# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_pr
_audit_block_doi                 10.5517/ccdc.csd.cc21mtr8
_database_code_depnum_ccdc_archive 'CCDC 1895890'
loop_
_audit_author_name
_audit_author_address
'Xun Feng'
; Luoyang Normal University
China
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Pr2 (H2 O)2 (C12 H8 N2)2 (C8 F4 O4)3], 2(H2 O)'
_chemical_formula_sum            'C48 H24 F12 N4 O16 Pr2'
_chemical_formula_weight         1422.53

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.9796(3)
_cell_length_b                   14.1770(4)
_cell_length_c                   15.0473(4)
_cell_angle_alpha                63.634(2)
_cell_angle_beta                 81.097(2)
_cell_angle_gamma                65.518(2)
_cell_volume                     2430.18(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25729
_cell_measurement_theta_min      3.5970
_cell_measurement_theta_max      27.2770

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_F_000             1388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    2.105
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.621
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49945
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.307
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9830
_reflns_number_gt                8727
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+1.9404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9830
_refine_ls_number_parameters     760
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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
Pr1 Pr 0.64703(2) 0.48666(2) 0.56062(2) 0.02099(6) Uani 1 1 d D . . . .
Pr2 Pr 0.60654(2) 0.73928(2) 0.14116(2) 0.02357(6) Uani 1 1 d D . . . .
F1 F 0.61153(18) 0.9268(2) 0.37183(19) 0.0557(6) Uani 1 1 d . . . . .
F2 F 0.44103(19) 1.08751(18) 0.40544(19) 0.0574(6) Uani 1 1 d . . . . .
F3 F 0.2544(2) 1.0627(2) 0.4431(2) 0.0689(8) Uani 1 1 d . . . . .
F4 F 0.23587(17) 0.88542(19) 0.44166(19) 0.0560(6) Uani 1 1 d . . . . .
F5 F 0.3907(2) 0.8250(2) 0.7040(2) 0.0665(7) Uani 1 1 d . . . . .
F6 F 0.1871(2) 0.9696(2) 0.6764(2) 0.0776(8) Uani 1 1 d . . . . .
F7 F 0.03883(18) 0.9106(2) 0.6423(2) 0.0680(7) Uani 1 1 d . . . . .
F8 F 0.09389(17) 0.7052(2) 0.64353(19) 0.0569(6) Uani 1 1 d . . . . .
F9 F 0.17076(19) 1.27153(19) 0.12702(19) 0.0602(6) Uani 1 1 d . . . . .
F10 F -0.00036(19) 1.2206(2) 0.1561(2) 0.0750(8) Uani 1 1 d . . . . .
F11 F 0.02059(19) 1.0113(2) 0.1819(2) 0.0782(8) Uani 1 1 d . . . . .
F12 F 0.20678(18) 0.8568(2) 0.1747(2) 0.0636(7) Uani 1 1 d . . . . .
O1 O 0.67052(19) 0.6549(2) 0.44849(17) 0.0370(6) Uani 1 1 d . . . . .
O2 O 0.6312(2) 0.7419(2) 0.28726(17) 0.0416(6) Uani 1 1 d . . . . .
O3 O 0.48961(19) 0.60869(19) 0.43479(17) 0.0377(6) Uani 1 1 d . . . . .
O4 O 0.3216(2) 0.7105(2) 0.3926(2) 0.0458(6) Uani 1 1 d . . . . .
O5 O 0.50765(19) 0.6007(2) 0.62510(17) 0.0382(6) Uani 1 1 d . . . . .
O6 O 0.5059(2) 0.5575(2) 0.78724(19) 0.0517(7) Uani 1 1 d . . . . .
O7 O 0.3498(2) 0.4552(2) 0.74176(19) 0.0484(7) Uani 1 1 d . . . . .
O8 O 0.2939(2) 0.5473(2) 0.58342(19) 0.0447(6) Uani 1 1 d . . . . .
O9 O 0.4171(2) 0.7891(2) 0.1766(2) 0.0570(8) Uani 1 1 d . . . . .
O10 O 0.4736(2) 0.9262(2) 0.1144(2) 0.0485(7) Uani 1 1 d . . . . .
O11 O 0.3903(2) 1.1792(2) 0.02665(17) 0.0428(6) Uani 1 1 d . . . . .
O12 O 0.4119(2) 1.1218(2) 0.18783(19) 0.0551(7) Uani 1 1 d . . . . .
O1W O 0.6593(2) 0.3822(2) 0.73990(19) 0.0462(7) Uani 1 1 d D . . . .
H1W1 H 0.626(3) 0.4185(17) 0.7750(16) 0.069 Uiso 1 1 d D U . . .
H1W2 H 0.650(3) 0.320(2) 0.7664(17) 0.069 Uiso 1 1 d D U . . .
O2W O 0.5659(4) 0.6293(3) 0.0790(2) 0.0776(11) Uani 1 1 d D . . . .
H2W1 H 0.560(5) 0.567(3) 0.1133(12) 0.116 Uiso 1 1 d D U . . .
H2W2 H 0.554(5) 0.648(3) 0.0194(10) 0.116 Uiso 1 1 d D U . . .
O3W O 0.5330(6) 0.6899(5) -0.1105(3) 0.146(2) Uani 1 1 d D . . . .
H3W1 H 0.498(7) 0.687(7) -0.149(5) 0.219 Uiso 1 1 d D U . . .
H3W2 H 0.536(8) 0.754(4) -0.138(6) 0.219 Uiso 1 1 d D U . . .
O4W O 0.7251(16) 0.4775(18) -0.0565(18) 0.338(8) Uani 0.5 1 d . U P A 1
H4W1 H 0.6697 0.5370 -0.0716 0.507 Uiso 0.5 1 d R U P A 1
H4W2 H 0.7104 0.4215 -0.0167 0.507 Uiso 0.5 1 d R U P A 1
O4W' O 0.6869(16) 0.3204(18) 0.0434(18) 0.338(8) Uani 0.5 1 d . . P B 2
H4W3 H 0.6237 0.3284 0.0523 0.507 Uiso 0.5 1 d R U P B 2
H4W4 H 0.6891 0.3833 0.0022 0.507 Uiso 0.5 1 d R U P B 2
N1 N 0.8471(2) 0.3692(2) 0.5876(2) 0.0353(7) Uani 1 1 d . . . . .
N2 N 0.7534(2) 0.5504(2) 0.6352(2) 0.0337(7) Uani 1 1 d . . . . .
N3 N 0.8022(2) 0.6517(3) 0.1196(2) 0.0419(8) Uani 1 1 d . . . . .
N4 N 0.7089(2) 0.8654(3) 0.1130(2) 0.0396(7) Uani 1 1 d . . . . .
C1 C 0.6127(3) 0.7299(3) 0.3744(2) 0.0296(7) Uani 1 1 d . . . . .
C2 C 0.5135(3) 0.8180(3) 0.3917(2) 0.0295(7) Uani 1 1 d . . . . .
C3 C 0.5194(3) 0.9131(3) 0.3903(3) 0.0361(8) Uani 1 1 d . . . . .
C4 C 0.4335(3) 0.9956(3) 0.4071(3) 0.0401(9) Uani 1 1 d . . . . .
C5 C 0.3393(3) 0.9833(3) 0.4254(3) 0.0406(9) Uani 1 1 d . . . . .
C6 C 0.3314(3) 0.8901(3) 0.4246(3) 0.0369(8) Uani 1 1 d . . . . .
C7 C 0.4176(3) 0.8051(3) 0.4093(2) 0.0299(7) Uani 1 1 d . . . . .
C8 C 0.4094(3) 0.7017(3) 0.4124(2) 0.0320(8) Uani 1 1 d . . . . .
C9 C 0.4642(3) 0.6084(3) 0.7025(3) 0.0352(8) Uani 1 1 d . . . . .
C10 C 0.3492(3) 0.6874(3) 0.6887(2) 0.0329(8) Uani 1 1 d . . . . .
C11 C 0.3186(3) 0.7920(3) 0.6904(3) 0.0427(9) Uani 1 1 d . . . . .
C12 C 0.2150(3) 0.8672(3) 0.6758(3) 0.0481(10) Uani 1 1 d . . . . .
C13 C 0.1401(3) 0.8367(3) 0.6588(3) 0.0452(9) Uani 1 1 d . . . . .
C14 C 0.1701(3) 0.7319(3) 0.6578(3) 0.0396(9) Uani 1 1 d . . . . .
C15 C 0.2739(3) 0.6565(3) 0.6711(2) 0.0324(8) Uani 1 1 d . . . . .
C16 C 0.3085(3) 0.5429(3) 0.6647(3) 0.0315(8) Uani 1 1 d . . . . .
C17 C 0.4003(3) 0.8929(3) 0.1469(2) 0.0343(8) Uani 1 1 d . . . . .
C18 C 0.2939(3) 0.9793(3) 0.1499(3) 0.0367(8) Uani 1 1 d . . . . .
C19 C 0.2038(3) 0.9563(3) 0.1657(3) 0.0454(10) Uani 1 1 d . . . . .
C20 C 0.1052(3) 1.0361(4) 0.1685(3) 0.0537(11) Uani 1 1 d . . . . .
C21 C 0.0954(3) 1.1420(3) 0.1554(3) 0.0510(11) Uani 1 1 d . . . . .
C22 C 0.1838(3) 1.1661(3) 0.1403(3) 0.0435(9) Uani 1 1 d . . . . .
C23 C 0.2822(3) 1.0887(3) 0.1360(2) 0.0347(8) Uani 1 1 d . . . . .
C24 C 0.3714(3) 1.1300(3) 0.1163(3) 0.0354(8) Uani 1 1 d . . . . .
C25 C 0.9103(3) 0.4074(3) 0.6115(2) 0.0331(8) Uani 1 1 d . . . . .
C26 C 0.8931(3) 0.2768(3) 0.5707(3) 0.0467(10) Uani 1 1 d . . . . .
H26 H 0.8508 0.2490 0.5560 0.056 Uiso 1 1 calc R U . . .
C27 C 1.0028(3) 0.2182(4) 0.5738(3) 0.0535(11) Uani 1 1 d . . . . .
H27 H 1.0318 0.1532 0.5616 0.064 Uiso 1 1 calc R U . . .
C28 C 1.0660(3) 0.2575(4) 0.5947(3) 0.0544(11) Uani 1 1 d . . . . .
H28 H 1.1388 0.2203 0.5962 0.065 Uiso 1 1 calc R U . . .
C29 C 1.0207(3) 0.3551(3) 0.6142(3) 0.0424(9) Uani 1 1 d . . . . .
C30 C 1.0814(3) 0.4036(4) 0.6339(3) 0.0486(10) Uani 1 1 d . . . . .
H30 H 1.1544 0.3697 0.6346 0.058 Uiso 1 1 calc R U . . .
C31 C 1.0356(3) 0.4969(4) 0.6514(3) 0.0516(11) Uani 1 1 d . . . . .
H31 H 1.0771 0.5285 0.6616 0.062 Uiso 1 1 calc R U . . .
C32 C 0.9231(3) 0.5493(3) 0.6547(3) 0.0419(9) Uani 1 1 d . . . . .
C33 C 0.8714(3) 0.6426(3) 0.6793(3) 0.0496(10) Uani 1 1 d . . . . .
H33 H 0.9101 0.6753 0.6923 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7649(3) 0.6852(3) 0.6841(3) 0.0475(10) Uani 1 1 d . . . . .
H34 H 0.7301 0.7449 0.7031 0.057 Uiso 1 1 calc R U . . .
C35 C 0.7086(3) 0.6377(3) 0.6599(3) 0.0418(9) Uani 1 1 d . . . . .
H35 H 0.6356 0.6691 0.6612 0.050 Uiso 1 1 calc R U . . .
C36 C 0.8609(3) 0.5044(3) 0.6343(2) 0.0316(8) Uani 1 1 d . . . . .
C37 C 0.8645(3) 0.7086(3) 0.1091(3) 0.0418(9) Uani 1 1 d . . . . .
C38 C 0.8471(4) 0.5493(4) 0.1200(3) 0.0535(11) Uani 1 1 d . . . . .
H38 H 0.8047 0.5104 0.1272 0.064 Uiso 1 1 calc R U . . .
C39 C 0.9553(4) 0.4962(4) 0.1101(3) 0.0635(13) Uani 1 1 d . . . . .
H39 H 0.9837 0.4242 0.1099 0.076 Uiso 1 1 calc R U . . .
C40 C 1.0181(4) 0.5521(4) 0.1006(3) 0.0654(14) Uani 1 1 d . . . . .
H40 H 1.0902 0.5180 0.0946 0.078 Uiso 1 1 calc R U . . .
C41 C 0.9742(3) 0.6604(4) 0.0999(3) 0.0554(11) Uani 1 1 d . . . . .
C42 C 1.0344(4) 0.7231(5) 0.0938(4) 0.0757(15) Uani 1 1 d . . . . .
H42 H 1.1070 0.6914 0.0889 0.091 Uiso 1 1 calc R U . . .
C43 C 0.9894(4) 0.8263(5) 0.0951(4) 0.0795(16) Uani 1 1 d . . . . .
H43 H 1.0313 0.8641 0.0920 0.095 Uiso 1 1 calc R U . . .
C44 C 0.8774(3) 0.8796(4) 0.1012(3) 0.0577(11) Uani 1 1 d . . . . .
C45 C 0.8264(4) 0.9883(5) 0.1000(4) 0.0762(15) Uani 1 1 d . . . . .
H45 H 0.8652 1.0300 0.0952 0.091 Uiso 1 1 calc R U . . .
C46 C 0.7200(4) 1.0330(4) 0.1057(4) 0.0719(14) Uani 1 1 d . . . . .
H46 H 0.6852 1.1051 0.1053 0.086 Uiso 1 1 calc R U . . .
C47 C 0.6639(3) 0.9685(3) 0.1123(3) 0.0512(10) Uani 1 1 d . . . . .
H47 H 0.5912 0.9994 0.1164 0.061 Uiso 1 1 calc R U . . .
C48 C 0.8155(3) 0.8206(3) 0.1074(3) 0.0408(9) Uani 1 1 d . . . . .


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
Pr1 O1 2.356(2) . ?
Pr1 O5 2.356(2) . ?
Pr1 O8 2.378(3) 2_666 ?
Pr1 O4 2.415(3) 2_666 ?
Pr1 O1W 2.426(3) . ?
Pr1 O3 2.578(2) . ?
Pr1 N1 2.579(3) . ?
Pr1 N2 2.611(3) . ?
Pr1 O3 2.738(2) 2_666 ?
Pr2 O11 2.265(2) 2_675 ?
Pr2 O2 2.296(2) . ?
Pr2 O7 2.388(2) 2_666 ?
Pr2 O2W 2.413(3) . ?
Pr2 O10 2.417(2) . ?
Pr2 O9 2.479(3) . ?
Pr2 N3 2.530(3) . ?
Pr2 N4 2.586(3) . ?
F1 C3 1.350(4) . ?
F2 C4 1.338(4) . ?
F3 C5 1.345(4) . ?
F4 C6 1.344(4) . ?
F5 C11 1.348(4) . ?
F6 C12 1.341(4) . ?
F7 C13 1.346(4) . ?
F8 C14 1.342(4) . ?
F9 C22 1.353(4) . ?
F10 C21 1.343(4) . ?
F11 C20 1.331(5) . ?
F12 C19 1.340(4) . ?
O1 C1 1.241(4) . ?
O2 C1 1.245(4) . ?
O3 C8 1.267(4) . ?
O3 Pr1 2.738(2) 2_666 ?
O4 C8 1.250(4) . ?
O4 Pr1 2.415(3) 2_666 ?
O5 C9 1.255(4) . ?
O6 C9 1.246(4) . ?
O7 C16 1.247(4) . ?
O7 Pr2 2.388(2) 2_666 ?
O8 C16 1.241(4) . ?
O8 Pr1 2.378(3) 2_666 ?
O9 C17 1.258(4) . ?
O10 C17 1.247(4) . ?
O11 C24 1.259(4) . ?
O11 Pr2 2.265(2) 2_675 ?
O12 C24 1.230(4) . ?
N1 C26 1.321(5) . ?
N1 C25 1.368(4) . ?
N2 C35 1.325(5) . ?
N2 C36 1.369(4) . ?
N3 C38 1.318(5) . ?
N3 C37 1.364(5) . ?
N4 C47 1.326(5) . ?
N4 C48 1.362(5) . ?
C1 C2 1.514(5) . ?
C2 C3 1.375(5) . ?
C2 C7 1.396(5) . ?
C3 C4 1.370(5) . ?
C4 C5 1.370(5) . ?
C5 C6 1.375(5) . ?
C6 C7 1.384(5) . ?
C7 C8 1.497(5) . ?
C8 Pr1 2.933(3) 2_666 ?
C9 C10 1.512(5) . ?
C10 C11 1.374(5) . ?
C10 C15 1.394(5) . ?
C11 C12 1.376(5) . ?
C12 C13 1.380(6) . ?
C13 C14 1.374(5) . ?
C14 C15 1.380(5) . ?
C15 C16 1.521(5) . ?
C17 C18 1.494(5) . ?
C18 C19 1.388(5) . ?
C18 C23 1.411(5) . ?
C19 C20 1.384(5) . ?
C20 C21 1.373(6) . ?
C21 C22 1.374(6) . ?
C22 C23 1.372(5) . ?
C23 C24 1.525(5) . ?
C25 C29 1.406(5) . ?
C25 C36 1.429(5) . ?
C26 C27 1.406(5) . ?
C27 C28 1.357(6) . ?
C28 C29 1.406(6) . ?
C29 C30 1.422(5) . ?
C30 C31 1.336(6) . ?
C31 C32 1.438(5) . ?
C32 C33 1.403(6) . ?
C32 C36 1.404(5) . ?
C33 C34 1.360(6) . ?
C34 C35 1.397(5) . ?
C37 C41 1.409(5) . ?
C37 C48 1.435(5) . ?
C38 C39 1.401(6) . ?
C39 C40 1.363(7) . ?
C40 C41 1.393(7) . ?
C41 C42 1.425(7) . ?
C42 C43 1.340(7) . ?
C43 C44 1.438(6) . ?
C44 C45 1.397(7) . ?
C44 C48 1.400(6) . ?
C45 C46 1.361(7) . ?
C46 C47 1.396(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 Pr1 O5 87.43(8) . . ?
O1 Pr1 O8 76.90(9) . 2_666 ?
O5 Pr1 O8 144.04(8) . 2_666 ?
O1 Pr1 O4 149.41(9) . 2_666 ?
O5 Pr1 O4 121.66(9) . 2_666 ?
O8 Pr1 O4 73.60(9) 2_666 2_666 ?
O1 Pr1 O1W 134.44(9) . . ?
O5 Pr1 O1W 72.58(9) . . ?
O8 Pr1 O1W 139.67(9) 2_666 . ?
O4 Pr1 O1W 69.66(9) 2_666 . ?
O1 Pr1 O3 72.41(8) . . ?
O5 Pr1 O3 70.74(8) . . ?
O8 Pr1 O3 73.69(8) 2_666 . ?
O4 Pr1 O3 106.29(8) 2_666 . ?
O1W Pr1 O3 132.49(9) . . ?
O1 Pr1 N1 92.19(9) . . ?
O5 Pr1 N1 140.04(9) . . ?
O8 Pr1 N1 73.60(9) 2_666 . ?
O4 Pr1 N1 71.94(9) 2_666 . ?
O1W Pr1 N1 79.67(10) . . ?
O3 Pr1 N1 146.23(9) . . ?
O1 Pr1 N2 65.77(8) . . ?
O5 Pr1 N2 80.64(9) . . ?
O8 Pr1 N2 119.88(9) 2_666 . ?
O4 Pr1 N2 123.88(9) 2_666 . ?
O1W Pr1 N2 70.74(9) . . ?
O3 Pr1 N2 129.78(8) . . ?
N1 Pr1 N2 63.13(9) . . ?
O1 Pr1 O3 133.66(7) . 2_666 ?
O5 Pr1 O3 84.90(8) . 2_666 ?
O8 Pr1 O3 83.13(8) 2_666 2_666 ?
O4 Pr1 O3 50.06(8) 2_666 2_666 ?
O1W Pr1 O3 85.88(8) . 2_666 ?
O3 Pr1 O3 61.91(8) . 2_666 ?
N1 Pr1 O3 121.58(8) . 2_666 ?
N2 Pr1 O3 155.28(8) . 2_666 ?
O11 Pr2 O2 147.01(9) 2_675 . ?
O11 Pr2 O7 131.68(9) 2_675 2_666 ?
O2 Pr2 O7 76.97(9) . 2_666 ?
O11 Pr2 O2W 71.66(9) 2_675 . ?
O2 Pr2 O2W 141.28(9) . . ?
O7 Pr2 O2W 67.10(10) 2_666 . ?
O11 Pr2 O10 82.65(9) 2_675 . ?
O2 Pr2 O10 81.18(9) . . ?
O7 Pr2 O10 138.68(9) 2_666 . ?
O2W Pr2 O10 116.94(13) . . ?
O11 Pr2 O9 104.23(10) 2_675 . ?
O2 Pr2 O9 88.29(10) . . ?
O7 Pr2 O9 91.84(9) 2_666 . ?
O2W Pr2 O9 79.16(13) . . ?
O10 Pr2 O9 52.61(8) . . ?
O11 Pr2 N3 80.48(10) 2_675 . ?
O2 Pr2 N3 92.54(9) . . ?
O7 Pr2 N3 78.34(10) 2_666 . ?
O2W Pr2 N3 93.90(13) . . ?
O10 Pr2 N3 137.67(10) . . ?
O9 Pr2 N3 169.67(9) . . ?
O11 Pr2 N4 78.88(9) 2_675 . ?
O2 Pr2 N4 69.18(9) . . ?
O7 Pr2 N4 127.03(10) 2_666 . ?
O2W Pr2 N4 145.96(11) . . ?
O10 Pr2 N4 74.60(9) . . ?
O9 Pr2 N4 125.44(9) . . ?
N3 Pr2 N4 64.19(10) . . ?
C1 O1 Pr1 124.9(2) . . ?
C1 O2 Pr2 155.3(2) . . ?
C8 O3 Pr1 138.8(2) . . ?
C8 O3 Pr1 85.8(2) . 2_666 ?
Pr1 O3 Pr1 118.09(8) . 2_666 ?
C8 O4 Pr1 101.5(2) . 2_666 ?
C9 O5 Pr1 145.4(2) . . ?
C16 O7 Pr2 156.1(2) . 2_666 ?
C16 O8 Pr1 153.0(2) . 2_666 ?
C17 O9 Pr2 92.1(2) . . ?
C17 O10 Pr2 95.3(2) . . ?
C24 O11 Pr2 167.0(3) . 2_675 ?
C26 N1 C25 117.6(3) . . ?
C26 N1 Pr1 121.8(2) . . ?
C25 N1 Pr1 120.3(2) . . ?
C35 N2 C36 117.6(3) . . ?
C35 N2 Pr1 122.8(2) . . ?
C36 N2 Pr1 118.7(2) . . ?
C38 N3 C37 118.2(4) . . ?
C38 N3 Pr2 121.1(3) . . ?
C37 N3 Pr2 120.6(2) . . ?
C47 N4 C48 117.9(3) . . ?
C47 N4 Pr2 123.1(3) . . ?
C48 N4 Pr2 118.8(2) . . ?
O1 C1 O2 125.9(3) . . ?
O1 C1 C2 116.6(3) . . ?
O2 C1 C2 117.4(3) . . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 C1 118.2(3) . . ?
C7 C2 C1 122.1(3) . . ?
F1 C3 C4 118.5(3) . . ?
F1 C3 C2 119.8(3) . . ?
C4 C3 C2 121.7(3) . . ?
F2 C4 C5 120.2(3) . . ?
F2 C4 C3 120.7(3) . . ?
C5 C4 C3 119.1(3) . . ?
F3 C5 C4 120.1(3) . . ?
F3 C5 C6 120.0(3) . . ?
C4 C5 C6 120.0(3) . . ?
F4 C6 C5 116.2(3) . . ?
F4 C6 C7 122.2(3) . . ?
C5 C6 C7 121.6(3) . . ?
C6 C7 C2 117.9(3) . . ?
C6 C7 C8 121.4(3) . . ?
C2 C7 C8 120.7(3) . . ?
O4 C8 O3 121.8(3) . . ?
O4 C8 C7 117.9(3) . . ?
O3 C8 C7 120.3(3) . . ?
O4 C8 Pr1 53.80(18) . 2_666 ?
O3 C8 Pr1 68.63(18) . 2_666 ?
C7 C8 Pr1 168.2(2) . 2_666 ?
O6 C9 O5 126.7(3) . . ?
O6 C9 C10 118.3(3) . . ?
O5 C9 C10 115.0(3) . . ?
C11 C10 C15 119.5(3) . . ?
C11 C10 C9 120.1(3) . . ?
C15 C10 C9 120.4(3) . . ?
F5 C11 C10 120.3(3) . . ?
F5 C11 C12 118.0(3) . . ?
C10 C11 C12 121.7(3) . . ?
F6 C12 C11 120.7(4) . . ?
F6 C12 C13 120.3(4) . . ?
C11 C12 C13 119.1(3) . . ?
F7 C13 C14 120.8(4) . . ?
F7 C13 C12 119.6(3) . . ?
C14 C13 C12 119.6(3) . . ?
F8 C14 C13 117.2(3) . . ?
F8 C14 C15 121.0(3) . . ?
C13 C14 C15 121.8(3) . . ?
C14 C15 C10 118.4(3) . . ?
C14 C15 C16 122.2(3) . . ?
C10 C15 C16 119.4(3) . . ?
O8 C16 O7 127.0(3) . . ?
O8 C16 C15 116.8(3) . . ?
O7 C16 C15 116.2(3) . . ?
O10 C17 O9 120.0(3) . . ?
O10 C17 C18 118.0(3) . . ?
O9 C17 C18 121.9(3) . . ?
C19 C18 C23 117.6(3) . . ?
C19 C18 C17 122.2(3) . . ?
C23 C18 C17 120.2(3) . . ?
F12 C19 C20 115.9(4) . . ?
F12 C19 C18 121.7(3) . . ?
C20 C19 C18 122.3(4) . . ?
F11 C20 C21 120.4(4) . . ?
F11 C20 C19 120.4(4) . . ?
C21 C20 C19 119.2(4) . . ?
F10 C21 C20 119.5(4) . . ?
F10 C21 C22 121.2(4) . . ?
C20 C21 C22 119.3(4) . . ?
F9 C22 C23 120.0(4) . . ?
F9 C22 C21 117.5(3) . . ?
C23 C22 C21 122.5(4) . . ?
C22 C23 C18 119.1(3) . . ?
C22 C23 C24 115.8(3) . . ?
C18 C23 C24 125.1(3) . . ?
O12 C24 O11 125.7(4) . . ?
O12 C24 C23 117.8(3) . . ?
O11 C24 C23 116.2(3) . . ?
N1 C25 C29 122.6(3) . . ?
N1 C25 C36 117.9(3) . . ?
C29 C25 C36 119.5(3) . . ?
N1 C26 C27 123.3(4) . . ?
C28 C27 C26 119.3(4) . . ?
C27 C28 C29 119.5(4) . . ?
C28 C29 C25 117.7(4) . . ?
C28 C29 C30 122.9(4) . . ?
C25 C29 C30 119.4(4) . . ?
C31 C30 C29 121.3(4) . . ?
C30 C31 C32 121.0(4) . . ?
C33 C32 C36 117.7(3) . . ?
C33 C32 C31 123.3(4) . . ?
C36 C32 C31 119.0(4) . . ?
C34 C33 C32 119.9(4) . . ?
C33 C34 C35 118.7(4) . . ?
N2 C35 C34 123.7(4) . . ?
N2 C36 C32 122.2(3) . . ?
N2 C36 C25 118.2(3) . . ?
C32 C36 C25 119.6(3) . . ?
N3 C37 C41 121.9(4) . . ?
N3 C37 C48 118.2(3) . . ?
C41 C37 C48 120.0(4) . . ?
N3 C38 C39 123.4(5) . . ?
C40 C39 C38 118.7(4) . . ?
C39 C40 C41 119.9(4) . . ?
C40 C41 C37 117.9(4) . . ?
C40 C41 C42 123.6(4) . . ?
C37 C41 C42 118.5(4) . . ?
C43 C42 C41 121.8(5) . . ?
C42 C43 C44 121.2(5) . . ?
C45 C44 C48 118.0(4) . . ?
C45 C44 C43 123.4(5) . . ?
C48 C44 C43 118.6(4) . . ?
C46 C45 C44 119.9(4) . . ?
C45 C46 C47 118.7(5) . . ?
N4 C47 C46 123.4(4) . . ?
N4 C48 C44 122.2(4) . . ?
N4 C48 C37 118.0(3) . . ?
C44 C48 C37 119.9(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W2 F12 0.843(10) 2.35(4) 2.873(3) 121(4) 2_666
O1W H1W2 O9 0.843(10) 1.950(17) 2.763(4) 162(4) 2_666
O2W H2W1 O6 0.839(10) 2.18(2) 2.986(4) 161(6) 2_666
O2W H2W2 O3W 0.840(10) 1.804(11) 2.643(5) 177(5) .
O3W H3W1 O6 0.839(10) 2.38(6) 3.060(5) 139(8) 1_554
O3W H3W2 O12 0.838(10) 1.97(3) 2.783(5) 163(9) 2_675

_refine_diff_density_max         0.615
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.099

