# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_20130313-lycxyjho1
_database_code_depnum_ccdc_archive 'CCDC 2296206'
loop_
_audit_author_name
_audit_author_address
'Yan-cheng Liu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6003)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C68 H73 F4 Ho N16 O16'
_chemical_formula_sum            'C68 H73 F4 Ho N16 O16'
_chemical_formula_weight         1611.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_cell_length_a                   15.1650(4)
_cell_length_b                   17.8153(7)
_cell_length_c                   21.4406(6)
_cell_angle_alpha                95.538(3)
_cell_angle_beta                 108.087(3)
_cell_angle_gamma                112.726(3)
_cell_volume                     4921.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.4844
_cell_measurement_theta_min      2.9331
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40295
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -6.00   19.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -      -20.2108  -99.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   37.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -      -20.2108   57.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   -7.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -      -20.2108   57.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega  -18.00   43.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -      -20.2108   75.0000 -132.0000 61

#__ type_ start__ end____ width___ exp.time_
  5 omega  -15.00   16.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -      -20.2108  -99.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega  -13.00   18.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -      -20.2108  -99.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00  101.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -       21.3827  178.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
  8 omega  -48.00   47.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -38.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   90.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega  -19.00   66.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -99.0000    0.0000 85
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0139886000
_diffrn_orient_matrix_UB_12      0.0027255000
_diffrn_orient_matrix_UB_13      0.0284875000
_diffrn_orient_matrix_UB_21      0.0119177000
_diffrn_orient_matrix_UB_22      -0.0334671000
_diffrn_orient_matrix_UB_23      0.0082370000
_diffrn_orient_matrix_UB_31      0.0516181000
_diffrn_orient_matrix_UB_32      0.0292692000
_diffrn_orient_matrix_UB_33      0.0202579000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                12864
_reflns_number_total             17302
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         17302
_refine_ls_number_restraints     3804
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0830P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1472
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 4A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 4A
2.a Ternary CH refined with riding coordinates:
 N16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B),
 C23(H23A,H23B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B),
  C39(H39A,H39B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B), C51(H51A,
 H51B), C56(H56A,H56B), C64(H64A,H64B), C65(H65A,H65B), C67(H67A,H67B),
 C68(H68A,H68B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C20(H20), C27(H27), C37(H37), C43(H43), C54(H54), C60(H60)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C32(H32A,H32B,
 H32C), C38(H38A,H38B,H38C), C49(H49A,H49B,H49C), C55(H55A,H55B,H55C), C66(H66A,
 H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.963298(15) 0.546849(14) 0.741573(10) 0.03852(9) Uani 1 1 d U . .
F1 F 1.1335(2) 0.9497(2) 0.95558(16) 0.0746(10) Uani 1 1 d U . .
F2 F 1.2499(3) 0.4857(2) 1.03563(16) 0.0728(9) Uani 1 1 d U . .
F3 F 0.9470(2) 0.25277(17) 0.49996(14) 0.0557(8) Uani 1 1 d U . .
F4 F 0.4466(2) 0.42813(18) 0.51751(14) 0.0574(8) Uani 1 1 d U . .
O1 O 1.1282(2) 0.55793(19) 0.77090(15) 0.0417(7) Uani 1 1 d U . .
O2 O 1.2715(3) 0.5586(2) 0.83824(18) 0.0616(10) Uani 1 1 d U . .
O3 O 1.0823(2) 0.6842(2) 0.81381(15) 0.0452(7) Uani 1 1 d U . .
O4 O 1.4521(2) 0.9366(2) 1.05255(17) 0.0549(9) Uani 1 1 d U . .
O5 O 0.8629(2) 0.5888(2) 0.78483(15) 0.0501(8) Uani 1 1 d U . .
O6 O 0.7989(3) 0.6376(3) 0.84962(19) 0.0821(13) Uani 1 1 d U . .
O7 O 0.9924(2) 0.5234(2) 0.85003(16) 0.0512(8) Uani 1 1 d U . .
O8 O 1.1914(3) 0.6979(3) 1.14465(18) 0.0707(10) Uani 1 1 d U . .
O9 O 0.9327(2) 0.63619(19) 0.67415(15) 0.0410(7) Uani 1 1 d U . .
O10 O 0.8897(2) 0.69599(18) 0.59201(15) 0.0422(8) Uani 1 1 d U . .
O11 O 0.9860(2) 0.51135(18) 0.63964(14) 0.0360(7) Uani 1 1 d U . .
O12 O 0.7447(2) 0.35008(19) 0.34327(14) 0.0401(7) Uani 1 1 d U . .
O13 O 0.9338(2) 0.4066(2) 0.73211(16) 0.0470(8) Uani 1 1 d U . .
O14 O 0.9037(4) 0.2797(3) 0.6874(2) 0.0907(15) Uani 1 1 d U . .
O15 O 0.7916(2) 0.46165(19) 0.66582(15) 0.0397(7) Uani 1 1 d U . .
O16 O 0.4823(2) 0.2020(2) 0.40983(18) 0.0526(9) Uani 1 1 d U . .
N1 N 1.3700(3) 0.7821(2) 0.96241(19) 0.0446(9) Uani 1 1 d U . .
N2 N 1.4684(3) 0.8127(3) 1.0167(2) 0.0527(11) Uani 1 1 d U . .
N3 N 1.3372(3) 1.0208(3) 1.0582(2) 0.0580(11) Uani 1 1 d U . .
N4 N 1.4125(4) 1.1611(4) 1.1672(3) 0.0883(16) Uani 1 1 d U . .
N5 N 1.0383(3) 0.6751(3) 1.0228(2) 0.0535(10) Uani 1 1 d U . .
N6 N 1.0590(3) 0.7338(3) 1.0822(2) 0.0624(11) Uani 1 1 d U . .
N7 N 1.3077(3) 0.6079(4) 1.1525(2) 0.0710(12) Uani 1 1 d U . .
N8 N 1.4745(4) 0.6471(5) 1.2773(3) 0.120(2) Uani 1 1 d U . .
N9 N 0.8050(3) 0.4875(2) 0.44701(17) 0.0334(8) Uani 1 1 d U . .
N10 N 0.7312(3) 0.4743(2) 0.38075(17) 0.0363(8) Uani 1 1 d U . .
N11 N 0.7995(3) 0.2224(2) 0.3684(2) 0.0461(9) Uani 1 1 d U . .
N12 N 0.7441(4) 0.0784(3) 0.2691(2) 0.0709(14) Uani 1 1 d U . .
N13 N 0.6632(3) 0.2444(2) 0.5202(2) 0.0433(9) Uani 1 1 d U . .
N14 N 0.6197(3) 0.1686(3) 0.4689(2) 0.0561(11) Uani 1 1 d U . .
N15 N 0.3671(3) 0.2887(3) 0.4050(2) 0.0490(10) Uani 1 1 d U . .
N16 N 0.1627(3) 0.2394(3) 0.3116(2) 0.0604(12) Uani 1 1 d U . .
H16 H 0.1388 0.2565 0.3415 0.072 Uiso 1 1 calc R . .
C1 C 1.2105(4) 0.5901(3) 0.8225(2) 0.0432(10) Uani 1 1 d U . .
C2 C 1.2381(3) 0.6724(3) 0.8672(2) 0.0405(10) Uani 1 1 d U . .
C3 C 1.3341(4) 0.7093(3) 0.9184(2) 0.0459(11) Uani 1 1 d U . .
H3 H 1.3762 0.6821 0.9225 0.055 Uiso 1 1 calc R . .
C4 C 1.4520(5) 0.7777(4) 1.0743(3) 0.0755(18) Uani 1 1 d U . .
H4A H 1.4074 0.7953 1.0883 0.113 Uiso 1 1 calc R . .
H4B H 1.5173 0.7975 1.1113 0.113 Uiso 1 1 calc R . .
H4C H 1.4209 0.7174 1.0605 0.113 Uiso 1 1 calc R . .
C5 C 1.5135(4) 0.9019(3) 1.0312(3) 0.0512(12) Uani 1 1 d U . .
H5A H 1.5216 0.9195 0.9910 0.061 Uiso 1 1 calc R . .
H5B H 1.5817 0.9244 1.0666 0.061 Uiso 1 1 calc R . .
C6 C 1.3526(3) 0.9032(3) 1.0068(2) 0.0465(11) Uani 1 1 d U . .
C7 C 1.2940(4) 0.9451(3) 1.0084(3) 0.0544(12) Uani 1 1 d U . .
C8 C 1.1941(4) 0.9101(3) 0.9568(3) 0.0507(11) Uani 1 1 d U . .
C9 C 1.1557(4) 0.8381(3) 0.9088(2) 0.0473(11) Uani 1 1 d U . .
H9 H 1.0903 0.8189 0.8753 0.057 Uiso 1 1 calc R . .
C10 C 1.2116(3) 0.7931(3) 0.9088(2) 0.0420(10) Uani 1 1 d U . .
C11 C 1.3111(3) 0.8253(3) 0.9596(2) 0.0432(10) Uani 1 1 d U . .
C12 C 1.1716(3) 0.7129(3) 0.8593(2) 0.0404(10) Uani 1 1 d U . .
C13 C 1.3658(5) 1.0136(4) 1.1283(3) 0.0735(15) Uani 1 1 d U . .
H13A H 1.3907 0.9711 1.1333 0.088 Uiso 1 1 calc R . .
H13B H 1.3062 0.9976 1.1410 0.088 Uiso 1 1 calc R . .
C14 C 1.4488(5) 1.0972(4) 1.1726(3) 0.0816(17) Uani 1 1 d U . .
H14A H 1.4708 1.0934 1.2193 0.098 Uiso 1 1 calc R . .
H14B H 1.5080 1.1126 1.1595 0.098 Uiso 1 1 calc R . .
C15 C 1.4933(6) 1.2433(5) 1.2142(4) 0.127(3) Uani 1 1 d U . .
H15A H 1.5583 1.2544 1.2103 0.191 Uiso 1 1 calc R . .
H15B H 1.4994 1.2414 1.2599 0.191 Uiso 1 1 calc R . .
H15C H 1.4742 1.2872 1.2027 0.191 Uiso 1 1 calc R . .
C16 C 1.3829(5) 1.1673(4) 1.0986(3) 0.0789(16) Uani 1 1 d U . .
H16A H 1.4433 1.1867 1.0868 0.095 Uiso 1 1 calc R . .
H16B H 1.3557 1.2085 1.0942 0.095 Uiso 1 1 calc R . .
C17 C 1.3017(4) 1.0836(4) 1.0497(3) 0.0681(14) Uani 1 1 d U . .
H17A H 1.2382 1.0671 1.0580 0.082 Uiso 1 1 calc R . .
H17B H 1.2872 1.0894 1.0036 0.082 Uiso 1 1 calc R . .
C18 C 0.8647(4) 0.6159(4) 0.8420(2) 0.0540(12) Uani 1 1 d U . .
C19 C 0.9458(4) 0.6168(4) 0.9044(2) 0.0496(11) Uani 1 1 d U . .
C20 C 0.9660(4) 0.6668(4) 0.9652(2) 0.0542(11) Uani 1 1 d U . .
