# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 2024522'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;Monash university James Cook university
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-07-18
_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         '2(C43 H29 F12 Lu N6 O), 3(C4 H8 O)'
_chemical_formula_sum            'C98 H82 F24 Lu2 N12 O5'
_chemical_formula_weight         2313.69
_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'
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                   10.66780(10)
_cell_length_b                   11.66710(10)
_cell_length_c                   19.4498(2)
_cell_angle_alpha                82.4220(10)
_cell_angle_beta                 77.1960(10)
_cell_angle_gamma                88.7710(10)
_cell_volume                     2339.88(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9557
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      2.438
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_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  0.0503
_diffrn_reflns_av_unetI/netI     0.0346
_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       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49954
_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         26.372
_diffrn_reflns_theta_min         2.438
_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       'ω scans'
_diffrn_radiation_monochromator  mirror
_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                8761
_reflns_number_total             9557
_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 (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         0.554
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.079
_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     670
_refine_ls_number_reflns         9557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0241
_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)+(0.0282P)²+0.5774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0574
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O1AA(0.5) C2AA(0.5) H2AA(0.5) H2AB(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 C3AA(0.5) H3AA(0.5) H3AB(0.5) C4AA(0.5) H4AA(0.5) H4AB(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C47(H47A,
 H47B), C46(H46A,H46B), C44(H44A,H44B), C45(H45A,H45B), C2AA(H2AA,H2AB), C3(H3A,
 H3B), C3AA(H3AA,H3AB), C4AA(H4AA,H4AB)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C36(H36), C0AA(H0AA), C12(H12), C4(H4), C37(H37), C10(H10), C2(H2),
 C25(H25), C38(H38), C28(H28), C17(H17), C16(H16), C11(H11), C29(H29), C30(H30),
  C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.29245(2) 0.30802(2) 0.28332(2) 0.01652(4) Uani 1 1 d . . . . .
F4 F 0.13574(16) 0.57845(13) 0.36291(7) 0.0279(3) Uani 1 1 d . . . . .
F1 F 0.29260(15) 0.00223(13) 0.31084(8) 0.0284(3) Uani 1 1 d . . . . .
F3 F 0.24474(15) 0.29320(13) 0.53353(8) 0.0264(3) Uani 1 1 d . . . . .
F5 F 0.48454(15) 0.43567(14) 0.40250(7) 0.0279(3) Uani 1 1 d . . . . .
F12 F 0.16313(15) 0.60806(14) 0.21402(8) 0.0325(4) Uani 1 1 d . . . . .
F11 F -0.14668(15) 0.31076(15) 0.27690(9) 0.0344(4) Uani 1 1 d . . . . .
F9 F 0.41903(15) 0.09950(15) 0.15687(9) 0.0347(4) Uani 1 1 d . . . . .
F6 F 0.42551(17) 0.70507(14) 0.21022(8) 0.0345(4) Uani 1 1 d . . . . .
F2 F -0.10078(15) 0.12668(14) 0.44072(9) 0.0319(4) Uani 1 1 d . . . . .
F8 F 0.28940(16) 0.37637(17) 0.07751(8) 0.0399(4) Uani 1 1 d . . . . .
F7 F 0.70284(16) 0.35487(18) 0.12425(8) 0.0401(4) Uani 1 1 d . . . . .
F10 F -0.03251(16) 0.09291(15) 0.20086(10) 0.0387(4) Uani 1 1 d . . . . .
O1 O 0.45654(17) 0.20262(16) 0.31983(9) 0.0245(4) Uani 1 1 d . . . . .
N6 N 0.1969(2) 0.20495(18) 0.21041(10) 0.0195(4) Uani 1 1 d . . . . .
N2 N 0.19577(19) 0.35073(18) 0.39801(10) 0.0184(4) Uani 1 1 d . . . . .
N3 N 0.4271(2) 0.47089(19) 0.27190(10) 0.0196(4) Uani 1 1 d . . . . .
N4 N 0.4385(2) 0.37928(19) 0.17619(10) 0.0209(4) Uani 1 1 d . . . . .
N5 N 0.1131(2) 0.37453(19) 0.24178(11) 0.0203(4) Uani 1 1 d . . . . .
N1 N 0.1638(2) 0.17526(18) 0.37081(11) 0.0201(4) Uani 1 1 d . . . . .
C21 C 0.4928(3) 0.3659(2) 0.10512(12) 0.0217(5) Uani 1 1 d . . . . .
C19 C 0.4523(2) 0.5646(2) 0.30463(12) 0.0190(5) Uani 1 1 d . . . . .
C14 C 0.4774(2) 0.5468(2) 0.37301(13) 0.0217(5) Uani 1 1 d . . . . .
C40 C 0.5820(3) 0.1822(3) 0.27540(15) 0.0299(6) Uani 1 1 d . . . . .
H40A H 0.631822 0.255267 0.259995 0.036 Uiso 1 1 calc R . . . .
H40B H 0.572629 0.148383 0.232708 0.036 Uiso 1 1 calc R . . . .
C7 C 0.1360(2) 0.2493(2) 0.41774(13) 0.0185(5) Uani 1 1 d . . . . .
C20 C 0.4767(2) 0.4663(2) 0.20355(13) 0.0196(5) Uani 1 1 d . . . . .
C8 C 0.1851(2) 0.4306(2) 0.44654(12) 0.0176(5) Uani 1 1 d . . . . .
C34 C 0.0147(2) 0.4552(2) 0.24344(12) 0.0192(5) Uani 1 1 d . . . . .
C5 C -0.0278(3) 0.0444(2) 0.40736(13) 0.0235(5) Uani 1 1 d . . . . .
C33 C 0.1081(2) 0.2843(2) 0.20729(12) 0.0191(5) Uani 1 1 d . . . . .
C22 C 0.6233(3) 0.3530(3) 0.07824(14) 0.0291(6) Uani 1 1 d . . . . .
C6 C 0.1008(2) 0.0706(2) 0.37581(12) 0.0198(5) Uani 1 1 d . . . . .
C26 C 0.4171(3) 0.3622(2) 0.05564(13) 0.0254(6) Uani 1 1 d . . . . .
C9 C 0.2082(2) 0.4037(2) 0.51458(13) 0.0204(5) Uani 1 1 d . . . . .
C41 C 0.6482(3) 0.0979(3) 0.32224(16) 0.0338(7) Uani 1 1 d . . . . .
H41A H 0.625577 0.016783 0.320159 0.041 Uiso 1 1 calc R . . . .
H41B H 0.742791 0.107654 0.308675 0.041 Uiso 1 1 calc R . . . .
C13 C 0.1571(2) 0.5460(2) 0.42913(12) 0.0201(5) Uani 1 1 d . . . . .
C39 C -0.1156(3) 0.4249(2) 0.25973(13) 0.0236(6) Uani 1 1 d . . . . .
C27 C 0.3080(3) 0.0494(2) 0.15199(14) 0.0252(6) Uani 1 1 d . . . . .
C32 C 0.1941(2) 0.1057(2) 0.17824(12) 0.0207(5) Uani 1 1 d . . . . .
C18 C 0.4505(3) 0.6803(2) 0.27645(14) 0.0251(6) Uani 1 1 d . . . . .
C15 C 0.4973(3) 0.6343(3) 0.41036(14) 0.0293(6) Uani 1 1 d . . . . .
H15 H 0.513496 0.617518 0.456723 0.035 Uiso 1 1 calc R . . . .
C35 C 0.0389(3) 0.5738(2) 0.23081(13) 0.0237(6) Uani 1 1 d . . . . .
C36 C -0.0563(3) 0.6553(3) 0.23221(14) 0.0315(7) Uani 1 1 d . . . . .
H36 H -0.034903 0.735292 0.223213 0.038 Uiso 1 1 calc R . . . .
C0AA C -0.0152(3) -0.1419(2) 0.36920(14) 0.0296(6) Uani 1 1 d . . . . .
H0AA H -0.054576 -0.213029 0.366759 0.035 Uiso 1 1 calc R . . . .
C1 C 0.1665(3) -0.0184(2) 0.34205(13) 0.0220(5) Uani 1 1 d . . . . .
C12 C 0.1498(2) 0.6283(2) 0.47427(13) 0.0239(5) Uani 1 1 d . . . . .
H12 H 0.131104 0.706489 0.459477 0.029 Uiso 1 1 calc R . . . .
C4 C -0.0866(3) -0.0583(2) 0.40502(14) 0.0279(6) Uani 1 1 d . . . . .
H4 H -0.174531 -0.071837 0.427518 0.034 Uiso 1 1 calc R . . . .
C37 C -0.1838(3) 0.6199(3) 0.24684(14) 0.0343(7) Uani 1 1 d . . . . .
H37 H -0.250120 0.675613 0.247225 0.041 Uiso 1 1 calc R . . . .
C10 C 0.2006(3) 0.4817(2) 0.56247(14) 0.0266(6) Uani 1 1 d . . . . .
H10 H 0.215812 0.458393 0.608565 0.032 Uiso 1 1 calc R . . . .
C2 C 0.1129(3) -0.1219(2) 0.33708(14) 0.0274(6) Uani 1 1 d . . . . .
H2 H 0.162502 -0.178347 0.312242 0.033 Uiso 1 1 calc R . . . .
C25 C 0.4657(3) 0.3484(3) -0.01453(14) 0.0335(7) Uani 1 1 d . . . . .
H25 H 0.409921 0.346251 -0.046227 0.040 Uiso 1 1 calc R . . . .
C38 C -0.2141(3) 0.5037(3) 0.26083(14) 0.0307(6) Uani 1 1 d . . . . .
H38 H -0.301059 0.478305 0.271018 0.037 Uiso 1 1 calc R . . . .
C28 C 0.3141(3) -0.0531(3) 0.12344(15) 0.0329(7) Uani 1 1 d . . . . .
H28 H 0.394574 -0.087998 0.106924 0.039 Uiso 1 1 calc R . . . .
C17 C 0.4699(3) 0.7712(3) 0.31134(16) 0.0326(6) Uani 1 1 d . . . . .
H17 H 0.467480 0.848719 0.289491 0.039 Uiso 1 1 calc R . . . .
C16 C 0.4932(3) 0.7472(3) 0.37898(16) 0.0353(7) Uani 1 1 d . . . . .
H16 H 0.506435 0.808949 0.404009 0.042 Uiso 1 1 calc R . . . .
C11 C 0.1703(3) 0.5946(2) 0.54185(14) 0.0269(6) Uani 1 1 d . . . . .
H11 H 0.163431 0.649737 0.574302 0.032 Uiso 1 1 calc R . . . .
C29 C 0.2006(3) -0.1041(3) 0.11937(15) 0.0343(7) Uani 1 1 d . . . . .
H29 H 0.202644 -0.174327 0.099386 0.041 Uiso 1 1 calc R . . . .
C30 C 0.0843(3) -0.0531(3) 0.14429(15) 0.0330(7) Uani 1 1 d . . . . .
H30 H 0.005758 -0.087754 0.142053 0.040 Uiso 1 1 calc R . . . .
C42 C 0.5936(3) 0.1334(3) 0.39509(16) 0.0379(7) Uani 1 1 d . . . . .
H42A H 0.601967 0.070589 0.433297 0.045 Uiso 1 1 calc R . . . .
H42B H 0.636971 0.203870 0.401960 0.045 Uiso 1 1 calc R . . . .
C43 C 0.4542(3) 0.1562(3) 0.39361(14) 0.0313(6) Uani 1 1 d . . . . .
H43A H 0.402824 0.083898 0.407682 0.038 Uiso 1 1 calc R . . . .
H43B H 0.417390 0.212910 0.426108 0.038 Uiso 1 1 calc R . . . .
C23 C 0.6774(3) 0.3394(3) 0.00868(14) 0.0354(7) Uani 1 1 d . . . . .
H23 H 0.767734 0.331278 -0.006865 0.042 Uiso 1 1 calc R . . . .
C24 C 0.5967(3) 0.3377(3) -0.03805(14) 0.0358(7) Uani 1 1 d . . . . .
H24 H 0.631727 0.329125 -0.086436 0.043 Uiso 1 1 calc R . . . .
C31 C 0.0847(3) 0.0485(2) 0.17229(15) 0.0280(6) Uani 1 1 d . . . . .
C47 C 0.7173(4) -0.0245(3) 0.14626(19) 0.0520(9) Uani 1 1 d . . . . .
H47A H 0.755727 0.032899 0.168886 0.062 Uiso 1 1 calc R . . . .
H47B H 0.623930 -0.030131 0.167372 0.062 Uiso 1 1 calc R . . . .
C46 C 0.7408(5) 0.0102(4) 0.0676(2) 0.0718(13) Uani 1 1 d . . . . .
H46A H 0.819067 0.059061 0.050187 0.086 Uiso 1 1 calc R . . . .
H46B H 0.666642 0.052911 0.054341 0.086 Uiso 1 1 calc R . . . .
C44 C 0.7631(6) -0.1908(4) 0.0996(2) 0.0760(15) Uani 1 1 d . . . . .
H44A H 0.683553 -0.238279 0.112979 0.091 Uiso 1 1 calc R . . . .
H44B H 0.837150 -0.242627 0.087481 0.091 Uiso 1 1 calc R . . . .
C45 C 0.7579(7) -0.1045(4) 0.0382(2) 0.099(2) Uani 1 1 d . . . . .
H45A H 0.684704 -0.120480 0.017196 0.118 Uiso 1 1 calc R . . . .
H45B H 0.838430 -0.104491 0.001307 0.118 Uiso 1 1 calc R . . . .
H7 H 0.080(2) 0.230(2) 0.4610(12) 0.005(6) Uiso 1 1 d . . . . .
H33 H 0.043(3) 0.278(2) 0.1823(13) 0.017(7) Uiso 1 1 d . . . . .
H20 H 0.540(3) 0.519(3) 0.1768(14) 0.023(7) Uiso 1 1 d . . . . .
O0AA O 0.7759(2) -0.1336(2) 0.15644(13) 0.0500(6) Uani 1 1 d . . . . .
O1AA O -0.0188(5) 0.3470(5) -0.0310(2) 0.0538(13) Uani 0.5 1 d . . P A -1
C2AA C -0.0006(7) 0.4585(8) 0.0594(4) 0.0450(18) Uani 0.5 1 d . . P A -1
H2AA H 0.084392 0.485142 0.063915 0.054 Uiso 0.5 1 calc R . P A -1
H2AB H -0.062448 0.459421 0.105539 0.054 Uiso 0.5 1 calc R . P A -1
C3 C 0.0084(8) 0.3396(8) 0.0374(4) 0.058(2) Uani 0.5 1 d . . P A -1
H3A H 0.095846 0.308504 0.036248 0.069 Uiso 0.5 1 calc R . P A -1
H3B H -0.053999 0.286964 0.071827 0.069 Uiso 0.5 1 calc R . P A -1
C3AA C -0.0467(8) 0.5345(8) 0.0005(4) 0.059(2) Uani 0.5 1 d . . P A -1
H3AA H -0.003848 0.611207 -0.010174 0.070 Uiso 0.5 1 calc R . P A -1
H3AB H -0.141066 0.544818 0.012549 0.070 Uiso 0.5 1 calc R . P A -1
C4AA C -0.0059(11) 0.4633(10) -0.0614(5) 0.073(3) Uani 0.5 1 d . . P A -1
H4AA H -0.061689 0.480262 -0.095869 0.087 Uiso 0.5 1 calc R . P A -1
H4AB H 0.084310 0.481201 -0.086366 0.087 Uiso 0.5 1 calc R . P A -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
Lu1 O1 2.3041(17) . ?
Lu1 N6 2.3748(19) . ?
Lu1 N2 2.3537(19) . ?
Lu1 N3 2.364(2) . ?
Lu1 N4 2.370(2) . ?
Lu1 N5 2.317(2) . ?
Lu1 N1 2.354(2) . ?
Lu1 C7 2.781(2) . ?
Lu1 C20 2.780(3) . ?
Lu1 C33 2.748(2) . ?
F4 C13 1.361(3) . ?
F1 C1 1.360(3) . ?
F3 C9 1.366(3) . ?
F5 C14 1.355(3) . ?
F12 C35 1.348(3) . ?
F11 C39 1.359(3) . ?
F9 C27 1.359(3) . ?
F6 C18 1.366(3) . ?
F2 C5 1.363(3) . ?
F8 C26 1.347(3) . ?
F7 C22 1.365(3) . ?
F10 C31 1.371(3) . ?
O1 C40 1.457(3) . ?
O1 C43 1.460(3) . ?
N6 C33 1.315(3) . ?
N6 C32 1.390(3) . ?
N2 C7 1.326(3) . ?
N2 C8 1.397(3) . ?
N3 C19 1.395(3) . ?
N3 C20 1.325(3) . ?
N4 C21 1.403(3) . ?
N4 C20 1.318(3) . ?
N5 C34 1.393(3) . ?
N5 C33 1.329(3) . ?
N1 C7 1.320(3) . ?
N1 C6 1.388(3) . ?
C21 C22 1.387(4) . ?
C21 C26 1.393(4) . ?
C19 C14 1.402(3) . ?
C19 C18 1.390(4) . ?
C14 C15 1.374(4) . ?
C40 C41 1.521(4) . ?
C8 C9 1.393(3) . ?
C8 C13 1.387(4) . ?
C34 C39 1.398(4) . ?
C34 C35 1.393(4) . ?
C5 C6 1.395(4) . ?
C5 C4 1.375(4) . ?
C22 C23 1.377(4) . ?
C6 C1 1.394(4) . ?
C26 C25 1.378(4) . ?
C9 C10 1.375(4) . ?
C41 C42 1.516(4) . ?
C13 C12 1.374(4) . ?
C39 C38 1.380(4) . ?
C27 C32 1.396(4) . ?
C27 C28 1.378(4) . ?
C32 C31 1.391(4) . ?
C18 C17 1.374(4) . ?
C15 C16 1.381(4) . ?
C35 C36 1.374(4) . ?
C36 C37 1.387(4) . ?
C0AA C4 1.389(4) . ?
C0AA C2 1.382(4) . ?
C1 C2 1.371(4) . ?
C12 C11 1.385(4) . ?
C37 C38 1.378(5) . ?
C10 C11 1.378(4) . ?
C25 C24 1.379(5) . ?
C28 C29 1.383(4) . ?
C17 C16 1.384(4) . ?
C29 C30 1.381(4) . ?
C30 C31 1.369(4) . ?
C42 C43 1.511(4) . ?
C23 C24 1.386(4) . ?
C47 C46 1.496(5) . ?
C47 O0AA 1.415(4) . ?
C46 C45 1.515(6) . ?
C44 C45 1.467(6) . ?
C44 O0AA 1.396(4) . ?
O1AA C3 1.414(8) . ?
O1AA C4AA 1.404(12) . ?
C2AA C3 1.500(12) . ?
C2AA C3AA 1.519(10) . ?
C3AA C4AA 1.530(12) . ?

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 N6 110.59(7) . . ?
O1 Lu1 N2 94.23(7) . . ?
O1 Lu1 N3 85.71(7) . . ?
O1 Lu1 N4 89.29(7) . . ?
O1 Lu1 N5 167.24(7) . . ?
O1 Lu1 N1 82.46(7) . . ?
O1 Lu1 C7 89.46(7) . . ?
O1 Lu1 C20 88.06(7) . . ?
O1 Lu1 C33 139.02(7) . . ?
N6 Lu1 C7 102.92(7) . . ?
N6 Lu1 C20 112.09(7) . . ?
N6 Lu1 C33 28.59(7) . . ?
N2 Lu1 N6 126.46(7) . . ?
N2 Lu1 N3 87.44(7) . . ?
N2 Lu1 N4 143.56(7) . . ?
N2 Lu1 C7 28.41(7) . . ?
N2 Lu1 C20 115.52(7) . . ?
N2 Lu1 C33 110.23(7) . . ?
N3 Lu1 N6 138.97(7) . . ?
N3 Lu1 N4 56.62(7) . . ?
N3 Lu1 C7 115.02(7) . . ?
N3 Lu1 C20 28.40(7) . . ?
N3 Lu1 C33 126.33(7) . . ?
N4 Lu1 N6 85.27(7) . . ?
N4 Lu1 C7 171.62(7) . . ?
N4 Lu1 C20 28.25(7) . . ?
N4 Lu1 C33 89.52(7) . . ?
N5 Lu1 N6 57.44(7) . . ?
N5 Lu1 N2 90.70(7) . . ?
N5 Lu1 N3 106.29(7) . . ?
N5 Lu1 N4 93.73(7) . . ?
N5 Lu1 N1 90.49(7) . . ?
N5 Lu1 C7 89.29(7) . . ?
N5 Lu1 C20 100.42(7) . . ?
N5 Lu1 C33 28.85(7) . . ?
N1 Lu1 N6 79.85(7) . . ?
N1 Lu1 N2 56.61(7) . . ?
N1 Lu1 N3 140.86(7) . . ?
N1 Lu1 N4 159.16(8) . . ?
N1 Lu1 C7 28.27(7) . . ?
N1 Lu1 C20 166.92(7) . . ?
N1 Lu1 C33 84.38(7) . . ?
C20 Lu1 C7 143.41(7) . . ?
C33 Lu1 C7 96.84(7) . . ?
C33 Lu1 C20 108.65(7) . . ?
C40 O1 Lu1 125.96(14) . . ?
C40 O1 C43 109.57(19) . . ?
C43 O1 Lu1 124.19(15) . . ?
C33 N6 Lu1 91.66(15) . . ?
C33 N6 C32 120.1(2) . . ?
C32 N6 Lu1 148.07(16) . . ?
C7 N2 Lu1 93.98(15) . . ?
C7 N2 C8 119.8(2) . . ?
C8 N2 Lu1 146.09(16) . . ?
C19 N3 Lu1 144.50(16) . . ?
C20 N3 Lu1 93.53(15) . . ?
C20 N3 C19 121.0(2) . . ?
C21 N4 Lu1 147.52(17) . . ?
C20 N4 Lu1 93.42(15) . . ?
C20 N4 C21 119.1(2) . . ?
C34 N5 Lu1 147.90(16) . . ?
C33 N5 Lu1 93.86(16) . . ?
C33 N5 C34 117.9(2) . . ?
C7 N1 Lu1 94.14(15) . . ?
C7 N1 C6 124.9(2) . . ?
C6 N1 Lu1 138.85(16) . . ?
C22 C21 N4 124.1(2) . . ?
C22 C21 C26 114.3(2) . . ?
C26 C21 N4 121.5(2) . . ?
N3 C19 C14 120.3(2) . . ?
C18 C19 N3 125.6(2) . . ?
C18 C19 C14 114.0(2) . . ?
F5 C14 C19 116.9(2) . . ?
F5 C14 C15 119.0(2) . . ?
C15 C14 C19 124.1(3) . . ?
O1 C40 C41 105.1(2) . . ?
N2 C7 Lu1 57.61(12) . . ?
N1 C7 Lu1 57.59(13) . . ?
N1 C7 N2 115.0(2) . . ?
N3 C20 Lu1 58.07(13) . . ?
N4 C20 Lu1 58.33(13) . . ?
N4 C20 N3 116.3(2) . . ?
C9 C8 N2 123.5(2) . . ?
C13 C8 N2 122.2(2) . . ?
C13 C8 C9 114.2(2) . . ?
N5 C34 C39 123.4(2) . . ?
N5 C34 C35 122.1(2) . . ?
C35 C34 C39 114.5(2) . . ?
F2 C5 C6 118.2(2) . . ?
F2 C5 C4 117.8(2) . . ?
C4 C5 C6 124.0(3) . . ?
N6 C33 Lu1 59.76(13) . . ?
N6 C33 N5 117.0(2) . . ?
N5 C33 Lu1 57.29(13) . . ?
F7 C22 C21 117.2(2) . . ?
F7 C22 C23 118.2(3) . . ?
C23 C22 C21 124.5(3) . . ?
N1 C6 C5 127.2(2) . . ?
N1 C6 C1 118.9(2) . . ?
C1 C6 C5 113.8(2) . . ?
F8 C26 C21 117.8(2) . . ?
F8 C26 C25 118.5(2) . . ?
C25 C26 C21 123.7(3) . . ?
F3 C9 C8 117.3(2) . . ?
F3 C9 C10 118.4(2) . . ?
C10 C9 C8 124.3(2) . . ?
C42 C41 C40 101.6(2) . . ?
F4 C13 C8 117.2(2) . . ?
F4 C13 C12 118.6(2) . . ?
C12 C13 C8 124.2(2) . . ?
F11 C39 C34 117.7(2) . . ?
F11 C39 C38 118.2(2) . . ?
C38 C39 C34 124.1(3) . . ?
F9 C27 C32 116.6(2) . . ?
F9 C27 C28 118.9(3) . . ?
C28 C27 C32 124.5(3) . . ?
N6 C32 C27 120.4(2) . . ?
N6 C32 C31 126.3(2) . . ?
C31 C32 C27 113.2(2) . . ?
F6 C18 C19 117.6(2) . . ?
F6 C18 C17 118.0(2) . . ?
C17 C18 C19 124.3(2) . . ?
C14 C15 C16 118.5(3) . . ?
F12 C35 C34 117.0(2) . . ?
F12 C35 C36 119.6(3) . . ?
C36 C35 C34 123.3(3) . . ?
C35 C36 C37 119.6(3) . . ?
C2 C0AA C4 120.3(3) . . ?
F1 C1 C6 116.2(2) . . ?
F1 C1 C2 118.7(2) . . ?
C2 C1 C6 125.0(2) . . ?
C13 C12 C11 118.4(2) . . ?
C5 C4 C0AA 118.8(3) . . ?
C38 C37 C36 119.8(3) . . ?
C9 C10 C11 118.3(2) . . ?
C1 C2 C0AA 118.2(3) . . ?
C26 C25 C24 119.0(3) . . ?
C37 C38 C39 118.7(3) . . ?
C27 C28 C29 118.5(3) . . ?
C18 C17 C16 118.6(3) . . ?
C15 C16 C17 120.5(3) . . ?
C10 C11 C12 120.6(2) . . ?
C30 C29 C28 120.1(3) . . ?
C31 C30 C29 118.5(3) . . ?
C43 C42 C41 102.7(2) . . ?
O1 C43 C42 104.5(2) . . ?
C22 C23 C24 118.2(3) . . ?
C25 C24 C23 120.2(3) . . ?
F10 C31 C32 117.7(2) . . ?
C30 C31 F10 117.1(3) . . ?
C30 C31 C32 125.1(3) . . ?
O0AA C47 C46 106.4(3) . . ?
C47 C46 C45 103.2(3) . . ?
O0AA C44 C45 108.9(4) . . ?
C44 C45 C46 105.0(4) . . ?
C44 O0AA C47 106.1(3) . . ?
C4AA O1AA C3 107.9(6) . . ?
C3 C2AA C3AA 104.9(6) . . ?
O1AA C3 C2AA 108.4(6) . . ?
C2AA C3AA C4AA 101.2(7) . . ?
O1AA C4AA C3AA 105.9(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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2024724'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2020-08-21
_audit_creation_method           
;
Olex2 1.3
(compiled Sep 10 2019 10:52:38 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 F8 Gd I N6, C7 H8'
_chemical_formula_sum            'C43 H32 F8 Gd I N6'
_chemical_formula_weight         1068.89
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.166(2)
_cell_length_b                   13.357(3)
_cell_length_c                   13.945(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.10(3)
_cell_angle_gamma                90
_cell_volume                     2068.0(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4223
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.391
_cell_measurement_theta_min      1.525
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    2.425
_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    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.886
_exptl_transmission_factor_min   0.785
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24031
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         2.697
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_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                3978
_reflns_number_total             4222
_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    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.113
_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)+(0.0435P)²+4.0728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0760
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H20(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
3.a Ternary CH refined with riding coordinates:
 C20(H20)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C18(H18), C12(H12), C2(H2), C4(H4), C3(H3), C14(H14),
 C10(H10), C17(H17), C15(H15), C16(H16), C22(H22), C21(H21)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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 0.250000 0.80078(2) 0.250000 0.01299(8) Uani 1 2 d S T P . .
I1 I 0.250000 1.03163(2) 0.250000 0.01710(9) Uani 1 2 d S T P . .
F1 F 0.56682(17) 0.97934(15) 0.26822(14) 0.0244(4) Uani 1 1 d . . . . .
F2 F 0.48381(19) 0.78048(15) -0.00822(15) 0.0255(4) Uani 1 1 d . . . . .
F4 F 0.3821(2) 0.54930(16) 0.38292(15) 0.0325(5) Uani 1 1 d . . . . .
F3 F 0.4015(2) 0.55859(16) 0.04967(16) 0.0317(5) Uani 1 1 d . . . . .
N2 N 0.3808(2) 0.6641(2) 0.22035(19) 0.0179(5) Uani 1 1 d . . . . .
N1 N 0.4435(2) 0.8174(2) 0.18265(19) 0.0169(5) Uani 1 1 d . . . . .
C8 C 0.3942(3) 0.5595(3) 0.2169(3) 0.0211(6) Uani 1 1 d . . . . .
C7 C 0.4597(3) 0.7193(2) 0.1804(2) 0.0168(6) Uani 1 1 d . . . . .
H7 H 0.524703 0.690207 0.151433 0.020 Uiso 1 1 calc R U . . .
N3 N 0.3506(2) 0.8013(2) 0.41685(19) 0.0188(5) Uani 1 1 d . . . . .
C13 C 0.3923(3) 0.5018(3) 0.2989(3) 0.0269(7) Uani 1 1 d . . . . .
C6 C 0.5220(3) 0.8754(2) 0.1337(2) 0.0172(6) Uani 1 1 d . . . . .
C5 C 0.5441(3) 0.8573(2) 0.0392(2) 0.0204(6) Uani 1 1 d . . . . .
C1 C 0.5828(3) 0.9576(2) 0.1759(2) 0.0194(6) Uani 1 1 d . . . . .
C11 C 0.4106(4) 0.3508(3) 0.2125(3) 0.0427(10) Uani 1 1 d . . . . .
H11 H 0.416194 0.279840 0.211131 0.051 Uiso 1 1 calc R U . . .
C18 C 0.3084(3) 0.7537(3) 0.4917(3) 0.0261(7) Uani 1 1 d . . . . .
H18 H 0.239524 0.711997 0.479692 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4039(3) 0.5065(3) 0.1332(3) 0.0261(7) Uani 1 1 d . . . . .
C12 C 0.4004(4) 0.3988(3) 0.2985(3) 0.0380(9) Uani 1 1 d . . . . .
H12 H 0.398923 0.361662 0.356465 0.046 Uiso 1 1 calc R U . . .
C2 C 0.6605(3) 1.0161(3) 0.1303(3) 0.0239(7) Uani 1 1 d . . . . .
H2 H 0.699537 1.071991 0.162161 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6221(3) 0.9117(3) -0.0097(3) 0.0258(7) Uani 1 1 d . . . . .
H4 H 0.635512 0.894735 -0.073822 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6806(3) 0.9918(3) 0.0368(3) 0.0270(7) Uani 1 1 d . . . . .
H3 H 0.735156 1.030575 0.004415 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4526(3) 0.8556(3) 0.4372(3) 0.0293(7) Uani 1 1 d . . . . .
H14 H 0.488107 0.886218 0.385629 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4127(4) 0.4038(3) 0.1291(3) 0.0363(9) Uani 1 1 d . . . . .
H10 H 0.419951 0.370698 0.069700 0.044 Uiso 1 1 calc R U . . .
C17 C 0.3616(4) 0.7635(3) 0.5843(3) 0.0381(9) Uani 1 1 d . . . . .
H17 H 0.329330 0.728607 0.635099 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5068(4) 0.8680(4) 0.5298(3) 0.0419(10) Uani 1 1 d . . . . .
H15 H 0.576971 0.908238 0.541534 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4598(4) 0.8227(3) 0.6043(3) 0.0414(10) Uani 1 1 d . . . . .
H16 H 0.494730 0.832047 0.668779 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7707(4) 0.7430(4) 0.2056(4) 0.0471(11) Uani 1 1 d . . . . .
H22 H 0.784578 0.804532 0.174588 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7926(4) 0.6521(5) 0.1605(6) 0.074(2) Uani 1 1 d . . . . .
H20 H 0.708409 0.651856 0.127816 0.089 Uiso 0.5 1 calc R U P . .
C21 C 0.7711(8) 0.5648(5) 0.2062(9) 0.123(6) Uani 1 1 d . . . . .
H21 H 0.785951 0.502840 0.176110 0.147 Uiso 1 1 calc R U . . .
C19 C 0.8344(10) 0.6405(12) 0.0783(9) 0.071(3) Uani 0.5 1 d . . P . .
H19A H 0.920049 0.658172 0.084577 0.107 Uiso 0.5 1 calc R U P . .
H19B H 0.790246 0.683990 0.030204 0.107 Uiso 0.5 1 calc R U P . .
H19C H 0.824605 0.570524 0.057823 0.107 Uiso 0.5 1 calc R U 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
Gd1 I1 3.0835(7) . ?
Gd1 N2 2.400(3) 2 ?
Gd1 N2 2.400(3) . ?
Gd1 N1 2.456(3) 2 ?
Gd1 N1 2.456(3) . ?
Gd1 C7 2.845(3) . ?
Gd1 C7 2.845(3) 2 ?
Gd1 N3 2.474(3) 2 ?
Gd1 N3 2.474(3) . ?
F1 C1 1.350(4) . ?
F2 C5 1.360(4) . ?
F4 C13 1.347(4) . ?
F3 C9 1.355(4) . ?
N2 C8 1.407(4) . ?
N2 C7 1.317(4) . ?
N1 C7 1.324(4) . ?
N1 C6 1.401(4) . ?
C8 C13 1.381(5) . ?
C8 C9 1.379(5) . ?
C7 H7 0.9500 . ?
N3 C18 1.348(4) . ?
N3 C14 1.355(4) . ?
C13 C12 1.380(5) . ?
C6 C5 1.387(4) . ?
C6 C1 1.389(5) . ?
C5 C4 1.370(5) . ?
C1 C2 1.373(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(6) . ?
C11 C10 1.364(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.370(5) . ?
C9 C10 1.377(5) . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.385(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(5) . ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.377(5) . ?
C10 H10 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.356(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.355(7) . ?
C16 H16 0.9500 . ?
C22 C22 1.366(11) 2_655 ?
C22 H22 0.9500 . ?
C22 C20 1.401(7) . ?
C20 H20 1.0000 . ?
C20 C21 1.362(12) . ?
C20 C19 1.291(14) . ?
C21 C21 1.36(2) 2_655 ?
C21 H21 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
N2 Gd1 I1 139.50(6) 2 . ?
N2 Gd1 I1 139.50(6) . . ?
N2 Gd1 N2 81.01(12) 2 . ?
N2 Gd1 N1 55.03(9) . . ?
N2 Gd1 N1 135.27(9) 2 . ?
N2 Gd1 N1 55.03(9) 2 2 ?
N2 Gd1 N1 135.27(9) . 2 ?
N2 Gd1 C7 27.45(9) . . ?
N2 Gd1 C7 107.79(9) 2 . ?
N2 Gd1 C7 27.44(9) 2 2 ?
N2 Gd1 C7 107.79(9) . 2 ?
N2 Gd1 N3 93.65(9) . 2 ?
N2 Gd1 N3 86.59(9) 2 2 ?
N2 Gd1 N3 93.66(9) 2 . ?
N2 Gd1 N3 86.59(9) . . ?
N1 Gd1 I1 84.82(6) 2 . ?
N1 Gd1 I1 84.82(6) . . ?
N1 Gd1 N1 169.64(12) . 2 ?
N1 Gd1 C7 162.66(9) 2 . ?
N1 Gd1 C7 162.66(9) . 2 ?
N1 Gd1 C7 27.70(9) 2 2 ?
N1 Gd1 C7 27.69(9) . . ?
N1 Gd1 N3 91.69(9) 2 2 ?
N1 Gd1 N3 91.69(9) . . ?
N1 Gd1 N3 88.28(9) 2 . ?
N1 Gd1 N3 88.28(9) . 2 ?
C7 Gd1 I1 112.50(6) 2 . ?
C7 Gd1 I1 112.50(6) . . ?
C7 Gd1 C7 135.00(13) 2 . ?
N3 Gd1 I1 89.84(6) . . ?
N3 Gd1 I1 89.84(6) 2 . ?
N3 Gd1 C7 90.82(9) 2 2 ?
N3 Gd1 C7 89.30(9) . 2 ?
N3 Gd1 C7 89.30(9) 2 . ?
N3 Gd1 C7 90.82(9) . . ?
N3 Gd1 N3 179.68(12) 2 . ?
C8 N2 Gd1 146.1(2) . . ?
C7 N2 Gd1 95.42(19) . . ?
C7 N2 C8 117.6(3) . . ?
C7 N1 Gd1 92.73(19) . . ?
C7 N1 C6 116.2(3) . . ?
C6 N1 Gd1 149.1(2) . . ?
C13 C8 N2 121.0(3) . . ?
C9 C8 N2 123.8(3) . . ?
C9 C8 C13 115.1(3) . . ?
Gd1 C7 H7 174.3 . . ?
N2 C7 Gd1 57.14(16) . . ?
N2 C7 N1 116.4(3) . . ?
N2 C7 H7 121.8 . . ?
N1 C7 Gd1 59.57(16) . . ?
N1 C7 H7 121.8 . . ?
C18 N3 Gd1 124.4(2) . . ?
C18 N3 C14 116.4(3) . . ?
C14 N3 Gd1 119.1(2) . . ?
F4 C13 C8 117.9(3) . . ?
F4 C13 C12 119.0(3) . . ?
C12 C13 C8 123.1(4) . . ?
C5 C6 N1 123.4(3) . . ?
C5 C6 C1 114.3(3) . . ?
C1 C6 N1 122.3(3) . . ?
F2 C5 C6 117.7(3) . . ?
F2 C5 C4 117.8(3) . . ?
C4 C5 C6 124.5(3) . . ?
F1 C1 C6 117.8(3) . . ?
F1 C1 C2 118.2(3) . . ?
C2 C1 C6 124.0(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(4) . . ?
N3 C18 H18 118.9 . . ?
N3 C18 C17 122.2(4) . . ?
C17 C18 H18 118.9 . . ?
F3 C9 C8 117.9(3) . . ?
F3 C9 C10 118.1(3) . . ?
C10 C9 C8 124.0(4) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.7(4) . . ?
C11 C12 H12 120.6 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C5 C4 H4 120.9 . . ?
C5 C4 C3 118.2(3) . . ?
C3 C4 H4 120.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
N3 C14 H14 118.8 . . ?
N3 C14 C15 122.5(4) . . ?
C15 C14 H14 118.8 . . ?
C11 C10 C9 118.3(4) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C17 C16 H16 120.9 . . ?
C15 C16 C17 118.3(4) . . ?
C15 C16 H16 120.9 . . ?
C22 C22 H22 120.0 2_655 . ?
C22 C22 C20 120.0(4) 2_655 . ?
C20 C22 H22 120.0 . . ?
C22 C20 H20 90.4 . . ?
C21 C20 C22 118.9(8) . . ?
C21 C20 H20 90.4 . . ?
C19 C20 C22 126.8(10) . . ?
C19 C20 H20 90.4 . . ?
C19 C20 C21 114.2(9) . . ?
C20 C21 H21 119.4 . . ?
C21 C21 C20 121.1(5) 2_655 . ?
C21 C21 H21 119.4 2_655 . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Gd1 N2 C8 C13 -64.1(5) . . . . ?
Gd1 N2 C8 C9 112.6(4) . . . . ?
Gd1 N2 C7 N1 6.7(3) . . . . ?
Gd1 N1 C7 N2 -6.5(3) . . . . ?
Gd1 N1 C6 C5 -107.4(4) . . . . ?
Gd1 N1 C6 C1 71.5(5) . . . . ?
Gd1 N3 C18 C17 -174.0(3) . . . . ?
Gd1 N3 C14 C15 173.1(3) . . . . ?
F1 C1 C2 C3 177.6(3) . . . . ?
F2 C5 C4 C3 177.9(3) . . . . ?
F4 C13 C12 C11 179.9(4) . . . . ?
F3 C9 C10 C11 -177.5(4) . . . . ?
N2 C8 C13 F4 -2.6(5) . . . . ?
N2 C8 C13 C12 177.4(4) . . . . ?
N2 C8 C9 F3 0.6(5) . . . . ?
N2 C8 C9 C10 -177.5(4) . . . . ?
N1 C6 C5 F2 1.6(4) . . . . ?
N1 C6 C5 C4 -178.7(3) . . . . ?
N1 C6 C1 F1 1.7(4) . . . . ?
N1 C6 C1 C2 179.9(3) . . . . ?
C8 N2 C7 Gd1 171.8(3) . . . . ?
C8 N2 C7 N1 178.5(3) . . . . ?
C8 C13 C12 C11 -0.1(7) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C7 N2 C8 C13 130.5(3) . . . . ?
C7 N2 C8 C9 -52.7(5) . . . . ?
C7 N1 C6 C5 50.4(4) . . . . ?
C7 N1 C6 C1 -130.7(3) . . . . ?
N3 C18 C17 C16 0.2(6) . . . . ?
N3 C14 C15 C16 1.9(7) . . . . ?
C13 C8 C9 F3 177.5(3) . . . . ?
C13 C8 C9 C10 -0.6(6) . . . . ?
C6 N1 C7 Gd1 -168.8(3) . . . . ?
C6 N1 C7 N2 -175.3(3) . . . . ?
C6 C5 C4 C3 -1.8(5) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C5 C6 C1 F1 -179.3(3) . . . . ?
C5 C6 C1 C2 -1.1(5) . . . . ?
C5 C4 C3 C2 -0.1(5) . . . . ?
C1 C6 C5 F2 -177.4(3) . . . . ?
C1 C6 C5 C4 2.3(5) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C18 N3 C14 C15 -4.4(5) . . . . ?
C18 C17 C16 C15 -2.9(6) . . . . ?
C9 C8 C13 F4 -179.6(3) . . . . ?
C9 C8 C13 C12 0.4(6) . . . . ?
C12 C11 C10 C9 -0.2(7) . . . . ?
C14 N3 C18 C17 3.4(5) . . . . ?
C14 C15 C16 C17 1.8(7) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C22 C22 C20 C21 0.5(8) 2_655 . . . ?
C22 C22 C20 C19 -178.1(8) 2_655 . . . ?
C22 C20 C21 C21 0.2(15) . . . 2_655 ?
C19 C20 C21 C21 178.9(12) . . . 2_655 ?

_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 2024535'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-07-20
_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         'C43 H29 F12 Ho N6 O'
_chemical_formula_sum            'C43 H29 F12 Ho N6 O'
_chemical_formula_weight         1038.65
_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'
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                   12.763(3)
_cell_length_b                   15.850(3)
_cell_length_c                   19.836(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.86(3)
_cell_angle_gamma                90
_cell_volume                     3953.4(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      1.619
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    2.103
_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            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   0.881
_exptl_transmission_factor_min   0.817
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28356
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         1.619
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.973
_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                5659
_reflns_number_total             7877
_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    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         0.625
_refine_diff_density_min         -2.297
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      0.996
_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)+(0.0689P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1165
_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:
 C41(H41A,H41B), C40(H40A,H40B), C43(H43A,H43B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C16(H16), C15(H15), C10(H10), C4(H4), C12(H12), C30(H30), C38(H38),
 C25(H25), C24(H24), C17(H17), C29(H29), C11(H11), C3(H3), C28(H28), C36(H36),
 C2(H2), C37(H37)
;
_atom_sites_solution_hydrogens   mixed
_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
Ho1 Ho 0.30275(2) 0.71192(2) 0.70071(2) 0.01766(9) Uani 1 1 d . . . . .
F7 F 0.4534(3) 0.5649(2) 0.53536(16) 0.0249(7) Uani 1 1 d . . . . .
F12 F 0.3274(3) 0.5022(2) 0.80914(18) 0.0287(8) Uani 1 1 d . . . . .
F8 F 0.1178(3) 0.5309(2) 0.59751(17) 0.0268(8) Uani 1 1 d . . . . .
F4 F 0.5809(3) 0.7922(2) 0.70062(17) 0.0311(8) Uani 1 1 d . . . . .
F2 F 0.1895(3) 0.8432(2) 0.87924(18) 0.0312(9) Uani 1 1 d . . . . .
F5 F 0.4694(3) 0.6350(2) 0.86057(17) 0.0295(8) Uani 1 1 d . . . . .
F3 F 0.4792(3) 0.8383(2) 0.91414(17) 0.0310(8) Uani 1 1 d . . . . .
F1 F 0.1053(3) 0.9020(2) 0.64439(17) 0.0287(8) Uani 1 1 d . . . . .
F10 F -0.0976(3) 0.7208(3) 0.7074(2) 0.0366(9) Uani 1 1 d . . . . .
F9 F 0.1303(3) 0.7199(3) 0.54476(18) 0.0350(9) Uani 1 1 d . . . . .
F6 F 0.6385(3) 0.5795(3) 0.67384(18) 0.0391(10) Uani 1 1 d . . . . .
F11 F 0.0641(3) 0.6828(2) 0.86436(18) 0.0329(9) Uani 1 1 d . . . . .
O1 O 0.3446(3) 0.7896(3) 0.6093(2) 0.0249(9) Uani 1 1 d . . . . .
N5 N 0.1115(4) 0.6969(3) 0.6756(2) 0.0206(10) Uani 1 1 d . . . . .
N4 N 0.3226(4) 0.5911(3) 0.6319(2) 0.0206(10) Uani 1 1 d . . . . .
N2 N 0.4192(4) 0.8070(3) 0.7717(2) 0.0203(10) Uani 1 1 d . . . . .
N1 N 0.2474(4) 0.8380(3) 0.7485(2) 0.0212(11) Uani 1 1 d . . . . .
N6 N 0.1989(4) 0.6393(3) 0.7726(2) 0.0202(10) Uani 1 1 d . . . . .
N3 N 0.4495(4) 0.6182(3) 0.7230(2) 0.0198(10) Uani 1 1 d . . . . .
C20 C 0.4155(5) 0.5690(4) 0.6691(3) 0.0215(12) Uani 1 1 d . . . . .
C9 C 0.5556(5) 0.8322(4) 0.8748(3) 0.0220(12) Uani 1 1 d . . . . .
C7 C 0.3402(5) 0.8531(4) 0.7877(3) 0.0190(12) Uani 1 1 d . . . . .
C13 C 0.6061(5) 0.8083(4) 0.7685(3) 0.0228(13) Uani 1 1 d . . . . .
C32 C 0.0214(5) 0.7164(4) 0.6286(3) 0.0236(12) Uani 1 1 d . . . . .
C8 C 0.5237(5) 0.8171(4) 0.8049(3) 0.0211(12) Uani 1 1 d . . . . .
C19 C 0.5463(5) 0.6038(4) 0.7645(3) 0.0212(12) Uani 1 1 d . . . . .
C33 C 0.1079(5) 0.6532(4) 0.7318(3) 0.0216(12) Uani 1 1 d . . . . .
C21 C 0.2884(5) 0.5489(3) 0.5703(3) 0.0189(12) Uani 1 1 d . . . . .
C23 C 0.3186(5) 0.4974(4) 0.4595(3) 0.0245(13) Uani 1 1 d . . . . .
H23 H 0.365532 0.490826 0.427518 0.029 Uiso 1 1 calc R . . . .
C34 C 0.1973(5) 0.5956(4) 0.8342(3) 0.0222(12) Uani 1 1 d . . . . .
C16 C 0.7447(5) 0.5886(4) 0.8545(3) 0.0288(14) Uani 1 1 d . . . . .
H16 H 0.810538 0.581925 0.884641 0.035 Uiso 1 1 calc R . . . .
C6 C 0.1541(4) 0.8731(4) 0.7621(3) 0.0210(12) Uani 1 1 d . . . . .
C27 C 0.0321(5) 0.7304(4) 0.5610(3) 0.0267(14) Uani 1 1 d . . . . .
C14 C 0.5577(5) 0.6145(4) 0.8351(3) 0.0209(12) Uani 1 1 d . . . . .
C26 C 0.1851(5) 0.5196(4) 0.5525(3) 0.0213(12) Uani 1 1 d . . . . .
C1 C 0.0781(5) 0.9025(4) 0.7078(3) 0.0266(13) Uani 1 1 d . . . . .
C5 C 0.1208(5) 0.8739(4) 0.8249(3) 0.0273(14) Uani 1 1 d . . . . .
C15 C 0.6526(5) 0.6083(4) 0.8799(3) 0.0264(14) Uani 1 1 d . . . . .
H15 H 0.655080 0.617296 0.927530 0.032 Uiso 1 1 calc R . . . .
C10 C 0.6613(5) 0.8385(4) 0.9054(3) 0.0290(15) Uani 1 1 d . . . . .
H10 H 0.679605 0.848763 0.953118 0.035 Uiso 1 1 calc R . . . .
C31 C -0.0807(5) 0.7308(4) 0.6424(3) 0.0259(13) Uani 1 1 d . . . . .
C39 C 0.1304(5) 0.6171(4) 0.8802(3) 0.0265(13) Uani 1 1 d . . . . .
C22 C 0.3517(5) 0.5355(4) 0.5208(3) 0.0232(13) Uani 1 1 d . . . . .
C4 C 0.0244(5) 0.9044(4) 0.8352(3) 0.0303(14) Uani 1 1 d . . . . .
H4 H 0.006708 0.905595 0.879799 0.036 Uiso 1 1 calc R . . . .
C41 C 0.4366(6) 0.8982(4) 0.5645(4) 0.0378(17) Uani 1 1 d . . . . .
H41A H 0.509366 0.893564 0.591241 0.045 Uiso 1 1 calc R . . . .
H41B H 0.427339 0.954853 0.543301 0.045 Uiso 1 1 calc R . . . .
C12 C 0.7126(5) 0.8136(4) 0.7967(3) 0.0310(15) Uani 1 1 d . . . . .
H12 H 0.766069 0.806317 0.769215 0.037 Uiso 1 1 calc R . . . .
C30 C -0.1644(6) 0.7550(4) 0.5938(4) 0.0349(16) Uani 1 1 d . . . . .
H30 H -0.232587 0.763352 0.605737 0.042 Uiso 1 1 calc R . . . .
C38 C 0.1282(5) 0.5742(4) 0.9399(3) 0.0327(15) Uani 1 1 d . . . . .
H38 H 0.081178 0.590692 0.969753 0.039 Uiso 1 1 calc R . . . .
C25 C 0.1466(5) 0.4792(4) 0.4910(3) 0.0244(13) Uani 1 1 d . . . . .
H25 H 0.075211 0.459675 0.481176 0.029 Uiso 1 1 calc R . . . .
C24 C 0.2144(5) 0.4681(4) 0.4447(3) 0.0240(13) Uani 1 1 d . . . . .
H24 H 0.189918 0.440309 0.402481 0.029 Uiso 1 1 calc R . . . .
C35 C 0.2631(5) 0.5273(4) 0.8532(3) 0.0254(13) Uani 1 1 d . . . . .
C17 C 0.7389(5) 0.5788(4) 0.7846(3) 0.0307(15) Uani 1 1 d . . . . .
H17 H 0.801167 0.567224 0.765957 0.037 Uiso 1 1 calc R . . . .
C29 C -0.1496(5) 0.7673(4) 0.5272(4) 0.0355(17) Uani 1 1 d . . . . .
H29 H -0.207769 0.783565 0.493198 0.043 Uiso 1 1 calc R . . . .
C11 C 0.7393(5) 0.8299(4) 0.8662(3) 0.0304(15) Uani 1 1 d . . . . .
H11 H 0.811965 0.835093 0.886733 0.036 Uiso 1 1 calc R . . . .
C3 C -0.0465(5) 0.9333(4) 0.7798(3) 0.0314(15) Uani 1 1 d . . . . .
H3 H -0.114216 0.953439 0.786196 0.038 Uiso 1 1 calc R . . . .
C40 C 0.3540(6) 0.8815(4) 0.6086(3) 0.0298(14) Uani 1 1 d . . . . .
H40A H 0.377144 0.903653 0.655408 0.036 Uiso 1 1 calc R . . . .
H40B H 0.285274 0.907832 0.588763 0.036 Uiso 1 1 calc R . . . .
C28 C -0.0493(6) 0.7559(4) 0.5099(3) 0.0319(15) Uani 1 1 d . . . . .
H28 H -0.037250 0.765297 0.464566 0.038 Uiso 1 1 calc R . . . .
C36 C 0.2644(5) 0.4828(4) 0.9124(3) 0.0304(14) Uani 1 1 d . . . . .
H36 H 0.311533 0.436556 0.923452 0.036 Uiso 1 1 calc R . . . .
C2 C -0.0202(5) 0.9332(4) 0.7146(3) 0.0259(13) Uani 1 1 d . . . . .
H2 H -0.068302 0.953676 0.676225 0.031 Uiso 1 1 calc R . . . .
C37 C 0.1957(6) 0.5066(4) 0.9556(3) 0.0336(16) Uani 1 1 d . . . . .
H37 H 0.194938 0.476038 0.996718 0.040 Uiso 1 1 calc R . . . .
C43 C 0.3871(6) 0.7551(4) 0.5523(3) 0.0359(16) Uani 1 1 d . . . . .
H43A H 0.333498 0.718938 0.523949 0.043 Uiso 1 1 calc R . . . .
H43B H 0.451069 0.720658 0.568795 0.043 Uiso 1 1 calc R . . . .
C18 C 0.6423(5) 0.5862(4) 0.7426(3) 0.0246(13) Uani 1 1 d . . . . .
C42 C 0.4153(7) 0.8294(5) 0.5111(4) 0.047(2) Uani 1 1 d . . . . .
H42A H 0.479177 0.817565 0.490522 0.056 Uiso 1 1 calc R . . . .
H42B H 0.355531 0.844689 0.474337 0.056 Uiso 1 1 calc R . . . .
H7 H 0.351(4) 0.891(3) 0.825(3) 0.007(13) Uiso 1 1 d . . . . .
H33 H 0.041(5) 0.626(3) 0.741(3) 0.009(13) Uiso 1 1 d . . . . .
H20 H 0.466(6) 0.516(5) 0.661(4) 0.05(2) 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
Ho1 O1 2.328(4) . ?
Ho1 N5 2.418(5) . ?
Ho1 N4 2.390(5) . ?
Ho1 N2 2.397(4) . ?
Ho1 N1 2.371(5) . ?
Ho1 N6 2.401(5) . ?
Ho1 N3 2.372(5) . ?
Ho1 C20 2.812(6) . ?
Ho1 C7 2.816(6) . ?
Ho1 C33 2.820(6) . ?
F7 C22 1.362(7) . ?
F12 C35 1.356(7) . ?
F8 C26 1.352(7) . ?
F4 C13 1.353(6) . ?
F2 C5 1.357(7) . ?
F5 C14 1.353(7) . ?
F3 C9 1.352(7) . ?
F1 C1 1.362(7) . ?
F10 C31 1.353(7) . ?
F9 C27 1.357(7) . ?
F6 C18 1.360(6) . ?
F11 C39 1.345(7) . ?
O1 C40 1.461(7) . ?
O1 C43 1.443(8) . ?
N5 C32 1.385(7) . ?
N5 C33 1.320(7) . ?
N4 C20 1.332(8) . ?
N4 C21 1.396(7) . ?
N2 C7 1.327(7) . ?
N2 C8 1.392(7) . ?
N1 C7 1.324(7) . ?
N1 C6 1.382(7) . ?
N6 C33 1.315(7) . ?
N6 C34 1.407(7) . ?
N3 C20 1.334(7) . ?
N3 C19 1.381(7) . ?
C9 C8 1.398(8) . ?
C9 C10 1.384(8) . ?
C13 C8 1.382(9) . ?
C13 C12 1.381(8) . ?
C32 C27 1.390(8) . ?
C32 C31 1.395(9) . ?
C19 C14 1.394(8) . ?
C19 C18 1.396(9) . ?
C21 C26 1.385(8) . ?
C21 C22 1.391(8) . ?
C23 C22 1.359(8) . ?
C23 C24 1.392(9) . ?
C34 C39 1.395(9) . ?
C34 C35 1.382(8) . ?
C16 C15 1.392(9) . ?
C16 C17 1.385(9) . ?
C6 C1 1.400(8) . ?
C6 C5 1.384(9) . ?
C27 C28 1.380(8) . ?
C14 C15 1.377(8) . ?
C26 C25 1.391(8) . ?
C1 C2 1.373(9) . ?
C5 C4 1.370(9) . ?
C10 C11 1.371(10) . ?
C31 C30 1.366(9) . ?
C39 C38 1.371(9) . ?
C4 C3 1.376(9) . ?
C41 C40 1.504(9) . ?
C41 C42 1.512(11) . ?
C12 C11 1.387(9) . ?
C30 C29 1.379(10) . ?
C38 C37 1.375(10) . ?
C25 C24 1.377(9) . ?
C35 C36 1.367(9) . ?
C17 C18 1.370(8) . ?
C29 C28 1.393(10) . ?
C3 C2 1.391(9) . ?
C36 C37 1.381(10) . ?
C43 C42 1.513(10) . ?

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 Ho1 N5 104.47(15) . . ?
O1 Ho1 N4 85.31(15) . . ?
O1 Ho1 N2 85.57(15) . . ?
O1 Ho1 N1 89.39(16) . . ?
O1 Ho1 N6 160.04(16) . . ?
O1 Ho1 N3 101.38(16) . . ?
O1 Ho1 C20 93.33(15) . . ?
O1 Ho1 C7 91.12(16) . . ?
O1 Ho1 C33 132.33(16) . . ?
N5 Ho1 C20 114.34(17) . . ?
N5 Ho1 C7 105.30(16) . . ?
N5 Ho1 C33 27.86(16) . . ?
N4 Ho1 N5 90.33(17) . . ?
N4 Ho1 N2 136.33(17) . . ?
N4 Ho1 N6 94.50(17) . . ?
N4 Ho1 C20 28.20(16) . . ?
N4 Ho1 C7 164.37(17) . . ?
N4 Ho1 C33 92.52(17) . . ?
N2 Ho1 N5 133.27(16) . . ?
N2 Ho1 N6 107.61(16) . . ?
N2 Ho1 C20 110.36(16) . . ?
N2 Ho1 C7 28.04(16) . . ?
N2 Ho1 C33 124.09(17) . . ?
N1 Ho1 N5 78.80(16) . . ?
N1 Ho1 N4 166.33(16) . . ?
N1 Ho1 N2 55.43(17) . . ?
N1 Ho1 N6 86.21(17) . . ?
N1 Ho1 N3 137.17(16) . . ?
N1 Ho1 C20 165.31(16) . . ?
N1 Ho1 C7 27.91(16) . . ?
N1 Ho1 C33 81.76(17) . . ?
N6 Ho1 N5 55.58(16) . . ?
N6 Ho1 C20 95.85(17) . . ?
N6 Ho1 C7 94.01(17) . . ?
N6 Ho1 C33 27.72(16) . . ?
N3 Ho1 N5 135.54(17) . . ?
N3 Ho1 N4 56.42(16) . . ?
N3 Ho1 N2 83.92(16) . . ?
N3 Ho1 N6 95.02(17) . . ?
N3 Ho1 C20 28.22(15) . . ?
N3 Ho1 C7 109.73(16) . . ?
N3 Ho1 C33 116.73(17) . . ?
C20 Ho1 C7 137.48(16) . . ?
C20 Ho1 C33 106.66(17) . . ?
C7 Ho1 C33 101.07(17) . . ?
C40 O1 Ho1 124.4(3) . . ?
C43 O1 Ho1 125.2(4) . . ?
C43 O1 C40 109.1(5) . . ?
C32 N5 Ho1 144.0(4) . . ?
C33 N5 Ho1 93.3(4) . . ?
C33 N5 C32 122.7(5) . . ?
C20 N4 Ho1 93.8(3) . . ?
C20 N4 C21 118.3(5) . . ?
C21 N4 Ho1 146.7(4) . . ?
C7 N2 Ho1 93.8(3) . . ?
C7 N2 C8 121.9(5) . . ?
C8 N2 Ho1 142.9(4) . . ?
C7 N1 Ho1 95.1(3) . . ?
C7 N1 C6 121.8(5) . . ?
C6 N1 Ho1 138.0(4) . . ?
C33 N6 Ho1 94.2(4) . . ?
C33 N6 C34 118.3(5) . . ?
C34 N6 Ho1 147.5(4) . . ?
C20 N3 Ho1 94.5(4) . . ?
C20 N3 C19 121.0(5) . . ?
C19 N3 Ho1 144.3(4) . . ?
N4 C20 Ho1 58.0(3) . . ?
N4 C20 N3 115.2(5) . . ?
N3 C20 Ho1 57.3(3) . . ?
F3 C9 C8 117.9(5) . . ?
F3 C9 C10 119.1(5) . . ?
C10 C9 C8 122.9(6) . . ?
N2 C7 Ho1 58.1(3) . . ?
N1 C7 Ho1 57.0(3) . . ?
N1 C7 N2 113.5(5) . . ?
F4 C13 C8 117.8(5) . . ?
F4 C13 C12 117.6(6) . . ?
C12 C13 C8 124.5(6) . . ?
N5 C32 C27 118.5(5) . . ?
N5 C32 C31 126.9(5) . . ?
C27 C32 C31 114.3(5) . . ?
N2 C8 C9 125.6(6) . . ?
C13 C8 N2 119.6(5) . . ?
C13 C8 C9 114.7(5) . . ?
N3 C19 C14 120.5(5) . . ?
N3 C19 C18 126.2(5) . . ?
C14 C19 C18 113.0(5) . . ?
N5 C33 Ho1 58.9(3) . . ?
N6 C33 Ho1 58.1(3) . . ?
N6 C33 N5 116.9(5) . . ?
C26 C21 N4 121.7(5) . . ?
C26 C21 C22 114.3(5) . . ?
C22 C21 N4 124.0(5) . . ?
C22 C23 C24 118.5(6) . . ?
C39 C34 N6 123.2(5) . . ?
C35 C34 N6 121.6(6) . . ?
C35 C34 C39 115.2(5) . . ?
C17 C16 C15 119.0(6) . . ?
N1 C6 C1 119.3(5) . . ?
N1 C6 C5 126.0(5) . . ?
C5 C6 C1 114.2(6) . . ?
F9 C27 C32 117.2(5) . . ?
F9 C27 C28 118.1(6) . . ?
C28 C27 C32 124.7(6) . . ?
F5 C14 C19 117.0(5) . . ?
F5 C14 C15 118.2(5) . . ?
C15 C14 C19 124.7(6) . . ?
F8 C26 C21 118.1(5) . . ?
F8 C26 C25 118.1(5) . . ?
C21 C26 C25 123.7(6) . . ?
F1 C1 C6 117.1(5) . . ?
F1 C1 C2 118.3(5) . . ?
C2 C1 C6 124.5(6) . . ?
F2 C5 C6 117.1(6) . . ?
F2 C5 C4 118.9(6) . . ?
C4 C5 C6 124.0(6) . . ?
C14 C15 C16 119.0(6) . . ?
C11 C10 C9 119.5(6) . . ?
F10 C31 C32 118.3(5) . . ?
F10 C31 C30 118.2(6) . . ?
C30 C31 C32 123.4(6) . . ?
F11 C39 C34 118.0(5) . . ?
F11 C39 C38 118.7(6) . . ?
C38 C39 C34 123.3(6) . . ?
F7 C22 C21 116.5(5) . . ?
C23 C22 F7 118.7(6) . . ?
C23 C22 C21 124.8(6) . . ?
C5 C4 C3 118.9(6) . . ?
C40 C41 C42 102.7(6) . . ?
C13 C12 C11 118.1(6) . . ?
C31 C30 C29 119.8(7) . . ?
C39 C38 C37 118.6(6) . . ?
C24 C25 C26 118.4(6) . . ?
C25 C24 C23 120.2(5) . . ?
F12 C35 C34 117.4(5) . . ?
F12 C35 C36 118.8(6) . . ?
C36 C35 C34 123.7(6) . . ?
C18 C17 C16 119.2(6) . . ?
C30 C29 C28 120.0(6) . . ?
C10 C11 C12 120.2(6) . . ?
C4 C3 C2 120.7(6) . . ?
O1 C40 C41 104.4(5) . . ?
C27 C28 C29 117.7(6) . . ?
C35 C36 C37 118.5(6) . . ?
C1 C2 C3 117.5(6) . . ?
C38 C37 C36 120.7(6) . . ?
O1 C43 C42 106.5(6) . . ?
F6 C18 C19 116.5(5) . . ?
F6 C18 C17 118.4(6) . . ?
C17 C18 C19 125.0(5) . . ?
C41 C42 C43 102.3(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 2024723'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-10-06
_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         'C26 H14 Ag2 F8 N4, 3(C4 H8 O)'
_chemical_formula_sum            'C38 H38 Ag2 F8 N4 O3'
_chemical_formula_weight         966.46
_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'
Ag Ag -0.8971 1.1015 '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'
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           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.8160(18)
_cell_length_b                   17.452(4)
_cell_length_c                   12.068(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.20(3)
_cell_angle_gamma                90
_cell_volume                     1827.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    1.157
_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    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.891
_exptl_transmission_factor_min   0.801
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11892
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         3.975
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.949
_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                1810
_reflns_number_total             1835
_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    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.055
_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)+(0.0109P)²+8.9443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0690
_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. Others
 Fixed Sof: O1(0.25) H9AA(0.6) H9AB(0.6) H9BC(0.4) H9BD(0.4) C10B(0.6)
 H10A(0.6) H10B(0.6) C10A(0.4) H10C(0.4) H10D(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9AA,H9AB), C9(H9BC,H9BD), C10B(H10A,H10B), C10A(H10C,H10D)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C3(H3), C2(H2)
;
_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
Ag1 Ag 0.52422(3) 0.500000 0.11728(2) 0.01797(12) Uani 1 2 d S T P . .
F2 F 0.76192(19) 0.41493(9) 0.27092(13) 0.0281(3) Uani 1 1 d . . . . .
F1 F 0.35209(18) 0.24669(10) 0.13751(13) 0.0284(4) Uani 1 1 d . . . . .
N1 N 0.5296(2) 0.37808(12) 0.09773(16) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.500000 0.3425(2) 0.000000 0.0175(6) Uani 1 2 d S T P . .
H7 H 0.499997 0.288073 -0.000001 0.021 Uiso 1 2 calc RS T P . .
C6 C 0.5582(3) 0.33269(14) 0.1960(2) 0.0187(5) Uani 1 1 d . . . . .
O2 O 0.3809(4) 0.500000 0.2991(3) 0.0418(8) Uani 1 2 d S T P C .
C1 C 0.4731(3) 0.26878(15) 0.2176(2) 0.0217(5) Uani 1 1 d . . . . .
C5 C 0.6756(3) 0.35285(15) 0.2850(2) 0.0217(5) Uani 1 1 d . . . . .
C4 C 0.7088(3) 0.31354(16) 0.3852(2) 0.0248(5) Uani 1 1 d . . . . .
H4 H 0.789992 0.329917 0.442844 0.030 Uiso 1 1 calc R . . . .
C3 C 0.6212(3) 0.24938(17) 0.4004(2) 0.0268(6) Uani 1 1 d . . . . .
H3 H 0.642830 0.221292 0.468853 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5025(3) 0.22642(16) 0.3161(2) 0.0253(5) Uani 1 1 d . . . . .
H2 H 0.442374 0.182501 0.325499 0.030 Uiso 1 1 calc R . . . .
C8 C 0.3970(5) 0.0409(2) 0.5135(4) 0.0577(10) Uani 1 1 d . . . . .
H8A H 0.307435 0.055440 0.455576 0.069 Uiso 1 1 calc R . . . .
H8B H 0.369317 0.055441 0.586637 0.069 Uiso 1 1 calc R . . . .
O1 O 0.500000 0.0861(4) 0.500000 0.0435(17) Uani 0.5 2 d S T P . .
C9 C 0.3041(8) 0.4342(3) 0.3281(8) 0.097(2) Uani 1 1 d . . . . .
H9AA H 0.361043 0.411159 0.398229 0.117 Uiso 0.6 1 calc R . . A 1
H9AB H 0.295142 0.395574 0.267181 0.117 Uiso 0.6 1 calc R . . A 1
H9BC H 0.377340 0.395215 0.365418 0.117 Uiso 0.4 1 calc R . . B 2
H9BD H 0.238019 0.411170 0.261514 0.117 Uiso 0.4 1 calc R . . B 2
C10B C 0.1427(9) 0.4609(4) 0.3449(8) 0.0511(15) Uani 0.6 1 d . . . C 1
H10A H 0.062927 0.441353 0.283291 0.061 Uiso 0.6 1 calc R . . C 1
H10B H 0.120228 0.441355 0.417311 0.061 Uiso 0.6 1 calc R . . C 1
C10A C 0.1982(12) 0.4725(6) 0.4181(11) 0.049(2) Uani 0.4 1 d . . . C 2
H10C H 0.090617 0.454116 0.397514 0.059 Uiso 0.4 1 calc R . . C 2
H10D H 0.239178 0.454119 0.495163 0.059 Uiso 0.4 1 calc R . . C 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
Ag1 Ag1 2.7870(8) 5_665 ?
Ag1 N1 2.142(2) 6_565 ?
Ag1 N1 2.142(2) . ?
F2 C5 1.352(3) . ?
F1 C1 1.362(3) . ?
N1 C7 1.317(3) . ?
N1 C6 1.411(3) . ?
C6 C1 1.394(4) . ?
C6 C5 1.398(4) . ?
O2 C9 1.408(5) . ?
O2 C9 1.408(5) 6_565 ?
C1 C2 1.384(4) . ?
C5 C4 1.376(4) . ?
C4 C3 1.391(4) . ?
C3 C2 1.384(4) . ?
C8 C8 1.428(8) 6 ?
C8 O1 1.236(6) . ?
C9 C10B 1.544(8) . ?
C9 C10A 1.690(12) . ?
C10B C10B 1.364(15) 6_565 ?
C10A C10A 0.96(2) 6_565 ?

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
N1 Ag1 Ag1 83.72(5) 6_565 5_665 ?
N1 Ag1 Ag1 83.72(5) . 5_665 ?
N1 Ag1 N1 166.66(11) 6_565 . ?
C7 N1 Ag1 124.19(18) . . ?
C7 N1 C6 117.7(2) . . ?
C6 N1 Ag1 117.97(16) . . ?
N1 C7 N1 123.8(3) . 2_655 ?
C1 C6 N1 125.8(2) . . ?
C1 C6 C5 114.1(2) . . ?
C5 C6 N1 120.1(2) . . ?
C9 O2 C9 109.3(5) . 6_565 ?
F1 C1 C6 118.3(2) . . ?
F1 C1 C2 117.5(2) . . ?
C2 C1 C6 124.2(2) . . ?
F2 C5 C6 117.5(2) . . ?
F2 C5 C4 118.2(2) . . ?
C4 C5 C6 124.2(2) . . ?
C5 C4 C3 118.8(3) . . ?
C2 C3 C4 120.0(2) . . ?
C3 C2 C1 118.6(3) . . ?
O1 C8 C8 129.7(3) . 6 ?
C8 O1 C8 100.6(6) . 2_656 ?
O2 C9 C10B 106.3(4) . . ?
O2 C9 C10A 100.5(5) . . ?
C10B C10B C9 107.6(3) 6_565 . ?
C10A C10A C9 113.3(3) 6_565 . ?

