# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_gdiiicf3_0m_4
_database_code_depnum_ccdc_archive 'CCDC 1991782'
loop_
_audit_author_name
_audit_author_address
'Cassandra Ward'
;Wayne State University
United States of America
;
_audit_update_record             
;
2020-03-20 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_audit_creation_date             2020-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H52 F12 Gd N8 O5, 3(Cl), 3(H4 O2)'
_chemical_formula_sum            'C48 H66 Cl3 F12 Gd N8 O11'
_chemical_formula_weight         1422.68
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   10.8408(6)
_cell_length_b                   26.2799(13)
_cell_length_c                   11.5932(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.247(3)
_cell_angle_gamma                90
_cell_volume                     2936.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6473
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.622
_cell_measurement_theta_min      2.269
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1020 before and 0.0882 after correction. The Ratio of minimum to maximum transmission is 0.6430. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2448
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            73882
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.510
_diffrn_reflns_theta_min         0.775
_diffrn_ambient_temperature      100.1
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3806
_reflns_number_total             5522
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.490
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.0068(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         5522
_refine_ls_number_restraints     1729
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.1000
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1612P)²+28.4565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2465
_refine_ls_wR_factor_ref         0.2788
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.910(3)
 0.090(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O1W-H1WB = O1W-H1WA = O2W-H2WB = O2W-H2WA = O3W-H3WB = O3W-H3WA = O4W-H4WB =
 O4W-H4WA
 0.83 with sigma of 0.02
 H1WB-H1WA = H2WB-H2WA = H4WB-H4WA = H3WB-H3WA
 1.33 with sigma of 0.04
 N1B-C2A \\sim N1B-C2B \\sim N1B-C7B \\sim N1B-C7A \\sim N1B-C3B \\sim N1B-C3A
\\sim N2B-C4A \\sim N2B-C4B
 \\sim N2B-C5B \\sim N2B-C5A
 with sigma of 0.02
 C6B-C5B \\sim C6A-C5A \\sim C3A-C4A \\sim C4B-C3B \\sim C7B-C8B \\sim C7A-C8A
\\sim C2A-C1A \\sim C1B-C2B
 with sigma of 0.02
 N4B-C6B \\sim N3A-C6A \\sim N3B-C8B \\sim N4A-C8A
 with sigma of 0.02
 N4B-C16B \\sim N3A-C16A \\sim N3B-C9B \\sim N4A-C9A
 with sigma of 0.02
 C10A-C9A \\sim C10B-C9B \\sim C16A-C17A \\sim C17B-C16B
 with sigma of 0.02
 C17B-C18B \\sim C22A-C17A \\sim C17B-C22B \\sim C18A-C17A \\sim C22B-C21B
\\sim C18A-C19A \\sim C19B-
 C18B \\sim C19B-C20B \\sim C21B-C20B \\sim C20A-C19A \\sim C20A-C21A \\sim
C21A-C22A \\sim C10A-C15A ~
 C10A-C11A \\sim C12A-C11A \\sim C12A-C13A \\sim C15B-C14B \\sim C13A-C14A
\\sim C15A-C14A \\sim C15B-
 C10B \\sim C12B-C11B \\sim C12B-C13B \\sim C13B-C14B \\sim C10B-C11B
 with sigma of 0.02
 C16A-C18A \\sim C9A-C11A \\sim C16B-C22B \\sim C9B-C15B
 with sigma of 0.02
 C16A-C22A \\sim C9A-C15A \\sim C16B-C18B \\sim C9B-C11B
 with sigma of 0.02
 C11B-C15B \\sim C10B-C14B \\sim C15B-C13B \\sim C12B-C14B \\sim C13B-C11B
\\sim C12B-C10B \\sim C17B-
 C19B \\sim C18B-C20B \\sim C19B-C21B \\sim C20B-C22B \\sim C21B-C17B \\sim
C22B-C18B \\sim C11A-C15A ~
 C10A-C14A \\sim C15A-C13A \\sim C12A-C14A \\sim C13A-C11A \\sim C12A-C10A
\\sim C17A-C19A \\sim C18A-
 C20A \\sim C19A-C21A \\sim C20A-C22A \\sim C21A-C17A \\sim C22A-C18A
 with sigma of 0.02
 C24A-C20A \\sim C23B-C13B \\sim C20B-C24B \\sim C23A-C13A
 with sigma of 0.005
 C23B-F6B \\sim C23B-F4B \\sim C23B-F5B \\sim C23A-F6A \\sim C23A-F5A \\sim
C23A-F4A \\sim C24B-F3B ~
 C24B-F1B \\sim C24B-F2B \\sim C24A-F1A \\sim C24A-F2A \\sim C24A-F3A
 with sigma of 0.005
 F5B-F4B \\sim F4B-F6B \\sim F6B-F5B \\sim F4A-F6A \\sim F6A-F5A \\sim F5A-F4A
\\sim F2B-F3B \\sim F3B-F1B
 \\sim F1B-F2B \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.005
 C13B-F5B \\sim C13B-F4B \\sim C13B-F6B \\sim C13A-F5A \\sim C13A-F6A \\sim
C13A-F4A \\sim C20B-F1B ~
 C20B-F2B \\sim C20B-F3B \\sim C20A-F2A \\sim C20A-F3A \\sim C20A-F1A
 with sigma of 0.005
4. Restrained planarity
 C17A, C22A, C21A, C20A, C19A, C18A
 with sigma of 0.1
 C17B, C22B, C21B, C20B, C19B, C18B
 with sigma of 0.1
 C10A, C15A, C14A, C13A, C12A, C11A
 with sigma of 0.1
 C10B, C15B, C14B, C13B, C12B, C11B
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
F1A \\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A \\sim O1A \\sim O1A \\sim
O1B \\sim O1B \\sim O1B \\sim O2A \\sim O2A \\sim O2B \\sim O2B \\sim O2B \\sim
N1B \\sim N2B \\sim N3A \\sim N3B \\sim N3B \\sim N3B \\sim N4A \\sim N4B \\sim
N4B \\sim N4B \\sim C1A \\sim C1A \\sim C1B \\sim C2A \\sim C2A \\sim C2B \\sim
C3A \\sim C3A \\sim C3A \\sim C3B \\sim C4A \\sim C4A \\sim C4A \\sim C5A \\sim
C5B \\sim C5B \\sim C5B \\sim C6A \\sim C6B \\sim C6B \\sim C6B \\sim C7A \\sim
C7B \\sim C7B \\sim C7B \\sim C8A \\sim C8B \\sim C8B \\sim C8B \\sim C9A \\sim
C9B \\sim C9B \\sim C9B \\sim C10A \\sim C10B \\sim C10B \\sim C10B \\sim C11A
\\sim C11B \\sim C11B \\sim C11B \\sim C12A \\sim C12B \\sim C12B \\sim C12B
\\sim C13A \\sim C13B \\sim C13B \\sim C13B \\sim C14A \\sim C14A \\sim C14B
\\sim C14B \\sim C14B \\sim C15A \\sim C15A \\sim C15B \\sim C15B \\sim C16A
\\sim C16A \\sim C16B \\sim C16B \\sim C17A \\sim C17A \\sim C17B \\sim C17B
\\sim C18A \\sim C18A \\sim C18B \\sim C18B \\sim C19A \\sim C19A \\sim C19B
\\sim C19B \\sim C20A \\sim C20A \\sim C20B \\sim C20B \\sim C21A \\sim C21A
\\sim C21B \\sim C21B \\sim C22A \\sim C22B \\sim C22B \\sim C23B \\sim C23B
\\sim C23B \\sim C24B \\sim C24B \\sim Cl1 \\sim Cl2 \\sim O1W: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.002
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.002
6. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(O1B)=Sof(O2B)=
 Sof(N3B)=Sof(H3B)=Sof(N4B)=Sof(H4B)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=
 Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C10B)=
 Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(C14B)=Sof(H14B)=
 Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(C18B)=
 Sof(H18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=
 Sof(H22B)=Sof(C23B)=Sof(C24B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O1A)=Sof(O2A)=
 Sof(N3A)=Sof(H3A)=Sof(N4A)=Sof(H4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(C14A)=Sof(H14A)=
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(C18A)=
 Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(H22A)=Sof(C23A)=Sof(C24A)=FVAR(1)
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=
 Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=1-FVAR(2)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=
 Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=FVAR(2)
 Fixed Sof: H1WA(0.5) H1WB(0.5) H2WA(0.5) H2WB(0.5)
7.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
7.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3A(H3AA,
 H3AB), C3B(H3BA,H3BB), C4A(H4AA,H4AB), C4B(H4BA,H4BB), C5A(H5AA,H5AB),
 C5B(H5BA,H5BB), C7A(H7AA,H7AB), C7B(H7BA,H7BB), C9A(H9AA,H9AB), C9B(H9BA,H9BB),
  C16A(H16A,H16B), C16B(H16C,H16D)
7.c Aromatic/amide H refined with riding coordinates:
 N3A(H3A), N3B(H3B), N4A(H4A), N4B(H4B), C11A(H11A), C11B(H11B), C12A(H12A),
 C12B(H12B), C14A(H14A), C14B(H14B), C15A(H15A), C15B(H15B), C18A(H18A),
 C18B(H18B), C19A(H19A), C19B(H19B), C21A(H21A), C21B(H21B), C22A(H22A),
 C22B(H22B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.250000 0.33316(4) 0.250000 0.0314(4) Uani 1 2 d S TU P A .