H20 H 0.9268 0.6960 0.9657 0.065 Uiso 1 1 calc R . .
C21 C 1.0963(4) 0.6307(4) 1.0262(2) 0.0512(11) Uani 1 1 d U . .
C22 C 1.1282(5) 0.8174(4) 1.0845(3) 0.0850(19) Uani 1 1 d U . .
H22A H 1.1931 0.8189 1.0868 0.128 Uiso 1 1 calc R . .
H22B H 1.1390 0.8558 1.1238 0.128 Uiso 1 1 calc R . .
H22C H 1.0988 0.8333 1.0445 0.128 Uiso 1 1 calc R . .
C23 C 1.0958(5) 0.7042(5) 1.1402(3) 0.0761(15) Uani 1 1 d U . .
H23A H 1.0434 0.6495 1.1370 0.091 Uiso 1 1 calc R . .
H23B H 1.1088 0.7425 1.1809 0.091 Uiso 1 1 calc R . .
C24 C 1.1726(4) 0.6408(4) 1.0881(3) 0.0580(12) Uani 1 1 d U . .
C25 C 1.2304(4) 0.5955(4) 1.0931(3) 0.0598(12) Uani 1 1 d U . .
C26 C 1.2038(4) 0.5374(4) 1.0325(3) 0.0581(12) Uani 1 1 d U . .
C27 C 1.1338(4) 0.5296(4) 0.9716(2) 0.0511(11) Uani 1 1 d U . .
H27 H 1.1236 0.4931 0.9332 0.061 Uiso 1 1 calc R . .
C28 C 1.0776(4) 0.5755(3) 0.9665(2) 0.0472(10) Uani 1 1 d U . .
C29 C 1.0019(4) 0.5706(3) 0.9025(2) 0.0464(10) Uani 1 1 d U . .
C30 C 1.2929(4) 0.6119(5) 1.2172(3) 0.0785(15) Uani 1 1 d U . .
H30A H 1.2747 0.5573 1.2274 0.094 Uiso 1 1 calc R . .
H30B H 1.2368 0.6269 1.2139 0.094 Uiso 1 1 calc R . .
C31 C 1.3915(5) 0.6767(5) 1.2735(3) 0.106(2) Uani 1 1 d U . .
H31A H 1.3821 0.6808 1.3162 0.127 Uiso 1 1 calc R . .
H31B H 1.4110 0.7314 1.2634 0.127 Uiso 1 1 calc R . .
C32 C 1.5673(7) 0.7003(8) 1.3317(5) 0.191(4) Uani 1 1 d U . .
H32A H 1.5886 0.7570 1.3271 0.287 Uiso 1 1 calc R . .
H32B H 1.6199 0.6829 1.3316 0.287 Uiso 1 1 calc R . .
H32C H 1.5570 0.6973 1.3735 0.287 Uiso 1 1 calc R . .
C33 C 1.4874(5) 0.6459(6) 1.2110(3) 0.108(2) Uani 1 1 d U . .
H33A H 1.5117 0.7027 1.2051 0.129 Uiso 1 1 calc R . .
H33B H 1.5401 0.6273 1.2121 0.129 Uiso 1 1 calc R . .
C34 C 1.3966(4) 0.5937(5) 1.1553(3) 0.0814(15) Uani 1 1 d U . .
H34A H 1.3805 0.5357 1.1564 0.098 Uiso 1 1 calc R . .
H34B H 1.4091 0.6019 1.1142 0.098 Uiso 1 1 calc R . .
C35 C 0.9059(3) 0.6376(3) 0.6133(2) 0.0361(10) Uani 1 1 d U . .
C36 C 0.8900(3) 0.5646(3) 0.5618(2) 0.0334(9) Uani 1 1 d U . .
C37 C 0.8292(3) 0.5527(3) 0.4958(2) 0.0344(9) Uani 1 1 d U . .
H37 H 0.8037 0.5915 0.4847 0.041 Uiso 1 1 calc R . .
C38 C 0.6256(3) 0.4309(3) 0.3785(2) 0.0452(12) Uani 1 1 d U . .
H38A H 0.5773 0.4259 0.3351 0.068 Uiso 1 1 calc R . .
H38B H 0.6173 0.4624 0.4134 0.068 Uiso 1 1 calc R . .
H38C H 0.6133 0.3759 0.3857 0.068 Uiso 1 1 calc R . .
C39 C 0.7530(4) 0.4309(3) 0.3325(2) 0.0429(11) Uani 1 1 d U . .
H39A H 0.8224 0.4650 0.3351 0.051 Uiso 1 1 calc R . .
H39B H 0.7053 0.4230 0.2873 0.051 Uiso 1 1 calc R . .
C40 C 0.8102(3) 0.3582(3) 0.4076(2) 0.0371(9) Uani 1 1 d U . .
C41 C 0.8401(3) 0.2955(3) 0.4200(2) 0.0402(10) Uani 1 1 d U . .
C42 C 0.9091(3) 0.3100(3) 0.4865(2) 0.0378(9) Uani 1 1 d U . .
C43 C 0.9423(3) 0.3775(3) 0.5375(2) 0.0354(9) Uani 1 1 d U . .
H43 H 0.9881 0.3833 0.5803 0.042 Uiso 1 1 calc R . .
C44 C 0.9068(3) 0.4382(3) 0.5250(2) 0.0331(9) Uani 1 1 d U . .
C45 C 0.9304(3) 0.5074(3) 0.5798(2) 0.0327(9) Uani 1 1 d U . .
C46 C 0.8414(3) 0.4278(3) 0.4599(2) 0.0321(9) Uani 1 1 d U . .
C47 C 0.7843(4) 0.1420(3) 0.3856(3) 0.0591(13) Uani 1 1 d U . .
H47A H 0.7600 0.1381 0.4225 0.071 Uiso 1 1 calc R . .
H47B H 0.8495 0.1383 0.4003 0.071 Uiso 1 1 calc R . .
C48 C 0.7073(4) 0.0717(3) 0.3253(3) 0.0681(15) Uani 1 1 d U . .
H48A H 0.6978 0.0184 0.3366 0.082 Uiso 1 1 calc R . .
H48B H 0.6414 0.0740 0.3119 0.082 Uiso 1 1 calc R . .
C49 C 0.6719(6) 0.0078(4) 0.2090(4) 0.110(3) Uani 1 1 d U . .
H49A H 0.6060 0.0091 0.1932 0.166 Uiso 1 1 calc R . .
H49B H 0.6639 -0.0443 0.2209 0.166 Uiso 1 1 calc R . .
H49C H 0.6990 0.0130 0.1739 0.166 Uiso 1 1 calc R . .
C50 C 0.7571(4) 0.1568(3) 0.2521(3) 0.0646(14) Uani 1 1 d U . .
H50A H 0.6908 0.1586 0.2368 0.078 Uiso 1 1 calc R . .
H50B H 0.7816 0.1610 0.2153 0.078 Uiso 1 1 calc R . .
C51 C 0.8339(4) 0.2313(3) 0.3127(3) 0.0537(12) Uani 1 1 d U . .
H51A H 0.9020 0.2329 0.3258 0.064 Uiso 1 1 calc R . .
H51B H 0.8382 0.2834 0.3007 0.064 Uiso 1 1 calc R . .
C52 C 0.8838(4) 0.3399(3) 0.6863(2) 0.0461(11) Uani 1 1 d U . .
C53 C 0.7921(3) 0.3313(3) 0.6268(2) 0.0405(10) Uani 1 1 d U . .
C54 C 0.7474(4) 0.2610(3) 0.5737(2) 0.0447(10) Uani 1 1 d U . .
H54 H 0.7774 0.2241 0.5754 0.054 Uiso 1 1 calc R . .
C55 C 0.5551(5) 0.0987(3) 0.4891(4) 0.087(2) Uani 1 1 d U . .
H55A H 0.5949 0.0957 0.5326 0.131 Uiso 1 1 calc R . .
H55B H 0.5305 0.0473 0.4563 0.131 Uiso 1 1 calc R . .
H55C H 0.4974 0.1071 0.4917 0.131 Uiso 1 1 calc R . .
C56 C 0.5649(4) 0.1821(3) 0.4068(3) 0.0535(12) Uani 1 1 d U . .
H56A H 0.5363 0.1320 0.3708 0.064 Uiso 1 1 calc R . .
H56B H 0.6132 0.2277 0.3956 0.064 Uiso 1 1 calc R . .
C57 C 0.5176(3) 0.2703(3) 0.4619(2) 0.0438(10) Uani 1 1 d U . .
C58 C 0.4609(3) 0.3146(3) 0.4602(2) 0.0442(10) Uani 1 1 d U . .
C59 C 0.5043(4) 0.3867(3) 0.5148(2) 0.0459(11) Uani 1 1 d U . .
C60 C 0.5983(3) 0.4142(3) 0.5653(2) 0.0422(10) Uani 1 1 d U . .
H60 H 0.6255 0.4640 0.5979 0.051 Uiso 1 1 calc R . .
C61 C 0.6532(3) 0.3670(3) 0.5675(2) 0.0371(9) Uani 1 1 d U . .
C62 C 0.7512(3) 0.3911(3) 0.6236(2) 0.0383(9) Uani 1 1 d U . .
C63 C 0.6123(3) 0.2939(3) 0.5171(2) 0.0405(10) Uani 1 1 d U . .
C64 C 0.3348(4) 0.3509(3) 0.3823(3) 0.0546(12) Uani 1 1 d U . .
H64A H 0.3934 0.3989 0.3817 0.066 Uiso 1 1 calc R . .
H64B H 0.3086 0.3702 0.4132 0.066 Uiso 1 1 calc R . .
C65 C 0.2515(4) 0.3133(4) 0.3121(3) 0.0624(14) Uani 1 1 d U . .
H65A H 0.2291 0.3550 0.2972 0.075 Uiso 1 1 calc R . .
H65B H 0.2791 0.2970 0.2808 0.075 Uiso 1 1 calc R . .
C66 C 0.0781(5) 0.2058(4) 0.2441(3) 0.096(2) Uani 1 1 d U . .
H66A H 0.0489 0.2447 0.2356 0.144 Uiso 1 1 calc R . .
H66B H 0.0256 0.1530 0.2428 0.144 Uiso 1 1 calc R . .
H66C H 0.1047 0.1979 0.2102 0.144 Uiso 1 1 calc R . .
C67 C 0.1979(4) 0.1773(4) 0.3362(3) 0.0673(14) Uani 1 1 d U . .
H67A H 0.2229 0.1572 0.3048 0.081 Uiso 1 1 calc R . .
H67B H 0.1401 0.1297 0.3379 0.081 Uiso 1 1 calc R . .
C68 C 0.2823(4) 0.2145(3) 0.4052(3) 0.0534(12) Uani 1 1 d U . .
H68A H 0.2556 0.2290 0.4377 0.064 Uiso 1 1 calc R . .
H68B H 0.3069 0.1734 0.4187 0.064 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O1 2.304(3) . ?
Ho1 O3 2.401(3) . ?
Ho1 O5 2.315(3) . ?
Ho1 O7 2.338(3) . ?
Ho1 O9 2.332(3) . ?
Ho1 O11 2.380(3) . ?
Ho1 O13 2.337(3) . ?