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_syl-er-7-29
_audit_block_doi                 10.5517/ccdc.csd.cc21mtwd
_database_code_depnum_ccdc_archive 'CCDC 1895894'
loop_
_audit_author_name
_audit_author_address
'Xun Feng'
; Luoyang Normal University
China
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2016-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H31 Er3 F20 N6 O21'
_chemical_formula_sum            'C75 H31 Er3 F20 N6 O21'
_chemical_formula_weight         2233.84
_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                   14.9184(5)
_cell_length_b                   15.1786(5)
_cell_length_c                   17.7883(6)
_cell_angle_alpha                93.934(3)
_cell_angle_beta                 106.565(3)
_cell_angle_gamma                106.133(3)
_cell_volume                     3660.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19462
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1490
_cell_measurement_theta_min      3.6690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2150
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39778
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.402
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  25.00   1.00    7.35    --  -13.63 -99.00 -30.00   45
  2  ω     -2.00  82.00   1.00    7.35    --   14.57  57.00-180.00   84
  3  ω     -2.00  82.00   1.00    7.35    --   14.57  57.00 -90.00   84
  4  ω     -2.00  82.00   1.00    7.35    --   14.57  57.00 -30.00   84
  5  ω     -2.00  82.00   1.00    7.35    --   14.57  57.00 120.00   84
  6  ω    -53.00  41.00   1.00    7.35    --   14.57 -77.00  30.00   94
  7  ω    -20.00  54.00   1.00    7.35    --   14.57 -99.00-180.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0440935000
_diffrn_orient_matrix_UB_12      0.0370845000
_diffrn_orient_matrix_UB_13      0.0069610000
_diffrn_orient_matrix_UB_21      0.0274645000
_diffrn_orient_matrix_UB_22      -0.0271223000
_diffrn_orient_matrix_UB_23      0.0208656000
_diffrn_orient_matrix_UB_31      0.0050567000
_diffrn_orient_matrix_UB_32      -0.0178370000
_diffrn_orient_matrix_UB_33      -0.0359531000
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11445
_reflns_number_total             13532
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.13
_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 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_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         1.988
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         13532
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.061
_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)+(0.0580P)²+3.2540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C0AA \\sim C6 \\sim C4 \\sim C5 \\sim C10 \\sim C1 \\sim C1A \\sim C0AB \\sim
C6A \\sim C4A \\sim C5A \\sim C10A \\sim F2 \\sim F2A \\sim F4A \\sim F4 \\sim
F0AB \\sim F0AA \\sim F1AA \\sim F1: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.08
3. Others
 Sof(C1A)=Sof(C10A)=Sof(C5A)=Sof(C4A)=Sof(C6A)=Sof(C0AB)=Sof(H0AB)=Sof(F2A)=
 Sof(F4A)=Sof(F0AB)=Sof(F1AA)=1-FVAR(1)
 Sof(C1)=Sof(C0AA)=Sof(H0AA)=Sof(C6)=Sof(C4)=Sof(C5)=Sof(C10)=Sof(F2)=Sof(F1)=
 Sof(F0AA)=Sof(F4)=FVAR(1)
4.a Rotating group:
 O007(H00A,H00B), O00L(H00C,H00D), O00Y(H00E,H00F)
4.b :
 F2(F1,F0AA,F4), F2A(F4A,F0AB,F1AA)
4.c Aromatic/amide H refined with riding coordinates:
 C01O(H01O), C01U(H01U), C01W(H01W), C01Y(H01Y), C024(H024), C025(H025),
 C026(H026), C02D(H02D), C02E(H02E), C02F(H02F), C02H(H02H), C02I(H02I),
 C02R(H02R), C02V(H02V), C02Y(H02Y), C030(H030), C031(H031), C032(H032),
 C033(H033), C035(H035), C036(H036), C038(H038), C03B(H03B), C03C(H03C),
 C0AA(H0AA), C0AB(H0AB)
4.d Fitted hexagon refined as free rotating group:
 C1(C0AA,C6,C4,C5,C10), C1A(C10A,C5A,C4A,C6A,C0AB)
;
_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
Er01 Er 0.12846(2) 0.49431(2) 0.14628(2) 0.02088(9) Uani 1 1 d . . . . .
Er02 Er 0.85140(2) 1.18898(2) 0.79074(2) 0.02428(9) Uani 1 1 d . . . . .
Er03 Er 0.50702(2) 0.78879(2) 0.40965(2) 0.02503(9) Uani 1 1 d . . . . .
O004 O 0.1893(3) 0.6553(3) 0.1510(2) 0.0276(10) Uani 1 1 d . . . . .
O005 O -0.0055(3) 0.5437(3) 0.0747(2) 0.0264(10) Uani 1 1 d . . . . .
O006 O 0.2781(3) 0.8004(3) 0.1575(3) 0.0323(11) Uani 1 1 d . . . . .
O007 O 0.9540(3) 1.2581(3) 0.9201(2) 0.0359(11) Uani 1 1 d . . . . .
H00A H 0.9231 1.2432 0.9546 0.054 Uiso 1 1 d GR . . . .
H00B H 0.9727 1.3185 0.9238 0.054 Uiso 1 1 d GR . . . .
O008 O 0.2812(3) 0.5501(3) 0.2487(2) 0.0309(10) Uani 1 1 d . . . . .
O009 O 0.2483(3) 0.7528(3) 0.3069(2) 0.0289(10) Uani 1 1 d . . . . .
O00A O 0.0036(3) 0.3639(3) 0.0887(3) 0.0325(11) Uani 1 1 d . . . . .
O00B O 0.0418(3) 0.6775(3) 0.2285(2) 0.0263(10) Uani 1 1 d . . . . .
O00C O 0.4236(3) 0.6496(3) 0.3254(2) 0.0301(10) Uani 1 1 d . . . . .
O00D O 0.0806(3) 0.5472(3) 0.2478(2) 0.0267(10) Uani 1 1 d . . . . .
O00E O -0.1486(3) 0.4934(3) -0.0226(2) 0.0289(10) Uani 1 1 d . . . . .
O00F O 0.3533(3) 0.7486(3) 0.4230(2) 0.0349(11) Uani 1 1 d . . . . .
O00G O 0.4661(4) 0.9077(4) 0.3381(3) 0.0448(13) Uani 1 1 d . . . . .
F00H F 0.2838(3) 0.7741(4) 0.5432(2) 0.0560(13) Uani 1 1 d . . . . .
O00I O 0.8779(3) 1.1417(3) 0.6754(2) 0.0329(11) Uani 1 1 d . . . . .
O00J O -0.1285(4) 0.2389(3) 0.0412(3) 0.0389(12) Uani 1 1 d . . . . .
N00K N 0.2352(4) 0.3945(4) 0.1302(3) 0.0259(12) Uani 1 1 d . . . . .
O00L O 0.7118(3) 1.0553(3) 0.7257(3) 0.0361(11) Uani 1 1 d . . . . .
H00C H 0.6626 1.0720 0.6966 0.054 Uiso 1 1 d GR . . . .
H00D H 0.6911 1.0236 0.7606 0.054 Uiso 1 1 d GR . . . .
F00M F 0.5109(3) 0.5540(3) 0.2222(3) 0.0546(12) Uani 1 1 d . . . . .
O00N O 0.6564(3) 0.9003(3) 0.4511(3) 0.0385(12) Uani 1 1 d . . . . .
F00O F -0.2092(4) 0.5769(3) 0.1181(3) 0.0578(13) Uani 1 1 d . . . . .
F00P F 1.0463(3) 1.1482(4) 0.6185(2) 0.0615(14) Uani 1 1 d . . . . .
F00Q F -0.0682(3) 0.5513(4) 0.3454(2) 0.0602(14) Uani 1 1 d . . . . .
N00R N 0.6323(4) 0.7094(4) 0.4113(3) 0.0324(13) Uani 1 1 d . . . . .
N00S N 0.1350(4) 0.3739(4) 0.2381(3) 0.0287(12) Uani 1 1 d . . . . .
O00T O 0.6601(4) 1.0318(4) 0.5188(3) 0.0578(16) Uani 1 1 d . . . . .
F00U F 0.3391(3) 0.7532(4) 0.0185(3) 0.0580(13) Uani 1 1 d . . . . .
C00V C 0.2663(5) 0.7155(5) 0.1478(3) 0.0259(14) Uani 1 1 d . . . . .
F00W F -0.0369(4) 0.5872(4) 0.5037(3) 0.0754(17) Uani 1 1 d . . . . .
F00X F 1.0816(3) 1.1545(4) 0.4807(3) 0.0746(17) Uani 1 1 d . . . . .
O00Y O 0.5041(4) 0.8904(3) 0.5170(3) 0.0404(12) Uani 1 1 d . . . . .
H00E H 0.5336 0.8769 0.5612 0.061 Uiso 1 1 d GR . . . .
H00F H 0.4445 0.8840 0.5141 0.061 Uiso 1 1 d GR . . . .
C00Z C 0.3925(5) 0.6322(4) 0.1859(4) 0.0256(14) Uani 1 1 d . . . . .
C010 C 0.3624(5) 0.6102(4) 0.2585(4) 0.0260(14) Uani 1 1 d . . . . .
O011 O 0.5365(4) 0.8226(3) 0.2883(3) 0.0415(13) Uani 1 1 d . . . . .
F012 F 0.9336(4) 1.0789(4) 0.3419(3) 0.0831(19) Uani 1 1 d . . . . .
C013 C 0.3466(5) 0.6825(4) 0.1328(4) 0.0255(14) Uani 1 1 d . . . . .
C014 C 0.0695(4) 0.6221(4) 0.2707(3) 0.0238(14) Uani 1 1 d . . . . .
F015 F -0.1815(4) 0.2406(4) 0.1900(3) 0.0752(16) Uani 1 1 d . . . . .
N016 N 0.5322(4) 0.6926(4) 0.5168(3) 0.0351(14) Uani 1 1 d . . . . .
F017 F 0.1366(4) 0.7033(4) 0.6002(2) 0.0702(16) Uani 1 1 d . . . . .
C018 C -0.0959(5) 0.5001(4) 0.0472(3) 0.0239(14) Uani 1 1 d . . . . .
F019 F 0.5674(5) 0.5912(5) 0.0937(4) 0.100(2) Uani 1 1 d . . . . .
N01A N 0.8452(5) 1.0631(4) 0.8768(3) 0.0472(17) Uani 1 1 d . . . . .
C01B C 0.1929(5) 0.3194(4) 0.2355(3) 0.0262(14) Uani 1 1 d . . . . .
N01C N 0.9971(5) 1.1297(5) 0.8212(3) 0.0464(17) Uani 1 1 d . . . . .
F01D F -0.2826(5) 0.3276(5) 0.2553(3) 0.096(2) Uani 1 1 d . . . . .
C01E C -0.0832(5) 0.3180(5) 0.0804(4) 0.0296(15) Uani 1 1 d . . . . .
C01F C 0.2484(5) 0.3329(4) 0.1813(4) 0.0267(14) Uani 1 1 d . . . . .
F01G F 0.7504(4) 0.9966(4) 0.3424(2) 0.0765(17) Uani 1 1 d . . . . .
O01H O 0.8178(5) 0.9877(4) 0.6470(3) 0.0576(16) Uani 1 1 d . . . . .
F01I F -0.2984(4) 0.4940(4) 0.2184(3) 0.0845(18) Uani 1 1 d . . . . .
C01J C 0.2685(5) 0.7375(4) 0.3771(4) 0.0256(14) Uani 1 1 d . . . . .
F01K F 0.4802(5) 0.6906(5) -0.0083(3) 0.104(2) Uani 1 1 d . . . . .
C01L C 0.0930(5) 0.6464(4) 0.3606(3) 0.0249(14) Uani 1 1 d . . . . .
C01M C -0.1395(5) 0.3651(5) 0.1206(4) 0.0317(15) Uani 1 1 d . . . . .
C01N C 0.1852(5) 0.7019(4) 0.4104(3) 0.0248(14) Uani 1 1 d . . . . .
C01O C 0.2870(5) 0.4054(5) 0.0800(4) 0.0356(17) Uani 1 1 d . . . . .
H01O H 0.2771 0.4462 0.0441 0.043 Uiso 1 1 calc R . . . .
C01P C -0.1463(5) 0.4522(5) 0.1024(3) 0.0252(14) Uani 1 1 d . . . . .
C01Q C 0.8002(5) 1.0286(5) 0.4831(4) 0.0340(16) Uani 1 1 d . . . . .
C01R C 0.9898(7) 1.0492(6) 0.8500(4) 0.050(2) Uani 1 1 d . . . . .
C01S C 0.0198(5) 0.6083(5) 0.3928(4) 0.0384(17) Uani 1 1 d . . . . .
C01T C 0.5927(5) 0.6392(5) 0.5189(4) 0.0299(15) Uani 1 1 d . . . . .
C01U C 0.0825(6) 0.3587(5) 0.2870(4) 0.0391(17) Uani 1 1 d . . . . .
H01U H 0.0439 0.3967 0.2900 0.047 Uiso 1 1 calc R . . . .
C01V C 0.6969(5) 0.9835(5) 0.4850(4) 0.0352(16) Uani 1 1 d . . . . .
C01W C 0.4838(6) 0.6856(5) 0.5702(4) 0.0424(19) Uani 1 1 d . . . . .
H01W H 0.4441 0.7231 0.5707 0.051 Uiso 1 1 calc R . . . .
C01X C 0.5077(6) 0.8916(6) 0.2890(4) 0.0421(19) Uani 1 1 d . . . . .
C01Y C 0.7444(6) 0.6672(7) 0.3546(5) 0.058(2) Uani 1 1 d . . . . .
H01Y H 0.7777 0.6760 0.3174 0.069 Uiso 1 1 calc R . . . .
C01Z C 0.9112(7) 1.0139(5) 0.8805(4) 0.048(2) Uani 1 1 d . . . . .
C020 C 0.3783(6) 0.7024(6) 0.0692(4) 0.0441(19) Uani 1 1 d . . . . .
C021 C 0.6457(5) 0.6487(5) 0.4621(4) 0.0307(15) Uani 1 1 d . . . . .
C022 C 0.4664(6) 0.6032(5) 0.1726(4) 0.0422(18) Uani 1 1 d . . . . .
C023 C 0.7073(5) 0.5946(5) 0.4610(5) 0.0430(19) Uani 1 1 d . . . . .
C024 C 0.6827(6) 0.7191(5) 0.3606(4) 0.0438(19) Uani 1 1 d . . . . .
H024 H 0.6766 0.7630 0.3271 0.053 Uiso 1 1 calc R . . . .
C025 C 0.3548(6) 0.3596(6) 0.0780(5) 0.047(2) Uani 1 1 d . . . . .
H025 H 0.3915 0.3718 0.0434 0.056 Uiso 1 1 calc R . . . .
C026 C 0.0811(6) 0.2891(5) 0.3347(5) 0.048(2) Uani 1 1 d . . . . .
H026 H 0.0405 0.2795 0.3664 0.058 Uiso 1 1 calc R . . . .
C027 C 0.0339(5) 0.6271(6) 0.4723(4) 0.044(2) Uani 1 1 d . . . . .
C028 C 0.9147(6) 1.0748(6) 0.4111(4) 0.047(2) Uani 1 1 d . . . . .
C029 C 0.1989(5) 0.7205(5) 0.4919(4) 0.0383(17) Uani 1 1 d . . . . .
C02A C 0.8558(5) 1.0642(5) 0.6326(4) 0.0315(15) Uani 1 1 d . . . . .
C02B C 0.8767(5) 1.0691(4) 0.5546(4) 0.0287(15) Uani 1 1 d . . . . .
C02C C 0.3133(5) 0.2804(5) 0.1804(4) 0.0351(17) Uani 1 1 d . . . . .
C02D C 1.0751(7) 1.1655(8) 0.7971(5) 0.065(3) Uani 1 1 d . . . . .
H02D H 1.0801 1.2210 0.7771 0.078 Uiso 1 1 calc R . . . .
C02E C 0.7558(6) 0.6033(6) 0.4036(5) 0.054(2) Uani 1 1 d . . . . .
H02E H 0.7949 0.5662 0.3991 0.065 Uiso 1 1 calc R . . . .
C02F C 1.1476(8) 1.1261(10) 0.8000(6) 0.090(4) Uani 1 1 d . . . . .
H02F H 1.2016 1.1551 0.7845 0.108 Uiso 1 1 calc R . . . .
C02G C 0.1998(5) 0.2498(5) 0.2844(4) 0.0360(17) Uani 1 1 d . . . . .
C02H C 0.2641(6) 0.1965(5) 0.2801(4) 0.0440(19) Uani 1 1 d . . . . .
H02H H 0.2671 0.1496 0.3109 0.053 Uiso 1 1 calc R . . . .
C02I C 0.3669(6) 0.2965(6) 0.1277(5) 0.050(2) Uani 1 1 d . . . . .
H02I H 0.4111 0.2641 0.1263 0.060 Uiso 1 1 calc R . . . .
C02J C -0.2408(6) 0.3669(7) 0.2035(5) 0.055(2) Uani 1 1 d . . . . .
C02K C -0.2475(6) 0.4519(7) 0.1861(4) 0.051(2) Uani 1 1 d . . . . .
C02L C 0.9704(5) 1.1106(5) 0.5519(4) 0.0389(18) Uani 1 1 d . . . . .
C02N C 0.4503(7) 0.6709(7) 0.0549(5) 0.058(2) Uani 1 1 d . . . . .
C02O C 0.9897(5) 1.1140(6) 0.4813(4) 0.046(2) Uani 1 1 d . . . . .
C02P C 1.0599(9) 1.0009(7) 0.8525(5) 0.071(3) Uani 1 1 d . . . . .
C02Q C 0.6025(6) 0.5755(5) 0.5712(4) 0.0427(19) Uani 1 1 d . . . . .
C02R C 0.7751(7) 1.0347(6) 0.9098(5) 0.055(2) Uani 1 1 d . . . . .
H02R H 0.7309 1.0681 0.9074 0.066 Uiso 1 1 calc R . . . .
C02S C 0.4960(6) 0.6225(7) 0.1073(5) 0.058(2) Uani 1 1 d . . . . .
C02T C 0.1226(6) 0.6831(6) 0.5219(4) 0.0415(19) Uani 1 1 d . . . . .
C02V C 0.5529(7) 0.5701(6) 0.6262(4) 0.054(2) Uani 1 1 d . . . . .
H02V H 0.5607 0.5308 0.6638 0.065 Uiso 1 1 calc R . . . .
C02W C -0.1869(6) 0.3243(6) 0.1711(5) 0.047(2) Uani 1 1 d . . . . .
C02X C -0.2002(5) 0.4941(5) 0.1357(4) 0.0368(17) Uani 1 1 d . . . . .
C02Y C 1.1384(9) 1.0444(10) 0.8258(6) 0.092(4) Uani 1 1 d . . . . .
H02Y H 1.1858 1.0154 0.8260 0.110 Uiso 1 1 calc R . . . .
C02Z C 0.8217(6) 1.0325(6) 0.4121(4) 0.047(2) Uani 1 1 d . . . . .
C030 C 0.7169(7) 0.5307(6) 0.5169(5) 0.056(2) Uani 1 1 d . . . . .
H030 H 0.7584 0.4950 0.5168 0.067 Uiso 1 1 calc R . . . .
C031 C 0.6665(7) 0.5220(6) 0.5690(5) 0.053(2) Uani 1 1 d . . . . .
H031 H 0.6736 0.4801 0.6043 0.064 Uiso 1 1 calc R . . . .
C032 C 0.7647(9) 0.9560(7) 0.9483(5) 0.078(3) Uani 1 1 d . . . . .
H032 H 0.7151 0.9384 0.9714 0.094 Uiso 1 1 calc R . . . .
C033 C 0.4904(7) 0.6244(6) 0.6247(4) 0.056(2) Uani 1 1 d . . . . .
H033 H 0.4539 0.6197 0.6596 0.067 Uiso 1 1 calc R . . . .
C035 C 0.3205(6) 0.2132(5) 0.2322(5) 0.046(2) Uani 1 1 d . . . . .
H035 H 0.3647 0.1802 0.2329 0.055 Uiso 1 1 calc R . . . .
C036 C 0.1411(6) 0.2355(6) 0.3334(4) 0.049(2) Uani 1 1 d . . . . .
H036 H 0.1425 0.1895 0.3653 0.059 Uiso 1 1 calc R . . . .
C037 C 0.9031(9) 0.9341(6) 0.9169(6) 0.078(4) Uani 1 1 d . . . . .
C038 C 0.8285(11) 0.9060(7) 0.9512(6) 0.090(4) Uani 1 1 d . . . . .
H038 H 0.8224 0.8536 0.9759 0.108 Uiso 1 1 calc R . . . .
C03B C 1.0458(11) 0.9163(8) 0.8856(7) 0.101(5) Uani 1 1 d . . . . .
H03B H 1.0901 0.8833 0.8869 0.121 Uiso 1 1 calc R . . . .
C03C C 0.9723(10) 0.8829(7) 0.9147(7) 0.085(4) Uani 1 1 d . . . . .
H03C H 0.9651 0.8267 0.9337 0.102 Uiso 1 1 calc R . . . .
C1 C 0.5284(8) 0.9718(6) 0.2449(6) 0.042(3) Uiso 0.585(9) 1 d . U P A 1
C0AA C 0.5200(8) 1.0585(7) 0.2654(6) 0.052(4) Uiso 0.585(9) 1 d G U P A 1
H0AA H 0.4984 1.0693 0.3082 0.063 Uiso 0.585(9) 1 calc R . P A 1
C6 C 0.5440(8) 1.1290(6) 0.2218(7) 0.063(4) Uiso 0.585(9) 1 d G U P A 1
C4 C 0.5763(8) 1.1127(7) 0.1578(6) 0.067(4) Uiso 0.585(9) 1 d G U P A 1
C5 C 0.5847(8) 1.0260(8) 0.1373(5) 0.069(4) Uiso 0.585(9) 1 d G U P A 1
C10 C 0.5607(9) 0.9556(6) 0.1808(6) 0.057(4) Uiso 0.585(9) 1 d G U P A 1
F2 F 0.5788(8) 0.8717(7) 0.1562(6) 0.087(4) Uiso 0.585(9) 1 d . U P A 1
F1 F 0.5402(7) 1.2105(6) 0.2433(6) 0.089(4) Uiso 0.585(9) 1 d G U P A 1
F0AA F 0.5933(7) 1.1846(6) 0.1150(5) 0.100(4) Uiso 0.585(9) 1 d G U P A 1
F4 F 0.6138(7) 1.0139(6) 0.0723(5) 0.123(5) Uiso 0.585(9) 1 d G U P A 1
C1A C 0.5264(11) 0.9481(8) 0.2253(7) 0.032(4) Uiso 0.415(9) 1 d . U P A 2
C10A C 0.5548(12) 0.9177(9) 0.1629(9) 0.057(5) Uiso 0.415(9) 1 d G U P A 2
C5A C 0.5708(12) 0.9745(11) 0.1069(8) 0.075(6) Uiso 0.415(9) 1 d G U P A 2
C4A C 0.5584(12) 1.0619(10) 0.1133(8) 0.066(6) Uiso 0.415(9) 1 d G U P A 2
C6A C 0.5299(11) 1.0923(8) 0.1757(9) 0.060(5) Uiso 0.415(9) 1 d G U P A 2
C0AB C 0.5139(10) 1.0354(9) 0.2317(7) 0.043(4) Uiso 0.415(9) 1 d G U P A 2
H0AB H 0.4949 1.0558 0.2734 0.052 Uiso 0.415(9) 1 calc R . P A 2
F2A F 0.567(3) 0.836(2) 0.1549(19) 0.38(3) Uiso 0.415(9) 1 d . U P A 2
F4A F 0.6163(14) 0.9483(14) 0.0555(11) 0.148(8) Uiso 0.415(9) 1 d G U P A 2
F0AB F 0.5759(11) 1.1127(10) 0.0605(8) 0.117(7) Uiso 0.415(9) 1 d G U P A 2
F1AA F 0.5165(12) 1.1794(11) 0.1802(10) 0.108(6) Uiso 0.415(9) 1 d G U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er01 O004 2.344(4) . ?
Er01 O005 2.386(4) . ?
Er01 O008 2.361(4) . ?
Er01 O00A 2.240(4) . ?
Er01 O00D 2.295(4) . ?
Er01 O00E 2.316(4) 2_565 ?
Er01 N00K 2.540(5) . ?
Er01 N00S 2.536(5) . ?
Er02 O004 2.802(4) 2_676 ?
Er02 O006 2.403(4) 2_676 ?
Er02 O007 2.346(4) . ?
Er02 O009 2.341(4) 2_676 ?
Er02 O00B 2.318(4) 2_676 ?
Er02 O00I 2.302(4) . ?
Er02 O00L 2.397(5) . ?
Er02 C00V 2.945(6) 2_676 ?
Er02 N01A 2.527(6) . ?
Er02 N01C 2.512(6) . ?
Er03 O00C 2.303(4) . ?
Er03 O00F 2.289(4) . ?
Er03 O00G 2.395(5) . ?
Er03 O00N 2.274(5) . ?
Er03 N00R 2.485(6) . ?
Er03 O00Y 2.389(4) . ?
Er03 O011 2.385(4) . ?
Er03 N016 2.487(5) . ?
Er03 C01X 2.739(7) . ?
O004 Er02 2.802(4) 2_676 ?
O004 C00V 1.273(7) . ?
O005 C018 1.257(7) . ?
O006 Er02 2.403(4) 2_676 ?
O006 C00V 1.243(7) . ?
O007 H00A 0.8737 . ?
O007 H00B 0.8730 . ?
O008 C010 1.254(8) . ?
O009 Er02 2.341(4) 2_676 ?
O009 C01J 1.252(7) . ?
O00A C01E 1.249(8) . ?
O00B Er02 2.318(4) 2_676 ?
O00B C014 1.242(7) . ?
O00C C010 1.260(7) . ?
O00D C014 1.251(7) . ?
O00E Er01 2.316(4) 2_565 ?
O00E C018 1.245(7) . ?
O00F C01J 1.253(7) . ?
O00G C01X 1.253(9) . ?
F00H C029 1.329(8) . ?
O00I C02A 1.261(8) . ?
O00J C01E 1.245(8) . ?
N00K C01F 1.363(8) . ?
N00K C01O 1.328(8) . ?
O00L H00C 0.8813 . ?
O00L H00D 0.8821 . ?
F00M C022 1.345(8) . ?
O00N C01V 1.261(8) . ?
F00O C02X 1.348(8) . ?
F00P C02L 1.340(8) . ?
F00Q C01S 1.350(8) . ?
N00R C021 1.349(8) . ?
N00R C024 1.320(9) . ?
N00S C01B 1.359(8) . ?
N00S C01U 1.320(8) . ?
O00T C01V 1.245(8) . ?
F00U C020 1.341(8) . ?
C00V Er02 2.945(6) 2_676 ?
C00V C013 1.501(9) . ?
F00W C027 1.351(8) . ?
F00X C02O 1.342(8) . ?
O00Y H00E 0.8540 . ?
O00Y H00F 0.8537 . ?
C00Z C010 1.511(8) . ?
C00Z C013 1.401(9) . ?
C00Z C022 1.367(9) . ?
O011 C01X 1.240(9) . ?
F012 C028 1.341(8) . ?
C013 C020 1.367(9) . ?
C014 C01L 1.532(8) . ?
F015 C02W 1.354(9) . ?
N016 C01T 1.366(9) . ?
N016 C01W 1.340(9) . ?
F017 C02T 1.347(7) . ?
C018 C01P 1.509(8) . ?
F019 C02S 1.353(9) . ?
N01A C01Z 1.384(10) . ?
N01A C02R 1.325(11) . ?
C01B C01F 1.430(8) . ?
C01B C02G 1.421(9) . ?
N01C C01R 1.345(10) . ?
N01C C02D 1.341(11) . ?
F01D C02J 1.337(9) . ?
C01E C01M 1.529(9) . ?
C01F C02C 1.417(9) . ?
F01G C02Z 1.342(8) . ?
O01H C02A 1.222(8) . ?
F01I C02K 1.334(9) . ?
C01J C01N 1.509(9) . ?
F01K C02N 1.346(9) . ?
C01L C01N 1.394(9) . ?
C01L C01S 1.381(9) . ?
C01M C01P 1.406(9) . ?
C01M C02W 1.372(10) . ?
C01N C029 1.402(8) . ?
C01O H01O 0.9300 . ?
C01O C025 1.384(10) . ?
C01P C02X 1.379(9) . ?
C01Q C01V 1.513(9) . ?
C01Q C02B 1.405(9) . ?
C01Q C02Z 1.389(9) . ?
C01R C01Z 1.417(12) . ?
C01R C02P 1.429(12) . ?
C01S C027 1.366(9) . ?
C01T C021 1.441(9) . ?
C01T C02Q 1.396(9) . ?
C01U H01U 0.9300 . ?
C01U C026 1.398(10) . ?
C01W H01W 0.9300 . ?
C01W C033 1.390(10) . ?
C01X C1 1.501(10) . ?
C01X C1A 1.510(12) . ?
C01Y H01Y 0.9300 . ?
C01Y C024 1.388(11) . ?
C01Y C02E 1.362(12) . ?
C01Z C037 1.404(11) . ?
C020 C02N 1.368(11) . ?
C021 C023 1.396(10) . ?
C022 C02S 1.377(10) . ?
C023 C02E 1.404(11) . ?
C023 C030 1.442(10) . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C025 C02I 1.361(10) . ?
C026 H026 0.9300 . ?
C026 C036 1.371(11) . ?
C027 C02T 1.363(10) . ?
C028 C02O 1.378(11) . ?
C028 C02Z 1.364(10) . ?
C029 C02T 1.390(10) . ?
C02A C02B 1.509(8) . ?
C02B C02L 1.380(10) . ?
C02C C02I 1.389(10) . ?
C02C C035 1.427(10) . ?
C02D H02D 0.9300 . ?
C02D C02F 1.366(12) . ?
C02E H02E 0.9300 . ?
C02F H02F 0.9300 . ?
C02F C02Y 1.335(16) . ?
C02G C02H 1.429(10) . ?
C02G C036 1.389(10) . ?
C02H H02H 0.9300 . ?
C02H C035 1.348(11) . ?
C02I H02I 0.9300 . ?
C02J C02K 1.372(12) . ?
C02J C02W 1.378(12) . ?
C02K C02X 1.380(10) . ?
C02L C02O 1.367(9) . ?
C02N C02S 1.372(11) . ?
C02P C02Y 1.401(16) . ?
C02P C03B 1.437(16) . ?
C02Q C02V 1.378(11) . ?
C02Q C031 1.422(11) . ?
C02R H02R 0.9300 . ?
C02R C032 1.411(12) . ?
C02V H02V 0.9300 . ?
C02V C033 1.403(12) . ?
C02Y H02Y 0.9300 . ?
C030 H030 0.9300 . ?
C030 C031 1.341(12) . ?
C031 H031 0.9300 . ?
C032 H032 0.9300 . ?
C032 C038 1.365(16) . ?
C033 H033 0.9300 . ?
C035 H035 0.9300 . ?
C036 H036 0.9300 . ?
C037 C038 1.397(17) . ?
C037 C03C 1.461(16) . ?
C038 H038 0.9300 . ?
C03B H03B 0.9300 . ?
C03B C03C 1.333(17) . ?
C03C H03C 0.9300 . ?
C1 C0AA 1.3900 . ?
C1 C10 1.3900 . ?
C0AA H0AA 0.9300 . ?
C0AA C6 1.3900 . ?
C6 C4 1.3900 . ?
C6 F1 1.292(11) . ?
C4 C5 1.3900 . ?
C4 F0AA 1.379(10) . ?
C5 C10 1.3900 . ?
C5 F4 1.363(10) . ?
C10 F2 1.437(12) . ?
C1A C10A 1.3900 . ?
C1A C0AB 1.3900 . ?
C10A C5A 1.3900 . ?
C10A F2A 1.30(3) . ?
C5A C4A 1.3900 . ?
C5A F4A 1.38(2) . ?
C4A C6A 1.3900 . ?
C4A F0AB 1.294(14) . ?
C6A C0AB 1.3900 . ?
C6A F1AA 1.392(18) . ?
C0AB H0AB 0.9300 . ?

