# 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. 
# 
#######################################################################

data_c2c
_database_code_depnum_ccdc_archive 'CCDC 2082904'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_date             2018-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 Er F8 I N4 O2'
_chemical_formula_sum            'C34 H30 Er F8 I N4 O2'
_chemical_formula_weight         972.78
_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'
Er Er -0.2586 4.9576 '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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9339(5)
_cell_length_b                   11.8086(3)
_cell_length_c                   18.6639(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.344(2)
_cell_angle_gamma                90
_cell_volume                     3369.83(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3847
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.883
_cell_measurement_theta_min      2.627
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    3.489
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0525 before and 0.0396 after correction. The Ratio of minimum to maximum transmission is 0.8923. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13071
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3355
_reflns_number_total             3847
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.483
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0205
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+2.4799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_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
Er1 Er 0.500000 0.49300(2) 0.750000 0.01136(5) Uani 1 2 d S T P . .
I1 I 0.500000 0.23997(2) 0.750000 0.01903(6) Uani 1 2 d S T P . .
F1 F 0.56669(9) 0.81860(13) 0.69481(8) 0.0206(3) Uani 1 1 d . . . . .
F2 F 0.28122(10) 0.69132(14) 0.58146(9) 0.0242(4) Uani 1 1 d . . . . .
O1 O 0.64365(11) 0.50785(16) 0.74896(10) 0.0192(4) Uani 1 1 d . . . . .
F3 F 0.30566(10) 0.41689(15) 0.51735(9) 0.0297(4) Uani 1 1 d . . . . .
F4 F 0.60242(10) 0.31988(15) 0.60751(10) 0.0292(4) Uani 1 1 d . . . . .
N2 N 0.47026(14) 0.46023(19) 0.61878(12) 0.0163(5) Uani 1 1 d . . . . .
N1 N 0.45662(14) 0.63894(18) 0.65476(12) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.48120(17) 0.8417(2) 0.66027(14) 0.0162(5) Uani 1 1 d . . . . .
C6 C 0.42600(16) 0.7494(2) 0.63871(13) 0.0145(5) Uani 1 1 d . . . . .
C14 C 0.72137(17) 0.4712(3) 0.80688(16) 0.0249(6) Uani 1 1 d . . . . .
H14A H 0.731668 0.389172 0.802182 0.030 Uiso 1 1 calc R . . . .
H14B H 0.714447 0.485882 0.857127 0.030 Uiso 1 1 calc R . . . .
C7 C 0.44210(16) 0.5640(2) 0.59991(14) 0.0149(5) Uani 1 1 d . . . . .
H7 H 0.413013 0.583911 0.549735 0.018 Uiso 1 1 calc R . . . .
C2 C 0.45570(18) 0.9525(2) 0.64731(14) 0.0187(6) Uani 1 1 d . . . . .
H2 H 0.496465 1.012400 0.663288 0.022 Uiso 1 1 calc R . . . .
C5 C 0.33948(16) 0.7776(2) 0.60267(14) 0.0180(5) Uani 1 1 d . . . . .
C3 C 0.36904(19) 0.9748(2) 0.61034(15) 0.0217(6) Uani 1 1 d . . . . .
H3 H 0.349886 1.050827 0.600247 0.026 Uiso 1 1 calc R . . . .
C9 C 0.37332(18) 0.3469(2) 0.51763(15) 0.0213(6) Uani 1 1 d . . . . .
C4 C 0.31020(18) 0.8866(2) 0.58802(15) 0.0210(6) Uani 1 1 d . . . . .
H4 H 0.250551 0.901486 0.562989 0.025 Uiso 1 1 calc R . . . .
C8 C 0.45486(18) 0.3728(2) 0.56626(14) 0.0176(6) Uani 1 1 d . . . . .
C10 C 0.3568(2) 0.2523(3) 0.47252(15) 0.0279(7) Uani 1 1 d . . . . .
H10 H 0.299730 0.237655 0.440909 0.034 Uiso 1 1 calc R . . . .
C13 C 0.52073(18) 0.2967(2) 0.56384(15) 0.0215(6) Uani 1 1 d . . . . .
C16 C 0.75322(18) 0.6324(3) 0.74043(18) 0.0289(7) Uani 1 1 d . . . . .
H16A H 0.738412 0.698727 0.766987 0.035 Uiso 1 1 calc R . . . .
H16B H 0.790802 0.657270 0.709225 0.035 Uiso 1 1 calc R . . . .
C17 C 0.67256(17) 0.5740(2) 0.69451(15) 0.0220(6) Uani 1 1 d . . . . .
H17A H 0.627427 0.629654 0.669235 0.026 Uiso 1 1 calc R . . . .
H17B H 0.686040 0.524436 0.656436 0.026 Uiso 1 1 calc R . . . .
C15 C 0.79709(19) 0.5402(3) 0.79466(19) 0.0331(7) Uani 1 1 d . . . . .
H15A H 0.832869 0.573193 0.842221 0.040 Uiso 1 1 calc R . . . .
H15B H 0.835046 0.492563 0.773130 0.040 Uiso 1 1 calc R . . . .
C11 C 0.4250(2) 0.1792(3) 0.47433(16) 0.0305(7) Uani 1 1 d . . . . .
H11 H 0.414751 0.113133 0.444114 0.037 Uiso 1 1 calc R . . . .
C12 C 0.5078(2) 0.2017(3) 0.51973(16) 0.0286(7) Uani 1 1 d . . . . .
H12 H 0.555066 0.152222 0.520470 0.034 Uiso 1 1 calc R . . . .


_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
Er1 I1 2.9879(3) . ?
Er1 O1 2.3010(17) 2_656 ?
Er1 O1 2.3010(17) . ?
Er1 N2 2.392(2) . ?
Er1 N2 2.391(2) 2_656 ?
Er1 N1 2.432(2) . ?
Er1 N1 2.432(2) 2_656 ?
Er1 C7 2.819(2) 2_656 ?
F1 C1 1.361(3) . ?
F2 C5 1.360(3) . ?
O1 C14 1.462(3) . ?
O1 C17 1.456(3) . ?
F3 C9 1.357(3) . ?
F4 C13 1.355(3) . ?
N2 C7 1.319(3) . ?
N2 C8 1.397(3) . ?
N1 C6 1.395(3) . ?
N1 C7 1.323(3) . ?
C1 C6 1.387(4) . ?
C1 C2 1.371(4) . ?
C6 C5 1.393(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.525(4) . ?
C7 H7 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.384(4) . ?
C5 C4 1.371(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C9 C8 1.393(4) . ?
C9 C10 1.379(4) . ?
C4 H4 0.9500 . ?
C8 C13 1.392(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C13 C12 1.372(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.497(4) . ?
C16 C15 1.517(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9500 . ?

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 Er1 I1 94.37(5) 2_656 . ?
O1 Er1 I1 94.37(5) . . ?
O1 Er1 O1 171.26(9) 2_656 . ?
O1 Er1 N2 96.32(7) 2_656 . ?
O1 Er1 N2 85.10(7) . . ?
O1 Er1 N2 85.10(7) 2_656 2_656 ?
O1 Er1 N2 96.32(7) . 2_656 ?
O1 Er1 N1 91.07(7) . . ?
O1 Er1 N1 82.72(7) . 2_656 ?
O1 Er1 N1 82.72(7) 2_656 . ?
O1 Er1 N1 91.07(7) 2_656 2_656 ?
O1 Er1 C7 90.98(7) 2_656 2_656 ?
O1 Er1 C7 86.42(7) . 2_656 ?
N2 Er1 I1 80.69(5) 2_656 . ?
N2 Er1 I1 80.69(5) . . ?
N2 Er1 N2 161.38(11) 2_656 . ?
N2 Er1 N1 142.82(7) 2_656 . ?
N2 Er1 N1 55.43(7) . . ?
N2 Er1 N1 142.82(7) . 2_656 ?
N2 Er1 N1 55.43(7) 2_656 2_656 ?
N2 Er1 C7 27.80(7) 2_656 2_656 ?
N2 Er1 C7 168.78(7) . 2_656 ?
N1 Er1 I1 135.11(5) 2_656 . ?
N1 Er1 I1 135.11(5) . . ?
N1 Er1 N1 89.77(10) 2_656 . ?
N1 Er1 C7 117.50(8) . 2_656 ?
N1 Er1 C7 27.96(7) 2_656 2_656 ?
C7 Er1 I1 107.31(5) 2_656 . ?
C14 O1 Er1 127.51(15) . . ?
C17 O1 Er1 123.90(15) . . ?
C17 O1 C14 107.86(19) . . ?
C7 N2 Er1 94.45(15) . . ?
C7 N2 C8 121.3(2) . . ?
C8 N2 Er1 141.55(17) . . ?
C6 N1 Er1 146.05(16) . . ?
C7 N1 Er1 92.50(16) . . ?
C7 N1 C6 119.0(2) . . ?
F1 C1 C6 116.7(2) . . ?
F1 C1 C2 118.8(2) . . ?
C2 C1 C6 124.5(2) . . ?
C1 C6 N1 121.2(2) . . ?
C1 C6 C5 114.4(2) . . ?
C5 C6 N1 124.4(2) . . ?
O1 C14 H14A 110.6 . . ?
O1 C14 H14B 110.6 . . ?
O1 C14 C15 105.8(2) . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
N2 C7 N1 116.3(2) . . ?
N2 C7 H7 121.9 . . ?
N1 C7 H7 121.9 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.3(2) . . ?
C3 C2 H2 120.8 . . ?
F2 C5 C6 117.6(2) . . ?
F2 C5 C4 118.7(2) . . ?
C4 C5 C6 123.7(2) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
F3 C9 C8 117.6(2) . . ?
F3 C9 C10 118.4(3) . . ?
C10 C9 C8 123.9(3) . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C9 C8 N2 124.5(2) . . ?
C13 C8 N2 121.0(2) . . ?
C13 C8 C9 114.2(2) . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.5(3) . . ?
C11 C10 H10 120.7 . . ?
F4 C13 C8 117.1(2) . . ?
F4 C13 C12 118.9(3) . . ?
C12 C13 C8 124.1(3) . . ?
H16A C16 H16B 109.2 . . ?
C17 C16 H16A 111.3 . . ?
C17 C16 H16B 111.3 . . ?
C17 C16 C15 102.2(2) . . ?
C15 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
O1 C17 C16 103.7(2) . . ?
O1 C17 H17A 111.0 . . ?
O1 C17 H17B 111.0 . . ?
C16 C17 H17A 111.0 . . ?
C16 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C16 C15 C14 104.4(2) . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2082911'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook university
Australia
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_date             2021-09-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H31 F4 I2 N2 Nd O3'
_chemical_formula_sum            'C25 H31 F4 I2 N2 Nd O3'
_chemical_formula_weight         881.56
_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'
F F 0.0171 0.0103 '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'
Nd Nd -0.1943 3.0179 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.8662(9)
_cell_length_b                   9.4950(6)
_cell_length_c                   23.7380(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.727(3)
_cell_angle_gamma                90
_cell_volume                     2898.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.587
_exptl_absorpt_coefficient_mu    3.976
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/3 (Bruker,2014/3)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22302
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_min         2.666
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                   'X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6893
_reflns_number_total             7251
_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_data_collection       'Bruker Apex2 v2014.7-1 (Bruker AXS, 2014)'
_computing_cell_refinement       'Bruker Apex2 v2014.7-1 (Bruker AXS, 2014)'
_computing_data_reduction        'Bruker Apex2 v2014.7-1 (Bruker AXS, 2014)'
_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)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0153
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0068P)²+2.7416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0315
_refine_ls_wR_factor_ref         0.0320
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C18(H18A,H18B), C21(H21A,
 H21B), C17(H17A,H17B), C22(H22A,H22B), C19(H19A,H19B), C15(H15A,H15B),
 C14(H14A,H14B), C16(H16A,H16B), C20(H20A,H20B)
1.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C2(H2), C3(H3), C10(H10), C4(H4), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_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
Nd1 Nd 0.74516(2) 0.67060(2) 0.37609(2) 0.00935(2) Uani 1 1 d . . . . .
I1 I 0.78925(2) 0.51510(2) 0.48813(2) 0.01697(3) Uani 1 1 d . . . . .
I2 I 0.70449(2) 0.78090(2) 0.25510(2) 0.02281(3) Uani 1 1 d . . . . .
F1 F 0.52656(8) 0.73763(12) 0.49334(5) 0.0217(2) Uani 1 1 d . . . . .
F4 F 0.96550(8) 0.90968(13) 0.32148(4) 0.0230(2) Uani 1 1 d . . . . .
F3 F 0.86289(8) 1.09979(12) 0.49422(4) 0.0218(2) Uani 1 1 d . . . . .
O2 O 0.74137(9) 0.43196(13) 0.33076(5) 0.0158(2) Uani 1 1 d . . . . .
O3 O 0.92472(9) 0.61602(14) 0.35547(5) 0.0159(2) Uani 1 1 d . . . . .
F2 F 0.56136(9) 1.08485(13) 0.35464(5) 0.0303(3) Uani 1 1 d . . . . .
O1 O 0.56481(9) 0.58228(13) 0.37504(5) 0.0143(2) Uani 1 1 d . . . . .
N1 N 0.82249(11) 0.90703(16) 0.40518(6) 0.0141(3) Uani 1 1 d . . . . .
C23 C 0.42787(13) 0.4195(2) 0.38667(8) 0.0170(3) Uani 1 1 d . . . . .
H23A H 0.384254 0.379269 0.416317 0.020 Uiso 1 1 calc R U . . .
H23B H 0.434939 0.349502 0.356113 0.020 Uiso 1 1 calc R U . . .
C24 C 0.38287(13) 0.5568(2) 0.36425(8) 0.0167(3) Uani 1 1 d . . . . .
H24A H 0.327507 0.539748 0.335183 0.020 Uiso 1 1 calc R U . . .
H24B H 0.354416 0.614466 0.394922 0.020 Uiso 1 1 calc R U . . .
N2 N 0.65286(11) 0.86504(16) 0.41891(6) 0.0144(3) Uani 1 1 d . . . . .
C25 C 0.47659(12) 0.6266(2) 0.33923(7) 0.0158(3) Uani 1 1 d . . . . .
H25A H 0.485389 0.595248 0.299883 0.019 Uiso 1 1 calc R U . . .
H25B H 0.469211 0.730347 0.339668 0.019 Uiso 1 1 calc R U . . .
C18 C 0.80040(15) 0.3094(2) 0.34889(8) 0.0201(4) Uani 1 1 d . . . . .
H18A H 0.763297 0.257004 0.378222 0.024 Uiso 1 1 calc R U . . .
H18B H 0.869696 0.337343 0.364343 0.024 Uiso 1 1 calc R U . . .
C21 C 0.66807(15) 0.3822(2) 0.28776(8) 0.0222(4) Uani 1 1 d . . . . .
H21A H 0.644658 0.460416 0.262866 0.027 Uiso 1 1 calc R U . . .
H21B H 0.606579 0.339017 0.304939 0.027 Uiso 1 1 calc R U . . .
C7 C 0.73012(13) 0.95632(19) 0.41827(7) 0.0143(3) Uani 1 1 d . . . . .
H7 H 0.719898 1.052993 0.426808 0.017 Uiso 1 1 calc R U . . .
C11 C 1.08336(14) 1.1782(2) 0.40936(8) 0.0205(4) Uani 1 1 d . . . . .
H11 H 1.142207 1.238632 0.410013 0.025 Uiso 1 1 calc R U . . .
C17 C 0.96419(14) 0.5755(2) 0.30093(8) 0.0199(4) Uani 1 1 d . . . . .
H17A H 0.970049 0.658502 0.275979 0.024 Uiso 1 1 calc R U . . .
H17B H 0.918042 0.505153 0.282223 0.024 Uiso 1 1 calc R U . . .
C2 C 0.37876(13) 0.8623(2) 0.46217(8) 0.0193(4) Uani 1 1 d . . . . .
H2 H 0.337116 0.810087 0.487096 0.023 Uiso 1 1 calc R U . . .
C3 C 0.33522(14) 0.9646(2) 0.42740(9) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.262726 0.983106 0.428336 0.029 Uiso 1 1 calc R U . . .
C10 C 1.06740(13) 1.0849(2) 0.36524(8) 0.0196(4) Uani 1 1 d . . . . .
H10 H 1.114853 1.080193 0.335398 0.024 Uiso 1 1 calc R U . . .
C4 C 0.39654(15) 1.0404(2) 0.39121(9) 0.0243(4) Uani 1 1 d . . . . .
H4 H 0.366846 1.110483 0.367139 0.029 Uiso 1 1 calc R U . . .
C22 C 0.53287(13) 0.4643(2) 0.41048(7) 0.0162(3) Uani 1 1 d . . . . .
H22A H 0.527701 0.494491 0.450215 0.019 Uiso 1 1 calc R U . . .
H22B H 0.583399 0.385924 0.408662 0.019 Uiso 1 1 calc R U . . .
C9 C 0.98126(13) 0.99881(19) 0.36546(7) 0.0159(3) Uani 1 1 d . . . . .
C1 C 0.48392(13) 0.83814(19) 0.45975(7) 0.0148(3) Uani 1 1 d . . . . .
C19 C 0.81085(16) 0.2198(2) 0.29625(9) 0.0274(4) Uani 1 1 d . . . . .
H19A H 0.880774 0.230774 0.280506 0.033 Uiso 1 1 calc R U . . .
H19B H 0.799152 0.119090 0.304734 0.033 Uiso 1 1 calc R U . . .
C8 C 0.90750(12) 0.99930(19) 0.40745(7) 0.0140(3) Uani 1 1 d . . . . .
C15 C 1.10794(15) 0.6070(3) 0.36184(9) 0.0416(7) Uani 1 1 d . . . . .
H15A H 1.134925 0.697150 0.347239 0.050 Uiso 1 1 calc R U . . .
H15B H 1.163472 0.559949 0.384642 0.050 Uiso 1 1 calc R U . . .
C14 C 1.01194(13) 0.6306(3) 0.39603(8) 0.0244(4) Uani 1 1 d . . . . .
H14A H 1.007532 0.559511 0.426388 0.029 Uiso 1 1 calc R U . . .
H14B H 1.012816 0.725671 0.413138 0.029 Uiso 1 1 calc R U . . .
C5 C 0.50145(14) 1.0119(2) 0.39088(8) 0.0195(4) Uani 1 1 d . . . . .
C16 C 1.06910(17) 0.5137(3) 0.31454(9) 0.0362(6) Uani 1 1 d . . . . .
H16A H 1.114851 0.518848 0.281808 0.043 Uiso 1 1 calc R U . . .
H16B H 1.063572 0.414460 0.326907 0.043 Uiso 1 1 calc R U . . .
C6 C 0.54977(12) 0.90913(18) 0.42410(7) 0.0140(3) Uani 1 1 d . . . . .
C12 C 1.01363(14) 1.1835(2) 0.45259(8) 0.0196(4) Uani 1 1 d . . . . .
H12 H 1.024181 1.247374 0.483035 0.023 Uiso 1 1 calc R U . . .
C20 C 0.7277(2) 0.2750(3) 0.25557(10) 0.0469(7) Uani 1 1 d . . . . .
H20A H 0.759613 0.318756 0.222403 0.056 Uiso 1 1 calc R U . . .
H20B H 0.681413 0.197689 0.242458 0.056 Uiso 1 1 calc R U . . .
C13 C 0.92881(13) 1.0951(2) 0.45088(7) 0.0160(3) Uani 1 1 d . . . . .


_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
Nd1 I1 3.0796(2) . ?
Nd1 I2 3.0869(2) . ?
Nd1 O2 2.5083(12) . ?
Nd1 O3 2.4319(11) . ?
Nd1 O1 2.4667(11) . ?
Nd1 N1 2.5426(15) . ?
Nd1 N2 2.4341(15) . ?
F1 C1 1.350(2) . ?
F4 C9 1.355(2) . ?
F3 C13 1.354(2) . ?
O2 C18 1.448(2) . ?
O2 C21 1.448(2) . ?
O3 C17 1.456(2) . ?
O3 C14 1.463(2) . ?
F2 C5 1.362(2) . ?
O1 C25 1.4593(19) . ?
O1 C22 1.467(2) . ?
N1 C7 1.323(2) . ?
N1 C8 1.401(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.516(3) . ?
C23 C22 1.510(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.513(2) . ?
N2 C7 1.319(2) . ?
N2 C6 1.400(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.498(3) . ?
C7 H7 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.382(3) . ?
C11 C12 1.384(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.498(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(3) . ?
C2 C1 1.375(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.377(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C9 C8 1.397(2) . ?
C1 C6 1.390(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.513(3) . ?
C8 C13 1.396(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.515(3) . ?
C15 C16 1.504(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C5 C6 1.390(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.376(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

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 Nd1 I2 171.043(5) . . ?
O2 Nd1 I1 86.45(3) . . ?
O2 Nd1 I2 84.65(3) . . ?
O2 Nd1 N1 156.42(4) . . ?
O3 Nd1 I1 85.43(3) . . ?
O3 Nd1 I2 91.17(3) . . ?
O3 Nd1 O2 74.18(4) . . ?
O3 Nd1 O1 145.55(4) . . ?
O3 Nd1 N1 82.90(4) . . ?
O3 Nd1 N2 136.39(5) . . ?
O1 Nd1 I1 89.69(3) . . ?
O1 Nd1 I2 88.45(3) . . ?
O1 Nd1 O2 71.48(4) . . ?
O1 Nd1 N1 131.54(4) . . ?
N1 Nd1 I1 97.37(3) . . ?
N1 Nd1 I2 90.41(3) . . ?
N2 Nd1 I1 94.74(4) . . ?
N2 Nd1 I2 93.44(4) . . ?
N2 Nd1 O2 149.42(4) . . ?
N2 Nd1 O1 77.96(4) . . ?
N2 Nd1 N1 53.75(5) . . ?
C18 O2 Nd1 126.53(10) . . ?
C21 O2 Nd1 126.93(10) . . ?
C21 O2 C18 105.80(14) . . ?
C17 O3 Nd1 126.44(10) . . ?
C17 O3 C14 109.20(13) . . ?
C14 O3 Nd1 124.19(10) . . ?
C25 O1 Nd1 128.52(10) . . ?
C25 O1 C22 109.13(12) . . ?
C22 O1 Nd1 122.24(9) . . ?
C7 N1 Nd1 91.67(10) . . ?
C7 N1 C8 118.39(15) . . ?
C8 N1 Nd1 149.44(11) . . ?
H23A C23 H23B 109.2 . . ?
C24 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
C22 C23 H23A 111.3 . . ?
C22 C23 H23B 111.3 . . ?
C22 C23 C24 102.54(14) . . ?
C23 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C25 C24 C23 102.35(13) . . ?
C25 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
C7 N2 Nd1 96.68(11) . . ?
C7 N2 C6 121.39(15) . . ?
C6 N2 Nd1 137.66(11) . . ?
O1 C25 C24 105.08(13) . . ?
O1 C25 H25A 110.7 . . ?
O1 C25 H25B 110.7 . . ?
C24 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
O2 C18 H18A 110.7 . . ?
O2 C18 H18B 110.7 . . ?
O2 C18 C19 105.29(15) . . ?
H18A C18 H18B 108.8 . . ?
C19 C18 H18A 110.7 . . ?
C19 C18 H18B 110.7 . . ?
O2 C21 H21A 110.9 . . ?
O2 C21 H21B 110.9 . . ?
O2 C21 C20 104.36(16) . . ?
H21A C21 H21B 108.9 . . ?
C20 C21 H21A 110.9 . . ?
C20 C21 H21B 110.9 . . ?
N1 C7 H7 121.5 . . ?
N2 C7 N1 116.92(16) . . ?
N2 C7 H7 121.5 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.03(17) . . ?
C12 C11 H11 120.0 . . ?
O3 C17 H17A 110.9 . . ?
O3 C17 H17B 110.9 . . ?
O3 C17 C16 104.35(15) . . ?
H17A C17 H17B 108.9 . . ?
C16 C17 H17A 110.9 . . ?
C16 C17 H17B 110.9 . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.30(17) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.46(17) . . ?
C4 C3 H3 119.8 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.58(17) . . ?
C9 C10 H10 120.7 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.58(18) . . ?
C5 C4 H4 120.7 . . ?
O1 C22 C23 105.27(13) . . ?
O1 C22 H22A 110.7 . . ?
O1 C22 H22B 110.7 . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
F4 C9 C10 118.00(16) . . ?
F4 C9 C8 117.57(15) . . ?
C10 C9 C8 124.41(17) . . ?
F1 C1 C2 118.45(16) . . ?
F1 C1 C6 117.28(15) . . ?
C2 C1 C6 124.26(17) . . ?
C18 C19 H19A 110.8 . . ?
C18 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
C20 C19 C18 104.63(16) . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C9 C8 N1 121.13(16) . . ?
C13 C8 N1 124.85(16) . . ?
C13 C8 C9 113.99(16) . . ?
H15A C15 H15B 109.1 . . ?
C14 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C16 C15 H15A 111.1 . . ?
C16 C15 H15B 111.1 . . ?
C16 C15 C14 103.24(17) . . ?
O3 C14 C15 104.77(15) . . ?
O3 C14 H14A 110.8 . . ?
O3 C14 H14B 110.8 . . ?
C15 C14 H14A 110.8 . . ?
C15 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
F2 C5 C4 118.53(17) . . ?
F2 C5 C6 117.62(15) . . ?
C4 C5 C6 123.81(18) . . ?
C17 C16 C15 101.94(18) . . ?
C17 C16 H16A 111.4 . . ?
C17 C16 H16B 111.4 . . ?
C15 C16 H16A 111.4 . . ?
C15 C16 H16B 111.4 . . ?
H16A C16 H16B 109.2 . . ?
C1 C6 N2 120.35(16) . . ?
C5 C6 N2 124.67(16) . . ?
C5 C6 C1 114.56(15) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.13(18) . . ?
C13 C12 H12 120.4 . . ?
C21 C20 C19 105.84(17) . . ?
C21 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
C19 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
F3 C13 C8 117.97(15) . . ?
F3 C13 C12 118.17(16) . . ?
C12 C13 C8 123.85(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O2 C18 C19 -154.50(12) . . . . ?
Nd1 O2 C21 C20 151.40(16) . . . . ?
Nd1 O3 C17 C16 -163.71(13) . . . . ?
Nd1 O3 C14 C15 -171.42(15) . . . . ?
Nd1 O1 C25 C24 -169.80(10) . . . . ?
Nd1 O1 C22 C23 -165.48(10) . . . . ?
Nd1 N1 C7 N2 9.53(16) . . . . ?
Nd1 N1 C8 C9 31.0(3) . . . . ?
Nd1 N1 C8 C13 -147.12(18) . . . . ?
Nd1 N2 C7 N1 -10.02(17) . . . . ?
Nd1 N2 C6 C1 72.7(2) . . . . ?
Nd1 N2 C6 C5 -99.4(2) . . . . ?
F1 C1 C6 N2 7.5(2) . . . . ?
F1 C1 C6 C5 -179.59(15) . . . . ?
F4 C9 C8 N1 2.4(3) . . . . ?
F4 C9 C8 C13 -179.29(15) . . . . ?
O2 C18 C19 C20 -17.7(2) . . . . ?
O2 C21 C20 C19 26.0(3) . . . . ?
O3 C17 C16 C15 -37.3(2) . . . . ?
F2 C5 C6 N2 -7.0(3) . . . . ?
F2 C5 C6 C1 -179.52(16) . . . . ?
N1 C8 C13 F3 0.1(3) . . . . ?
N1 C8 C13 C12 179.10(17) . . . . ?
C23 C24 C25 O1 -33.12(17) . . . . ?
C24 C23 C22 O1 -31.34(17) . . . . ?
C25 O1 C22 C23 11.01(18) . . . . ?
C18 O2 C21 C20 -38.0(2) . . . . ?
C18 C19 C20 C21 -5.0(3) . . . . ?
C21 O2 C18 C19 34.87(19) . . . . ?
C7 N1 C8 C9 -137.75(18) . . . . ?
C7 N1 C8 C13 44.2(2) . . . . ?
C7 N2 C6 C1 -136.68(18) . . . . ?
C7 N2 C6 C5 51.2(3) . . . . ?
C11 C10 C9 F4 178.81(16) . . . . ?
C11 C10 C9 C8 0.3(3) . . . . ?
C11 C12 C13 F3 178.51(16) . . . . ?
C11 C12 C13 C8 -0.5(3) . . . . ?
C17 O3 C14 C15 4.1(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C2 C1 C6 N2 -171.38(17) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
C3 C2 C1 F1 -179.53(16) . . . . ?
C3 C2 C1 C6 -0.6(3) . . . . ?
C3 C4 C5 F2 178.96(18) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C10 C9 C8 N1 -179.08(17) . . . . ?
C10 C9 C8 C13 -0.8(3) . . . . ?
C4 C5 C6 N2 170.69(18) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
C22 O1 C25 C24 14.00(18) . . . . ?
C22 C23 C24 C25 39.33(17) . . . . ?
C9 C8 C13 F3 -178.14(15) . . . . ?
C9 C8 C13 C12 0.9(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C8 N1 C7 N2 -176.18(15) . . . . ?
C14 O3 C17 C16 20.9(2) . . . . ?
C14 C15 C16 C17 39.6(2) . . . . ?
C16 C15 C14 O3 -27.3(2) . . . . ?
C6 N2 C7 N1 -170.60(15) . . . . ?
C12 C11 C10 C9 0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2082909'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook university
Australia
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_date             2021-09-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H31 F4 Gd I2 N2 O3'
_chemical_formula_sum            'C25 H31 F4 Gd I2 N2 O3'
_chemical_formula_weight         894.57
_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'
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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.811(3)
_cell_length_b                   9.4750(19)
_cell_length_c                   23.728(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.79(3)
_cell_angle_gamma                90
_cell_volume                     2878.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5045
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.662
_exptl_absorpt_coefficient_mu    4.503
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32403
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.590
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4716
_reflns_number_total             5045
_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       '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)'
_refine_diff_density_max         1.286
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.00188(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5045
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+39.5165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C19, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C19 \\sim C18: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C24 \\sim C25: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C14(H14A,H14B), C18(H18A,H18B), C16(H16A,H16B), C22(H22A,
 H22B), C25(H25A,H25B), C17(H17A,H17B), C20(H20A,H20B), C24(H24A,H24B),
 C15(H15A,H15B), C23(H23A,H23B), C19(H19A,H19B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C10(H10), C2(H2), C11(H11), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.74486(2) 0.67045(3) 0.37562(2) 0.01079(11) Uani 1 1 d . . . . .
I1 I 0.78745(3) 0.52165(5) 0.48722(2) 0.01688(12) Uani 1 1 d . . . . .
I2 I 0.70575(3) 0.78057(5) 0.25649(2) 0.02106(13) Uani 1 1 d . . . . .
F3 F 0.8632(3) 1.0971(4) 0.49280(16) 0.0218(8) Uani 1 1 d . . . . .
F4 F 0.9675(3) 0.9091(4) 0.31898(16) 0.0227(9) Uani 1 1 d . . . . .
F2 F 0.5590(3) 1.0822(5) 0.35307(19) 0.0304(10) Uani 1 1 d . . . . .
O2 O 0.7422(3) 0.4351(4) 0.33188(19) 0.0159(9) Uani 1 1 d . . . . .
F1 F 0.5273(3) 0.7360(4) 0.49323(16) 0.0222(9) Uani 1 1 d . . . . .
O3 O 0.9227(3) 0.6183(5) 0.35611(18) 0.0148(9) Uani 1 1 d . . . . .
O1 O 0.5668(3) 0.5823(5) 0.37409(18) 0.0142(9) Uani 1 1 d . . . . .
N2 N 0.8223(4) 0.9036(6) 0.4032(2) 0.0163(11) Uani 1 1 d . . . . .
C7 C 0.7302(5) 0.9534(7) 0.4166(3) 0.0164(13) Uani 1 1 d . . . . .
H7 H 0.720595 1.050213 0.425431 0.020 Uiso 1 1 calc R U . . .
N1 N 0.6522(4) 0.8628(6) 0.4171(2) 0.0141(11) Uani 1 1 d . . . . .
C9 C 0.9298(5) 1.0928(7) 0.4494(3) 0.0164(13) Uani 1 1 d . . . . .
C13 C 0.9830(5) 0.9970(7) 0.3638(3) 0.0166(13) Uani 1 1 d . . . . .
C8 C 0.9081(5) 0.9971(7) 0.4056(3) 0.0158(13) Uani 1 1 d . . . . .
C21 C 0.8030(6) 0.3127(7) 0.3501(3) 0.0221(15) Uani 1 1 d . . . . .
H21A H 0.766670 0.259922 0.379720 0.026 Uiso 1 1 calc R U . . .
H21B H 0.872696 0.341711 0.365197 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4780(5) 0.6267(7) 0.3381(3) 0.0174(13) Uani 1 1 d . . . . .
H14A H 0.486460 0.594592 0.298801 0.021 Uiso 1 1 calc R U . . .
H14B H 0.470791 0.730773 0.338258 0.021 Uiso 1 1 calc R U . . .
C18 C 0.6690(6) 0.3829(8) 0.2884(3) 0.0233(14) Uani 1 1 d . U . . .
H18A H 0.641944 0.461062 0.264381 0.028 Uiso 1 1 calc R U . . .
H18B H 0.609440 0.333671 0.305327 0.028 Uiso 1 1 calc R U . . .
C12 C 1.0686(5) 1.0851(8) 0.3637(3) 0.0234(15) Uani 1 1 d . . . . .
H12 H 1.115412 1.082108 0.333486 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4288(5) 0.4193(7) 0.3857(3) 0.0191(14) Uani 1 1 d . . . . .
H16A H 0.384831 0.378887 0.415250 0.023 Uiso 1 1 calc R U . . .
H16B H 0.435737 0.349458 0.355003 0.023 Uiso 1 1 calc R U . . .
C1 C 0.4835(5) 0.8358(7) 0.4597(3) 0.0154(13) Uani 1 1 d . . . . .
C10 C 1.0148(5) 1.1821(7) 0.4516(3) 0.0188(14) Uani 1 1 d . . . . .
H10 H 1.025238 1.245599 0.482282 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3770(5) 0.8614(7) 0.4628(3) 0.0205(15) Uani 1 1 d . . . . .
H2 H 0.335515 0.809791 0.488135 0.025 Uiso 1 1 calc R U . . .
C11 C 1.0855(5) 1.1771(7) 0.4077(3) 0.0206(14) Uani 1 1 d . . . . .
H11 H 1.144854 1.237249 0.408452 0.025 Uiso 1 1 calc R U . . .
C22 C 0.9642(5) 0.5767(8) 0.3015(3) 0.0211(15) Uani 1 1 d . . . . .
H22A H 0.970009 0.659421 0.276270 0.025 Uiso 1 1 calc R U . . .
H22B H 0.918664 0.505291 0.282687 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5486(5) 0.9067(7) 0.4233(3) 0.0167(13) Uani 1 1 d . . . . .
C3 C 0.3329(5) 0.9642(7) 0.4279(3) 0.0231(15) Uani 1 1 d . . . . .
H3 H 0.260210 0.983374 0.429103 0.028 Uiso 1 1 calc R U . . .
C25 C 1.0097(5) 0.6337(10) 0.3969(3) 0.0282(13) Uani 1 1 d . U . . .
H25A H 1.005473 0.561624 0.426952 0.034 Uiso 1 1 calc R U . . .
H25B H 1.008789 0.728453 0.414476 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4993(5) 1.0102(7) 0.3899(3) 0.0208(14) Uani 1 1 d . . . . .
C17 C 0.5340(5) 0.4636(7) 0.4096(3) 0.0164(13) Uani 1 1 d . . . . .
H17A H 0.528759 0.493855 0.449341 0.020 Uiso 1 1 calc R U . . .
H17B H 0.584550 0.384834 0.407847 0.020 Uiso 1 1 calc R U . . .
C20 C 0.8129(6) 0.2224(8) 0.2969(3) 0.0259(16) Uani 1 1 d . . . . .
H20A H 0.884366 0.229113 0.282366 0.031 Uiso 1 1 calc R U . . .
H20B H 0.797470 0.122233 0.305013 0.031 Uiso 1 1 calc R U . . .
C24 C 1.1083(5) 0.6138(10) 0.3638(3) 0.0288(13) Uani 1 1 d . U . . .
H24A H 1.164269 0.568352 0.387102 0.035 Uiso 1 1 calc R U . . .
H24B H 1.134084 0.704712 0.349165 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3841(5) 0.5577(7) 0.3635(3) 0.0165(13) Uani 1 1 d . . . . .
H15A H 0.327945 0.541325 0.334637 0.020 Uiso 1 1 calc R U . . .
H15B H 0.356437 0.615690 0.394333 0.020 Uiso 1 1 calc R U . . .
C23 C 1.0694(6) 0.5164(9) 0.3157(3) 0.0335(19) Uani 1 1 d . . . . .
H23A H 1.115711 0.521071 0.283143 0.040 Uiso 1 1 calc R U . . .
H23B H 1.064264 0.417249 0.328529 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3949(5) 1.0399(8) 0.3910(3) 0.0244(15) Uani 1 1 d . . . . .
H4 H 0.365049 1.110593 0.367108 0.029 Uiso 1 1 calc R U . . .
C19 C 0.7342(7) 0.2818(10) 0.2548(3) 0.0385(19) Uani 1 1 d . U . . .
H19A H 0.690152 0.205688 0.238162 0.046 Uiso 1 1 calc R U . . .
H19B H 0.769433 0.331918 0.224166 0.046 Uiso 1 1 calc R U . . .