_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 2024731'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2020-08-21
_audit_creation_method           
;
Olex2 1.3
(compiled Sep 10 2019 10:52:38 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H90 N8 O4 Yb2'
_chemical_formula_sum            'C70 H90 N8 O4 Yb2'
_chemical_formula_weight         1453.57
_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'
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'
Yb Yb -0.3850 5.5486 '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                   12.250(3)
_cell_length_b                   15.840(3)
_cell_length_c                   17.389(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.37(3)
_cell_angle_gamma                90
_cell_volume                     3319.1(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    289
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.646
_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    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_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  0.0879
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45312
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.042
_diffrn_reflns_theta_min         2.281
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_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                5210
_reflns_number_total             6495
_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 n/a (Burla et al.,  2007)'
_refine_diff_density_max         1.558
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6495
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.056
_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)+(0.0625P)²+4.8021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Yb1, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, Yb1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Yb1 \\sim O1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O1) \\sim Ueq, Uanis(Yb1) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 N4, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Yb1, O2, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O1(0.4) O1A(0.6)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C23(H23), C2(H2), C9(H9)
6.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C7(H7), C19(H19), C21(H21), C20(H20), C26(H26), C6(H6), C5(H5),
 C27(H27), C30(H30), C35(H35), C31(H31), C28(H28), C29(H29), C34(H34), C33(H33),
  C32(H32)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C11(H11A,H11B,
 H11C), C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C24(H24A,
 H24B,H24C)
;
_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
Yb1 Yb 0.51495(2) 0.52116(2) 0.58985(2) 0.03456(10) Uani 1 1 d . U . . .
N2 N 0.5435(4) 0.6696(3) 0.6232(3) 0.0314(9) Uani 1 1 d . . . . .
N1 N 0.4270(4) 0.5946(3) 0.6848(2) 0.0322(10) Uani 1 1 d . . . . .
N4 N 0.6865(4) 0.4881(3) 0.6832(3) 0.0401(11) Uani 1 1 d . . . . .
N3 N 0.4474(4) 0.3992(3) 0.6505(3) 0.0409(11) Uani 1 1 d . . . . .
C13 C 0.4659(4) 0.6680(3) 0.6679(3) 0.0308(11) Uani 1 1 d . . . . .
H13 H 0.439336 0.718853 0.686976 0.037 Uiso 1 1 calc R U . . .
O1 O 0.613(2) 0.4953(12) 0.5061(16) 0.057(5) Uani 0.4 1 d . U P A 1
C14 C 0.5757(5) 0.7458(3) 0.5924(3) 0.0312(11) Uani 1 1 d . . . . .
O2 O 0.5914(5) 0.4299(4) 0.5173(3) 0.0674(14) Uani 1 1 d . . . . .
C15 C 0.4985(5) 0.8006(3) 0.5491(3) 0.0381(13) Uani 1 1 d . . . . .
C12 C 0.3450(4) 0.5866(3) 0.7331(3) 0.0326(11) Uani 1 1 d . . . . .
C22 C 0.6903(5) 0.7632(4) 0.6015(3) 0.0366(12) Uani 1 1 d . . . . .
C8 C 0.3734(5) 0.6002(4) 0.8143(3) 0.0387(12) Uani 1 1 d . . . . .
C4 C 0.2402(5) 0.5564(4) 0.7002(3) 0.0398(13) Uani 1 1 d . . . . .
C7 C 0.2941(6) 0.5826(4) 0.8605(4) 0.0484(15) Uani 1 1 d . . . . .
H7 H 0.312126 0.591647 0.915297 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3754(5) 0.7813(4) 0.5285(3) 0.0434(14) Uani 1 1 d . . . . .
H16 H 0.364122 0.722931 0.547596 0.052 Uiso 1 1 calc R U . . .
C19 C 0.5382(6) 0.8754(4) 0.5204(4) 0.0478(15) Uani 1 1 d . . . . .
H19 H 0.486440 0.914289 0.492917 0.057 Uiso 1 1 calc R U . . .
C23 C 0.7742(5) 0.7037(4) 0.6475(4) 0.0452(14) Uani 1 1 d . . . . .
H23 H 0.737809 0.647246 0.648037 0.054 Uiso 1 1 calc R U . . .
C2 C 0.2062(5) 0.5423(4) 0.6127(4) 0.0487(15) Uani 1 1 d . . . . .
H2 H 0.275372 0.529459 0.591976 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7244(6) 0.8379(4) 0.5707(4) 0.0476(15) Uani 1 1 d . . . . .
H21 H 0.801377 0.850446 0.577190 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4878(5) 0.6340(4) 0.8542(4) 0.0454(14) Uani 1 1 d . . . . .
H9 H 0.534872 0.638841 0.812958 0.054 Uiso 1 1 calc R U . . .
C20 C 0.6485(7) 0.8938(4) 0.5309(4) 0.0546(18) Uani 1 1 d . . . . .
H20 H 0.672889 0.944921 0.510812 0.065 Uiso 1 1 calc R U . . .
C26 C 0.4410(6) 0.3939(4) 0.7281(4) 0.0514(16) Uani 1 1 d . . . . .
H26 H 0.476407 0.436475 0.762238 0.062 Uiso 1 1 calc R U . . .
C6 C 0.1907(6) 0.5525(5) 0.8286(4) 0.0523(16) Uani 1 1 d . . . . .
H6 H 0.138102 0.540795 0.861151 0.063 Uiso 1 1 calc R U . . .
C5 C 0.1636(5) 0.5395(4) 0.7490(4) 0.0481(15) Uani 1 1 d . . . . .
H5 H 0.092034 0.518756 0.727037 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3868(7) 0.3309(5) 0.7592(5) 0.068(2) Uani 1 1 d . . . . .
H27 H 0.379095 0.331853 0.812582 0.081 Uiso 1 1 calc R U . . .
C30 C 0.4034(7) 0.3342(4) 0.6062(4) 0.0606(19) Uani 1 1 d . . . . .
H30 H 0.404561 0.335447 0.551730 0.073 Uiso 1 1 calc R U . . .
C35 C 0.7669(6) 0.4387(5) 0.6586(4) 0.0565(16) Uani 1 1 d . . . . .
H35 H 0.755052 0.417335 0.606711 0.068 Uiso 1 1 calc R U . . .
C3 C 0.1578(6) 0.6218(5) 0.5731(5) 0.066(2) Uani 1 1 d . . . . .
H3A H 0.084476 0.632059 0.586287 0.099 Uiso 1 1 calc R U . . .
H3B H 0.150642 0.615523 0.516312 0.099 Uiso 1 1 calc R U . . .
H3C H 0.206782 0.669531 0.590778 0.099 Uiso 1 1 calc R U . . .
C31 C 0.7138(8) 0.5153(5) 0.7575(4) 0.0612(18) Uani 1 1 d . . . . .
H31 H 0.660842 0.544623 0.781211 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3056(6) 0.8412(4) 0.5689(4) 0.0520(16) Uani 1 1 d . . . . .
H17A H 0.326146 0.834591 0.625682 0.078 Uiso 1 1 calc R U . . .
H17B H 0.226800 0.827875 0.552320 0.078 Uiso 1 1 calc R U . . .
H17C H 0.319324 0.899595 0.554524 0.078 Uiso 1 1 calc R U . . .
C18 C 0.3335(6) 0.7819(5) 0.4399(4) 0.0593(18) Uani 1 1 d . . . . .
H18A H 0.339663 0.839056 0.419659 0.089 Uiso 1 1 calc R U . . .
H18B H 0.255697 0.763876 0.428871 0.089 Uiso 1 1 calc R U . . .
H18C H 0.378333 0.743019 0.414639 0.089 Uiso 1 1 calc R U . . .
C11 C 0.5457(7) 0.5710(6) 0.9161(4) 0.066(2) Uani 1 1 d . . . . .
H11A H 0.508996 0.572149 0.961735 0.099 Uiso 1 1 calc R U . . .
H11B H 0.623794 0.586910 0.932008 0.099 Uiso 1 1 calc R U . . .
H11C H 0.540977 0.513986 0.893875 0.099 Uiso 1 1 calc R U . . .
C1 C 0.1275(8) 0.4683(6) 0.5909(5) 0.076(2) Uani 1 1 d . . . . .
H1A H 0.159422 0.417416 0.618089 0.115 Uiso 1 1 calc R U . . .
H1B H 0.116408 0.459093 0.534279 0.115 Uiso 1 1 calc R U . . .
H1C H 0.056051 0.480833 0.606179 0.115 Uiso 1 1 calc R U . . .
C10 C 0.4775(6) 0.7215(5) 0.8872(5) 0.068(2) Uani 1 1 d . . . . .
H10A H 0.439291 0.758637 0.845842 0.102 Uiso 1 1 calc R U . . .
H10B H 0.551679 0.744018 0.907278 0.102 Uiso 1 1 calc R U . . .
H10C H 0.434938 0.718492 0.929691 0.102 Uiso 1 1 calc R U . . .
C28 C 0.3450(8) 0.2681(6) 0.7123(5) 0.084(3) Uani 1 1 d . . . . .
H28 H 0.306088 0.223618 0.732209 0.101 Uiso 1 1 calc R U . . .
C25 C 0.8049(9) 0.7332(7) 0.7312(5) 0.098(3) Uani 1 1 d . . . . .
H25A H 0.839247 0.789142 0.732524 0.146 Uiso 1 1 calc R U . . .
H25B H 0.857413 0.693220 0.760837 0.146 Uiso 1 1 calc R U . . .
H25C H 0.737934 0.736238 0.754587 0.146 Uiso 1 1 calc R U . . .
C29 C 0.3572(8) 0.2666(5) 0.6360(5) 0.077(3) Uani 1 1 d . . . . .
H29 H 0.333710 0.218951 0.604151 0.092 Uiso 1 1 calc R U . . .
C34 C 0.8619(7) 0.4210(6) 0.7082(7) 0.081(2) Uani 1 1 d . . . . .
H34 H 0.915873 0.386829 0.690224 0.097 Uiso 1 1 calc R U . . .
C24 C 0.8777(7) 0.6920(7) 0.6120(6) 0.093(3) Uani 1 1 d . . . . .
H24A H 0.856813 0.670261 0.558642 0.139 Uiso 1 1 calc R U . . .
H24B H 0.927466 0.651698 0.643668 0.139 Uiso 1 1 calc R U . . .
H24C H 0.915557 0.746313 0.610958 0.139 Uiso 1 1 calc R U . . .
C33 C 0.8813(9) 0.4469(7) 0.7748(7) 0.093(3) Uani 1 1 d . . . . .
H33 H 0.944904 0.427097 0.809642 0.112 Uiso 1 1 calc R U . . .
C32 C 0.8170(12) 0.5006(7) 0.7985(7) 0.122(5) Uani 1 1 d . . . . .
H32 H 0.841993 0.530830 0.845538 0.146 Uiso 1 1 calc R U . . .
O1A O 0.6270(12) 0.5230(6) 0.5036(9) 0.039(2) Uani 0.6 1 d . . 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
Yb1 Yb1 3.1521(8) 3_666 ?
Yb1 N2 2.432(4) . ?
Yb1 N1 2.424(4) . ?
Yb1 N4 2.470(5) . ?
Yb1 N3 2.418(5) . ?
Yb1 O1 2.09(2) . ?
Yb1 O1 2.09(3) 3_666 ?
Yb1 O2 2.212(6) 3_666 ?
Yb1 O2 2.233(5) . ?
Yb1 O1A 2.208(13) . ?
Yb1 O1A 2.266(15) 3_666 ?
N2 C13 1.333(6) . ?
N2 C14 1.405(7) . ?
N1 C13 1.310(7) . ?
N1 C12 1.426(6) . ?
N4 C35 1.384(8) . ?
N4 C31 1.346(9) . ?
N3 C26 1.368(8) . ?
N3 C30 1.340(9) . ?
C13 H13 0.9500 . ?
O1 O2 1.097(19) . ?
C14 C15 1.399(8) . ?
C14 C22 1.412(8) . ?
O2 O1A 1.569(9) . ?
C15 C16 1.517(9) . ?
C15 C19 1.405(8) . ?
C12 C8 1.409(8) . ?
C12 C4 1.392(8) . ?
C22 C23 1.512(9) . ?
C22 C21 1.395(8) . ?
C8 C7 1.395(8) . ?
C8 C9 1.543(9) . ?
C4 C2 1.519(9) . ?
C4 C5 1.400(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.374(10) . ?
C16 H16 1.0000 . ?
C16 C17 1.531(9) . ?
C16 C18 1.533(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(10) . ?
C23 H23 1.0000 . ?
C23 C25 1.511(11) . ?
C23 C24 1.517(10) . ?
C2 H2 1.0000 . ?
C2 C3 1.506(10) . ?
C2 C1 1.521(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.377(10) . ?
C9 H9 1.0000 . ?
C9 C11 1.543(10) . ?
C9 C10 1.515(10) . ?
C20 H20 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.363(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.379(10) . ?
C5 H5 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.330(12) . ?
C30 H30 0.9500 . ?
C30 C29 1.356(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.348(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.355(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.361(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 H29 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.210(14) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.277(16) . ?
C32 H32 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
N2 Yb1 Yb1 115.34(10) . 3_666 ?
N2 Yb1 N4 88.83(15) . . ?
N1 Yb1 Yb1 142.22(11) . 3_666 ?
N1 Yb1 N2 55.70(14) . . ?
N1 Yb1 N4 94.81(16) . . ?
N4 Yb1 Yb1 122.68(12) . 3_666 ?
N3 Yb1 Yb1 105.95(12) . 3_666 ?
N3 Yb1 N2 135.61(15) . . ?
N3 Yb1 N1 81.79(15) . . ?
N3 Yb1 N4 82.01(17) . . ?
O1 Yb1 Yb1 41.1(6) 3_666 3_666 ?
O1 Yb1 Yb1 41.2(8) . 3_666 ?
O1 Yb1 N2 111.4(5) 3_666 . ?
O1 Yb1 N2 106.2(6) . . ?
O1 Yb1 N1 161.9(6) . . ?
O1 Yb1 N1 103.9(6) 3_666 . ?
O1 Yb1 N4 83.5(8) . . ?
O1 Yb1 N4 157.8(6) 3_666 . ?
O1 Yb1 N3 88.9(6) 3_666 . ?
O1 Yb1 N3 115.6(5) . . ?
O1 Yb1 O1 82.3(10) . 3_666 ?
O1 Yb1 O2 29.1(5) . . ?
O1 Yb1 O2 78.5(6) 3_666 . ?
O1 Yb1 O2 79.0(7) . 3_666 ?
O1 Yb1 O2 29.3(5) 3_666 3_666 ?
O1 Yb1 O1A 11.6(6) 3_666 3_666 ?
O1 Yb1 O1A 84.5(9) . 3_666 ?
O2 Yb1 Yb1 44.58(15) . 3_666 ?
O2 Yb1 Yb1 45.09(13) 3_666 3_666 ?
O2 Yb1 N2 134.74(18) . . ?
O2 Yb1 N2 84.23(18) 3_666 . ?
O2 Yb1 N1 97.98(17) 3_666 . ?
O2 Yb1 N1 168.06(18) . . ?
O2 Yb1 N4 158.49(19) 3_666 . ?
O2 Yb1 N4 80.82(19) . . ?
O2 Yb1 N3 116.9(2) 3_666 . ?
O2 Yb1 N3 86.58(19) . . ?
O2 Yb1 O2 89.7(2) 3_666 . ?
O2 Yb1 O1A 41.0(3) 3_666 3_666 ?
O2 Yb1 O1A 75.0(4) . 3_666 ?
O1A Yb1 N2 93.9(3) . . ?
O1A Yb1 N2 121.9(3) 3_666 . ?
O1A Yb1 N1 149.6(3) . . ?
O1A Yb1 N1 105.0(4) 3_666 . ?
O1A Yb1 N4 149.1(3) 3_666 . ?
O1A Yb1 N4 83.7(4) . . ?
O1A Yb1 N3 77.7(3) 3_666 . ?
O1A Yb1 N3 127.6(3) . . ?
O1A Yb1 O2 41.4(3) . . ?
O1A Yb1 O1A 90.4(5) . 3_666 ?
C13 N2 Yb1 92.0(3) . . ?
C13 N2 C14 121.1(4) . . ?
C14 N2 Yb1 141.1(3) . . ?
C13 N1 Yb1 92.8(3) . . ?
C13 N1 C12 122.2(4) . . ?
C12 N1 Yb1 143.6(3) . . ?
C35 N4 Yb1 119.0(4) . . ?
C31 N4 Yb1 126.7(5) . . ?
C31 N4 C35 114.2(6) . . ?
C26 N3 Yb1 124.3(4) . . ?
C30 N3 Yb1 119.8(4) . . ?
C30 N3 C26 115.6(5) . . ?
N2 C13 H13 120.9 . . ?
N1 C13 N2 118.2(5) . . ?
N1 C13 H13 120.9 . . ?
Yb1 O1 Yb1 97.7(10) . 3_666 ?
O2 O1 Yb1 81.4(15) . 3_666 ?
O2 O1 Yb1 82.6(12) . . ?
N2 C14 C22 117.8(5) . . ?
C15 C14 N2 122.0(5) . . ?
C15 C14 C22 120.1(5) . . ?
Yb1 O2 Yb1 90.3(2) 3_666 . ?
O1 O2 Yb1 69.3(15) . 3_666 ?
O1 O2 Yb1 68.3(12) . . ?
O1A O2 Yb1 68.5(6) . . ?
C14 C15 C16 123.3(5) . . ?
C14 C15 C19 118.0(6) . . ?
C19 C15 C16 118.6(6) . . ?
C8 C12 N1 120.2(5) . . ?
C4 C12 N1 118.9(5) . . ?
C4 C12 C8 120.5(5) . . ?
C14 C22 C23 120.4(5) . . ?
C21 C22 C14 118.9(6) . . ?
C21 C22 C23 120.7(5) . . ?
C12 C8 C9 123.0(5) . . ?
C7 C8 C12 118.3(5) . . ?
C7 C8 C9 118.7(5) . . ?
C12 C4 C2 121.9(5) . . ?
C12 C4 C5 119.0(5) . . ?
C5 C4 C2 119.0(6) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.6(6) . . ?
C6 C7 H7 119.2 . . ?
C15 C16 H16 107.4 . . ?
C15 C16 C17 112.3(5) . . ?
C15 C16 C18 112.0(5) . . ?
C17 C16 H16 107.4 . . ?
C17 C16 C18 110.1(5) . . ?
C18 C16 H16 107.4 . . ?
C15 C19 H19 118.9 . . ?
C20 C19 C15 122.2(6) . . ?
C20 C19 H19 118.9 . . ?
C22 C23 H23 107.5 . . ?
C22 C23 C24 113.6(6) . . ?
C25 C23 C22 110.2(6) . . ?
C25 C23 H23 107.5 . . ?
C25 C23 C24 110.4(7) . . ?
C24 C23 H23 107.5 . . ?
C4 C2 H2 107.1 . . ?
C4 C2 C1 114.3(6) . . ?
C3 C2 C4 110.5(6) . . ?
C3 C2 H2 107.1 . . ?
C3 C2 C1 110.5(7) . . ?
C1 C2 H2 107.1 . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.2(6) . . ?
C20 C21 H21 119.4 . . ?
C8 C9 H9 107.4 . . ?
C8 C9 C11 110.8(6) . . ?
C11 C9 H9 107.4 . . ?
C10 C9 C8 110.9(5) . . ?
C10 C9 H9 107.4 . . ?
C10 C9 C11 112.7(6) . . ?
C19 C20 C21 119.5(6) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
N3 C26 H26 118.2 . . ?
C27 C26 N3 123.6(7) . . ?
C27 C26 H26 118.2 . . ?
C7 C6 H6 120.2 . . ?
C7 C6 C5 119.7(6) . . ?
C5 C6 H6 120.2 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(6) . . ?
C6 C5 H5 119.6 . . ?
C26 C27 H27 121.1 . . ?
C28 C27 C26 117.8(8) . . ?
C28 C27 H27 121.1 . . ?
N3 C30 H30 118.7 . . ?
N3 C30 C29 122.6(7) . . ?
C29 C30 H30 118.7 . . ?
N4 C35 H35 120.0 . . ?
C34 C35 N4 120.0(7) . . ?
C34 C35 H35 120.0 . . ?
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 . . ?
N4 C31 H31 120.1 . . ?
N4 C31 C32 119.8(9) . . ?
C32 C31 H31 120.1 . . ?
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 . . ?
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 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(8) . . ?
C29 C28 H28 119.6 . . ?
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 . . ?
C30 C29 C28 119.1(8) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C35 C34 H34 118.7 . . ?
C33 C34 C35 122.7(10) . . ?
C33 C34 H34 118.7 . . ?
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 . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.5(11) . . ?
C32 C33 H33 119.7 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.1(10) . . ?
C33 C32 H32 119.5 . . ?
Yb1 O1A Yb1 89.6(5) . 3_666 ?
O2 O1A Yb1 67.7(5) . 3_666 ?
O2 O1A Yb1 70.2(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
Yb1 N2 C13 N1 11.2(5) . . . . ?
Yb1 N2 C14 C15 90.6(7) . . . . ?
Yb1 N2 C14 C22 -84.9(7) . . . . ?
Yb1 N1 C13 N2 -11.2(5) . . . . ?
Yb1 N1 C12 C8 124.6(6) . . . . ?
Yb1 N1 C12 C4 -48.6(8) . . . . ?
Yb1 N4 C35 C34 178.9(6) . . . . ?
Yb1 N4 C31 C32 -171.5(8) . . . . ?
Yb1 N3 C26 C27 169.1(6) . . . . ?
Yb1 N3 C30 C29 -175.4(7) . . . . ?
Yb1 O1 O2 Yb1 -99.0(7) 3_666 . . . ?
Yb1 O1 O2 Yb1 99.0(7) . . . 3_666 ?
Yb1 O2 O1A Yb1 98.0(3) 3_666 . . . ?
Yb1 O2 O1A Yb1 -98.0(3) . . . 3_666 ?
N2 C14 C15 C16 -2.9(8) . . . . ?
N2 C14 C15 C19 -179.9(5) . . . . ?
N2 C14 C22 C23 -3.7(7) . . . . ?
N2 C14 C22 C21 179.2(5) . . . . ?
N1 C12 C8 C7 -173.0(5) . . . . ?
N1 C12 C8 C9 7.3(8) . . . . ?
N1 C12 C4 C2 -7.8(8) . . . . ?
N1 C12 C4 C5 172.9(5) . . . . ?
N4 C35 C34 C33 -0.3(14) . . . . ?
N4 C31 C32 C33 -15.0(19) . . . . ?
N3 C26 C27 C28 5.2(12) . . . . ?
N3 C30 C29 C28 6.6(15) . . . . ?
C13 N2 C14 C15 -53.5(7) . . . . ?
C13 N2 C14 C22 131.0(5) . . . . ?
C13 N1 C12 C8 -73.0(7) . . . . ?
C13 N1 C12 C4 113.8(6) . . . . ?
C14 N2 C13 N1 169.5(5) . . . . ?
C14 C15 C16 C17 113.5(6) . . . . ?
C14 C15 C16 C18 -121.9(6) . . . . ?
C14 C15 C19 C20 2.7(9) . . . . ?
C14 C22 C23 C25 -94.6(8) . . . . ?
C14 C22 C23 C24 141.1(7) . . . . ?
C14 C22 C21 C20 -0.9(9) . . . . ?
C15 C14 C22 C23 -179.3(5) . . . . ?
C15 C14 C22 C21 3.6(8) . . . . ?
C15 C19 C20 C21 0.0(9) . . . . ?
C12 N1 C13 N2 179.1(5) . . . . ?
C12 C8 C7 C6 0.1(9) . . . . ?
C12 C8 C9 C11 -121.2(6) . . . . ?
C12 C8 C9 C10 112.8(7) . . . . ?
C12 C4 C2 C3 -88.2(7) . . . . ?
C12 C4 C2 C1 146.5(7) . . . . ?
C12 C4 C5 C6 0.2(10) . . . . ?
C22 C14 C15 C16 172.5(5) . . . . ?
C22 C14 C15 C19 -4.5(8) . . . . ?
C22 C21 C20 C19 -0.9(9) . . . . ?
C8 C12 C4 C2 179.0(5) . . . . ?
C8 C12 C4 C5 -0.3(9) . . . . ?
C8 C7 C6 C5 -0.2(11) . . . . ?
C4 C12 C8 C7 0.1(8) . . . . ?
C4 C12 C8 C9 -179.7(5) . . . . ?
C7 C8 C9 C11 59.0(8) . . . . ?
C7 C8 C9 C10 -67.0(8) . . . . ?
C7 C6 C5 C4 0.1(11) . . . . ?
C16 C15 C19 C20 -174.4(6) . . . . ?
C19 C15 C16 C17 -69.5(7) . . . . ?
C19 C15 C16 C18 55.0(7) . . . . ?
C23 C22 C21 C20 -177.9(6) . . . . ?
C2 C4 C5 C6 -179.2(6) . . . . ?
C21 C22 C23 C25 82.4(8) . . . . ?
C21 C22 C23 C24 -42.0(9) . . . . ?
C9 C8 C7 C6 179.9(6) . . . . ?
C26 N3 C30 C29 -1.1(11) . . . . ?
C26 C27 C28 C29 0.7(15) . . . . ?
C5 C4 C2 C3 91.2(7) . . . . ?
C5 C4 C2 C1 -34.2(9) . . . . ?
C27 C28 C29 C30 -6.3(16) . . . . ?
C30 N3 C26 C27 -4.9(10) . . . . ?
C35 N4 C31 C32 6.4(11) . . . . ?
C35 C34 C33 C32 -8.0(19) . . . . ?
C31 N4 C35 C34 0.8(10) . . . . ?
C34 C33 C32 C31 16(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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2024542'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-07-23
_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         'C43 H29 Dy F12 N6 O'
_chemical_formula_sum            'C43 H29 Dy F12 N6 O'
_chemical_formula_weight         1036.22
_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'
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                   12.807(3)
_cell_length_b                   15.953(3)
_cell_length_c                   19.959(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.06(3)
_cell_angle_gamma                90
_cell_volume                     4015.1(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.615
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    1.961
_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    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.822
_exptl_transmission_factor_min   0.754
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53465
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.615
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_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                7004
_reflns_number_total             8110
_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    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         1.551
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.043
_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)+(0.0570P)²+3.4187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0866
_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:
 C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C33(H33), C7(H7), C23(H23), C25(H25), C30(H30), C36(H36), C15(H15),
 C24(H24), C12(H12), C28(H28), C38(H38), C37(H37), C2(H2), C11(H11), C17(H17),
 C29(H29), C3(H3), C4(H4), C16(H16), C10(H10)
;
_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 0.30257(2) 0.28831(2) 0.70071(2) 0.01444(6) Uani 1 1 d . . . . .
F7 F 0.45300(15) 0.43566(12) 0.53510(9) 0.0219(4) Uani 1 1 d . . . . .
F8 F 0.11806(15) 0.46966(13) 0.59722(9) 0.0237(4) Uani 1 1 d . . . . .
F5 F 0.46971(16) 0.36525(14) 0.86012(9) 0.0269(4) Uani 1 1 d . . . . .
F4 F 0.32633(16) 0.49770(13) 0.80989(10) 0.0267(4) Uani 1 1 d . . . . .
F9 F 0.58090(17) 0.20768(13) 0.70105(10) 0.0284(5) Uani 1 1 d . . . . .
F11 F 0.19049(16) 0.15690(13) 0.87907(10) 0.0281(5) Uani 1 1 d . . . . .
F12 F 0.10505(16) 0.09755(13) 0.64483(10) 0.0258(4) Uani 1 1 d . . . . .
F10 F 0.48064(17) 0.16119(14) 0.91407(10) 0.0293(5) Uani 1 1 d . . . . .
F2 F -0.09874(18) 0.27885(14) 0.70745(12) 0.0340(5) Uani 1 1 d . . . . .
F3 F 0.06369(17) 0.31728(14) 0.86507(10) 0.0294(5) Uani 1 1 d . . . . .
F6 F 0.63912(17) 0.42172(16) 0.67417(10) 0.0353(5) Uani 1 1 d . . . . .
F1 F 0.12933(18) 0.27998(14) 0.54603(11) 0.0335(5) Uani 1 1 d . . . . .
O1 O 0.3453(2) 0.20973(14) 0.60878(11) 0.0218(5) Uani 1 1 d . . . . .
N1 N 0.1112(2) 0.30269(17) 0.67644(13) 0.0181(6) Uani 1 1 d . . . . .
N6 N 0.2482(2) 0.16138(17) 0.74829(14) 0.0196(6) Uani 1 1 d . . . . .
N5 N 0.4197(2) 0.19200(17) 0.77173(13) 0.0181(6) Uani 1 1 d . . . . .
N3 N 0.4499(2) 0.38274(17) 0.72245(13) 0.0176(6) Uani 1 1 d . . . . .
N4 N 0.3230(2) 0.40980(17) 0.63196(12) 0.0164(5) Uani 1 1 d . . . . .
N2 N 0.1984(2) 0.36055(17) 0.77325(13) 0.0182(5) Uani 1 1 d . . . . .
C20 C 0.4156(3) 0.4306(2) 0.66919(15) 0.0172(6) Uani 1 1 d . . . . .
H20 H 0.455154 0.477393 0.658090 0.021 Uiso 1 1 calc R . . . .
C32 C 0.5242(3) 0.1827(2) 0.80515(16) 0.0182(6) Uani 1 1 d . . . . .
C19 C 0.5472(3) 0.39688(19) 0.76463(15) 0.0166(6) Uani 1 1 d . . . . .
C33 C 0.3401(3) 0.1472(2) 0.78784(16) 0.0202(7) Uani 1 1 d . . . . .
H33 H 0.348730 0.108556 0.824577 0.024 Uiso 1 1 calc R . . . .
C21 C 0.2883(3) 0.4523(2) 0.57017(15) 0.0163(6) Uani 1 1 d . . . . .
C31 C 0.5571(3) 0.1678(2) 0.87493(17) 0.0210(7) Uani 1 1 d . . . . .
C7 C 0.1069(3) 0.3467(2) 0.73215(16) 0.0185(6) Uani 1 1 d . . . . .
H7 H 0.041711 0.367296 0.742143 0.022 Uiso 1 1 calc R . . . .
C34 C 0.1537(3) 0.1269(2) 0.76163(16) 0.0193(7) Uani 1 1 d . . . . .
C14 C 0.5580(3) 0.3855(2) 0.83541(16) 0.0201(7) Uani 1 1 d . . . . .
C6 C 0.0206(3) 0.28277(19) 0.62946(17) 0.0195(7) Uani 1 1 d . . . . .
C26 C 0.1851(3) 0.4806(2) 0.55202(15) 0.0183(6) Uani 1 1 d . . . . .
C23 C 0.3177(3) 0.5032(2) 0.45949(16) 0.0211(7) Uani 1 1 d . . . . .
H23 H 0.364280 0.510102 0.427711 0.025 Uiso 1 1 calc R . . . .
C8 C 0.1965(3) 0.4043(2) 0.83435(16) 0.0194(7) Uani 1 1 d . . . . .
C5 C -0.0815(3) 0.2691(2) 0.64226(18) 0.0244(7) Uani 1 1 d . . . . .
C27 C 0.6071(3) 0.1917(2) 0.76912(17) 0.0210(7) Uani 1 1 d . . . . .
C39 C 0.0784(3) 0.0975(2) 0.70809(17) 0.0222(7) Uani 1 1 d . . . . .
C25 C 0.1464(3) 0.5208(2) 0.49116(17) 0.0212(7) Uani 1 1 d . . . . .
H25 H 0.075313 0.540318 0.481451 0.025 Uiso 1 1 calc R . . . .
C22 C 0.3522(2) 0.4644(2) 0.52116(16) 0.0179(6) Uani 1 1 d . . . . .
C18 C 0.6422(3) 0.4142(2) 0.74255(16) 0.0225(7) Uani 1 1 d . . . . .
C30 C 0.6617(3) 0.1612(2) 0.90561(18) 0.0260(8) Uani 1 1 d . . . . .
H30 H 0.679820 0.150433 0.953034 0.031 Uiso 1 1 calc R . . . .
C35 C 0.1217(3) 0.1257(2) 0.82496(17) 0.0217(7) Uani 1 1 d . . . . .
C36 C 0.0246(3) 0.0957(2) 0.83493(19) 0.0271(8) Uani 1 1 d . . . . .
H36 H 0.006865 0.095134 0.879198 0.032 Uiso 1 1 calc R . . . .
C1 C 0.0314(3) 0.2693(2) 0.56179(18) 0.0234(7) Uani 1 1 d . . . . .
C15 C 0.6528(3) 0.3926(2) 0.87944(17) 0.0249(7) Uani 1 1 d . . . . .
H15 H 0.655762 0.384721 0.926916 0.030 Uiso 1 1 calc R . . . .
C24 C 0.2146(3) 0.5318(2) 0.44465(16) 0.0222(7) Uani 1 1 d . . . . .
H24 H 0.190030 0.559070 0.402537 0.027 Uiso 1 1 calc R . . . .
C12 C 0.2639(3) 0.5171(2) 0.91296(17) 0.0257(8) Uani 1 1 d . . . . .
H12 H 0.310793 0.563115 0.924069 0.031 Uiso 1 1 calc R . . . .
C9 C 0.1301(3) 0.3833(2) 0.88028(17) 0.0232(7) Uani 1 1 d . . . . .
C28 C 0.7134(3) 0.1865(2) 0.79703(18) 0.0258(8) Uani 1 1 d . . . . .
H28 H 0.766538 0.193717 0.769759 0.031 Uiso 1 1 calc R . . . .
C38 C -0.0202(3) 0.0677(2) 0.71497(19) 0.0255(7) Uani 1 1 d . . . . .
H38 H -0.068822 0.048512 0.676575 0.031 Uiso 1 1 calc R . . . .
C37 C -0.0466(3) 0.0666(2) 0.77977(19) 0.0275(8) Uani 1 1 d . . . . .
H37 H -0.113699 0.045824 0.786051 0.033 Uiso 1 1 calc R . . . .
C13 C 0.2629(3) 0.4724(2) 0.85333(16) 0.0212(7) Uani 1 1 d . . . . .
C2 C -0.0503(3) 0.2449(2) 0.51099(18) 0.0307(8) Uani 1 1 d . . . . .
H2 H -0.038612 0.236923 0.465711 0.037 Uiso 1 1 calc R . . . .
C11 C 0.1953(3) 0.4935(2) 0.95608(18) 0.0307(8) Uani 1 1 d . . . . .
H11 H 0.194064 0.524360 0.996662 0.037 Uiso 1 1 calc R . . . .
C40 C 0.3550(3) 0.1188(2) 0.60851(18) 0.0275(8) Uani 1 1 d . . . . .
H40A H 0.286568 0.092366 0.588948 0.033 Uiso 1 1 calc R . . . .
H40B H 0.378355 0.097204 0.655227 0.033 Uiso 1 1 calc R . . . .
C17 C 0.7386(3) 0.4224(2) 0.78488(18) 0.0268(8) Uani 1 1 d . . . . .
H17 H 0.800685 0.435374 0.766932 0.032 Uiso 1 1 calc R . . . .
C29 C 0.7402(3) 0.1703(2) 0.86646(19) 0.0274(8) Uani 1 1 d . . . . .
H29 H 0.812625 0.165547 0.887056 0.033 Uiso 1 1 calc R . . . .
C3 C -0.1495(3) 0.2324(2) 0.5275(2) 0.0331(9) Uani 1 1 d . . . . .
H3 H -0.206893 0.215519 0.493346 0.040 Uiso 1 1 calc R . . . .
C4 C -0.1657(3) 0.2442(2) 0.5934(2) 0.0325(9) Uani 1 1 d . . . . .
H4 H -0.233785 0.235383 0.604974 0.039 Uiso 1 1 calc R . . . .
C16 C 0.7435(3) 0.4114(2) 0.85410(18) 0.0282(8) Uani 1 1 d . . . . .
H16 H 0.809338 0.416778 0.884184 0.034 Uiso 1 1 calc R . . . .
C10 C 0.1287(3) 0.4257(2) 0.94064(17) 0.0285(8) Uani 1 1 d . . . . .
H10 H 0.082883 0.408521 0.970699 0.034 Uiso 1 1 calc R . . . .
C41 C 0.4375(3) 0.1016(2) 0.5647(2) 0.0329(9) Uani 1 1 d . . . . .
H41A H 0.428078 0.045257 0.543791 0.039 Uiso 1 1 calc R . . . .
H41B H 0.510165 0.106330 0.591298 0.039 Uiso 1 1 calc R . . . .
C43 C 0.3864(3) 0.2447(3) 0.55102(19) 0.0335(9) Uani 1 1 d . . . . .
H43A H 0.449698 0.279793 0.566940 0.040 Uiso 1 1 calc R . . . .
H43B H 0.331943 0.279721 0.522712 0.040 Uiso 1 1 calc R . . . .
C42 C 0.4151(4) 0.1708(3) 0.5109(2) 0.0445(11) Uani 1 1 d . . . . .
H42A H 0.478684 0.182841 0.490502 0.053 Uiso 1 1 calc R . . . .
H42B H 0.355693 0.155211 0.474315 0.053 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
Dy1 O1 2.364(2) . ?
Dy1 N1 2.425(3) . ?
Dy1 N6 2.391(3) . ?
Dy1 N5 2.425(3) . ?
Dy1 N3 2.394(3) . ?
Dy1 N4 2.415(3) . ?
Dy1 N2 2.425(3) . ?
Dy1 C20 2.821(3) . ?
Dy1 C33 2.833(3) . ?
Dy1 C7 2.845(3) . ?
F7 C22 1.352(4) . ?
F8 C26 1.361(4) . ?
F5 C14 1.350(4) . ?
F4 C13 1.350(4) . ?
F9 C27 1.365(4) . ?
F11 C35 1.363(4) . ?
F12 C39 1.364(4) . ?
F10 C31 1.359(4) . ?
F2 C5 1.366(4) . ?
F3 C9 1.355(4) . ?
F6 C18 1.364(4) . ?
F1 C1 1.356(4) . ?
O1 C40 1.456(4) . ?
O1 C43 1.460(4) . ?
N1 C7 1.325(4) . ?
N1 C6 1.395(4) . ?
N6 C33 1.317(4) . ?
N6 C34 1.396(4) . ?
N5 C32 1.395(4) . ?
N5 C33 1.329(4) . ?
N3 C20 1.320(4) . ?
N3 C19 1.395(4) . ?
N4 C20 1.327(4) . ?
N4 C21 1.409(4) . ?
N2 C7 1.326(4) . ?
N2 C8 1.409(4) . ?
C32 C31 1.403(4) . ?
C32 C27 1.390(5) . ?
C19 C14 1.407(4) . ?
C19 C18 1.393(5) . ?
C21 C26 1.384(5) . ?
C21 C22 1.394(4) . ?
C31 C30 1.377(5) . ?
C34 C39 1.391(5) . ?
C34 C35 1.396(5) . ?
C14 C15 1.373(5) . ?
C6 C5 1.392(5) . ?
C6 C1 1.399(5) . ?
C26 C25 1.386(4) . ?
C23 C22 1.380(4) . ?
C23 C24 1.379(5) . ?
C8 C9 1.395(5) . ?
C8 C13 1.390(5) . ?
C5 C4 1.380(5) . ?
C27 C28 1.380(5) . ?
C39 C38 1.378(5) . ?
C25 C24 1.392(5) . ?
C18 C17 1.375(5) . ?
C30 C29 1.384(5) . ?
C35 C36 1.378(5) . ?
C36 C37 1.381(5) . ?
C1 C2 1.380(5) . ?
C15 C16 1.379(5) . ?
C12 C13 1.386(5) . ?
C12 C11 1.385(5) . ?
C9 C10 1.385(5) . ?
C28 C29 1.392(5) . ?
C38 C37 1.393(5) . ?
C2 C3 1.383(6) . ?
C11 C10 1.378(5) . ?
C40 C41 1.509(5) . ?
C17 C16 1.383(5) . ?
C3 C4 1.379(6) . ?
C41 C42 1.533(6) . ?
C43 C42 1.507(6) . ?

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 N1 104.95(9) . . ?
O1 Dy1 N6 88.97(9) . . ?
O1 Dy1 N5 85.08(9) . . ?
O1 Dy1 N3 101.10(9) . . ?
O1 Dy1 N4 85.52(8) . . ?
O1 Dy1 N2 160.33(9) . . ?
O1 Dy1 C20 93.22(8) . . ?
O1 Dy1 C33 91.02(9) . . ?
O1 Dy1 C7 132.63(9) . . ?
N1 Dy1 C20 114.80(9) . . ?
N1 Dy1 C33 104.77(9) . . ?
N1 Dy1 C7 27.67(9) . . ?
N6 Dy1 N1 78.77(9) . . ?
N6 Dy1 N5 54.87(9) . . ?
N6 Dy1 N3 137.38(9) . . ?
N6 Dy1 N4 166.69(9) . . ?
N6 Dy1 N2 86.36(9) . . ?
N6 Dy1 C20 165.03(9) . . ?
N6 Dy1 C33 27.58(9) . . ?
N6 Dy1 C7 82.01(9) . . ?
N5 Dy1 N1 132.65(9) . . ?
N5 Dy1 N2 107.51(9) . . ?
N5 Dy1 C20 110.54(9) . . ?
N5 Dy1 C33 27.93(9) . . ?
N5 Dy1 C7 123.90(9) . . ?
N3 Dy1 N1 135.54(9) . . ?
N3 Dy1 N5 84.56(9) . . ?
N3 Dy1 N4 55.80(9) . . ?
N3 Dy1 N2 95.22(9) . . ?
N3 Dy1 C20 27.80(9) . . ?
N3 Dy1 C33 110.16(9) . . ?
N3 Dy1 C7 116.78(9) . . ?
N4 Dy1 N1 90.94(9) . . ?
N4 Dy1 N5 136.34(9) . . ?
N4 Dy1 N2 94.78(9) . . ?
N4 Dy1 C20 28.01(9) . . ?
N4 Dy1 C33 164.27(9) . . ?
N4 Dy1 C7 92.83(9) . . ?
N2 Dy1 N1 55.38(9) . . ?
N2 Dy1 C20 96.21(9) . . ?
N2 Dy1 C33 93.61(9) . . ?
N2 Dy1 C7 27.72(9) . . ?
C20 Dy1 C33 137.48(9) . . ?
C20 Dy1 C7 106.97(9) . . ?
C33 Dy1 C7 100.74(9) . . ?
C40 O1 Dy1 124.25(19) . . ?
C40 O1 C43 109.6(3) . . ?
C43 O1 Dy1 125.1(2) . . ?
C7 N1 Dy1 94.1(2) . . ?
C7 N1 C6 122.2(3) . . ?
C6 N1 Dy1 143.7(2) . . ?
C33 N6 Dy1 95.2(2) . . ?
C33 N6 C34 122.1(3) . . ?
C34 N6 Dy1 137.0(2) . . ?
C32 N5 Dy1 142.3(2) . . ?
C33 N5 Dy1 93.4(2) . . ?
C33 N5 C32 122.7(3) . . ?
C20 N3 Dy1 94.4(2) . . ?
C20 N3 C19 121.9(3) . . ?
C19 N3 Dy1 143.5(2) . . ?
C20 N4 Dy1 93.28(19) . . ?
C20 N4 C21 118.9(3) . . ?
C21 N4 Dy1 146.5(2) . . ?
C7 N2 Dy1 94.04(19) . . ?
C7 N2 C8 118.1(3) . . ?
C8 N2 Dy1 147.9(2) . . ?
N3 C20 Dy1 57.76(17) . . ?
N3 C20 N4 116.4(3) . . ?
N4 C20 Dy1 58.71(16) . . ?
N5 C32 C31 126.1(3) . . ?
C27 C32 N5 119.8(3) . . ?
C27 C32 C31 114.0(3) . . ?
N3 C19 C14 120.4(3) . . ?
C18 C19 N3 125.4(3) . . ?
C18 C19 C14 113.9(3) . . ?
N6 C33 Dy1 57.19(17) . . ?
N6 C33 N5 114.0(3) . . ?
N5 C33 Dy1 58.68(17) . . ?
C26 C21 N4 121.8(3) . . ?
C26 C21 C22 115.0(3) . . ?
C22 C21 N4 123.1(3) . . ?
F10 C31 C32 117.5(3) . . ?
F10 C31 C30 118.8(3) . . ?
C30 C31 C32 123.7(3) . . ?
N1 C7 Dy1 58.24(17) . . ?
N1 C7 N2 116.5(3) . . ?
N2 C7 Dy1 58.24(17) . . ?
C39 C34 N6 119.7(3) . . ?
C39 C34 C35 114.6(3) . . ?
C35 C34 N6 125.5(3) . . ?
F5 C14 C19 117.1(3) . . ?
F5 C14 C15 119.3(3) . . ?
C15 C14 C19 123.6(3) . . ?
N1 C6 C1 118.2(3) . . ?
C5 C6 N1 127.6(3) . . ?
C5 C6 C1 114.1(3) . . ?
F8 C26 C21 118.0(3) . . ?
F8 C26 C25 118.1(3) . . ?
C21 C26 C25 124.0(3) . . ?
C24 C23 C22 119.0(3) . . ?
C9 C8 N2 123.7(3) . . ?
C13 C8 N2 121.4(3) . . ?
C13 C8 C9 115.0(3) . . ?
F2 C5 C6 118.0(3) . . ?
F2 C5 C4 117.9(3) . . ?
C4 C5 C6 124.0(3) . . ?
F9 C27 C32 117.2(3) . . ?
F9 C27 C28 117.8(3) . . ?
C28 C27 C32 125.0(3) . . ?
F12 C39 C34 117.3(3) . . ?
F12 C39 C38 118.3(3) . . ?
C38 C39 C34 124.4(3) . . ?
C26 C25 C24 118.2(3) . . ?
F7 C22 C21 117.7(3) . . ?
F7 C22 C23 118.7(3) . . ?
C23 C22 C21 123.5(3) . . ?
F6 C18 C19 117.4(3) . . ?
F6 C18 C17 118.2(3) . . ?
C17 C18 C19 124.4(3) . . ?
C31 C30 C29 119.1(3) . . ?
F11 C35 C34 117.4(3) . . ?
F11 C35 C36 119.1(3) . . ?
C36 C35 C34 123.5(3) . . ?
C35 C36 C37 119.2(3) . . ?
F1 C1 C6 117.2(3) . . ?
F1 C1 C2 118.6(3) . . ?
C2 C1 C6 124.2(4) . . ?
C14 C15 C16 119.4(3) . . ?
C23 C24 C25 120.2(3) . . ?
C11 C12 C13 118.8(3) . . ?
F3 C9 C8 118.1(3) . . ?
F3 C9 C10 118.1(3) . . ?
C10 C9 C8 123.8(3) . . ?
C27 C28 C29 117.9(3) . . ?
C39 C38 C37 118.2(3) . . ?
C36 C37 C38 120.2(3) . . ?
F4 C13 C8 117.8(3) . . ?
F4 C13 C12 118.8(3) . . ?
C12 C13 C8 123.3(3) . . ?
C1 C2 C3 118.4(4) . . ?
C10 C11 C12 120.6(3) . . ?
O1 C40 C41 104.6(3) . . ?
C18 C17 C16 118.7(3) . . ?
C30 C29 C28 120.3(3) . . ?
C4 C3 C2 120.4(3) . . ?
C3 C4 C5 118.9(4) . . ?
C15 C16 C17 120.0(3) . . ?
C11 C10 C9 118.5(3) . . ?
C40 C41 C42 102.2(3) . . ?
O1 C43 C42 106.0(3) . . ?
C43 C42 C41 102.9(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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2024727'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2020-08-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 F8 I N6 Tb, C7 H8'
_chemical_formula_sum            'C43 H32 F8 I N6 Tb'
_chemical_formula_weight         1070.56
_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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.232(2)
_cell_length_b                   13.487(3)
_cell_length_c                   13.952(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.14(3)
_cell_angle_gamma                90
_cell_volume                     2101.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2079
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      3.5
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.609154
_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    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27112
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         1.510
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.957
_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                3959
_reflns_number_total             3976
_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         2.397
_refine_diff_density_min         -3.422
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.0366(17)
_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   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.100
_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)+(0.0891P)²+0.6199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1250
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H21(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C10(H10), C11(H11), C17(H17), C15(H15), C18(H18), C4(H4),
 C16(H16), C2(H2), C22(H22), C3(H3), C21(H21), C19(H19)
3.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.750000 0.79889(2) 0.250000 0.02299(17) Uani 1 2 d S T P . .
I1 I 0.750000 1.02805(2) 0.250000 0.02692(17) Uani 1 2 d S T P . .
F3 F 0.43354(18) 0.97790(15) 0.23042(14) 0.0358(4) Uani 1 1 d . . . . .
F4 F 0.5178(2) 0.77996(17) 0.50890(17) 0.0381(5) Uani 1 1 d . . . . .
F2 F 0.6181(2) 0.54956(19) 0.11506(16) 0.0469(5) Uani 1 1 d . . . . .
F1 F 0.5985(3) 0.55884(17) 0.45062(18) 0.0456(6) Uani 1 1 d . . . . .
N2 N 0.5569(2) 0.8163(2) 0.31665(19) 0.0277(5) Uani 1 1 d . . . . .
N3 N 0.8501(3) 0.80025(19) 0.4172(2) 0.0300(6) Uani 1 1 d . . . . .
N1 N 0.6193(2) 0.66312(19) 0.2786(2) 0.0293(6) Uani 1 1 d . . . . .
C9 C 0.4568(3) 0.8561(2) 0.4614(2) 0.0305(6) Uani 1 1 d . . . . .
C7 C 0.5405(3) 0.7190(2) 0.3183(2) 0.0283(6) Uani 1 1 d . . . . .
C12 C 0.3404(3) 1.0143(2) 0.3695(3) 0.0351(7) Uani 1 1 d . . . . .
H12 H 0.301138 1.069370 0.337551 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8074(4) 0.7528(3) 0.4922(3) 0.0374(8) Uani 1 1 d . . . . .
H14 H 0.739783 0.710617 0.479604 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4180(3) 0.9563(3) 0.3234(2) 0.0307(6) Uani 1 1 d . . . . .
C8 C 0.4794(3) 0.8740(2) 0.3658(2) 0.0283(6) Uani 1 1 d . . . . .
C10 C 0.3792(4) 0.9113(3) 0.5099(3) 0.0366(9) Uani 1 1 d . . . . .
H10 H 0.366094 0.894951 0.574170 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3208(3) 0.9908(3) 0.4634(3) 0.0388(8) Uani 1 1 d . . . . .
H11 H 0.266995 1.029613 0.495907 0.047 Uiso 1 1 calc R U . . .
C17 C 1.0045(4) 0.8688(3) 0.5311(3) 0.0513(10) Uani 1 1 d . . . . .
H17 H 1.073518 0.909418 0.542987 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8586(5) 0.7637(3) 0.5863(3) 0.0491(10) Uani 1 1 d . . . . .
H15 H 0.825454 0.730342 0.637206 0.059 Uiso 1 1 calc R U . . .
C18 C 0.9508(4) 0.8557(3) 0.4378(3) 0.0408(8) Uani 1 1 d . . . . .
H18 H 0.985624 0.886607 0.386359 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5970(4) 0.5060(3) 0.3669(3) 0.0390(8) Uani 1 1 d . . . . .
C1 C 0.6072(4) 0.5013(3) 0.1997(3) 0.0399(8) Uani 1 1 d . . . . .
C6 C 0.6058(3) 0.5597(3) 0.2820(3) 0.0340(7) Uani 1 1 d . . . . .
C4 C 0.5863(5) 0.4053(3) 0.3706(4) 0.0506(12) Uani 1 1 d . . . . .
H4 H 0.576762 0.373083 0.429799 0.061 Uiso 1 1 calc R U . . .
C16 C 0.9577(4) 0.8230(4) 0.6057(3) 0.0507(9) Uani 1 1 d . . . . .
H16 H 0.993046 0.832006 0.670058 0.061 Uiso 1 1 calc R U . . .
C2 C 0.5994(5) 0.3988(3) 0.1996(4) 0.0553(12) Uani 1 1 d . . . . .
H2 H 0.600701 0.362248 0.141479 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2712(4) 0.7427(4) 0.2057(5) 0.0608(13) Uani 1 1 d . . . . .
H22 H 0.286177 0.803907 0.175416 0.073 Uiso 1 1 calc R U . . .
C3 C 0.5896(6) 0.3506(3) 0.2865(4) 0.0618(14) Uani 1 1 d . . . . .
H3 H 0.585226 0.280269 0.288471 0.074 Uiso 1 1 calc R U . . .
C21 C 0.2921(5) 0.6547(5) 0.1602(7) 0.090(2) Uani 1 1 d . . . . .
H21 H 0.320539 0.654913 0.098429 0.108 Uiso 0.5 1 calc R U P A 2
C19 C 0.2716(10) 0.5671(6) 0.2046(11) 0.143(7) Uani 1 1 d . . . . .
H19 H 0.286530 0.506084 0.174089 0.171 Uiso 1 1 calc R U . . .
C20 C 0.3353(12) 0.6421(12) 0.0766(10) 0.083(4) Uani 0.5 1 d . . P B 1
H20A H 0.297341 0.689430 0.029521 0.125 Uiso 0.5 1 calc R U P B 1
H20B H 0.318600 0.574355 0.053552 0.125 Uiso 0.5 1 calc R U P B 1
H20C H 0.422023 0.653213 0.084656 0.125 Uiso 0.5 1 calc R U P B 1
H7 H 0.480(4) 0.686(4) 0.345(3) 0.036(11) 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
Tb1 I1 3.0908(7) . ?
Tb1 N2 2.461(3) 2_655 ?
Tb1 N2 2.461(3) . ?
Tb1 N3 2.480(3) 2_655 ?
Tb1 N3 2.480(3) . ?
Tb1 N1 2.407(3) 2_655 ?
Tb1 N1 2.407(3) . ?
F3 C13 1.359(4) . ?
F4 C9 1.365(4) . ?
F2 C1 1.365(5) . ?
F1 C5 1.367(4) . ?
N2 C7 1.326(5) . ?
N2 C8 1.401(4) . ?
N3 C14 1.357(5) . ?
N3 C18 1.361(5) . ?
N1 C7 1.327(4) . ?
N1 C6 1.404(4) . ?
C9 C8 1.405(5) . ?
C9 C10 1.377(6) . ?
C7 H7 0.93(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(5) . ?
C12 C11 1.388(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(6) . ?
C13 C8 1.403(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(6) . ?
C11 H11 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.385(5) . ?
C17 C16 1.362(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(7) . ?
C18 H18 0.9500 . ?
C5 C6 1.401(6) . ?
C5 C4 1.364(5) . ?
C1 C6 1.394(6) . ?
C1 C2 1.386(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(7) . ?
C16 H16 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.391(8) . ?
C22 C22 1.371(13) 2 ?
C22 H22 0.9500 . ?
C22 C21 1.379(8) . ?
C3 H3 0.9500 . ?
C21 H21 0.9500 . ?
C21 C19 1.365(14) . ?
C21 C20 1.321(16) . ?
C19 C19 1.40(3) 2 ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
N2 Tb1 I1 84.52(7) . . ?
N2 Tb1 I1 84.52(7) 2_655 . ?
N2 Tb1 N2 169.03(15) 2_655 . ?
N2 Tb1 N3 88.45(10) . . ?
N2 Tb1 N3 88.45(10) 2_655 2_655 ?
N2 Tb1 N3 91.47(10) . 2_655 ?
N2 Tb1 N3 91.47(10) 2_655 . ?
N3 Tb1 I1 89.58(6) 2_655 . ?
N3 Tb1 I1 89.58(6) . . ?
N3 Tb1 N3 179.15(12) 2_655 . ?
N1 Tb1 I1 139.53(6) 2_655 . ?
N1 Tb1 I1 139.53(6) . . ?
N1 Tb1 N2 55.39(9) . . ?
N1 Tb1 N2 55.39(9) 2_655 2_655 ?
N1 Tb1 N2 135.51(10) 2_655 . ?
N1 Tb1 N2 135.51(10) . 2_655 ?
N1 Tb1 N3 94.18(10) 2_655 2_655 ?
N1 Tb1 N3 86.47(9) . 2_655 ?
N1 Tb1 N3 94.18(10) . . ?
N1 Tb1 N3 86.47(9) 2_655 . ?
N1 Tb1 N1 80.95(13) . 2_655 ?
C7 N2 Tb1 92.4(2) . . ?
C7 N2 C8 116.5(3) . . ?
C8 N2 Tb1 149.0(2) . . ?
C14 N3 Tb1 124.0(2) . . ?
C14 N3 C18 116.8(3) . . ?
C18 N3 Tb1 119.1(2) . . ?
C7 N1 Tb1 94.7(2) . . ?
C7 N1 C6 118.1(3) . . ?
C6 N1 Tb1 146.2(2) . . ?
F4 C9 C8 117.3(3) . . ?
F4 C9 C10 118.6(3) . . ?
C10 C9 C8 124.1(3) . . ?
N2 C7 N1 117.1(3) . . ?
N2 C7 H7 126(3) . . ?
N1 C7 H7 117(3) . . ?
C13 C12 H12 120.6 . . ?
C13 C12 C11 118.8(3) . . ?
C11 C12 H12 120.6 . . ?
N3 C14 H14 118.8 . . ?
N3 C14 C15 122.4(4) . . ?
C15 C14 H14 118.8 . . ?
F3 C13 C12 118.3(3) . . ?
F3 C13 C8 117.7(3) . . ?
C12 C13 C8 123.9(3) . . ?
N2 C8 C9 123.6(3) . . ?
N2 C8 C13 122.4(3) . . ?
C13 C8 C9 114.0(3) . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.9(4) . . ?
C11 C10 H10 120.6 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
N3 C18 C17 122.4(4) . . ?
N3 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
F1 C5 C6 117.2(3) . . ?
C4 C5 F1 118.7(4) . . ?
C4 C5 C6 124.2(4) . . ?
F2 C1 C6 116.9(3) . . ?
F2 C1 C2 119.1(4) . . ?
C2 C1 C6 123.9(4) . . ?
C5 C6 N1 124.1(4) . . ?
C1 C6 N1 121.5(4) . . ?
C1 C6 C5 114.3(3) . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.1(5) . . ?
C3 C4 H4 120.4 . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.5(4) . . ?
C3 C2 H2 120.8 . . ?
C22 C22 H22 119.7 2 . ?
C22 C22 C21 120.5(5) 2 . ?
C21 C22 H22 119.7 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C22 C21 H21 120.3 . . ?
C19 C21 C22 119.4(9) . . ?
C19 C21 H21 120.3 . . ?
C20 C21 C22 127.9(11) . . ?
C20 C21 C19 112.7(10) . . ?
C21 C19 C19 120.1(6) . 2 ?
C21 C19 H19 119.9 . . ?
C19 C19 H19 119.9 2 . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Tb1 N2 C7 N1 -6.3(3) . . . . ?
Tb1 N2 C8 C9 -106.7(4) . . . . ?
Tb1 N2 C8 C13 72.6(5) . . . . ?
Tb1 N3 C14 C15 -173.0(3) . . . . ?
Tb1 N3 C18 C17 172.9(3) . . . . ?
Tb1 N1 C7 N2 6.5(3) . . . . ?
Tb1 N1 C6 C5 111.4(5) . . . . ?
Tb1 N1 C6 C1 -64.8(6) . . . . ?
F3 C13 C8 N2 1.6(5) . . . . ?
F3 C13 C8 C9 -179.1(3) . . . . ?
F4 C9 C8 N2 2.3(5) . . . . ?
F4 C9 C8 C13 -177.0(3) . . . . ?
F4 C9 C10 C11 177.5(3) . . . . ?
F2 C1 C6 N1 -2.2(6) . . . . ?
F2 C1 C6 C5 -178.8(3) . . . . ?
F2 C1 C2 C3 179.3(5) . . . . ?
F1 C5 C6 N1 1.8(6) . . . . ?
F1 C5 C6 C1 178.3(4) . . . . ?
F1 C5 C4 C3 -177.4(5) . . . . ?
N3 C14 C15 C16 -1.2(6) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C7 N2 C8 C9 50.5(4) . . . . ?
C7 N2 C8 C13 -130.2(3) . . . . ?
C7 N1 C6 C5 -53.6(5) . . . . ?
C7 N1 C6 C1 130.2(4) . . . . ?
C12 C13 C8 N2 179.6(3) . . . . ?
C12 C13 C8 C9 -1.1(5) . . . . ?
C14 N3 C18 C17 -3.7(6) . . . . ?
C14 C15 C16 C17 -1.0(7) . . . . ?
C13 C12 C11 C10 0.7(5) . . . . ?
C8 N2 C7 N1 -174.8(3) . . . . ?
C8 C9 C10 C11 -1.4(5) . . . . ?
C10 C9 C8 N2 -178.8(3) . . . . ?
C10 C9 C8 C13 1.9(5) . . . . ?
C11 C12 C13 F3 177.8(3) . . . . ?
C11 C12 C13 C8 -0.1(5) . . . . ?
C18 N3 C14 C15 3.4(5) . . . . ?
C18 C17 C16 C15 0.8(7) . . . . ?
C5 C4 C3 C2 -2.3(10) . . . . ?
C1 C2 C3 C4 0.8(9) . . . . ?
C6 N1 C7 N2 178.2(3) . . . . ?
C6 C5 C4 C3 3.1(9) . . . . ?
C6 C1 C2 C3 0.0(8) . . . . ?
C4 C5 C6 N1 -178.6(5) . . . . ?
C4 C5 C6 C1 -2.2(7) . . . . ?
C16 C17 C18 N3 1.7(7) . . . . ?
C2 C1 C6 N1 177.2(4) . . . . ?
C2 C1 C6 C5 0.6(7) . . . . ?
C22 C22 C21 C19 -0.7(10) 2 . . . ?
C22 C22 C21 C20 -178.1(9) 2 . . . ?
C22 C21 C19 C19 0.6(18) . . . 2 ?
C20 C21 C19 C19 178.4(14) . . . 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2024728'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-09-24
_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         'C44 H26 F12 N7 Tb, 2(C7 H8)'
_chemical_formula_sum            'C58 H42 F12 N7 Tb'
_chemical_formula_weight         1223.90
_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'
Tb Tb -0.1723 4.1537 '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                   11.20930(10)
_cell_length_b                   11.53390(10)
_cell_length_c                   20.2881(2)
_cell_angle_alpha                90.1830(10)
_cell_angle_beta                 103.1370(10)
_cell_angle_gamma                92.0100(10)
_cell_volume                     2552.60(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28158
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25537
_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    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_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  0.1385
_diffrn_reflns_av_unetI/netI     0.0815
_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       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48554
_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         26.372
_diffrn_reflns_theta_min         2.447
_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       'ω scans'
_diffrn_radiation_monochromator  mirror
_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                9438
_reflns_number_total             10429
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.851
_refine_diff_density_min         -2.338
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         10429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1012
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C44(H44), C15(H15), C16(H16), C17(H17), C25(H25), C38(H38),
 C56(H56), C42(H42), C57(H57), C28(H28), C12(H12), C36(H36), C4(H4), C43(H43),
 C41(H41), C37(H37), C2(H2), C52(H52), C30(H30), C53(H53), C3(H3), C54(H54),
 C29(H29), C10(H10), C11(H11), C24(H24), C50(H50), C49(H49), C47(H47), C23(H23),
  C51(H51), C48(H48)
2.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.69113(2) 0.38144(2) 0.71985(2) 0.01338(7) Uani 1 1 d . . . . .
F10 F 0.88628(19) 0.50537(17) 0.54054(10) 0.0261(4) Uani 1 1 d . . . . .
F9 F 1.0054(2) 0.58439(17) 0.77364(10) 0.0276(5) Uani 1 1 d . . . . .
F8 F 0.7556(2) 0.12549(16) 0.85297(11) 0.0273(5) Uani 1 1 d . . . . .
F12 F 0.7819(2) 0.06758(17) 0.72367(10) 0.0314(5) Uani 1 1 d . . . . .
F6 F 0.7710(2) 0.72174(17) 0.73761(10) 0.0338(5) Uani 1 1 d . . . . .
F5 F 0.6874(2) 0.56056(16) 0.93523(10) 0.0272(5) Uani 1 1 d . . . . .
F2 F 0.4932(2) 0.05659(17) 0.79425(10) 0.0296(5) Uani 1 1 d . . . . .
F11 F 0.8143(2) 0.22735(16) 0.51588(10) 0.0273(5) Uani 1 1 d . . . . .
F4 F 0.4288(2) 0.60913(17) 0.74888(11) 0.0344(5) Uani 1 1 d . . . . .
F1 F 0.5008(2) 0.15152(18) 0.56980(10) 0.0309(5) Uani 1 1 d . . . . .
F7 F 1.0738(2) 0.40851(18) 0.87812(11) 0.0325(5) Uani 1 1 d . . . . .
F3 F 0.4898(2) 0.27591(19) 0.88344(11) 0.0374(6) Uani 1 1 d . . . . .
N1 N 0.5286(2) 0.2288(2) 0.70089(13) 0.0160(5) Uani 1 1 d . . . . .
N3 N 0.7520(3) 0.5260(2) 0.81005(13) 0.0164(5) Uani 1 1 d . . . . .
N6 N 0.8626(2) 0.4485(2) 0.67050(13) 0.0172(6) Uani 1 1 d . . . . .
N5 N 0.7905(3) 0.2634(2) 0.65060(13) 0.0176(6) Uani 1 1 d . . . . .
N4 N 0.8249(2) 0.3464(2) 0.82671(13) 0.0172(6) Uani 1 1 d . . . . .
N2 N 0.5080(2) 0.3855(2) 0.76232(13) 0.0159(5) Uani 1 1 d . . . . .
N7 N 0.5795(3) 0.5158(2) 0.63123(14) 0.0198(6) Uani 1 1 d . . . . .
C19 C 0.7321(3) 0.6355(3) 0.83525(16) 0.0160(6) Uani 1 1 d . . . . .
C7 C 0.4714(3) 0.2779(3) 0.74372(16) 0.0172(6) Uani 1 1 d . . . . .
C32 C 0.7998(3) 0.1532(3) 0.62222(16) 0.0162(6) Uani 1 1 d . . . . .
C14 C 0.6973(3) 0.6540(3) 0.89585(16) 0.0190(7) Uani 1 1 d . . . . .
C39 C 1.0132(3) 0.6082(3) 0.70995(16) 0.0203(7) Uani 1 1 d . . . . .
C21 C 0.9106(3) 0.2714(3) 0.86384(15) 0.0179(7) Uani 1 1 d . . . . .
C33 C 0.8713(3) 0.3464(3) 0.64264(15) 0.0146(6) Uani 1 1 d . . . . .
C6 C 0.4963(3) 0.1118(3) 0.68273(16) 0.0167(6) Uani 1 1 d . . . . .
C34 C 0.9417(3) 0.5387(3) 0.65812(16) 0.0153(6) Uani 1 1 d . . . . .
C8 C 0.4583(3) 0.4388(3) 0.81248(16) 0.0182(7) Uani 1 1 d . . . . .
C13 C 0.4199(3) 0.5524(3) 0.80632(17) 0.0234(7) Uani 1 1 d . . . . .
C18 C 0.7392(3) 0.7350(3) 0.79758(16) 0.0218(7) Uani 1 1 d . . . . .
C20 C 0.8214(3) 0.4542(3) 0.85053(16) 0.0174(6) Uani 1 1 d . . . . .
C40 C 0.4582(3) 0.5001(3) 0.60971(18) 0.0252(7) Uani 1 1 d . . . . .
H40 H 0.418046 0.442889 0.631442 0.030 Uiso 1 1 calc R . . . .
C27 C 0.7915(3) 0.0535(3) 0.65897(17) 0.0216(7) Uani 1 1 d . . . . .
C5 C 0.4785(3) 0.0261(3) 0.72821(17) 0.0211(7) Uani 1 1 d . . . . .
C9 C 0.4486(3) 0.3860(3) 0.87215(17) 0.0245(7) Uani 1 1 d . . . . .
C22 C 1.0333(3) 0.2995(3) 0.88883(17) 0.0241(7) Uani 1 1 d . . . . .
C44 C 0.6336(3) 0.5994(3) 0.60035(18) 0.0232(7) Uani 1 1 d . . . . .
H44 H 0.719310 0.614663 0.615692 0.028 Uiso 1 1 calc R . . . .
C35 C 0.9554(3) 0.5677(3) 0.59334(16) 0.0193(7) Uani 1 1 d . . . . .
C15 C 0.6702(3) 0.7612(3) 0.91804(17) 0.0236(7) Uani 1 1 d . . . . .
H15 H 0.644616 0.769004 0.959325 0.028 Uiso 1 1 calc R . . . .
C26 C 0.8747(3) 0.1574(3) 0.87524(17) 0.0208(7) Uani 1 1 d . . . . .
C16 C 0.6814(3) 0.8573(3) 0.87857(18) 0.0251(7) Uani 1 1 d . . . . .
H16 H 0.665060 0.932125 0.893284 0.030 Uiso 1 1 calc R . . . .
C17 C 0.7162(3) 0.8442(3) 0.81766(18) 0.0254(8) Uani 1 1 d . . . . .
H17 H 0.724006 0.909567 0.790371 0.030 Uiso 1 1 calc R . . . .
C1 C 0.4839(3) 0.0722(3) 0.61660(17) 0.0217(7) Uani 1 1 d . . . . .
C25 C 0.9558(4) 0.0778(3) 0.90919(18) 0.0293(8) Uani 1 1 d . . . . .
H25 H 0.927894 0.000994 0.916019 0.035 Uiso 1 1 calc R . . . .
C38 C 1.0929(3) 0.6954(3) 0.69926(19) 0.0259(8) Uani 1 1 d . . . . .
H38 H 1.140267 0.739438 0.736334 0.031 Uiso 1 1 calc R . . . .
C56 C 1.1385(3) 0.2238(3) 0.73242(19) 0.0284(8) Uani 1 1 d . . . . .
H56 H 1.119383 0.190557 0.771719 0.034 Uiso 1 1 calc R . . . .
C42 C 0.4445(3) 0.6444(3) 0.52540(18) 0.0252(8) Uani 1 1 d . . . . .
H42 H 0.398743 0.686952 0.488822 0.030 Uiso 1 1 calc R . . . .
C57 C 1.1648(3) 0.3419(3) 0.7311(2) 0.0290(8) Uani 1 1 d . . . . .
H57 H 1.163301 0.388999 0.769321 0.035 Uiso 1 1 calc R . . . .
C28 C 0.7959(3) -0.0573(3) 0.63420(19) 0.0274(8) Uani 1 1 d . . . . .
H28 H 0.789006 -0.122935 0.661466 0.033 Uiso 1 1 calc R . . . .
C12 C 0.3734(4) 0.6087(3) 0.8545(2) 0.0331(9) Uani 1 1 d . . . . .
H12 H 0.347609 0.686181 0.847784 0.040 Uiso 1 1 calc R . . . .
C31 C 0.8118(3) 0.1338(3) 0.55628(17) 0.0207(7) Uani 1 1 d . . . . .
C36 C 1.0335(3) 0.6546(3) 0.57993(18) 0.0252(7) Uani 1 1 d . . . . .
H36 H 1.039322 0.670259 0.534797 0.030 Uiso 1 1 calc R . . . .
C4 C 0.4493(3) -0.0888(3) 0.7101(2) 0.0272(8) Uani 1 1 d . . . . .
H4 H 0.436682 -0.143665 0.742878 0.033 Uiso 1 1 calc R . . . .
C43 C 0.5696(4) 0.6635(3) 0.54739(19) 0.0277(8) Uani 1 1 d . . . . .
H43 H 0.611240 0.720360 0.526286 0.033 Uiso 1 1 calc R . . . .
C41 C 0.3879(3) 0.5615(3) 0.55810(18) 0.0257(8) Uani 1 1 d . . . . .
H41 H 0.301687 0.547182 0.545090 0.031 Uiso 1 1 calc R . . . .
C55 C 1.1398(3) 0.1531(3) 0.6765(2) 0.0278(8) Uani 1 1 d . . . . .
C37 C 1.1036(3) 0.7186(3) 0.63376(19) 0.0287(8) Uani 1 1 d . . . . .
H37 H 1.158962 0.778405 0.625822 0.034 Uiso 1 1 calc R . . . .
C2 C 0.4568(3) -0.0408(3) 0.59598(18) 0.0266(8) Uani 1 1 d . . . . .
H2 H 0.450446 -0.062979 0.550149 0.032 Uiso 1 1 calc R . . . .
C52 C 1.1933(3) 0.3917(3) 0.6744(2) 0.0287(8) Uani 1 1 d . . . . .
H52 H 1.213033 0.472408 0.673907 0.034 Uiso 1 1 calc R . . . .
C30 C 0.8176(3) 0.0248(3) 0.52893(18) 0.0253(8) Uani 1 1 d . . . . .
H30 H 0.826279 0.015880 0.483705 0.030 Uiso 1 1 calc R . . . .
C53 C 1.1929(3) 0.3228(3) 0.6182(2) 0.0292(8) Uani 1 1 d . . . . .
H53 H 1.210584 0.356571 0.578719 0.035 Uiso 1 1 calc R . . . .
C3 C 0.4386(3) -0.1225(3) 0.6435(2) 0.0301(8) Uani 1 1 d . . . . .
H3 H 0.418965 -0.201219 0.630133 0.036 Uiso 1 1 calc R . . . .
C54 C 1.1665(4) 0.2045(3) 0.6197(2) 0.0311(8) Uani 1 1 d . . . . .
H54 H 1.166818 0.157988 0.580984 0.037 Uiso 1 1 calc R . . . .
C29 C 0.8105(3) -0.0708(3) 0.56886(19) 0.0283(8) Uani 1 1 d . . . . .
H29 H 0.815706 -0.146414 0.551244 0.034 Uiso 1 1 calc R . . . .
C10 C 0.4034(4) 0.4386(3) 0.9224(2) 0.0346(9) Uani 1 1 d . . . . .
H10 H 0.398865 0.398642 0.962662 0.041 Uiso 1 1 calc R . . . .
C11 C 0.3651(4) 0.5508(4) 0.9122(2) 0.0374(10) Uani 1 1 d . . . . .
H11 H 0.332675 0.588428 0.945677 0.045 Uiso 1 1 calc R . . . .
C24 C 1.0765(4) 0.1111(3) 0.93277(18) 0.0320(9) Uani 1 1 d . . . . .
H24 H 1.132419 0.057366 0.956684 0.038 Uiso 1 1 calc R . . . .
C46 C 0.1590(4) -0.2036(3) 0.92798(19) 0.0308(9) Uani 1 1 d . . . . .
C50 C 0.3613(4) -0.1214(4) 0.9729(2) 0.0430(11) Uani 1 1 d . . . . .
H50 H 0.431506 -0.113463 1.009303 0.052 Uiso 1 1 calc R . . . .
C49 C 0.3597(4) -0.0630(4) 0.9133(2) 0.0433(11) Uani 1 1 d . . . . .
H49 H 0.428246 -0.015833 0.908447 0.052 Uiso 1 1 calc R . . . .
C47 C 0.1577(4) -0.1441(3) 0.8686(2) 0.0342(9) Uani 1 1 d . . . . .
H47 H 0.087420 -0.151206 0.832212 0.041 Uiso 1 1 calc R . . . .
C23 C 1.1178(4) 0.2228(3) 0.92196(18) 0.0298(8) Uani 1 1 d . . . . .
H23 H 1.201912 0.245764 0.936943 0.036 Uiso 1 1 calc R . . . .
C58 C 1.1151(4) 0.0239(3) 0.6782(2) 0.0400(10) Uani 1 1 d . . . . .
H58A H 1.192791 -0.015865 0.685670 0.060 Uiso 1 1 calc GR . . . .
H58B H 1.062112 -0.002103 0.634981 0.060 Uiso 1 1 calc GR . . . .
H58C H 1.074360 0.005796 0.715024 0.060 Uiso 1 1 calc GR . . . .
C51 C 0.2632(4) -0.1905(3) 0.9804(2) 0.0341(9) Uani 1 1 d . . . . .
H51 H 0.266425 -0.229884 1.021742 0.041 Uiso 1 1 calc R . . . .
C45 C 0.0524(5) -0.2818(4) 0.9348(2) 0.0457(11) Uani 1 1 d . . . . .
H45A H -0.022982 -0.254415 0.905404 0.069 Uiso 1 1 calc GR . . . .
H45B H 0.044485 -0.280808 0.981940 0.069 Uiso 1 1 calc GR . . . .
H45C H 0.066201 -0.361106 0.921573 0.069 Uiso 1 1 calc GR . . . .
C48 C 0.2573(4) -0.0744(4) 0.8613(2) 0.0399(10) Uani 1 1 d . . . . .
H48 H 0.254627 -0.034414 0.820155 0.048 Uiso 1 1 calc R . . . .
H33 H 0.933(4) 0.332(3) 0.6168(19) 0.025(10) Uiso 1 1 d . . . . .
H7 H 0.407(3) 0.244(3) 0.7613(16) 0.005(7) Uiso 1 1 d . . . . .
H20 H 0.869(4) 0.479(3) 0.900(2) 0.031(10) 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
Tb1 N1 2.453(3) . ?
Tb1 N3 2.434(2) . ?
Tb1 N6 2.464(3) . ?
Tb1 N5 2.423(2) . ?
Tb1 N4 2.384(3) . ?
Tb1 N2 2.402(3) . ?
Tb1 N7 2.516(3) . ?
Tb1 C7 2.840(3) . ?
Tb1 C33 2.861(3) . ?
Tb1 C20 2.829(3) . ?
F10 C35 1.358(4) . ?
F9 C39 1.343(4) . ?
F8 C26 1.347(4) . ?
F12 C27 1.351(4) . ?
F6 C18 1.353(4) . ?
F5 C14 1.361(4) . ?
F2 C5 1.356(4) . ?
F11 C31 1.361(4) . ?
F4 C13 1.360(4) . ?
F1 C1 1.360(4) . ?
F7 C22 1.357(4) . ?
F3 C9 1.368(4) . ?
N1 C7 1.327(4) . ?
N1 C6 1.411(4) . ?
N3 C19 1.405(4) . ?
N3 C20 1.313(4) . ?
N6 C33 1.321(4) . ?
N6 C34 1.403(4) . ?
N5 C32 1.410(4) . ?
N5 C33 1.330(4) . ?
N4 C21 1.405(4) . ?
N4 C20 1.337(4) . ?
N2 C7 1.320(4) . ?
N2 C8 1.415(4) . ?
N7 C40 1.337(5) . ?
N7 C44 1.351(5) . ?
C19 C14 1.389(4) . ?
C19 C18 1.391(5) . ?
C32 C27 1.385(5) . ?
C32 C31 1.393(4) . ?
C14 C15 1.381(4) . ?
C39 C34 1.399(5) . ?
C39 C38 1.372(5) . ?
C21 C22 1.380(5) . ?
C21 C26 1.397(5) . ?
C6 C5 1.394(5) . ?
C6 C1 1.391(4) . ?
C34 C35 1.398(5) . ?
C8 C13 1.391(5) . ?
C8 C9 1.382(5) . ?
C13 C12 1.378(5) . ?
C18 C17 1.373(4) . ?
C40 C41 1.374(5) . ?
C27 C28 1.379(5) . ?
C5 C4 1.382(5) . ?
C9 C10 1.385(5) . ?
C22 C23 1.380(5) . ?
C44 C43 1.382(5) . ?
C35 C36 1.376(5) . ?
C15 C16 1.387(5) . ?
C26 C25 1.386(5) . ?
C16 C17 1.387(5) . ?
C1 C2 1.370(5) . ?
C25 C24 1.370(6) . ?
C38 C37 1.387(5) . ?
C56 C57 1.385(5) . ?
C56 C55 1.399(5) . ?
C42 C43 1.380(5) . ?
C42 C41 1.382(5) . ?
C57 C52 1.383(6) . ?
C28 C29 1.381(5) . ?
C12 C11 1.370(6) . ?
C31 C30 1.382(4) . ?
C36 C37 1.386(5) . ?
C4 C3 1.383(5) . ?
C55 C54 1.385(6) . ?
C55 C58 1.508(5) . ?
C2 C3 1.393(5) . ?
C52 C53 1.385(5) . ?
C30 C29 1.381(5) . ?
C53 C54 1.387(5) . ?
C10 C11 1.379(6) . ?
C24 C23 1.389(6) . ?
C46 C47 1.386(6) . ?
C46 C51 1.393(6) . ?
C46 C45 1.504(6) . ?
C50 C49 1.382(6) . ?
C50 C51 1.372(6) . ?
C49 C48 1.374(7) . ?
C47 C48 1.389(6) . ?

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
N1 Tb1 N6 139.00(8) . . ?
N1 Tb1 N7 95.55(9) . . ?
N1 Tb1 C7 27.83(8) . . ?
N1 Tb1 C33 113.05(8) . . ?
N1 Tb1 C20 122.92(9) . . ?
N3 Tb1 N1 130.81(9) . . ?
N3 Tb1 N6 90.05(9) . . ?
N3 Tb1 N7 96.80(9) . . ?
N3 Tb1 C7 103.89(9) . . ?
N3 Tb1 C33 114.21(9) . . ?
N3 Tb1 C20 27.60(9) . . ?
N6 Tb1 N7 80.40(9) . . ?
N6 Tb1 C7 165.42(9) . . ?
N6 Tb1 C33 27.44(9) . . ?
N6 Tb1 C20 91.02(9) . . ?
N5 Tb1 N1 86.18(9) . . ?
N5 Tb1 N3 137.40(9) . . ?
N5 Tb1 N6 55.04(9) . . ?
N5 Tb1 N7 99.85(9) . . ?
N5 Tb1 C7 113.81(9) . . ?
N5 Tb1 C33 27.61(9) . . ?
N5 Tb1 C20 119.67(9) . . ?
N4 Tb1 N1 107.40(9) . . ?
N4 Tb1 N3 55.69(8) . . ?
N4 Tb1 N6 92.20(9) . . ?
N4 Tb1 N5 97.97(9) . . ?
N4 Tb1 N2 95.43(9) . . ?
N4 Tb1 N7 151.73(9) . . ?
N4 Tb1 C7 99.14(9) . . ?
N4 Tb1 C33 95.17(9) . . ?
N4 Tb1 C20 28.09(8) . . ?
N2 Tb1 N1 54.94(8) . . ?
N2 Tb1 N3 79.27(9) . . ?
N2 Tb1 N6 160.12(9) . . ?
N2 Tb1 N5 141.10(9) . . ?
N2 Tb1 N7 84.24(9) . . ?
N2 Tb1 C7 27.59(9) . . ?
N2 Tb1 C33 166.12(9) . . ?
N2 Tb1 C20 87.19(9) . . ?
N7 Tb1 C7 93.51(9) . . ?
N7 Tb1 C33 90.62(9) . . ?
N7 Tb1 C20 124.12(9) . . ?
C7 Tb1 C33 140.87(9) . . ?
C20 Tb1 C7 103.30(9) . . ?
C20 Tb1 C33 106.30(9) . . ?
C7 N1 Tb1 92.53(19) . . ?
C7 N1 C6 117.1(3) . . ?
C6 N1 Tb1 146.3(2) . . ?
C19 N3 Tb1 147.2(2) . . ?
C20 N3 Tb1 93.19(18) . . ?
C20 N3 C19 118.9(3) . . ?
C33 N6 Tb1 93.2(2) . . ?
C33 N6 C34 117.1(3) . . ?
C34 N6 Tb1 149.5(2) . . ?
C32 N5 Tb1 147.5(2) . . ?
C33 N5 Tb1 94.82(18) . . ?
C33 N5 C32 117.6(3) . . ?
C21 N4 Tb1 145.49(19) . . ?
C20 N4 Tb1 94.82(19) . . ?
C20 N4 C21 118.4(3) . . ?
C7 N2 Tb1 95.02(19) . . ?
C7 N2 C8 118.2(3) . . ?
C8 N2 Tb1 142.0(2) . . ?
C40 N7 Tb1 118.3(2) . . ?
C40 N7 C44 116.6(3) . . ?
C44 N7 Tb1 125.0(2) . . ?
C14 C19 N3 124.6(3) . . ?
C14 C19 C18 114.6(3) . . ?
C18 C19 N3 120.8(3) . . ?
N1 C7 Tb1 59.64(17) . . ?
N2 C7 Tb1 57.39(17) . . ?
N2 C7 N1 115.6(3) . . ?
C27 C32 N5 120.6(3) . . ?
C27 C32 C31 114.6(3) . . ?
C31 C32 N5 124.8(3) . . ?
F5 C14 C19 118.0(3) . . ?
F5 C14 C15 118.0(3) . . ?
C15 C14 C19 124.1(3) . . ?
F9 C39 C34 117.3(3) . . ?
F9 C39 C38 119.0(3) . . ?
C38 C39 C34 123.7(3) . . ?
C22 C21 N4 124.9(3) . . ?
C22 C21 C26 115.1(3) . . ?
C26 C21 N4 120.0(3) . . ?
N6 C33 Tb1 59.32(16) . . ?
N6 C33 N5 116.9(3) . . ?
N5 C33 Tb1 57.58(15) . . ?
C5 C6 N1 124.2(3) . . ?
C1 C6 N1 121.3(3) . . ?
C1 C6 C5 114.4(3) . . ?
C39 C34 N6 122.6(3) . . ?
C35 C34 N6 123.3(3) . . ?
C35 C34 C39 114.1(3) . . ?
C13 C8 N2 121.7(3) . . ?
C9 C8 N2 123.8(3) . . ?
C9 C8 C13 114.5(3) . . ?
F4 C13 C8 117.0(3) . . ?
F4 C13 C12 119.3(3) . . ?
C12 C13 C8 123.7(3) . . ?
F6 C18 C19 117.1(3) . . ?
F6 C18 C17 118.9(3) . . ?
C17 C18 C19 124.1(3) . . ?
N3 C20 Tb1 59.21(16) . . ?
N3 C20 N4 116.3(3) . . ?
N4 C20 Tb1 57.09(16) . . ?
N7 C40 C41 124.0(4) . . ?
F12 C27 C32 117.0(3) . . ?
F12 C27 C28 118.8(3) . . ?
C28 C27 C32 124.1(3) . . ?
F2 C5 C6 118.2(3) . . ?
F2 C5 C4 118.0(3) . . ?
C4 C5 C6 123.7(3) . . ?
F3 C9 C8 118.1(3) . . ?
F3 C9 C10 117.7(3) . . ?
C8 C9 C10 124.2(3) . . ?
F7 C22 C21 117.7(3) . . ?
F7 C22 C23 118.1(3) . . ?
C23 C22 C21 124.2(4) . . ?
N7 C44 C43 122.8(3) . . ?
F10 C35 C34 117.1(3) . . ?
F10 C35 C36 118.4(3) . . ?
C36 C35 C34 124.4(3) . . ?
C14 C15 C16 118.4(3) . . ?
F8 C26 C21 117.8(3) . . ?
F8 C26 C25 119.4(3) . . ?
C25 C26 C21 122.8(3) . . ?
C17 C16 C15 120.2(3) . . ?
C18 C17 C16 118.7(3) . . ?
F1 C1 C6 117.3(3) . . ?
F1 C1 C2 118.4(3) . . ?
C2 C1 C6 124.4(3) . . ?
C24 C25 C26 119.3(4) . . ?
C39 C38 C37 119.3(3) . . ?
C57 C56 C55 120.6(4) . . ?
C43 C42 C41 118.1(3) . . ?
C52 C57 C56 120.5(3) . . ?
C27 C28 C29 118.5(3) . . ?
C11 C12 C13 118.8(3) . . ?
F11 C31 C32 118.0(3) . . ?
F11 C31 C30 118.1(3) . . ?
C30 C31 C32 123.8(3) . . ?
C35 C36 C37 118.5(3) . . ?
C5 C4 C3 119.0(3) . . ?
C42 C43 C44 119.5(4) . . ?
C40 C41 C42 118.9(4) . . ?
C56 C55 C58 121.0(4) . . ?
C54 C55 C56 118.3(3) . . ?
C54 C55 C58 120.7(3) . . ?
C36 C37 C38 120.0(3) . . ?
C1 C2 C3 118.8(3) . . ?
C57 C52 C53 119.4(3) . . ?
C29 C30 C31 118.5(3) . . ?
C52 C53 C54 120.0(4) . . ?
C4 C3 C2 119.8(3) . . ?
C55 C54 C53 121.2(3) . . ?
C28 C29 C30 120.5(3) . . ?
C11 C10 C9 118.0(4) . . ?
C12 C11 C10 120.8(3) . . ?
C25 C24 C23 120.5(3) . . ?
C47 C46 C51 117.8(4) . . ?
C47 C46 C45 120.9(4) . . ?
C51 C46 C45 121.3(4) . . ?
C51 C50 C49 121.0(4) . . ?
C48 C49 C50 118.9(4) . . ?
C46 C47 C48 121.2(4) . . ?
C22 C23 C24 118.1(4) . . ?
C50 C51 C46 120.8(4) . . ?
C49 C48 C47 120.3(4) . . ?