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
O004 Er01 O005 72.67(14) . . ?
O004 Er01 O008 72.17(15) . . ?
O004 Er01 N00K 119.00(16) . . ?
O004 Er01 N00S 139.66(16) . . ?
O005 Er01 N00K 142.84(15) . . ?
O005 Er01 N00S 130.84(16) . . ?
O008 Er01 O005 141.30(15) . . ?
O008 Er01 N00K 70.81(16) . . ?
O008 Er01 N00S 72.48(16) . . ?
O00A Er01 O004 146.02(15) . . ?
O00A Er01 O005 74.25(15) . . ?
O00A Er01 O008 141.75(16) . . ?
O00A Er01 O00D 101.59(16) . . ?
O00A Er01 O00E 87.57(16) . 2_565 ?
O00A Er01 N00K 84.10(17) . . ?
O00A Er01 N00S 70.89(17) . . ?
O00D Er01 O004 79.39(14) . . ?
O00D Er01 O005 78.70(14) . . ?
O00D Er01 O008 79.44(15) . . ?
O00D Er01 O00E 149.26(15) . 2_565 ?
O00D Er01 N00K 136.10(15) . . ?
O00D Er01 N00S 75.63(16) . . ?
O00E Er01 O004 77.00(15) 2_565 . ?
O00E Er01 O005 75.67(14) 2_565 . ?
O00E Er01 O008 111.17(15) 2_565 . ?
O00E Er01 N00K 73.54(15) 2_565 . ?
O00E Er01 N00S 134.69(16) 2_565 . ?
N00S Er01 N00K 65.17(16) . . ?
O004 Er02 C00V 25.44(15) 2_676 2_676 ?
O006 Er02 O004 49.48(13) 2_676 2_676 ?
O006 Er02 C00V 24.28(16) 2_676 2_676 ?
O006 Er02 N01A 78.3(2) 2_676 . ?
O006 Er02 N01C 140.34(18) 2_676 . ?
O007 Er02 O004 66.66(14) . 2_676 ?
O007 Er02 O006 83.88(16) . 2_676 ?
O007 Er02 O00L 138.78(16) . . ?
O007 Er02 C00V 76.50(16) . 2_676 ?
O007 Er02 N01A 72.30(18) . . ?
O007 Er02 N01C 72.01(17) . . ?
O009 Er02 O004 65.91(13) 2_676 2_676 ?
O009 Er02 O006 76.05(15) 2_676 2_676 ?
O009 Er02 O007 130.54(15) 2_676 . ?
O009 Er02 O00L 76.68(16) 2_676 . ?
O009 Er02 C00V 66.72(15) 2_676 2_676 ?
O009 Er02 N01A 142.5(2) 2_676 . ?
O009 Er02 N01C 143.23(18) 2_676 . ?
O00B Er02 O004 70.71(13) 2_676 2_676 ?
O00B Er02 O006 119.95(14) 2_676 2_676 ?
O00B Er02 O007 76.64(16) 2_676 . ?
O00B Er02 O009 75.40(15) 2_676 2_676 ?
O00B Er02 O00L 144.54(15) 2_676 . ?
O00B Er02 C00V 95.67(16) 2_676 2_676 ?
O00B Er02 N01A 141.87(19) 2_676 . ?
O00B Er02 N01C 85.1(2) 2_676 . ?
O00I Er02 O004 134.63(14) . 2_676 ?
O00I Er02 O006 141.66(16) . 2_676 ?
O00I Er02 O007 134.45(16) . . ?
O00I Er02 O009 75.91(15) . 2_676 ?
O00I Er02 O00B 76.87(15) . 2_676 ?
O00I Er02 O00L 75.49(16) . . ?
O00I Er02 C00V 142.53(16) . 2_676 ?
O00I Er02 N01A 110.49(19) . . ?
O00I Er02 N01C 69.39(17) . . ?
O00L Er02 O004 116.13(14) . 2_676 ?
O00L Er02 O006 72.99(16) . 2_676 ?
O00L Er02 C00V 92.95(18) . 2_676 ?
O00L Er02 N01A 69.91(18) . . ?
O00L Er02 N01C 105.22(19) . . ?
N01A Er02 O004 114.66(18) . 2_676 ?
N01A Er02 C00V 98.0(2) . 2_676 ?
N01C Er02 O004 135.68(17) . 2_676 ?
N01C Er02 C00V 147.44(17) . 2_676 ?
N01C Er02 N01A 64.7(2) . . ?
O00C Er03 O00G 106.79(17) . . ?
O00C Er03 N00R 74.32(17) . . ?
O00C Er03 O00Y 144.27(16) . . ?
O00C Er03 O011 77.34(16) . . ?
O00C Er03 N016 85.62(17) . . ?
O00C Er03 C01X 94.15(19) . . ?
O00F Er03 O00C 75.65(16) . . ?
O00F Er03 O00G 88.20(17) . . ?
O00F Er03 N00R 135.88(18) . . ?
O00F Er03 O00Y 69.75(17) . . ?
O00F Er03 O011 122.99(16) . . ?
O00F Er03 N016 80.51(18) . . ?
O00F Er03 C01X 108.6(2) . . ?
O00G Er03 N00R 131.23(18) . . ?
O00G Er03 N016 160.71(19) . . ?
O00G Er03 C01X 27.2(2) . . ?
O00N Er03 O00C 140.96(16) . . ?
O00N Er03 O00F 143.38(17) . . ?
O00N Er03 O00G 80.32(18) . . ?
O00N Er03 N00R 72.88(18) . . ?
O00N Er03 O00Y 74.15(17) . . ?
O00N Er03 O011 76.84(17) . . ?
O00N Er03 N016 99.52(18) . . ?
O00N Er03 C01X 74.7(2) . . ?
N00R Er03 N016 65.71(19) . . ?
N00R Er03 C01X 105.1(2) . . ?
O00Y Er03 O00G 81.14(18) . . ?
O00Y Er03 N00R 126.89(18) . . ?
O00Y Er03 N016 80.29(18) . . ?
O00Y Er03 C01X 104.9(2) . . ?
O011 Er03 O00G 53.89(18) . . ?
O011 Er03 N00R 80.36(18) . . ?
O011 Er03 O00Y 129.69(17) . . ?
O011 Er03 N016 145.13(19) . . ?
O011 Er03 C01X 26.9(2) . . ?
N016 Er03 C01X 170.5(2) . . ?
Er01 O004 Er02 135.55(17) . 2_676 ?
C00V O004 Er01 139.0(4) . . ?
C00V O004 Er02 83.6(3) . 2_676 ?
C018 O005 Er01 130.2(4) . . ?
C00V O006 Er02 103.1(4) . 2_676 ?
Er02 O007 H00A 110.8 . . ?
Er02 O007 H00B 110.2 . . ?
H00A O007 H00B 108.2 . . ?
C010 O008 Er01 135.8(4) . . ?
C01J O009 Er02 145.6(4) . 2_676 ?
C01E O00A Er01 146.9(4) . . ?
C014 O00B Er02 123.5(4) . 2_676 ?
C010 O00C Er03 145.6(4) . . ?
C014 O00D Er01 135.1(4) . . ?
C018 O00E Er01 137.9(4) . 2_565 ?
C01J O00F Er03 134.5(4) . . ?
C01X O00G Er03 91.9(4) . . ?
C02A O00I Er02 134.4(4) . . ?
C01F N00K Er01 118.4(4) . . ?
C01O N00K Er01 123.6(4) . . ?
C01O N00K C01F 117.6(5) . . ?
Er02 O00L H00C 110.7 . . ?
Er02 O00L H00D 111.2 . . ?
H00C O00L H00D 107.7 . . ?
C01V O00N Er03 140.7(5) . . ?
C021 N00R Er03 119.4(4) . . ?
C024 N00R Er03 122.8(5) . . ?
C024 N00R C021 117.6(6) . . ?
C01B N00S Er01 119.0(4) . . ?
C01U N00S Er01 123.6(5) . . ?
C01U N00S C01B 117.4(6) . . ?
O004 C00V Er02 71.0(3) . 2_676 ?
O004 C00V C013 118.5(6) . . ?
O006 C00V Er02 52.6(3) . 2_676 ?
O006 C00V O004 122.7(6) . . ?
O006 C00V C013 118.9(6) . . ?
C013 C00V Er02 166.1(4) . 2_676 ?
Er03 O00Y H00E 109.7 . . ?
Er03 O00Y H00F 109.3 . . ?
H00E O00Y H00F 109.2 . . ?
C013 C00Z C010 121.1(5) . . ?
C022 C00Z C010 119.3(6) . . ?
C022 C00Z C013 119.6(6) . . ?
O008 C010 O00C 124.2(6) . . ?
O008 C010 C00Z 118.3(5) . . ?
O00C C010 C00Z 117.4(6) . . ?
C01X O011 Er03 92.7(4) . . ?
C00Z C013 C00V 119.8(5) . . ?
C020 C013 C00V 121.5(6) . . ?
C020 C013 C00Z 118.7(6) . . ?
O00B C014 O00D 127.1(5) . . ?
O00B C014 C01L 117.7(5) . . ?
O00D C014 C01L 115.3(5) . . ?
C01T N016 Er03 119.2(4) . . ?
C01W N016 Er03 122.9(5) . . ?
C01W N016 C01T 117.7(6) . . ?
O005 C018 C01P 118.2(5) . . ?
O00E C018 O005 125.4(6) . . ?
O00E C018 C01P 116.4(6) . . ?
C01Z N01A Er02 117.2(6) . . ?
C02R N01A Er02 123.5(5) . . ?
C02R N01A C01Z 118.8(7) . . ?
N00S C01B C01F 118.4(5) . . ?
N00S C01B C02G 122.4(6) . . ?
C02G C01B C01F 119.2(6) . . ?
C01R N01C Er02 118.8(6) . . ?
C02D N01C Er02 122.5(5) . . ?
C02D N01C C01R 117.7(8) . . ?
O00A C01E C01M 116.4(6) . . ?
O00J C01E O00A 126.4(6) . . ?
O00J C01E C01M 117.2(6) . . ?
N00K C01F C01B 118.7(6) . . ?
N00K C01F C02C 121.7(6) . . ?
C02C C01F C01B 119.6(6) . . ?
O009 C01J O00F 125.3(6) . . ?
O009 C01J C01N 118.6(6) . . ?
O00F C01J C01N 116.1(5) . . ?
C01N C01L C014 122.8(5) . . ?
C01S C01L C014 117.5(6) . . ?
C01S C01L C01N 119.6(6) . . ?
C01P C01M C01E 118.4(6) . . ?
C02W C01M C01E 122.7(6) . . ?
C02W C01M C01P 118.8(7) . . ?
C01L C01N C01J 120.3(5) . . ?
C01L C01N C029 118.3(6) . . ?
C029 C01N C01J 121.4(6) . . ?
N00K C01O H01O 118.1 . . ?
N00K C01O C025 123.9(6) . . ?
C025 C01O H01O 118.1 . . ?
C01M C01P C018 121.0(5) . . ?
C02X C01P C018 119.7(6) . . ?
C02X C01P C01M 119.2(6) . . ?
C02B C01Q C01V 119.6(6) . . ?
C02Z C01Q C01V 121.8(6) . . ?
C02Z C01Q C02B 118.6(6) . . ?
N01C C01R C01Z 118.2(7) . . ?
N01C C01R C02P 121.9(10) . . ?
C01Z C01R C02P 120.0(9) . . ?
F00Q C01S C01L 120.0(6) . . ?
F00Q C01S C027 118.5(6) . . ?
C027 C01S C01L 121.5(7) . . ?
N016 C01T C021 117.1(6) . . ?
N016 C01T C02Q 123.0(6) . . ?
C02Q C01T C021 119.9(6) . . ?
N00S C01U H01U 117.9 . . ?
N00S C01U C026 124.3(7) . . ?
C026 C01U H01U 117.9 . . ?
O00N C01V C01Q 116.0(6) . . ?
O00T C01V O00N 126.6(7) . . ?
O00T C01V C01Q 117.5(6) . . ?
N016 C01W H01W 118.6 . . ?
N016 C01W C033 122.7(8) . . ?
C033 C01W H01W 118.6 . . ?
O00G C01X Er03 60.9(4) . . ?
O00G C01X C1 110.8(8) . . ?
O00G C01X C1A 126.6(9) . . ?
O011 C01X Er03 60.4(4) . . ?
O011 C01X O00G 120.6(7) . . ?
O011 C01X C1 128.0(8) . . ?
O011 C01X C1A 112.8(8) . . ?
C1 C01X Er03 161.7(6) . . ?
C1A C01X Er03 169.9(7) . . ?
C024 C01Y H01Y 120.3 . . ?
C02E C01Y H01Y 120.3 . . ?
C02E C01Y C024 119.4(8) . . ?
N01A C01Z C01R 117.8(7) . . ?
N01A C01Z C037 120.8(10) . . ?
C037 C01Z C01R 121.3(9) . . ?
F00U C020 C013 120.7(6) . . ?
F00U C020 C02N 117.9(6) . . ?
C013 C020 C02N 121.4(7) . . ?
N00R C021 C01T 118.0(6) . . ?
N00R C021 C023 122.7(6) . . ?
C023 C021 C01T 119.3(6) . . ?
F00M C022 C00Z 120.8(6) . . ?
F00M C022 C02S 118.4(7) . . ?
C00Z C022 C02S 120.8(7) . . ?
C021 C023 C02E 118.1(7) . . ?
C021 C023 C030 119.3(7) . . ?
C02E C023 C030 122.6(7) . . ?
N00R C024 C01Y 123.5(7) . . ?
N00R C024 H024 118.2 . . ?
C01Y C024 H024 118.2 . . ?
C01O C025 H025 120.6 . . ?
C02I C025 C01O 118.8(7) . . ?
C02I C025 H025 120.6 . . ?
C01U C026 H026 120.8 . . ?
C036 C026 C01U 118.3(7) . . ?
C036 C026 H026 120.8 . . ?
F00W C027 C01S 121.2(7) . . ?
F00W C027 C02T 118.8(6) . . ?
C02T C027 C01S 120.0(6) . . ?
F012 C028 C02O 119.7(7) . . ?
F012 C028 C02Z 120.3(7) . . ?
C02Z C028 C02O 120.0(6) . . ?
F00H C029 C01N 122.1(6) . . ?
F00H C029 C02T 117.4(6) . . ?
C02T C029 C01N 120.5(6) . . ?
O00I C02A C02B 115.0(6) . . ?
O01H C02A O00I 126.9(6) . . ?
O01H C02A C02B 118.0(6) . . ?
C01Q C02B C02A 119.7(6) . . ?
C02L C02B C01Q 119.0(6) . . ?
C02L C02B C02A 121.3(6) . . ?
C01F C02C C035 119.5(6) . . ?
C02I C02C C01F 117.8(6) . . ?
C02I C02C C035 122.7(7) . . ?
N01C C02D H02D 117.7 . . ?
N01C C02D C02F 124.5(11) . . ?
C02F C02D H02D 117.7 . . ?
C01Y C02E C023 118.5(8) . . ?
C01Y C02E H02E 120.7 . . ?
C023 C02E H02E 120.7 . . ?
C02D C02F H02F 121.1 . . ?
C02Y C02F C02D 117.8(12) . . ?
C02Y C02F H02F 121.1 . . ?
C01B C02G C02H 119.4(6) . . ?
C036 C02G C01B 117.6(7) . . ?
C036 C02G C02H 123.0(7) . . ?
C02G C02H H02H 119.5 . . ?
C035 C02H C02G 121.1(7) . . ?
C035 C02H H02H 119.5 . . ?
C025 C02I C02C 120.1(7) . . ?
C025 C02I H02I 120.0 . . ?
C02C C02I H02I 120.0 . . ?
F01D C02J C02K 119.6(8) . . ?
F01D C02J C02W 120.1(9) . . ?
C02K C02J C02W 120.2(7) . . ?
F01I C02K C02J 120.4(7) . . ?
F01I C02K C02X 120.3(8) . . ?
C02J C02K C02X 119.3(7) . . ?
F00P C02L C02B 121.3(6) . . ?
F00P C02L C02O 117.3(6) . . ?
C02O C02L C02B 121.4(6) . . ?
F01K C02N C020 120.6(7) . . ?
F01K C02N C02S 119.3(7) . . ?
C020 C02N C02S 120.0(7) . . ?
F00X C02O C028 120.3(6) . . ?
F00X C02O C02L 120.0(7) . . ?
C02L C02O C028 119.7(7) . . ?
C01R C02P C03B 117.2(12) . . ?
C02Y C02P C01R 115.7(10) . . ?
C02Y C02P C03B 127.0(11) . . ?
C01T C02Q C031 119.4(7) . . ?
C02V C02Q C01T 118.3(7) . . ?
C02V C02Q C031 122.2(7) . . ?
N01A C02R H02R 118.6 . . ?
N01A C02R C032 122.8(9) . . ?
C032 C02R H02R 118.6 . . ?
F019 C02S C022 120.1(7) . . ?
F019 C02S C02N 120.4(7) . . ?
C02N C02S C022 119.5(7) . . ?
F017 C02T C027 120.4(6) . . ?
F017 C02T C029 119.6(7) . . ?
C027 C02T C029 120.1(6) . . ?
C02Q C02V H02V 120.4 . . ?
C02Q C02V C033 119.2(7) . . ?
C033 C02V H02V 120.4 . . ?
F015 C02W C01M 120.3(7) . . ?
F015 C02W C02J 118.5(7) . . ?
C01M C02W C02J 121.2(8) . . ?
F00O C02X C01P 120.4(6) . . ?
F00O C02X C02K 118.5(6) . . ?
C01P C02X C02K 121.1(7) . . ?
C02F C02Y C02P 122.3(10) . . ?
C02F C02Y H02Y 118.8 . . ?
C02P C02Y H02Y 118.8 . . ?
F01G C02Z C01Q 120.6(7) . . ?
F01G C02Z C028 118.1(6) . . ?
C028 C02Z C01Q 121.3(6) . . ?
C023 C030 H030 119.6 . . ?
C031 C030 C023 120.9(8) . . ?
C031 C030 H030 119.6 . . ?
C02Q C031 H031 119.4 . . ?
C030 C031 C02Q 121.3(7) . . ?
C030 C031 H031 119.4 . . ?
C02R C032 H032 120.5 . . ?
C038 C032 C02R 119.0(11) . . ?
C038 C032 H032 120.5 . . ?
C01W C033 C02V 119.0(7) . . ?
C01W C033 H033 120.5 . . ?
C02V C033 H033 120.5 . . ?
C02C C035 H035 119.5 . . ?
C02H C035 C02C 121.1(7) . . ?
C02H C035 H035 119.5 . . ?
C026 C036 C02G 119.9(7) . . ?
C026 C036 H036 120.0 . . ?
C02G C036 H036 120.0 . . ?
C01Z C037 C03C 117.6(12) . . ?
C038 C037 C01Z 119.1(10) . . ?
C038 C037 C03C 123.3(10) . . ?
C032 C038 C037 119.6(9) . . ?
C032 C038 H038 120.2 . . ?
C037 C038 H038 120.2 . . ?
C02P C03B H03B 118.4 . . ?
C03C C03B C02P 123.2(12) . . ?
C03C C03B H03B 118.4 . . ?
C037 C03C H03C 119.8 . . ?
C03B C03C C037 120.5(11) . . ?
C03B C03C H03C 119.8 . . ?
C0AA C1 C01X 124.6(7) . . ?
C0AA C1 C10 120.0 . . ?
C10 C1 C01X 115.3(7) . . ?
C1 C0AA H0AA 120.0 . . ?
C1 C0AA C6 120.0 . . ?
C6 C0AA H0AA 120.0 . . ?
C0AA C6 C4 120.0 . . ?
F1 C6 C0AA 119.6(8) . . ?
F1 C6 C4 120.3(8) . . ?
C6 C4 C5 120.0 . . ?
F0AA C4 C6 116.3(8) . . ?
F0AA C4 C5 123.6(8) . . ?
C10 C5 C4 120.0 . . ?
F4 C5 C4 117.0(8) . . ?
F4 C5 C10 123.0(8) . . ?
C1 C10 F2 125.9(8) . . ?
C5 C10 C1 120.0 . . ?
C5 C10 F2 114.0(8) . . ?
C10A C1A C01X 123.9(9) . . ?
C10A C1A C0AB 120.0 . . ?
C0AB C1A C01X 116.1(9) . . ?
C5A C10A C1A 120.0 . . ?
F2A C10A C1A 121.5(14) . . ?
F2A C10A C5A 118.5(14) . . ?
C10A C5A C4A 120.0 . . ?
F4A C5A C10A 117.1(13) . . ?
F4A C5A C4A 121.8(13) . . ?
C6A C4A C5A 120.0 . . ?
F0AB C4A C5A 117.5(12) . . ?
F0AB C4A C6A 122.5(12) . . ?
C4A C6A F1AA 118.9(11) . . ?
C0AB C6A C4A 120.0 . . ?
C0AB C6A F1AA 121.0(11) . . ?
C1A C0AB H0AB 120.0 . . ?
C6A C0AB C1A 120.0 . . ?
C6A C0AB H0AB 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er01 O004 C00V Er02 -164.9(5) . . . 2_676 ?
Er01 O004 C00V O006 -175.2(4) . . . . ?
Er01 O004 C00V C013 3.9(9) . . . . ?
Er01 O005 C018 O00E -127.8(5) . . . . ?
Er01 O005 C018 C01P 52.8(7) . . . . ?
Er01 O008 C010 O00C 156.3(4) . . . . ?
Er01 O008 C010 C00Z -28.2(9) . . . . ?
Er01 O00A C01E O00J -176.8(5) . . . . ?
Er01 O00A C01E C01M 4.9(11) . . . . ?
Er01 O00D C014 O00B 33.3(10) . . . . ?
Er01 O00D C014 C01L -146.7(4) . . . . ?
Er01 O00E C018 O005 22.4(10) 2_565 . . . ?
Er01 O00E C018 C01P -158.2(4) 2_565 . . . ?
Er01 N00K C01F C01B 7.1(7) . . . . ?
Er01 N00K C01F C02C -174.7(5) . . . . ?
Er01 N00K C01O C025 171.4(6) . . . . ?
Er01 N00S C01B C01F 0.4(7) . . . . ?
Er01 N00S C01B C02G -179.4(5) . . . . ?
Er01 N00S C01U C026 176.2(6) . . . . ?
Er02 O004 C00V O006 -10.3(5) 2_676 . . . ?
Er02 O004 C00V C013 168.8(5) 2_676 . . . ?
Er02 O006 C00V O004 12.3(6) 2_676 . . . ?
Er02 O006 C00V C013 -166.8(4) 2_676 . . . ?
Er02 O009 C01J O00F -140.9(6) 2_676 . . . ?
Er02 O009 C01J C01N 39.6(10) 2_676 . . . ?
Er02 O00B C014 O00D -98.8(7) 2_676 . . . ?
Er02 O00B C014 C01L 81.2(6) 2_676 . . . ?
Er02 O00I C02A O01H -6.6(12) . . . . ?
Er02 O00I C02A C02B 171.4(4) . . . . ?
Er02 C00V C013 C00Z 70.1(19) 2_676 . . . ?
Er02 C00V C013 C020 -108.2(17) 2_676 . . . ?
Er02 N01A C01Z C01R 12.9(8) . . . . ?
Er02 N01A C01Z C037 -170.3(6) . . . . ?
Er02 N01A C02R C032 170.9(6) . . . . ?
Er02 N01C C01R C01Z -15.7(8) . . . . ?
Er02 N01C C01R C02P 166.1(5) . . . . ?
Er02 N01C C02D C02F -168.1(8) . . . . ?
Er03 O00C C010 O008 -117.9(7) . . . . ?
Er03 O00C C010 C00Z 66.6(9) . . . . ?
Er03 O00F C01J O009 -4.7(10) . . . . ?
Er03 O00F C01J C01N 174.8(4) . . . . ?
Er03 O00G C01X O011 9.6(7) . . . . ?
Er03 O00G C01X C1 -162.0(6) . . . . ?
Er03 O00G C01X C1A -172.0(9) . . . . ?
Er03 O00N C01V O00T 10.7(13) . . . . ?
Er03 O00N C01V C01Q -168.5(5) . . . . ?
Er03 N00R C021 C01T -5.8(8) . . . . ?
Er03 N00R C021 C023 173.3(5) . . . . ?
Er03 N00R C024 C01Y -172.2(6) . . . . ?
Er03 O011 C01X O00G -9.7(7) . . . . ?
Er03 O011 C01X C1 160.4(8) . . . . ?
Er03 O011 C01X C1A 171.7(7) . . . . ?
Er03 N016 C01T C021 5.5(8) . . . . ?
Er03 N016 C01T C02Q -172.6(5) . . . . ?
Er03 N016 C01W C033 173.1(6) . . . . ?
Er03 C01X C1 C0AA -48(2) . . . . ?
Er03 C01X C1 C10 129.9(19) . . . . ?
Er03 C01X C1A C10A 58(4) . . . . ?
Er03 C01X C1A C0AB -122(4) . . . . ?
O004 C00V C013 C00Z -60.0(8) . . . . ?
O004 C00V C013 C020 121.7(7) . . . . ?
O005 C018 C01P C01M -80.6(8) . . . . ?
O005 C018 C01P C02X 99.6(7) . . . . ?
O006 C00V C013 C00Z 119.1(7) . . . . ?
O006 C00V C013 C020 -59.1(9) . . . . ?
O009 C01J C01N C01L 30.6(9) . . . . ?
O009 C01J C01N C029 -151.8(6) . . . . ?
O00A C01E C01M C01P 55.5(8) . . . . ?
O00A C01E C01M C02W -127.1(7) . . . . ?
O00B C014 C01L C01N -86.5(7) . . . . ?
O00B C014 C01L C01S 95.8(7) . . . . ?
O00D C014 C01L C01N 93.5(7) . . . . ?
O00D C014 C01L C01S -84.2(8) . . . . ?
O00E C018 C01P C01M 99.9(7) . . . . ?
O00E C018 C01P C02X -79.9(8) . . . . ?
O00F C01J C01N C01L -148.9(6) . . . . ?
O00F C01J C01N C029 28.7(9) . . . . ?
O00G C01X C1 C0AA 11.3(11) . . . . ?
O00G C01X C1 C10 -170.6(6) . . . . ?
O00G C01X C1A C10A -166.7(8) . . . . ?
O00G C01X C1A C0AB 13.5(14) . . . . ?
F00H C029 C02T F017 1.0(11) . . . . ?
F00H C029 C02T C027 -179.6(7) . . . . ?
O00I C02A C02B C01Q -123.2(7) . . . . ?
O00I C02A C02B C02L 58.4(9) . . . . ?
O00J C01E C01M C01P -122.9(7) . . . . ?
O00J C01E C01M C02W 54.4(9) . . . . ?
N00K C01F C02C C02I 2.7(10) . . . . ?
N00K C01F C02C C035 -176.6(6) . . . . ?
N00K C01O C025 C02I 3.0(13) . . . . ?
F00M C022 C02S F019 0.8(13) . . . . ?
F00M C022 C02S C02N 178.6(8) . . . . ?
F00P C02L C02O F00X -0.5(12) . . . . ?
F00P C02L C02O C028 178.7(8) . . . . ?
F00Q C01S C027 F00W 2.5(12) . . . . ?
F00Q C01S C027 C02T 178.9(7) . . . . ?
N00R C021 C023 C02E -0.9(11) . . . . ?
N00R C021 C023 C030 -179.4(7) . . . . ?
N00S C01B C01F N00K -5.0(9) . . . . ?
N00S C01B C01F C02C 176.7(6) . . . . ?
N00S C01B C02G C02H -178.5(6) . . . . ?
N00S C01B C02G C036 3.0(10) . . . . ?
N00S C01U C026 C036 2.9(12) . . . . ?
F00U C020 C02N F01K -0.2(14) . . . . ?
F00U C020 C02N C02S 176.8(8) . . . . ?
C00V C013 C020 F00U 0.8(11) . . . . ?
C00V C013 C020 C02N -178.9(8) . . . . ?
F00W C027 C02T F017 -4.7(12) . . . . ?
F00W C027 C02T C029 175.9(7) . . . . ?
C00Z C013 C020 F00U -177.5(6) . . . . ?
C00Z C013 C020 C02N 2.8(12) . . . . ?
C00Z C022 C02S F019 -178.2(8) . . . . ?
C00Z C022 C02S C02N -0.3(14) . . . . ?
C010 C00Z C013 C00V 0.2(9) . . . . ?
C010 C00Z C013 C020 178.5(7) . . . . ?
C010 C00Z C022 F00M 1.4(10) . . . . ?
C010 C00Z C022 C02S -179.7(7) . . . . ?
O011 C01X C1 C0AA -159.6(7) . . . . ?
O011 C01X C1 C10 18.5(11) . . . . ?
O011 C01X C1A C10A 11.8(12) . . . . ?
O011 C01X C1A C0AB -168.0(8) . . . . ?
F012 C028 C02O F00X -1.4(13) . . . . ?
F012 C028 C02O C02L 179.4(8) . . . . ?
F012 C028 C02Z F01G -0.8(13) . . . . ?
F012 C028 C02Z C01Q -179.0(8) . . . . ?
C013 C00Z C010 O008 72.4(8) . . . . ?
C013 C00Z C010 O00C -111.8(7) . . . . ?
C013 C00Z C022 F00M -179.3(6) . . . . ?
C013 C00Z C022 C02S -0.3(11) . . . . ?
C013 C020 C02N F01K 179.5(8) . . . . ?
C013 C020 C02N C02S -3.5(14) . . . . ?
C014 C01L C01N C01J -2.7(9) . . . . ?
C014 C01L C01N C029 179.6(6) . . . . ?
C014 C01L C01S F00Q 0.6(10) . . . . ?
C014 C01L C01S C027 -179.2(7) . . . . ?
N016 C01T C021 N00R 0.1(9) . . . . ?
N016 C01T C021 C023 -179.0(6) . . . . ?
N016 C01T C02Q C02V -3.6(11) . . . . ?
N016 C01T C02Q C031 179.4(7) . . . . ?
N016 C01W C033 C02V 2.3(12) . . . . ?
C018 C01P C02X F00O 1.0(10) . . . . ?
C018 C01P C02X C02K 179.7(7) . . . . ?
N01A C01Z C037 C038 -1.4(12) . . . . ?
N01A C01Z C037 C03C 176.8(7) . . . . ?
N01A C02R C032 C038 -0.8(13) . . . . ?
C01B N00S C01U C026 -1.5(11) . . . . ?
C01B C01F C02C C02I -179.1(7) . . . . ?
C01B C01F C02C C035 1.6(10) . . . . ?
C01B C02G C02H C035 2.0(11) . . . . ?
C01B C02G C036 C026 -1.5(11) . . . . ?
N01C C01R C01Z N01A 1.7(10) . . . . ?
N01C C01R C01Z C037 -175.1(7) . . . . ?
N01C C01R C02P C02Y 2.2(11) . . . . ?
N01C C01R C02P C03B 179.0(7) . . . . ?
N01C C02D C02F C02Y 2.7(16) . . . . ?
F01D C02J C02K F01I -2.4(13) . . . . ?
F01D C02J C02K C02X 176.9(7) . . . . ?
F01D C02J C02W F015 3.1(12) . . . . ?
F01D C02J C02W C01M -177.0(8) . . . . ?
C01E C01M C01P C018 -2.4(9) . . . . ?
C01E C01M C01P C02X 177.4(6) . . . . ?
C01E C01M C02W F015 2.9(11) . . . . ?
C01E C01M C02W C02J -177.0(7) . . . . ?
C01F N00K C01O C025 -1.6(11) . . . . ?
C01F C01B C02G C02H 1.7(10) . . . . ?
C01F C01B C02G C036 -176.8(7) . . . . ?
C01F C02C C02I C025 -1.3(12) . . . . ?
C01F C02C C035 C02H 2.2(11) . . . . ?
O01H C02A C02B C01Q 55.0(10) . . . . ?
O01H C02A C02B C02L -123.4(8) . . . . ?
F01I C02K C02X F00O -2.0(11) . . . . ?
F01I C02K C02X C01P 179.3(7) . . . . ?
C01J C01N C029 F00H 3.6(10) . . . . ?
C01J C01N C029 C02T -176.7(7) . . . . ?
F01K C02N C02S F019 -2.9(15) . . . . ?
F01K C02N C02S C022 179.2(9) . . . . ?
C01L C01N C029 F00H -178.7(6) . . . . ?
C01L C01N C029 C02T 1.0(10) . . . . ?
C01L C01S C027 F00W -177.8(7) . . . . ?
C01L C01S C027 C02T -1.4(12) . . . . ?
C01M C01P C02X F00O -178.8(6) . . . . ?
C01M C01P C02X C02K -0.1(10) . . . . ?
C01N C01L C01S F00Q -177.1(6) . . . . ?
C01N C01L C01S C027 3.1(11) . . . . ?
C01N C029 C02T F017 -178.7(7) . . . . ?
C01N C029 C02T C027 0.7(12) . . . . ?
C01O N00K C01F C01B -179.5(6) . . . . ?
C01O N00K C01F C02C -1.3(9) . . . . ?
C01O C025 C02I C02C -1.4(13) . . . . ?
C01P C01M C02W F015 -179.8(6) . . . . ?
C01P C01M C02W C02J 0.3(11) . . . . ?
C01Q C02B C02L F00P -178.5(7) . . . . ?
C01Q C02B C02L C02O 0.7(11) . . . . ?
C01R N01C C02D C02F -0.2(13) . . . . ?
C01R C01Z C037 C038 175.3(8) . . . . ?
C01R C01Z C037 C03C -6.5(12) . . . . ?
C01R C02P C02Y C02F 0.4(14) . . . . ?
C01R C02P C03B C03C -1.1(15) . . . . ?
C01S C01L C01N C01J 174.9(6) . . . . ?
C01S C01L C01N C029 -2.8(10) . . . . ?
C01S C027 C02T F017 178.8(7) . . . . ?
C01S C027 C02T C029 -0.6(13) . . . . ?
C01T N016 C01W C033 -2.2(11) . . . . ?
C01T C021 C023 C02E 178.2(7) . . . . ?
C01T C021 C023 C030 -0.3(10) . . . . ?
C01T C02Q C02V C033 3.5(12) . . . . ?
C01T C02Q C031 C030 -0.8(12) . . . . ?
C01U N00S C01B C01F 178.3(6) . . . . ?
C01U N00S C01B C02G -1.5(9) . . . . ?
C01U C026 C036 C02G -1.2(12) . . . . ?
C01V C01Q C02B C02A 2.1(10) . . . . ?
C01V C01Q C02B C02L -179.5(7) . . . . ?
C01V C01Q C02Z F01G 0.7(12) . . . . ?
C01V C01Q C02Z C028 178.9(8) . . . . ?
C01W N016 C01T C021 -178.9(6) . . . . ?
C01W N016 C01T C02Q 2.9(10) . . . . ?
C01X C1 C0AA C6 178.0(10) . . . . ?
C01X C1 C10 C5 -178.2(9) . . . . ?
C01X C1 C10 F2 -2.5(11) . . . . ?
C01X C1A C10A C5A -179.7(13) . . . . ?
C01X C1A C10A F2A 1(3) . . . . ?
C01X C1A C0AB C6A 179.8(12) . . . . ?
C01Z N01A C02R C032 -0.2(11) . . . . ?
C01Z C01R C02P C02Y -176.0(7) . . . . ?
C01Z C01R C02P C03B 0.8(11) . . . . ?
C01Z C037 C038 C032 0.4(14) . . . . ?
C01Z C037 C03C C03B 6.1(15) . . . . ?
C020 C02N C02S F019 -179.9(9) . . . . ?
C020 C02N C02S C022 2.2(15) . . . . ?
C021 N00R C024 C01Y 3.2(11) . . . . ?
C021 C01T C02Q C02V 178.3(7) . . . . ?
C021 C01T C02Q C031 1.3(10) . . . . ?
C021 C023 C02E C01Y 3.3(12) . . . . ?
C021 C023 C030 C031 0.8(12) . . . . ?
C022 C00Z C010 O008 -108.3(7) . . . . ?
C022 C00Z C010 O00C 67.5(8) . . . . ?
C022 C00Z C013 C00V -179.2(6) . . . . ?
C022 C00Z C013 C020 -0.9(10) . . . . ?
C023 C030 C031 C02Q -0.3(13) . . . . ?
C024 N00R C021 C01T 178.6(6) . . . . ?
C024 N00R C021 C023 -2.3(10) . . . . ?
C024 C01Y C02E C023 -2.4(13) . . . . ?
C02A C02B C02L F00P -0.1(11) . . . . ?
C02A C02B C02L C02O 179.1(7) . . . . ?
C02B C01Q C01V O00N -125.0(7) . . . . ?
C02B C01Q C01V O00T 55.8(10) . . . . ?
C02B C01Q C02Z F01G -178.5(7) . . . . ?
C02B C01Q C02Z C028 -0.3(12) . . . . ?
C02B C02L C02O F00X -179.7(7) . . . . ?
C02B C02L C02O C028 -0.5(13) . . . . ?
C02D N01C C01R C01Z 176.0(7) . . . . ?
C02D N01C C01R C02P -2.3(11) . . . . ?
C02D C02F C02Y C02P -2.7(16) . . . . ?
C02E C01Y C024 N00R -0.9(13) . . . . ?
C02E C023 C030 C031 -177.6(8) . . . . ?
C02G C01B C01F N00K 174.8(6) . . . . ?
C02G C01B C01F C02C -3.5(9) . . . . ?
C02G C02H C035 C02C -4.0(12) . . . . ?
C02H C02G C036 C026 180.0(7) . . . . ?
C02I C02C C035 C02H -177.1(8) . . . . ?
C02J C02K C02X F00O 178.7(7) . . . . ?
C02J C02K C02X C01P 0.0(12) . . . . ?
C02K C02J C02W F015 179.6(8) . . . . ?
C02K C02J C02W C01M -0.4(13) . . . . ?
C02O C028 C02Z F01G 178.8(8) . . . . ?
C02O C028 C02Z C01Q 0.5(13) . . . . ?
C02P C01R C01Z N01A 179.9(6) . . . . ?
C02P C01R C01Z C037 3.1(11) . . . . ?
C02P C03B C03C C037 -2.3(18) . . . . ?
C02Q C01T C021 N00R 178.4(6) . . . . ?
C02Q C01T C021 C023 -0.8(10) . . . . ?
C02Q C02V C033 C01W -3.0(13) . . . . ?
C02R N01A C01Z C01R -175.5(7) . . . . ?
C02R N01A C01Z C037 1.3(10) . . . . ?
C02R C032 C038 C037 0.6(14) . . . . ?
C02V C02Q C031 C030 -177.6(8) . . . . ?
C02W C01M C01P C018 -179.9(6) . . . . ?
C02W C01M C01P C02X 0.0(10) . . . . ?
C02W C02J C02K F01I -179.0(8) . . . . ?
C02W C02J C02K C02X 0.3(13) . . . . ?
C02Y C02P C03B C03C 175.2(11) . . . . ?
C02Z C01Q C01V O00N 55.9(10) . . . . ?
C02Z C01Q C01V O00T -123.4(8) . . . . ?
C02Z C01Q C02B C02A -178.8(7) . . . . ?
C02Z C01Q C02B C02L -0.4(11) . . . . ?
C02Z C028 C02O F00X 179.0(8) . . . . ?
C02Z C028 C02O C02L -0.2(13) . . . . ?
C030 C023 C02E C01Y -178.4(8) . . . . ?
C031 C02Q C02V C033 -179.6(8) . . . . ?
C035 C02C C02I C025 178.0(8) . . . . ?
C036 C02G C02H C035 -179.5(8) . . . . ?
C038 C037 C03C C03B -175.7(10) . . . . ?
C03B C02P C02Y C02F -176.1(10) . . . . ?
C03C C037 C038 C032 -177.7(9) . . . . ?
C1 C0AA C6 C4 0.0 . . . . ?
C1 C0AA C6 F1 -177.0(11) . . . . ?
C0AA C1 C10 C5 0.0 . . . . ?
C0AA C1 C10 F2 175.8(11) . . . . ?
C0AA C6 C4 C5 0.0 . . . . ?
C0AA C6 C4 F0AA 176.5(10) . . . . ?
C6 C4 C5 C10 0.0 . . . . ?
C6 C4 C5 F4 178.0(10) . . . . ?
C4 C5 C10 C1 0.0 . . . . ?
C4 C5 C10 F2 -176.2(10) . . . . ?
C10 C1 C0AA C6 0.0 . . . . ?
F1 C6 C4 C5 176.9(11) . . . . ?
F1 C6 C4 F0AA -6.5(10) . . . . ?
F0AA C4 C5 C10 -176.3(11) . . . . ?
F0AA C4 C5 F4 1.7(10) . . . . ?
F4 C5 C10 C1 -177.9(11) . . . . ?
F4 C5 C10 F2 5.9(10) . . . . ?
C1A C10A C5A C4A 0.0 . . . . ?
C1A C10A C5A F4A 168.2(17) . . . . ?
C10A C1A C0AB C6A 0.0 . . . . ?
C10A C5A C4A C6A 0.0 . . . . ?
C10A C5A C4A F0AB 178.9(16) . . . . ?
C5A C4A C6A C0AB 0.0 . . . . ?
C5A C4A C6A F1AA -179.0(15) . . . . ?
C4A C6A C0AB C1A 0.0 . . . . ?
C0AB C1A C10A C5A 0.0 . . . . ?
C0AB C1A C10A F2A -180(3) . . . . ?
F2A C10A C5A C4A 180(3) . . . . ?
F2A C10A C5A F4A -12(2) . . . . ?
F4A C5A C4A C6A -167.6(17) . . . . ?
F4A C5A C4A F0AB 11.3(17) . . . . ?
F0AB C4A C6A C0AB -178.8(17) . . . . ?
F0AB C4A C6A F1AA 2.2(17) . . . . ?
F1AA C6A C0AB C1A 179.0(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 7.804
_oxdiff_exptl_absorpt_empirical_full_min 0.550
####################################################################### 
# 
# 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_Ho
_audit_block_doi                 10.5517/ccdc.csd.cc21mtvc
_database_code_depnum_ccdc_archive 'CCDC 1895893'
loop_
_audit_author_name
_audit_author_address
'Xun Feng'
; Luoyang Normal University
China
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Gd2 (H2 O)2 (C12 H8 N2)2 (C8 F4 O4)3], 2(H2 O)'
_chemical_formula_sum            'C48 H24 F12 Ho2 N4 O16'
_chemical_formula_weight         1470.57