F1A F 0.522(3) 0.0492(9) 0.2226(17) 0.138(6) Uani 0.463(5) 1 d D U . A 1
F1B F 0.530(2) 0.0739(8) 0.7184(18) 0.122(3) Uani 0.537(5) 1 d D U . A 2
F2A F 0.695(2) 0.0293(9) 0.396(3) 0.139(6) Uani 0.463(5) 1 d D U . A 1
F2B F 0.453(2) 0.0428(8) 0.5324(18) 0.123(3) Uani 0.537(5) 1 d D U . A 2
F3A F 0.495(3) 0.0208(8) 0.378(3) 0.138(6) Uani 0.463(5) 1 d D U . A 1
F3B F 0.658(2) 0.0282(6) 0.671(2) 0.121(4) Uani 0.537(5) 1 d D U . A 2
F4A F 0.281(3) 0.0343(9) 0.509(2) 0.123(3) Uani 0.463(5) 1 d D U . A 1
F4B F 0.139(2) 0.0648(8) 0.270(2) 0.136(5) Uani 0.537(5) 1 d D U . A 2
F5A F 0.168(2) 0.0226(8) 0.612(2) 0.124(4) Uani 0.463(5) 1 d D U . A 1
F5B F -0.071(2) 0.0591(8) 0.2262(17) 0.135(5) Uani 0.537(5) 1 d D U . A 2
F6A F 0.365(2) 0.0558(9) 0.704(2) 0.123(3) Uani 0.463(5) 1 d D U . A 1
F6B F 0.079(3) 0.0178(5) 0.3815(18) 0.136(5) Uani 0.537(5) 1 d D U . A 2
O1A O 0.100(2) 0.3023(7) 0.3325(17) 0.035(3) Uani 0.463(5) 1 d . U . A 1
O1B O 0.0222(19) 0.2999(7) 0.1749(15) 0.040(4) Uani 0.537(5) 1 d . U . A 2
O2A O 0.4268(19) 0.2999(7) 0.4464(16) 0.030(3) Uani 0.463(5) 1 d . U . A 1
O2B O 0.2721(18) 0.2983(7) 0.4468(15) 0.038(3) Uani 0.537(5) 1 d . U . A 2
N1B N 0.1879(10) 0.3960(4) 0.3951(9) 0.035(2) Uani 1 1 d D U . . .
N2B N 0.4539(10) 0.3961(4) 0.3901(9) 0.032(2) Uani 1 1 d D U . . .
N3A N 0.654(2) 0.2890(7) 0.5741(19) 0.034(3) Uani 0.463(5) 1 d D U . A 1
H3A H 0.737767 0.301899 0.601902 0.040 Uiso 0.463(5) 1 calc R . . A 1
N3B N 0.168(2) 0.2880(7) 0.5774(18) 0.041(3) Uani 0.537(5) 1 d D U . A 2
H3B H 0.108866 0.300418 0.602075 0.049 Uiso 0.537(5) 1 calc R . . A 2
N4A N 0.045(2) 0.2939(8) 0.498(2) 0.037(3) Uani 0.463(5) 1 d D U . A 1
H4A H 0.054574 0.305817 0.573061 0.044 Uiso 0.463(5) 1 calc R . . A 1
N4B N 0.693(2) 0.2907(7) 0.4862(19) 0.040(3) Uani 0.537(5) 1 d D U . A 2
H4B H 0.758236 0.303748 0.558463 0.048 Uiso 0.537(5) 1 calc R . . A 2
C1A C 0.032(4) 0.4394(12) 0.189(2) 0.041(5) Uani 0.518(18) 1 d D U . A 1
H1AA H 0.101317 0.466008 0.200619 0.049 Uiso 0.518(18) 1 calc R . . A 1
H1AB H -0.061488 0.454781 0.141439 0.049 Uiso 0.518(18) 1 calc R . . A 1
C1B C -0.015(3) 0.4200(13) 0.187(2) 0.039(5) Uani 0.482(18) 1 d D U . A 2
H1BA H -0.074244 0.394967 0.202109 0.047 Uiso 0.482(18) 1 calc R . . A 2
H1BB H -0.074005 0.449010 0.138123 0.047 Uiso 0.482(18) 1 calc R . . A 2
C2A C 0.052(2) 0.4219(12) 0.319(2) 0.039(4) Uani 0.518(18) 1 d D U . A 1
H2AA H -0.023640 0.398137 0.306706 0.047 Uiso 0.518(18) 1 calc R . . A 1
H2AB H 0.046028 0.451570 0.368311 0.047 Uiso 0.518(18) 1 calc R . . A 1
C2B C 0.096(3) 0.4382(9) 0.314(2) 0.040(4) Uani 0.482(18) 1 d D U . A 2
H2BA H 0.052989 0.455205 0.362602 0.049 Uiso 0.482(18) 1 calc R . . A 2
H2BB H 0.153926 0.463770 0.297965 0.049 Uiso 0.482(18) 1 calc R . . A 2
C3A C 0.2968(19) 0.4362(8) 0.459(2) 0.033(4) Uani 0.518(18) 1 d D U . A 1
H3AA H 0.278868 0.464621 0.397313 0.040 Uiso 0.518(18) 1 calc R . . A 1
H3AB H 0.289457 0.449656 0.535293 0.040 Uiso 0.518(18) 1 calc R . . A 1
C3B C 0.316(2) 0.4141(11) 0.5067(19) 0.033(3) Uani 0.482(18) 1 d D U . A 2
H3BA H 0.360916 0.385602 0.567531 0.040 Uiso 0.482(18) 1 calc R . . A 2
H3BB H 0.293238 0.440942 0.553551 0.040 Uiso 0.482(18) 1 calc R . . A 2
C4A C 0.440(2) 0.4171(11) 0.5012(18) 0.034(3) Uani 0.518(18) 1 d D U . A 1
H4AA H 0.506624 0.445220 0.540737 0.040 Uiso 0.518(18) 1 calc R . . A 1
H4AB H 0.460898 0.390292 0.567726 0.040 Uiso 0.518(18) 1 calc R . . A 1
C4B C 0.414(3) 0.4348(8) 0.461(3) 0.031(4) Uani 0.482(18) 1 d D U . A 2
H4BA H 0.498468 0.447213 0.536489 0.037 Uiso 0.482(18) 1 calc R . . A 2
H4BB H 0.369918 0.464091 0.402913 0.037 Uiso 0.482(18) 1 calc R . . A 2
C5A C 0.580(2) 0.3632(8) 0.439(3) 0.031(4) Uani 0.463(5) 1 d D U . A 1
H5AA H 0.604242 0.355271 0.368640 0.037 Uiso 0.463(5) 1 calc R . . A 1
H5AB H 0.660115 0.380822 0.509645 0.037 Uiso 0.463(5) 1 calc R . . A 1
C5B C 0.563(2) 0.3636(8) 0.4896(18) 0.035(3) Uani 0.537(5) 1 d D U . A 2
H5BA H 0.653018 0.381835 0.527411 0.042 Uiso 0.537(5) 1 calc R . . A 2
H5BB H 0.538719 0.355996 0.560264 0.042 Uiso 0.537(5) 1 calc R . . A 2
C6A C 0.548(2) 0.3154(9) 0.490(2) 0.031(3) Uani 0.463(5) 1 d D U . A 1
C6B C 0.575(2) 0.3156(8) 0.429(2) 0.033(3) Uani 0.537(5) 1 d D U . A 2
C7A C 0.189(3) 0.3641(8) 0.5028(19) 0.033(3) Uani 0.463(5) 1 d D U . A 1
H7AA H 0.285308 0.353968 0.563738 0.040 Uiso 0.463(5) 1 calc R . . A 1
H7AB H 0.149205 0.383142 0.551325 0.040 Uiso 0.463(5) 1 calc R . . A 1
C7B C 0.112(2) 0.3611(7) 0.443(2) 0.036(3) Uani 0.537(5) 1 d D U . A 2
H7BA H 0.099890 0.377743 0.513548 0.044 Uiso 0.537(5) 1 calc R . . A 2
H7BB H 0.018554 0.353535 0.371228 0.044 Uiso 0.537(5) 1 calc R . . A 2
C8A C 0.103(3) 0.3187(10) 0.439(2) 0.037(3) Uani 0.463(5) 1 d D U . A 1
C8B C 0.191(3) 0.3130(8) 0.491(2) 0.034(3) Uani 0.537(5) 1 d D U . A 2
C9A C -0.036(3) 0.2478(7) 0.448(3) 0.049(4) Uani 0.463(5) 1 d D U . A 1
H9AA H -0.081143 0.249295 0.352345 0.059 Uiso 0.463(5) 1 calc R . . A 1
H9AB H -0.109936 0.247070 0.475526 0.059 Uiso 0.463(5) 1 calc R . . A 1
C9B C 0.238(3) 0.2409(7) 0.6334(19) 0.052(4) Uani 0.537(5) 1 d D U . A 2
H9BA H 0.240284 0.236676 0.719164 0.062 Uiso 0.537(5) 1 calc R . . A 2
H9BB H 0.335377 0.243530 0.648194 0.062 Uiso 0.537(5) 1 calc R . . A 2
C10A C 0.045(2) 0.1986(7) 0.491(3) 0.061(4) Uani 0.463(5) 1 d D U . A 1