Ho1 O15 2.359(3) . ?
F1 C8 1.354(6) . ?
F2 C26 1.351(6) . ?
F3 C42 1.364(5) . ?
F4 C59 1.355(6) . ?
O1 C1 1.256(5) . ?
O2 C1 1.237(6) . ?
O3 C12 1.264(5) . ?
O4 C5 1.454(6) . ?
O4 C6 1.367(5) . ?
O5 C18 1.262(6) . ?
O6 C18 1.249(6) . ?
O7 C29 1.271(5) . ?
O8 C23 1.472(7) . ?
O8 C24 1.382(7) . ?
O9 C35 1.246(5) . ?
O10 C35 1.253(5) . ?
O11 C45 1.277(5) . ?
O12 C39 1.444(6) . ?
O12 C40 1.381(5) . ?
O13 C52 1.253(6) . ?
O14 C52 1.222(6) . ?
O15 C62 1.271(5) . ?
O16 C56 1.446(6) . ?
O16 C57 1.370(5) . ?
N1 N2 1.431(5) . ?
N1 C3 1.329(6) . ?
N1 C11 1.378(6) . ?
N2 C4 1.481(8) . ?
N2 C5 1.423(6) . ?
N3 C7 1.412(6) . ?
N3 C13 1.462(8) . ?
N3 C17 1.421(7) . ?
N4 C14 1.444(8) . ?
N4 C15 1.491(8) . ?
N4 C16 1.427(9) . ?
N5 N6 1.433(6) . ?
N5 C20 1.322(6) . ?
N5 C21 1.383(7) . ?
N6 C22 1.439(8) . ?
N6 C23 1.435(8) . ?
N7 C25 1.364(6) . ?
N7 C30 1.473(7) . ?
N7 C34 1.450(8) . ?
N8 C31 1.526(11) . ?
N8 C32 1.406(9) . ?
N8 C33 1.492(9) . ?
N9 N10 1.439(5) . ?
N9 C37 1.333(5) . ?
N9 C46 1.388(6) . ?
N10 C38 1.467(6) . ?
N10 C39 1.427(6) . ?
N11 C41 1.407(6) . ?
N11 C47 1.462(7) . ?
N11 C51 1.442(6) . ?
N12 C48 1.473(8) . ?
N12 C49 1.479(7) . ?
N12 C50 1.433(8) . ?
N13 N14 1.429(5) . ?
N13 C54 1.329(6) . ?
N13 C63 1.372(6) . ?
N14 C55 1.457(8) . ?
N14 C56 1.432(7) . ?
N15 C58 1.407(6) . ?
N15 C64 1.442(6) . ?
N15 C68 1.447(7) . ?
N16 H16 0.9100 . ?
N16 C65 1.473(7) . ?
N16 C66 1.479(6) . ?
N16 C67 1.477(7) . ?
C1 C2 1.498(6) . ?
C2 C3 1.374(6) . ?
C2 C12 1.431(7) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.369(7) . ?
C6 C11 1.416(6) . ?
C7 C8 1.416(6) . ?
C8 C9 1.355(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(7) . ?
C10 C11 1.408(6) . ?
C10 C12 1.474(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.497(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.522(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.504(7) . ?
C19 C20 1.381(7) . ?
C19 C29 1.399(7) . ?
C20 H20 0.9300 . ?
C21 C24 1.405(7) . ?
C21 C28 1.414(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.391(8) . ?
C25 C26 1.418(8) . ?
C26 C27 1.357(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(7) . ?
C28 C29 1.458(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.517(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.401(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.512(6) . ?
C36 C37 1.370(6) . ?
C36 C45 1.404(6) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.377(7) . ?
C40 C46 1.404(6) . ?
C41 C42 1.410(6) . ?
C42 C43 1.354(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.396(6) . ?
C44 C45 1.465(6) . ?
C44 C46 1.384(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.491(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.530(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.509(6) . ?
C53 C54 1.384(6) . ?
C53 C62 1.423(7) . ?
C54 H54 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.369(7) . ?
C57 C63 1.421(6) . ?
C58 C59 1.424(6) . ?
C59 C60 1.358(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.388(7) . ?
C61 C62 1.461(6) . ?
C61 C63 1.393(6) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.511(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.498(7) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 O3 71.71(10) . . ?
O1 Ho1 O5 141.42(10) . . ?
O1 Ho1 O7 79.93(11) . . ?
O1 Ho1 O9 113.17(11) . . ?
O1 Ho1 O11 72.41(10) . . ?
O1 Ho1 O13 78.13(11) . . ?
O1 Ho1 O15 141.87(10) . . ?
O5 Ho1 O3 76.30(11) . . ?
O5 Ho1 O7 72.33(12) . . ?
O5 Ho1 O9 78.93(12) . . ?
O5 Ho1 O11 143.24(10) . . ?
O5 Ho1 O13 116.82(12) . . ?
O5 Ho1 O15 74.95(11) . . ?
O7 Ho1 O3 77.15(12) . . ?
O7 Ho1 O11 142.21(11) . . ?
O7 Ho1 O15 112.11(11) . . ?
O9 Ho1 O3 76.74(11) . . ?
O9 Ho1 O7 144.85(11) . . ?
O9 Ho1 O11 71.57(10) . . ?
O9 Ho1 O13 140.33(10) . . ?
O9 Ho1 O15 78.42(10) . . ?
O11 Ho1 O3 116.23(11) . . ?
O13 Ho1 O3 140.34(11) . . ?
O13 Ho1 O7 72.66(12) . . ?
O13 Ho1 O11 76.79(11) . . ?
O13 Ho1 O15 72.03(11) . . ?
O15 Ho1 O3 144.95(11) . . ?
O15 Ho1 O11 78.01(10) . . ?
C1 O1 Ho1 137.1(3) . . ?
C12 O3 Ho1 132.9(3) . . ?
C6 O4 C5 112.2(3) . . ?
C18 O5 Ho1 138.1(3) . . ?
C29 O7 Ho1 127.5(3) . . ?
C24 O8 C23 109.9(4) . . ?
C35 O9 Ho1 139.3(3) . . ?
C45 O11 Ho1 127.1(3) . . ?
C40 O12 C39 111.1(3) . . ?
C52 O13 Ho1 136.6(3) . . ?
C62 O15 Ho1 131.3(3) . . ?
C57 O16 C56 111.5(3) . . ?
C3 N1 N2 119.1(4) . . ?
C3 N1 C11 121.2(4) . . ?
C11 N1 N2 119.5(4) . . ?
N1 N2 C4 108.2(4) . . ?
C5 N2 N1 107.2(4) . . ?
C5 N2 C4 114.4(4) . . ?
C7 N3 C13 115.6(5) . . ?
C7 N3 C17 122.7(4) . . ?
C17 N3 C13 111.2(4) . . ?
C14 N4 C15 111.0(5) . . ?
C16 N4 C14 108.7(5) . . ?
C16 N4 C15 111.3(7) . . ?
C20 N5 N6 118.8(5) . . ?
C20 N5 C21 121.4(4) . . ?
C21 N5 N6 119.8(4) . . ?
N5 N6 C22 110.9(4) . . ?
N5 N6 C23 108.2(5) . . ?
C23 N6 C22 113.8(5) . . ?
C25 N7 C30 121.5(5) . . ?
C25 N7 C34 123.0(5) . . ?
C34 N7 C30 113.1(4) . . ?
C32 N8 C31 110.5(8) . . ?
C32 N8 C33 111.8(6) . . ?
C33 N8 C31 107.1(6) . . ?
C37 N9 N10 118.9(4) . . ?
C37 N9 C46 121.8(4) . . ?
C46 N9 N10 119.1(3) . . ?
N9 N10 C38 110.3(3) . . ?
C39 N10 N9 108.0(3) . . ?
C39 N10 C38 114.0(4) . . ?
C41 N11 C47 119.9(4) . . ?
C41 N11 C51 116.7(4) . . ?
C51 N11 C47 112.3(4) . . ?
C48 N12 C49 111.5(5) . . ?
C50 N12 C48 109.6(5) . . ?
C50 N12 C49 110.2(5) . . ?
C54 N13 N14 118.6(4) . . ?
C54 N13 C63 121.1(4) . . ?
C63 N13 N14 119.9(4) . . ?
N13 N14 C55 109.7(5) . . ?
N13 N14 C56 107.4(4) . . ?
C56 N14 C55 113.6(4) . . ?
C58 N15 C64 119.3(4) . . ?
C58 N15 C68 114.8(4) . . ?
C64 N15 C68 112.4(4) . . ?
C65 N16 H16 107.5 . . ?
C65 N16 C66 110.8(5) . . ?
C65 N16 C67 109.2(4) . . ?
C66 N16 H16 107.5 . . ?
C67 N16 H16 107.5 . . ?
C67 N16 C66 113.9(4) . . ?
O1 C1 C2 118.6(4) . . ?
O2 C1 O1 123.8(4) . . ?
O2 C1 C2 117.6(4) . . ?
C3 C2 C1 116.1(4) . . ?
C3 C2 C12 119.7(4) . . ?
C12 C2 C1 124.3(4) . . ?
N1 C3 C2 123.4(5) . . ?
N1 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 H5A 109.0 . . ?
O4 C5 H5B 109.0 . . ?
N2 C5 O4 112.8(4) . . ?
N2 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
O4 C6 C7 119.1(4) . . ?
O4 C6 C11 119.7(4) . . ?
C7 C6 C11 121.2(4) . . ?
N3 C7 C8 124.5(5) . . ?
C6 C7 N3 119.2(4) . . ?
C6 C7 C8 116.2(4) . . ?
F1 C8 C7 118.6(4) . . ?
F1 C8 C9 118.3(4) . . ?
C9 C8 C7 123.1(5) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 117.6(4) . . ?
C9 C10 C12 123.2(4) . . ?
C11 C10 C12 119.2(4) . . ?
N1 C11 C6 119.6(4) . . ?
N1 C11 C10 120.0(4) . . ?
C10 C11 C6 120.4(5) . . ?
O3 C12 C2 124.4(4) . . ?
O3 C12 C10 119.0(4) . . ?
C2 C12 C10 116.5(4) . . ?
N3 C13 H13A 110.1 . . ?
N3 C13 H13B 110.1 . . ?
N3 C13 C14 108.0(6) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
N4 C14 C13 111.0(5) . . ?
N4 C14 H14A 109.4 . . ?
N4 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.2 . . ?
N4 C16 H16B 109.2 . . ?
N4 C16 C17 112.0(6) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
N3 C17 C16 110.3(5) . . ?
N3 C17 H17A 109.6 . . ?
N3 C17 H17B 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
O5 C18 C19 118.5(4) . . ?
O6 C18 O5 123.4(4) . . ?
O6 C18 C19 118.0(5) . . ?
C20 C19 C18 117.7(5) . . ?
C20 C19 C29 119.6(4) . . ?
C29 C19 C18 122.7(4) . . ?
N5 C20 C19 123.1(5) . . ?
N5 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
N5 C21 C24 120.1(5) . . ?
N5 C21 C28 119.0(4) . . ?
C24 C21 C28 120.9(5) . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C23 H23A 109.5 . . ?
O8 C23 H23B 109.5 . . ?