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'
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'

_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                   13.9964(5)
_cell_length_b                   14.2024(6)
_cell_length_c                   15.0892(5)
_cell_angle_alpha                63.613(4)
_cell_angle_beta                 81.067(3)
_cell_angle_gamma                65.615(4)
_cell_volume                     2445.80(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23245
_cell_measurement_theta_min      3.6920
_cell_measurement_theta_max      26.4250

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_F_000             1420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.335
_shelx_estimated_absorpt_T_min   0.434
_shelx_estimated_absorpt_T_max   0.732
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45872
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.198
_diffrn_reflns_theta_max         26.823
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             9176
_reflns_number_gt                8125
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+6.4541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9176
_refine_ls_number_parameters     760
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 0.64631(2) 0.48617(2) 0.56130(2) 0.02175(8) Uani 1 1 d D . . . .
Ho2 Ho 0.60584(2) 0.73901(2) 0.14084(2) 0.02432(8) Uani 1 1 d D . . . .
F1 F 0.6105(2) 0.9283(3) 0.3718(3) 0.0403(8) Uani 1 1 d . . . . .
F2 F 0.4405(3) 1.0884(2) 0.4064(3) 0.0408(8) Uani 1 1 d . . . . .
F3 F 0.2540(3) 1.0634(3) 0.4437(3) 0.0500(9) Uani 1 1 d . . . . .
F4 F 0.2350(2) 0.8868(2) 0.4419(3) 0.0408(8) Uani 1 1 d . . . . .
F5 F 0.3891(2) 0.8264(3) 0.7056(3) 0.0491(9) Uani 1 1 d . . . . .
F6 F 0.1863(3) 0.9702(3) 0.6774(3) 0.0587(10) Uani 1 1 d . . . . .
F7 F 0.0389(2) 0.9116(3) 0.6415(3) 0.0517(9) Uani 1 1 d . . . . .
F8 F 0.0939(2) 0.7065(3) 0.6423(3) 0.0419(8) Uani 1 1 d . . . . .
F9 F 0.1708(2) 1.2718(2) 0.1279(3) 0.0436(8) Uani 1 1 d . . . . .
F10 F -0.0007(2) 1.2224(3) 0.1560(3) 0.0574(10) Uani 1 1 d . . . . .
F11 F 0.0190(2) 1.0129(3) 0.1818(3) 0.0599(10) Uani 1 1 d . . . . .
F12 F 0.2043(2) 0.8591(3) 0.1743(3) 0.0465(9) Uani 1 1 d . . . . .
O1 O 0.6692(2) 0.6563(3) 0.4491(2) 0.0216(7) Uani 1 1 d . . . . .
O2 O 0.6295(3) 0.7425(3) 0.2881(2) 0.0268(7) Uani 1 1 d . . . . .
O3 O 0.4874(2) 0.6103(2) 0.4352(2) 0.0210(7) Uani 1 1 d . . . . .
O4 O 0.3207(3) 0.7138(3) 0.3897(3) 0.0292(8) Uani 1 1 d . . . . .
O5 O 0.5069(2) 0.6014(3) 0.6270(2) 0.0236(7) Uani 1 1 d . . . . .
O6 O 0.5047(3) 0.5600(3) 0.7881(3) 0.0341(8) Uani 1 1 d . . . . .
O7 O 0.3490(3) 0.4574(3) 0.7416(3) 0.0333(8) Uani 1 1 d . . . . .
O8 O 0.2935(3) 0.5488(3) 0.5836(2) 0.0279(8) Uani 1 1 d . . . . .
O9 O 0.4143(3) 0.7916(3) 0.1745(3) 0.0437(10) Uani 1 1 d . . . . .
O10 O 0.4721(3) 0.9271(3) 0.1144(3) 0.0351(9) Uani 1 1 d . . . . .
O11 O 0.3900(3) 1.1792(3) 0.0279(2) 0.0278(7) Uani 1 1 d . . . . .
O12 O 0.4111(3) 1.1222(3) 0.1886(3) 0.0393(9) Uani 1 1 d . . . . .
O1W O 0.6589(3) 0.3811(3) 0.7421(3) 0.0298(8) Uani 1 1 d D . . . .
H1W1 H 0.620(4) 0.419(2) 0.772(2) 0.045 Uiso 1 1 d D U . . .
H1W2 H 0.651(4) 0.320(2) 0.763(2) 0.045 Uiso 1 1 d D U . . .
O2W O 0.5651(5) 0.6268(4) 0.0787(3) 0.0614(14) Uani 1 1 d D . . . .
H2W1 H 0.551(6) 0.570(4) 0.1161(19) 0.092 Uiso 1 1 d D U . . .
H2W2 H 0.531(6) 0.657(3) 0.025(3) 0.092 Uiso 1 1 d D U . . .
O3W O 0.5335(8) 0.6884(6) -0.1108(4) 0.121(3) Uani 1 1 d D . . . .
H3W1 H 0.502(9) 0.675(9) -0.144(7) 0.181 Uiso 1 1 d D U . . .
H3W2 H 0.547(10) 0.745(7) -0.149(6) 0.181 Uiso 1 1 d D U . . .
O4W O 0.727(2) 0.473(3) -0.053(3) 0.304(11) Uani 0.5 1 d . U P A 1
H4W1 H 0.6709 0.5315 -0.0673 0.456 Uiso 0.5 1 d R U P A 1
H4W2 H 0.7115 0.4173 -0.0427 0.456 Uiso 0.5 1 d R U P A 1
O4W' O 0.690(2) 0.302(3) 0.017(3) 0.304(11) Uani 0.5 1 d . . P B 2
H4W3 H 0.7020 0.3549 0.0169 0.456 Uiso 0.5 1 d R U P B 2
H4W4 H 0.6788 0.3165 -0.0417 0.456 Uiso 0.5 1 d R U P B 2
N1 N 0.8483(3) 0.3679(3) 0.5887(3) 0.0231(8) Uani 1 1 d . . . . .
N2 N 0.7554(3) 0.5495(3) 0.6357(3) 0.0196(8) Uani 1 1 d . . . . .
N3 N 0.8040(3) 0.6525(3) 0.1197(3) 0.0286(9) Uani 1 1 d . . . . .
N4 N 0.7096(3) 0.8661(3) 0.1129(3) 0.0246(9) Uani 1 1 d . . . . .
C1 C 0.6122(3) 0.7305(4) 0.3747(3) 0.0179(9) Uani 1 1 d . . . . .
C2 C 0.5125(3) 0.8193(4) 0.3921(3) 0.0176(9) Uani 1 1 d . . . . .
C3 C 0.5189(4) 0.9148(4) 0.3902(4) 0.0244(10) Uani 1 1 d . . . . .
C4 C 0.4326(4) 0.9964(4) 0.4074(4) 0.0270(11) Uani 1 1 d . . . . .
C5 C 0.3385(4) 0.9850(4) 0.4256(4) 0.0284(11) Uani 1 1 d . . . . .
C6 C 0.3309(4) 0.8912(4) 0.4244(4) 0.0238(10) Uani 1 1 d . . . . .
C7 C 0.4165(3) 0.8065(4) 0.4097(3) 0.0189(9) Uani 1 1 d . . . . .
C8 C 0.4081(4) 0.7033(4) 0.4116(3) 0.0187(9) Uani 1 1 d . . . . .
C9 C 0.4637(3) 0.6095(4) 0.7042(4) 0.0218(10) Uani 1 1 d . . . . .
C10 C 0.3488(4) 0.6887(4) 0.6898(3) 0.0208(10) Uani 1 1 d . . . . .
C11 C 0.3171(4) 0.7939(4) 0.6914(4) 0.0296(11) Uani 1 1 d . . . . .
C12 C 0.2143(4) 0.8686(4) 0.6756(4) 0.0345(12) Uani 1 1 d . . . . .
C13 C 0.1391(4) 0.8386(4) 0.6584(4) 0.0315(12) Uani 1 1 d . . . . .
C14 C 0.1701(4) 0.7332(4) 0.6572(4) 0.0252(10) Uani 1 1 d . . . . .
C15 C 0.2733(3) 0.6581(4) 0.6708(3) 0.0181(9) Uani 1 1 d . . . . .
C16 C 0.3084(3) 0.5438(4) 0.6648(3) 0.0197(10) Uani 1 1 d . . . . .
C17 C 0.3984(4) 0.8946(4) 0.1455(3) 0.0218(10) Uani 1 1 d . . . . .
C18 C 0.2926(4) 0.9807(4) 0.1500(3) 0.0237(10) Uani 1 1 d . . . . .
C19 C 0.2019(4) 0.9586(4) 0.1647(4) 0.0311(11) Uani 1 1 d . . . . .
C20 C 0.1054(4) 1.0380(5) 0.1677(4) 0.0361(13) Uani 1 1 d . . . . .
C21 C 0.0950(4) 1.1437(5) 0.1557(4) 0.0369(13) Uani 1 1 d . . . . .
C22 C 0.1829(4) 1.1677(4) 0.1405(4) 0.0303(11) Uani 1 1 d . . . . .
C23 C 0.2815(4) 1.0901(4) 0.1366(3) 0.0228(10) Uani 1 1 d . . . . .
C24 C 0.3704(4) 1.1313(4) 0.1176(3) 0.0238(10) Uani 1 1 d . . . . .
C25 C 0.9108(3) 0.4064(4) 0.6118(3) 0.0218(10) Uani 1 1 d . . . . .
C26 C 0.8950(4) 0.2763(4) 0.5714(4) 0.0323(12) Uani 1 1 d . . . . .
H26 H 0.8527 0.2485 0.5568 0.039 Uiso 1 1 calc R U . . .
C27 C 1.0033(4) 0.2181(5) 0.5734(5) 0.0410(14) Uani 1 1 d . . . . .
H27 H 1.0318 0.1537 0.5606 0.049 Uiso 1 1 calc R U . . .
C28 C 1.0673(4) 0.2582(5) 0.5946(4) 0.0398(14) Uani 1 1 d . . . . .
H28 H 1.1399 0.2210 0.5965 0.048 Uiso 1 1 calc R U . . .
C29 C 1.0218(4) 0.3551(5) 0.6133(4) 0.0302(11) Uani 1 1 d . . . . .
C30 C 1.0822(4) 0.4045(5) 0.6335(4) 0.0379(13) Uani 1 1 d . . . . .
H30 H 1.1550 0.3713 0.6340 0.046 Uiso 1 1 calc R U . . .
C31 C 1.0362(4) 0.4971(5) 0.6514(4) 0.0375(13) Uani 1 1 d . . . . .
H31 H 1.0777 0.5283 0.6621 0.045 Uiso 1 1 calc R U . . .
C32 C 0.9241(4) 0.5497(4) 0.6545(4) 0.0302(11) Uani 1 1 d . . . . .
C33 C 0.8723(4) 0.6419(4) 0.6803(4) 0.0336(12) Uani 1 1 d . . . . .
H33 H 0.9108 0.6741 0.6940 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7665(4) 0.6836(4) 0.6852(4) 0.0326(12) Uani 1 1 d . . . . .
H34 H 0.7318 0.7424 0.7050 0.039 Uiso 1 1 calc R U . . .
C35 C 0.7102(4) 0.6371(4) 0.6601(4) 0.0274(11) Uani 1 1 d . . . . .
H35 H 0.6373 0.6690 0.6605 0.033 Uiso 1 1 calc R U . . .
C36 C 0.8610(3) 0.5051(4) 0.6345(3) 0.0201(9) Uani 1 1 d . . . . .
C37 C 0.8650(4) 0.7100(5) 0.1089(4) 0.0303(11) Uani 1 1 d . . . . .
C38 C 0.8497(5) 0.5496(5) 0.1201(4) 0.0401(13) Uani 1 1 d . . . . .
H38 H 0.8083 0.5097 0.1275 0.048 Uiso 1 1 calc R U . . .
C39 C 0.9578(5) 0.4990(5) 0.1097(4) 0.0488(16) Uani 1 1 d . . . . .
H39 H 0.9870 0.4272 0.1096 0.059 Uiso 1 1 calc R U . . .
C40 C 1.0195(5) 0.5553(6) 0.1000(4) 0.0518(17) Uani 1 1 d . . . . .
H40 H 1.0914 0.5221 0.0934 0.062 Uiso 1 1 calc R U . . .
C41 C 0.9748(4) 0.6635(5) 0.0997(4) 0.0430(14) Uani 1 1 d . . . . .
C42 C 1.0341(5) 0.7272(7) 0.0939(6) 0.063(2) Uani 1 1 d . . . . .
H42 H 1.1067 0.6957 0.0902 0.075 Uiso 1 1 calc R U . . .
C43 C 0.9892(5) 0.8291(7) 0.0935(6) 0.063(2) Uani 1 1 d . . . . .
H43 H 1.0310 0.8678 0.0886 0.075 Uiso 1 1 calc R U . . .
C44 C 0.8768(5) 0.8829(6) 0.1004(5) 0.0465(15) Uani 1 1 d . . . . .
C45 C 0.8251(5) 0.9909(6) 0.0992(6) 0.0602(19) Uani 1 1 d . . . . .
H45 H 0.8631 1.0333 0.0944 0.072 Uiso 1 1 calc R U . . .
C46 C 0.7196(5) 1.0337(6) 0.1050(6) 0.0556(18) Uani 1 1 d . . . . .
H46 H 0.6845 1.1055 0.1049 0.067 Uiso 1 1 calc R U . . .
C47 C 0.6639(4) 0.9695(5) 0.1111(4) 0.0375(13) Uani 1 1 d . . . . .
H47 H 0.5912 1.0005 0.1142 0.045 Uiso 1 1 calc R U . . .
C48 C 0.8151(4) 0.8226(4) 0.1073(4) 0.0290(11) Uani 1 1 d . . . . .


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 2.375(3) . ?
Ho1 O5 2.381(3) . ?
Ho1 O8 2.405(3) 2_666 ?
Ho1 O4 2.446(3) 2_666 ?
Ho1 O1W 2.452(3) . ?
Ho1 O3 2.602(3) . ?
Ho1 N1 2.610(4) . ?
Ho1 N2 2.640(3) . ?
Ho1 O3 2.720(3) 2_666 ?
Ho2 O11 2.284(3) 2_675 ?
Ho2 O2 2.321(3) . ?
Ho2 O7 2.412(3) 2_666 ?
Ho2 O10 2.440(3) . ?
Ho2 O2W 2.447(4) . ?
Ho2 O9 2.503(4) . ?
Ho2 N3 2.562(4) . ?
Ho2 N4 2.617(4) . ?
F1 C3 1.342(5) . ?
F2 C4 1.349(5) . ?
F3 C5 1.340(6) . ?
F4 C6 1.349(5) . ?
F5 C11 1.346(5) . ?
F6 C12 1.342(6) . ?
F7 C13 1.335(6) . ?
F8 C14 1.347(5) . ?
F9 C22 1.342(6) . ?
F10 C21 1.345(6) . ?
F11 C20 1.359(6) . ?
F12 C19 1.341(6) . ?
O1 C1 1.241(5) . ?
O2 C1 1.238(5) . ?
O3 C8 1.263(5) . ?
O3 Ho1 2.720(3) 2_666 ?
O4 C8 1.248(5) . ?
O4 Ho1 2.446(3) 2_666 ?
O5 C9 1.257(6) . ?
O6 C9 1.237(6) . ?
O7 C16 1.239(6) . ?
O7 Ho2 2.412(3) 2_666 ?
O8 C16 1.240(5) . ?
O8 Ho1 2.405(3) 2_666 ?
O9 C17 1.256(6) . ?
O10 C17 1.243(6) . ?
O11 C24 1.261(6) . ?
O11 Ho2 2.284(3) 2_675 ?
O12 C24 1.222(6) . ?
N1 C26 1.317(6) . ?
N1 C25 1.359(6) . ?
N2 C35 1.330(6) . ?
N2 C36 1.346(6) . ?
N3 C38 1.328(7) . ?
N3 C37 1.355(7) . ?
N4 C47 1.327(6) . ?
N4 C48 1.350(6) . ?
C1 C2 1.527(6) . ?
C2 C3 1.384(6) . ?
C2 C7 1.399(6) . ?
C3 C4 1.372(7) . ?
C4 C5 1.364(7) . ?
C5 C6 1.387(6) . ?
C6 C7 1.377(6) . ?
C7 C8 1.507(6) . ?
C8 Ho1 2.933(4) 2_666 ?
C9 C10 1.515(6) . ?
C10 C11 1.382(6) . ?
C10 C15 1.405(6) . ?
C11 C12 1.369(7) . ?
C12 C13 1.381(7) . ?
C13 C14 1.385(7) . ?
C14 C15 1.375(6) . ?
C15 C16 1.530(6) . ?
C17 C18 1.497(6) . ?
C18 C19 1.392(7) . ?
C18 C23 1.419(6) . ?
C19 C20 1.367(7) . ?
C20 C21 1.375(8) . ?
C21 C22 1.369(8) . ?
C22 C23 1.378(7) . ?
C23 C24 1.522(7) . ?
C25 C29 1.416(7) . ?
C25 C36 1.453(7) . ?
C26 C27 1.392(7) . ?
C27 C28 1.378(8) . ?
C28 C29 1.395(8) . ?
C29 C30 1.435(7) . ?
C30 C31 1.334(8) . ?
C31 C32 1.437(7) . ?
C32 C33 1.405(8) . ?
C32 C36 1.410(6) . ?
C33 C34 1.353(8) . ?
C34 C35 1.394(7) . ?
C37 C41 1.412(7) . ?
C37 C48 1.448(7) . ?
C38 C39 1.399(8) . ?
C39 C40 1.354(9) . ?
C40 C41 1.399(9) . ?
C41 C42 1.429(9) . ?
C42 C43 1.315(10) . ?
C43 C44 1.449(9) . ?
C44 C45 1.392(9) . ?
C44 C48 1.411(7) . ?
C45 C46 1.350(9) . ?
C46 C47 1.393(8) . ?