_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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2024719'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-07-28
_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         'C47 H37 F12 N6 O2 Sm, 2(C4 H8 O)'
_chemical_formula_sum            'C55 H53 F12 N6 O4 Sm'
_chemical_formula_weight         1240.38
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   15.0846(2)
_cell_length_b                   17.6395(3)
_cell_length_c                   19.6763(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5235.56(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10615
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0372
_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       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41672
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.472
_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  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                9908
_reflns_number_total             10615
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 4238 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         10615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.035
_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)+(0.0328P)²+4.8968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0704
_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:
 C40(H40A,H40B), C46(H46A,H46B), C47(H47A,H47B), C45(H45A,H45B), C44(H44A,
 H44B), C52(H52A,H52B), C43(H43A,H43B), C42(H42A,H42B), C41(H41A,H41B),
 C48(H48A,H48B), C53(H53A,H53B), C55(H55A,H55B), C49(H49A,H49B), C54(H54A,H54B),
  C51(H51A,H51B), C50(H50A,H50B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C12(H12), C30(H30), C29(H29), C3(H3), C15(H15), C36(H36), C4(H4),
 C38(H38), C2(H2), C10(H10), C11(H11), C28(H28), C24(H24), C23(H23), C37(H37),
 C16(H16), C17(H17)
;
_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 0.38610(2) 0.38837(2) 0.59404(2) 0.01536(7) Uani 1 1 d . . . . .
F4 F 0.1620(2) 0.46576(16) 0.68480(15) 0.0279(7) Uani 1 1 d . . . . .
F3 F 0.2417(2) 0.21870(17) 0.75027(16) 0.0278(7) Uani 1 1 d . . . . .
F8 F 0.3754(2) 0.59747(18) 0.52891(15) 0.0335(7) Uani 1 1 d . . . . .
F1 F 0.2905(2) 0.28581(17) 0.42316(14) 0.0276(7) Uani 1 1 d . . . . .
F12 F 0.5051(2) 0.20579(17) 0.49342(16) 0.0298(7) Uani 1 1 d . . . . .
F9 F 0.6070(3) 0.48773(17) 0.67164(15) 0.0360(8) Uani 1 1 d . . . . .
F7 F 0.2447(2) 0.59181(17) 0.74675(15) 0.0316(7) Uani 1 1 d . . . . .
F5 F 0.3988(2) 0.29335(17) 0.77407(16) 0.0337(7) Uani 1 1 d . . . . .
F2 F 0.2885(2) 0.11908(18) 0.60931(14) 0.0344(7) Uani 1 1 d . . . . .
F11 F 0.4853(3) 0.42526(19) 0.35818(16) 0.0356(8) Uani 1 1 d . . . . .
F10 F 0.5373(2) 0.57578(19) 0.45365(17) 0.0369(8) Uani 1 1 d . . . . .
F6 F 0.5314(2) 0.53483(18) 0.78770(19) 0.0385(8) Uani 1 1 d . . . . .
O2 O 0.4848(2) 0.28861(19) 0.63647(18) 0.0222(8) Uani 1 1 d . . . . .
O1 O 0.2838(2) 0.4403(2) 0.50889(17) 0.0232(8) Uani 1 1 d . . . . .
N3 N 0.4185(3) 0.4316(2) 0.7145(2) 0.0213(9) Uani 1 1 d . . . . .
N5 N 0.5188(3) 0.4615(2) 0.5538(2) 0.0198(9) Uani 1 1 d . . . . .
O4 O 0.0925(3) 0.1740(2) 0.9389(2) 0.0348(10) Uani 1 1 d . . . . .
N6 N 0.4817(3) 0.3606(2) 0.4893(2) 0.0192(9) Uani 1 1 d . . . . .
N1 N 0.2957(3) 0.2711(2) 0.5611(2) 0.0190(8) Uani 1 1 d . . . . .
N2 N 0.2536(3) 0.3370(2) 0.6534(2) 0.0181(8) Uani 1 1 d . . . . .
N4 N 0.3514(3) 0.5170(2) 0.6460(2) 0.0200(9) Uani 1 1 d . . . . .
C20 C 0.3862(4) 0.4999(3) 0.7063(2) 0.0215(9) Uani 1 1 d . . . . .
C7 C 0.2450(3) 0.2751(3) 0.6160(2) 0.0179(10) Uani 1 1 d . . . . .
C33 C 0.5320(3) 0.4213(3) 0.4976(2) 0.0198(10) Uani 1 1 d . . . . .
C26 C 0.3258(4) 0.6299(3) 0.5782(3) 0.0275(12) Uani 1 1 d . . . . .
C8 C 0.2075(3) 0.3432(3) 0.7151(2) 0.0182(10) Uani 1 1 d . . . . .
C39 C 0.5023(3) 0.2392(3) 0.4313(3) 0.0221(11) Uani 1 1 d . . . . .
C13 C 0.1658(3) 0.4105(3) 0.7325(2) 0.0214(11) Uani 1 1 d . . . . .
C34 C 0.4935(3) 0.3184(3) 0.4297(2) 0.0202(10) Uani 1 1 d . . . . .
C32 C 0.5674(3) 0.5285(3) 0.5628(3) 0.0221(11) Uani 1 1 d . . . . .
C35 C 0.4939(4) 0.3484(3) 0.3645(3) 0.0265(12) Uani 1 1 d . . . . .
C21 C 0.3135(3) 0.5888(3) 0.6386(3) 0.0225(11) Uani 1 1 d . . . . .
C1 C 0.2891(3) 0.2145(3) 0.4485(3) 0.0213(10) Uani 1 1 d . . . . .
C27 C 0.6086(4) 0.5434(3) 0.6247(3) 0.0265(11) Uani 1 1 d . . . . .
C14 C 0.4539(4) 0.3430(3) 0.8048(3) 0.0279(12) Uani 1 1 d . . . . .
C9 C 0.2040(3) 0.2872(3) 0.7643(2) 0.0206(10) Uani 1 1 d . . . . .
C31 C 0.5774(4) 0.5855(3) 0.5146(3) 0.0250(11) Uani 1 1 d . . . . .
C6 C 0.2896(3) 0.2070(3) 0.5190(2) 0.0194(10) Uani 1 1 d . . . . .
C40 C 0.3043(4) 0.4649(3) 0.4399(3) 0.0261(11) Uani 1 1 d . . . . .
H40A H 0.319855 0.421064 0.410816 0.031 Uiso 1 1 calc R . . . .
H40B H 0.354369 0.501202 0.439839 0.031 Uiso 1 1 calc R . . . .
C19 C 0.4629(4) 0.4144(3) 0.7757(3) 0.0234(11) Uani 1 1 d . . . . .
C25 C 0.2917(4) 0.7014(3) 0.5667(3) 0.0346(14) Uani 1 1 d . . . . .
H25 H 0.302207 0.726477 0.524760 0.042 Uiso 1 1 calc R . . . .
C12 C 0.1246(4) 0.4235(3) 0.7942(3) 0.0263(11) Uani 1 1 d . . . . .
H12 H 0.097350 0.470803 0.803891 0.032 Uiso 1 1 calc R . . . .
C30 C 0.6226(4) 0.6526(3) 0.5268(3) 0.0364(13) Uani 1 1 d . . . . .
H30 H 0.627929 0.689839 0.492228 0.044 Uiso 1 1 calc R . . . .
C5 C 0.2861(3) 0.1317(3) 0.5412(3) 0.0228(11) Uani 1 1 d . . . . .
C29 C 0.6597(4) 0.6644(3) 0.5897(4) 0.0411(14) Uani 1 1 d . . . . .
H29 H 0.689800 0.710541 0.598809 0.049 Uiso 1 1 calc R . . . .
C3 C 0.2830(4) 0.0816(3) 0.4288(3) 0.0282(12) Uani 1 1 d . . . . .
H3 H 0.280811 0.039545 0.398672 0.034 Uiso 1 1 calc R . . . .
C22 C 0.2616(4) 0.6266(3) 0.6870(3) 0.0250(11) Uani 1 1 d . . . . .
C46 C 0.6150(4) 0.2559(3) 0.6941(3) 0.0315(11) Uani 1 1 d . . . . .
H46A H 0.615468 0.288282 0.735227 0.038 Uiso 1 1 calc R . . . .
H46B H 0.675794 0.236904 0.685751 0.038 Uiso 1 1 calc R . . . .
C15 C 0.4982(4) 0.3196(4) 0.8623(3) 0.0358(14) Uani 1 1 d . . . . .
H15 H 0.490700 0.269592 0.879366 0.043 Uiso 1 1 calc R . . . .
C36 C 0.4998(4) 0.3056(4) 0.3059(3) 0.0308(13) Uani 1 1 d . . . . .
H36 H 0.498681 0.329264 0.262511 0.037 Uiso 1 1 calc R . . . .
C4 C 0.2820(4) 0.0703(3) 0.4987(3) 0.0277(12) Uani 1 1 d . . . . .
H4 H 0.278357 0.020491 0.516775 0.033 Uiso 1 1 calc R . . . .
C38 C 0.5091(4) 0.1940(3) 0.3745(3) 0.0296(12) Uani 1 1 d . . . . .
H38 H 0.514735 0.140567 0.378711 0.036 Uiso 1 1 calc R . . . .
C2 C 0.2874(3) 0.1547(3) 0.4036(3) 0.0244(10) Uani 1 1 d . . . . .
H2 H 0.289213 0.163526 0.355987 0.029 Uiso 1 1 calc R . . . .
C10 C 0.1630(4) 0.2961(3) 0.8267(3) 0.0273(11) Uani 1 1 d . . . . .
H10 H 0.161594 0.255568 0.858460 0.033 Uiso 1 1 calc R . . . .
C47 C 0.5806(3) 0.2994(3) 0.6332(3) 0.0270(12) Uani 1 1 d . . . . .
H47A H 0.596146 0.353785 0.636398 0.032 Uiso 1 1 calc R . . . .
H47B H 0.605020 0.278583 0.590360 0.032 Uiso 1 1 calc R . . . .
C11 C 0.1242(4) 0.3651(3) 0.8418(2) 0.0300(12) Uani 1 1 d . . . . .
H11 H 0.097221 0.372634 0.884860 0.036 Uiso 1 1 calc R . . . .
C45 C 0.5496(4) 0.1902(3) 0.7020(3) 0.0329(13) Uani 1 1 d . . . . .
H45A H 0.529817 0.185636 0.749843 0.040 Uiso 1 1 calc R . . . .
H45B H 0.577209 0.141816 0.687952 0.040 Uiso 1 1 calc R . . . .
C28 C 0.6535(4) 0.6098(4) 0.6397(3) 0.0368(13) Uani 1 1 d . . . . .
H28 H 0.679327 0.617532 0.683210 0.044 Uiso 1 1 calc R . . . .
O3 O 0.3211(4) 0.0009(3) 0.2801(3) 0.0627(15) Uani 1 1 d . . . . .
C24 C 0.2423(4) 0.7359(3) 0.6169(3) 0.0383(15) Uani 1 1 d . . . . .
H24 H 0.219050 0.785346 0.609850 0.046 Uiso 1 1 calc R . . . .
C44 C 0.4711(4) 0.2100(3) 0.6555(3) 0.0276(12) Uani 1 1 d . . . . .
H44A H 0.470674 0.177033 0.614753 0.033 Uiso 1 1 calc R . . . .
H44B H 0.414156 0.203841 0.679878 0.033 Uiso 1 1 calc R . . . .
C52 C 0.1044(5) 0.1032(3) 0.9077(5) 0.060(2) Uani 1 1 d . . . . .
H52A H 0.155106 0.076057 0.928527 0.072 Uiso 1 1 calc R . . . .
H52B H 0.116360 0.109619 0.858594 0.072 Uiso 1 1 calc R . . . .
C43 C 0.1876(4) 0.4393(4) 0.5179(3) 0.0387(15) Uani 1 1 d . . . . .
H43A H 0.169190 0.478560 0.550955 0.046 Uiso 1 1 calc R . . . .
H43B H 0.167822 0.389188 0.534669 0.046 Uiso 1 1 calc R . . . .
C18 C 0.5185(4) 0.4639(3) 0.8116(3) 0.0319(13) Uani 1 1 d . . . . .
C23 C 0.2265(4) 0.6984(3) 0.6774(3) 0.0361(14) Uani 1 1 d . . . . .
H23 H 0.192018 0.721649 0.712039 0.043 Uiso 1 1 calc R . . . .
C42 C 0.1487(4) 0.4554(4) 0.4490(3) 0.0444(16) Uani 1 1 d . . . . .
H42A H 0.092452 0.483998 0.452800 0.053 Uiso 1 1 calc R . . . .
H42B H 0.137785 0.407888 0.423481 0.053 Uiso 1 1 calc R . . . .
C37 C 0.5074(4) 0.2280(4) 0.3115(3) 0.0314(13) Uani 1 1 d . . . . .
H37 H 0.511539 0.197707 0.271699 0.038 Uiso 1 1 calc R . . . .
C16 C 0.5541(4) 0.3709(4) 0.8948(3) 0.0412(16) Uani 1 1 d . . . . .
H16 H 0.585631 0.355752 0.934378 0.049 Uiso 1 1 calc R . . . .
C41 C 0.2200(4) 0.5025(4) 0.4153(3) 0.0435(16) Uani 1 1 d . . . . .
H41A H 0.216917 0.556096 0.430193 0.052 Uiso 1 1 calc R . . . .
H41B H 0.215143 0.500355 0.365179 0.052 Uiso 1 1 calc R . . . .
C17 C 0.5641(4) 0.4436(4) 0.8699(3) 0.0371(14) Uani 1 1 d . . . . .
H17 H 0.601421 0.479027 0.892355 0.044 Uiso 1 1 calc R . . . .
C48 C 0.3987(5) 0.0440(4) 0.2641(4) 0.0487(17) Uani 1 1 d . . . . .
H48A H 0.448384 0.010042 0.251647 0.058 Uiso 1 1 calc R . . . .
H48B H 0.416916 0.075331 0.303427 0.058 Uiso 1 1 calc R . . . .
C53 C 0.0196(5) 0.0592(5) 0.9184(5) 0.067(2) Uani 1 1 d . . . . .
H53A H 0.002394 0.031803 0.876523 0.080 Uiso 1 1 calc R . . . .
H53B H 0.026184 0.022197 0.955892 0.080 Uiso 1 1 calc R . . . .
C55 C 0.0018(5) 0.1912(5) 0.9317(5) 0.065(2) Uani 1 1 d . . . . .
H55A H -0.009289 0.216053 0.887422 0.078 Uiso 1 1 calc R . . . .
H55B H -0.017677 0.225850 0.968411 0.078 Uiso 1 1 calc R . . . .
C49 C 0.3744(5) 0.0916(4) 0.2071(4) 0.056(2) Uani 1 1 d . . . . .
H49A H 0.426357 0.102214 0.177874 0.068 Uiso 1 1 calc R . . . .
H49B H 0.348921 0.140274 0.222880 0.068 Uiso 1 1 calc R . . . .
C54 C -0.0470(5) 0.1182(6) 0.9359(6) 0.087(3) Uani 1 1 d . . . . .
H54A H -0.070544 0.110011 0.982260 0.105 Uiso 1 1 calc R . . . .
H54B H -0.096937 0.117338 0.903238 0.105 Uiso 1 1 calc R . . . .
C51 C 0.2799(7) -0.0131(6) 0.2183(4) 0.088(4) Uani 1 1 d . . . . .
H51A H 0.214756 -0.012804 0.224562 0.105 Uiso 1 1 calc R . . . .
H51B H 0.297368 -0.063838 0.201467 0.105 Uiso 1 1 calc R . . . .
C50 C 0.3047(6) 0.0440(5) 0.1690(4) 0.072(3) Uani 1 1 d . . . . .
H50A H 0.253020 0.075401 0.155826 0.086 Uiso 1 1 calc R . . . .
H50B H 0.330346 0.020622 0.127686 0.086 Uiso 1 1 calc R . . . .
H20 H 0.382(3) 0.540(3) 0.747(2) 0.012(11) Uiso 1 1 d . . . . .
H7 H 0.201(4) 0.237(3) 0.626(3) 0.026(15) Uiso 1 1 d . . . . .
H33 H 0.584(4) 0.432(3) 0.465(3) 0.025(15) 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 O2 2.452(3) . ?
Sm1 O1 2.455(3) . ?
Sm1 N3 2.537(4) . ?
Sm1 N5 2.510(4) . ?
Sm1 N6 2.563(4) . ?
Sm1 N1 2.561(4) . ?
Sm1 N2 2.486(4) . ?
Sm1 N4 2.543(4) . ?
Sm1 C20 2.958(5) . ?
Sm1 C7 2.952(5) . ?
Sm1 C33 2.963(5) . ?
F4 C13 1.354(6) . ?
F3 C9 1.364(6) . ?
F8 C26 1.353(6) . ?
F1 C1 1.354(6) . ?
F12 C39 1.358(6) . ?
F9 C27 1.349(6) . ?
F7 C22 1.350(6) . ?
F5 C14 1.351(6) . ?
F2 C5 1.359(6) . ?
F11 C35 1.368(6) . ?
F10 C31 1.354(6) . ?
F6 C18 1.351(7) . ?
O2 C47 1.458(6) . ?
O2 C44 1.451(6) . ?
O1 C40 1.458(6) . ?
O1 C43 1.461(7) . ?
N3 C20 1.311(6) . ?
N3 C19 1.410(6) . ?
N5 C33 1.328(6) . ?
N5 C32 1.403(6) . ?
O4 C52 1.403(7) . ?
O4 C55 1.409(8) . ?
N6 C33 1.322(6) . ?
N6 C34 1.400(6) . ?
N1 C7 1.326(6) . ?
N1 C6 1.405(6) . ?
N2 C7 1.323(6) . ?
N2 C8 1.403(6) . ?
N4 C20 1.332(6) . ?
N4 C21 1.397(6) . ?
C26 C21 1.403(7) . ?
C26 C25 1.380(8) . ?
C8 C13 1.387(7) . ?
C8 C9 1.384(7) . ?
C39 C34 1.403(7) . ?
C39 C38 1.375(7) . ?
C13 C12 1.384(7) . ?
C34 C35 1.388(7) . ?
C32 C27 1.391(7) . ?
C32 C31 1.391(7) . ?
C35 C36 1.380(8) . ?
C21 C22 1.402(7) . ?
C1 C6 1.394(7) . ?
C1 C2 1.376(7) . ?
C27 C28 1.384(8) . ?
C14 C19 1.390(8) . ?
C14 C15 1.377(8) . ?
C9 C10 1.383(7) . ?
C31 C30 1.386(8) . ?
C6 C5 1.399(7) . ?
C40 C41 1.515(8) . ?
C19 C18 1.403(8) . ?
C25 C24 1.379(9) . ?
C12 C11 1.391(8) . ?
C30 C29 1.372(10) . ?
C5 C4 1.369(7) . ?
C29 C28 1.380(9) . ?
C3 C4 1.389(8) . ?
C3 C2 1.384(8) . ?
C22 C23 1.387(8) . ?
C46 C47 1.515(7) . ?
C46 C45 1.530(8) . ?
C15 C16 1.393(9) . ?
C36 C37 1.379(9) . ?
C38 C37 1.377(8) . ?
C10 C11 1.383(8) . ?
C45 C44 1.537(8) . ?
O3 C48 1.432(8) . ?
O3 C51 1.386(9) . ?
C24 C23 1.383(9) . ?
C52 C53 1.511(10) . ?
C43 C42 1.505(8) . ?
C18 C17 1.384(8) . ?
C42 C41 1.512(9) . ?
C16 C17 1.382(9) . ?
C48 C49 1.447(10) . ?
C53 C54 1.486(12) . ?
C55 C54 1.486(12) . ?
C49 C50 1.541(10) . ?
C51 C50 1.449(11) . ?

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
O2 Sm1 O1 151.86(12) . . ?
O2 Sm1 N3 77.31(13) . . ?
O2 Sm1 N5 89.55(12) . . ?
O2 Sm1 N6 78.18(12) . . ?
O2 Sm1 N1 80.21(13) . . ?
O2 Sm1 N2 93.83(12) . . ?
O2 Sm1 N4 128.94(13) . . ?
O2 Sm1 C20 102.88(13) . . ?
O2 Sm1 C7 84.40(12) . . ?
O2 Sm1 C33 84.71(12) . . ?
O1 Sm1 N3 130.30(13) . . ?
O1 Sm1 N5 95.40(13) . . ?
O1 Sm1 N6 82.87(12) . . ?
O1 Sm1 N1 78.08(13) . . ?
O1 Sm1 N2 87.18(12) . . ?
O1 Sm1 N4 79.18(13) . . ?
O1 Sm1 C20 105.18(13) . . ?
O1 Sm1 C7 84.19(13) . . ?
O1 Sm1 C33 87.52(13) . . ?
N3 Sm1 N6 134.46(14) . . ?
N3 Sm1 N1 125.57(13) . . ?
N3 Sm1 N4 52.86(13) . . ?
N3 Sm1 C20 26.19(13) . . ?
N3 Sm1 C7 101.87(13) . . ?
N3 Sm1 C33 113.34(14) . . ?
N5 Sm1 N3 89.25(14) . . ?
N5 Sm1 N6 52.81(13) . . ?
N5 Sm1 N1 139.45(13) . . ?
N5 Sm1 N4 80.37(14) . . ?
N5 Sm1 C20 83.88(14) . . ?
N5 Sm1 C7 165.80(13) . . ?
N5 Sm1 C33 26.46(14) . . ?
N6 Sm1 C20 136.67(14) . . ?
N6 Sm1 C7 113.21(13) . . ?
N6 Sm1 C33 26.43(13) . . ?
N1 Sm1 N6 86.65(13) . . ?
N1 Sm1 C20 136.60(14) . . ?
N1 Sm1 C7 26.64(13) . . ?
N1 Sm1 C33 113.05(13) . . ?
N2 Sm1 N3 79.97(13) . . ?
N2 Sm1 N5 167.69(13) . . ?
N2 Sm1 N6 139.50(13) . . ?
N2 Sm1 N1 52.86(13) . . ?
N2 Sm1 N4 88.32(13) . . ?
N2 Sm1 C20 83.82(14) . . ?
N2 Sm1 C7 26.42(13) . . ?
N2 Sm1 C33 165.77(13) . . ?
N4 Sm1 N6 127.57(13) . . ?
N4 Sm1 N1 135.45(14) . . ?
N4 Sm1 C20 26.67(13) . . ?
N4 Sm1 C7 113.36(14) . . ?
N4 Sm1 C33 103.63(14) . . ?
C20 Sm1 C33 110.33(14) . . ?
C7 Sm1 C20 109.97(14) . . ?
C7 Sm1 C33 139.65(14) . . ?
C47 O2 Sm1 119.5(3) . . ?
C44 O2 Sm1 133.4(3) . . ?
C44 O2 C47 106.1(4) . . ?
C40 O1 Sm1 127.8(3) . . ?
C40 O1 C43 109.1(4) . . ?
C43 O1 Sm1 122.5(3) . . ?
C20 N3 Sm1 95.2(3) . . ?
C20 N3 C19 118.6(4) . . ?
C19 N3 Sm1 145.5(3) . . ?
C33 N5 Sm1 96.2(3) . . ?
C33 N5 C32 118.5(4) . . ?
C32 N5 Sm1 144.1(3) . . ?
C52 O4 C55 105.8(6) . . ?
C33 N6 Sm1 93.9(3) . . ?
C33 N6 C34 117.5(4) . . ?
C34 N6 Sm1 147.9(3) . . ?
C7 N1 Sm1 93.3(3) . . ?
C7 N1 C6 119.0(4) . . ?
C6 N1 Sm1 146.6(3) . . ?
C7 N2 Sm1 96.8(3) . . ?
C7 N2 C8 119.8(4) . . ?
C8 N2 Sm1 140.9(3) . . ?
C20 N4 Sm1 94.3(3) . . ?
C20 N4 C21 117.4(4) . . ?
C21 N4 Sm1 148.3(3) . . ?
N3 C20 Sm1 58.7(2) . . ?
N3 C20 N4 117.7(4) . . ?
N4 C20 Sm1 59.0(2) . . ?
N1 C7 Sm1 60.0(3) . . ?
N2 C7 Sm1 56.8(2) . . ?
N2 C7 N1 116.1(4) . . ?
N5 C33 Sm1 57.4(3) . . ?
N6 C33 Sm1 59.6(3) . . ?
N6 C33 N5 116.7(5) . . ?
F8 C26 C21 117.5(4) . . ?
F8 C26 C25 118.3(5) . . ?
C25 C26 C21 124.2(5) . . ?
C13 C8 N2 120.3(4) . . ?
C9 C8 N2 124.6(5) . . ?
C9 C8 C13 114.9(4) . . ?
F12 C39 C34 117.0(4) . . ?
F12 C39 C38 118.5(5) . . ?
C38 C39 C34 124.5(5) . . ?
F4 C13 C8 117.7(4) . . ?
F4 C13 C12 118.1(5) . . ?
C12 C13 C8 124.2(5) . . ?
N6 C34 C39 121.6(5) . . ?
C35 C34 N6 124.9(5) . . ?
C35 C34 C39 113.5(5) . . ?
C27 C32 N5 120.3(5) . . ?
C27 C32 C31 114.3(5) . . ?
C31 C32 N5 125.3(5) . . ?
F11 C35 C34 117.5(5) . . ?
F11 C35 C36 118.1(5) . . ?
C36 C35 C34 124.4(5) . . ?
N4 C21 C26 120.2(5) . . ?
N4 C21 C22 126.0(5) . . ?
C22 C21 C26 113.8(4) . . ?
F1 C1 C6 117.1(4) . . ?
F1 C1 C2 118.4(5) . . ?
C2 C1 C6 124.5(5) . . ?
F9 C27 C32 116.9(4) . . ?
F9 C27 C28 118.6(5) . . ?
C28 C27 C32 124.4(5) . . ?
F5 C14 C19 117.6(4) . . ?
F5 C14 C15 118.1(5) . . ?
C15 C14 C19 124.3(6) . . ?
F3 C9 C8 118.4(4) . . ?
F3 C9 C10 117.8(4) . . ?
C10 C9 C8 123.9(5) . . ?
F10 C31 C32 117.7(5) . . ?
F10 C31 C30 118.9(5) . . ?
C30 C31 C32 123.4(5) . . ?
C1 C6 N1 120.7(4) . . ?
C1 C6 C5 113.6(4) . . ?
C5 C6 N1 125.7(4) . . ?
O1 C40 C41 104.4(4) . . ?
C14 C19 N3 120.0(5) . . ?
C14 C19 C18 114.4(5) . . ?
C18 C19 N3 125.5(5) . . ?
C24 C25 C26 119.2(6) . . ?
C13 C12 C11 118.0(5) . . ?
C29 C30 C31 119.1(5) . . ?
F2 C5 C6 117.5(4) . . ?
F2 C5 C4 118.3(5) . . ?
C4 C5 C6 124.2(5) . . ?
C30 C29 C28 120.6(5) . . ?
C2 C3 C4 119.3(5) . . ?
F7 C22 C21 118.8(4) . . ?
F7 C22 C23 117.5(5) . . ?
C23 C22 C21 123.7(5) . . ?
C47 C46 C45 104.0(5) . . ?
C14 C15 C16 118.4(6) . . ?
C37 C36 C35 118.7(5) . . ?
C5 C4 C3 119.4(5) . . ?
C39 C38 C37 118.5(5) . . ?
C1 C2 C3 119.0(5) . . ?
C9 C10 C11 118.7(5) . . ?
O2 C47 C46 103.8(4) . . ?
C10 C11 C12 120.3(5) . . ?
C46 C45 C44 105.3(4) . . ?
C29 C28 C27 118.0(5) . . ?
C51 O3 C48 105.6(6) . . ?
C25 C24 C23 119.9(5) . . ?
O2 C44 C45 105.1(4) . . ?
O4 C52 C53 106.7(5) . . ?
O1 C43 C42 106.0(5) . . ?
F6 C18 C19 119.1(5) . . ?
F6 C18 C17 117.2(5) . . ?
C17 C18 C19 123.7(6) . . ?
C24 C23 C22 119.3(6) . . ?
C43 C42 C41 102.7(5) . . ?
C38 C37 C36 120.4(5) . . ?
C17 C16 C15 120.4(5) . . ?
C42 C41 C40 102.5(5) . . ?
C16 C17 C18 118.7(6) . . ?
O3 C48 C49 105.7(6) . . ?
C54 C53 C52 104.2(6) . . ?
O4 C55 C54 106.8(6) . . ?
C48 C49 C50 103.5(6) . . ?
C53 C54 C55 105.0(6) . . ?
O3 C51 C50 110.3(7) . . ?
C51 C50 C49 103.2(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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2024725'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-09-04
_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         '2(C35 H27 F8 I N5 O Tm), 3(C4 H8 O)'
_chemical_formula_sum            'C82 H78 F16 I2 N10 O5 Tm2'
_chemical_formula_weight         2179.20
_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                   26.332(5)
_cell_length_b                   20.789(4)
_cell_length_c                   17.983(4)
_cell_angle_alpha                90
_cell_angle_beta                 124.30(3)
_cell_angle_gamma                90
_cell_volume                     8132(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.019
_cell_measurement_theta_min      1.355
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    3.022
_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    1.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.860
_exptl_transmission_factor_min   0.747
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28154
_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         26.019
_diffrn_reflns_theta_min         1.355
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                6892
_reflns_number_total             8017
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         2.413
_refine_diff_density_min         -4.416
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8017
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.072
_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)+(0.0793P)²+138.6351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1615
_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:
 C35(H35A,H35B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C37(H37A,
 H37B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C27(H27), C17(H17), C30(H30), C31(H31), C29(H29), C2(H2),
 C28(H28), C15(H15), C10(H10), C4(H4), C12(H12), C23(H23), C3(H3), C16(H16),
 C25(H25), C24(H24), C11(H11)
;
_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
Tm1 Tm 0.19177(2) 0.61286(2) 0.23128(2) 0.03410(13) Uani 1 1 d . . . . .
I1 I 0.09126(2) 0.70726(2) 0.10930(3) 0.04239(16) Uani 1 1 d . . . . .
F8 F 0.3636(2) 0.5655(2) 0.4053(3) 0.0492(11) Uani 1 1 d . . . . .
F7 F 0.2587(2) 0.4274(2) 0.1545(3) 0.0463(11) Uani 1 1 d . . . . .
F2 F 0.2103(2) 0.4309(2) 0.3023(3) 0.0478(11) Uani 1 1 d . . . . .
F3 F 0.0704(2) 0.5885(2) 0.3426(3) 0.0472(11) Uani 1 1 d . . . . .
F6 F 0.1466(2) 0.5098(2) -0.0193(3) 0.0480(11) Uani 1 1 d . . . . .
F5 F 0.1976(3) 0.7292(2) 0.0375(3) 0.0577(14) Uani 1 1 d . . . . .
F4 F 0.1816(3) 0.7711(2) 0.3597(4) 0.0552(13) Uani 1 1 d . . . . .
F1 F 0.3206(2) 0.5708(2) 0.5486(3) 0.0479(11) Uani 1 1 d . . . . .
O1 O 0.2642(3) 0.6936(3) 0.2962(3) 0.0414(13) Uani 1 1 d . . . . .
N2 N 0.1664(3) 0.6401(3) 0.3355(4) 0.0363(13) Uani 1 1 d . . . . .
N1 N 0.2264(3) 0.5544(3) 0.3662(4) 0.0367(14) Uani 1 1 d . . . . .
N4 N 0.2657(3) 0.5483(3) 0.2307(4) 0.0359(13) Uani 1 1 d . . . . .
N3 N 0.2027(3) 0.6080(3) 0.1073(4) 0.0388(14) Uani 1 1 d . . . . .
N5 N 0.1123(3) 0.5290(3) 0.1595(4) 0.0368(13) Uani 1 1 d . . . . .
C8 C 0.1289(4) 0.6776(4) 0.3516(5) 0.0363(16) Uani 1 1 d . . . . .
C6 C 0.2621(4) 0.5031(4) 0.4238(5) 0.0377(16) Uani 1 1 d . . . . .
C7 C 0.1969(4) 0.5906(4) 0.3899(5) 0.0381(16) Uani 1 1 d . . . . .
H7 H 0.197194 0.582018 0.442090 0.046 Uiso 1 1 calc R . . . .
C20 C 0.2450(4) 0.5626(4) 0.1455(5) 0.0398(16) Uani 1 1 d . . . . .
H20 H 0.259824 0.541413 0.114486 0.048 Uiso 1 1 calc R . . . .
C14 C 0.3587(4) 0.5087(4) 0.3657(5) 0.0426(17) Uani 1 1 d . . . . .
C19 C 0.3099(4) 0.5005(4) 0.2764(5) 0.0412(18) Uani 1 1 d . . . . .
C9 C 0.0813(4) 0.6532(4) 0.3547(5) 0.0403(17) Uani 1 1 d . . . . .
O2 O 0.4201(4) 0.7084(5) 0.2736(6) 0.090(3) Uani 1 1 d . . . . .
C18 C 0.3071(4) 0.4393(4) 0.2404(5) 0.0391(16) Uani 1 1 d . . . . .
C27 C 0.1170(4) 0.4754(4) 0.1205(5) 0.0389(16) Uani 1 1 d . . . . .
H27 H 0.152267 0.469760 0.118979 0.047 Uiso 1 1 calc R . . . .
C1 C 0.2539(4) 0.4406(4) 0.3905(5) 0.0414(17) Uani 1 1 d . . . . .
O3 O 0.500000 0.4791(5) 0.750000 0.085(4) Uani 1 2 d S T P . .
C21 C 0.1736(4) 0.6193(4) 0.0145(5) 0.0398(17) Uani 1 1 d . . . . .
C17 C 0.3490(4) 0.3913(4) 0.2877(6) 0.0447(18) Uani 1 1 d . . . . .
H17 H 0.345074 0.350781 0.260489 0.054 Uiso 1 1 calc R . . . .
C30 C 0.0147(4) 0.4897(4) 0.1236(5) 0.0428(18) Uani 1 1 d . . . . .
H30 H -0.020080 0.495802 0.125982 0.051 Uiso 1 1 calc R . . . .
C31 C 0.0623(4) 0.5354(4) 0.1602(5) 0.0388(16) Uani 1 1 d . . . . .
H31 H 0.058582 0.572958 0.186903 0.047 Uiso 1 1 calc R . . . .
C22 C 0.1443(4) 0.5705(4) -0.0501(5) 0.0413(17) Uani 1 1 d . . . . .
C26 C 0.1695(4) 0.6801(4) -0.0206(5) 0.0447(18) Uani 1 1 d . . . . .
C29 C 0.0204(4) 0.4356(4) 0.0840(5) 0.0449(19) Uani 1 1 d . . . . .
H29 H -0.010988 0.403774 0.058119 0.054 Uiso 1 1 calc R . . . .
C35 C 0.2696(5) 0.7447(4) 0.2450(6) 0.053(2) Uani 1 1 d . . . . .
H35A H 0.230030 0.767480 0.206114 0.063 Uiso 1 1 calc R . . . .
H35B H 0.282257 0.726714 0.206717 0.063 Uiso 1 1 calc R . . . .
C2 C 0.2877(4) 0.3887(4) 0.4433(6) 0.0449(19) Uani 1 1 d . . . . .
H2 H 0.279951 0.346782 0.418170 0.054 Uiso 1 1 calc R . . . .
C5 C 0.3087(4) 0.5106(4) 0.5137(5) 0.0411(17) Uani 1 1 d . . . . .
C28 C 0.0710(4) 0.4282(4) 0.0824(5) 0.0446(18) Uani 1 1 d . . . . .
H28 H 0.075141 0.391118 0.055464 0.053 Uiso 1 1 calc R . . . .
C15 C 0.4028(4) 0.4619(4) 0.4162(6) 0.0467(19) Uani 1 1 d . . . . .
H15 H 0.435948 0.470008 0.476616 0.056 Uiso 1 1 calc R . . . .
C13 C 0.1353(4) 0.7440(4) 0.3609(6) 0.0434(18) Uani 1 1 d . . . . .
C10 C 0.0425(4) 0.6898(4) 0.3658(5) 0.0436(18) Uani 1 1 d . . . . .
H10 H 0.010279 0.670174 0.366688 0.052 Uiso 1 1 calc R . . . .
C4 C 0.3444(4) 0.4601(4) 0.5696(6) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.375812 0.467495 0.631167 0.058 Uiso 1 1 calc R . . . .
C12 C 0.0987(4) 0.7832(4) 0.3734(6) 0.0470(19) Uani 1 1 d . . . . .
H12 H 0.105697 0.828334 0.380600 0.056 Uiso 1 1 calc R . . . .
C23 C 0.1127(4) 0.5799(4) -0.1411(6) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.093326 0.545063 -0.181888 0.058 Uiso 1 1 calc R . . . .
C3 C 0.3333(4) 0.3989(5) 0.5337(6) 0.051(2) Uani 1 1 d . . . . .
H3 H 0.356933 0.363636 0.570935 0.061 Uiso 1 1 calc R . . . .
C16 C 0.3969(4) 0.4030(5) 0.3756(6) 0.051(2) Uani 1 1 d . . . . .
H16 H 0.426339 0.370221 0.409049 0.061 Uiso 1 1 calc R . . . .
C32 C 0.3033(4) 0.7090(4) 0.3920(6) 0.0447(18) Uani 1 1 d . . . . .
H32A H 0.341934 0.683814 0.421910 0.054 Uiso 1 1 calc R . . . .
H32B H 0.281901 0.699213 0.421520 0.054 Uiso 1 1 calc R . . . .
C25 C 0.1390(5) 0.6921(5) -0.1109(6) 0.053(2) Uani 1 1 d . . . . .
H25 H 0.137912 0.734566 -0.131374 0.063 Uiso 1 1 calc R . . . .
C33 C 0.3168(5) 0.7805(5) 0.3973(6) 0.056(2) Uani 1 1 d . . . . .
H33A H 0.283868 0.806509 0.393252 0.067 Uiso 1 1 calc R . . . .
H33B H 0.356697 0.791462 0.453565 0.067 Uiso 1 1 calc R . . . .
C24 C 0.1098(5) 0.6426(5) -0.1724(6) 0.053(2) Uani 1 1 d . . . . .
H24 H 0.088027 0.650885 -0.235103 0.063 Uiso 1 1 calc R . . . .
C11 C 0.0511(4) 0.7561(4) 0.3755(6) 0.0468(19) Uani 1 1 d . . . . .
H11 H 0.025023 0.782376 0.383459 0.056 Uiso 1 1 calc R . . . .
C34 C 0.3188(5) 0.7900(4) 0.3158(7) 0.059(2) Uani 1 1 d . . . . .
H34A H 0.359801 0.778708 0.329632 0.070 Uiso 1 1 calc R . . . .
H34B H 0.309392 0.835148 0.294901 0.070 Uiso 1 1 calc R . . . .
C37 C 0.4672(6) 0.6399(6) 0.3973(9) 0.082(4) Uani 1 1 d . . . . .
H37A H 0.461582 0.660306 0.441949 0.098 Uiso 1 1 calc R . . . .
H37B H 0.477365 0.593840 0.412622 0.098 Uiso 1 1 calc R . . . .
C36 C 0.4104(6) 0.6484(6) 0.3015(7) 0.082(4) Uani 1 1 d . . . . .
H36A H 0.407072 0.613164 0.261987 0.098 Uiso 1 1 calc R . . . .
H36B H 0.372486 0.649436 0.300690 0.098 Uiso 1 1 calc R . . . .
C38 C 0.5162(6) 0.6742(7) 0.3925(8) 0.086(4) Uani 1 1 d . . . . .
H38A H 0.552420 0.685702 0.452956 0.103 Uiso 1 1 calc R . . . .
H38B H 0.529570 0.648390 0.360142 0.103 Uiso 1 1 calc R . . . .
C39 C 0.4807(6) 0.7320(8) 0.3403(11) 0.106(6) Uani 1 1 d . . . . .
H39A H 0.479201 0.763972 0.379807 0.127 Uiso 1 1 calc R . . . .
H39B H 0.499362 0.752344 0.311340 0.127 Uiso 1 1 calc R . . . .
C40 C 0.4959(8) 0.5192(9) 0.8099(9) 0.109(6) Uani 1 1 d . . . . .
H40A H 0.460838 0.505925 0.812455 0.131 Uiso 1 1 calc R . . . .
H40B H 0.534035 0.515993 0.871209 0.131 Uiso 1 1 calc R . . . .
C41 C 0.4878(14) 0.5807(7) 0.779(2) 0.205(15) Uani 1 1 d . . . . .
H41A H 0.511159 0.611232 0.830044 0.246 Uiso 1 1 calc R . . . .
H41B H 0.443803 0.592681 0.744038 0.246 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
Tm1 I1 3.0209(11) . ?
Tm1 O1 2.304(5) . ?
Tm1 N2 2.385(6) . ?
Tm1 N1 2.387(6) . ?
Tm1 N4 2.369(6) . ?
Tm1 N3 2.406(6) . ?
Tm1 N5 2.458(6) . ?
Tm1 C7 2.818(8) . ?
Tm1 C20 2.806(8) . ?
F8 C14 1.346(9) . ?
F7 C18 1.362(9) . ?
F2 C1 1.350(9) . ?
F3 C9 1.368(9) . ?
F6 C22 1.367(9) . ?
F5 C26 1.346(9) . ?
F4 C13 1.352(10) . ?
F1 C5 1.356(9) . ?
O1 C35 1.465(10) . ?
O1 C32 1.459(9) . ?
N2 C8 1.412(10) . ?
N2 C7 1.333(10) . ?
N1 C6 1.414(10) . ?
N1 C7 1.314(10) . ?
N4 C20 1.338(10) . ?
N4 C19 1.394(10) . ?
N3 C20 1.319(10) . ?
N3 C21 1.409(10) . ?
N5 C27 1.361(10) . ?
N5 C31 1.329(11) . ?
C8 C9 1.380(11) . ?
C8 C13 1.390(11) . ?
C6 C1 1.395(11) . ?
C6 C5 1.382(11) . ?
C7 H7 0.9500 . ?
C20 H20 0.9500 . ?
C14 C19 1.391(11) . ?
C14 C15 1.389(12) . ?
C19 C18 1.411(11) . ?
C9 C10 1.376(12) . ?
O2 C36 1.419(15) . ?
O2 C39 1.438(15) . ?
C18 C17 1.370(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.402(11) . ?
C1 C2 1.379(11) . ?
O3 C40 1.414(14) 2_656 ?
O3 C40 1.414(14) . ?
C21 C22 1.401(11) . ?
C21 C26 1.388(12) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.406(11) . ?
C30 C29 1.383(12) . ?
C31 H31 0.9500 . ?
C22 C23 1.369(12) . ?
C26 C25 1.369(12) . ?
C29 H29 0.9500 . ?
C29 C28 1.358(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.526(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(13) . ?
C5 C4 1.389(12) . ?
C28 H28 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.389(13) . ?
C13 C12 1.376(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.381(13) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.403(13) . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.519(12) . ?
C25 H25 0.9500 . ?
C25 C24 1.385(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.508(14) . ?
C24 H24 0.9500 . ?
C11 H11 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.528(15) . ?
C37 C38 1.520(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.487(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.36(2) . ?
C41 C41 1.51(3) 2_656 ?
C41 H41A 0.9900 . ?
C41 H41B 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 91.80(15) . . ?
O1 Tm1 N2 87.0(2) . . ?
O1 Tm1 N1 97.0(2) . . ?
O1 Tm1 N4 88.1(2) . . ?
O1 Tm1 N3 90.2(2) . . ?
O1 Tm1 N5 178.4(2) . . ?
O1 Tm1 C7 93.0(2) . . ?
O1 Tm1 C20 91.3(2) . . ?
N2 Tm1 I1 84.12(15) . . ?
N2 Tm1 N1 55.8(2) . . ?
N2 Tm1 N3 166.1(2) . . ?
N2 Tm1 N5 92.8(2) . . ?
N2 Tm1 C7 28.2(2) . . ?
N2 Tm1 C20 165.5(2) . . ?
N1 Tm1 I1 138.19(17) . . ?
N1 Tm1 N3 138.0(2) . . ?
N1 Tm1 N5 84.1(2) . . ?
N1 Tm1 C7 27.7(2) . . ?
N1 Tm1 C20 110.2(2) . . ?
N4 Tm1 I1 138.62(15) . . ?
N4 Tm1 N2 137.1(2) . . ?
N4 Tm1 N1 82.6(2) . . ?
N4 Tm1 N3 56.2(2) . . ?
N4 Tm1 N5 93.2(2) . . ?
N4 Tm1 C7 109.9(2) . . ?
N4 Tm1 C20 28.4(2) . . ?
N3 Tm1 I1 82.40(17) . . ?
N3 Tm1 N5 89.7(2) . . ?
N3 Tm1 C7 165.7(2) . . ?
N3 Tm1 C20 28.0(2) . . ?
N5 Tm1 I1 86.60(15) . . ?
N5 Tm1 C7 87.5(2) . . ?
N5 Tm1 C20 89.4(2) . . ?
C7 Tm1 I1 111.37(17) . . ?
C20 Tm1 I1 110.32(16) . . ?
C20 Tm1 C7 137.9(2) . . ?
C35 O1 Tm1 123.7(4) . . ?
C32 O1 Tm1 126.2(4) . . ?
C32 O1 C35 109.2(6) . . ?
C8 N2 Tm1 146.3(5) . . ?
C7 N2 Tm1 94.3(5) . . ?
C7 N2 C8 118.4(6) . . ?
C6 N1 Tm1 147.6(5) . . ?
C7 N1 Tm1 94.7(5) . . ?
C7 N1 C6 117.7(6) . . ?
C20 N4 Tm1 94.3(5) . . ?
C20 N4 C19 120.0(7) . . ?
C19 N4 Tm1 144.8(5) . . ?
C20 N3 Tm1 93.1(5) . . ?
C20 N3 C21 118.2(7) . . ?
C21 N3 Tm1 145.2(6) . . ?
C27 N5 Tm1 123.6(5) . . ?
C31 N5 Tm1 118.6(5) . . ?
C31 N5 C27 117.8(7) . . ?
C9 C8 N2 124.2(7) . . ?
C9 C8 C13 114.4(7) . . ?
C13 C8 N2 121.4(7) . . ?
C1 C6 N1 120.7(7) . . ?
C5 C6 N1 123.9(7) . . ?
C5 C6 C1 115.3(7) . . ?
Tm1 C7 H7 177.8 . . ?
N2 C7 Tm1 57.6(4) . . ?
N2 C7 H7 122.5 . . ?
N1 C7 Tm1 57.6(4) . . ?
N1 C7 N2 115.1(7) . . ?
N1 C7 H7 122.5 . . ?
Tm1 C20 H20 173.2 . . ?
N4 C20 Tm1 57.3(4) . . ?
N4 C20 H20 122.1 . . ?
N3 C20 Tm1 58.9(4) . . ?
N3 C20 N4 115.7(7) . . ?
N3 C20 H20 122.1 . . ?
F8 C14 C19 118.0(7) . . ?
F8 C14 C15 118.2(7) . . ?
C15 C14 C19 123.8(8) . . ?
N4 C19 C18 124.3(7) . . ?
C14 C19 N4 121.0(7) . . ?
C14 C19 C18 114.6(7) . . ?
F3 C9 C8 117.9(7) . . ?
F3 C9 C10 117.5(7) . . ?
C10 C9 C8 124.6(8) . . ?
C36 O2 C39 109.9(9) . . ?
F7 C18 C19 117.2(7) . . ?
F7 C18 C17 118.9(7) . . ?
C17 C18 C19 123.8(8) . . ?
N5 C27 H27 119.4 . . ?
N5 C27 C28 121.2(8) . . ?
C28 C27 H27 119.4 . . ?
F2 C1 C6 117.7(7) . . ?
F2 C1 C2 118.9(7) . . ?
C2 C1 C6 123.3(8) . . ?
C40 O3 C40 107.6(17) 2_656 . ?
C22 C21 N3 122.6(7) . . ?
C26 C21 N3 122.8(7) . . ?
C26 C21 C22 114.6(7) . . ?
C18 C17 H17 120.7 . . ?
C18 C17 C16 118.6(8) . . ?
C16 C17 H17 120.7 . . ?
C31 C30 H30 121.1 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.7(8) . . ?
N5 C31 C30 123.6(8) . . ?
N5 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
F6 C22 C21 117.1(7) . . ?
F6 C22 C23 118.3(7) . . ?
C23 C22 C21 124.6(8) . . ?
F5 C26 C21 118.0(7) . . ?
F5 C26 C25 118.7(8) . . ?
C25 C26 C21 123.3(8) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.6(8) . . ?
C28 C29 H29 120.2 . . ?
O1 C35 H35A 110.7 . . ?
O1 C35 H35B 110.7 . . ?
O1 C35 C34 105.0(7) . . ?
H35A C35 H35B 108.8 . . ?
C34 C35 H35A 110.7 . . ?
C34 C35 H35B 110.7 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(8) . . ?
C3 C2 H2 120.5 . . ?
F1 C5 C6 117.9(7) . . ?
F1 C5 C4 118.5(7) . . ?
C6 C5 C4 123.6(8) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(8) . . ?
C29 C28 H28 120.0 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 118.0(8) . . ?
C16 C15 H15 121.0 . . ?
F4 C13 C8 117.6(8) . . ?
F4 C13 C12 118.5(7) . . ?
C12 C13 C8 123.9(8) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(8) . . ?
C11 C10 H10 120.5 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.6(8) . . ?
C3 C4 H4 120.7 . . ?
C13 C12 H12 120.4 . . ?
C13 C12 C11 119.3(8) . . ?
C11 C12 H12 120.4 . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 118.1(8) . . ?
C24 C23 H23 121.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(8) . . ?
C4 C3 H3 119.9 . . ?
C17 C16 C15 121.1(8) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
O1 C32 H32A 110.6 . . ?
O1 C32 H32B 110.6 . . ?
O1 C32 C33 105.9(6) . . ?
H32A C32 H32B 108.7 . . ?
C33 C32 H32A 110.6 . . ?
C33 C32 H32B 110.6 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.1(9) . . ?
C24 C25 H25 120.0 . . ?
C32 C33 H33A 111.4 . . ?
C32 C33 H33B 111.4 . . ?
H33A C33 H33B 109.3 . . ?
C34 C33 C32 101.6(7) . . ?
C34 C33 H33A 111.4 . . ?
C34 C33 H33B 111.4 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(8) . . ?
C25 C24 H24 120.3 . . ?
C10 C11 C12 118.9(8) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C35 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C33 C34 C35 104.7(7) . . ?
C33 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
H37A C37 H37B 109.3 . . ?
C36 C37 H37A 111.4 . . ?
C36 C37 H37B 111.4 . . ?
C38 C37 H37A 111.4 . . ?
C38 C37 H37B 111.4 . . ?
C38 C37 C36 101.8(11) . . ?
O2 C36 C37 104.1(9) . . ?
O2 C36 H36A 110.9 . . ?
O2 C36 H36B 110.9 . . ?
C37 C36 H36A 110.9 . . ?
C37 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
C37 C38 H38A 111.9 . . ?
C37 C38 H38B 111.9 . . ?
H38A C38 H38B 109.6 . . ?
C39 C38 C37 99.4(10) . . ?
C39 C38 H38A 111.9 . . ?
C39 C38 H38B 111.9 . . ?
O2 C39 C38 105.0(12) . . ?
O2 C39 H39A 110.7 . . ?
O2 C39 H39B 110.7 . . ?
C38 C39 H39A 110.7 . . ?
C38 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
O3 C40 H40A 110.1 . . ?
O3 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 O3 108.0(14) . . ?
C41 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
C40 C41 C41 104.5(10) . 2_656 ?
C40 C41 H41A 110.8 . . ?
C40 C41 H41B 110.8 . . ?
C41 C41 H41A 110.8 2_656 . ?
C41 C41 H41B 110.8 2_656 . ?
H41A C41 H41B 108.9 . . ?

_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_m
_database_code_depnum_ccdc_archive 'CCDC 2024525'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-07-20
_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         'C43 H29 F12 N6 O Yb, C4 H8 O'
_chemical_formula_sum            'C47 H37 F12 N6 O2 Yb'
_chemical_formula_weight         1118.86
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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                   10.075(2)
_cell_length_b                   11.999(2)
_cell_length_c                   20.207(4)
_cell_angle_alpha                84.61(3)
_cell_angle_beta                 82.90(3)
_cell_angle_gamma                66.73(3)
_cell_volume                     2224.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    2.200
_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    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.839
_exptl_transmission_factor_min   0.803
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54985
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         1.017
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_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                8633
_reflns_number_total             8997
_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    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.717
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8997
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.082
_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)+(0.0597P)²+2.7494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C46-C47
 1.5 with sigma of 0.01
3. Others
 Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C41A)=
 Sof(H41C)=Sof(H41D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=1-FVAR(1)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C45(H45A,H45B), C47(H47A,H47B), C44(H44A,H44B), C40(H40A,
 H40B), C42(H42A,H42B), C43(H43A,H43B), C41(H41A,H41B), C43A(H43C,H43D),
 C42A(H42C,H42D), C41A(H41C,H41D), C40A(H40C,H40D)
4.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C20(H20), C30(H30), C7(H7), C17(H17), C11(H11), C12(H12), C10(H10),
 C3(H3), C25(H25), C36(H36), C15(H15), C29(H29), C24(H24), C16(H16), C4(H4),
 C37(H37), C28(H28), C38(H38), C23(H23), C2(H2)
;
_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
Yb1 Yb 0.70079(2) 0.49050(2) 0.26344(2) 0.05370(8) Uani 1 1 d . . . . .
F4 F 0.3791(3) 0.7748(3) 0.30779(16) 0.0684(7) Uani 1 1 d . . . . .
F6 F 0.3763(3) 0.8404(3) 0.14483(16) 0.0752(8) Uani 1 1 d . . . . .
F10 F 0.8067(4) 0.0901(3) 0.37206(18) 0.0786(8) Uani 1 1 d . . . . .
F12 F 0.3052(4) 0.6055(3) 0.2645(2) 0.0932(11) Uani 1 1 d . . . . .
F8 F 0.5030(4) 0.3388(3) 0.1689(2) 0.0916(11) Uani 1 1 d . . . . .
F3 F 0.7802(3) 0.7545(3) 0.41335(19) 0.0804(9) Uani 1 1 d . . . . .
F5 F 0.8176(4) 0.7585(3) 0.2340(2) 0.0872(10) Uani 1 1 d . . . . .
F9 F 0.9033(4) 0.2144(4) 0.1501(2) 0.0964(11) Uani 1 1 d . . . . .
F7 F 0.7726(5) 0.5150(4) 0.01959(19) 0.0974(11) Uani 1 1 d . . . . .
F11 F 0.4540(4) 0.2779(4) 0.42490(18) 0.0889(10) Uani 1 1 d . . . . .
N5 N 0.5274(4) 0.4120(4) 0.3109(2) 0.0622(10) Uani 1 1 d . . . . .
N6 N 0.7453(4) 0.2781(3) 0.2712(2) 0.0594(9) Uani 1 1 d . . . . .
O1 O 0.9344(4) 0.4499(3) 0.21527(19) 0.0680(9) Uani 1 1 d . . . . .
N3 N 0.6361(4) 0.6664(3) 0.1908(2) 0.0579(9) Uani 1 1 d . . . . .
F1 F 1.0676(4) 0.2582(4) 0.3573(3) 0.1279(19) Uani 1 1 d . . . . .
N2 N 0.6503(4) 0.6338(3) 0.3452(2) 0.0589(9) Uani 1 1 d . . . . .
N1 N 0.7922(4) 0.4398(3) 0.3716(2) 0.0581(9) Uani 1 1 d . . . . .
N4 N 0.6406(4) 0.4970(4) 0.1509(2) 0.0632(10) Uani 1 1 d . . . . .
F2 F 0.6194(6) 0.4094(4) 0.4856(3) 0.132(2) Uani 1 1 d . . . . .
C21 C 0.6359(6) 0.4316(4) 0.0975(3) 0.0694(14) Uani 1 1 d . . . . .
C26 C 0.5676(7) 0.3496(5) 0.1072(4) 0.0785(17) Uani 1 1 d . . . . .
C32 C 0.8471(5) 0.1592(4) 0.2622(3) 0.0619(11) Uani 1 1 d . . . . .
C18 C 0.4728(6) 0.8799(4) 0.1671(3) 0.0652(12) Uani 1 1 d . . . . .
C19 C 0.6006(5) 0.7919(4) 0.1884(2) 0.0588(10) Uani 1 1 d . . . . .
C33 C 0.6159(5) 0.2964(4) 0.3019(2) 0.0585(10) Uani 1 1 d . . . . .
H33 H 0.587137 0.231031 0.316872 0.070 Uiso 1 1 calc R . . . .
C31 C 0.8802(6) 0.0661(5) 0.3112(3) 0.0666(12) Uani 1 1 d . . . . .
C20 C 0.6164(5) 0.6137(4) 0.1407(3) 0.0606(11) Uani 1 1 d . . . . .
H20 H 0.586578 0.656785 0.099652 0.073 Uiso 1 1 calc R . . . .
C34 C 0.3881(5) 0.4426(5) 0.3433(3) 0.0661(13) Uani 1 1 d . . . . .
C30 C 0.9866(6) -0.0505(5) 0.3011(4) 0.0798(17) Uani 1 1 d . . . . .
H30 H 1.004803 -0.111583 0.336229 0.096 Uiso 1 1 calc R . . . .
C7 C 0.7149(5) 0.5507(4) 0.3915(3) 0.0583(10) Uani 1 1 d . . . . .
H7 H 0.705917 0.570001 0.436753 0.070 Uiso 1 1 calc R . . . .
C9 C 0.6444(6) 0.8184(4) 0.3940(3) 0.0658(12) Uani 1 1 d . . . . .
C8 C 0.5823(5) 0.7571(4) 0.3610(3) 0.0591(10) Uani 1 1 d . . . . .
C13 C 0.4462(5) 0.8294(4) 0.3399(3) 0.0622(11) Uani 1 1 d . . . . .
C17 C 0.4347(7) 1.0035(5) 0.1689(3) 0.0804(16) Uani 1 1 d . . . . .
H17 H 0.345838 1.059423 0.153616 0.096 Uiso 1 1 calc R . . . .
C6 C 0.8394(6) 0.3441(4) 0.4209(3) 0.0631(11) Uani 1 1 d . . . . .
C11 C 0.4417(7) 1.0080(5) 0.3842(3) 0.0782(15) Uani 1 1 d . . . . .
H11 H 0.395111 1.092217 0.391759 0.094 Uiso 1 1 calc R . . . .
C22 C 0.7002(7) 0.4386(5) 0.0327(3) 0.0811(17) Uani 1 1 d . . . . .
C12 C 0.3748(6) 0.9522(4) 0.3507(3) 0.0707(13) Uani 1 1 d . . . . .
H12 H 0.281917 0.997156 0.335446 0.085 Uiso 1 1 calc R . . . .
C10 C 0.5776(7) 0.9406(5) 0.4068(3) 0.0746(14) Uani 1 1 d . . . . .
H10 H 0.623539 0.977945 0.430491 0.090 Uiso 1 1 calc R . . . .
C3 C 0.9545(14) 0.1505(7) 0.5137(5) 0.133(4) Uani 1 1 d . . . . .
H3 H 0.994162 0.087107 0.546308 0.160 Uiso 1 1 calc R . . . .
C35 C 0.3496(6) 0.3787(6) 0.4000(3) 0.0721(14) Uani 1 1 d . . . . .
C27 C 0.9299(6) 0.1292(5) 0.2008(3) 0.0732(14) Uani 1 1 d . . . . .
C39 C 0.2747(6) 0.5454(5) 0.3215(4) 0.0796(17) Uani 1 1 d . . . . .
C25 C 0.5641(9) 0.2796(6) 0.0578(4) 0.101(3) Uani 1 1 d . . . . .
H25 H 0.516672 0.224534 0.066673 0.121 Uiso 1 1 calc R . . . .
C36 C 0.2105(7) 0.4161(7) 0.4315(3) 0.0831(17) Uani 1 1 d . . . . .
H36 H 0.188382 0.369970 0.468798 0.100 Uiso 1 1 calc R . . . .
C14 C 0.6904(6) 0.8398(5) 0.2120(3) 0.0713(13) Uani 1 1 d . . . . .
C5 C 0.7577(9) 0.3281(5) 0.4774(4) 0.094(2) Uani 1 1 d . . . . .
C15 C 0.6577(7) 0.9618(5) 0.2155(3) 0.0816(16) Uani 1 1 d . . . . .
H15 H 0.722994 0.988601 0.232709 0.098 Uiso 1 1 calc R . . . .
C29 C 1.0646(6) -0.0751(5) 0.2393(4) 0.0865(19) Uani 1 1 d . . . . .
H29 H 1.137900 -0.153432 0.231852 0.104 Uiso 1 1 calc R . . . .
C24 C 0.6312(9) 0.2910(6) -0.0054(5) 0.111(3) Uani 1 1 d . . . . .
H24 H 0.630069 0.242805 -0.039835 0.133 Uiso 1 1 calc R . . . .
C16 C 0.5297(8) 1.0445(5) 0.1939(4) 0.0871(18) Uani 1 1 d . . . . .
H16 H 0.505942 1.129103 0.195851 0.105 Uiso 1 1 calc R . . . .
C1 C 0.9797(7) 0.2526(5) 0.4138(4) 0.0835(18) Uani 1 1 d . . . . .
C4 C 0.8138(13) 0.2327(7) 0.5251(4) 0.126(3) Uani 1 1 d . . . . .
H4 H 0.755567 0.225143 0.564591 0.152 Uiso 1 1 calc R . . . .
C37 C 0.1063(7) 0.5185(7) 0.4088(4) 0.097(2) Uani 1 1 d . . . . .
H37 H 0.011396 0.545196 0.431317 0.116 Uiso 1 1 calc R . . . .
C28 C 1.0365(6) 0.0133(6) 0.1887(4) 0.0863(18) Uani 1 1 d . . . . .
H28 H 1.088702 -0.003868 0.145916 0.104 Uiso 1 1 calc R . . . .
C38 C 0.1344(7) 0.5858(7) 0.3533(5) 0.102(2) Uani 1 1 d . . . . .
H38 H 0.060097 0.657511 0.337397 0.122 Uiso 1 1 calc R . . . .
C23 C 0.6989(8) 0.3708(6) -0.0186(4) 0.097(2) Uani 1 1 d . . . . .
H23 H 0.743768 0.379216 -0.061876 0.117 Uiso 1 1 calc R . . . .
C2 C 1.0347(10) 0.1581(6) 0.4587(6) 0.118(3) Uani 1 1 d . . . . .
H2 H 1.129949 0.098460 0.450190 0.142 Uiso 1 1 calc R . . . .
C46 C 0.7429(11) 0.8364(8) -0.0195(6) 0.131(4) Uani 1 1 d D . . . .
H46A H 0.771857 0.837340 -0.068132 0.157 Uiso 1 1 calc R . . . .
H46B H 0.664026 0.805797 -0.010905 0.157 Uiso 1 1 calc R . . . .
O2 O 0.8252(11) 0.9656(10) 0.0235(8) 0.256(6) Uani 1 1 d . . . . .
C45 C 0.8643(12) 0.7622(9) 0.0164(7) 0.153(4) Uani 1 1 d . . . . .
H45A H 0.937336 0.701589 -0.013292 0.184 Uiso 1 1 calc R . . . .
H45B H 0.831996 0.718079 0.054581 0.184 Uiso 1 1 calc R . . . .
C47 C 0.6971(12) 0.9549(8) 0.0051(6) 0.136(3) Uani 1 1 d D . . . .
H47A H 0.624729 0.965059 0.044308 0.164 Uiso 1 1 calc R . . . .
H47B H 0.652663 1.017789 -0.029896 0.164 Uiso 1 1 calc R . . . .
C44 C 0.9286(11) 0.8372(10) 0.0404(7) 0.149(4) Uani 1 1 d . . . . .
H44A H 1.026738 0.820625 0.017464 0.178 Uiso 1 1 calc R . . . .
H44B H 0.935573 0.823144 0.089110 0.178 Uiso 1 1 calc R . . . .
C40 C 1.0616(13) 0.3579(12) 0.2468(7) 0.066(4) Uani 0.400(12) 1 d . . P A 1
H40A H 1.041738 0.286581 0.266268 0.079 Uiso 0.400(12) 1 calc R . P A 1
H40B H 1.092432 0.392992 0.281558 0.079 Uiso 0.400(12) 1 calc R . P A 1
C42 C 1.1376(19) 0.4530(17) 0.1487(10) 0.085(5) Uani 0.400(12) 1 d . . P A 1
H42A H 1.170614 0.505435 0.171617 0.102 Uiso 0.400(12) 1 calc R . P A 1
H42B H 1.178585 0.447153 0.101444 0.102 Uiso 0.400(12) 1 calc R . P A 1
C43 C 0.9791(16) 0.495(2) 0.1551(8) 0.078(5) Uani 0.400(12) 1 d . . P A 1
H43A H 0.934739 0.584706 0.153177 0.093 Uiso 0.400(12) 1 calc R . P A 1
H43B H 0.947708 0.466026 0.117853 0.093 Uiso 0.400(12) 1 calc R . P A 1
C41 C 1.1745(19) 0.3255(14) 0.1852(13) 0.079(5) Uani 0.400(12) 1 d . . P A 1
H41A H 1.160735 0.267910 0.157417 0.095 Uiso 0.400(12) 1 calc R . P A 1
H41B H 1.275002 0.291066 0.198197 0.095 Uiso 0.400(12) 1 calc R . P A 1
C43A C 0.9994(14) 0.4250(15) 0.1425(6) 0.089(4) Uani 0.600(12) 1 d . . P A 2
H43C H 0.958831 0.374569 0.122384 0.107 Uiso 0.600(12) 1 calc R . P A 2
H43D H 0.978593 0.502044 0.115339 0.107 Uiso 0.600(12) 1 calc R . P A 2
C42A C 1.1529(15) 0.361(2) 0.1462(8) 0.119(7) Uani 0.600(12) 1 d . . P A 2
H42C H 1.207561 0.389654 0.109035 0.143 Uiso 0.600(12) 1 calc R . P A 2
H42D H 1.180802 0.272921 0.143369 0.143 Uiso 0.600(12) 1 calc R . P A 2
C41A C 1.1854(14) 0.388(2) 0.2125(8) 0.127(7) Uani 0.600(12) 1 d . . P A 2
H41C H 1.257987 0.425934 0.205924 0.153 Uiso 0.600(12) 1 calc R . P A 2
H41D H 1.223664 0.312928 0.241010 0.153 Uiso 0.600(12) 1 calc R . P A 2
C40A C 1.0383(9) 0.4780(9) 0.2452(5) 0.071(3) Uani 0.600(12) 1 d . . P A 2
H40C H 1.029999 0.463319 0.294321 0.085 Uiso 0.600(12) 1 calc R . P A 2
H40D H 1.026410 0.563429 0.234628 0.085 Uiso 0.600(12) 1 calc R . 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
Yb1 N5 2.362(4) . ?
Yb1 N6 2.400(4) . ?
Yb1 O1 2.311(3) . ?
Yb1 N3 2.367(4) . ?
Yb1 N2 2.361(4) . ?
Yb1 N1 2.409(4) . ?
Yb1 N4 2.411(4) . ?
Yb1 C33 2.799(5) . ?
Yb1 C20 2.811(5) . ?
Yb1 C7 2.785(5) . ?
F4 C13 1.359(5) . ?
F6 C18 1.373(6) . ?
F10 C31 1.348(7) . ?
F12 C39 1.369(8) . ?
F8 C26 1.352(8) . ?
F3 C9 1.364(6) . ?
F5 C14 1.366(6) . ?
F9 C27 1.349(7) . ?
F7 C22 1.369(8) . ?
F11 C35 1.353(7) . ?
N5 C33 1.335(6) . ?
N5 C34 1.393(6) . ?
N6 C32 1.403(6) . ?
N6 C33 1.317(6) . ?
O1 C40 1.489(13) . ?
O1 C43 1.380(16) . ?
O1 C43A 1.539(13) . ?
O1 C40A 1.432(9) . ?
N3 C19 1.401(6) . ?
N3 C20 1.317(6) . ?
F1 C1 1.368(9) . ?
N2 C7 1.325(6) . ?
N2 C8 1.412(6) . ?
N1 C7 1.320(6) . ?
N1 C6 1.417(6) . ?
N4 C21 1.408(6) . ?
N4 C20 1.323(6) . ?
F2 C5 1.349(8) . ?
C21 C26 1.395(9) . ?
C21 C22 1.399(9) . ?
C26 C25 1.377(8) . ?
C32 C31 1.386(8) . ?
C32 C27 1.398(8) . ?
C18 C19 1.391(7) . ?
C18 C17 1.380(7) . ?
C19 C14 1.395(7) . ?
C31 C30 1.401(7) . ?
C34 C35 1.420(9) . ?
C34 C39 1.389(8) . ?
C30 C29 1.381(10) . ?
C9 C8 1.392(7) . ?
C9 C10 1.386(7) . ?
C8 C13 1.396(7) . ?
C13 C12 1.386(6) . ?
C17 C16 1.396(9) . ?
C6 C5 1.366(9) . ?
C6 C1 1.406(8) . ?
C11 C12 1.383(8) . ?
C11 C10 1.396(9) . ?
C22 C23 1.380(8) . ?
C3 C4 1.375(14) . ?
C3 C2 1.310(15) . ?
C35 C36 1.380(8) . ?
C27 C28 1.402(7) . ?
C39 C38 1.391(9) . ?
C25 C24 1.390(13) . ?
C36 C37 1.348(11) . ?
C14 C15 1.374(8) . ?
C5 C4 1.406(11) . ?
C15 C16 1.373(9) . ?
C29 C28 1.371(10) . ?
C24 C23 1.370(13) . ?
C1 C2 1.360(11) . ?
C37 C38 1.386(12) . ?
C46 C45 1.433(14) . ?
C46 C47 1.429(8) . ?
O2 C47 1.443(14) . ?
O2 C44 1.515(13) . ?
C45 C44 1.443(15) . ?
C40 C41 1.54(2) . ?
C42 C43 1.46(2) . ?
C42 C41 1.56(2) . ?
C43A C42A 1.438(19) . ?
C42A C41A 1.51(2) . ?
C41A C40A 1.556(18) . ?

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
N5 Yb1 N6 56.39(13) . . ?
N5 Yb1 N3 121.40(14) . . ?
N5 Yb1 N1 84.70(15) . . ?
N5 Yb1 N4 93.97(15) . . ?
N5 Yb1 C33 28.40(13) . . ?
N5 Yb1 C20 109.37(15) . . ?
N5 Yb1 C7 87.43(15) . . ?
N6 Yb1 N1 81.27(14) . . ?
N6 Yb1 N4 87.98(15) . . ?
N6 Yb1 C33 28.02(13) . . ?
N6 Yb1 C20 116.00(14) . . ?
N6 Yb1 C7 106.05(15) . . ?
O1 Yb1 N5 147.33(13) . . ?
O1 Yb1 N6 90.97(14) . . ?
O1 Yb1 N3 84.96(14) . . ?
O1 Yb1 N2 107.47(14) . . ?
O1 Yb1 N1 89.24(14) . . ?
O1 Yb1 N4 85.41(14) . . ?
O1 Yb1 C33 118.94(14) . . ?
O1 Yb1 C20 84.79(14) . . ?
O1 Yb1 C7 102.03(13) . . ?
N3 Yb1 N6 143.78(14) . . ?
N3 Yb1 N1 134.48(13) . . ?
N3 Yb1 N4 55.85(13) . . ?
N3 Yb1 C33 139.63(13) . . ?
N3 Yb1 C20 27.81(13) . . ?
N3 Yb1 C7 110.00(13) . . ?
N2 Yb1 N5 95.69(14) . . ?
N2 Yb1 N6 132.40(15) . . ?
N2 Yb1 N3 82.62(14) . . ?
N2 Yb1 N1 56.33(13) . . ?
N2 Yb1 N4 135.72(13) . . ?
N2 Yb1 C33 115.61(15) . . ?
N2 Yb1 C20 109.24(14) . . ?
N2 Yb1 C7 28.33(14) . . ?
N1 Yb1 N4 167.90(13) . . ?
N1 Yb1 C33 81.28(14) . . ?
N1 Yb1 C20 161.74(14) . . ?
N1 Yb1 C7 28.27(13) . . ?
N4 Yb1 C33 91.82(15) . . ?
N4 Yb1 C20 28.03(14) . . ?
N4 Yb1 C7 163.82(13) . . ?
C33 Yb1 C20 116.66(14) . . ?
C7 Yb1 C33 96.92(14) . . ?
C7 Yb1 C20 137.32(14) . . ?
C33 N5 Yb1 94.3(3) . . ?
C33 N5 C34 121.4(4) . . ?
C34 N5 Yb1 144.1(3) . . ?
C32 N6 Yb1 146.7(3) . . ?
C33 N6 Yb1 93.1(3) . . ?
C33 N6 C32 119.8(4) . . ?
C40 O1 Yb1 120.8(6) . . ?
C43 O1 Yb1 128.7(7) . . ?
C43 O1 C40 110.3(9) . . ?
C43A O1 Yb1 130.3(5) . . ?
C40A O1 Yb1 123.2(4) . . ?
C40A O1 C43A 104.4(7) . . ?
C19 N3 Yb1 143.0(3) . . ?
C20 N3 Yb1 95.2(3) . . ?
C20 N3 C19 121.2(4) . . ?
C7 N2 Yb1 93.9(3) . . ?
C7 N2 C8 119.7(4) . . ?
C8 N2 Yb1 146.4(3) . . ?
C7 N1 Yb1 91.9(3) . . ?
C7 N1 C6 118.3(4) . . ?
C6 N1 Yb1 143.2(3) . . ?
C21 N4 Yb1 147.4(3) . . ?
C20 N4 Yb1 93.0(3) . . ?
C20 N4 C21 119.1(5) . . ?
C26 C21 N4 120.6(6) . . ?
C26 C21 C22 114.6(5) . . ?
C22 C21 N4 124.8(6) . . ?
F8 C26 C21 117.4(5) . . ?
F8 C26 C25 119.1(7) . . ?
C25 C26 C21 123.4(8) . . ?
C31 C32 N6 125.1(5) . . ?
C31 C32 C27 114.9(5) . . ?
C27 C32 N6 119.9(5) . . ?
F6 C18 C19 117.4(4) . . ?
F6 C18 C17 118.1(5) . . ?
C17 C18 C19 124.5(5) . . ?
C18 C19 N3 125.0(4) . . ?
C18 C19 C14 113.6(4) . . ?
C14 C19 N3 121.3(4) . . ?
N5 C33 Yb1 57.3(3) . . ?
N6 C33 Yb1 58.9(2) . . ?
N6 C33 N5 116.1(4) . . ?
F10 C31 C32 117.8(4) . . ?
F10 C31 C30 118.5(5) . . ?
C32 C31 C30 123.7(6) . . ?
N3 C20 Yb1 57.0(3) . . ?
N3 C20 N4 115.9(5) . . ?
N4 C20 Yb1 58.9(3) . . ?
N5 C34 C35 125.3(5) . . ?
C39 C34 N5 119.9(6) . . ?
C39 C34 C35 114.8(5) . . ?
C29 C30 C31 118.9(6) . . ?
N2 C7 Yb1 57.8(2) . . ?
N1 C7 Yb1 59.8(3) . . ?
N1 C7 N2 116.8(4) . . ?
F3 C9 C8 117.7(4) . . ?
F3 C9 C10 118.4(5) . . ?
C10 C9 C8 123.8(5) . . ?
C9 C8 N2 124.8(4) . . ?
C9 C8 C13 114.6(4) . . ?
C13 C8 N2 120.5(4) . . ?
F4 C13 C8 117.5(4) . . ?
F4 C13 C12 118.3(4) . . ?
C12 C13 C8 124.2(5) . . ?
C18 C17 C16 118.5(6) . . ?
C5 C6 N1 125.6(5) . . ?
C5 C6 C1 113.6(6) . . ?
C1 C6 N1 120.8(6) . . ?
C12 C11 C10 120.1(5) . . ?
F7 C22 C21 118.0(5) . . ?
F7 C22 C23 117.9(7) . . ?
C23 C22 C21 124.1(7) . . ?
C11 C12 C13 118.5(5) . . ?
C9 C10 C11 118.8(5) . . ?
C2 C3 C4 121.1(8) . . ?
F11 C35 C34 118.7(5) . . ?
F11 C35 C36 118.7(6) . . ?
C36 C35 C34 122.6(6) . . ?
F9 C27 C32 118.6(4) . . ?
F9 C27 C28 118.3(6) . . ?
C32 C27 C28 123.0(6) . . ?
F12 C39 C34 116.6(5) . . ?
F12 C39 C38 119.9(6) . . ?
C34 C39 C38 123.4(7) . . ?
C26 C25 C24 118.7(8) . . ?
C37 C36 C35 119.5(7) . . ?
F5 C14 C19 116.8(4) . . ?
F5 C14 C15 118.8(5) . . ?
C15 C14 C19 124.4(5) . . ?
F2 C5 C6 116.6(6) . . ?
F2 C5 C4 121.1(7) . . ?
C6 C5 C4 122.3(7) . . ?
C16 C15 C14 119.3(6) . . ?
C28 C29 C30 120.2(5) . . ?
C23 C24 C25 120.9(6) . . ?
C15 C16 C17 119.6(5) . . ?
F1 C1 C6 117.8(6) . . ?
C2 C1 F1 117.3(7) . . ?
C2 C1 C6 124.8(8) . . ?
C3 C4 C5 118.9(9) . . ?
C36 C37 C38 121.5(6) . . ?
C29 C28 C27 119.3(6) . . ?
C37 C38 C39 118.1(7) . . ?
C24 C23 C22 118.3(8) . . ?
C3 C2 C1 119.1(8) . . ?
C47 C46 C45 105.0(9) . . ?
C47 O2 C44 105.7(10) . . ?
C46 C45 C44 109.9(9) . . ?
C46 C47 O2 106.6(9) . . ?
C45 C44 O2 103.8(10) . . ?
O1 C40 C41 100.0(12) . . ?
C43 C42 C41 98.9(15) . . ?
O1 C43 C42 109.0(14) . . ?
C40 C41 C42 100.7(11) . . ?
C42A C43A O1 105.2(10) . . ?
C43A C42A C41A 106.7(13) . . ?
C42A C41A C40A 105.6(11) . . ?
O1 C40A C41A 102.6(9) . . ?