N6 C23 O8 110.8(5) . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
O8 C24 C21 119.1(5) . . ?
O8 C24 C25 119.7(5) . . ?
C25 C24 C21 121.2(5) . . ?
N7 C25 C24 121.3(6) . . ?
N7 C25 C26 123.4(6) . . ?
C24 C25 C26 115.3(5) . . ?
F2 C26 C25 118.1(5) . . ?
F2 C26 C27 117.6(5) . . ?
C27 C26 C25 124.3(6) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C21 C28 C29 119.2(5) . . ?
C27 C28 C21 117.9(4) . . ?
C27 C28 C29 122.9(5) . . ?
O7 C29 C19 126.0(4) . . ?
O7 C29 C28 116.4(5) . . ?
C19 C29 C28 117.6(4) . . ?
N7 C30 H30A 109.7 . . ?
N7 C30 H30B 109.7 . . ?
N7 C30 C31 109.8(5) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
N8 C31 H31A 110.4 . . ?
N8 C31 H31B 110.4 . . ?
C30 C31 N8 106.5(7) . . ?
C30 C31 H31A 110.4 . . ?
C30 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 H33A 108.8 . . ?
N8 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 N8 113.7(6) . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
N7 C34 H34A 108.6 . . ?
N7 C34 H34B 108.6 . . ?
C33 C34 N7 114.5(6) . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
O9 C35 O10 123.5(4) . . ?
O9 C35 C36 118.8(4) . . ?
O10 C35 C36 117.7(4) . . ?
C37 C36 C35 117.4(4) . . ?
C37 C36 C45 119.9(4) . . ?
C45 C36 C35 122.6(4) . . ?
N9 C37 C36 122.4(4) . . ?
N9 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O12 C39 H39A 109.1 . . ?
O12 C39 H39B 109.1 . . ?
N10 C39 O12 112.5(4) . . ?
N10 C39 H39A 109.1 . . ?
N10 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
O12 C40 C46 119.8(4) . . ?
C41 C40 O12 119.2(4) . . ?
C41 C40 C46 120.9(4) . . ?
N11 C41 C42 124.8(4) . . ?
C40 C41 N11 119.8(4) . . ?
C40 C41 C42 115.4(4) . . ?
F3 C42 C41 117.6(4) . . ?
C43 C42 F3 117.6(4) . . ?
C43 C42 C41 124.8(4) . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.1(4) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 C45 121.5(4) . . ?
C46 C44 C43 118.1(4) . . ?
C46 C44 C45 120.2(4) . . ?
O11 C45 C36 125.2(4) . . ?
O11 C45 C44 117.8(4) . . ?
C36 C45 C44 116.9(4) . . ?
N9 C46 C40 119.8(4) . . ?
C44 C46 N9 118.6(4) . . ?
C44 C46 C40 121.6(4) . . ?
N11 C47 H47A 109.7 . . ?
N11 C47 H47B 109.7 . . ?
N11 C47 C48 109.7(5) . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.7 . . ?
C48 C47 H47B 109.7 . . ?
N12 C48 C47 109.6(5) . . ?
N12 C48 H48A 109.8 . . ?
N12 C48 H48B 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
N12 C49 H49A 109.5 . . ?
N12 C49 H49B 109.5 . . ?
N12 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N12 C50 H50A 109.3 . . ?
N12 C50 H50B 109.3 . . ?
N12 C50 C51 111.5(5) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
N11 C51 C50 109.0(4) . . ?
N11 C51 H51A 109.9 . . ?
N11 C51 H51B 109.9 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O13 C52 C53 119.1(5) . . ?
O14 C52 O13 123.5(5) . . ?
O14 C52 C53 117.3(4) . . ?
C54 C53 C52 116.9(4) . . ?
C54 C53 C62 119.9(4) . . ?
C62 C53 C52 123.3(4) . . ?
N13 C54 C53 122.4(5) . . ?
N13 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
N14 C55 H55A 109.5 . . ?
N14 C55 H55B 109.5 . . ?
N14 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O16 C56 H56A 109.0 . . ?
O16 C56 H56B 109.0 . . ?
N14 C56 O16 113.1(5) . . ?
N14 C56 H56A 109.0 . . ?
N14 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
O16 C57 C63 119.5(4) . . ?
C58 C57 O16 119.5(4) . . ?
C58 C57 C63 121.0(4) . . ?
N15 C58 C59 124.4(4) . . ?
C57 C58 N15 119.2(4) . . ?
C57 C58 C59 116.4(4) . . ?
F4 C59 C58 117.8(4) . . ?
F4 C59 C60 118.4(4) . . ?
C60 C59 C58 123.7(5) . . ?
C59 C60 H60 120.5 . . ?
C59 C60 C61 119.1(4) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 C62 120.9(4) . . ?
C60 C61 C63 119.5(4) . . ?
C63 C61 C62 119.6(4) . . ?
O15 C62 C53 125.4(4) . . ?
O15 C62 C61 118.5(4) . . ?
C53 C62 C61 116.1(4) . . ?
N13 C63 C57 119.7(4) . . ?
N13 C63 C61 120.3(4) . . ?
C61 C63 C57 120.0(4) . . ?
N15 C64 H64A 109.7 . . ?
N15 C64 H64B 109.7 . . ?
N15 C64 C65 109.6(4) . . ?
H64A C64 H64B 108.2 . . ?
C65 C64 H64A 109.7 . . ?
C65 C64 H64B 109.7 . . ?
N16 C65 C64 110.6(5) . . ?
N16 C65 H65A 109.5 . . ?
N16 C65 H65B 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
N16 C66 H66A 109.5 . . ?
N16 C66 H66B 109.5 . . ?
N16 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N16 C67 H67A 109.3 . . ?
N16 C67 H67B 109.3 . . ?
N16 C67 C68 111.5(4) . . ?
H67A C67 H67B 108.0 . . ?
C68 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
N15 C68 C67 110.4(5) . . ?
N15 C68 H68A 109.6 . . ?
N15 C68 H68B 109.6 . . ?
C67 C68 H68A 109.6 . . ?
C67 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O1 C1 O2 144.5(4) . . . . ?
Ho1 O1 C1 C2 -36.8(7) . . . . ?
Ho1 O3 C12 C2 18.2(7) . . . . ?
Ho1 O3 C12 C10 -161.1(3) . . . . ?
Ho1 O5 C18 O6 176.6(4) . . . . ?
Ho1 O5 C18 C19 -7.6(9) . . . . ?
Ho1 O7 C29 C19 38.3(7) . . . . ?
Ho1 O7 C29 C28 -142.6(4) . . . . ?
Ho1 O9 C35 O10 175.3(3) . . . . ?
Ho1 O9 C35 C36 -3.6(7) . . . . ?
Ho1 O11 C45 C36 40.9(6) . . . . ?
Ho1 O11 C45 C44 -139.4(3) . . . . ?
Ho1 O13 C52 O14 157.0(5) . . . . ?
Ho1 O13 C52 C53 -24.6(7) . . . . ?
Ho1 O15 C62 C53 23.0(7) . . . . ?
Ho1 O15 C62 C61 -158.6(3) . . . . ?
F1 C8 C9 C10 -177.3(5) . . . . ?
F2 C26 C27 C28 174.3(5) . . . . ?
F3 C42 C43 C44 178.6(4) . . . . ?
F4 C59 C60 C61 172.7(4) . . . . ?
O1 Ho1 O3 C12 -26.5(4) . . . . ?
O1 Ho1 O5 C18 -18.9(6) . . . . ?
O1 Ho1 O7 C29 112.5(4) . . . . ?
O1 Ho1 O9 C35 85.1(4) . . . . ?
O1 Ho1 O11 C45 -163.8(4) . . . . ?
O1 Ho1 O13 C52 -120.0(5) . . . . ?
O1 Ho1 O15 C62 7.1(5) . . . . ?
O1 C1 C2 C3 -172.8(5) . . . . ?
O1 C1 C2 C12 7.1(7) . . . . ?
O2 C1 C2 C3 5.9(7) . . . . ?
O2 C1 C2 C12 -174.2(5) . . . . ?
O3 Ho1 O1 C1 38.3(5) . . . . ?
O3 Ho1 O5 C18 -53.5(5) . . . . ?
O3 Ho1 O7 C29 39.1(4) . . . . ?
O3 Ho1 O9 C35 148.2(5) . . . . ?
O3 Ho1 O11 C45 -105.3(3) . . . . ?
O3 Ho1 O13 C52 -160.9(4) . . . . ?
O3 Ho1 O15 C62 165.6(3) . . . . ?
O4 C6 C7 N3 -1.4(8) . . . . ?
O4 C6 C7 C8 175.8(5) . . . . ?
O4 C6 C11 N1 3.1(7) . . . . ?
O4 C6 C11 C10 -175.1(5) . . . . ?
O5 Ho1 O1 C1 2.8(6) . . . . ?
O5 Ho1 O3 C12 131.6(4) . . . . ?
O5 Ho1 O7 C29 -40.4(4) . . . . ?
O5 Ho1 O9 C35 -133.4(5) . . . . ?
O5 Ho1 O11 C45 -2.7(4) . . . . ?
O5 Ho1 O13 C52 97.9(5) . . . . ?
O5 Ho1 O15 C62 -158.5(4) . . . . ?
O5 C18 C19 C20 162.3(5) . . . . ?
O5 C18 C19 C29 -16.5(8) . . . . ?
O6 C18 C19 C20 -21.7(8) . . . . ?
O6 C18 C19 C29 159.5(6) . . . . ?
O7 Ho1 O1 C1 -41.4(5) . . . . ?
O7 Ho1 O3 C12 56.9(4) . . . . ?
O7 Ho1 O5 C18 27.2(5) . . . . ?
O7 Ho1 O9 C35 -168.8(4) . . . . ?
O7 Ho1 O11 C45 151.3(3) . . . . ?
O7 Ho1 O13 C52 157.0(5) . . . . ?
O7 Ho1 O15 C62 -95.2(4) . . . . ?
O8 C24 C25 N7 -1.9(8) . . . . ?
O8 C24 C25 C26 178.9(5) . . . . ?
O9 Ho1 O1 C1 104.4(5) . . . . ?
O9 Ho1 O3 C12 -146.8(4) . . . . ?
O9 Ho1 O5 C18 -132.3(6) . . . . ?
O9 Ho1 O7 C29 -3.8(5) . . . . ?
O9 Ho1 O11 C45 -41.0(3) . . . . ?
O9 Ho1 O13 C52 -7.9(5) . . . . ?
O9 Ho1 O15 C62 120.0(4) . . . . ?
O9 C35 C36 C37 158.5(4) . . . . ?
O9 C35 C36 C45 -18.1(6) . . . . ?
O10 C35 C36 C37 -20.4(6) . . . . ?
O10 C35 C36 C45 163.0(4) . . . . ?
O11 Ho1 O1 C1 164.6(5) . . . . ?
O11 Ho1 O3 C12 -85.4(4) . . . . ?
O11 Ho1 O5 C18 -169.2(5) . . . . ?
O11 Ho1 O7 C29 155.6(3) . . . . ?
O11 Ho1 O9 C35 24.4(4) . . . . ?