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 O5 86.79(11) . . ?
O1 Ho1 O8 77.45(11) . 2_666 ?
O5 Ho1 O8 144.63(11) . 2_666 ?
O1 Ho1 O4 150.08(11) . 2_666 ?
O5 Ho1 O4 121.94(11) . 2_666 ?
O8 Ho1 O4 73.84(12) 2_666 2_666 ?
O1 Ho1 O1W 134.01(11) . . ?
O5 Ho1 O1W 72.40(11) . . ?
O8 Ho1 O1W 139.51(11) 2_666 . ?
O4 Ho1 O1W 69.23(12) 2_666 . ?
O1 Ho1 O3 72.06(10) . . ?
O5 Ho1 O3 70.77(10) . . ?
O8 Ho1 O3 74.28(10) 2_666 . ?
O4 Ho1 O3 107.43(10) 2_666 . ?
O1W Ho1 O3 132.51(11) . . ?
O1 Ho1 N1 92.51(11) . . ?
O5 Ho1 N1 139.43(11) . . ?
O8 Ho1 N1 73.50(12) 2_666 . ?
O4 Ho1 N1 71.48(11) 2_666 . ?
O1W Ho1 N1 79.47(12) . . ?
O3 Ho1 N1 146.61(11) . . ?
O1 Ho1 N2 65.61(11) . . ?
O5 Ho1 N2 80.66(11) . . ?
O8 Ho1 N2 119.32(11) 2_666 . ?
O4 Ho1 N2 122.89(11) 2_666 . ?
O1W Ho1 N2 70.71(11) . . ?
O3 Ho1 N2 129.64(10) . . ?
N1 Ho1 N2 62.51(11) . . ?
O1 Ho1 O3 133.70(10) . 2_666 ?
O5 Ho1 O3 86.17(10) . 2_666 ?
O8 Ho1 O3 82.48(10) 2_666 2_666 ?
O4 Ho1 O3 50.07(10) 2_666 2_666 ?
O1W Ho1 O3 86.35(10) . 2_666 ?
O3 Ho1 O3 62.43(11) . 2_666 ?
N1 Ho1 O3 120.99(10) . 2_666 ?
N2 Ho1 O3 156.10(10) . 2_666 ?
O11 Ho2 O2 146.86(11) 2_675 . ?
O11 Ho2 O7 131.45(12) 2_675 2_666 ?
O2 Ho2 O7 77.21(11) . 2_666 ?
O11 Ho2 O10 82.95(13) 2_675 . ?
O2 Ho2 O10 80.70(13) . . ?
O7 Ho2 O10 139.00(12) 2_666 . ?
O11 Ho2 O2W 71.99(12) 2_675 . ?
O2 Ho2 O2W 141.10(12) . . ?
O7 Ho2 O2W 66.92(13) 2_666 . ?
O10 Ho2 O2W 117.26(16) . . ?
O11 Ho2 O9 103.85(13) 2_675 . ?
O2 Ho2 O9 88.29(13) . . ?
O7 Ho2 O9 93.09(12) 2_666 . ?
O10 Ho2 O9 51.93(11) . . ?
O2W Ho2 O9 79.41(17) . . ?
O11 Ho2 N3 80.41(12) 2_675 . ?
O2 Ho2 N3 92.34(12) . . ?
O7 Ho2 N3 78.23(13) 2_666 . ?
O10 Ho2 N3 137.09(12) . . ?
O2W Ho2 N3 94.54(17) . . ?
O9 Ho2 N3 170.91(12) . . ?
O11 Ho2 N4 78.81(12) 2_675 . ?
O2 Ho2 N4 69.15(12) . . ?
O7 Ho2 N4 126.56(12) 2_666 . ?
O10 Ho2 N4 74.65(12) . . ?
O2W Ho2 N4 146.14(14) . . ?
O9 Ho2 N4 124.98(12) . . ?
N3 Ho2 N4 63.46(13) . . ?
C1 O1 Ho1 125.0(3) . . ?
C1 O2 Ho2 156.2(3) . . ?
C8 O3 Ho1 139.7(3) . . ?
C8 O3 Ho1 86.7(2) . 2_666 ?
Ho1 O3 Ho1 117.57(11) . 2_666 ?
C8 O4 Ho1 100.0(3) . 2_666 ?
C9 O5 Ho1 145.8(3) . . ?
C16 O7 Ho2 156.0(3) . 2_666 ?
C16 O8 Ho1 152.5(3) . 2_666 ?
C17 O9 Ho2 92.3(3) . . ?
C17 O10 Ho2 95.6(3) . . ?
C24 O11 Ho2 167.5(3) . 2_675 ?
C26 N1 C25 117.2(4) . . ?
C26 N1 Ho1 122.3(3) . . ?
C25 N1 Ho1 120.1(3) . . ?
C35 N2 C36 117.7(4) . . ?
C35 N2 Ho1 122.0(3) . . ?
C36 N2 Ho1 119.5(3) . . ?
C38 N3 C37 118.3(5) . . ?
C38 N3 Ho2 120.9(4) . . ?
C37 N3 Ho2 120.8(3) . . ?
C47 N4 C48 117.8(4) . . ?
C47 N4 Ho2 122.7(3) . . ?
C48 N4 Ho2 119.3(3) . . ?
O2 C1 O1 127.1(4) . . ?
O2 C1 C2 117.0(4) . . ?
O1 C1 C2 115.9(4) . . ?
C3 C2 C7 119.7(4) . . ?
C3 C2 C1 118.1(4) . . ?
C7 C2 C1 122.1(4) . . ?
F1 C3 C4 119.2(4) . . ?
F1 C3 C2 119.9(4) . . ?
C4 C3 C2 120.8(4) . . ?
F2 C4 C5 119.7(4) . . ?
F2 C4 C3 120.0(4) . . ?
C5 C4 C3 120.3(4) . . ?
F3 C5 C4 120.8(4) . . ?
F3 C5 C6 120.1(4) . . ?
C4 C5 C6 119.1(4) . . ?
F4 C6 C7 122.4(4) . . ?
F4 C6 C5 115.5(4) . . ?
C7 C6 C5 122.1(4) . . ?
C6 C7 C2 118.0(4) . . ?
C6 C7 C8 121.7(4) . . ?
C2 C7 C8 120.4(4) . . ?
O4 C8 O3 122.4(4) . . ?
O4 C8 C7 117.4(4) . . ?
O3 C8 C7 120.2(4) . . ?
O4 C8 Ho1 55.2(2) . 2_666 ?
O3 C8 Ho1 67.8(2) . 2_666 ?
C7 C8 Ho1 168.3(3) . 2_666 ?
O6 C9 O5 127.0(4) . . ?
O6 C9 C10 118.4(4) . . ?
O5 C9 C10 114.6(4) . . ?
C11 C10 C15 119.0(4) . . ?
C11 C10 C9 120.6(4) . . ?
C15 C10 C9 120.4(4) . . ?
F5 C11 C12 118.4(4) . . ?
F5 C11 C10 119.7(4) . . ?
C12 C11 C10 121.9(4) . . ?
F6 C12 C11 120.3(5) . . ?
F6 C12 C13 120.0(5) . . ?
C11 C12 C13 119.6(4) . . ?
F7 C13 C12 120.1(4) . . ?
F7 C13 C14 121.1(5) . . ?
C12 C13 C14 118.8(4) . . ?
F8 C14 C15 120.9(4) . . ?
F8 C14 C13 116.8(4) . . ?
C15 C14 C13 122.3(4) . . ?
C14 C15 C10 118.3(4) . . ?
C14 C15 C16 122.4(4) . . ?
C10 C15 C16 119.3(4) . . ?
O7 C16 O8 127.8(4) . . ?
O7 C16 C15 116.0(4) . . ?
O8 C16 C15 116.2(4) . . ?
O10 C17 O9 120.2(4) . . ?
O10 C17 C18 118.2(4) . . ?
O9 C17 C18 121.6(4) . . ?
C19 C18 C23 117.6(4) . . ?
C19 C18 C17 122.2(4) . . ?
C23 C18 C17 120.2(4) . . ?
F12 C19 C20 116.5(4) . . ?
F12 C19 C18 121.7(4) . . ?
C20 C19 C18 121.8(5) . . ?
F11 C20 C19 119.7(5) . . ?
F11 C20 C21 119.7(5) . . ?
C19 C20 C21 120.5(5) . . ?
F10 C21 C22 121.1(5) . . ?
F10 C21 C20 120.0(5) . . ?
C22 C21 C20 118.8(5) . . ?
F9 C22 C21 117.8(4) . . ?
F9 C22 C23 119.7(4) . . ?
C21 C22 C23 122.5(5) . . ?
C22 C23 C18 118.8(4) . . ?
C22 C23 C24 115.7(4) . . ?
C18 C23 C24 125.5(4) . . ?
O12 C24 O11 126.2(5) . . ?
O12 C24 C23 118.0(4) . . ?
O11 C24 C23 115.6(4) . . ?
N1 C25 C29 122.6(4) . . ?
N1 C25 C36 118.2(4) . . ?
C29 C25 C36 119.2(4) . . ?
N1 C26 C27 124.5(5) . . ?
C28 C27 C26 118.6(5) . . ?
C27 C28 C29 119.2(5) . . ?
C28 C29 C25 117.8(5) . . ?
C28 C29 C30 123.1(5) . . ?
C25 C29 C30 119.1(5) . . ?
C31 C30 C29 121.6(5) . . ?
C30 C31 C32 121.4(5) . . ?
C33 C32 C36 117.1(5) . . ?
C33 C32 C31 123.6(5) . . ?
C36 C32 C31 119.3(5) . . ?
C34 C33 C32 119.9(4) . . ?
C33 C34 C35 119.0(5) . . ?
N2 C35 C34 123.4(5) . . ?
N2 C36 C32 122.9(4) . . ?
N2 C36 C25 117.8(4) . . ?
C32 C36 C25 119.3(4) . . ?
N3 C37 C41 122.3(5) . . ?
N3 C37 C48 118.4(4) . . ?
C41 C37 C48 119.3(5) . . ?
N3 C38 C39 122.6(6) . . ?
C40 C39 C38 119.5(6) . . ?
C39 C40 C41 119.9(5) . . ?
C40 C41 C37 117.4(6) . . ?
C40 C41 C42 123.8(6) . . ?
C37 C41 C42 118.8(6) . . ?
C43 C42 C41 122.0(6) . . ?
C42 C43 C44 122.1(6) . . ?
C45 C44 C48 117.7(5) . . ?
C45 C44 C43 124.5(6) . . ?
C48 C44 C43 117.8(6) . . ?
C46 C45 C44 119.7(6) . . ?
C45 C46 C47 119.4(6) . . ?
N4 C47 C46 123.1(5) . . ?
N4 C48 C44 122.3(5) . . ?
N4 C48 C37 117.8(4) . . ?
C44 C48 C37 119.9(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W2 F12 0.831(10) 2.38(5) 2.903(5) 121(4) 2_666
O1W H1W2 O9 0.831(10) 1.96(2) 2.753(5) 161(4) 2_666
O2W H2W1 O6 0.836(10) 2.140(16) 2.971(5) 173(8) 2_666
O2W H2W2 O3W 0.840(10) 1.89(4) 2.643(6) 148(8) .
O3W H3W1 O6 0.836(10) 2.27(7) 3.015(6) 148(11) 1_554
O3W H3W2 O12 0.836(10) 2.01(4) 2.801(7) 157(10) 2_675

_refine_diff_density_max         0.719
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.121

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_yb
_audit_block_doi                 10.5517/ccdc.csd.cc21mtxf
_database_code_depnum_ccdc_archive 'CCDC 1895895'
loop_
_audit_author_name
_audit_author_address
'Xun Feng'
; Luoyang Normal University
China
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2017-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H31 F20 N6 O21 Yb3'
_chemical_formula_sum            'C75 H31 F20 N6 O21 Yb3'
_chemical_formula_weight         2251.18
_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'
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'
F F 0.0171 0.0103 '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                   14.8821(4)
_cell_length_b                   15.1295(4)
_cell_length_c                   17.7317(5)
_cell_angle_alpha                94.076(2)
_cell_angle_beta                 106.643(2)
_cell_angle_gamma                106.280(2)
_cell_volume                     3621.74(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5490
_cell_measurement_theta_min      3.6840
_shelx_estimated_absorpt_T_max   0.382
_shelx_estimated_absorpt_T_min   0.199
_exptl_absorpt_coefficient_mu    3.977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2162
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28964
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         3.280
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  30.00   1.00    3.26    --   13.55 -57.00   0.00   73
  2  ω    -11.00  24.00   1.00    3.26    --  -12.53 -99.00  30.00   35
  3  ω    -20.00  48.00   1.00    3.26    --   13.55 -99.00 -30.00   68
  4  ω    -56.00  29.00   1.00    3.26    --   13.55 -38.00  60.00   85
  5  ω     23.00  80.00   1.00    3.26    --   13.55  57.00-150.00   57
  6  ω     -3.00  35.00   1.00    3.26    --   13.55  53.00-158.00   38
  7  ω     45.00  81.00   1.00    3.26    --   13.55 178.00   0.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0367930000
_diffrn_orient_matrix_UB_12      0.0032314000
_diffrn_orient_matrix_UB_13      0.0171386000
_diffrn_orient_matrix_UB_21      -0.0306530000
_diffrn_orient_matrix_UB_22      -0.0448537000
_diffrn_orient_matrix_UB_23      -0.0213542000
_diffrn_orient_matrix_UB_31      0.0212560000
_diffrn_orient_matrix_UB_32      -0.0207123000
_diffrn_orient_matrix_UB_33      0.0322646000
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11447
_reflns_number_total             13150
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_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         1.301
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         13150
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.036
_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)+(0.0298P)²+3.6084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB = O2W-H2WA = O2W-H2WB = O3W-H3WA = O3W-H3WB
 0.84 with sigma of 0.01
 H1WA-H1WB = H2WA-H2WB = H3WA-H3WB
 1.37 with sigma of 0.01
 C1-O1 \\sim C1'-O2
 with sigma of 0.01
 C1-O2 \\sim C1'-O1
 with sigma of 0.01
 C1-C2 \\sim C1'-C2'
 with sigma of 0.01
 Yb1-H1WA \\sim Yb1-H1WB
 with sigma of 0.01
 Yb2-H2WA \\sim Yb2-H2WB
 with sigma of 0.01
 Yb2-H3WA \\sim Yb2-H3WB
 with sigma of 0.01
3. Rigid bond restraints
 F1, F2, F3, F4, C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) = Uanis(F1')
Uanis(F2) = Uanis(F2')
Uanis(F3) = Uanis(F3')
Uanis(F4) = Uanis(F4')
Uanis(C1) = Uanis(C1')
Uanis(C2) = Uanis(C2')
Uanis(C3) = Uanis(C3')
Uanis(C4) = Uanis(C4')
Uanis(C5) = Uanis(C5')
Uanis(C6) = Uanis(C6')
Uanis(C7) = Uanis(C7')
5. Others
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5) C1(0.5) C2(0.5) C3(0.5) C4(0.5)
 C5(0.5) C6(0.5) C7(0.5) H7(0.5) F1'(0.5) F2'(0.5) F3'(0.5) F4'(0.5) C1'(0.5)
 C2'(0.5) C3'(0.5) C4'(0.5) C5'(0.5) C6'(0.5) C7'(0.5) H7'(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C7'(H7'), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C48(H48),
 C49(H49), C50(H50), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C60(H60),
  C61(H61), C62(H62), C65(H65), C66(H66), C67(H67), C69(H69), C70(H70),
 C72(H72), C73(H73), C74(H74)
6.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C2'(C3',C4',C5',C6',C7')
;
_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
Yb1 Yb 0.49311(2) 0.21108(2) 0.58989(2) 0.02479(6) Uani 1 1 d D . . . .
Yb2 Yb 0.85156(2) 0.18780(2) 0.79040(2) 0.02465(6) Uani 1 1 d D . . . .
Yb3 Yb 0.87142(2) 0.50547(2) 0.85369(2) 0.02134(6) Uani 1 1 d . . . . .
F1 F 0.4185(9) 0.1312(7) 0.8424(6) 0.105(2) Uani 0.5 1 d . U P A 1
F2 F 0.3939(10) -0.0203(9) 0.9311(8) 0.123(3) Uani 0.5 1 d . U P A 1
F3 F 0.4072(11) -0.1872(9) 0.8806(8) 0.129(4) Uani 0.5 1 d . U P A 1
F4 F 0.4642(8) -0.2101(9) 0.7520(6) 0.100(2) Uani 0.5 1 d . U P A 1
C1 C 0.491(6) 0.111(5) 0.711(4) 0.038(5) Uani 0.5 1 d D U P A 1
C2 C 0.4702(11) 0.0308(7) 0.7563(7) 0.043(2) Uani 0.5 1 d D U P A 1
C3 C 0.4389(11) 0.0457(6) 0.8215(7) 0.056(3) Uani 0.5 1 d G U P A 1
C4 C 0.4171(9) -0.0257(8) 0.8650(6) 0.075(3) Uani 0.5 1 d G U P A 1
C5 C 0.4265(9) -0.1120(7) 0.8433(6) 0.070(3) Uani 0.5 1 d G U P A 1
C6 C 0.4578(8) -0.1268(6) 0.7782(6) 0.070(3) Uani 0.5 1 d G U P A 1
C7 C 0.4797(9) -0.0554(8) 0.7347(5) 0.052(3) Uani 0.5 1 d G U P A 1
H7 H 0.5006 -0.0653 0.6911 0.062 Uiso 0.5 1 calc R . P A 1
F1' F 0.5037(9) -0.0794(7) 0.7054(6) 0.105(2) Uani 0.5 1 d . . P A 2
F2' F 0.4784(10) -0.1862(9) 0.8069(8) 0.123(3) Uani 0.5 1 d . . P A 2
F3' F 0.4197(11) -0.1281(10) 0.9294(8) 0.129(4) Uani 0.5 1 d . . P A 2
F4' F 0.3825(8) 0.0380(9) 0.9376(6) 0.100(2) Uani 0.5 1 d . . P A 2
C1' C 0.495(6) 0.105(5) 0.707(4) 0.038(5) Uani 0.5 1 d D . P A 2
C2' C 0.4728(11) 0.0527(7) 0.7725(6) 0.043(2) Uani 0.5 1 d D . P A 2
C3' C 0.4876(9) -0.0340(7) 0.7671(5) 0.056(3) Uani 0.5 1 d G . P A 2
C4' C 0.4701(9) -0.0916(6) 0.8225(6) 0.075(3) Uani 0.5 1 d G . P A 2
C5' C 0.4378(9) -0.0626(7) 0.8832(6) 0.070(3) Uani 0.5 1 d G . P A 2
C6' C 0.4230(9) 0.0241(8) 0.8886(6) 0.070(3) Uani 0.5 1 d G . P A 2
C7' C 0.4405(11) 0.0817(7) 0.8332(7) 0.052(3) Uani 0.5 1 d G . P A 2
H7' H 0.4307 0.1397 0.8368 0.062 Uiso 0.5 1 calc R . P A 2
F5 F 0.7157(2) 0.2236(3) 0.45661(16) 0.0522(10) Uani 1 1 d . . . . .
F6 F 0.8622(2) 0.2957(3) 0.39960(16) 0.0662(12) Uani 1 1 d . . . . .
F7 F 1.0365(2) 0.4124(3) 0.49653(18) 0.0719(13) Uani 1 1 d . . . . .
F8 F 1.0684(2) 0.4486(3) 0.65556(17) 0.0578(11) Uani 1 1 d . . . . .
F9 F 0.4880(2) 0.4443(3) 0.77618(19) 0.0526(9) Uani 1 1 d . . . . .
F10 F 0.4308(3) 0.4060(4) 0.9047(2) 0.0895(16) Uani 1 1 d . . . . .
F11 F 0.5179(3) 0.3074(4) 1.0070(2) 0.0941(17) Uani 1 1 d . . . . .
F12 F 0.6603(2) 0.2464(3) 0.98121(18) 0.0548(10) Uani 1 1 d . . . . .
F13 F 0.7496(3) -0.0047(3) 0.34182(18) 0.0732(13) Uani 1 1 d . . . . .
F14 F 0.9333(3) 0.0776(3) 0.34097(19) 0.0814(15) Uani 1 1 d . . . . .
F15 F 1.0828(2) 0.1539(3) 0.48044(19) 0.0720(13) Uani 1 1 d . . . . .
F16 F 1.0469(2) 0.1489(3) 0.61868(17) 0.0603(11) Uani 1 1 d . . . . .
F17 F 1.1812(3) 0.7598(3) 0.8109(2) 0.0695(12) Uani 1 1 d . . . . .
F18 F 1.2825(3) 0.6727(4) 0.7445(2) 0.0870(15) Uani 1 1 d . . . . .
F19 F 1.2992(3) 0.5063(3) 0.7824(2) 0.0795(13) Uani 1 1 d . . . . .
F20 F 1.2084(3) 0.4231(3) 0.88223(19) 0.0585(10) Uani 1 1 d . . . . .
O1 O 0.4648(3) 0.1782(3) 0.71163(19) 0.0412(10) Uani 1 1 d D . . . .
O2 O 0.5347(3) 0.0917(3) 0.6594(2) 0.0420(10) Uani 1 1 d D . . . .
O3 O 0.6461(2) 0.2497(3) 0.57763(18) 0.0344(9) Uani 1 1 d . . . . .
O4 O 0.7512(2) 0.2453(2) 0.69343(17) 0.0281(8) Uani 1 1 d . . . . .
O5 O 0.9580(2) 0.3217(2) 0.77266(17) 0.0278(8) Uani 1 1 d . . . . .
O6 O 0.9197(2) 0.4526(2) 0.75308(17) 0.0290(8) Uani 1 1 d . . . . .
O7 O 0.5767(2) 0.3504(3) 0.67322(17) 0.0311(8) Uani 1 1 d . . . . .
O8 O 0.7197(2) 0.4494(2) 0.75085(17) 0.0293(8) Uani 1 1 d . . . . .
O9 O 0.8107(2) 0.3468(2) 0.84920(17) 0.0273(8) Uani 1 1 d . . . . .
O10 O 0.7251(2) 0.2003(2) 0.84219(18) 0.0300(8) Uani 1 1 d . . . . .
O11 O 0.8775(2) 0.1417(3) 0.67548(18) 0.0328(9) Uani 1 1 d . . . . .
O12 O 0.8193(3) -0.0126(3) 0.6477(2) 0.0558(12) Uani 1 1 d . . . . .
O13 O 0.6560(2) -0.1000(3) 0.4512(2) 0.0389(9) Uani 1 1 d . . . . .
O14 O 0.6599(3) 0.0315(3) 0.5192(2) 0.0528(11) Uani 1 1 d . . . . .
O15 O 1.0040(2) 0.4560(2) 0.92550(17) 0.0267(8) Uani 1 1 d . . . . .
O16 O 1.1483(2) 0.5056(3) 1.02329(17) 0.0302(8) Uani 1 1 d . . . . .
O17 O 0.9957(2) 0.6358(3) 0.91184(18) 0.0321(8) Uani 1 1 d . . . . .
O18 O 1.1274(3) 0.7606(3) 0.9595(2) 0.0380(9) Uani 1 1 d . . . . .
O1W O 0.4957(3) 0.1125(3) 0.4823(2) 0.0390(9) Uani 1 1 d D . . . .
H1WA H 0.4460(17) 0.0646(18) 0.466(3) 0.059 Uiso 1 1 d DR . . . .
H1WB H 0.5472(16) 0.097(3) 0.492(2) 0.059 Uiso 1 1 d DR . . . .
O2W O 0.7119(3) 0.0553(3) 0.72571(19) 0.0339(8) Uani 1 1 d D . . . .
H2WA H 0.6587(17) 0.064(2) 0.702(2) 0.051 Uiso 1 1 d DR . . . .
H2WB H 0.7201(18) 0.012(2) 0.699(2) 0.051 Uiso 1 1 d DR . . . .
O3W O 0.9530(3) 0.2576(3) 0.91891(18) 0.0338(9) Uani 1 1 d D . . . .
H3WA H 0.925(3) 0.242(3) 0.9531(16) 0.051 Uiso 1 1 d DR . . . .
H3WB H 0.971(4) 0.3161(8) 0.9241(18) 0.051 Uiso 1 1 d DR . . . .
N1 N 0.3681(3) 0.2889(3) 0.5897(2) 0.0324(10) Uani 1 1 d . . . . .
N2 N 0.4684(3) 0.3066(3) 0.4828(2) 0.0328(11) Uani 1 1 d . . . . .
N3 N 0.7651(3) 0.6042(3) 0.8698(2) 0.0284(10) Uani 1 1 d . . . . .
N4 N 0.8653(3) 0.6246(3) 0.7616(2) 0.0280(10) Uani 1 1 d . . . . .
N5 N 0.8441(4) 0.0627(3) 0.8757(2) 0.0433(13) Uani 1 1 d . . . . .
N6 N 0.9974(4) 0.1296(4) 0.8202(3) 0.0452(13) Uani 1 1 d . . . . .
C8 C 0.7305(3) 0.2604(3) 0.6231(3) 0.0241(11) Uani 1 1 d . . . . .
C9 C 0.8144(3) 0.2968(4) 0.5901(3) 0.0260(11) Uani 1 1 d . . . . .
C10 C 0.8010(4) 0.2786(4) 0.5087(3) 0.0333(13) Uani 1 1 d . . . . .
C11 C 0.8761(4) 0.3159(4) 0.4778(3) 0.0397(15) Uani 1 1 d . . . . .
C12 C 0.9652(4) 0.3729(5) 0.5276(3) 0.0418(15) Uani 1 1 d . . . . .
C13 C 0.9798(3) 0.3910(4) 0.6083(3) 0.0355(14) Uani 1 1 d . . . . .
C14 C 0.9073(3) 0.3532(4) 0.6403(3) 0.0250(11) Uani 1 1 d . . . . .
C15 C 0.9290(3) 0.3774(4) 0.7301(3) 0.0222(10) Uani 1 1 d . . . . .
C16 C 0.6376(3) 0.3898(4) 0.7395(3) 0.0245(11) Uani 1 1 d . . . . .
C17 C 0.6070(3) 0.3669(4) 0.8126(3) 0.0262(11) Uani 1 1 d . . . . .
C18 C 0.5326(4) 0.3951(4) 0.8263(3) 0.0361(13) Uani 1 1 d . . . . .
C19 C 0.5028(4) 0.3766(5) 0.8909(4) 0.0529(17) Uani 1 1 d . . . . .
C20 C 0.5474(5) 0.3274(5) 0.9434(3) 0.0539(18) Uani 1 1 d . . . . .
C21 C 0.6208(4) 0.2960(4) 0.9298(3) 0.0385(14) Uani 1 1 d . . . . .
C22 C 0.6536(3) 0.3173(4) 0.8662(3) 0.0267(11) Uani 1 1 d . . . . .
C23 C 0.7354(3) 0.2851(4) 0.8525(2) 0.0229(11) Uani 1 1 d . . . . .
C24 C 0.8560(4) 0.0647(4) 0.6335(3) 0.0320(12) Uani 1 1 d . . . . .
C25 C 0.8767(4) 0.0687(4) 0.5541(3) 0.0300(12) Uani 1 1 d . . . . .
C26 C 0.9703(4) 0.1107(4) 0.5513(3) 0.0378(14) Uani 1 1 d . . . . .
C27 C 0.9900(4) 0.1139(4) 0.4810(3) 0.0430(15) Uani 1 1 d . . . . .
C28 C 0.9142(4) 0.0746(5) 0.4102(3) 0.0485(17) Uani 1 1 d . . . . .
C29 C 0.8219(4) 0.0324(5) 0.4123(3) 0.0444(16) Uani 1 1 d . . . . .
C30 C 0.8008(4) 0.0287(4) 0.4833(3) 0.0319(12) Uani 1 1 d . . . . .
C31 C 0.6960(4) -0.0163(4) 0.4851(3) 0.0363(13) Uani 1 1 d . . . . .
C32 C 1.0835(4) 0.6828(4) 0.9197(3) 0.0281(12) Uani 1 1 d . . . . .
C33 C 1.1394(4) 0.6349(4) 0.8807(3) 0.0301(12) Uani 1 1 d . . . . .
C34 C 1.1862(4) 0.6763(4) 0.8290(3) 0.0421(15) Uani 1 1 d . . . . .
C35 C 1.2391(4) 0.6337(6) 0.7961(3) 0.0532(18) Uani 1 1 d . . . . .
C36 C 1.2476(4) 0.5487(5) 0.8150(3) 0.0513(18) Uani 1 1 d . . . . .
C37 C 1.2001(4) 0.5064(4) 0.8652(3) 0.0366(13) Uani 1 1 d . . . . .
C38 C 1.1454(3) 0.5475(4) 0.8978(3) 0.0278(12) Uani 1 1 d . . . . .
C39 C 1.0941(4) 0.4991(3) 0.9535(3) 0.0246(11) Uani 1 1 d . . . . .
C40 C 0.3551(4) 0.3520(4) 0.5387(3) 0.0316(12) Uani 1 1 d . . . . .
C41 C 0.3178(4) 0.2801(4) 0.6404(3) 0.0419(14) Uani 1 1 d . . . . .
H41 H 0.3240 0.2366 0.6745 0.050 Uiso 1 1 calc R . . . .
C42 C 0.2560(4) 0.3327(5) 0.6458(4) 0.0520(17) Uani 1 1 d . . . . .
H42 H 0.2226 0.3240 0.6831 0.062 Uiso 1 1 calc R . . . .
C43 C 0.2442(4) 0.3960(5) 0.5974(4) 0.0533(17) Uani 1 1 d . . . . .
H43 H 0.2047 0.4327 0.6020 0.064 Uiso 1 1 calc R . . . .
C44 C 0.2929(4) 0.4057(4) 0.5395(3) 0.0410(14) Uani 1 1 d . . . . .
C45 C 0.2827(5) 0.4684(5) 0.4834(4) 0.0567(18) Uani 1 1 d . . . . .
H45 H 0.2410 0.5042 0.4834 0.068 Uiso 1 1 calc R . . . .
C46 C 0.3326(5) 0.4763(5) 0.4307(4) 0.0551(18) Uani 1 1 d . . . . .
H46 H 0.3252 0.5177 0.3949 0.066 Uiso 1 1 calc R . . . .
C47 C 0.3963(4) 0.4228(4) 0.4286(3) 0.0416(15) Uani 1 1 d . . . . .
C48 C 0.4503(5) 0.4287(5) 0.3743(3) 0.0496(17) Uani 1 1 d . . . . .
H48 H 0.4443 0.4692 0.3374 0.060 Uiso 1 1 calc R . . . .
C49 C 0.5100(5) 0.3765(5) 0.3756(3) 0.0500(17) Uani 1 1 d . . . . .
H49 H 0.5465 0.3814 0.3406 0.060 Uiso 1 1 calc R . . . .
C50 C 0.5167(4) 0.3145(4) 0.4306(3) 0.0442(15) Uani 1 1 d . . . . .
H50 H 0.5570 0.2773 0.4302 0.053 Uiso 1 1 calc R . . . .
C51 C 0.4082(4) 0.3601(4) 0.4822(3) 0.0329(13) Uani 1 1 d . . . . .
C52 C 0.7513(3) 0.6662(4) 0.8183(3) 0.0270(11) Uani 1 1 d . . . . .
C53 C 0.7118(4) 0.5926(4) 0.9194(3) 0.0375(14) Uani 1 1 d . . . . .
H53 H 0.7202 0.5505 0.9545 0.045 Uiso 1 1 calc R . . . .
C54 C 0.6447(4) 0.6393(5) 0.9219(3) 0.0484(16) Uani 1 1 d . . . . .
H54 H 0.6092 0.6283 0.9576 0.058 Uiso 1 1 calc R . . . .
C55 C 0.6314(4) 0.7019(5) 0.8712(3) 0.0488(16) Uani 1 1 d . . . . .
H55 H 0.5861 0.7334 0.8716 0.059 Uiso 1 1 calc R . . . .
C56 C 0.6867(4) 0.7180(4) 0.8184(3) 0.0340(13) Uani 1 1 d . . . . .
C57 C 0.6805(4) 0.7865(4) 0.7669(3) 0.0450(15) Uani 1 1 d . . . . .
H57 H 0.6371 0.8204 0.7663 0.054 Uiso 1 1 calc R . . . .
C58 C 0.7372(4) 0.8017(4) 0.7195(3) 0.0437(15) Uani 1 1 d . . . . .
H58 H 0.7342 0.8479 0.6878 0.052 Uiso 1 1 calc R . . . .
C59 C 0.8022(4) 0.7489(4) 0.7164(3) 0.0324(12) Uani 1 1 d . . . . .
C60 C 0.8621(5) 0.7641(5) 0.6673(3) 0.0486(16) Uani 1 1 d . . . . .
H60 H 0.8618 0.8109 0.6361 0.058 Uiso 1 1 calc R . . . .
C61 C 0.9203(5) 0.7102(5) 0.6658(3) 0.0484(16) Uani 1 1 d . . . . .
H61 H 0.9603 0.7194 0.6334 0.058 Uiso 1 1 calc R . . . .
C62 C 0.9198(4) 0.6402(4) 0.7136(3) 0.0353(13) Uani 1 1 d . . . . .
H62 H 0.9595 0.6029 0.7114 0.042 Uiso 1 1 calc R . . . .
C63 C 0.8083(3) 0.6795(4) 0.7642(3) 0.0267(11) Uani 1 1 d . . . . .
C64 C 0.9111(5) 0.0141(4) 0.8800(3) 0.0523(18) Uani 1 1 d . . . . .
C65 C 0.7740(5) 0.0338(5) 0.9078(3) 0.0532(18) Uani 1 1 d . . . . .
H65 H 0.7289 0.0664 0.9046 0.064 Uiso 1 1 calc R . . . .
C66 C 0.7643(6) -0.0452(5) 0.9475(4) 0.071(2) Uani 1 1 d . . . . .
H66 H 0.7155 -0.0631 0.9714 0.086 Uiso 1 1 calc R . . . .
C67 C 0.8301(7) -0.0945(5) 0.9492(4) 0.083(3) Uani 1 1 d . . . . .
H67 H 0.8246 -0.1471 0.9740 0.099 Uiso 1 1 calc R . . . .
C68 C 0.9036(6) -0.0673(5) 0.9149(4) 0.062(2) Uani 1 1 d . . . . .
C69 C 0.9743(7) -0.1159(5) 0.9152(5) 0.077(3) Uani 1 1 d . . . . .
H69 H 0.9685 -0.1711 0.9363 0.093 Uiso 1 1 calc R . . . .
C70 C 1.0474(8) -0.0832(6) 0.8859(5) 0.085(3) Uani 1 1 d . . . . .
H70 H 1.0914 -0.1165 0.8864 0.103 Uiso 1 1 calc R . . . .
C71 C 1.0608(6) 0.0023(5) 0.8535(4) 0.064(2) Uani 1 1 d . . . . .
C72 C 1.1393(7) 0.0437(8) 0.8277(4) 0.086(3) Uani 1 1 d . . . . .
H72 H 1.1866 0.0143 0.8284 0.103 Uiso 1 1 calc R . . . .
C73 C 1.1482(6) 0.1262(8) 0.8016(4) 0.085(3) Uani 1 1 d . . . . .
H73 H 1.2026 0.1555 0.7865 0.102 Uiso 1 1 calc R . . . .
C74 C 1.0748(5) 0.1658(6) 0.7978(3) 0.061(2) Uani 1 1 d . . . . .
H74 H 1.0803 0.2218 0.7782 0.073 Uiso 1 1 calc R . . . .
C75 C 0.9901(5) 0.0493(5) 0.8498(3) 0.0464(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.375(3) . ?
Yb1 O2 2.382(4) . ?
Yb1 O3 2.265(3) . ?
Yb1 O7 2.283(3) . ?
Yb1 O13 2.256(3) 2_656 ?
Yb1 O1W 2.353(4) . ?
Yb1 N1 2.464(4) . ?
Yb1 N2 2.473(4) . ?
Yb2 O4 2.327(3) . ?
Yb2 O5 2.300(3) . ?
Yb2 O9 2.841(3) . ?
Yb2 O10 2.363(3) . ?
Yb2 O11 2.277(3) . ?
Yb2 O2W 2.372(4) . ?
Yb2 O3W 2.320(3) . ?
Yb2 N5 2.503(5) . ?
Yb2 N6 2.499(5) . ?
Yb2 C15 3.161(5) . ?
Yb3 O6 2.279(3) . ?
Yb3 O8 2.343(3) . ?
Yb3 O9 2.302(3) . ?
Yb3 O15 2.366(3) . ?
Yb3 O16 2.294(3) 2_767 ?
Yb3 O17 2.224(3) . ?
Yb3 N3 2.518(4) . ?
Yb3 N4 2.519(4) . ?
F1 C3 1.457(13) . ?
F2 C4 1.317(14) . ?
F3 C5 1.360(12) . ?
F4 C6 1.349(14) . ?
C1 C2 1.512(19) . ?
C1 O1 1.19(9) . ?
C1 O2 1.33(9) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
F1' C3' 1.365(12) . ?
F2' C4' 1.484(15) . ?
F3' C5' 1.349(12) . ?
F4' C6' 1.229(12) . ?
C1' C2' 1.51(2) . ?
C1' O1 1.31(9) . ?
C1' O2 1.20(9) . ?
C2' C3' 1.3900 . ?
C2' C7' 1.3900 . ?
C3' C4' 1.3900 . ?
C4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C6' C7' 1.3900 . ?
F5 C10 1.336(6) . ?
F6 C11 1.342(5) . ?
F7 C12 1.346(6) . ?
F8 C13 1.350(6) . ?
F9 C18 1.348(6) . ?
F10 C19 1.344(7) . ?
F11 C20 1.346(6) . ?
F12 C21 1.333(6) . ?
F13 C29 1.351(6) . ?
F14 C28 1.338(6) . ?
F15 C27 1.346(6) . ?
F16 C26 1.347(6) . ?
F17 C34 1.342(7) . ?
F18 C35 1.343(6) . ?
F19 C36 1.348(7) . ?
F20 C37 1.347(7) . ?
O3 C8 1.241(5) . ?
O4 C8 1.250(5) . ?
O5 C15 1.254(6) . ?
O6 C15 1.238(6) . ?
O7 C16 1.243(5) . ?
O8 C16 1.249(6) . ?
O9 C23 1.261(5) . ?
O10 C23 1.241(6) . ?
O11 C24 1.242(6) . ?
O12 C24 1.222(6) . ?
O13 Yb1 2.256(3) 2_656 ?
O13 C31 1.258(7) . ?
O14 C31 1.233(7) . ?
O15 C39 1.246(6) . ?
O16 Yb3 2.294(3) 2_767 ?
O16 C39 1.249(5) . ?
O17 C32 1.262(6) . ?
O18 C32 1.224(6) . ?
N1 C40 1.376(6) . ?
N1 C41 1.317(6) . ?
N2 C50 1.318(7) . ?
N2 C51 1.365(7) . ?
N3 C52 1.369(6) . ?
N3 C53 1.334(6) . ?
N4 C62 1.325(6) . ?
N4 C63 1.351(6) . ?
N5 C64 1.385(8) . ?
N5 C65 1.313(8) . ?
N6 C74 1.313(8) . ?
N6 C75 1.347(8) . ?
C8 C9 1.511(6) . ?
C9 C10 1.396(6) . ?
C9 C14 1.400(7) . ?
C10 C11 1.380(7) . ?
C11 C12 1.365(7) . ?
C12 C13 1.379(7) . ?
C13 C14 1.365(6) . ?
C14 C15 1.525(6) . ?
C16 C17 1.525(6) . ?
C17 C18 1.368(7) . ?
C17 C22 1.400(7) . ?
C18 C19 1.363(7) . ?
C19 C20 1.372(8) . ?
C20 C21 1.380(8) . ?
C21 C22 1.376(6) . ?
C22 C23 1.506(7) . ?
C24 C25 1.527(7) . ?
C25 C26 1.377(7) . ?
C25 C30 1.383(6) . ?
C26 C27 1.360(7) . ?
C27 C28 1.382(7) . ?
C28 C29 1.355(7) . ?
C29 C30 1.384(7) . ?
C30 C31 1.527(7) . ?
C32 C33 1.514(7) . ?
C33 C34 1.385(7) . ?
C33 C38 1.399(7) . ?
C34 C35 1.368(9) . ?
C35 C36 1.381(10) . ?
C36 C37 1.375(8) . ?
C37 C38 1.373(7) . ?
C38 C39 1.520(6) . ?
C40 C44 1.394(8) . ?
C40 C51 1.435(7) . ?
C41 C42 1.392(8) . ?
C42 C43 1.345(9) . ?
C43 C44 1.411(8) . ?
C44 C45 1.427(8) . ?
C45 C46 1.343(9) . ?
C46 C47 1.415(9) . ?
C47 C48 1.411(8) . ?
C47 C51 1.399(7) . ?
C48 C49 1.342(9) . ?
C49 C50 1.403(8) . ?
C52 C56 1.401(7) . ?
C52 C63 1.442(6) . ?
C53 C54 1.384(8) . ?
C54 C55 1.367(8) . ?
C55 C56 1.406(7) . ?
C56 C57 1.434(7) . ?
C57 C58 1.340(8) . ?
C58 C59 1.426(8) . ?
C59 C60 1.401(8) . ?
C59 C63 1.402(7) . ?
C60 C61 1.349(9) . ?
C61 C62 1.403(7) . ?
C64 C68 1.409(9) . ?
C64 C75 1.415(9) . ?
C65 C66 1.424(9) . ?
C66 C67 1.382(12) . ?
C67 C68 1.379(11) . ?
C68 C69 1.441(11) . ?
C69 C70 1.326(11) . ?
C70 C71 1.438(11) . ?
C71 C72 1.378(11) . ?
C71 C75 1.416(9) . ?
C72 C73 1.347(12) . ?
C73 C74 1.374(9) . ?

