . ?
C33A C32A C31A 98(3) . . ?
H32C C32A H32D 109.8 . . ?
C31A C32A H32C 112.2 . . ?
C31A C32A H32D 112.2 . . ?
C30A C31A H31C 111.3 . . ?
C30A C31A H31D 111.3 . . ?
C32A C31A C30A 102(4) . . ?
C32A C31A H31C 111.3 . . ?
C32A C31A H31D 111.3 . . ?
H31C C31A H31D 109.2 . . ?
O3 C34A H34C 109.7 . . ?
O3 C34A H34D 109.7 . . ?
O3 C34A C35A 110(3) . . ?
H34C C34A H34D 108.2 . . ?
C35A C34A H34C 109.7 . . ?
C35A C34A H34D 109.7 . . ?
C34A C35A H35C 111.9 . . ?
C34A C35A H35D 111.9 . . ?
H35C C35A H35D 109.6 . . ?
C36A C35A C34A 100(3) . . ?
C36A C35A H35C 111.9 . . ?
C36A C35A H35D 111.9 . . ?
C35A C36A H36C 111.9 . . ?
C35A C36A H36D 111.9 . . ?
C35A C36A C37A 99(3) . . ?
H36C C36A H36D 109.6 . . ?
C37A C36A H36C 111.9 . . ?
C37A C36A H36D 111.9 . . ?
O3 C37A C36A 113(3) . . ?
O3 C37A H37C 109.1 . . ?
O3 C37A H37D 109.1 . . ?
C36A C37A H37C 109.1 . . ?
C36A C37A H37D 109.1 . . ?
H37C C37A H37D 107.8 . . ?
C41 O4 C38 105(2) . . ?
O4 C38 H38A 110.4 . . ?
O4 C38 H38B 110.4 . . ?
O4 C38 C39 106.9(17) . . ?
H38A C38 H38B 108.6 . . ?
C39 C38 H38A 110.4 . . ?
C39 C38 H38B 110.4 . . ?
C38 C39 H39A 111.1 . . ?
C38 C39 H39B 111.1 . . ?
H39A C39 H39B 109.0 . . ?
C40 C39 C38 103.4(13) . . ?
C40 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
C39 C40 H40A 110.5 . . ?
C39 C40 H40B 110.5 . . ?
C39 C40 C41 106.1(12) . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 H40A 110.5 . . ?
C41 C40 H40B 110.5 . . ?
O4 C41 C40 108.6(16) . . ?
O4 C41 H41A 110.0 . . ?
O4 C41 H41B 110.0 . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.3 . . ?
C42 O5 C45 106(3) . . ?
O5 C45 H45A 110.9 . . ?
O5 C45 H45B 110.9 . . ?
O5 C45 C44 104.4(19) . . ?
H45A C45 H45B 108.9 . . ?
C44 C45 H45A 110.9 . . ?
C44 C45 H45B 110.9 . . ?
C45 C44 H44A 111.2 . . ?
C45 C44 H44B 111.2 . . ?
C45 C44 C43 102.6(16) . . ?
H44A C44 H44B 109.2 . . ?
C43 C44 H44A 111.2 . . ?
C43 C44 H44B 111.2 . . ?
C44 C43 H43A 110.8 . . ?
C44 C43 H43B 110.8 . . ?
H43A C43 H43B 108.8 . . ?
C42 C43 C44 105.0(13) . . ?
C42 C43 H43A 110.8 . . ?
C42 C43 H43B 110.8 . . ?
O5 C42 C43 107.9(18) . . ?
O5 C42 H42A 110.1 . . ?
O5 C42 H42B 110.1 . . ?
C43 C42 H42A 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 I1 3.0387(10) . ?
Gd1 I2 3.101(6) . ?
Gd1 N1 2.423(8) . ?
Gd1 O1 2.419(7) . ?
Gd1 N2 2.442(8) . ?
Gd1 O3 2.432(7) . ?
Gd1 O2 2.479(8) . ?
Gd1 I3 3.032(14) . ?
N1 C9 1.439(12) . ?
N1 C13 1.343(13) . ?
O1 C29A 1.442(17) . ?
O1 C26A 1.473(19) . ?
O1 C29 1.61(5) . ?
O1 C26 1.30(5) . ?
N2 C14 1.431(12) . ?
N2 C13 1.298(13) . ?
O3 C34 1.510(16) . ?
O3 C37 1.459(16) . ?
O3 C34A 1.50(2) . ?
O3 C37A 1.49(2) . ?
C14 C15 1.423(15) . ?