O11 Ho1 O13 C52 -45.6(5) . . . . ?
O11 Ho1 O15 C62 46.6(4) . . . . ?
O12 C40 C41 N11 -3.4(7) . . . . ?
O12 C40 C41 C42 178.4(4) . . . . ?
O12 C40 C46 N9 1.0(6) . . . . ?
O12 C40 C46 C44 179.9(4) . . . . ?
O13 Ho1 O1 C1 -115.6(5) . . . . ?
O13 Ho1 O3 C12 15.9(5) . . . . ?
O13 Ho1 O5 C18 86.4(6) . . . . ?
O13 Ho1 O7 C29 -166.9(4) . . . . ?
O13 Ho1 O9 C35 -14.4(5) . . . . ?
O13 Ho1 O11 C45 114.7(3) . . . . ?
O13 Ho1 O15 C62 -33.2(4) . . . . ?
O13 C52 C53 C54 172.2(4) . . . . ?
O13 C52 C53 C62 -7.8(7) . . . . ?
O14 C52 C53 C54 -9.3(7) . . . . ?
O14 C52 C53 C62 170.8(5) . . . . ?
O15 Ho1 O1 C1 -154.5(4) . . . . ?
O15 Ho1 O3 C12 167.2(4) . . . . ?
O15 Ho1 O5 C18 146.8(6) . . . . ?
O15 Ho1 O7 C29 -105.3(4) . . . . ?
O15 Ho1 O9 C35 -56.7(4) . . . . ?
O15 Ho1 O11 C45 40.6(3) . . . . ?
O15 Ho1 O13 C52 35.9(5) . . . . ?
O16 C57 C58 N15 0.4(7) . . . . ?
O16 C57 C58 C59 -177.6(4) . . . . ?
O16 C57 C63 N13 -5.1(7) . . . . ?
O16 C57 C63 C61 174.7(4) . . . . ?
N1 N2 C5 O4 61.1(5) . . . . ?
N2 N1 C3 C2 175.9(5) . . . . ?
N2 N1 C11 C6 5.7(7) . . . . ?
N2 N1 C11 C10 -176.1(4) . . . . ?
N3 C7 C8 F1 -2.3(9) . . . . ?
N3 C7 C8 C9 178.6(6) . . . . ?
N3 C13 C14 N4 61.1(7) . . . . ?
N4 C16 C17 N3 -55.3(7) . . . . ?
N5 N6 C23 O8 60.4(6) . . . . ?
N5 C21 C24 O8 -2.6(8) . . . . ?
N5 C21 C24 C25 178.5(5) . . . . ?
N5 C21 C28 C27 -177.6(5) . . . . ?
N5 C21 C28 C29 3.5(8) . . . . ?
N6 N5 C20 C19 175.0(5) . . . . ?
N6 N5 C21 C24 2.4(8) . . . . ?
N6 N5 C21 C28 -177.6(5) . . . . ?
N7 C25 C26 F2 7.3(8) . . . . ?
N7 C25 C26 C27 -173.7(6) . . . . ?
N7 C30 C31 N8 -61.5(7) . . . . ?
N8 C33 C34 N7 51.2(10) . . . . ?
N9 N10 C39 O12 60.6(4) . . . . ?
N10 N9 C37 C36 172.9(4) . . . . ?
N10 N9 C46 C40 3.4(6) . . . . ?
N10 N9 C46 C44 -175.5(4) . . . . ?
N11 C41 C42 F3 6.6(7) . . . . ?
N11 C41 C42 C43 -174.9(4) . . . . ?
N11 C47 C48 N12 58.8(6) . . . . ?
N12 C50 C51 N11 -56.2(6) . . . . ?
N13 N14 C56 O16 -60.3(5) . . . . ?
N14 N13 C54 C53 -177.4(4) . . . . ?
N14 N13 C63 C57 -1.4(7) . . . . ?
N14 N13 C63 C61 178.8(4) . . . . ?
N15 C58 C59 F4 7.3(7) . . . . ?
N15 C58 C59 C60 -175.2(5) . . . . ?
N15 C64 C65 N16 58.3(6) . . . . ?
N16 C67 C68 N15 -55.6(6) . . . . ?
C1 C2 C3 N1 -179.8(5) . . . . ?
C1 C2 C12 O3 -0.2(8) . . . . ?
C1 C2 C12 C10 179.1(4) . . . . ?
C3 N1 N2 C4 -88.0(6) . . . . ?
C3 N1 N2 C5 148.2(5) . . . . ?
C3 N1 C11 C6 -179.2(5) . . . . ?
C3 N1 C11 C10 -1.0(7) . . . . ?
C3 C2 C12 O3 179.7(5) . . . . ?
C3 C2 C12 C10 -1.0(7) . . . . ?
C4 N2 C5 O4 -58.9(6) . . . . ?
C5 O4 C6 C7 -160.8(5) . . . . ?
C5 O4 C6 C11 20.4(7) . . . . ?
C6 O4 C5 N2 -54.6(6) . . . . ?
C6 C7 C8 F1 -179.2(5) . . . . ?
C6 C7 C8 C9 1.6(9) . . . . ?
C7 N3 C13 C14 155.1(5) . . . . ?
C7 N3 C17 C16 -161.0(5) . . . . ?
C7 C6 C11 N1 -175.6(5) . . . . ?
C7 C6 C11 C10 6.2(8) . . . . ?
C7 C8 C9 C10 1.9(9) . . . . ?
C8 C9 C10 C11 -1.4(8) . . . . ?
C8 C9 C10 C12 177.6(5) . . . . ?
C9 C10 C11 N1 179.3(5) . . . . ?
C9 C10 C11 C6 -2.5(7) . . . . ?
C9 C10 C12 O3 1.1(7) . . . . ?
C9 C10 C12 C2 -178.3(5) . . . . ?
C11 N1 N2 C4 87.2(6) . . . . ?
C11 N1 N2 C5 -36.6(6) . . . . ?
C11 N1 C3 C2 0.7(8) . . . . ?
C11 C6 C7 N3 177.4(5) . . . . ?
C11 C6 C7 C8 -5.5(8) . . . . ?
C11 C10 C12 O3 -179.9(5) . . . . ?
C11 C10 C12 C2 0.7(7) . . . . ?
C12 C2 C3 N1 0.3(8) . . . . ?
C12 C10 C11 N1 0.2(7) . . . . ?
C12 C10 C11 C6 178.4(5) . . . . ?
C13 N3 C7 C6 -63.0(7) . . . . ?
C13 N3 C7 C8 120.2(6) . . . . ?
C13 N3 C17 C16 55.9(7) . . . . ?
C14 N4 C16 C17 56.6(7) . . . . ?
C15 N4 C14 C13 176.8(6) . . . . ?
C15 N4 C16 C17 179.0(6) . . . . ?
C16 N4 C14 C13 -60.5(8) . . . . ?
C17 N3 C7 C6 155.4(6) . . . . ?
C17 N3 C7 C8 -21.5(9) . . . . ?
C17 N3 C13 C14 -59.0(6) . . . . ?
C18 C19 C20 N5 -177.3(5) . . . . ?
C18 C19 C29 O7 0.0(9) . . . . ?
C18 C19 C29 C28 -179.1(5) . . . . ?
C20 N5 N6 C22 -83.3(6) . . . . ?
C20 N5 N6 C23 151.2(5) . . . . ?
C20 N5 C21 C24 -179.9(5) . . . . ?
C20 N5 C21 C28 0.1(8) . . . . ?
C20 C19 C29 O7 -178.7(5) . . . . ?
C20 C19 C29 C28 2.2(8) . . . . ?
C21 N5 N6 C22 94.5(6) . . . . ?
C21 N5 N6 C23 -31.1(6) . . . . ?
C21 N5 C20 C19 -2.7(9) . . . . ?
C21 C24 C25 N7 176.9(5) . . . . ?
C21 C24 C25 C26 -2.2(8) . . . . ?
C21 C28 C29 O7 176.2(5) . . . . ?
C21 C28 C29 C19 -4.6(7) . . . . ?
C22 N6 C23 O8 -63.5(7) . . . . ?
C23 O8 C24 C21 31.0(7) . . . . ?
C23 O8 C24 C25 -150.1(5) . . . . ?
C24 O8 C23 N6 -61.6(7) . . . . ?
C24 C21 C28 C27 2.4(8) . . . . ?
C24 C21 C28 C29 -176.5(5) . . . . ?
C24 C25 C26 F2 -173.6(5) . . . . ?
C24 C25 C26 C27 5.4(8) . . . . ?
C25 N7 C30 C31 -143.2(7) . . . . ?
C25 N7 C34 C33 149.1(7) . . . . ?
C25 C26 C27 C28 -4.7(9) . . . . ?
C26 C27 C28 C21 0.6(8) . . . . ?
C26 C27 C28 C29 179.4(5) . . . . ?
C27 C28 C29 O7 -2.6(8) . . . . ?
C27 C28 C29 C19 176.6(5) . . . . ?
C28 C21 C24 O8 177.4(5) . . . . ?
C28 C21 C24 C25 -1.5(9) . . . . ?
C29 C19 C20 N5 1.5(9) . . . . ?
C30 N7 C25 C24 46.9(9) . . . . ?
C30 N7 C25 C26 -134.0(6) . . . . ?
C30 N7 C34 C33 -48.2(8) . . . . ?
C31 N8 C33 C34 -58.7(10) . . . . ?
C32 N8 C31 C30 -175.6(7) . . . . ?
C32 N8 C33 C34 -179.9(9) . . . . ?
C33 N8 C31 C30 62.4(8) . . . . ?
C34 N7 C25 C24 -151.7(6) . . . . ?
C34 N7 C25 C26 27.3(10) . . . . ?
C34 N7 C30 C31 53.8(8) . . . . ?
C35 C36 C37 N9 -176.0(4) . . . . ?
C35 C36 C45 O11 -1.9(7) . . . . ?
C35 C36 C45 C44 178.3(4) . . . . ?
C37 N9 N10 C38 -81.8(5) . . . . ?
C37 N9 N10 C39 153.1(4) . . . . ?
C37 N9 C46 C40 177.1(4) . . . . ?
C37 N9 C46 C44 -1.9(6) . . . . ?
C37 C36 C45 O11 -178.5(4) . . . . ?
C37 C36 C45 C44 1.8(6) . . . . ?
C38 N10 C39 O12 -62.3(5) . . . . ?
C39 O12 C40 C41 -157.9(4) . . . . ?
C39 O12 C40 C46 25.0(6) . . . . ?
C40 O12 C39 N10 -57.7(5) . . . . ?
C40 C41 C42 F3 -175.3(4) . . . . ?
C40 C41 C42 C43 3.2(7) . . . . ?
C41 N11 C47 C48 159.0(5) . . . . ?
C41 N11 C51 C50 -160.5(4) . . . . ?
C41 C40 C46 N9 -176.0(4) . . . . ?
C41 C40 C46 C44 2.9(7) . . . . ?
C41 C42 C43 C44 0.2(7) . . . . ?
C42 C43 C44 C45 172.9(4) . . . . ?
C42 C43 C44 C46 -2.1(6) . . . . ?
C43 C44 C45 O11 0.9(6) . . . . ?