_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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2024530'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-07-20
_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         '4(C43 H29 Er F12 N6 O), C4 H8 O'
_chemical_formula_sum            'C176 H124 Er4 F48 N24 O5'
_chemical_formula_weight         4236.02
_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'
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'
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                   14.4237(10)
_cell_length_b                   16.3753(12)
_cell_length_c                   19.3779(14)
_cell_angle_alpha                69.357(2)
_cell_angle_beta                 85.193(3)
_cell_angle_gamma                69.548(2)
_cell_volume                     4009.0(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.70
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'SADABS-2014/3 (Bruker AXS, 2014)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2092
_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  0.1182
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65596
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.124
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11360
_reflns_number_total             14141
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.908
_refine_diff_density_min         -2.747
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         14141
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.045
_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)+(0.0538P)²+16.1563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1208
_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. Restrained distances
 C87-C90 = C88-C89
 1.5 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C87, C88, C89, C90, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H86C)=Sof(H86D)=Sof(H84C)=Sof(H84D)=Sof(C85A)=Sof(H85C)=Sof(H85D)=1-FVAR(1)
 Sof(H86A)=Sof(H86B)=Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85A)=Sof(H85B)=FVAR(1)
 Fixed Sof: C88(0.5) H88A(0.5) H88B(0.5) O3(0.5) C87(0.5) H87A(0.5) H87B(0.5)
 C89(0.5) H89A(0.5) H89B(0.5) C90(0.5) H90A(0.5) H90B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C41(H41A,H41B), C42(H42A,H42B), C40(H40A,H40B), C83(H83A,
 H83B), C86(H86A,H86B), C86(H86C,H86D), C88(H88A,H88B), C84(H84A,H84B),
 C84(H84C,H84D), C87(H87A,H87B), C85(H85A,H85B), C89(H89A,H89B), C90(H90A,H90B),
  C85A(H85C,H85D)
5.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C7(H7), C24(H24), C47(H47), C71(H71), C72(H72), C20(H20), C53(H53),
 C17(H17), C25(H25), C50(H50), C80(H80), C11(H11), C73(H73), C46(H46), C30(H30),
  C2(H2), C68(H68), C36(H36), C15(H15), C10(H10), C4(H4), C63(H63), C54(H54),
 C28(H28), C55(H55), C33(H33), C79(H79), C66(H66), C3(H3), C38(H38), C12(H12),
 C67(H67), C60(H60), C81(H81), C76(H76), C59(H59), C37(H37), C45(H45), C61(H61),
  C29(H29), C16(H16)
;
_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
Er1 Er 0.65042(2) 0.24545(2) 0.80809(2) 0.01539(8) Uani 1 1 d . . . . .
Er2 Er -0.03469(2) 0.74032(2) 0.69426(2) 0.01764(8) Uani 1 1 d . . . . .
F15 F -0.3490(2) 0.7838(2) 0.59264(17) 0.0285(8) Uani 1 1 d . . . . .
F2 F 0.5471(3) 0.2058(3) 0.59594(16) 0.0282(8) Uani 1 1 d . . . . .
F24 F 0.1405(2) 0.7481(2) 0.55839(17) 0.0302(8) Uani 1 1 d . . . . .
F11 F 0.3421(2) 0.2859(3) 0.92060(17) 0.0306(8) Uani 1 1 d . . . . .
F5 F 0.9966(2) 0.2690(3) 0.75578(18) 0.0330(8) Uani 1 1 d . . . . .
F10 F 0.4975(3) 0.3243(3) 1.02025(17) 0.0302(8) Uani 1 1 d . . . . .
F9 F 0.7238(3) 0.4326(3) 0.85709(17) 0.0309(8) Uani 1 1 d . . . . .
F8 F 0.6130(2) 0.3461(2) 0.60142(17) 0.0261(7) Uani 1 1 d . . . . .
F1 F 0.4626(2) 0.1171(2) 0.84450(16) 0.0248(7) Uani 1 1 d . . . . .
F4 F 0.9239(2) 0.0208(2) 0.84497(16) 0.0265(7) Uani 1 1 d . . . . .
F16 F -0.2075(3) 0.6390(2) 0.83388(17) 0.0303(8) Uani 1 1 d . . . . .
F7 F 0.7309(3) 0.5292(2) 0.68496(17) 0.0281(8) Uani 1 1 d . . . . .
F19 F 0.0768(3) 0.7766(3) 0.90939(18) 0.0353(9) Uani 1 1 d . . . . .
F17 F -0.3003(3) 0.9328(3) 0.67034(17) 0.0326(8) Uani 1 1 d . . . . .
F21 F -0.0770(2) 0.4928(3) 0.77970(18) 0.0311(8) Uani 1 1 d . . . . .
F3 F 0.7949(2) 0.2199(3) 0.60664(17) 0.0332(8) Uani 1 1 d . . . . .
F22 F 0.1450(3) 0.5354(3) 0.91594(18) 0.0343(8) Uani 1 1 d . . . . .
F23 F 0.3301(3) 0.5687(3) 0.78050(17) 0.0333(8) Uani 1 1 d . . . . .
F12 F 0.4175(2) 0.3915(2) 0.67131(16) 0.0276(8) Uani 1 1 d . . . . .
F6 F 0.8056(3) 0.1687(3) 0.95579(17) 0.0348(9) Uani 1 1 d . . . . .
F14 F -0.1909(2) 0.7414(3) 0.47874(18) 0.0310(8) Uani 1 1 d . . . . .
F13 F 0.1261(2) 0.5661(3) 0.59295(18) 0.0308(8) Uani 1 1 d . . . . .
F20 F 0.1489(3) 0.8613(3) 0.65923(17) 0.0337(8) Uani 1 1 d . . . . .
F18 F -0.1806(3) 0.7777(3) 0.91669(18) 0.0383(9) Uani 1 1 d . . . . .
O1 O 0.6511(3) 0.1207(3) 0.91439(19) 0.0229(9) Uani 1 1 d . . . . .
O2 O -0.0847(3) 0.8818(3) 0.5966(2) 0.0268(9) Uani 1 1 d . . . . .
N3 N 0.8059(3) 0.2650(3) 0.8127(2) 0.0177(10) Uani 1 1 d . . . . .
N1 N 0.5969(3) 0.1648(3) 0.7471(2) 0.0169(9) Uani 1 1 d . . . . .
N5 N 0.5893(3) 0.3424(3) 0.8835(2) 0.0180(10) Uani 1 1 d . . . . .
N12 N 0.1391(3) 0.6580(3) 0.7028(2) 0.0197(10) Uani 1 1 d . . . . .
N7 N -0.0627(3) 0.6807(3) 0.6028(2) 0.0188(10) Uani 1 1 d . . . . .
N4 N 0.7015(3) 0.3587(3) 0.7146(2) 0.0188(10) Uani 1 1 d . . . . .
N10 N 0.0200(3) 0.8151(3) 0.7609(2) 0.0213(10) Uani 1 1 d . . . . .
N2 N 0.7588(3) 0.1354(3) 0.7552(2) 0.0182(10) Uani 1 1 d . . . . .
N6 N 0.4807(3) 0.3275(3) 0.8156(2) 0.0196(10) Uani 1 1 d . . . . .
N8 N -0.1796(3) 0.7084(3) 0.6846(2) 0.0195(10) Uani 1 1 d . . . . .
N9 N -0.1393(3) 0.8302(4) 0.7652(3) 0.0248(11) Uani 1 1 d . . . . .
N11 N 0.0414(3) 0.5931(4) 0.7831(2) 0.0225(10) Uani 1 1 d . . . . .
C23 C 0.6714(4) 0.5850(4) 0.5620(3) 0.0239(12) Uani 1 1 d . . . . .
H23 H 0.681447 0.641885 0.554071 0.029 Uiso 1 1 calc R . . . .
C7 C 0.6842(4) 0.1338(4) 0.7213(3) 0.0179(11) Uani 1 1 d . . . . .
H7 H 0.693145 0.111855 0.681096 0.021 Uiso 1 1 calc R . . . .
C24 C 0.6341(4) 0.5706(4) 0.5052(3) 0.0212(12) Uani 1 1 d . . . . .
H24 H 0.621174 0.617001 0.457407 0.025 Uiso 1 1 calc R . . . .
C48 C -0.0966(4) 0.6828(4) 0.4790(3) 0.0203(12) Uani 1 1 d . . . . .
C32 C 0.6096(4) 0.3769(4) 0.9349(3) 0.0184(11) Uani 1 1 d . . . . .
C47 C -0.0682(5) 0.6574(5) 0.4181(3) 0.0282(14) Uani 1 1 d . . . . .
H47 H -0.114106 0.678657 0.377773 0.034 Uiso 1 1 calc R . . . .
C19 C 0.8946(4) 0.2235(4) 0.8533(3) 0.0194(12) Uani 1 1 d . . . . .
C49 C -0.0343(4) 0.6537(4) 0.5406(3) 0.0193(12) Uani 1 1 d . . . . .
C34 C 0.3844(4) 0.3406(4) 0.7968(3) 0.0180(11) Uani 1 1 d . . . . .
C5 C 0.4837(4) 0.1818(4) 0.6487(3) 0.0188(11) Uani 1 1 d . . . . .
C71 C 0.3145(4) 0.7072(4) 0.5565(3) 0.0264(13) Uani 1 1 d . . . . .
H71 H 0.310285 0.740824 0.504966 0.032 Uiso 1 1 calc R . . . .
C70 C 0.2302(4) 0.7027(4) 0.5950(3) 0.0218(12) Uani 1 1 d . . . . .
C18 C 0.9887(4) 0.2223(4) 0.8287(3) 0.0237(12) Uani 1 1 d . . . . .
C72 C 0.4044(4) 0.6615(5) 0.5947(3) 0.0299(14) Uani 1 1 d . . . . .
H72 H 0.463364 0.662665 0.569217 0.036 Uiso 1 1 calc R . . . .
C77 C 0.0332(4) 0.5184(4) 0.8450(3) 0.0204(12) Uani 1 1 d . . . . .
C20 C 0.7880(4) 0.3337(4) 0.7491(3) 0.0184(11) Uani 1 1 d . . . . .
H20 H 0.834505 0.363981 0.728872 0.022 Uiso 1 1 calc R . . . .
C75 C 0.2305(4) 0.6554(4) 0.6703(3) 0.0204(12) Uani 1 1 d . . . . .
C27 C 0.6810(4) 0.4188(4) 0.9234(3) 0.0223(12) Uani 1 1 d . . . . .
C14 C 0.8959(4) 0.1718(4) 0.9282(3) 0.0261(13) Uani 1 1 d . . . . .
C6 C 0.5113(4) 0.1604(4) 0.7218(3) 0.0185(11) Uani 1 1 d . . . . .
C53 C -0.4508(5) 0.7480(5) 0.6924(3) 0.0308(14) Uani 1 1 d . . . . .
H53 H -0.506723 0.773636 0.659140 0.037 Uiso 1 1 calc R . . . .
C21 C 0.6785(4) 0.4314(4) 0.6462(3) 0.0170(11) Uani 1 1 d . . . . .
C31 C 0.5659(4) 0.3678(4) 1.0033(3) 0.0212(12) Uani 1 1 d . . . . .
C17 C 1.0739(5) 0.1748(5) 0.8724(3) 0.0313(14) Uani 1 1 d . . . . .
H17 H 1.135971 0.175636 0.852138 0.038 Uiso 1 1 calc R . . . .
C13 C 0.8735(4) 0.1631(4) 0.6541(3) 0.0242(13) Uani 1 1 d . . . . .
C78 C -0.0277(4) 0.4699(4) 0.8441(3) 0.0226(12) Uani 1 1 d . . . . .
C52 C -0.3576(4) 0.7464(4) 0.6671(3) 0.0236(12) Uani 1 1 d . . . . .
C25 C 0.6156(4) 0.4896(4) 0.5174(3) 0.0221(12) Uani 1 1 d . . . . .
H25 H 0.589968 0.479562 0.478718 0.026 Uiso 1 1 calc R . . . .
C35 C 0.3135(4) 0.3196(4) 0.8478(3) 0.0218(12) Uani 1 1 d . . . . .
C39 C 0.3519(4) 0.3716(4) 0.7229(3) 0.0208(12) Uani 1 1 d . . . . .
C50 C -0.1481(4) 0.6759(4) 0.6305(3) 0.0199(12) Uani 1 1 d . . . . .
H50 H -0.185562 0.649771 0.612149 0.024 Uiso 1 1 calc R . . . .
C22 C 0.6936(4) 0.5152(4) 0.6301(3) 0.0187(11) Uani 1 1 d . . . . .
C51 C -0.2726(4) 0.7077(4) 0.7121(3) 0.0227(12) Uani 1 1 d . . . . .
C1 C 0.4408(4) 0.1383(4) 0.7724(3) 0.0208(12) Uani 1 1 d . . . . .
C80 C 0.0158(5) 0.3716(4) 0.9693(3) 0.0308(14) Uani 1 1 d . . . . .
H80 H 0.009819 0.321840 1.011242 0.037 Uiso 1 1 calc R . . . .
C57 C -0.2345(4) 0.8531(4) 0.7920(3) 0.0204(12) Uani 1 1 d . . . . .
C11 C 1.0468(4) 0.0966(4) 0.6769(3) 0.0272(13) Uani 1 1 d . . . . .
H11 H 1.111980 0.088314 0.659828 0.033 Uiso 1 1 calc R . . . .
C73 C 0.4104(4) 0.6138(5) 0.6702(3) 0.0288(14) Uani 1 1 d . . . . .
H73 H 0.472484 0.582718 0.696912 0.035 Uiso 1 1 calc R . . . .
C46 C 0.0270(5) 0.6009(4) 0.4161(3) 0.0296(14) Uani 1 1 d . . . . .
H46 H 0.047349 0.581984 0.374572 0.036 Uiso 1 1 calc R . . . .
C9 C 0.9378(4) 0.0645(4) 0.7729(3) 0.0206(12) Uani 1 1 d . . . . .
C30 C 0.5910(4) 0.3973(4) 1.0553(3) 0.0245(13) Uani 1 1 d . . . . .
H30 H 0.559340 0.389466 1.100955 0.029 Uiso 1 1 calc R . . . .
C2 C 0.3537(4) 0.1348(4) 0.7533(3) 0.0264(13) Uani 1 1 d . . . . .
H2 H 0.309546 0.117659 0.790167 0.032 Uiso 1 1 calc R . . . .
C68 C 0.2596(4) 0.8530(4) 0.7452(3) 0.0304(14) Uani 1 1 d . . . . .
H68 H 0.302412 0.869053 0.706781 0.036 Uiso 1 1 calc R . . . .
C36 C 0.2211(4) 0.3295(4) 0.8289(3) 0.0265(13) Uani 1 1 d . . . . .
H36 H 0.176224 0.314835 0.865981 0.032 Uiso 1 1 calc R . . . .
C74 C 0.3230(4) 0.6127(4) 0.7055(3) 0.0227(12) Uani 1 1 d . . . . .
C15 C 0.9772(5) 0.1234(5) 0.9746(3) 0.0310(14) Uani 1 1 d . . . . .
H15 H 0.971972 0.089081 1.024857 0.037 Uiso 1 1 calc R . . . .
C10 C 1.0333(4) 0.0513(4) 0.7506(3) 0.0258(13) Uani 1 1 d . . . . .
H10 H 1.088236 0.012511 0.784417 0.031 Uiso 1 1 calc R . . . .
C4 C 0.3957(4) 0.1811(4) 0.6265(3) 0.0259(13) Uani 1 1 d . . . . .
H4 H 0.380248 0.197136 0.575635 0.031 Uiso 1 1 calc R . . . .
C63 C -0.0650(4) 0.8399(4) 0.7918(3) 0.0238(13) Uani 1 1 d . . . . .
H63 H -0.072000 0.863534 0.830977 0.029 Uiso 1 1 calc R . . . .
C8 C 0.8538(4) 0.1196(4) 0.7267(3) 0.0190(11) Uani 1 1 d . . . . .
C54 C -0.4596(5) 0.7111(5) 0.7674(4) 0.0344(15) Uani 1 1 d . . . . .
H54 H -0.522634 0.711499 0.786281 0.041 Uiso 1 1 calc R . . . .
C28 C 0.7087(4) 0.4493(4) 0.9733(3) 0.0272(13) Uani 1 1 d . . . . .
H28 H 0.758300 0.477324 0.962387 0.033 Uiso 1 1 calc R . . . .
C56 C -0.2872(4) 0.6740(4) 0.7870(3) 0.0242(13) Uani 1 1 d . . . . .
C55 C -0.3787(5) 0.6739(4) 0.8153(3) 0.0298(14) Uani 1 1 d . . . . .
H55 H -0.385185 0.648447 0.867021 0.036 Uiso 1 1 calc R . . . .
C33 C 0.4964(4) 0.3624(4) 0.8646(3) 0.0200(12) Uani 1 1 d . . . . .
H33 H 0.443273 0.399645 0.884665 0.024 Uiso 1 1 calc R . . . .
C79 C -0.0384(4) 0.3981(4) 0.9040(3) 0.0294(14) Uani 1 1 d . . . . .
H79 H -0.081819 0.367092 0.901034 0.035 Uiso 1 1 calc R . . . .
C66 C 0.2211(5) 0.8119(5) 0.8723(3) 0.0318(14) Uani 1 1 d . . . . .
H66 H 0.237181 0.799210 0.922391 0.038 Uiso 1 1 calc R . . . .
C3 C 0.3300(4) 0.1565(4) 0.6796(3) 0.0269(13) Uani 1 1 d . . . . .
H3 H 0.269483 0.154644 0.665549 0.032 Uiso 1 1 calc R . . . .
C38 C 0.2591(4) 0.3826(4) 0.7009(3) 0.0257(13) Uani 1 1 d . . . . .
H38 H 0.240617 0.404284 0.649924 0.031 Uiso 1 1 calc R . . . .
C58 C -0.3170(4) 0.9020(4) 0.7438(3) 0.0237(13) Uani 1 1 d . . . . .
C64 C 0.1060(4) 0.8212(4) 0.7827(3) 0.0208(12) Uani 1 1 d . . . . .
C26 C 0.6356(4) 0.4230(4) 0.5880(3) 0.0193(11) Uani 1 1 d . . . . .
C12 C 0.9671(4) 0.1530(4) 0.6287(3) 0.0285(14) Uani 1 1 d . . . . .
H12 H 0.976480 0.184649 0.578535 0.034 Uiso 1 1 calc R . . . .
C67 C 0.2842(5) 0.8379(5) 0.8182(3) 0.0327(15) Uani 1 1 d . . . . .
H67 H 0.342676 0.845313 0.830128 0.039 Uiso 1 1 calc R . . . .
C43 C 0.6089(5) 0.1266(4) 0.9842(3) 0.0282(14) Uani 1 1 d . . . . .
H43A H 0.535740 0.147110 0.980571 0.034 Uiso 1 1 calc R . . . .
H43B H 0.628326 0.170649 0.998977 0.034 Uiso 1 1 calc R . . . .
C65 C 0.1357(4) 0.8043(4) 0.8543(3) 0.0266(13) Uani 1 1 d . . . . .
C60 C -0.4306(5) 0.8863(5) 0.8382(4) 0.0323(15) Uani 1 1 d . . . . .
H60 H -0.496699 0.896966 0.853592 0.039 Uiso 1 1 calc R . . . .
C44 C 0.0615(4) 0.5983(4) 0.5350(3) 0.0232(12) Uani 1 1 d . . . . .
C81 C 0.0780(5) 0.4176(4) 0.9731(3) 0.0300(14) Uani 1 1 d . . . . .
H81 H 0.115722 0.399586 1.017212 0.036 Uiso 1 1 calc R . . . .
C76 C 0.1318(4) 0.5863(4) 0.7588(3) 0.0202(12) Uani 1 1 d . . . . .
H76 H 0.187955 0.532882 0.780692 0.024 Uiso 1 1 calc R . . . .
C59 C -0.4131(4) 0.9193(4) 0.7643(3) 0.0276(13) Uani 1 1 d . . . . .
H59 H -0.466491 0.953318 0.728501 0.033 Uiso 1 1 calc R . . . .
C37 C 0.1924(4) 0.3614(4) 0.7544(3) 0.0279(13) Uani 1 1 d . . . . .
H37 H 0.127652 0.368702 0.740383 0.033 Uiso 1 1 calc R . . . .
C62 C -0.2571(4) 0.8243(4) 0.8662(3) 0.0246(13) Uani 1 1 d . . . . .
C82 C 0.0846(4) 0.4900(4) 0.9117(3) 0.0247(13) Uani 1 1 d . . . . .
C45 C 0.0935(4) 0.5716(4) 0.4743(3) 0.0278(14) Uani 1 1 d . . . . .
H45 H 0.160138 0.533607 0.472855 0.033 Uiso 1 1 calc R . . . .
C61 C -0.3519(5) 0.8374(5) 0.8905(3) 0.0310(14) Uani 1 1 d . . . . .
H61 H -0.363413 0.813823 0.941527 0.037 Uiso 1 1 calc R . . . .
C69 C 0.1734(4) 0.8444(4) 0.7298(3) 0.0237(12) Uani 1 1 d . . . . .
C29 C 0.6624(4) 0.4381(4) 1.0400(3) 0.0268(13) Uani 1 1 d . . . . .
H29 H 0.680187 0.458788 1.075364 0.032 Uiso 1 1 calc R . . . .
C41 C 0.6576(5) -0.0299(4) 0.9918(3) 0.0289(14) Uani 1 1 d . . . . .
H41A H 0.707269 -0.092773 1.013473 0.035 Uiso 1 1 calc R . . . .
H41B H 0.592587 -0.035370 0.986640 0.035 Uiso 1 1 calc R . . . .
C16 C 1.0688(5) 0.1254(5) 0.9461(4) 0.0385(16) Uani 1 1 d . . . . .
H16 H 1.127225 0.093204 0.977241 0.046 Uiso 1 1 calc R . . . .
C42 C 0.6515(5) 0.0295(5) 1.0383(3) 0.0370(16) Uani 1 1 d . . . . .
H42A H 0.607519 0.017603 1.079920 0.044 Uiso 1 1 calc R . . . .
H42B H 0.717853 0.017837 1.058019 0.044 Uiso 1 1 calc R . . . .
C40 C 0.6892(4) 0.0239(4) 0.9182(3) 0.0244(13) Uani 1 1 d . . . . .
H40A H 0.762300 0.001983 0.915991 0.029 Uiso 1 1 calc R . . . .
H40B H 0.660613 0.016650 0.876958 0.029 Uiso 1 1 calc R . . . .
C83 C -0.0928(5) 0.9706(4) 0.6022(3) 0.0328(14) Uani 1 1 d . . . . .
H83A H -0.026097 0.974080 0.605024 0.039 Uiso 1 1 calc R . . . .
H83B H -0.127632 0.977872 0.647062 0.039 Uiso 1 1 calc R . . . .
C86 C -0.1486(6) 0.9009(5) 0.5338(3) 0.0435(18) Uani 1 1 d . . . . .
H86A H -0.192990 0.863822 0.548985 0.052 Uiso 0.50(3) 1 calc R . P A 1
H86B H -0.107927 0.884574 0.493676 0.052 Uiso 0.50(3) 1 calc R . P A 1
H86C H -0.215382 0.900096 0.549688 0.052 Uiso 0.50(3) 1 calc R . P A 2
H86D H -0.119564 0.854823 0.508869 0.052 Uiso 0.50(3) 1 calc R . P A 2
C88 C 0.502(3) -0.011(3) 0.460(3) 0.050(8) Uani 0.5 1 d D U P B -1
H88A H 0.500029 -0.074663 0.476612 0.060 Uiso 0.5 1 calc R . P B -1
H88B H 0.443905 0.032020 0.426506 0.060 Uiso 0.5 1 calc R . P B -1
C84 C -0.1497(6) 1.0447(5) 0.5349(4) 0.051(2) Uani 1 1 d . . . . .
H84A H -0.193286 1.099262 0.546993 0.061 Uiso 0.50(3) 1 calc R . P A 1
H84B H -0.103999 1.064670 0.497015 0.061 Uiso 0.50(3) 1 calc R . P A 1
H84C H -0.217394 1.077531 0.546859 0.061 Uiso 0.50(3) 1 calc R . P A 2
H84D H -0.115926 1.090402 0.511784 0.061 Uiso 0.50(3) 1 calc R . P A 2
O3 O 0.6085(8) 0.0735(7) 0.4313(6) 0.048(2) Uani 0.5 1 d . U P B -1
C87 C 0.5610(11) 0.0843(11) 0.4985(8) 0.047(3) Uani 0.5 1 d D U P B -1
H87A H 0.515890 0.149194 0.488012 0.057 Uiso 0.5 1 calc R . P B -1
H87B H 0.611830 0.070318 0.536316 0.057 Uiso 0.5 1 calc R . P B -1
C85 C -0.2091(18) 1.0045(11) 0.5074(10) 0.045(6) Uani 0.50(3) 1 d . . P A 1
H85A H -0.217210 1.030759 0.452895 0.053 Uiso 0.50(3) 1 calc R . P A 1
H85B H -0.275397 1.016045 0.528581 0.053 Uiso 0.50(3) 1 calc R . P A 1
C89 C 0.5969(10) -0.0063(11) 0.4235(8) 0.045(3) Uani 0.5 1 d D U P B -1
H89A H 0.653265 -0.063274 0.448194 0.053 Uiso 0.5 1 calc R . P B -1
H89B H 0.592176 0.001298 0.370788 0.053 Uiso 0.5 1 calc R . P B -1
C90 C 0.504(3) 0.019(3) 0.527(3) 0.055(7) Uani 0.5 1 d D U P B -1
H90A H 0.435856 0.051307 0.539227 0.066 Uiso 0.5 1 calc R . P B -1
H90B H 0.537688 -0.034487 0.570765 0.066 Uiso 0.5 1 calc R . P B -1
C85A C -0.1527(18) 0.9940(11) 0.4852(9) 0.040(6) Uani 0.50(3) 1 d . . P A 2
H85C H -0.214481 1.025862 0.453779 0.048 Uiso 0.50(3) 1 calc R . P A 2
H85D H -0.095475 0.990243 0.452978 0.048 Uiso 0.50(3) 1 calc R . 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
Er1 O1 2.332(4) . ?
Er1 N3 2.386(4) . ?
Er1 N1 2.389(4) . ?
Er1 N5 2.423(4) . ?
Er1 N4 2.371(4) . ?
Er1 N2 2.409(4) . ?
Er1 N6 2.366(4) . ?
Er2 O2 2.332(4) . ?
Er2 N12 2.384(4) . ?
Er2 N7 2.423(4) . ?
Er2 N10 2.398(5) . ?
Er2 N8 2.361(4) . ?
Er2 N9 2.421(4) . ?
Er2 N11 2.349(5) . ?
F15 C52 1.368(6) . ?
F2 C5 1.359(6) . ?
F24 C70 1.357(7) . ?
F11 C35 1.362(6) . ?
F5 C18 1.366(6) . ?
F10 C31 1.365(6) . ?
F9 C27 1.357(6) . ?
F8 C26 1.342(6) . ?
F1 C1 1.351(6) . ?
F4 C9 1.361(6) . ?
F16 C56 1.350(7) . ?
F7 C22 1.353(6) . ?
F19 C65 1.358(6) . ?
F17 C58 1.363(6) . ?
F21 C78 1.354(6) . ?
F3 C13 1.353(7) . ?
F22 C82 1.350(7) . ?
F23 C74 1.370(6) . ?
F12 C39 1.352(6) . ?
F6 C14 1.377(6) . ?
F14 C48 1.364(7) . ?
F13 C44 1.350(6) . ?
F20 C69 1.348(6) . ?
F18 C62 1.350(7) . ?
O1 C43 1.457(6) . ?
O1 C40 1.461(7) . ?
O2 C83 1.459(7) . ?
O2 C86 1.465(8) . ?
N3 C19 1.380(7) . ?
N3 C20 1.312(7) . ?
N1 C7 1.312(7) . ?
N1 C6 1.399(7) . ?
N5 C32 1.400(7) . ?
N5 C33 1.313(7) . ?
N12 C75 1.405(7) . ?
N12 C76 1.318(7) . ?
N7 C49 1.409(7) . ?
N7 C50 1.320(7) . ?
N4 C20 1.327(7) . ?
N4 C21 1.405(7) . ?
N10 C63 1.314(7) . ?
N10 C64 1.390(7) . ?
N2 C7 1.319(7) . ?
N2 C8 1.405(7) . ?
N6 C34 1.389(7) . ?
N6 C33 1.337(7) . ?
N8 C50 1.316(7) . ?
N8 C51 1.404(7) . ?
N9 C57 1.397(7) . ?
N9 C63 1.308(8) . ?
N11 C77 1.412(7) . ?
N11 C76 1.329(7) . ?
C23 C24 1.388(8) . ?
C23 C22 1.379(8) . ?
C24 C25 1.378(8) . ?
C48 C47 1.372(8) . ?
C48 C49 1.391(8) . ?
C32 C27 1.389(8) . ?
C32 C31 1.400(7) . ?
C47 C46 1.368(9) . ?
C19 C18 1.396(8) . ?
C19 C14 1.395(8) . ?
C49 C44 1.383(8) . ?
C34 C35 1.406(7) . ?
C34 C39 1.401(7) . ?
C5 C6 1.391(7) . ?
C5 C4 1.379(8) . ?
C71 C70 1.383(8) . ?
C71 C72 1.372(9) . ?
C70 C75 1.390(7) . ?
C18 C17 1.369(8) . ?
C72 C73 1.388(9) . ?
C77 C78 1.380(8) . ?
C77 C82 1.390(8) . ?
C75 C74 1.378(8) . ?
C27 C28 1.375(8) . ?
C14 C15 1.355(9) . ?
C6 C1 1.403(7) . ?
C53 C52 1.387(8) . ?
C53 C54 1.378(9) . ?
C21 C22 1.385(8) . ?
C21 C26 1.400(8) . ?
C31 C30 1.380(8) . ?
C17 C16 1.382(9) . ?
C13 C8 1.390(8) . ?
C13 C12 1.373(8) . ?
C78 C79 1.375(8) . ?
C52 C51 1.382(8) . ?
C25 C26 1.392(8) . ?
C35 C36 1.350(8) . ?
C39 C38 1.371(8) . ?
C51 C56 1.386(8) . ?
C1 C2 1.364(8) . ?
C80 C79 1.393(9) . ?
C80 C81 1.379(9) . ?
C57 C58 1.387(8) . ?
C57 C62 1.395(8) . ?
C11 C10 1.391(8) . ?
C11 C12 1.370(9) . ?
C73 C74 1.384(8) . ?
C46 C45 1.379(9) . ?
C9 C10 1.374(8) . ?
C9 C8 1.390(8) . ?
C30 C29 1.373(8) . ?
C2 C3 1.385(8) . ?
C68 C67 1.402(9) . ?
C68 C69 1.368(9) . ?
C36 C37 1.394(8) . ?
C15 C16 1.395(9) . ?
C4 C3 1.389(8) . ?
C54 C55 1.371(9) . ?
C28 C29 1.388(8) . ?
C56 C55 1.385(8) . ?
C66 C67 1.380(9) . ?
C66 C65 1.364(9) . ?
C38 C37 1.391(8) . ?
C58 C59 1.369(8) . ?
C64 C65 1.391(8) . ?
C64 C69 1.398(8) . ?
C43 C42 1.502(9) . ?
C60 C59 1.375(9) . ?
C60 C61 1.393(9) . ?
C44 C45 1.385(8) . ?
C81 C82 1.377(8) . ?
C62 C61 1.378(8) . ?
C41 C42 1.519(9) . ?
C41 C40 1.518(7) . ?
C83 C84 1.489(9) . ?
C86 C85 1.527(19) . ?
C86 C85A 1.465(17) . ?
C88 C89 1.503(18) . ?
C88 C90 1.537(17) . ?
C84 C85 1.472(19) . ?
C84 C85A 1.487(18) . ?
O3 C87 1.457(17) . ?
O3 C89 1.433(17) . ?
C87 C90 1.500(19) . ?

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 N3 105.57(14) . . ?
O1 Er1 N1 84.23(14) . . ?
O1 Er1 N5 86.53(14) . . ?
O1 Er1 N4 161.83(15) . . ?
O1 Er1 N2 88.34(14) . . ?
O1 Er1 N6 92.78(15) . . ?
N3 Er1 N1 131.59(14) . . ?
N3 Er1 N5 87.16(15) . . ?
N3 Er1 N2 77.45(15) . . ?
N1 Er1 N5 141.21(15) . . ?
N1 Er1 N2 55.17(15) . . ?
N4 Er1 N3 56.33(15) . . ?
N4 Er1 N1 106.41(15) . . ?
N4 Er1 N5 93.51(15) . . ?
N4 Er1 N2 86.02(15) . . ?
N2 Er1 N5 161.83(16) . . ?
N6 Er1 N3 138.08(16) . . ?
N6 Er1 N1 86.77(15) . . ?
N6 Er1 N5 56.13(15) . . ?
N6 Er1 N4 102.34(16) . . ?
N6 Er1 N2 141.64(15) . . ?
O2 Er2 N12 113.86(15) . . ?
O2 Er2 N7 83.12(15) . . ?
O2 Er2 N10 88.06(15) . . ?
O2 Er2 N8 93.86(16) . . ?
O2 Er2 N9 83.87(15) . . ?
O2 Er2 N11 170.37(14) . . ?
N12 Er2 N7 92.46(15) . . ?
N12 Er2 N10 80.10(16) . . ?
N12 Er2 N9 131.71(16) . . ?
N10 Er2 N7 165.07(15) . . ?
N10 Er2 N9 54.90(16) . . ?
N8 Er2 N12 136.04(16) . . ?
N8 Er2 N7 56.24(14) . . ?
N8 Er2 N10 136.78(15) . . ?
N8 Er2 N9 82.34(16) . . ?
N9 Er2 N7 135.33(16) . . ?
N11 Er2 N12 56.71(15) . . ?
N11 Er2 N7 94.84(16) . . ?
N11 Er2 N10 91.85(16) . . ?
N11 Er2 N8 92.80(16) . . ?
N11 Er2 N9 103.92(16) . . ?
C43 O1 Er1 126.2(3) . . ?
C43 O1 C40 110.0(4) . . ?
C40 O1 Er1 123.7(3) . . ?
C83 O2 Er2 124.3(3) . . ?
C83 O2 C86 108.0(5) . . ?
C86 O2 Er2 123.5(4) . . ?
C19 N3 Er1 141.0(4) . . ?
C20 N3 Er1 93.4(3) . . ?
C20 N3 C19 125.2(5) . . ?
C7 N1 Er1 93.5(3) . . ?
C7 N1 C6 122.5(4) . . ?
C6 N1 Er1 141.9(3) . . ?
C32 N5 Er1 148.5(4) . . ?
C33 N5 Er1 92.7(3) . . ?
C33 N5 C32 118.7(4) . . ?
C75 N12 Er2 146.2(4) . . ?
C76 N12 Er2 92.9(3) . . ?
C76 N12 C75 120.5(5) . . ?
C49 N7 Er2 151.4(3) . . ?
C50 N7 Er2 91.5(3) . . ?
C50 N7 C49 117.1(4) . . ?
C20 N4 Er1 93.7(3) . . ?
C20 N4 C21 119.0(4) . . ?
C21 N4 Er1 147.3(4) . . ?
C63 N10 Er2 94.4(3) . . ?
C63 N10 C64 123.0(5) . . ?
C64 N10 Er2 141.1(3) . . ?
C7 N2 Er1 92.4(3) . . ?
C7 N2 C8 121.8(4) . . ?
C8 N2 Er1 135.8(4) . . ?
C34 N6 Er1 145.1(4) . . ?
C33 N6 Er1 94.6(3) . . ?
C33 N6 C34 119.6(5) . . ?
C50 N8 Er2 94.4(3) . . ?
C50 N8 C51 118.2(5) . . ?
C51 N8 Er2 147.4(4) . . ?
C57 N9 Er2 141.9(4) . . ?
C63 N9 Er2 93.5(3) . . ?
C63 N9 C57 123.0(5) . . ?
C77 N11 Er2 149.1(4) . . ?
C76 N11 Er2 94.1(3) . . ?
C76 N11 C77 116.7(5) . . ?
C22 C23 C24 118.8(6) . . ?
N1 C7 N2 115.2(5) . . ?
C25 C24 C23 120.6(5) . . ?
F14 C48 C47 118.0(5) . . ?
F14 C48 C49 118.0(4) . . ?
C47 C48 C49 124.0(5) . . ?
C27 C32 N5 121.5(4) . . ?
C27 C32 C31 114.1(5) . . ?
C31 C32 N5 124.3(5) . . ?
C46 C47 C48 119.1(6) . . ?
N3 C19 C18 128.1(5) . . ?
N3 C19 C14 119.0(5) . . ?
C14 C19 C18 112.8(5) . . ?
C48 C49 N7 124.1(5) . . ?
C44 C49 N7 121.3(5) . . ?
C44 C49 C48 114.5(5) . . ?
N6 C34 C35 124.7(5) . . ?
N6 C34 C39 121.2(5) . . ?
C39 C34 C35 114.0(5) . . ?
F2 C5 C6 117.8(5) . . ?
F2 C5 C4 118.2(5) . . ?
C4 C5 C6 124.0(5) . . ?
C72 C71 C70 118.1(5) . . ?
F24 C70 C71 119.1(5) . . ?
F24 C70 C75 116.7(5) . . ?
C71 C70 C75 124.2(5) . . ?
F5 C18 C19 118.0(5) . . ?
F5 C18 C17 117.9(5) . . ?
C17 C18 C19 124.2(5) . . ?
C71 C72 C73 120.9(5) . . ?
C78 C77 N11 122.4(5) . . ?
C78 C77 C82 115.5(5) . . ?
C82 C77 N11 122.1(5) . . ?
N3 C20 N4 116.6(5) . . ?
C70 C75 N12 118.2(5) . . ?
C74 C75 N12 127.1(5) . . ?
C74 C75 C70 114.6(5) . . ?
F9 C27 C32 117.1(5) . . ?
F9 C27 C28 118.3(5) . . ?
C28 C27 C32 124.6(5) . . ?
F6 C14 C19 115.8(5) . . ?
C15 C14 F6 118.0(5) . . ?
C15 C14 C19 126.1(5) . . ?
N1 C6 C1 119.3(5) . . ?
C5 C6 N1 126.5(5) . . ?
C5 C6 C1 114.1(5) . . ?
C54 C53 C52 117.8(6) . . ?
C22 C21 N4 125.2(5) . . ?
C22 C21 C26 114.8(5) . . ?
C26 C21 N4 120.0(5) . . ?
F10 C31 C32 117.9(5) . . ?
F10 C31 C30 118.5(5) . . ?
C30 C31 C32 123.6(5) . . ?
C18 C17 C16 119.5(6) . . ?
F3 C13 C8 117.3(5) . . ?
F3 C13 C12 118.7(5) . . ?
C12 C13 C8 124.0(6) . . ?
F21 C78 C77 117.8(5) . . ?
F21 C78 C79 118.6(5) . . ?
C79 C78 C77 123.5(5) . . ?
F15 C52 C53 117.8(5) . . ?
F15 C52 C51 118.0(5) . . ?
C51 C52 C53 124.2(5) . . ?
C24 C25 C26 118.2(5) . . ?
F11 C35 C34 116.6(5) . . ?
C36 C35 F11 119.1(5) . . ?
C36 C35 C34 124.3(5) . . ?
F12 C39 C34 116.7(5) . . ?
F12 C39 C38 119.4(5) . . ?
C38 C39 C34 124.0(5) . . ?
N8 C50 N7 117.7(5) . . ?
F7 C22 C23 118.5(5) . . ?
F7 C22 C21 117.7(5) . . ?
C23 C22 C21 123.8(5) . . ?
C52 C51 N8 122.6(5) . . ?
C52 C51 C56 114.9(5) . . ?
C56 C51 N8 122.3(5) . . ?
F1 C1 C6 117.3(5) . . ?
F1 C1 C2 118.8(5) . . ?
C2 C1 C6 123.9(5) . . ?
C81 C80 C79 120.1(5) . . ?
C58 C57 N9 120.6(5) . . ?
C58 C57 C62 114.0(5) . . ?
C62 C57 N9 125.2(5) . . ?
C12 C11 C10 120.7(5) . . ?
C74 C73 C72 118.0(6) . . ?
C47 C46 C45 120.0(5) . . ?
F4 C9 C10 118.1(5) . . ?
F4 C9 C8 117.4(5) . . ?
C10 C9 C8 124.5(5) . . ?
C29 C30 C31 119.1(5) . . ?
C1 C2 C3 119.5(5) . . ?
C69 C68 C67 119.3(5) . . ?
C35 C36 C37 119.3(5) . . ?
F23 C74 C75 118.7(5) . . ?
F23 C74 C73 117.1(5) . . ?
C75 C74 C73 124.2(5) . . ?
C14 C15 C16 117.9(6) . . ?
C9 C10 C11 117.7(6) . . ?
C5 C4 C3 119.0(5) . . ?
N9 C63 N10 115.8(5) . . ?
C13 C8 N2 124.7(5) . . ?
C13 C8 C9 114.3(5) . . ?
C9 C8 N2 120.7(5) . . ?
C55 C54 C53 121.0(6) . . ?
C27 C28 C29 118.3(5) . . ?
F16 C56 C51 117.5(5) . . ?
F16 C56 C55 119.2(5) . . ?
C55 C56 C51 123.2(6) . . ?
C54 C55 C56 118.8(6) . . ?
N5 C33 N6 116.5(5) . . ?
C78 C79 C80 118.7(6) . . ?
C65 C66 C67 120.6(6) . . ?
C2 C3 C4 119.4(5) . . ?
C39 C38 C37 118.8(5) . . ?
F17 C58 C57 117.1(5) . . ?
F17 C58 C59 118.0(5) . . ?
C59 C58 C57 124.9(5) . . ?
N10 C64 C65 126.6(5) . . ?
N10 C64 C69 119.6(5) . . ?
C65 C64 C69 113.9(5) . . ?
F8 C26 C21 117.8(5) . . ?
F8 C26 C25 118.7(5) . . ?
C25 C26 C21 123.6(5) . . ?
C11 C12 C13 118.8(5) . . ?
C66 C67 C68 118.0(6) . . ?
O1 C43 C42 104.4(5) . . ?
F19 C65 C66 118.7(5) . . ?
F19 C65 C64 117.4(5) . . ?
C66 C65 C64 123.9(5) . . ?
C59 C60 C61 120.5(6) . . ?
F13 C44 C49 118.1(5) . . ?
F13 C44 C45 118.5(5) . . ?
C49 C44 C45 123.4(5) . . ?
C82 C81 C80 118.8(6) . . ?
N12 C76 N11 116.2(5) . . ?
C58 C59 C60 118.4(6) . . ?
C38 C37 C36 119.6(5) . . ?
F18 C62 C57 117.5(5) . . ?
F18 C62 C61 118.5(5) . . ?
C61 C62 C57 124.0(6) . . ?
F22 C82 C77 118.0(5) . . ?
F22 C82 C81 118.6(5) . . ?
C81 C82 C77 123.4(6) . . ?
C46 C45 C44 119.0(5) . . ?
C62 C61 C60 118.2(5) . . ?
F20 C69 C68 119.1(5) . . ?
F20 C69 C64 116.7(5) . . ?
C68 C69 C64 124.2(5) . . ?
C30 C29 C28 120.3(5) . . ?
C40 C41 C42 102.7(5) . . ?
C17 C16 C15 119.5(6) . . ?
C43 C42 C41 102.8(5) . . ?
O1 C40 C41 105.1(4) . . ?
O2 C83 C84 107.0(5) . . ?
O2 C86 C85 107.1(8) . . ?
O2 C86 C85A 103.5(8) . . ?
C89 C88 C90 104(2) . . ?
C85 C84 C83 106.7(8) . . ?
C85A C84 C83 104.3(8) . . ?
C89 O3 C87 107.6(11) . . ?
O3 C87 C90 109(2) . . ?
C84 C85 C86 103.5(12) . . ?
O3 C89 C88 104.2(18) . . ?
C87 C90 C88 102(2) . . ?
C86 C85A C84 105.9(11) . . ?

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
Er1 O1 C43 C42 -165.9(4) . . . . ?
Er1 O1 C40 C41 -169.9(3) . . . . ?
Er1 N3 C19 C18 147.9(5) . . . . ?
Er1 N3 C19 C14 -28.9(8) . . . . ?
Er1 N3 C20 N4 -0.1(5) . . . . ?
Er1 N1 C7 N2 18.7(5) . . . . ?
Er1 N1 C6 C5 115.0(6) . . . . ?
Er1 N1 C6 C1 -60.5(8) . . . . ?
Er1 N5 C32 C27 52.3(10) . . . . ?
Er1 N5 C32 C31 -123.7(6) . . . . ?
Er1 N5 C33 N6 -2.6(5) . . . . ?
Er1 N4 C20 N3 0.1(5) . . . . ?
Er1 N4 C21 C22 135.5(6) . . . . ?
Er1 N4 C21 C26 -43.4(9) . . . . ?
Er1 N2 C7 N1 -18.5(5) . . . . ?
Er1 N2 C8 C13 -86.1(7) . . . . ?
Er1 N2 C8 C9 86.9(7) . . . . ?
Er1 N6 C34 C35 115.8(6) . . . . ?
Er1 N6 C34 C39 -60.2(9) . . . . ?
Er1 N6 C33 N5 2.7(5) . . . . ?
Er2 O2 C83 C84 -166.3(5) . . . . ?
Er2 O2 C86 C85 149.1(10) . . . . ?
Er2 O2 C86 C85A -175.7(11) . . . . ?
Er2 N12 C75 C70 -23.7(10) . . . . ?
Er2 N12 C75 C74 154.1(5) . . . . ?
Er2 N12 C76 N11 -1.3(5) . . . . ?
Er2 N7 C49 C48 -131.0(7) . . . . ?
Er2 N7 C49 C44 45.9(11) . . . . ?
Er2 N7 C50 N8 4.8(5) . . . . ?
Er2 N10 C63 N9 -11.3(6) . . . . ?
Er2 N10 C64 C65 -125.0(6) . . . . ?
Er2 N10 C64 C69 53.4(9) . . . . ?
Er2 N8 C50 N7 -4.9(5) . . . . ?
Er2 N8 C51 C52 130.7(6) . . . . ?
Er2 N8 C51 C56 -44.7(10) . . . . ?
Er2 N9 C57 C58 -63.1(9) . . . . ?
Er2 N9 C57 C62 111.4(7) . . . . ?
Er2 N9 C63 N10 11.2(5) . . . . ?
Er2 N11 C77 C78 58.6(10) . . . . ?
Er2 N11 C77 C82 -120.0(7) . . . . ?
Er2 N11 C76 N12 1.3(5) . . . . ?
F15 C52 C51 N8 2.2(8) . . . . ?
F15 C52 C51 C56 177.9(5) . . . . ?
F2 C5 C6 N1 3.1(8) . . . . ?
F2 C5 C6 C1 178.7(5) . . . . ?
F2 C5 C4 C3 179.9(5) . . . . ?
F24 C70 C75 N12 -0.2(8) . . . . ?
F24 C70 C75 C74 -178.2(5) . . . . ?
F11 C35 C36 C37 -178.2(5) . . . . ?
F5 C18 C17 C16 -178.9(6) . . . . ?
F10 C31 C30 C29 177.6(5) . . . . ?
F9 C27 C28 C29 177.7(5) . . . . ?
F1 C1 C2 C3 179.9(5) . . . . ?
F4 C9 C10 C11 -179.7(5) . . . . ?
F4 C9 C8 N2 5.4(8) . . . . ?
F4 C9 C8 C13 179.1(5) . . . . ?
F16 C56 C55 C54 178.8(5) . . . . ?
F17 C58 C59 C60 178.3(5) . . . . ?
F21 C78 C79 C80 177.1(5) . . . . ?
F3 C13 C8 N2 -4.7(9) . . . . ?
F3 C13 C8 C9 -178.2(5) . . . . ?
F3 C13 C12 C11 179.1(5) . . . . ?
F12 C39 C38 C37 179.6(5) . . . . ?
F6 C14 C15 C16 178.9(6) . . . . ?
F14 C48 C47 C46 177.9(5) . . . . ?
F14 C48 C49 N7 0.3(8) . . . . ?
F14 C48 C49 C44 -176.8(5) . . . . ?
F13 C44 C45 C46 177.4(5) . . . . ?
F18 C62 C61 C60 179.4(5) . . . . ?
O1 C43 C42 C41 -34.8(6) . . . . ?
O2 C83 C84 C85 23.6(13) . . . . ?
O2 C83 C84 C85A -12.3(13) . . . . ?
O2 C86 C85 C84 22.5(16) . . . . ?
O2 C86 C85A C84 -34.4(16) . . . . ?
N3 C19 C18 F5 1.6(9) . . . . ?
N3 C19 C18 C17 -176.1(6) . . . . ?
N3 C19 C14 F6 -1.5(8) . . . . ?
N3 C19 C14 C15 176.6(6) . . . . ?
N1 C6 C1 F1 -3.7(8) . . . . ?
N1 C6 C1 C2 178.0(5) . . . . ?
N5 C32 C27 F9 5.9(8) . . . . ?
N5 C32 C27 C28 -176.1(6) . . . . ?
N5 C32 C31 F10 -1.4(8) . . . . ?
N5 C32 C31 C30 176.0(6) . . . . ?
N12 C75 C74 F23 -1.3(9) . . . . ?
N12 C75 C74 C73 -179.1(6) . . . . ?
N7 C49 C44 F13 3.7(8) . . . . ?
N7 C49 C44 C45 -178.6(5) . . . . ?
N4 C21 C22 F7 -1.8(8) . . . . ?
N4 C21 C22 C23 179.2(5) . . . . ?
N4 C21 C26 F8 3.4(7) . . . . ?
N4 C21 C26 C25 -176.4(5) . . . . ?
N10 C64 C65 F19 1.9(9) . . . . ?
N10 C64 C65 C66 -179.7(6) . . . . ?
N10 C64 C69 F20 1.2(8) . . . . ?
N10 C64 C69 C68 179.4(6) . . . . ?
N6 C34 C35 F11 1.4(8) . . . . ?
N6 C34 C35 C36 -177.5(6) . . . . ?
N6 C34 C39 F12 -2.6(8) . . . . ?
N6 C34 C39 C38 177.5(6) . . . . ?
N8 C51 C56 F16 -1.6(8) . . . . ?
N8 C51 C56 C55 179.1(5) . . . . ?
N9 C57 C58 F17 -5.3(8) . . . . ?
N9 C57 C58 C59 172.9(6) . . . . ?
N9 C57 C62 F18 6.4(9) . . . . ?
N9 C57 C62 C61 -171.1(6) . . . . ?
N11 C77 C78 F21 3.4(8) . . . . ?
N11 C77 C78 C79 -178.8(5) . . . . ?
N11 C77 C82 F22 -0.9(8) . . . . ?
N11 C77 C82 C81 179.9(5) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C7 N1 C6 C5 -43.7(8) . . . . ?
C7 N1 C6 C1 140.8(5) . . . . ?
C7 N2 C8 C13 49.1(8) . . . . ?
C7 N2 C8 C9 -137.9(6) . . . . ?
C24 C23 C22 F7 179.3(5) . . . . ?
C24 C23 C22 C21 -1.7(8) . . . . ?
C24 C25 C26 F8 176.5(5) . . . . ?
C24 C25 C26 C21 -3.7(8) . . . . ?
C48 C47 C46 C45 -1.0(9) . . . . ?
C48 C49 C44 F13 -179.1(5) . . . . ?
C48 C49 C44 C45 -1.3(8) . . . . ?
C32 N5 C33 N6 -179.6(5) . . . . ?
C32 C27 C28 C29 -0.2(10) . . . . ?
C32 C31 C30 C29 0.2(9) . . . . ?
C47 C48 C49 N7 179.0(5) . . . . ?
C47 C48 C49 C44 1.9(8) . . . . ?
C47 C46 C45 C44 1.5(9) . . . . ?
C19 N3 C20 N4 173.7(5) . . . . ?
C19 C18 C17 C16 -1.2(10) . . . . ?
C19 C14 C15 C16 0.9(10) . . . . ?
C49 N7 C50 N8 -174.2(5) . . . . ?
C49 C48 C47 C46 -0.8(9) . . . . ?
C49 C44 C45 C46 -0.3(9) . . . . ?
C34 N6 C33 N5 175.8(5) . . . . ?
C34 C35 C36 C37 0.8(9) . . . . ?
C34 C39 C38 C37 -0.4(9) . . . . ?
C5 C6 C1 F1 -179.7(5) . . . . ?
C5 C6 C1 C2 2.0(9) . . . . ?
C5 C4 C3 C2 1.0(9) . . . . ?
C71 C70 C75 N12 178.8(5) . . . . ?
C71 C70 C75 C74 0.8(9) . . . . ?
C71 C72 C73 C74 0.7(9) . . . . ?
C70 C71 C72 C73 -1.2(9) . . . . ?
C70 C75 C74 F23 176.4(5) . . . . ?
C70 C75 C74 C73 -1.4(9) . . . . ?
C18 C19 C14 F6 -178.8(5) . . . . ?
C18 C19 C14 C15 -0.7(9) . . . . ?
C18 C17 C16 C15 1.3(10) . . . . ?
C72 C71 C70 F24 179.4(5) . . . . ?
C72 C71 C70 C75 0.4(9) . . . . ?
C72 C73 C74 F23 -177.2(5) . . . . ?
C72 C73 C74 C75 0.6(9) . . . . ?
C77 N11 C76 N12 -177.4(5) . . . . ?
C77 C78 C79 C80 -0.8(9) . . . . ?
C20 N3 C19 C18 -22.1(9) . . . . ?
C20 N3 C19 C14 161.0(5) . . . . ?
C20 N4 C21 C22 -45.0(7) . . . . ?
C20 N4 C21 C26 136.1(5) . . . . ?
C75 N12 C76 N11 -176.2(5) . . . . ?
C27 C32 C31 F10 -177.6(5) . . . . ?
C27 C32 C31 C30 -0.2(9) . . . . ?
C27 C28 C29 C30 0.2(9) . . . . ?
C14 C19 C18 F5 178.6(5) . . . . ?
C14 C19 C18 C17 0.9(8) . . . . ?
C14 C15 C16 C17 -1.1(10) . . . . ?
C6 N1 C7 N2 -174.2(5) . . . . ?
C6 C5 C4 C3 -0.8(9) . . . . ?
C6 C1 C2 C3 -1.9(9) . . . . ?
C53 C52 C51 N8 -179.2(6) . . . . ?
C53 C52 C51 C56 -3.5(9) . . . . ?
C53 C54 C55 C56 0.1(10) . . . . ?
C21 N4 C20 N3 -179.6(5) . . . . ?
C31 C32 C27 F9 -177.7(5) . . . . ?
C31 C32 C27 C28 0.2(9) . . . . ?
C31 C30 C29 C28 -0.1(9) . . . . ?
C78 C77 C82 F22 -179.7(5) . . . . ?
C78 C77 C82 C81 1.2(8) . . . . ?
C52 C53 C54 C55 -0.2(10) . . . . ?
C52 C51 C56 F16 -177.3(5) . . . . ?
C52 C51 C56 C55 3.4(9) . . . . ?
C35 C34 C39 F12 -179.0(5) . . . . ?
C35 C34 C39 C38 1.0(8) . . . . ?
C35 C36 C37 C38 0.0(9) . . . . ?
C39 C34 C35 F11 177.7(5) . . . . ?
C39 C34 C35 C36 -1.2(8) . . . . ?
C39 C38 C37 C36 -0.2(9) . . . . ?
C50 N7 C49 C48 47.0(8) . . . . ?
C50 N7 C49 C44 -136.1(6) . . . . ?
C50 N8 C51 C52 -52.9(8) . . . . ?
C50 N8 C51 C56 131.7(6) . . . . ?
C22 C23 C24 C25 2.7(8) . . . . ?
C22 C21 C26 F8 -175.6(4) . . . . ?
C22 C21 C26 C25 4.6(8) . . . . ?
C51 N8 C50 N7 177.0(5) . . . . ?
C51 C56 C55 C54 -1.8(9) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C80 C81 C82 F22 179.4(5) . . . . ?
C80 C81 C82 C77 -1.5(9) . . . . ?
C57 N9 C63 N10 179.8(5) . . . . ?
C57 C58 C59 C60 0.1(9) . . . . ?
C57 C62 C61 C60 -3.2(9) . . . . ?
C10 C11 C12 C13 -0.9(9) . . . . ?
C10 C9 C8 N2 -174.7(5) . . . . ?
C10 C9 C8 C13 -1.0(8) . . . . ?
C4 C5 C6 N1 -176.3(6) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
C63 N10 C64 C65 36.9(9) . . . . ?
C63 N10 C64 C69 -144.7(6) . . . . ?
C63 N9 C57 C58 135.6(6) . . . . ?
C63 N9 C57 C62 -49.9(9) . . . . ?
C8 N2 C7 N1 -169.1(5) . . . . ?
C8 C13 C12 C11 0.3(10) . . . . ?
C8 C9 C10 C11 0.4(9) . . . . ?
C54 C53 C52 F15 -179.4(5) . . . . ?
C54 C53 C52 C51 2.0(9) . . . . ?
C33 N5 C32 C27 -133.5(6) . . . . ?
C33 N5 C32 C31 50.5(8) . . . . ?
C33 N6 C34 C35 -52.0(8) . . . . ?
C33 N6 C34 C39 132.0(6) . . . . ?
C79 C80 C81 C82 0.6(9) . . . . ?
C58 C57 C62 F18 -178.8(5) . . . . ?
C58 C57 C62 C61 3.8(9) . . . . ?
C64 N10 C63 N9 179.9(5) . . . . ?
C26 C21 C22 F7 177.2(4) . . . . ?
C26 C21 C22 C23 -1.8(8) . . . . ?
C12 C13 C8 N2 174.0(6) . . . . ?
C12 C13 C8 C9 0.6(9) . . . . ?
C12 C11 C10 C9 0.6(9) . . . . ?
C67 C68 C69 F20 178.3(5) . . . . ?
C67 C68 C69 C64 0.1(10) . . . . ?
C67 C66 C65 F19 178.6(6) . . . . ?
C67 C66 C65 C64 0.2(10) . . . . ?
C43 O1 C40 C41 6.4(6) . . . . ?
C65 C66 C67 C68 -2.1(10) . . . . ?
C65 C64 C69 F20 179.8(5) . . . . ?
C65 C64 C69 C68 -2.0(9) . . . . ?
C81 C80 C79 C78 0.5(9) . . . . ?
C76 N12 C75 C70 147.2(5) . . . . ?
C76 N12 C75 C74 -35.1(8) . . . . ?
C76 N11 C77 C78 -123.9(6) . . . . ?
C76 N11 C77 C82 57.5(7) . . . . ?
C59 C60 C61 C62 0.8(9) . . . . ?
C62 C57 C58 F17 179.6(5) . . . . ?
C62 C57 C58 C59 -2.2(9) . . . . ?
C82 C77 C78 F21 -177.9(5) . . . . ?
C82 C77 C78 C79 0.0(8) . . . . ?
C61 C60 C59 C58 0.7(9) . . . . ?
C69 C68 C67 C66 2.0(10) . . . . ?
C69 C64 C65 F19 -176.6(5) . . . . ?
C69 C64 C65 C66 1.8(9) . . . . ?
C42 C41 C40 O1 -27.8(6) . . . . ?
C40 O1 C43 C42 17.9(6) . . . . ?
C40 C41 C42 C43 38.4(6) . . . . ?
C83 O2 C86 C85 -8.5(12) . . . . ?
C83 O2 C86 C85A 26.7(12) . . . . ?
C83 C84 C85 C86 -27.9(16) . . . . ?
C83 C84 C85A C86 29.0(17) . . . . ?
C86 O2 C83 C84 -8.9(7) . . . . ?
O3 C87 C90 C88 -13(2) . . . . ?
C87 O3 C89 C88 29(3) . . . . ?
C89 C88 C90 C87 30.3(16) . . . . ?
C89 O3 C87 C90 -10(3) . . . . ?
C90 C88 C89 O3 -37.2(17) . . . . ?

_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_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2024529'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-07-28
_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         'C43 H29 F12 N6 O Tm'
_chemical_formula_sum            'C43 H29 F12 N6 O Tm'
_chemical_formula_weight         1042.65
_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'
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           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                   12.7928(3)
_cell_length_b                   15.9417(3)
_cell_length_c                   19.8550(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.849(2)
_cell_angle_gamma                90
_cell_volume                     3989.53(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8138
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.654
_exptl_absorpt_coefficient_mu    2.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2056
_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  0.0765
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43707
_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         26.372
_diffrn_reflns_theta_min         2.443
_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       'w scans'
_diffrn_radiation_monochromator  mirror
_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                6957
_reflns_number_total             8138
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.518
_refine_diff_density_min         -2.133
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.033
_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)+(0.0553P)²+4.0781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0969
_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:
 C43(H43A,H43B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C37(H37), C30(H30), C4(H4), C38(H38), C10(H10), C12(H12),
 C11(H11), C17(H17), C36(H36), C28(H28), C15(H15), C25(H25), C24(H24), C29(H29),
  C23(H23), C16(H16)
;
_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 0.69607(2) 0.71196(2) 0.29944(2) 0.01739(7) Uani 1 1 d . . . . .
F1 F 0.41804(19) 0.79155(16) 0.30053(12) 0.0327(6) Uani 1 1 d . . . . .
F10 F 0.54733(16) 0.56475(15) 0.46484(10) 0.0260(5) Uani 1 1 d . . . . .
F12 F 0.53079(18) 0.63517(16) 0.13924(10) 0.0318(5) Uani 1 1 d . . . . .
F9 F 0.88261(17) 0.53066(15) 0.40225(11) 0.0288(5) Uani 1 1 d . . . . .
F6 F 0.67100(18) 0.50090(15) 0.19233(12) 0.0311(5) Uani 1 1 d . . . . .
F3 F 0.80917(18) 0.84186(16) 0.12095(11) 0.0327(5) Uani 1 1 d . . . . .
F8 F 0.8676(2) 0.71997(17) 0.45766(12) 0.0374(6) Uani 1 1 d . . . . .
F2 F 0.51959(19) 0.83839(17) 0.08673(11) 0.0364(6) Uani 1 1 d . . . . .
F4 F 0.89427(18) 0.90151(15) 0.35593(11) 0.0319(5) Uani 1 1 d . . . . .
F5 F 0.9339(2) 0.68251(16) 0.13769(12) 0.0348(5) Uani 1 1 d . . . . .
F7 F 1.0944(2) 0.72111(17) 0.29417(13) 0.0381(6) Uani 1 1 d . . . . .
O1 O 0.6534(2) 0.78935(16) 0.38986(13) 0.0249(6) Uani 1 1 d . . . . .
F11 F 0.36138(19) 0.57998(19) 0.32637(11) 0.0416(7) Uani 1 1 d . . . . .
N3 N 0.8849(2) 0.6969(2) 0.32591(15) 0.0208(6) Uani 1 1 d . . . . .
N1 N 0.5801(2) 0.8064(2) 0.22936(15) 0.0219(6) Uani 1 1 d . . . . .
N2 N 0.7514(2) 0.8367(2) 0.25238(15) 0.0242(7) Uani 1 1 d . . . . .
N4 N 0.7983(2) 0.6387(2) 0.22944(14) 0.0211(6) Uani 1 1 d . . . . .
N6 N 0.5505(2) 0.6199(2) 0.27754(14) 0.0220(6) Uani 1 1 d . . . . .
N5 N 0.6779(2) 0.59133(19) 0.36780(14) 0.0201(6) Uani 1 1 d . . . . .
C7 C 0.6588(3) 0.8511(2) 0.21311(18) 0.0212(7) Uani 1 1 d . . . . .
C33 C 0.5858(3) 0.5703(2) 0.33066(17) 0.0208(7) Uani 1 1 d . . . . .
C6 C 0.4756(3) 0.8170(2) 0.19600(19) 0.0221(7) Uani 1 1 d . . . . .
C21 C 0.9753(3) 0.7166(2) 0.37338(19) 0.0211(8) Uani 1 1 d . . . . .
C1 C 0.3922(3) 0.8078(3) 0.23217(19) 0.0250(8) Uani 1 1 d . . . . .
C34 C 0.4536(3) 0.6047(2) 0.23547(17) 0.0203(7) Uani 1 1 d . . . . .
C32 C 0.7124(3) 0.5490(2) 0.42969(17) 0.0194(7) Uani 1 1 d . . . . .
C19 C 0.8012(3) 0.5950(2) 0.16814(18) 0.0225(8) Uani 1 1 d . . . . .
C5 C 0.4432(3) 0.8319(2) 0.12627(19) 0.0248(8) Uani 1 1 d . . . . .
C9 C 0.8779(3) 0.8732(3) 0.17528(19) 0.0250(8) Uani 1 1 d . . . . .
C8 C 0.8454(3) 0.8714(2) 0.23885(19) 0.0241(8) Uani 1 1 d . . . . .
C27 C 0.8159(3) 0.5197(2) 0.44752(18) 0.0211(7) Uani 1 1 d . . . . .
C26 C 0.9656(3) 0.7307(3) 0.4415(2) 0.0268(8) Uani 1 1 d . . . . .
C18 C 0.8674(3) 0.6164(3) 0.12192(19) 0.0282(8) Uani 1 1 d . . . . .
C39 C 0.4426(3) 0.6152(2) 0.16454(18) 0.0234(8) Uani 1 1 d . . . . .
C20 C 0.8906(3) 0.6527(2) 0.27057(18) 0.0220(7) Uani 1 1 d . . . . .
C43 C 0.6109(4) 0.7547(3) 0.4471(2) 0.0371(10) Uani 1 1 d . . . . .
H43A H 0.664603 0.719298 0.475787 0.044 Uiso 1 1 calc R . . . .
H43B H 0.547362 0.720178 0.430788 0.044 Uiso 1 1 calc R . . . .
C31 C 0.6485(3) 0.5363(2) 0.47872(18) 0.0216(7) Uani 1 1 d . . . . .
C2 C 0.2865(3) 0.8139(3) 0.2042(2) 0.0306(9) Uani 1 1 d . . . . .
H2 H 0.233160 0.807140 0.231646 0.037 Uiso 1 1 calc R . . . .
C35 C 0.3589(3) 0.5867(3) 0.25794(19) 0.0260(8) Uani 1 1 d . . . . .
C13 C 0.9209(3) 0.9018(2) 0.29242(19) 0.0251(8) Uani 1 1 d . . . . .
C22 C 1.0775(3) 0.7311(3) 0.3592(2) 0.0289(9) Uani 1 1 d . . . . .
C3 C 0.2599(3) 0.8300(3) 0.1348(2) 0.0322(9) Uani 1 1 d . . . . .
H3 H 0.187489 0.834948 0.114236 0.039 Uiso 1 1 calc R . . . .
C37 C 0.2575(3) 0.5882(3) 0.1459(2) 0.0310(9) Uani 1 1 d . . . . .
H37 H 0.191839 0.582055 0.115719 0.037 Uiso 1 1 calc R . . . .
C30 C 0.6825(3) 0.4966(2) 0.54047(18) 0.0250(8) Uani 1 1 d . . . . .
H30 H 0.635837 0.489233 0.572460 0.030 Uiso 1 1 calc R . . . .
C4 C 0.3385(3) 0.8389(3) 0.0956(2) 0.0304(9) Uani 1 1 d . . . . .
H4 H 0.320593 0.849849 0.047997 0.037 Uiso 1 1 calc R . . . .
C38 C 0.3478(3) 0.6073(3) 0.12039(19) 0.0287(9) Uani 1 1 d . . . . .
H38 H 0.344886 0.614893 0.072650 0.034 Uiso 1 1 calc R . . . .
C40 C 0.6456(4) 0.8806(3) 0.3912(2) 0.0315(9) Uani 1 1 d . . . . .
H40A H 0.622880 0.903174 0.344552 0.038 Uiso 1 1 calc R . . . .
H40B H 0.714732 0.905956 0.411018 0.038 Uiso 1 1 calc R . . . .
C14 C 0.7349(3) 0.5267(3) 0.14888(19) 0.0257(8) Uani 1 1 d . . . . .
C10 C 0.9743(3) 0.9038(3) 0.1649(2) 0.0315(9) Uani 1 1 d . . . . .
H10 H 0.991727 0.904883 0.120272 0.038 Uiso 1 1 calc R . . . .
C41 C 0.5637(4) 0.8984(3) 0.4355(2) 0.0406(11) Uani 1 1 d . . . . .
H41A H 0.575110 0.954124 0.457584 0.049 Uiso 1 1 calc R . . . .
H41B H 0.490964 0.895915 0.408698 0.049 Uiso 1 1 calc R . . . .
C12 C 1.0188(3) 0.9317(3) 0.2851(2) 0.0304(9) Uani 1 1 d . . . . .
H12 H 1.067353 0.951133 0.323544 0.036 Uiso 1 1 calc R . . . .
C11 C 1.0455(3) 0.9330(3) 0.2201(2) 0.0309(9) Uani 1 1 d . . . . .
H11 H 1.112653 0.953949 0.213643 0.037 Uiso 1 1 calc R . . . .
C17 C 0.8698(3) 0.5739(3) 0.0615(2) 0.0340(9) Uani 1 1 d . . . . .
H17 H 0.915898 0.591172 0.031384 0.041 Uiso 1 1 calc R . . . .
C36 C 0.2619(3) 0.5778(3) 0.2159(2) 0.0340(10) Uani 1 1 d . . . . .
H36 H 0.199864 0.564964 0.234246 0.041 Uiso 1 1 calc R . . . .
C28 C 0.8538(3) 0.4794(2) 0.50834(19) 0.0256(8) Uani 1 1 d . . . . .
H28 H 0.924960 0.459913 0.518152 0.031 Uiso 1 1 calc R . . . .
C15 C 0.7348(3) 0.4817(3) 0.0894(2) 0.0319(9) Uani 1 1 d . . . . .
H15 H 0.688504 0.435211 0.078419 0.038 Uiso 1 1 calc R . . . .
C25 C 1.0470(4) 0.7551(3) 0.4918(2) 0.0334(10) Uani 1 1 d . . . . .
H25 H 1.035607 0.763088 0.537391 0.040 Uiso 1 1 calc R . . . .
C24 C 1.1468(4) 0.7679(3) 0.4747(2) 0.0369(10) Uani 1 1 d . . . . .
H24 H 1.204465 0.784831 0.508708 0.044 Uiso 1 1 calc R . . . .
C29 C 0.7857(3) 0.4680(2) 0.55457(19) 0.0269(8) Uani 1 1 d . . . . .
H29 H 0.810260 0.440185 0.596600 0.032 Uiso 1 1 calc R . . . .
C23 C 1.1616(3) 0.7559(3) 0.4083(2) 0.0363(10) Uani 1 1 d . . . . .
H23 H 1.229576 0.764715 0.396337 0.044 Uiso 1 1 calc R . . . .
C42 C 0.5825(5) 0.8290(3) 0.4872(3) 0.0538(14) Uani 1 1 d . . . . .
H42A H 0.517788 0.817584 0.506824 0.065 Uiso 1 1 calc R . . . .
H42B H 0.641260 0.843273 0.524730 0.065 Uiso 1 1 calc R . . . .
C16 C 0.8036(4) 0.5058(3) 0.0460(2) 0.0351(10) Uani 1 1 d . . . . .
H16 H 0.805175 0.475099 0.005235 0.042 Uiso 1 1 calc R . . . .
H33 H 0.550(3) 0.519(3) 0.341(2) 0.023(10) Uiso 1 1 d . . . . .
H7 H 0.657(3) 0.894(3) 0.181(2) 0.018(10) Uiso 1 1 d . . . . .
H20 H 0.957(3) 0.626(3) 0.260(2) 0.025(11) 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 O1 2.319(3) . ?
Tm1 N3 2.395(3) . ?
Tm1 N1 2.388(3) . ?
Tm1 N2 2.357(3) . ?
Tm1 N4 2.372(3) . ?
Tm1 N6 2.352(3) . ?
Tm1 N5 2.388(3) . ?
Tm1 C7 2.793(4) . ?
Tm1 C33 2.788(4) . ?
Tm1 C20 2.811(4) . ?
F1 C1 1.366(4) . ?
F10 C31 1.354(4) . ?
F12 C39 1.350(4) . ?
F9 C27 1.352(4) . ?
F6 C14 1.350(5) . ?
F3 C9 1.365(4) . ?
F8 C26 1.357(5) . ?
F2 C5 1.358(5) . ?
F4 C13 1.361(4) . ?
F5 C18 1.356(5) . ?
F7 C22 1.354(5) . ?
O1 C43 1.451(5) . ?
O1 C40 1.459(5) . ?
F11 C35 1.358(4) . ?
N3 C21 1.397(5) . ?
N3 C20 1.318(5) . ?
N1 C7 1.318(5) . ?
N1 C6 1.397(5) . ?
N2 C7 1.322(5) . ?
N2 C8 1.390(5) . ?
N4 C19 1.408(5) . ?
N4 C20 1.334(5) . ?
N6 C33 1.334(5) . ?
N6 C34 1.393(4) . ?
N5 C33 1.322(5) . ?
N5 C32 1.406(4) . ?
C6 C1 1.391(5) . ?
C6 C5 1.396(5) . ?
C21 C26 1.398(6) . ?
C21 C22 1.402(6) . ?
C1 C2 1.375(5) . ?
C34 C39 1.401(5) . ?
C34 C35 1.390(5) . ?
C32 C27 1.391(5) . ?
C32 C31 1.389(5) . ?
C19 C18 1.394(5) . ?
C19 C14 1.393(5) . ?
C5 C4 1.378(5) . ?
C9 C8 1.395(5) . ?
C9 C10 1.374(6) . ?
C8 C13 1.395(5) . ?
C27 C28 1.381(5) . ?
C26 C25 1.370(6) . ?
C18 C17 1.383(6) . ?
C39 C38 1.375(5) . ?
C43 C42 1.505(7) . ?
C31 C30 1.382(5) . ?
C2 C3 1.384(6) . ?
C35 C36 1.379(6) . ?
C13 C12 1.372(5) . ?
C22 C23 1.381(6) . ?
C3 C4 1.380(6) . ?
C37 C38 1.373(6) . ?
C37 C36 1.391(6) . ?
C30 C29 1.380(6) . ?
C40 C41 1.506(6) . ?
C14 C15 1.382(6) . ?
C10 C11 1.380(6) . ?
C41 C42 1.502(8) . ?
C12 C11 1.391(6) . ?
C17 C16 1.378(6) . ?
C28 C29 1.381(6) . ?
C15 C16 1.387(6) . ?
C25 C24 1.390(7) . ?
C24 C23 1.377(7) . ?

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 N3 104.20(10) . . ?
O1 Tm1 N1 84.87(10) . . ?
O1 Tm1 N2 89.11(10) . . ?
O1 Tm1 N4 160.35(10) . . ?
O1 Tm1 N6 101.03(10) . . ?
O1 Tm1 N5 85.97(9) . . ?
O1 Tm1 C7 90.85(10) . . ?
O1 Tm1 C33 93.66(10) . . ?
O1 Tm1 C20 132.10(10) . . ?
N3 Tm1 C7 105.89(10) . . ?
N3 Tm1 C33 113.59(11) . . ?
N3 Tm1 C20 27.90(10) . . ?
N1 Tm1 N3 133.94(11) . . ?
N1 Tm1 N5 136.72(11) . . ?
N1 Tm1 C7 28.09(11) . . ?
N1 Tm1 C33 110.66(11) . . ?
N1 Tm1 C20 125.23(10) . . ?
N2 Tm1 N3 79.11(11) . . ?
N2 Tm1 N1 55.64(11) . . ?
N2 Tm1 N4 87.14(11) . . ?
N2 Tm1 N5 165.89(10) . . ?
N2 Tm1 C7 28.15(10) . . ?
N2 Tm1 C33 165.75(10) . . ?
N2 Tm1 C20 82.32(11) . . ?
N4 Tm1 N3 56.15(10) . . ?
N4 Tm1 N1 108.60(10) . . ?
N4 Tm1 N5 93.07(11) . . ?
N4 Tm1 C7 94.85(11) . . ?
N4 Tm1 C33 94.71(11) . . ?
N4 Tm1 C20 28.25(10) . . ?
N6 Tm1 N3 135.67(11) . . ?
N6 Tm1 N1 83.81(11) . . ?
N6 Tm1 N2 137.31(10) . . ?
N6 Tm1 N4 94.75(11) . . ?
N6 Tm1 N5 56.75(10) . . ?
N6 Tm1 C7 109.58(10) . . ?
N6 Tm1 C33 28.49(10) . . ?
N6 Tm1 C20 116.94(11) . . ?
N5 Tm1 N3 89.29(10) . . ?
N5 Tm1 C7 164.81(10) . . ?
N5 Tm1 C33 28.26(10) . . ?
N5 Tm1 C20 91.19(10) . . ?
C7 Tm1 C20 101.87(10) . . ?
C33 Tm1 C7 137.70(10) . . ?
C33 Tm1 C20 105.80(11) . . ?
C43 O1 Tm1 125.0(2) . . ?
C43 O1 C40 109.2(3) . . ?
C40 O1 Tm1 124.8(2) . . ?
C21 N3 Tm1 144.4(3) . . ?
C20 N3 Tm1 93.9(2) . . ?
C20 N3 C21 121.7(3) . . ?
C7 N1 Tm1 93.3(2) . . ?
C7 N1 C6 121.9(3) . . ?
C6 N1 Tm1 143.2(3) . . ?
C7 N2 Tm1 94.6(2) . . ?
C7 N2 C8 122.3(3) . . ?
C8 N2 Tm1 137.8(3) . . ?
C19 N4 Tm1 148.1(2) . . ?
C20 N4 Tm1 94.5(2) . . ?
C20 N4 C19 117.4(3) . . ?
C33 N6 Tm1 94.2(2) . . ?
C33 N6 C34 121.1(3) . . ?
C34 N6 Tm1 144.6(2) . . ?
C33 N5 Tm1 92.9(2) . . ?
C33 N5 C32 118.9(3) . . ?
C32 N5 Tm1 146.8(2) . . ?
N1 C7 Tm1 58.57(19) . . ?
N1 C7 N2 114.1(3) . . ?
N2 C7 Tm1 57.3(2) . . ?
N6 C33 Tm1 57.27(19) . . ?
N5 C33 Tm1 58.79(19) . . ?
N5 C33 N6 116.1(3) . . ?
C1 C6 N1 119.9(3) . . ?
C1 C6 C5 114.0(3) . . ?
C5 C6 N1 126.0(3) . . ?
N3 C21 C26 119.2(4) . . ?
N3 C21 C22 126.4(4) . . ?
C26 C21 C22 114.1(3) . . ?
F1 C1 C6 117.2(3) . . ?
F1 C1 C2 118.0(4) . . ?
C2 C1 C6 124.9(4) . . ?
N6 C34 C39 120.5(3) . . ?
C35 C34 N6 125.3(3) . . ?
C35 C34 C39 113.8(3) . . ?
C27 C32 N5 121.8(3) . . ?
C31 C32 N5 123.2(3) . . ?
C31 C32 C27 114.9(3) . . ?
C18 C19 N4 123.9(4) . . ?
C14 C19 N4 121.2(3) . . ?
C14 C19 C18 114.9(3) . . ?
F2 C5 C6 117.8(3) . . ?
F2 C5 C4 118.7(3) . . ?
C4 C5 C6 123.6(4) . . ?
F3 C9 C8 117.1(3) . . ?
F3 C9 C10 119.0(3) . . ?
C10 C9 C8 123.8(4) . . ?
N2 C8 C9 125.7(4) . . ?
N2 C8 C13 119.9(3) . . ?
C13 C8 C9 114.1(3) . . ?
F9 C27 C32 118.0(3) . . ?
F9 C27 C28 118.3(3) . . ?
C28 C27 C32 123.7(3) . . ?
F8 C26 C21 116.6(3) . . ?
F8 C26 C25 118.9(4) . . ?
C25 C26 C21 124.6(4) . . ?
F5 C18 C19 117.7(3) . . ?
F5 C18 C17 118.4(4) . . ?
C17 C18 C19 123.8(4) . . ?
F12 C39 C34 117.1(3) . . ?
F12 C39 C38 119.1(3) . . ?
C38 C39 C34 123.8(4) . . ?
N3 C20 Tm1 58.23(19) . . ?
N3 C20 N4 115.5(3) . . ?
N4 C20 Tm1 57.29(19) . . ?
O1 C43 C42 105.8(4) . . ?
F10 C31 C32 117.7(3) . . ?
F10 C31 C30 118.6(3) . . ?
C30 C31 C32 123.7(3) . . ?
C1 C2 C3 118.2(4) . . ?
F11 C35 C34 117.7(3) . . ?
F11 C35 C36 117.5(4) . . ?
C36 C35 C34 124.8(4) . . ?
F4 C13 C8 117.1(3) . . ?
F4 C13 C12 118.5(3) . . ?
C12 C13 C8 124.4(4) . . ?
F7 C22 C21 118.6(3) . . ?
F7 C22 C23 118.3(4) . . ?
C23 C22 C21 123.1(4) . . ?
C4 C3 C2 120.1(4) . . ?
C38 C37 C36 120.2(4) . . ?
C29 C30 C31 118.4(4) . . ?
C5 C4 C3 119.3(4) . . ?
C37 C38 C39 119.4(4) . . ?
O1 C40 C41 104.8(3) . . ?
F6 C14 C19 118.0(3) . . ?
F6 C14 C15 118.4(4) . . ?
C15 C14 C19 123.5(4) . . ?
C9 C10 C11 119.2(4) . . ?
C42 C41 C40 102.4(4) . . ?
C13 C12 C11 118.5(4) . . ?
C10 C11 C12 119.9(4) . . ?
C16 C17 C18 118.4(4) . . ?
C35 C36 C37 118.1(4) . . ?
C27 C28 C29 118.4(3) . . ?
C14 C15 C16 118.6(4) . . ?
C26 C25 C24 118.7(4) . . ?
C23 C24 C25 119.7(4) . . ?
C30 C29 C28 120.8(3) . . ?
C24 C23 C22 119.8(4) . . ?
C41 C42 C43 104.1(4) . . ?
C17 C16 C15 120.7(4) . . ?