_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 I1 3.0344(7) . ?
Gd1 I2 3.0401(8) . ?
Gd1 O2 2.459(4) . ?
Gd1 O3 2.390(4) . ?
Gd1 O1 2.428(4) . ?
Gd1 N2 2.500(5) . ?
Gd1 N1 2.402(5) . ?
F3 C9 1.359(7) . ?
F4 C13 1.360(8) . ?
F2 C5 1.362(8) . ?
O2 C21 1.455(8) . ?
O2 C18 1.459(8) . ?
F1 C1 1.347(7) . ?
O3 C22 1.471(7) . ?
O3 C25 1.460(8) . ?
O1 C14 1.464(7) . ?
O1 C17 1.474(7) . ?
N2 C7 1.318(8) . ?
N2 C8 1.412(8) . ?
C7 H7 0.9500 . ?
C7 N1 1.318(8) . ?
N1 C6 1.403(8) . ?
C9 C8 1.400(9) . ?
C9 C10 1.379(9) . ?
C13 C8 1.401(9) . ?
C13 C12 1.378(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.534(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.510(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.514(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.373(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.506(9) . ?
C16 C15 1.518(9) . ?
C1 C2 1.390(9) . ?
C1 C6 1.392(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(10) . ?
C11 H11 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.493(10) . ?
C6 C5 1.400(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.520(9) . ?
C5 C4 1.367(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.506(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.538(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C4 H4 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

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 172.246(17) . . ?
O2 Gd1 I1 86.95(11) . . ?
O2 Gd1 I2 85.36(11) . . ?
O2 Gd1 N2 155.73(16) . . ?
O3 Gd1 I1 85.79(11) . . ?
O3 Gd1 I2 91.21(11) . . ?
O3 Gd1 O2 74.44(15) . . ?
O3 Gd1 O1 145.74(15) . . ?
O3 Gd1 N2 81.98(16) . . ?
O3 Gd1 N1 136.23(17) . . ?
O1 Gd1 I1 89.80(10) . . ?
O1 Gd1 I2 88.66(10) . . ?
O1 Gd1 O2 71.41(15) . . ?
O1 Gd1 N2 132.27(16) . . ?
N2 Gd1 I1 97.08(13) . . ?
N2 Gd1 I2 89.57(12) . . ?
N1 Gd1 I1 94.17(13) . . ?
N1 Gd1 I2 92.94(13) . . ?
N1 Gd1 O2 149.33(16) . . ?
N1 Gd1 O1 77.94(16) . . ?
N1 Gd1 N2 54.53(17) . . ?
C21 O2 Gd1 126.6(4) . . ?
C21 O2 C18 105.5(5) . . ?
C18 O2 Gd1 127.3(4) . . ?
C22 O3 Gd1 126.8(4) . . ?
C25 O3 Gd1 124.3(4) . . ?
C25 O3 C22 108.8(5) . . ?
C14 O1 Gd1 128.5(4) . . ?
C14 O1 C17 108.8(4) . . ?
C17 O1 Gd1 122.6(3) . . ?
C7 N2 Gd1 91.7(4) . . ?
C7 N2 C8 117.8(6) . . ?
C8 N2 Gd1 150.1(4) . . ?
N2 C7 H7 121.5 . . ?
N2 C7 N1 117.0(6) . . ?
N1 C7 H7 121.5 . . ?
C7 N1 Gd1 96.1(4) . . ?
C7 N1 C6 121.9(6) . . ?
C6 N1 Gd1 138.5(4) . . ?
F3 C9 C8 117.9(6) . . ?
F3 C9 C10 117.8(6) . . ?
C10 C9 C8 124.3(6) . . ?
F4 C13 C8 117.9(6) . . ?
F4 C13 C12 117.8(6) . . ?
C12 C13 C8 124.2(6) . . ?
C9 C8 N2 124.9(6) . . ?
C9 C8 C13 113.7(6) . . ?
C13 C8 N2 121.3(6) . . ?
O2 C21 H21A 110.8 . . ?
O2 C21 H21B 110.8 . . ?
O2 C21 C20 104.9(5) . . ?
H21A C21 H21B 108.8 . . ?
C20 C21 H21A 110.8 . . ?
C20 C21 H21B 110.8 . . ?
O1 C14 H14A 110.8 . . ?
O1 C14 H14B 110.8 . . ?
O1 C14 C15 104.9(5) . . ?
H14A C14 H14B 108.8 . . ?
C15 C14 H14A 110.8 . . ?
C15 C14 H14B 110.8 . . ?
O2 C18 H18A 111.1 . . ?
O2 C18 H18B 111.1 . . ?
O2 C18 C19 103.5(6) . . ?
H18A C18 H18B 109.0 . . ?
C19 C18 H18A 111.1 . . ?
C19 C18 H18B 111.1 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.4(6) . . ?
C11 C12 H12 120.3 . . ?
H16A C16 H16B 109.2 . . ?
C17 C16 H16A 111.3 . . ?
C17 C16 H16B 111.3 . . ?
C17 C16 C15 102.3(5) . . ?
C15 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
F1 C1 C2 118.9(6) . . ?
F1 C1 C6 117.3(6) . . ?
C2 C1 C6 123.9(6) . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(6) . . ?
C11 C10 H10 120.7 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(6) . . ?
C3 C2 H2 120.9 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
O3 C22 H22A 110.8 . . ?
O3 C22 H22B 110.8 . . ?
O3 C22 C23 104.6(5) . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 H22A 110.8 . . ?
C23 C22 H22B 110.8 . . ?
C1 C6 N1 120.6(6) . . ?
C1 C6 C5 114.9(6) . . ?
C5 C6 N1 124.1(6) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
O3 C25 H25A 110.5 . . ?
O3 C25 H25B 110.5 . . ?
O3 C25 C24 105.9(6) . . ?
H25A C25 H25B 108.7 . . ?
C24 C25 H25A 110.5 . . ?
C24 C25 H25B 110.5 . . ?
F2 C5 C6 117.5(6) . . ?
F2 C5 C4 118.6(6) . . ?
C4 C5 C6 123.9(6) . . ?
O1 C17 C16 105.4(5) . . ?
O1 C17 H17A 110.7 . . ?
O1 C17 H17B 110.7 . . ?
C16 C17 H17A 110.7 . . ?
C16 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C21 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
H20A C20 H20B 108.8 . . ?
C19 C20 C21 105.5(6) . . ?
C19 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
C25 C24 H24A 111.4 . . ?
C25 C24 H24B 111.4 . . ?
C25 C24 C23 101.7(6) . . ?
H24A C24 H24B 109.3 . . ?
C23 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
C14 C15 C16 102.5(5) . . ?
C14 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
C16 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C22 C23 C24 102.0(6) . . ?
C22 C23 H23A 111.4 . . ?
C22 C23 H23B 111.4 . . ?
C24 C23 H23A 111.4 . . ?
C24 C23 H23B 111.4 . . ?
H23A C23 H23B 109.2 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(7) . . ?
C5 C4 H4 120.6 . . ?
C18 C19 H19A 110.8 . . ?
C18 C19 H19B 110.8 . . ?
C20 C19 C18 104.9(6) . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
H19A C19 H19B 108.8 . . ?

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 O2 C21 C20 -154.4(4) . . . . ?
Gd1 O2 C18 C19 147.7(5) . . . . ?
Gd1 O3 C22 C23 -163.6(5) . . . . ?
Gd1 O3 C25 C24 -170.5(5) . . . . ?
Gd1 O1 C14 C15 -168.9(4) . . . . ?
Gd1 O1 C17 C16 -165.9(4) . . . . ?
Gd1 N2 C7 N1 8.6(6) . . . . ?
Gd1 N2 C8 C9 -145.7(7) . . . . ?
Gd1 N2 C8 C13 31.6(12) . . . . ?
Gd1 N1 C6 C1 71.6(9) . . . . ?
Gd1 N1 C6 C5 -100.5(8) . . . . ?
F3 C9 C8 N2 -0.5(10) . . . . ?
F3 C9 C8 C13 -178.0(5) . . . . ?
F3 C9 C10 C11 178.8(6) . . . . ?
F4 C13 C8 N2 3.6(9) . . . . ?
F4 C13 C8 C9 -178.8(5) . . . . ?
F4 C13 C12 C11 178.7(6) . . . . ?
F2 C5 C4 C3 178.7(6) . . . . ?
O2 C21 C20 C19 -13.9(8) . . . . ?
O2 C18 C19 C20 31.1(8) . . . . ?
F1 C1 C2 C3 -179.8(6) . . . . ?
F1 C1 C6 N1 7.8(9) . . . . ?
F1 C1 C6 C5 -179.4(6) . . . . ?
O3 C22 C23 C24 -37.6(7) . . . . ?
O3 C25 C24 C23 -28.2(8) . . . . ?
O1 C14 C15 C16 -33.8(6) . . . . ?
N2 C7 N1 Gd1 -9.0(6) . . . . ?
N2 C7 N1 C6 -171.3(6) . . . . ?
C7 N2 C8 C9 44.2(9) . . . . ?
C7 N2 C8 C13 -138.5(6) . . . . ?
C7 N1 C6 C1 -135.4(7) . . . . ?
C7 N1 C6 C5 52.5(9) . . . . ?
N1 C6 C5 F2 -6.9(10) . . . . ?
N1 C6 C5 C4 171.1(7) . . . . ?
C9 C10 C11 C12 0.4(10) . . . . ?
C13 C12 C11 C10 -1.0(10) . . . . ?
C8 N2 C7 N1 -176.4(6) . . . . ?
C8 C9 C10 C11 -0.6(10) . . . . ?
C8 C13 C12 C11 2.1(11) . . . . ?
C21 O2 C18 C19 -40.8(7) . . . . ?
C21 C20 C19 C18 -10.5(9) . . . . ?
C14 O1 C17 C16 10.9(6) . . . . ?
C18 O2 C21 C20 34.1(7) . . . . ?
C12 C13 C8 N2 -179.8(6) . . . . ?
C12 C13 C8 C9 -2.2(10) . . . . ?
C1 C2 C3 C4 -0.3(10) . . . . ?
C1 C6 C5 F2 -179.5(6) . . . . ?
C1 C6 C5 C4 -1.4(10) . . . . ?
C10 C9 C8 N2 179.0(6) . . . . ?
C10 C9 C8 C13 1.5(10) . . . . ?
C2 C1 C6 N1 -171.5(6) . . . . ?
C2 C1 C6 C5 1.3(10) . . . . ?
C2 C3 C4 C5 0.2(11) . . . . ?
C22 O3 C25 C24 5.4(8) . . . . ?
C6 C1 C2 C3 -0.5(10) . . . . ?
C6 C5 C4 C3 0.7(11) . . . . ?
C25 O3 C22 C23 20.6(7) . . . . ?
C25 C24 C23 C22 40.2(7) . . . . ?
C17 O1 C14 C15 14.4(6) . . . . ?
C17 C16 C15 C14 40.0(6) . . . . ?
C15 C16 C17 O1 -31.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2082903'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook university
Australia
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_date             2021-09-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 F8 I N4 O2 Tm'
_chemical_formula_sum            'C34 H30 F8 I N4 O2 Tm'
_chemical_formula_weight         974.45
_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'
F F 0.0171 0.0103 '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'
Tm Tm -0.3139 5.2483 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9539(4)
_cell_length_b                   11.8143(3)
_cell_length_c                   18.6508(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.5850(10)
_cell_angle_gamma                90
_cell_volume                     3369.13(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.989
_cell_measurement_theta_min      2.865
_shelx_estimated_absorpt_T_max   0.594
_shelx_estimated_absorpt_T_min   0.409
_exptl_absorpt_coefficient_mu    3.632
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0460 before and 0.0256 after correction. The Ratio of minimum to maximum transmission is 0.8067. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13890
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.005
_diffrn_reflns_theta_min         2.865
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3810
_reflns_number_total             4056
_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_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0161
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0101P)²+8.9714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0380
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C15(H15A,H15B)
1.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C11(H11), C2(H2), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Tm1 Tm 0.500000 0.50685(2) 0.250000 0.01100(4) Uani 1 2 d S T P . .
I1 I 0.500000 0.75916(2) 0.250000 0.01844(5) Uani 1 2 d S T P . .
F4 F 0.43262(8) 0.18126(11) 0.30489(7) 0.0205(2) Uani 1 1 d . . . . .
F3 F 0.71856(8) 0.30870(11) 0.41827(7) 0.0240(3) Uani 1 1 d . . . . .
F1 F 0.39703(9) 0.67980(12) 0.39211(8) 0.0295(3) Uani 1 1 d . . . . .
F2 F 0.69424(9) 0.58316(12) 0.48252(8) 0.0295(3) Uani 1 1 d . . . . .
O1 O 0.64271(9) 0.49134(13) 0.24850(8) 0.0187(3) Uani 1 1 d . . . . .
N1 N 0.52958(11) 0.53959(15) 0.38089(9) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.54273(11) 0.36127(14) 0.34465(9) 0.0150(3) Uani 1 1 d . . . . .
C6 C 0.54485(15) 0.62721(17) 0.43339(11) 0.0177(4) Uani 1 1 d . . . . .
C9 C 0.51789(13) 0.15825(17) 0.33951(11) 0.0155(4) Uani 1 1 d . . . . .
C7 C 0.55777(13) 0.43561(17) 0.39999(11) 0.0147(4) Uani 1 1 d . . . . .
C8 C 0.57367(13) 0.25087(17) 0.36078(10) 0.0142(4) Uani 1 1 d . . . . .
C10 C 0.54380(15) 0.04740(18) 0.35275(11) 0.0191(4) Uani 1 1 d . . . . .
H10 H 0.503012 -0.012595 0.337119 0.023 Uiso 1 1 calc R U . . .
C1 C 0.47867(15) 0.70274(19) 0.43556(12) 0.0212(4) Uani 1 1 d . . . . .
C12 C 0.68995(15) 0.11301(19) 0.41183(12) 0.0213(4) Uani 1 1 d . . . . .
H12 H 0.749632 0.098121 0.436970 0.026 Uiso 1 1 calc R U . . .
C11 C 0.63078(15) 0.02512(18) 0.38942(12) 0.0220(4) Uani 1 1 d . . . . .
H11 H 0.649946 -0.050934 0.399252 0.026 Uiso 1 1 calc R U . . .
C13 C 0.66035(13) 0.22255(18) 0.39687(11) 0.0171(4) Uani 1 1 d . . . . .
C5 C 0.62653(15) 0.65351(19) 0.48200(12) 0.0218(4) Uani 1 1 d . . . . .
C14 C 0.71999(14) 0.5286(2) 0.30656(13) 0.0246(5) Uani 1 1 d . . . . .
H14A H 0.713168 0.513569 0.356817 0.030 Uiso 1 1 calc R U . . .
H14B H 0.729672 0.610712 0.301916 0.030 Uiso 1 1 calc R U . . .
C2 C 0.49195(18) 0.7986(2) 0.48009(13) 0.0286(5) Uani 1 1 d . . . . .
H2 H 0.444780 0.848022 0.479424 0.034 Uiso 1 1 calc R U . . .
C16 C 0.75310(15) 0.3678(2) 0.24034(15) 0.0288(5) Uani 1 1 d . . . . .
H16A H 0.790815 0.343222 0.209299 0.035 Uiso 1 1 calc R U . . .
H16B H 0.738645 0.301417 0.266984 0.035 Uiso 1 1 calc R U . . .
C17 C 0.67183(14) 0.4257(2) 0.19382(12) 0.0228(4) Uani 1 1 d . . . . .
H17A H 0.685037 0.475541 0.155790 0.027 Uiso 1 1 calc R U . . .
H17B H 0.626979 0.369726 0.168359 0.027 Uiso 1 1 calc R U . . .
C4 C 0.64349(17) 0.7479(2) 0.52758(12) 0.0277(5) Uani 1 1 d . . . . .
H4 H 0.700576 0.762264 0.559444 0.033 Uiso 1 1 calc R U . . .
C3 C 0.57529(19) 0.8208(2) 0.52558(13) 0.0310(6) Uani 1 1 d . . . . .
H3 H 0.585695 0.887006 0.555759 0.037 Uiso 1 1 calc R U . . .
C15 C 0.79653(15) 0.4606(2) 0.29467(15) 0.0332(6) Uani 1 1 d . . . . .
H15A H 0.834025 0.508715 0.273117 0.040 Uiso 1 1 calc R U . . .
H15B H 0.832627 0.428033 0.342425 0.040 Uiso 1 1 calc R U . . .
H7 H 0.5865(16) 0.416(2) 0.4520(14) 0.018(6) Uiso 1 1 d . . . . .


_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
Tm1 I1 2.9808(2) . ?
Tm1 O1 2.2923(14) 2_655 ?
Tm1 O1 2.2923(14) . ?
Tm1 N1 2.3821(16) 2_655 ?
Tm1 N1 2.3821(16) . ?
Tm1 N2 2.4192(17) 2_655 ?
Tm1 N2 2.4192(17) . ?
F4 C9 1.357(2) . ?
F3 C13 1.359(2) . ?
F1 C1 1.351(3) . ?
F2 C5 1.361(3) . ?
O1 C14 1.457(2) . ?
O1 C17 1.459(2) . ?
N1 C6 1.398(3) . ?
N1 C7 1.322(3) . ?
N2 C7 1.324(3) . ?
N2 C8 1.397(3) . ?
C6 C1 1.392(3) . ?
C6 C5 1.394(3) . ?
C9 C8 1.395(3) . ?
C9 C10 1.374(3) . ?
C7 H7 0.97(2) . ?
C8 C13 1.395(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C1 C2 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(3) . ?
C12 C13 1.379(3) . ?
C11 H11 0.9500 . ?
C5 C4 1.382(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.530(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.503(3) . ?
C16 C15 1.519(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C3 1.380(4) . ?
C3 H3 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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 Tm1 I1 94.59(4) 2_655 . ?
O1 Tm1 I1 94.59(4) . . ?
O1 Tm1 O1 170.83(8) 2_655 . ?
O1 Tm1 N1 96.81(6) 2_655 2_655 ?
O1 Tm1 N1 84.69(6) . 2_655 ?
O1 Tm1 N1 96.81(6) . . ?
O1 Tm1 N1 84.69(6) 2_655 . ?
O1 Tm1 N2 90.47(5) . 2_655 ?
O1 Tm1 N2 90.47(5) 2_655 . ?
O1 Tm1 N2 83.00(6) . . ?
O1 Tm1 N2 83.00(6) 2_655 2_655 ?
N1 Tm1 I1 80.66(4) 2_655 . ?
N1 Tm1 I1 80.66(4) . . ?
N1 Tm1 N1 161.31(8) . 2_655 ?
N1 Tm1 N2 142.69(6) 2_655 . ?
N1 Tm1 N2 55.63(6) . . ?
N1 Tm1 N2 142.69(6) . 2_655 ?
N1 Tm1 N2 55.63(6) 2_655 2_655 ?
N2 Tm1 I1 135.31(4) 2_655 . ?
N2 Tm1 I1 135.31(4) . . ?
N2 Tm1 N2 89.37(8) . 2_655 ?
C14 O1 Tm1 126.82(13) . . ?
C14 O1 C17 108.03(16) . . ?
C17 O1 Tm1 124.51(12) . . ?
C6 N1 Tm1 141.45(14) . . ?
C7 N1 Tm1 94.47(12) . . ?
C7 N1 C6 121.45(17) . . ?
C7 N2 Tm1 92.74(12) . . ?
C7 N2 C8 118.51(17) . . ?
C8 N2 Tm1 146.08(13) . . ?
C1 C6 N1 120.9(2) . . ?
C1 C6 C5 114.49(19) . . ?
C5 C6 N1 124.4(2) . . ?
F4 C9 C8 116.74(18) . . ?
F4 C9 C10 119.06(18) . . ?
C10 C9 C8 124.18(19) . . ?
N1 C7 N2 115.75(17) . . ?
N1 C7 H7 120.8(16) . . ?
N2 C7 H7 123.4(16) . . ?
C9 C8 N2 120.92(18) . . ?
C9 C8 C13 114.41(18) . . ?
C13 C8 N2 124.66(18) . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.5(2) . . ?
C11 C10 H10 120.8 . . ?
F1 C1 C6 117.62(19) . . ?
F1 C1 C2 118.7(2) . . ?
C2 C1 C6 123.7(2) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C13 C12 C11 118.6(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
F3 C13 C8 117.54(18) . . ?
F3 C13 C12 118.54(18) . . ?
C12 C13 C8 123.92(19) . . ?
F2 C5 C6 117.48(19) . . ?
F2 C5 C4 118.2(2) . . ?
C4 C5 C6 124.2(2) . . ?
O1 C14 H14A 110.5 . . ?
O1 C14 H14B 110.5 . . ?
O1 C14 C15 105.93(18) . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 H2 120.7 . . ?
H16A C16 H16B 109.2 . . ?
C17 C16 H16A 111.3 . . ?
C17 C16 H16B 111.3 . . ?
C17 C16 C15 102.2(2) . . ?
C15 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
O1 C17 C16 103.46(18) . . ?
O1 C17 H17A 111.1 . . ?
O1 C17 H17B 111.1 . . ?
C16 C17 H17A 111.1 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.0 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.2(2) . . ?
C3 C4 H4 120.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C16 C15 C14 104.18(18) . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?

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
Tm1 O1 C14 C15 158.43(15) . . . . ?
Tm1 O1 C17 C16 -137.79(15) . . . . ?
Tm1 N1 C6 C1 68.3(3) . . . . ?
Tm1 N1 C6 C5 -105.4(3) . . . . ?
Tm1 N1 C7 N2 -11.69(18) . . . . ?
Tm1 N2 C7 N1 11.49(18) . . . . ?
Tm1 N2 C8 C9 -77.9(3) . . . . ?
Tm1 N2 C8 C13 100.6(3) . . . . ?
F4 C9 C8 N2 -2.0(3) . . . . ?
F4 C9 C8 C13 179.31(16) . . . . ?
F4 C9 C10 C11 -178.80(18) . . . . ?
F1 C1 C2 C3 178.84(19) . . . . ?
F2 C5 C4 C3 178.3(2) . . . . ?
O1 C14 C15 C16 -12.9(3) . . . . ?
N1 C6 C1 F1 8.4(3) . . . . ?
N1 C6 C1 C2 -172.3(2) . . . . ?
N1 C6 C5 F2 -5.8(3) . . . . ?
N1 C6 C5 C4 172.0(2) . . . . ?
N2 C8 C13 F3 0.5(3) . . . . ?
N2 C8 C13 C12 -179.45(19) . . . . ?
C6 N1 C7 N2 -177.02(19) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C6 C5 C4 C3 0.5(3) . . . . ?
C9 C8 C13 F3 179.14(17) . . . . ?
C9 C8 C13 C12 -0.8(3) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C7 N1 C6 C1 -135.6(2) . . . . ?
C7 N1 C6 C5 50.7(3) . . . . ?
C7 N2 C8 C9 127.2(2) . . . . ?
C7 N2 C8 C13 -54.2(3) . . . . ?
C8 N2 C7 N1 177.76(17) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C10 C9 C8 N2 179.30(18) . . . . ?
C10 C9 C8 C13 0.6(3) . . . . ?
C1 C6 C5 F2 -179.83(18) . . . . ?
C1 C6 C5 C4 -2.0(3) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C11 C12 C13 F3 -179.42(18) . . . . ?
C11 C12 C13 C8 0.5(3) . . . . ?
C13 C12 C11 C10 0.0(3) . . . . ?
C5 C6 C1 F1 -177.33(18) . . . . ?
C5 C6 C1 C2 2.0(3) . . . . ?
C5 C4 C3 C2 1.2(3) . . . . ?
C14 O1 C17 C16 33.5(2) . . . . ?
C17 O1 C14 C15 -12.6(2) . . . . ?
C17 C16 C15 C14 32.5(3) . . . . ?
C15 C16 C17 O1 -40.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2082907'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook university
Australia
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_date             2021-09-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 F8 Gd I N4 O2'
_chemical_formula_sum            'C34 H30 F8 Gd I N4 O2'
_chemical_formula_weight         962.77
_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'
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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.009(3)
_cell_length_b                   11.879(2)
_cell_length_c                   18.931(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.04(3)
_cell_angle_gamma                90
_cell_volume                     3460.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2861
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    2.890
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19110
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2763
_reflns_number_total             2861
_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       '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)'
_refine_diff_density_max         1.824
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+4.7393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Gd1(0.5) I1(0.5)
 Fixed U12: Gd1(0) I1(0)
 Fixed U23: Gd1(0) I1(0)
 Fixed Uiso: H2(0.053) H7(0.051) H4(0.06) H3(0.059) H12(0.071) H14A(0.064)
 H14B(0.064) H17A(0.067) H17B(0.067) H15A(0.074) H15B(0.074) H11(0.075)
 H10(0.071) H16A(0.077) H16B(0.077)
 Fixed X: Gd1(0.5) I1(0.5) H2(0.504224) H7(0.587906) H4(0.748733) H3(0.649819)
 H12(0.700351) H14A(0.310631) H14B(0.370989) H17A(0.283386) H17B(0.263609)
 H15A(0.208569) H15B(0.261365) H11(0.586679) H10(0.446925) H16A(0.162393)
 H16B(0.166343)
 Fixed Y: H2(-0.011861) H7(0.416071) H4(0.098288) H3(-0.049603) H12(0.760149)
 H14A(0.473384) H14B(0.371041) H17A(0.509369) H17B(0.606124) H15A(0.33838)
 H15B(0.296841) H11(0.886226) H10(0.848449) H16A(0.500417) H16B(0.419644)
 Fixed Z: Gd1(0.25) I1(0.25) H2(0.336987) H7(0.450285) H4(0.438202)
 H3(0.399767) H12(0.558848) H14A(0.341792) H14B(0.329308) H17A(0.143858)
 H17B(0.196518) H15A(0.29155) H15B(0.234889) H11(0.555225) H10(0.480828)
 H16A(0.226673) H16B(0.159356)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.500000 0.50786(2) 0.250000 0.03745(13) Uani 1 2 d S T P . .
I1 I 0.500000 0.76307(3) 0.250000 0.04719(15) Uani 1 2 d S T P . .
F1 F 0.43469(13) 0.18178(18) 0.30521(13) 0.0477(5) Uani 1 1 d . . . . .
F2 F 0.71795(14) 0.30897(19) 0.42049(14) 0.0531(6) Uani 1 1 d . . . . .
F4 F 0.39857(16) 0.6809(2) 0.39438(16) 0.0608(6) Uani 1 1 d . . . . .
F3 F 0.69367(16) 0.58211(19) 0.48208(15) 0.0604(6) Uani 1 1 d . . . . .
O1 O 0.3529(2) 0.4922(2) 0.2505(2) 0.0486(7) Uani 1 1 d . . . . .
N1 N 0.5433(2) 0.3615(2) 0.3468(2) 0.0408(7) Uani 1 1 d . . . . .
N2 N 0.5293(2) 0.5397(3) 0.38300(19) 0.0441(7) Uani 1 1 d . . . . .
C1 C 0.5189(2) 0.1588(3) 0.3404(2) 0.0424(8) Uani 1 1 d . . . . .
C6 C 0.5742(3) 0.2510(3) 0.3624(2) 0.0402(8) Uani 1 1 d . . . . .
C2 C 0.5445(3) 0.0478(3) 0.3531(2) 0.0445(8) Uani 1 1 d . . . . .
H2 H 0.504224 -0.011861 0.336987 0.053 Uiso 1 1 calc R U . . .
C7 C 0.5582(2) 0.4359(3) 0.4011(2) 0.0422(8) Uani 1 1 d . . . . .
H7 H 0.587906 0.416071 0.450285 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6599(3) 0.2227(3) 0.3984(2) 0.0448(8) Uani 1 1 d . . . . .
C13 C 0.6266(3) 0.6523(3) 0.4825(3) 0.0514(10) Uani 1 1 d . . . . .
C8 C 0.5450(3) 0.6269(3) 0.4350(2) 0.0463(9) Uani 1 1 d . . . . .
C4 C 0.6897(3) 0.1132(4) 0.4131(2) 0.0503(9) Uani 1 1 d . . . . .
H4 H 0.748733 0.098288 0.438202 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6309(3) 0.0261(3) 0.3901(3) 0.0495(10) Uani 1 1 d . . . . .
H3 H 0.649819 -0.049603 0.399767 0.059 Uiso 1 1 calc R U . . .
C12 C 0.6437(4) 0.7466(4) 0.5275(3) 0.0591(11) Uani 1 1 d . . . . .
H12 H 0.700351 0.760149 0.558848 0.071 Uiso 1 1 calc R U . . .
C14 C 0.3249(3) 0.4246(3) 0.3043(3) 0.0533(10) Uani 1 1 d . . . . .
H14A H 0.310631 0.473384 0.341792 0.064 Uiso 1 1 calc R U . . .
H14B H 0.370989 0.371041 0.329308 0.064 Uiso 1 1 calc R U . . .
C17 C 0.2757(3) 0.5249(4) 0.1930(3) 0.0556(10) Uani 1 1 d . . . . .
H17A H 0.283386 0.509369 0.143858 0.067 Uiso 1 1 calc R U . . .
H17B H 0.263609 0.606124 0.196518 0.067 Uiso 1 1 calc R U . . .
C15 C 0.2456(3) 0.3630(3) 0.2603(4) 0.0617(12) Uani 1 1 d . . . . .
H15A H 0.208569 0.338380 0.291550 0.074 Uiso 1 1 calc R U . . .
H15B H 0.261365 0.296841 0.234889 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4800(3) 0.7032(3) 0.4377(2) 0.0511(9) Uani 1 1 d . . . . .
C11 C 0.5761(4) 0.8203(4) 0.5257(3) 0.0625(12) Uani 1 1 d . . . . .
H11 H 0.586679 0.886226 0.555225 0.075 Uiso 1 1 calc R U . . .
C10 C 0.4936(3) 0.7987(4) 0.4814(3) 0.0593(11) Uani 1 1 d . . . . .
H10 H 0.446925 0.848449 0.480828 0.071 Uiso 1 1 calc R U . . .
C16 C 0.2011(3) 0.4538(5) 0.2059(3) 0.0641(11) Uani 1 1 d . . . . .
H16A H 0.162393 0.500417 0.226673 0.077 Uiso 1 1 calc R U . . .
H16B H 0.166343 0.419644 0.159356 0.077 Uiso 1 1 calc R U . . .


_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 I1 3.0317(7) . ?
Gd1 O1 2.365(3) . ?
Gd1 O1 2.365(3) 2_655 ?
Gd1 N1 2.482(3) 2_655 ?
Gd1 N1 2.482(3) . ?
Gd1 N2 2.460(4) . ?
Gd1 N2 2.460(4) 2_655 ?
F1 C1 1.357(4) . ?
F2 C5 1.368(4) . ?
F4 C9 1.361(5) . ?
F3 C13 1.362(5) . ?
O1 C14 1.461(5) . ?
O1 C17 1.456(6) . ?
N1 C6 1.405(4) . ?
N1 C7 1.327(5) . ?
N2 C7 1.328(5) . ?
N2 C8 1.403(5) . ?
C1 C6 1.398(5) . ?
C1 C2 1.381(5) . ?
C6 C5 1.394(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(6) . ?
C7 H7 0.9500 . ?
C5 C4 1.388(6) . ?
C13 C8 1.399(6) . ?
C13 C12 1.388(6) . ?
C8 C9 1.391(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(6) . ?
C3 H3 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.385(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.503(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.535(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(7) . ?
C9 C10 1.386(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.379(7) . ?
C10 H10 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