C43 C44 C45 C36 -179.4(4) . . . . ?
C43 C44 C46 N9 179.6(4) . . . . ?
C43 C44 C46 C40 0.7(6) . . . . ?
C45 C36 C37 N9 0.8(7) . . . . ?
C45 C44 C46 N9 4.5(6) . . . . ?
C45 C44 C46 C40 -174.5(4) . . . . ?
C46 N9 N10 C38 92.1(4) . . . . ?
C46 N9 N10 C39 -33.1(5) . . . . ?
C46 N9 C37 C36 -0.8(6) . . . . ?
C46 C40 C41 N11 173.6(4) . . . . ?
C46 C40 C41 C42 -4.6(7) . . . . ?
C46 C44 C45 O11 175.8(4) . . . . ?
C46 C44 C45 C36 -4.4(6) . . . . ?
C47 N11 C41 C40 -148.2(5) . . . . ?
C47 N11 C41 C42 29.8(7) . . . . ?
C47 N11 C51 C50 55.4(6) . . . . ?
C48 N12 C50 C51 58.7(6) . . . . ?
C49 N12 C48 C47 177.7(5) . . . . ?
C49 N12 C50 C51 -178.3(5) . . . . ?
C50 N12 C48 C47 -60.0(6) . . . . ?
C51 N11 C41 C40 70.6(6) . . . . ?
C51 N11 C41 C42 -111.4(6) . . . . ?
C51 N11 C47 C48 -58.2(6) . . . . ?
C52 C53 C54 N13 176.4(5) . . . . ?
C52 C53 C62 O15 7.4(7) . . . . ?
C52 C53 C62 C61 -171.0(4) . . . . ?
C54 N13 N14 C55 82.2(6) . . . . ?
C54 N13 N14 C56 -154.0(5) . . . . ?
C54 N13 C63 C57 -174.6(5) . . . . ?
C54 N13 C63 C61 5.7(7) . . . . ?
C54 C53 C62 O15 -172.5(4) . . . . ?
C54 C53 C62 C61 9.1(7) . . . . ?
C55 N14 C56 O16 61.1(6) . . . . ?
C56 O16 C57 C58 159.1(5) . . . . ?
C56 O16 C57 C63 -21.1(6) . . . . ?
C57 O16 C56 N14 55.9(5) . . . . ?
C57 C58 C59 F4 -174.9(5) . . . . ?
C57 C58 C59 C60 2.7(8) . . . . ?
C58 N15 C64 C65 163.4(5) . . . . ?
C58 N15 C68 C67 -162.7(4) . . . . ?
C58 C57 C63 N13 174.7(5) . . . . ?
C58 C57 C63 C61 -5.5(7) . . . . ?
C58 C59 C60 C61 -4.9(8) . . . . ?
C59 C60 C61 C62 -175.6(4) . . . . ?
C59 C60 C61 C63 1.8(7) . . . . ?
C60 C61 C62 O15 -8.7(7) . . . . ?
C60 C61 C62 C53 169.8(4) . . . . ?
C60 C61 C63 N13 -177.0(4) . . . . ?
C60 C61 C63 C57 3.3(7) . . . . ?
C62 C53 C54 N13 -3.6(7) . . . . ?
C62 C61 C63 N13 0.4(7) . . . . ?
C62 C61 C63 C57 -179.4(4) . . . . ?
C63 N13 N14 C55 -91.2(5) . . . . ?
C63 N13 N14 C56 32.7(6) . . . . ?
C63 N13 C54 C53 -4.1(7) . . . . ?
C63 C57 C58 N15 -179.5(5) . . . . ?
C63 C57 C58 C59 2.6(7) . . . . ?
C63 C61 C62 O15 174.0(4) . . . . ?
C63 C61 C62 C53 -7.5(6) . . . . ?
C64 N15 C58 C57 -147.4(5) . . . . ?
C64 N15 C58 C59 30.4(7) . . . . ?
C64 N15 C68 C67 56.6(6) . . . . ?
C65 N16 C67 C68 56.5(6) . . . . ?
C66 N16 C65 C64 176.1(5) . . . . ?
C66 N16 C67 C68 -179.0(5) . . . . ?
C67 N16 C65 C64 -57.6(6) . . . . ?
C68 N15 C58 C57 74.8(6) . . . . ?
C68 N15 C58 C59 -107.4(6) . . . . ?
C68 N15 C64 C65 -57.8(6) . . . . ?


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

data_0720-lyc-xyj050729aaa
_database_code_depnum_ccdc_archive 'CCDC 2296220'
loop_
_audit_author_name
_audit_author_address
'Yan-cheng Liu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H75 Er F4 N12 O16'
_chemical_formula_sum            'C72 H73 Er F4 N12 O16'
_chemical_formula_weight         1605.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.9930(7)
_cell_length_b                   15.1576(7)
_cell_length_c                   20.8128(6)
_cell_angle_alpha                103.479(3)
_cell_angle_beta                 108.075(4)
_cell_angle_gamma                93.355(4)
_cell_volume                     4039.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5351
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9291
_cell_measurement_theta_min      2.9799
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1642
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.1538
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36977
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.986
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -6.00   21.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3334   98.0000 -145.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega  -59.00  -32.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3334   98.0000 -145.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00   53.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -98.0000  108.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega  -35.00   49.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3334   57.0000   30.0000 168

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   25.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3334  -99.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega  -54.00   44.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -38.0000   90.0000 196

#__ type_ start__ end____ width___ exp.time_
  7 omega  -50.00   44.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -38.0000 -180.0000 188

#__ type_ start__ end____ width___ exp.time_
  8 omega  -20.00   61.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -99.0000  -34.0000 162
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0473112000
_diffrn_orient_matrix_UB_12      -0.0112938000
_diffrn_orient_matrix_UB_13      -0.0027538000
_diffrn_orient_matrix_UB_21      0.0205433000
_diffrn_orient_matrix_UB_22      0.0471058000
_diffrn_orient_matrix_UB_23      0.0124939000
_diffrn_orient_matrix_UB_31      0.0155199000
_diffrn_orient_matrix_UB_32      -0.0040464000
_diffrn_orient_matrix_UB_33      0.0349047000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9800
_reflns_number_total             16445
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.517
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         16445
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0905P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.2037
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C73
 1.45 with sigma of 0.02
 C73-C25 = C73-C02X
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N4A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) = Uanis(N4A)
Uanis(C23) = Uanis(C02X)
Uanis(C24) = Uanis(C73)
4. Others
 Sof(C02X)=Sof(C02{)=Sof(H02{)=Sof(H25C)=Sof(H25D)=Sof(C73)=Sof(H73A)=
 Sof(H73B)=Sof(H73C)=Sof(N4)=1-FVAR(1)
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(H25A)=
 Sof(H25B)=Sof(N4A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 N3(H3A), N6(H6), N9(H9), N12(H12)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B),
 C25(H25A,H25B), C25(H25C,H25D), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B),
  C36(H36A,H36B), C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C53(H53A,
 H53B), C54(H54A,H54B), C66(H66A,H66B), C67(H67A,H67B), C70(H70A,H70B),
 C71(H71A,H71B)
5.c Aromatic/amide H refined with riding coordinates:
 C02{(H02{), C3(H3), C10(H10), C22(H22), C29(H29), C39(H39), C44(H44),
 C58(H58), C62(H62), C68(H68)
5.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C34(H34A,H34B,
 H34C), C49(H49A,H49B,H49C), C52(H52A,H52B,H52C), C69(H69A,H69B,H69C), C72(H72A,
 H72B,H72C), C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3465(6) 0.4693(5) 0.9085(4) 0.0411(18) Uani 1 1 d . . . . .
C2 C 0.3863(6) 0.5625(5) 0.9589(3) 0.0387(18) Uani 1 1 d . . . . .
C02X C 0.152(2) 0.8402(15) 0.9755(12) 0.055(4) Uani 0.375(7) 1 d D . P A 2
C02{ C 0.1712(19) 0.8465(17) 0.9164(12) 0.045(6) Uani 0.375(7) 1 d . . P A 2
H02{ H 0.191614 0.902238 0.909845 0.054 Uiso 0.375(7) 1 calc R U P A 2
C3 C 0.3998(6) 0.5682(6) 1.0298(3) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.384060 0.515144 1.041844 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4338(5) 0.6452(5) 1.0798(3) 0.0337(17) Uani 1 1 d . . . . .
C5 C 0.3536(10) 0.6760(12) 1.1651(6) 0.136(6) Uani 1 1 d . . . . .
H5A H 0.354001 0.739300 1.164927 0.204 Uiso 1 1 calc R U . . .
H5B H 0.356047 0.669834 1.210422 0.204 Uiso 1 1 calc R U . . .
H5C H 0.292740 0.640573 1.130248 0.204 Uiso 1 1 calc R U . . .
C6 C 0.5382(8) 0.6990(8) 1.1972(4) 0.084(3) Uani 1 1 d . . . . .
H6A H 0.594145 0.675895 1.183512 0.101 Uiso 1 1 calc R U . . .
H6B H 0.548876 0.696552 1.245077 0.101 Uiso 1 1 calc R U . . .
C7 C 0.5169(7) 0.8021(7) 1.1229(4) 0.062(3) Uani 1 1 d . . . . .
C8 C 0.5480(7) 0.8829(6) 1.1120(4) 0.056(2) Uani 1 1 d . . . . .
C9 C 0.5347(7) 0.8822(6) 1.0412(4) 0.060(2) Uani 1 1 d . . . . .
C10 C 0.4910(6) 0.8073(6) 0.9865(4) 0.050(2) Uani 1 1 d . . . . .
H10 H 0.485008 0.809956 0.941211 0.060 Uiso 1 1 calc R U . . .
C11 C 0.4552(6) 0.7265(6) 0.9979(3) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.4690(6) 0.7234(6) 1.0667(4) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.4089(6) 0.6432(6) 0.9407(3) 0.0402(19) Uani 1 1 d . . . . .
C14 C 0.6874(7) 0.9603(6) 1.2204(4) 0.059(2) Uani 1 1 d . . . . .
H14A H 0.740918 0.974080 1.202224 0.071 Uiso 1 1 calc R U . . .
H14B H 0.691329 0.899762 1.228176 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7021(8) 1.0288(6) 1.2875(4) 0.065(3) Uani 1 1 d . . . . .
H15A H 0.768630 1.028720 1.320412 0.078 Uiso 1 1 calc R U . . .
H15B H 0.651547 1.012260 1.307290 0.078 Uiso 1 1 calc R U . . .
C16 C 0.7095(8) 1.1938(6) 1.3426(4) 0.071(3) Uani 1 1 d . . . . .
H16A H 0.657890 1.181768 1.362195 0.106 Uiso 1 1 calc R U . . .
H16B H 0.706034 1.252497 1.332729 0.106 Uiso 1 1 calc R U . . .
H16C H 0.775065 1.193708 1.375533 0.106 Uiso 1 1 calc R U . . .
C17 C 0.5966(7) 1.1221(6) 1.2252(4) 0.066(3) Uani 1 1 d . . . . .
H17A H 0.593104 1.182743 1.217541 0.079 Uiso 1 1 calc R U . . .