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 Yb1 O2 54.84(14) . . ?
O1 Yb1 N1 79.76(14) . . ?
O1 Yb1 N2 145.37(15) . . ?
O2 Yb1 N1 131.33(13) . . ?
O2 Yb1 N2 159.56(14) . . ?
O3 Yb1 O1 122.18(12) . . ?
O3 Yb1 O2 86.88(13) . . ?
O3 Yb1 O7 75.66(13) . . ?
O3 Yb1 O1W 69.34(12) . . ?
O3 Yb1 N1 137.11(14) . . ?
O3 Yb1 N2 81.02(13) . . ?
O7 Yb1 O1 77.46(12) . . ?
O7 Yb1 O2 107.65(12) . . ?
O7 Yb1 O1W 143.40(12) . . ?
O7 Yb1 N1 74.36(13) . . ?
O7 Yb1 N2 85.31(13) . . ?
O13 Yb1 O1 76.99(12) 2_656 . ?
O13 Yb1 O2 80.37(13) 2_656 . ?
O13 Yb1 O3 143.34(13) 2_656 . ?
O13 Yb1 O7 140.98(13) 2_656 . ?
O13 Yb1 O1W 74.79(13) 2_656 . ?
O13 Yb1 N1 72.45(14) 2_656 . ?
O13 Yb1 N2 99.69(13) 2_656 . ?
O1W Yb1 O1 130.88(14) . . ?
O1W Yb1 O2 81.22(14) . . ?
O1W Yb1 N1 126.75(13) . . ?
O1W Yb1 N2 79.11(14) . . ?
N1 Yb1 N2 66.66(14) . . ?
O4 Yb2 O9 65.51(10) . . ?
O4 Yb2 O10 75.60(11) . . ?
O4 Yb2 O2W 76.26(12) . . ?
O4 Yb2 N5 141.83(14) . . ?
O4 Yb2 N6 143.27(13) . . ?
O4 Yb2 C15 56.50(11) . . ?
O5 Yb2 O4 75.80(11) . . ?
O5 Yb2 O9 69.97(10) . . ?
O5 Yb2 O10 118.75(12) . . ?
O5 Yb2 O2W 145.00(11) . . ?
O5 Yb2 O3W 76.04(12) . . ?
O5 Yb2 N5 142.03(13) . . ?
O5 Yb2 N6 84.95(15) . . ?
O5 Yb2 C15 19.47(11) . . ?
O9 Yb2 C15 61.85(10) . . ?
O10 Yb2 O9 48.96(11) . . ?
O10 Yb2 O2W 73.37(12) . . ?
O10 Yb2 N5 78.36(15) . . ?
O10 Yb2 N6 140.85(13) . . ?
O10 Yb2 C15 107.21(12) . . ?
O11 Yb2 O4 75.89(12) . . ?
O11 Yb2 O5 77.15(12) . . ?
O11 Yb2 O9 133.91(11) . . ?
O11 Yb2 O10 142.06(12) . . ?
O11 Yb2 O2W 75.94(12) . . ?
O11 Yb2 O3W 134.78(12) . . ?
O11 Yb2 N5 111.08(15) . . ?
O11 Yb2 N6 69.42(13) . . ?
O11 Yb2 C15 76.42(13) . . ?
O2W Yb2 O9 115.79(11) . . ?
O2W Yb2 N5 69.81(13) . . ?
O2W Yb2 N6 105.81(16) . . ?
O2W Yb2 C15 129.59(12) . . ?
O3W Yb2 O4 130.04(13) . . ?
O3W Yb2 O9 66.39(11) . . ?
O3W Yb2 O10 83.09(12) . . ?
O3W Yb2 O2W 138.85(12) . . ?
O3W Yb2 N5 72.72(13) . . ?
O3W Yb2 N6 72.53(14) . . ?
O3W Yb2 C15 89.18(12) . . ?
N5 Yb2 O9 114.76(14) . . ?
N5 Yb2 C15 160.51(13) . . ?
N6 Yb2 O9 135.68(13) . . ?
N6 Yb2 N5 65.52(17) . . ?
N6 Yb2 C15 102.67(15) . . ?
O6 Yb3 O8 79.39(12) . . ?
O6 Yb3 O9 79.67(12) . . ?
O6 Yb3 O15 78.63(11) . . ?
O6 Yb3 O16 149.32(12) . 2_767 ?
O6 Yb3 N3 136.46(11) . . ?
O6 Yb3 N4 75.41(13) . . ?
O8 Yb3 O15 141.05(12) . . ?
O8 Yb3 N3 70.99(13) . . ?
O8 Yb3 N4 72.22(12) . . ?
O9 Yb3 O8 72.21(11) . . ?
O9 Yb3 O15 72.49(11) . . ?
O9 Yb3 N3 118.57(12) . . ?
O9 Yb3 N4 139.53(12) . . ?
O15 Yb3 N3 142.70(11) . . ?
O15 Yb3 N4 131.08(12) . . ?
O16 Yb3 O8 111.62(11) 2_767 . ?
O16 Yb3 O9 77.07(12) 2_767 . ?
O16 Yb3 O15 75.49(11) 2_767 . ?
O16 Yb3 N3 73.20(12) 2_767 . ?
O16 Yb3 N4 134.78(13) 2_767 . ?
O17 Yb3 O6 101.70(12) . . ?
O17 Yb3 O8 141.74(12) . . ?
O17 Yb3 O9 146.01(12) . . ?
O17 Yb3 O15 74.53(12) . . ?
O17 Yb3 O16 87.05(12) . 2_767 ?
O17 Yb3 N3 84.06(13) . . ?
O17 Yb3 N4 71.19(12) . . ?
N3 Yb3 N4 65.68(13) . . ?
O1 C1 C2 128(6) . . ?
O2 C1 C2 110(6) . . ?
O2 C1 O1 121.3(8) . . ?
C3 C2 C1 117(4) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 123(4) . . ?
C2 C3 F1 122.5(8) . . ?
C2 C3 C4 120.0 . . ?
C4 C3 F1 117.3(8) . . ?
F2 C4 C3 127.0(9) . . ?
F2 C4 C5 112.8(9) . . ?
C5 C4 C3 120.0 . . ?
F3 C5 C4 125.7(10) . . ?
F3 C5 C6 114.3(10) . . ?
C6 C5 C4 120.0 . . ?
F4 C6 C5 122.8(8) . . ?
F4 C6 C7 117.2(8) . . ?
C5 C6 C7 120.0 . . ?
C6 C7 C2 120.0 . . ?
O1 C1' C2' 106(6) . . ?
O1 C1' O2 121.5(9) . . ?
O2 C1' C2' 132(6) . . ?
C3' C2' C1' 112(4) . . ?
C3' C2' C7' 120.0 . . ?
C7' C2' C1' 128(4) . . ?
F1' C3' C2' 127.6(8) . . ?
F1' C3' C4' 111.6(8) . . ?
C2' C3' C4' 120.0 . . ?
C3' C4' F2' 115.8(8) . . ?
C3' C4' C5' 120.0 . . ?
C5' C4' F2' 123.9(8) . . ?
F3' C5' C4' 112.7(10) . . ?
F3' C5' C6' 127.2(10) . . ?
C6' C5' C4' 120.0 . . ?
F4' C6' C5' 114.7(9) . . ?
F4' C6' C7' 124.6(9) . . ?
C5' C6' C7' 120.0 . . ?
C6' C7' C2' 120.0 . . ?
C1 O1 Yb1 93(3) . . ?
C1' O1 Yb1 90(2) . . ?
C1 O2 Yb1 90(2) . . ?
C1' O2 Yb1 93(3) . . ?
C8 O3 Yb1 135.1(3) . . ?
C8 O4 Yb2 145.3(3) . . ?
C15 O5 Yb2 122.9(3) . . ?
C15 O6 Yb3 134.7(3) . . ?
C16 O7 Yb1 145.4(3) . . ?
C16 O8 Yb3 136.8(3) . . ?
Yb3 O9 Yb2 135.47(13) . . ?
C23 O9 Yb2 81.9(3) . . ?
C23 O9 Yb3 140.9(3) . . ?
C23 O10 Yb2 105.1(3) . . ?
C24 O11 Yb2 133.8(3) . . ?
C31 O13 Yb1 140.1(4) . 2_656 ?
C39 O15 Yb3 130.3(3) . . ?
C39 O16 Yb3 136.9(3) . 2_767 ?
C32 O17 Yb3 146.5(3) . . ?
C40 N1 Yb1 119.0(3) . . ?
C41 N1 Yb1 124.0(4) . . ?
C41 N1 C40 116.8(5) . . ?
C50 N2 Yb1 123.3(4) . . ?
C50 N2 C51 118.3(5) . . ?
C51 N2 Yb1 118.1(3) . . ?
C52 N3 Yb3 118.5(3) . . ?
C53 N3 Yb3 123.9(3) . . ?
C53 N3 C52 117.1(5) . . ?
C62 N4 Yb3 123.3(4) . . ?
C62 N4 C63 117.6(4) . . ?
C63 N4 Yb3 119.0(3) . . ?
C64 N5 Yb2 116.8(4) . . ?
C65 N5 Yb2 123.9(4) . . ?
C65 N5 C64 118.8(5) . . ?
C74 N6 Yb2 123.0(4) . . ?
C74 N6 C75 118.0(6) . . ?
C75 N6 Yb2 118.2(4) . . ?
O3 C8 O4 125.4(4) . . ?
O3 C8 C9 116.4(4) . . ?
O4 C8 C9 118.2(4) . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 C14 117.9(4) . . ?
C14 C9 C8 120.6(4) . . ?
F5 C10 C9 122.0(4) . . ?
F5 C10 C11 116.5(4) . . ?
C11 C10 C9 121.5(5) . . ?
F6 C11 C10 120.4(5) . . ?
F6 C11 C12 120.0(5) . . ?
C12 C11 C10 119.6(4) . . ?
F7 C12 C11 119.2(4) . . ?
F7 C12 C13 121.3(5) . . ?
C11 C12 C13 119.5(5) . . ?
F8 C13 C12 117.9(4) . . ?
F8 C13 C14 120.2(4) . . ?
C14 C13 C12 121.9(5) . . ?
C9 C14 C15 121.8(4) . . ?
C13 C14 C9 119.5(4) . . ?
C13 C14 C15 118.6(4) . . ?
O5 C15 Yb2 37.7(2) . . ?
O5 C15 C14 117.2(4) . . ?
O6 C15 Yb2 124.8(3) . . ?
O6 C15 O5 127.1(4) . . ?
O6 C15 C14 115.7(4) . . ?
C14 C15 Yb2 106.6(3) . . ?
O7 C16 O8 125.5(4) . . ?
O7 C16 C17 117.0(4) . . ?
O8 C16 C17 117.5(4) . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 C22 119.3(4) . . ?
C22 C17 C16 121.2(4) . . ?
F9 C18 C17 120.2(4) . . ?
F9 C18 C19 118.1(5) . . ?
C19 C18 C17 121.7(5) . . ?
F10 C19 C18 121.4(6) . . ?
F10 C19 C20 119.2(5) . . ?
C18 C19 C20 119.4(5) . . ?
F11 C20 C19 120.2(5) . . ?
F11 C20 C21 119.8(5) . . ?
C19 C20 C21 119.9(5) . . ?
F12 C21 C20 117.9(4) . . ?
F12 C21 C22 121.3(5) . . ?
C22 C21 C20 120.8(5) . . ?
C17 C22 C23 120.4(4) . . ?
C21 C22 C17 118.7(5) . . ?
C21 C22 C23 120.9(4) . . ?
O9 C23 C22 117.3(5) . . ?
O10 C23 O9 123.0(5) . . ?
O10 C23 C22 119.7(4) . . ?
O11 C24 C25 115.2(5) . . ?
O12 C24 O11 127.9(5) . . ?
O12 C24 C25 116.9(5) . . ?
C26 C25 C24 121.2(4) . . ?
C26 C25 C30 118.8(4) . . ?
C30 C25 C24 120.0(4) . . ?
F16 C26 C25 121.0(4) . . ?
F16 C26 C27 117.1(5) . . ?
C27 C26 C25 121.9(5) . . ?
F15 C27 C26 120.4(5) . . ?
F15 C27 C28 120.2(4) . . ?
C26 C27 C28 119.4(5) . . ?
F14 C28 C27 119.6(5) . . ?
F14 C28 C29 121.2(5) . . ?
C29 C28 C27 119.2(5) . . ?
F13 C29 C28 117.5(5) . . ?
F13 C29 C30 120.5(5) . . ?
C28 C29 C30 121.9(5) . . ?
C25 C30 C29 118.7(5) . . ?
C25 C30 C31 119.6(4) . . ?
C29 C30 C31 121.7(4) . . ?
O13 C31 C30 115.1(5) . . ?
O14 C31 O13 126.9(5) . . ?
O14 C31 C30 117.9(5) . . ?
O17 C32 C33 116.2(5) . . ?
O18 C32 O17 125.2(5) . . ?
O18 C32 C33 118.5(5) . . ?
C34 C33 C32 121.5(5) . . ?
C34 C33 C38 119.0(5) . . ?
C38 C33 C32 119.5(4) . . ?
F17 C34 C33 120.4(6) . . ?
F17 C34 C35 118.7(5) . . ?
C35 C34 C33 120.9(6) . . ?
F18 C35 C34 121.0(7) . . ?
F18 C35 C36 119.0(6) . . ?
C34 C35 C36 120.0(5) . . ?
F19 C36 C35 120.2(6) . . ?
F19 C36 C37 120.3(7) . . ?
C37 C36 C35 119.5(6) . . ?
F20 C37 C36 118.5(5) . . ?
F20 C37 C38 120.3(5) . . ?
C38 C37 C36 121.3(6) . . ?
C33 C38 C39 120.7(5) . . ?
C37 C38 C33 119.3(5) . . ?
C37 C38 C39 120.0(5) . . ?
O15 C39 O16 126.5(4) . . ?
O15 C39 C38 117.9(4) . . ?
O16 C39 C38 115.6(4) . . ?
N1 C40 C44 123.1(5) . . ?
N1 C40 C51 116.8(5) . . ?
C44 C40 C51 120.1(5) . . ?
N1 C41 C42 123.4(5) . . ?
C43 C42 C41 120.4(6) . . ?
C42 C43 C44 118.8(6) . . ?
C40 C44 C43 117.5(5) . . ?
C40 C44 C45 119.3(6) . . ?
C43 C44 C45 123.3(6) . . ?
C46 C45 C44 120.7(6) . . ?
C45 C46 C47 121.4(6) . . ?
C48 C47 C46 123.3(5) . . ?
C51 C47 C46 119.9(6) . . ?
C51 C47 C48 116.8(6) . . ?
C49 C48 C47 120.5(5) . . ?
C48 C49 C50 119.1(6) . . ?
N2 C50 C49 122.8(6) . . ?
N2 C51 C40 118.8(4) . . ?
N2 C51 C47 122.5(5) . . ?
C47 C51 C40 118.7(5) . . ?
N3 C52 C56 122.4(4) . . ?
N3 C52 C63 117.8(5) . . ?
C56 C52 C63 119.7(5) . . ?
N3 C53 C54 124.0(5) . . ?
C55 C54 C53 119.1(5) . . ?
C54 C55 C56 119.4(5) . . ?
C52 C56 C55 117.9(5) . . ?
C52 C56 C57 119.8(5) . . ?
C55 C56 C57 122.3(5) . . ?
C58 C57 C56 120.2(5) . . ?
C57 C58 C59 121.7(5) . . ?
C60 C59 C58 122.4(5) . . ?
C60 C59 C63 117.7(5) . . ?
C63 C59 C58 119.9(5) . . ?
C61 C60 C59 119.5(5) . . ?
C60 C61 C62 119.3(5) . . ?
N4 C62 C61 123.1(5) . . ?
N4 C63 C52 118.6(4) . . ?
N4 C63 C59 122.8(4) . . ?
C59 C63 C52 118.6(5) . . ?
N5 C64 C68 121.8(7) . . ?
N5 C64 C75 118.3(6) . . ?
C68 C64 C75 119.9(7) . . ?
N5 C65 C66 122.7(7) . . ?
C67 C66 C65 117.7(7) . . ?
C68 C67 C66 121.3(7) . . ?
C64 C68 C69 118.8(8) . . ?
C67 C68 C64 117.6(8) . . ?
C67 C68 C69 123.6(8) . . ?
C70 C69 C68 121.0(8) . . ?
C69 C70 C71 122.0(9) . . ?
C72 C71 C70 124.9(8) . . ?
C72 C71 C75 117.1(7) . . ?
C75 C71 C70 118.0(9) . . ?
C73 C72 C71 120.8(8) . . ?
C72 C73 C74 118.3(9) . . ?
N6 C74 C73 124.1(8) . . ?
N6 C75 C64 118.1(6) . . ?
N6 C75 C71 121.6(7) . . ?
C64 C75 C71 120.3(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 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.803
####################################################################### 
# 
# 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_2017-9-7-nd-l45-phen
_audit_block_doi                 10.5517/ccdc.csd.cc21mts9
_database_code_depnum_ccdc_archive 'CCDC 1895891'
loop_
_audit_author_name
_audit_author_address
'Xun Feng'
; Luoyang Normal University
China
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2017-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H11 F8 N2 Nd O9, C12 H8 N2'
_chemical_formula_sum            'C40 H19 F8 N4 Nd O9'
_chemical_formula_weight         995.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.3060(3)
_cell_length_b                   12.8480(3)
_cell_length_c                   13.3042(3)
_cell_angle_alpha                101.991(2)
_cell_angle_beta                 97.461(2)
_cell_angle_gamma                105.574(2)
_cell_volume                     1785.30(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20688
_cell_measurement_temperature    286.13(10)
_cell_measurement_theta_max      26.5190
_cell_measurement_theta_min      3.9620
_shelx_estimated_absorpt_T_max   0.669
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33292
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      286.13(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  29.00   1.00    1.61    --   -9.62 -99.00 -90.00   49
  2  ω    -77.00   7.00   1.00    1.61    --   -9.62 -57.00-180.00   84
  3  ω    -36.00  58.00   1.00    1.61    --   -9.62  77.00 -30.00   94
  4  ω    -19.00  82.00   1.00    1.61    --   10.64  19.00   0.00  101
  5  ω    -20.00  50.00   1.00    1.61    --   10.64 -99.00 -60.00   70
  6  ω    -20.00  50.00   1.00    1.61    --   10.64 -99.00  60.00   70
  7  ω    -20.00  50.00   1.00    1.61    --   10.64 -99.00-180.00   70
  8  ω     -6.00  78.00   1.00    1.61    --   10.64  57.00 120.00   84
  9  ω     -6.00  78.00   1.00    1.61    --   10.64  57.00  60.00   84
 10  ω    -20.00  50.00   1.00    1.61    --   10.64 -99.00 120.00   70
 11  ω    -20.00  50.00   1.00    1.61    --   10.64 -99.00   0.00   70
 12  ω    -20.00  50.00   1.00    1.61    --   10.64 -99.00-120.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0197535000
_diffrn_orient_matrix_UB_12      -0.0212998000
_diffrn_orient_matrix_UB_13      0.0421384000
_diffrn_orient_matrix_UB_21      0.0543888000
_diffrn_orient_matrix_UB_22      -0.0033280000
_diffrn_orient_matrix_UB_23      -0.0200524000
_diffrn_orient_matrix_UB_31      0.0326273000
_diffrn_orient_matrix_UB_32      0.0551940000
_diffrn_orient_matrix_UB_33      0.0302127000
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6057
_reflns_number_total             6416
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_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 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_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         0.404
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.065
_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)+(0.0230P)²+0.9060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0572
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
 C26(H26), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37),
  C38(H38)
2.c Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_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
Nd01 Nd 0.41586(2) 0.83292(2) 0.44765(2) 0.01819(6) Uani 1 1 d . . . . .
F1 F 0.17262(16) 1.11834(14) 0.31977(14) 0.0436(5) Uani 1 1 d . . . . .
F2 F -0.04875(16) 0.98759(15) 0.20790(13) 0.0452(5) Uani 1 1 d . . . . .
F3 F -0.17530(16) 0.80460(16) 0.26597(15) 0.0539(5) Uani 1 1 d . . . . .
F4 F -0.06810(16) 0.74659(15) 0.42991(15) 0.0494(5) Uani 1 1 d . . . . .
F5 F 0.45918(16) 0.79782(15) 0.99372(14) 0.0483(5) Uani 1 1 d . . . . .
F6 F 0.70115(17) 0.87044(15) 1.08487(13) 0.0463(5) Uani 1 1 d . . . . .
F7 F 0.86899(16) 1.01062(17) 1.00628(15) 0.0594(6) Uani 1 1 d . . . . .
F8 F 0.79549(15) 1.07250(15) 0.83528(13) 0.0452(5) Uani 1 1 d . . . . .
O1 O 0.23402(16) 0.79852(14) 0.52929(14) 0.0272(4) Uani 1 1 d . . . . .
O2 O 0.14097(19) 0.89168(18) 0.63714(16) 0.0390(5) Uani 1 1 d . . . . .
O3 O 0.37890(15) 1.01098(13) 0.51318(14) 0.0216(4) Uani 1 1 d . . . . .
O4 O 0.34444(17) 1.16997(14) 0.50825(16) 0.0324(5) Uani 1 1 d . . . . .
O5 O 0.49728(17) 0.89059(14) 0.63900(14) 0.0262(4) Uani 1 1 d . . . . .
O6 O 0.57603(18) 1.07696(14) 0.70069(14) 0.0304(5) Uani 1 1 d . . . . .
O7 O 0.3073(2) 0.74586(19) 0.78311(18) 0.0501(6) Uani 1 1 d . . . . .
O8 O 0.32083(19) 0.92465(17) 0.78701(16) 0.0400(5) Uani 1 1 d . . . . .
H8 H 0.2555 0.8980 0.7432 0.060 Uiso 1 1 calc GR . . . .
O9 O 0.22483(17) 0.75321(16) 0.30958(15) 0.0347(5) Uani 1 1 d . . . . .
H9A H 0.2364 0.7236 0.2486 0.052 Uiso 1 1 d R . . . .
H9B H 0.1822 0.6879 0.3154 0.052 Uiso 1 1 d R . . . .
N1 N 0.3680(2) 0.62991(17) 0.46865(17) 0.0245(5) Uani 1 1 d . . . . .
N2 N 0.4642(2) 0.68561(17) 0.30196(17) 0.0252(5) Uani 1 1 d . . . . .
C1 C 0.1115(2) 0.9026(2) 0.4624(2) 0.0229(6) Uani 1 1 d . . . . .
C2 C 0.1742(2) 1.0002(2) 0.4353(2) 0.0217(6) Uani 1 1 d . . . . .
C3 C 0.1157(3) 1.0279(2) 0.3518(2) 0.0269(6) Uani 1 1 d . . . . .
C4 C 0.0004(3) 0.9620(2) 0.2930(2) 0.0302(7) Uani 1 1 d . . . . .
C5 C -0.0614(2) 0.8690(2) 0.3212(2) 0.0325(7) Uani 1 1 d . . . . .
C6 C -0.0060(2) 0.8408(2) 0.4054(2) 0.0295(7) Uani 1 1 d . . . . .
C7 C 0.1677(2) 0.8612(2) 0.5503(2) 0.0248(6) Uani 1 1 d . . . . .
C8 C 0.3062(2) 1.0670(2) 0.4899(2) 0.0226(6) Uani 1 1 d . . . . .
C9 C 0.5860(2) 0.9613(2) 0.81782(19) 0.0225(6) Uani 1 1 d . . . . .
C10 C 0.4991(2) 0.8904(2) 0.8596(2) 0.0242(6) Uani 1 1 d . . . . .
C11 C 0.5403(3) 0.8637(2) 0.9503(2) 0.0287(6) Uani 1 1 d . . . . .
C12 C 0.6637(3) 0.9028(2) 1.0001(2) 0.0311(7) Uani 1 1 d . . . . .
C13 C 0.7479(3) 0.9729(2) 0.9601(2) 0.0342(7) Uani 1 1 d . . . . .
C14 C 0.7077(3) 1.0033(2) 0.8710(2) 0.0289(6) Uani 1 1 d . . . . .
C15 C 0.5486(2) 0.9784(2) 0.7098(2) 0.0226(6) Uani 1 1 d . . . . .
C16 C 0.3642(3) 0.8442(3) 0.8055(2) 0.0306(7) Uani 1 1 d . . . . .
C17 C 0.3222(3) 0.6017(2) 0.5493(2) 0.0326(7) Uani 1 1 d . . . . .
H17 H 0.3100 0.6574 0.6001 0.039 Uiso 1 1 calc R . . . .
C18 C 0.2911(3) 0.4936(2) 0.5623(3) 0.0375(7) Uani 1 1 d . . . . .
H18 H 0.2591 0.4781 0.6203 0.045 Uiso 1 1 calc R . . . .
C19 C 0.3084(3) 0.4109(2) 0.4890(3) 0.0378(8) Uani 1 1 d . . . . .
H19 H 0.2881 0.3382 0.4964 0.045 Uiso 1 1 calc R . . . .
C20 C 0.3568(3) 0.4361(2) 0.4021(2) 0.0300(7) Uani 1 1 d . . . . .
C21 C 0.3803(3) 0.3543(2) 0.3222(3) 0.0436(8) Uani 1 1 d . . . . .
H21 H 0.3617 0.2806 0.3267 0.052 Uiso 1 1 calc R . . . .
C22 C 0.4281(3) 0.3821(2) 0.2421(3) 0.0459(9) Uani 1 1 d . . . . .
H22 H 0.4426 0.3272 0.1919 0.055 Uiso 1 1 calc R . . . .
C23 C 0.4580(3) 0.4939(2) 0.2305(2) 0.0328(7) Uani 1 1 d . . . . .
C24 C 0.5120(3) 0.5269(3) 0.1489(3) 0.0444(8) Uani 1 1 d . . . . .
H24 H 0.5285 0.4747 0.0974 0.053 Uiso 1 1 calc R . . . .
C25 C 0.5403(3) 0.6356(3) 0.1452(2) 0.0447(8) Uani 1 1 d . . . . .
H25 H 0.5768 0.6585 0.0916 0.054 Uiso 1 1 calc R . . . .
C26 C 0.5138(3) 0.7122(3) 0.2228(2) 0.0370(7) Uani 1 1 d . . . . .
H26 H 0.5321 0.7860 0.2186 0.044 Uiso 1 1 calc R . . . .
C27 C 0.4365(2) 0.5771(2) 0.3072(2) 0.0244(6) Uani 1 1 d . . . . .
C28 C 0.3854(2) 0.5475(2) 0.3945(2) 0.0235(6) Uani 1 1 d . . . . .
N3 N 0.0917(2) 0.5316(2) 0.2666(2) 0.0402(6) Uani 1 1 d . . . . .
N4 N 0.1715(2) 0.6047(2) 0.0982(2) 0.0412(7) Uani 1 1 d . . . . .
C29 C 0.0465(3) 0.4943(3) 0.3435(3) 0.0541(9) Uani 1 1 d . . . . .
H29 H 0.0413 0.5461 0.4017 0.065 Uiso 1 1 calc R . . . .
C30 C 0.0060(3) 0.3812(4) 0.3421(3) 0.0614(11) Uani 1 1 d . . . . .
H30 H -0.0279 0.3585 0.3969 0.074 Uiso 1 1 calc R . . . .
C31 C 0.0171(3) 0.3058(3) 0.2600(3) 0.0549(10) Uani 1 1 d . . . . .
H31 H -0.0057 0.2305 0.2592 0.066 Uiso 1 1 calc R . . . .
C32 C 0.0628(3) 0.3404(3) 0.1757(3) 0.0424(8) Uani 1 1 d . . . . .
C33 C 0.0736(4) 0.2639(3) 0.0845(3) 0.0596(10) Uani 1 1 d . . . . .
H33 H 0.0544 0.1883 0.0823 0.071 Uiso 1 1 calc R . . . .
C34 C 0.1107(4) 0.2991(3) 0.0028(3) 0.0604(10) Uani 1 1 d . . . . .
H34 H 0.1153 0.2474 -0.0558 0.073 Uiso 1 1 calc R . . . .
C35 C 0.1435(3) 0.4145(3) 0.0034(3) 0.0442(8) Uani 1 1 d . . . . .
C36 C 0.1767(3) 0.4542(3) -0.0822(3) 0.0565(10) Uani 1 1 d . . . . .
H36 H 0.1785 0.4044 -0.1432 0.068 Uiso 1 1 calc R . . . .
C37 C 0.2063(3) 0.5652(4) -0.0771(3) 0.0591(10) Uani 1 1 d . . . . .
H37 H 0.2285 0.5923 -0.1338 0.071 Uiso 1 1 calc R . . . .
C38 C 0.2024(3) 0.6364(3) 0.0147(3) 0.0505(9) Uani 1 1 d . . . . .
H38 H 0.2231 0.7123 0.0178 0.061 Uiso 1 1 calc R . . . .
C39 C 0.1405(3) 0.4941(2) 0.0934(2) 0.0353(7) Uani 1 1 d . . . . .
C40 C 0.0992(3) 0.4556(2) 0.1815(2) 0.0334(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd01 Nd01 4.0539(3) 2_676 ?
Nd01 O1 2.4276(18) . ?
Nd01 O3 2.5360(16) 2_676 ?
Nd01 O3 2.4388(17) . ?
Nd01 O4 2.7093(19) 2_676 ?
Nd01 O5 2.4736(17) . ?
Nd01 O6 2.4867(18) 2_676 ?
Nd01 O9 2.4674(18) . ?
Nd01 N1 2.600(2) . ?
Nd01 N2 2.635(2) . ?
Nd01 C8 2.988(3) 2_676 ?
F1 C3 1.350(3) . ?
F2 C4 1.337(3) . ?
F3 C5 1.346(3) . ?
F4 C6 1.353(3) . ?
F5 C11 1.348(3) . ?
F6 C12 1.338(3) . ?
F7 C13 1.337(3) . ?
F8 C14 1.351(3) . ?
O1 C7 1.254(3) . ?
O2 C7 1.244(3) . ?
O3 Nd01 2.5359(16) 2_676 ?
O3 C8 1.278(3) . ?
O4 Nd01 2.7093(18) 2_676 ?
O4 C8 1.237(3) . ?
O5 C15 1.250(3) . ?
O6 Nd01 2.4866(18) 2_676 ?
O6 C15 1.255(3) . ?
O7 C16 1.206(3) . ?
O8 H8 0.8200 . ?
O8 C16 1.310(3) . ?
O9 H9A 0.8635 . ?
O9 H9B 0.8732 . ?
N1 C17 1.325(3) . ?
N1 C28 1.364(3) . ?
N2 C26 1.319(4) . ?
N2 C27 1.363(3) . ?
C1 C2 1.408(4) . ?
C1 C6 1.375(4) . ?
C1 C7 1.517(4) . ?
C2 C3 1.378(4) . ?
C2 C8 1.504(4) . ?
C3 C4 1.376(4) . ?
C4 C5 1.365(4) . ?
C5 C6 1.374(4) . ?
C8 Nd01 2.988(3) 2_676 ?
C9 C10 1.406(4) . ?
C9 C14 1.370(4) . ?
C9 C15 1.522(4) . ?
C10 C11 1.380(4) . ?
C10 C16 1.499(4) . ?
C11 C12 1.372(4) . ?
C12 C13 1.368(4) . ?
C13 C14 1.382(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.359(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.401(4) . ?
C20 C21 1.436(4) . ?
C20 C28 1.410(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.326(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.431(4) . ?
C23 C24 1.398(4) . ?
C23 C27 1.411(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.359(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.438(4) . ?
N3 C29 1.322(4) . ?
N3 C40 1.361(4) . ?
N4 C38 1.317(4) . ?
N4 C39 1.355(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.396(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.345(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.398(5) . ?
C32 C33 1.435(5) . ?
C32 C40 1.409(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.336(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.426(5) . ?
C35 C36 1.395(5) . ?
C35 C39 1.415(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.359(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.446(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd01 Nd01 104.34(4) . 2_676 ?
O1 Nd01 O3 71.65(6) . . ?
O1 Nd01 O3 134.32(6) . 2_676 ?
O1 Nd01 O4 136.62(6) . 2_676 ?
O1 Nd01 O5 73.76(6) . . ?
O1 Nd01 O6 121.75(6) . 2_676 ?
O1 Nd01 O9 70.97(6) . . ?
O1 Nd01 N1 73.15(6) . . ?
O1 Nd01 N2 125.53(6) . . ?
O1 Nd01 C8 139.07(7) . 2_676 ?
O3 Nd01 Nd01 36.23(4) . 2_676 ?
O3 Nd01 Nd01 34.64(4) 2_676 2_676 ?
O3 Nd01 O3 70.86(6) . 2_676 ?
O3 Nd01 O4 116.24(5) . 2_676 ?
O3 Nd01 O4 49.27(5) 2_676 2_676 ?
O3 Nd01 O5 73.26(6) . . ?
O3 Nd01 O6 74.95(6) . 2_676 ?
O3 Nd01 O9 95.98(6) . . ?
O3 Nd01 N1 142.68(6) . . ?
O3 Nd01 N1 130.77(6) 2_676 . ?
O3 Nd01 N2 152.47(6) . . ?
O3 Nd01 N2 99.41(6) 2_676 . ?
O3 Nd01 C8 92.92(6) . 2_676 ?
O3 Nd01 C8 25.08(6) 2_676 2_676 ?
O4 Nd01 Nd01 81.83(4) 2_676 2_676 ?
O4 Nd01 C8 24.45(6) 2_676 2_676 ?
O5 Nd01 Nd01 67.99(4) . 2_676 ?
O5 Nd01 O3 71.20(6) . 2_676 ?
O5 Nd01 O4 69.07(6) . 2_676 ?
O5 Nd01 O6 136.87(6) . 2_676 ?
O5 Nd01 N1 85.41(6) . . ?
O5 Nd01 N2 129.25(6) . . ?
O5 Nd01 C8 65.45(6) . 2_676 ?
O6 Nd01 Nd01 69.10(4) 2_676 2_676 ?
O6 Nd01 O3 71.30(6) 2_676 2_676 ?
O6 Nd01 O4 100.80(6) 2_676 2_676 ?
O6 Nd01 N1 136.22(6) 2_676 . ?
O6 Nd01 N2 77.54(6) 2_676 . ?
O6 Nd01 C8 88.05(7) 2_676 2_676 ?
O9 Nd01 Nd01 121.81(5) . 2_676 ?
O9 Nd01 O3 137.94(6) . 2_676 ?
O9 Nd01 O4 141.72(6) . 2_676 ?
O9 Nd01 O5 144.72(6) . . ?
O9 Nd01 O6 66.68(6) . 2_676 ?
O9 Nd01 N1 83.93(7) . . ?
O9 Nd01 N2 73.72(7) . . ?
O9 Nd01 C8 149.77(7) . 2_676 ?
N1 Nd01 Nd01 152.50(5) . 2_676 ?
N1 Nd01 O4 82.24(6) . 2_676 ?
N1 Nd01 N2 62.99(7) . . ?
N1 Nd01 C8 105.80(7) . 2_676 ?
N2 Nd01 Nd01 129.48(5) . 2_676 ?
N2 Nd01 O4 68.19(6) . 2_676 ?
N2 Nd01 C8 85.20(7) . 2_676 ?
C8 Nd01 Nd01 57.59(5) 2_676 2_676 ?
C7 O1 Nd01 127.85(16) . . ?
Nd01 O3 Nd01 109.14(6) . 2_676 ?
C8 O3 Nd01 97.66(14) . 2_676 ?
C8 O3 Nd01 140.32(16) . . ?
C8 O4 Nd01 90.50(15) . 2_676 ?
C15 O5 Nd01 138.83(16) . . ?
C15 O6 Nd01 135.72(17) . 2_676 ?
C16 O8 H8 109.5 . . ?
Nd01 O9 H9A 115.0 . . ?
Nd01 O9 H9B 110.2 . . ?
H9A O9 H9B 91.0 . . ?
C17 N1 Nd01 121.62(17) . . ?
C17 N1 C28 117.6(2) . . ?
C28 N1 Nd01 120.74(17) . . ?
C26 N2 Nd01 122.67(18) . . ?
C26 N2 C27 118.0(2) . . ?
C27 N2 Nd01 119.35(17) . . ?
C2 C1 C7 123.3(2) . . ?
C6 C1 C2 118.4(2) . . ?
C6 C1 C7 118.3(2) . . ?
C1 C2 C8 120.8(2) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C8 120.7(2) . . ?
F1 C3 C2 121.1(2) . . ?
F1 C3 C4 116.5(2) . . ?
C4 C3 C2 122.2(2) . . ?
F2 C4 C3 120.2(3) . . ?
F2 C4 C5 120.5(2) . . ?
C5 C4 C3 119.2(3) . . ?
F3 C5 C4 120.1(3) . . ?
F3 C5 C6 120.3(3) . . ?
C4 C5 C6 119.6(2) . . ?
F4 C6 C1 119.4(2) . . ?
F4 C6 C5 118.3(2) . . ?
C5 C6 C1 122.2(3) . . ?
O1 C7 C1 118.1(2) . . ?
O2 C7 O1 126.0(3) . . ?
O2 C7 C1 115.9(2) . . ?
O3 C8 Nd01 57.27(12) . 2_676 ?
O3 C8 C2 116.2(2) . . ?
O4 C8 Nd01 65.06(14) . 2_676 ?
O4 C8 O3 121.3(2) . . ?
O4 C8 C2 122.4(2) . . ?
C2 C8 Nd01 165.80(17) . 2_676 ?
C10 C9 C15 120.3(2) . . ?
C14 C9 C10 118.1(2) . . ?
C14 C9 C15 121.1(2) . . ?
C9 C10 C16 120.2(2) . . ?
C11 C10 C9 118.9(2) . . ?
C11 C10 C16 120.9(2) . . ?
F5 C11 C10 120.5(2) . . ?
F5 C11 C12 117.4(2) . . ?
C12 C11 C10 122.1(3) . . ?
F6 C12 C11 120.3(3) . . ?
F6 C12 C13 120.8(3) . . ?
C13 C12 C11 118.9(3) . . ?
F7 C13 C12 120.0(3) . . ?
F7 C13 C14 120.2(3) . . ?
C12 C13 C14 119.8(3) . . ?
F8 C14 C9 121.0(2) . . ?
F8 C14 C13 116.9(2) . . ?
C9 C14 C13 122.0(3) . . ?
O5 C15 O6 127.5(2) . . ?
O5 C15 C9 115.0(2) . . ?
O6 C15 C9 117.5(2) . . ?
O7 C16 O8 126.8(3) . . ?
O7 C16 C10 122.8(3) . . ?
O8 C16 C10 110.4(2) . . ?
N1 C17 H17 118.1 . . ?
N1 C17 C18 123.8(3) . . ?
C18 C17 H17 118.1 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 123.1(3) . . ?
C19 C20 C28 117.9(3) . . ?
C28 C20 C21 118.9(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.1(3) . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 123.6(3) . . ?
C24 C23 C27 117.6(3) . . ?
C27 C23 C22 118.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.1(3) . . ?
C26 C25 H25 120.4 . . ?
N2 C26 C25 123.5(3) . . ?
N2 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
N2 C27 C23 122.0(3) . . ?
N2 C27 C28 118.6(2) . . ?
C23 C27 C28 119.4(2) . . ?
N1 C28 C20 122.1(3) . . ?
N1 C28 C27 118.3(2) . . ?
C20 C28 C27 119.7(2) . . ?
C29 N3 C40 118.2(3) . . ?
C38 N4 C39 117.7(3) . . ?
N3 C29 H29 118.2 . . ?
N3 C29 C30 123.5(4) . . ?
C30 C29 H29 118.2 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.7(4) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 122.9(3) . . ?
C31 C32 C40 117.9(3) . . ?
C40 C32 C33 119.2(3) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.3(3) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.3(3) . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 123.2(3) . . ?
C36 C35 C39 117.2(3) . . ?
C39 C35 C34 119.6(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 121.0 . . ?
C36 C37 C38 118.0(3) . . ?
C38 C37 H37 121.0 . . ?
N4 C38 C37 124.7(3) . . ?
N4 C38 H38 117.6 . . ?
C37 C38 H38 117.6 . . ?
N4 C39 C35 121.9(3) . . ?
N4 C39 C40 119.2(3) . . ?
C35 C39 C40 118.9(3) . . ?
N3 C40 C32 121.4(3) . . ?
N3 C40 C39 119.0(3) . . ?
C32 C40 C39 119.5(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8 O2 0.82 1.76 2.535(3) 157.0 .
O9 H9B N3 0.87 1.92 2.738(3) 155.7 .