C10B C 0.174(3) 0.1938(7) 0.5535(17) 0.064(4) Uani 0.537(5) 1 d D U . A 2
C11A C -0.016(3) 0.1564(8) 0.514(3) 0.072(6) Uani 0.463(5) 1 d D U . A 1
H11A H -0.105260 0.159176 0.510626 0.086 Uiso 0.463(5) 1 calc R . . A 1
C11B C 0.082(3) 0.1970(6) 0.4230(17) 0.062(4) Uani 0.537(5) 1 d D U . A 2
H11B H 0.056374 0.229183 0.381622 0.075 Uiso 0.537(5) 1 calc R . . A 2
C12A C 0.052(3) 0.1100(8) 0.542(4) 0.085(5) Uani 0.463(5) 1 d D U . A 1
H12A H 0.008098 0.080444 0.552746 0.102 Uiso 0.463(5) 1 calc R . . A 1
C12B C 0.028(3) 0.1526(7) 0.3530(18) 0.073(5) Uani 0.537(5) 1 d D U . A 2
H12B H -0.039401 0.154413 0.264398 0.087 Uiso 0.537(5) 1 calc R . . A 2
C13A C 0.185(3) 0.1071(7) 0.555(3) 0.091(4) Uani 0.463(5) 1 d D U . A 1
C13B C 0.072(3) 0.1059(6) 0.4127(17) 0.094(4) Uani 0.537(5) 1 d D U . A 2
C14A C 0.252(2) 0.1504(9) 0.546(3) 0.077(4) Uani 0.463(5) 1 d D U . A 1
H14A H 0.346931 0.148808 0.563489 0.092 Uiso 0.463(5) 1 calc R . . A 1
C14B C 0.152(3) 0.1031(7) 0.5452(19) 0.091(4) Uani 0.537(5) 1 d D U . A 2
H14B H 0.169327 0.071140 0.588183 0.109 Uiso 0.537(5) 1 calc R . . A 2
C15A C 0.181(2) 0.1959(7) 0.510(2) 0.064(4) Uani 0.463(5) 1 d D U . A 1
H15A H 0.225096 0.225441 0.499457 0.077 Uiso 0.463(5) 1 calc R . . A 1
C15B C 0.207(3) 0.1472(7) 0.6153(17) 0.079(4) Uani 0.537(5) 1 d D U . A 2
H15B H 0.268198 0.145369 0.705661 0.095 Uiso 0.537(5) 1 calc R . . A 2
C16A C 0.640(4) 0.2402(7) 0.623(2) 0.046(4) Uani 0.463(5) 1 d D U . A 1
H16A H 0.559896 0.242075 0.641197 0.055 Uiso 0.463(5) 1 calc R . . A 1
H16B H 0.723761 0.235005 0.707127 0.055 Uiso 0.463(5) 1 calc R . . A 1
C16B C 0.725(3) 0.2437(7) 0.441(3) 0.054(4) Uani 0.537(5) 1 d D U . A 2
H16C H 0.825955 0.242705 0.467301 0.065 Uiso 0.537(5) 1 calc R . . A 2
H16D H 0.675320 0.243071 0.344911 0.065 Uiso 0.537(5) 1 calc R . . A 2
C17A C 0.623(4) 0.1930(7) 0.542(2) 0.064(4) Uani 0.463(5) 1 d D U . A 1
C17B C 0.686(3) 0.1969(6) 0.493(2) 0.061(4) Uani 0.537(5) 1 d D U . A 2
C18A C 0.635(5) 0.1461(7) 0.601(2) 0.080(4) Uani 0.463(5) 1 d D U . A 1
H18A H 0.661174 0.144136 0.690671 0.096 Uiso 0.463(5) 1 calc R . . A 1
C18B C 0.579(3) 0.1984(7) 0.526(3) 0.064(4) Uani 0.537(5) 1 d D U . A 2
H18B H 0.530631 0.229461 0.517913 0.077 Uiso 0.537(5) 1 calc R . . A 2
C19A C 0.609(5) 0.1021(7) 0.528(2) 0.095(4) Uani 0.463(5) 1 d D U . A 1
H19A H 0.611352 0.070148 0.567516 0.113 Uiso 0.463(5) 1 calc R . . A 1
C19B C 0.541(3) 0.1551(8) 0.569(3) 0.078(4) Uani 0.537(5) 1 d D U . A 2
H19B H 0.466224 0.156281 0.591143 0.093 Uiso 0.537(5) 1 calc R . . A 2
C20A C 0.579(4) 0.1045(7) 0.399(2) 0.100(5) Uani 0.463(5) 1 d D U . A 1
C20B C 0.611(3) 0.1103(7) 0.581(2) 0.090(4) Uani 0.537(5) 1 d D U . A 2
C21A C 0.564(4) 0.1517(8) 0.340(2) 0.083(6) Uani 0.463(5) 1 d D U . A 1
H21A H 0.537922 0.153685 0.250032 0.100 Uiso 0.463(5) 1 calc R . . A 1
C21B C 0.721(3) 0.1086(7) 0.551(3) 0.082(4) Uani 0.537(5) 1 d D U . A 2
H21B H 0.769736 0.077684 0.559959 0.098 Uiso 0.537(5) 1 calc R . . A 2
C22A C 0.588(3) 0.1959(7) 0.412(2) 0.065(4) Uani 0.463(5) 1 d D U . A 1
H22A H 0.579702 0.228115 0.371990 0.078 Uiso 0.463(5) 1 calc R . . A 1
C22B C 0.758(2) 0.1521(7) 0.507(2) 0.065(5) Uani 0.537(5) 1 d D U . A 2
H22B H 0.833754 0.151151 0.486397 0.078 Uiso 0.537(5) 1 calc R . . A 2
C23A C 0.246(2) 0.0576(10) 0.5931(17) 0.122(3) Uani 0.463(5) 1 d D U . A 1
C23B C 0.0555(19) 0.0641(8) 0.3273(19) 0.135(5) Uani 0.537(5) 1 d D U . A 2
C24A C 0.573(2) 0.0537(10) 0.3515(16) 0.138(6) Uani 0.463(5) 1 d D U . A 1
C24B C 0.5655(17) 0.0662(9) 0.6234(16) 0.121(3) Uani 0.537(5) 1 d D U . A 2
Cl1 Cl -0.250000 0.34627(18) 0.250000 0.0431(12) Uani 1 2 d S TU P . .
Cl2 Cl -0.0209(4) 0.32333(16) 0.7182(3) 0.0532(10) Uani 1 1 d . U . . .
O1W O 0.750000 0.4603(8) 0.750000 0.086(6) Uani 1 2 d DS TU P . .
H1WA H 0.683830 0.456012 0.771790 0.129 Uiso 0.5 1 d DR . . . .
H1WB H 0.771430 0.429702 0.737080 0.129 Uiso 0.5 1 d DR . . . .
O2W O 0.250000 0.4785(6) 0.750000 0.091(7) Uani 1 2 d DS TU P . .
H2WA H 0.175100 0.452913 0.714360 0.136 Uiso 0.5 1 d DR . . . .
H2WB H 0.315460 0.460183 0.761170 0.136 Uiso 0.5 1 d DR . . . .
O3W O -0.3297(14) 0.4443(5) 0.0705(10) 0.065(3) Uani 1 1 d D U . . .
H3WA H -0.314283 0.416127 0.114560 0.097 Uiso 1 1 d DR . . . .
H3WB H -0.365733 0.466637 0.101550 0.097 Uiso 1 1 d DR . . . .
O4W O -0.013(2) 0.4375(5) 0.6855(12) 0.116(7) Uani 1 1 d D U . . .
H4WA H -0.058836 0.441653 0.601959 0.174 Uiso 1 1 d DR . . . .
H4WB H 0.009574 0.405613 0.702569 0.174 Uiso 1 1 d DR . . . .
O5W O 0.250000 0.2359(5) 0.250000 0.042(3) Uani 1 2 d S TU P A .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1A 2.380(19) . ?
Gd1 O1A 2.380(19) 2 ?
Gd1 O1B 2.378(18) . ?
Gd1 O1B 2.378(18) 2 ?
Gd1 O2A 2.371(17) 2 ?
Gd1 O2A 2.371(17) . ?
Gd1 O2B 2.366(16) 2 ?
Gd1 O2B 2.366(16) . ?
Gd1 N1B 2.654(10) 2 ?
Gd1 N2B 2.641(10) 2 ?
Gd1 N2B 2.641(10) . ?
Gd1 O5W 2.557(13) . ?
F1A C24A 1.340(13) . ?
F1B C24B 1.340(13) . ?
F2A C24A 1.340(13) . ?
F2B C24B 1.340(13) . ?
F3A C24A 1.341(13) . ?
F3B C24B 1.339(13) . ?
F4A C23A 1.340(13) . ?
F4B C23B 1.341(13) . ?
F5A C23A 1.340(13) . ?
F5B C23B 1.340(13) . ?
F6A C23A 1.339(13) . ?
F6B C23B 1.339(13) . ?
O1A C8A 1.28(3) . ?
O1B C6B 1.25(3) 2 ?
O2A C6A 1.24(3) . ?
O2B C8B 1.26(3) . ?
N1B C2A 1.490(15) . ?
N1B C2B 1.500(15) . ?
N1B C3A 1.503(15) . ?
N1B C3B 1.480(15) . ?