H17B H 0.542354 1.108393 1.242674 0.079 Uiso 1 1 calc R U . . .
C18 C 0.5810(7) 1.0526(6) 1.1560(4) 0.061(3) Uani 1 1 d . . . . .
H18A H 0.514860 1.053127 1.122808 0.074 Uiso 1 1 calc R U . . .
H18B H 0.632470 1.067696 1.136508 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1603(6) 0.6756(5) 0.8850(3) 0.0401(18) Uani 1 1 d . . . . .
C20 C 0.1575(8) 0.7586(6) 0.8635(4) 0.066(3) Uani 1 1 d . . . . .
C21 C 0.1866(6) 0.7701(6) 0.8036(4) 0.046(2) Uani 1 1 d . . . . .
C22 C 0.0966(18) 0.8225(13) 0.8902(9) 0.081(6) Uani 0.625(7) 1 d . . P A 1
H22 H 0.077759 0.868521 0.868048 0.097 Uiso 0.625(7) 1 calc R U P A 1
C23 C 0.0663(13) 0.8194(9) 0.9441(7) 0.055(4) Uani 0.625(7) 1 d . . P A 1
C24 C -0.101(2) 0.8460(19) 0.9248(14) 0.162(9) Uani 0.625(7) 1 d . U P A 1
H24A H -0.110785 0.835406 0.875740 0.243 Uiso 0.625(7) 1 calc R U P A 1
H24B H -0.143863 0.889269 0.937506 0.243 Uiso 0.625(7) 1 calc R U P A 1
H24C H -0.118495 0.789295 0.934336 0.243 Uiso 0.625(7) 1 calc R U P A 1
C25 C 0.0526(12) 0.9075(7) 1.0471(6) 0.117(5) Uani 1 1 d D . . . .
H25A H 0.122192 0.936306 1.060553 0.140 Uiso 0.625(7) 1 calc R U P A 1
H25B H 0.015673 0.952466 1.066784 0.140 Uiso 0.625(7) 1 calc R U P A 1
H25C H 0.054530 0.963267 1.082022 0.140 Uiso 0.375(7) 1 calc R U P A 2
H25D H -0.011049 0.898930 1.008964 0.140 Uiso 0.375(7) 1 calc R U P A 2
C26 C 0.0813(10) 0.7576(7) 1.0453(5) 0.093(4) Uani 1 1 d . . . . .
C27 C 0.0887(6) 0.6840(6) 1.0731(4) 0.051(2) Uani 1 1 d . . . . .
C28 C 0.1150(6) 0.6068(6) 1.0358(4) 0.047(2) Uani 1 1 d . . . . .
C29 C 0.1402(6) 0.6032(6) 0.9769(4) 0.047(2) Uani 1 1 d . . . . .
H29 H 0.161309 0.550385 0.955799 0.056 Uiso 1 1 calc R U . . .
C30 C 0.1347(6) 0.6770(5) 0.9483(4) 0.0439(19) Uani 1 1 d . . . . .
C31 C 0.1100(12) 0.7562(8) 0.9838(6) 0.108(5) Uani 1 1 d . . . . .
C32 C 0.0931(8) 0.7608(7) 1.1948(4) 0.073(3) Uani 1 1 d . . . . .
H32A H 0.135687 0.809385 1.189220 0.088 Uiso 1 1 calc R U . . .
H32B H 0.131105 0.743097 1.236256 0.088 Uiso 1 1 calc R U . . .
C33 C -0.0002(9) 0.7958(7) 1.2044(5) 0.077(3) Uani 1 1 d . . . . .
H33A H -0.033925 0.820629 1.165678 0.092 Uiso 1 1 calc R U . . .
H33B H 0.018403 0.844731 1.247342 0.092 Uiso 1 1 calc R U . . .
C34 C -0.1711(9) 0.7482(8) 1.2136(6) 0.088(3) Uani 1 1 d . . . . .
H34A H -0.157760 0.798163 1.254750 0.132 Uiso 1 1 calc R U . . .
H34B H -0.211995 0.697487 1.216984 0.132 Uiso 1 1 calc R U . . .
H34C H -0.206719 0.767415 1.172888 0.132 Uiso 1 1 calc R U . . .
C35 C -0.0930(7) 0.6411(6) 1.1457(4) 0.060(2) Uani 1 1 d . . . . .
H35A H -0.131364 0.658391 1.104097 0.073 Uiso 1 1 calc R U . . .
H35B H -0.133614 0.590367 1.150287 0.073 Uiso 1 1 calc R U . . .
C36 C 0.0038(7) 0.6118(7) 1.1381(5) 0.065(3) Uani 1 1 d . . . . .
H36A H 0.038452 0.588702 1.177615 0.078 Uiso 1 1 calc R U . . .
H36B H -0.011780 0.562159 1.095843 0.078 Uiso 1 1 calc R U . . .
C37 C 0.4201(6) 0.5951(6) 0.6826(4) 0.0427(19) Uani 1 1 d . . . . .
C38 C 0.4012(6) 0.4947(5) 0.6421(4) 0.0389(18) Uani 1 1 d . . . . .
C39 C 0.4330(6) 0.4718(6) 0.5844(4) 0.047(2) Uani 1 1 d . . . . .
H39 H 0.462176 0.518869 0.571729 0.056 Uiso 1 1 calc R U . . .
C40 C 0.4243(5) 0.3871(4) 0.5465(3) 0.0294(16) Uani 1 1 d . . . . .
C41 C 0.3827(6) 0.3136(5) 0.5620(4) 0.0402(18) Uani 1 1 d . . . . .
C42 C 0.3457(5) 0.3297(5) 0.6180(3) 0.0358(17) Uani 1 1 d . . . . .
C43 C 0.3512(5) 0.4231(6) 0.6589(3) 0.0386(18) Uani 1 1 d . . . . .
C44 C 0.3018(6) 0.2522(6) 0.6318(4) 0.046(2) Uani 1 1 d . . . . .
H44 H 0.275160 0.260164 0.668149 0.056 Uiso 1 1 calc R U . . .
C45 C 0.2988(6) 0.1689(6) 0.5931(4) 0.047(2) Uani 1 1 d . . . . .
C46 C 0.3393(6) 0.1492(6) 0.5372(4) 0.049(2) Uani 1 1 d . . . . .
C47 C 0.3833(6) 0.2238(6) 0.5234(4) 0.0444(19) Uani 1 1 d . . . . .
C48 C 0.4979(8) 0.2892(7) 0.4801(5) 0.067(3) Uani 1 1 d . . . . .
H48A H 0.555878 0.296297 0.522193 0.081 Uiso 1 1 calc R U . . .
H48B H 0.522179 0.278453 0.440458 0.081 Uiso 1 1 calc R U . . .
C49 C 0.3639(8) 0.3668(8) 0.4252(5) 0.080(3) Uani 1 1 d . . . . .
H49A H 0.324177 0.307580 0.411607 0.120 Uiso 1 1 calc R U . . .
H49B H 0.384667 0.375737 0.387041 0.120 Uiso 1 1 calc R U . . .
H49C H 0.323951 0.413377 0.437015 0.120 Uiso 1 1 calc R U . . .
C50 C 0.3345(9) -0.0184(6) 0.5243(5) 0.074(3) Uani 1 1 d . . . . .
H50A H 0.265921 -0.034308 0.523546 0.089 Uiso 1 1 calc R U . . .
H50B H 0.379683 -0.004142 0.572492 0.089 Uiso 1 1 calc R U . . .
C51 C 0.3647(8) -0.0964(7) 0.4809(5) 0.079(3) Uani 1 1 d . . . . .
H51A H 0.435696 -0.081802 0.486436 0.094 Uiso 1 1 calc R U . . .
H51B H 0.358184 -0.149682 0.498333 0.094 Uiso 1 1 calc R U . . .
C52 C 0.3454(10) -0.1967(7) 0.3683(5) 0.102(4) Uani 1 1 d . . . . .
H52A H 0.417977 -0.184619 0.381394 0.153 Uiso 1 1 calc R U . . .
H52B H 0.315117 -0.202124 0.319172 0.153 Uiso 1 1 calc R U . . .
H52C H 0.326959 -0.252845 0.378215 0.153 Uiso 1 1 calc R U . . .
C53 C 0.3094(9) -0.0403(7) 0.3836(5) 0.083(3) Uani 1 1 d . . . . .
H53A H 0.266106 -0.056549 0.334852 0.100 Uiso 1 1 calc R U . . .
H53B H 0.378017 -0.022335 0.385242 0.100 Uiso 1 1 calc R U . . .
C54 C 0.2759(9) 0.0374(7) 0.4220(4) 0.074(3) Uani 1 1 d . . . . .
H54A H 0.205287 0.022286 0.417338 0.089 Uiso 1 1 calc R U . . .
H54B H 0.281452 0.089471 0.403053 0.089 Uiso 1 1 calc R U . . .
C55 C 0.1337(6) 0.4903(5) 0.6031(3) 0.0384(18) Uani 1 1 d . . . . .
C56 C 0.0805(5) 0.4102(6) 0.6076(3) 0.0411(19) Uani 1 1 d . . . . .
C57 C 0.0711(6) 0.4000(6) 0.6740(4) 0.045(2) Uani 1 1 d . . . . .
C58 C 0.0388(5) 0.3389(6) 0.5495(3) 0.0414(18) Uani 1 1 d . . . . .
H58 H 0.003753 0.287563 0.553534 0.050 Uiso 1 1 calc R U . . .
C59 C 0.0456(5) 0.3388(4) 0.4861(3) 0.0252(14) Uani 1 1 d . . . . .
C60 C 0.0953(5) 0.4124(6) 0.4767(3) 0.0393(19) Uani 1 1 d . . . . .
C61 C 0.1377(5) 0.4916(5) 0.5335(3) 0.0363(17) Uani 1 1 d . . . . .
C62 C 0.1873(6) 0.5657(6) 0.5222(4) 0.051(2) Uani 1 1 d . . . . .
H62 H 0.215004 0.618390 0.558730 0.061 Uiso 1 1 calc R U . . .
C63 C 0.1959(6) 0.5622(7) 0.4583(4) 0.054(2) Uani 1 1 d . . . . .
C64 C 0.1566(6) 0.4846(6) 0.3995(4) 0.050(2) Uani 1 1 d . . . . .
C65 C 0.1057(6) 0.4118(6) 0.4107(4) 0.046(2) Uani 1 1 d . . . . .
C66 C -0.0146(8) 0.2821(6) 0.3653(4) 0.062(3) Uani 1 1 d . . . . .
H66A H -0.038175 0.226901 0.326828 0.074 Uiso 1 1 calc R U . . .
H66B H -0.070304 0.317860 0.362328 0.074 Uiso 1 1 calc R U . . .
C67 C 0.2567(12) 0.5389(10) 0.3324(6) 0.127(5) Uani 1 1 d . . . . .
H67A H 0.311996 0.557070 0.376833 0.152 Uiso 1 1 calc R U . . .
H67B H 0.233167 0.593537 0.319880 0.152 Uiso 1 1 calc R U . . .
C68 C 0.2922(12) 0.4771(14) 0.2722(7) 0.167(8) Uani 1 1 d . . . . .
H68 H 0.354211 0.455084 0.278880 0.200 Uiso 1 1 calc R U . . .