_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_merge
_database_code_depnum_ccdc_archive 'CCDC 2024730'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-08-26
_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         'C44 H26 Er F12 N7, C4 H8 O'
_chemical_formula_sum            'C48 H34 Er F12 N7 O'
_chemical_formula_weight         1120.08
_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'
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                   11.510(2)
_cell_length_b                   12.020(2)
_cell_length_c                   16.940(3)
_cell_angle_alpha                92.65(3)
_cell_angle_beta                 96.67(3)
_cell_angle_gamma                107.52(3)
_cell_volume                     2211.7(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    1.995
_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            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.819
_exptl_transmission_factor_min   0.689
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46380
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.215
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_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                8252
_reflns_number_total             8866
_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    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.099
_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     622
_refine_ls_number_reflns         8866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0242
_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)+(0.0373P)²+2.2489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0633
_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:
 C48(H48A,H48B), C45(H45A,H45B), C47(H47A,H47B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C20(H20), C11(H11), C36(H36), C12(H12), C33(H33), C4(H4),
 C29(H29), C30(H30), C2(H2), C44(H44), C43(H43), C37(H37), C40(H40), C23(H23),
 C25(H25), C3(H3), C17(H17), C15(H15), C38(H38), C24(H24), C28(H28), C42(H42),
 C41(H41), C16(H16)
;
_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 0.71419(2) 0.26412(2) 0.28216(2) 0.01254(4) Uani 1 1 d . . . . .
F4 F 0.42437(14) 0.14024(15) 0.37727(9) 0.0242(3) Uani 1 1 d . . . . .
F12 F 0.77436(15) 0.02485(13) 0.17434(10) 0.0241(3) Uani 1 1 d . . . . .
F1 F 1.05946(15) 0.29980(13) 0.32532(10) 0.0233(3) Uani 1 1 d . . . . .
F3 F 0.76759(14) 0.16795(15) 0.56669(9) 0.0245(3) Uani 1 1 d . . . . .
F7 F 0.38741(17) 0.15824(15) 0.05766(9) 0.0269(4) Uani 1 1 d . . . . .
F11 F 1.06703(16) 0.37315(14) 0.12331(11) 0.0307(4) Uani 1 1 d . . . . .
F10 F 0.70001(19) 0.43384(16) 0.01973(10) 0.0332(4) Uani 1 1 d . . . . .
F9 F 0.74316(19) 0.58618(16) 0.28643(9) 0.0337(4) Uani 1 1 d . . . . .
F5 F 0.50825(19) 0.40674(16) 0.42099(10) 0.0345(4) Uani 1 1 d . . . . .
F8 F 0.55404(16) -0.06254(15) 0.23406(10) 0.0268(4) Uani 1 1 d . . . . .
F2 F 0.81806(16) -0.08264(14) 0.36146(12) 0.0305(4) Uani 1 1 d . . . . .
F6 F 0.41747(19) 0.40705(17) 0.14349(10) 0.0352(4) Uani 1 1 d . . . . .
O1 O 1.1529(2) 0.7319(2) 0.22313(14) 0.0389(6) Uani 1 1 d . . . . .
N1 N 0.8340(2) 0.15617(19) 0.34791(13) 0.0166(4) Uani 1 1 d . . . . .
N2 N 0.6704(2) 0.17072(19) 0.40382(12) 0.0161(4) Uani 1 1 d . . . . .
N3 N 0.5255(2) 0.31741(19) 0.27057(12) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.5301(2) 0.15123(19) 0.20430(12) 0.0161(4) Uani 1 1 d . . . . .
N7 N 0.8358(2) 0.42754(19) 0.37684(13) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.7635(2) 0.1271(2) 0.40518(15) 0.0161(5) Uani 1 1 d . . . . .
H7 H 0.778928 0.077866 0.444750 0.019 Uiso 1 1 calc R . . . .
N5 N 0.7580(2) 0.40909(19) 0.18539(12) 0.0169(4) Uani 1 1 d . . . . .
C13 C 0.4760(2) 0.1466(2) 0.45400(15) 0.0184(5) Uani 1 1 d . . . . .
C8 C 0.6007(2) 0.1562(2) 0.46740(15) 0.0161(5) Uani 1 1 d . . . . .
N6 N 0.8389(2) 0.26093(18) 0.17929(12) 0.0151(4) Uani 1 1 d . . . . .
C10 C 0.5764(3) 0.1497(2) 0.60948(16) 0.0208(5) Uani 1 1 d . . . . .
H10 H 0.611906 0.148512 0.662824 0.025 Uiso 1 1 calc R . . . .
C9 C 0.6457(2) 0.1576(2) 0.54767(15) 0.0177(5) Uani 1 1 d . . . . .
C21 C 0.4729(2) 0.0531(2) 0.14984(15) 0.0159(5) Uani 1 1 d . . . . .
C35 C 1.0276(3) 0.2545(2) 0.12352(16) 0.0206(5) Uani 1 1 d . . . . .
C20 C 0.4678(2) 0.2248(2) 0.22048(15) 0.0174(5) Uani 1 1 d . . . . .
H20 H 0.385138 0.211024 0.196881 0.021 Uiso 1 1 calc R . . . .
C6 C 0.9334(2) 0.1121(2) 0.34554(15) 0.0173(5) Uani 1 1 d . . . . .
C22 C 0.4030(3) 0.0544(2) 0.07693(16) 0.0204(5) Uani 1 1 d . . . . .
C14 C 0.4571(3) 0.4475(3) 0.35702(16) 0.0235(6) Uani 1 1 d . . . . .
C31 C 0.7022(3) 0.5211(2) 0.07480(16) 0.0213(5) Uani 1 1 d . . . . .
C1 C 1.0481(2) 0.1854(2) 0.33278(15) 0.0186(5) Uani 1 1 d . . . . .
C11 C 0.4538(3) 0.1436(2) 0.59210(16) 0.0221(6) Uani 1 1 d . . . . .
H11 H 0.404796 0.140336 0.633885 0.027 Uiso 1 1 calc R . . . .
C26 C 0.4878(3) -0.0552(2) 0.16409(16) 0.0201(5) Uani 1 1 d . . . . .
C32 C 0.7296(2) 0.5055(2) 0.15533(15) 0.0169(5) Uani 1 1 d . . . . .
C19 C 0.4637(2) 0.4001(2) 0.28177(16) 0.0183(5) Uani 1 1 d . . . . .
C36 C 1.1026(3) 0.1932(3) 0.09861(17) 0.0256(6) Uani 1 1 d . . . . .
H36 H 1.178816 0.233329 0.081610 0.031 Uiso 1 1 calc R . . . .
C48 C 1.0718(3) 0.6222(3) 0.18543(18) 0.0270(6) Uani 1 1 d . . . . .
H48A H 0.988613 0.606825 0.201162 0.032 Uiso 1 1 calc R . . . .
H48B H 1.103622 0.556971 0.200146 0.032 Uiso 1 1 calc R . . . .
C12 C 0.4026(2) 0.1421(2) 0.51333(16) 0.0202(5) Uani 1 1 d . . . . .
H12 H 0.318746 0.138166 0.500694 0.024 Uiso 1 1 calc R . . . .
C33 C 0.8242(2) 0.3560(2) 0.14764(14) 0.0165(5) Uani 1 1 d . . . . .
H33 H 0.858697 0.383916 0.101320 0.020 Uiso 1 1 calc R . . . .
C4 C 1.0270(3) -0.0460(3) 0.34867(18) 0.0255(6) Uani 1 1 d . . . . .
H4 H 1.018768 -0.126181 0.354204 0.031 Uiso 1 1 calc R . . . .
C29 C 0.6749(3) 0.7074(3) 0.10250(18) 0.0264(6) Uani 1 1 d . . . . .
H29 H 0.659216 0.775911 0.084659 0.032 Uiso 1 1 calc R . . . .
C30 C 0.6752(3) 0.6179(3) 0.04766(17) 0.0269(6) Uani 1 1 d . . . . .
H30 H 0.657122 0.623537 -0.007900 0.032 Uiso 1 1 calc R . . . .
C39 C 0.8826(2) 0.0806(2) 0.14928(16) 0.0193(5) Uani 1 1 d . . . . .
C2 C 1.1500(3) 0.1489(3) 0.32884(16) 0.0224(6) Uani 1 1 d . . . . .
H2 H 1.226313 0.202726 0.320723 0.027 Uiso 1 1 calc R . . . .
C44 C 0.7958(3) 0.4629(3) 0.44167(17) 0.0281(6) Uani 1 1 d . . . . .
H44 H 0.723477 0.413305 0.458508 0.034 Uiso 1 1 calc R . . . .
C43 C 0.8564(4) 0.5695(3) 0.48521(19) 0.0370(8) Uani 1 1 d . . . . .
H43 H 0.824499 0.594225 0.529783 0.044 Uiso 1 1 calc R . . . .
C37 C 1.0649(3) 0.0723(3) 0.09875(18) 0.0267(6) Uani 1 1 d . . . . .
H37 H 1.115055 0.028596 0.081399 0.032 Uiso 1 1 calc R . . . .
C40 C 0.9417(3) 0.4979(2) 0.35639(17) 0.0247(6) Uani 1 1 d . . . . .
H40 H 0.972315 0.472379 0.311488 0.030 Uiso 1 1 calc R . . . .
C23 C 0.3531(3) -0.0418(3) 0.02222(17) 0.0279(6) Uani 1 1 d . . . . .
H23 H 0.306954 -0.036088 -0.026873 0.033 Uiso 1 1 calc R . . . .
C25 C 0.4385(3) -0.1547(2) 0.11178(19) 0.0269(6) Uani 1 1 d . . . . .
H25 H 0.450502 -0.226851 0.124782 0.032 Uiso 1 1 calc R . . . .
C3 C 1.1389(3) 0.0319(3) 0.33698(17) 0.0252(6) Uani 1 1 d . . . . .
H3 H 1.208157 0.005033 0.334544 0.030 Uiso 1 1 calc R . . . .
C18 C 0.4092(3) 0.4459(3) 0.21866(17) 0.0253(6) Uani 1 1 d . . . . .
C5 C 0.9282(3) -0.0047(2) 0.35209(16) 0.0214(5) Uani 1 1 d . . . . .
C17 C 0.3510(3) 0.5290(3) 0.2278(2) 0.0351(7) Uani 1 1 d . . . . .
H17 H 0.315245 0.556962 0.182630 0.042 Uiso 1 1 calc R . . . .
C15 C 0.3999(3) 0.5307(3) 0.3702(2) 0.0332(7) Uani 1 1 d . . . . .
H15 H 0.397592 0.559681 0.422918 0.040 Uiso 1 1 calc R . . . .
C38 C 0.9532(3) 0.0152(2) 0.12447(17) 0.0246(6) Uani 1 1 d . . . . .
H38 H 0.926228 -0.067655 0.124856 0.030 Uiso 1 1 calc R . . . .
C27 C 0.7226(3) 0.5964(2) 0.20719(16) 0.0218(5) Uani 1 1 d . . . . .
C24 C 0.3716(3) -0.1470(3) 0.04041(19) 0.0308(7) Uani 1 1 d . . . . .
H24 H 0.337971 -0.214191 0.003456 0.037 Uiso 1 1 calc R . . . .
C28 C 0.6975(3) 0.6960(3) 0.18334(17) 0.0261(6) Uani 1 1 d . . . . .
H28 H 0.695738 0.755559 0.221633 0.031 Uiso 1 1 calc R . . . .
C42 C 0.9642(3) 0.6389(3) 0.4621(2) 0.0386(8) Uani 1 1 d . . . . .
H42 H 1.008421 0.711157 0.491897 0.046 Uiso 1 1 calc R . . . .
C34 C 0.9155(2) 0.2024(2) 0.14945(15) 0.0171(5) Uani 1 1 d . . . . .
C45 C 1.1349(3) 0.8214(3) 0.17418(18) 0.0285(6) Uani 1 1 d . . . . .
H45A H 1.215277 0.876787 0.166583 0.034 Uiso 1 1 calc R . . . .
H45B H 1.087545 0.865734 0.199955 0.034 Uiso 1 1 calc R . . . .
C41 C 1.0077(3) 0.6040(3) 0.3966(2) 0.0358(7) Uani 1 1 d . . . . .
H41 H 1.080989 0.651538 0.379516 0.043 Uiso 1 1 calc R . . . .
C47 C 1.0688(3) 0.6356(2) 0.09726(18) 0.0274(6) Uani 1 1 d . . . . .
H47A H 0.995004 0.578558 0.066189 0.033 Uiso 1 1 calc R . . . .
H47B H 1.143448 0.626516 0.077703 0.033 Uiso 1 1 calc R . . . .
C46 C 1.0640(3) 0.7611(3) 0.09348(18) 0.0286(6) Uani 1 1 d . . . . .
H46A H 0.978159 0.763202 0.087493 0.034 Uiso 1 1 calc R . . . .
H46B H 1.104488 0.798299 0.048720 0.034 Uiso 1 1 calc R . . . .
C16 C 0.3454(3) 0.5716(3) 0.3044(2) 0.0384(8) Uani 1 1 d . . . . .
H16 H 0.304604 0.628348 0.312058 0.046 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 N1 2.383(2) . ?
Er1 N2 2.424(2) . ?
Er1 N3 2.432(2) . ?
Er1 N4 2.350(2) . ?
Er1 N7 2.433(2) . ?
Er1 C7 2.826(3) . ?
Er1 N5 2.430(2) . ?
Er1 N6 2.389(2) . ?
Er1 C20 2.796(3) . ?
Er1 C33 2.842(3) . ?
F4 C13 1.354(3) . ?
F12 C39 1.352(3) . ?
F1 C1 1.355(3) . ?
F3 C9 1.369(3) . ?
F7 C22 1.362(3) . ?
F11 C35 1.361(3) . ?
F10 C31 1.364(3) . ?
F9 C27 1.354(3) . ?
F5 C14 1.355(3) . ?
F8 C26 1.354(3) . ?
F2 C5 1.362(3) . ?
F6 C18 1.359(3) . ?
O1 C48 1.436(4) . ?
O1 C45 1.437(4) . ?
N1 C7 1.329(3) . ?
N1 C6 1.401(3) . ?
N2 C7 1.326(3) . ?
N2 C8 1.403(3) . ?
N3 C20 1.318(3) . ?
N3 C19 1.403(3) . ?
N4 C21 1.402(3) . ?
N4 C20 1.333(3) . ?
N7 C44 1.338(4) . ?
N7 C40 1.351(4) . ?
N5 C32 1.398(3) . ?
N5 C33 1.329(3) . ?
C13 C8 1.395(4) . ?
C13 C12 1.379(4) . ?
C8 C9 1.395(4) . ?
N6 C33 1.332(3) . ?
N6 C34 1.405(3) . ?
C10 C9 1.378(4) . ?
C10 C11 1.387(4) . ?
C21 C22 1.397(4) . ?
C21 C26 1.392(4) . ?
C35 C36 1.379(4) . ?
C35 C34 1.386(4) . ?
C6 C1 1.397(4) . ?
C6 C5 1.397(4) . ?
C22 C23 1.380(4) . ?
C14 C19 1.392(4) . ?
C14 C15 1.375(4) . ?
C31 C32 1.398(4) . ?
C31 C30 1.377(4) . ?
C1 C2 1.377(4) . ?
C11 C12 1.392(4) . ?
C26 C25 1.383(4) . ?
C32 C27 1.397(4) . ?
C19 C18 1.395(4) . ?
C36 C37 1.387(4) . ?
C48 C47 1.507(4) . ?
C4 C3 1.387(4) . ?
C4 C5 1.377(4) . ?
C29 C30 1.389(4) . ?
C29 C28 1.385(4) . ?
C39 C38 1.374(4) . ?
C39 C34 1.397(4) . ?
C2 C3 1.389(4) . ?
C44 C43 1.389(4) . ?
C43 C42 1.381(5) . ?
C37 C38 1.394(4) . ?
C40 C41 1.373(4) . ?
C23 C24 1.387(5) . ?
C25 C24 1.379(5) . ?
C18 C17 1.373(4) . ?
C17 C16 1.387(5) . ?
C15 C16 1.397(5) . ?
C27 C28 1.381(4) . ?
C42 C41 1.367(5) . ?
C45 C46 1.534(4) . ?
C47 C46 1.530(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Er1 N2 55.85(7) . . ?
N1 Er1 N3 147.55(7) . . ?
N1 Er1 N7 85.49(8) . . ?
N1 Er1 C7 27.93(7) . . ?
N1 Er1 N5 132.45(8) . . ?
N1 Er1 N6 83.39(7) . . ?
N1 Er1 C20 137.05(8) . . ?
N1 Er1 C33 108.78(8) . . ?
N2 Er1 N3 92.23(8) . . ?
N2 Er1 N7 82.01(8) . . ?
N2 Er1 C7 27.94(7) . . ?
N2 Er1 N5 162.62(7) . . ?
N2 Er1 C20 95.21(8) . . ?
N2 Er1 C33 164.50(7) . . ?
N3 Er1 N7 96.56(8) . . ?
N3 Er1 C7 119.87(8) . . ?
N3 Er1 C20 28.11(7) . . ?
N3 Er1 C33 103.26(8) . . ?
N4 Er1 N1 115.58(8) . . ?
N4 Er1 N2 95.62(8) . . ?
N4 Er1 N3 56.46(7) . . ?
N4 Er1 N7 152.92(8) . . ?
N4 Er1 C7 106.66(8) . . ?
N4 Er1 N5 92.77(8) . . ?
N4 Er1 N6 94.58(8) . . ?
N4 Er1 C20 28.37(7) . . ?
N4 Er1 C33 93.40(8) . . ?
N7 Er1 C7 83.76(7) . . ?
N7 Er1 C20 124.66(8) . . ?
N7 Er1 C33 95.53(8) . . ?
C7 Er1 C33 136.72(8) . . ?
N5 Er1 N3 79.79(8) . . ?
N5 Er1 N7 83.60(8) . . ?
N5 Er1 C7 157.75(8) . . ?
N5 Er1 C20 85.03(8) . . ?
N5 Er1 C33 27.81(7) . . ?
N6 Er1 N2 138.33(7) . . ?
N6 Er1 N3 126.50(7) . . ?
N6 Er1 N7 105.12(8) . . ?
N6 Er1 C7 110.80(7) . . ?
N6 Er1 N5 55.60(7) . . ?
N6 Er1 C20 111.97(8) . . ?
N6 Er1 C33 27.81(7) . . ?
C20 Er1 C7 117.22(8) . . ?
C20 Er1 C33 98.71(8) . . ?
C48 O1 C45 106.9(2) . . ?
C7 N1 Er1 94.89(16) . . ?
C7 N1 C6 118.9(2) . . ?
C6 N1 Er1 146.03(17) . . ?
C7 N2 Er1 93.12(15) . . ?
C7 N2 C8 119.6(2) . . ?
C8 N2 Er1 146.94(17) . . ?
C20 N3 Er1 91.48(16) . . ?
C20 N3 C19 117.1(2) . . ?
C19 N3 Er1 150.34(18) . . ?
C21 N4 Er1 146.04(17) . . ?
C20 N4 Er1 94.74(16) . . ?
C20 N4 C21 119.0(2) . . ?
C44 N7 Er1 124.00(19) . . ?
C44 N7 C40 117.4(2) . . ?
C40 N7 Er1 117.79(18) . . ?
N1 C7 Er1 57.18(13) . . ?
N2 C7 Er1 58.93(13) . . ?
N2 C7 N1 116.0(2) . . ?
C32 N5 Er1 144.99(17) . . ?
C33 N5 Er1 93.61(15) . . ?
C33 N5 C32 120.8(2) . . ?
F4 C13 C8 117.2(2) . . ?
F4 C13 C12 118.4(2) . . ?
C12 C13 C8 124.4(2) . . ?
C13 C8 N2 120.3(2) . . ?
C9 C8 N2 125.9(2) . . ?
C9 C8 C13 113.7(2) . . ?
C33 N6 Er1 95.41(15) . . ?
C33 N6 C34 121.1(2) . . ?
C34 N6 Er1 143.37(17) . . ?
C9 C10 C11 118.5(2) . . ?
F3 C9 C8 117.8(2) . . ?
F3 C9 C10 117.4(2) . . ?
C10 C9 C8 124.7(3) . . ?
C22 C21 N4 124.9(2) . . ?
C26 C21 N4 120.7(2) . . ?
C26 C21 C22 114.3(2) . . ?
F11 C35 C36 117.8(2) . . ?
F11 C35 C34 118.3(2) . . ?
C36 C35 C34 123.9(3) . . ?
N3 C20 Er1 60.41(14) . . ?
N3 C20 N4 117.2(2) . . ?
N4 C20 Er1 56.89(14) . . ?
C1 C6 N1 120.4(2) . . ?
C1 C6 C5 114.3(2) . . ?
C5 C6 N1 125.2(2) . . ?
F7 C22 C21 117.8(2) . . ?
F7 C22 C23 118.3(3) . . ?
C23 C22 C21 123.9(3) . . ?
F5 C14 C19 117.4(2) . . ?
F5 C14 C15 118.4(3) . . ?
C15 C14 C19 124.2(3) . . ?
F10 C31 C32 117.8(2) . . ?
F10 C31 C30 118.0(2) . . ?
C30 C31 C32 124.2(3) . . ?
F1 C1 C6 117.4(2) . . ?
F1 C1 C2 118.5(2) . . ?
C2 C1 C6 124.1(3) . . ?
C10 C11 C12 119.9(2) . . ?
F8 C26 C21 117.2(2) . . ?
F8 C26 C25 118.7(3) . . ?
C25 C26 C21 124.1(3) . . ?
N5 C32 C31 126.1(2) . . ?
C27 C32 N5 120.4(2) . . ?
C27 C32 C31 113.5(2) . . ?
C14 C19 N3 122.6(2) . . ?
C14 C19 C18 114.4(2) . . ?
C18 C19 N3 123.0(2) . . ?
C35 C36 C37 119.0(3) . . ?
O1 C48 C47 104.9(2) . . ?
C13 C12 C11 118.7(3) . . ?
N5 C33 Er1 58.58(13) . . ?
N5 C33 N6 115.3(2) . . ?
N6 C33 Er1 56.79(13) . . ?
C5 C4 C3 118.7(3) . . ?
C28 C29 C30 119.6(3) . . ?
C31 C30 C29 119.2(3) . . ?
F12 C39 C38 118.7(2) . . ?
F12 C39 C34 117.5(2) . . ?
C38 C39 C34 123.8(3) . . ?
C1 C2 C3 118.6(3) . . ?
N7 C44 C43 122.3(3) . . ?
C42 C43 C44 118.4(3) . . ?
C36 C37 C38 119.6(3) . . ?
N7 C40 C41 124.0(3) . . ?
C22 C23 C24 118.6(3) . . ?
C24 C25 C26 118.7(3) . . ?
C4 C3 C2 120.2(3) . . ?
F6 C18 C19 117.3(2) . . ?
F6 C18 C17 118.5(3) . . ?
C17 C18 C19 124.2(3) . . ?
F2 C5 C6 117.8(2) . . ?
F2 C5 C4 118.1(2) . . ?
C4 C5 C6 124.1(3) . . ?
C18 C17 C16 118.8(3) . . ?
C14 C15 C16 118.6(3) . . ?
C39 C38 C37 118.9(3) . . ?
F9 C27 C32 117.4(2) . . ?
F9 C27 C28 117.9(2) . . ?
C28 C27 C32 124.7(2) . . ?
C25 C24 C23 120.4(3) . . ?
C27 C28 C29 118.7(3) . . ?
C41 C42 C43 120.4(3) . . ?
C35 C34 N6 126.1(2) . . ?
C35 C34 C39 114.8(2) . . ?
C39 C34 N6 119.0(2) . . ?
O1 C45 C46 107.7(2) . . ?
C42 C41 C40 117.6(3) . . ?
C48 C47 C46 101.4(2) . . ?
C47 C46 C45 102.9(2) . . ?
C17 C16 C15 119.8(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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2024726'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-09-04
_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         '2(C35 H27 F8 I Lu N5 O), 3(C4 H8 O)'
_chemical_formula_sum            'C82 H78 F16 I2 Lu2 N10 O5'
_chemical_formula_weight         2191.28
_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                   26.598(5)
_cell_length_b                   20.753(4)
_cell_length_c                   17.735(4)
_cell_angle_alpha                90
_cell_angle_beta                 123.82(3)
_cell_angle_gamma                90
_cell_volume                     8133(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8091
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.376
_cell_measurement_theta_min      1.346
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.268
_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    1.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.770
_exptl_transmission_factor_min   0.728
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56724
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         1.346
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.973
_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                7389
_reflns_number_total             8091
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         1.044
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.080
_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)+(0.0388P)²+43.6611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0816
_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:
 C27(H27A,H27B), C30(H30A,H30B), C29(H29A,H29B), C28(H28A,H28B), C34(H34A,
 H34B), C33(H33A,H33B), C32(H32A,H32B), C31(H31A,H31B), C35(H35A,H35B),
 C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C7(H7), C10(H10), C23(H23), C00Z(H00Z), C16(H16), C011(H011),
 C15(H15), C11(H11), C014(H014), C24(H24), C25(H25), C017(H017), C12(H12),
 C17(H17), C01D(H01D), C4(H4), C2(H2), C3(H3)
;
_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 0.80911(2) 0.38687(2) 0.26756(2) 0.03034(6) Uani 1 1 d . . . . .
I1 I 0.90799(2) 0.29282(2) 0.38909(2) 0.03846(8) Uani 1 1 d . . . . .
F8 F 0.82123(14) 0.22880(12) 0.1413(2) 0.0490(7) Uani 1 1 d . . . . .
F4 F 0.63984(12) 0.43301(12) 0.09415(17) 0.0441(6) Uani 1 1 d . . . . .
F3 F 0.74301(13) 0.57105(12) 0.34758(18) 0.0464(6) Uani 1 1 d . . . . .
F7 F 0.92921(12) 0.41246(12) 0.15449(19) 0.0458(6) Uani 1 1 d . . . . .
O1 O 0.73858(14) 0.30611(13) 0.20223(18) 0.0367(7) Uani 1 1 d . . . . .
F6 F 0.68084(13) 0.42556(13) -0.05014(17) 0.0476(7) Uani 1 1 d . . . . .
F5 F 0.78986(13) 0.56948(12) 0.19351(18) 0.0483(7) Uani 1 1 d . . . . .
F2 F 0.85611(15) 0.48854(13) 0.52094(19) 0.0558(8) Uani 1 1 d . . . . .
F1 F 0.80268(18) 0.26937(13) 0.46267(19) 0.0661(10) Uani 1 1 d . . . . .
N2 N 0.73662(16) 0.45023(16) 0.2700(2) 0.0338(7) Uani 1 1 d . . . . .
N4 N 0.83548(17) 0.36007(16) 0.1637(2) 0.0345(8) Uani 1 1 d . . . . .
N1 N 0.79924(17) 0.39045(16) 0.3925(2) 0.0354(8) Uani 1 1 d . . . . .
N5 N 0.88602(16) 0.46977(15) 0.3380(2) 0.0322(7) Uani 1 1 d . . . . .
N3 N 0.77482(17) 0.44497(15) 0.1321(2) 0.0351(8) Uani 1 1 d . . . . .
C8 C 0.6926(2) 0.4983(2) 0.2246(3) 0.0368(9) Uani 1 1 d . . . . .
C18 C 0.6916(2) 0.4866(2) -0.0168(3) 0.0392(10) Uani 1 1 d . . . . .
C20 C 0.80471(19) 0.40874(19) 0.1085(3) 0.0347(9) Uani 1 1 d . . . . .
H20 H 0.804212 0.416847 0.056477 0.042 Uiso 1 1 calc R . . . .
C9 C 0.6951(2) 0.5589(2) 0.2610(3) 0.0397(10) Uani 1 1 d . . . . .
C19 C 0.73861(19) 0.49537(19) 0.0736(3) 0.0341(9) Uani 1 1 d . . . . .
C6 C 0.8282(2) 0.3784(2) 0.4863(3) 0.0395(10) Uani 1 1 d . . . . .
C21 C 0.8729(2) 0.32268(19) 0.1483(3) 0.0346(9) Uani 1 1 d . . . . .
C7 C 0.7573(2) 0.4355(2) 0.3553(3) 0.0367(9) Uani 1 1 d . . . . .
H7 H 0.743176 0.455745 0.386785 0.044 Uiso 1 1 calc R . . . .
C10 C 0.6535(2) 0.6071(2) 0.2146(4) 0.0467(11) Uani 1 1 d . . . . .
H10 H 0.657214 0.646422 0.242293 0.056 Uiso 1 1 calc R . . . .
C26 C 0.8673(2) 0.2558(2) 0.1400(3) 0.0375(9) Uani 1 1 d . . . . .
C22 C 0.91986(19) 0.34735(19) 0.1439(3) 0.0356(9) Uani 1 1 d . . . . .
C13 C 0.6442(2) 0.4902(2) 0.1349(3) 0.0401(10) Uani 1 1 d . . . . .
C1 C 0.8322(3) 0.3181(2) 0.5217(3) 0.0495(12) Uani 1 1 d . . . . .
C23 C 0.9576(2) 0.3111(2) 0.1321(3) 0.0400(10) Uani 1 1 d . . . . .
H23 H 0.988102 0.330489 0.129367 0.048 Uiso 1 1 calc R . . . .
C5 C 0.8584(2) 0.4272(2) 0.5515(3) 0.0454(11) Uani 1 1 d . . . . .
C27 C 0.7004(2) 0.2909(2) 0.1051(3) 0.0407(10) Uani 1 1 d . . . . .
H27A H 0.721787 0.299088 0.076195 0.049 Uiso 1 1 calc R . . . .
H27B H 0.663571 0.316450 0.075011 0.049 Uiso 1 1 calc R . . . .
C14 C 0.7461(2) 0.5586(2) 0.1052(3) 0.0401(10) Uani 1 1 d . . . . .
C30 C 0.7322(3) 0.2562(2) 0.2542(3) 0.0512(13) Uani 1 1 d . . . . .
H30A H 0.719659 0.274863 0.291395 0.061 Uiso 1 1 calc R . . . .
H30B H 0.770236 0.233757 0.293345 0.061 Uiso 1 1 calc R . . . .
C00Z C 0.8818(2) 0.5241(2) 0.3774(3) 0.0393(10) Uani 1 1 d . . . . .
H00Z H 0.848264 0.529362 0.380428 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6668(2) 0.5984(2) -0.0385(4) 0.0519(13) Uani 1 1 d . . . . .
H16 H 0.643474 0.632340 -0.076055 0.062 Uiso 1 1 calc R . . . .
C011 C 0.9367(2) 0.4643(2) 0.3393(3) 0.0402(10) Uani 1 1 d . . . . .
H011 H 0.941722 0.427412 0.314292 0.048 Uiso 1 1 calc R . . . .
C15 C 0.7122(2) 0.6104(2) 0.0514(4) 0.0492(12) Uani 1 1 d . . . . .
H15 H 0.719772 0.652004 0.074860 0.059 Uiso 1 1 calc R . . . .
C11 C 0.6062(2) 0.5961(2) 0.1262(4) 0.0482(11) Uani 1 1 d . . . . .
H11 H 0.577630 0.628213 0.094026 0.058 Uiso 1 1 calc R . . . .
C014 C 0.9821(2) 0.5106(2) 0.3759(3) 0.0437(11) Uani 1 1 d . . . . .
H014 H 1.016012 0.504784 0.373954 0.052 Uiso 1 1 calc R . . . .
C24 C 0.9498(2) 0.2445(2) 0.1241(3) 0.0412(10) Uani 1 1 d . . . . .
H24 H 0.975210 0.218906 0.116223 0.049 Uiso 1 1 calc R . . . .
C25 C 0.9039(2) 0.2167(2) 0.1278(3) 0.0431(10) Uani 1 1 d . . . . .
H25 H 0.897960 0.172328 0.122202 0.052 Uiso 1 1 calc R . . . .
C017 C 0.9766(2) 0.5646(2) 0.4147(3) 0.0499(12) Uani 1 1 d . . . . .
H017 H 1.007091 0.595475 0.441374 0.060 Uiso 1 1 calc R . . . .
O3 O 1.000000 -0.0217(3) 0.250000 0.104(3) Uani 1 2 d S T P . .
O2 O 0.5794(2) 0.2944(3) 0.2237(4) 0.115(2) Uani 1 1 d . . . . .
C12 C 0.6008(2) 0.5368(2) 0.0846(3) 0.0466(11) Uani 1 1 d . . . . .
H12 H 0.569047 0.529014 0.024942 0.056 Uiso 1 1 calc R . . . .
C29 C 0.6838(3) 0.2102(3) 0.1838(4) 0.0619(15) Uani 1 1 d . . . . .
H29A H 0.693099 0.165940 0.204848 0.074 Uiso 1 1 calc R . . . .
H29B H 0.644186 0.221153 0.170487 0.074 Uiso 1 1 calc R . . . .
C17 C 0.6557(2) 0.5366(2) -0.0730(3) 0.0474(11) Uani 1 1 d . . . . .
H17 H 0.624551 0.528646 -0.133037 0.057 Uiso 1 1 calc R . . . .
C01D C 0.9257(2) 0.5718(2) 0.4130(3) 0.0501(12) Uani 1 1 d . . . . .
H01D H 0.919971 0.609197 0.436107 0.060 Uiso 1 1 calc R . . . .
C28 C 0.6861(2) 0.2197(2) 0.1018(3) 0.0507(12) Uani 1 1 d . . . . .
H28A H 0.647597 0.209140 0.046499 0.061 Uiso 1 1 calc R . . . .
H28B H 0.717528 0.193348 0.105433 0.061 Uiso 1 1 calc R . . . .
C4 C 0.8899(3) 0.4173(3) 0.6435(3) 0.0571(14) Uani 1 1 d . . . . .
H4 H 0.908992 0.451252 0.684109 0.069 Uiso 1 1 calc R . . . .
C2 C 0.8631(3) 0.3054(3) 0.6134(4) 0.0605(15) Uani 1 1 d . . . . .
H2 H 0.864370 0.263874 0.634115 0.073 Uiso 1 1 calc R . . . .
C3 C 0.8922(3) 0.3554(3) 0.6739(3) 0.0627(15) Uani 1 1 d . . . . .
H3 H 0.913672 0.347383 0.735967 0.075 Uiso 1 1 calc R . . . .
C34 C 0.5882(3) 0.3538(3) 0.1931(4) 0.0769(19) Uani 1 1 d . . . . .
H34A H 0.624897 0.352846 0.193658 0.092 Uiso 1 1 calc R . . . .
H34B H 0.590818 0.389225 0.230866 0.092 Uiso 1 1 calc R . . . .
C33 C 0.5334(3) 0.3604(4) 0.0981(5) 0.081(2) Uani 1 1 d . . . . .
H33A H 0.538689 0.338070 0.054988 0.097 Uiso 1 1 calc R . . . .
H33B H 0.523998 0.405328 0.080494 0.097 Uiso 1 1 calc R . . . .
C32 C 0.4849(3) 0.3288(4) 0.1055(5) 0.084(2) Uani 1 1 d . . . . .
H32A H 0.473527 0.355424 0.138653 0.101 Uiso 1 1 calc R . . . .
H32B H 0.449187 0.318249 0.046360 0.101 Uiso 1 1 calc R . . . .
C31 C 0.5180(4) 0.2712(5) 0.1565(7) 0.133(4) Uani 1 1 d . . . . .
H31A H 0.518391 0.239256 0.116882 0.160 Uiso 1 1 calc R . . . .
H31B H 0.499869 0.252295 0.186018 0.160 Uiso 1 1 calc R . . . .
C35 C 0.9931(5) 0.0169(5) 0.3094(5) 0.108(3) Uani 1 1 d . . . . .
H35A H 0.956387 0.005451 0.305535 0.130 Uiso 1 1 calc R . . . .
H35B H 1.027319 0.011412 0.371571 0.130 Uiso 1 1 calc R . . . .
C36 C 0.9901(7) 0.0786(4) 0.2815(11) 0.170(6) Uani 1 1 d . . . . .
H36A H 1.016237 0.106112 0.333198 0.204 Uiso 1 1 calc R . . . .
H36B H 0.948977 0.094599 0.251050 0.204 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
Lu1 I1 3.0102(9) . ?
Lu1 O1 2.291(3) . ?
Lu1 N2 2.354(4) . ?
Lu1 N4 2.373(4) . ?
Lu1 N1 2.373(4) . ?
Lu1 N5 2.421(3) . ?
Lu1 N3 2.370(3) . ?
Lu1 C20 2.795(4) . ?
Lu1 C7 2.778(5) . ?
F8 C26 1.358(5) . ?
F4 C13 1.361(5) . ?
F3 C9 1.366(5) . ?
F7 C22 1.368(5) . ?
O1 C27 1.467(5) . ?
O1 C30 1.457(5) . ?
F6 C18 1.359(5) . ?
F5 C14 1.354(5) . ?
F2 C5 1.371(6) . ?
F1 C1 1.349(5) . ?
N2 C8 1.402(5) . ?
N2 C7 1.325(5) . ?
N4 C20 1.326(5) . ?
N4 C21 1.404(6) . ?
N1 C6 1.412(5) . ?
N1 C7 1.317(6) . ?
N5 C00Z 1.364(5) . ?
N5 C011 1.339(6) . ?
N3 C20 1.321(6) . ?
N3 C19 1.409(5) . ?
C8 C9 1.400(6) . ?
C8 C13 1.391(6) . ?
C18 C19 1.391(6) . ?
C18 C17 1.387(6) . ?
C20 H20 0.9300 . ?
C9 C10 1.373(6) . ?
C19 C14 1.396(6) . ?
C6 C1 1.378(7) . ?
C6 C5 1.406(6) . ?
C21 C26 1.394(6) . ?
C21 C22 1.392(6) . ?
C7 H7 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.376(7) . ?
C26 C25 1.375(7) . ?
C22 C23 1.361(7) . ?
C13 C12 1.385(6) . ?
C1 C2 1.379(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(6) . ?
C5 C4 1.374(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.519(6) . ?
C14 C15 1.387(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.530(7) . ?
C00Z H00Z 0.9300 . ?
C00Z C01D 1.386(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.385(8) . ?
C16 C17 1.380(8) . ?
C011 H011 0.9300 . ?
C011 C014 1.390(6) . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.400(7) . ?
C014 H014 0.9300 . ?
C014 C017 1.365(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(7) . ?
C25 H25 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01D 1.345(8) . ?
O3 C35 1.414(8) 2_755 ?
O3 C35 1.414(8) . ?
O2 C34 1.420(8) . ?
O2 C31 1.467(10) . ?
C12 H12 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.502(8) . ?
C17 H17 0.9300 . ?
C01D H01D 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.381(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(8) . ?
C3 H3 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.500(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.516(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.462(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.358(12) . ?
C36 C36 1.477(18) 2_755 ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?

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 91.77(8) . . ?
O1 Lu1 N2 88.25(12) . . ?
O1 Lu1 N4 87.06(12) . . ?
O1 Lu1 N1 90.58(12) . . ?
O1 Lu1 N5 178.26(11) . . ?
O1 Lu1 N3 96.59(11) . . ?
O1 Lu1 C20 92.63(11) . . ?
O1 Lu1 C7 91.57(12) . . ?
N2 Lu1 I1 138.34(8) . . ?
N2 Lu1 N4 138.09(12) . . ?
N2 Lu1 N1 56.49(12) . . ?
N2 Lu1 N5 93.39(12) . . ?
N2 Lu1 N3 82.96(13) . . ?
N2 Lu1 C20 110.69(12) . . ?
N2 Lu1 C7 28.41(12) . . ?
N4 Lu1 I1 83.45(8) . . ?
N4 Lu1 N1 165.03(12) . . ?
N4 Lu1 N5 92.11(12) . . ?
N4 Lu1 C20 28.24(12) . . ?
N4 Lu1 C7 166.50(12) . . ?
N1 Lu1 I1 81.86(9) . . ?
N1 Lu1 N5 89.83(12) . . ?
N1 Lu1 C20 166.70(12) . . ?
N1 Lu1 C7 28.24(12) . . ?
N5 Lu1 I1 86.61(8) . . ?
N5 Lu1 C20 87.34(12) . . ?
N5 Lu1 C7 89.59(12) . . ?
N3 Lu1 I1 138.20(10) . . ?
N3 Lu1 N4 56.35(12) . . ?
N3 Lu1 N1 138.62(12) . . ?
N3 Lu1 N5 84.21(12) . . ?
N3 Lu1 C20 28.11(12) . . ?
N3 Lu1 C7 110.58(13) . . ?
C20 Lu1 I1 110.92(9) . . ?
C7 Lu1 I1 110.03(9) . . ?
C7 Lu1 C20 138.65(13) . . ?
C27 O1 Lu1 126.0(2) . . ?
C30 O1 Lu1 123.4(2) . . ?
C30 O1 C27 110.0(3) . . ?
C8 N2 Lu1 144.8(3) . . ?
C7 N2 Lu1 93.9(3) . . ?
C7 N2 C8 120.3(4) . . ?
C20 N4 Lu1 93.9(3) . . ?
C20 N4 C21 119.3(4) . . ?
C21 N4 Lu1 146.0(3) . . ?
C6 N1 Lu1 145.3(3) . . ?
C7 N1 Lu1 93.2(3) . . ?
C7 N1 C6 118.1(4) . . ?
C00Z N5 Lu1 124.4(3) . . ?
C011 N5 Lu1 120.1(3) . . ?
C011 N5 C00Z 115.5(4) . . ?
C20 N3 Lu1 94.1(2) . . ?
C20 N3 C19 118.3(3) . . ?
C19 N3 Lu1 147.5(3) . . ?
C9 C8 N2 124.4(4) . . ?
C13 C8 N2 121.1(4) . . ?
C13 C8 C9 114.3(4) . . ?
F6 C18 C19 117.4(4) . . ?
F6 C18 C17 119.4(4) . . ?
C17 C18 C19 123.2(4) . . ?
Lu1 C20 H20 178.3 . . ?
N4 C20 Lu1 57.9(2) . . ?
N4 C20 H20 122.2 . . ?
N3 C20 Lu1 57.8(2) . . ?
N3 C20 N4 115.6(4) . . ?
N3 C20 H20 122.2 . . ?
F3 C9 C8 117.3(4) . . ?
F3 C9 C10 118.5(4) . . ?
C10 C9 C8 124.2(4) . . ?
C18 C19 N3 124.0(4) . . ?
C18 C19 C14 114.9(4) . . ?
C14 C19 N3 121.0(4) . . ?
C1 C6 N1 123.5(4) . . ?
C1 C6 C5 114.6(4) . . ?
C5 C6 N1 121.9(4) . . ?
C26 C21 N4 121.6(4) . . ?
C22 C21 N4 124.3(4) . . ?
C22 C21 C26 114.1(4) . . ?
Lu1 C7 H7 173.3 . . ?
N2 C7 Lu1 57.7(2) . . ?
N2 C7 H7 122.1 . . ?
N1 C7 Lu1 58.5(2) . . ?
N1 C7 N2 115.7(4) . . ?
N1 C7 H7 122.1 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(4) . . ?
C11 C10 H10 120.5 . . ?
F8 C26 C21 117.0(4) . . ?
F8 C26 C25 118.9(4) . . ?
C25 C26 C21 124.1(4) . . ?
F7 C22 C21 117.1(4) . . ?
C23 C22 F7 118.3(4) . . ?
C23 C22 C21 124.6(4) . . ?
F4 C13 C8 117.6(4) . . ?
F4 C13 C12 118.2(4) . . ?
C12 C13 C8 124.2(4) . . ?
F1 C1 C6 117.5(4) . . ?
F1 C1 C2 118.7(5) . . ?
C2 C1 C6 123.7(5) . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(4) . . ?
C24 C23 H23 120.6 . . ?
F2 C5 C6 117.7(4) . . ?
F2 C5 C4 118.2(4) . . ?
C4 C5 C6 124.1(5) . . ?
O1 C27 H27A 110.9 . . ?
O1 C27 H27B 110.9 . . ?
O1 C27 C28 104.4(3) . . ?
H27A C27 H27B 108.9 . . ?
C28 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
F5 C14 C19 117.4(4) . . ?
F5 C14 C15 118.5(4) . . ?
C15 C14 C19 124.1(4) . . ?
O1 C30 H30A 110.6 . . ?
O1 C30 H30B 110.6 . . ?
O1 C30 C29 105.6(3) . . ?
H30A C30 H30B 108.8 . . ?
C29 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
N5 C00Z H00Z 118.8 . . ?
N5 C00Z C01D 122.3(5) . . ?
C01D C00Z H00Z 118.8 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.8(4) . . ?
N5 C011 H011 118.2 . . ?
N5 C011 C014 123.6(4) . . ?
C014 C011 H011 118.2 . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.9(5) . . ?
C16 C15 H15 121.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C011 C014 H014 120.2 . . ?
C017 C014 C011 119.7(5) . . ?
C017 C014 H014 120.2 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C014 C017 H017 121.1 . . ?
C01D C017 C014 117.9(5) . . ?
C01D C017 H017 121.1 . . ?
C35 O3 C35 110.9(9) 2_755 . ?
C34 O2 C31 108.7(5) . . ?
C13 C12 C11 118.0(4) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C30 C29 H29A 111.0 . . ?
C30 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
C28 C29 C30 103.8(4) . . ?
C28 C29 H29A 111.0 . . ?
C28 C29 H29B 111.0 . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C00Z C01D H01D 119.6 . . ?
C017 C01D C00Z 120.9(5) . . ?
C017 C01D H01D 119.6 . . ?
C27 C28 H28A 111.0 . . ?
C27 C28 H28B 111.0 . . ?
C29 C28 C27 103.6(4) . . ?
C29 C28 H28A 111.0 . . ?
C29 C28 H28B 111.0 . . ?
H28A C28 H28B 109.0 . . ?
C5 C4 H4 121.0 . . ?
C5 C4 C3 117.9(5) . . ?
C3 C4 H4 121.0 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3 119.6 . . ?
O2 C34 H34A 110.9 . . ?
O2 C34 H34B 110.9 . . ?
O2 C34 C33 104.1(5) . . ?
H34A C34 H34B 108.9 . . ?
C33 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
C34 C33 H33A 111.4 . . ?
C34 C33 H33B 111.4 . . ?
C34 C33 C32 101.9(6) . . ?
H33A C33 H33B 109.3 . . ?
C32 C33 H33A 111.4 . . ?
C32 C33 H33B 111.4 . . ?
C33 C32 H32A 111.9 . . ?
C33 C32 H32B 111.9 . . ?
H32A C32 H32B 109.6 . . ?
C31 C32 C33 99.2(6) . . ?
C31 C32 H32A 111.9 . . ?
C31 C32 H32B 111.9 . . ?
O2 C31 H31A 110.9 . . ?
O2 C31 H31B 110.9 . . ?
C32 C31 O2 104.4(7) . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
O3 C35 H35A 110.6 . . ?
O3 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 O3 105.6(7) . . ?
C36 C35 H35A 110.6 . . ?
C36 C35 H35B 110.6 . . ?
C35 C36 C36 107.6(5) . 2_755 ?
C35 C36 H36A 110.2 . . ?
C35 C36 H36B 110.2 . . ?
C36 C36 H36A 110.2 2_755 . ?
C36 C36 H36B 110.2 2_755 . ?
H36A C36 H36B 108.5 . . ?

_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_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2024729'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-10-04
_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         '2(C35 H27 Er F8 I N5 O), 3(C4 H8 O)'
_chemical_formula_sum            'C82 H78 Er2 F16 I2 N10 O5'
_chemical_formula_weight         2175.86
_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                   26.488(5)
_cell_length_b                   20.872(4)
_cell_length_c                   17.977(4)
_cell_angle_alpha                90
_cell_angle_beta                 124.22(3)
_cell_angle_gamma                90
_cell_volume                     8218(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7587
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    2.874
_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            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.944
_exptl_transmission_factor_min   0.871
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50296
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.032
_diffrn_reflns_theta_min         1.348
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.936
_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                6681
_reflns_number_total             7587
_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    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         5.413
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7587
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      1.095
_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)+(0.1677P)²+15.8784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2280
_refine_ls_wR_factor_ref         0.2335
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C40-C41
 1.5 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C28(H28A,H28B), C38(H38A,
 H38B), C37(H37A,H37B), C39(H39A,H39B), C36(H36A,H36B), C41(H41A,H41B),
 C40(H40A,H40B)
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C4(H4), C32(H32), C20(H20), C34(H34), C33(H33), C10(H10), C35(H35),
 C11(H11), C3(H3), C23(H23), C2(H2), C17(H17), C16(H16), C24(H24), C12(H12),
 C25(H25), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.30836(2) 0.61312(2) 0.26877(2) 0.0538(2) Uani 1 1 d . . . . .
I1 I 0.40898(2) 0.70732(2) 0.39130(3) 0.0638(2) Uani 1 1 d . . . . .
F2 F 0.4292(2) 0.5885(2) 0.1562(3) 0.0680(11) Uani 1 1 d . . . . .
F5 F 0.2409(2) 0.4279(2) 0.3455(3) 0.0726(12) Uani 1 1 d . . . . .
F4 F 0.2898(2) 0.4317(2) 0.1977(3) 0.0700(12) Uani 1 1 d . . . . .
F1 F 0.3187(3) 0.7708(2) 0.1392(4) 0.0760(13) Uani 1 1 d . . . . .
F7 F 0.3539(2) 0.5105(2) 0.5209(3) 0.0729(12) Uani 1 1 d . . . . .
F6 F 0.1380(2) 0.5657(2) 0.0951(3) 0.0715(12) Uani 1 1 d . . . . .
F3 F 0.1799(2) 0.5709(2) -0.0491(3) 0.0726(12) Uani 1 1 d . . . . .
O1 O 0.2358(3) 0.6938(3) 0.2034(4) 0.0646(13) Uani 1 1 d . . . . .
F8 F 0.3020(3) 0.7289(2) 0.4623(3) 0.0849(15) Uani 1 1 d . . . . .
N1 N 0.3329(3) 0.6402(3) 0.1628(4) 0.0578(14) Uani 1 1 d . . . . .
N4 N 0.2973(3) 0.6081(3) 0.3923(5) 0.0598(16) Uani 1 1 d . . . . .
N2 N 0.2738(3) 0.5545(3) 0.1337(4) 0.0576(14) Uani 1 1 d . . . . .
N3 N 0.2338(3) 0.5487(3) 0.2692(5) 0.0596(14) Uani 1 1 d . . . . .
N5 N 0.3884(3) 0.5291(3) 0.3415(4) 0.0591(15) Uani 1 1 d . . . . .
C6 C 0.3713(3) 0.6780(4) 0.1475(5) 0.0548(16) Uani 1 1 d . . . . .
C8 C 0.2381(3) 0.5035(4) 0.0755(5) 0.0592(17) Uani 1 1 d . . . . .
C31 C 0.4380(4) 0.5349(3) 0.3401(5) 0.0581(17) Uani 1 1 d . . . . .
H31 H 0.441732 0.572120 0.313149 0.070 Uiso 1 1 calc R . . . .
C4 C 0.4569(3) 0.6894(4) 0.1328(5) 0.0623(18) Uani 1 1 d . . . . .
H4 H 0.488298 0.669457 0.130810 0.075 Uiso 1 1 calc R . . . .
C5 C 0.4192(3) 0.6533(4) 0.1452(5) 0.0610(18) Uani 1 1 d . . . . .
C32 C 0.4848(4) 0.4896(4) 0.3758(5) 0.0637(19) Uani 1 1 d . . . . .
H32 H 0.519245 0.495571 0.372902 0.076 Uiso 1 1 calc R . . . .
C20 C 0.2546(4) 0.5630(4) 0.3548(6) 0.0628(18) Uani 1 1 d . . . . .
H20 H 0.239768 0.542423 0.386080 0.075 Uiso 1 1 calc R . . . .
C7 C 0.3031(3) 0.5905(4) 0.1097(6) 0.0585(17) Uani 1 1 d . . . . .
C34 C 0.4296(4) 0.4286(4) 0.4176(5) 0.0602(18) Uani 1 1 d . . . . .
H34 H 0.425367 0.391828 0.444826 0.072 Uiso 1 1 calc R . . . .
C33 C 0.4792(4) 0.4356(4) 0.4157(5) 0.066(2) Uani 1 1 d . . . . .
H33 H 0.510251 0.403794 0.441495 0.079 Uiso 1 1 calc R . . . .
C14 C 0.1420(4) 0.5089(4) 0.1353(6) 0.0626(18) Uani 1 1 d . . . . .
C1 C 0.3652(4) 0.7430(4) 0.1387(5) 0.0624(18) Uani 1 1 d . . . . .
C9 C 0.2461(4) 0.4409(4) 0.1094(6) 0.0635(18) Uani 1 1 d . . . . .
C22 C 0.3561(4) 0.5709(4) 0.5509(6) 0.0633(18) Uani 1 1 d . . . . .
C13 C 0.1916(4) 0.5118(4) -0.0138(6) 0.0642(19) Uani 1 1 d . . . . .
C10 C 0.2127(5) 0.3886(4) 0.0577(7) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.220603 0.346861 0.082889 0.087 Uiso 1 1 calc R . . . .
C35 C 0.3840(3) 0.4758(4) 0.3793(5) 0.0592(17) Uani 1 1 d . . . . .
H35 H 0.348817 0.469835 0.380202 0.071 Uiso 1 1 calc R . . . .
C18 C 0.1935(4) 0.4401(4) 0.2606(6) 0.0639(18) Uani 1 1 d . . . . .
C19 C 0.1900(4) 0.5000(5) 0.2238(5) 0.063(2) Uani 1 1 d . . . . .
C21 C 0.3261(4) 0.6200(4) 0.4855(6) 0.0633(19) Uani 1 1 d . . . . .
C11 C 0.1665(4) 0.3997(5) -0.0339(7) 0.074(2) Uani 1 1 d . . . . .
H11 H 0.142906 0.364593 -0.071000 0.089 Uiso 1 1 calc R . . . .
C3 C 0.4491(4) 0.7557(4) 0.1232(6) 0.068(2) Uani 1 1 d . . . . .
H3 H 0.474811 0.781585 0.114305 0.082 Uiso 1 1 calc R . . . .
C23 C 0.3866(4) 0.5813(5) 0.6415(6) 0.076(2) Uani 1 1 d . . . . .
H23 H 0.405790 0.546925 0.682948 0.091 Uiso 1 1 calc R . . . .
C2 C 0.4019(4) 0.7829(4) 0.1270(6) 0.070(2) Uani 1 1 d . . . . .
H2 H 0.395452 0.827901 0.121666 0.084 Uiso 1 1 calc R . . . .
C17 C 0.1508(5) 0.3916(4) 0.2126(7) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.154022 0.351693 0.240506 0.088 Uiso 1 1 calc R . . . .
C26 C 0.3298(4) 0.6804(4) 0.5206(6) 0.069(2) Uani 1 1 d . . . . .
C16 C 0.1046(5) 0.4021(5) 0.1258(8) 0.081(3) Uani 1 1 d . . . . .
H16 H 0.076249 0.368758 0.092423 0.097 Uiso 1 1 calc R . . . .
C24 C 0.3888(5) 0.6428(5) 0.6714(6) 0.079(2) Uani 1 1 d . . . . .
H24 H 0.410280 0.650723 0.734195 0.095 Uiso 1 1 calc R . . . .
C12 C 0.1549(4) 0.4603(5) -0.0706(6) 0.075(2) Uani 1 1 d . . . . .
H12 H 0.123342 0.467505 -0.132080 0.090 Uiso 1 1 calc R . . . .
C27 C 0.2304(4) 0.7457(5) 0.2544(6) 0.075(2) Uani 1 1 d . . . . .
H27A H 0.269764 0.768636 0.292405 0.091 Uiso 1 1 calc R . . . .
H27B H 0.218483 0.728184 0.293527 0.091 Uiso 1 1 calc R . . . .
C25 C 0.3601(5) 0.6934(5) 0.6111(7) 0.083(3) Uani 1 1 d . . . . .
H25 H 0.361476 0.735641 0.631833 0.100 Uiso 1 1 calc R . . . .
C15 C 0.0977(4) 0.4620(5) 0.0834(7) 0.077(2) Uani 1 1 d . . . . .
H15 H 0.064662 0.469937 0.023030 0.092 Uiso 1 1 calc R . . . .
O3 O 0.500000 1.0202(6) 0.250000 0.131(5) Uani 1 2 d S T P . .
C29 C 0.1843(5) 0.7806(4) 0.1022(6) 0.077(2) Uani 1 1 d . . . . .
H29A H 0.144852 0.791204 0.045540 0.093 Uiso 1 1 calc R . . . .
H29B H 0.217206 0.806333 0.106489 0.093 Uiso 1 1 calc R . . . .
C30 C 0.1978(4) 0.7094(4) 0.1092(6) 0.067(2) Uani 1 1 d . . . . .
H30A H 0.159391 0.684492 0.079169 0.081 Uiso 1 1 calc R . . . .
H30B H 0.219220 0.699200 0.079867 0.081 Uiso 1 1 calc R . . . .
C28 C 0.1816(5) 0.7904(5) 0.1846(7) 0.084(3) Uani 1 1 d . . . . .
H28A H 0.190702 0.835449 0.205466 0.101 Uiso 1 1 calc R . . . .
H28B H 0.140948 0.778809 0.170805 0.101 Uiso 1 1 calc R . . . .
O2 O 0.4196(5) 0.7925(6) 0.7724(7) 0.145(5) Uani 1 1 d . . . . .
C38 C 0.4667(7) 0.8588(8) 0.8967(10) 0.122(5) Uani 1 1 d . . . . .
H38A H 0.475913 0.904577 0.913599 0.146 Uiso 1 1 calc R . . . .
H38B H 0.461599 0.836520 0.940722 0.146 Uiso 1 1 calc R . . . .
C37 C 0.5138(6) 0.8287(9) 0.8904(9) 0.126(5) Uani 1 1 d . . . . .
H37A H 0.550318 0.817700 0.950539 0.151 Uiso 1 1 calc R . . . .
H37B H 0.525955 0.856202 0.858207 0.151 Uiso 1 1 calc R . . . .
C39 C 0.4104(7) 0.8511(7) 0.8011(8) 0.121(5) Uani 1 1 d . . . . .
H39A H 0.372712 0.849928 0.800328 0.145 Uiso 1 1 calc R . . . .
H39B H 0.407230 0.886592 0.762201 0.145 Uiso 1 1 calc R . . . .
C36 C 0.4810(6) 0.7705(10) 0.8379(12) 0.143(7) Uani 1 1 d . . . . .
H36A H 0.499939 0.752939 0.807862 0.172 Uiso 1 1 calc R . . . .
H36B H 0.481272 0.737046 0.877101 0.172 Uiso 1 1 calc R . . . .
C41 C 0.4855(13) 0.9181(8) 0.271(2) 0.253(18) Uani 1 1 d D . . . .
H41A H 0.502866 0.884707 0.318735 0.303 Uiso 1 1 calc R . . . .
H41B H 0.441384 0.909545 0.228248 0.303 Uiso 1 1 calc R . . . .
C40 C 0.4951(9) 0.9825(9) 0.3118(10) 0.142(7) Uani 1 1 d D . . . .
H40A H 0.460030 0.995975 0.313679 0.171 Uiso 1 1 calc R . . . .
H40B H 0.532979 0.984352 0.373170 0.171 Uiso 1 1 calc R . . . .
H7 H 0.303(4) 0.585(5) 0.057(7) 0.07(3) 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
Er1 I1 3.0360(11) . ?
Er1 O1 2.318(5) . ?
Er1 N1 2.400(7) . ?
Er1 N4 2.400(8) . ?
Er1 N2 2.394(6) . ?
Er1 N3 2.393(7) . ?
Er1 N5 2.483(6) . ?
Er1 C7 2.823(9) . ?
F2 C5 1.370(9) . ?
F5 C18 1.346(10) . ?
F4 C9 1.353(9) . ?
F1 C1 1.368(10) . ?
F7 C22 1.360(10) . ?
F6 C14 1.361(10) . ?
F3 C13 1.343(10) . ?
O1 C27 1.477(10) . ?
O1 C30 1.439(10) . ?
F8 C26 1.340(10) . ?
N1 C6 1.431(10) . ?
N1 C7 1.327(10) . ?
N4 C20 1.328(11) . ?
N4 C21 1.419(11) . ?
N2 C8 1.417(10) . ?
N2 C7 1.316(11) . ?
N3 C20 1.345(11) . ?
N3 C19 1.407(11) . ?
N5 C31 1.333(11) . ?
N5 C35 1.343(10) . ?
C6 C5 1.391(12) . ?
C6 C1 1.366(12) . ?
C8 C9 1.406(12) . ?
C8 C13 1.378(12) . ?
C31 C32 1.394(11) . ?
C4 C5 1.366(12) . ?
C4 C3 1.394(12) . ?
C32 C33 1.390(13) . ?
C34 C33 1.341(13) . ?
C34 C35 1.402(11) . ?
C14 C19 1.380(12) . ?
C14 C15 1.406(12) . ?
C1 C2 1.383(13) . ?
C9 C10 1.383(12) . ?
C22 C21 1.419(11) . ?
C22 C23 1.368(13) . ?
C13 C12 1.423(12) . ?
C10 C11 1.413(15) . ?
C18 C19 1.394(12) . ?
C18 C17 1.398(12) . ?
C21 C26 1.387(13) . ?
C11 C12 1.380(15) . ?
C3 C2 1.410(14) . ?
C23 C24 1.379(16) . ?
C17 C16 1.354(16) . ?
C26 C25 1.377(13) . ?
C16 C15 1.420(15) . ?
C24 C25 1.394(15) . ?
C27 C28 1.514(13) . ?
O3 C40 1.425(17) . ?
O3 C40 1.425(17) 2_655 ?
C29 C30 1.516(12) . ?
C29 C28 1.536(15) . ?
O2 C39 1.401(17) . ?
O2 C36 1.446(18) . ?
C38 C37 1.46(2) . ?
C38 C39 1.524(17) . ?
C37 C36 1.48(2) . ?
C41 C41 1.36(4) 2_655 ?
C41 C40 1.480(10) . ?

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 92.09(15) . . ?
O1 Er1 N1 86.8(2) . . ?
O1 Er1 N4 90.2(2) . . ?
O1 Er1 N2 97.0(2) . . ?
O1 Er1 N3 87.7(2) . . ?
O1 Er1 N5 178.3(2) . . ?
O1 Er1 C7 93.1(2) . . ?
N1 Er1 I1 84.53(15) . . ?
N1 Er1 N5 93.0(2) . . ?
N1 Er1 C7 28.0(2) . . ?
N4 Er1 I1 82.58(17) . . ?
N4 Er1 N1 166.6(2) . . ?
N4 Er1 N5 89.7(2) . . ?
N4 Er1 C7 165.4(2) . . ?
N2 Er1 I1 138.25(17) . . ?
N2 Er1 N1 55.6(2) . . ?
N2 Er1 N4 137.7(2) . . ?
N2 Er1 N5 84.2(2) . . ?
N2 Er1 C7 27.7(2) . . ?
N3 Er1 I1 138.67(16) . . ?
N3 Er1 N1 136.6(2) . . ?
N3 Er1 N4 56.1(2) . . ?
N3 Er1 N2 82.5(2) . . ?
N3 Er1 N5 93.7(2) . . ?
N3 Er1 C7 109.8(2) . . ?
N5 Er1 I1 86.22(14) . . ?
N5 Er1 C7 87.5(2) . . ?
C7 Er1 I1 111.48(17) . . ?
C27 O1 Er1 124.1(5) . . ?
C30 O1 Er1 126.4(5) . . ?
C30 O1 C27 108.5(6) . . ?
C6 N1 Er1 145.2(5) . . ?
C7 N1 Er1 94.0(5) . . ?
C7 N1 C6 119.5(7) . . ?
C20 N4 Er1 94.2(5) . . ?
C20 N4 C21 117.6(7) . . ?
C21 N4 Er1 145.2(6) . . ?
C8 N2 Er1 148.0(6) . . ?
C7 N2 Er1 94.6(5) . . ?
C7 N2 C8 117.3(7) . . ?
C20 N3 Er1 94.1(5) . . ?
C20 N3 C19 119.8(7) . . ?
C19 N3 Er1 144.8(5) . . ?
C31 N5 Er1 119.0(5) . . ?
C31 N5 C35 116.8(6) . . ?
C35 N5 Er1 124.0(5) . . ?
C5 C6 N1 124.1(7) . . ?
C1 C6 N1 121.3(7) . . ?
C1 C6 C5 114.5(7) . . ?
C9 C8 N2 120.2(7) . . ?
C13 C8 N2 123.6(7) . . ?
C13 C8 C9 116.1(7) . . ?
N5 C31 C32 124.1(7) . . ?
C5 C4 C3 119.9(8) . . ?
F2 C5 C6 117.9(7) . . ?
C4 C5 F2 117.9(7) . . ?
C4 C5 C6 124.2(8) . . ?
C33 C32 C31 117.5(9) . . ?
N4 C20 N3 115.0(8) . . ?
N1 C7 Er1 58.0(5) . . ?
N2 C7 Er1 57.7(4) . . ?
N2 C7 N1 115.6(8) . . ?
C33 C34 C35 119.8(7) . . ?
C34 C33 C32 119.5(8) . . ?
F6 C14 C19 118.4(7) . . ?
F6 C14 C15 117.8(8) . . ?
C19 C14 C15 123.7(8) . . ?
F1 C1 C2 117.3(7) . . ?
C6 C1 F1 118.0(7) . . ?
C6 C1 C2 124.7(8) . . ?
F4 C9 C8 117.5(7) . . ?
F4 C9 C10 118.5(8) . . ?
C10 C9 C8 123.9(8) . . ?
F7 C22 C21 117.5(7) . . ?
F7 C22 C23 119.0(8) . . ?
C23 C22 C21 123.6(9) . . ?
F3 C13 C8 118.9(7) . . ?
F3 C13 C12 118.1(8) . . ?
C8 C13 C12 123.0(8) . . ?
C9 C10 C11 117.5(8) . . ?
N5 C35 C34 122.3(8) . . ?
F5 C18 C19 118.6(7) . . ?
F5 C18 C17 118.6(7) . . ?
C19 C18 C17 122.8(8) . . ?
C14 C19 N3 119.7(8) . . ?
C14 C19 C18 116.1(8) . . ?
C18 C19 N3 124.1(8) . . ?
C22 C21 N4 122.1(8) . . ?
C26 C21 N4 123.3(7) . . ?
C26 C21 C22 114.6(8) . . ?
C12 C11 C10 121.4(8) . . ?
C4 C3 C2 117.7(8) . . ?
C22 C23 C24 118.6(9) . . ?
C1 C2 C3 118.9(8) . . ?
C16 C17 C18 119.1(9) . . ?
F8 C26 C21 117.6(8) . . ?
F8 C26 C25 118.3(8) . . ?
C25 C26 C21 124.1(8) . . ?
C17 C16 C15 121.5(9) . . ?
C23 C24 C25 121.1(9) . . ?
C11 C12 C13 118.0(9) . . ?
O1 C27 C28 105.9(7) . . ?
C26 C25 C24 118.1(9) . . ?
C14 C15 C16 116.6(9) . . ?
C40 O3 C40 112.9(18) . 2_655 ?
C30 C29 C28 100.8(8) . . ?
O1 C30 C29 107.2(7) . . ?
C27 C28 C29 103.6(8) . . ?
C39 O2 C36 109.0(10) . . ?
C37 C38 C39 101.8(13) . . ?
C38 C37 C36 100.6(12) . . ?
O2 C39 C38 104.2(11) . . ?
O2 C36 C37 104.3(14) . . ?
C41 C41 C40 106.3(14) 2_655 . ?
O3 C40 C41 100.7(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_1                   
;
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_PLAT094_1                   
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       6.83 Report
RESPONSE: the crystal suffers from disordered
;
# 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_gzf190801
_database_code_depnum_ccdc_archive 'CCDC 2024721'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2019-08-09
_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         'C58 H86 F N4 Nd O2'
_chemical_formula_sum            'C58 H86 F N4 Nd O2'
_chemical_formula_weight         1034.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         NdCHNFO
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/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                   10.5982(2)
_cell_length_b                   22.8059(4)
_cell_length_c                   22.1814(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.019(2)
_cell_angle_gamma                90
_cell_volume                     5340.72(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30014
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      30.9270
_cell_measurement_theta_min      3.3750
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61941
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.807
_diffrn_reflns_theta_min         3.352
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  77.00   0.50   18.00    --    4.17  53.00  53.00  174
  2  ω    -18.00  66.00   0.50   18.00    --   -5.03  57.00 120.00  168
  3  ω    -26.00  12.00   0.50   18.00    --   -5.03 -77.00  30.00   76
  4  ω    -53.00 -27.00   0.50   18.00    --   -5.03 -77.00  30.00   52
  5  ω    -63.00  18.00   0.50   18.00    --    4.17 -53.00 -91.00  162
  6  ω    -18.00   7.00   0.50   18.00    --   -5.03 -99.00 -90.00   50
;
_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      -0.0291215000
_diffrn_orient_matrix_UB_12      -0.0189860000
_diffrn_orient_matrix_UB_13      0.0199961000
_diffrn_orient_matrix_UB_21      0.0482064000
_diffrn_orient_matrix_UB_22      0.0065841000
_diffrn_orient_matrix_UB_23      0.0232357000
_diffrn_orient_matrix_UB_31      -0.0366224000
_diffrn_orient_matrix_UB_32      0.0237292000
_diffrn_orient_matrix_UB_33      0.0095510000
_diffrn_oxdiff_digest_frames     
;
015c655489d3d5e37606cd6b0b89437c1f00025337d
;
_diffrn_oxdiff_digest_hkl        
;
019daabf7cdc536293dc9757cdccc80ea972c1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11146
_reflns_number_total             13754
_reflns_odcompleteness_completeness 99.71
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.433
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         13754
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.033
_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)+(0.0331P)²+6.8153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0830
_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. Rigid bond restraints
 C56, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57A, C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C56 \\sim C55: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001
C57A \\sim C57: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001
4. Others
 Fixed Sof: H56A(0.75) H56B(0.75) H56C(0.25) H56D(0.25) C58(0.75) H58A(0.75)
 H58B(0.75) C58A(0.25) H58C(0.25) H58D(0.25) C57(0.75) H57A(0.75) H57B(0.75)
 C57A(0.25) H57C(0.25) H57D(0.25)
5.a Ternary CH refined with riding coordinates:
 C28(H28), C41(H41), C23(H23), C35(H35), C3(H3), C16(H16), C48(H48), C10(H10)
5.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C54(H54A,H54B), C52(H52A,H52B), C55(H55A,H55B), C53(H53A,
 H53B), C56(H56A,H56B), C56(H56C,H56D), C58(H58A,H58B), C58A(H58C,H58D),
 C57(H57A,H57B), C57A(H57C,H57D)
5.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C13(H13), C19(H19), C5(H5), C7(H7), C30(H30), C6(H6), C21(H21),
 C32(H32), C20(H20), C46(H46), C45(H45), C44(H44), C31(H31)
5.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C25(H25A,H25B,H25C), C37(H37A,
 H37B,H37C), C50(H50A,H50B,H50C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C),
 C2(H2A,H2B,H2C), C49(H49A,H49B,H49C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
  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 0.42917(2) 0.41877(2) 0.24702(2) 0.01544(4) Uani 1 1 d . . . . .
F1 F 0.62937(17) 0.43855(7) 0.25364(7) 0.0326(4) Uani 1 1 d . . . . .
O1 O 0.19691(17) 0.38460(8) 0.24412(8) 0.0265(4) Uani 1 1 d . . . . .
O2 O 0.5267(2) 0.32129(8) 0.28405(9) 0.0319(4) Uani 1 1 d . . . . .
N3 N 0.34650(18) 0.50625(8) 0.30368(8) 0.0157(4) Uani 1 1 d . . . . .
N4 N 0.40437(18) 0.42405(8) 0.35927(9) 0.0170(4) Uani 1 1 d . . . . .
N2 N 0.39731(18) 0.47087(8) 0.14844(9) 0.0168(4) Uani 1 1 d . . . . .
N1 N 0.39573(18) 0.37015(8) 0.14170(9) 0.0172(4) Uani 1 1 d . . . . .
C38 C 0.3720(2) 0.48002(10) 0.35669(10) 0.0165(4) Uani 1 1 d . . . . .
H38 H 0.367157 0.501134 0.392280 0.020 Uiso 1 1 calc R . . . .
C14 C 0.4219(2) 0.52516(10) 0.11934(10) 0.0183(5) Uani 1 1 d . . . . .
C34 C 0.3081(2) 0.56626(10) 0.30626(10) 0.0164(4) Uani 1 1 d . . . . .
C13 C 0.4005(2) 0.42241(10) 0.11562(10) 0.0169(4) Uani 1 1 d . . . . .
H13 H 0.406227 0.425031 0.074104 0.020 Uiso 1 1 calc R . . . .
C15 C 0.3249(2) 0.56761(10) 0.11341(11) 0.0208(5) Uani 1 1 d . . . . .
C8 C 0.2744(2) 0.30852(10) 0.06561(11) 0.0223(5) Uani 1 1 d . . . . .
C28 C 0.5155(2) 0.59607(11) 0.26343(11) 0.0221(5) Uani 1 1 d . . . . .
H28 H 0.504914 0.559927 0.239626 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3873(2) 0.32068(10) 0.10207(10) 0.0184(5) Uani 1 1 d . . . . .
C51 C 0.1519(3) 0.32499(12) 0.24436(14) 0.0322(6) Uani 1 1 d . . . . .
H51A H 0.196696 0.303066 0.277034 0.039 Uiso 1 1 calc R . . . .
H51B H 0.165043 0.305857 0.206361 0.039 Uiso 1 1 calc R . . . .
C33 C 0.1914(2) 0.58166(10) 0.32777(11) 0.0191(4) Uani 1 1 d . . . . .
C29 C 0.3888(2) 0.61074(10) 0.28655(10) 0.0186(5) Uani 1 1 d . . . . .
C41 C 0.6583(2) 0.45053(11) 0.41964(11) 0.0217(5) Uani 1 1 d . . . . .
H41 H 0.628328 0.457679 0.377215 0.026 Uiso 1 1 calc R . . . .
C22 C 0.5414(2) 0.53726(10) 0.09894(11) 0.0214(5) Uani 1 1 d . . . . .
C39 C 0.4423(2) 0.39914(10) 0.41733(10) 0.0183(5) Uani 1 1 d . . . . .
C23 C 0.6540(2) 0.49566(11) 0.10940(11) 0.0233(5) Uani 1 1 d . . . . .
H23 H 0.624241 0.460079 0.128488 0.028 Uiso 1 1 calc R . . . .
C54 C 0.0873(3) 0.42135(12) 0.22919(14) 0.0303(6) Uani 1 1 d . . . . .
H54A H 0.065227 0.422078 0.185821 0.036 Uiso 1 1 calc R . . . .
H54B H 0.103073 0.461160 0.243296 0.036 Uiso 1 1 calc R . . . .
C35 C 0.0934(2) 0.53749(11) 0.34535(11) 0.0207(5) Uani 1 1 d . . . . .
H35 H 0.126241 0.497968 0.339259 0.025 Uiso 1 1 calc R . . . .
C19 C 0.3463(3) 0.61975(11) 0.08328(12) 0.0257(5) Uani 1 1 d . . . . .
H19 H 0.282041 0.647538 0.078245 0.031 Uiso 1 1 calc R . . . .
C47 C 0.3589(2) 0.36037(10) 0.44379(11) 0.0222(5) Uani 1 1 d . . . . .
C3 C 0.6146(2) 0.29444(11) 0.13861(12) 0.0266(5) Uani 1 1 d . . . . .
H3 H 0.594004 0.317164 0.173940 0.032 Uiso 1 1 calc R . . . .
C4 C 0.4918(2) 0.28225(10) 0.10028(11) 0.0204(5) Uani 1 1 d . . . . .
C16 C 0.1979(2) 0.55522(11) 0.13794(12) 0.0240(5) Uani 1 1 d . . . . .
H16 H 0.214314 0.532029 0.174993 0.029 Uiso 1 1 calc R . . . .
C5 C 0.4838(2) 0.23531(11) 0.06024(12) 0.0242(5) Uani 1 1 d . . . . .
H5 H 0.553097 0.210522 0.058622 0.029 Uiso 1 1 calc R . . . .
C7 C 0.2713(3) 0.26073(11) 0.02622(12) 0.0278(6) Uani 1 1 d . . . . .
H7 H 0.197529 0.252948 0.001670 0.033 Uiso 1 1 calc R . . . .
C30 C 0.3529(3) 0.66908(11) 0.29233(12) 0.0256(5) Uani 1 1 d . . . . .
H30 H 0.405085 0.698560 0.279619 0.031 Uiso 1 1 calc R . . . .
C42 C 0.7900(2) 0.42265(12) 0.42134(12) 0.0265(5) Uani 1 1 d . . . . .
H42A H 0.828895 0.423220 0.462081 0.040 Uiso 1 1 calc GR . . . .
H42B H 0.841290 0.444403 0.395623 0.040 Uiso 1 1 calc GR . . . .
H42C H 0.782318 0.382856 0.407397 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.3754(3) 0.22466(11) 0.02285(12) 0.0286(6) Uani 1 1 d . . . . .
H6 H 0.372239 0.193553 -0.004347 0.034 Uiso 1 1 calc R . . . .
C40 C 0.5631(2) 0.41106(10) 0.44687(11) 0.0211(5) Uani 1 1 d . . . . .
C21 C 0.5582(3) 0.59049(11) 0.06917(12) 0.0262(5) Uani 1 1 d . . . . .
H21 H 0.636201 0.598662 0.054854 0.031 Uiso 1 1 calc R . . . .
C17 C 0.1148(3) 0.51806(12) 0.09252(13) 0.0301(6) Uani 1 1 d . . . . .
H17A H 0.100963 0.538848 0.054888 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.034857 0.510533 0.108316 0.045 Uiso 1 1 calc GR . . . .
H17C H 0.156505 0.481546 0.085936 0.045 Uiso 1 1 calc GR . . . .
C26 C 0.6137(3) 0.58424(13) 0.31654(14) 0.0327(6) Uani 1 1 d . . . . .
H26A H 0.628320 0.619480 0.339775 0.049 Uiso 1 1 calc GR . . . .
H26B H 0.691545 0.571683 0.301500 0.049 Uiso 1 1 calc GR . . . .
H26C H 0.583103 0.554113 0.341739 0.049 Uiso 1 1 calc GR . . . .
C32 C 0.1614(2) 0.64098(11) 0.33291(12) 0.0255(5) Uani 1 1 d . . . . .
H32 H 0.085117 0.651329 0.347833 0.031 Uiso 1 1 calc R . . . .
C27 C 0.5647(3) 0.64355(12) 0.22264(13) 0.0291(6) Uani 1 1 d . . . . .
H27A H 0.500359 0.652927 0.190938 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.638753 0.629430 0.205229 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.585890 0.678039 0.246196 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.4620(3) 0.63097(11) 0.06059(12) 0.0283(6) Uani 1 1 d . . . . .
H20 H 0.474353 0.665600 0.039762 0.034 Uiso 1 1 calc R . . . .
C48 C 0.2295(3) 0.34620(11) 0.41282(12) 0.0269(5) Uani 1 1 d . . . . .
H48 H 0.229123 0.358156 0.370371 0.032 Uiso 1 1 calc R . . . .
C36 C 0.0680(3) 0.54382(13) 0.41202(12) 0.0304(6) Uani 1 1 d . . . . .
H36A H 0.145362 0.537908 0.437136 0.046 Uiso 1 1 calc GR . . . .
H36B H 0.006702 0.515128 0.421812 0.046 Uiso 1 1 calc GR . . . .
H36C H 0.035899 0.582403 0.418863 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.1538(2) 0.34411(11) 0.06924(13) 0.0278(6) Uani 1 1 d . . . . .
H10 H 0.168293 0.372035 0.102708 0.033 Uiso 1 1 calc R . . . .
C46 C 0.3965(3) 0.33643(12) 0.50049(12) 0.0291(6) Uani 1 1 d . . . . .
H46 H 0.341877 0.311235 0.518456 0.035 Uiso 1 1 calc R . . . .
C43 C 0.6675(3) 0.50985(11) 0.45247(12) 0.0294(6) Uani 1 1 d . . . . .
H43A H 0.692191 0.503657 0.494665 0.044 Uiso 1 1 calc GR . . . .
H43B H 0.586586 0.529048 0.447978 0.044 Uiso 1 1 calc GR . . . .
H43C H 0.729421 0.533942 0.435299 0.044 Uiso 1 1 calc GR . . . .
C25 C 0.7587(3) 0.52262(13) 0.15280(14) 0.0334(6) Uani 1 1 d . . . . .
H25A H 0.788576 0.558062 0.135526 0.050 Uiso 1 1 calc GR . . . .
H25B H 0.827465 0.495331 0.159343 0.050 Uiso 1 1 calc GR . . . .
H25C H 0.725544 0.531371 0.190700 0.050 Uiso 1 1 calc GR . . . .
C37 C -0.0306(2) 0.54458(12) 0.30513(13) 0.0282(6) Uani 1 1 d . . . . .
H37A H -0.067046 0.582179 0.312438 0.042 Uiso 1 1 calc GR . . . .
H37B H -0.088670 0.514226 0.314327 0.042 Uiso 1 1 calc GR . . . .
H37C H -0.013842 0.541789 0.263386 0.042 Uiso 1 1 calc GR . . . .
C45 C 0.5130(3) 0.34932(12) 0.53052(12) 0.0304(6) Uani 1 1 d . . . . .
H45 H 0.535635 0.333624 0.568635 0.036 Uiso 1 1 calc R . . . .
C52 C 0.0105(3) 0.32795(12) 0.25319(16) 0.0379(7) Uani 1 1 d . . . . .
H52A H -0.008513 0.306031 0.288768 0.045 Uiso 1 1 calc R . . . .
H52B H -0.039792 0.312395 0.218167 0.045 Uiso 1 1 calc R . . . .
C50 C 0.1269(3) 0.38137(14) 0.44108(16) 0.0397(7) Uani 1 1 d . . . . .
H50A H 0.126934 0.371329 0.483112 0.059 Uiso 1 1 calc GR . . . .
H50B H 0.045730 0.372344 0.420557 0.059 Uiso 1 1 calc GR . . . .
H50C H 0.143693 0.422512 0.437314 0.059 Uiso 1 1 calc GR . . . .
C18 C 0.1263(3) 0.61045(12) 0.15417(13) 0.0335(6) Uani 1 1 d . . . . .
H18A H 0.179857 0.634092 0.181553 0.050 Uiso 1 1 calc GR . . . .
H18B H 0.051701 0.599504 0.173101 0.050 Uiso 1 1 calc GR . . . .
H18C H 0.102378 0.632409 0.118048 0.050 Uiso 1 1 calc GR . . . .
C44 C 0.5953(3) 0.38565(11) 0.50343(11) 0.0258(5) Uani 1 1 d . . . . .
H44 H 0.674369 0.393454 0.523350 0.031 Uiso 1 1 calc R . . . .
C31 C 0.2410(3) 0.68431(11) 0.31658(13) 0.0299(6) Uani 1 1 d . . . . .
H31 H 0.220413 0.723526 0.321691 0.036 Uiso 1 1 calc R . . . .
C24 C 0.7053(3) 0.47772(13) 0.05010(13) 0.0346(6) Uani 1 1 d . . . . .
H24A H 0.639448 0.459039 0.024524 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.774573 0.450918 0.058259 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.734340 0.511886 0.030142 0.052 Uiso 1 1 calc GR . . . .
C2 C 0.7001(3) 0.33208(16) 0.10273(17) 0.0469(8) Uani 1 1 d . . . . .
H2A H 0.730759 0.309108 0.070818 0.070 Uiso 1 1 calc GR . . . .
H2B H 0.770431 0.345941 0.129083 0.070 Uiso 1 1 calc GR . . . .
H2C H 0.652883 0.364929 0.085651 0.070 Uiso 1 1 calc GR . . . .
C55 C 0.6642(4) 0.32090(16) 0.3036(2) 0.0584(8) Uani 1 1 d . U . . .
H55A H 0.713534 0.320775 0.268721 0.070 Uiso 1 1 calc R . . . .
H55B H 0.687305 0.355135 0.328032 0.070 Uiso 1 1 calc R . . . .
C53 C -0.0155(3) 0.39364(14) 0.26114(17) 0.0404(7) Uani 1 1 d . . . . .
H53A H -0.098526 0.404422 0.242536 0.048 Uiso 1 1 calc R . . . .
H53B H -0.009449 0.404524 0.303574 0.048 Uiso 1 1 calc R . . . .
C49 C 0.1974(3) 0.28078(13) 0.41393(15) 0.0408(7) Uani 1 1 d . . . . .
H49A H 0.262030 0.258837 0.396217 0.061 Uiso 1 1 calc GR . . . .
H49B H 0.117284 0.274134 0.391250 0.061 Uiso 1 1 calc GR . . . .
H49C H 0.192594 0.268344 0.455017 0.061 Uiso 1 1 calc GR . . . .
C11 C 0.0411(3) 0.30527(14) 0.08191(16) 0.0392(7) Uani 1 1 d . . . . .
H11A H 0.016096 0.282080 0.046761 0.059 Uiso 1 1 calc GR . . . .
H11B H -0.028522 0.329530 0.091414 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.065029 0.279884 0.115495 0.059 Uiso 1 1 calc GR . . . .
C12 C 0.1201(3) 0.37866(14) 0.01173(14) 0.0406(7) Uani 1 1 d . . . . .
H12A H 0.188637 0.404560 0.004578 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.044879 0.401192 0.015923 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.105512 0.352111 -0.021738 0.061 Uiso 1 1 calc GR . . . .
C56 C 0.6869(4) 0.26684(17) 0.3392(2) 0.0612(8) Uani 1 1 d . U . . .
H56A H 0.709424 0.234688 0.313635 0.073 Uiso 0.75 1 calc R . P A 1
H56B H 0.754563 0.272515 0.371077 0.073 Uiso 0.75 1 calc R . P A 1
H56C H 0.678154 0.274015 0.381780 0.073 Uiso 0.25 1 calc R . P B 2
H56D H 0.771012 0.251514 0.334909 0.073 Uiso 0.25 1 calc R . P B 2
C1 C 0.6829(4) 0.23874(15) 0.16164(18) 0.0557(10) Uani 1 1 d . . . . .
H1A H 0.626771 0.215387 0.183430 0.084 Uiso 1 1 calc GR . . . .
H1B H 0.756162 0.249101 0.188029 0.084 Uiso 1 1 calc GR . . . .
H1C H 0.708718 0.216726 0.127934 0.084 Uiso 1 1 calc GR . . . .
C58 C 0.4720(4) 0.27526(19) 0.3136(2) 0.0375(9) Uani 0.75 1 d . . P C 1
H58A H 0.450990 0.243284 0.285709 0.045 Uiso 0.75 1 calc R . P C 1
H58B H 0.395033 0.288250 0.330239 0.045 Uiso 0.75 1 calc R . P C 1
C58A C 0.4710(12) 0.2565(5) 0.2719(7) 0.036(3) Uani 0.25 1 d . . P C 2
H58C H 0.466814 0.245506 0.229554 0.043 Uiso 0.25 1 calc R . P C 2
H58D H 0.388891 0.251143 0.287366 0.043 Uiso 0.25 1 calc R . P C 2
C57 C 0.5693(5) 0.2552(3) 0.3643(3) 0.0626(15) Uani 0.75 1 d . U P C 1
H57A H 0.562128 0.277648 0.401036 0.075 Uiso 0.75 1 calc R . P C 1
H57B H 0.560002 0.213866 0.373008 0.075 Uiso 0.75 1 calc R . P C 1
C57A C 0.5824(14) 0.2231(7) 0.3121(8) 0.0622(16) Uani 0.25 1 d . U P C 2
H57C H 0.546816 0.202386 0.344790 0.075 Uiso 0.25 1 calc R . P C 2
H57D H 0.620973 0.194388 0.287156 0.075 Uiso 0.25 1 calc R . P C 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 F1 2.1615(17) . ?
Nd1 O1 2.5774(18) . ?
Nd1 O2 2.5569(18) . ?
Nd1 N3 2.5534(19) . ?
Nd1 N4 2.5293(19) . ?
Nd1 N2 2.4856(19) . ?
Nd1 N1 2.5824(19) . ?
O1 C51 1.441(3) . ?
O1 C54 1.447(3) . ?
O2 C55 1.484(4) . ?
O2 C58 1.391(4) . ?
O2 C58A 1.606(11) . ?
N3 C38 1.326(3) . ?
N3 C34 1.430(3) . ?
N4 C38 1.322(3) . ?
N4 C39 1.433(3) . ?
N2 C14 1.431(3) . ?
N2 C13 1.325(3) . ?
N1 C13 1.328(3) . ?
N1 C9 1.428(3) . ?
C38 H38 0.9300 . ?
C14 C15 1.410(3) . ?
C14 C22 1.408(3) . ?
C34 C33 1.409(3) . ?
C34 C29 1.420(3) . ?
C13 H13 0.9300 . ?
C15 C19 1.392(3) . ?
C15 C16 1.522(4) . ?
C8 C9 1.412(3) . ?
C8 C7 1.395(3) . ?
C8 C10 1.523(4) . ?
C28 H28 0.9800 . ?
C28 C29 1.516(3) . ?
C28 C26 1.527(4) . ?
C28 C27 1.532(4) . ?
C9 C4 1.415(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.529(4) . ?
C33 C35 1.522(3) . ?
C33 C32 1.397(3) . ?
C29 C30 1.393(3) . ?
C41 H41 0.9800 . ?
C41 C42 1.531(3) . ?
C41 C40 1.516(3) . ?
C41 C43 1.536(3) . ?
C22 C23 1.527(3) . ?
C22 C21 1.401(3) . ?
C39 C47 1.413(3) . ?
C39 C40 1.413(3) . ?
C23 H23 0.9800 . ?
C23 C25 1.533(4) . ?
C23 C24 1.523(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.491(4) . ?
C35 H35 0.9800 . ?
C35 C36 1.533(4) . ?
C35 C37 1.531(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(4) . ?
C47 C48 1.514(4) . ?
C47 C46 1.397(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.517(3) . ?
C3 C2 1.522(4) . ?
C3 C1 1.528(4) . ?
C4 C5 1.389(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.534(4) . ?
C16 C18 1.530(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.383(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C6 H6 0.9300 . ?
C40 C44 1.397(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.376(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C31 1.369(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C20 H20 0.9300 . ?
C48 H48 0.9800 . ?
C48 C50 1.529(4) . ?
C48 C49 1.531(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.533(4) . ?
C10 C12 1.515(4) . ?
C46 H46 0.9300 . ?
C46 C45 1.382(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C45 H45 0.9300 . ?
C45 C44 1.378(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.536(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C44 H44 0.9300 . ?
C31 H31 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.473(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C56 H56D 0.9700 . ?
C56 C57 1.433(7) . ?
C56 C57A 1.570(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C57 1.527(6) . ?
C58A H58C 0.9700 . ?
C58A H58D 0.9700 . ?
C58A C57A 1.607(18) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?