N1B C7A 1.496(15) . ?
N1B C7B 1.498(15) . ?
N2B C1A 1.51(3) 2 ?
N2B C1B 1.47(3) 2 ?
N2B C4A 1.473(15) . ?
N2B C4B 1.490(15) . ?
N2B C5A 1.496(15) . ?
N2B C5B 1.487(15) . ?
N3A H3A 0.8800 . ?
N3A C6A 1.32(2) . ?
N3A C16A 1.44(2) . ?
N3B H3B 0.8800 . ?
N3B C8B 1.313(19) . ?
N3B C9B 1.44(2) . ?
N4A H4A 0.8800 . ?
N4A C8A 1.31(2) . ?
N4A C9A 1.45(2) . ?
N4B H4B 0.8800 . ?
N4B C6B 1.314(19) . ?
N4B C16B 1.44(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.488(17) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.493(18) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.481(17) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.486(18) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.495(18) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.481(17) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.488(18) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.485(17) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.51(2) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.511(19) . ?
C10A C11A 1.384(14) . ?
C10A C15A 1.382(14) . ?
C10B C11B 1.381(13) . ?
C10B C15B 1.382(13) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.386(14) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.387(14) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.379(14) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.384(14) . ?
C13A C14A 1.383(14) . ?
C13A C23A 1.43(3) . ?
C13B C14B 1.379(14) . ?
C13B C23B 1.43(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.382(14) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.384(14) . ?
C15A H15A 0.9500 . ?
C15B H15B 0.9500 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.51(2) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.516(19) . ?
C17A C18A 1.384(14) . ?
C17A C22A 1.380(14) . ?
C17B C18B 1.378(14) . ?
C17B C22B 1.381(13) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.377(14) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.385(14) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.383(14) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.376(14) . ?
C20A C21A 1.391(14) . ?
C20A C24A 1.43(3) . ?
C20B C21B 1.383(14) . ?
C20B C24B 1.43(3) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.384(14) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.388(14) . ?
C22A H22A 0.9500 . ?
C22B H22B 0.9500 . ?
O1W H1WA 0.8701 . ?
O1W H1WA 0.8701 2_656 ?
O1W H1WB 0.8688 2_656 ?
O1W H1WB 0.8689 . ?
O2W H2WA 0.9866 . ?
O2W H2WB 0.8165 2_556 ?
O2W H2WB 0.8165 . ?
O3W H3WA 0.8705 . ?
O3W H3WB 0.8699 . ?
O4W H4WA 0.8694 . ?
O4W H4WB 0.8695 . ?

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
O1A Gd1 O1A 140.2(9) 2 . ?
O1A Gd1 N1B 152.4(5) . 2 ?
O1A Gd1 N1B 62.4(5) 2 2 ?
O1A Gd1 N2B 85.7(5) . 2 ?
O1A Gd1 N2B 85.7(5) 2 . ?
O1A Gd1 N2B 120.1(5) 2 2 ?
O1A Gd1 N2B 120.1(5) . . ?
O1A Gd1 O5W 70.1(5) 2 . ?
O1A Gd1 O5W 70.1(5) . . ?
O1B Gd1 N2B 64.5(5) 2 . ?
O1B Gd1 N2B 153.2(5) . . ?
O1B Gd1 O5W 68.4(4) . . ?
O1B Gd1 O5W 68.4(4) 2 . ?
O2A Gd1 O1A 83.7(6) 2 2 ?
O2A Gd1 O1A 83.7(6) . . ?
O2A Gd1 O1A 81.9(6) 2 . ?
O2A Gd1 O1A 81.9(6) . 2 ?
O2A Gd1 O1B 42.7(6) . 2 ?
O2A Gd1 O1B 117.6(6) 2 2 ?
O2A Gd1 O2A 136.8(9) . 2 ?
O2A Gd1 N1B 87.1(5) 2 2 ?
O2A Gd1 N1B 120.6(5) . 2 ?
O2A Gd1 N2B 154.4(5) 2 . ?
O2A Gd1 N2B 63.9(5) 2 2 ?
O2A Gd1 N2B 63.9(5) . . ?
O2A Gd1 N2B 154.4(5) . 2 ?
O2A Gd1 O5W 68.4(4) 2 . ?
O2A Gd1 O5W 68.4(4) . . ?
O2B Gd1 O1B 80.8(6) . . ?
O2B Gd1 O1B 82.8(6) 2 . ?
O2B Gd1 N2B 121.5(5) 2 . ?
O2B Gd1 N2B 87.9(5) . . ?
O2B Gd1 O5W 67.3(4) . . ?
O2B Gd1 O5W 67.3(4) 2 . ?
N2B Gd1 N1B 66.7(3) 2 2 ?
N2B Gd1 N1B 67.4(3) . 2 ?
N2B Gd1 N2B 102.4(4) . 2 ?
O5W Gd1 N1B 128.4(2) . 2 ?
O5W Gd1 N2B 128.8(2) . . ?
O5W Gd1 N2B 128.8(2) . 2 ?
C8A O1A Gd1 122.8(16) . . ?
C6B O1B Gd1 120.6(14) 2 . ?
C6A O2A Gd1 120.7(14) . . ?
C8B O2B Gd1 119.4(13) . . ?
C2A N1B Gd1 112.0(12) . . ?
C2A N1B C3A 108.1(16) . . ?
C2A N1B C7A 112.5(16) . . ?
C2B N1B Gd1 110.5(13) . . ?
C3A N1B Gd1 112.3(10) . . ?
C3B N1B Gd1 110.1(12) . . ?
C3B N1B C2B 113.4(17) . . ?
C3B N1B C7B 109.4(15) . . ?
C7A N1B Gd1 105.8(11) . . ?
C7A N1B C3A 106.0(15) . . ?
C7B N1B Gd1 101.3(10) . . ?
C7B N1B C2B 111.5(17) . . ?
C1A N2B Gd1 112.8(12) 2 . ?
C1B N2B Gd1 112.1(12) 2 . ?
C1B N2B C4B 111.7(17) 2 . ?
C1B N2B C5B 107.2(17) 2 . ?
C4A N2B Gd1 112.2(12) . . ?
C4A N2B C1A 109.3(16) . 2 ?
C4A N2B C5A 109.1(15) . . ?
C4B N2B Gd1 113.1(12) . . ?
C5A N2B Gd1 103.6(11) . . ?
C5A N2B C1A 109.7(17) . 2 ?
C5B N2B Gd1 105.2(11) . . ?
C5B N2B C4B 107.1(16) . . ?
C6A N3A H3A 118.4 . . ?
C6A N3A C16A 123(2) . . ?
C16A N3A H3A 118.4 . . ?
C8B N3B H3B 118.9 . . ?
C8B N3B C9B 122(2) . . ?
C9B N3B H3B 118.9 . . ?
C8A N4A H4A 118.2 . . ?
C8A N4A C9A 124(2) . . ?
C9A N4A H4A 118.2 . . ?
C6B N4B H4B 117.3 . . ?
C6B N4B C16B 125(2) . . ?
C16B N4B H4B 117.3 . . ?
N2B C1A H1AA 109.3 2 . ?
N2B C1A H1AB 109.3 2 . ?
H1AA C1A H1AB 107.9 . . ?
C2A C1A N2B 112(2) . 2 ?
C2A C1A H1AA 109.3 . . ?
C2A C1A H1AB 109.3 . . ?
N2B C1B H1BA 109.5 2 . ?
N2B C1B H1BB 109.5 2 . ?
N2B C1B C2B 111(3) 2 . ?
H1BA C1B H1BB 108.1 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
N1B C2A H2AA 109.0 . . ?
N1B C2A H2AB 109.0 . . ?
C1A C2A N1B 113.1(19) . . ?
C1A C2A H2AA 109.0 . . ?
C1A C2A H2AB 109.0 . . ?
H2AA C2A H2AB 107.8 . . ?
N1B C2B H2BA 109.1 . . ?
N1B C2B H2BB 109.1 . . ?
C1B C2B N1B 113(2) . . ?
C1B C2B H2BA 109.1 . . ?
C1B C2B H2BB 109.1 . . ?
H2BA C2B H2BB 107.8 . . ?
N1B C3A H3AA 109.0 . . ?
N1B C3A H3AB 109.0 . . ?
H3AA C3A H3AB 107.8 . . ?
C4A C3A N1B 113.0(18) . . ?
C4A C3A H3AA 109.0 . . ?
C4A C3A H3AB 109.0 . . ?
N1B C3B H3BA 109.6 . . ?
N1B C3B H3BB 109.6 . . ?
N1B C3B C4B 110.1(18) . . ?
H3BA C3B H3BB 108.1 . . ?
C4B C3B H3BA 109.6 . . ?
C4B C3B H3BB 109.6 . . ?
N2B C4A C3A 110.5(17) . . ?
N2B C4A H4AA 109.6 . . ?
N2B C4A H4AB 109.6 . . ?
C3A C4A H4AA 109.6 . . ?
C3A C4A H4AB 109.6 . . ?
H4AA C4A H4AB 108.1 . . ?
N2B C4B H4BA 109.1 . . ?
N2B C4B H4BB 109.1 . . ?
C3B C4B N2B 112.5(18) . . ?
C3B C4B H4BA 109.1 . . ?
C3B C4B H4BB 109.1 . . ?
H4BA C4B H4BB 107.8 . . ?
N2B C5A H5AA 110.3 . . ?