_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 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.690
####################################################################### 
# 
# 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_exp_81
_audit_block_doi                 10.5517/ccdc.csd.cc21mttb
_database_code_depnum_ccdc_archive 'CCDC 1895892'
loop_
_audit_author_name
_audit_author_address
'Xun Feng'
; Luoyang Normal University
China
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2016-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_formula_moiety         '0.06(C152 Dy6 F32 N12 O44)'
_chemical_formula_sum            'C9.5 Dy0.375 F2 N0.75 O2.75'
_chemical_formula_weight         267.54
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Dy -0.09334 4.42894 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29727983475
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   14.9346(6)
_cell_length_b                   15.1836(6)
_cell_length_c                   17.8339(7)
_cell_angle_alpha                93.954(3)
_cell_angle_beta                 106.671(3)
_cell_angle_gamma                106.149(4)
_cell_volume                     3672.2(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    14614
_cell_measurement_theta_max      27.9450
_cell_measurement_theta_min      3.6690
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.9355
_exptl_crystal_F_000             2032.8868
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42513
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         3.40
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9839
_diffrn_measured_fraction_theta_max 0.8379
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00   3.00   1.00    5.90    --  -13.48 -57.00 -90.00   84
  2  ω    -85.00  11.00   1.00    5.90    --  -13.48 -19.00   0.00   96
  3  ω    -19.00  24.00   1.00    5.90    --  -13.48 -99.00 150.00   43
  4  ω    -62.00  13.00   1.00    5.90    --  -13.48 -77.00  30.00   75
  5  ω    -50.00  37.00   1.00    5.90    --   14.49 -77.00 -90.00   87
  6  ω     -8.00  68.00   1.00    5.90    --   14.49   0.00 -90.00   76
  7  ω     -2.00  80.00   1.00    5.90    --   14.49  57.00 150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0444807000
_diffrn_orient_matrix_UB_12      0.0134987000
_diffrn_orient_matrix_UB_13      0.0322666000
_diffrn_orient_matrix_UB_21      -0.0232026000
_diffrn_orient_matrix_UB_22      -0.0308860000
_diffrn_orient_matrix_UB_23      0.0217952000
_diffrn_orient_matrix_UB_31      0.0143384000
_diffrn_orient_matrix_UB_32      -0.0359519000
_diffrn_orient_matrix_UB_33      -0.0159313000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                11126
_reflns_number_total             15521
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.13
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.5168
_refine_diff_density_min         -3.9414
_refine_diff_density_rms         0.3152
_refine_ls_d_res_high            0.7460
_refine_ls_d_res_low             5.9912
_refine_ls_goodness_of_fit_ref   0.9897
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         15521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      0.9897
_refine_ls_shift/su_max          10.5635
_refine_ls_shift/su_mean         0.2215
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1738
_olex2_refinement_description    block
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Dy01 Dy 0.12848(3) 0.49406(2) 0.146741(18) 0.02371(11) Uani 1.000000 .
Dy02 Dy 0.85149(3) 1.18962(2) 0.790386(18) 0.02719(12) Uani 1.000000 .
Dy03 Dy 0.50733(3) 0.78982(2) 0.410296(19) 0.02743(12) Uani 1.000000 .
O004 O 0.2797(4) 0.8010(3) 0.1583(3) 0.0331(13) Uani 1.000000 .
O005 O -0.1501(4) 0.4929(4) -0.0225(3) 0.0323(12) Uani 1.000000 .
O006 O 0.2494(4) 0.7529(4) 0.3092(3) 0.0318(12) Uani 1.000000 .
O007 O 0.4233(4) 0.6487(4) 0.3256(3) 0.0348(13) Uani 1.000000 .
O008 O 0.1917(4) 0.6575(3) 0.1530(3) 0.0301(12) Uani 1.000000 .
O009 O 0.0013(4) 0.3629(3) 0.0884(3) 0.0345(13) Uani 1.000000 .
O00A O -0.0068(4) 0.5443(4) 0.0752(3) 0.0311(12) Uani 1.000000 .
O00B O 0.2815(4) 0.5491(4) 0.2494(3) 0.0329(12) Uani 1.000000 .
O00C O 0.9553(4) 1.2602(4) 0.9221(3) 0.0381(14) Uani 1.000000 .
F00D F 0.2825(4) 0.7748(4) 0.5440(3) 0.0563(15) Uani 1.000000 .
O00E O 0.0809(4) 0.5461(3) 0.2498(3) 0.0305(12) Uani 1.000000 .
O00F O 0.0401(4) 0.6756(3) 0.2297(3) 0.0310(12) Uani 1.000000 .
O00G O 0.3529(4) 0.7485(4) 0.4244(3) 0.0383(13) Uani 1.000000 .
O00H O 0.8791(4) 1.1424(4) 0.6752(3) 0.0361(13) Uani 1.000000 .
O00I O 0.4655(5) 0.9095(4) 0.3380(4) 0.0475(16) Uani 1.000000 .
O00J O 0.7113(4) 1.0537(4) 0.7238(3) 0.0355(13) Uani 1.000000 .
O00K O -0.1307(5) 0.2385(4) 0.0393(4) 0.0451(15) Uani 1.000000 .
F00L F 0.5116(4) 0.5538(4) 0.2214(3) 0.0586(15) Uani 1.000000 .
F00M F 1.0481(4) 1.1478(4) 0.6189(3) 0.0643(17) Uani 1.000000 .
F00N F 0.3396(4) 0.7532(4) 0.0197(3) 0.0573(15) Uani 1.000000 .
O00O O 0.6615(5) 1.0335(4) 0.5184(4) 0.0551(17) Uani 1.000000 .
F00P F -0.0683(4) 0.5499(4) 0.3468(3) 0.0643(16) Uani 1.000000 .
O00Q O 0.6586(5) 0.9025(4) 0.4512(3) 0.0439(15) Uani 1.000000 .
O00R O 0.5361(5) 0.8229(4) 0.2873(3) 0.0419(15) Uani 1.000000 .
F00S F -0.0378(5) 0.5867(5) 0.5042(3) 0.0761(19) Uani 1.000000 .
F00T F -0.2093(5) 0.5760(4) 0.1185(3) 0.0638(17) Uani 1.000000 .
N00U N 0.2342(5) 0.3927(4) 0.1297(3) 0.0307(15) Uani 1.000000 .
F00V F -0.2842(6) 0.3264(6) 0.2549(4) 0.100(3) Uani 1.000000 .
N00W N 0.1357(5) 0.3716(4) 0.2389(3) 0.0338(16) Uani 1.000000 .
O00X O 0.5029(5) 0.8912(4) 0.5200(3) 0.0448(15) Uani 1.000000 .
F00Y F -0.1833(5) 0.2409(4) 0.1892(4) 0.079(2) Uani 1.000000 .
F00Z F 0.1365(5) 0.7046(5) 0.6010(3) 0.0711(18) Uani 1.000000 .
C010 C 0.3627(6) 0.6090(5) 0.2596(4) 0.0277(17) Uani 1.000000 .
N011 N 0.6342(6) 0.7103(5) 0.4120(4) 0.0403(17) Uani 1.000000 .
F012 F 1.0835(5) 1.1530(5) 0.4808(3) 0.0774(19) Uani 1.000000 .
F013 F 0.9347(5) 1.0799(5) 0.3420(3) 0.087(2) Uani 1.000000 .
C014 C 0.2664(6) 0.7156(5) 0.1485(4) 0.0275(17) Uani 1.000000 .
N015 N 0.5345(5) 0.6936(5) 0.5196(4) 0.0357(16) Uani 1.000000 .
F016 F 0.5665(6) 0.5906(6) 0.0941(4) 0.093(3) Uani 1.000000 .
N017 N 0.8452(6) 1.0630(5) 0.8783(4) 0.048(2) Uani 1.000000 .
C018 C 0.3937(6) 0.6321(5) 0.1870(4) 0.0267(16) Uani 1.000000 .
O019 O 0.8173(6) 0.9876(4) 0.6458(4) 0.0577(19) Uani 1.000000 .
C01A C -0.0880(6) 0.3166(5) 0.0792(4) 0.0306(18) Uani 1.000000 .
F01B F 0.7505(5) 0.9985(5) 0.3430(3) 0.079(2) Uani 1.000000 .
C01C C 0.3475(6) 0.6828(5) 0.1340(4) 0.0288(17) Uani 1.000000 .
C01D C 0.0915(6) 0.6455(5) 0.3619(4) 0.0281(17) Uani 1.000000 .
C01E C 0.2684(6) 0.7381(5) 0.3792(4) 0.0292(17) Uani 1.000000 .
C01F C 0.2483(6) 0.3298(5) 0.1808(4) 0.0279(17) Uani 1.000000 .
N01G N 0.9981(7) 1.1288(6) 0.8206(4) 0.053(2) Uani 1.000000 .
C01H C 0.6465(6) 0.6473(5) 0.4626(4) 0.037(2) Uani 1.000000 .
F01I F 0.4787(6) 0.6890(6) -0.0085(4) 0.102(3) Uani 1.000000 .
C01J C 0.2854(7) 0.4037(6) 0.0788(5) 0.042(2) Uani 1.000000 .
C01K C 0.0695(6) 0.6212(5) 0.2726(4) 0.0281(17) Uani 1.000000 .
C01L C 0.1932(6) 0.3183(5) 0.2351(4) 0.0317(18) Uani 1.000000 .
C01M C -0.0971(6) 0.4988(5) 0.0470(4) 0.0258(17) Uani 1.000000 .
C01N C -0.1417(6) 0.3638(6) 0.1199(4) 0.0334(19) Uani 1.000000 .
C01O C 0.1850(6) 0.7022(5) 0.4117(4) 0.0288(17) Uani 1.000000 .
F01P F -0.2984(6) 0.4944(6) 0.2185(4) 0.093(2) Uani 1.000000 .
C01Q C 0.5068(7) 0.8925(6) 0.2892(5) 0.040(2) Uani 1.000000 .
C01R C 0.5932(7) 0.6397(5) 0.5194(4) 0.037(2) Uani 1.000000 .
C01S C 0.0829(7) 0.3578(6) 0.2882(5) 0.042(2) Uani 1.000000 .
C01T C 0.6980(6) 0.9858(6) 0.4847(5) 0.0362(19) Uani 1.000000 .
C01U C 0.7074(7) 0.5918(6) 0.4604(5) 0.046(2) Uani 1.000000 .
C01V C 0.7463(8) 0.6659(8) 0.3543(6) 0.059(3) Uani 1.000000 .
C01W C 0.0189(6) 0.6077(6) 0.3931(4) 0.0371(19) Uani 1.000000 .
C01X C 0.4857(8) 0.6857(7) 0.5719(5) 0.048(2) Uani 1.000000 .
C01Y C -0.1471(6) 0.4519(5) 0.1023(4) 0.0309(18) Uani 1.000000 .
C01Z C 0.8001(6) 1.0296(5) 0.4831(4) 0.0323(18) Uani 1.000000 .
C020 C 0.6831(7) 0.7198(6) 0.3601(5) 0.045(2) Uani 1.000000 .
C021 C 0.1978(7) 0.7197(6) 0.4934(4) 0.037(2) Uani 1.000000 .
C022 C -0.1878(8) 0.3242(7) 0.1714(5) 0.053(3) Uani 1.000000 .
C023 C 0.7548(8) 0.6000(7) 0.4034(6) 0.057(3) Uani 1.000000 .
C024 C 0.0339(7) 0.6265(7) 0.4739(5) 0.044(2) Uani 1.000000 .
C025 C 0.4679(7) 0.6042(6) 0.1733(5) 0.042(2) Uani 1.000000 .
C026 C 0.5522(8) 0.5691(6) 0.6260(5) 0.051(3) Uani 1.000000 .
C027 C 0.8219(7) 1.0351(7) 0.4120(5) 0.048(2) Uani 1.000000 .
C028 C 0.9157(8) 1.0749(7) 0.4108(5) 0.052(3) Uani 1.000000 .
C029 C -0.2411(8) 0.3680(9) 0.2040(6) 0.063(3) Uani 1.000000 .
C02A C 0.8772(7) 1.0695(5) 0.5535(5) 0.0344(19) Uani 1.000000 .
C02B C 0.1399(8) 0.2323(6) 0.3333(5) 0.046(2) Uani 1.000000 .
C02C C 0.3140(7) 0.2792(6) 0.1817(5) 0.039(2) Uani 1.000000 .
C02D C 0.0823(8) 0.2880(7) 0.3349(6) 0.053(3) Uani 1.000000 .
C02E C 0.9708(7) 1.1108(6) 0.5510(5) 0.040(2) Uani 1.000000 .
C02F C 0.9099(9) 1.0131(6) 0.8807(5) 0.059(3) Uani 1.000000 .
C02G C 0.8579(6) 1.0656(5) 0.6320(4) 0.0339(18) Uani 1.000000 .
C02H C 0.9896(7) 1.1135(7) 0.4800(5) 0.048(2) Uani 1.000000 .
C02I C 0.6048(7) 0.5768(6) 0.5739(5) 0.048(2) Uani 1.000000 .
C02J C 0.1228(8) 0.6858(7) 0.5230(5) 0.051(3) Uani 1.000000 .
C02K C 0.3548(9) 0.3566(7) 0.0768(6) 0.056(3) Uani 1.000000 .
C02L C 0.5281(7) 0.9625(8) 0.2352(7) 0.064(3) Uani 1.000000 .
C02M C 0.2028(7) 0.2489(6) 0.2843(4) 0.042(2) Uani 1.000000 .
C02N C 0.9901(9) 1.0482(7) 0.8486(5) 0.058(3) Uani 1.000000 .
C02O C 0.3695(8) 0.2951(7) 0.1272(6) 0.054(3) Uani 1.000000 .
C02P C 0.2654(8) 0.1949(6) 0.2795(5) 0.048(2) Uani 1.000000 .
C02Q C 0.3814(7) 0.7027(6) 0.0700(5) 0.043(2) Uani 1.000000 .
C02R C 0.7776(9) 1.0362(7) 0.9108(6) 0.062(3) Uani 1.000000 .
C02S C 1.1504(11) 1.1260(12) 0.7994(7) 0.097(5) Uani 1.000000 .
C02T C 1.1411(12) 1.0416(12) 0.8231(8) 0.090(5) Uani 1.000000 .
C02U C 1.0752(9) 1.1659(9) 0.7965(6) 0.071(3) Uani 1.000000 .
C02V C 1.0630(12) 1.0010(9) 0.8514(6) 0.089(5) Uani 1.000000 .
C02W C 0.3207(8) 0.2113(7) 0.2322(5) 0.051(3) Uani 1.000000 .
C02X C 0.4971(8) 0.6223(8) 0.1078(6) 0.062(3) Uani 1.000000 .
O02Y O 0.5744(9) 0.8809(9) 0.1579(5) 0.139(5) Uani 1.000000 .
C02Z C 0.4511(8) 0.6710(7) 0.0563(5) 0.053(3) Uani 1.000000 .
C030 C 0.5131(9) 1.0604(10) 0.2615(11) 0.123(7) Uani 1.000000 .
C031 C 0.5335(9) 1.2040(8) 0.2288(11) 0.124(7) Uani 1.000000 .
C032 C -0.2484(8) 0.4517(8) 0.1854(6) 0.056(3) Uani 1.000000 .
C033 C 0.6679(8) 0.5205(7) 0.5694(6) 0.055(3) Uani 1.000000 .
C034 C 0.4920(8) 0.6238(7) 0.6262(5) 0.057(3) Uani 1.000000 .
C035 C 0.7179(8) 0.5291(7) 0.5170(6) 0.055(3) Uani 1.000000 .
C036 C 0.8309(12) 0.9053(8) 0.9527(7) 0.086(5) Uani 1.000000 .
C037 C 0.7663(10) 0.9553(9) 0.9510(6) 0.081(4) Uani 1.000000 .
C038 C -0.2011(7) 0.4931(7) 0.1355(5) 0.045(2) Uani 1.000000 .
C039 C 0.6137(13) 0.9941(14) 0.0668(8) 0.145(7) Uani 1.000000 .
C03A C 0.9023(12) 0.9330(8) 0.9165(7) 0.092(5) Uani 1.000000 .
C03B C 0.5566(12) 1.1021(14) 0.1678(16) 0.250(16) Uani 1.000000 .
C03C C 0.5774(14) 0.990(2) 0.1461(17) 0.39(2) Uani 1.000000 .
C03D C 0.9736(13) 0.8804(8) 0.9138(8) 0.093(5) Uani 1.000000 .
C03E C 0.5899(10) 1.1672(13) 0.1029(10) 0.156(8) Uani 1.000000 .
C03F C 1.0476(15) 0.9158(10) 0.8836(9) 0.118(7) Uani 1.000000 .