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 I1 94.53(6) 2_655 . ?
O1 Gd1 I1 94.53(6) . . ?
O1 Gd1 O1 170.95(12) . 2_655 ?
O1 Gd1 N1 82.66(11) 2_655 . ?
O1 Gd1 N1 90.98(11) . . ?
O1 Gd1 N1 90.98(11) 2_655 2_655 ?
O1 Gd1 N1 82.66(11) . 2_655 ?
O1 Gd1 N2 96.19(12) 2_655 . ?
O1 Gd1 N2 96.19(12) . 2_655 ?
O1 Gd1 N2 85.21(12) 2_655 2_655 ?
O1 Gd1 N2 85.21(12) . . ?
N1 Gd1 I1 134.48(7) 2_655 . ?
N1 Gd1 I1 134.48(7) . . ?
N1 Gd1 N1 91.04(14) 2_655 . ?
N2 Gd1 I1 81.16(8) . . ?
N2 Gd1 I1 81.16(8) 2_655 . ?
N2 Gd1 N1 54.31(11) . . ?
N2 Gd1 N1 54.31(11) 2_655 2_655 ?
N2 Gd1 N1 143.01(10) . 2_655 ?
N2 Gd1 N1 143.01(10) 2_655 . ?
N2 Gd1 N2 162.33(15) . 2_655 ?
C14 O1 Gd1 122.9(2) . . ?
C17 O1 Gd1 128.1(3) . . ?
C17 O1 C14 107.9(3) . . ?
C6 N1 Gd1 145.1(3) . . ?
C7 N1 Gd1 93.4(2) . . ?
C7 N1 C6 118.8(3) . . ?
C7 N2 Gd1 94.4(2) . . ?
C7 N2 C8 121.4(4) . . ?
C8 N2 Gd1 141.1(3) . . ?
F1 C1 C6 116.7(3) . . ?
F1 C1 C2 119.0(3) . . ?
C2 C1 C6 124.3(4) . . ?
C1 C6 N1 120.8(4) . . ?
C5 C6 N1 124.8(3) . . ?
C5 C6 C1 114.4(3) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.1(4) . . ?
C3 C2 H2 121.0 . . ?
N1 C7 N2 116.3(4) . . ?
N1 C7 H7 121.9 . . ?
N2 C7 H7 121.9 . . ?
F2 C5 C6 117.5(3) . . ?
F2 C5 C4 118.3(3) . . ?
C4 C5 C6 124.1(3) . . ?
F3 C13 C8 117.5(4) . . ?
F3 C13 C12 118.4(4) . . ?
C12 C13 C8 124.1(4) . . ?
C13 C8 N2 124.4(4) . . ?
C9 C8 N2 121.1(4) . . ?
C9 C8 C13 114.2(4) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.1(4) . . ?
C3 C4 H4 120.9 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C13 C12 H12 120.9 . . ?
C11 C12 C13 118.3(5) . . ?
C11 C12 H12 120.9 . . ?
O1 C14 H14A 110.8 . . ?
O1 C14 H14B 110.8 . . ?
O1 C14 C15 104.8(4) . . ?
H14A C14 H14B 108.9 . . ?
C15 C14 H14A 110.8 . . ?
C15 C14 H14B 110.8 . . ?
O1 C17 H17A 110.6 . . ?
O1 C17 H17B 110.6 . . ?
O1 C17 C16 105.8(4) . . ?
H17A C17 H17B 108.7 . . ?
C16 C17 H17A 110.6 . . ?
C16 C17 H17B 110.6 . . ?
C14 C15 H15A 111.5 . . ?
C14 C15 H15B 111.5 . . ?
C14 C15 C16 101.3(4) . . ?
H15A C15 H15B 109.3 . . ?
C16 C15 H15A 111.5 . . ?
C16 C15 H15B 111.5 . . ?
F4 C9 C8 116.9(4) . . ?
F4 C9 C10 119.0(4) . . ?
C10 C9 C8 124.1(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 H10 120.6 . . ?
C17 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
C15 C16 C17 104.9(4) . . ?
C15 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
H16A C16 H16B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C14 C15 -136.4(3) . . . . ?
Gd1 O1 C17 C16 156.6(3) . . . . ?
Gd1 N1 C6 C1 -76.4(6) . . . . ?
Gd1 N1 C6 C5 102.1(5) . . . . ?
Gd1 N1 C7 N2 12.6(3) . . . . ?
Gd1 N2 C7 N1 -12.7(3) . . . . ?
Gd1 N2 C8 C13 -104.6(5) . . . . ?
Gd1 N2 C8 C9 68.6(6) . . . . ?
F1 C1 C6 N1 -1.5(6) . . . . ?
F1 C1 C6 C5 179.9(3) . . . . ?
F1 C1 C2 C3 -179.2(4) . . . . ?
F2 C5 C4 C3 -179.5(4) . . . . ?
F4 C9 C10 C11 179.4(4) . . . . ?
F3 C13 C8 N2 -5.5(6) . . . . ?
F3 C13 C8 C9 -179.1(4) . . . . ?
F3 C13 C12 C11 177.5(4) . . . . ?
O1 C14 C15 C16 -39.4(4) . . . . ?
O1 C17 C16 C15 -13.3(5) . . . . ?
N1 C6 C5 F2 0.5(6) . . . . ?
N1 C6 C5 C4 -179.6(4) . . . . ?
N2 C8 C9 F4 8.1(6) . . . . ?
N2 C8 C9 C10 -172.0(4) . . . . ?
C1 C6 C5 F2 179.0(4) . . . . ?
C1 C6 C5 C4 -1.1(6) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C6 N1 C7 N2 178.5(3) . . . . ?
C6 C1 C2 C3 -0.1(7) . . . . ?
C6 C5 C4 C3 0.6(7) . . . . ?
C2 C1 C6 N1 179.4(4) . . . . ?
C2 C1 C6 C5 0.8(6) . . . . ?
C7 N1 C6 C1 128.6(4) . . . . ?
C7 N1 C6 C5 -52.9(5) . . . . ?
C7 N2 C8 C13 49.5(6) . . . . ?
C7 N2 C8 C9 -137.3(4) . . . . ?
C5 C4 C3 C2 0.2(7) . . . . ?
C13 C8 C9 F4 -178.0(3) . . . . ?
C13 C8 C9 C10 1.9(6) . . . . ?
C13 C12 C11 C10 1.5(7) . . . . ?
C8 N2 C7 N1 -176.7(3) . . . . ?
C8 C13 C12 C11 0.0(7) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C12 C13 C8 N2 172.0(4) . . . . ?
C12 C13 C8 C9 -1.6(6) . . . . ?
C12 C11 C10 C9 -1.3(7) . . . . ?
C14 O1 C17 C16 -11.6(5) . . . . ?
C14 C15 C16 C17 31.8(5) . . . . ?
C17 O1 C14 C15 32.6(4) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_1_a                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.941 Why?  
RESPONSE: Data collection was performed using only phi scans with
MX1 Synchrotron, which led to relatively low data completeness.
;
_vrf_PLAT911_1_a                 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595        177 Report
RESPONSE: Data collection was performed using only phi scans with
MX1 Synchrotron, which led to relatively low data completeness.
;
_vrf_PLAT973_1_a                 
;
PROBLEM: Check Calcd Positive Resid. Density on       Gd1       1.84 eA-3  
RESPONSE: The atom type is correct and there is no evidence of twinning.
The large residual density near heavy metal Gd atom may be due to an 
anomalous dispersion effect and has no chemical significance.
;
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2082902'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook university
Australia
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_date             2021-09-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 F8 I Lu N4 O2'
_chemical_formula_sum            'C34 H30 F8 I Lu N4 O2'
_chemical_formula_weight         980.49
_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'
F F 0.0171 0.0103 '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'
Lu Lu -0.4720 5.8584 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.937(3)
_cell_length_b                   11.807(2)
_cell_length_c                   18.619(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.55(3)
_cell_angle_gamma                90
_cell_volume                     3358.2(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4760
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.649
_shelx_estimated_absorpt_T_min   0.506
_exptl_absorpt_coefficient_mu    3.942
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30283
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.882
_diffrn_reflns_theta_min         2.278
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4461
_reflns_number_total             4760
_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       '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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.375
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.00379(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+8.7855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Lu1(0.5) I1(0.5)
 Fixed U12: Lu1(0) I1(0)
 Fixed U23: Lu1(0) I1(0)
 Fixed Uiso: H12(0.029) H7(0.024) H11(0.031) H16A(0.037) H16B(0.037) H10(0.03)
 H4(0.038) H14A(0.033) H14B(0.033) H17A(0.032) H17B(0.032) H2(0.038) H3(0.041)
 H15A(0.043) H15B(0.043)
 Fixed X: Lu1(0.5) H12(0.49764) H7(0.413082) H11(0.349869) H16A(0.261629)
 H16B(0.209856) H10(0.250034) H4(0.556016) H14A(0.271396) H14B(0.287277)
 H17A(0.3741) H17B(0.316386) H2(0.299739) H3(0.415345) H15A(0.167202)
 H15B(0.166815) I1(0.5)
 Fixed Y: H12(1.012923) H7(0.58497) H11(1.051874) H16A(0.697853)
 H16B(0.656306) H10(0.902277) H4(0.152539) H14A(0.388613) H14B(0.48627)
 H17A(0.630233) H17B(0.524169) H2(0.237896) H3(0.112409) H15A(0.570189)
 H15B(0.489606)
 Fixed Z: Lu1(0.75) H12(0.663215) H7(0.549896) H11(0.600239) H16A(0.732146)
 H16B(0.790349) H10(0.563512) H4(0.520861) H14A(0.697402) H14B(0.642457)
 H17A(0.831003) H17B(0.844051) H2(0.440192) H3(0.444373) H15A(0.657171)
 H15B(0.726954) I1(0.75)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Lu1 Lu 0.500000 0.49397(2) 0.750000 0.01626(6) Uani 1 2 d S T P . .
F3 F 0.56767(10) 0.81905(14) 0.69532(9) 0.0244(3) Uani 1 1 d . . . . .
F4 F 0.28095(11) 0.69193(14) 0.58204(10) 0.0272(3) Uani 1 1 d . . . . .
F2 F 0.60326(12) 0.32092(16) 0.60870(11) 0.0328(4) Uani 1 1 d . . . . .
F1 F 0.30535(12) 0.41666(15) 0.51732(10) 0.0325(4) Uani 1 1 d . . . . .
N2 N 0.45670(15) 0.63898(17) 0.65567(13) 0.0203(4) Uani 1 1 d . . . . .
O1 O 0.35816(14) 0.50825(15) 0.75075(12) 0.0234(4) Uani 1 1 d . . . . .
C13 C 0.48213(17) 0.8418(2) 0.66072(14) 0.0210(4) Uani 1 1 d . . . . .
N1 N 0.46978(15) 0.46063(19) 0.61986(12) 0.0217(4) Uani 1 1 d . . . . .
C12 C 0.45665(18) 0.9531(2) 0.64750(15) 0.0241(5) Uani 1 1 d . . . . .
H12 H 0.497640 1.012923 0.663215 0.029 Uiso 1 1 calc R U . . .
C8 C 0.42621(17) 0.7502(2) 0.63968(14) 0.0199(4) Uani 1 1 d . . . . .
C7 C 0.44185(16) 0.5648(2) 0.60031(14) 0.0202(4) Uani 1 1 d . . . . .
H7 H 0.413082 0.584970 0.549896 0.024 Uiso 1 1 calc R U . . .
C11 C 0.3690(2) 0.9758(2) 0.61042(17) 0.0260(5) Uani 1 1 d . . . . .
H11 H 0.349869 1.051874 0.600239 0.031 Uiso 1 1 calc R U . . .
C9 C 0.33934(17) 0.7779(2) 0.60330(15) 0.0218(5) Uani 1 1 d . . . . .
C6 C 0.4548(2) 0.3728(2) 0.56733(15) 0.0222(5) Uani 1 1 d . . . . .
C16 C 0.2475(2) 0.6316(2) 0.7591(2) 0.0311(6) Uani 1 1 d . . . . .
H16A H 0.261629 0.697853 0.732146 0.037 Uiso 1 1 calc R U . . .
H16B H 0.209856 0.656306 0.790349 0.037 Uiso 1 1 calc R U . . .
C10 C 0.30985(19) 0.8875(2) 0.58842(15) 0.0247(5) Uani 1 1 d . . . . .
H10 H 0.250034 0.902277 0.563512 0.030 Uiso 1 1 calc R U . . .
C1 C 0.3733(2) 0.3460(2) 0.51809(15) 0.0260(5) Uani 1 1 d . . . . .
C5 C 0.52147(19) 0.2975(2) 0.56502(15) 0.0255(5) Uani 1 1 d . . . . .
C4 C 0.5086(2) 0.2016(2) 0.52018(18) 0.0319(6) Uani 1 1 d . . . . .
H4 H 0.556016 0.152539 0.520861 0.038 Uiso 1 1 calc R U . . .
C14 C 0.28072(18) 0.4709(3) 0.69285(17) 0.0279(5) Uani 1 1 d . . . . .
H14A H 0.271396 0.388613 0.697402 0.033 Uiso 1 1 calc R U . . .
H14B H 0.287277 0.486270 0.642457 0.033 Uiso 1 1 calc R U . . .
C17 C 0.32927(18) 0.5740(2) 0.80577(16) 0.0263(5) Uani 1 1 d . . . . .
H17A H 0.374100 0.630233 0.831003 0.032 Uiso 1 1 calc R U . . .
H17B H 0.316386 0.524169 0.844051 0.032 Uiso 1 1 calc R U . . .
C2 C 0.3567(2) 0.2521(2) 0.47237(16) 0.0314(6) Uani 1 1 d . . . . .
H2 H 0.299739 0.237896 0.440192 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4255(3) 0.1787(3) 0.47451(17) 0.0344(7) Uani 1 1 d . . . . .
H3 H 0.415345 0.112409 0.444373 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2038(2) 0.5381(3) 0.7050(2) 0.0361(7) Uani 1 1 d . . . . .
H15A H 0.167202 0.570189 0.657171 0.043 Uiso 1 1 calc R U . . .
H15B H 0.166815 0.489606 0.726954 0.043 Uiso 1 1 calc R U . . .
I1 I 0.500000 0.24195(2) 0.750000 0.02336(7) Uani 1 2 d S T P . .


_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
Lu1 N2 2.409(2) 2_656 ?
Lu1 N2 2.409(2) . ?
Lu1 O1 2.271(2) . ?
Lu1 O1 2.271(2) 2_656 ?
Lu1 N1 2.365(2) . ?
Lu1 N1 2.365(2) 2_656 ?
Lu1 C7 2.803(3) 2_656 ?
Lu1 I1 2.9755(7) . ?
F3 C13 1.358(3) . ?
F4 C9 1.358(3) . ?
F2 C5 1.354(3) . ?
F1 C1 1.364(3) . ?
N2 C8 1.403(3) . ?
N2 C7 1.321(3) . ?
O1 C14 1.457(3) . ?
O1 C17 1.461(3) . ?
C13 C12 1.377(4) . ?
C13 C8 1.385(4) . ?
N1 C7 1.324(3) . ?
N1 C6 1.399(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.396(4) . ?
C8 C9 1.396(4) . ?
C7 H7 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.387(4) . ?
C9 C10 1.377(4) . ?
C6 C1 1.396(4) . ?
C6 C5 1.395(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.507(4) . ?
C16 C15 1.524(5) . ?
C10 H10 0.9500 . ?
C1 C2 1.376(4) . ?
C5 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.381(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.529(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.388(5) . ?
C3 H3 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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
N2 Lu1 N2 89.40(10) 2_656 . ?
N2 Lu1 C7 28.09(7) 2_656 2_656 ?
N2 Lu1 C7 117.24(8) . 2_656 ?
N2 Lu1 I1 135.30(5) 2_656 . ?
N2 Lu1 I1 135.30(5) . . ?
O1 Lu1 N2 91.24(8) 2_656 . ?
O1 Lu1 N2 82.69(8) . . ?
O1 Lu1 N2 82.69(8) 2_656 2_656 ?
O1 Lu1 N2 91.24(8) . 2_656 ?
O1 Lu1 O1 171.48(9) 2_656 . ?
O1 Lu1 N1 96.09(8) 2_656 2_656 ?
O1 Lu1 N1 85.33(8) . 2_656 ?
O1 Lu1 N1 85.33(8) 2_656 . ?
O1 Lu1 N1 96.09(8) . . ?
O1 Lu1 C7 91.12(8) . 2_656 ?
O1 Lu1 C7 86.34(8) 2_656 2_656 ?
O1 Lu1 I1 94.26(5) . . ?
O1 Lu1 I1 94.26(5) 2_656 . ?
N1 Lu1 N2 142.92(8) . 2_656 ?
N1 Lu1 N2 55.86(8) . . ?
N1 Lu1 N2 55.86(8) 2_656 2_656 ?
N1 Lu1 N2 142.92(8) 2_656 . ?
N1 Lu1 N1 160.84(11) . 2_656 ?
N1 Lu1 C7 169.01(8) . 2_656 ?
N1 Lu1 C7 28.08(8) 2_656 2_656 ?
N1 Lu1 I1 80.42(6) . . ?
N1 Lu1 I1 80.42(6) 2_656 . ?
C7 Lu1 I1 107.37(5) 2_656 . ?
C8 N2 Lu1 146.13(17) . . ?
C7 N2 Lu1 92.78(15) . . ?
C7 N2 C8 118.7(2) . . ?
C14 O1 Lu1 127.44(17) . . ?
C14 O1 C17 108.1(2) . . ?
C17 O1 Lu1 123.85(16) . . ?
F3 C13 C12 118.6(2) . . ?
F3 C13 C8 117.2(2) . . ?
C12 C13 C8 124.1(2) . . ?
C7 N1 Lu1 94.67(16) . . ?
C7 N1 C6 121.3(2) . . ?
C6 N1 Lu1 141.66(18) . . ?
C13 C12 H12 120.8 . . ?
C13 C12 C11 118.3(2) . . ?
C11 C12 H12 120.8 . . ?
C13 C8 N2 121.0(2) . . ?
C13 C8 C9 115.1(2) . . ?
C9 C8 N2 123.9(2) . . ?
N2 C7 N1 115.5(2) . . ?
N2 C7 H7 122.3 . . ?
N1 C7 H7 122.3 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
F4 C9 C8 118.0(2) . . ?
F4 C9 C10 118.5(2) . . ?
C10 C9 C8 123.5(2) . . ?
C1 C6 N1 124.7(3) . . ?
C5 C6 N1 121.0(3) . . ?
C5 C6 C1 114.1(2) . . ?
H16A C16 H16B 109.2 . . ?
C17 C16 H16A 111.3 . . ?
C17 C16 H16B 111.3 . . ?
C17 C16 C15 102.2(2) . . ?
C15 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
C11 C10 H10 120.6 . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
F1 C1 C6 117.1(2) . . ?
F1 C1 C2 118.3(3) . . ?
C2 C1 C6 124.6(3) . . ?
F2 C5 C6 117.5(2) . . ?
F2 C5 C4 118.8(3) . . ?
C4 C5 C6 123.7(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
O1 C14 H14A 110.5 . . ?
O1 C14 H14B 110.5 . . ?
O1 C14 C15 106.2(2) . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
O1 C17 C16 103.3(2) . . ?
O1 C17 H17A 111.1 . . ?
O1 C17 H17B 111.1 . . ?
C16 C17 H17A 111.1 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.3(3) . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C16 C15 C14 103.9(2) . . ?
C16 C15 H15A 111.0 . . ?
C16 C15 H15B 111.0 . . ?
C14 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?

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
Lu1 N2 C8 C13 77.1(4) . . . . ?
Lu1 N2 C8 C9 -101.9(3) . . . . ?
Lu1 N2 C7 N1 -10.7(2) . . . . ?
Lu1 O1 C14 C15 -158.7(2) . . . . ?
Lu1 O1 C17 C16 138.09(18) . . . . ?
Lu1 N1 C7 N2 11.0(2) . . . . ?
Lu1 N1 C6 C1 106.4(3) . . . . ?
Lu1 N1 C6 C5 -67.8(4) . . . . ?
F3 C13 C12 C11 178.6(2) . . . . ?
F3 C13 C8 N2 1.8(4) . . . . ?
F3 C13 C8 C9 -179.0(2) . . . . ?
F4 C9 C10 C11 179.6(2) . . . . ?
F2 C5 C4 C3 -178.8(3) . . . . ?
F1 C1 C2 C3 -178.5(3) . . . . ?
N2 C8 C9 F4 -0.1(4) . . . . ?
N2 C8 C9 C10 179.4(3) . . . . ?
O1 C14 C15 C16 13.3(3) . . . . ?
C13 C12 C11 C10 0.5(4) . . . . ?
C13 C8 C9 F4 -179.2(2) . . . . ?
C13 C8 C9 C10 0.3(4) . . . . ?
N1 C6 C1 F1 5.7(4) . . . . ?
N1 C6 C1 C2 -172.4(3) . . . . ?
N1 C6 C5 F2 -8.2(4) . . . . ?
N1 C6 C5 C4 172.6(3) . . . . ?
C12 C13 C8 N2 -179.4(2) . . . . ?
C12 C13 C8 C9 -0.3(4) . . . . ?
C12 C11 C10 C9 -0.5(4) . . . . ?
C8 N2 C7 N1 -177.8(2) . . . . ?
C8 C13 C12 C11 -0.2(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C7 N2 C8 C13 -126.6(3) . . . . ?
C7 N2 C8 C9 54.3(4) . . . . ?
C7 N1 C6 C1 -51.0(4) . . . . ?
C7 N1 C6 C5 134.8(3) . . . . ?
C6 N1 C7 N2 177.1(2) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C6 C5 C4 C3 0.5(4) . . . . ?
C1 C6 C5 F2 177.0(2) . . . . ?
C1 C6 C5 C4 -2.3(4) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C5 C6 C1 F1 -179.7(2) . . . . ?
C5 C6 C1 C2 2.3(4) . . . . ?
C5 C4 C3 C2 1.5(4) . . . . ?
C14 O1 C17 C16 -33.4(3) . . . . ?
C17 O1 C14 C15 12.3(3) . . . . ?
C17 C16 C15 C14 -32.8(3) . . . . ?
C15 C16 C17 O1 40.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2082906'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook university
Australia
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_date             2021-09-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 Dy F8 I N4 O2'
_chemical_formula_sum            'C34 H30 Dy F8 I N4 O2'
_chemical_formula_weight         968.02
_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'
Dy Dy -0.1892 4.4098 '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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9491(4)
_cell_length_b                   11.8365(3)
_cell_length_c                   18.7114(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.203(2)
_cell_angle_gamma                90
_cell_volume                     3392.06(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7626
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.629
_shelx_estimated_absorpt_T_min   0.567
_exptl_absorpt_coefficient_mu    3.195
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/3 (Bruker AXS, 2014)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31166
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.274
_diffrn_ambient_temperature      123.15
_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                   'X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2952
_reflns_number_total             3480
_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_data_collection       'Bruker Apex2 v2014.7-1 (Bruker AXS, 2014)'
_computing_cell_refinement       'Bruker Apex2 v2014.7-1 (Bruker AXS, 2014)'
_computing_data_reduction        'Bruker Apex2 v2014.7-1 (Bruker AXS, 2014)'
_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)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0073P)²+10.0396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C11(H11), C2(H2), C10(H10), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_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
Dy1 Dy 0.500000 0.50758(2) 0.250000 0.01251(6) Uani 1 2 d S T P . .
I1 I 0.500000 0.76136(2) 0.250000 0.02053(8) Uani 1 2 d S T P . .
F4 F 0.43394(11) 0.18143(14) 0.30553(9) 0.0221(4) Uani 1 1 d . . . . .
F3 F 0.71843(11) 0.30886(15) 0.41933(10) 0.0253(4) Uani 1 1 d . . . . .
F1 F 0.39810(12) 0.67995(16) 0.39340(11) 0.0315(5) Uani 1 1 d . . . . .
F2 F 0.69445(12) 0.58284(16) 0.48260(10) 0.0313(5) Uani 1 1 d . . . . .
O1 O 0.35467(12) 0.49178(18) 0.25072(11) 0.0203(5) Uani 1 1 d . . . . .
N1 N 0.52983(16) 0.5394(2) 0.38180(13) 0.0167(6) Uani 1 1 d . . . . .
N2 N 0.54322(15) 0.3614(2) 0.34587(13) 0.0153(5) Uani 1 1 d . . . . .
C7 C 0.55835(19) 0.4353(3) 0.40081(17) 0.0167(7) Uani 1 1 d . . . . .
H7 H 0.587728 0.415351 0.450693 0.020 Uiso 1 1 calc R U . . .
C6 C 0.5457(2) 0.6269(2) 0.43426(16) 0.0181(7) Uani 1 1 d . . . . .
C8 C 0.57431(19) 0.2504(2) 0.36193(15) 0.0144(6) Uani 1 1 d . . . . .
C13 C 0.51916(19) 0.1589(2) 0.34023(16) 0.0161(7) Uani 1 1 d . . . . .
C12 C 0.5449(2) 0.0484(3) 0.35307(17) 0.0192(7) Uani 1 1 d . . . . .
H12 H 0.504326 -0.011493 0.337104 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3263(2) 0.4249(3) 0.30513(18) 0.0256(8) Uani 1 1 d . . . . .
H14A H 0.312435 0.473978 0.343151 0.031 Uiso 1 1 calc R U . . .
H14B H 0.371807 0.369964 0.330217 0.031 Uiso 1 1 calc R U . . .
C9 C 0.66044(19) 0.2229(3) 0.39754(16) 0.0177(7) Uani 1 1 d . . . . .
C1 C 0.4797(2) 0.7028(3) 0.43639(17) 0.0231(7) Uani 1 1 d . . . . .
C5 C 0.6269(2) 0.6533(3) 0.48252(17) 0.0233(7) Uani 1 1 d . . . . .
C11 C 0.6312(2) 0.0265(3) 0.38982(17) 0.0245(8) Uani 1 1 d . . . . .
H11 H 0.650357 -0.049369 0.399717 0.029 Uiso 1 1 calc R U . . .
C15 C 0.2464(2) 0.3659(3) 0.2595(2) 0.0306(8) Uani 1 1 d . . . . .
H15A H 0.209125 0.340223 0.290641 0.037 Uiso 1 1 calc R U . . .
H15B H 0.261770 0.300267 0.232841 0.037 Uiso 1 1 calc R U . . .
C2 C 0.4931(2) 0.7986(3) 0.48065(18) 0.0290(9) Uani 1 1 d . . . . .
H2 H 0.446191 0.848594 0.479768 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6899(2) 0.1139(3) 0.41227(17) 0.0219(7) Uani 1 1 d . . . . .
H10 H 0.749425 0.099030 0.437353 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6435(2) 0.7473(3) 0.52730(17) 0.0294(8) Uani 1 1 d . . . . .
H4 H 0.700508 0.761933 0.558531 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2769(2) 0.5270(3) 0.19348(18) 0.0270(8) Uani 1 1 d . . . . .
H17A H 0.283799 0.512485 0.143329 0.032 Uiso 1 1 calc R U . . .
H17B H 0.265943 0.608623 0.198060 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5758(3) 0.8198(3) 0.52596(18) 0.0309(9) Uani 1 1 d . . . . .
H3 H 0.586085 0.885200 0.556590 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2019(2) 0.4576(3) 0.2057(2) 0.0353(9) Uani 1 1 d . . . . .
H16A H 0.163800 0.504493 0.227404 0.042 Uiso 1 1 calc R U . . .
H16B H 0.166315 0.424527 0.158336 0.042 Uiso 1 1 calc R U . . .


_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
Dy1 I1 3.0038(3) . ?
Dy1 O1 2.3292(19) . ?
Dy1 O1 2.3292(19) 2_655 ?
Dy1 N1 2.407(2) . ?
Dy1 N1 2.407(2) 2_655 ?
Dy1 N2 2.449(2) 2_655 ?
Dy1 N2 2.449(2) . ?
F4 C13 1.359(3) . ?
F3 C9 1.359(3) . ?
F1 C1 1.353(4) . ?
F2 C5 1.363(4) . ?
O1 C14 1.457(3) . ?
O1 C17 1.456(4) . ?
N1 C7 1.327(4) . ?
N1 C6 1.400(4) . ?
N2 C7 1.320(4) . ?
N2 C8 1.407(4) . ?
C7 H7 0.9500 . ?
C6 C1 1.393(4) . ?
C6 C5 1.392(4) . ?
C8 C13 1.383(4) . ?
C8 C9 1.388(4) . ?
C13 C12 1.371(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.494(4) . ?
C9 C10 1.375(4) . ?
C1 C2 1.385(4) . ?
C5 C4 1.374(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.379(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.515(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(5) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.373(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.520(5) . ?
C3 H3 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

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 Dy1 I1 94.61(5) . . ?
O1 Dy1 I1 94.60(5) 2_655 . ?
O1 Dy1 O1 170.79(10) . 2_655 ?
O1 Dy1 N1 85.36(8) . . ?
O1 Dy1 N1 96.08(8) 2_655 . ?
O1 Dy1 N1 85.36(8) 2_655 2_655 ?
O1 Dy1 N1 96.08(8) . 2_655 ?
O1 Dy1 N2 90.93(7) 2_655 2_655 ?
O1 Dy1 N2 90.93(7) . . ?
O1 Dy1 N2 82.55(8) 2_655 . ?
O1 Dy1 N2 82.55(8) . 2_655 ?
N1 Dy1 I1 81.00(6) . . ?
N1 Dy1 I1 81.00(6) 2_655 . ?
N1 Dy1 N1 162.00(11) 2_655 . ?
N1 Dy1 N2 142.73(8) 2_655 . ?
N1 Dy1 N2 54.92(8) . . ?
N1 Dy1 N2 54.92(8) 2_655 2_655 ?
N1 Dy1 N2 142.72(8) . 2_655 ?
N2 Dy1 I1 134.95(6) 2_655 . ?
N2 Dy1 I1 134.95(6) . . ?
N2 Dy1 N2 90.09(11) . 2_655 ?
C14 O1 Dy1 123.43(17) . . ?
C17 O1 Dy1 128.19(17) . . ?
C17 O1 C14 107.6(2) . . ?
C7 N1 Dy1 94.85(18) . . ?
C7 N1 C6 121.1(2) . . ?
C6 N1 Dy1 141.17(19) . . ?
C7 N2 Dy1 93.15(18) . . ?
C7 N2 C8 118.4(2) . . ?
C8 N2 Dy1 145.76(18) . . ?
N1 C7 H7 122.2 . . ?
N2 C7 N1 115.6(3) . . ?
N2 C7 H7 122.2 . . ?
C1 C6 N1 120.4(3) . . ?
C5 C6 N1 125.1(3) . . ?
C5 C6 C1 114.2(3) . . ?
C13 C8 N2 120.8(3) . . ?
C13 C8 C9 114.9(3) . . ?
C9 C8 N2 124.4(3) . . ?
F4 C13 C8 117.1(3) . . ?
F4 C13 C12 118.7(3) . . ?
C12 C13 C8 124.1(3) . . ?
C13 C12 H12 120.9 . . ?
C13 C12 C11 118.3(3) . . ?
C11 C12 H12 120.9 . . ?
O1 C14 H14A 111.0 . . ?
O1 C14 H14B 111.0 . . ?
O1 C14 C15 103.6(3) . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
F3 C9 C8 117.9(3) . . ?
F3 C9 C10 118.5(3) . . ?
C10 C9 C8 123.6(3) . . ?
F1 C1 C6 117.6(3) . . ?
F1 C1 C2 118.7(3) . . ?
C2 C1 C6 123.6(3) . . ?
F2 C5 C6 117.1(3) . . ?
F2 C5 C4 118.5(3) . . ?
C4 C5 C6 124.3(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C14 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
C14 C15 C16 102.2(3) . . ?
H15A C15 H15B 109.2 . . ?
C16 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C9 C10 C11 118.5(3) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
O1 C17 H17A 110.5 . . ?
O1 C17 H17B 110.5 . . ?
O1 C17 C16 106.2(2) . . ?
H17A C17 H17B 108.7 . . ?
C16 C17 H17A 110.5 . . ?
C16 C17 H17B 110.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C15 C16 C17 104.1(3) . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
C17 C16 H16A 110.9 . . ?
C17 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?