N2B C5A H5AB 110.3 . . ?
H5AA C5A H5AB 108.5 . . ?
C6A C5A N2B 107.2(16) . . ?
C6A C5A H5AA 110.3 . . ?
C6A C5A H5AB 110.3 . . ?
N2B C5B H5BA 109.8 . . ?
N2B C5B H5BB 109.8 . . ?
H5BA C5B H5BB 108.2 . . ?
C6B C5B N2B 109.5(14) . . ?
C6B C5B H5BA 109.8 . . ?
C6B C5B H5BB 109.8 . . ?
O2A C6A N3A 122(2) . . ?
O2A C6A C5A 120.9(19) . . ?
N3A C6A C5A 116.6(19) . . ?
O1B C6B N4B 121.3(19) 2 . ?
O1B C6B C5B 121.2(18) 2 . ?
N4B C6B C5B 117.4(18) . . ?
N1B C7A H7AA 110.7 . . ?
N1B C7A H7AB 110.7 . . ?
H7AA C7A H7AB 108.8 . . ?
C8A C7A N1B 105.4(16) . . ?
C8A C7A H7AA 110.7 . . ?
C8A C7A H7AB 110.7 . . ?
N1B C7B H7BA 109.7 . . ?
N1B C7B H7BB 109.7 . . ?
H7BA C7B H7BB 108.2 . . ?
C8B C7B N1B 109.8(15) . . ?
C8B C7B H7BA 109.7 . . ?
C8B C7B H7BB 109.7 . . ?
O1A C8A N4A 122(2) . . ?
O1A C8A C7A 119(2) . . ?
N4A C8A C7A 119(2) . . ?
O2B C8B N3B 124(2) . . ?
O2B C8B C7B 119.9(17) . . ?
N3B C8B C7B 115.8(18) . . ?
N4A C9A H9AA 108.4 . . ?
N4A C9A H9AB 108.4 . . ?
N4A C9A C10A 115(2) . . ?
H9AA C9A H9AB 107.5 . . ?
C10A C9A H9AA 108.4 . . ?
C10A C9A H9AB 108.4 . . ?
N3B C9B H9BA 108.4 . . ?
N3B C9B H9BB 108.4 . . ?
N3B C9B C10B 115.4(18) . . ?
H9BA C9B H9BB 107.5 . . ?
C10B C9B H9BA 108.4 . . ?
C10B C9B H9BB 108.4 . . ?
C11A C10A C9A 119.2(14) . . ?
C15A C10A C9A 120.8(14) . . ?
C15A C10A C11A 120.0(10) . . ?
C11B C10B C9B 121.4(13) . . ?
C11B C10B C15B 120.5(9) . . ?
C15B C10B C9B 118.1(13) . . ?
C10A C11A H11A 120.2 . . ?
C10A C11A C12A 119.7(11) . . ?
C12A C11A H11A 120.2 . . ?
C10B C11B H11B 120.3 . . ?
C10B C11B C12B 119.4(10) . . ?
C12B C11B H11B 120.3 . . ?
C11A C12A H12A 120.2 . . ?
C13A C12A C11A 119.7(11) . . ?
C13A C12A H12A 120.2 . . ?
C11B C12B H12B 120.1 . . ?
C13B C12B C11B 119.8(10) . . ?
C13B C12B H12B 120.1 . . ?
C12A C13A C14A 120.5(10) . . ?
C12A C13A C23A 113.4(14) . . ?
C14A C13A C23A 125.7(14) . . ?
C12B C13B C23B 115.4(13) . . ?
C14B C13B C12B 120.1(10) . . ?
C14B C13B C23B 122.9(13) . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A C13A 119.5(11) . . ?
C15A C14A H14A 120.3 . . ?
C13B C14B H14B 120.2 . . ?
C13B C14B C15B 119.5(11) . . ?
C15B C14B H14B 120.2 . . ?
C10A C15A H15A 120.0 . . ?
C14A C15A C10A 120.1(11) . . ?
C14A C15A H15A 119.9 . . ?
C10B C15B C14B 119.9(10) . . ?
C10B C15B H15B 120.1 . . ?
C14B C15B H15B 120.1 . . ?
N3A C16A H16A 107.4 . . ?
N3A C16A H16B 107.4 . . ?
N3A C16A C17A 119.7(18) . . ?
H16A C16A H16B 106.9 . . ?
C17A C16A H16A 107.4 . . ?
C17A C16A H16B 107.4 . . ?
N4B C16B H16C 109.0 . . ?
N4B C16B H16D 109.0 . . ?
N4B C16B C17B 113.1(17) . . ?
H16C C16B H16D 107.8 . . ?
C17B C16B H16C 109.0 . . ?
C17B C16B H16D 109.0 . . ?
C18A C17A C16A 118.2(14) . . ?
C22A C17A C16A 121.7(14) . . ?
C22A C17A C18A 120.0(10) . . ?
C18B C17B C16B 120.7(14) . . ?
C18B C17B C22B 119.9(9) . . ?
C22B C17B C16B 119.4(14) . . ?
C17A C18A H18A 119.9 . . ?
C19A C18A C17A 120.2(11) . . ?
C19A C18A H18A 119.9 . . ?
C17B C18B H18B 119.8 . . ?
C17B C18B C19B 120.4(10) . . ?
C19B C18B H18B 119.8 . . ?
C18A C19A H19A 119.9 . . ?
C18A C19A C20A 120.2(11) . . ?
C20A C19A H19A 119.9 . . ?
C18B C19B H19B 120.2 . . ?
C20B C19B C18B 119.6(10) . . ?
C20B C19B H19B 120.2 . . ?
C19A C20A C21A 119.3(10) . . ?
C19A C20A C24A 108.9(13) . . ?
C21A C20A C24A 131.8(14) . . ?
C19B C20B C21B 120.4(10) . . ?
C19B C20B C24B 117.5(13) . . ?
C21B C20B C24B 122.1(13) . . ?
C20A C21A H21A 119.8 . . ?
C22A C21A C20A 120.4(10) . . ?
C22A C21A H21A 119.8 . . ?
C20B C21B H21B 120.1 . . ?
C20B C21B C22B 119.8(10) . . ?
C22B C21B H21B 120.1 . . ?
C17A C22A C21A 119.7(10) . . ?
C17A C22A H22A 120.1 . . ?
C21A C22A H22A 120.1 . . ?
C17B C22B C21B 119.8(10) . . ?
C17B C22B H22B 120.1 . . ?
C21B C22B H22B 120.1 . . ?
F4A C23A F5A 102.6(13) . . ?
F4A C23A C13A 115.7(11) . . ?
F5A C23A C13A 115.7(11) . . ?
F6A C23A F4A 102.6(13) . . ?
F6A C23A F5A 102.6(13) . . ?
F6A C23A C13A 115.7(11) . . ?
F4B C23B C13B 115.7(11) . . ?
F5B C23B F4B 102.6(13) . . ?
F5B C23B C13B 115.6(11) . . ?
F6B C23B F4B 102.7(13) . . ?
F6B C23B F5B 102.6(13) . . ?
F6B C23B C13B 115.7(11) . . ?
F1A C24A F2A 102.6(13) . . ?
F1A C24A F3A 102.5(13) . . ?
F1A C24A C20A 115.7(11) . . ?
F2A C24A F3A 102.6(13) . . ?
F2A C24A C20A 115.7(11) . . ?
F3A C24A C20A 115.8(11) . . ?
F1B C24B C20B 115.7(11) . . ?
F2B C24B F1B 102.5(13) . . ?
F2B C24B C20B 115.6(11) . . ?
F3B C24B F1B 102.7(13) . . ?
F3B C24B F2B 102.8(13) . . ?
F3B C24B C20B 115.6(11) . . ?
H1WA O1W H1WA 165.1 . 2_656 ?
H1WA O1W H1WB 104.5 2_656 2_656 ?
H1WA O1W H1WB 104.5 . . ?
H1WA O1W H1WB 60.6 . 2_656 ?
H1WB O1W H1WA 60.6 . 2_656 ?
H1WB O1W H1WB 44.5 . 2_656 ?
H2WA O2W H2WB 98.9 . . ?
H2WA O2W H2WB 17.2 . 2_556 ?
H2WB O2W H2WB 108.0 . 2_556 ?
H3WA O3W H3WB 109.4 . . ?
H4WA O4W H4WB 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.910(3)
2 0.090(3)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_amali_gdiiime_2
_database_code_depnum_ccdc_archive 'CCDC 1991783'
loop_
_audit_author_name
_audit_author_address
'Cassandra Ward'
;Wayne State University
United States of America
;
_audit_update_record             
;
2020-03-20 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_amali_gdiiime_2     
;
PROBLEM: D-H Without Acceptor       O3W      --H3WA     .     Please Check 
RESPONSE: This alert is about the hydrogen atom on the water molecule 
coordinating with the metal center. The location of the hydrogen atoms 
of the water molecules could not be determined using difference Fourier
 maps, so the water hydrogens were constrained with idealized geometry. 
There could be H-bonding with the disorder iodide anion (I1) or there may 
be sterical reasons in the ligand that may preclude the H-bond to form.