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
F1 Nd1 O1 173.95(6) . . ?
F1 Nd1 O2 78.04(6) . . ?
F1 Nd1 N3 100.41(6) . . ?
F1 Nd1 N4 96.27(6) . . ?
F1 Nd1 N2 90.97(6) . . ?
F1 Nd1 N1 101.96(6) . . ?
O1 Nd1 N1 78.02(6) . . ?
O2 Nd1 O1 95.94(6) . . ?
O2 Nd1 N1 86.38(6) . . ?
N3 Nd1 O1 83.14(6) . . ?
N3 Nd1 O2 131.90(6) . . ?
N3 Nd1 N1 139.02(6) . . ?
N4 Nd1 O1 81.82(6) . . ?
N4 Nd1 O2 78.41(6) . . ?
N4 Nd1 N3 53.75(6) . . ?
N4 Nd1 N1 153.27(6) . . ?
N2 Nd1 O1 93.82(6) . . ?
N2 Nd1 O2 135.91(6) . . ?
N2 Nd1 N3 91.92(6) . . ?
N2 Nd1 N4 145.64(6) . . ?
N2 Nd1 N1 53.98(6) . . ?
C51 O1 Nd1 126.95(15) . . ?
C51 O1 C54 106.71(19) . . ?
C54 O1 Nd1 125.20(15) . . ?
C55 O2 Nd1 117.27(17) . . ?
C55 O2 C58A 112.4(5) . . ?
C58 O2 Nd1 129.3(2) . . ?
C58 O2 C55 107.3(2) . . ?
C58A O2 Nd1 127.9(5) . . ?
C38 N3 Nd1 91.82(13) . . ?
C38 N3 C34 115.66(19) . . ?
C34 N3 Nd1 151.44(15) . . ?
C38 N4 Nd1 92.99(14) . . ?
C38 N4 C39 118.25(19) . . ?
C39 N4 Nd1 145.17(15) . . ?
C14 N2 Nd1 142.60(14) . . ?
C13 N2 Nd1 94.39(13) . . ?
C13 N2 C14 117.34(19) . . ?
C13 N1 Nd1 90.07(13) . . ?
C13 N1 C9 116.34(19) . . ?
C9 N1 Nd1 153.16(15) . . ?
N3 C38 H38 119.8 . . ?
N4 C38 N3 120.4(2) . . ?
N4 C38 H38 119.8 . . ?
C15 C14 N2 118.4(2) . . ?
C22 C14 N2 121.3(2) . . ?
C22 C14 C15 120.3(2) . . ?
C33 C34 N3 120.9(2) . . ?
C33 C34 C29 119.8(2) . . ?
C29 C34 N3 119.3(2) . . ?
N2 C13 N1 120.4(2) . . ?
N2 C13 H13 119.8 . . ?
N1 C13 H13 119.8 . . ?
C14 C15 C16 120.0(2) . . ?
C19 C15 C14 118.9(2) . . ?
C19 C15 C16 121.1(2) . . ?
C9 C8 C10 122.6(2) . . ?
C7 C8 C9 119.0(2) . . ?
C7 C8 C10 118.4(2) . . ?
C29 C28 H28 107.8 . . ?
C29 C28 C26 110.0(2) . . ?
C29 C28 C27 113.7(2) . . ?
C26 C28 H28 107.8 . . ?
C26 C28 C27 109.6(2) . . ?
C27 C28 H28 107.8 . . ?
C8 C9 N1 120.8(2) . . ?
C8 C9 C4 119.2(2) . . ?
C4 C9 N1 120.0(2) . . ?
O1 C51 H51A 110.4 . . ?
O1 C51 H51B 110.4 . . ?
O1 C51 C52 106.7(2) . . ?
H51A C51 H51B 108.6 . . ?
C52 C51 H51A 110.4 . . ?
C52 C51 H51B 110.4 . . ?
C34 C33 C35 124.1(2) . . ?
C32 C33 C34 118.8(2) . . ?
C32 C33 C35 117.0(2) . . ?
C34 C29 C28 121.4(2) . . ?
C30 C29 C34 118.5(2) . . ?
C30 C29 C28 120.0(2) . . ?
C42 C41 H41 108.1 . . ?
C42 C41 C43 109.5(2) . . ?
C40 C41 H41 108.1 . . ?
C40 C41 C42 112.4(2) . . ?
C40 C41 C43 110.5(2) . . ?
C43 C41 H41 108.1 . . ?
C14 C22 C23 122.8(2) . . ?
C21 C22 C14 118.5(2) . . ?
C21 C22 C23 118.7(2) . . ?
C47 C39 N4 119.0(2) . . ?
C40 C39 N4 120.8(2) . . ?
C40 C39 C47 120.1(2) . . ?
C22 C23 H23 107.7 . . ?
C22 C23 C25 111.1(2) . . ?
C25 C23 H23 107.7 . . ?
C24 C23 C22 111.7(2) . . ?
C24 C23 H23 107.7 . . ?
C24 C23 C25 110.9(2) . . ?
O1 C54 H54A 110.8 . . ?
O1 C54 H54B 110.8 . . ?
O1 C54 C53 104.5(2) . . ?
H54A C54 H54B 108.9 . . ?
C53 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
C33 C35 H35 108.3 . . ?
C33 C35 C36 111.5(2) . . ?
C33 C35 C37 110.6(2) . . ?
C36 C35 H35 108.3 . . ?
C37 C35 H35 108.3 . . ?
C37 C35 C36 109.8(2) . . ?
C15 C19 H19 119.4 . . ?
C20 C19 C15 121.1(2) . . ?
C20 C19 H19 119.4 . . ?
C39 C47 C48 121.3(2) . . ?
C46 C47 C39 118.6(2) . . ?
C46 C47 C48 120.0(2) . . ?
C4 C3 H3 107.7 . . ?
C4 C3 C2 109.3(2) . . ?
C4 C3 C1 113.2(2) . . ?
C2 C3 H3 107.7 . . ?
C2 C3 C1 111.0(3) . . ?
C1 C3 H3 107.7 . . ?
C9 C4 C3 120.4(2) . . ?
C5 C4 C9 119.4(2) . . ?
C5 C4 C3 120.1(2) . . ?
C15 C16 H16 107.6 . . ?
C15 C16 C17 110.1(2) . . ?
C15 C16 C18 113.8(2) . . ?
C17 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C18 C16 C17 110.0(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.5(2) . . ?
C6 C7 H7 119.2 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(2) . . ?
C31 C30 H30 119.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C5 C6 C7 119.3(2) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C39 C40 C41 122.5(2) . . ?
C44 C40 C41 119.1(2) . . ?
C44 C40 C39 118.5(2) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 C22 121.5(3) . . ?
C20 C21 H21 119.2 . . ?
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 . . ?
C28 C26 H26A 109.5 . . ?
C28 C26 H26B 109.5 . . ?
C28 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C33 C32 H32 119.1 . . ?
C31 C32 C33 121.8(2) . . ?
C31 C32 H32 119.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20 120.2 . . ?
C47 C48 H48 107.7 . . ?
C47 C48 C50 110.5(2) . . ?
C47 C48 C49 113.3(2) . . ?
C50 C48 H48 107.7 . . ?
C50 C48 C49 109.7(2) . . ?
C49 C48 H48 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C8 C10 H10 108.0 . . ?
C8 C10 C11 111.9(2) . . ?
C11 C10 H10 108.0 . . ?
C12 C10 C8 111.7(2) . . ?
C12 C10 H10 108.0 . . ?
C12 C10 C11 109.0(2) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 C47 121.6(3) . . ?
C45 C46 H46 119.2 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
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 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C45 H45 120.3 . . ?
C44 C45 C46 119.3(2) . . ?
C44 C45 H45 120.3 . . ?
C51 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
C51 C52 C53 104.2(2) . . ?
H52A C52 H52B 108.9 . . ?
C53 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
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 . . ?
C40 C44 H44 119.1 . . ?
C45 C44 C40 121.8(2) . . ?
C45 C44 H44 119.1 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.3(2) . . ?
C32 C31 H31 120.3 . . ?
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 . . ?
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 . . ?
O2 C55 H55A 110.6 . . ?
O2 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
C56 C55 O2 105.8(3) . . ?
C56 C55 H55A 110.6 . . ?
C56 C55 H55B 110.6 . . ?
C54 C53 C52 102.3(2) . . ?
C54 C53 H53A 111.3 . . ?
C54 C53 H53B 111.3 . . ?
C52 C53 H53A 111.3 . . ?
C52 C53 H53B 111.3 . . ?
H53A C53 H53B 109.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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 . . ?
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 . . ?
C55 C56 H56A 110.8 . . ?
C55 C56 H56B 110.8 . . ?
C55 C56 H56C 110.9 . . ?
C55 C56 H56D 110.9 . . ?
C55 C56 C57A 104.4(6) . . ?
H56A C56 H56B 108.9 . . ?
H56C C56 H56D 108.9 . . ?
C57 C56 C55 104.8(4) . . ?
C57 C56 H56A 110.8 . . ?
C57 C56 H56B 110.8 . . ?
C57A C56 H56C 110.9 . . ?
C57A C56 H56D 110.9 . . ?
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 . . ?
O2 C58 H58A 110.4 . . ?
O2 C58 H58B 110.4 . . ?
O2 C58 C57 106.9(3) . . ?
H58A C58 H58B 108.6 . . ?
C57 C58 H58A 110.4 . . ?
C57 C58 H58B 110.4 . . ?
O2 C58A H58C 112.6 . . ?
O2 C58A H58D 112.6 . . ?
O2 C58A C57A 95.8(10) . . ?
H58C C58A H58D 110.1 . . ?
C57A C58A H58C 112.6 . . ?
C57A C58A H58D 112.6 . . ?
C56 C57 C58 102.3(4) . . ?
C56 C57 H57A 111.3 . . ?
C56 C57 H57B 111.3 . . ?
C58 C57 H57A 111.3 . . ?
C58 C57 H57B 111.3 . . ?
H57A C57 H57B 109.2 . . ?
C56 C57A C58A 111.8(10) . . ?
C56 C57A H57C 109.3 . . ?
C56 C57A H57D 109.3 . . ?
C58A C57A H57C 109.3 . . ?
C58A C57A H57D 109.3 . . ?
H57C C57A H57D 107.9 . . ?

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
Nd1 O1 C51 C52 170.46(18) . . . . ?
Nd1 O1 C54 C53 -153.42(18) . . . . ?
Nd1 O2 C55 C56 163.0(3) . . . . ?
Nd1 O2 C58 C57 -136.9(3) . . . . ?
Nd1 O2 C58A C57A -177.4(7) . . . . ?
Nd1 N3 C38 N4 -10.2(2) . . . . ?
Nd1 N3 C34 C33 129.3(3) . . . . ?
Nd1 N3 C34 C29 -50.4(4) . . . . ?
Nd1 N4 C38 N3 10.3(2) . . . . ?
Nd1 N4 C39 C47 -102.0(3) . . . . ?
Nd1 N4 C39 C40 75.5(3) . . . . ?
Nd1 N2 C14 C15 -98.0(3) . . . . ?
Nd1 N2 C14 C22 79.7(3) . . . . ?
Nd1 N2 C13 N1 11.3(2) . . . . ?
Nd1 N1 C13 N2 -10.9(2) . . . . ?
Nd1 N1 C9 C8 119.0(3) . . . . ?
Nd1 N1 C9 C4 -59.2(4) . . . . ?
O1 C51 C52 C53 -3.0(3) . . . . ?
O1 C54 C53 C52 -38.5(3) . . . . ?
O2 C55 C56 C57 -28.1(5) . . . . ?
O2 C55 C56 C57A 28.8(9) . . . . ?
O2 C58 C57 C56 -31.6(6) . . . . ?
O2 C58A C57A C56 -2.3(14) . . . . ?
N3 C34 C33 C35 -4.7(3) . . . . ?
N3 C34 C33 C32 176.2(2) . . . . ?
N3 C34 C29 C28 -0.6(3) . . . . ?
N3 C34 C29 C30 -176.7(2) . . . . ?
N4 C39 C47 C48 -1.8(3) . . . . ?
N4 C39 C47 C46 -179.8(2) . . . . ?
N4 C39 C40 C41 0.3(3) . . . . ?
N4 C39 C40 C44 180.0(2) . . . . ?
N2 C14 C15 C19 -177.7(2) . . . . ?
N2 C14 C15 C16 0.3(3) . . . . ?
N2 C14 C22 C23 -3.6(3) . . . . ?
N2 C14 C22 C21 178.1(2) . . . . ?
N1 C9 C4 C3 -2.2(3) . . . . ?
N1 C9 C4 C5 -178.1(2) . . . . ?
C38 N3 C34 C33 -67.7(3) . . . . ?
C38 N3 C34 C29 112.6(2) . . . . ?
C38 N4 C39 C47 106.9(3) . . . . ?
C38 N4 C39 C40 -75.7(3) . . . . ?
C14 N2 C13 N1 170.8(2) . . . . ?
C14 C15 C19 C20 -1.7(4) . . . . ?
C14 C15 C16 C17 -81.7(3) . . . . ?
C14 C15 C16 C18 154.4(2) . . . . ?
C14 C22 C23 C25 -112.8(3) . . . . ?
C14 C22 C23 C24 122.9(3) . . . . ?
C14 C22 C21 C20 1.1(4) . . . . ?
C34 N3 C38 N4 177.8(2) . . . . ?
C34 C33 C35 C36 119.4(3) . . . . ?
C34 C33 C35 C37 -118.2(3) . . . . ?
C34 C33 C32 C31 1.2(4) . . . . ?
C34 C29 C30 C31 -0.1(4) . . . . ?
C13 N2 C14 C15 117.1(2) . . . . ?
C13 N2 C14 C22 -65.2(3) . . . . ?
C13 N1 C9 C8 -72.0(3) . . . . ?
C13 N1 C9 C4 109.7(2) . . . . ?
C15 C14 C22 C23 174.0(2) . . . . ?
C15 C14 C22 C21 -4.3(3) . . . . ?
C15 C19 C20 C21 -1.4(4) . . . . ?
C8 C9 C4 C3 179.6(2) . . . . ?
C8 C9 C4 C5 3.7(3) . . . . ?
C8 C7 C6 C5 1.5(4) . . . . ?
C28 C29 C30 C31 -176.2(2) . . . . ?
C9 N1 C13 N2 174.1(2) . . . . ?
C9 C8 C7 C6 1.0(4) . . . . ?
C9 C8 C10 C11 -124.5(3) . . . . ?
C9 C8 C10 C12 113.0(3) . . . . ?
C9 C4 C5 C6 -1.2(4) . . . . ?
C51 O1 C54 C53 38.1(3) . . . . ?
C51 C52 C53 C54 24.9(3) . . . . ?
C33 C34 C29 C28 179.6(2) . . . . ?
C33 C34 C29 C30 3.6(3) . . . . ?
C33 C32 C31 C30 2.2(4) . . . . ?
C29 C34 C33 C35 175.0(2) . . . . ?
C29 C34 C33 C32 -4.1(3) . . . . ?
C29 C30 C31 C32 -2.8(4) . . . . ?
C41 C40 C44 C45 -179.9(2) . . . . ?
C22 C14 C15 C19 4.6(3) . . . . ?
C22 C14 C15 C16 -177.4(2) . . . . ?
C22 C21 C20 C19 1.7(4) . . . . ?
C39 N4 C38 N3 174.3(2) . . . . ?
C39 C47 C48 C50 -101.0(3) . . . . ?
C39 C47 C48 C49 135.4(3) . . . . ?
C39 C47 C46 C45 -0.7(4) . . . . ?
C39 C40 C44 C45 0.4(4) . . . . ?
C23 C22 C21 C20 -177.2(2) . . . . ?
C54 O1 C51 C52 -21.3(3) . . . . ?
C35 C33 C32 C31 -178.0(2) . . . . ?
C19 C15 C16 C17 96.3(3) . . . . ?
C19 C15 C16 C18 -27.7(3) . . . . ?
C47 C39 C40 C41 177.8(2) . . . . ?
C47 C39 C40 C44 -2.6(3) . . . . ?
C47 C46 C45 C44 -1.4(4) . . . . ?
C3 C4 C5 C6 -177.0(2) . . . . ?
C4 C5 C6 C7 -1.5(4) . . . . ?
C16 C15 C19 C20 -179.7(2) . . . . ?
C7 C8 C9 N1 178.2(2) . . . . ?
C7 C8 C9 C4 -3.6(4) . . . . ?
C7 C8 C10 C11 53.1(3) . . . . ?
C7 C8 C10 C12 -69.4(3) . . . . ?
C42 C41 C40 C39 -131.3(2) . . . . ?
C42 C41 C40 C44 49.1(3) . . . . ?
C40 C39 C47 C48 -179.3(2) . . . . ?
C40 C39 C47 C46 2.7(4) . . . . ?
C21 C22 C23 C25 65.5(3) . . . . ?
C21 C22 C23 C24 -58.8(3) . . . . ?
C26 C28 C29 C34 -78.9(3) . . . . ?
C26 C28 C29 C30 97.1(3) . . . . ?
C32 C33 C35 C36 -61.4(3) . . . . ?
C32 C33 C35 C37 61.0(3) . . . . ?
C27 C28 C29 C34 157.7(2) . . . . ?
C27 C28 C29 C30 -26.3(3) . . . . ?
C48 C47 C46 C45 -178.8(2) . . . . ?
C10 C8 C9 N1 -4.3(4) . . . . ?
C10 C8 C9 C4 174.0(2) . . . . ?
C10 C8 C7 C6 -176.6(3) . . . . ?
C46 C47 C48 C50 77.0(3) . . . . ?
C46 C47 C48 C49 -46.6(3) . . . . ?
C46 C45 C44 C40 1.5(4) . . . . ?
C43 C41 C40 C39 106.1(3) . . . . ?
C43 C41 C40 C44 -73.6(3) . . . . ?
C2 C3 C4 C9 -90.0(3) . . . . ?
C2 C3 C4 C5 85.8(3) . . . . ?
C55 O2 C58 C57 14.3(5) . . . . ?
C55 O2 C58A C57A 21.0(10) . . . . ?
C55 C56 C57 C58 35.6(5) . . . . ?
C55 C56 C57A C58A -16.2(14) . . . . ?
C1 C3 C4 C9 145.7(3) . . . . ?
C1 C3 C4 C5 -38.4(4) . . . . ?
C58 O2 C55 C56 7.8(4) . . . . ?
C58A O2 C55 C56 -33.3(7) . . . . ?

_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 1.229
_oxdiff_exptl_absorpt_empirical_full_min 0.896
####################################################################### 
# 
# 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_m_a
_database_code_depnum_ccdc_archive 'CCDC 2024720'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-07-30
_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         'C47 H37 F12 N6 Nd O2, C4 H8 O'
_chemical_formula_sum            'C51 H45 F12 N6 Nd O3'
_chemical_formula_weight         1162.17
_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 0.0030 0.0020 '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 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1940 3.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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                   13.580(3)
_cell_length_b                   18.100(4)
_cell_length_c                   22.510(5)
_cell_angle_alpha                85.52(3)
_cell_angle_beta                 75.40(3)
_cell_angle_gamma                69.60(3)
_cell_volume                     5018(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20050
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.128
_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            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.893
_exptl_transmission_factor_min   0.850
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            104237
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         0.935
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.978
_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                14142
_reflns_number_total             20050
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.926
_refine_diff_density_min         -1.970
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0063(3)
_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   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1434
_refine_ls_number_reflns         20050
_refine_ls_number_restraints     329
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.029
_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)+(0.0964P)²+7.2897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C111-C110 = C110-O8
 2.4 with sigma of 0.02
 C108-C111 = O8-C109
 1.5 with sigma of 0.02
 O8-C111
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq,
Uanis(C88) \\sim Ueq, Uanis(C83A) \\sim Ueq, Uanis(F22A) \\sim Ueq, Uanis(C88A)
\\sim Ueq, Uanis(C84A) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(C85A) \\sim Ueq,
Uanis(C86A) \\sim Ueq, Uanis(C87A) \\sim Ueq, : with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C107) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C104) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C111) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C108) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 F22, C83, C84, C85, C86, C87, C88, C83A, C88A, C84A, F21A, C85A, C86A, C87A,
 F22A, F21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C107, C106, C104, C105, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8, C110, C109, C108, C111
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C83A)=Sof(F22A)=Sof(C88A)=Sof(C84A)=Sof(F21A)=Sof(C85A)=Sof(H85A)=
 Sof(C86A)=Sof(H86A)=Sof(C87A)=Sof(H87A)=1-FVAR(1)
 Sof(F21)=Sof(F22)=Sof(C83)=Sof(C84)=Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86)=
 Sof(C87)=Sof(H87)=Sof(C88)=FVAR(1)
 Fixed Sof: C106(0.5) H10A(0.5) H10B(0.5) C105(0.5) H10C(0.5) H10D(0.5)
 O7(0.5) C104(0.5) H10E(0.5) H10F(0.5) C107(0.5) H10G(0.5) H10H(0.5) C110(0.5)
 H11A(0.5) H11B(0.5) C109(0.5) H10I(0.5) H10J(0.5) O8(0.5) C111(0.5) H11C(0.5)
 H11D(0.5) C108(0.5) H10K(0.5) H10L(0.5)
6.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), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
  C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C99(H99A,H99B), C106(H10A,
 H10B), C105(H10C,H10D), C104(H10E,H10F), C107(H10G,H10H), C110(H11A,H11B),
 C109(H10I,H10J), C111(H11C,H11D), C108(H10K,H10L)
6.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C9(H9), C12(H12), C13(H13), C14(H14), C31(H31),
 C32(H32), C33(H33), C22(H22), C25(H25), C26(H26), C27(H27), C44(H44), C45(H45),
  C46(H46), C35(H35), C38(H38), C39(H39), C40(H40), C65(H65), C66(H66),
 C67(H67), C56(H56), C59(H59), C60(H60), C61(H61), C80(H80), C79(H79), C78(H78),
  C69(H69), C72(H72), C73(H73), C74(H74), C93(H93), C92(H92), C91(H91),
 C82(H82), C85(H85), C86(H86), C87(H87), C85A(H85A), C86A(H86A), C87A(H87A)
;
_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 0.67915(2) 0.62550(2) 0.76938(2) 0.02593(10) Uani 1 1 d . . . . .
F4 F 0.7788(4) 0.7245(3) 0.9029(2) 0.0655(12) Uani 1 1 d . . . . .
F3 F 0.4056(4) 0.7872(3) 0.9296(2) 0.0848(16) Uani 1 1 d . . . . .
F2 F 0.3481(3) 0.8616(2) 0.7979(2) 0.0554(10) Uani 1 1 d . . . . .
F1 F 0.6711(4) 0.8008(2) 0.64308(16) 0.0514(10) Uani 1 1 d . . . . .
F7 F 0.4245(3) 0.6367(3) 0.88346(18) 0.0589(12) Uani 1 1 d . . . . .
F8 F 0.6827(4) 0.3965(2) 0.92115(17) 0.0560(11) Uani 1 1 d . . . . .
F5 F 0.8326(3) 0.5723(3) 0.96201(16) 0.0509(10) Uani 1 1 d . . . . .
F6 F 0.9873(3) 0.5236(2) 0.75002(16) 0.0466(9) Uani 1 1 d . . . . .
F11 F 0.5589(3) 0.6917(2) 0.61505(16) 0.0418(8) Uani 1 1 d . . . . .
F12 F 0.9296(3) 0.5404(2) 0.56094(15) 0.0383(8) Uani 1 1 d . . . . .
F9 F 0.9966(3) 0.4209(2) 0.66418(15) 0.0393(8) Uani 1 1 d . . . . .
F10 F 0.6852(3) 0.3918(2) 0.79816(14) 0.0346(8) Uani 1 1 d . . . . .
O1 O 0.8248(3) 0.6811(3) 0.72652(18) 0.0372(10) Uani 1 1 d . . . . .
O2 O 0.5112(3) 0.6121(2) 0.75177(18) 0.0338(9) Uani 1 1 d . . . . .
N1 N 0.6132(4) 0.7356(3) 0.8506(2) 0.0300(10) Uani 1 1 d . . . . .
N2 N 0.5711(4) 0.7717(3) 0.7593(2) 0.0319(11) Uani 1 1 d . . . . .
N3 N 0.6364(4) 0.5499(3) 0.8654(2) 0.0298(10) Uani 1 1 d . . . . .
N4 N 0.8025(4) 0.5596(3) 0.8414(2) 0.0312(11) Uani 1 1 d . . . . .
N5 N 0.7314(4) 0.5872(3) 0.6530(2) 0.0285(10) Uani 1 1 d . . . . .
N6 N 0.7736(4) 0.4891(3) 0.72023(19) 0.0265(10) Uani 1 1 d . . . . .
C17 C 0.4923(8) 0.7797(4) 0.9524(3) 0.064(2) Uani 1 1 d . . . . .
C18 C 0.4748(10) 0.7992(6) 1.0135(4) 0.092(4) Uani 1 1 d . . . . .
H18 H 0.403265 0.817990 1.038700 0.111 Uiso 1 1 calc R . . . .
C19 C 0.5586(11) 0.7913(5) 1.0363(4) 0.093(4) Uani 1 1 d . . . . .
H19 H 0.546362 0.803905 1.078321 0.112 Uiso 1 1 calc R . . . .
C20 C 0.6626(10) 0.7653(5) 1.0009(4) 0.078(3) Uani 1 1 d . . . . .
H20 H 0.722655 0.759972 1.017363 0.094 Uiso 1 1 calc R . . . .
C21 C 0.6762(7) 0.7471(4) 0.9400(3) 0.0507(18) Uani 1 1 d . . . . .
C16 C 0.5949(6) 0.7545(4) 0.9127(3) 0.0397(15) Uani 1 1 d . . . . .
C9 C 0.5590(5) 0.7894(3) 0.8169(3) 0.0324(13) Uani 1 1 d . . . . .
H9 H 0.512275 0.839567 0.833791 0.039 Uiso 1 1 calc R . . . .
C10 C 0.5138(5) 0.8283(4) 0.7229(3) 0.0372(14) Uani 1 1 d . . . . .
C11 C 0.5616(6) 0.8412(4) 0.6627(3) 0.0446(16) Uani 1 1 d . . . . .
C12 C 0.5092(8) 0.8889(4) 0.6227(3) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.547056 0.894589 0.581953 0.068 Uiso 1 1 calc R . . . .
C13 C 0.3999(8) 0.9288(5) 0.6426(4) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.361577 0.962086 0.615055 0.078 Uiso 1 1 calc R . . . .
C14 C 0.3457(7) 0.9210(4) 0.7018(4) 0.057(2) Uani 1 1 d . . . . .
H14 H 0.270440 0.949089 0.715821 0.068 Uiso 1 1 calc R . . . .
C15 C 0.4027(6) 0.8716(4) 0.7401(3) 0.0467(17) Uani 1 1 d . . . . .
C30 C 0.4499(5) 0.5628(5) 0.9049(3) 0.0478(18) Uani 1 1 d . . . . .
C31 C 0.3666(7) 0.5332(7) 0.9337(3) 0.074(3) Uani 1 1 d . . . . .
H31 H 0.293051 0.564988 0.937234 0.089 Uiso 1 1 calc R . . . .
C32 C 0.3923(9) 0.4583(8) 0.9568(3) 0.082(4) Uani 1 1 d . . . . .
H32 H 0.336586 0.437665 0.975601 0.098 Uiso 1 1 calc R . . . .
C33 C 0.4971(9) 0.4140(6) 0.9525(3) 0.066(3) Uani 1 1 d . . . . .
H33 H 0.515243 0.362224 0.968623 0.079 Uiso 1 1 calc R . . . .
C34 C 0.5780(6) 0.4442(4) 0.9248(3) 0.0456(17) Uani 1 1 d . . . . .
C29 C 0.5584(5) 0.5180(4) 0.8987(2) 0.0346(14) Uani 1 1 d . . . . .
C22 C 0.7312(5) 0.5325(4) 0.8794(3) 0.0321(13) Uani 1 1 d . . . . .
H22 H 0.747054 0.502356 0.914413 0.039 Uiso 1 1 calc R . . . .
C23 C 0.9025(5) 0.5474(4) 0.8550(3) 0.0352(14) Uani 1 1 d . . . . .
C24 C 0.9204(5) 0.5541(4) 0.9125(3) 0.0442(16) Uani 1 1 d . . . . .
C25 C 1.0197(6) 0.5461(5) 0.9223(3) 0.057(2) Uani 1 1 d . . . . .
H25 H 1.026484 0.551750 0.962514 0.069 Uiso 1 1 calc R . . . .
C26 C 1.1097(6) 0.5299(5) 0.8732(3) 0.063(2) Uani 1 1 d . . . . .
H26 H 1.178861 0.523202 0.879588 0.075 Uiso 1 1 calc R . . . .
C27 C 1.0975(6) 0.5237(5) 0.8148(3) 0.0532(19) Uani 1 1 d . . . . .
H27 H 1.157642 0.513302 0.780238 0.064 Uiso 1 1 calc R . . . .
C28 C 0.9960(5) 0.5328(4) 0.8081(3) 0.0439(16) Uani 1 1 d . . . . .
C43 C 0.6557(5) 0.6697(4) 0.5737(3) 0.0337(13) Uani 1 1 d . . . . .
C44 C 0.6618(6) 0.7029(4) 0.5164(3) 0.0412(15) Uani 1 1 d . . . . .
H44 H 0.600077 0.741695 0.506640 0.049 Uiso 1 1 calc R . . . .
C45 C 0.7605(6) 0.6784(4) 0.4732(3) 0.0410(15) Uani 1 1 d . . . . .
H45 H 0.766566 0.700667 0.433321 0.049 Uiso 1 1 calc R . . . .
C46 C 0.8493(6) 0.6222(4) 0.4877(3) 0.0391(15) Uani 1 1 d . . . . .
H46 H 0.916233 0.604006 0.457960 0.047 Uiso 1 1 calc R . . . .
C47 C 0.8393(5) 0.5928(4) 0.5463(2) 0.0315(13) Uani 1 1 d . . . . .
C42 C 0.7428(4) 0.6136(3) 0.5920(2) 0.0274(12) Uani 1 1 d . . . . .
C35 C 0.7828(4) 0.5127(3) 0.6625(2) 0.0265(12) Uani 1 1 d . . . . .
H35 H 0.825001 0.477208 0.629315 0.032 Uiso 1 1 calc R . . . .
C36 C 0.8377(5) 0.4128(3) 0.7325(2) 0.0298(12) Uani 1 1 d . . . . .
C37 C 0.9488(5) 0.3791(4) 0.7075(3) 0.0348(14) Uani 1 1 d . . . . .
C38 C 1.0128(6) 0.3079(4) 0.7238(3) 0.0444(16) Uani 1 1 d . . . . .
H38 H 1.088246 0.288399 0.705409 0.053 Uiso 1 1 calc R . . . .
C39 C 0.9649(6) 0.2643(4) 0.7680(3) 0.0441(16) Uani 1 1 d . . . . .
H39 H 1.007846 0.214990 0.780902 0.053 Uiso 1 1 calc R . . . .
C40 C 0.8542(5) 0.2933(4) 0.7931(3) 0.0388(15) Uani 1 1 d . . . . .
H40 H 0.820498 0.263544 0.822613 0.047 Uiso 1 1 calc R . . . .
C41 C 0.7939(5) 0.3652(4) 0.7749(2) 0.0331(13) Uani 1 1 d . . . . .
C1 C 0.8323(7) 0.7494(5) 0.7517(4) 0.065(2) Uani 1 1 d . . . . .
H1A H 0.836873 0.740105 0.795042 0.078 Uiso 1 1 calc R . . . .
H1B H 0.767464 0.796005 0.750313 0.078 Uiso 1 1 calc R . . . .
C2 C 0.9289(6) 0.7630(5) 0.7152(4) 0.061(2) Uani 1 1 d . . . . .
H2A H 0.972825 0.769350 0.742240 0.073 Uiso 1 1 calc R . . . .
H2B H 0.908846 0.811557 0.690862 0.073 Uiso 1 1 calc R . . . .
C3 C 0.9923(5) 0.6928(4) 0.6733(3) 0.0437(16) Uani 1 1 d . . . . .
H3A H 1.047645 0.653263 0.691571 0.052 Uiso 1 1 calc R . . . .
H3B H 1.027960 0.708494 0.632786 0.052 Uiso 1 1 calc R . . . .
C4 C 0.9041(5) 0.6617(4) 0.6683(3) 0.0408(15) Uani 1 1 d . . . . .
H4A H 0.871240 0.687286 0.634053 0.049 Uiso 1 1 calc R . . . .
H4B H 0.933970 0.603981 0.661068 0.049 Uiso 1 1 calc R . . . .
C5 C 0.4116(5) 0.6748(4) 0.7460(3) 0.0375(14) Uani 1 1 d . . . . .
H5A H 0.427744 0.715174 0.716618 0.045 Uiso 1 1 calc R . . . .
H5B H 0.370262 0.700597 0.786191 0.045 Uiso 1 1 calc R . . . .
C6 C 0.3476(6) 0.6329(4) 0.7219(4) 0.0486(17) Uani 1 1 d . . . . .
H6A H 0.268746 0.657589 0.739017 0.058 Uiso 1 1 calc R . . . .
H6B H 0.362886 0.633986 0.676541 0.058 Uiso 1 1 calc R . . . .
C7 C 0.3884(5) 0.5510(4) 0.7444(3) 0.0406(15) Uani 1 1 d . . . . .
H7A H 0.377032 0.513259 0.719550 0.049 Uiso 1 1 calc R . . . .
H7B H 0.352579 0.546900 0.788013 0.049 Uiso 1 1 calc R . . . .
C8 C 0.5080(5) 0.5368(4) 0.7361(3) 0.0392(15) Uani 1 1 d . . . . .
H8A H 0.539306 0.494989 0.763913 0.047 Uiso 1 1 calc R . . . .
H8B H 0.548434 0.521358 0.693246 0.047 Uiso 1 1 calc R . . . .
Nd2 Nd 0.62688(2) 0.16453(2) 0.64945(2) 0.02616(10) Uani 1 1 d . . . . .
F15 F 0.6379(3) 0.4005(2) 0.62244(15) 0.0388(8) Uani 1 1 d . . . . .
F16 F 0.9586(3) 0.1887(2) 0.55124(16) 0.0435(9) Uani 1 1 d . . . . .
F14 F 0.9879(3) 0.0777(2) 0.68999(16) 0.0419(9) Uani 1 1 d . . . . .
F13 F 0.6484(3) 0.1629(2) 0.83054(15) 0.0426(9) Uani 1 1 d . . . . .
F19 F 0.7256(3) 0.3015(2) 0.44629(15) 0.0374(8) Uani 1 1 d . . . . .
F20 F 0.7284(3) 0.0415(2) 0.48735(16) 0.0407(8) Uani 1 1 d . . . . .
F18 F 0.5234(3) 0.4218(2) 0.53444(15) 0.0397(8) Uani 1 1 d . . . . .
F17 F 0.3190(3) 0.2903(2) 0.67403(15) 0.0357(8) Uani 1 1 d . . . . .
F23 F 0.4909(3) 0.1003(3) 0.53946(18) 0.0651(13) Uani 1 1 d . . . . .
F24 F 0.2714(4) 0.1315(4) 0.7394(2) 0.102(2) Uani 1 1 d . . . . .
F21 F 0.3824(11) 0.0841(7) 0.8372(5) 0.046(3) Uani 0.420(14) 1 d . U P A 1
F22 F 0.7572(11) -0.0370(7) 0.7521(7) 0.039(3) Uani 0.420(14) 1 d . U P A 1
O3 O 0.5059(3) 0.2547(2) 0.73574(16) 0.0296(8) Uani 1 1 d . . . . .
O4 O 0.7605(3) 0.0351(2) 0.6094(2) 0.0366(10) Uani 1 1 d . . . . .
N7 N 0.7522(4) 0.2438(3) 0.6312(2) 0.0303(10) Uani 1 1 d . . . . .
N8 N 0.7634(4) 0.1612(3) 0.7114(2) 0.0282(10) Uani 1 1 d . . . . .
N9 N 0.6582(4) 0.1923(3) 0.5320(2) 0.0292(10) Uani 1 1 d . . . . .
N10 N 0.5147(4) 0.2791(3) 0.5951(2) 0.0287(10) Uani 1 1 d . . . . .
N11 N 0.4785(4) 0.1076(3) 0.6617(2) 0.0328(11) Uani 1 1 d . . . . .
N12 N 0.5803(5) 0.0634(3) 0.7308(2) 0.0472(15) Uani 1 1 d . . . . .
C64 C 0.7349(5) 0.3704(3) 0.5820(2) 0.0290(12) Uani 1 1 d . . . . .
C65 C 0.7691(5) 0.4185(4) 0.5371(3) 0.0387(14) Uani 1 1 d . . . . .
H65 H 0.723914 0.471362 0.533434 0.046 Uiso 1 1 calc R . . . .
C66 C 0.8693(5) 0.3887(4) 0.4977(3) 0.0402(15) Uani 1 1 d . . . . .
H66 H 0.893908 0.421284 0.466651 0.048 Uiso 1 1 calc R . . . .
C67 C 0.9339(5) 0.3124(4) 0.5029(3) 0.0408(15) Uani 1 1 d . . . . .
H67 H 1.004169 0.292131 0.476501 0.049 Uiso 1 1 calc R . . . .
C68 C 0.8952(5) 0.2656(4) 0.5469(3) 0.0348(13) Uani 1 1 d . . . . .
C63 C 0.7952(5) 0.2923(3) 0.5877(2) 0.0289(12) Uani 1 1 d . . . . .
C56 C 0.8050(4) 0.2080(3) 0.6733(2) 0.0284(12) Uani 1 1 d . . . . .
H56 H 0.869575 0.215568 0.675974 0.034 Uiso 1 1 calc R . . . .
C57 C 0.8148(5) 0.1238(3) 0.7577(3) 0.0299(12) Uani 1 1 d . . . . .
C58 C 0.7572(5) 0.1231(4) 0.8175(3) 0.0370(14) Uani 1 1 d . . . . .
C59 C 0.8006(6) 0.0870(4) 0.8660(3) 0.0501(18) Uani 1 1 d . . . . .
H59 H 0.756168 0.088323 0.906216 0.060 Uiso 1 1 calc R . . . .
C60 C 0.9130(6) 0.0483(5) 0.8533(3) 0.058(2) Uani 1 1 d . . . . .
H60 H 0.946101 0.023610 0.885538 0.070 Uiso 1 1 calc R . . . .
C61 C 0.9757(5) 0.0457(4) 0.7943(3) 0.0500(18) Uani 1 1 d . . . . .
H61 H 1.051814 0.019276 0.785512 0.060 Uiso 1 1 calc R . . . .
C62 C 0.9256(5) 0.0825(4) 0.7484(3) 0.0368(14) Uani 1 1 d . . . . .
C80 C 0.8320(5) 0.0695(4) 0.3938(3) 0.0381(14) Uani 1 1 d . . . . .
H80 H 0.858714 0.015229 0.382651 0.046 Uiso 1 1 calc R . . . .
C79 C 0.8625(5) 0.1238(4) 0.3538(3) 0.0414(15) Uani 1 1 d . . . . .
H79 H 0.909002 0.107588 0.314358 0.050 Uiso 1 1 calc R . . . .
C78 C 0.8248(5) 0.2020(4) 0.3718(3) 0.0380(14) Uani 1 1 d . . . . .
H78 H 0.844226 0.240316 0.344681 0.046 Uiso 1 1 calc R . . . .
C77 C 0.7585(5) 0.2237(3) 0.4298(3) 0.0319(13) Uani 1 1 d . . . . .
C76 C 0.7237(4) 0.1722(3) 0.4720(3) 0.0304(12) Uani 1 1 d . . . . .
C81 C 0.7625(5) 0.0948(4) 0.4499(3) 0.0341(13) Uani 1 1 d . . . . .
C69 C 0.5754(4) 0.2589(3) 0.5391(3) 0.0284(12) Uani 1 1 d . . . . .
H69 H 0.559976 0.291370 0.505055 0.034 Uiso 1 1 calc R . . . .
C70 C 0.4294(4) 0.3508(3) 0.6048(2) 0.0269(12) Uani 1 1 d . . . . .
C71 C 0.3305(5) 0.3575(3) 0.6472(3) 0.0316(13) Uani 1 1 d . . . . .
C72 C 0.2437(5) 0.4267(4) 0.6601(3) 0.0373(14) Uani 1 1 d . . . . .
H72 H 0.178620 0.427420 0.688758 0.045 Uiso 1 1 calc R . . . .
C73 C 0.2522(5) 0.4948(4) 0.6310(3) 0.0396(15) Uani 1 1 d . . . . .
H73 H 0.193058 0.542958 0.639740 0.047 Uiso 1 1 calc R . . . .
C74 C 0.3480(5) 0.4929(4) 0.5888(3) 0.0387(14) Uani 1 1 d . . . . .
H74 H 0.355267 0.539616 0.568872 0.046 Uiso 1 1 calc R . . . .
C75 C 0.4316(5) 0.4221(4) 0.5765(3) 0.0328(13) Uani 1 1 d . . . . .
C93 C 0.1965(6) 0.1326(5) 0.6558(6) 0.086(4) Uani 1 1 d . . . . .
H93 H 0.127805 0.140485 0.683241 0.103 Uiso 1 1 calc R . . . .
C92 C 0.2075(6) 0.1284(4) 0.5938(5) 0.070(3) Uani 1 1 d . . . . .
H92 H 0.146921 0.132490 0.578315 0.084 Uiso 1 1 calc R . . . .
C91 C 0.3075(6) 0.1180(5) 0.5538(4) 0.060(2) Uani 1 1 d . . . . .
H91 H 0.316474 0.115456 0.510642 0.072 Uiso 1 1 calc R . . . .
C90 C 0.3938(5) 0.1116(4) 0.5782(3) 0.0469(17) Uani 1 1 d . . . . .
C89 C 0.3874(5) 0.1139(4) 0.6403(3) 0.0377(14) Uani 1 1 d . . . . .
C94 C 0.2850(6) 0.1253(5) 0.6784(4) 0.062(2) Uani 1 1 d . . . . .
C82 C 0.4974(6) 0.0642(4) 0.7103(3) 0.0431(16) Uani 1 1 d . . . . .
H82 H 0.452669 0.034644 0.729783 0.052 Uiso 1 1 calc R . . . .
C83 C 0.5714(16) 0.0251(10) 0.7891(8) 0.030(3) Uani 0.420(14) 1 d . U P A 1
C84 C 0.485(2) 0.0333(16) 0.8414(12) 0.042(5) Uani 0.420(14) 1 d . U P A 1
C85 C 0.4945(17) -0.0022(10) 0.8975(8) 0.051(4) Uani 0.420(14) 1 d . U P A 1
H85 H 0.433488 0.004795 0.931218 0.061 Uiso 0.420(14) 1 calc R U P A 1
C86 C 0.603(2) -0.0510(15) 0.9016(10) 0.056(5) Uani 0.420(14) 1 d . U P A 1
H86 H 0.615557 -0.074917 0.939380 0.067 Uiso 0.420(14) 1 calc R . P A 1
C87 C 0.684(2) -0.0619(13) 0.8531(10) 0.050(4) Uani 0.420(14) 1 d . U P A 1
H87 H 0.754761 -0.095913 0.855215 0.060 Uiso 0.420(14) 1 calc R U P A 1
C88 C 0.6676(17) -0.0245(11) 0.7997(9) 0.037(3) Uani 0.420(14) 1 d . U P A 1
C48 C 0.4216(5) 0.2425(4) 0.7855(3) 0.0372(14) Uani 1 1 d . . . . .
H48A H 0.453067 0.200920 0.813409 0.045 Uiso 1 1 calc R . . . .
H48B H 0.370041 0.227055 0.769381 0.045 Uiso 1 1 calc R . . . .
C49 C 0.3659(5) 0.3220(4) 0.8186(3) 0.0418(15) Uani 1 1 d . . . . .
H49A H 0.330472 0.316119 0.861989 0.050 Uiso 1 1 calc R . . . .
H49B H 0.311634 0.358394 0.797895 0.050 Uiso 1 1 calc R . . . .
C50 C 0.4621(5) 0.3499(4) 0.8132(3) 0.0379(14) Uani 1 1 d . . . . .
H50A H 0.437913 0.407745 0.818655 0.045 Uiso 1 1 calc R . . . .
H50B H 0.504205 0.323773 0.843633 0.045 Uiso 1 1 calc R . . . .
C51 C 0.5272(5) 0.3250(4) 0.7484(3) 0.0358(14) Uani 1 1 d . . . . .
H51A H 0.503936 0.367296 0.719095 0.043 Uiso 1 1 calc R . . . .
H51B H 0.605331 0.312688 0.745328 0.043 Uiso 1 1 calc R . . . .
C52 C 0.7367(5) -0.0362(4) 0.6059(3) 0.0400(15) Uani 1 1 d . . . . .
H52A H 0.680581 -0.026887 0.582683 0.048 Uiso 1 1 calc R . . . .
H52B H 0.710435 -0.054388 0.647543 0.048 Uiso 1 1 calc R . . . .
C53 C 0.8416(7) -0.0967(5) 0.5732(5) 0.077(3) Uani 1 1 d . . . . .
H53A H 0.863171 -0.142911 0.599734 0.093 Uiso 1 1 calc R . . . .
H53B H 0.833862 -0.114821 0.534810 0.093 Uiso 1 1 calc R . . . .
C54 C 0.9202(6) -0.0581(5) 0.5601(6) 0.093(4) Uani 1 1 d . . . . .
H54A H 0.982719 -0.089439 0.576986 0.112 Uiso 1 1 calc R . . . .
H54B H 0.946658 -0.055467 0.515031 0.112 Uiso 1 1 calc R . . . .
C55 C 0.8768(5) 0.0196(5) 0.5855(4) 0.065(2) Uani 1 1 d . . . . .
H55A H 0.889708 0.058253 0.553567 0.078 Uiso 1 1 calc R . . . .
H55B H 0.910643 0.022895 0.618898 0.078 Uiso 1 1 calc R . . . .
C95 C 0.1318(8) 0.7142(5) 0.8875(5) 0.072(2) Uani 1 1 d . . . . .
H95A H 0.118200 0.693653 0.929695 0.087 Uiso 1 1 calc R . . . .
H95B H 0.192863 0.673618 0.860810 0.087 Uiso 1 1 calc R . . . .
C96 C 0.1539(9) 0.7893(6) 0.8865(5) 0.088(3) Uani 1 1 d . . . . .
H96A H 0.231571 0.779706 0.882940 0.106 Uiso 1 1 calc R . . . .
H96B H 0.110081 0.822069 0.923503 0.106 Uiso 1 1 calc R . . . .
C97 C 0.1187(10) 0.8274(6) 0.8281(6) 0.100(4) Uani 1 1 d . . . . .
H97A H 0.089602 0.885463 0.832865 0.120 Uiso 1 1 calc R . . . .
H97B H 0.181847 0.813387 0.792336 0.120 Uiso 1 1 calc R . . . .
O5 O 0.0403(10) 0.8008(7) 0.8184(7) 0.195(6) Uani 1 1 d . . . . .
C99 C 0.0329(10) 0.7381(7) 0.8632(8) 0.128(5) Uani 1 1 d . . . . .
H99A H 0.029350 0.692569 0.843104 0.154 Uiso 1 1 calc R . . . .
H99B H -0.032911 0.757735 0.896918 0.154 Uiso 1 1 calc R . . . .
C83A C 0.6244(13) 0.0132(8) 0.7777(6) 0.035(3) Uani 0.580(14) 1 d . U P A 2
F22A F 0.8044(8) -0.0326(4) 0.7239(4) 0.043(2) Uani 0.580(14) 1 d . U P A 2
C88A C 0.7280(17) -0.0326(10) 0.7772(8) 0.040(3) Uani 0.580(14) 1 d . U P A 2
C84A C 0.5507(14) 0.0133(9) 0.8334(6) 0.049(3) Uani 0.580(14) 1 d . U P A 2
F21A F 0.4445(11) 0.0589(7) 0.8402(4) 0.061(3) Uani 0.580(14) 1 d . U P A 2
C85A C 0.5794(16) -0.0319(11) 0.8848(8) 0.059(4) Uani 0.580(14) 1 d . U P A 2
H85A H 0.526768 -0.032191 0.921681 0.071 Uiso 0.580(14) 1 calc R U P A 2
C86A C 0.6872(16) -0.0751(11) 0.8784(8) 0.063(4) Uani 0.580(14) 1 d . U P A 2
H86A H 0.709712 -0.105600 0.911972 0.076 Uiso 0.580(14) 1 calc R U P A 2
C87A C 0.7648(13) -0.0756(8) 0.8240(6) 0.053(3) Uani 0.580(14) 1 d . U P A 2
H87A H 0.839510 -0.104641 0.820042 0.063 Uiso 0.580(14) 1 calc R U P A 2
C106 C -0.0455(16) 0.3434(13) 0.9252(11) 0.088(5) Uani 0.5 1 d . U P B 1
H10A H -0.078782 0.379080 0.961470 0.105 Uiso 0.5 1 calc R . P B 1
H10B H -0.078852 0.368182 0.890961 0.105 Uiso 0.5 1 calc R . P B 1
C105 C 0.1261(16) 0.2504(12) 0.8853(10) 0.084(5) Uani 0.5 1 d . U P B 1
H10C H 0.187372 0.225850 0.904865 0.101 Uiso 0.5 1 calc R . P B 1
H10D H 0.155836 0.252559 0.840519 0.101 Uiso 0.5 1 calc R . P B 1
O7 O 0.0553(15) 0.2034(10) 0.8974(8) 0.121(5) Uani 0.5 1 d . U P B 1
C104 C 0.0693(17) 0.3241(13) 0.9080(11) 0.098(5) Uani 0.5 1 d . U P B 1
H10E H 0.086894 0.362154 0.876807 0.117 Uiso 0.5 1 calc R . P B 1
H10F H 0.093727 0.330890 0.944473 0.117 Uiso 0.5 1 calc R . P B 1
C107 C -0.0547(17) 0.2735(13) 0.9381(8) 0.085(4) Uani 0.5 1 d . U P B 1
H10G H -0.120652 0.271974 0.927836 0.102 Uiso 0.5 1 calc R . P B 1
H10H H -0.061341 0.263421 0.982543 0.102 Uiso 0.5 1 calc R . P B 1
C110 C 0.2620(12) 0.0169(11) 0.9831(7) 0.079(5) Uani 0.5 1 d D U P C 2
H11A H 0.284207 -0.021175 1.015334 0.094 Uiso 0.5 1 calc R . P C 2
H11B H 0.318665 0.040727 0.966314 0.094 Uiso 0.5 1 calc R . P C 2
C109 C 0.1704(15) 0.0695(11) 1.0037(9) 0.083(5) Uani 0.5 1 d D U P C 2
H10I H 0.159396 0.116284 0.976985 0.100 Uiso 0.5 1 calc R . P C 2
H10J H 0.163702 0.086032 1.045876 0.100 Uiso 0.5 1 calc R . P C 2
O8 O 0.0919(13) 0.0297(13) 1.0032(9) 0.154(6) Uani 0.5 1 d D U P C 2
C111 C 0.1370(17) 0.0015(18) 0.9324(11) 0.137(8) Uani 0.5 1 d D U P C 2
H11C H 0.117815 -0.043737 0.923495 0.165 Uiso 0.5 1 calc R . P C 2
H11D H 0.116906 0.044836 0.903230 0.165 Uiso 0.5 1 calc R . P C 2
C108 C 0.2424(18) -0.0191(16) 0.9368(12) 0.124(7) Uani 0.5 1 d D U P C 2
H10K H 0.285557 -0.007682 0.897028 0.149 Uiso 0.5 1 calc R . P C 2
H10L H 0.270168 -0.076828 0.942690 0.149 Uiso 0.5 1 calc R . P C 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 2.475(4) . ?
Nd1 O2 2.504(4) . ?
Nd1 N1 2.572(5) . ?
Nd1 N2 2.565(5) . ?
Nd1 N3 2.519(5) . ?
Nd1 N4 2.555(5) . ?
Nd1 N5 2.617(4) . ?
Nd1 N6 2.543(5) . ?
F4 C21 1.370(9) . ?
F3 C17 1.362(11) . ?
F2 C15 1.359(8) . ?
F1 C11 1.379(8) . ?
F7 C30 1.343(9) . ?
F8 C34 1.368(9) . ?
F5 C24 1.374(7) . ?
F6 C28 1.371(7) . ?
F11 C43 1.352(7) . ?
F12 C47 1.363(7) . ?
F9 C37 1.360(7) . ?
F10 C41 1.357(7) . ?
O1 C1 1.446(8) . ?
O1 C4 1.449(7) . ?
O2 C5 1.459(7) . ?
O2 C8 1.452(7) . ?
N1 C16 1.405(7) . ?
N1 C9 1.315(7) . ?
N2 C9 1.316(7) . ?
N2 C10 1.400(8) . ?
N3 C29 1.404(7) . ?
N3 C22 1.326(7) . ?
N4 C22 1.326(7) . ?
N4 C23 1.405(7) . ?
N5 C42 1.406(7) . ?
N5 C35 1.314(7) . ?
N6 C35 1.325(7) . ?
N6 C36 1.401(7) . ?
C17 C18 1.386(11) . ?
C17 C16 1.393(11) . ?
C18 C19 1.322(16) . ?
C19 C20 1.371(15) . ?
C20 C21 1.386(10) . ?
C21 C16 1.357(10) . ?
C10 C11 1.386(9) . ?
C10 C15 1.402(10) . ?
C11 C12 1.354(10) . ?
C12 C13 1.376(12) . ?
C13 C14 1.374(12) . ?
C14 C15 1.370(10) . ?
C30 C31 1.409(10) . ?
C30 C29 1.390(9) . ?
C31 C32 1.370(14) . ?
C32 C33 1.352(14) . ?
C33 C34 1.383(10) . ?
C34 C29 1.383(9) . ?
C23 C24 1.398(8) . ?
C23 C28 1.388(9) . ?
C24 C25 1.378(9) . ?
C25 C26 1.385(10) . ?
C26 C27 1.384(10) . ?
C27 C28 1.376(9) . ?
C43 C44 1.374(8) . ?
C43 C42 1.394(8) . ?
C44 C45 1.392(9) . ?
C45 C46 1.374(9) . ?
C46 C47 1.374(8) . ?
C47 C42 1.399(8) . ?
C36 C37 1.396(8) . ?
C36 C41 1.397(8) . ?
C37 C38 1.363(9) . ?
C38 C39 1.396(10) . ?
C39 C40 1.386(9) . ?
C40 C41 1.369(9) . ?
C1 C2 1.451(10) . ?
C2 C3 1.504(9) . ?
C3 C4 1.521(8) . ?
C5 C6 1.545(8) . ?
C6 C7 1.486(9) . ?
C7 C8 1.518(8) . ?
Nd2 O3 2.481(4) . ?
Nd2 O4 2.477(4) . ?
Nd2 N7 2.527(5) . ?
Nd2 N8 2.569(4) . ?
Nd2 N9 2.607(5) . ?
Nd2 N10 2.541(5) . ?
Nd2 N11 2.514(5) . ?
Nd2 N12 2.608(5) . ?
F15 C64 1.355(6) . ?
F16 C68 1.369(7) . ?
F14 C62 1.364(7) . ?
F13 C58 1.364(7) . ?
F19 C77 1.372(7) . ?
F20 C81 1.359(7) . ?
F18 C75 1.361(7) . ?
F17 C71 1.357(7) . ?
F23 C90 1.342(8) . ?
F24 C94 1.347(10) . ?
F21 C84 1.40(3) . ?
F22 C88 1.37(2) . ?
O3 C48 1.451(7) . ?
O3 C51 1.462(7) . ?
O4 C52 1.447(7) . ?
O4 C55 1.467(8) . ?
N7 C63 1.416(7) . ?
N7 C56 1.324(7) . ?
N8 C56 1.321(7) . ?
N8 C57 1.400(7) . ?
N9 C76 1.413(7) . ?
N9 C69 1.319(7) . ?
N10 C69 1.318(7) . ?
N10 C70 1.394(7) . ?
N11 C89 1.404(8) . ?
N11 C82 1.322(8) . ?
N12 C82 1.315(9) . ?
N12 C83 1.433(18) . ?
N12 C83A 1.444(15) . ?
C64 C65 1.379(8) . ?
C64 C63 1.380(8) . ?
C65 C66 1.372(9) . ?
C66 C67 1.368(9) . ?
C67 C68 1.376(9) . ?
C68 C63 1.380(8) . ?
C57 C58 1.377(8) . ?
C57 C62 1.395(8) . ?
C58 C59 1.382(9) . ?
C59 C60 1.403(10) . ?
C60 C61 1.379(10) . ?
C61 C62 1.381(9) . ?
C80 C79 1.382(9) . ?
C80 C81 1.372(8) . ?
C79 C78 1.381(9) . ?
C78 C77 1.382(8) . ?
C77 C76 1.391(8) . ?
C76 C81 1.396(8) . ?
C70 C71 1.409(8) . ?
C70 C75 1.400(8) . ?
C71 C72 1.378(8) . ?
C72 C73 1.377(9) . ?
C73 C74 1.396(9) . ?
C74 C75 1.375(8) . ?
C93 C92 1.370(14) . ?
C93 C94 1.382(12) . ?
C92 C91 1.387(12) . ?
C91 C90 1.382(9) . ?
C90 C89 1.380(10) . ?
C89 C94 1.392(9) . ?
C83 C84 1.41(3) . ?
C83 C88 1.37(2) . ?
C84 C85 1.39(3) . ?
C85 C86 1.46(3) . ?
C86 C87 1.31(3) . ?
C87 C88 1.36(3) . ?
C48 C49 1.524(9) . ?
C49 C50 1.532(9) . ?
C50 C51 1.511(8) . ?
C52 C53 1.509(10) . ?
C53 C54 1.430(12) . ?
C54 C55 1.425(10) . ?
C95 C96 1.489(12) . ?
C95 C99 1.490(15) . ?
C96 C97 1.543(14) . ?
C97 O5 1.379(13) . ?
O5 C99 1.471(14) . ?
C83A C88A 1.36(2) . ?
C83A C84A 1.394(19) . ?
F22A C88A 1.375(19) . ?
C88A C87A 1.35(2) . ?
C84A F21A 1.365(17) . ?
C84A C85A 1.42(2) . ?
C85A C86A 1.38(3) . ?
C86A C87A 1.40(2) . ?
C106 C104 1.43(3) . ?
C106 C107 1.32(3) . ?
C105 O7 1.46(2) . ?
C105 C104 1.35(3) . ?
O7 C107 1.69(3) . ?
C110 C109 1.27(2) . ?
C110 C108 1.39(2) . ?
C109 O8 1.482(16) . ?
O8 C111 1.611(17) . ?
C111 C108 1.375(17) . ?

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 143.66(14) . . ?
O1 Nd1 N1 84.11(14) . . ?
O1 Nd1 N2 78.04(15) . . ?
O1 Nd1 N3 133.16(14) . . ?
O1 Nd1 N4 81.52(15) . . ?
O1 Nd1 N5 77.77(13) . . ?
O1 Nd1 N6 98.19(14) . . ?
O2 Nd1 N1 105.58(14) . . ?
O2 Nd1 N2 80.90(14) . . ?
O2 Nd1 N3 83.17(14) . . ?
O2 Nd1 N4 134.19(15) . . ?
O2 Nd1 N5 76.00(13) . . ?
O2 Nd1 N6 84.86(14) . . ?
N1 Nd1 N5 147.59(15) . . ?
N2 Nd1 N1 52.15(15) . . ?
N2 Nd1 N5 97.46(15) . . ?
N3 Nd1 N1 79.74(15) . . ?
N3 Nd1 N2 121.68(15) . . ?
N3 Nd1 N4 52.61(15) . . ?
N3 Nd1 N5 131.80(15) . . ?
N3 Nd1 N6 83.79(15) . . ?
N4 Nd1 N1 80.27(15) . . ?
N4 Nd1 N2 129.46(15) . . ?
N4 Nd1 N5 122.49(15) . . ?
N6 Nd1 N1 159.18(14) . . ?
N6 Nd1 N2 148.63(14) . . ?
N6 Nd1 N4 79.62(15) . . ?
N6 Nd1 N5 51.79(15) . . ?
C1 O1 Nd1 123.9(4) . . ?
C1 O1 C4 107.7(5) . . ?
C4 O1 Nd1 127.6(3) . . ?
C5 O2 Nd1 128.0(3) . . ?
C8 O2 Nd1 121.7(3) . . ?
C8 O2 C5 109.7(4) . . ?
C16 N1 Nd1 146.6(4) . . ?
C9 N1 Nd1 94.3(3) . . ?
C9 N1 C16 117.1(5) . . ?
C9 N2 Nd1 94.6(4) . . ?
C9 N2 C10 118.9(5) . . ?
C10 N2 Nd1 145.4(4) . . ?
C29 N3 Nd1 141.8(4) . . ?
C22 N3 Nd1 96.5(4) . . ?
C22 N3 C29 121.1(5) . . ?
C22 N4 Nd1 94.9(3) . . ?
C22 N4 C23 119.3(5) . . ?
C23 N4 Nd1 145.7(4) . . ?
C42 N5 Nd1 146.9(4) . . ?
C35 N5 Nd1 93.4(3) . . ?
C35 N5 C42 118.0(5) . . ?
C35 N6 Nd1 96.5(3) . . ?
C35 N6 C36 118.9(5) . . ?
C36 N6 Nd1 140.9(3) . . ?
F3 C17 C18 118.9(9) . . ?
F3 C17 C16 118.1(6) . . ?
C18 C17 C16 123.0(10) . . ?
C19 C18 C17 119.3(10) . . ?
C18 C19 C20 121.7(8) . . ?
C19 C20 C21 116.9(9) . . ?
F4 C21 C20 118.1(8) . . ?
C16 C21 F4 116.5(6) . . ?
C16 C21 C20 125.3(8) . . ?
C17 C16 N1 123.3(7) . . ?
C21 C16 N1 122.9(6) . . ?
C21 C16 C17 113.8(6) . . ?
N1 C9 N2 118.2(5) . . ?
N2 C10 C15 124.9(6) . . ?
C11 C10 N2 121.7(6) . . ?
C11 C10 C15 113.1(6) . . ?
F1 C11 C10 116.0(6) . . ?
C12 C11 F1 118.7(7) . . ?
C12 C11 C10 125.2(8) . . ?
C11 C12 C13 118.5(8) . . ?
C14 C13 C12 120.6(7) . . ?
C15 C14 C13 118.4(8) . . ?
F2 C15 C10 117.5(6) . . ?
F2 C15 C14 118.2(7) . . ?
C14 C15 C10 124.2(8) . . ?
F7 C30 C31 119.6(7) . . ?
F7 C30 C29 118.5(6) . . ?
C29 C30 C31 121.9(8) . . ?
C32 C31 C30 119.7(9) . . ?
C33 C32 C31 119.7(8) . . ?
C32 C33 C34 120.0(9) . . ?
F8 C34 C33 117.6(8) . . ?
F8 C34 C29 118.9(6) . . ?
C33 C34 C29 123.5(8) . . ?
C30 C29 N3 118.2(6) . . ?
C34 C29 N3 126.6(6) . . ?
C34 C29 C30 115.2(6) . . ?
N3 C22 N4 116.0(5) . . ?
C24 C23 N4 126.9(6) . . ?
C28 C23 N4 120.4(5) . . ?
C28 C23 C24 112.5(5) . . ?
F5 C24 C23 117.7(5) . . ?
F5 C24 C25 118.0(6) . . ?
C25 C24 C23 124.2(6) . . ?
C24 C25 C26 119.8(6) . . ?
C27 C26 C25 119.1(6) . . ?
C28 C27 C26 118.2(7) . . ?
F6 C28 C23 117.0(5) . . ?
F6 C28 C27 116.7(6) . . ?
C27 C28 C23 126.3(6) . . ?
F11 C43 C44 118.4(6) . . ?
F11 C43 C42 117.3(5) . . ?
C44 C43 C42 124.3(6) . . ?
C43 C44 C45 118.4(6) . . ?
C46 C45 C44 120.4(6) . . ?
C47 C46 C45 118.6(6) . . ?
F12 C47 C46 117.9(5) . . ?
F12 C47 C42 117.7(5) . . ?
C46 C47 C42 124.4(6) . . ?
C43 C42 N5 120.5(5) . . ?
C43 C42 C47 113.8(5) . . ?
C47 C42 N5 125.6(5) . . ?
N5 C35 N6 117.4(5) . . ?
C37 C36 N6 124.8(5) . . ?
C37 C36 C41 114.1(5) . . ?
C41 C36 N6 121.0(5) . . ?
F9 C37 C36 117.5(5) . . ?
F9 C37 C38 117.7(6) . . ?
C38 C37 C36 124.7(6) . . ?
C37 C38 C39 118.4(6) . . ?
C40 C39 C38 119.6(6) . . ?
C41 C40 C39 119.3(6) . . ?
F10 C41 C36 117.4(5) . . ?
F10 C41 C40 118.8(5) . . ?
C40 C41 C36 123.7(6) . . ?
O1 C1 C2 107.9(6) . . ?
C1 C2 C3 107.5(6) . . ?
C2 C3 C4 101.8(5) . . ?
O1 C4 C3 105.3(4) . . ?
O2 C5 C6 104.7(5) . . ?
C7 C6 C5 103.1(5) . . ?
C6 C7 C8 102.6(5) . . ?
O2 C8 C7 104.1(5) . . ?
O3 Nd2 N7 89.41(14) . . ?
O3 Nd2 N8 79.59(13) . . ?
O3 Nd2 N9 128.40(14) . . ?
O3 Nd2 N10 77.39(14) . . ?
O3 Nd2 N11 86.44(14) . . ?
O3 Nd2 N12 79.46(16) . . ?
O4 Nd2 O3 151.34(14) . . ?
O4 Nd2 N7 99.08(15) . . ?
O4 Nd2 N8 84.06(14) . . ?
O4 Nd2 N9 80.25(15) . . ?
O4 Nd2 N10 130.61(14) . . ?
O4 Nd2 N11 89.00(15) . . ?
O4 Nd2 N12 75.45(17) . . ?
N7 Nd2 N8 52.44(15) . . ?
N7 Nd2 N9 76.41(15) . . ?
N7 Nd2 N10 83.01(15) . . ?
N7 Nd2 N12 136.01(16) . . ?
N8 Nd2 N9 122.82(15) . . ?
N8 Nd2 N12 83.62(16) . . ?
N9 Nd2 N12 141.79(15) . . ?
N10 Nd2 N8 129.56(15) . . ?
N10 Nd2 N9 52.02(14) . . ?
N10 Nd2 N12 133.88(18) . . ?
N11 Nd2 N7 169.71(16) . . ?
N11 Nd2 N8 135.52(15) . . ?
N11 Nd2 N9 98.89(15) . . ?
N11 Nd2 N10 86.89(16) . . ?
N11 Nd2 N12 52.22(17) . . ?
C48 O3 Nd2 128.8(3) . . ?
C48 O3 C51 109.8(4) . . ?
C51 O3 Nd2 120.6(3) . . ?
C52 O4 Nd2 125.9(3) . . ?
C52 O4 C55 109.7(5) . . ?
C55 O4 Nd2 124.4(4) . . ?
C63 N7 Nd2 142.7(3) . . ?
C56 N7 Nd2 95.7(3) . . ?
C56 N7 C63 119.2(5) . . ?
C56 N8 Nd2 93.9(3) . . ?
C56 N8 C57 118.7(5) . . ?
C57 N8 Nd2 146.2(4) . . ?
C76 N9 Nd2 149.0(4) . . ?
C69 N9 Nd2 93.5(3) . . ?
C69 N9 C76 117.2(5) . . ?
C69 N10 Nd2 96.5(3) . . ?
C69 N10 C70 119.5(5) . . ?
C70 N10 Nd2 143.5(3) . . ?
C89 N11 Nd2 142.7(4) . . ?
C82 N11 Nd2 97.1(4) . . ?
C82 N11 C89 119.7(5) . . ?
C82 N12 Nd2 93.0(4) . . ?
C82 N12 C83 106.6(9) . . ?
C82 N12 C83A 127.2(8) . . ?
C83 N12 Nd2 156.4(7) . . ?
C83A N12 Nd2 139.4(7) . . ?
F15 C64 C65 119.1(5) . . ?
F15 C64 C63 117.9(5) . . ?
C65 C64 C63 122.9(6) . . ?
C66 C65 C64 118.9(6) . . ?
C67 C66 C65 120.4(6) . . ?
C66 C67 C68 118.9(6) . . ?
F16 C68 C67 119.0(6) . . ?
F16 C68 C63 117.7(5) . . ?
C67 C68 C63 123.3(6) . . ?
C64 C63 N7 120.5(5) . . ?
C64 C63 C68 115.5(5) . . ?
C68 C63 N7 123.9(6) . . ?
N8 C56 N7 116.7(5) . . ?
C58 C57 N8 121.5(5) . . ?
C58 C57 C62 113.9(5) . . ?
C62 C57 N8 124.6(5) . . ?
F13 C58 C57 117.5(5) . . ?
F13 C58 C59 116.9(6) . . ?
C57 C58 C59 125.6(6) . . ?
C58 C59 C60 117.2(6) . . ?
C61 C60 C59 120.5(6) . . ?
C60 C61 C62 118.5(6) . . ?
F14 C62 C57 117.6(5) . . ?
F14 C62 C61 118.1(6) . . ?
C61 C62 C57 124.3(6) . . ?
C81 C80 C79 119.1(6) . . ?
C78 C79 C80 119.3(6) . . ?
C79 C78 C77 119.0(6) . . ?
F19 C77 C78 117.0(5) . . ?
F19 C77 C76 118.5(5) . . ?
C78 C77 C76 124.6(6) . . ?
C77 C76 N9 125.8(5) . . ?
C77 C76 C81 113.1(5) . . ?
C81 C76 N9 121.1(5) . . ?
F20 C81 C80 118.4(5) . . ?
F20 C81 C76 116.8(5) . . ?
C80 C81 C76 124.8(6) . . ?
N10 C69 N9 117.9(5) . . ?
N10 C70 C71 121.0(5) . . ?
N10 C70 C75 125.7(5) . . ?
C75 C70 C71 113.3(5) . . ?
F17 C71 C70 117.2(5) . . ?
F17 C71 C72 118.5(5) . . ?
C72 C71 C70 124.2(6) . . ?
C73 C72 C71 119.3(6) . . ?
C72 C73 C74 119.8(6) . . ?
C75 C74 C73 118.7(6) . . ?
F18 C75 C70 117.9(5) . . ?
F18 C75 C74 117.4(5) . . ?
C74 C75 C70 124.7(6) . . ?
C92 C93 C94 120.1(8) . . ?
C93 C92 C91 119.8(7) . . ?
C90 C91 C92 118.2(8) . . ?
F23 C90 C91 118.2(7) . . ?
F23 C90 C89 117.6(5) . . ?
C89 C90 C91 124.2(7) . . ?
C90 C89 N11 120.9(6) . . ?
C90 C89 C94 115.2(6) . . ?
C94 C89 N11 123.8(6) . . ?
F24 C94 C93 118.9(7) . . ?
F24 C94 C89 118.6(7) . . ?
C93 C94 C89 122.4(8) . . ?
N12 C82 N11 117.6(6) . . ?
C84 C83 N12 133.5(17) . . ?
C88 C83 N12 114.7(16) . . ?
C88 C83 C84 111.5(18) . . ?
F21 C84 C83 117(2) . . ?
C85 C84 F21 117(2) . . ?
C85 C84 C83 126(2) . . ?
C84 C85 C86 116(2) . . ?
C87 C86 C85 120(2) . . ?
C86 C87 C88 120(2) . . ?
F22 C88 C83 116.8(16) . . ?
C87 C88 F22 116.1(18) . . ?
C87 C88 C83 127.1(19) . . ?
O3 C48 C49 104.4(5) . . ?
C48 C49 C50 101.2(5) . . ?
C51 C50 C49 102.4(5) . . ?
O3 C51 C50 105.3(5) . . ?
O4 C52 C53 106.1(6) . . ?
C54 C53 C52 106.0(7) . . ?
C55 C54 C53 111.9(7) . . ?
C54 C55 O4 105.7(6) . . ?
C96 C95 C99 102.7(9) . . ?
C95 C96 C97 100.7(9) . . ?
O5 C97 C96 109.4(10) . . ?
C97 O5 C99 106.9(9) . . ?
O5 C99 C95 106.8(9) . . ?
C88A C83A N12 130.3(13) . . ?
C88A C83A C84A 113.9(15) . . ?
C84A C83A N12 115.7(13) . . ?
C83A C88A F22A 116.1(14) . . ?
C87A C88A C83A 127.4(18) . . ?
C87A C88A F22A 116.4(17) . . ?
C83A C84A C85A 123.7(16) . . ?
F21A C84A C83A 119.4(13) . . ?
F21A C84A C85A 116.9(14) . . ?
C86A C85A C84A 116.5(17) . . ?
C85A C86A C87A 122.0(17) . . ?
C88A C87A C86A 116.5(17) . . ?
C107 C106 C104 101.6(19) . . ?
C104 C105 O7 109.4(19) . . ?
C105 O7 C107 96.2(15) . . ?
C105 C104 C106 115(2) . . ?
C106 C107 O7 109.7(17) . . ?
C109 C110 C108 102.5(14) . . ?
C110 C109 O8 103.7(15) . . ?
C109 O8 C111 96.9(14) . . ?
C108 C111 O8 91.4(15) . . ?
C111 C108 C110 117.6(18) . . ?