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
Dy1 O1 C14 C15 -137.2(2) . . . . ?
Dy1 O1 C17 C16 157.6(2) . . . . ?
Dy1 N1 C7 N2 -12.0(3) . . . . ?
Dy1 N1 C6 C1 68.4(4) . . . . ?
Dy1 N1 C6 C5 -105.2(4) . . . . ?
Dy1 N2 C7 N1 11.8(3) . . . . ?
Dy1 N2 C8 C13 -76.8(4) . . . . ?
Dy1 N2 C8 C9 101.1(4) . . . . ?
F4 C13 C12 C11 -178.6(3) . . . . ?
F3 C9 C10 C11 -179.7(3) . . . . ?
F1 C1 C2 C3 178.1(3) . . . . ?
F2 C5 C4 C3 178.5(3) . . . . ?
O1 C14 C15 C16 -40.4(3) . . . . ?
O1 C17 C16 C15 -12.9(4) . . . . ?
N1 C6 C1 F1 8.6(4) . . . . ?
N1 C6 C1 C2 -172.3(3) . . . . ?
N1 C6 C5 F2 -5.5(4) . . . . ?
N1 C6 C5 C4 171.8(3) . . . . ?
N2 C8 C13 F4 -2.3(4) . . . . ?
N2 C8 C13 C12 179.2(3) . . . . ?
N2 C8 C9 F3 1.0(4) . . . . ?
N2 C8 C9 C10 -179.4(3) . . . . ?
C7 N1 C6 C1 -136.4(3) . . . . ?
C7 N1 C6 C5 50.1(4) . . . . ?
C7 N2 C8 C13 128.2(3) . . . . ?
C7 N2 C8 C9 -53.9(4) . . . . ?
C6 N1 C7 N2 -176.7(3) . . . . ?
C6 C1 C2 C3 -0.9(5) . . . . ?
C6 C5 C4 C3 1.2(5) . . . . ?
C8 N2 C7 N1 178.0(3) . . . . ?
C8 C13 C12 C11 -0.2(5) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C13 C8 C9 F3 179.0(2) . . . . ?
C13 C8 C9 C10 -1.4(4) . . . . ?
C13 C12 C11 C10 -0.6(5) . . . . ?
C12 C11 C10 C9 0.3(5) . . . . ?
C14 O1 C17 C16 -12.4(3) . . . . ?
C14 C15 C16 C17 32.5(4) . . . . ?
C9 C8 C13 F4 179.6(2) . . . . ?
C9 C8 C13 C12 1.1(4) . . . . ?
C1 C6 C5 F2 -179.4(3) . . . . ?
C1 C6 C5 C4 -2.1(5) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C5 C6 C1 F1 -177.1(3) . . . . ?
C5 C6 C1 C2 1.9(4) . . . . ?
C5 C4 C3 C2 0.0(5) . . . . ?
C17 O1 C14 C15 33.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2082912'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_date             2020-12-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H35 F8 N4 Nd O2, C4 H8 O'
_chemical_formula_sum            'C43 H43 F8 N4 Nd O3'
_chemical_formula_weight         960.05
_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'
F F 0.0171 0.0103 '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'
Nd Nd -0.1943 3.0179 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.141(4)
_cell_length_b                   10.909(2)
_cell_length_c                   38.732(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.82(3)
_cell_angle_gamma                90
_cell_volume                     8078(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2047
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.872
_exptl_transmission_factor_min   0.782
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            94237
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.683
_diffrn_reflns_theta_min         1.053
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12360
_reflns_number_total             15170
_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       '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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         7.202
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1076
_refine_ls_number_reflns         15170
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0802
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1476P)²+30.6956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2256
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C80) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(O6) \\sim Ueq,
Uanis(C86) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C41A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C41A) = Uanis(C41)
3. Rigid body (RIGU) restrains
 C80, O5, C79, C82, C81, C83, O6, C86, C84, C85
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, C41, C42, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H40C)=Sof(H40D)=Sof(H42C)=Sof(H42D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=1-FVAR(1)
 Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H42A)=Sof(H42B)=FVAR(1)
 Fixed Sof: H45A(0.5) H45B(0.5) H45C(0.5) H45D(0.5) C46(0.5) H46A(0.5)
 H46B(0.5) H47A(0.5) H47B(0.5) H47C(0.5) H47D(0.5) C46A(0.5) H46C(0.5) H46D(0.5)
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), C40(H40A,H40B), C40(H40C,H40D), C41(H41A,H41B),
 C42(H42A,H42B), C42(H42C,H42D), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
  C45(H45C,H45D), C46(H46A,H46B), C47(H47A,H47B), C47(H47C,H47D), C79(H79A,
 H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
 C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C46A(H46C,H46D), C41A(H41C,
 H41D)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C22(H22),
 C25(H25), C26(H26), C27(H27), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), C48(H48), C51(H51), C52(H52), C53(H53),
 C57(H57), C58(H58), C59(H59), C61(H61), C64(H64), C65(H65), C66(H66), C70(H70),
  C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Nd1 Nd 0.94231(2) 0.16519(3) 0.65325(2) 0.03072(14) Uani 1 1 d . . . . .
F1 F 1.1545(2) 0.2695(4) 0.66246(11) 0.0423(9) Uani 1 1 d . . . . .
F2 F 1.0910(2) -0.0309(4) 0.57948(13) 0.0540(12) Uani 1 1 d . . . . .
F3 F 0.9900(2) 0.4186(4) 0.54882(13) 0.0532(11) Uani 1 1 d . . . . .
F4 F 0.8365(2) 0.0872(4) 0.56185(13) 0.0529(11) Uani 1 1 d . . . . .
F5 F 0.6985(2) 0.1256(4) 0.62944(12) 0.0482(11) Uani 1 1 d . . . . .
F6 F 0.8444(2) 0.4523(4) 0.60062(11) 0.0418(9) Uani 1 1 d . . . . .
F7 F 0.7723(2) 0.4206(4) 0.72548(11) 0.0424(9) Uani 1 1 d . . . . .
F8 F 0.9039(2) 0.0623(4) 0.74834(12) 0.0444(10) Uani 1 1 d . . . . .
O1 O 0.9689(2) 0.3924(4) 0.66055(13) 0.0352(10) Uani 1 1 d . . . . .
O2 O 1.0294(2) 0.1719(4) 0.70519(13) 0.0370(11) Uani 1 1 d . . . . .
N1 N 0.9509(3) 0.2159(5) 0.58850(16) 0.0369(13) Uani 1 1 d . . . . .
N2 N 1.0508(3) 0.1726(5) 0.61922(16) 0.0358(13) Uani 1 1 d . . . . .
N3 N 0.8533(3) 0.2270(5) 0.69962(15) 0.0323(12) Uani 1 1 d . . . . .
N4 N 0.8236(3) 0.2579(5) 0.64318(15) 0.0366(13) Uani 1 1 d . . . . .
C1 C 0.9242(3) 0.4833(6) 0.6757(2) 0.0369(15) Uani 1 1 d . . . . .
H1A H 0.916850 0.462677 0.700196 0.044 Uiso 1 1 calc R U . . .
H1B H 0.878084 0.486022 0.663016 0.044 Uiso 1 1 calc R U . . .
C2 C 0.9607(4) 0.6051(7) 0.6734(3) 0.053(2) Uani 1 1 d . . . . .
H2A H 0.995608 0.617279 0.692750 0.063 Uiso 1 1 calc R U . . .
H2B H 0.927023 0.674081 0.672642 0.063 Uiso 1 1 calc R U . . .
C3 C 0.9952(4) 0.5898(7) 0.6391(2) 0.0465(18) Uani 1 1 d . . . . .
H3A H 0.961478 0.604724 0.619377 0.056 Uiso 1 1 calc R U . . .
H3B H 1.035346 0.646440 0.637471 0.056 Uiso 1 1 calc R U . . .
C4 C 1.0193(4) 0.4580(6) 0.6399(2) 0.0432(17) Uani 1 1 d . . . . .
H4A H 1.019344 0.423977 0.616225 0.052 Uiso 1 1 calc R U . . .
H4B H 1.067073 0.451413 0.650736 0.052 Uiso 1 1 calc R U . . .
C5 C 1.0774(3) 0.0776(7) 0.7176(2) 0.0400(16) Uani 1 1 d . . . . .
H5A H 1.095523 0.031083 0.698000 0.048 Uiso 1 1 calc R U . . .
H5B H 1.053787 0.019848 0.732914 0.048 Uiso 1 1 calc R U . . .
C6 C 1.1370(4) 0.1440(7) 0.7376(2) 0.0405(16) Uani 1 1 d . . . . .
H6A H 1.146311 0.106164 0.760555 0.049 Uiso 1 1 calc R U . . .
H6B H 1.180359 0.141364 0.724665 0.049 Uiso 1 1 calc R U . . .
C7 C 1.1113(4) 0.2754(7) 0.7411(2) 0.0432(17) Uani 1 1 d . . . . .
H7A H 1.118123 0.304203 0.765302 0.052 Uiso 1 1 calc R U . . .
H7B H 1.136479 0.331269 0.725873 0.052 Uiso 1 1 calc R U . . .
C8 C 1.0345(4) 0.2695(7) 0.7303(2) 0.0436(17) Uani 1 1 d . . . . .
H8A H 1.006159 0.250816 0.750366 0.052 Uiso 1 1 calc R U . . .
H8B H 1.018370 0.348076 0.719954 0.052 Uiso 1 1 calc R U . . .
C9 C 1.0180(4) 0.1912(6) 0.58848(19) 0.0359(15) Uani 1 1 d . . . . .
H9 H 1.042036 0.186917 0.567631 0.043 Uiso 1 1 calc R U . . .
C10 C 1.1188(3) 0.1239(6) 0.62084(19) 0.0367(15) Uani 1 1 d . . . . .
C11 C 1.1696(4) 0.1697(6) 0.6436(2) 0.0377(16) Uani 1 1 d . . . . .
C12 C 1.2357(4) 0.1180(7) 0.6489(2) 0.0432(17) Uani 1 1 d . . . . .
H12 H 1.268492 0.151128 0.665577 0.052 Uiso 1 1 calc R U . . .
C13 C 1.2528(4) 0.0168(8) 0.6292(2) 0.052(2) Uani 1 1 d . . . . .
H13 H 1.298083 -0.018741 0.631932 0.063 Uiso 1 1 calc R U . . .
C14 C 1.2046(4) -0.0314(8) 0.6059(2) 0.052(2) Uani 1 1 d . . . . .
H14 H 1.216220 -0.100729 0.592463 0.063 Uiso 1 1 calc R U . . .
C15 C 1.1388(4) 0.0206(7) 0.6019(2) 0.0456(18) Uani 1 1 d . . . . .
C16 C 0.9163(4) 0.2490(7) 0.55690(19) 0.0385(15) Uani 1 1 d . . . . .
C17 C 0.9355(4) 0.3492(7) 0.5372(2) 0.0448(18) Uani 1 1 d . . . . .
C18 C 0.8995(5) 0.3856(8) 0.5074(2) 0.0502(19) Uani 1 1 d . . . . .
H18 H 0.912888 0.457618 0.495606 0.060 Uiso 1 1 calc R U . . .
C19 C 0.8441(4) 0.3172(8) 0.4949(2) 0.053(2) Uani 1 1 d . . . . .
H19 H 0.820112 0.339565 0.473779 0.063 Uiso 1 1 calc R U . . .
C20 C 0.8229(4) 0.2152(9) 0.5129(2) 0.052(2) Uani 1 1 d . . . . .
H20 H 0.784881 0.166311 0.504225 0.063 Uiso 1 1 calc R U . . .
C21 C 0.8582(4) 0.1866(7) 0.5435(2) 0.0420(16) Uani 1 1 d . . . . .
C22 C 0.8050(3) 0.2546(6) 0.67509(18) 0.0340(14) Uani 1 1 d . . . . .
H22 H 0.758180 0.271566 0.680651 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7743(3) 0.2892(7) 0.61656(19) 0.0365(15) Uani 1 1 d . . . . .
C24 C 0.7128(4) 0.2232(7) 0.60897(19) 0.0396(16) Uani 1 1 d . . . . .
C25 C 0.6656(3) 0.2507(7) 0.5823(2) 0.0415(16) Uani 1 1 d . . . . .
H25 H 0.624679 0.202554 0.578124 0.050 Uiso 1 1 calc R U . . .
C26 C 0.6793(4) 0.3515(7) 0.5616(2) 0.0421(17) Uani 1 1 d . . . . .
H26 H 0.647141 0.373583 0.543217 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7400(4) 0.4200(7) 0.56780(19) 0.0392(16) Uani 1 1 d . . . . .
H27 H 0.749851 0.488598 0.553750 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7847(3) 0.3861(7) 0.59448(19) 0.0379(15) Uani 1 1 d . . . . .
C29 C 0.8374(3) 0.2381(6) 0.73390(18) 0.0341(14) Uani 1 1 d . . . . .
C30 C 0.7977(3) 0.3330(6) 0.74791(19) 0.0357(15) Uani 1 1 d . . . . .
C31 C 0.7853(4) 0.3459(7) 0.7821(2) 0.0407(16) Uani 1 1 d . . . . .
H31 H 0.758537 0.413385 0.789580 0.049 Uiso 1 1 calc R U . . .
C32 C 0.8115(4) 0.2610(7) 0.8057(2) 0.0428(17) Uani 1 1 d . . . . .
H32 H 0.802465 0.268435 0.829470 0.051 Uiso 1 1 calc R U . . .
C33 C 0.8515(4) 0.1639(7) 0.7940(2) 0.0418(17) Uani 1 1 d . . . . .
H33 H 0.870356 0.104140 0.809625 0.050 Uiso 1 1 calc R U . . .
C34 C 0.8630(3) 0.1568(6) 0.75951(19) 0.0362(15) Uani 1 1 d . . . . .
C35 C 0.9798(4) -0.0778(6) 0.6472(2) 0.0416(17) Uani 1 1 d . . . . .
H35 H 1.028312 -0.091932 0.644987 0.050 Uiso 1 1 calc R U . . .
C36 C 0.9451(4) -0.0740(7) 0.6784(2) 0.0471(18) Uani 1 1 d . . . . .
H36 H 0.965616 -0.087220 0.700966 0.057 Uiso 1 1 calc R U . . .
C37 C 0.8743(4) -0.0468(6) 0.6700(2) 0.0396(16) Uani 1 1 d . . . . .
H37 H 0.838840 -0.036916 0.686048 0.047 Uiso 1 1 calc R U . . .
C38 C 0.8648(4) -0.0368(7) 0.6343(2) 0.0454(18) Uani 1 1 d . . . . .
H38 H 0.821850 -0.019420 0.621949 0.054 Uiso 1 1 calc R U . . .
C39 C 0.9295(5) -0.0567(8) 0.6196(2) 0.053(2) Uani 1 1 d . . . . .
H39 H 0.938061 -0.056267 0.595619 0.064 Uiso 1 1 calc R U . . .
Nd2 Nd 0.44007(2) 0.55801(3) 0.64859(2) 0.03353(14) Uani 1 1 d . . . . .
F9 F 0.6533(2) 0.4504(4) 0.66456(11) 0.0417(9) Uani 1 1 d . . . . .
F10 F 0.6012(2) 0.7565(4) 0.58154(11) 0.0439(10) Uani 1 1 d . . . . .
F11 F 0.5183(2) 0.3226(4) 0.54340(13) 0.0507(11) Uani 1 1 d . . . . .
F12 F 0.3350(2) 0.6004(4) 0.56012(11) 0.0457(10) Uani 1 1 d . . . . .
F13 F 0.3370(2) 0.2703(4) 0.59459(13) 0.0498(11) Uani 1 1 d . . . . .
F14 F 0.1929(2) 0.5953(5) 0.62698(12) 0.0518(11) Uani 1 1 d . . . . .
F15 F 0.2787(2) 0.2991(4) 0.72152(11) 0.0422(9) Uani 1 1 d . . . . .
F16 F 0.3957(3) 0.6742(4) 0.74190(13) 0.0547(12) Uani 1 1 d . . . . .
O3 O 0.4690(2) 0.3294(4) 0.65574(14) 0.0389(11) Uani 1 1 d . . . . .
O4 O 0.5229(3) 0.5531(4) 0.70206(14) 0.0400(11) Uani 1 1 d . . . . .
N5 N 0.4595(3) 0.5025(5) 0.58554(16) 0.0387(13) Uani 1 1 d . . . . .
N6 N 0.5553(3) 0.5498(5) 0.61904(15) 0.0340(12) Uani 1 1 d . . . . .
N7 N 0.3515(3) 0.4989(5) 0.69422(16) 0.0372(13) Uani 1 1 d . . . . .
N8 N 0.3194(3) 0.4645(6) 0.63802(16) 0.0399(14) Uani 1 1 d . . . . .
C40 C 0.4237(4) 0.2399(6) 0.6708(2) 0.0416(16) Uani 1 1 d . . . . .
H40A H 0.373966 0.262540 0.666511 0.050 Uiso 0.719(10) 1 calc R U P A 1
H40B H 0.433761 0.233836 0.696098 0.050 Uiso 0.719(10) 1 calc R U P A 1
H40C H 0.380807 0.226525 0.655996 0.050 Uiso 0.281(10) 1 calc R U P A 2
H40D H 0.410391 0.265919 0.694104 0.050 Uiso 0.281(10) 1 calc R U P A 2
C41 C 0.4400(3) 0.1183(7) 0.65297(16) 0.0133(13) Uani 0.719(10) 1 d . U P A 1
H41A H 0.440783 0.050113 0.669832 0.016 Uiso 0.719(10) 1 calc R U P A 1
H41B H 0.404084 0.100488 0.634377 0.016 Uiso 0.719(10) 1 calc R U P A 1
C42 C 0.5042(4) 0.1320(8) 0.6395(3) 0.053(2) Uani 1 1 d . . . . .
H42A H 0.504202 0.093016 0.616409 0.064 Uiso 0.719(10) 1 calc R U P A 1
H42B H 0.540262 0.091229 0.654679 0.064 Uiso 0.719(10) 1 calc R U P A 1
H42C H 0.472184 0.104941 0.620124 0.064 Uiso 0.281(10) 1 calc R U P A 2
H42D H 0.547325 0.081844 0.639646 0.064 Uiso 0.281(10) 1 calc R U P A 2
C43 C 0.5208(4) 0.2652(7) 0.6365(2) 0.050(2) Uani 1 1 d . . . . .
H43A H 0.568490 0.282421 0.646376 0.060 Uiso 1 1 calc R U . . .
H43B H 0.518105 0.291052 0.611969 0.060 Uiso 1 1 calc R U . . .
C44 C 0.5698(4) 0.6491(7) 0.7159(2) 0.0454(18) Uani 1 1 d . . . . .
H44A H 0.543772 0.708694 0.729594 0.055 Uiso 1 1 calc R U . . .
H44B H 0.591498 0.693467 0.696817 0.055 Uiso 1 1 calc R U . . .
C45 C 0.6252(4) 0.5847(7) 0.7385(2) 0.0470(18) Uani 1 1 d . . . . .
H45A H 0.628492 0.623057 0.761650 0.056 Uiso 0.5 1 calc R U P B 1
H45B H 0.671268 0.592128 0.728119 0.056 Uiso 0.5 1 calc R U P B 1
H45C H 0.646086 0.638534 0.756772 0.056 Uiso 0.5 1 calc R U P C 2
H45D H 0.662382 0.547615 0.724974 0.056 Uiso 0.5 1 calc R U P C 2
C46 C 0.6053(8) 0.4484(14) 0.7417(4) 0.037(3) Uani 0.5 1 d . . P D 1
H46A H 0.607192 0.421133 0.766082 0.045 Uiso 0.5 1 calc R U P D 1
H46B H 0.635858 0.395156 0.728212 0.045 Uiso 0.5 1 calc R U P D 1
C47 C 0.5284(4) 0.4504(7) 0.7258(3) 0.054(2) Uani 1 1 d . . . . .
H47A H 0.517758 0.372799 0.713347 0.065 Uiso 0.5 1 calc R U P D 1
H47B H 0.494945 0.460113 0.744258 0.065 Uiso 0.5 1 calc R U P D 1
H47C H 0.482061 0.430174 0.734491 0.065 Uiso 0.5 1 calc R U P D 2
H47D H 0.546743 0.377250 0.714083 0.065 Uiso 0.5 1 calc R U P D 2
C48 C 0.5274(3) 0.5302(6) 0.58778(19) 0.0337(14) Uani 1 1 d . . . . .
H48 H 0.554255 0.535631 0.567854 0.040 Uiso 1 1 calc R U . . .
C49 C 0.6230(3) 0.5990(6) 0.62240(18) 0.0341(14) Uani 1 1 d . . . . .
C50 C 0.6711(3) 0.5513(6) 0.64673(19) 0.0347(15) Uani 1 1 d . . . . .
C51 C 0.7377(4) 0.6000(8) 0.6539(2) 0.0447(17) Uani 1 1 d . . . . .
H51 H 0.768373 0.564378 0.671083 0.054 Uiso 1 1 calc R U . . .
C52 C 0.7580(4) 0.7012(7) 0.6354(2) 0.0454(18) Uani 1 1 d . . . . .
H52 H 0.803454 0.734833 0.639490 0.055 Uiso 1 1 calc R U . . .
C53 C 0.7119(4) 0.7541(7) 0.6106(2) 0.0435(17) Uani 1 1 d . . . . .
H53 H 0.725206 0.823971 0.597842 0.052 Uiso 1 1 calc R U . . .
C54 C 0.6466(4) 0.7025(7) 0.60503(19) 0.0382(15) Uani 1 1 d . . . . .
C55 C 0.4292(3) 0.4661(6) 0.55383(19) 0.0364(15) Uani 1 1 d . . . . .
C56 C 0.4566(3) 0.3764(7) 0.5326(2) 0.0394(16) Uani 1 1 d . . . . .
C57 C 0.4236(4) 0.3318(7) 0.5026(2) 0.0443(17) Uani 1 1 d . . . . .
H57 H 0.444813 0.270043 0.489330 0.053 Uiso 1 1 calc R U . . .
C58 C 0.3587(4) 0.3800(7) 0.4923(2) 0.0450(17) Uani 1 1 d . . . . .
H58 H 0.334887 0.351048 0.471834 0.054 Uiso 1 1 calc R U . . .
C59 C 0.3281(4) 0.4710(7) 0.5122(2) 0.0419(16) Uani 1 1 d . . . . .
H59 H 0.283618 0.504178 0.505497 0.050 Uiso 1 1 calc R U . . .
C60 C 0.3643(4) 0.5112(7) 0.5416(2) 0.0395(16) Uani 1 1 d . . . . .
C61 C 0.3028(3) 0.4693(6) 0.6702(2) 0.0363(15) Uani 1 1 d . . . . .
H61 H 0.256404 0.451723 0.676381 0.044 Uiso 1 1 calc R U . . .
C62 C 0.2669(4) 0.4343(7) 0.6125(2) 0.0392(16) Uani 1 1 d . . . . .
C63 C 0.2763(4) 0.3350(7) 0.5903(2) 0.0433(17) Uani 1 1 d . . . . .
C64 C 0.2271(5) 0.3005(8) 0.5648(2) 0.051(2) Uani 1 1 d . . . . .
H64 H 0.234965 0.231329 0.550618 0.061 Uiso 1 1 calc R U . . .
C65 C 0.1662(5) 0.3686(8) 0.5603(2) 0.053(2) Uani 1 1 d . . . . .
H65 H 0.132220 0.346769 0.542669 0.063 Uiso 1 1 calc R U . . .
C66 C 0.1550(4) 0.4671(8) 0.5812(2) 0.0480(19) Uani 1 1 d . . . . .
H66 H 0.113376 0.514186 0.578173 0.058 Uiso 1 1 calc R U . . .
C67 C 0.2051(4) 0.4972(8) 0.6067(2) 0.0428(17) Uani 1 1 d . . . . .
C68 C 0.3362(3) 0.4910(7) 0.72882(19) 0.0371(15) Uani 1 1 d . . . . .
C69 C 0.3011(3) 0.3915(6) 0.7435(2) 0.0370(15) Uani 1 1 d . . . . .
C70 C 0.2889(4) 0.3788(7) 0.7779(2) 0.0423(16) Uani 1 1 d . . . . .
H70 H 0.264572 0.309278 0.785924 0.051 Uiso 1 1 calc R U . . .
C71 C 0.3126(4) 0.4691(8) 0.8006(2) 0.0483(18) Uani 1 1 d . . . . .
H71 H 0.304410 0.462746 0.824556 0.058 Uiso 1 1 calc R U . . .
C72 C 0.3488(4) 0.5700(8) 0.7881(2) 0.0497(19) Uani 1 1 d . . . . .
H72 H 0.365580 0.632947 0.803313 0.060 Uiso 1 1 calc R U . . .
C73 C 0.3594(4) 0.5760(7) 0.7536(2) 0.0421(17) Uani 1 1 d . . . . .
C74 C 0.3721(4) 0.7713(6) 0.6631(2) 0.0460(19) Uani 1 1 d . . . . .
H74 H 0.336795 0.762237 0.679322 0.055 Uiso 1 1 calc R U . . .
C75 C 0.3631(4) 0.7585(7) 0.6275(2) 0.0490(19) Uani 1 1 d . . . . .
H75 H 0.320127 0.740830 0.615148 0.059 Uiso 1 1 calc R U . . .
C76 C 0.4280(5) 0.7758(8) 0.6125(2) 0.057(2) Uani 1 1 d . . . . .
H76 H 0.436825 0.772302 0.588634 0.068 Uiso 1 1 calc R U . . .
C77 C 0.4778(4) 0.7997(6) 0.6403(2) 0.0470(19) Uani 1 1 d . . . . .
H77 H 0.526461 0.813005 0.638288 0.056 Uiso 1 1 calc R U . . .
C78 C 0.4425(4) 0.8001(7) 0.6708(2) 0.0463(18) Uani 1 1 d . . . . .
H78 H 0.462771 0.817038 0.693205 0.056 Uiso 1 1 calc R U . . .
O5 O 0.5425(5) 0.1264(9) 0.4719(3) 0.100(3) Uani 1 1 d . U . . .
C79 C 0.6119(8) 0.1214(15) 0.4873(4) 0.110(4) Uani 1 1 d . U . . .
H79A H 0.609569 0.129373 0.512690 0.133 Uiso 1 1 calc R U . . .
H79B H 0.639075 0.191772 0.478979 0.133 Uiso 1 1 calc R U . . .
C80 C 0.6499(10) 0.0025(17) 0.4791(5) 0.140(5) Uani 1 1 d . U . . .
H80A H 0.650427 -0.056714 0.498453 0.168 Uiso 1 1 calc R U . . .
H80B H 0.698149 0.017039 0.471907 0.168 Uiso 1 1 calc R U . . .
C81 C 0.6002(7) -0.0363(13) 0.4488(4) 0.095(3) Uani 1 1 d . U . . .
H81A H 0.617910 -0.006007 0.426785 0.114 Uiso 1 1 calc R U . . .
H81B H 0.597428 -0.126886 0.447637 0.114 Uiso 1 1 calc R U . . .
C82 C 0.5310(7) 0.0148(12) 0.4539(4) 0.091(3) Uani 1 1 d . U . . .
H82A H 0.505659 0.029536 0.431392 0.109 Uiso 1 1 calc R U . . .
H82B H 0.503065 -0.042032 0.467629 0.109 Uiso 1 1 calc R U . . .
O6 O 0.1010(8) 0.1726(13) 0.4988(3) 0.152(4) Uani 1 1 d . U . . .
C83 C 0.1580(8) 0.2125(16) 0.4744(4) 0.108(4) Uani 1 1 d . U . . .
H83A H 0.194386 0.263409 0.486473 0.130 Uiso 1 1 calc R U . . .
H83B H 0.180124 0.141383 0.463440 0.130 Uiso 1 1 calc R U . . .
C84 C 0.1142(6) 0.2849(11) 0.4492(3) 0.075(3) Uani 1 1 d . U . . .
H84A H 0.123718 0.373663 0.451775 0.091 Uiso 1 1 calc R U . . .
H84B H 0.122718 0.259950 0.425183 0.091 Uiso 1 1 calc R U . . .
C85 C 0.0416(7) 0.2556(12) 0.4580(4) 0.091(3) Uani 1 1 d . U . . .
H85A H 0.019600 0.328471 0.468192 0.110 Uiso 1 1 calc R U . . .
H85B H 0.013577 0.232055 0.436888 0.110 Uiso 1 1 calc R U . . .
C86 C 0.0431(10) 0.1598(18) 0.4815(5) 0.127(5) Uani 1 1 d . U . . .
H86A H 0.003207 0.165246 0.496759 0.153 Uiso 1 1 calc R U . . .
H86B H 0.041200 0.079867 0.469408 0.153 Uiso 1 1 calc R U . . .
C46A C 0.5744(11) 0.4869(18) 0.7529(4) 0.054(4) Uani 0.5 1 d . . P D 2
H46C H 0.601263 0.415510 0.762095 0.065 Uiso 0.5 1 calc R U P D 2
H46D H 0.548053 0.522570 0.771809 0.065 Uiso 0.5 1 calc R U P D 2
C41A C 0.4701(9) 0.1220(16) 0.6729(4) 0.0133(13) Uani 0.281(10) 1 d . U P A 2
H41C H 0.504651 0.124630 0.692754 0.016 Uiso 0.281(10) 1 calc R U P A 2
H41D H 0.441568 0.046682 0.674124 0.016 Uiso 0.281(10) 1 calc R U P A 2


_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
Nd1 O1 2.544(5) . ?
Nd1 O2 2.550(5) . ?
Nd1 N1 2.581(6) . ?
Nd1 N2 2.514(6) . ?
Nd1 N3 2.623(5) . ?
Nd1 N4 2.501(6) . ?
Nd1 C35 2.759(7) . ?
Nd1 C36 2.785(8) . ?
Nd1 C37 2.747(7) . ?
Nd1 C38 2.736(7) . ?
Nd1 C39 2.755(8) . ?
F1 C11 1.350(8) . ?
F2 C15 1.352(9) . ?
F3 C17 1.348(9) . ?
F4 C21 1.373(9) . ?
F5 C24 1.364(9) . ?
F6 C28 1.363(8) . ?
F7 C30 1.365(8) . ?
F8 C34 1.377(8) . ?
O1 C1 1.452(8) . ?
O1 C4 1.469(8) . ?
O2 C5 1.445(8) . ?
O2 C8 1.443(9) . ?
N1 C9 1.312(9) . ?
N1 C16 1.410(10) . ?
N2 C9 1.333(10) . ?
N2 C10 1.405(9) . ?
N3 C22 1.328(9) . ?
N3 C29 1.382(9) . ?
N4 C22 1.303(9) . ?
N4 C23 1.405(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.506(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.509(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.528(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.524(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C10 C11 1.375(11) . ?
C10 C15 1.408(11) . ?
C11 C12 1.391(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(11) . ?
C16 C17 1.392(11) . ?
C16 C21 1.385(10) . ?
C17 C18 1.376(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.365(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(10) . ?
C23 C28 1.381(10) . ?
C24 C25 1.371(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.361(10) . ?
C29 C30 1.409(10) . ?
C29 C34 1.401(10) . ?
C30 C31 1.363(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.365(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.408(11) . ?
C35 C39 1.422(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.411(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.406(12) . ?
C39 H39 0.9500 . ?
Nd2 O3 2.567(5) . ?
Nd2 O4 2.546(5) . ?
Nd2 N5 2.561(6) . ?
Nd2 N6 2.536(6) . ?
Nd2 N7 2.589(6) . ?
Nd2 N8 2.540(6) . ?
Nd2 C74 2.738(7) . ?
Nd2 C75 2.739(7) . ?
Nd2 C76 2.760(8) . ?
Nd2 C77 2.757(7) . ?
Nd2 C78 2.777(8) . ?
F9 C50 1.352(8) . ?
F10 C54 1.360(8) . ?
F11 C56 1.366(8) . ?
F12 C60 1.346(9) . ?
F13 C63 1.363(9) . ?
F14 C67 1.355(9) . ?
F15 C69 1.374(8) . ?
F16 C73 1.367(9) . ?
O3 C40 1.447(8) . ?
O3 C43 1.450(9) . ?
O4 C44 1.464(9) . ?
O4 C47 1.449(9) . ?
N5 C48 1.333(8) . ?
N5 C55 1.390(10) . ?
N6 C48 1.316(9) . ?
N6 C49 1.404(8) . ?
N7 C61 1.325(9) . ?
N7 C68 1.389(9) . ?
N8 C61 1.303(9) . ?
N8 C62 1.412(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C41 1.535(10) . ?
C40 C41A 1.563(18) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.367(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C43 1.493(11) . ?
C42 C41A 1.480(18) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.514(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 C46 1.542(16) . ?
C45 C46A 1.564(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.567(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C46A 1.39(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(10) . ?
C49 C54 1.400(10) . ?
C50 C51 1.396(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(10) . ?
C55 C56 1.398(10) . ?
C55 C60 1.397(10) . ?
C56 C57 1.383(11) . ?
C57 H57 0.9500 . ?
C57 C58 1.389(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.401(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.376(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.402(11) . ?
C62 C67 1.376(11) . ?
C63 C64 1.381(12) . ?
C64 H64 0.9500 . ?
C64 C65 1.386(13) . ?
C65 H65 0.9500 . ?
C65 C66 1.369(13) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(11) . ?
C68 C69 1.410(10) . ?
C68 C73 1.391(11) . ?
C69 C70 1.371(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.384(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.400(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.363(12) . ?
C74 H74 0.9500 . ?
C74 C75 1.390(12) . ?
C74 C78 1.402(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.408(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.426(13) . ?
C77 H77 0.9500 . ?
C77 C78 1.390(12) . ?
C78 H78 0.9500 . ?
O5 C79 1.431(17) . ?
O5 C82 1.414(15) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.53(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.53(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.460(18) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
O6 C83 1.540(19) . ?
O6 C86 1.27(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.484(18) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.482(16) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.38(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?

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 Nd1 O2 76.41(15) . . ?
O1 Nd1 N1 82.95(17) . . ?
O1 Nd1 N3 78.84(16) . . ?
O1 Nd1 C35 153.44(19) . . ?
O1 Nd1 C36 150.9(2) . . ?
O1 Nd1 C37 152.74(19) . . ?
O1 Nd1 C38 156.5(2) . . ?
O1 Nd1 C39 157.2(2) . . ?
O2 Nd1 N1 133.62(17) . . ?
O2 Nd1 N3 82.76(16) . . ?
O2 Nd1 C35 86.1(2) . . ?
O2 Nd1 C36 75.5(2) . . ?
O2 Nd1 C37 97.9(2) . . ?
O2 Nd1 C38 124.0(2) . . ?
O2 Nd1 C39 116.0(2) . . ?
N1 Nd1 N3 133.21(17) . . ?
N1 Nd1 C35 95.4(2) . . ?
N1 Nd1 C36 122.7(2) . . ?
N1 Nd1 C37 117.6(2) . . ?
N1 Nd1 C38 88.4(2) . . ?
N1 Nd1 C39 74.7(2) . . ?
N2 Nd1 O1 82.02(17) . . ?
N2 Nd1 O2 83.57(18) . . ?
N2 Nd1 N1 52.42(19) . . ?
N2 Nd1 N3 158.62(18) . . ?
N2 Nd1 C35 76.2(2) . . ?
N2 Nd1 C36 102.2(2) . . ?
N2 Nd1 C37 124.3(2) . . ?
N2 Nd1 C38 109.6(2) . . ?
N2 Nd1 C39 80.6(2) . . ?
N3 Nd1 C35 119.0(2) . . ?
N3 Nd1 C36 90.2(2) . . ?
N3 Nd1 C37 74.0(2) . . ?
N3 Nd1 C38 91.7(2) . . ?
N3 Nd1 C39 120.3(2) . . ?
N4 Nd1 O1 78.36(17) . . ?
N4 Nd1 O2 131.72(18) . . ?
N4 Nd1 N1 82.11(18) . . ?
N4 Nd1 N2 132.27(19) . . ?
N4 Nd1 N3 52.20(18) . . ?
N4 Nd1 C35 127.8(2) . . ?
N4 Nd1 C36 115.8(2) . . ?
N4 Nd1 C37 86.5(2) . . ?
N4 Nd1 C38 78.9(2) . . ?
N4 Nd1 C39 102.9(2) . . ?
C35 Nd1 C36 29.4(2) . . ?
C37 Nd1 C35 48.6(2) . . ?
C37 Nd1 C36 29.5(2) . . ?
C37 Nd1 C39 48.7(2) . . ?
C38 Nd1 C35 48.9(2) . . ?
C38 Nd1 C36 48.7(2) . . ?
C38 Nd1 C37 29.3(2) . . ?
C38 Nd1 C39 29.7(2) . . ?
C39 Nd1 C35 29.9(3) . . ?
C39 Nd1 C36 48.9(3) . . ?
C1 O1 Nd1 126.3(4) . . ?
C1 O1 C4 107.7(5) . . ?
C4 O1 Nd1 123.2(4) . . ?
C5 O2 Nd1 128.5(4) . . ?
C8 O2 Nd1 125.0(4) . . ?
C8 O2 C5 106.3(5) . . ?
C9 N1 Nd1 93.8(4) . . ?
C9 N1 C16 118.0(6) . . ?
C16 N1 Nd1 148.1(4) . . ?
C9 N2 Nd1 96.3(4) . . ?
C9 N2 C10 119.4(6) . . ?
C10 N2 Nd1 138.7(5) . . ?
C22 N3 Nd1 91.2(4) . . ?
C22 N3 C29 119.3(5) . . ?
C29 N3 Nd1 149.4(4) . . ?
C22 N4 Nd1 97.4(4) . . ?
C22 N4 C23 119.9(6) . . ?
C23 N4 Nd1 141.7(5) . . ?
O1 C1 H1A 110.3 . . ?
O1 C1 H1B 110.3 . . ?
O1 C1 C2 107.0(6) . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
C1 C2 H2A 111.7 . . ?
C1 C2 H2B 111.7 . . ?
C1 C2 C3 100.4(6) . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2A 111.7 . . ?
C3 C2 H2B 111.7 . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 C2 103.4(6) . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
O1 C4 C3 105.5(6) . . ?
O1 C4 H4A 110.6 . . ?
O1 C4 H4B 110.6 . . ?
C3 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.8 . . ?
O2 C5 H5A 110.5 . . ?
O2 C5 H5B 110.5 . . ?
O2 C5 C6 106.1(6) . . ?
H5A C5 H5B 108.7 . . ?
C6 C5 H5A 110.5 . . ?
C6 C5 H5B 110.5 . . ?
C5 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C7 C6 C5 104.8(6) . . ?
C7 C6 H6A 110.8 . . ?
C7 C6 H6B 110.8 . . ?
C6 C7 H7A 110.9 . . ?
C6 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
C8 C7 C6 104.4(6) . . ?
C8 C7 H7A 110.9 . . ?
C8 C7 H7B 110.9 . . ?
O2 C8 C7 104.5(6) . . ?
O2 C8 H8A 110.8 . . ?
O2 C8 H8B 110.8 . . ?
C7 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
N1 C9 N2 116.6(6) . . ?
N1 C9 H9 121.7 . . ?
N2 C9 H9 121.7 . . ?
N2 C10 C15 123.7(7) . . ?
C11 C10 N2 121.1(7) . . ?
C11 C10 C15 115.1(6) . . ?
F1 C11 C10 118.5(6) . . ?
F1 C11 C12 117.7(7) . . ?
C10 C11 C12 123.8(7) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.6(8) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(8) . . ?
C15 C14 H14 120.0 . . ?
F2 C15 C10 118.3(7) . . ?
F2 C15 C14 119.1(7) . . ?
C14 C15 C10 122.6(8) . . ?
C17 C16 N1 123.5(7) . . ?
C21 C16 N1 122.3(7) . . ?
C21 C16 C17 114.2(7) . . ?
F3 C17 C16 118.7(7) . . ?
F3 C17 C18 117.8(7) . . ?
C18 C17 C16 123.5(7) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(8) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(8) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.3(8) . . ?
C21 C20 H20 120.9 . . ?
F4 C21 C16 116.8(7) . . ?
C20 C21 F4 118.7(7) . . ?
C20 C21 C16 124.5(8) . . ?
N3 C22 H22 120.9 . . ?
N4 C22 N3 118.2(6) . . ?
N4 C22 H22 120.9 . . ?
C24 C23 N4 123.9(7) . . ?
C28 C23 N4 121.9(6) . . ?
C28 C23 C24 114.2(7) . . ?
F5 C24 C23 118.1(6) . . ?
F5 C24 C25 117.7(6) . . ?
C25 C24 C23 124.2(7) . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.0(7) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(7) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.3(7) . . ?
C28 C27 H27 120.9 . . ?
F6 C28 C23 116.3(6) . . ?
C27 C28 F6 118.7(7) . . ?
C27 C28 C23 125.0(7) . . ?
N3 C29 C30 125.6(6) . . ?
N3 C29 C34 122.6(6) . . ?
C34 C29 C30 111.6(6) . . ?
F7 C30 C29 116.9(6) . . ?
C31 C30 F7 118.1(6) . . ?
C31 C30 C29 125.0(7) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(7) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.8(7) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.6(7) . . ?
C34 C33 H33 120.7 . . ?
F8 C34 C29 115.8(6) . . ?
C33 C34 F8 118.1(6) . . ?
C33 C34 C29 126.0(7) . . ?
Nd1 C35 H35 115.0 . . ?
C36 C35 Nd1 76.3(4) . . ?
C36 C35 H35 125.9 . . ?
C36 C35 C39 108.2(7) . . ?
C39 C35 Nd1 74.9(4) . . ?
C39 C35 H35 125.9 . . ?
Nd1 C36 H36 117.7 . . ?
C35 C36 Nd1 74.3(4) . . ?
C35 C36 H36 126.5 . . ?
C35 C36 C37 107.1(8) . . ?
C37 C36 Nd1 73.7(4) . . ?
C37 C36 H36 126.5 . . ?
Nd1 C37 H37 114.9 . . ?
C36 C37 Nd1 76.7(4) . . ?
C36 C37 H37 125.5 . . ?
C38 C37 Nd1 74.9(4) . . ?
C38 C37 C36 109.0(7) . . ?
C38 C37 H37 125.5 . . ?
Nd1 C38 H38 114.8 . . ?
C37 C38 Nd1 75.7(4) . . ?
C37 C38 H38 125.8 . . ?
C37 C38 C39 108.5(7) . . ?
C39 C38 Nd1 75.9(4) . . ?
C39 C38 H38 125.8 . . ?
Nd1 C39 H39 116.2 . . ?
C35 C39 Nd1 75.2(4) . . ?
C35 C39 H39 126.4 . . ?
C38 C39 Nd1 74.4(4) . . ?
C38 C39 C35 107.2(8) . . ?
C38 C39 H39 126.4 . . ?
O3 Nd2 N7 80.18(17) . . ?
O3 Nd2 C74 154.9(2) . . ?
O3 Nd2 C75 156.6(2) . . ?
O3 Nd2 C76 154.6(2) . . ?
O3 Nd2 C77 152.33(19) . . ?
O3 Nd2 C78 152.9(2) . . ?
O4 Nd2 O3 76.66(16) . . ?
O4 Nd2 N5 131.06(17) . . ?
O4 Nd2 N7 80.90(17) . . ?
O4 Nd2 C74 97.7(2) . . ?
O4 Nd2 C75 124.3(2) . . ?
O4 Nd2 C76 117.6(2) . . ?
O4 Nd2 C77 87.6(2) . . ?
O4 Nd2 C78 76.6(2) . . ?
N5 Nd2 O3 80.36(18) . . ?
N5 Nd2 N7 136.26(19) . . ?
N5 Nd2 C74 119.3(2) . . ?
N5 Nd2 C75 90.3(2) . . ?
N5 Nd2 C76 74.5(2) . . ?
N5 Nd2 C77 93.7(2) . . ?
N5 Nd2 C78 121.3(2) . . ?
N6 Nd2 O3 80.01(16) . . ?
N6 Nd2 O4 81.13(18) . . ?
N6 Nd2 N5 52.48(18) . . ?
N6 Nd2 N7 155.80(18) . . ?
N6 Nd2 N8 135.83(19) . . ?
N6 Nd2 C74 123.7(2) . . ?
N6 Nd2 C75 111.1(2) . . ?
N6 Nd2 C76 81.7(2) . . ?
N6 Nd2 C77 75.1(2) . . ?
N6 Nd2 C78 99.9(2) . . ?
N7 Nd2 C74 74.8(2) . . ?
N7 Nd2 C75 92.4(2) . . ?
N7 Nd2 C76 121.2(2) . . ?
N7 Nd2 C77 120.1(2) . . ?
N7 Nd2 C78 91.5(2) . . ?
N8 Nd2 O3 79.44(18) . . ?
N8 Nd2 O4 130.36(18) . . ?
N8 Nd2 N5 85.68(19) . . ?
N8 Nd2 N7 52.37(19) . . ?
N8 Nd2 C74 86.4(2) . . ?
N8 Nd2 C75 78.5(2) . . ?
N8 Nd2 C76 102.2(3) . . ?
N8 Nd2 C77 127.3(2) . . ?
N8 Nd2 C78 115.7(2) . . ?
C74 Nd2 C75 29.4(3) . . ?
C74 Nd2 C76 49.0(3) . . ?
C74 Nd2 C77 48.8(2) . . ?
C74 Nd2 C78 29.4(2) . . ?
C75 Nd2 C76 29.7(3) . . ?
C75 Nd2 C77 48.8(2) . . ?
C75 Nd2 C78 48.3(3) . . ?
C76 Nd2 C78 48.6(3) . . ?
C77 Nd2 C76 30.0(3) . . ?
C77 Nd2 C78 29.1(2) . . ?
C40 O3 Nd2 124.6(4) . . ?
C40 O3 C43 108.7(5) . . ?
C43 O3 Nd2 124.3(4) . . ?
C44 O4 Nd2 128.9(4) . . ?
C47 O4 Nd2 123.7(4) . . ?
C47 O4 C44 107.3(6) . . ?
C48 N5 Nd2 94.1(4) . . ?
C48 N5 C55 119.0(6) . . ?
C55 N5 Nd2 146.8(4) . . ?
C48 N6 Nd2 95.7(4) . . ?
C48 N6 C49 118.6(6) . . ?
C49 N6 Nd2 139.9(4) . . ?
C61 N7 Nd2 92.5(4) . . ?
C61 N7 C68 119.2(6) . . ?
C68 N7 Nd2 148.3(4) . . ?
C61 N8 Nd2 95.3(4) . . ?
C61 N8 C62 118.7(6) . . ?
C62 N8 Nd2 144.7(5) . . ?
O3 C40 H40A 110.7 . . ?
O3 C40 H40B 110.7 . . ?
O3 C40 H40C 111.2 . . ?
O3 C40 H40D 111.2 . . ?
O3 C40 C41 105.2(5) . . ?
O3 C40 C41A 103.0(8) . . ?
H40A C40 H40B 108.8 . . ?
H40C C40 H40D 109.1 . . ?
C41 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
C41A C40 H40C 111.2 . . ?
C41A C40 H40D 111.2 . . ?
C40 C41 H41A 110.4 . . ?
C40 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 C40 106.5(6) . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
C41 C42 C43 109.5(7) . . ?
H42A C42 H42B 108.2 . . ?
H42C C42 H42D 109.0 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C43 C42 H42C 110.9 . . ?
C43 C42 H42D 110.9 . . ?
C41A C42 H42C 110.9 . . ?
C41A C42 H42D 110.9 . . ?
C41A C42 C43 104.1(9) . . ?
O3 C43 C42 106.0(6) . . ?
O3 C43 H43A 110.5 . . ?
O3 C43 H43B 110.5 . . ?
C42 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
O4 C44 H44A 110.5 . . ?
O4 C44 H44B 110.5 . . ?
O4 C44 C45 106.1(6) . . ?
H44A C44 H44B 108.7 . . ?
C45 C44 H44A 110.5 . . ?
C45 C44 H44B 110.5 . . ?
C44 C45 H45A 109.9 . . ?
C44 C45 H45B 109.9 . . ?
C44 C45 H45C 112.7 . . ?
C44 C45 H45D 112.7 . . ?
C44 C45 C46 109.0(8) . . ?
C44 C45 C46A 95.4(10) . . ?
H45A C45 H45B 108.3 . . ?
H45C C45 H45D 110.2 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
C46A C45 H45C 112.7 . . ?
C46A C45 H45D 112.7 . . ?
C45 C46 H46A 111.6 . . ?
C45 C46 H46B 111.6 . . ?
C45 C46 C47 100.7(10) . . ?
H46A C46 H46B 109.4 . . ?
C47 C46 H46A 111.6 . . ?
C47 C46 H46B 111.6 . . ?
O4 C47 C46 107.3(8) . . ?
O4 C47 H47A 110.2 . . ?
O4 C47 H47B 110.2 . . ?
O4 C47 H47C 110.5 . . ?
O4 C47 H47D 110.5 . . ?
C46 C47 H47A 110.2 . . ?
C46 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
H47C C47 H47D 108.7 . . ?
C46A C47 O4 106.3(10) . . ?
C46A C47 H47C 110.5 . . ?
C46A C47 H47D 110.5 . . ?
N5 C48 H48 121.7 . . ?
N6 C48 N5 116.5(6) . . ?
N6 C48 H48 121.7 . . ?
C50 C49 N6 119.9(6) . . ?
C50 C49 C54 114.3(6) . . ?
C54 C49 N6 125.6(6) . . ?
F9 C50 C49 118.5(6) . . ?
F9 C50 C51 117.3(7) . . ?
C49 C50 C51 124.1(7) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 C50 118.6(7) . . ?
C52 C51 H51 120.7 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.1(7) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.8 . . ?
C54 C53 C52 118.5(7) . . ?
C54 C53 H53 120.8 . . ?
F10 C54 C49 117.4(6) . . ?
F10 C54 C53 118.1(7) . . ?
C53 C54 C49 124.4(7) . . ?
N5 C55 C56 124.6(6) . . ?
N5 C55 C60 121.6(7) . . ?
C60 C55 C56 113.6(7) . . ?
F11 C56 C55 117.6(7) . . ?
F11 C56 C57 117.4(7) . . ?
C57 C56 C55 124.9(7) . . ?
C56 C57 H57 120.9 . . ?
C56 C57 C58 118.2(7) . . ?
C58 C57 H57 120.9 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.2(7) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.8 . . ?
C60 C59 C58 118.3(7) . . ?
C60 C59 H59 120.8 . . ?
F12 C60 C55 117.5(7) . . ?
F12 C60 C59 117.7(6) . . ?
C59 C60 C55 124.8(7) . . ?
N7 C61 H61 120.5 . . ?
N8 C61 N7 119.0(6) . . ?
N8 C61 H61 120.5 . . ?
C63 C62 N8 120.1(7) . . ?
C67 C62 N8 125.0(7) . . ?
C67 C62 C63 114.8(7) . . ?
F13 C63 C62 117.3(7) . . ?
F13 C63 C64 119.6(7) . . ?
C64 C63 C62 123.1(7) . . ?
C63 C64 H64 120.5 . . ?
C63 C64 C65 118.9(8) . . ?
C65 C64 H64 120.5 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.1(8) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 120.5 . . ?
C65 C66 C67 119.0(8) . . ?
C67 C66 H66 120.5 . . ?
F14 C67 C62 118.0(7) . . ?
F14 C67 C66 118.0(7) . . ?
C62 C67 C66 124.0(8) . . ?
N7 C68 C69 124.3(7) . . ?
N7 C68 C73 123.3(6) . . ?
C73 C68 C69 112.2(7) . . ?
F15 C69 C68 117.1(6) . . ?
C70 C69 F15 117.6(6) . . ?
C70 C69 C68 125.2(7) . . ?
C69 C70 H70 120.7 . . ?
C69 C70 C71 118.7(7) . . ?
C71 C70 H70 120.7 . . ?
C70 C71 H71 120.3 . . ?
C70 C71 C72 119.5(8) . . ?
C72 C71 H71 120.3 . . ?
C71 C72 H72 120.7 . . ?
C73 C72 C71 118.5(8) . . ?
C73 C72 H72 120.7 . . ?
F16 C73 C68 116.4(7) . . ?
C72 C73 F16 117.7(7) . . ?
C72 C73 C68 125.9(7) . . ?
Nd2 C74 H74 114.1 . . ?
C75 C74 Nd2 75.4(4) . . ?
C75 C74 H74 126.1 . . ?
C75 C74 C78 107.8(7) . . ?
C78 C74 Nd2 76.8(4) . . ?
C78 C74 H74 126.1 . . ?
Nd2 C75 H75 115.3 . . ?
C74 C75 Nd2 75.2(4) . . ?
C74 C75 H75 125.5 . . ?
C74 C75 C76 109.0(8) . . ?
C76 C75 Nd2 76.0(4) . . ?
C76 C75 H75 125.5 . . ?
Nd2 C76 H76 116.3 . . ?
C75 C76 Nd2 74.3(5) . . ?
C75 C76 H76 126.7 . . ?
C75 C76 C77 106.6(8) . . ?
C77 C76 Nd2 74.9(4) . . ?
C77 C76 H76 126.7 . . ?
Nd2 C77 H77 114.8 . . ?
C76 C77 Nd2 75.2(5) . . ?
C76 C77 H77 126.0 . . ?
C78 C77 Nd2 76.3(4) . . ?
C78 C77 C76 107.9(7) . . ?
C78 C77 H77 126.0 . . ?
Nd2 C78 H78 117.9 . . ?
C74 C78 Nd2 73.7(4) . . ?
C74 C78 H78 125.7 . . ?
C77 C78 Nd2 74.6(4) . . ?
C77 C78 C74 108.6(8) . . ?
C77 C78 H78 125.7 . . ?
C82 O5 C79 107.0(11) . . ?
O5 C79 H79A 109.0 . . ?
O5 C79 H79B 109.0 . . ?
O5 C79 C80 112.7(13) . . ?
H79A C79 H79B 107.8 . . ?
C80 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
C79 C80 H80A 112.5 . . ?
C79 C80 H80B 112.5 . . ?
C79 C80 C81 96.3(14) . . ?
H80A C80 H80B 110.0 . . ?
C81 C80 H80A 112.5 . . ?
C81 C80 H80B 112.5 . . ?
C80 C81 H81A 109.9 . . ?
C80 C81 H81B 109.9 . . ?
H81A C81 H81B 108.3 . . ?
C82 C81 C80 108.9(13) . . ?
C82 C81 H81A 109.9 . . ?
C82 C81 H81B 109.9 . . ?
O5 C82 C81 106.0(12) . . ?
O5 C82 H82A 110.5 . . ?
O5 C82 H82B 110.5 . . ?
C81 C82 H82A 110.5 . . ?
C81 C82 H82B 110.5 . . ?
H82A C82 H82B 108.7 . . ?
C86 O6 C83 109.4(13) . . ?
O6 C83 H83A 111.9 . . ?
O6 C83 H83B 111.9 . . ?
H83A C83 H83B 109.6 . . ?
C84 C83 O6 99.2(12) . . ?
C84 C83 H83A 111.9 . . ?
C84 C83 H83B 111.9 . . ?
C83 C84 H84A 111.0 . . ?
C83 C84 H84B 111.0 . . ?
H84A C84 H84B 109.0 . . ?
C85 C84 C83 103.8(11) . . ?
C85 C84 H84A 111.0 . . ?
C85 C84 H84B 111.0 . . ?
C84 C85 H85A 109.9 . . ?
C84 C85 H85B 109.9 . . ?
H85A C85 H85B 108.3 . . ?
C86 C85 C84 108.9(13) . . ?
C86 C85 H85A 109.9 . . ?
C86 C85 H85B 109.9 . . ?
O6 C86 C85 104.7(16) . . ?
O6 C86 H86A 110.8 . . ?
O6 C86 H86B 110.8 . . ?
C85 C86 H86A 110.8 . . ?
C85 C86 H86B 110.8 . . ?
H86A C86 H86B 108.9 . . ?
C45 C46A H46C 110.1 . . ?
C45 C46A H46D 110.1 . . ?
C47 C46A C45 107.8(12) . . ?
C47 C46A H46C 110.1 . . ?
C47 C46A H46D 110.1 . . ?
H46C C46A H46D 108.5 . . ?
C40 C41A H41C 111.8 . . ?
C40 C41A H41D 111.8 . . ?
C42 C41A C40 99.8(11) . . ?
C42 C41A H41C 111.8 . . ?
C42 C41A H41D 111.8 . . ?
H41C C41A H41D 109.5 . . ?