;
# end Validation Reply Form
_audit_creation_date             2020-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H66 Gd N8 O5, 2.95(I), H2 I0.05 O, H2 O'
_chemical_formula_sum            'C48 H70 Gd I3 N8 O7'
_chemical_formula_weight         1409.07
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.2967(7)
_cell_length_b                   11.2692(5)
_cell_length_c                   15.7712(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.312(2)
_cell_angle_gamma                90
_cell_volume                     2718.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.616
_shelx_estimated_absorpt_T_min   0.512
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_T_max  0.2098
_exptl_absorpt_correction_T_min  0.1743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0618 before and 0.0556 after correction. The Ratio of minimum to maximum transmission is 0.8308. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60168
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.785
_diffrn_reflns_theta_min         1.860
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                11420
_reflns_number_total             13946
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Flack x determined using 4449 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         13946
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0729
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H2WA-H2WB = H1WB_$1-H1WA_$1 = H3WB_$1-H3WA_$1
 1.34 with sigma of 0.02
 O3W-H3WA = O3W-H3WB = O2W_$2-H2WB_$2 = O2W_$2-H2WA_$2 = O1W-H1WA = O1W-H1WB
 0.84 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(I1')
Uanis(I2) = Uanis(I2')
Uanis(I3) = Uanis(I3')
4. Others
 Sof(I1')=1-FVAR(1)
 Sof(I1)=FVAR(1)
 Sof(I2')=1-FVAR(2)
 Sof(I2)=FVAR(2)
 Sof(I3')=1-FVAR(3)
 Sof(I3)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B),
 C16(H16A,H16B), C17(H17A,H17B), C25(H25A,H25B), C33(H33A,H33B), C41(H41A,H41B)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), N7(H7), N8(H8), C19(H19), C20(H20), C22(H22), C23(H23),
 C27(H27), C28(H28), C30(H30), C31(H31), C35(H35), C36(H36), C38(H38), C39(H39),
  C43(H43), C44(H44), C46(H46), C47(H47)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C48(H48A,H48B,
 H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.24130(2) 0.60008(4) 0.23727(2) 0.01519(8) Uani 1 1 d . . . . .
O1 O 0.2784(3) 0.5110(4) 0.3672(3) 0.0223(12) Uani 1 1 d . . . . .
O2 O 0.0951(3) 0.5638(4) 0.2780(3) 0.0243(12) Uani 1 1 d . . . . .
O3 O 0.1883(3) 0.5611(4) 0.0987(3) 0.0206(11) Uani 1 1 d . . . . .
O4 O 0.3686(3) 0.5026(4) 0.1930(3) 0.0195(11) Uani 1 1 d . . . . .
N1 N 0.2136(4) 0.7376(6) 0.3701(4) 0.0233(14) Uani 1 1 d . . . . .
N2 N 0.1333(4) 0.7761(5) 0.1998(4) 0.0215(14) Uani 1 1 d . . . . .
N3 N 0.3069(4) 0.7418(5) 0.1199(4) 0.0196(14) Uani 1 1 d . . . . .
N4 N 0.3869(4) 0.7056(5) 0.2900(4) 0.0199(14) Uani 1 1 d . . . . .
N5 N 0.2794(4) 0.4975(6) 0.5088(4) 0.0349(18) Uani 1 1 d . . . . .
H5 H 0.262334 0.527259 0.557533 0.042 Uiso 1 1 calc R . . . .
N6 N -0.0492(3) 0.6050(7) 0.2785(4) 0.0263(14) Uani 1 1 d . . . . .
H6 H -0.091337 0.651006 0.259271 0.032 Uiso 1 1 calc R . . . .
N7 N 0.1912(4) 0.5770(6) -0.0427(4) 0.0256(16) Uani 1 1 d . . . . .
H7 H 0.215973 0.608678 -0.087587 0.031 Uiso 1 1 calc R . . . .
N8 N 0.5141(4) 0.4745(5) 0.1901(4) 0.0208(14) Uani 1 1 d . . . . .
H8 H 0.565885 0.494833 0.209739 0.025 Uiso 1 1 calc R . . . .
C1 C 0.1346(5) 0.8133(7) 0.3570(5) 0.0242(17) Uani 1 1 d . . . . .
H1A H 0.134341 0.877618 0.399775 0.029 Uiso 1 1 calc R . . . .
H1B H 0.081440 0.764663 0.365370 0.029 Uiso 1 1 calc R . . . .
C2 C 0.1326(5) 0.8672(6) 0.2689(5) 0.0241(18) Uani 1 1 d . . . . .
H2A H 0.079384 0.916508 0.262880 0.029 Uiso 1 1 calc R . . . .
H2B H 0.183910 0.919838 0.262240 0.029 Uiso 1 1 calc R . . . .
C3 C 0.1582(4) 0.8354(7) 0.1191(5) 0.0231(16) Uani 1 1 d . . . . .
H3A H 0.128368 0.913246 0.115170 0.028 Uiso 1 1 calc R . . . .
H3B H 0.138432 0.786309 0.070602 0.028 Uiso 1 1 calc R . . . .
C4 C 0.2567(5) 0.8539(6) 0.1137(5) 0.0213(16) Uani 1 1 d . . . . .
H4A H 0.270521 0.893117 0.059268 0.026 Uiso 1 1 calc R . . . .
H4B H 0.275432 0.907596 0.160066 0.026 Uiso 1 1 calc R . . . .
C5 C 0.3999(4) 0.7703(7) 0.1398(5) 0.0210(16) Uani 1 1 d . . . . .
H5A H 0.419097 0.837372 0.103899 0.025 Uiso 1 1 calc R . . . .
H5B H 0.436905 0.700847 0.126122 0.025 Uiso 1 1 calc R . . . .
C6 C 0.4128(5) 0.8027(6) 0.2322(5) 0.0203(16) Uani 1 1 d . . . . .
H6A H 0.475102 0.822333 0.242184 0.024 Uiso 1 1 calc R . . . .
H6B H 0.377774 0.874205 0.245146 0.024 Uiso 1 1 calc R . . . .
C7 C 0.3766(5) 0.7540(7) 0.3777(5) 0.0218(17) Uani 1 1 d . . . . .
H7A H 0.424577 0.810436 0.390109 0.026 Uiso 1 1 calc R . . . .
H7B H 0.380238 0.688330 0.419287 0.026 Uiso 1 1 calc R . . . .
C8 C 0.2888(5) 0.8171(7) 0.3866(5) 0.0257(17) Uani 1 1 d . . . . .
H8A H 0.284097 0.849683 0.444716 0.031 Uiso 1 1 calc R . . . .
H8B H 0.286550 0.884519 0.346404 0.031 Uiso 1 1 calc R . . . .
C9 C 0.2557(5) 0.5502(7) 0.4378(5) 0.0228(17) Uani 1 1 d . . . . .
C10 C 0.1976(5) 0.6580(7) 0.4430(5) 0.0257(18) Uani 1 1 d . . . . .
H10A H 0.135607 0.632961 0.442954 0.031 Uiso 1 1 calc R . . . .
H10B H 0.209520 0.701040 0.496507 0.031 Uiso 1 1 calc R . . . .
C11 C 0.0314(4) 0.6255(6) 0.2537(4) 0.0214(17) Uani 1 1 d . . . . .
C12 C 0.0450(5) 0.7223(6) 0.1891(5) 0.0240(18) Uani 1 1 d . . . . .
H12A H 0.039223 0.688973 0.131299 0.029 Uiso 1 1 calc R . . . .
H12B H -0.000285 0.784279 0.196105 0.029 Uiso 1 1 calc R . . . .
C13 C 0.2225(4) 0.6022(7) 0.0340(4) 0.0205(14) Uani 1 1 d . . . . .
C14 C 0.3030(5) 0.6771(7) 0.0398(5) 0.0228(17) Uani 1 1 d . . . . .
H14A H 0.355268 0.625878 0.034679 0.027 Uiso 1 1 calc R . . . .
H14B H 0.303501 0.734339 -0.007868 0.027 Uiso 1 1 calc R . . . .
C15 C 0.4439(5) 0.5271(6) 0.2207(5) 0.0183(16) Uani 1 1 d . . . . .
C16 C 0.4559(4) 0.6127(7) 0.2919(4) 0.0189(15) Uani 1 1 d . . . . .
H16A H 0.453423 0.569598 0.346531 0.023 Uiso 1 1 calc R . . . .
H16B H 0.514072 0.650495 0.287512 0.023 Uiso 1 1 calc R . . . .
C17 C 0.3342(5) 0.3893(8) 0.5084(5) 0.035(2) Uani 1 1 d . . . . .
H17A H 0.310157 0.332223 0.466665 0.042 Uiso 1 1 calc R . . . .
H17B H 0.332030 0.351513 0.565080 0.042 Uiso 1 1 calc R . . . .
C18 C 0.4278(5) 0.4160(7) 0.4867(5) 0.0238(17) Uani 1 1 d . . . . .
C19 C 0.4704(5) 0.3530(7) 0.4240(5) 0.0264(18) Uani 1 1 d . . . . .
H19 H 0.440189 0.291049 0.395420 0.032 Uiso 1 1 calc R . . . .
C20 C 0.5558(5) 0.3780(7) 0.4019(5) 0.0263(18) Uani 1 1 d . . . . .
H20 H 0.583536 0.332670 0.358915 0.032 Uiso 1 1 calc R . . . .
C21 C 0.6017(5) 0.4693(7) 0.4423(5) 0.0281(19) Uani 1 1 d . . . . .
C22 C 0.5591(6) 0.5301(7) 0.5054(5) 0.030(2) Uani 1 1 d . . . . .