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
Dy01 O005 2.342(5) 2_565 ?
Dy01 O008 2.379(5) . ?
Dy01 O009 2.265(5) . ?
Dy01 O00A 2.409(5) . ?
Dy01 O00B 2.366(5) . ?
Dy01 O00E 2.318(5) . ?
Dy01 N00U 2.553(6) . ?
Dy01 N00W 2.569(6) . ?
Dy02 O004 2.422(5) 2_676 ?
Dy02 O006 2.365(5) 2_676 ?
Dy02 O008 2.776(5) 2_676 ?
Dy02 O00C 2.390(5) . ?
Dy02 O00F 2.351(5) 2_676 ?
Dy02 O00H 2.313(5) . ?
Dy02 O00J 2.426(6) . ?
Dy02 C014 2.941(8) 2_676 ?
Dy02 N017 2.561(7) . ?
Dy02 N01G 2.541(8) . ?
Dy03 O007 2.328(5) . ?
Dy03 O00G 2.308(6) . ?
Dy03 O00I 2.418(5) . ?
Dy03 O00Q 2.302(6) . ?
Dy03 O00R 2.413(5) . ?
Dy03 O00X 2.433(5) . ?
Dy03 N011 2.509(7) . ?
Dy03 N015 2.523(6) . ?
Dy03 C01Q 2.748(8) . ?
O004 C014 1.247(8) . ?
O005 C01M 1.247(8) . ?
O006 C01E 1.250(8) . ?
O007 C010 1.247(8) . ?
O008 C014 1.242(9) . ?
O009 C01A 1.280(10) . ?
O00A C01M 1.262(9) . ?
O00B C010 1.253(10) . ?
F00D C021 1.329(9) . ?
O00E C01K 1.256(8) . ?
O00F C01K 1.247(8) . ?
O00G C01E 1.247(9) . ?
O00H C02G 1.259(9) . ?
O00I C01Q 1.254(10) . ?
O00K C01A 1.234(9) . ?
F00L C025 1.340(9) . ?
F00M C02E 1.363(10) . ?
F00N C02Q 1.349(9) . ?
O00O C01T 1.237(10) . ?
F00P C01W 1.340(10) . ?
O00Q C01T 1.258(10) . ?
O00R C01Q 1.252(10) . ?
F00S C024 1.348(10) . ?
F00T C038 1.345(10) . ?
N00U C01F 1.381(9) . ?
N00U C01J 1.334(10) . ?
F00V C029 1.351(11) . ?
N00W C01L 1.345(10) . ?
N00W C01S 1.329(10) . ?
F00Y C022 1.339(11) . ?
F00Z C02J 1.345(9) . ?
C010 C018 1.526(10) . ?
N011 C01H 1.372(10) . ?
N011 C020 1.326(11) . ?
F012 C02H 1.359(11) . ?
F013 C028 1.340(9) . ?
C014 C01C 1.511(11) . ?
N015 C01R 1.355(10) . ?
N015 C01X 1.331(11) . ?
F016 C02X 1.330(11) . ?
N017 C02F 1.378(13) . ?
N017 C02R 1.289(13) . ?
C018 C01C 1.408(10) . ?
C018 C025 1.368(11) . ?
O019 C02G 1.248(9) . ?
C01A C01N 1.505(11) . ?
F01B C027 1.335(10) . ?
C01C C02Q 1.394(11) . ?
C01D C01K 1.528(10) . ?
C01D C01O 1.412(11) . ?
C01D C01W 1.362(11) . ?
C01E C01O 1.504(11) . ?
C01F C01L 1.431(11) . ?
C01F C02C 1.402(11) . ?
N01G C02N 1.340(12) . ?
N01G C02U 1.336(15) . ?
C01H C01R 1.450(12) . ?
C01H C01U 1.407(12) . ?
F01I C02Z 1.354(10) . ?
C01J C02K 1.420(13) . ?
C01L C02M 1.429(10) . ?
C01M C01Y 1.501(10) . ?
C01N C01Y 1.415(11) . ?
C01N C022 1.374(12) . ?
C01O C021 1.412(10) . ?
F01P C032 1.340(11) . ?
C01Q C02L 1.513(12) . ?
C01R C02I 1.419(11) . ?
C01S C02D 1.392(11) . ?
C01T C01Z 1.494(12) . ?
C01U C023 1.390(14) . ?
C01U C035 1.440(12) . ?
C01V C020 1.429(14) . ?
C01V C023 1.382(14) . ?
C01W C024 1.390(10) . ?
C01X C034 1.397(12) . ?
C01Y C038 1.377(11) . ?
C01Z C027 1.398(11) . ?
C01Z C02A 1.396(11) . ?
C021 C02J 1.362(13) . ?
C022 C029 1.385(14) . ?
C024 C02J 1.378(13) . ?
C025 C02X 1.379(13) . ?
C026 C02I 1.369(14) . ?
C026 C034 1.385(14) . ?
C027 C028 1.369(13) . ?
C028 C02H 1.357(13) . ?
C029 C032 1.361(15) . ?
C02A C02E 1.380(12) . ?
C02A C02G 1.508(10) . ?
C02B C02D 1.369(13) . ?
C02B C02M 1.443(13) . ?
C02C C02O 1.440(12) . ?
C02C C02W 1.420(11) . ?
C02E C02H 1.375(11) . ?
C02F C02N 1.459(17) . ?
C02F C03A 1.404(15) . ?
C02I C033 1.453(14) . ?
C02K C02O 1.358(12) . ?
C02L C030 1.62(2) . ?
C02L C03C 1.96(4) . ?
C02M C02P 1.419(12) . ?
C02N C02V 1.453(15) . ?
C02P C02W 1.330(14) . ?
C02Q C02Z 1.336(12) . ?
C02R C037 1.458(14) . ?
C02S C02T 1.36(2) . ?
C02S C02U 1.408(15) . ?
C02T C02V 1.41(2) . ?
C02V C03F 1.44(2) . ?
C02X C02Z 1.370(13) . ?
O02Y C03C 1.68(3) . ?
C031 C03B 1.99(4) . ?
C032 C038 1.370(13) . ?
C033 C035 1.344(15) . ?
C036 C037 1.38(2) . ?
C036 C03A 1.38(2) . ?
C039 C03C 1.65(4) . ?
C03A C03D 1.51(2) . ?
C03B C03E 1.67(2) . ?
C03D C03F 1.36(2) . ?

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
O008 Dy01 O005 77.14(18) . 2_565 ?
O009 Dy01 O005 88.03(19) . 2_565 ?
O009 Dy01 O008 146.25(17) . . ?
O00A Dy01 O005 76.29(17) . 2_565 ?
O00A Dy01 O008 73.20(18) . . ?
O00A Dy01 O009 73.90(18) . . ?
O00B Dy01 O005 110.82(19) . 2_565 ?
O00B Dy01 O008 71.88(17) . . ?
O00B Dy01 O009 141.78(17) . . ?
O00B Dy01 O00A 141.44(17) . . ?
O00E Dy01 O005 150.04(17) . 2_565 ?
O00E Dy01 O008 79.73(18) . . ?
O00E Dy01 O009 101.1(2) . . ?
O00E Dy01 O00A 78.99(17) . . ?
O00E Dy01 O00B 79.20(19) . . ?
N00U Dy01 O005 73.18(17) . 2_565 ?
N00U Dy01 O008 119.1(2) . . ?
N00U Dy01 O009 84.1(2) . . ?
N00U Dy01 O00A 142.70(17) . . ?
N00U Dy01 O00B 71.09(19) . . ?
N00U Dy01 O00E 135.68(17) . . ?
N00W Dy01 O005 134.32(18) . 2_565 ?
N00W Dy01 O008 139.23(19) . . ?
N00W Dy01 O009 71.1(2) . . ?
N00W Dy01 O00A 131.0(2) . . ?
N00W Dy01 O00B 72.1(2) . . ?
N00W Dy01 O00E 75.32(18) . . ?
N00W Dy01 N00U 64.8(2) . . ?
O006 Dy02 O004 76.42(17) 2_676 2_676 ?
O008 Dy02 O004 49.23(16) 2_676 2_676 ?
O008 Dy02 O006 66.05(16) 2_676 2_676 ?
O00C Dy02 O004 83.92(19) . 2_676 ?
O00C Dy02 O006 130.94(17) . 2_676 ?
O00C Dy02 O008 67.05(16) . 2_676 ?
O00F Dy02 O004 120.72(17) 2_676 2_676 ?
O00F Dy02 O006 75.53(18) 2_676 2_676 ?
O00F Dy02 O008 71.72(16) 2_676 2_676 ?
O00F Dy02 O00C 77.03(18) 2_676 . ?
O00H Dy02 O004 141.67(19) . 2_676 ?
O00H Dy02 O006 75.61(18) . 2_676 ?
O00H Dy02 O008 134.74(17) . 2_676 ?
O00H Dy02 O00C 134.4(2) . . ?
O00H Dy02 O00F 76.28(18) . 2_676 ?
O00J Dy02 O004 73.15(18) . 2_676 ?
O00J Dy02 O006 76.45(18) . 2_676 ?
O00J Dy02 O008 115.86(17) . 2_676 ?
O00J Dy02 O00C 138.96(19) . . ?
O00J Dy02 O00F 144.00(16) . 2_676 ?
O00J Dy02 O00H 75.20(19) . . ?
C014 Dy02 O004 24.52(19) 2_676 2_676 ?
C014 Dy02 O006 67.29(18) 2_676 2_676 ?
C014 Dy02 O008 24.89(17) 2_676 2_676 ?
C014 Dy02 O00C 76.26(19) 2_676 . ?
C014 Dy02 O00F 96.21(19) 2_676 2_676 ?
C014 Dy02 O00H 142.83(19) 2_676 . ?
C014 Dy02 O00J 93.4(2) 2_676 . ?
N017 Dy02 O004 77.8(2) . 2_676 ?
N017 Dy02 O006 142.4(2) . 2_676 ?
N017 Dy02 O008 114.1(2) . 2_676 ?
N017 Dy02 O00C 72.0(2) . . ?
N017 Dy02 O00F 141.8(2) . 2_676 ?
N017 Dy02 O00H 110.9(2) . . ?
N017 Dy02 O00J 70.2(2) . . ?
N017 Dy02 C014 97.5(2) . 2_676 ?
N01G Dy02 O004 140.4(2) . 2_676 ?
N01G Dy02 O006 142.7(2) . 2_676 ?
N01G Dy02 O008 136.9(2) . 2_676 ?
N01G Dy02 O00C 72.7(2) . . ?
N01G Dy02 O00F 85.1(3) . 2_676 ?
N01G Dy02 O00H 68.8(2) . . ?
N01G Dy02 O00J 104.3(2) . . ?
N01G Dy02 C014 147.8(2) . 2_676 ?
N01G Dy02 N017 64.9(3) . . ?
O00G Dy03 O007 75.7(2) . . ?
O00I Dy03 O007 106.91(19) . . ?
O00I Dy03 O00G 88.6(2) . . ?
O00Q Dy03 O007 140.5(2) . . ?
O00Q Dy03 O00G 143.8(2) . . ?
O00Q Dy03 O00I 80.3(2) . . ?
O00R Dy03 O007 77.09(19) . . ?
O00R Dy03 O00G 123.2(2) . . ?
O00R Dy03 O00I 54.0(2) . . ?
O00R Dy03 O00Q 76.7(2) . . ?
O00X Dy03 O007 143.4(2) . . ?
O00X Dy03 O00G 69.0(2) . . ?
O00X Dy03 O00I 81.8(2) . . ?
O00X Dy03 O00Q 75.4(2) . . ?
O00X Dy03 O00R 130.86(19) . . ?
N011 Dy03 O007 74.3(2) . . ?
N011 Dy03 O00G 135.7(2) . . ?
N011 Dy03 O00I 131.1(2) . . ?
N011 Dy03 O00Q 72.5(2) . . ?
N011 Dy03 O00R 80.3(2) . . ?
N011 Dy03 O00X 126.9(2) . . ?
N015 Dy03 O007 85.86(19) . . ?
N015 Dy03 O00G 80.4(2) . . ?
N015 Dy03 O00I 160.6(2) . . ?
N015 Dy03 O00Q 99.4(2) . . ?
N015 Dy03 O00R 145.1(2) . . ?
N015 Dy03 O00X 79.3(2) . . ?
N015 Dy03 N011 65.7(2) . . ?
C01Q Dy03 O007 94.2(2) . . ?
C01Q Dy03 O00G 108.9(2) . . ?
C01Q Dy03 O00I 27.1(2) . . ?
C01Q Dy03 O00Q 74.6(2) . . ?
C01Q Dy03 O00R 27.1(2) . . ?
C01Q Dy03 O00X 105.7(2) . . ?
C01Q Dy03 N011 105.1(3) . . ?
C01Q Dy03 N015 170.5(3) . . ?
C014 O004 Dy02 101.8(5) . 2_676 ?
C01M O005 Dy01 137.2(5) . 2_565 ?
C01E O006 Dy02 145.1(5) . 2_676 ?
C010 O007 Dy03 145.8(5) . . ?
Dy02 O008 Dy01 134.8(2) 2_676 . ?
C014 O008 Dy01 138.9(5) . . ?
C014 O008 Dy02 85.0(4) . 2_676 ?
C01A O009 Dy01 147.0(5) . . ?
C01M O00A Dy01 129.1(4) . . ?
C010 O00B Dy01 135.7(4) . . ?
C01K O00E Dy01 134.4(5) . . ?
C01K O00F Dy02 122.4(5) . 2_676 ?
C01E O00G Dy03 134.4(5) . . ?
C02G O00H Dy02 135.1(5) . . ?
C01Q O00I Dy03 91.2(5) . . ?
C01T O00Q Dy03 139.7(6) . . ?
C01Q O00R Dy03 91.5(5) . . ?
C01F N00U Dy01 119.1(5) . . ?
C01J N00U Dy01 123.2(5) . . ?
C01J N00U C01F 117.4(7) . . ?
C01L N00W Dy01 118.2(5) . . ?
C01S N00W Dy01 122.4(5) . . ?
C01S N00W C01L 119.4(7) . . ?
O00B C010 O007 124.7(7) . . ?
C018 C010 O007 116.6(7) . . ?
C018 C010 O00B 118.6(6) . . ?
C01H N011 Dy03 119.2(6) . . ?
C020 N011 Dy03 122.1(6) . . ?
C020 N011 C01H 118.3(8) . . ?
O004 C014 Dy02 53.7(4) . 2_676 ?
O008 C014 Dy02 70.1(4) . 2_676 ?
O008 C014 O004 123.1(7) . . ?
C01C C014 Dy02 165.8(5) . 2_676 ?
C01C C014 O004 117.7(7) . . ?
C01C C014 O008 119.1(6) . . ?
C01R N015 Dy03 118.1(5) . . ?
C01X N015 Dy03 122.9(6) . . ?
C01X N015 C01R 118.6(7) . . ?
C02F N017 Dy02 116.7(7) . . ?
C02R N017 Dy02 123.6(7) . . ?
C02R N017 C02F 119.0(9) . . ?
C01C C018 C010 120.9(6) . . ?
C025 C018 C010 119.9(6) . . ?
C025 C018 C01C 119.2(7) . . ?
O00K C01A O009 124.1(8) . . ?
C01N C01A O009 115.9(7) . . ?
C01N C01A O00K 120.0(8) . . ?
C018 C01C C014 120.2(6) . . ?
C02Q C01C C014 122.3(7) . . ?
C02Q C01C C018 117.5(7) . . ?
C01O C01D C01K 121.5(7) . . ?
C01W C01D C01K 117.9(7) . . ?
C01W C01D C01O 120.6(7) . . ?
O00G C01E O006 124.2(8) . . ?
C01O C01E O006 119.0(7) . . ?
C01O C01E O00G 116.7(6) . . ?
C01L C01F N00U 117.1(7) . . ?
C02C C01F N00U 123.0(7) . . ?
C02C C01F C01L 120.0(7) . . ?
C02N N01G Dy02 118.7(8) . . ?
C02U N01G Dy02 121.3(7) . . ?
C02U N01G C02N 119.0(10) . . ?
C01R C01H N011 116.8(7) . . ?
C01U C01H N011 122.6(8) . . ?
C01U C01H C01R 120.6(8) . . ?
C02K C01J N00U 123.3(8) . . ?
O00F C01K O00E 126.6(6) . . ?
C01D C01K O00E 115.6(6) . . ?
C01D C01K O00F 117.8(6) . . ?
C01F C01L N00W 120.5(6) . . ?
C02M C01L N00W 122.5(7) . . ?
C02M C01L C01F 117.0(7) . . ?
O00A C01M O005 125.3(7) . . ?
C01Y C01M O005 116.7(7) . . ?
C01Y C01M O00A 118.0(6) . . ?
C01Y C01N C01A 118.0(7) . . ?
C022 C01N C01A 123.2(8) . . ?
C022 C01N C01Y 118.8(8) . . ?
C01E C01O C01D 121.3(6) . . ?
C021 C01O C01D 117.0(7) . . ?
C021 C01O C01E 121.7(7) . . ?
O00I C01Q Dy03 61.6(4) . . ?
O00R C01Q Dy03 61.4(4) . . ?
O00R C01Q O00I 122.3(8) . . ?
C02L C01Q Dy03 167.3(6) . . ?
C02L C01Q O00I 118.2(8) . . ?
C02L C01Q O00R 119.4(9) . . ?
C01H C01R N015 119.2(7) . . ?
C02I C01R N015 121.7(8) . . ?
C02I C01R C01H 119.0(8) . . ?
C02D C01S N00W 122.5(8) . . ?
O00Q C01T O00O 127.0(9) . . ?
C01Z C01T O00O 118.0(8) . . ?
C01Z C01T O00Q 114.9(7) . . ?
C023 C01U C01H 118.3(8) . . ?
C035 C01U C01H 118.8(9) . . ?
C035 C01U C023 122.9(9) . . ?
C023 C01V C020 118.7(9) . . ?
C01D C01W F00P 120.8(7) . . ?
C024 C01W F00P 118.2(8) . . ?
C024 C01W C01D 121.0(8) . . ?
C034 C01X N015 122.8(9) . . ?
C01N C01Y C01M 121.0(7) . . ?
C038 C01Y C01M 120.6(7) . . ?
C038 C01Y C01N 118.4(7) . . ?
C027 C01Z C01T 122.1(7) . . ?
C02A C01Z C01T 120.3(7) . . ?
C02A C01Z C027 117.6(8) . . ?
C01V C020 N011 122.4(9) . . ?
C01O C021 F00D 120.9(8) . . ?
C02J C021 F00D 117.3(7) . . ?
C02J C021 C01O 121.7(8) . . ?
C01N C022 F00Y 119.7(9) . . ?
C029 C022 F00Y 119.3(9) . . ?
C029 C022 C01N 121.0(9) . . ?
C01V C023 C01U 119.6(9) . . ?
C01W C024 F00S 120.3(8) . . ?
C02J C024 F00S 120.2(8) . . ?
C02J C024 C01W 119.5(8) . . ?
C018 C025 F00L 120.7(7) . . ?
C02X C025 F00L 117.4(8) . . ?
C02X C025 C018 121.7(7) . . ?
C034 C026 C02I 120.1(9) . . ?
C01Z C027 F01B 119.7(9) . . ?
C028 C027 F01B 118.4(8) . . ?
C028 C027 C01Z 121.9(8) . . ?
C027 C028 F013 120.8(9) . . ?
C02H C028 F013 119.5(9) . . ?
C02H C028 C027 119.7(8) . . ?
C022 C029 F00V 118.6(10) . . ?
C032 C029 F00V 121.2(10) . . ?
C032 C029 C022 120.2(9) . . ?
C02E C02A C01Z 119.7(7) . . ?
C02G C02A C01Z 119.9(8) . . ?
C02G C02A C02E 120.4(8) . . ?
C02M C02B C02D 118.9(8) . . ?
C02O C02C C01F 117.7(7) . . ?
C02W C02C C01F 120.3(8) . . ?
C02W C02C C02O 121.9(8) . . ?
C02B C02D C01S 120.2(9) . . ?
C02A C02E F00M 121.0(7) . . ?
C02H C02E F00M 117.9(8) . . ?
C02H C02E C02A 121.0(8) . . ?
C02N C02F N017 118.2(9) . . ?
C03A C02F N017 121.3(13) . . ?
C03A C02F C02N 120.4(11) . . ?
O019 C02G O00H 126.1(7) . . ?
C02A C02G O00H 116.5(7) . . ?
C02A C02G O019 117.3(7) . . ?
C028 C02H F012 121.1(8) . . ?
C02E C02H F012 118.7(9) . . ?
C02E C02H C028 120.2(9) . . ?
C026 C02I C01R 118.2(9) . . ?
C033 C02I C01R 118.6(9) . . ?
C033 C02I C026 123.1(9) . . ?
C021 C02J F00Z 120.5(9) . . ?
C024 C02J F00Z 119.3(9) . . ?
C024 C02J C021 120.1(7) . . ?
C02O C02K C01J 119.6(8) . . ?
C030 C02L C01Q 112.8(10) . . ?
C03C C02L C01Q 145.7(12) . . ?
C03C C02L C030 101.3(11) . . ?
C02B C02M C01L 116.2(8) . . ?
C02P C02M C01L 121.0(8) . . ?
C02P C02M C02B 122.6(8) . . ?
C02F C02N N01G 117.9(9) . . ?
C02V C02N N01G 120.7(13) . . ?
C02V C02N C02F 121.3(11) . . ?
C02K C02O C02C 119.0(8) . . ?
C02W C02P C02M 120.6(8) . . ?
C01C C02Q F00N 118.2(7) . . ?
C02Z C02Q F00N 119.9(7) . . ?
C02Z C02Q C01C 121.9(8) . . ?
C037 C02R N017 123.1(11) . . ?
C02U C02S C02T 118.4(15) . . ?
C02V C02T C02S 119.8(13) . . ?
C02S C02U N01G 123.8(13) . . ?
C02T C02V C02N 118.1(13) . . ?
C03F C02V C02N 115.7(16) . . ?
C03F C02V C02T 126.2(14) . . ?
C02P C02W C02C 120.9(8) . . ?
C025 C02X F016 120.3(9) . . ?
C02Z C02X F016 121.1(9) . . ?
C02Z C02X C025 118.5(8) . . ?
C02Q C02Z F01I 119.7(8) . . ?
C02X C02Z F01I 119.2(8) . . ?
C02X C02Z C02Q 121.1(8) . . ?
C029 C032 F01P 119.7(9) . . ?
C038 C032 F01P 120.8(10) . . ?
C038 C032 C029 119.4(9) . . ?
C035 C033 C02I 121.7(9) . . ?
C026 C034 C01X 118.5(9) . . ?
C033 C035 C01U 121.2(9) . . ?
C03A C036 C037 119.4(11) . . ?
C036 C037 C02R 117.5(12) . . ?
C01Y C038 F00T 119.9(8) . . ?
C032 C038 F00T 118.1(8) . . ?
C032 C038 C01Y 122.1(8) . . ?
C036 C03A C02F 119.6(14) . . ?
C03D C03A C02F 117.9(15) . . ?
C03D C03A C036 122.5(13) . . ?
C03E C03B C031 94.2(12) . . ?
O02Y C03C C02L 72.8(18) . . ?
C039 C03C C02L 170(2) . . ?
C039 C03C O02Y 98.0(13) . . ?
C03F C03D C03A 119.5(12) . . ?
C03D C03F C02V 124.7(15) . . ?

_olex2_date_sample_data_collection 2016-09-19
_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 6.737
_oxdiff_exptl_absorpt_empirical_full_min 0.211