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
Nd1 O1 C1 C2 -178.2(5) . . . . ?
Nd1 O1 C4 C3 153.3(5) . . . . ?
Nd1 O2 C5 C6 155.2(4) . . . . ?
Nd1 O2 C8 C7 -147.1(5) . . . . ?
Nd1 N1 C9 N2 -9.5(6) . . . . ?
Nd1 N1 C16 C17 126.6(8) . . . . ?
Nd1 N1 C16 C21 -50.8(12) . . . . ?
Nd1 N2 C9 N1 9.8(6) . . . . ?
Nd1 N2 C10 C11 -76.0(9) . . . . ?
Nd1 N2 C10 C15 98.8(9) . . . . ?
Nd1 N3 C22 N4 -9.7(6) . . . . ?
Nd1 N3 C29 C30 143.4(7) . . . . ?
Nd1 N3 C29 C34 -33.2(12) . . . . ?
Nd1 N4 C22 N3 10.2(7) . . . . ?
Nd1 N4 C23 C24 105.4(8) . . . . ?
Nd1 N4 C23 C28 -71.5(10) . . . . ?
Nd1 C35 C36 C37 67.0(5) . . . . ?
Nd1 C35 C39 C38 -68.1(5) . . . . ?
Nd1 C36 C37 C38 68.7(5) . . . . ?
Nd1 C37 C38 C39 69.5(5) . . . . ?
Nd1 C38 C39 C35 68.6(5) . . . . ?
F1 C11 C12 C13 -178.6(6) . . . . ?
F3 C17 C18 C19 179.8(7) . . . . ?
F5 C24 C25 C26 179.0(6) . . . . ?
F7 C30 C31 C32 -178.5(6) . . . . ?
O1 C1 C2 C3 34.9(8) . . . . ?
O2 C5 C6 C7 10.7(8) . . . . ?
N1 C16 C17 F3 0.0(11) . . . . ?
N1 C16 C17 C18 -176.2(7) . . . . ?
N1 C16 C21 F4 -2.0(10) . . . . ?
N1 C16 C21 C20 -179.9(7) . . . . ?
N2 C10 C11 F1 -5.5(10) . . . . ?
N2 C10 C11 C12 173.4(7) . . . . ?
N2 C10 C15 F2 3.5(11) . . . . ?
N2 C10 C15 C14 -174.8(7) . . . . ?
N3 C29 C30 F7 0.7(10) . . . . ?
N3 C29 C30 C31 -176.7(6) . . . . ?
N3 C29 C34 F8 -1.6(9) . . . . ?
N3 C29 C34 C33 177.8(7) . . . . ?
N4 C23 C24 F5 2.6(11) . . . . ?
N4 C23 C24 C25 -177.8(7) . . . . ?
N4 C23 C28 F6 -2.1(10) . . . . ?
N4 C23 C28 C27 178.7(7) . . . . ?
C1 O1 C4 C3 -8.6(8) . . . . ?
C1 C2 C3 C4 -39.2(8) . . . . ?
C2 C3 C4 O1 30.3(8) . . . . ?
C4 O1 C1 C2 -17.0(8) . . . . ?
C5 O2 C8 C7 38.6(8) . . . . ?
C5 C6 C7 C8 12.0(8) . . . . ?
C6 C7 C8 O2 -30.7(8) . . . . ?
C8 O2 C5 C6 -30.8(7) . . . . ?
C9 N1 C16 C17 -58.6(10) . . . . ?
C9 N1 C16 C21 124.0(8) . . . . ?
C9 N2 C10 C11 137.6(7) . . . . ?
C9 N2 C10 C15 -47.6(10) . . . . ?
C10 N2 C9 N1 168.2(6) . . . . ?
C10 C11 C12 C13 2.5(11) . . . . ?
C11 C10 C15 F2 178.6(6) . . . . ?
C11 C10 C15 C14 0.3(11) . . . . ?
C11 C12 C13 C14 -1.6(12) . . . . ?
C12 C13 C14 C15 0.2(13) . . . . ?
C13 C14 C15 F2 -177.8(7) . . . . ?
C13 C14 C15 C10 0.5(13) . . . . ?
C15 C10 C11 F1 179.2(6) . . . . ?
C15 C10 C11 C12 -1.8(11) . . . . ?
C16 N1 C9 N2 173.3(6) . . . . ?
C16 C17 C18 C19 -3.9(13) . . . . ?
C17 C16 C21 F4 -179.6(6) . . . . ?
C17 C16 C21 C20 2.5(11) . . . . ?
C17 C18 C19 C20 2.7(13) . . . . ?
C18 C19 C20 C21 0.9(12) . . . . ?
C19 C20 C21 F4 178.5(7) . . . . ?
C19 C20 C21 C16 -3.6(13) . . . . ?
C21 C16 C17 F3 177.6(7) . . . . ?
C21 C16 C17 C18 1.3(11) . . . . ?
C22 N3 C29 C30 -39.5(9) . . . . ?
C22 N3 C29 C34 143.9(7) . . . . ?
C22 N4 C23 C24 -60.2(10) . . . . ?
C22 N4 C23 C28 122.9(7) . . . . ?
C23 N4 C22 N3 -178.7(6) . . . . ?
C23 C24 C25 C26 -0.6(12) . . . . ?
C24 C23 C28 F6 -179.3(6) . . . . ?
C24 C23 C28 C27 1.5(10) . . . . ?
C24 C25 C26 C27 1.0(11) . . . . ?
C25 C26 C27 C28 -0.3(11) . . . . ?
C26 C27 C28 F6 179.8(6) . . . . ?
C26 C27 C28 C23 -1.1(11) . . . . ?
C28 C23 C24 F5 179.8(6) . . . . ?
C28 C23 C24 C25 -0.6(11) . . . . ?
C29 N3 C22 N4 171.8(6) . . . . ?
C29 C30 C31 C32 -1.1(11) . . . . ?
C30 C29 C34 F8 -178.6(6) . . . . ?
C30 C29 C34 C33 0.8(10) . . . . ?
C30 C31 C32 C33 1.0(11) . . . . ?
C31 C32 C33 C34 -0.1(11) . . . . ?
C32 C33 C34 F8 178.6(6) . . . . ?
C32 C33 C34 C29 -0.8(11) . . . . ?
C34 C29 C30 F7 177.6(6) . . . . ?
C34 C29 C30 C31 0.2(10) . . . . ?
C35 C36 C37 Nd1 -67.3(5) . . . . ?
C35 C36 C37 C38 1.4(8) . . . . ?
C36 C35 C39 Nd1 69.7(5) . . . . ?
C36 C35 C39 C38 1.6(9) . . . . ?
C36 C37 C38 Nd1 -69.9(5) . . . . ?
C36 C37 C38 C39 -0.3(8) . . . . ?
C37 C38 C39 Nd1 -69.4(5) . . . . ?
C37 C38 C39 C35 -0.8(8) . . . . ?
C39 C35 C36 Nd1 -68.8(5) . . . . ?
C39 C35 C36 C37 -1.8(8) . . . . ?
Nd2 O3 C40 C41 150.3(4) . . . . ?
Nd2 O3 C40 C41A -173.3(7) . . . . ?
Nd2 O3 C43 C42 -161.4(5) . . . . ?
Nd2 O4 C44 C45 -158.5(5) . . . . ?
Nd2 O4 C47 C46 150.3(8) . . . . ?
Nd2 O4 C47 C46A -175.1(10) . . . . ?
Nd2 N5 C48 N6 11.1(6) . . . . ?
Nd2 N5 C55 C56 -136.7(7) . . . . ?
Nd2 N5 C55 C60 38.2(12) . . . . ?
Nd2 N6 C48 N5 -11.2(6) . . . . ?
Nd2 N6 C49 C50 78.4(9) . . . . ?
Nd2 N6 C49 C54 -95.6(9) . . . . ?
Nd2 N7 C61 N8 8.9(7) . . . . ?
Nd2 N7 C68 C69 -138.9(7) . . . . ?
Nd2 N7 C68 C73 35.3(13) . . . . ?
Nd2 N8 C61 N7 -9.1(7) . . . . ?
Nd2 N8 C62 C63 73.4(11) . . . . ?
Nd2 N8 C62 C67 -105.4(9) . . . . ?
Nd2 C74 C75 C76 -69.2(6) . . . . ?
Nd2 C74 C78 C77 67.0(5) . . . . ?
Nd2 C75 C76 C77 -68.5(5) . . . . ?
Nd2 C76 C77 C78 -69.9(5) . . . . ?
Nd2 C77 C78 C74 -66.4(5) . . . . ?
F9 C50 C51 C52 178.3(6) . . . . ?
F11 C56 C57 C58 175.9(6) . . . . ?
F13 C63 C64 C65 -178.8(7) . . . . ?
F15 C69 C70 C71 178.3(6) . . . . ?
O3 C40 C41 C42 20.0(8) . . . . ?
O3 C40 C41A C42 -39.7(11) . . . . ?
O4 C44 C45 C46 -7.0(11) . . . . ?
O4 C44 C45 C46A -36.9(10) . . . . ?
O4 C47 C46A C45 -27.3(16) . . . . ?
N5 C55 C56 F11 -1.5(10) . . . . ?
N5 C55 C56 C57 173.8(7) . . . . ?
N5 C55 C60 F12 6.3(10) . . . . ?
N5 C55 C60 C59 -173.5(7) . . . . ?
N6 C49 C50 F9 6.1(10) . . . . ?
N6 C49 C50 C51 -174.8(7) . . . . ?
N6 C49 C54 F10 -3.7(10) . . . . ?
N6 C49 C54 C53 175.2(7) . . . . ?
N7 C68 C69 F15 -2.4(10) . . . . ?
N7 C68 C69 C70 176.2(6) . . . . ?
N7 C68 C73 F16 3.5(10) . . . . ?
N7 C68 C73 C72 -176.8(7) . . . . ?
N8 C62 C63 F13 0.4(10) . . . . ?
N8 C62 C63 C64 180.0(7) . . . . ?
N8 C62 C67 F14 -0.3(11) . . . . ?
N8 C62 C67 C66 178.8(7) . . . . ?
C40 O3 C43 C42 1.7(9) . . . . ?
C40 C41 C42 C43 -19.4(10) . . . . ?
C41 C42 C43 O3 11.7(10) . . . . ?
C43 O3 C40 C41 -12.7(8) . . . . ?
C43 O3 C40 C41A 23.7(10) . . . . ?
C43 C42 C41A C40 40.8(12) . . . . ?
C44 O4 C47 C46 -32.4(11) . . . . ?
C44 O4 C47 C46A 2.2(13) . . . . ?
C44 C45 C46 C47 -11.2(13) . . . . ?
C44 C45 C46A C47 39.7(15) . . . . ?
C45 C46 C47 O4 26.3(12) . . . . ?
C47 O4 C44 C45 24.4(8) . . . . ?
C48 N5 C55 C56 49.1(10) . . . . ?
C48 N5 C55 C60 -136.0(7) . . . . ?
C48 N6 C49 C50 -136.5(7) . . . . ?
C48 N6 C49 C54 49.5(9) . . . . ?
C49 N6 C48 N5 -169.5(6) . . . . ?
C49 C50 C51 C52 -0.9(11) . . . . ?
C50 C49 C54 F10 -177.9(6) . . . . ?
C50 C49 C54 C53 0.9(11) . . . . ?
C50 C51 C52 C53 1.2(11) . . . . ?
C51 C52 C53 C54 -0.5(12) . . . . ?
C52 C53 C54 F10 178.2(7) . . . . ?
C52 C53 C54 C49 -0.6(12) . . . . ?
C54 C49 C50 F9 -179.3(6) . . . . ?
C54 C49 C50 C51 -0.1(10) . . . . ?
C55 N5 C48 N6 -172.1(6) . . . . ?
C55 C56 C57 C58 0.6(12) . . . . ?
C56 C55 C60 F12 -178.3(6) . . . . ?
C56 C55 C60 C59 1.8(11) . . . . ?
C56 C57 C58 C59 0.0(11) . . . . ?
C57 C58 C59 C60 0.4(11) . . . . ?
C58 C59 C60 F12 178.8(6) . . . . ?
C58 C59 C60 C55 -1.4(11) . . . . ?
C60 C55 C56 F11 -176.8(6) . . . . ?
C60 C55 C56 C57 -1.5(11) . . . . ?
C61 N7 C68 C69 44.6(10) . . . . ?
C61 N7 C68 C73 -141.2(7) . . . . ?
C61 N8 C62 C63 -123.9(7) . . . . ?
C61 N8 C62 C67 57.4(10) . . . . ?
C62 N8 C61 N7 -179.2(6) . . . . ?
C62 C63 C64 C65 1.6(12) . . . . ?
C63 C62 C67 F14 -179.1(6) . . . . ?
C63 C62 C67 C66 0.0(11) . . . . ?
C63 C64 C65 C66 -0.9(12) . . . . ?
C64 C65 C66 C67 -0.1(12) . . . . ?
C65 C66 C67 F14 179.8(7) . . . . ?
C65 C66 C67 C62 0.6(12) . . . . ?
C67 C62 C63 F13 179.2(6) . . . . ?
C67 C62 C63 C64 -1.1(11) . . . . ?
C68 N7 C61 N8 -172.9(6) . . . . ?
C68 C69 C70 C71 -0.3(11) . . . . ?
C69 C68 C73 F16 178.3(6) . . . . ?
C69 C68 C73 C72 -2.0(11) . . . . ?
C69 C70 C71 C72 -0.5(11) . . . . ?
C70 C71 C72 C73 0.1(12) . . . . ?
C71 C72 C73 F16 -179.0(7) . . . . ?
C71 C72 C73 C68 1.3(12) . . . . ?
C73 C68 C69 F15 -177.2(6) . . . . ?
C73 C68 C69 C70 1.5(10) . . . . ?
C74 C75 C76 Nd2 68.7(5) . . . . ?
C74 C75 C76 C77 0.1(9) . . . . ?
C75 C74 C78 Nd2 -69.7(5) . . . . ?
C75 C74 C78 C77 -2.6(8) . . . . ?
C75 C76 C77 Nd2 68.2(6) . . . . ?
C75 C76 C77 C78 -1.8(9) . . . . ?
C76 C77 C78 Nd2 69.1(5) . . . . ?
C76 C77 C78 C74 2.7(8) . . . . ?
C78 C74 C75 Nd2 70.7(5) . . . . ?
C78 C74 C75 C76 1.5(8) . . . . ?
O5 C79 C80 C81 16.1(19) . . . . ?
C79 O5 C82 C81 -19.3(15) . . . . ?
C79 C80 C81 C82 -27.7(17) . . . . ?
C80 C81 C82 O5 31.1(16) . . . . ?
C82 O5 C79 C80 1.1(19) . . . . ?
O6 C83 C84 C85 -11.0(14) . . . . ?
C83 O6 C86 C85 -39(2) . . . . ?
C83 C84 C85 C86 -9.9(17) . . . . ?
C84 C85 C86 O6 31(2) . . . . ?
C86 O6 C83 C84 31.9(19) . . . . ?
C41A C42 C43 O3 -28.0(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT971_1_a                 
;
PROBLEM: Check Calcd Resid. Dens.  1.59A   From C2              6.99 eA-3  
RESPONSE: The atom type is correct and there is no evidence of twinning. 
The large residual density has no chemical significance.
;
_vrf_PLAT973_1_a                 
;
PROBLEM: Check Calcd Positive Resid. Density on       Nd2       4.08 eA-3  
RESPONSE: These are the ripples (residual density) features that are
very closed to the heavy atom Nd and are typically more pronounced for
heavier atoms.
;
_vrf_PLAT097_1_a                 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       7.20 eA-3  
RESPONSE: the heavy Q peak has no meaningful atom assignment
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2082914'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook university
Australia
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H31 Eu I2 N3 O2, 0.5(C4 H8 O)'
_chemical_formula_sum            'C25 H35 Eu I2 N3 O2.50'
_chemical_formula_weight         823.32
_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'
Eu Eu -0.1578 3.6682 '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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   18.997(3)
_cell_length_b                   18.997(3)
_cell_length_c                   43.447(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13578(5)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    3473
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    4.150
_exptl_absorpt_correction_T_max  0.8917
_exptl_absorpt_correction_T_min  0.6425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             7110
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            51472
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.553
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2247
_reflns_number_total             2669
_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       '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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.000227(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2669
_refine_ls_number_restraints     328
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0693P)²+39.8606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{N2, O1}
{N3, O2}
2. Restrained distances
 O3-C13 = O3-C16
 1.44 with sigma of 0.02
 C13-C14 = C15-C16
 1.53 with sigma of 0.02
 C14-C15
 1.54 with sigma of 0.02
 O3-C14 = O3-C15 = C13-C15 = C14-C16
 2.38 with sigma of 0.04
 C14-C16 \\sim C13-C15
 with sigma of 0.04
 O3-C14 \\sim O3-C15
 with sigma of 0.04
 C13-C14 \\sim C14-C15 \\sim C15-C16
 with sigma of 0.02
 O3-C13 \\sim O3-C16
 with sigma of 0.02
3. Rigid bond restraints
 C6A, C1A, C2A, C3A, C7A, C4A, C8A, C5A, C9A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C12, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C6, C2, C7, C3, C8, C4, C5, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O3 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1A \\sim C6A \\sim C2A \\sim C3A \\sim C7A \\sim C4A \\sim C8A \\sim C5A \\sim
C9A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
C12 \\sim C11: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
C6 \\sim C1 \\sim C2 \\sim C7 \\sim C3 \\sim C8 \\sim C4 \\sim C5 \\sim C9:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
Uanis(N2) = Uanis(O1)
Uanis(N3) = Uanis(O2)
5. Rigid body (RIGU) restrains
 O3, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(I1)=1-FVAR(1)
 Sof(I1A)=FVAR(1)
 Sof(N3)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=
 Sof(H2A)=Sof(C1A)=Sof(H1A)=1-FVAR(2)
 Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=Sof(N2)=FVAR(2)
 Sof(O2)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=
 Sof(H8AA)=Sof(H8AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(3)
 Sof(O1)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=
 Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=FVAR(3)
 Fixed Sof: O3(0.25) C13(0.25) H13A(0.25) H13B(0.25) C14(0.25) H14A(0.25)
 H14B(0.25) C15(0.25) H15A(0.25) H15B(0.25) C16(0.25) H16A(0.25) H16B(0.25)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C13(H13A,H13B), C14(H14A,
 H14B), C15(H15A,H15B), C16(H16A,H16B), C9A(H9AA,H9AB), C7A(H7AA,H7AB),
 C8A(H8AA,H8AB), C6A(H6AA,H6AB)
7.b Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C4A(H4A), C3A(H3A), C2A(H2A), C1A(H1A), C10(H10), C11(H11),
 C12(H12), C2(H2), C1(H1), C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_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
Eu1 Eu 0.666667 0.62081(2) 0.583333 0.04245(17) Uani 1 2 d S T P . .
I1 I 0.8515(3) 0.7153(4) 0.60855(10) 0.0525(8) Uani 0.57(4) 1 d . . P A 1
O1 O 0.7103(3) 0.6910(3) 0.52920(11) 0.0781(15) Uani 0.745(8) 1 d . . P A 6
N3 N 0.7034(3) 0.5295(3) 0.54763(9) 0.0537(12) Uani 0.717(8) 1 d . . P A 3
N1 N 0.666667 0.7615(4) 0.583333 0.077(2) Uani 1 2 d S T P A .
C5A C 0.7718(6) 0.5260(5) 0.55147(19) 0.0582(17) Uani 0.717(8) 1 d . U P A 3
H5A H 0.797740 0.541887 0.570954 0.070 Uiso 0.717(8) 1 calc R U P A 3
C4A C 0.8079(6) 0.5010(6) 0.5294(2) 0.0630(17) Uani 0.717(8) 1 d . U P A 3
H4A H 0.856013 0.499453 0.533930 0.076 Uiso 0.717(8) 1 calc R U P A 3
C3A C 0.7727(6) 0.4791(6) 0.5014(2) 0.0634(16) Uani 0.717(8) 1 d . U P A 3
H3A H 0.795971 0.461806 0.485852 0.076 Uiso 0.717(8) 1 calc R U P A 3
C2A C 0.7029(6) 0.4820(5) 0.49532(18) 0.0600(16) Uani 0.717(8) 1 d . U P A 3
H2A H 0.676629 0.465036 0.475912 0.072 Uiso 0.717(8) 1 calc R U P A 3
C1A C 0.6718(7) 0.5098(8) 0.5178(3) 0.0556(19) Uani 0.717(8) 1 d . U P A 3
H1A H 0.626462 0.515829 0.512835 0.067 Uiso 0.717(8) 1 calc R U P A 3
C6 C 0.6690(10) 0.6946(14) 0.5057(5) 0.118(4) Uani 0.745(8) 1 d . U P A 6
H6A H 0.632764 0.713859 0.513696 0.142 Uiso 0.745(8) 1 calc R U P A 6
H6B H 0.633538 0.638183 0.498491 0.142 Uiso 0.745(8) 1 calc R U P A 6
C7 C 0.7075(9) 0.7409(12) 0.4801(4) 0.126(4) Uani 0.745(8) 1 d . U P A 6
H7A H 0.687750 0.778742 0.474735 0.151 Uiso 0.745(8) 1 calc R U P A 6
H7B H 0.702958 0.707207 0.462016 0.151 Uiso 0.745(8) 1 calc R U P A 6
C8 C 0.7944(9) 0.7855(11) 0.4936(3) 0.127(4) Uani 0.745(8) 1 d . U P A 6
H8A H 0.833866 0.786325 0.478558 0.152 Uiso 0.745(8) 1 calc R U P A 6
H8B H 0.810490 0.842294 0.498980 0.152 Uiso 0.745(8) 1 calc R U P A 6
C9 C 0.7923(10) 0.7403(13) 0.5212(4) 0.129(5) Uani 0.745(8) 1 d . U P A 6
H9A H 0.817462 0.706583 0.517032 0.155 Uiso 0.745(8) 1 calc R U P A 6
H9B H 0.822447 0.778294 0.538242 0.155 Uiso 0.745(8) 1 calc R U P A 6
C10 C 0.6085(7) 0.7703(6) 0.5723(2) 0.121(4) Uani 1 1 d . . . . .
H10 H 0.563440 0.723994 0.563400 0.145 Uiso 1 1 calc R U . A .
C11 C 0.6069(10) 0.8420(7) 0.5724(3) 0.157(5) Uani 1 1 d . U . . .
H11 H 0.560919 0.842783 0.564246 0.189 Uiso 1 1 calc R U . . .
C12 C 0.666667 0.9081(9) 0.583333 0.162(6) Uani 1 2 d S TU P . .
H12 H 0.666668 0.958059 0.583334 0.195 Uiso 1 2 calc R U P . .
C2 C 0.673(3) 0.708(3) 0.4763(10) 0.117(5) Uani 0.283(8) 1 d . U P A 4
H2 H 0.640894 0.686535 0.458297 0.141 Uiso 0.283(8) 1 calc R U P A 4
C1 C 0.644(3) 0.672(3) 0.5033(14) 0.114(5) Uani 0.283(8) 1 d . U P A 4
H1 H 0.587374 0.636705 0.506850 0.137 Uiso 0.283(8) 1 calc R U P A 4
C3 C 0.768(2) 0.791(3) 0.4738(8) 0.116(5) Uani 0.283(8) 1 d . U P A 4
H3 H 0.782811 0.825296 0.456114 0.139 Uiso 0.283(8) 1 calc R U P A 4
C4 C 0.831(3) 0.812(3) 0.5011(9) 0.121(5) Uani 0.283(8) 1 d . U P A 4
H4 H 0.888059 0.847421 0.502258 0.146 Uiso 0.283(8) 1 calc R U P A 4
C5 C 0.769(3) 0.755(4) 0.5246(11) 0.118(5) Uani 0.283(8) 1 d . U P A 4
H5 H 0.784412 0.782941 0.543815 0.141 Uiso 0.283(8) 1 calc R U P A 4
O3 O 0.689(2) 0.3600(11) 0.4259(4) 0.092(8) Uani 0.25 1 d D U P B -1
C13 C 0.690(3) 0.2929(19) 0.4101(5) 0.093(8) Uani 0.25 1 d D U P B -1
H13A H 0.656227 0.241674 0.421457 0.112 Uiso 0.25 1 calc R U P B -1
H13B H 0.746656 0.302790 0.409597 0.112 Uiso 0.25 1 calc R U P B -1
C14 C 0.659(2) 0.2850(13) 0.3783(5) 0.071(7) Uani 0.25 1 d D U P B -1
H14A H 0.684460 0.262679 0.364251 0.085 Uiso 0.25 1 calc R U P B -1
H14B H 0.599568 0.250617 0.377444 0.085 Uiso 0.25 1 calc R U P B -1
C15 C 0.686(3) 0.3708(15) 0.3712(4) 0.063(7) Uani 0.25 1 d D U P B -1
H15A H 0.744433 0.401101 0.365353 0.076 Uiso 0.25 1 calc R U P B -1
H15B H 0.653454 0.375214 0.354383 0.076 Uiso 0.25 1 calc R U P B -1
C16 C 0.672(2) 0.3999(18) 0.4004(5) 0.084(7) Uani 0.25 1 d D U P B -1
H16A H 0.707996 0.459564 0.401923 0.101 Uiso 0.25 1 calc R U P B -1
H16B H 0.614997 0.387659 0.401479 0.101 Uiso 0.25 1 calc R U P B -1
N2 N 0.7103(3) 0.6910(3) 0.52920(11) 0.0781(15) Uani 0.283(8) 1 d . . P A 4
O2 O 0.7034(3) 0.5295(3) 0.54763(9) 0.0537(12) Uani 0.255(8) 1 d . . P A 5
C9A C 0.7369(17) 0.4832(16) 0.5641(5) 0.059(3) Uani 0.255(8) 1 d . U P A 5
H9AA H 0.692663 0.430977 0.572153 0.071 Uiso 0.255(8) 1 calc R U P A 5
H9AB H 0.772781 0.515339 0.581260 0.071 Uiso 0.255(8) 1 calc R U P A 5
C7A C 0.7353(18) 0.4570(16) 0.5120(6) 0.060(3) Uani 0.255(8) 1 d . U P A 5
H7AA H 0.693123 0.399062 0.509682 0.072 Uiso 0.255(8) 1 calc R U P A 5
H7AB H 0.769498 0.475034 0.493261 0.072 Uiso 0.255(8) 1 calc R U P A 5
C8A C 0.7839(18) 0.4696(18) 0.5393(6) 0.065(3) Uani 0.255(8) 1 d . U P A 5
H8AA H 0.838833 0.517598 0.536926 0.078 Uiso 0.255(8) 1 calc R U P A 5
H8AB H 0.789024 0.421308 0.543818 0.078 Uiso 0.255(8) 1 calc R U P A 5
I1A I 0.8556(5) 0.7028(8) 0.60810(13) 0.0536(14) Uani 0.43(4) 1 d . . P A 2
C6A C 0.695(2) 0.512(3) 0.5185(10) 0.058(3) Uani 0.255(8) 1 d . U P A 5
H6AA H 0.722828 0.563027 0.506175 0.069 Uiso 0.255(8) 1 calc R U P A 5
H6AB H 0.636871 0.482845 0.512821 0.069 Uiso 0.255(8) 1 calc R U P A 5


_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
Eu1 I1 3.232(5) . ?
Eu1 I1 3.232(5) 17_655 ?
Eu1 O1 2.625(5) 17_655 ?
Eu1 O1 2.625(5) . ?
Eu1 N3 2.666(4) . ?
Eu1 N3 2.666(4) 17_655 ?
Eu1 N1 2.673(8) . ?
Eu1 N2 2.625(5) . ?
Eu1 O2 2.666(4) . ?
Eu1 I1A 3.297(8) 17_655 ?
Eu1 I1A 3.297(8) . ?
O1 C6 1.310(19) . ?
O1 C9 1.401(17) . ?
N3 C5A 1.345(10) . ?
N3 C1A 1.397(14) . ?
N1 C10 1.291(10) . ?
N1 C10 1.291(10) 17_655 ?
C5A H5A 0.9500 . ?
C5A C4A 1.393(12) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.351(13) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.380(13) . ?
C2A H2A 0.9500 . ?
C2A C1A 1.377(15) . ?
C1A H1A 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.38(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.55(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.46(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.376(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.291(13) . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.33(6) . ?
C2 C3 1.71(5) . ?
C1 H1 0.9500 . ?
C1 N2 1.59(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.59(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.52(6) . ?
C5 H5 0.9500 . ?
C5 N2 1.19(6) . ?
O3 C13 1.460(15) . ?
O3 C16 1.463(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.478(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.476(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.464(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O2 C9A 1.50(2) . ?
O2 C6A 1.30(4) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C8A 1.50(3) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.45(4) . ?
C7A C6A 1.61(4) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?