H22 H 0.589251 0.591938 0.534188 0.036 Uiso 1 1 calc R . . . .
C23 C 0.4751(5) 0.5049(7) 0.5283(5) 0.0266(19) Uani 1 1 d . . . . .
H23 H 0.448650 0.548273 0.573023 0.032 Uiso 1 1 calc R . . . .
C24 C 0.6937(6) 0.4996(9) 0.4170(6) 0.047(3) Uani 1 1 d . . . . .
H24A H 0.721641 0.429393 0.392402 0.071 Uiso 1 1 calc GR . . . .
H24B H 0.726758 0.525363 0.467058 0.071 Uiso 1 1 calc GR . . . .
H24C H 0.692531 0.563634 0.374971 0.071 Uiso 1 1 calc GR . . . .
C25 C -0.0715(5) 0.5091(7) 0.3367(5) 0.0286(19) Uani 1 1 d . . . . .
H25A H -0.037648 0.437362 0.321626 0.034 Uiso 1 1 calc R . . . .
H25B H -0.134404 0.489937 0.330389 0.034 Uiso 1 1 calc R . . . .
C26 C -0.0527(5) 0.5416(8) 0.4278(5) 0.0293(19) Uani 1 1 d . . . . .
C27 C 0.0070(6) 0.4775(9) 0.4756(6) 0.041(2) Uani 1 1 d . . . . .
H27 H 0.036816 0.411809 0.451492 0.049 Uiso 1 1 calc R . . . .
C28 C 0.0229(6) 0.5106(10) 0.5595(7) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.065453 0.467554 0.591037 0.057 Uiso 1 1 calc R . . . .
C29 C -0.0185(7) 0.5994(11) 0.5974(6) 0.057(3) Uani 1 1 d . . . . .
C30 C -0.0819(8) 0.6611(9) 0.5501(6) 0.057(3) Uani 1 1 d . . . . .
H30 H -0.114124 0.723062 0.576280 0.068 Uiso 1 1 calc R . . . .
C31 C -0.0983(6) 0.6331(8) 0.4657(6) 0.044(2) Uani 1 1 d . . . . .
H31 H -0.140639 0.676549 0.434150 0.053 Uiso 1 1 calc R . . . .
C32 C -0.0002(9) 0.6333(11) 0.6894(6) 0.087(5) Uani 1 1 d . . . . .
H32A H 0.033310 0.570010 0.717013 0.130 Uiso 1 1 calc GR . . . .
H32B H -0.055691 0.644570 0.719128 0.130 Uiso 1 1 calc GR . . . .
H32C H 0.033437 0.707293 0.691051 0.130 Uiso 1 1 calc GR . . . .
C33 C 0.1163(5) 0.4974(7) -0.0541(5) 0.0295(19) Uani 1 1 d . . . . .
H33A H 0.122492 0.429507 -0.014632 0.035 Uiso 1 1 calc R . . . .
H33B H 0.116916 0.465547 -0.112587 0.035 Uiso 1 1 calc R . . . .
C34 C 0.0287(5) 0.5576(7) -0.0385(5) 0.0254(18) Uani 1 1 d . . . . .
C35 C -0.0266(5) 0.5157(7) 0.0225(5) 0.0269(18) Uani 1 1 d . . . . .
H35 H -0.008684 0.452125 0.058135 0.032 Uiso 1 1 calc R . . . .
C36 C -0.1090(5) 0.5658(7) 0.0326(5) 0.031(2) Uani 1 1 d . . . . .
H36 H -0.146789 0.535680 0.075029 0.037 Uiso 1 1 calc R . . . .
C37 C -0.1370(5) 0.6590(8) -0.0182(5) 0.031(2) Uani 1 1 d . . . . .
C38 C -0.0794(5) 0.7011(8) -0.0781(6) 0.034(2) Uani 1 1 d . . . . .
H38 H -0.096772 0.765477 -0.113275 0.041 Uiso 1 1 calc R . . . .
C39 C 0.0028(5) 0.6523(8) -0.0886(5) 0.031(2) Uani 1 1 d . . . . .
H39 H 0.041314 0.683601 -0.130010 0.037 Uiso 1 1 calc R . . . .
C40 C -0.2282(5) 0.7099(9) -0.0105(6) 0.041(2) Uani 1 1 d . . . . .
H40A H -0.264810 0.655300 0.022040 0.061 Uiso 1 1 calc GR . . . .
H40B H -0.253396 0.720842 -0.067235 0.061 Uiso 1 1 calc GR . . . .
H40C H -0.225291 0.786689 0.018585 0.061 Uiso 1 1 calc GR . . . .
C41 C 0.5081(5) 0.3840(7) 0.1248(5) 0.0251(17) Uani 1 1 d . . . . .
H41A H 0.462024 0.326514 0.140605 0.030 Uiso 1 1 calc R . . . .
H41B H 0.564239 0.340428 0.122478 0.030 Uiso 1 1 calc R . . . .
C42 C 0.4877(5) 0.4325(7) 0.0380(5) 0.0239(18) Uani 1 1 d . . . . .
C43 C 0.4194(5) 0.3889(7) -0.0097(5) 0.0284(19) Uani 1 1 d . . . . .
H43 H 0.383672 0.327860 0.013059 0.034 Uiso 1 1 calc R . . . .
C44 C 0.4018(5) 0.4315(7) -0.0892(5) 0.030(2) Uani 1 1 d . . . . .
H44 H 0.354212 0.399267 -0.120484 0.036 Uiso 1 1 calc R . . . .
C45 C 0.4524(5) 0.5213(7) -0.1254(5) 0.0297(19) Uani 1 1 d . . . . .
C46 C 0.5212(5) 0.5669(7) -0.0764(5) 0.0286(19) Uani 1 1 d . . . . .
H46 H 0.556478 0.628570 -0.098979 0.034 Uiso 1 1 calc R . . . .
C47 C 0.5390(5) 0.5247(6) 0.0034(5) 0.0223(17) Uani 1 1 d . . . . .
H47 H 0.585863 0.557433 0.035518 0.027 Uiso 1 1 calc R . . . .
C48 C 0.4329(5) 0.5680(8) -0.2117(5) 0.038(2) Uani 1 1 d . . . . .
H48A H 0.395747 0.511441 -0.242305 0.057 Uiso 1 1 calc GR . . . .
H48B H 0.487676 0.579228 -0.242580 0.057 Uiso 1 1 calc GR . . . .
H48C H 0.402439 0.644248 -0.206927 0.057 Uiso 1 1 calc GR . . . .
I1 I 0.3061(2) 0.13396(11) 0.27856(15) 0.0289(4) Uani 0.818(11) 1 d . . P A 1
I2 I -0.20372(4) 0.83641(6) 0.26492(4) 0.03207(18) Uani 0.9460(13) 1 d . . P B
1
I3 I 0.22780(18) 0.82346(15) -0.18241(6) 0.0374(4) Uani 0.942(10) 1 d . . P C 1
I1' I 0.3313(7) 0.1419(6) 0.2635(5) 0.0289(4) Uani 0.182(11) 1 d . . P A 2
I2' I -0.2484(7) 0.7745(10) 0.2515(7) 0.03207(18) Uani 0.0540(13) 1 d . . P B 2
I3' I 0.256(2) 0.850(2) -0.1877(11) 0.0374(4) Uani 0.058(10) 1 d . . P C 2
O1W O 0.2334(6) 0.6200(7) 0.6552(4) 0.073(2) Uani 1 1 d D . . . .
H1WA H 0.217(9) 0.558(6) 0.683(7) 0.109 Uiso 1 1 d DR . . . .
H1WB H 0.240(9) 0.672(8) 0.694(6) 0.109 Uiso 1 1 d DR . . . .
O2W O -0.3276(4) 0.5973(7) 0.1922(5) 0.0581(18) Uani 1 1 d D . . . .
H2WA H -0.305(7) 0.664(5) 0.208(7) 0.087 Uiso 1 1 d DR . . . .
H2WB H -0.299(7) 0.548(7) 0.224(6) 0.087 Uiso 1 1 d DR . . . .
O3W O 0.2056(3) 0.3898(4) 0.2271(4) 0.0257(12) Uani 1 1 d D . . . .
H3WA H 0.161(3) 0.361(6) 0.258(5) 0.038 Uiso 1 1 d DR . . . .
H3WB H 0.244(3) 0.338(5) 0.237(5) 0.038 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.349(5) . ?
Gd1 O2 2.367(5) . ?
Gd1 O3 2.368(5) . ?
Gd1 O4 2.345(5) . ?
Gd1 N1 2.642(6) . ?
Gd1 N2 2.646(6) . ?
Gd1 N3 2.646(6) . ?
Gd1 N4 2.655(6) . ?
Gd1 O3W 2.437(5) . ?
O1 C9 1.249(9) . ?
O2 C11 1.256(8) . ?
O3 C13 1.239(8) . ?
O4 C15 1.260(8) . ?
N1 C1 1.492(9) . ?
N1 C8 1.480(9) . ?
N1 C10 1.480(9) . ?
N2 C2 1.496(9) . ?
N2 C3 1.489(9) . ?
N2 C12 1.490(9) . ?
N3 C4 1.482(9) . ?
N3 C5 1.490(8) . ?
N3 C14 1.460(9) . ?
N4 C6 1.479(9) . ?