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 178.9(5) . . . . ?
Nd1 O1 C4 C3 -163.4(4) . . . . ?
Nd1 O2 C5 C6 168.1(4) . . . . ?
Nd1 O2 C8 C7 167.2(4) . . . . ?
Nd1 N1 C16 C17 -104.1(8) . . . . ?
Nd1 N1 C16 C21 73.6(10) . . . . ?
Nd1 N1 C9 N2 -8.9(6) . . . . ?
Nd1 N2 C9 N1 9.0(6) . . . . ?
Nd1 N2 C10 C11 -58.2(9) . . . . ?
Nd1 N2 C10 C15 115.5(7) . . . . ?
Nd1 N3 C29 C30 -42.2(8) . . . . ?
Nd1 N3 C29 C34 135.3(6) . . . . ?
Nd1 N3 C22 N4 0.5(5) . . . . ?
Nd1 N4 C22 N3 -0.5(5) . . . . ?
Nd1 N4 C23 C24 133.2(7) . . . . ?
Nd1 N4 C23 C28 -41.4(10) . . . . ?
Nd1 N5 C42 C43 -56.3(8) . . . . ?
Nd1 N5 C42 C47 118.6(7) . . . . ?
Nd1 N5 C35 N6 9.0(5) . . . . ?
Nd1 N6 C35 N5 -9.3(5) . . . . ?
Nd1 N6 C36 C37 -105.1(6) . . . . ?
Nd1 N6 C36 C41 71.3(7) . . . . ?
F4 C21 C16 N1 3.8(10) . . . . ?
F4 C21 C16 C17 -178.3(6) . . . . ?
F3 C17 C18 C19 179.3(9) . . . . ?
F3 C17 C16 N1 -0.7(11) . . . . ?
F3 C17 C16 C21 -178.6(7) . . . . ?
F1 C11 C12 C13 179.8(6) . . . . ?
F7 C30 C31 C32 -178.6(6) . . . . ?
F7 C30 C29 N3 -5.7(8) . . . . ?
F7 C30 C29 C34 176.6(5) . . . . ?
F8 C34 C29 N3 2.9(9) . . . . ?
F8 C34 C29 C30 -179.5(5) . . . . ?
F5 C24 C25 C26 -178.2(7) . . . . ?
F11 C43 C44 C45 -178.0(5) . . . . ?
F11 C43 C42 N5 -5.8(8) . . . . ?
F11 C43 C42 C47 178.7(5) . . . . ?
F12 C47 C42 N5 2.5(8) . . . . ?
F12 C47 C42 C43 177.7(5) . . . . ?
F9 C37 C38 C39 -179.9(5) . . . . ?
O1 C1 C2 C3 -9.9(10) . . . . ?
O2 C5 C6 C7 26.2(7) . . . . ?
N2 C10 C11 F1 -6.1(8) . . . . ?
N2 C10 C11 C12 173.1(6) . . . . ?
N2 C10 C15 F2 4.4(9) . . . . ?
N2 C10 C15 C14 -173.3(6) . . . . ?
N4 C23 C24 F5 2.0(11) . . . . ?
N4 C23 C24 C25 -175.7(7) . . . . ?
N4 C23 C28 F6 -6.1(10) . . . . ?
N4 C23 C28 C27 176.7(7) . . . . ?
N6 C36 C37 F9 -5.6(8) . . . . ?
N6 C36 C37 C38 173.6(5) . . . . ?
N6 C36 C41 F10 7.5(7) . . . . ?
N6 C36 C41 C40 -173.7(5) . . . . ?
C17 C18 C19 C20 0.9(16) . . . . ?
C18 C17 C16 N1 -179.1(7) . . . . ?
C18 C17 C16 C21 3.0(11) . . . . ?
C18 C19 C20 C21 -0.4(14) . . . . ?
C19 C20 C21 F4 177.1(7) . . . . ?
C19 C20 C21 C16 1.4(13) . . . . ?
C20 C21 C16 N1 179.6(7) . . . . ?
C20 C21 C16 C17 -2.5(11) . . . . ?
C16 N1 C9 N2 -177.0(6) . . . . ?
C16 C17 C18 C19 -2.3(14) . . . . ?
C9 N1 C16 C17 53.9(9) . . . . ?
C9 N1 C16 C21 -128.4(7) . . . . ?
C9 N2 C10 C11 137.8(6) . . . . ?
C9 N2 C10 C15 -48.4(8) . . . . ?
C10 N2 C9 N1 179.9(5) . . . . ?
C10 C11 C12 C13 0.6(10) . . . . ?
C11 C10 C15 F2 178.6(5) . . . . ?
C11 C10 C15 C14 0.9(9) . . . . ?
C11 C12 C13 C14 0.7(10) . . . . ?
C12 C13 C14 C15 -1.0(10) . . . . ?
C13 C14 C15 F2 -177.5(6) . . . . ?
C13 C14 C15 C10 0.2(10) . . . . ?
C15 C10 C11 F1 179.5(5) . . . . ?
C15 C10 C11 C12 -1.3(9) . . . . ?
C30 C31 C32 C33 1.2(10) . . . . ?
C31 C30 C29 N3 175.5(5) . . . . ?
C31 C30 C29 C34 -2.3(8) . . . . ?
C31 C32 C33 C34 -0.3(10) . . . . ?
C32 C33 C34 F8 -179.3(6) . . . . ?
C32 C33 C34 C29 -2.0(10) . . . . ?
C33 C34 C29 N3 -174.4(5) . . . . ?
C33 C34 C29 C30 3.2(9) . . . . ?
C29 N3 C22 N4 173.7(5) . . . . ?
C29 C30 C31 C32 0.2(10) . . . . ?
C22 N3 C29 C30 148.8(5) . . . . ?
C22 N3 C29 C34 -33.8(8) . . . . ?
C22 N4 C23 C24 -41.5(9) . . . . ?
C22 N4 C23 C28 143.9(6) . . . . ?
C23 N4 C22 N3 176.5(5) . . . . ?
C23 C24 C25 C26 -0.5(13) . . . . ?
C24 C23 C28 F6 178.6(6) . . . . ?
C24 C23 C28 C27 1.4(11) . . . . ?
C24 C25 C26 C27 1.4(13) . . . . ?
C25 C26 C27 C28 -0.9(13) . . . . ?
C26 C27 C28 F6 -177.8(7) . . . . ?
C26 C27 C28 C23 -0.6(13) . . . . ?
C28 C23 C24 F5 176.9(6) . . . . ?
C28 C23 C24 C25 -0.8(11) . . . . ?
C43 C44 C45 C46 0.1(9) . . . . ?
C44 C43 C42 N5 175.0(5) . . . . ?
C44 C43 C42 C47 -0.5(8) . . . . ?
C44 C45 C46 C47 -2.1(9) . . . . ?
C45 C46 C47 F12 -176.4(5) . . . . ?
C45 C46 C47 C42 3.0(9) . . . . ?
C46 C47 C42 N5 -176.9(5) . . . . ?
C46 C47 C42 C43 -1.7(8) . . . . ?
C42 N5 C35 N6 178.3(5) . . . . ?
C42 C43 C44 C45 1.2(9) . . . . ?
C35 N5 C42 C43 143.5(5) . . . . ?
C35 N5 C42 C47 -41.6(7) . . . . ?
C35 N6 C36 C37 47.2(7) . . . . ?
C35 N6 C36 C41 -136.4(5) . . . . ?
C36 N6 C35 N5 -172.2(5) . . . . ?
C36 C37 C38 C39 0.9(9) . . . . ?
C37 C36 C41 F10 -175.7(4) . . . . ?
C37 C36 C41 C40 3.0(8) . . . . ?
C37 C38 C39 C40 1.4(9) . . . . ?
C38 C39 C40 C41 -1.4(9) . . . . ?
C39 C40 C41 F10 177.7(5) . . . . ?
C39 C40 C41 C36 -1.0(9) . . . . ?
C41 C36 C37 F9 177.7(5) . . . . ?
C41 C36 C37 C38 -3.0(8) . . . . ?
C1 O1 C4 C3 26.5(8) . . . . ?
C1 C2 C3 C4 25.0(9) . . . . ?
C2 C3 C4 O1 -31.2(7) . . . . ?
C4 O1 C1 C2 -10.6(9) . . . . ?
C5 O2 C8 C7 -21.1(6) . . . . ?
C5 C6 C7 C8 -38.6(7) . . . . ?
C6 C7 C8 O2 37.3(6) . . . . ?
C8 O2 C5 C6 -2.9(6) . . . . ?
Nd2 O3 C48 C49 -172.5(3) . . . . ?
Nd2 O3 C51 C50 -162.7(4) . . . . ?
Nd2 O4 C52 C53 175.0(5) . . . . ?
Nd2 O4 C55 C54 -172.4(6) . . . . ?
Nd2 N7 C63 C64 79.9(7) . . . . ?
Nd2 N7 C63 C68 -97.2(7) . . . . ?
Nd2 N7 C56 N8 -11.1(5) . . . . ?
Nd2 N8 C56 N7 10.8(5) . . . . ?
Nd2 N8 C57 C58 -63.3(9) . . . . ?
Nd2 N8 C57 C62 114.7(7) . . . . ?
Nd2 N9 C76 C77 -128.1(7) . . . . ?
Nd2 N9 C76 C81 50.2(9) . . . . ?
Nd2 N9 C69 N10 -3.6(5) . . . . ?
Nd2 N10 C69 N9 3.7(5) . . . . ?
Nd2 N10 C70 C71 -49.0(8) . . . . ?
Nd2 N10 C70 C75 129.1(6) . . . . ?
Nd2 N11 C89 C90 51.9(9) . . . . ?
Nd2 N11 C89 C94 -126.0(7) . . . . ?
Nd2 N11 C82 N12 -2.8(6) . . . . ?
Nd2 N12 C82 N11 2.7(6) . . . . ?
Nd2 N12 C83 C84 98(3) . . . . ?
Nd2 N12 C83 C88 -75(3) . . . . ?
Nd2 N12 C83A C88A -42(2) . . . . ?
Nd2 N12 C83A C84A 135.7(10) . . . . ?
F15 C64 C65 C66 177.4(5) . . . . ?
F15 C64 C63 N7 5.3(7) . . . . ?
F15 C64 C63 C68 -177.4(5) . . . . ?
F16 C68 C63 N7 -3.5(8) . . . . ?
F16 C68 C63 C64 179.2(5) . . . . ?
F13 C58 C59 C60 -177.8(6) . . . . ?
F19 C77 C76 N9 -1.5(8) . . . . ?
F19 C77 C76 C81 -179.9(5) . . . . ?
F17 C71 C72 C73 -176.9(5) . . . . ?
F23 C90 C89 N11 2.2(9) . . . . ?
F23 C90 C89 C94 -179.7(6) . . . . ?
F21 C84 C85 C86 -176(2) . . . . ?
O3 C48 C49 C50 -36.3(6) . . . . ?
O4 C52 C53 C54 0.5(10) . . . . ?
N8 C57 C58 F13 -2.5(9) . . . . ?
N8 C57 C58 C59 179.2(6) . . . . ?
N8 C57 C62 F14 -0.6(9) . . . . ?
N8 C57 C62 C61 179.9(6) . . . . ?
N9 C76 C81 F20 4.3(8) . . . . ?
N9 C76 C81 C80 -175.6(5) . . . . ?
N10 C70 C71 F17 -5.5(7) . . . . ?
N10 C70 C71 C72 178.5(5) . . . . ?
N10 C70 C75 F18 2.1(8) . . . . ?
N10 C70 C75 C74 -177.0(5) . . . . ?
N11 C89 C94 F24 0.6(11) . . . . ?
N11 C89 C94 C93 178.9(7) . . . . ?
N12 C83 C84 F21 6(4) . . . . ?
N12 C83 C84 C85 -171.3(19) . . . . ?
N12 C83 C88 F22 -6(2) . . . . ?
N12 C83 C88 C87 172.9(17) . . . . ?
N12 C83A C88A F22A 0(2) . . . . ?
N12 C83A C88A C87A 176.6(13) . . . . ?
N12 C83A C84A F21A 0.3(17) . . . . ?
N12 C83A C84A C85A -179.6(13) . . . . ?
C64 C65 C66 C67 0.3(9) . . . . ?
C65 C64 C63 N7 -174.5(5) . . . . ?
C65 C64 C63 C68 2.8(8) . . . . ?
C65 C66 C67 C68 2.0(9) . . . . ?
C66 C67 C68 F16 178.4(5) . . . . ?
C66 C67 C68 C63 -1.9(9) . . . . ?
C67 C68 C63 N7 176.8(5) . . . . ?
C67 C68 C63 C64 -0.4(8) . . . . ?
C63 N7 C56 N8 -177.6(5) . . . . ?
C63 C64 C65 C66 -2.8(8) . . . . ?
C56 N7 C63 C64 -122.7(6) . . . . ?
C56 N7 C63 C68 60.3(7) . . . . ?
C56 N8 C57 C58 133.2(6) . . . . ?
C56 N8 C57 C62 -48.8(8) . . . . ?
C57 N8 C56 N7 -178.3(5) . . . . ?
C57 C58 C59 C60 0.5(11) . . . . ?
C58 C57 C62 F14 177.6(5) . . . . ?
C58 C57 C62 C61 -1.9(9) . . . . ?
C58 C59 C60 C61 -1.2(12) . . . . ?
C59 C60 C61 C62 0.4(12) . . . . ?
C60 C61 C62 F14 -178.2(6) . . . . ?
C60 C61 C62 C57 1.3(11) . . . . ?
C62 C57 C58 F13 179.3(5) . . . . ?
C62 C57 C58 C59 1.0(10) . . . . ?
C80 C79 C78 C77 0.8(9) . . . . ?
C79 C80 C81 F20 176.4(5) . . . . ?
C79 C80 C81 C76 -3.8(10) . . . . ?
C79 C78 C77 F19 178.1(5) . . . . ?
C79 C78 C77 C76 -1.7(9) . . . . ?
C78 C77 C76 N9 178.3(5) . . . . ?
C78 C77 C76 C81 -0.1(8) . . . . ?
C77 C76 C81 F20 -177.2(5) . . . . ?
C77 C76 C81 C80 2.9(9) . . . . ?
C76 N9 C69 N10 -178.8(5) . . . . ?
C81 C80 C79 C78 1.7(9) . . . . ?
C69 N9 C76 C77 42.6(8) . . . . ?
C69 N9 C76 C81 -139.1(6) . . . . ?
C69 N10 C70 C71 142.0(5) . . . . ?
C69 N10 C70 C75 -39.9(8) . . . . ?
C70 N10 C69 N9 177.2(5) . . . . ?
C70 C71 C72 C73 -1.0(9) . . . . ?
C71 C70 C75 F18 -179.6(5) . . . . ?
C71 C70 C75 C74 1.2(8) . . . . ?
C71 C72 C73 C74 0.4(9) . . . . ?
C72 C73 C74 C75 0.9(9) . . . . ?
C73 C74 C75 F18 179.0(5) . . . . ?
C73 C74 C75 C70 -1.8(9) . . . . ?
C75 C70 C71 F17 176.2(4) . . . . ?
C75 C70 C71 C72 0.2(8) . . . . ?
C93 C92 C91 C90 0.6(12) . . . . ?
C92 C93 C94 F24 178.5(8) . . . . ?
C92 C93 C94 C89 0.2(13) . . . . ?
C92 C91 C90 F23 179.0(7) . . . . ?
C92 C91 C90 C89 0.7(11) . . . . ?
C91 C90 C89 N11 -179.5(7) . . . . ?
C91 C90 C89 C94 -1.4(10) . . . . ?
C90 C89 C94 F24 -177.4(7) . . . . ?
C90 C89 C94 C93 0.9(11) . . . . ?
C89 N11 C82 N12 -176.4(6) . . . . ?
C94 C93 C92 C91 -1.0(12) . . . . ?
C82 N11 C89 C90 -138.6(7) . . . . ?
C82 N11 C89 C94 43.6(9) . . . . ?
C82 N12 C83 C84 -47(2) . . . . ?
C82 N12 C83 C88 140.3(13) . . . . ?
C82 N12 C83A C88A 129.4(15) . . . . ?
C82 N12 C83A C84A -53.2(14) . . . . ?
C83 N12 C82 N11 169.4(9) . . . . ?
C83 C84 C85 C86 1(4) . . . . ?
C84 C83 C88 F22 179.9(18) . . . . ?
C84 C83 C88 C87 -1(3) . . . . ?
C84 C85 C86 C87 -3(3) . . . . ?
C85 C86 C87 C88 3(3) . . . . ?
C86 C87 C88 F22 178(2) . . . . ?
C86 C87 C88 C83 -1(3) . . . . ?
C88 C83 C84 F21 178(2) . . . . ?
C88 C83 C84 C85 1(3) . . . . ?
C48 O3 C51 C50 7.5(6) . . . . ?
C48 C49 C50 C51 40.3(6) . . . . ?
C49 C50 C51 O3 -30.0(6) . . . . ?
C51 O3 C48 C49 18.5(6) . . . . ?
C52 O4 C55 C54 7.7(10) . . . . ?
C52 C53 C54 C55 4.4(13) . . . . ?
C53 C54 C55 O4 -7.5(13) . . . . ?
C55 O4 C52 C53 -5.1(8) . . . . ?
C95 C96 C97 O5 27.7(13) . . . . ?
C96 C95 C99 O5 33.0(14) . . . . ?
C96 C97 O5 C99 -7.8(16) . . . . ?
C97 O5 C99 C95 -15.6(17) . . . . ?
C99 C95 C96 C97 -35.3(12) . . . . ?
C83A N12 C82 N11 -171.5(9) . . . . ?
C83A C88A C87A C86A 2(2) . . . . ?
C83A C84A C85A C86A 3(2) . . . . ?
F22A C88A C87A C86A 179.5(14) . . . . ?
C88A C83A C84A F21A 178.2(13) . . . . ?
C88A C83A C84A C85A -2(2) . . . . ?
C84A C83A C88A F22A -177.9(13) . . . . ?
C84A C83A C88A C87A -1(2) . . . . ?
C84A C85A C86A C87A -1(3) . . . . ?
F21A C84A C85A C86A -177.4(15) . . . . ?
C85A C86A C87A C88A -1(2) . . . . ?
C105 O7 C107 C106 21(2) . . . . ?
O7 C105 C104 C106 -13(3) . . . . ?
C104 C106 C107 O7 -27(2) . . . . ?
C104 C105 O7 C107 -4(2) . . . . ?
C107 C106 C104 C105 27(3) . . . . ?
C110 C109 O8 C111 -53(2) . . . . ?
C109 C110 C108 C111 -9(4) . . . . ?
C109 O8 C111 C108 41(2) . . . . ?
O8 C111 C108 C110 -23(3) . . . . ?
C108 C110 C109 O8 39(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_p21n
_database_code_depnum_ccdc_archive 'CCDC 2024722'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2019-09-20
_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         'C54 H78 Er F N4 O'
_chemical_formula_sum            'C54 H78 Er F N4 O'
_chemical_formula_weight         985.46
_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'
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/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                   20.470(4)
_cell_length_b                   12.133(2)
_cell_length_c                   21.508(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.27(3)
_cell_angle_gamma                90
_cell_volume                     5011(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    1.719
_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            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.842
_exptl_transmission_factor_min   0.814
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60702
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.184
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.959
_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                9111
_reflns_number_total             9826
_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    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         9826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+3.2674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0696
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C48(H48), C23(H23), C3(H3), C41(H41), C27(H27), C34(H34), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C54(H54A,H54B), C52(H52A,H52B), C53(H53A,H53B)
2.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C13(H13), C44(H44), C5(H5), C45(H45), C7(H7), C6(H6), C21(H21),
 C46(H46), C30(H30), C32(H32), C31(H31), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C42(H42A,H42B,H42C), C24(H24A,H24B,H24C), C50(H50A,H50B,
 H50C), C2(H2A,H2B,H2C), C43(H43A,H43B,H43C), C10(H10A,H10B,H10C), C49(H49A,
 H49B,H49C), C25(H25A,H25B,H25C), C1(H1A,H1B,H1C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C28(H28A,H28B,
 H28C), C26(H26A,H26B,H26C)
;
_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 0.56656(2) 0.59743(2) 0.76470(2) 0.02416(5) Uani 1 1 d . . . . .
F1 F 0.66196(7) 0.53402(12) 0.77534(7) 0.0329(3) Uani 1 1 d . . . . .
O1 O 0.62281(8) 0.76642(13) 0.76060(8) 0.0310(3) Uani 1 1 d . . . . .
N1 N 0.55631(10) 0.52297(16) 0.86300(9) 0.0260(4) Uani 1 1 d . . . . .
N4 N 0.51170(10) 0.62408(16) 0.64892(9) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.48557(10) 0.47112(16) 0.69657(9) 0.0264(4) Uani 1 1 d . . . . .
N2 N 0.51710(10) 0.69737(15) 0.83208(9) 0.0263(4) Uani 1 1 d . . . . .
C38 C 0.48579(11) 0.52271(19) 0.64244(11) 0.0265(4) Uani 1 1 d . . . . .
H38 H 0.467939 0.488262 0.600233 0.032 Uiso 1 1 calc R . . . .
C13 C 0.52930(11) 0.61523(19) 0.87566(11) 0.0262(5) Uani 1 1 d . . . . .
H13 H 0.518740 0.622961 0.915112 0.031 Uiso 1 1 calc R . . . .
C4 C 0.63140(13) 0.38994(19) 0.94104(12) 0.0281(5) Uani 1 1 d . . . . .
C8 C 0.50492(12) 0.37961(19) 0.91312(11) 0.0268(5) Uani 1 1 d . . . . .
C12 C 0.56365(12) 0.43102(19) 0.90618(11) 0.0264(4) Uani 1 1 d . . . . .
C9 C 0.43050(13) 0.41385(19) 0.87268(12) 0.0293(5) Uani 1 1 d . . . . .
H9 H 0.432697 0.467996 0.838412 0.035 Uiso 1 1 calc R . . . .
C44 C 0.58653(12) 0.6852(2) 0.51730(12) 0.0319(5) Uani 1 1 d . . . . .
H44 H 0.621745 0.658432 0.501810 0.038 Uiso 1 1 calc R . . . .
C5 C 0.63835(13) 0.3024(2) 0.98476(11) 0.0320(5) Uani 1 1 d . . . . .
H5 H 0.683519 0.274934 1.008851 0.038 Uiso 1 1 calc R . . . .
C22 C 0.54831(13) 0.8709(2) 0.89479(12) 0.0321(5) Uani 1 1 d . . . . .
C33 C 0.48986(13) 0.27331(19) 0.72069(11) 0.0301(5) Uani 1 1 d . . . . .
C48 C 0.42580(12) 0.8093(2) 0.58553(12) 0.0312(5) Uani 1 1 d . . . . .
H48 H 0.438783 0.790211 0.633534 0.037 Uiso 1 1 calc R . . . .
C37 C 0.45126(12) 0.3671(2) 0.69060(11) 0.0289(5) Uani 1 1 d . . . . .
C45 C 0.54596(13) 0.7733(2) 0.48530(12) 0.0353(5) Uani 1 1 d . . . . .
H45 H 0.552724 0.806034 0.447860 0.042 Uiso 1 1 calc R . . . .
C23 C 0.62464(12) 0.8387(2) 0.92451(12) 0.0325(5) Uani 1 1 d . . . . .
H23 H 0.631365 0.769557 0.902113 0.039 Uiso 1 1 calc R . . . .
C11 C 0.39536(13) 0.4708(2) 0.91654(13) 0.0351(5) Uani 1 1 d . . . . .
H11A H 0.395007 0.420703 0.952159 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.347405 0.490288 0.889669 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.421237 0.537778 0.935788 0.053 Uiso 1 1 calc GR . . . .
C3 C 0.69450(12) 0.4421(2) 0.93105(12) 0.0328(5) Uani 1 1 d . . . . .
H3 H 0.681028 0.461101 0.882996 0.039 Uiso 1 1 calc R . . . .
C7 C 0.51523(13) 0.2920(2) 0.95784(11) 0.0305(5) Uani 1 1 d . . . . .
H7 H 0.475960 0.257530 0.963447 0.037 Uiso 1 1 calc R . . . .
C14 C 0.49785(12) 0.80282(19) 0.85030(11) 0.0283(5) Uani 1 1 d . . . . .
C39 C 0.52359(11) 0.67383(19) 0.59349(11) 0.0264(4) Uani 1 1 d . . . . .
C29 C 0.37883(13) 0.3590(2) 0.65712(12) 0.0356(5) Uani 1 1 d . . . . .
C6 C 0.58109(13) 0.2545(2) 0.99394(12) 0.0326(5) Uani 1 1 d . . . . .
H6 H 0.587069 0.196251 1.024912 0.039 Uiso 1 1 calc R . . . .
C40 C 0.57701(12) 0.6345(2) 0.57193(11) 0.0287(5) Uani 1 1 d . . . . .
C41 C 0.62498(12) 0.5403(2) 0.60642(12) 0.0308(5) Uani 1 1 d . . . . .
H41 H 0.613649 0.519298 0.646487 0.037 Uiso 1 1 calc R . . . .
C47 C 0.48324(12) 0.76573(19) 0.56239(11) 0.0297(5) Uani 1 1 d . . . . .
C42 C 0.61288(14) 0.4395(2) 0.56127(13) 0.0379(6) Uani 1 1 d . . . . .
H42A H 0.564410 0.415247 0.549323 0.057 Uiso 1 1 calc GR . . . .
H42B H 0.644066 0.379837 0.584537 0.057 Uiso 1 1 calc GR . . . .
H42C H 0.622412 0.458715 0.520980 0.057 Uiso 1 1 calc GR . . . .
C21 C 0.52719(14) 0.9731(2) 0.91139(14) 0.0408(6) Uani 1 1 d . . . . .
H21 H 0.560478 1.018835 0.942403 0.049 Uiso 1 1 calc R . . . .
C46 C 0.49522(13) 0.8134(2) 0.50857(12) 0.0341(5) Uani 1 1 d . . . . .
H46 H 0.467990 0.874947 0.487173 0.041 Uiso 1 1 calc R . . . .
C51 C 0.58368(13) 0.8652(2) 0.73086(13) 0.0350(5) Uani 1 1 d . . . . .
H51A H 0.566699 0.903238 0.763038 0.042 Uiso 1 1 calc R . . . .
H51B H 0.543110 0.845565 0.691316 0.042 Uiso 1 1 calc R . . . .
C30 C 0.34707(14) 0.2558(2) 0.65259(13) 0.0395(6) Uani 1 1 d . . . . .
H30 H 0.298499 0.249015 0.629120 0.047 Uiso 1 1 calc R . . . .
C24 C 0.64552(14) 0.8145(2) 0.99865(13) 0.0381(6) Uani 1 1 d . . . . .
H24A H 0.636393 0.879481 1.021405 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.695226 0.796377 1.016730 0.057 Uiso 1 1 calc GR . . . .
H24C H 0.618316 0.751981 1.005310 0.057 Uiso 1 1 calc GR . . . .
C32 C 0.45520(14) 0.1729(2) 0.71532(13) 0.0356(5) Uani 1 1 d . . . . .
H32 H 0.480728 0.109126 0.735458 0.043 Uiso 1 1 calc R . . . .
C50 C 0.41767(15) 0.9341(2) 0.57963(14) 0.0411(6) Uani 1 1 d . . . . .
H50A H 0.462409 0.969257 0.603741 0.062 Uiso 1 1 calc GR . . . .
H50B H 0.382797 0.957965 0.598558 0.062 Uiso 1 1 calc GR . . . .
H50C H 0.402570 0.955344 0.532812 0.062 Uiso 1 1 calc GR . . . .
C2 C 0.75826(14) 0.3662(2) 0.94860(14) 0.0408(6) Uani 1 1 d . . . . .
H2A H 0.775784 0.352183 0.996428 0.061 Uiso 1 1 calc GR . . . .
H2B H 0.794737 0.401737 0.935832 0.061 Uiso 1 1 calc GR . . . .
H2C H 0.745010 0.296306 0.924733 0.061 Uiso 1 1 calc GR . . . .
C43 C 0.70172(13) 0.5746(2) 0.62947(13) 0.0364(5) Uani 1 1 d . . . . .
H43A H 0.715196 0.589289 0.590755 0.055 Uiso 1 1 calc GR . . . .
H43B H 0.730646 0.515151 0.655826 0.055 Uiso 1 1 calc GR . . . .
H43C H 0.708394 0.641449 0.656583 0.055 Uiso 1 1 calc GR . . . .
C54 C 0.69487(13) 0.7807(2) 0.76494(13) 0.0354(5) Uani 1 1 d . . . . .
H54A H 0.715397 0.709683 0.758412 0.043 Uiso 1 1 calc R . . . .
H54B H 0.723360 0.811703 0.808490 0.043 Uiso 1 1 calc R . . . .
C10 C 0.38624(13) 0.3156(2) 0.83666(12) 0.0344(5) Uani 1 1 d . . . . .
H10A H 0.410173 0.277177 0.810652 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.340915 0.342132 0.807060 0.052 Uiso 1 1 calc GR . . . .
H10C H 0.379374 0.264791 0.869280 0.052 Uiso 1 1 calc GR . . . .
C49 C 0.35622(13) 0.7524(2) 0.54851(13) 0.0360(5) Uani 1 1 d . . . . .
H49A H 0.343371 0.765678 0.500819 0.054 Uiso 1 1 calc GR . . . .
H49B H 0.320011 0.782194 0.563929 0.054 Uiso 1 1 calc GR . . . .
H49C H 0.360824 0.672939 0.557138 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.42887(13) 0.8398(2) 0.82102(13) 0.0367(6) Uani 1 1 d . . . . .
C27 C 0.33390(14) 0.4600(2) 0.63098(15) 0.0471(7) Uani 1 1 d . . . . .
H27 H 0.363528 0.516538 0.619630 0.056 Uiso 1 1 calc R . . . .
C34 C 0.56804(12) 0.2798(2) 0.75632(12) 0.0354(6) Uani 1 1 d . . . . .
H34 H 0.578569 0.354771 0.776715 0.043 Uiso 1 1 calc R . . . .
C16 C 0.37279(13) 0.7688(2) 0.77318(14) 0.0409(6) Uani 1 1 d . . . . .
H16 H 0.396254 0.706670 0.758637 0.049 Uiso 1 1 calc R . . . .
C25 C 0.67220(14) 0.9269(2) 0.91275(13) 0.0387(6) Uani 1 1 d . . . . .
H25A H 0.658751 0.941161 0.865111 0.058 Uiso 1 1 calc GR . . . .
H25B H 0.720573 0.901202 0.930020 0.058 Uiso 1 1 calc GR . . . .
H25C H 0.667831 0.994877 0.935577 0.058 Uiso 1 1 calc GR . . . .
C52 C 0.63336(15) 0.9387(2) 0.71153(15) 0.0434(6) Uani 1 1 d . . . . .
H52A H 0.652327 0.997544 0.744796 0.052 Uiso 1 1 calc R . . . .
H52B H 0.609919 0.972890 0.667633 0.052 Uiso 1 1 calc R . . . .
C31 C 0.38477(15) 0.1643(2) 0.68144(13) 0.0397(6) Uani 1 1 d . . . . .
H31 H 0.362233 0.094994 0.678009 0.048 Uiso 1 1 calc R . . . .
C53 C 0.69042(16) 0.8604(2) 0.70954(15) 0.0442(6) Uani 1 1 d . . . . .
H53A H 0.677523 0.822085 0.666323 0.053 Uiso 1 1 calc R . . . .
H53B H 0.735046 0.899766 0.718040 0.053 Uiso 1 1 calc R . . . .
C1 C 0.71493(14) 0.5483(2) 0.96990(16) 0.0461(7) Uani 1 1 d . . . . .
H1A H 0.674639 0.597843 0.958234 0.069 Uiso 1 1 calc GR . . . .
H1B H 0.752700 0.583818 0.959141 0.069 Uiso 1 1 calc GR . . . .
H1C H 0.730682 0.532153 1.017458 0.069 Uiso 1 1 calc GR . . . .
C19 C 0.41124(15) 0.9433(3) 0.83856(16) 0.0483(7) Uani 1 1 d . . . . .
H19 H 0.364839 0.969300 0.818748 0.058 Uiso 1 1 calc R . . . .
C20 C 0.45982(16) 1.0088(2) 0.88410(16) 0.0495(7) Uani 1 1 d . . . . .
H20 H 0.446585 1.078200 0.896423 0.059 Uiso 1 1 calc R . . . .
C35 C 0.60531(15) 0.2699(3) 0.70579(15) 0.0465(7) Uani 1 1 d . . . . .
H35A H 0.595756 0.197294 0.684549 0.070 Uiso 1 1 calc GR . . . .
H35B H 0.655596 0.278463 0.728484 0.070 Uiso 1 1 calc GR . . . .
H35C H 0.588401 0.327464 0.672067 0.070 Uiso 1 1 calc GR . . . .
C36 C 0.59633(15) 0.1959(2) 0.81191(14) 0.0423(6) Uani 1 1 d . . . . .
H36A H 0.569918 0.200628 0.842093 0.064 Uiso 1 1 calc GR . . . .
H36B H 0.645555 0.211365 0.836381 0.064 Uiso 1 1 calc GR . . . .
H36C H 0.591691 0.121558 0.792981 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.32868(16) 0.8318(3) 0.71132(14) 0.0501(7) Uani 1 1 d . . . . .
H18A H 0.302214 0.889554 0.723940 0.075 Uiso 1 1 calc GR . . . .
H18B H 0.296371 0.780789 0.680246 0.075 Uiso 1 1 calc GR . . . .
H18C H 0.359166 0.865367 0.690140 0.075 Uiso 1 1 calc GR . . . .
C17 C 0.32625(19) 0.7194(3) 0.80789(16) 0.0574(8) Uani 1 1 d . . . . .
H17A H 0.354748 0.677124 0.846603 0.086 Uiso 1 1 calc GR . . . .
H17B H 0.291828 0.670638 0.777195 0.086 Uiso 1 1 calc GR . . . .
H17C H 0.302215 0.778755 0.822219 0.086 Uiso 1 1 calc GR . . . .
C28 C 0.27136(19) 0.4396(4) 0.56973(15) 0.0682(11) Uani 1 1 d . . . . .
H28A H 0.285591 0.398242 0.537407 0.102 Uiso 1 1 calc GR . . . .
H28B H 0.251116 0.510286 0.550410 0.102 Uiso 1 1 calc GR . . . .
H28C H 0.236665 0.397001 0.581503 0.102 Uiso 1 1 calc GR . . . .
C26 C 0.3105(3) 0.5074(3) 0.68354(17) 0.0979(19) Uani 1 1 d . . . . .
H26A H 0.273365 0.461386 0.688723 0.147 Uiso 1 1 calc GR . . . .
H26B H 0.292898 0.582246 0.671001 0.147 Uiso 1 1 calc GR . . . .
H26C H 0.349826 0.509687 0.725523 0.147 Uiso 1 1 calc GR . . . .


_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 F1 2.0368(14) . ?
Er1 O1 2.3681(17) . ?
Er1 N1 2.3744(19) . ?
Er1 N4 2.373(2) . ?
Er1 N3 2.358(2) . ?
Er1 N2 2.3690(19) . ?
O1 C51 1.460(3) . ?
O1 C54 1.456(3) . ?
N1 C13 1.318(3) . ?
N1 C12 1.426(3) . ?
N4 C38 1.327(3) . ?
N4 C39 1.430(3) . ?
N3 C38 1.323(3) . ?
N3 C37 1.428(3) . ?
N2 C13 1.331(3) . ?
N2 C14 1.433(3) . ?
C4 C12 1.419(3) . ?
C4 C5 1.393(3) . ?
C4 C3 1.519(3) . ?
C8 C12 1.407(3) . ?
C8 C9 1.527(3) . ?
C8 C7 1.400(3) . ?
C9 C11 1.534(3) . ?
C9 C10 1.535(3) . ?
C44 C45 1.382(4) . ?
C44 C40 1.398(3) . ?
C5 C6 1.382(4) . ?
C22 C23 1.520(3) . ?
C22 C14 1.407(3) . ?
C22 C21 1.400(4) . ?
C33 C37 1.408(3) . ?
C33 C32 1.394(3) . ?
C33 C34 1.518(3) . ?
C48 C47 1.522(3) . ?
C48 C50 1.524(3) . ?
C48 C49 1.534(3) . ?
C37 C29 1.409(3) . ?
C45 C46 1.388(4) . ?
C23 C24 1.529(3) . ?
C23 C25 1.526(3) . ?
C3 C2 1.534(3) . ?
C3 C1 1.514(4) . ?
C7 C6 1.379(4) . ?
C14 C15 1.405(3) . ?
C39 C40 1.411(3) . ?
C39 C47 1.411(3) . ?
C29 C30 1.398(4) . ?
C29 C27 1.519(4) . ?
C40 C41 1.522(3) . ?
C41 C42 1.528(3) . ?
C41 C43 1.532(3) . ?
C47 C46 1.390(3) . ?
C21 C20 1.369(4) . ?
C51 C52 1.515(4) . ?
C30 C31 1.372(4) . ?
C32 C31 1.375(4) . ?
C54 C53 1.512(4) . ?
C15 C16 1.517(4) . ?
C15 C19 1.395(4) . ?
C27 C28 1.506(4) . ?
C27 C26 1.487(5) . ?
C34 C35 1.534(4) . ?
C34 C36 1.524(4) . ?
C16 C18 1.529(4) . ?
C16 C17 1.522(4) . ?
C52 C53 1.517(4) . ?
C19 C20 1.380(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Er1 O1 82.62(6) . . ?
F1 Er1 N1 97.66(6) . . ?
F1 Er1 N4 104.83(7) . . ?
F1 Er1 N3 105.35(6) . . ?
F1 Er1 N2 136.13(6) . . ?
O1 Er1 N1 123.83(6) . . ?
O1 Er1 N4 84.39(6) . . ?
O1 Er1 N2 84.03(6) . . ?
N4 Er1 N1 146.18(7) . . ?
N3 Er1 O1 141.79(6) . . ?
N3 Er1 N1 92.64(7) . . ?
N3 Er1 N4 57.40(7) . . ?
N3 Er1 N2 110.81(7) . . ?
N2 Er1 N1 57.43(7) . . ?
N2 Er1 N4 115.16(7) . . ?
C51 O1 Er1 121.80(14) . . ?
C54 O1 Er1 126.57(14) . . ?
C54 O1 C51 108.67(18) . . ?
C13 N1 Er1 91.93(14) . . ?
C13 N1 C12 119.14(19) . . ?
C12 N1 Er1 148.85(14) . . ?
C38 N4 Er1 90.60(13) . . ?
C38 N4 C39 118.74(19) . . ?
C39 N4 Er1 140.99(15) . . ?
C38 N3 Er1 91.34(14) . . ?
C38 N3 C37 119.36(19) . . ?
C37 N3 Er1 148.00(15) . . ?
C13 N2 Er1 91.83(14) . . ?
C13 N2 C14 118.57(19) . . ?
C14 N2 Er1 147.21(15) . . ?
N3 C38 N4 118.0(2) . . ?
N1 C13 N2 118.7(2) . . ?
C12 C4 C3 120.1(2) . . ?
C5 C4 C12 118.5(2) . . ?
C5 C4 C3 121.4(2) . . ?
C12 C8 C9 122.6(2) . . ?
C7 C8 C12 118.6(2) . . ?
C7 C8 C9 118.8(2) . . ?
C4 C12 N1 118.8(2) . . ?
C8 C12 N1 121.0(2) . . ?
C8 C12 C4 120.2(2) . . ?
C8 C9 C11 111.1(2) . . ?
C8 C9 C10 112.0(2) . . ?
C11 C9 C10 109.9(2) . . ?
C45 C44 C40 121.6(2) . . ?
C6 C5 C4 121.6(2) . . ?
C14 C22 C23 122.7(2) . . ?
C21 C22 C23 118.9(2) . . ?
C21 C22 C14 118.3(2) . . ?
C37 C33 C34 121.0(2) . . ?
C32 C33 C37 118.7(2) . . ?
C32 C33 C34 120.3(2) . . ?
C47 C48 C50 113.1(2) . . ?
C47 C48 C49 111.0(2) . . ?
C50 C48 C49 110.4(2) . . ?
C33 C37 N3 119.5(2) . . ?
C33 C37 C29 120.1(2) . . ?
C29 C37 N3 120.3(2) . . ?
C44 C45 C46 119.2(2) . . ?
C22 C23 C24 111.3(2) . . ?
C22 C23 C25 111.8(2) . . ?
C25 C23 C24 110.1(2) . . ?
C4 C3 C2 114.1(2) . . ?
C1 C3 C4 111.3(2) . . ?
C1 C3 C2 109.1(2) . . ?
C6 C7 C8 121.5(2) . . ?
C22 C14 N2 120.2(2) . . ?
C15 C14 N2 119.4(2) . . ?
C15 C14 C22 120.3(2) . . ?
C40 C39 N4 120.4(2) . . ?
C40 C39 C47 120.3(2) . . ?
C47 C39 N4 119.2(2) . . ?
C37 C29 C27 121.9(2) . . ?
C30 C29 C37 118.7(2) . . ?
C30 C29 C27 119.3(2) . . ?
C7 C6 C5 119.6(2) . . ?
C44 C40 C39 118.5(2) . . ?
C44 C40 C41 119.1(2) . . ?
C39 C40 C41 122.4(2) . . ?
C40 C41 C42 110.9(2) . . ?
C40 C41 C43 111.7(2) . . ?
C42 C41 C43 110.2(2) . . ?
C39 C47 C48 120.7(2) . . ?
C46 C47 C48 120.5(2) . . ?
C46 C47 C39 118.7(2) . . ?
C20 C21 C22 121.7(3) . . ?
C45 C46 C47 121.6(2) . . ?
O1 C51 C52 106.6(2) . . ?
C31 C30 C29 121.2(2) . . ?
C31 C32 C33 121.3(2) . . ?
O1 C54 C53 104.0(2) . . ?
C14 C15 C16 122.0(2) . . ?
C19 C15 C14 118.7(2) . . ?
C19 C15 C16 119.3(2) . . ?
C28 C27 C29 114.4(3) . . ?
C26 C27 C29 110.1(2) . . ?
C26 C27 C28 109.2(3) . . ?
C33 C34 C35 109.5(2) . . ?
C33 C34 C36 114.1(2) . . ?
C36 C34 C35 110.9(2) . . ?
C15 C16 C18 112.7(2) . . ?
C15 C16 C17 110.2(2) . . ?
C17 C16 C18 110.0(2) . . ?
C51 C52 C53 103.6(2) . . ?
C30 C31 C32 120.0(2) . . ?
C54 C53 C52 102.4(2) . . ?
C20 C19 C15 121.3(3) . . ?
C21 C20 C19 119.6(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_m_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2024717'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-08-08
_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         'C47 H37 F12 N6 O2 Tb, C4 H8 O'
_chemical_formula_sum            'C51 H45 F12 N6 O3 Tb'
_chemical_formula_weight         1176.85
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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                   13.510(3)
_cell_length_b                   18.030(4)
_cell_length_c                   22.570(5)
_cell_angle_alpha                85.87(3)
_cell_angle_beta                 75.52(3)
_cell_angle_gamma                69.45(3)
_cell_volume                     4983(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    1.513
_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    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.860
_exptl_transmission_factor_min   0.762
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            104447
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.512
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.978
_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                15922
_reflns_number_total             19931
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         1.993
_refine_diff_density_min         -2.442
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1359
_refine_ls_number_reflns         19931
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.054
_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)+(0.0708P)²+9.4240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1189
_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
 F19, C81
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C101, C100
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C101 \\sim C100: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001
4. Others
 Fixed Sof: O6(0.5) C54(0.5) H54A(0.5) H54B(0.5) C55(0.5) H55A(0.5) H55B(0.5)
 O3(0.5) C48(0.5) H48B(0.5) H48A(0.5) C49(0.5) H49A(0.5) H49B(0.5) C50(0.5)
 H50A(0.5) H50B(0.5) C53(0.5) H53A(0.5) H53B(0.5) C52(0.5) H52A(0.5) H52B(0.5)
 C1AA(0.5) H1AA(0.5) H1AB(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C99(H99A,H99B), C45(H45A,H45B), C40(H40A,H40B), C98(H98A,
 H98B), C44(H44A,H44B), C95(H95A,H95B), C43(H43A,H43B), C42(H42A,H42B),
 C97(H97A,H97B), C41(H41A,H41B), C96(H96A,H96B), C100(H10A,H10B), C102(H10C,
 H10D), C46(H46A,H46B), C105(H10G,H10H), C104(H10I,H10J), C106(H10K,H10L),
 C101(H10E,H10F), C107(H10M,H10N), C54(H54A,H54B), C55(H55A,H55B), C48(H48B,
 H48A), C49(H49A,H49B), C50(H50A,H50B), C53(H53A,H53B), C52(H52A,H52B),
 C1AA(H1AA,H1AB)
5.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C62(H62), C20(H20), C7(H7), C88(H88), C93(H93), C17(H17), C25(H25),
 C65(H65), C92(H92), C57(H57), C71(H71), C91(H91), C75(H75), C58(H58), C12(H12),
  C23(H23), C70(H70), C66(H66), C36(H36), C72(H72), C37(H37), C10(H10),
 C67(H67), C11(H11), C15(H15), C38(H38), C16(H16), C59(H59), C86(H86), C30(H30),
  C28(H28), C29(H29), C85(H85), C84(H84), C2(H2), C4(H4), C80(H80), C0AA(H0AA),
 C79(H79), C78(H78)
;
_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
Tb1 Tb 0.68049(2) 0.62671(2) 0.77014(2) 0.01649(6) Uani 1 1 d . . . . .
Tb2 Tb 0.63001(2) 0.16694(2) 0.64878(2) 0.01652(6) Uani 1 1 d . . . . .
F13 F 0.3202(2) 0.29196(16) 0.67670(12) 0.0274(6) Uani 1 1 d . . . . .
F8 F 0.6878(2) 0.39330(16) 0.79827(12) 0.0256(6) Uani 1 1 d . . . . .
F16 F 0.7255(2) 0.04099(16) 0.48610(12) 0.0281(6) Uani 1 1 d . . . . .
F15 F 0.7275(2) 0.30119(16) 0.44947(12) 0.0286(6) Uani 1 1 d . . . . .
F7 F 0.9961(2) 0.42707(16) 0.66346(12) 0.0282(6) Uani 1 1 d . . . . .
F23 F 0.9586(2) 0.18791(17) 0.54891(13) 0.0326(6) Uani 1 1 d . . . . .
F10 F 0.8334(2) 0.57201(19) 0.96102(12) 0.0341(7) Uani 1 1 d . . . . .
F11 F 0.6831(3) 0.39876(17) 0.91928(13) 0.0354(7) Uani 1 1 d . . . . .
F6 F 0.5528(2) 0.69561(17) 0.61676(13) 0.0305(6) Uani 1 1 d . . . . .
F24 F 0.6379(2) 0.40290(16) 0.62273(12) 0.0295(6) Uani 1 1 d . . . . .
F21 F 0.9910(2) 0.08041(17) 0.68700(13) 0.0317(6) Uani 1 1 d . . . . .
F14 F 0.5250(2) 0.42148(16) 0.53550(12) 0.0304(6) Uani 1 1 d . . . . .
F5 F 0.9264(2) 0.54259(16) 0.56256(12) 0.0279(6) Uani 1 1 d . . . . .
F22 F 0.6517(2) 0.16629(18) 0.82997(12) 0.0328(7) Uani 1 1 d . . . . .
F9 F 0.9909(2) 0.52493(18) 0.74955(12) 0.0294(6) Uani 1 1 d . . . . .
F17 F 0.4936(2) 0.1022(2) 0.53576(13) 0.0405(8) Uani 1 1 d . . . . .
F4 F 0.6772(2) 0.79959(17) 0.64389(12) 0.0321(6) Uani 1 1 d . . . . .
F3 F 0.3502(2) 0.86289(18) 0.79691(13) 0.0347(7) Uani 1 1 d . . . . .
F1 F 0.7784(3) 0.72159(19) 0.90506(14) 0.0402(7) Uani 1 1 d . . . . .
F12 F 0.4222(2) 0.6405(2) 0.88369(14) 0.0414(8) Uani 1 1 d . . . . .
F20 F 0.8007(3) -0.02731(18) 0.72592(15) 0.0418(8) Uani 1 1 d . . . . .
O2 O 0.5157(2) 0.61390(18) 0.75406(14) 0.0212(6) Uani 1 1 d . . . . .
O4 O 0.5129(2) 0.25411(18) 0.73379(13) 0.0199(6) Uani 1 1 d . . . . .
F18 F 0.2781(3) 0.1357(2) 0.73765(15) 0.0500(9) Uani 1 1 d . . . . .
O5 O 0.7594(2) 0.04064(18) 0.60815(14) 0.0223(7) Uani 1 1 d . . . . .
F2 F 0.4020(3) 0.7894(2) 0.92767(16) 0.0554(10) Uani 1 1 d . . . . .
O1 O 0.8241(2) 0.67920(19) 0.72860(14) 0.0234(7) Uani 1 1 d . . . . .
F19 F 0.4309(3) 0.0650(2) 0.83457(15) 0.0551(9) Uani 1 1 d . U . . .
N8 N 0.6598(3) 0.1913(2) 0.53359(16) 0.0187(7) Uani 1 1 d . . . . .
N7 N 0.5174(3) 0.2793(2) 0.59770(16) 0.0184(7) Uani 1 1 d . . . . .
N4 N 0.7723(3) 0.4943(2) 0.72209(16) 0.0193(7) Uani 1 1 d . . . . .
N12 N 0.7521(3) 0.2441(2) 0.62990(16) 0.0213(8) Uani 1 1 d . . . . .
N6 N 0.8041(3) 0.5619(2) 0.83982(17) 0.0207(8) Uani 1 1 d . . . . .
N3 N 0.7276(3) 0.5924(2) 0.65511(16) 0.0198(8) Uani 1 1 d . . . . .
N5 N 0.6366(3) 0.5527(2) 0.86346(16) 0.0191(7) Uani 1 1 d . . . . .
N1 N 0.6133(3) 0.7333(2) 0.85051(16) 0.0214(8) Uani 1 1 d . . . . .
N11 N 0.7648(3) 0.1623(2) 0.70983(16) 0.0191(7) Uani 1 1 d . . . . .
N9 N 0.4848(3) 0.1116(2) 0.65797(16) 0.0205(8) Uani 1 1 d . . . . .
N2 N 0.5735(3) 0.7699(2) 0.75929(16) 0.0210(8) Uani 1 1 d . . . . .
C33 C 0.7321(4) 0.5344(3) 0.8773(2) 0.0209(9) Uani 1 1 d . . . . .
H33 H 0.748149 0.503522 0.911800 0.025 Uiso 1 1 calc R . . . .
N10 N 0.5871(3) 0.0678(2) 0.72663(17) 0.0246(8) Uani 1 1 d . . . . .
C61 C 0.4307(4) 0.3515(3) 0.60696(19) 0.0211(9) Uani 1 1 d . . . . .
C62 C 0.5766(4) 0.2592(3) 0.5412(2) 0.0203(9) Uani 1 1 d . . . . .
H62 H 0.560142 0.291908 0.507546 0.024 Uiso 1 1 calc R . . . .
C20 C 0.7790(3) 0.5171(3) 0.66413(19) 0.0191(9) Uani 1 1 d . . . . .
H20 H 0.819039 0.480850 0.630898 0.023 Uiso 1 1 calc R . . . .
C89 C 0.7948(4) 0.2926(3) 0.58713(19) 0.0209(9) Uani 1 1 d . . . . .
C56 C 0.3313(4) 0.3591(3) 0.6489(2) 0.0233(9) Uani 1 1 d . . . . .
C7 C 0.5595(4) 0.7889(3) 0.8170(2) 0.0220(9) Uani 1 1 d . . . . .
H7 H 0.513193 0.839712 0.833669 0.026 Uiso 1 1 calc R . . . .
C63 C 0.7239(3) 0.1717(3) 0.4734(2) 0.0208(9) Uani 1 1 d . . . . .
C94 C 0.7348(4) 0.3721(3) 0.5813(2) 0.0232(9) Uani 1 1 d . . . . .
C64 C 0.7606(4) 0.0946(3) 0.4500(2) 0.0217(9) Uani 1 1 d . . . . .
C74 C 0.3922(4) 0.1176(3) 0.6381(2) 0.0228(9) Uani 1 1 d . . . . .
C90 C 0.8956(4) 0.2658(3) 0.5454(2) 0.0247(10) Uani 1 1 d . . . . .
C19 C 0.7385(4) 0.6175(3) 0.59401(19) 0.0209(9) Uani 1 1 d . . . . .
C18 C 0.8355(4) 0.5944(3) 0.5479(2) 0.0233(9) Uani 1 1 d . . . . .
C69 C 0.3959(4) 0.1145(3) 0.5762(2) 0.0267(10) Uani 1 1 d . . . . .
C26 C 0.7969(4) 0.3682(3) 0.77491(19) 0.0218(9) Uani 1 1 d . . . . .
C13 C 0.5683(4) 0.8400(3) 0.6630(2) 0.0251(10) Uani 1 1 d . . . . .
C88 C 0.8054(3) 0.2098(3) 0.67172(19) 0.0197(9) Uani 1 1 d . . . . .
H88 H 0.869506 0.218573 0.674462 0.024 Uiso 1 1 calc R . . . .
C93 C 0.7689(4) 0.4209(3) 0.5376(2) 0.0287(11) Uani 1 1 d . . . . .
H93 H 0.723626 0.474364 0.534780 0.034 Uiso 1 1 calc R . . . .
C14 C 0.6506(4) 0.6721(3) 0.5753(2) 0.0268(10) Uani 1 1 d . . . . .
C34 C 0.9048(4) 0.5492(3) 0.8537(2) 0.0230(9) Uani 1 1 d . . . . .
C47 C 0.4148(4) 0.6771(3) 0.7472(2) 0.0261(10) Uani 1 1 d . . . . .
H47A H 0.431718 0.717615 0.718453 0.031 Uiso 1 1 calc R . . . .
H47B H 0.371803 0.703187 0.787183 0.031 Uiso 1 1 calc R . . . .
C17 C 0.8448(5) 0.6227(3) 0.4890(2) 0.0309(11) Uani 1 1 d . . . . .
H17 H 0.912205 0.604374 0.459304 0.037 Uiso 1 1 calc R . . . .
C25 C 0.8593(4) 0.2962(3) 0.7927(2) 0.0270(10) Uani 1 1 d . . . . .
H25 H 0.827177 0.265821 0.822231 0.032 Uiso 1 1 calc R . . . .
C68 C 0.7581(4) 0.2244(3) 0.4318(2) 0.0234(9) Uani 1 1 d . . . . .
C32 C 0.5581(4) 0.5212(3) 0.89721(19) 0.0222(9) Uani 1 1 d . . . . .
C65 C 0.8270(4) 0.0697(3) 0.3927(2) 0.0275(10) Uani 1 1 d . . . . .
H65 H 0.851297 0.015764 0.380247 0.033 Uiso 1 1 calc R . . . .
C92 C 0.8711(4) 0.3904(3) 0.4974(2) 0.0313(11) Uani 1 1 d . . . . .
H92 H 0.896789 0.423276 0.467290 0.038 Uiso 1 1 calc R . . . .
C21 C 0.8387(4) 0.4174(3) 0.73292(19) 0.0199(9) Uani 1 1 d . . . . .
C99 C 0.7355(4) -0.0317(3) 0.6041(2) 0.0251(10) Uani 1 1 d . . . . .
H99A H 0.677005 -0.021713 0.582348 0.030 Uiso 1 1 calc R . . . .
H99B H 0.712011 -0.051257 0.645484 0.030 Uiso 1 1 calc R . . . .
C35 C 0.9208(4) 0.5548(3) 0.9119(2) 0.0274(10) Uani 1 1 d . . . . .
C45 C 0.3915(4) 0.5527(3) 0.7461(2) 0.0296(11) Uani 1 1 d . . . . .
H45A H 0.353701 0.549954 0.789464 0.035 Uiso 1 1 calc R . . . .
H45B H 0.380728 0.514237 0.721388 0.035 Uiso 1 1 calc R . . . .
C82 C 0.8180(4) 0.1264(3) 0.7558(2) 0.0232(9) Uani 1 1 d . . . . .
C8 C 0.5171(4) 0.8278(3) 0.7225(2) 0.0233(9) Uani 1 1 d . . . . .
C60 C 0.4327(4) 0.4230(3) 0.5782(2) 0.0260(10) Uani 1 1 d . . . . .
C83 C 0.7618(4) 0.1275(3) 0.8160(2) 0.0281(10) Uani 1 1 d . . . . .
C31 C 0.5787(4) 0.4461(3) 0.9230(2) 0.0283(11) Uani 1 1 d . . . . .
C57 C 0.2436(4) 0.4282(3) 0.6620(2) 0.0261(10) Uani 1 1 d . . . . .
H57 H 0.178647 0.429361 0.691047 0.031 Uiso 1 1 calc R . . . .
C40 C 0.8338(5) 0.7460(4) 0.7561(3) 0.0409(14) Uani 1 1 d . . . . .
H40A H 0.852644 0.731191 0.795967 0.049 Uiso 1 1 calc R . . . .
H40B H 0.764158 0.791202 0.762739 0.049 Uiso 1 1 calc R . . . .
C22 C 0.9508(4) 0.3844(3) 0.7066(2) 0.0238(10) Uani 1 1 d . . . . .
C6 C 0.5934(4) 0.7524(3) 0.9127(2) 0.0277(10) Uani 1 1 d . . . . .
C87 C 0.9302(4) 0.0862(3) 0.7455(2) 0.0262(10) Uani 1 1 d . . . . .
C98 C 0.4288(4) 0.2403(3) 0.7838(2) 0.0231(9) Uani 1 1 d . . . . .
H98A H 0.461760 0.199218 0.811509 0.028 Uiso 1 1 calc R . . . .
H98B H 0.378091 0.223434 0.767706 0.028 Uiso 1 1 calc R . . . .
C71 C 0.2085(4) 0.1303(3) 0.5939(3) 0.0355(12) Uani 1 1 d . . . . .
H71 H 0.146805 0.134591 0.579124 0.043 Uiso 1 1 calc R . . . .
C44 C 0.5115(4) 0.5377(3) 0.7393(2) 0.0278(10) Uani 1 1 d . . . . .
H44A H 0.541242 0.496589 0.767955 0.033 Uiso 1 1 calc R . . . .
H44B H 0.553587 0.520434 0.697005 0.033 Uiso 1 1 calc R . . . .
C91 C 0.9351(4) 0.3121(3) 0.5016(2) 0.0318(11) Uani 1 1 d . . . . .
H91 H 1.005118 0.290729 0.474667 0.038 Uiso 1 1 calc R . . . .
C9 C 0.4067(4) 0.8724(3) 0.7395(2) 0.0272(10) Uani 1 1 d . . . . .
C75 C 0.5040(4) 0.0668(3) 0.7061(2) 0.0249(10) Uani 1 1 d . . . . .
H75 H 0.460683 0.035883 0.724607 0.030 Uiso 1 1 calc R . . . .
C24 C 0.9702(5) 0.2688(3) 0.7666(2) 0.0318(11) Uani 1 1 d . . . . .
C95 C 0.5318(4) 0.3253(3) 0.7471(2) 0.0263(10) Uani 1 1 d . . . . .
H95A H 0.508064 0.367494 0.717855 0.032 Uiso 1 1 calc R . . . .
H95B H 0.610046 0.313775 0.744465 0.032 Uiso 1 1 calc R . . . .
C43 C 0.9031(4) 0.6593(3) 0.6701(2) 0.0257(10) Uani 1 1 d . . . . .
H43A H 0.869097 0.683819 0.636165 0.031 Uiso 1 1 calc R . . . .
H43B H 0.934650 0.601142 0.663307 0.031 Uiso 1 1 calc R . . . .
C42 C 0.9899(4) 0.6925(3) 0.6748(2) 0.0299(11) Uani 1 1 d . . . . .
H42A H 1.043167 0.655630 0.696002 0.036 Uiso 1 1 calc R . . . .
H42B H 1.028891 0.704099 0.633877 0.036 Uiso 1 1 calc R . . . .
C58 C 0.2519(4) 0.4965(3) 0.6317(2) 0.0311(11) Uani 1 1 d . . . . .
H58 H 0.192193 0.544990 0.640066 0.037 Uiso 1 1 calc R . . . .
C12 C 0.5161(5) 0.8894(3) 0.6225(2) 0.0333(12) Uani 1 1 d . . . . .
H12 H 0.555071 0.895159 0.582152 0.040 Uiso 1 1 calc R . . . .
C23 C 1.0164(4) 0.3127(3) 0.7226(2) 0.0312(11) Uani 1 1 d . . . . .
H23 H 1.092209 0.293418 0.703939 0.037 Uiso 1 1 calc R . . . .
C70 C 0.3074(4) 0.1199(3) 0.5536(3) 0.0350(12) Uani 1 1 d . . . . .
H70 H 0.314936 0.116478 0.510836 0.042 Uiso 1 1 calc R . . . .
C97 C 0.3701(4) 0.3201(3) 0.8169(2) 0.0282(10) Uani 1 1 d . . . . .
H97A H 0.334658 0.313984 0.860086 0.034 Uiso 1 1 calc R . . . .
H97B H 0.314797 0.355669 0.796256 0.034 Uiso 1 1 calc R . . . .
C66 C 0.8580(4) 0.1255(3) 0.3533(2) 0.0317(11) Uani 1 1 d . . . . .
H66 H 0.903053 0.109898 0.313445 0.038 Uiso 1 1 calc R . . . .
C41 C 0.9222(4) 0.7678(3) 0.7123(3) 0.0388(13) Uani 1 1 d . . . . .
H41A H 0.966462 0.783698 0.734424 0.047 Uiso 1 1 calc R . . . .
H41B H 0.891499 0.811759 0.685872 0.047 Uiso 1 1 calc R . . . .
C96 C 0.4645(4) 0.3507(3) 0.8120(2) 0.0273(10) Uani 1 1 d . . . . .
H96A H 0.437877 0.409000 0.817384 0.033 Uiso 1 1 calc R . . . .
H96B H 0.506971 0.325796 0.842605 0.033 Uiso 1 1 calc R . . . .
C27 C 0.4483(4) 0.5658(3) 0.9048(2) 0.0318(11) Uani 1 1 d . . . . .
C36 C 1.0206(4) 0.5446(3) 0.9235(2) 0.0345(12) Uani 1 1 d . . . . .
H36 H 1.026733 0.548889 0.964053 0.041 Uiso 1 1 calc R . . . .
C72 C 0.1993(4) 0.1346(3) 0.6563(3) 0.0383(13) Uani 1 1 d . . . . .
H72 H 0.131631 0.141114 0.684754 0.046 Uiso 1 1 calc R . . . .
C39 C 0.9988(4) 0.5328(3) 0.8072(2) 0.0243(10) Uani 1 1 d . . . . .
C37 C 1.1119(4) 0.5280(3) 0.8745(2) 0.0362(12) Uani 1 1 d . . . . .
H37 H 1.181411 0.520567 0.881214 0.043 Uiso 1 1 calc R . . . .
C10 C 0.3503(4) 0.9230(3) 0.7008(3) 0.0323(11) Uani 1 1 d . . . . .
H10 H 0.274747 0.952129 0.714588 0.039 Uiso 1 1 calc R . . . .
C67 C 0.8225(4) 0.2034(3) 0.3728(2) 0.0290(11) Uani 1 1 d . . . . .
H67 H 0.841829 0.242126 0.346274 0.035 Uiso 1 1 calc R . . . .
C11 C 0.4056(5) 0.9305(3) 0.6419(3) 0.0354(12) Uani 1 1 d . . . . .
H11 H 0.367652 0.964000 0.614338 0.042 Uiso 1 1 calc R . . . .
C100 C 0.8402(5) -0.0913(4) 0.5690(4) 0.0565(14) Uani 1 1 d . U . . .
H10A H 0.853493 -0.143873 0.588361 0.068 Uiso 1 1 calc R . . . .
H10B H 0.837334 -0.096682 0.526179 0.068 Uiso 1 1 calc R . . . .
C15 C 0.6552(4) 0.7042(3) 0.5174(2) 0.0313(11) Uani 1 1 d . . . . .
H15 H 0.592685 0.742597 0.507606 0.038 Uiso 1 1 calc R . . . .
C38 C 1.1003(4) 0.5223(3) 0.8158(2) 0.0322(11) Uani 1 1 d . . . . .
H38 H 1.161675 0.511327 0.781845 0.039 Uiso 1 1 calc R . . . .
C102 C 0.8752(4) 0.0243(3) 0.5835(3) 0.0342(12) Uani 1 1 d . . . . .
H10C H 0.907188 0.039822 0.613476 0.041 Uiso 1 1 calc R . . . .
H10D H 0.888116 0.053951 0.545378 0.041 Uiso 1 1 calc R . . . .
C16 C 0.7540(5) 0.6784(3) 0.4741(2) 0.0329(12) Uani 1 1 d . . . . .
H16 H 0.759401 0.699157 0.434007 0.039 Uiso 1 1 calc R . . . .
C59 C 0.3478(4) 0.4940(3) 0.5890(2) 0.0310(11) Uani 1 1 d . . . . .
H59 H 0.354273 0.540322 0.568023 0.037 Uiso 1 1 calc R . . . .
C46 C 0.3522(4) 0.6360(3) 0.7220(3) 0.0328(11) Uani 1 1 d . . . . .
H46A H 0.272577 0.661794 0.737640 0.039 Uiso 1 1 calc R . . . .
H46B H 0.370344 0.635866 0.676743 0.039 Uiso 1 1 calc R . . . .
C1 C 0.6750(4) 0.7448(3) 0.9408(2) 0.0318(11) Uani 1 1 d . . . . .
C86 C 0.9827(4) 0.0519(3) 0.7909(3) 0.0356(12) Uani 1 1 d . . . . .
H86 H 1.059446 0.025986 0.781520 0.043 Uiso 1 1 calc R . . . .
C30 C 0.4979(5) 0.4165(4) 0.9515(2) 0.0425(15) Uani 1 1 d . . . . .
H30 H 0.516140 0.364757 0.967923 0.051 Uiso 1 1 calc R . . . .
C73 C 0.2897(4) 0.1293(3) 0.6764(2) 0.0323(11) Uani 1 1 d . . . . .
C28 C 0.3640(4) 0.5384(4) 0.9333(2) 0.0437(16) Uani 1 1 d . . . . .
H28 H 0.290155 0.571132 0.937076 0.052 Uiso 1 1 calc R . . . .
C29 C 0.3904(5) 0.4626(4) 0.9561(2) 0.0496(18) Uani 1 1 d . . . . .
H29 H 0.334309 0.442210 0.975035 0.060 Uiso 1 1 calc R . . . .
C85 C 0.9217(5) 0.0561(4) 0.8502(3) 0.0431(14) Uani 1 1 d . . . . .
H85 H 0.956535 0.033565 0.882166 0.052 Uiso 1 1 calc R . . . .
C76 C 0.6131(5) 0.0210(3) 0.7770(2) 0.0352(12) Uani 1 1 d . . . . .
C5 C 0.4885(5) 0.7798(3) 0.9517(2) 0.0414(14) Uani 1 1 d . . . . .
C84 C 0.8083(5) 0.0934(3) 0.8635(2) 0.0371(12) Uani 1 1 d . . . . .
H84 H 0.765004 0.095028 0.903983 0.045 Uiso 1 1 calc R . . . .
C77 C 0.7236(5) -0.0264(3) 0.7756(3) 0.0396(14) Uani 1 1 d . . . . .
C81 C 0.5367(6) 0.0194(4) 0.8310(3) 0.0483(13) Uani 1 1 d . U . . .
C105 C 0.1492(5) 0.7953(4) 0.8849(3) 0.0478(15) Uani 1 1 d . . . . .
H10G H 0.102594 0.828527 0.921346 0.057 Uiso 1 1 calc R . . . .
H10H H 0.226580 0.785904 0.883231 0.057 Uiso 1 1 calc R . . . .
C2 C 0.6597(6) 0.7622(3) 1.0021(3) 0.0488(16) Uani 1 1 d . . . . .
H2 H 0.719788 0.755496 1.019206 0.059 Uiso 1 1 calc R . . . .
O7 O 0.0391(6) 0.8061(4) 0.8174(3) 0.101(2) Uani 1 1 d . . . . .
C4 C 0.4689(6) 0.7985(4) 1.0125(3) 0.0562(18) Uani 1 1 d . . . . .
H4 H 0.396368 0.817562 1.037002 0.067 Uiso 1 1 calc R . . . .
C104 C 0.1190(6) 0.8327(4) 0.8270(3) 0.0561(17) Uani 1 1 d . . . . .
H10I H 0.090886 0.891147 0.831324 0.067 Uiso 1 1 calc R . . . .
H10J H 0.183601 0.817012 0.791985 0.067 Uiso 1 1 calc R . . . .
C106 C 0.1281(5) 0.7179(4) 0.8848(3) 0.0483(15) Uani 1 1 d . . . . .
H10K H 0.191775 0.676529 0.859960 0.058 Uiso 1 1 calc R . . . .
H10L H 0.110029 0.698604 0.926929 0.058 Uiso 1 1 calc R . . . .
C80 C 0.5655(7) -0.0265(4) 0.8818(3) 0.061(2) Uani 1 1 d . . . . .
H80 H 0.512192 -0.026941 0.918296 0.073 Uiso 1 1 calc R . . . .
C0AA C 0.5540(6) 0.7896(4) 1.0373(3) 0.0580(19) Uani 1 1 d . . . . .
H0AA H 0.540797 0.802380 1.079334 0.070 Uiso 1 1 calc R . . . .
C79 C 0.6733(7) -0.0701(4) 0.8761(3) 0.0584(19) Uani 1 1 d . . . . .
H79 H 0.693751 -0.101842 0.909461 0.070 Uiso 1 1 calc R . . . .
C78 C 0.7524(7) -0.0706(4) 0.8256(3) 0.0537(18) Uani 1 1 d . . . . .
H78 H 0.826436 -0.100597 0.824292 0.064 Uiso 1 1 calc R . . . .
C101 C 0.9232(5) -0.0607(4) 0.5712(4) 0.0575(14) Uani 1 1 d . U . . .
H10E H 0.978305 -0.071380 0.531632 0.069 Uiso 1 1 calc R . . . .
H10F H 0.959926 -0.087213 0.603744 0.069 Uiso 1 1 calc R . . . .
O6 O 0.0980(7) 0.0337(6) 1.0129(3) 0.049(2) Uani 0.5 1 d . . P . .
C107 C 0.0319(6) 0.7416(5) 0.8563(4) 0.069(2) Uani 1 1 d . . . . .
H10M H 0.034478 0.696796 0.832398 0.083 Uiso 1 1 calc R . . . .
H10N H -0.037119 0.757914 0.888365 0.083 Uiso 1 1 calc R . . . .
C54 C 0.2673(8) 0.0357(7) 0.9783(4) 0.033(2) Uani 0.5 1 d . . P . .
H54A H 0.314620 -0.005580 1.000291 0.040 Uiso 0.5 1 calc R . P . .
H54B H 0.303543 0.074465 0.961557 0.040 Uiso 0.5 1 calc R . P . .
C55 C 0.1625(8) 0.0737(6) 1.0174(4) 0.029(2) Uani 0.5 1 d . . P . .
H55A H 0.168316 0.073871 1.060281 0.035 Uiso 0.5 1 calc R . P . .
H55B H 0.131820 0.129249 1.004996 0.035 Uiso 0.5 1 calc R . P . .
O3 O 1.0636(8) 0.2013(5) 0.8940(4) 0.059(2) Uani 0.5 1 d . . P . .
C48 C 1.0725(10) 0.3238(7) 0.9159(7) 0.057(4) Uani 0.5 1 d . . P . .
H48B H 1.088562 0.366380 0.889362 0.068 Uiso 0.5 1 calc R . P . .
H48A H 1.094276 0.324440 0.954563 0.068 Uiso 0.5 1 calc R . P . .
C49 C 1.1279(10) 0.2470(6) 0.8851(6) 0.043(3) Uani 0.5 1 d . . P . .
H49A H 1.151895 0.254945 0.840703 0.051 Uiso 0.5 1 calc R . P . .
H49B H 1.193732 0.218606 0.900430 0.051 Uiso 0.5 1 calc R . P . .
C50 C 0.9542(10) 0.3335(8) 0.9281(6) 0.060(4) Uani 0.5 1 d . . P . .
H50A H 0.920856 0.361266 0.894685 0.071 Uiso 0.5 1 calc R . P . .
H50B H 0.911677 0.361055 0.967658 0.071 Uiso 0.5 1 calc R . P . .
C53 C 0.2419(9) 0.0000(7) 0.9288(5) 0.043(3) Uani 0.5 1 d . . P . .
H53A H 0.223990 0.038560 0.896191 0.051 Uiso 0.5 1 calc R . P . .
H53B H 0.303643 -0.047660 0.910380 0.051 Uiso 0.5 1 calc R . P . .
C52 C 0.1505(11) -0.0199(10) 0.9603(7) 0.070(5) Uani 0.5 1 d . . P . .
H52A H 0.173565 -0.075622 0.973690 0.083 Uiso 0.5 1 calc R . P . .
H52B H 0.100068 -0.013285 0.933585 0.083 Uiso 0.5 1 calc R . P . .
H24 H 1.011(5) 0.220(4) 0.778(3) 0.041(16) Uiso 1 1 d . . . . .
C1AA C 0.9678(10) 0.2460(7) 0.9298(5) 0.042(3) Uiso 0.5 1 d . . P . .
H1AA H 0.963060 0.227661 0.972443 0.050 Uiso 0.5 1 calc R . P . .
H1AB H 0.907537 0.239037 0.915971 0.050 Uiso 0.5 1 calc R . 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
Tb1 O2 2.432(3) . ?
Tb1 O1 2.407(3) . ?
Tb1 N4 2.457(4) . ?
Tb1 N6 2.511(4) . ?
Tb1 N3 2.580(4) . ?
Tb1 N5 2.468(4) . ?
Tb1 N1 2.503(4) . ?
Tb1 N2 2.506(4) . ?
Tb1 C33 2.924(5) . ?
Tb1 C20 2.940(4) . ?
Tb1 C7 2.926(5) . ?
Tb2 O4 2.414(3) . ?
Tb2 O5 2.406(3) . ?
Tb2 N8 2.559(4) . ?
Tb2 N7 2.474(4) . ?
Tb2 N12 2.452(4) . ?
Tb2 N11 2.521(4) . ?
Tb2 N9 2.456(4) . ?
Tb2 N10 2.527(4) . ?
Tb2 C62 2.938(5) . ?
Tb2 C88 2.905(4) . ?
Tb2 C75 2.924(4) . ?
F13 C56 1.362(5) . ?
F8 C26 1.354(5) . ?
F16 C64 1.355(5) . ?
F15 C68 1.357(5) . ?
F7 C22 1.357(5) . ?
F23 C90 1.372(6) . ?
F10 C35 1.362(5) . ?
F11 C31 1.353(6) . ?
F6 C14 1.359(6) . ?
F24 C94 1.360(5) . ?
F21 C87 1.359(5) . ?
F14 C60 1.364(5) . ?
F5 C18 1.359(5) . ?
F22 C83 1.367(6) . ?
F9 C39 1.353(5) . ?
F17 C69 1.358(5) . ?
F4 C13 1.363(6) . ?
F3 C9 1.362(6) . ?
F1 C1 1.361(6) . ?
F12 C27 1.352(6) . ?
F20 C77 1.323(7) . ?
O2 C47 1.474(5) . ?
O2 C44 1.460(5) . ?
O4 C98 1.464(5) . ?
O4 C95 1.459(5) . ?
F18 C73 1.360(6) . ?
O5 C99 1.463(5) . ?
O5 C102 1.453(5) . ?
F2 C5 1.359(7) . ?
O1 C40 1.452(6) . ?
O1 C43 1.451(5) . ?
F19 C81 1.362(8) . ?
N8 C62 1.327(6) . ?
N8 C63 1.410(5) . ?
N7 C61 1.399(6) . ?
N7 C62 1.323(5) . ?
N4 C20 1.334(5) . ?
N4 C21 1.405(6) . ?
N12 C89 1.408(6) . ?
N12 C88 1.318(6) . ?
N6 C33 1.332(6) . ?
N6 C34 1.409(6) . ?
N3 C20 1.317(6) . ?
N3 C19 1.408(5) . ?
N5 C33 1.325(6) . ?
N5 C32 1.410(5) . ?
N1 C7 1.325(6) . ?
N1 C6 1.405(6) . ?
N11 C88 1.328(6) . ?
N11 C82 1.401(6) . ?
N9 C74 1.398(6) . ?
N9 C75 1.329(6) . ?
N2 C7 1.321(6) . ?
N2 C8 1.412(6) . ?
N10 C75 1.323(6) . ?
N10 C76 1.408(6) . ?
C61 C56 1.403(6) . ?
C61 C60 1.408(6) . ?
C89 C94 1.393(7) . ?
C89 C90 1.391(6) . ?
C56 C57 1.373(7) . ?
C63 C64 1.396(6) . ?
C63 C68 1.400(6) . ?
C94 C93 1.376(6) . ?
C64 C65 1.377(6) . ?
C74 C69 1.391(7) . ?
C74 C73 1.389(7) . ?
C90 C91 1.375(7) . ?
C19 C18 1.404(6) . ?
C19 C14 1.389(7) . ?
C18 C17 1.380(6) . ?
C69 C70 1.383(7) . ?
C26 C25 1.372(7) . ?
C26 C21 1.402(6) . ?
C13 C8 1.389(6) . ?
C13 C12 1.375(7) . ?
C93 C92 1.394(7) . ?
C14 C15 1.385(7) . ?
C34 C35 1.400(6) . ?
C34 C39 1.384(6) . ?
C47 C46 1.527(6) . ?
C17 C16 1.385(8) . ?
C25 C24 1.384(7) . ?
C68 C67 1.392(6) . ?
C32 C31 1.396(7) . ?
C32 C27 1.389(7) . ?
C65 C66 1.400(7) . ?
C92 C91 1.383(8) . ?
C21 C22 1.403(6) . ?
C99 C100 1.509(7) . ?
C35 C36 1.385(7) . ?
C45 C44 1.517(6) . ?
C45 C46 1.517(7) . ?
C82 C83 1.379(7) . ?
C82 C87 1.397(6) . ?
C8 C9 1.391(7) . ?
C60 C59 1.374(7) . ?
C83 C84 1.375(7) . ?
C31 C30 1.379(7) . ?
C57 C58 1.390(7) . ?
C40 C41 1.498(7) . ?
C22 C23 1.369(7) . ?
C6 C1 1.367(7) . ?
C6 C5 1.405(8) . ?
C87 C86 1.379(7) . ?
C98 C97 1.521(6) . ?
C71 C70 1.374(8) . ?
C71 C72 1.389(8) . ?
C9 C10 1.381(7) . ?
C24 C23 1.389(7) . ?
C95 C96 1.523(6) . ?
C43 C42 1.519(6) . ?
C42 C41 1.518(7) . ?
C58 C59 1.397(7) . ?
C12 C11 1.383(8) . ?
C97 C96 1.537(7) . ?
C66 C67 1.381(7) . ?
C27 C28 1.392(7) . ?
C36 C37 1.393(8) . ?
C72 C73 1.377(7) . ?
C39 C38 1.379(6) . ?
C37 C38 1.388(7) . ?
C10 C11 1.376(8) . ?
C100 C101 1.425(8) . ?
C15 C16 1.389(7) . ?
C102 C101 1.457(8) . ?
C1 C2 1.390(7) . ?
C86 C85 1.375(8) . ?
C30 C29 1.379(9) . ?
C28 C29 1.382(10) . ?
C85 C84 1.402(8) . ?
C76 C77 1.430(8) . ?
C76 C81 1.391(8) . ?
C5 C4 1.376(8) . ?
C77 C78 1.389(8) . ?
C81 C80 1.419(9) . ?
C105 C104 1.507(9) . ?
C105 C106 1.519(8) . ?
C2 C0AA 1.382(10) . ?
O7 C104 1.391(8) . ?
O7 C107 1.421(9) . ?
C4 C0AA 1.357(10) . ?
C106 C107 1.509(9) . ?
C80 C79 1.369(11) . ?
C79 C78 1.351(10) . ?
O6 C55 1.337(13) . ?
O6 C52 1.453(15) . ?
C54 C55 1.427(13) . ?
C54 C53 1.495(14) . ?
O3 C49 1.367(14) . ?
O3 C1AA 1.347(15) . ?
C48 C49 1.453(15) . ?
C48 C50 1.500(17) . ?
C50 C1AA 1.521(19) . ?
C53 C52 1.412(17) . ?