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 Eu1 I1 178.6(3) . 17_655 ?
I1 Eu1 I1A 4.9(3) 17_655 17_655 ?
I1 Eu1 I1A 176.5(4) . 17_655 ?
O1 Eu1 N1 69.50(11) . . ?
O1 Eu1 N1 69.50(11) 17_655 . ?
O1 Eu1 I1A 93.41(16) 17_655 17_655 ?
O1 Eu1 I1A 89.5(2) . 17_655 ?
N3 Eu1 N1 141.36(9) . . ?
N3 Eu1 N1 141.37(9) 17_655 . ?
N3 Eu1 I1A 85.4(3) 17_655 17_655 ?
N3 Eu1 I1A 88.1(2) . 17_655 ?
N1 Eu1 I1 89.30(15) . . ?
N1 Eu1 I1 89.30(15) . 17_655 ?
N1 Eu1 I1A 94.1(3) . 17_655 ?
N1 Eu1 I1A 94.1(3) . . ?
N2 Eu1 N1 69.50(11) . . ?
N2 Eu1 I1A 89.5(2) . 17_655 ?
O2 Eu1 N1 141.36(9) . . ?
O2 Eu1 I1A 88.1(2) . 17_655 ?
I1A Eu1 I1A 171.8(6) 17_655 . ?
C6 O1 Eu1 132.8(8) . . ?
C6 O1 C9 105.5(10) . . ?
C9 O1 Eu1 121.6(7) . . ?
C5A N3 Eu1 122.3(4) . . ?
C5A N3 C1A 113.4(7) . . ?
C1A N3 Eu1 119.8(5) . . ?
C10 N1 Eu1 123.9(5) 17_655 . ?
C10 N1 Eu1 123.9(6) . . ?
C10 N1 C10 112.1(11) 17_655 . ?
N3 C5A H5A 117.1 . . ?
N3 C5A C4A 125.8(8) . . ?
C4A C5A H5A 117.1 . . ?
C5A C4A H4A 120.9 . . ?
C3A C4A C5A 118.3(9) . . ?
C3A C4A H4A 120.9 . . ?
C4A C3A H3A 120.1 . . ?
C4A C3A C2A 119.8(9) . . ?
C2A C3A H3A 120.1 . . ?
C3A C2A H2A 120.5 . . ?
C1A C2A C3A 119.0(9) . . ?
C1A C2A H2A 120.5 . . ?
N3 C1A H1A 118.2 . . ?
C2A C1A N3 123.6(9) . . ?
C2A C1A H1A 118.2 . . ?
O1 C6 H6A 107.0 . . ?
O1 C6 H6B 107.0 . . ?
O1 C6 C7 121.4(13) . . ?
H6A C6 H6B 106.7 . . ?
C7 C6 H6A 107.0 . . ?
C7 C6 H6B 107.0 . . ?
C6 C7 H7A 112.4 . . ?
C6 C7 H7B 112.4 . . ?
C6 C7 C8 97.0(13) . . ?
H7A C7 H7B 109.9 . . ?
C8 C7 H7A 112.4 . . ?
C8 C7 H7B 112.4 . . ?
C7 C8 H8A 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 C7 106.4(13) . . ?
C9 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
O1 C9 C8 106.8(13) . . ?
O1 C9 H9A 110.4 . . ?
O1 C9 H9B 110.4 . . ?
C8 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
N1 C10 H10 117.6 . . ?
N1 C10 C11 124.8(11) . . ?
C11 C10 H10 117.6 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.3(15) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C11 115.6(18) . 17_655 ?
C11 C12 H12 122.2 17_655 . ?
C11 C12 H12 122.2 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 121(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C1 H1 122.4 . . ?
C2 C1 N2 115(4) . . ?
N2 C1 H1 122.4 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 120(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 131.8 . . ?
C5 C4 C3 96(3) . . ?
C5 C4 H4 131.8 . . ?
C4 C5 H5 106.8 . . ?
N2 C5 C4 146(5) . . ?
N2 C5 H5 106.8 . . ?
C13 O3 C16 101.6(14) . . ?
O3 C13 H13A 109.6 . . ?
O3 C13 H13B 109.6 . . ?
O3 C13 C14 110.3(15) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C13 C14 H14A 111.6 . . ?
C13 C14 H14B 111.6 . . ?
H14A C14 H14B 109.4 . . ?
C15 C14 C13 100.6(15) . . ?
C15 C14 H14A 111.6 . . ?
C15 C14 H14B 111.6 . . ?
C14 C15 H15A 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.2 . . ?
C16 C15 C14 102.0(16) . . ?
C16 C15 H15A 111.4 . . ?
C16 C15 H15B 111.4 . . ?
O3 C16 C15 109.3(16) . . ?
O3 C16 H16A 109.8 . . ?
O3 C16 H16B 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C1 N2 Eu1 120.2(18) . . ?
C5 N2 Eu1 125(2) . . ?
C5 N2 C1 111(3) . . ?
C9A O2 Eu1 115.5(9) . . ?
C6A O2 Eu1 133.8(16) . . ?
C6A O2 C9A 110.6(19) . . ?
O2 C9A H9AA 111.2 . . ?
O2 C9A H9AB 111.2 . . ?
O2 C9A C8A 102.9(18) . . ?
H9AA C9A H9AB 109.1 . . ?
C8A C9A H9AA 111.2 . . ?
C8A C9A H9AB 111.2 . . ?
H7AA C7A H7AB 109.1 . . ?
C8A C7A H7AA 111.2 . . ?
C8A C7A H7AB 111.2 . . ?
C8A C7A C6A 103(2) . . ?
C6A C7A H7AA 111.2 . . ?
C6A C7A H7AB 111.2 . . ?
C9A C8A H8AA 111.1 . . ?
C9A C8A H8AB 111.1 . . ?
C7A C8A C9A 103(2) . . ?
C7A C8A H8AA 111.1 . . ?
C7A C8A H8AB 111.1 . . ?
H8AA C8A H8AB 109.1 . . ?
O2 C6A C7A 107(3) . . ?
O2 C6A H6AA 110.2 . . ?
O2 C6A H6AB 110.2 . . ?
C7A C6A H6AA 110.2 . . ?
C7A C6A H6AB 110.2 . . ?
H6AA C6A H6AB 108.5 . . ?

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
Eu1 O1 C6 C7 175.6(14) . . . . ?
Eu1 O1 C9 C8 -165.5(11) . . . . ?
Eu1 N3 C5A C4A -159.7(7) . . . . ?
Eu1 N3 C1A C2A 162.5(9) . . . . ?
Eu1 N1 C10 C11 179.2(9) . . . . ?
Eu1 O2 C9A C8A -156.1(14) . . . . ?
Eu1 O2 C6A C7A 176.9(12) . . . . ?
O1 C6 C7 C8 -9(3) . . . . ?
N3 C5A C4A C3A 0.9(14) . . . . ?
N1 C10 C11 C12 2(2) . . . . ?
C5A N3 C1A C2A 5.8(15) . . . . ?
C5A C4A C3A C2A 0.0(14) . . . . ?
C4A C3A C2A C1A 2.1(14) . . . . ?
C3A C2A C1A N3 -5.3(16) . . . . ?
C1A N3 C5A C4A -3.6(13) . . . . ?
C6 O1 C9 C8 11(2) . . . . ?
C6 C7 C8 C9 15(2) . . . . ?
C7 C8 C9 O1 -17(2) . . . . ?
C9 O1 C6 C7 0(3) . . . . ?
C10 N1 C10 C11 -0.8(10) 17_655 . . . ?
C10 C11 C12 C11 -0.8(9) . . . 17_655 ?
C2 C1 N2 Eu1 -177(4) . . . . ?
C2 C1 N2 C5 26(6) . . . . ?
C2 C3 C4 C5 -15(5) . . . . ?
C1 C2 C3 C4 17(6) . . . . ?
C3 C2 C1 N2 -20(7) . . . . ?
C3 C4 C5 N2 39(9) . . . . ?
C4 C5 N2 Eu1 159(6) . . . . ?
C4 C5 N2 C1 -45(9) . . . . ?
O3 C13 C14 C15 32(4) . . . . ?
C13 O3 C16 C15 -15(3) . . . . ?
C13 C14 C15 C16 -39(4) . . . . ?
C14 C15 C16 O3 35(4) . . . . ?
C16 O3 C13 C14 -11(3) . . . . ?
O2 C9A C8A C7A -36(3) . . . . ?
C9A O2 C6A C7A -7(3) . . . . ?
C8A C7A C6A O2 -16(3) . . . . ?
C6A O2 C9A C8A 27(3) . . . . ?
C6A C7A C8A C9A 32(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2082905'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook university
Australia
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_date             2021-09-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 F8 Ho I N4 O2'
_chemical_formula_sum            'C34 H30 F8 Ho I N4 O2'
_chemical_formula_weight         970.45
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.929(3)
_cell_length_b                   11.845(2)
_cell_length_c                   18.679(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.19(3)
_cell_angle_gamma                90
_cell_volume                     3384.5(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3271
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    3.332
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38696
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.275
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2947
_reflns_number_total             2988
_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       '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)'
_refine_diff_density_max         0.503
_refine_diff_density_min         -2.316
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0201
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+15.7343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Ho1(0.5) I1(0.5)
 Fixed U12: Ho1(0) I1(0)
 Fixed U23: Ho1(0) I1(0)
 Fixed Uiso: H12(0.023) H7(0.018) H11(0.024) H10(0.023) H14A(0.025)
 H14B(0.025) H15A(0.03) H15B(0.03) H17A(0.028) H17B(0.028) H3(0.033) H2(0.031)
 H4(0.031) H16A(0.035) H16B(0.035)
 Fixed X: Ho1(0.5) H12(0.503323) H7(0.588081) H11(0.6503) H10(0.750154)
 H14A(0.31228) H14B(0.372542) H15A(0.209381) H15B(0.262921) H17A(0.28459)
 H17B(0.266261) H3(0.586894) H2(0.445789) H4(0.701029) H16A(0.163573)
 H16B(0.165957) I1(0.5)
 Fixed Y: H12(-0.011262) H7(0.415809) H11(-0.050036) H10(0.099059)
 H14A(0.475112) H14B(0.371411) H15A(0.339294) H15B(0.30062) H17A(0.512425)
 H17B(0.609141) H3(0.887496) H2(0.849218) H4(0.761309) H16A(0.504676)
 H16B(0.424681)
 Fixed Z: Ho1(0.25) H12(0.336591) H7(0.450805) H11(0.399789) H10(0.436965)
 H14A(0.343669) H14B(0.331608) H15A(0.290333) H15B(0.232764) H17A(0.142764)
 H17B(0.196997) H3(0.555815) H2(0.479822) H4(0.559633) H16A(0.22704)
 H16B(0.157832) I1(0.25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ho1 Ho 0.500000 0.50790(2) 0.250000 0.01102(7) Uani 1 2 d S T P . .
F4 F 0.43320(11) 0.18199(14) 0.30521(9) 0.0195(4) Uani 1 1 d . . . . .
F3 F 0.71916(11) 0.30904(14) 0.41897(10) 0.0225(4) Uani 1 1 d . . . . .
F1 F 0.39772(12) 0.68089(16) 0.39334(11) 0.0270(4) Uani 1 1 d . . . . .
F2 F 0.69485(12) 0.58255(15) 0.48309(10) 0.0266(4) Uani 1 1 d . . . . .
N2 N 0.54337(16) 0.36179(19) 0.34580(13) 0.0154(5) Uani 1 1 d . . . . .
O1 O 0.35519(14) 0.49243(17) 0.25095(12) 0.0188(4) Uani 1 1 d . . . . .
N1 N 0.52975(16) 0.5398(2) 0.38186(13) 0.0161(5) Uani 1 1 d . . . . .
C13 C 0.51835(19) 0.1597(2) 0.33982(15) 0.0158(6) Uani 1 1 d . . . . .
C12 C 0.5441(2) 0.0484(2) 0.35265(16) 0.0189(6) Uani 1 1 d . . . . .
H12 H 0.503323 -0.011262 0.336591 0.023 Uiso 1 1 calc R U . . .
C8 C 0.57410(19) 0.2510(2) 0.36157(15) 0.0147(6) Uani 1 1 d . . . . .
C7 C 0.55853(18) 0.4357(2) 0.40087(16) 0.0150(5) Uani 1 1 d . . . . .
H7 H 0.588081 0.415809 0.450805 0.018 Uiso 1 1 calc R U . . .
C11 C 0.6313(2) 0.0258(2) 0.38977(17) 0.0201(6) Uani 1 1 d . . . . .
H11 H 0.650300 -0.050036 0.399789 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5455(2) 0.6274(2) 0.43425(16) 0.0175(6) Uani 1 1 d . . . . .
C9 C 0.66090(19) 0.2228(3) 0.39758(15) 0.0171(6) Uani 1 1 d . . . . .
C10 C 0.6905(2) 0.1138(3) 0.41214(16) 0.0196(6) Uani 1 1 d . . . . .
H10 H 0.750154 0.099059 0.436965 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6273(2) 0.6535(3) 0.48277(17) 0.0211(6) Uani 1 1 d . . . . .
C14 C 0.32684(19) 0.4258(3) 0.30601(17) 0.0211(6) Uani 1 1 d . . . . .
H14A H 0.312280 0.475112 0.343669 0.025 Uiso 1 1 calc R U . . .
H14B H 0.372542 0.371411 0.331608 0.025 Uiso 1 1 calc R U . . .
C15 C 0.2469(2) 0.3658(3) 0.2594(2) 0.0249(7) Uani 1 1 d . . . . .
H15A H 0.209381 0.339294 0.290333 0.030 Uiso 1 1 calc R U . . .
H15B H 0.262921 0.300620 0.232764 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2773(2) 0.5275(3) 0.19281(18) 0.0233(7) Uani 1 1 d . . . . .
H17A H 0.284590 0.512425 0.142764 0.028 Uiso 1 1 calc R U . . .
H17B H 0.266261 0.609141 0.196997 0.028 Uiso 1 1 calc R U . . .
C1 C 0.4797(2) 0.7035(3) 0.43668(16) 0.0202(6) Uani 1 1 d . . . . .
C3 C 0.5762(2) 0.8213(3) 0.52591(17) 0.0276(7) Uani 1 1 d . . . . .
H3 H 0.586894 0.887496 0.555815 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4928(2) 0.7995(3) 0.48064(18) 0.0261(7) Uani 1 1 d . . . . .
H2 H 0.445789 0.849218 0.479822 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6441(2) 0.7475(3) 0.52785(17) 0.0255(7) Uani 1 1 d . . . . .
H4 H 0.701029 0.761309 0.559633 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2016(2) 0.4578(3) 0.2052(2) 0.0288(7) Uani 1 1 d . . . . .
H16A H 0.163573 0.504676 0.227040 0.035 Uiso 1 1 calc R U . . .
H16B H 0.165957 0.424681 0.157832 0.035 Uiso 1 1 calc R U . . .
I1 I 0.500000 0.76123(2) 0.250000 0.01829(8) Uani 1 2 d S T P . .


_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
Ho1 N2 2.446(2) . ?
Ho1 N2 2.446(2) 2_655 ?
Ho1 O1 2.319(2) 2_655 ?
Ho1 O1 2.319(2) . ?
Ho1 N1 2.405(2) 2_655 ?
Ho1 N1 2.405(2) . ?
Ho1 I1 3.0007(7) . ?
F4 C13 1.356(3) . ?
F3 C9 1.363(3) . ?
F1 C1 1.357(4) . ?
F2 C5 1.364(4) . ?
N2 C8 1.403(4) . ?
N2 C7 1.321(4) . ?
O1 C14 1.464(3) . ?
O1 C17 1.463(4) . ?
N1 C7 1.328(4) . ?
N1 C6 1.400(4) . ?
C13 C12 1.381(4) . ?
C13 C8 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.395(4) . ?
C8 C9 1.399(4) . ?
C7 H7 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.390(4) . ?
C6 C5 1.399(5) . ?
C6 C1 1.393(4) . ?
C9 C10 1.374(4) . ?
C10 H10 0.9500 . ?
C5 C4 1.376(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.506(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.530(5) . ?
C1 C2 1.384(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.386(5) . ?
C3 C4 1.382(5) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

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
N2 Ho1 N2 89.96(11) . 2_655 ?
N2 Ho1 I1 135.02(6) . . ?
N2 Ho1 I1 135.02(6) 2_655 . ?
O1 Ho1 N2 82.59(8) 2_655 . ?
O1 Ho1 N2 82.59(8) . 2_655 ?
O1 Ho1 N2 90.98(8) . . ?
O1 Ho1 N2 90.98(8) 2_655 2_655 ?
O1 Ho1 O1 170.94(10) . 2_655 ?
O1 Ho1 N1 96.19(8) 2_655 . ?
O1 Ho1 N1 85.23(8) . . ?
O1 Ho1 N1 96.19(8) . 2_655 ?
O1 Ho1 N1 85.23(8) 2_655 2_655 ?
O1 Ho1 I1 94.53(5) . . ?
O1 Ho1 I1 94.53(5) 2_655 . ?
N1 Ho1 N2 142.66(8) 2_655 . ?
N1 Ho1 N2 142.66(8) . 2_655 ?
N1 Ho1 N2 55.04(8) . . ?
N1 Ho1 N2 55.04(8) 2_655 2_655 ?
N1 Ho1 N1 161.94(12) 2_655 . ?
N1 Ho1 I1 80.97(6) 2_655 . ?
N1 Ho1 I1 80.97(6) . . ?
C8 N2 Ho1 145.70(19) . . ?
C7 N2 Ho1 93.07(17) . . ?
C7 N2 C8 118.6(2) . . ?
C14 O1 Ho1 123.39(17) . . ?
C17 O1 Ho1 127.72(18) . . ?
C17 O1 C14 108.1(2) . . ?
C7 N1 Ho1 94.76(17) . . ?
C7 N1 C6 121.3(2) . . ?
C6 N1 Ho1 141.07(19) . . ?
F4 C13 C12 118.5(3) . . ?
F4 C13 C8 117.5(3) . . ?
C12 C13 C8 124.0(3) . . ?
C13 C12 H12 120.8 . . ?
C13 C12 C11 118.4(3) . . ?
C11 C12 H12 120.8 . . ?
C13 C8 N2 120.7(3) . . ?
C13 C8 C9 114.9(3) . . ?
C9 C8 N2 124.4(3) . . ?
N2 C7 N1 115.6(2) . . ?
N2 C7 H7 122.2 . . ?
N1 C7 H7 122.2 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C5 C6 N1 124.7(3) . . ?
C1 C6 N1 120.9(3) . . ?
C1 C6 C5 114.2(3) . . ?
F3 C9 C8 117.5(3) . . ?
F3 C9 C10 118.5(3) . . ?
C10 C9 C8 123.9(3) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.5(3) . . ?
C9 C10 H10 120.7 . . ?
F2 C5 C6 117.2(3) . . ?
F2 C5 C4 118.5(3) . . ?
C4 C5 C6 124.2(3) . . ?
O1 C14 H14A 111.2 . . ?
O1 C14 H14B 111.2 . . ?
O1 C14 C15 103.0(2) . . ?
H14A C14 H14B 109.1 . . ?
C15 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
C14 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
C14 C15 C16 102.3(3) . . ?
H15A C15 H15B 109.2 . . ?
C16 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
O1 C17 H17A 110.5 . . ?
O1 C17 H17B 110.5 . . ?
O1 C17 C16 106.0(2) . . ?
H17A C17 H17B 108.7 . . ?
C16 C17 H17A 110.5 . . ?
C16 C17 H17B 110.5 . . ?
F1 C1 C6 117.4(3) . . ?
F1 C1 C2 118.5(3) . . ?
C2 C1 C6 124.1(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C15 C16 C17 103.9(3) . . ?
C15 C16 H16A 111.0 . . ?
C15 C16 H16B 111.0 . . ?
C17 C16 H16A 111.0 . . ?
C17 C16 H16B 111.0 . . ?
H16A C16 H16B 109.0 . . ?

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
Ho1 N2 C8 C13 -76.7(4) . . . . ?
Ho1 N2 C8 C9 101.6(4) . . . . ?
Ho1 N2 C7 N1 11.9(3) . . . . ?
Ho1 O1 C14 C15 -136.7(2) . . . . ?
Ho1 O1 C17 C16 157.4(2) . . . . ?
Ho1 N1 C7 N2 -12.1(3) . . . . ?
Ho1 N1 C6 C5 -105.4(3) . . . . ?
Ho1 N1 C6 C1 68.3(4) . . . . ?
F4 C13 C12 C11 -178.6(2) . . . . ?
F4 C13 C8 N2 -2.1(4) . . . . ?
F4 C13 C8 C9 179.4(2) . . . . ?
F3 C9 C10 C11 -179.5(3) . . . . ?
F1 C1 C2 C3 178.8(3) . . . . ?
F2 C5 C4 C3 178.1(3) . . . . ?
N2 C8 C9 F3 0.3(4) . . . . ?
N2 C8 C9 C10 -179.4(3) . . . . ?
O1 C14 C15 C16 -41.0(3) . . . . ?
O1 C17 C16 C15 -13.5(3) . . . . ?
N1 C6 C5 F2 -5.7(4) . . . . ?
N1 C6 C5 C4 172.1(3) . . . . ?
N1 C6 C1 F1 8.3(4) . . . . ?
N1 C6 C1 C2 -172.1(3) . . . . ?
C13 C12 C11 C10 -0.8(4) . . . . ?
C13 C8 C9 F3 178.7(2) . . . . ?
C13 C8 C9 C10 -0.9(4) . . . . ?
C12 C13 C8 N2 179.3(3) . . . . ?
C12 C13 C8 C9 0.8(4) . . . . ?
C12 C11 C10 C9 0.7(4) . . . . ?
C8 N2 C7 N1 178.3(2) . . . . ?
C8 C13 C12 C11 0.1(4) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C7 N2 C8 C13 127.9(3) . . . . ?
C7 N2 C8 C9 -53.8(4) . . . . ?
C7 N1 C6 C5 49.8(4) . . . . ?
C7 N1 C6 C1 -136.5(3) . . . . ?
C6 N1 C7 N2 -176.8(3) . . . . ?
C6 C5 C4 C3 0.3(5) . . . . ?
C6 C1 C2 C3 -0.7(5) . . . . ?
C5 C6 C1 F1 -177.3(2) . . . . ?
C5 C6 C1 C2 2.3(4) . . . . ?
C14 O1 C17 C16 -12.4(3) . . . . ?
C14 C15 C16 C17 33.3(3) . . . . ?
C17 O1 C14 C15 33.7(3) . . . . ?
C1 C6 C5 F2 -179.8(2) . . . . ?
C1 C6 C5 C4 -2.0(4) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C4 C3 C2 C1 -1.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2099468'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook university
Australia
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H59 I2 Lu N2 O3, 2(C4 H8 O)'
_chemical_formula_sum            'C45 H75 I2 Lu N2 O5'
_chemical_formula_weight         1152.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         LuICHNO
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6323(3)
_cell_length_b                   13.4896(3)
_cell_length_c                   16.2376(5)
_cell_angle_alpha                99.391(2)
_cell_angle_beta                 106.182(3)
_cell_angle_gamma                97.937(2)
_cell_volume                     2368.45(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14797
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      30.0900
_cell_measurement_theta_min      2.5110
_shelx_estimated_absorpt_T_max   0.725
_shelx_estimated_absorpt_T_min   0.547
_exptl_absorpt_coefficient_mu    3.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42943
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.526
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  39.00   0.50    1.77    --    4.01-102.00-107.00  112
  2  ω    -17.00  30.00   0.50    1.77    --   -5.11-102.00-107.00   94
  3  ω     -9.00  77.00   0.50    1.77    --    4.01  38.00   0.00  172
  4  ω    -26.00  38.00   0.50    1.77    --    4.01 -99.00 -60.00  128
  5  ω    -69.00  27.00   0.50    1.77    --    4.01 -77.00-180.00  192
  6  ω    -26.00  38.00   0.50    1.77    --    4.01 -99.00  90.00  128
  7  ω     -9.00  77.00   0.50    1.77    --    4.01  38.00 -90.00  172
  8  ω    -26.00  28.00   0.50    1.77    --   -5.11 -99.00-150.00  108
  9  ω    -77.00 -15.00   0.50    1.77    --   -5.11 -57.00 -90.00  124
 10  ω    -24.00  20.00   0.50    1.77    --   -5.11 -99.00  30.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0600188000
_diffrn_orient_matrix_UB_12      0.0019910000
_diffrn_orient_matrix_UB_13      -0.0249139000
_diffrn_orient_matrix_UB_21      -0.0202555000
_diffrn_orient_matrix_UB_22      -0.0040815000
_diffrn_orient_matrix_UB_23      0.0368857000
_diffrn_orient_matrix_UB_31      0.0132615000
_diffrn_orient_matrix_UB_32      0.0541345000
_diffrn_orient_matrix_UB_33      0.0135988000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6900
_reflns_number_total             8330
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.938
_refine_diff_density_min         -2.575
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8330
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.061
_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)+(0.0879P)²+1.4400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 I2-Lu1 \\sim Lu1-I2A
 with sigma of 0.02
 I1A-Lu1 \\sim Lu1-I1
 with sigma of 0.02
2. Rigid bond restraints
 I1A, I1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 I2A, I2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
I1A \\sim I1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
I2A \\sim I2: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4. Others
 Sof(I1A)=1-FVAR(1)
 Sof(I1)=FVAR(1)
 Sof(I2)=1-FVAR(2)
 Sof(I2A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C16(H16), C23(H23), C10(H10), C2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C30(H30A,H30B), C29(H29A,H29B), C36(H36A,H36B), C31(H31A,
 H31B), C26(H26A,H26B), C34(H34A,H34B), C35(H35A,H35B), C43(H43A,H43B),
 C45(H45A,H45B), C33(H33A,H33B), C42(H42A,H42B), C32(H32A,H32B), C39(H39A,H39B),
  C44(H44A,H44B), C27(H27A,H27B), C28(H28A,H28B), C40(H40A,H40B), C38(H38A,
 H38B), C41(H41A,H41B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C21(H21), C7(H7), C19(H19), C20(H20)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C3(H3A,H3B,H3C), C17(H17A,H17B,H17C), C1(H1A,H1B,H1C),
 C24(H24A,H24B,H24C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C12(H12A,H12B,
 H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Lu1 Lu 0.29563(2) 0.20326(2) 0.33134(2) 0.02878(12) Uani 1 1 d D . . . .
I1 I 0.20101(9) 0.37095(4) 0.41809(8) 0.0326(2) Uani 0.977(4) 1 d D U P A 2
I2 I 0.44005(8) 0.04898(4) 0.28562(7) 0.0347(2) Uani 0.981(3) 1 d D U P A 3
O1 O 0.2546(4) 0.1026(3) 0.4297(3) 0.0343(10) Uani 1 1 d . . . . .
O2 O 0.4660(4) 0.2590(3) 0.4651(3) 0.0357(10) Uani 1 1 d . . . . .
N2 N 0.1973(5) 0.2164(4) 0.1888(3) 0.0292(11) Uani 1 1 d . . . . .
O3 O 0.4374(4) 0.3266(3) 0.3044(3) 0.0337(10) Uani 1 1 d . . . . .
O5 O 0.8225(5) 0.4990(3) 0.2773(4) 0.0497(13) Uani 1 1 d . . . . .
N1 N 0.0966(5) 0.1117(4) 0.2507(3) 0.0298(11) Uani 1 1 d . . . . .
C13 C 0.0983(6) 0.1517(4) 0.1819(4) 0.0274(13) Uani 1 1 d . . . . .
C14 C 0.2055(6) 0.2625(4) 0.1152(4) 0.0315(14) Uani 1 1 d . . . . .
C37 C 0.5083(7) 0.3051(5) 0.2451(5) 0.0358(15) Uani 1 1 d . . . . .
H37A H 0.464227 0.245435 0.196931 0.043 Uiso 1 1 calc R U . . .
H37B H 0.588401 0.291220 0.276737 0.043 Uiso 1 1 calc R U . . .
C30 C 0.4589(7) 0.2887(5) 0.5529(4) 0.0399(16) Uani 1 1 d . . . . .
H30A H 0.387492 0.245937 0.560142 0.048 Uiso 1 1 calc R U . . .
H30B H 0.451642 0.361464 0.565502 0.048 Uiso 1 1 calc R U . . .
C6 C -0.2136(6) -0.1055(5) 0.2341(4) 0.0350(15) Uani 1 1 d . . . . .
H6 H -0.282866 -0.154847 0.229765 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1650(7) 0.3545(5) 0.1066(4) 0.0352(15) Uani 1 1 d . . . . .
C29 C 0.3301(7) 0.0369(6) 0.4718(5) 0.0443(18) Uani 1 1 d . . . . .
H29A H 0.416639 0.072165 0.495336 0.053 Uiso 1 1 calc R U . . .
H29B H 0.323752 -0.027034 0.429576 0.053 Uiso 1 1 calc R U . . .
C9 C -0.0105(6) 0.0393(4) 0.2444(4) 0.0295(14) Uani 1 1 d . . . . .
O4 O 0.5106(7) 0.6921(4) 0.1622(5) 0.074(2) Uani 1 1 d . . . . .
C4 C -0.1158(6) 0.0714(5) 0.2547(4) 0.0321(14) Uani 1 1 d . . . . .
C36 C 0.5242(7) 0.4025(5) 0.2096(5) 0.0426(17) Uani 1 1 d . . . . .
H36A H 0.598411 0.410804 0.190901 0.051 Uiso 1 1 calc R U . . .
H36B H 0.452355 0.402950 0.159777 0.051 Uiso 1 1 calc R U . . .
C5 C -0.2170(7) -0.0008(5) 0.2481(4) 0.0347(15) Uani 1 1 d . . . . .
H5 H -0.289493 0.021009 0.253079 0.042 Uiso 1 1 calc R U . . .
C8 C -0.0062(7) -0.0662(5) 0.2322(5) 0.0351(15) Uani 1 1 d . . . . .
C15 C 0.2565(7) 0.2151(5) 0.0545(4) 0.0358(15) Uani 1 1 d . . . . .
C16 C 0.2890(6) 0.1100(5) 0.0563(4) 0.0355(15) Uani 1 1 d . . . . .
H16 H 0.299421 0.097652 0.116832 0.043 Uiso 1 1 calc R U . . .
C31 C 0.5756(7) 0.2720(6) 0.6126(5) 0.0454(18) Uani 1 1 d . . . . .
H31A H 0.570113 0.199678 0.618330 0.054 Uiso 1 1 calc R U . . .
H31B H 0.597625 0.316823 0.671606 0.054 Uiso 1 1 calc R U . . .
C26 C 0.1463(7) 0.1005(5) 0.4604(5) 0.0376(15) Uani 1 1 d . . . . .
H26A H 0.070227 0.079910 0.410253 0.045 Uiso 1 1 calc R U . . .
H26B H 0.147096 0.168566 0.494645 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1810(7) 0.4003(5) 0.0392(5) 0.0407(17) Uani 1 1 d . . . . .
H21 H 0.152882 0.462239 0.032429 0.049 Uiso 1 1 calc R U . . .
C23 C 0.0989(7) 0.4044(5) 0.1659(5) 0.0384(16) Uani 1 1 d . . . . .
H23 H 0.113357 0.373454 0.218924 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1056(7) -0.1054(5) 0.2177(6) 0.0457(19) Uani 1 1 d . . . . .
H10 H 0.175812 -0.046027 0.239481 0.055 Uiso 1 1 calc R U . . .
C7 C -0.1082(7) -0.1350(5) 0.2267(5) 0.0383(16) Uani 1 1 d . . . . .
H7 H -0.105539 -0.205894 0.217458 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2734(7) 0.2652(5) -0.0115(4) 0.0384(16) Uani 1 1 d . . . . .
H19 H 0.310479 0.234722 -0.051815 0.046 Uiso 1 1 calc R U . . .
C2 C -0.1279(7) 0.1841(5) 0.2707(5) 0.0361(15) Uani 1 1 d . . . . .
H2 H -0.048345 0.226878 0.274760 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4068(7) 0.0989(6) 0.0347(5) 0.0459(18) Uani 1 1 d . . . . .
H18A H 0.395908 0.103474 -0.026562 0.069 Uiso 1 1 calc R U . . .
H18B H 0.426782 0.032339 0.043328 0.069 Uiso 1 1 calc R U . . .
H18C H 0.473344 0.153760 0.073350 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2384(7) 0.3567(5) -0.0196(5) 0.0427(17) Uani 1 1 d . . . . .
H20 H 0.252433 0.390120 -0.064010 0.051 Uiso 1 1 calc R U . . .
C34 C 0.4454(9) 0.4374(5) 0.3283(6) 0.054(2) Uani 1 1 d . . . . .
H34A H 0.473289 0.461320 0.392913 0.065 Uiso 1 1 calc R U . . .
H34B H 0.364878 0.455622 0.304361 0.065 Uiso 1 1 calc R U . . .
C3 C -0.1545(8) 0.2151(5) 0.3574(5) 0.0452(18) Uani 1 1 d . . . . .
H3A H -0.232829 0.174690 0.354559 0.068 Uiso 1 1 calc R U . . .
H3B H -0.158185 0.288056 0.367760 0.068 Uiso 1 1 calc R U . . .
H3C H -0.089529 0.202416 0.405505 0.068 Uiso 1 1 calc R U . . .
C35 C 0.5362(8) 0.4846(5) 0.2890(5) 0.0433(17) Uani 1 1 d . . . . .
H35A H 0.619895 0.499872 0.330656 0.052 Uiso 1 1 calc R U . . .
H35B H 0.515730 0.548540 0.271393 0.052 Uiso 1 1 calc R U . . .
C17 C 0.1848(8) 0.0277(5) -0.0072(5) 0.0462(18) Uani 1 1 d . . . . .
H17A H 0.108476 0.035731 0.005218 0.069 Uiso 1 1 calc R U . . .
H17B H 0.201748 -0.040126 -0.000010 0.069 Uiso 1 1 calc R U . . .
H17C H 0.177347 0.034512 -0.067505 0.069 Uiso 1 1 calc R U . . .
C1 C -0.2260(8) 0.2048(5) 0.1953(5) 0.0456(18) Uani 1 1 d . . . . .
H1A H -0.208484 0.183164 0.140198 0.068 Uiso 1 1 calc R U . . .
H1B H -0.227248 0.278220 0.204900 0.068 Uiso 1 1 calc R U . . .
H1C H -0.305562 0.166416 0.192164 0.068 Uiso 1 1 calc R U . . .
C43 C 0.8799(9) 0.6681(5) 0.3581(5) 0.053(2) Uani 1 1 d . . . . .
H43A H 0.920451 0.737085 0.356619 0.064 Uiso 1 1 calc R U . . .
H43B H 0.818041 0.675227 0.388803 0.064 Uiso 1 1 calc R U . . .
C45 C 0.9012(8) 0.4984(6) 0.3620(6) 0.053(2) Uani 1 1 d . . . . .
H45A H 0.958326 0.451334 0.357125 0.063 Uiso 1 1 calc R U . . .
H45B H 0.853099 0.475793 0.399481 0.063 Uiso 1 1 calc R U . . .
C33 C 0.5935(7) 0.2829(7) 0.4701(6) 0.058(2) Uani 1 1 d . . . . .
H33A H 0.609680 0.344736 0.446466 0.069 Uiso 1 1 calc R U . . .
H33B H 0.615771 0.225106 0.435698 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1425(9) 0.5209(6) 0.1972(6) 0.059(2) Uani 1 1 d . . . . .
H24A H 0.231909 0.537075 0.218529 0.088 Uiso 1 1 calc R U . . .
H24B H 0.110307 0.545665 0.244775 0.088 Uiso 1 1 calc R U . . .
H24C H 0.113233 0.554409 0.148241 0.088 Uiso 1 1 calc R U . . .
C42 C 0.8232(9) 0.6026(5) 0.2665(5) 0.0484(19) Uani 1 1 d . . . . .
H42A H 0.739181 0.612960 0.240575 0.058 Uiso 1 1 calc R U . . .
H42B H 0.872256 0.619530 0.227880 0.058 Uiso 1 1 calc R U . . .
C32 C 0.6654(8) 0.3011(7) 0.5648(6) 0.055(2) Uani 1 1 d . . . . .
H32A H 0.705648 0.374002 0.587233 0.066 Uiso 1 1 calc R U . . .
H32B H 0.728854 0.258509 0.573177 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1402(8) -0.1865(6) 0.2682(6) 0.055(2) Uani 1 1 d . . . . .
H11A H 0.143663 -0.163119 0.329427 0.082 Uiso 1 1 calc R U . . .
H11B H 0.220229 -0.199277 0.265951 0.082 Uiso 1 1 calc R U . . .
H11C H 0.079090 -0.249803 0.242215 0.082 Uiso 1 1 calc R U . . .
C39 C 0.3979(8) 0.6502(6) 0.0143(6) 0.056(2) Uani 1 1 d . . . . .
H39A H 0.329371 0.597430 -0.026801 0.067 Uiso 1 1 calc R U . . .
H39B H 0.452595 0.675714 -0.017944 0.067 Uiso 1 1 calc R U . . .
C25 C -0.0353(8) 0.3805(6) 0.1192(6) 0.057(2) Uani 1 1 d . . . . .
H25A H -0.052114 0.411533 0.067606 0.086 Uiso 1 1 calc R U . . .
H25B H -0.078610 0.408176 0.158779 0.086 Uiso 1 1 calc R U . . .
H25C H -0.063205 0.306090 0.100512 0.086 Uiso 1 1 calc R U . . .
C44 C 0.9715(8) 0.6085(6) 0.4012(6) 0.058(2) Uani 1 1 d . . . . .
H44A H 0.991280 0.625016 0.465859 0.069 Uiso 1 1 calc R U . . .
H44B H 1.047611 0.621058 0.385246 0.069 Uiso 1 1 calc R U . . .
C27 C 0.1560(9) 0.0226(9) 0.5171(8) 0.079(3) Uani 1 1 d . . . . .
H27A H 0.129301 0.045195 0.568729 0.095 Uiso 1 1 calc R U . . .
H27B H 0.104134 -0.044201 0.483552 0.095 Uiso 1 1 calc R U . . .
C28 C 0.2824(10) 0.0137(9) 0.5446(8) 0.079(3) Uani 1 1 d . . . . .
H28A H 0.290127 -0.056309 0.553294 0.095 Uiso 1 1 calc R U . . .
H28B H 0.327695 0.063257 0.600256 0.095 Uiso 1 1 calc R U . . .
C40 C 0.3527(10) 0.7366(8) 0.0598(7) 0.070(3) Uani 1 1 d . . . . .
H40A H 0.350822 0.793865 0.028530 0.084 Uiso 1 1 calc R U . . .
H40B H 0.269625 0.712633 0.062301 0.084 Uiso 1 1 calc R U . . .
C38 C 0.4649(9) 0.6103(6) 0.0895(6) 0.057(2) Uani 1 1 d . . . . .
H38A H 0.409534 0.555946 0.101697 0.068 Uiso 1 1 calc R U . . .
H38B H 0.532756 0.580856 0.076227 0.068 Uiso 1 1 calc R U . . .
C41 C 0.4391(11) 0.7686(7) 0.1472(7) 0.080(3) Uani 1 1 d . . . . .
H41A H 0.492471 0.834739 0.152621 0.096 Uiso 1 1 calc R U . . .
H41B H 0.395141 0.777742 0.191201 0.096 Uiso 1 1 calc R U . . .
C12 C 0.0878(12) -0.1437(11) 0.1226(8) 0.095(4) Uani 1 1 d . . . . .
H12A H 0.021270 -0.203685 0.099601 0.143 Uiso 1 1 calc R U . . .
H12B H 0.163176 -0.162954 0.115283 0.143 Uiso 1 1 calc R U . . .
H12C H 0.067405 -0.089752 0.090578 0.143 Uiso 1 1 calc R U . . .
H13 H 0.029(6) 0.143(4) 0.134(4) 0.012(13) Uiso 1 1 d . . . . .
I1A I 0.160(4) 0.3602(17) 0.382(3) 0.0312(14) Uani 0.023(4) 1 d D U P A 1
I2A I 0.396(4) 0.0392(17) 0.248(3) 0.0330(14) Uani 0.019(3) 1 d D U P A 4