C14 C19 1.386(16) . ?
C9 C4 1.368(14) . ?
C9 C8 1.409(15) . ?
O2 C30 1.534(15) . ?
O2 C33 1.455(14) . ?
O2 C33A 1.503(19) . ?
O2 C30A 1.484(19) . ?
C15 C23 1.492(16) . ?
C15 C16 1.390(15) . ?
C13 H13 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.397(17) . ?
C6 C7 1.333(17) . ?
C4 C5 1.400(15) . ?
C4 C3 1.523(17) . ?
C23 H23 1.0000 . ?
C23 C24 1.504(19) . ?
C23 C25 1.53(2) . ?
C8 C7 1.413(15) . ?
C8 C10 1.486(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(18) . ?
C19 C18 1.372(18) . ?
C19 C20A 1.59(3) . ?
C19 C20 1.53(6) . ?
C5 H5 0.9500 . ?
C3 H3 1.0000 . ?
C3 C2 1.50(2) . ?
C3 C1 1.59(2) . ?
C7 H7 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.39(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28A 1.472(14) . ?
C27 C26A 1.525(14) . ?
C27 C28 1.531(18) . ?
C27 C26 1.521(18) . ?
C18 H18 0.9500 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C28A 1.511(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.488(15) . ?
C31 C32 1.487(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.524(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.515(17) . ?
C36 C37 1.519(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.488(16) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C10 H10 1.0000 . ?
C10 C12 1.49(2) . ?
C10 C11 1.53(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C28 1.517(19) . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C20A H20A 1.0000 . ?
C20A C22A 1.52(3) . ?
C20A C21A 1.42(3) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C22 C20 1.62(8) . ?
C20 H20 1.0000 . ?
C20 C21 1.56(8) . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C32A 1.491(19) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.500(19) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C31A 1.499(19) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.517(19) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.51(2) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.515(19) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
O4 C38 1.474(15) . ?
O4 C41 1.470(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.512(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.505(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.508(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O5 C45 1.461(16) . ?
O5 C42 1.449(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.526(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.527(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.520(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
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 N1 C9 C4 88.7(15) . . . . ?
Gd1 N1 C9 C8 -90.8(15) . . . . ?
Gd1 N1 C13 N2 0.6(10) . . . . ?
Gd1 O1 C29A C28A 138.4(11) . . . . ?
Gd1 O1 C26A C27 -165.2(9) . . . . ?
Gd1 O1 C29 C28 -154(2) . . . . ?
Gd1 O1 C26 C27 165.7(17) . . . . ?
Gd1 N2 C14 C15 93.5(16) . . . . ?
Gd1 N2 C14 C19 -81.9(16) . . . . ?
Gd1 N2 C13 N1 -0.5(9) . . . . ?
Gd1 O3 C34 C35 -166.2(11) . . . . ?
Gd1 O3 C37 C36 152.4(12) . . . . ?
Gd1 O3 C34A C35A -129(3) . . . . ?
Gd1 O3 C37A C36A 157(3) . . . . ?
Gd1 O2 C30 C31 158.8(13) . . . . ?
Gd1 O2 C33 C32 -170.0(13) . . . . ?
Gd1 O2 C33A C32A -163(2) . . . . ?
Gd1 O2 C30A C31A -167(2) . . . . ?
N1 C9 C4 C5 179.3(10) . . . . ?
N1 C9 C4 C3 1.6(17) . . . . ?
N1 C9 C8 C7 179.6(11) . . . . ?
N1 C9 C8 C10 2.7(19) . . . . ?
O1 C29A C28A C27 42.0(17) . . . . ?
O1 C29 C28 C27 -24(4) . . . . ?
N2 C14 C15 C23 4.8(17) . . . . ?
N2 C14 C15 C16 -178.4(10) . . . . ?
N2 C14 C19 C18 178.5(15) . . . . ?
N2 C14 C19 C20A 4(2) . . . . ?
N2 C14 C19 C20 -30(4) . . . . ?
O3 C34 C35 C36 8(2) . . . . ?
O3 C34A C35A C36A -41(5) . . . . ?
C14 N2 C13 N1 179.0(9) . . . . ?
C14 C15 C23 C24 -135.2(12) . . . . ?
C14 C15 C23 C25 102.5(14) . . . . ?
C14 C15 C16 C17 1.6(19) . . . . ?
C14 C19 C18 C17 -2(3) . . . . ?
C14 C19 C20A C22A 126(2) . . . . ?
C14 C19 C20A C21A -109(2) . . . . ?