N4 C7 1.496(9) . ?
N4 C16 1.486(8) . ?
N5 H5 0.8800 . ?
N5 C9 1.316(10) . ?
N5 C17 1.480(10) . ?
N6 H6 0.8800 . ?
N6 C11 1.315(8) . ?
N6 C25 1.459(10) . ?
N7 H7 0.8800 . ?
N7 C13 1.330(9) . ?
N7 C33 1.465(10) . ?
N8 H8 0.8800 . ?
N8 C15 1.321(9) . ?
N8 C41 1.452(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.517(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.513(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.507(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.508(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.495(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.490(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.505(11) . ?
C18 C19 1.382(11) . ?
C18 C23 1.398(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(11) . ?
C21 C22 1.375(11) . ?
C21 C24 1.503(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.366(11) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.509(11) . ?
C26 C27 1.384(12) . ?
C26 C31 1.382(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.328(15) . ?
C29 C30 1.405(15) . ?
C29 C32 1.524(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(13) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.524(10) . ?
C34 C35 1.369(11) . ?
C34 C39 1.384(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(11) . ?
C37 C38 1.380(11) . ?
C37 C40 1.513(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(11) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.505(11) . ?
C42 C43 1.375(11) . ?
C42 C47 1.413(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.368(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.397(12) . ?
C45 C46 1.401(11) . ?
C45 C48 1.488(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.371(11) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
I2' H2WA 1.66(4) . ?
O1W H1WA 0.86(3) . ?
O1W H1WB 0.85(3) . ?
O2W H2WA 0.86(3) . ?
O2W H2WB 0.87(3) . ?
O3W H3WA 0.90(3) . ?
O3W H3WB 0.84(3) . ?

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 O2 85.02(17) . . ?
O1 Gd1 O3 143.68(17) . . ?
O1 Gd1 N1 66.30(18) . . ?
O1 Gd1 N2 131.50(18) . . ?
O1 Gd1 N3 141.02(18) . . ?
O1 Gd1 N4 73.75(18) . . ?
O1 Gd1 O3W 72.23(18) . . ?
O2 Gd1 O3 84.22(17) . . ?
O2 Gd1 N1 74.35(18) . . ?
O2 Gd1 N2 66.46(17) . . ?
O2 Gd1 N3 131.08(17) . . ?
O2 Gd1 N4 141.74(18) . . ?
O2 Gd1 O3W 68.79(17) . . ?
O3 Gd1 N1 141.73(18) . . ?
O3 Gd1 N2 73.93(18) . . ?
O3 Gd1 N3 66.17(17) . . ?
O3 Gd1 N4 130.89(17) . . ?
O3 Gd1 O3W 71.52(17) . . ?
O4 Gd1 O1 82.12(17) . . ?
O4 Gd1 O2 141.96(17) . . ?
O4 Gd1 O3 85.33(16) . . ?
O4 Gd1 N1 130.38(18) . . ?
O4 Gd1 N2 143.39(18) . . ?
O4 Gd1 N3 75.84(18) . . ?
O4 Gd1 N4 66.82(17) . . ?
O4 Gd1 O3W 73.21(17) . . ?
N1 Gd1 N2 68.56(19) . . ?
N1 Gd1 N3 105.28(19) . . ?
N1 Gd1 N4 68.08(18) . . ?
N2 Gd1 N3 68.29(18) . . ?
N2 Gd1 N4 104.80(18) . . ?
N3 Gd1 N4 68.14(18) . . ?
O3W Gd1 N1 125.88(19) . . ?
O3W Gd1 N2 125.11(19) . . ?
O3W Gd1 N3 128.78(18) . . ?
O3W Gd1 N4 130.06(18) . . ?
C9 O1 Gd1 124.1(5) . . ?
C11 O2 Gd1 123.7(4) . . ?
C13 O3 Gd1 123.1(4) . . ?
C15 O4 Gd1 123.5(5) . . ?
C1 N1 Gd1 111.0(4) . . ?
C8 N1 Gd1 111.5(4) . . ?
C8 N1 C1 107.9(6) . . ?
C10 N1 Gd1 106.7(4) . . ?
C10 N1 C1 108.5(6) . . ?
C10 N1 C8 111.2(6) . . ?
C2 N2 Gd1 111.0(4) . . ?
C3 N2 Gd1 111.4(4) . . ?
C3 N2 C2 108.5(6) . . ?
C3 N2 C12 108.7(6) . . ?
C12 N2 Gd1 106.5(4) . . ?
C12 N2 C2 110.5(6) . . ?
C4 N3 Gd1 111.2(4) . . ?
C4 N3 C5 108.9(5) . . ?
C5 N3 Gd1 110.4(4) . . ?
C14 N3 Gd1 106.9(4) . . ?
C14 N3 C4 110.5(6) . . ?
C14 N3 C5 109.0(6) . . ?
C6 N4 Gd1 111.4(4) . . ?
C6 N4 C7 109.3(6) . . ?
C6 N4 C16 110.0(5) . . ?
C7 N4 Gd1 111.1(4) . . ?
C16 N4 Gd1 106.5(4) . . ?
C16 N4 C7 108.5(5) . . ?
C9 N5 H5 119.2 . . ?
C9 N5 C17 121.5(7) . . ?
C17 N5 H5 119.2 . . ?
C11 N6 H6 118.7 . . ?
C11 N6 C25 122.7(7) . . ?
C25 N6 H6 118.7 . . ?
C13 N7 H7 119.4 . . ?
C13 N7 C33 121.3(7) . . ?
C33 N7 H7 119.4 . . ?
C15 N8 H8 119.1 . . ?
C15 N8 C41 121.8(6) . . ?
C41 N8 H8 119.1 . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.5(6) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N2 C2 C1 113.1(6) . . ?
N2 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
N2 C3 C4 111.4(6) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N3 C4 C3 113.1(6) . . ?
N3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 H5A 109.2 . . ?
N3 C5 H5B 109.2 . . ?
N3 C5 C6 111.9(6) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N4 C6 C5 112.4(6) . . ?
N4 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 C8 110.6(6) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N1 C8 C7 112.6(6) . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
O1 C9 N5 121.5(7) . . ?
O1 C9 C10 119.9(7) . . ?
N5 C9 C10 118.6(7) . . ?
N1 C10 C9 110.4(6) . . ?
N1 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
O2 C11 N6 122.6(7) . . ?
O2 C11 C12 119.8(6) . . ?
N6 C11 C12 117.5(7) . . ?
N2 C12 C11 110.3(6) . . ?
N2 C12 H12A 109.6 . . ?
N2 C12 H12B 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
O3 C13 N7 121.2(7) . . ?
O3 C13 C14 120.8(6) . . ?
N7 C13 C14 117.9(6) . . ?
N3 C14 C13 111.4(6) . . ?
N3 C14 H14A 109.4 . . ?
N3 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
O4 C15 N8 121.2(7) . . ?
O4 C15 C16 120.8(6) . . ?
N8 C15 C16 118.0(6) . . ?
N4 C16 C15 110.9(5) . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N5 C17 H17A 109.2 . . ?
N5 C17 H17B 109.2 . . ?
N5 C17 C18 112.1(7) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 C23 117.3(7) . . ?
C23 C18 C17 121.8(7) . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.7(8) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(7) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C24 120.9(8) . . ?
C22 C21 C20 117.3(7) . . ?
C22 C21 C24 121.8(8) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.6(8) . . ?
C23 C22 H22 118.7 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(8) . . ?
C22 C23 H23 119.7 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 109.2 . . ?
N6 C25 H25B 109.2 . . ?
N6 C25 C26 112.0(6) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C27 C26 C25 120.9(8) . . ?
C31 C26 C25 119.8(8) . . ?
C31 C26 C27 119.2(9) . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(10) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 118.4 . . ?
C29 C28 C27 123.2(10) . . ?
C29 C28 H28 118.4 . . ?
C28 C29 C30 117.6(10) . . ?
C28 C29 C32 122.2(12) . . ?
C30 C29 C32 120.2(12) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.1(11) . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 119.6(10) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C33 H33A 108.9 . . ?
N7 C33 H33B 108.9 . . ?
N7 C33 C34 113.3(6) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C35 C34 C33 120.5(8) . . ?
C35 C34 C39 119.4(7) . . ?
C39 C34 C33 120.0(7) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(8) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.3(8) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C40 121.6(8) . . ?
C38 C37 C36 117.3(8) . . ?
C38 C37 C40 121.1(8) . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 122.0(8) . . ?
C39 C38 H38 119.0 . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.7(8) . . ?
C38 C39 H39 120.1 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N8 C41 H41A 108.8 . . ?
N8 C41 H41B 108.8 . . ?
N8 C41 C42 113.7(6) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C43 C42 C41 121.4(8) . . ?
C43 C42 C47 118.3(8) . . ?
C47 C42 C41 120.3(7) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.4(8) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.5(8) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C46 117.2(8) . . ?
C44 C45 C48 121.4(8) . . ?
C46 C45 C48 121.4(8) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.6(8) . . ?
C47 C46 H46 119.2 . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.1(7) . . ?
C46 C47 H47 119.9 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H1WA O1W H1WB 103(4) . . ?
H2WA O2W H2WB 101(4) . . ?
Gd1 O3W H3WA 119(5) . . ?
Gd1 O3W H3WB 121(5) . . ?
H3WA O3W H3WB 100(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