_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
Lu1 I1 2.9706(5) . ?
Lu1 I2 2.9768(5) . ?
Lu1 O1 2.362(4) . ?
Lu1 O2 2.422(5) . ?
Lu1 N2 2.327(5) . ?
Lu1 O3 2.359(4) . ?
Lu1 N1 2.365(5) . ?
Lu1 I1A 2.954(15) . ?
Lu1 I2A 2.953(16) . ?
O1 C29 1.451(8) . ?
O1 C26 1.477(8) . ?
O2 C30 1.444(8) . ?
O2 C33 1.450(9) . ?
N2 C13 1.312(8) . ?
N2 C14 1.453(8) . ?
O3 C37 1.452(8) . ?
O3 C34 1.464(8) . ?
O5 C45 1.426(10) . ?
O5 C42 1.436(8) . ?
N1 C13 1.320(8) . ?
N1 C9 1.441(8) . ?
C13 H13 0.93(6) . ?
C14 C22 1.402(9) . ?
C14 C15 1.398(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.526(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.502(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.401(9) . ?
C6 C7 1.371(10) . ?
C22 C21 1.385(9) . ?
C22 C23 1.522(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.497(11) . ?
C9 C4 1.397(9) . ?
C9 C8 1.415(8) . ?
O4 C38 1.398(11) . ?
O4 C41 1.422(11) . ?
C4 C5 1.388(9) . ?
C4 C2 1.533(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.516(9) . ?
C5 H5 0.9500 . ?
C8 C10 1.532(10) . ?
C8 C7 1.374(10) . ?
C15 C16 1.520(9) . ?
C15 C19 1.401(9) . ?
C16 H16 1.0000 . ?
C16 C18 1.527(10) . ?
C16 C17 1.524(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.512(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.501(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.407(10) . ?
C23 H23 1.0000 . ?
C23 C24 1.537(10) . ?
C23 C25 1.496(11) . ?
C10 H10 1.0000 . ?
C10 C11 1.503(10) . ?
C10 C12 1.491(14) . ?
C7 H7 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.366(10) . ?
C2 H2 1.0000 . ?
C2 C3 1.530(10) . ?
C2 C1 1.516(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.502(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.514(11) . ?
C43 C44 1.509(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.531(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.493(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.512(12) . ?
C39 C38 1.480(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.440(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.448(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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 Lu1 I1 89.62(11) . . ?
O1 Lu1 I2 85.54(11) . . ?
O1 Lu1 O2 73.59(16) . . ?
O1 Lu1 N1 79.04(17) . . ?
O1 Lu1 I1A 94.3(6) . . ?
O1 Lu1 I2A 90.6(6) . . ?
O2 Lu1 I1 82.10(10) . . ?
O2 Lu1 I2 83.88(10) . . ?
O2 Lu1 I1A 94.1(10) . . ?
O2 Lu1 I2A 96.5(11) . . ?
N2 Lu1 I1 95.51(12) . . ?
N2 Lu1 I2 97.13(12) . . ?
N2 Lu1 O1 136.03(17) . . ?
N2 Lu1 O2 150.38(17) . . ?
N2 Lu1 O3 77.25(17) . . ?
N2 Lu1 N1 57.18(18) . . ?
N2 Lu1 I1A 84.4(9) . . ?
N2 Lu1 I2A 85.4(10) . . ?
O3 Lu1 I1 89.45(10) . . ?
O3 Lu1 I2 87.39(10) . . ?
O3 Lu1 O1 146.60(16) . . ?
O3 Lu1 O2 73.22(16) . . ?
O3 Lu1 N1 134.36(17) . . ?
O3 Lu1 I1A 91.7(5) . . ?
O3 Lu1 I2A 89.6(5) . . ?
N1 Lu1 I1 92.30(12) . . ?
N1 Lu1 I2 99.68(12) . . ?
N1 Lu1 O2 152.05(17) . . ?
N1 Lu1 I1A 82.3(9) . . ?
N1 Lu1 I2A 89.2(9) . . ?
C29 O1 Lu1 127.1(4) . . ?
C29 O1 C26 109.0(5) . . ?
C26 O1 Lu1 123.9(4) . . ?
C30 O2 Lu1 126.4(4) . . ?
C30 O2 C33 107.4(6) . . ?
C33 O2 Lu1 125.7(4) . . ?
C13 N2 Lu1 93.8(4) . . ?
C13 N2 C14 119.8(5) . . ?
C14 N2 Lu1 146.3(4) . . ?
C37 O3 Lu1 124.9(3) . . ?
C37 O3 C34 109.5(5) . . ?
C34 O3 Lu1 124.2(4) . . ?
C45 O5 C42 109.8(6) . . ?
C13 N1 Lu1 91.9(4) . . ?
C13 N1 C9 118.1(5) . . ?
C9 N1 Lu1 149.9(4) . . ?
N2 C13 N1 117.1(6) . . ?
N2 C13 H13 120(3) . . ?
N1 C13 H13 122(3) . . ?
C22 C14 N2 120.0(6) . . ?
C15 C14 N2 119.2(5) . . ?
C15 C14 C22 120.7(6) . . ?
O3 C37 H37A 110.9 . . ?
O3 C37 H37B 110.9 . . ?
O3 C37 C36 104.2(5) . . ?
H37A C37 H37B 108.9 . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
O2 C30 H30A 110.7 . . ?
O2 C30 H30B 110.7 . . ?
O2 C30 C31 105.3(6) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.7 . . ?
C31 C30 H30B 110.7 . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C7 C6 C5 118.5(6) . . ?
C14 C22 C23 122.8(6) . . ?
C21 C22 C14 118.9(7) . . ?
C21 C22 C23 118.2(6) . . ?
O1 C29 H29A 110.6 . . ?
O1 C29 H29B 110.6 . . ?
O1 C29 C28 105.8(6) . . ?
H29A C29 H29B 108.7 . . ?
C28 C29 H29A 110.6 . . ?
C28 C29 H29B 110.6 . . ?
C4 C9 N1 121.5(5) . . ?
C4 C9 C8 119.4(6) . . ?
C8 C9 N1 118.9(6) . . ?
C38 O4 C41 108.0(7) . . ?
C9 C4 C2 123.3(6) . . ?
C5 C4 C9 119.7(6) . . ?
C5 C4 C2 117.0(6) . . ?
C37 C36 H36A 111.4 . . ?
C37 C36 H36B 111.4 . . ?
H36A C36 H36B 109.3 . . ?
C35 C36 C37 101.7(6) . . ?
C35 C36 H36A 111.4 . . ?
C35 C36 H36B 111.4 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 H5 119.6 . . ?
C9 C8 C10 121.4(6) . . ?
C7 C8 C9 118.8(6) . . ?
C7 C8 C10 119.6(6) . . ?
C14 C15 C16 122.0(6) . . ?
C14 C15 C19 118.3(6) . . ?
C19 C15 C16 119.6(6) . . ?
C15 C16 H16 107.9 . . ?
C15 C16 C18 113.9(6) . . ?
C15 C16 C17 110.0(6) . . ?
C18 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C17 C16 C18 109.1(6) . . ?
C30 C31 H31A 111.5 . . ?
C30 C31 H31B 111.5 . . ?
C30 C31 C32 101.6(6) . . ?
H31A C31 H31B 109.3 . . ?
C32 C31 H31A 111.5 . . ?
C32 C31 H31B 111.5 . . ?
O1 C26 H26A 110.8 . . ?
O1 C26 H26B 110.8 . . ?
O1 C26 C27 104.6(6) . . ?
H26A C26 H26B 108.9 . . ?
C27 C26 H26A 110.8 . . ?
C27 C26 H26B 110.8 . . ?
C22 C21 H21 119.4 . . ?
C22 C21 C20 121.1(6) . . ?
C20 C21 H21 119.4 . . ?
C22 C23 H23 107.9 . . ?
C22 C23 C24 113.9(6) . . ?
C24 C23 H23 107.9 . . ?
C25 C23 C22 109.3(6) . . ?
C25 C23 H23 107.9 . . ?
C25 C23 C24 109.7(6) . . ?
C8 C10 H10 107.4 . . ?
C11 C10 C8 112.8(7) . . ?
C11 C10 H10 107.4 . . ?
C12 C10 C8 111.5(7) . . ?
C12 C10 H10 107.4 . . ?
C12 C10 C11 110.2(7) . . ?
C6 C7 C8 122.7(6) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C15 C19 H19 119.0 . . ?
C20 C19 C15 122.0(7) . . ?
C20 C19 H19 119.0 . . ?
C4 C2 H2 108.1 . . ?
C3 C2 C4 110.7(5) . . ?
C3 C2 H2 108.1 . . ?
C1 C2 C4 111.2(6) . . ?
C1 C2 H2 108.1 . . ?
C1 C2 C3 110.5(6) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 H20 120.6 . . ?
C19 C20 C21 118.7(6) . . ?
C19 C20 H20 120.6 . . ?
O3 C34 H34A 110.6 . . ?
O3 C34 H34B 110.6 . . ?
O3 C34 C35 105.6(6) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C36 C35 H35A 111.1 . . ?
C36 C35 H35B 111.1 . . ?
C34 C35 C36 103.1(6) . . ?
C34 C35 H35A 111.1 . . ?
C34 C35 H35B 111.1 . . ?
H35A C35 H35B 109.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H43A C43 H43B 109.2 . . ?
C42 C43 H43A 111.2 . . ?
C42 C43 H43B 111.2 . . ?
C44 C43 H43A 111.2 . . ?
C44 C43 H43B 111.2 . . ?
C44 C43 C42 102.6(6) . . ?
O5 C45 H45A 110.4 . . ?
O5 C45 H45B 110.4 . . ?
O5 C45 C44 106.4(6) . . ?
H45A C45 H45B 108.6 . . ?
C44 C45 H45A 110.4 . . ?
C44 C45 H45B 110.4 . . ?
O2 C33 H33A 110.4 . . ?
O2 C33 H33B 110.4 . . ?
O2 C33 C32 106.5(7) . . ?
H33A C33 H33B 108.6 . . ?
C32 C33 H33A 110.4 . . ?
C32 C33 H33B 110.4 . . ?
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 . . ?
O5 C42 C43 105.1(6) . . ?
O5 C42 H42A 110.7 . . ?
O5 C42 H42B 110.7 . . ?
C43 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
C33 C32 C31 106.5(7) . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
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 . . ?
H39A C39 H39B 109.3 . . ?
C40 C39 H39A 111.5 . . ?
C40 C39 H39B 111.5 . . ?
C38 C39 H39A 111.5 . . ?
C38 C39 H39B 111.5 . . ?
C38 C39 C40 101.6(7) . . ?
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 . . ?
C43 C44 C45 101.0(7) . . ?
C43 C44 H44A 111.6 . . ?
C43 C44 H44B 111.6 . . ?
C45 C44 H44A 111.6 . . ?
C45 C44 H44B 111.6 . . ?
H44A C44 H44B 109.4 . . ?
C26 C27 H27A 110.4 . . ?
C26 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C28 C27 C26 106.7(7) . . ?
C28 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
C29 C28 H28A 110.7 . . ?
C29 C28 H28B 110.7 . . ?
C27 C28 C29 105.2(8) . . ?
C27 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C39 C40 H40A 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
C41 C40 C39 105.1(8) . . ?
C41 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
O4 C38 C39 107.7(6) . . ?
O4 C38 H38A 110.2 . . ?
O4 C38 H38B 110.2 . . ?
C39 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
O4 C41 C40 108.6(8) . . ?
O4 C41 H41A 110.0 . . ?
O4 C41 H41B 110.0 . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
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 . . ?

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
Lu1 O1 C29 C28 164.9(6) . . . . ?
Lu1 O1 C26 C27 177.1(6) . . . . ?
Lu1 O2 C30 C31 156.1(4) . . . . ?
Lu1 O2 C33 C32 -173.3(5) . . . . ?
Lu1 N2 C13 N1 0.2(5) . . . . ?
Lu1 N2 C14 C22 -92.0(9) . . . . ?
Lu1 N2 C14 C15 86.6(8) . . . . ?
Lu1 O3 C37 C36 148.2(4) . . . . ?
Lu1 O3 C34 C35 -173.1(5) . . . . ?
Lu1 N1 C13 N2 -0.1(5) . . . . ?
Lu1 N1 C9 C4 102.4(8) . . . . ?
Lu1 N1 C9 C8 -74.2(10) . . . . ?
O1 C29 C28 C27 26.6(11) . . . . ?
O1 C26 C27 C28 21.7(12) . . . . ?
O2 C30 C31 C32 35.6(7) . . . . ?
O2 C33 C32 C31 7.9(9) . . . . ?
N2 C14 C22 C21 175.8(6) . . . . ?
N2 C14 C22 C23 -6.9(10) . . . . ?
N2 C14 C15 C16 7.9(10) . . . . ?
N2 C14 C15 C19 -174.4(6) . . . . ?
O3 C37 C36 C35 35.5(7) . . . . ?
O3 C34 C35 C36 28.5(9) . . . . ?
O5 C45 C44 C43 29.8(9) . . . . ?
N1 C9 C4 C5 179.9(6) . . . . ?
N1 C9 C4 C2 1.7(10) . . . . ?
N1 C9 C8 C10 -5.3(10) . . . . ?
N1 C9 C8 C7 179.6(6) . . . . ?
C13 N2 C14 C22 89.3(7) . . . . ?
C13 N2 C14 C15 -92.1(8) . . . . ?
C13 N1 C9 C4 -79.5(8) . . . . ?
C13 N1 C9 C8 103.9(7) . . . . ?
C14 N2 C13 N1 179.4(5) . . . . ?
C14 C22 C21 C20 -0.8(11) . . . . ?
C14 C22 C23 C24 136.6(7) . . . . ?
C14 C22 C23 C25 -100.3(8) . . . . ?
C14 C15 C16 C18 -141.9(7) . . . . ?
C14 C15 C16 C17 95.3(8) . . . . ?
C14 C15 C19 C20 -2.0(11) . . . . ?
C37 O3 C34 C35 -6.2(9) . . . . ?
C37 C36 C35 C34 -39.0(8) . . . . ?
C30 O2 C33 C32 14.9(8) . . . . ?
C30 C31 C32 C33 -26.3(8) . . . . ?
C22 C14 C15 C16 -173.5(6) . . . . ?
C22 C14 C15 C19 4.2(10) . . . . ?
C22 C21 C20 C19 2.9(11) . . . . ?
C29 O1 C26 C27 -4.8(8) . . . . ?
C9 N1 C13 N2 -179.2(5) . . . . ?
C9 C4 C5 C6 2.1(10) . . . . ?
C9 C4 C2 C3 -120.7(7) . . . . ?
C9 C4 C2 C1 116.0(7) . . . . ?
C9 C8 C10 C11 137.6(7) . . . . ?
C9 C8 C10 C12 -97.8(9) . . . . ?
C9 C8 C7 C6 -1.1(11) . . . . ?
C4 C9 C8 C10 178.0(7) . . . . ?
C4 C9 C8 C7 3.0(10) . . . . ?
C5 C6 C7 C8 -0.3(11) . . . . ?
C5 C4 C2 C3 61.0(8) . . . . ?
C5 C4 C2 C1 -62.2(8) . . . . ?
C8 C9 C4 C5 -3.5(10) . . . . ?
C8 C9 C4 C2 178.3(6) . . . . ?
C15 C14 C22 C21 -2.8(11) . . . . ?
C15 C14 C22 C23 174.5(6) . . . . ?
C15 C19 C20 C21 -1.4(11) . . . . ?
C16 C15 C19 C20 175.7(7) . . . . ?
C26 O1 C29 C28 -13.1(9) . . . . ?
C26 C27 C28 C29 -29.9(13) . . . . ?
C21 C22 C23 C24 -46.1(9) . . . . ?
C21 C22 C23 C25 77.0(8) . . . . ?
C23 C22 C21 C20 -178.2(7) . . . . ?
C10 C8 C7 C6 -176.2(7) . . . . ?
C7 C6 C5 C4 -0.3(10) . . . . ?
C7 C8 C10 C11 -47.4(10) . . . . ?
C7 C8 C10 C12 77.2(10) . . . . ?
C19 C15 C16 C18 40.5(9) . . . . ?
C19 C15 C16 C17 -82.3(8) . . . . ?
C2 C4 C5 C6 -179.6(6) . . . . ?
C34 O3 C37 C36 -18.6(8) . . . . ?
C45 O5 C42 C43 -15.1(9) . . . . ?
C33 O2 C30 C31 -32.1(7) . . . . ?
C42 O5 C45 C44 -9.5(9) . . . . ?
C42 C43 C44 C45 -37.9(8) . . . . ?
C39 C40 C41 O4 -14.5(13) . . . . ?
C44 C43 C42 O5 33.7(9) . . . . ?
C40 C39 C38 O4 -30.1(10) . . . . ?
C38 O4 C41 C40 -4.5(13) . . . . ?
C38 C39 C40 C41 26.5(11) . . . . ?
C41 O4 C38 C39 22.3(11) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.227
_oxdiff_exptl_absorpt_empirical_full_min 0.237
_vrf_PLAT971_1                   
;
PROBLEM: Check Calcd Resid. Dens.  0.97A   From Lu1             2.66 eA-3  
RESPONSE: These are the ripples (residual density) features that are
very closed to the heavy atom and are typically more pronounced for
heavier atoms, for example element Lu or I in this case.
;
# start Validation Reply Form
_vrf_PLAT973_1                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Lu1       2.99 eA-3  
RESPONSE: The atom type is correct and there is no evidence of twinning. 
The large residual density near heavy metal Lu may be due to an 
anomalous dispersion effect and has no chemical significance.
;
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2099470'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook university
Australia
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H59 I2 N2 Nd O3, C4 H8 O'
_chemical_formula_sum            'C41 H67 I2 N2 Nd O4'
_chemical_formula_weight         1050.00
_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'
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'
Nd Nd -0.1943 3.0179 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.6958(3)
_cell_length_b                   18.9803(3)
_cell_length_c                   24.0171(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8978.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7909
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.627
_exptl_absorpt_coefficient_mu    2.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0276
_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       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53865
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.480
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6474
_reflns_number_total             7909
_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_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+30.6125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0750
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C41 = O4-C38
 1.44 with sigma of 0.02
 C41-C40 = C39-C38
 1.53 with sigma of 0.02
 C40-C39
 1.54 with sigma of 0.02
 O5-C45 = O5-C42
 1.44 with sigma of 0.02
 C45-C44 = C43-C42
 1.53 with sigma of 0.02
 C44-C43
 1.54 with sigma of 0.02
 O4-C40 = O4-C39 = C41-C39 = C40-C38
 2.38 with sigma of 0.04
 O5-C44 = O5-C43 = C45-C43 = C44-C42
 2.38 with sigma of 0.04
 O5-C44 \\sim O5-C43
 with sigma of 0.04
 C45-C44 \\sim C44-C43 \\sim C43-C42
 with sigma of 0.02
 O5-C45 \\sim O5-C42
 with sigma of 0.02
 C44-C42 \\sim C45-C43
 with sigma of 0.04
 C41-C40 \\sim C40-C39 \\sim C39-C38
 with sigma of 0.02
 O4-C41 \\sim O4-C38
 with sigma of 0.02
 O4-C40 \\sim O4-C39
 with sigma of 0.04
 C40-C38 \\sim C41-C39
 with sigma of 0.04
3. Rigid bond restraints
 C42, C43, C44, C45, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C35, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O4 \\sim C41 \\sim C40 \\sim C39 \\sim C38: 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
C42 \\sim C43 \\sim C44 \\sim C45 \\sim C38 \\sim C39 \\sim C40 \\sim C41:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
C35 \\sim C36: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
5. Rigid body (RIGU) restrains
 O4, C41, C40, C39, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C45, C44, C43, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H37A(0.5) H37B(0.5) H37C(0.5) H37D(0.5) H35A(0.5) H35B(0.5)
 H35C(0.5) H35D(0.5) C36(0.5) H36A(0.5) H36B(0.5) C36A(0.5) H36C(0.5) H36D(0.5)
 O4(0.5) C41(0.5) H41A(0.5) H41B(0.5) C40(0.5) H40A(0.5) H40B(0.5) C39(0.5)
 H39A(0.5) H39B(0.5) C38(0.5) H38A(0.5) H38B(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)
7.a Ternary CH refined with riding coordinates:
 C10(H10), C23(H23), C16(H16), C3(H3)
7.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C37(H37A,H37B), C37(H37C,H37D), C29(H29A,H29B), C27(H27A,
 H27B), C28(H28A,H28B), C30(H30A,H30B), C34(H34A,H34B), C35(H35A,H35B),
 C35(H35C,H35D), C32(H32A,H32B), C33(H33A,H33B), C36(H36A,H36B), C31(H31A,H31B),
  C36A(H36C,H36D), C41(H41A,H41B), C40(H40A,H40B), C39(H39A,H39B), C38(H38A,
 H38B), C45(H45A,H45B), C44(H44A,H44B), C43(H43A,H43B), C42(H42A,H42B)
7.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C6(H6), C19(H19), C21(H21), C5(H5), C20(H20), C7(H7)
7.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C12(H12A,H12B,H12C), C24(H24A,H24B,
 H24C), C11(H11A,H11B,H11C), C2(H2A,H2B,H2C), C25(H25A,H25B,H25C), C1(H1A,H1B,
 H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Nd1 Nd 0.07107(2) 0.17557(2) 0.37864(2) 0.01838(7) Uani 1 1 d . . . . .
I2 I 0.19539(2) 0.27682(2) 0.37320(2) 0.02836(8) Uani 1 1 d . . . . .
I1 I -0.02942(2) 0.04920(2) 0.38322(2) 0.02870(8) Uani 1 1 d . . . . .
C13 C -0.02977(18) 0.2850(2) 0.38034(14) 0.0156(8) Uani 1 1 d . . . . .
H13 H -0.062855 0.321372 0.381132 0.019 Uiso 1 1 calc R U . . .
N1 N -0.00293(16) 0.25977(18) 0.42714(13) 0.0198(7) Uani 1 1 d . . . . .
O3 O 0.09420(16) 0.15020(16) 0.27919(12) 0.0321(7) Uani 1 1 d . . . . .
O1 O 0.09479(14) 0.14685(16) 0.47713(11) 0.0251(6) Uani 1 1 d . . . . .
N2 N -0.00887(16) 0.25770(17) 0.33284(13) 0.0187(7) Uani 1 1 d . . . . .
C8 C -0.0883(2) 0.2612(2) 0.50191(17) 0.0252(9) Uani 1 1 d . . . . .
C9 C -0.0279(2) 0.2879(2) 0.47857(16) 0.0210(9) Uani 1 1 d . . . . .
C6 C -0.0752(3) 0.3412(3) 0.57903(19) 0.0406(12) Uani 1 1 d . . . . .
H6 H -0.091585 0.359831 0.613208 0.049 Uiso 1 1 calc R U . . .
C10 C -0.1296(2) 0.2043(3) 0.47264(19) 0.0319(10) Uani 1 1 d . . . . .
H10 H -0.100414 0.183306 0.442877 0.038 Uiso 1 1 calc R U . . .
C14 C -0.0374(2) 0.2861(2) 0.28269(16) 0.0212(9) Uani 1 1 d . . . . .
C19 C -0.1196(2) 0.2806(3) 0.20840(19) 0.0362(11) Uani 1 1 d . . . . .
H19 H -0.157274 0.258340 0.191036 0.043 Uiso 1 1 calc R U . . .
C22 C -0.0082(2) 0.3458(2) 0.25770(17) 0.0241(9) Uani 1 1 d . . . . .
C15 C -0.0937(2) 0.2530(2) 0.25793(17) 0.0276(10) Uani 1 1 d . . . . .
C23 C 0.0524(2) 0.3826(2) 0.28349(19) 0.0326(11) Uani 1 1 d . . . . .
H23 H 0.072156 0.350323 0.312181 0.039 Uiso 1 1 calc R U . . .
C4 C 0.0095(2) 0.3402(2) 0.50645(17) 0.0276(10) Uani 1 1 d . . . . .
C21 C -0.0365(2) 0.3719(2) 0.20847(18) 0.0320(10) Uani 1 1 d . . . . .
H21 H -0.017432 0.412617 0.191540 0.038 Uiso 1 1 calc R U . . .
C16 C -0.1266(2) 0.1878(3) 0.28336(19) 0.0332(11) Uani 1 1 d . . . . .
H16 H -0.104770 0.178451 0.320203 0.040 Uiso 1 1 calc R U . . .
C5 C -0.0159(2) 0.3664(3) 0.55674(18) 0.0356(11) Uani 1 1 d . . . . .
H5 H 0.008341 0.402354 0.575773 0.043 Uiso 1 1 calc R U . . .
C20 C -0.0913(3) 0.3397(3) 0.18426(19) 0.0380(12) Uani 1 1 d . . . . .
H20 H -0.109932 0.358131 0.150795 0.046 Uiso 1 1 calc R U . . .
C3 C 0.0754(3) 0.3691(3) 0.4828(2) 0.0419(13) Uani 1 1 d . . . . .
H3 H 0.087562 0.339439 0.449854 0.050 Uiso 1 1 calc R U . . .
C26 C 0.0423(2) 0.1275(3) 0.51710(18) 0.0329(11) Uani 1 1 d . . . . .
H26A H 0.040182 0.075698 0.521886 0.040 Uiso 1 1 calc R U . . .
H26B H -0.002765 0.144637 0.504824 0.040 Uiso 1 1 calc R U . . .
C7 C -0.1112(2) 0.2890(3) 0.55208(19) 0.0343(11) Uani 1 1 d . . . . .
H7 H -0.152126 0.271784 0.567992 0.041 Uiso 1 1 calc R U . . .
C37 C 0.1080(3) 0.2041(3) 0.23773(19) 0.0391(12) Uani 1 1 d . . . . .
H37A H 0.149877 0.230388 0.247130 0.047 Uiso 0.5 1 calc R U P A 1
H37B H 0.069738 0.237823 0.235252 0.047 Uiso 0.5 1 calc R U P A 1
H37C H 0.087733 0.249588 0.249243 0.047 Uiso 0.5 1 calc R U P B 2
H37D H 0.157553 0.210678 0.233245 0.047 Uiso 0.5 1 calc R U P B 2
C29 C 0.1576(2) 0.1563(3) 0.5078(2) 0.0472(14) Uani 1 1 d . . . . .
H29A H 0.178695 0.202015 0.497968 0.057 Uiso 1 1 calc R U . . .
H29B H 0.190015 0.118175 0.498522 0.057 Uiso 1 1 calc R U . . .
C18 C -0.2032(3) 0.1992(3) 0.2928(2) 0.0521(14) Uani 1 1 d . . . . .
H18A H -0.210173 0.240999 0.316035 0.078 Uiso 1 1 calc R U . . .
H18B H -0.222463 0.157857 0.311430 0.078 Uiso 1 1 calc R U . . .
H18C H -0.225805 0.205988 0.256789 0.078 Uiso 1 1 calc R U . . .
O2 O 0.16348(15) 0.08126(16) 0.37755(12) 0.0304(7) Uani 1 1 d . . . . .
C27 C 0.0637(2) 0.1631(3) 0.57063(19) 0.0377(11) Uani 1 1 d . . . . .
H27A H 0.044053 0.139229 0.603553 0.045 Uiso 1 1 calc R U . . .
H27B H 0.050485 0.213378 0.571016 0.045 Uiso 1 1 calc R U . . .
C17 C -0.1165(3) 0.1235(3) 0.2464(2) 0.0474(13) Uani 1 1 d . . . . .
H17A H -0.138395 0.131567 0.210340 0.071 Uiso 1 1 calc R U . . .
H17B H -0.136812 0.082195 0.264339 0.071 Uiso 1 1 calc R U . . .
H17C H -0.067853 0.115439 0.240851 0.071 Uiso 1 1 calc R U . . .
C28 C 0.1406(3) 0.1545(3) 0.56862(19) 0.0444(13) Uani 1 1 d . . . . .
H28A H 0.163405 0.193385 0.588708 0.053 Uiso 1 1 calc R U . . .
H28B H 0.154534 0.109113 0.585452 0.053 Uiso 1 1 calc R U . . .
C30 C 0.1599(3) 0.0130(3) 0.4044(2) 0.0417(12) Uani 1 1 d . . . . .
H30A H 0.130629 -0.019398 0.382817 0.050 Uiso 1 1 calc R U . . .
H30B H 0.141056 0.017621 0.442467 0.050 Uiso 1 1 calc R U . . .
C12 C -0.1514(3) 0.1450(3) 0.5115(2) 0.0412(12) Uani 1 1 d . . . . .
H12A H -0.111471 0.126194 0.530848 0.062 Uiso 1 1 calc R U . . .
H12B H -0.172905 0.107428 0.489837 0.062 Uiso 1 1 calc R U . . .
H12C H -0.183763 0.163299 0.538940 0.062 Uiso 1 1 calc R U . . .
C24 C 0.1082(3) 0.3993(3) 0.2412(2) 0.0461(13) Uani 1 1 d . . . . .
H24A H 0.119699 0.356461 0.220378 0.069 Uiso 1 1 calc R U . . .
H24B H 0.148539 0.416541 0.260705 0.069 Uiso 1 1 calc R U . . .
H24C H 0.091963 0.435449 0.215273 0.069 Uiso 1 1 calc R U . . .
C34 C 0.0907(4) 0.0823(3) 0.2515(2) 0.0554(15) Uani 1 1 d . . . . .
H34A H 0.051983 0.054444 0.265795 0.066 Uiso 1 1 calc R U . . .
H34B H 0.133062 0.055327 0.257561 0.066 Uiso 1 1 calc R U . . .
C11 C -0.1925(3) 0.2359(3) 0.4445(2) 0.0512(14) Uani 1 1 d . . . . .
H11A H -0.221763 0.257422 0.472779 0.077 Uiso 1 1 calc R U . . .
H11B H -0.217509 0.198641 0.425136 0.077 Uiso 1 1 calc R U . . .
H11C H -0.178335 0.271898 0.417637 0.077 Uiso 1 1 calc R U . . .
C35 C 0.0813(3) 0.0985(3) 0.1900(2) 0.0550(15) Uani 1 1 d . U . . .
H35A H 0.100275 0.060265 0.166712 0.066 Uiso 0.5 1 calc R U P C 1
H35B H 0.032514 0.104162 0.180938 0.066 Uiso 0.5 1 calc R U P C 1
H35C H 0.038482 0.077773 0.175847 0.066 Uiso 0.5 1 calc R U P D 2
H35D H 0.119672 0.079959 0.167816 0.066 Uiso 0.5 1 calc R U P D 2
C2 C 0.1334(3) 0.3647(3) 0.5232(2) 0.0529(15) Uani 1 1 d . . . . .
H2A H 0.123743 0.394656 0.555536 0.079 Uiso 1 1 calc R U . . .
H2B H 0.175109 0.380853 0.505073 0.079 Uiso 1 1 calc R U . . .
H2C H 0.139049 0.315832 0.535488 0.079 Uiso 1 1 calc R U . . .
C32 C 0.2610(4) 0.0170(4) 0.3531(3) 0.081(2) Uani 1 1 d . . . . .
H32A H 0.311067 0.020245 0.355006 0.098 Uiso 1 1 calc R U . . .
H32B H 0.247924 -0.011235 0.320163 0.098 Uiso 1 1 calc R U . . .
C33 C 0.2297(3) 0.0875(3) 0.3515(3) 0.0499(15) Uani 1 1 d . . . . .
H33A H 0.258084 0.121813 0.371994 0.060 Uiso 1 1 calc R U . . .
H33B H 0.224866 0.103751 0.312538 0.060 Uiso 1 1 calc R U . . .
C25 C 0.0306(3) 0.4501(3) 0.3128(2) 0.0553(15) Uani 1 1 d . . . . .
H25A H 0.013681 0.483781 0.285181 0.083 Uiso 1 1 calc R U . . .
H25B H 0.069608 0.470463 0.332358 0.083 Uiso 1 1 calc R U . . .
H25C H -0.005390 0.439348 0.339608 0.083 Uiso 1 1 calc R U . . .
C36 C 0.1169(6) 0.1626(7) 0.1809(4) 0.043(2) Uani 0.5 1 d . U P E 1
H36A H 0.097027 0.189210 0.149434 0.052 Uiso 0.5 1 calc R U P E 1
H36B H 0.165490 0.153484 0.172996 0.052 Uiso 0.5 1 calc R U P E 1
C31 C 0.2316(3) -0.0142(3) 0.4066(3) 0.0584(17) Uani 1 1 d . . . . .
H31A H 0.232866 -0.066362 0.406001 0.070 Uiso 1 1 calc R U . . .
H31B H 0.255901 0.003148 0.439914 0.070 Uiso 1 1 calc R U . . .
C1 C 0.0678(3) 0.4439(4) 0.4625(3) 0.088(3) Uani 1 1 d . . . . .
H1A H 0.028592 0.447118 0.437577 0.133 Uiso 1 1 calc R U . . .
H1B H 0.108953 0.457945 0.442444 0.133 Uiso 1 1 calc R U . . .
H1C H 0.061022 0.475284 0.494474 0.133 Uiso 1 1 calc R U . . .
C36A C 0.0788(8) 0.1810(7) 0.1872(5) 0.051(3) Uani 0.5 1 d . . P E 2
H36C H 0.105107 0.198549 0.154992 0.062 Uiso 0.5 1 calc R U P E 2
H36D H 0.031366 0.197712 0.183909 0.062 Uiso 0.5 1 calc R U P E 2
O4 O -0.2315(12) 0.4937(11) 0.3157(11) 0.233(9) Uani 0.5 1 d D U P F -1
C41 C -0.2530(12) 0.5160(12) 0.3745(11) 0.196(7) Uani 0.5 1 d D U P F -1
H41A H -0.240368 0.566025 0.380146 0.236 Uiso 0.5 1 calc R U P F -1
H41B H -0.302988 0.512577 0.377498 0.236 Uiso 0.5 1 calc R U P F -1
C40 C -0.2212(10) 0.4723(9) 0.4207(9) 0.188(6) Uani 0.5 1 d D U P F -1
H40A H -0.252806 0.435450 0.434117 0.226 Uiso 0.5 1 calc R U P F -1
H40B H -0.207170 0.502154 0.452477 0.226 Uiso 0.5 1 calc R U P F -1
C39 C -0.1594(9) 0.4397(9) 0.3913(11) 0.188(6) Uani 0.5 1 d D U P F -1
H39A H -0.119930 0.471971 0.391939 0.225 Uiso 0.5 1 calc R U P F -1
H39B H -0.146422 0.394153 0.408351 0.225 Uiso 0.5 1 calc R U P F -1
C38 C -0.1865(11) 0.4299(8) 0.3329(10) 0.192(6) Uani 0.5 1 d D U P F -1
H38A H -0.213696 0.386089 0.331125 0.231 Uiso 0.5 1 calc R U P F -1
H38B H -0.148147 0.425301 0.306560 0.231 Uiso 0.5 1 calc R U P F -1
O5 O 0.2434(6) -0.0274(5) 0.1633(3) 0.063(3) Uani 0.5 1 d D U P G -1
C45 C 0.2360(5) 0.0010(5) 0.1058(4) 0.033(2) Uani 0.5 1 d D U P G -1
H45A H 0.279974 0.001289 0.085815 0.040 Uiso 0.5 1 calc R U P G -1
H45B H 0.216917 0.049261 0.106091 0.040 Uiso 0.5 1 calc R U P G -1
C44 C 0.1861(5) -0.0522(5) 0.0800(4) 0.0348(19) Uani 0.5 1 d D U P G -1
H44A H 0.156849 -0.028860 0.051959 0.042 Uiso 0.5 1 calc R U P G -1
H44B H 0.210967 -0.091185 0.061747 0.042 Uiso 0.5 1 calc R U P G -1
C43 C 0.1455(5) -0.0785(6) 0.1263(4) 0.048(2) Uani 0.5 1 d D U P G -1
H43A H 0.122262 -0.123001 0.116335 0.058 Uiso 0.5 1 calc R U P G -1
H43B H 0.111091 -0.043412 0.137980 0.058 Uiso 0.5 1 calc R U P G -1
C42 C 0.1965(7) -0.0901(8) 0.1708(5) 0.064(3) Uani 0.5 1 d D U P G -1
H42A H 0.220966 -0.135151 0.165319 0.077 Uiso 0.5 1 calc R U P G -1
H42B H 0.175102 -0.090011 0.208092 0.077 Uiso 0.5 1 calc R U P G -1