C14 C19 C20 C22 150(3) . . . . ?
C14 C19 C20 C21 -88(6) . . . . ?
C9 N1 C13 N2 177.5(9) . . . . ?
C9 C4 C5 C6 0.1(19) . . . . ?
C9 C4 C3 C2 -131.0(14) . . . . ?
C9 C4 C3 C1 105.9(14) . . . . ?
C9 C8 C7 C6 2(2) . . . . ?
C9 C8 C10 C12 133.0(15) . . . . ?
C9 C8 C10 C11 -103.2(17) . . . . ?
O2 C33A C32A C31A -30(4) . . . . ?
O2 C30A C31A C32A -53(4) . . . . ?
C15 C14 C19 C18 3(2) . . . . ?
C15 C14 C19 C20A -171.3(14) . . . . ?
C15 C14 C19 C20 155(3) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C13 N1 C9 C4 -85.5(12) . . . . ?
C13 N1 C9 C8 95.0(12) . . . . ?
C13 N2 C14 C15 -85.5(12) . . . . ?
C13 N2 C14 C19 99.1(14) . . . . ?
C4 C9 C8 C7 0.1(19) . . . . ?
C4 C9 C8 C10 -176.8(14) . . . . ?
C23 C15 C16 C17 178.5(13) . . . . ?
C8 C9 C4 C5 -1.2(17) . . . . ?
C8 C9 C4 C3 -179.0(13) . . . . ?
C16 C15 C23 C24 47.9(16) . . . . ?
C16 C15 C23 C25 -74.4(15) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C19 C14 C15 C23 -180.0(13) . . . . ?
C19 C14 C15 C16 -3.1(18) . . . . ?
C5 C6 C7 C8 -3(2) . . . . ?
C5 C4 C3 C2 51(2) . . . . ?
C5 C4 C3 C1 -71.8(16) . . . . ?
C3 C4 C5 C6 177.9(14) . . . . ?
C7 C6 C5 C4 2(2) . . . . ?
C7 C8 C10 C12 -44(2) . . . . ?
C7 C8 C10 C11 79.8(18) . . . . ?
C18 C19 C20A C22A -48(3) . . . . ?
C18 C19 C20A C21A 77(2) . . . . ?
C18 C19 C20 C22 -60(5) . . . . ?
C18 C19 C20 C21 62(6) . . . . ?
C29A O1 C26A C27 1.2(17) . . . . ?
C28A C27 C26A O1 25.6(19) . . . . ?
C31 C32 C33 O2 11(3) . . . . ?
C30 O2 C33 C32 0(2) . . . . ?
C30 C31 C32 C33 -17(3) . . . . ?
C34 O3 C37 C36 -24(2) . . . . ?
C35 C36 C37 O3 28(2) . . . . ?
C32 C31 C30 O2 17(2) . . . . ?
C26A O1 C29A C28A -27.5(17) . . . . ?
C26A C27 C28A C29A -39.2(18) . . . . ?
C37 O3 C34 C35 10(2) . . . . ?
C37 C36 C35 C34 -23(3) . . . . ?
C33 O2 C30 C31 -11(2) . . . . ?
C10 C8 C7 C6 179.2(15) . . . . ?
C29 O1 C26 C27 -2(5) . . . . ?
C28 C27 C26 O1 -12(4) . . . . ?
C26 O1 C29 C28 16(4) . . . . ?
C26 C27 C28 C29 24(5) . . . . ?
C20A C19 C18 C17 172.8(19) . . . . ?
C20 C19 C18 C17 -152(3) . . . . ?
C33A O2 C30A C31A 33(4) . . . . ?
C33A C32A C31A C30A 52(4) . . . . ?
C30A O2 C33A C32A -2(4) . . . . ?
C34A O3 C37A C36A 7(4) . . . . ?
C34A C35A C36A C37A 41(5) . . . . ?
C35A C36A C37A O3 -32(5) . . . . ?
C37A O3 C34A C35A 21(4) . . . . ?
O4 C38 C39 C40 -32(3) . . . . ?
C38 O4 C41 C40 -16(5) . . . . ?
C38 C39 C40 C41 21(4) . . . . ?
C39 C40 C41 O4 -3(5) . . . . ?
C41 O4 C38 C39 30(4) . . . . ?
O5 C45 C44 C43 -36(5) . . . . ?
C45 O5 C42 C43 -24(6) . . . . ?
C45 C44 C43 C42 21(5) . . . . ?
C44 C43 C42 O5 1(6) . . . . ?
C42 O5 C45 C44 38(5) . . . . ?