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
O2 Tb1 N4 84.99(11) . . ?
O2 Tb1 N6 134.26(11) . . ?
O2 Tb1 N3 75.74(11) . . ?
O2 Tb1 N5 82.01(11) . . ?
O2 Tb1 N1 104.44(12) . . ?
O2 Tb1 N2 80.43(11) . . ?
O2 Tb1 C33 108.07(11) . . ?
O2 Tb1 C20 81.15(11) . . ?
O2 Tb1 C7 90.86(11) . . ?
O1 Tb1 O2 144.36(11) . . ?
O1 Tb1 N4 97.59(11) . . ?
O1 Tb1 N6 80.71(12) . . ?
O1 Tb1 N3 77.62(11) . . ?
O1 Tb1 N5 133.62(11) . . ?
O1 Tb1 N1 85.69(11) . . ?
O1 Tb1 N2 78.75(12) . . ?
O1 Tb1 C33 107.41(12) . . ?
O1 Tb1 C20 85.53(11) . . ?
O1 Tb1 C7 83.29(12) . . ?
N4 Tb1 N6 79.71(12) . . ?
N4 Tb1 N3 53.22(12) . . ?
N4 Tb1 N5 83.97(12) . . ?
N4 Tb1 N1 158.95(12) . . ?
N4 Tb1 N2 147.61(12) . . ?
N4 Tb1 C33 80.53(12) . . ?
N4 Tb1 C20 26.75(12) . . ?
N4 Tb1 C7 174.04(12) . . ?
N6 Tb1 N3 123.83(12) . . ?
N6 Tb1 C33 27.02(12) . . ?
N6 Tb1 C20 101.21(12) . . ?
N6 Tb1 C7 106.25(12) . . ?
N3 Tb1 C33 133.49(12) . . ?
N3 Tb1 C20 26.60(12) . . ?
N3 Tb1 C7 121.55(12) . . ?
N5 Tb1 N6 53.80(12) . . ?
N5 Tb1 N3 132.66(11) . . ?
N5 Tb1 N1 78.90(12) . . ?
N5 Tb1 N2 121.94(12) . . ?
N5 Tb1 C33 26.78(12) . . ?
N5 Tb1 C20 109.49(12) . . ?
N5 Tb1 C7 99.73(13) . . ?
N1 Tb1 N6 80.33(12) . . ?
N1 Tb1 N3 146.93(12) . . ?
N1 Tb1 N2 53.43(12) . . ?
N1 Tb1 C33 78.66(12) . . ?
N1 Tb1 C20 170.72(12) . . ?
N1 Tb1 C7 26.83(12) . . ?
N2 Tb1 N6 130.25(12) . . ?
N2 Tb1 N3 94.99(12) . . ?
N2 Tb1 C33 131.52(12) . . ?
N2 Tb1 C20 121.56(12) . . ?
N2 Tb1 C7 26.74(12) . . ?
C33 Tb1 C20 106.92(12) . . ?
C33 Tb1 C7 104.88(13) . . ?
C7 Tb1 C20 148.15(12) . . ?
O4 Tb2 N8 129.98(11) . . ?
O4 Tb2 N7 77.53(11) . . ?
O4 Tb2 N12 89.99(11) . . ?
O4 Tb2 N11 79.07(11) . . ?
O4 Tb2 N9 87.40(11) . . ?
O4 Tb2 N10 79.31(12) . . ?
O4 Tb2 C62 103.50(12) . . ?
O4 Tb2 C88 86.45(11) . . ?
O4 Tb2 C75 82.11(11) . . ?
O5 Tb2 O4 151.29(11) . . ?
O5 Tb2 N8 78.71(12) . . ?
O5 Tb2 N7 130.36(11) . . ?
O5 Tb2 N12 99.23(12) . . ?
O5 Tb2 N11 84.62(11) . . ?
O5 Tb2 N9 88.25(11) . . ?
O5 Tb2 N10 75.29(12) . . ?
O5 Tb2 C62 105.02(12) . . ?
O5 Tb2 C88 89.72(11) . . ?
O5 Tb2 C75 81.28(12) . . ?
N8 Tb2 C62 26.80(12) . . ?
N8 Tb2 C88 99.26(12) . . ?
N8 Tb2 C75 119.99(12) . . ?
N7 Tb2 N8 53.32(12) . . ?
N7 Tb2 N11 130.27(12) . . ?
N7 Tb2 N10 133.68(12) . . ?
N7 Tb2 C62 26.56(12) . . ?
N7 Tb2 C88 108.11(12) . . ?
N7 Tb2 C75 109.94(13) . . ?
N12 Tb2 N8 76.69(12) . . ?
N12 Tb2 N7 83.00(12) . . ?
N12 Tb2 N11 53.75(12) . . ?
N12 Tb2 N9 168.62(13) . . ?
N12 Tb2 N10 136.49(12) . . ?
N12 Tb2 C62 77.58(12) . . ?
N12 Tb2 C88 26.82(12) . . ?
N12 Tb2 C75 162.77(13) . . ?
N11 Tb2 N8 123.96(11) . . ?
N11 Tb2 N10 82.76(12) . . ?
N11 Tb2 C62 131.34(12) . . ?
N11 Tb2 C88 27.17(12) . . ?
N11 Tb2 C75 109.45(13) . . ?
N9 Tb2 N8 96.58(12) . . ?
N9 Tb2 N7 85.62(12) . . ?
N9 Tb2 N11 136.18(12) . . ?
N9 Tb2 N10 53.69(12) . . ?
N9 Tb2 C62 92.25(12) . . ?
N9 Tb2 C88 163.32(12) . . ?
N9 Tb2 C75 26.85(13) . . ?
N10 Tb2 N8 140.41(12) . . ?
N10 Tb2 C62 145.89(12) . . ?
N10 Tb2 C88 109.85(13) . . ?
N10 Tb2 C75 26.85(13) . . ?
C88 Tb2 C62 104.26(12) . . ?
C88 Tb2 C75 136.61(13) . . ?
C75 Tb2 C62 119.09(13) . . ?
C47 O2 Tb1 128.5(2) . . ?
C44 O2 Tb1 121.9(3) . . ?
C44 O2 C47 109.0(3) . . ?
C98 O4 Tb2 128.2(2) . . ?
C95 O4 Tb2 121.4(2) . . ?
C95 O4 C98 109.7(3) . . ?
C99 O5 Tb2 126.3(3) . . ?
C102 O5 Tb2 124.8(3) . . ?
C102 O5 C99 108.9(3) . . ?
C40 O1 Tb1 123.1(3) . . ?
C43 O1 Tb1 127.4(2) . . ?
C43 O1 C40 109.0(3) . . ?
C62 N8 Tb2 92.7(3) . . ?
C62 N8 C63 116.4(4) . . ?
C63 N8 Tb2 150.3(3) . . ?
C61 N7 Tb2 144.9(3) . . ?
C62 N7 Tb2 96.7(3) . . ?
C62 N7 C61 118.0(4) . . ?
C20 N4 Tb1 97.2(3) . . ?
C20 N4 C21 117.8(4) . . ?
C21 N4 Tb1 141.5(3) . . ?
C89 N12 Tb2 143.8(3) . . ?
C88 N12 Tb2 96.1(3) . . ?
C88 N12 C89 118.1(4) . . ?
C33 N6 Tb1 94.0(3) . . ?
C33 N6 C34 119.3(4) . . ?
C34 N6 Tb1 146.6(3) . . ?
C20 N3 Tb1 92.1(3) . . ?
C20 N3 C19 117.0(4) . . ?
C19 N3 Tb1 149.4(3) . . ?
C33 N5 Tb1 96.1(3) . . ?
C33 N5 C32 120.4(4) . . ?
C32 N5 Tb1 142.9(3) . . ?
C7 N1 Tb1 94.7(3) . . ?
C7 N1 C6 116.3(4) . . ?
C6 N1 Tb1 147.2(3) . . ?
C88 N11 Tb2 92.8(3) . . ?
C88 N11 C82 117.9(4) . . ?
C82 N11 Tb2 148.4(3) . . ?
C74 N9 Tb2 144.8(3) . . ?
C75 N9 Tb2 96.6(3) . . ?
C75 N9 C74 117.9(4) . . ?
C7 N2 Tb1 94.7(3) . . ?
C7 N2 C8 117.8(4) . . ?
C8 N2 Tb1 146.7(3) . . ?
N6 C33 Tb1 58.9(2) . . ?
N5 C33 Tb1 57.1(2) . . ?
N5 C33 N6 116.0(4) . . ?
C75 N10 Tb2 93.5(3) . . ?
C75 N10 C76 119.2(4) . . ?
C76 N10 Tb2 147.2(3) . . ?
N7 C61 C56 121.4(4) . . ?
N7 C61 C60 125.5(4) . . ?
C56 C61 C60 113.1(4) . . ?
N8 C62 Tb2 60.5(2) . . ?
N7 C62 Tb2 56.8(2) . . ?
N7 C62 N8 117.1(4) . . ?
N4 C20 Tb1 56.0(2) . . ?
N3 C20 Tb1 61.3(2) . . ?
N3 C20 N4 116.9(4) . . ?
C94 C89 N12 121.4(4) . . ?
C90 C89 N12 124.3(4) . . ?
C90 C89 C94 114.2(4) . . ?
F13 C56 C61 117.1(4) . . ?
F13 C56 C57 117.9(4) . . ?
C57 C56 C61 125.0(4) . . ?
N1 C7 Tb1 58.5(2) . . ?
N2 C7 Tb1 58.6(2) . . ?
N2 C7 N1 116.6(4) . . ?
C64 C63 N8 121.2(4) . . ?
C64 C63 C68 113.4(4) . . ?
C68 C63 N8 125.4(4) . . ?
F24 C94 C89 117.1(4) . . ?
F24 C94 C93 118.8(4) . . ?
C93 C94 C89 124.2(4) . . ?
F16 C64 C63 117.1(4) . . ?
F16 C64 C65 118.0(4) . . ?
C65 C64 C63 125.0(4) . . ?
C69 C74 N9 121.2(4) . . ?
C73 C74 N9 124.7(4) . . ?
C73 C74 C69 114.1(4) . . ?
F23 C90 C89 117.0(4) . . ?
F23 C90 C91 118.6(4) . . ?
C91 C90 C89 124.3(5) . . ?
C18 C19 N3 125.3(4) . . ?
C14 C19 N3 120.7(4) . . ?
C14 C19 C18 113.9(4) . . ?
F5 C18 C19 117.9(4) . . ?
F5 C18 C17 118.0(4) . . ?
C17 C18 C19 124.1(5) . . ?
F17 C69 C74 117.7(4) . . ?
F17 C69 C70 118.3(5) . . ?
C70 C69 C74 124.0(5) . . ?
F8 C26 C25 118.5(4) . . ?
F8 C26 C21 117.3(4) . . ?
C25 C26 C21 124.1(4) . . ?
F4 C13 C8 117.3(4) . . ?
F4 C13 C12 118.4(4) . . ?
C12 C13 C8 124.3(5) . . ?
N12 C88 Tb2 57.1(2) . . ?
N12 C88 N11 116.4(4) . . ?
N11 C88 Tb2 60.1(2) . . ?
C94 C93 C92 118.6(5) . . ?
F6 C14 C19 117.5(4) . . ?
F6 C14 C15 117.7(4) . . ?
C15 C14 C19 124.8(5) . . ?
C35 C34 N6 126.0(4) . . ?
C39 C34 N6 120.0(4) . . ?
C39 C34 C35 114.0(4) . . ?
O2 C47 C46 105.5(4) . . ?
C18 C17 C16 118.6(5) . . ?
C26 C25 C24 118.5(5) . . ?
F15 C68 C63 118.8(4) . . ?
F15 C68 C67 116.9(4) . . ?
C67 C68 C63 124.3(4) . . ?
C31 C32 N5 126.3(4) . . ?
C27 C32 N5 119.1(4) . . ?
C27 C32 C31 114.6(4) . . ?
C64 C65 C66 118.7(4) . . ?
C91 C92 C93 119.8(5) . . ?
C26 C21 N4 121.1(4) . . ?
C26 C21 C22 114.1(4) . . ?
C22 C21 N4 124.7(4) . . ?
O5 C99 C100 105.9(4) . . ?
F10 C35 C34 119.0(4) . . ?
F10 C35 C36 116.7(4) . . ?
C36 C35 C34 124.3(5) . . ?
C44 C45 C46 102.1(4) . . ?
C83 C82 N11 121.7(4) . . ?
C83 C82 C87 114.2(4) . . ?
C87 C82 N11 124.1(4) . . ?
C13 C8 N2 121.0(4) . . ?
C13 C8 C9 114.2(4) . . ?
C9 C8 N2 124.5(4) . . ?
F14 C60 C61 117.7(4) . . ?
F14 C60 C59 117.5(4) . . ?
C59 C60 C61 124.8(4) . . ?
F22 C83 C82 117.8(4) . . ?
F22 C83 C84 117.3(4) . . ?
C84 C83 C82 124.9(5) . . ?
F11 C31 C32 119.1(4) . . ?
F11 C31 C30 117.5(5) . . ?
C30 C31 C32 123.4(5) . . ?
C56 C57 C58 118.5(4) . . ?
O1 C40 C41 106.7(4) . . ?
F7 C22 C21 117.5(4) . . ?
F7 C22 C23 118.7(4) . . ?
C23 C22 C21 123.8(4) . . ?
N1 C6 C5 123.3(5) . . ?
C1 C6 N1 122.7(5) . . ?
C1 C6 C5 114.0(5) . . ?
F21 C87 C82 117.8(4) . . ?
F21 C87 C86 118.1(4) . . ?
C86 C87 C82 124.1(5) . . ?
O4 C98 C97 104.3(3) . . ?
C70 C71 C72 119.6(5) . . ?
O2 C44 C45 104.6(4) . . ?
C90 C91 C92 118.8(5) . . ?
F3 C9 C8 117.9(4) . . ?
F3 C9 C10 118.2(5) . . ?
C10 C9 C8 123.9(5) . . ?
N9 C75 Tb2 56.5(2) . . ?
N10 C75 Tb2 59.6(2) . . ?
N10 C75 N9 116.1(4) . . ?
C25 C24 C23 120.4(5) . . ?
O4 C95 C96 105.6(3) . . ?
O1 C43 C42 104.6(3) . . ?
C41 C42 C43 101.7(4) . . ?
C57 C58 C59 120.1(5) . . ?
C13 C12 C11 118.4(5) . . ?
C22 C23 C24 118.8(5) . . ?
C71 C70 C69 119.2(5) . . ?
C98 C97 C96 101.6(4) . . ?
C67 C66 C65 119.6(4) . . ?
C40 C41 C42 103.9(4) . . ?
C95 C96 C97 102.1(4) . . ?
F12 C27 C32 117.8(4) . . ?
F12 C27 C28 118.2(5) . . ?
C32 C27 C28 124.0(5) . . ?
C35 C36 C37 118.6(5) . . ?
C73 C72 C71 118.9(5) . . ?
F9 C39 C34 117.9(4) . . ?
F9 C39 C38 117.7(4) . . ?
C38 C39 C34 124.4(4) . . ?
C38 C37 C36 119.3(4) . . ?
C11 C10 C9 118.7(5) . . ?
C66 C67 C68 119.0(5) . . ?
C10 C11 C12 120.4(5) . . ?
C101 C100 C99 105.2(5) . . ?
C14 C15 C16 118.0(5) . . ?
C39 C38 C37 119.3(5) . . ?
O5 C102 C101 105.9(4) . . ?
C17 C16 C15 120.5(5) . . ?
C60 C59 C58 118.4(5) . . ?
C45 C46 C47 102.6(4) . . ?
F1 C1 C6 117.1(4) . . ?
F1 C1 C2 117.9(5) . . ?
C6 C1 C2 124.9(5) . . ?
C85 C86 C87 118.6(5) . . ?
C31 C30 C29 119.5(6) . . ?
F18 C73 C74 117.9(4) . . ?
F18 C73 C72 117.9(5) . . ?
C72 C73 C74 124.2(5) . . ?
C29 C28 C27 118.4(6) . . ?
C30 C29 C28 120.1(5) . . ?
C86 C85 C84 120.3(5) . . ?
N10 C76 C77 120.3(5) . . ?
C81 C76 N10 123.7(6) . . ?
C81 C76 C77 116.0(5) . . ?
F2 C5 C6 118.1(5) . . ?
F2 C5 C4 118.5(6) . . ?
C4 C5 C6 123.4(6) . . ?
C83 C84 C85 117.8(5) . . ?
F20 C77 C76 119.3(4) . . ?
F20 C77 C78 119.1(6) . . ?
C78 C77 C76 121.6(6) . . ?
F19 C81 C76 117.8(5) . . ?
F19 C81 C80 119.6(6) . . ?
C76 C81 C80 122.6(7) . . ?
C104 C105 C106 101.8(5) . . ?
C0AA C2 C1 117.6(6) . . ?
C104 O7 C107 110.3(5) . . ?
C0AA C4 C5 119.4(6) . . ?
O7 C104 C105 107.2(6) . . ?
C107 C106 C105 102.1(5) . . ?
C79 C80 C81 117.1(7) . . ?
C4 C0AA C2 120.8(6) . . ?
C78 C79 C80 123.7(6) . . ?
C79 C78 C77 118.9(7) . . ?
C100 C101 C102 109.7(5) . . ?
C55 O6 C52 108.8(8) . . ?
O7 C107 C106 106.4(5) . . ?
C55 C54 C53 103.0(8) . . ?
O6 C55 C54 108.1(9) . . ?
C1AA O3 C49 104.9(10) . . ?
C49 C48 C50 103.6(10) . . ?
O3 C49 C48 112.7(11) . . ?
C48 C50 C1AA 97.7(9) . . ?
C52 C53 C54 102.6(9) . . ?
C53 C52 O6 106.1(9) . . ?
O3 C1AA C50 112.3(10) . . ?

_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_m_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2024718'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-08-08
_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         'C47 H37 F12 Gd N6 O2, C4 H8 O'
_chemical_formula_sum            'C51 H45 F12 Gd N6 O3'
_chemical_formula_weight         1175.18
_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'
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                   13.550(3)
_cell_length_b                   18.070(4)
_cell_length_c                   22.500(5)
_cell_angle_alpha                85.81(3)
_cell_angle_beta                 75.52(3)
_cell_angle_gamma                69.65(3)
_cell_volume                     5001(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20032
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.420
_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    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.868
_exptl_transmission_factor_min   0.797
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            105125
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.202
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.980
_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                15247
_reflns_number_total             20032
_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    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         1.330
_refine_diff_density_min         -2.600
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         20032
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.048
_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)+(0.0789P)²+6.1236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1301
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O6-C91 = C91-C92 = C92-C93 = C93-C94 = C94-O6
 1.55 with sigma of 0.02
 O5-C88 = C88-C87 = C87-C89 = C89-C90 = C90-O5
 1.55 with sigma of 0.02
3. Others
 Fixed Sof: O5(0.5) C87(0.5) H87A(0.5) H87B(0.5) C88(0.5) H88B(0.5) H88A(0.5)
 C90(0.5) H90A(0.5) H90B(0.5) C89(0.5) H89A(0.5) H89B(0.5) C94(0.5) H94A(0.5)
 H94B(0.5) O6(0.5) C93(0.5) H93A(0.5) H93B(0.5) C92(0.5) H92A(0.5) H92B(0.5)
 C91(0.5) H91A(0.5) H91B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C01T(H01A,H01B), C40(H40A,H40B), C021(H02C,H02D), C022(H02E,H02F), C023(H02A,
 H02B), C43(H43A,H43B), C42(H42A,H42B), C84(H84A,H84B), C86(H86A,H86B),
 C41(H41A,H41B), C83(H83A,H83B), C85(H85A,H85B), C035(H03G,H03H), C038(H03A,
 H03B), C03E(H03C,H03D), C97(H97A,H97B), C03R(H03E,H03F), C96(H96A,H96B),
 C98(H98A,H98B), C95(H95A,H95B), C87(H87A,H87B), C88(H88B,H88A), C90(H90A,H90B),
  C89(H89A,H89B), C94(H94A,H94B), C93(H93A,H93B), C92(H92A,H92B), C91(H91A,H91B)
4.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C63(H63), C33(H33), C76(H76), C20(H20), C60(H60), C22(H22),
 C68(H68), C23(H23), C66(H66), C67(H67), C30(H30), C38(H38), C24(H24), C37(H37),
  C29(H29), C36(H36), C7(H7), C3(H3), C71(H71), C28(H28), C53(H53), C58(H58),
 C59(H59), C73(H73), C2(H2), C15(H15), C72(H72), C55(H55), C4(H4), C54(H54),
 C45(H45), C46(H46), C17(H17), C47(H47), C16(H16), C79(H79), C81(H81), C80(H80),
  C12(H12), C10(H10), C11(H11)
;
_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
Gd1 Gd 0.37111(2) 0.83392(2) 0.35041(2) 0.02227(7) Uani 1 1 d . . . . .
Gd2 Gd 0.31945(2) 0.37355(2) 0.23034(2) 0.02218(7) Uani 1 1 d . . . . .
F12 F 0.6798(2) 0.70875(17) 0.32303(13) 0.0325(6) Uani 1 1 d . . . . .
F9 F 0.2737(2) 0.69944(17) 0.55093(14) 0.0352(7) Uani 1 1 d . . . . .
F10 F 0.2744(2) 0.95940(17) 0.51321(14) 0.0363(7) Uani 1 1 d . . . . .
F24 F 0.3128(2) 0.60642(18) 0.20192(13) 0.0323(6) Uani 1 1 d . . . . .
F7 F 0.3621(2) 0.59867(17) 0.37745(14) 0.0359(7) Uani 1 1 d . . . . .
F21 F 0.4442(2) 0.30585(18) 0.38437(14) 0.0377(7) Uani 1 1 d . . . . .
F23 F 0.0032(2) 0.57423(18) 0.33658(14) 0.0350(7) Uani 1 1 d . . . . .
F6 F 0.0098(2) 0.92011(19) 0.31168(15) 0.0389(7) Uani 1 1 d . . . . .
F8 F 0.0409(2) 0.81150(19) 0.45035(15) 0.0406(7) Uani 1 1 d . . . . .
F22 F 0.0720(2) 0.45758(18) 0.43845(13) 0.0346(7) Uani 1 1 d . . . . .
F15 F 0.1681(3) 0.4267(2) 0.03842(14) 0.0455(8) Uani 1 1 d . . . . .
F11 F 0.4758(2) 0.57938(17) 0.46505(14) 0.0367(7) Uani 1 1 d . . . . .
F5 F 0.3485(2) 0.83458(19) 0.16936(14) 0.0396(7) Uani 1 1 d . . . . .
F16 F 0.0104(2) 0.4746(2) 0.25030(14) 0.0381(7) Uani 1 1 d . . . . .
F13 F 0.3173(3) 0.6009(2) 0.08017(15) 0.0501(9) Uani 1 1 d . . . . .
F1 F 0.5067(3) 0.8987(2) 0.46327(15) 0.0517(9) Uani 1 1 d . . . . .
F20 F 0.3247(3) 0.1997(2) 0.35707(14) 0.0428(8) Uani 1 1 d . . . . .
F19 F 0.6496(3) 0.1386(2) 0.20263(16) 0.0459(8) Uani 1 1 d . . . . .
F18 F 0.2206(3) 0.2770(2) 0.09616(17) 0.0565(10) Uani 1 1 d . . . . .
O3 O 0.4836(3) 0.3871(2) 0.24685(16) 0.0285(7) Uani 1 1 d . . . . .
O2 O 0.4877(3) 0.74622(19) 0.26546(14) 0.0258(7) Uani 1 1 d . . . . .
O4 O 0.1759(3) 0.3201(2) 0.27193(15) 0.0306(8) Uani 1 1 d . . . . .
F14 F 0.5768(3) 0.3607(3) 0.11663(16) 0.0563(10) Uani 1 1 d . . . . .
O1 O 0.2411(3) 0.96012(19) 0.39104(17) 0.0314(8) Uani 1 1 d . . . . .
N12 N 0.2273(3) 0.5064(2) 0.27853(17) 0.0240(8) Uani 1 1 d . . . . .
N6 N 0.3411(3) 0.8091(2) 0.46612(18) 0.0259(8) Uani 1 1 d . . . . .
N11 N 0.2700(3) 0.4088(2) 0.34607(18) 0.0255(8) Uani 1 1 d . . . . .
N5 N 0.4833(3) 0.7216(2) 0.40265(18) 0.0247(8) Uani 1 1 d . . . . .
F4 F 0.2032(4) 1.0293(2) 0.2716(2) 0.0707(13) Uani 1 1 d . . . . .
N8 N 0.1966(3) 0.4382(2) 0.15979(18) 0.0262(8) Uani 1 1 d . . . . .
N7 N 0.3639(3) 0.4478(2) 0.13609(18) 0.0261(8) Uani 1 1 d . . . . .
F2 F 0.7236(3) 0.8652(3) 0.26133(19) 0.0724(14) Uani 1 1 d . . . . .
F17 F 0.5962(3) 0.2123(3) 0.0721(2) 0.0774(14) Uani 1 1 d . . . . .
N3 N 0.2354(3) 0.8385(2) 0.28971(18) 0.0259(8) Uani 1 1 d . . . . .
N9 N 0.3861(3) 0.2661(2) 0.14995(18) 0.0289(9) Uani 1 1 d . . . . .
N4 N 0.2479(3) 0.7566(2) 0.36971(18) 0.0264(9) Uani 1 1 d . . . . .
N10 N 0.4264(3) 0.2296(2) 0.24143(18) 0.0266(8) Uani 1 1 d . . . . .
F3 F 0.5719(6) 0.9338(3) 0.16329(19) 0.0919(18) Uani 1 1 d . . . . .
C50 C 0.2685(4) 0.4660(3) 0.1219(2) 0.0281(10) Uani 1 1 d . . . . .
H50 H 0.252644 0.496755 0.087132 0.034 Uiso 1 1 calc R . . . .
N1 N 0.5169(3) 0.8894(2) 0.34081(19) 0.0270(9) Uani 1 1 d . . . . .
N2 N 0.4150(4) 0.9336(3) 0.2716(2) 0.0367(10) Uani 1 1 d . . . . .
C26 C 0.2053(4) 0.7078(3) 0.4129(2) 0.0268(10) Uani 1 1 d . . . . .
C34 C 0.5698(4) 0.6492(3) 0.3932(2) 0.0257(10) Uani 1 1 d . . . . .
C63 C 0.2193(4) 0.4840(3) 0.3367(2) 0.0256(10) Uani 1 1 d . . . . .
H63 H 0.178998 0.520276 0.369795 0.031 Uiso 1 1 calc R . . . .
C33 C 0.4244(4) 0.7416(3) 0.4589(2) 0.0246(9) Uani 1 1 d . . . . .
H33 H 0.440636 0.709193 0.492865 0.029 Uiso 1 1 calc R . . . .
C39 C 0.6679(4) 0.6421(3) 0.3510(2) 0.0279(10) Uani 1 1 d . . . . .
C25 C 0.1044(4) 0.7348(3) 0.4541(2) 0.0330(11) Uani 1 1 d . . . . .
C62 C 0.2594(4) 0.3834(3) 0.4071(2) 0.0277(10) Uani 1 1 d . . . . .
C21 C 0.2657(4) 0.6287(3) 0.4187(2) 0.0287(10) Uani 1 1 d . . . . .
C76 C 0.4401(4) 0.2111(3) 0.1837(2) 0.0274(10) Uani 1 1 d . . . . .
H76 H 0.486473 0.160635 0.166913 0.033 Uiso 1 1 calc R . . . .
C64 C 0.1615(4) 0.5830(3) 0.2674(2) 0.0257(10) Uani 1 1 d . . . . .
C19 C 0.1823(4) 0.8746(3) 0.2431(2) 0.0271(10) Uani 1 1 d . . . . .
C32 C 0.2770(4) 0.8285(3) 0.5264(2) 0.0263(10) Uani 1 1 d . . . . .
C61 C 0.1630(4) 0.4059(3) 0.4534(2) 0.0295(11) Uani 1 1 d . . . . .
C27 C 0.2423(4) 0.7768(3) 0.5683(2) 0.0301(11) Uani 1 1 d . . . . .
C31 C 0.2391(4) 0.9054(3) 0.5499(2) 0.0290(10) Uani 1 1 d . . . . .
C6 C 0.6087(4) 0.8834(3) 0.3610(3) 0.0306(11) Uani 1 1 d . . . . .
C20 C 0.1944(4) 0.7908(3) 0.3281(2) 0.0266(10) Uani 1 1 d . . . . .
H20 H 0.130359 0.782135 0.325564 0.032 Uiso 1 1 calc R . . . .
C57 C 0.3472(4) 0.3286(3) 0.4262(2) 0.0324(11) Uani 1 1 d . . . . .
C0AA C 0.6041(4) 0.8870(3) 0.4233(3) 0.0356(12) Uani 1 1 d . . . . .
C60 C 0.1527(5) 0.3773(3) 0.5118(2) 0.0352(12) Uani 1 1 d . . . . .
H60 H 0.085300 0.395212 0.541324 0.042 Uiso 1 1 calc R . . . .
C22 C 0.2312(5) 0.5803(3) 0.4624(2) 0.0347(12) Uani 1 1 d . . . . .
H22 H 0.276152 0.527154 0.465204 0.042 Uiso 1 1 calc R . . . .
C01T C 0.6072(4) 0.4482(3) 0.2550(3) 0.0375(12) Uani 1 1 d . . . . .
H01A H 0.617818 0.486445 0.279996 0.045 Uiso 1 1 calc R . . . .
H01B H 0.644832 0.451240 0.211626 0.045 Uiso 1 1 calc R . . . .
C35 C 0.5672(4) 0.5784(3) 0.4223(2) 0.0309(11) Uani 1 1 d . . . . .
C69 C 0.2038(4) 0.6320(3) 0.2254(2) 0.0284(10) Uani 1 1 d . . . . .
C68 C 0.1420(5) 0.7045(3) 0.2076(2) 0.0348(12) Uani 1 1 d . . . . .
H68 H 0.174650 0.734820 0.178196 0.042 Uiso 1 1 calc R . . . .
C23 C 0.1298(5) 0.6099(3) 0.5024(2) 0.0367(12) Uani 1 1 d . . . . .
H23 H 0.104764 0.576830 0.532675 0.044 Uiso 1 1 calc R . . . .
C40 C 0.5719(4) 0.7590(3) 0.2153(2) 0.0290(10) Uani 1 1 d . . . . .
H40A H 0.622735 0.775626 0.231443 0.035 Uiso 1 1 calc R . . . .
H40B H 0.539666 0.799998 0.187381 0.035 Uiso 1 1 calc R . . . .
C66 C -0.0144(5) 0.6881(3) 0.2772(3) 0.0385(13) Uani 1 1 d . . . . .
H66 H -0.089954 0.707440 0.295704 0.046 Uiso 1 1 calc R . . . .
C75 C 0.4836(4) 0.1720(3) 0.2781(2) 0.0304(11) Uani 1 1 d . . . . .
C021 C 0.4889(4) 0.4627(3) 0.2617(3) 0.0335(11) Uani 1 1 d . . . . .
H02C H 0.447048 0.479763 0.304108 0.040 Uiso 1 1 calc R . . . .
H02D H 0.459507 0.503828 0.232991 0.040 Uiso 1 1 calc R . . . .
C022 C 0.5839(4) 0.3245(3) 0.2538(3) 0.0326(11) Uani 1 1 d . . . . .
H02E H 0.626659 0.298579 0.213664 0.039 Uiso 1 1 calc R . . . .
H02F H 0.567052 0.284015 0.282617 0.039 Uiso 1 1 calc R . . . .
C023 C 0.2642(4) 1.0327(3) 0.3948(3) 0.0359(12) Uani 1 1 d . . . . .
H02A H 0.290006 1.051136 0.353217 0.043 Uiso 1 1 calc R . . . .
H02B H 0.320521 1.023850 0.417937 0.043 Uiso 1 1 calc R . . . .
C67 C 0.0318(5) 0.7320(3) 0.2333(3) 0.0400(13) Uani 1 1 d . . . . .
H67 H -0.012461 0.781119 0.220832 0.048 Uiso 1 1 calc R . . . .
C30 C 0.1710(4) 0.9312(3) 0.6063(3) 0.0360(12) Uani 1 1 d . . . . .
H30 H 0.145973 0.985179 0.618224 0.043 Uiso 1 1 calc R . . . .
C77 C 0.4051(5) 0.2475(3) 0.0874(2) 0.0376(13) Uani 1 1 d . . . . .
C49 C 0.4414(4) 0.4798(3) 0.1025(2) 0.0329(11) Uani 1 1 d . . . . .
C51 C 0.0969(4) 0.4505(3) 0.1457(2) 0.0320(11) Uani 1 1 d . . . . .
C38 C 0.7557(4) 0.5728(3) 0.3377(2) 0.0328(11) Uani 1 1 d . . . . .
H38 H 0.820422 0.571669 0.308491 0.039 Uiso 1 1 calc R . . . .
C43 C 0.4685(4) 0.6750(3) 0.2526(2) 0.0323(11) Uani 1 1 d . . . . .
H43A H 0.390487 0.686175 0.255528 0.039 Uiso 1 1 calc R . . . .
H43B H 0.492446 0.633003 0.282027 0.039 Uiso 1 1 calc R . . . .
C14 C 0.0710(4) 0.9149(3) 0.2537(3) 0.0339(12) Uani 1 1 d . . . . .
C65 C 0.0498(4) 0.6163(3) 0.2937(2) 0.0299(11) Uani 1 1 d . . . . .
C24 C 0.0649(5) 0.6880(4) 0.4981(2) 0.0378(12) Uani 1 1 d . . . . .
H24 H -0.005116 0.708761 0.524852 0.045 Uiso 1 1 calc R . . . .
C37 C 0.7469(4) 0.5050(3) 0.3681(3) 0.0386(13) Uani 1 1 d . . . . .
H37 H 0.806176 0.456745 0.359818 0.046 Uiso 1 1 calc R . . . .
C29 C 0.1397(4) 0.8762(4) 0.6455(3) 0.0388(13) Uani 1 1 d . . . . .
H29 H 0.092928 0.892186 0.684928 0.047 Uiso 1 1 calc R . . . .
C42 C 0.5348(5) 0.6501(3) 0.1878(2) 0.0351(12) Uani 1 1 d . . . . .
H42A H 0.492312 0.675354 0.157290 0.042 Uiso 1 1 calc R . . . .
H42B H 0.560356 0.592088 0.182327 0.042 Uiso 1 1 calc R . . . .
C70 C 0.4337(5) 0.1598(3) 0.3374(3) 0.0367(12) Uani 1 1 d . . . . .
C52 C 0.0804(4) 0.4442(4) 0.0875(2) 0.0374(12) Uani 1 1 d . . . . .
C18 C 0.2398(4) 0.8739(3) 0.1826(3) 0.0352(12) Uani 1 1 d . . . . .
C84 C 0.0095(4) 0.3074(4) 0.3257(3) 0.0377(13) Uani 1 1 d . . . . .
H84A H -0.027697 0.293566 0.366420 0.045 Uiso 1 1 calc R . . . .
H84B H -0.044793 0.345621 0.306000 0.045 Uiso 1 1 calc R . . . .
C86 C 0.1662(5) 0.2523(4) 0.2451(3) 0.0554(19) Uani 1 1 d . . . . .
H86A H 0.233746 0.206271 0.241780 0.067 Uiso 1 1 calc R . . . .
H86B H 0.153421 0.264997 0.203540 0.067 Uiso 1 1 calc R . . . .
C36 C 0.6519(5) 0.5073(3) 0.4108(3) 0.0385(13) Uani 1 1 d . . . . .
H36 H 0.645289 0.460903 0.431500 0.046 Uiso 1 1 calc R . . . .
C7 C 0.4974(5) 0.9343(3) 0.2919(2) 0.0334(12) Uani 1 1 d . . . . .
H7 H 0.540977 0.964880 0.273045 0.040 Uiso 1 1 calc R . . . .
C3 C 0.7912(5) 0.8700(3) 0.4061(4) 0.0503(17) Uani 1 1 d . . . . .
H3 H 0.852474 0.865622 0.421157 0.060 Uiso 1 1 calc R . . . .
C74 C 0.5941(5) 0.1285(3) 0.2601(3) 0.0374(12) Uani 1 1 d . . . . .
C71 C 0.4856(6) 0.1105(3) 0.3782(3) 0.0442(15) Uani 1 1 d . . . . .
H71 H 0.447043 0.104465 0.418673 0.053 Uiso 1 1 calc R . . . .
C41 C 0.6299(4) 0.6796(3) 0.1822(3) 0.0372(12) Uani 1 1 d . . . . .
H41A H 0.684959 0.644007 0.202781 0.045 Uiso 1 1 calc R . . . .
H41B H 0.664828 0.685665 0.138754 0.045 Uiso 1 1 calc R . . . .
C83 C 0.0967(4) 0.3397(4) 0.3308(2) 0.0361(12) Uani 1 1 d . . . . .
H83A H 0.066008 0.397569 0.337978 0.043 Uiso 1 1 calc R . . . .
H83B H 0.130238 0.314618 0.364895 0.043 Uiso 1 1 calc R . . . .
C44 C 0.4218(6) 0.5541(4) 0.0765(2) 0.0435(15) Uani 1 1 d . . . . .
C28 C 0.1768(4) 0.7982(3) 0.6269(3) 0.0365(12) Uani 1 1 d . . . . .
H28 H 0.157762 0.759681 0.653846 0.044 Uiso 1 1 calc R . . . .
C53 C -0.0181(5) 0.4533(4) 0.0759(3) 0.0460(15) Uani 1 1 d . . . . .
H53 H -0.023840 0.447964 0.035286 0.055 Uiso 1 1 calc R . . . .
C48 C 0.5502(5) 0.4357(4) 0.0955(2) 0.0449(15) Uani 1 1 d . . . . .
C58 C 0.3408(5) 0.2965(3) 0.4840(3) 0.0369(12) Uani 1 1 d . . . . .
H58 H 0.402434 0.257846 0.494086 0.044 Uiso 1 1 calc R . . . .
C85 C 0.0747(6) 0.2345(4) 0.2856(3) 0.0553(18) Uani 1 1 d . . . . .
H85A H 0.100725 0.188149 0.311021 0.066 Uiso 1 1 calc R . . . .
H85B H 0.029873 0.223161 0.261230 0.066 Uiso 1 1 calc R . . . .
C59 C 0.2426(5) 0.3217(4) 0.5269(2) 0.0412(13) Uani 1 1 d . . . . .
H59 H 0.236822 0.300800 0.567119 0.049 Uiso 1 1 calc R . . . .
C73 C 0.6509(5) 0.0781(3) 0.2990(3) 0.0468(15) Uani 1 1 d . . . . .
H73 H 0.726186 0.049733 0.285128 0.056 Uiso 1 1 calc R . . . .
C2 C 0.8012(5) 0.8653(4) 0.3433(4) 0.0552(19) Uani 1 1 d . . . . .
H2 H 0.869010 0.858022 0.315017 0.066 Uiso 1 1 calc R . . . .
C15 C 0.0191(5) 0.9501(4) 0.2079(3) 0.0452(14) Uani 1 1 d . . . . .
H15 H -0.057147 0.976271 0.217043 0.054 Uiso 1 1 calc R . . . .
C56 C 0.0028(4) 0.4665(3) 0.1923(2) 0.0352(12) Uani 1 1 d . . . . .
C72 C 0.5959(6) 0.0700(4) 0.3582(3) 0.0484(16) Uani 1 1 d . . . . .
H72 H 0.634051 0.036334 0.385610 0.058 Uiso 1 1 calc R . . . .
C035 C 0.6465(5) 0.3654(3) 0.2789(3) 0.0439(14) Uani 1 1 d . . . . .
H03G H 0.628770 0.365237 0.324338 0.053 Uiso 1 1 calc R . . . .
H03H H 0.725718 0.339975 0.263070 0.053 Uiso 1 1 calc R . . . .
C9 C 0.2793(9) 1.0275(4) 0.2222(4) 0.070(3) Uani 1 1 d . . . . .
C55 C -0.0977(4) 0.4761(4) 0.1840(3) 0.0450(15) Uani 1 1 d . . . . .
H55 H -0.158679 0.486409 0.218033 0.054 Uiso 1 1 calc R . . . .
C038 C 0.1262(4) 0.9753(4) 0.4156(3) 0.0475(15) Uani 1 1 d . . . . .
H03A H 0.092679 0.967134 0.383360 0.057 Uiso 1 1 calc R . . . .
H03B H 0.114235 0.939529 0.449958 0.057 Uiso 1 1 calc R . . . .
C4 C 0.6922(5) 0.8811(4) 0.4462(3) 0.0486(16) Uani 1 1 d . . . . .
H4 H 0.684394 0.884656 0.489102 0.058 Uiso 1 1 calc R . . . .
C54 C -0.1091(5) 0.4704(4) 0.1248(3) 0.0481(15) Uani 1 1 d . . . . .
H54 H -0.178363 0.478090 0.117941 0.058 Uiso 1 1 calc R . . . .
C45 C 0.5022(7) 0.5839(5) 0.0482(3) 0.061(2) Uani 1 1 d . . . . .
H45 H 0.484136 0.635438 0.031602 0.074 Uiso 1 1 calc R . . . .
C1 C 0.7113(5) 0.8713(4) 0.3228(3) 0.0475(16) Uani 1 1 d . . . . .
C82 C 0.3242(6) 0.2542(3) 0.0601(3) 0.0458(15) Uani 1 1 d . . . . .
C03E C 0.1583(5) 1.0928(4) 0.4279(4) 0.064(2) Uani 1 1 d . . . . .
H03C H 0.164337 1.108163 0.467811 0.076 Uiso 1 1 calc R . . . .
H03D H 0.138825 1.140751 0.402870 0.076 Uiso 1 1 calc R . . . .
C46 C 0.6070(8) 0.5394(6) 0.0444(3) 0.075(3) Uani 1 1 d . . . . .
H46 H 0.662484 0.560463 0.025808 0.090 Uiso 1 1 calc R . . . .
C8 C 0.3907(7) 0.9799(4) 0.2205(3) 0.0561(19) Uani 1 1 d . . . . .
C17 C 0.1943(5) 0.9081(4) 0.1352(3) 0.0463(15) Uani 1 1 d . . . . .
H17 H 0.237611 0.906339 0.094634 0.056 Uiso 1 1 calc R . . . .
C47 C 0.6341(6) 0.4651(6) 0.0666(3) 0.066(2) Uani 1 1 d . . . . .
H47 H 0.707942 0.433441 0.062809 0.079 Uiso 1 1 calc R . . . .
C16 C 0.0810(5) 0.9462(4) 0.1487(3) 0.0558(18) Uani 1 1 d . . . . .
H16 H 0.046816 0.969515 0.116482 0.067 Uiso 1 1 calc R . . . .
C79 C 0.5289(8) 0.2018(5) -0.0130(3) 0.079(3) Uani 1 1 d . . . . .
H79 H 0.600821 0.183563 -0.037846 0.095 Uiso 1 1 calc R . . . .
C81 C 0.3388(8) 0.2362(4) -0.0019(3) 0.069(2) Uani 1 1 d . . . . .
H81 H 0.279052 0.241883 -0.018839 0.083 Uiso 1 1 calc R . . . .
C80 C 0.4441(9) 0.2098(4) -0.0369(3) 0.080(3) Uani 1 1 d . . . . .
H80 H 0.457081 0.196861 -0.079012 0.096 Uiso 1 1 calc R . . . .
C78 C 0.5099(6) 0.2205(4) 0.0483(3) 0.060(2) Uani 1 1 d . . . . .
C97 C 0.8804(8) 0.1684(5) 0.1727(5) 0.085(3) Uani 1 1 d . . . . .
H97A H 0.817097 0.183983 0.208391 0.102 Uiso 1 1 calc R . . . .
H97B H 0.907529 0.110218 0.168252 0.102 Uiso 1 1 calc R . . . .
C13 C 0.4642(11) 0.9798(6) 0.1673(4) 0.082(3) Uani 1 1 d . . . . .
O7 O 0.9609(8) 0.1938(5) 0.1816(5) 0.152(4) Uani 1 1 d . . . . .
C03R C 0.0799(5) 1.0567(5) 0.4368(6) 0.106(4) Uani 1 1 d . . . . .
H03E H 0.024019 1.086281 0.414457 0.127 Uiso 1 1 calc R . . . .
H03F H 0.043861 1.058693 0.481020 0.127 Uiso 1 1 calc R . . . .
C96 C 0.8705(7) 0.2824(5) 0.1146(4) 0.073(2) Uani 1 1 d . . . . .
H96A H 0.885902 0.302328 0.072364 0.087 Uiso 1 1 calc R . . . .
H96B H 0.808588 0.323393 0.140607 0.087 Uiso 1 1 calc R . . . .
C12 C 0.4371(13) 1.0248(6) 0.1139(4) 0.109(5) Uani 1 1 d . . . . .
H12 H 0.490205 1.024249 0.077142 0.130 Uiso 1 1 calc R . . . .
C98 C 0.8482(7) 0.2063(5) 0.1152(4) 0.076(2) Uani 1 1 d . . . . .
H98A H 0.892945 0.173319 0.078294 0.092 Uiso 1 1 calc R . . . .
H98B H 0.770621 0.216057 0.117822 0.092 Uiso 1 1 calc R . . . .
C10 C 0.2507(11) 1.0700(5) 0.1722(5) 0.097(4) Uani 1 1 d . . . . .
H10 H 0.176837 1.100234 0.174322 0.116 Uiso 1 1 calc R . . . .
C11 C 0.3263(13) 1.0692(6) 0.1206(6) 0.110(5) Uani 1 1 d . . . . .
H11 H 0.304336 1.099842 0.087048 0.132 Uiso 1 1 calc R . . . .
C95 C 0.9685(8) 0.2585(6) 0.1406(6) 0.107(4) Uani 1 1 d . . . . .
H95A H 1.035671 0.241248 0.107414 0.129 Uiso 1 1 calc R . . . .
H95B H 0.968963 0.303209 0.163376 0.129 Uiso 1 1 calc R . . . .
O5 O -0.0629(12) 0.7980(8) 0.1062(6) 0.103(5) Uani 0.5 1 d D . P . .
C87 C 0.0453(11) 0.6571(9) 0.0740(9) 0.070(4) Uani 0.5 1 d D . P . .
H87A H 0.084087 0.625824 0.035545 0.084 Uiso 0.5 1 calc R . P . .
H87B H 0.076998 0.630459 0.108285 0.084 Uiso 0.5 1 calc R . P . .
C88 C 0.0417(13) 0.7406(11) 0.0674(6) 0.110(10) Uani 0.5 1 d D . P . .
H88B H 0.048106 0.755368 0.023692 0.132 Uiso 0.5 1 calc R . P . .
H88A H 0.104481 0.745214 0.079785 0.132 Uiso 0.5 1 calc R . P . .
C90 C -0.1339(11) 0.7516(7) 0.1164(9) 0.068(5) Uani 0.5 1 d D . P . .
H90A H -0.161195 0.745705 0.160938 0.082 Uiso 0.5 1 calc R . P . .
H90B H -0.196811 0.778285 0.098432 0.082 Uiso 0.5 1 calc R . P . .
C89 C -0.0728(11) 0.6747(10) 0.0875(11) 0.095(7) Uani 0.5 1 d D . P . .
H89A H -0.093904 0.672369 0.048816 0.115 Uiso 0.5 1 calc R . P . .
H89B H -0.091569 0.633684 0.114953 0.115 Uiso 0.5 1 calc R . P . .
C94 C 0.1645(11) 1.0778(9) 0.0125(7) 0.064(4) Uani 0.5 1 d D . P . .
H94A H 0.143359 1.127767 -0.009970 0.076 Uiso 0.5 1 calc R . P . .
H94B H 0.164512 1.088319 0.055070 0.076 Uiso 0.5 1 calc R . P . .
O6 O 0.1025(13) 1.0293(10) 0.0094(6) 0.115(5) Uani 0.5 1 d D . P . .
C93 C 0.2621(12) 1.0214(12) -0.0190(7) 0.088(7) Uani 0.5 1 d D . P . .
H93A H 0.283456 0.974471 0.006774 0.105 Uiso 0.5 1 calc R . P . .
H93B H 0.321003 1.044107 -0.029056 0.105 Uiso 0.5 1 calc R . P . .
C92 C 0.2419(15) 0.9986(12) -0.0773(8) 0.110(8) Uani 0.5 1 d D . P . .
H92A H 0.224998 1.043533 -0.105461 0.132 Uiso 0.5 1 calc R . P . .
H92B H 0.302723 0.953320 -0.099234 0.132 Uiso 0.5 1 calc R . P . .
C91 C 0.1518(18) 0.9786(14) -0.0488(12) 0.150(13) Uani 0.5 1 d D . P . .
H91A H 0.172929 0.921778 -0.038847 0.180 Uiso 0.5 1 calc R . P . .
H91B H 0.099921 0.990576 -0.075253 0.180 Uiso 0.5 1 calc R . 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
Gd1 O2 2.419(3) . ?
Gd1 O1 2.417(3) . ?
Gd1 N6 2.563(4) . ?
Gd1 N5 2.492(4) . ?
Gd1 N3 2.527(4) . ?
Gd1 N4 2.470(4) . ?
Gd1 N1 2.467(4) . ?
Gd1 N2 2.548(5) . ?
Gd1 C33 2.952(5) . ?
Gd1 C20 2.923(5) . ?
Gd1 C7 2.938(5) . ?
Gd2 O3 2.440(3) . ?
Gd2 O4 2.419(3) . ?
Gd2 N12 2.473(4) . ?
Gd2 N11 2.590(4) . ?
Gd2 N8 2.521(4) . ?
Gd2 N7 2.483(4) . ?
Gd2 N9 2.517(4) . ?
Gd2 N10 2.528(4) . ?
Gd2 C50 2.945(5) . ?
Gd2 C63 2.956(5) . ?
Gd2 C76 2.940(5) . ?
F12 C39 1.359(6) . ?
F9 C27 1.368(6) . ?
F10 C31 1.368(6) . ?
F24 C69 1.358(6) . ?
F7 C21 1.355(6) . ?
F21 C57 1.359(6) . ?
F23 C65 1.354(6) . ?
F6 C14 1.349(6) . ?
F8 C25 1.362(6) . ?
F22 C61 1.366(6) . ?
F15 C52 1.365(6) . ?
F11 C35 1.360(6) . ?
F5 C18 1.358(6) . ?
F16 C56 1.358(6) . ?
F13 C44 1.359(8) . ?
F1 C0AA 1.354(6) . ?
F20 C70 1.370(7) . ?
F19 C74 1.358(7) . ?
F18 C82 1.369(8) . ?
O3 C021 1.458(6) . ?
O3 C022 1.470(6) . ?
O2 C40 1.460(6) . ?
O2 C43 1.461(6) . ?
O4 C86 1.463(7) . ?
O4 C83 1.458(6) . ?
F14 C48 1.357(8) . ?
O1 C023 1.463(6) . ?
O1 C038 1.449(6) . ?
N12 C63 1.330(6) . ?
N12 C64 1.406(6) . ?
N6 C33 1.330(6) . ?
N6 C32 1.409(6) . ?
N11 C63 1.321(6) . ?
N11 C62 1.403(6) . ?
N5 C34 1.408(6) . ?
N5 C33 1.316(6) . ?
F4 C9 1.306(11) . ?
N8 C50 1.339(6) . ?
N8 C51 1.404(6) . ?
N7 C50 1.332(6) . ?
N7 C49 1.404(6) . ?
F2 C1 1.359(8) . ?
F17 C78 1.362(9) . ?
N3 C19 1.412(6) . ?
N3 C20 1.335(6) . ?
N9 C76 1.326(6) . ?
N9 C77 1.409(6) . ?
N4 C26 1.415(6) . ?
N4 C20 1.313(6) . ?
N10 C76 1.317(6) . ?
N10 C75 1.414(6) . ?
F3 C13 1.389(12) . ?
N1 C6 1.396(7) . ?
N1 C7 1.343(7) . ?
N2 C7 1.312(7) . ?
N2 C8 1.410(7) . ?
C26 C25 1.392(7) . ?
C26 C21 1.394(7) . ?
C34 C39 1.397(7) . ?
C34 C35 1.401(7) . ?
C39 C38 1.383(7) . ?
C25 C24 1.381(8) . ?
C62 C61 1.404(7) . ?
C62 C57 1.398(7) . ?
C21 C22 1.370(7) . ?
C64 C69 1.402(7) . ?
C64 C65 1.404(7) . ?
C19 C14 1.394(7) . ?
C19 C18 1.388(7) . ?
C32 C27 1.393(7) . ?
C32 C31 1.396(7) . ?
C61 C60 1.368(7) . ?
C27 C28 1.388(7) . ?
C31 C30 1.372(7) . ?
C6 C0AA 1.394(8) . ?
C6 C1 1.392(7) . ?
C57 C58 1.380(7) . ?
C0AA C4 1.383(8) . ?
C60 C59 1.384(8) . ?
C22 C23 1.387(8) . ?
C01T C021 1.502(7) . ?
C01T C035 1.510(8) . ?
C35 C36 1.382(7) . ?
C69 C68 1.380(7) . ?
C68 C67 1.381(8) . ?
C23 C24 1.391(8) . ?
C40 C41 1.520(7) . ?
C66 C67 1.386(9) . ?
C66 C65 1.372(7) . ?
C75 C70 1.377(8) . ?
C75 C74 1.395(8) . ?
C022 C035 1.525(8) . ?
C023 C03E 1.514(8) . ?
C30 C29 1.386(8) . ?
C77 C82 1.353(9) . ?
C77 C78 1.409(9) . ?
C49 C44 1.388(8) . ?
C49 C48 1.386(8) . ?
C51 C52 1.401(7) . ?
C51 C56 1.389(7) . ?
C38 C37 1.386(8) . ?
C43 C42 1.515(7) . ?
C14 C15 1.385(8) . ?
C37 C36 1.389(8) . ?
C29 C28 1.379(8) . ?
C42 C41 1.533(8) . ?
C70 C71 1.377(8) . ?
C52 C53 1.377(8) . ?
C18 C17 1.366(8) . ?
C84 C83 1.519(7) . ?
C84 C85 1.514(8) . ?
C86 C85 1.463(8) . ?
C3 C2 1.392(10) . ?
C3 C4 1.374(9) . ?
C74 C73 1.386(8) . ?
C71 C72 1.387(10) . ?
C44 C45 1.377(9) . ?
C53 C54 1.390(9) . ?
C48 C47 1.414(9) . ?
C58 C59 1.382(8) . ?
C73 C72 1.380(9) . ?
C2 C1 1.374(9) . ?
C15 C16 1.377(9) . ?
C56 C55 1.370(8) . ?
C9 C8 1.447(12) . ?
C9 C10 1.375(10) . ?
C55 C54 1.393(8) . ?
C038 C03R 1.447(9) . ?
C45 C46 1.351(12) . ?
C82 C81 1.404(9) . ?
C03E C03R 1.398(10) . ?
C46 C47 1.356(13) . ?
C8 C13 1.351(12) . ?
C17 C16 1.410(9) . ?
C79 C80 1.348(13) . ?
C79 C78 1.383(9) . ?
C81 C80 1.380(12) . ?
C97 O7 1.382(11) . ?
C97 C98 1.511(12) . ?
C13 C12 1.452(13) . ?
O7 C95 1.452(12) . ?
C96 C98 1.506(11) . ?
C96 C95 1.499(13) . ?
C12 C11 1.409(17) . ?
C10 C11 1.341(17) . ?
O5 C88 1.529(15) . ?
O5 C90 1.451(14) . ?
C87 C88 1.490(16) . ?
C87 C89 1.474(15) . ?
C90 C89 1.449(14) . ?
C94 O6 1.423(15) . ?
C94 C93 1.410(15) . ?
O6 C91 1.520(16) . ?
C93 C92 1.518(16) . ?
C92 C91 1.384(16) . ?

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
O2 Gd1 N6 129.53(12) . . ?
O2 Gd1 N5 77.52(12) . . ?
O2 Gd1 N3 79.43(12) . . ?
O2 Gd1 N4 89.85(12) . . ?
O2 Gd1 N1 87.49(12) . . ?
O2 Gd1 N2 79.67(13) . . ?
O2 Gd1 C33 103.17(12) . . ?
O2 Gd1 C20 86.62(12) . . ?
O2 Gd1 C7 82.25(13) . . ?
O1 Gd1 O2 151.54(12) . . ?
O1 Gd1 N6 78.93(13) . . ?
O1 Gd1 N5 130.25(13) . . ?
O1 Gd1 N3 84.10(12) . . ?
O1 Gd1 N4 98.79(13) . . ?
O1 Gd1 N1 88.65(13) . . ?
O1 Gd1 N2 75.43(14) . . ?
O1 Gd1 C33 105.15(13) . . ?
O1 Gd1 C20 89.21(12) . . ?
O1 Gd1 C7 81.60(14) . . ?
N6 Gd1 C33 26.73(12) . . ?
N6 Gd1 C20 98.75(13) . . ?
N6 Gd1 C7 120.49(14) . . ?
N5 Gd1 N6 52.96(13) . . ?
N5 Gd1 N3 130.35(13) . . ?
N5 Gd1 N2 133.67(15) . . ?
N5 Gd1 C33 26.27(12) . . ?
N5 Gd1 C20 108.05(14) . . ?
N5 Gd1 C7 110.14(15) . . ?
N3 Gd1 N6 123.43(13) . . ?
N3 Gd1 N2 83.17(14) . . ?
N3 Gd1 C33 131.06(13) . . ?
N3 Gd1 C20 27.14(13) . . ?
N3 Gd1 C7 109.49(14) . . ?
N4 Gd1 N6 76.47(13) . . ?
N4 Gd1 N5 83.12(13) . . ?
N4 Gd1 N3 53.43(13) . . ?
N4 Gd1 N2 136.58(14) . . ?
N4 Gd1 C33 77.64(13) . . ?
N4 Gd1 C20 26.52(13) . . ?
N4 Gd1 C7 162.48(14) . . ?
N1 Gd1 N6 96.88(13) . . ?
N1 Gd1 N5 85.64(13) . . ?
N1 Gd1 N3 136.40(13) . . ?
N1 Gd1 N4 168.76(13) . . ?
N1 Gd1 N2 53.48(14) . . ?
N1 Gd1 C33 92.33(13) . . ?
N1 Gd1 C20 163.51(14) . . ?
N1 Gd1 C7 27.01(14) . . ?
N2 Gd1 N6 140.56(14) . . ?
N2 Gd1 C33 145.76(14) . . ?
N2 Gd1 C20 110.23(15) . . ?
N2 Gd1 C7 26.48(15) . . ?
C20 Gd1 C33 104.01(13) . . ?
C20 Gd1 C7 136.62(15) . . ?
C7 Gd1 C33 119.34(14) . . ?
O3 Gd2 N12 84.91(12) . . ?
O3 Gd2 N11 76.10(12) . . ?
O3 Gd2 N8 134.07(12) . . ?
O3 Gd2 N7 81.98(13) . . ?
O3 Gd2 N9 104.83(13) . . ?
O3 Gd2 N10 80.68(12) . . ?
O3 Gd2 C50 107.97(13) . . ?
O3 Gd2 C63 81.33(12) . . ?
O3 Gd2 C76 91.09(13) . . ?
O4 Gd2 O3 144.36(12) . . ?
O4 Gd2 N12 97.79(12) . . ?
O4 Gd2 N11 77.51(12) . . ?
O4 Gd2 N8 80.89(13) . . ?
O4 Gd2 N7 133.65(13) . . ?
O4 Gd2 N9 85.08(13) . . ?
O4 Gd2 N10 78.49(13) . . ?
O4 Gd2 C50 107.51(13) . . ?
O4 Gd2 C63 85.63(12) . . ?
O4 Gd2 C76 82.92(13) . . ?
N12 Gd2 N11 52.87(13) . . ?
N12 Gd2 N8 79.61(13) . . ?
N12 Gd2 N7 83.94(13) . . ?
N12 Gd2 N9 159.10(13) . . ?
N12 Gd2 N10 147.80(13) . . ?
N12 Gd2 C50 80.48(13) . . ?
N12 Gd2 C63 26.49(13) . . ?
N12 Gd2 C76 174.06(13) . . ?
N11 Gd2 C50 133.05(13) . . ?
N11 Gd2 C63 26.51(13) . . ?
N11 Gd2 C76 121.87(13) . . ?
N8 Gd2 N11 123.30(13) . . ?
N8 Gd2 N10 130.16(13) . . ?
N8 Gd2 C50 26.96(13) . . ?
N8 Gd2 C63 100.80(13) . . ?
N8 Gd2 C76 106.31(14) . . ?
N7 Gd2 N11 132.51(13) . . ?
N7 Gd2 N8 53.68(13) . . ?
N7 Gd2 N9 79.28(13) . . ?
N7 Gd2 N10 121.89(13) . . ?
N7 Gd2 C50 26.73(13) . . ?
N7 Gd2 C63 109.28(14) . . ?
N7 Gd2 C76 99.86(13) . . ?
N9 Gd2 N11 146.93(13) . . ?
N9 Gd2 N8 80.42(14) . . ?
N9 Gd2 N10 53.09(13) . . ?
N9 Gd2 C50 78.92(13) . . ?
N9 Gd2 C63 170.31(13) . . ?
N9 Gd2 C76 26.72(13) . . ?
N10 Gd2 N11 95.55(13) . . ?
N10 Gd2 C50 131.39(13) . . ?
N10 Gd2 C63 122.03(13) . . ?
N10 Gd2 C76 26.53(13) . . ?
C50 Gd2 C63 106.58(14) . . ?
C76 Gd2 C50 104.97(14) . . ?
C76 Gd2 C63 148.38(13) . . ?
C021 O3 Gd2 122.6(3) . . ?
C021 O3 C022 108.4(4) . . ?
C022 O3 Gd2 128.4(3) . . ?
C40 O2 Gd1 128.5(3) . . ?
C40 O2 C43 109.4(3) . . ?
C43 O2 Gd1 121.4(3) . . ?
C86 O4 Gd2 123.8(3) . . ?
C83 O4 Gd2 127.4(3) . . ?
C83 O4 C86 108.2(4) . . ?
C023 O1 Gd1 126.4(3) . . ?
C038 O1 Gd1 124.4(3) . . ?
C038 O1 C023 109.2(4) . . ?
C63 N12 Gd2 97.5(3) . . ?
C63 N12 C64 117.5(4) . . ?
C64 N12 Gd2 141.5(3) . . ?
C33 N6 Gd1 93.2(3) . . ?
C33 N6 C32 116.2(4) . . ?
C32 N6 Gd1 150.1(3) . . ?
C63 N11 Gd2 92.4(3) . . ?
C63 N11 C62 117.6(4) . . ?
C62 N11 Gd2 148.7(3) . . ?
C34 N5 Gd1 144.4(3) . . ?
C33 N5 Gd1 96.8(3) . . ?
C33 N5 C34 118.4(4) . . ?
C50 N8 Gd2 94.5(3) . . ?
C50 N8 C51 119.0(4) . . ?
C51 N8 Gd2 146.5(3) . . ?
C50 N7 Gd2 96.3(3) . . ?
C50 N7 C49 120.0(4) . . ?
C49 N7 Gd2 143.1(3) . . ?
C19 N3 Gd1 148.0(3) . . ?
C20 N3 Gd1 93.2(3) . . ?
C20 N3 C19 117.9(4) . . ?
C76 N9 Gd2 94.7(3) . . ?
C76 N9 C77 116.8(4) . . ?
C77 N9 Gd2 146.6(3) . . ?
C26 N4 Gd1 143.6(3) . . ?
C20 N4 Gd1 96.4(3) . . ?
C20 N4 C26 118.1(4) . . ?
C76 N10 Gd2 94.5(3) . . ?
C76 N10 C75 118.0(4) . . ?
C75 N10 Gd2 146.6(3) . . ?
N8 C50 Gd2 58.6(3) . . ?
N7 C50 Gd2 57.0(2) . . ?
N7 C50 N8 115.5(4) . . ?
C6 N1 Gd1 144.5(3) . . ?
C7 N1 Gd1 96.4(3) . . ?
C7 N1 C6 118.4(4) . . ?
C7 N2 Gd1 93.6(3) . . ?
C7 N2 C8 118.8(5) . . ?
C8 N2 Gd1 147.6(4) . . ?
C25 C26 N4 123.6(5) . . ?
C25 C26 C21 115.2(5) . . ?
C21 C26 N4 121.1(4) . . ?
C39 C34 N5 121.0(4) . . ?
C39 C34 C35 113.7(4) . . ?
C35 C34 N5 125.3(4) . . ?
N12 C63 Gd2 56.0(2) . . ?
N11 C63 Gd2 61.1(2) . . ?
N11 C63 N12 116.7(4) . . ?
N6 C33 Gd1 60.1(3) . . ?
N5 C33 Gd1 56.9(2) . . ?
N5 C33 N6 116.9(4) . . ?
F12 C39 C34 117.7(4) . . ?
F12 C39 C38 117.5(4) . . ?
C38 C39 C34 124.8(5) . . ?
F8 C25 C26 117.9(5) . . ?
F8 C25 C24 118.5(5) . . ?
C24 C25 C26 123.6(5) . . ?
N11 C62 C61 125.4(5) . . ?
C57 C62 N11 121.1(4) . . ?
C57 C62 C61 113.5(5) . . ?
F7 C21 C26 117.3(4) . . ?
F7 C21 C22 119.3(5) . . ?
C22 C21 C26 123.4(5) . . ?
N9 C76 Gd2 58.6(2) . . ?
N10 C76 Gd2 59.0(3) . . ?
N10 C76 N9 117.0(4) . . ?
C69 C64 N12 121.0(4) . . ?
C69 C64 C65 114.0(4) . . ?
C65 C64 N12 125.0(4) . . ?
C14 C19 N3 123.8(5) . . ?
C18 C19 N3 121.2(4) . . ?
C18 C19 C14 115.0(5) . . ?
C27 C32 N6 125.9(4) . . ?
C27 C32 C31 112.5(4) . . ?
C31 C32 N6 121.6(4) . . ?
F22 C61 C62 117.7(4) . . ?
F22 C61 C60 117.6(5) . . ?
C60 C61 C62 124.6(5) . . ?
F9 C27 C32 118.4(4) . . ?
F9 C27 C28 117.0(5) . . ?
C28 C27 C32 124.6(5) . . ?
F10 C31 C32 116.6(4) . . ?
F10 C31 C30 117.5(5) . . ?
C30 C31 C32 125.9(5) . . ?
C0AA C6 N1 121.0(4) . . ?
C1 C6 N1 124.7(5) . . ?
C1 C6 C0AA 114.3(5) . . ?
N3 C20 Gd1 59.7(3) . . ?
N4 C20 Gd1 57.1(3) . . ?
N4 C20 N3 116.0(4) . . ?
F21 C57 C62 116.9(4) . . ?
F21 C57 C58 118.8(5) . . ?
C58 C57 C62 124.3(5) . . ?
F1 C0AA C6 117.5(5) . . ?
F1 C0AA C4 118.7(5) . . ?
C4 C0AA C6 123.7(5) . . ?
C61 C60 C59 118.5(5) . . ?
C21 C22 C23 119.3(5) . . ?
C021 C01T C035 102.3(4) . . ?
F11 C35 C34 118.2(4) . . ?
F11 C35 C36 117.5(5) . . ?
C36 C35 C34 124.3(5) . . ?
F24 C69 C64 117.2(4) . . ?
F24 C69 C68 118.6(5) . . ?
C68 C69 C64 124.1(5) . . ?
C69 C68 C67 118.7(5) . . ?
C22 C23 C24 119.9(5) . . ?
O2 C40 C41 104.9(4) . . ?
C65 C66 C67 119.4(5) . . ?
C70 C75 N10 120.8(5) . . ?
C70 C75 C74 115.0(5) . . ?
C74 C75 N10 123.9(5) . . ?
O3 C021 C01T 105.1(4) . . ?
O3 C022 C035 105.6(4) . . ?
O1 C023 C03E 105.9(5) . . ?
C68 C67 C66 120.1(5) . . ?
C31 C30 C29 118.2(5) . . ?
C82 C77 N9 122.7(5) . . ?
C82 C77 C78 114.5(6) . . ?
C78 C77 N9 122.7(6) . . ?
C44 C49 N7 127.1(5) . . ?
C48 C49 N7 118.5(5) . . ?
C48 C49 C44 114.4(5) . . ?
C52 C51 N8 126.5(5) . . ?
C56 C51 N8 120.1(5) . . ?
C56 C51 C52 113.3(5) . . ?
C39 C38 C37 118.3(5) . . ?
O2 C43 C42 105.2(4) . . ?
F6 C14 C19 118.6(5) . . ?
F6 C14 C15 117.8(5) . . ?
C15 C14 C19 123.6(5) . . ?
F23 C65 C64 117.8(4) . . ?
F23 C65 C66 118.6(5) . . ?
C66 C65 C64 123.6(5) . . ?
C25 C24 C23 118.6(5) . . ?
C38 C37 C36 120.4(5) . . ?
C28 C29 C30 119.7(5) . . ?
C43 C42 C41 102.9(4) . . ?
F20 C70 C75 117.4(5) . . ?
F20 C70 C71 117.9(5) . . ?
C75 C70 C71 124.7(6) . . ?
F15 C52 C51 118.3(5) . . ?
F15 C52 C53 116.9(5) . . ?
C53 C52 C51 124.8(5) . . ?
F5 C18 C19 117.6(5) . . ?
F5 C18 C17 117.8(5) . . ?
C17 C18 C19 124.6(5) . . ?
C85 C84 C83 102.1(5) . . ?
O4 C86 C85 107.4(5) . . ?
C35 C36 C37 118.6(5) . . ?
N1 C7 Gd1 56.6(3) . . ?
N2 C7 Gd1 60.0(3) . . ?
N2 C7 N1 116.5(5) . . ?
C4 C3 C2 119.6(6) . . ?
F19 C74 C75 118.6(5) . . ?
F19 C74 C73 118.3(5) . . ?
C73 C74 C75 123.0(6) . . ?
C70 C71 C72 117.9(6) . . ?
C40 C41 C42 100.8(4) . . ?
O4 C83 C84 104.6(4) . . ?
F13 C44 C49 118.5(5) . . ?
F13 C44 C45 117.7(6) . . ?
C45 C44 C49 123.8(7) . . ?
C29 C28 C27 119.0(5) . . ?
C52 C53 C54 118.6(5) . . ?
F14 C48 C49 118.4(5) . . ?
F14 C48 C47 118.9(6) . . ?
C49 C48 C47 122.7(7) . . ?
C57 C58 C59 118.5(5) . . ?
C86 C85 C84 106.0(5) . . ?
C58 C59 C60 120.5(5) . . ?
C72 C73 C74 118.8(6) . . ?
C1 C2 C3 118.9(6) . . ?
C16 C15 C14 118.3(5) . . ?
F16 C56 C51 117.6(5) . . ?
F16 C56 C55 117.4(5) . . ?
C55 C56 C51 124.9(5) . . ?
C73 C72 C71 120.6(5) . . ?
C01T C035 C022 102.5(4) . . ?
F4 C9 C8 120.0(6) . . ?
F4 C9 C10 118.7(10) . . ?
C10 C9 C8 121.3(11) . . ?
C56 C55 C54 119.0(5) . . ?
C03R C038 O1 106.2(5) . . ?
C3 C4 C0AA 119.3(6) . . ?
C53 C54 C55 119.4(5) . . ?
C46 C45 C44 119.5(8) . . ?
F2 C1 C6 118.1(5) . . ?
F2 C1 C2 117.7(6) . . ?
C2 C1 C6 124.1(6) . . ?
F18 C82 C81 117.6(7) . . ?
C77 C82 F18 117.4(5) . . ?
C77 C82 C81 124.9(7) . . ?
C03R C03E C023 106.5(5) . . ?
C45 C46 C47 120.9(6) . . ?
N2 C8 C9 119.1(7) . . ?
C13 C8 N2 124.4(8) . . ?
C13 C8 C9 116.4(8) . . ?
C18 C17 C16 117.7(6) . . ?
C46 C47 C48 118.7(7) . . ?
C15 C16 C17 120.8(6) . . ?
C80 C79 C78 119.1(8) . . ?
C80 C81 C82 116.8(8) . . ?
C79 C80 C81 121.7(7) . . ?
F17 C78 C77 118.4(6) . . ?
F17 C78 C79 118.7(7) . . ?
C79 C78 C77 122.9(8) . . ?
O7 C97 C98 107.9(8) . . ?
F3 C13 C12 118.0(10) . . ?
C8 C13 F3 118.2(7) . . ?
C8 C13 C12 123.8(12) . . ?
C97 O7 C95 109.3(8) . . ?
C03E C03R C038 112.0(6) . . ?
C95 C96 C98 102.5(8) . . ?
C11 C12 C13 115.2(11) . . ?
C96 C98 C97 101.7(7) . . ?
C11 C10 C9 120.5(12) . . ?
C10 C11 C12 122.8(9) . . ?
O7 C95 C96 105.9(8) . . ?
C90 O5 C88 101.2(12) . . ?
C89 C87 C88 96.5(12) . . ?
C87 C88 O5 112.5(11) . . ?
C89 C90 O5 108.4(12) . . ?
C90 C89 C87 112.7(12) . . ?
C93 C94 O6 92.8(14) . . ?
C94 O6 C91 110.3(13) . . ?
C94 C93 C92 107.0(13) . . ?
C91 C92 C93 96.1(17) . . ?
C92 C91 O6 104.3(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