_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
Nd1 I2 3.1156(3) . ?
Nd1 I1 3.1116(3) . ?
Nd1 N1 2.457(3) . ?
Nd1 O3 2.479(3) . ?
Nd1 O1 2.472(3) . ?
Nd1 N2 2.474(3) . ?
Nd1 O2 2.553(3) . ?
C13 H13 0.9500 . ?
C13 N1 1.331(5) . ?
C13 N2 1.319(5) . ?
N1 C9 1.432(5) . ?
O3 C37 1.454(5) . ?
O3 C34 1.452(6) . ?
O1 C26 1.458(5) . ?
O1 C29 1.451(5) . ?
N2 C14 1.435(5) . ?
C8 C9 1.409(6) . ?
C8 C10 1.524(6) . ?
C8 C7 1.391(6) . ?
C9 C4 1.405(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.370(7) . ?
C6 C7 1.381(7) . ?
C10 H10 1.0000 . ?
C10 C12 1.525(6) . ?
C10 C11 1.533(7) . ?
C14 C22 1.406(6) . ?
C14 C15 1.407(6) . ?
C19 H19 0.9500 . ?
C19 C15 1.396(6) . ?
C19 C20 1.381(7) . ?
C22 C23 1.515(6) . ?
C22 C21 1.398(6) . ?
C15 C16 1.523(6) . ?
C23 H23 1.0000 . ?
C23 C24 1.529(6) . ?
C23 C25 1.523(7) . ?
C4 C5 1.399(6) . ?
C4 C3 1.519(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.371(7) . ?
C16 H16 1.0000 . ?
C16 C18 1.541(7) . ?
C16 C17 1.522(7) . ?
C5 H5 0.9500 . ?
C20 H20 0.9500 . ?
C3 H3 1.0000 . ?
C3 C2 1.501(7) . ?
C3 C1 1.509(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(7) . ?
C7 H7 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C36 1.587(11) . ?
C37 C36A 1.412(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.500(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O2 C30 1.449(5) . ?
O2 C33 1.451(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.523(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.504(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.520(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36 1.421(14) . ?
C35 C36A 1.566(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.473(8) . ?
C32 C31 1.528(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
O4 C41 1.534(15) . ?
O4 C38 1.556(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.520(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.536(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.513(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O5 C45 1.490(10) . ?
O5 C42 1.518(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.540(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.459(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.482(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

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 Nd1 I2 167.658(10) . . ?
N1 Nd1 I2 94.86(8) . . ?
N1 Nd1 I1 96.17(8) . . ?
N1 Nd1 O3 133.81(10) . . ?
N1 Nd1 O1 78.57(10) . . ?
N1 Nd1 N2 54.78(11) . . ?
N1 Nd1 O2 152.12(10) . . ?
O3 Nd1 I2 86.27(8) . . ?
O3 Nd1 I1 90.07(8) . . ?
O3 Nd1 O2 73.91(10) . . ?
O1 Nd1 I2 91.58(7) . . ?
O1 Nd1 I1 85.21(7) . . ?
O1 Nd1 O3 147.61(10) . . ?
O1 Nd1 N2 133.22(10) . . ?
O1 Nd1 O2 73.77(9) . . ?
N2 Nd1 I2 95.33(7) . . ?
N2 Nd1 I1 95.55(7) . . ?
N2 Nd1 O3 79.10(10) . . ?
N2 Nd1 O2 153.01(10) . . ?
O2 Nd1 I2 82.63(7) . . ?
O2 Nd1 I1 85.03(7) . . ?
N1 C13 H13 121.1 . . ?
N2 C13 H13 121.1 . . ?
N2 C13 N1 117.7(3) . . ?
C13 N1 Nd1 94.0(2) . . ?
C13 N1 C9 117.3(3) . . ?
C9 N1 Nd1 148.7(3) . . ?
C37 O3 Nd1 123.9(3) . . ?
C34 O3 Nd1 127.3(3) . . ?
C34 O3 C37 108.6(4) . . ?
C26 O1 Nd1 123.5(2) . . ?
C29 O1 Nd1 128.3(3) . . ?
C29 O1 C26 107.6(3) . . ?
C13 N2 Nd1 93.5(2) . . ?
C13 N2 C14 117.1(3) . . ?
C14 N2 Nd1 149.3(3) . . ?
C9 C8 C10 121.5(4) . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 C10 119.7(4) . . ?
C8 C9 N1 119.9(4) . . ?
C4 C9 N1 119.6(4) . . ?
C4 C9 C8 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(4) . . ?
C7 C6 H6 119.8 . . ?
C8 C10 H10 107.8 . . ?
C8 C10 C12 113.0(4) . . ?
C8 C10 C11 111.0(4) . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 109.4(4) . . ?
C11 C10 H10 107.8 . . ?
C22 C14 N2 120.0(4) . . ?
C22 C14 C15 120.2(4) . . ?
C15 C14 N2 119.7(4) . . ?
C15 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C20 C19 C15 121.0(4) . . ?
C14 C22 C23 121.3(4) . . ?
C21 C22 C14 118.9(4) . . ?
C21 C22 C23 119.8(4) . . ?
C14 C15 C16 121.9(4) . . ?
C19 C15 C14 118.7(4) . . ?
C19 C15 C16 119.4(4) . . ?
C22 C23 H23 107.8 . . ?
C22 C23 C24 112.9(4) . . ?
C22 C23 C25 110.7(4) . . ?
C24 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C25 C23 C24 109.6(4) . . ?
C9 C4 C3 121.6(4) . . ?
C5 C4 C9 118.4(4) . . ?
C5 C4 C3 120.0(4) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C15 C16 H16 108.5 . . ?
C15 C16 C18 111.2(4) . . ?
C18 C16 H16 108.5 . . ?
C17 C16 C15 111.2(4) . . ?
C17 C16 H16 108.5 . . ?
C17 C16 C18 109.0(4) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C4 C3 H3 107.3 . . ?
C2 C3 C4 112.8(4) . . ?
C2 C3 H3 107.3 . . ?
C2 C3 C1 109.6(5) . . ?
C1 C3 C4 112.1(5) . . ?
C1 C3 H3 107.3 . . ?
O1 C26 H26A 110.9 . . ?
O1 C26 H26B 110.9 . . ?
O1 C26 C27 104.4(4) . . ?
H26A C26 H26B 108.9 . . ?
C27 C26 H26A 110.9 . . ?
C27 C26 H26B 110.9 . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
O3 C37 H37A 110.7 . . ?
O3 C37 H37B 110.7 . . ?
O3 C37 H37C 110.3 . . ?
O3 C37 H37D 110.3 . . ?
O3 C37 C36 105.1(6) . . ?
H37A C37 H37B 108.8 . . ?
H37C C37 H37D 108.6 . . ?
C36 C37 H37A 110.7 . . ?
C36 C37 H37B 110.7 . . ?
C36A C37 O3 107.0(6) . . ?
C36A C37 H37C 110.3 . . ?
C36A C37 H37D 110.3 . . ?
O1 C29 H29A 110.2 . . ?
O1 C29 H29B 110.2 . . ?
O1 C29 C28 107.5(4) . . ?
H29A C29 H29B 108.5 . . ?
C28 C29 H29A 110.2 . . ?
C28 C29 H29B 110.2 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C30 O2 Nd1 126.0(3) . . ?
C30 O2 C33 108.0(3) . . ?
C33 O2 Nd1 126.0(3) . . ?
C26 C27 H27A 111.4 . . ?
C26 C27 H27B 111.4 . . ?
C26 C27 C28 101.7(4) . . ?
H27A C27 H27B 109.3 . . ?
C28 C27 H27A 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C29 C28 C27 104.5(4) . . ?
C29 C28 H28A 110.8 . . ?
C29 C28 H28B 110.8 . . ?
C27 C28 H28A 110.8 . . ?
C27 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
O2 C30 H30A 110.5 . . ?
O2 C30 H30B 110.5 . . ?
O2 C30 C31 106.1(4) . . ?
H30A C30 H30B 108.7 . . ?
C31 C30 H30A 110.5 . . ?
C31 C30 H30B 110.5 . . ?
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 . . ?
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 . . ?
O3 C34 H34A 110.6 . . ?
O3 C34 H34B 110.6 . . ?
O3 C34 C35 105.8(4) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
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 . . ?
C34 C35 H35A 110.7 . . ?
C34 C35 H35B 110.7 . . ?
C34 C35 H35C 110.9 . . ?
C34 C35 H35D 110.9 . . ?
C34 C35 C36A 104.3(6) . . ?
H35A C35 H35B 108.8 . . ?
H35C C35 H35D 108.9 . . ?
C36 C35 C34 105.2(6) . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
C36A C35 H35C 110.9 . . ?
C36A C35 H35D 110.9 . . ?
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 . . ?
H32A C32 H32B 109.2 . . ?
C33 C32 H32A 111.3 . . ?
C33 C32 H32B 111.3 . . ?
C33 C32 C31 102.5(5) . . ?
C31 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
O2 C33 C32 106.9(4) . . ?
O2 C33 H33A 110.3 . . ?
O2 C33 H33B 110.3 . . ?
C32 C33 H33A 110.3 . . ?
C32 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
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 . . ?
C37 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
C35 C36 C37 103.8(7) . . ?
C35 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C30 C31 C32 101.1(5) . . ?
C30 C31 H31A 111.5 . . ?
C30 C31 H31B 111.5 . . ?
C32 C31 H31A 111.5 . . ?
C32 C31 H31B 111.5 . . ?
H31A C31 H31B 109.4 . . ?
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 . . ?
C37 C36A C35 105.2(8) . . ?
C37 C36A H36C 110.7 . . ?
C37 C36A H36D 110.7 . . ?
C35 C36A H36C 110.7 . . ?
C35 C36A H36D 110.7 . . ?
H36C C36A H36D 108.8 . . ?
C41 O4 C38 97.3(16) . . ?
O4 C41 H41A 108.7 . . ?
O4 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C40 C41 O4 114.0(14) . . ?
C40 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
C41 C40 H40A 111.3 . . ?
C41 C40 H40B 111.3 . . ?
C41 C40 C39 102.2(11) . . ?
H40A C40 H40B 109.2 . . ?
C39 C40 H40A 111.3 . . ?
C39 C40 H40B 111.3 . . ?
C40 C39 H39A 111.5 . . ?
C40 C39 H39B 111.5 . . ?
H39A C39 H39B 109.3 . . ?
C38 C39 C40 101.3(11) . . ?
C38 C39 H39A 111.5 . . ?
C38 C39 H39B 111.5 . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
C39 C38 O4 110.6(14) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C45 O5 C42 109.5(8) . . ?
O5 C45 H45A 111.5 . . ?
O5 C45 H45B 111.5 . . ?
O5 C45 C44 101.4(7) . . ?
H45A C45 H45B 109.3 . . ?
C44 C45 H45A 111.5 . . ?
C44 C45 H45B 111.5 . . ?
C45 C44 H44A 110.6 . . ?
C45 C44 H44B 110.6 . . ?
H44A C44 H44B 108.8 . . ?
C43 C44 C45 105.5(7) . . ?
C43 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
C44 C43 H43A 111.1 . . ?
C44 C43 H43B 111.1 . . ?
C44 C43 C42 103.2(8) . . ?
H43A C43 H43B 109.1 . . ?
C42 C43 H43A 111.1 . . ?
C42 C43 H43B 111.1 . . ?
O5 C42 H42A 111.3 . . ?
O5 C42 H42B 111.3 . . ?
C43 C42 O5 102.2(8) . . ?
C43 C42 H42A 111.3 . . ?
C43 C42 H42B 111.3 . . ?
H42A C42 H42B 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 N1 C9 C8 -93.7(6) . . . . ?
Nd1 N1 C9 C4 84.0(6) . . . . ?
Nd1 O3 C37 C36 -178.2(5) . . . . ?
Nd1 O3 C37 C36A -144.9(7) . . . . ?
Nd1 O3 C34 C35 157.9(3) . . . . ?
Nd1 O1 C26 C27 -141.3(3) . . . . ?
Nd1 O1 C29 C28 161.2(3) . . . . ?
Nd1 N2 C14 C22 -90.8(6) . . . . ?
Nd1 N2 C14 C15 87.6(6) . . . . ?
Nd1 O2 C30 C31 -163.9(3) . . . . ?
Nd1 O2 C33 C32 -170.6(4) . . . . ?
C13 N1 C9 C8 82.6(5) . . . . ?
C13 N1 C9 C4 -99.7(4) . . . . ?
C13 N2 C14 C22 86.5(5) . . . . ?
C13 N2 C14 C15 -95.2(5) . . . . ?
N1 C13 N2 Nd1 -0.4(3) . . . . ?
N1 C13 N2 C14 -179.0(3) . . . . ?
N1 C9 C4 C5 -179.7(4) . . . . ?
N1 C9 C4 C3 1.3(6) . . . . ?
O3 C37 C36 C35 23.2(9) . . . . ?
O3 C37 C36A C35 -29.5(10) . . . . ?
O3 C34 C35 C36 32.5(8) . . . . ?
O3 C34 C35 C36A -0.9(9) . . . . ?
O1 C26 C27 C28 -37.8(5) . . . . ?
O1 C29 C28 C27 -14.6(6) . . . . ?
N2 C13 N1 Nd1 0.4(3) . . . . ?
N2 C13 N1 C9 -177.7(3) . . . . ?
N2 C14 C22 C23 -1.7(6) . . . . ?
N2 C14 C22 C21 179.2(4) . . . . ?
N2 C14 C15 C19 -178.4(4) . . . . ?
N2 C14 C15 C16 1.1(6) . . . . ?
C8 C9 C4 C5 -2.0(6) . . . . ?
C8 C9 C4 C3 178.9(4) . . . . ?
C9 C8 C10 C12 133.8(4) . . . . ?
C9 C8 C10 C11 -103.0(5) . . . . ?
C9 C8 C7 C6 -0.7(7) . . . . ?
C9 C4 C5 C6 1.0(7) . . . . ?
C9 C4 C3 C2 -126.2(5) . . . . ?
C9 C4 C3 C1 109.5(6) . . . . ?
C10 C8 C9 N1 -2.2(6) . . . . ?
C10 C8 C9 C4 -179.8(4) . . . . ?
C10 C8 C7 C6 -179.1(4) . . . . ?
C14 C22 C23 C24 133.6(4) . . . . ?
C14 C22 C23 C25 -103.1(5) . . . . ?
C14 C22 C21 C20 -0.8(7) . . . . ?
C14 C15 C16 C18 125.2(5) . . . . ?
C14 C15 C16 C17 -113.2(5) . . . . ?
C19 C15 C16 C18 -55.3(6) . . . . ?
C19 C15 C16 C17 66.4(6) . . . . ?
C22 C14 C15 C19 -0.1(6) . . . . ?
C22 C14 C15 C16 179.5(4) . . . . ?
C22 C21 C20 C19 0.0(8) . . . . ?
C15 C14 C22 C23 180.0(4) . . . . ?
C15 C14 C22 C21 0.8(6) . . . . ?
C15 C19 C20 C21 0.8(8) . . . . ?
C23 C22 C21 C20 -180.0(4) . . . . ?
C21 C22 C23 C24 -47.3(6) . . . . ?
C21 C22 C23 C25 76.0(5) . . . . ?
C5 C6 C7 C8 -0.2(8) . . . . ?
C5 C4 C3 C2 54.7(7) . . . . ?
C5 C4 C3 C1 -69.6(6) . . . . ?
C20 C19 C15 C14 -0.7(7) . . . . ?
C20 C19 C15 C16 179.7(5) . . . . ?
C3 C4 C5 C6 -179.9(5) . . . . ?
C26 O1 C29 C28 -9.5(6) . . . . ?
C26 C27 C28 C29 31.7(6) . . . . ?
C7 C8 C9 N1 179.5(4) . . . . ?
C7 C8 C9 C4 1.9(6) . . . . ?
C7 C8 C10 C12 -48.0(6) . . . . ?
C7 C8 C10 C11 75.3(5) . . . . ?
C7 C6 C5 C4 0.1(8) . . . . ?
C37 O3 C34 C35 -17.0(6) . . . . ?
C29 O1 C26 C27 30.0(5) . . . . ?
O2 C30 C31 C32 -32.7(6) . . . . ?
C30 O2 C33 C32 11.2(7) . . . . ?
C34 O3 C37 C36 -3.0(7) . . . . ?
C34 O3 C37 C36A 30.2(8) . . . . ?
C34 C35 C36 C37 -33.2(9) . . . . ?
C34 C35 C36A C37 18.7(11) . . . . ?
C33 O2 C30 C31 14.2(6) . . . . ?
C33 C32 C31 C30 38.7(7) . . . . ?
C31 C32 C33 O2 -31.4(7) . . . . ?
O4 C41 C40 C39 20(3) . . . . ?
C41 O4 C38 C39 -26(2) . . . . ?
C41 C40 C39 C38 -33.9(18) . . . . ?
C40 C39 C38 O4 39(2) . . . . ?
C38 O4 C41 C40 3(3) . . . . ?
O5 C45 C44 C43 28.4(12) . . . . ?
C45 O5 C42 C43 -21.3(13) . . . . ?
C45 C44 C43 C42 -43.0(12) . . . . ?
C44 C43 C42 O5 38.9(12) . . . . ?
C42 O5 C45 C44 -3.8(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2082910'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook university
Australia
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H31 F4 I2 N2 O3 Sm'
_chemical_formula_sum            'C25 H31 F4 I2 N2 O3 Sm'
_chemical_formula_weight         887.67
_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'
F F 0.0171 0.0103 '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'
Sm Sm -0.1638 3.4418 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6230(19)
_cell_length_b                   23.486(5)
_cell_length_c                   12.883(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.89(3)
_cell_angle_gamma                90
_cell_volume                     2907.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    4.197
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33855
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.734
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4700
_reflns_number_total             4978
_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       '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    'SIR2004  (Burla et al.,  2007)'
_refine_diff_density_max         0.606
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+10.0272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H21A(0.031) H21B(0.031) H12(0.029) H18A(0.035) H18B(0.035)
 H16A(0.035) H16B(0.035) H14A(0.03) H14B(0.03) H17A(0.028) H17B(0.028)
 H11(0.031) H19A(0.046) H19B(0.046) H10(0.028) H15A(0.035) H15B(0.035)
 H20A(0.044) H20B(0.044) H22A(0.037) H22B(0.037) H3(0.034) H25A(0.03)
 H25B(0.03) H4(0.03) H2(0.035) H24A(0.046) H24B(0.046) H23A(0.052) H23B(0.052)
 Fixed X: H21A(0.356277) H21B(0.25631) H12(1.084779) H18A(0.314368)
 H18B(0.459633) H16A(0.347152) H16B(0.375843) H14A(0.722834) H14B(0.588236)
 H17A(0.377106) H17B(0.483915) H11(1.243901) H19A(0.243236) H19B(0.381404)
 H10(1.251834) H15A(0.611579) H15B(0.540498) H20A(0.248802) H20B(0.140784)
 H22A(0.513941) H22B(0.673627) H3(0.977643) H25A(0.749124) H25B(0.584709)
 H4(0.8032) H2(1.101356) H24A(0.622627) H24B(0.749936) H23A(0.457751)
 H23B(0.568639)
 Fixed Y: H21A(0.63173) H21B(0.622557) H12(0.664212) H18A(0.705845)
 H18B(0.737809) H16A(0.657143) H16B(0.597304) H14A(0.672011) H14B(0.711474)
 H17A(0.600706) H17B(0.558988) H11(0.589239) H19A(0.777921) H19B(0.772402)
 H10(0.517299) H15A(0.618056) H15B(0.679209) H20A(0.713103) H20B(0.701154)
 H22A(0.712476) H22B(0.720572) H3(0.568398) H25A(0.57876) H25B(0.567186)
 H4(0.511417) H2(0.632105) H24A(0.604815) H24B(0.643952) H23A(0.663978)
 H23B(0.709345)
 Fixed Z: H21A(0.891194) H21B(0.788745) H12(1.131983) H18A(0.647628)
 H18B(0.676161) H16A(0.438479) H16B(0.381862) H14A(0.495968) H14B(0.509873)
 H17A(0.582973) H17B(0.527909) H11(1.155929) H19A(0.755604) H19B(0.831264)
 H10(1.030563) H15A(0.367906) H15B(0.343676) H20A(0.92595) H20B(0.828745)
 H22A(0.949266) H22B(0.99042) H3(0.272227) H25A(1.011124) H25B(1.015909)
 H4(0.338421) H2(0.381126) H24A(1.178193) H24B(1.143067) H23A(1.095975)
 H23B(1.144884)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Sm1 Sm 0.66910(2) 0.62436(2) 0.75659(2) 0.01458(7) Uani 1 1 d . . . . .
I2 I 0.51891(3) 0.51105(2) 0.78018(2) 0.02187(8) Uani 1 1 d . . . . .
I1 I 0.77417(3) 0.74682(2) 0.74466(2) 0.02756(9) Uani 1 1 d . . . . .
F4 F 0.9154(3) 0.68061(11) 0.97829(19) 0.0286(6) Uani 1 1 d . . . . .
F3 F 1.1002(3) 0.50653(10) 0.86539(19) 0.0263(6) Uani 1 1 d . . . . .
O2 O 0.4319(3) 0.66633(12) 0.7618(2) 0.0209(6) Uani 1 1 d . . . . .
O1 O 0.5739(3) 0.63369(12) 0.5787(2) 0.0210(6) Uani 1 1 d . . . . .
F2 F 0.7260(3) 0.50922(11) 0.5240(2) 0.0295(6) Uani 1 1 d . . . . .
F1 F 1.0717(3) 0.64982(13) 0.5739(2) 0.0366(7) Uani 1 1 d . . . . .
O3 O 0.6299(3) 0.63989(12) 0.9384(2) 0.0212(6) Uani 1 1 d . . . . .
N2 N 0.9050(3) 0.59632(14) 0.8295(3) 0.0182(7) Uani 1 1 d . . . . .
N1 N 0.8556(4) 0.58541(15) 0.6576(3) 0.0192(7) Uani 1 1 d . . . . .
C8 C 0.9998(4) 0.59368(17) 0.9158(3) 0.0179(8) Uani 1 1 d . . . . .
C7 C 0.9495(5) 0.58421(17) 0.7359(3) 0.0181(8) Uani 1 1 d . . . . .
C13 C 1.0016(4) 0.63558(17) 0.9928(3) 0.0195(8) Uani 1 1 d . . . . .
C21 C 0.3190(5) 0.64988(19) 0.8262(4) 0.0258(9) Uani 1 1 d . . . . .
H21A H 0.356277 0.631730 0.891194 0.031 Uiso 1 1 calc R U . . .
H21B H 0.256310 0.622557 0.788745 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8967(4) 0.57962(18) 0.5551(3) 0.0205(9) Uani 1 1 d . . . . .
C12 C 1.0890(5) 0.63479(19) 1.0816(3) 0.0240(9) Uani 1 1 d . . . . .
H12 H 1.084779 0.664212 1.131983 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3817(5) 0.71643(19) 0.7050(4) 0.0289(10) Uani 1 1 d . . . . .
H18A H 0.314368 0.705845 0.647628 0.035 Uiso 1 1 calc R U . . .
H18B H 0.459633 0.737809 0.676161 0.035 Uiso 1 1 calc R U . . .
C9 C 1.0956(4) 0.54957(17) 0.9357(3) 0.0194(8) Uani 1 1 d . . . . .
C16 C 0.4153(5) 0.6260(2) 0.4313(3) 0.0290(10) Uani 1 1 d . . . . .
H16A H 0.347152 0.657143 0.438479 0.035 Uiso 1 1 calc R U . . .
H16B H 0.375843 0.597304 0.381862 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6201(5) 0.67207(19) 0.4976(3) 0.0248(9) Uani 1 1 d . . . . .
H14A H 0.722834 0.672011 0.495968 0.030 Uiso 1 1 calc R U . . .
H14B H 0.588236 0.711474 0.509873 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4558(5) 0.59920(19) 0.5364(3) 0.0235(9) Uani 1 1 d . . . . .
H17A H 0.377106 0.600706 0.582973 0.028 Uiso 1 1 calc R U . . .
H17B H 0.483915 0.558988 0.527909 0.028 Uiso 1 1 calc R U . . .
C11 C 1.1827(5) 0.59038(19) 1.0958(3) 0.0260(9) Uani 1 1 d . . . . .
H11 H 1.243901 0.589239 1.155929 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3121(5) 0.7510(2) 0.7874(5) 0.0385(13) Uani 1 1 d . . . . .
H19A H 0.243236 0.777921 0.755604 0.046 Uiso 1 1 calc R U . . .
H19B H 0.381404 0.772402 0.831264 0.046 Uiso 1 1 calc R U . . .
C10 C 1.1869(5) 0.54762(18) 1.0220(3) 0.0234(9) Uani 1 1 d . . . . .
H10 H 1.251834 0.517299 1.030563 0.028 Uiso 1 1 calc R U . . .
C15 C 0.5543(5) 0.6488(2) 0.3964(3) 0.0294(10) Uani 1 1 d . . . . .
H15A H 0.611579 0.618056 0.367906 0.035 Uiso 1 1 calc R U . . .
H15B H 0.540498 0.679209 0.343676 0.035 Uiso 1 1 calc R U . . .
C5 C 0.8269(4) 0.54223(18) 0.4860(3) 0.0205(9) Uani 1 1 d . . . . .
C20 C 0.2405(5) 0.7045(2) 0.8507(4) 0.0365(12) Uani 1 1 d . . . . .
H20A H 0.248802 0.713103 0.925950 0.044 Uiso 1 1 calc R U . . .
H20B H 0.140784 0.701154 0.828745 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5935(5) 0.6941(2) 0.9877(4) 0.0310(11) Uani 1 1 d . . . . .
H22A H 0.513941 0.712476 0.949266 0.037 Uiso 1 1 calc R U . . .
H22B H 0.673627 0.720572 0.990420 0.037 Uiso 1 1 calc R U . . .
C3 C 0.9573(5) 0.5711(2) 0.3434(3) 0.0286(10) Uani 1 1 d . . . . .
H3 H 0.977643 0.568398 0.272227 0.034 Uiso 1 1 calc R U . . .
C25 C 0.6576(5) 0.59699(18) 1.0193(3) 0.0248(9) Uani 1 1 d . . . . .
H25A H 0.749124 0.578760 1.011124 0.030 Uiso 1 1 calc R U . . .
H25B H 0.584709 0.567186 1.015909 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8541(5) 0.53737(19) 0.3822(3) 0.0247(9) Uani 1 1 d . . . . .
H4 H 0.803200 0.511417 0.338421 0.030 Uiso 1 1 calc R U . . .
C1 C 1.0000(5) 0.6118(2) 0.5112(3) 0.0250(9) Uani 1 1 d . . . . .
C2 C 1.0308(5) 0.6087(2) 0.4076(4) 0.0296(10) Uani 1 1 d . . . . .
H2 H 1.101356 0.632105 0.381126 0.035 Uiso 1 1 calc R U . . .
C24 C 0.6563(6) 0.6292(2) 1.1220(4) 0.0380(13) Uani 1 1 d . . . . .
H24A H 0.622627 0.604815 1.178193 0.046 Uiso 1 1 calc R U . . .
H24B H 0.749936 0.643952 1.143067 0.046 Uiso 1 1 calc R U . . .
C23 C 0.5554(6) 0.6772(3) 1.0956(4) 0.0435(13) Uani 1 1 d . . . . .
H23A H 0.457751 0.663978 1.095975 0.052 Uiso 1 1 calc R U . . .
H23B H 0.568639 0.709345 1.144884 0.052 Uiso 1 1 calc R U . . .
H7 H 1.030(5) 0.575(2) 0.725(4) 0.018(12) Uiso 1 1 d . . . . .


_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
Sm1 I2 3.0508(6) . ?
Sm1 I1 3.0550(6) . ?
Sm1 O2 2.490(3) . ?
Sm1 O1 2.435(3) . ?
Sm1 O3 2.419(3) . ?
Sm1 N2 2.501(3) . ?
Sm1 N1 2.432(3) . ?
F4 C13 1.351(5) . ?
F3 C9 1.359(5) . ?
O2 C21 1.452(5) . ?
O2 C18 1.455(5) . ?
O1 C14 1.466(5) . ?
O1 C17 1.477(5) . ?
F2 C5 1.353(5) . ?
F1 C1 1.368(5) . ?
O3 C22 1.472(5) . ?
O3 C25 1.464(5) . ?
N2 C8 1.404(5) . ?
N2 C7 1.330(5) . ?
N1 C7 1.321(5) . ?
N1 C6 1.404(5) . ?
C8 C13 1.397(6) . ?
C8 C9 1.402(6) . ?
C7 H7 0.83(5) . ?
C13 C12 1.386(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.529(6) . ?
C6 C5 1.398(6) . ?
C6 C1 1.391(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.518(7) . ?
C9 C10 1.383(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.526(6) . ?
C16 C15 1.529(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.522(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C10 1.385(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.545(7) . ?
C10 H10 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C5 C4 1.380(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.508(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(7) . ?
C3 C2 1.380(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.525(6) . ?
C4 H4 0.9500 . ?
C1 C2 1.384(6) . ?
C2 H2 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.517(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

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
I2 Sm1 I1 170.348(11) . . ?
O2 Sm1 I2 84.44(7) . . ?
O2 Sm1 I1 86.26(7) . . ?
O2 Sm1 N2 155.52(10) . . ?
O1 Sm1 I2 90.83(7) . . ?
O1 Sm1 I1 88.72(7) . . ?
O1 Sm1 O2 71.79(10) . . ?
O1 Sm1 N2 131.96(11) . . ?
O3 Sm1 I2 86.41(7) . . ?
O3 Sm1 I1 88.56(7) . . ?
O3 Sm1 O2 74.14(10) . . ?
O3 Sm1 O1 145.93(10) . . ?
O3 Sm1 N2 81.89(11) . . ?
O3 Sm1 N1 136.03(11) . . ?
N2 Sm1 I2 99.12(8) . . ?
N2 Sm1 I1 88.30(8) . . ?
N1 Sm1 I2 95.16(8) . . ?
N1 Sm1 I1 94.18(8) . . ?
N1 Sm1 O2 149.82(10) . . ?
N1 Sm1 O1 78.05(11) . . ?
N1 Sm1 N2 54.41(11) . . ?
C21 O2 Sm1 128.5(2) . . ?
C21 O2 C18 105.3(3) . . ?
C18 O2 Sm1 126.0(2) . . ?
C14 O1 Sm1 127.8(2) . . ?
C14 O1 C17 109.2(3) . . ?
C17 O1 Sm1 123.0(2) . . ?
C22 O3 Sm1 126.9(3) . . ?
C25 O3 Sm1 123.6(2) . . ?
C25 O3 C22 109.1(3) . . ?
C8 N2 Sm1 148.3(3) . . ?
C7 N2 Sm1 92.5(2) . . ?
C7 N2 C8 118.8(4) . . ?
C7 N1 Sm1 95.8(3) . . ?
C7 N1 C6 120.2(4) . . ?
C6 N1 Sm1 141.3(3) . . ?
C13 C8 N2 121.0(4) . . ?
C13 C8 C9 114.0(4) . . ?
C9 C8 N2 124.9(4) . . ?
N2 C7 H7 124(3) . . ?
N1 C7 N2 116.7(4) . . ?
N1 C7 H7 120(3) . . ?
F4 C13 C8 117.9(4) . . ?
F4 C13 C12 117.9(4) . . ?
C12 C13 C8 124.2(4) . . ?
O2 C21 H21A 110.4 . . ?
O2 C21 H21B 110.4 . . ?
O2 C21 C20 106.6(3) . . ?
H21A C21 H21B 108.6 . . ?
C20 C21 H21A 110.4 . . ?
C20 C21 H21B 110.4 . . ?
C5 C6 N1 120.7(4) . . ?
C1 C6 N1 124.8(4) . . ?
C1 C6 C5 114.4(4) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 H12 120.6 . . ?
O2 C18 H18A 111.1 . . ?
O2 C18 H18B 111.1 . . ?
O2 C18 C19 103.2(4) . . ?
H18A C18 H18B 109.1 . . ?
C19 C18 H18A 111.1 . . ?
C19 C18 H18B 111.1 . . ?
F3 C9 C8 118.1(3) . . ?
F3 C9 C10 118.1(4) . . ?
C10 C9 C8 123.8(4) . . ?
H16A C16 H16B 109.2 . . ?
C17 C16 H16A 111.3 . . ?
C17 C16 H16B 111.3 . . ?
C17 C16 C15 102.6(4) . . ?
C15 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
O1 C14 H14A 110.7 . . ?
O1 C14 H14B 110.7 . . ?
O1 C14 C15 105.2(3) . . ?
H14A C14 H14B 108.8 . . ?
C15 C14 H14A 110.7 . . ?
C15 C14 H14B 110.7 . . ?
O1 C17 C16 105.0(3) . . ?
O1 C17 H17A 110.8 . . ?
O1 C17 H17B 110.8 . . ?
C16 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
H17A C17 H17B 108.8 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C18 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
C18 C19 C20 102.5(4) . . ?
H19A C19 H19B 109.2 . . ?
C20 C19 H19A 111.3 . . ?
C20 C19 H19B 111.3 . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C16 C15 H15A 111.4 . . ?
C16 C15 H15B 111.4 . . ?
C14 C15 C16 101.9(3) . . ?
C14 C15 H15A 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.3 . . ?
F2 C5 C6 117.4(4) . . ?
F2 C5 C4 118.6(4) . . ?
C4 C5 C6 124.0(4) . . ?
C21 C20 C19 104.2(4) . . ?
C21 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C19 C20 H20A 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
O3 C22 H22A 110.9 . . ?
O3 C22 H22B 110.9 . . ?
O3 C22 C23 104.2(4) . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
O3 C25 H25A 110.6 . . ?
O3 C25 H25B 110.6 . . ?
O3 C25 C24 105.5(3) . . ?
H25A C25 H25B 108.8 . . ?
C24 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
F1 C1 C6 117.7(4) . . ?
F1 C1 C2 118.5(4) . . ?
C2 C1 C6 123.8(4) . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C25 C24 H24A 111.4 . . ?
C25 C24 H24B 111.4 . . ?
H24A C24 H24B 109.2 . . ?
C23 C24 C25 101.9(4) . . ?
C23 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
C22 C23 C24 102.7(4) . . ?
C22 C23 H23A 111.2 . . ?
C22 C23 H23B 111.2 . . ?
C24 C23 H23A 111.2 . . ?
C24 C23 H23B 111.2 . . ?
H23A C23 H23B 109.1 . . ?

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
Sm1 O2 C21 C20 146.1(3) . . . . ?
Sm1 O2 C18 C19 -132.7(3) . . . . ?
Sm1 O1 C14 C15 164.3(3) . . . . ?
Sm1 O1 C17 C16 170.3(3) . . . . ?
Sm1 O3 C22 C23 169.6(3) . . . . ?
Sm1 O3 C25 C24 165.2(3) . . . . ?
Sm1 N2 C8 C13 -32.7(7) . . . . ?
Sm1 N2 C8 C9 144.8(4) . . . . ?
Sm1 N2 C7 N1 -7.3(4) . . . . ?
Sm1 N1 C7 N2 7.6(4) . . . . ?
Sm1 N1 C6 C5 -71.4(6) . . . . ?
Sm1 N1 C6 C1 104.1(5) . . . . ?
F4 C13 C12 C11 -177.1(4) . . . . ?
F3 C9 C10 C11 -178.8(4) . . . . ?
O2 C21 C20 C19 4.4(5) . . . . ?
O2 C18 C19 C20 -38.9(5) . . . . ?
O1 C14 C15 C16 34.3(4) . . . . ?
F2 C5 C4 C3 -180.0(4) . . . . ?
F1 C1 C2 C3 -178.9(4) . . . . ?
O3 C22 C23 C24 36.2(5) . . . . ?
O3 C25 C24 C23 29.8(5) . . . . ?
N2 C8 C13 F4 -4.2(6) . . . . ?
N2 C8 C13 C12 177.8(4) . . . . ?
N2 C8 C9 F3 1.6(6) . . . . ?
N2 C8 C9 C10 -179.2(4) . . . . ?
N1 C6 C5 F2 -4.8(6) . . . . ?
N1 C6 C5 C4 174.9(4) . . . . ?
N1 C6 C1 F1 3.5(7) . . . . ?
N1 C6 C1 C2 -174.3(4) . . . . ?
C8 N2 C7 N1 177.8(4) . . . . ?
C8 C13 C12 C11 0.9(7) . . . . ?
C8 C9 C10 C11 2.0(7) . . . . ?
C7 N2 C8 C13 137.5(4) . . . . ?
C7 N2 C8 C9 -45.1(6) . . . . ?
C7 N1 C6 C5 132.8(4) . . . . ?
C7 N1 C6 C1 -51.7(6) . . . . ?
C13 C8 C9 F3 179.3(3) . . . . ?
C13 C8 C9 C10 -1.6(6) . . . . ?
C13 C12 C11 C10 -0.4(7) . . . . ?
C21 O2 C18 C19 43.0(4) . . . . ?
C6 N1 C7 N2 172.7(4) . . . . ?
C6 C5 C4 C3 0.4(7) . . . . ?
C6 C1 C2 C3 -1.1(7) . . . . ?
C12 C11 C10 C9 -0.9(7) . . . . ?
C18 O2 C21 C20 -29.4(5) . . . . ?
C18 C19 C20 C21 20.8(5) . . . . ?
C9 C8 C13 F4 178.0(4) . . . . ?
C9 C8 C13 C12 0.1(6) . . . . ?
C14 O1 C17 C16 -10.0(5) . . . . ?
C17 O1 C14 C15 -15.4(4) . . . . ?
C17 C16 C15 C14 -39.8(4) . . . . ?
C15 C16 C17 O1 31.1(4) . . . . ?
C5 C6 C1 F1 179.2(4) . . . . ?
C5 C6 C1 C2 1.4(7) . . . . ?
C22 O3 C25 C24 -7.7(5) . . . . ?
C25 O3 C22 C23 -17.8(5) . . . . ?
C25 C24 C23 C22 -40.3(5) . . . . ?
C4 C3 C2 C1 0.4(7) . . . . ?
C1 C6 C5 F2 179.3(4) . . . . ?
C1 C6 C5 C4 -1.0(6) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 2099469'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook university
Australia
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'

_cell_length_a                   18.831(4)
_cell_length_b                   19.561(4)
_cell_length_c                   24.134(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8890(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7576
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.759
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_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_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6858
_reflns_number_total             7576
_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       '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)'
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.098
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.57274(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


_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 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_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_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) . . . . ?