C69 C 0.2449(14) 0.4178(11) 0.1519(7) 0.168(9) Uani 1 1 d . . . . .
H69A H 0.306499 0.451220 0.153521 0.253 Uiso 1 1 calc R U . . .
H69B H 0.192165 0.415617 0.108825 0.253 Uiso 1 1 calc R U . . .
H69C H 0.255931 0.356620 0.154357 0.253 Uiso 1 1 calc R U . . .
C70 C 0.1289(13) 0.4099(11) 0.2144(6) 0.130(6) Uani 1 1 d . . . . .
H70A H 0.148601 0.352106 0.222524 0.156 Uiso 1 1 calc R U . . .
H70B H 0.075169 0.395987 0.169353 0.156 Uiso 1 1 calc R U . . .
C71 C 0.0844(9) 0.4549(8) 0.2715(5) 0.090(4) Uani 1 1 d . . . . .
H71A H 0.056555 0.509656 0.262460 0.108 Uiso 1 1 calc R U . . .
H71B H 0.031572 0.412635 0.273819 0.108 Uiso 1 1 calc R U . . .
C72 C 0.0938(8) 0.1993(7) 0.4376(4) 0.074(3) Uani 1 1 d . . . . .
H72A H 0.152599 0.232093 0.434811 0.112 Uiso 1 1 calc R U . . .
H72B H 0.071794 0.143757 0.400343 0.112 Uiso 1 1 calc R U . . .
H72C H 0.110561 0.184708 0.481878 0.112 Uiso 1 1 calc R U . . .
C73 C 0.133(3) 1.0039(17) 0.991(2) 0.162(9) Uani 0.375(7) 1 d D U P A 2
H73A H 0.198358 1.041215 1.007975 0.243 Uiso 0.375(7) 1 calc R U P A 2
H73B H 0.085146 1.038530 1.005651 0.243 Uiso 0.375(7) 1 calc R U P A 2
H73C H 0.110785 0.985005 0.940333 0.243 Uiso 0.375(7) 1 calc R U P A 2
Er1 Er 0.26798(3) 0.56260(3) 0.77389(2) 0.03960(14) Uani 1 1 d . . . . .
F1 F 0.5777(5) 0.9552(4) 1.0285(2) 0.0836(18) Uani 1 1 d . . . . .
F2 F 0.1240(5) 0.5341(4) 1.0618(3) 0.093(2) Uani 1 1 d . . . . .
F3 F 0.2530(4) 0.0980(3) 0.6059(3) 0.0735(16) Uani 1 1 d . . . . .
F4 F 0.2408(5) 0.6382(4) 0.4503(3) 0.093(2) Uani 1 1 d . . . . .
N1 N 0.4405(7) 0.6435(5) 1.1497(3) 0.074(3) Uani 1 1 d . . . . .
N2 N 0.5882(6) 0.9611(5) 1.1689(3) 0.062(2) Uani 1 1 d . . . . .
N4A N 0.0054(13) 0.8825(11) 0.9657(8) 0.089(4) Uani 0.625(7) 1 d . U P A 1
N3 N 0.6933(5) 1.1221(5) 1.2773(3) 0.0530(18) Uani 1 1 d . . . . .
H3A H 0.746375 1.137159 1.258427 0.064 Uiso 1 1 calc R U . . .
N4 N 0.141(2) 0.9219(16) 1.0182(12) 0.089(4) Uani 0.375(7) 1 d D U P A 2
N5 N 0.0690(6) 0.6836(5) 1.1347(3) 0.064(2) Uani 1 1 d . . . . .
N6 N -0.0724(6) 0.7195(5) 1.2079(4) 0.060(2) Uani 1 1 d . . . . .
H6 H -0.038440 0.698919 1.249451 0.072 Uiso 1 1 calc R U . . .
N7 N 0.4521(6) 0.3726(5) 0.4849(3) 0.0500(18) Uani 1 1 d . . . . .
N8 N 0.3396(6) 0.0609(5) 0.4966(3) 0.0558(19) Uani 1 1 d . . . . .
N9 N 0.3080(7) -0.1187(6) 0.4098(4) 0.077(2) Uani 1 1 d . . . . .
H9 H 0.237488 -0.138856 0.404502 0.092 Uiso 1 1 calc R U . . .
N10 N 0.0120(5) 0.2565(5) 0.4309(3) 0.0536(19) Uani 1 1 d . . . . .
N11 N 0.1718(6) 0.4776(6) 0.3365(3) 0.068(2) Uani 1 1 d . . . . .
N12 N 0.2156(11) 0.4624(8) 0.2096(5) 0.110(4) Uani 1 1 d . . . . .
H12 H 0.196965 0.521934 0.203251 0.133 Uiso 1 1 calc R U . . .
O1 O 0.3925(4) 0.6499(4) 0.8781(2) 0.0510(14) Uani 1 1 d . . . . .
O2 O 0.3158(4) 0.4641(4) 0.8430(2) 0.0437(13) Uani 1 1 d . . . . .
O3 O 0.3458(5) 0.4019(4) 0.9321(3) 0.0654(18) Uani 1 1 d . . . . .
O4 O 0.5322(7) 0.7961(5) 1.1916(3) 0.096(3) Uani 1 1 d . . . . .
O5 O 0.1775(4) 0.6028(4) 0.8524(2) 0.0447(13) Uani 1 1 d . . . . .
O6 O 0.2220(4) 0.7054(4) 0.7722(2) 0.0419(13) Uani 1 1 d . . . . .
O7 O 0.1713(5) 0.8440(4) 0.7862(3) 0.0558(15) Uani 1 1 d . . . . .
O8 O 0.0526(12) 0.8332(7) 1.0776(5) 0.207(7) Uani 1 1 d . . . . .
O9 O 0.3139(4) 0.4332(4) 0.7079(2) 0.0422(13) Uani 1 1 d . . . . .
O10 O 0.3948(4) 0.6163(3) 0.7375(2) 0.0420(13) Uani 1 1 d . . . . .
O11 O 0.4621(5) 0.6503(4) 0.6618(3) 0.073(2) Uani 1 1 d . . . . .
O12 O 0.4257(5) 0.2102(4) 0.4719(3) 0.0655(17) Uani 1 1 d . . . . .
O13 O 0.1790(4) 0.5597(4) 0.6542(2) 0.0499(14) Uani 1 1 d . . . . .
O14 O 0.1231(4) 0.4537(4) 0.7314(2) 0.0472(14) Uani 1 1 d . . . . .
O15 O 0.0077(5) 0.3340(4) 0.6712(3) 0.0687(18) Uani 1 1 d . . . . .
O16 O 0.0660(5) 0.3331(4) 0.3570(2) 0.0607(17) 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
C1 C2 1.504(10) . ?
C1 O2 1.278(8) . ?
C1 O3 1.232(9) . ?
C2 C3 1.411(9) . ?
C2 C13 1.407(10) . ?
C02X C02{ 1.36(3) . ?
C02X C31 1.44(3) . ?
C02X N4 1.39(3) . ?
C02{ H02{ 0.9300 . ?
C02{ C20 1.48(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.316(10) . ?
C4 C12 1.374(11) . ?
C4 N1 1.433(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 N1 1.436(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N1 1.482(12) . ?
C6 O4 1.508(12) . ?
C7 C8 1.367(12) . ?
C7 C12 1.418(11) . ?
C7 O4 1.404(9) . ?
C8 C9 1.424(10) . ?
C8 N2 1.406(10) . ?
C9 C10 1.358(11) . ?
C9 F1 1.347(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(11) . ?
C11 C12 1.398(10) . ?
C11 C13 1.468(10) . ?
C13 O1 1.281(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.482(11) . ?
C14 N2 1.469(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 N3 1.485(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 N3 1.474(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.517(11) . ?
C17 N3 1.447(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N2 1.476(10) . ?
C19 C20 1.429(11) . ?
C19 C30 1.463(10) . ?
C19 O5 1.233(8) . ?
C20 C21 1.471(10) . ?
C20 C22 1.452(18) . ?
C21 O6 1.261(9) . ?
C21 O7 1.264(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.326(19) . ?
C23 C31 1.449(16) . ?
C23 N4A 1.405(18) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 N4A 1.47(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C25 H25D 0.9700 . ?
C25 N4A 1.559(18) . ?
C25 N4 1.57(3) . ?
C25 O8 1.416(12) . ?
C26 C27 1.366(12) . ?
C26 C31 1.451(12) . ?
C26 O8 1.337(11) . ?
C27 C28 1.383(11) . ?
C27 N5 1.393(9) . ?
C28 C29 1.367(9) . ?
C28 F2 1.334(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(10) . ?
C30 C31 1.379(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.490(13) . ?
C32 N5 1.434(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 N6 1.519(12) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 N6 1.504(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.493(12) . ?
C35 N6 1.477(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 N5 1.409(11) . ?
C37 C38 1.521(10) . ?
C37 O10 1.274(8) . ?
C37 O11 1.226(9) . ?
C38 C39 1.384(9) . ?
C38 C43 1.424(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.319(9) . ?
C40 C41 1.376(10) . ?
C40 N7 1.424(8) . ?
C41 C42 1.394(9) . ?
C41 C47 1.412(10) . ?
C42 C43 1.456(10) . ?
C42 C44 1.422(11) . ?
C43 O9 1.267(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.320(10) . ?
C45 C46 1.426(10) . ?
C45 F3 1.340(9) . ?
C46 C47 1.386(11) . ?
C46 N8 1.408(10) . ?
C47 O12 1.360(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 N7 1.447(10) . ?
C48 O12 1.462(11) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 N7 1.435(11) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.480(13) . ?
C50 N8 1.456(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 N9 1.394(11) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 N9 1.515(12) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.451(13) . ?
C53 N9 1.420(12) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 N8 1.477(10) . ?
C55 C56 1.425(11) . ?
C55 C61 1.471(9) . ?
C55 O13 1.274(8) . ?
C56 C57 1.471(9) . ?
C56 C58 1.360(10) . ?
C57 O14 1.247(8) . ?
C57 O15 1.276(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.351(9) . ?
C59 C60 1.365(10) . ?
C59 N10 1.423(8) . ?
C60 C61 1.419(10) . ?
C60 C65 1.422(10) . ?
C61 C62 1.390(11) . ?
C62 H62 0.9300 . ?
C62 C63 1.361(10) . ?
C63 C64 1.420(11) . ?
C63 F4 1.348(10) . ?
C64 C65 1.382(12) . ?
C64 N11 1.375(10) . ?
C65 O16 1.377(9) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N10 1.452(10) . ?
C66 O16 1.406(11) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.609(18) . ?
C67 N11 1.501(15) . ?
C68 H68 0.9300 . ?
C68 N12 1.366(16) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 N12 1.424(13) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.548(15) . ?
C70 N12 1.455(18) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 N11 1.466(12) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 N10 1.468(11) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C73 N4 1.481(17) . ?
Er1 O1 2.353(5) . ?
Er1 O2 2.295(5) . ?
Er1 O5 2.357(5) . ?
Er1 O6 2.298(5) . ?
Er1 O9 2.363(5) . ?
Er1 O10 2.312(5) . ?
Er1 O13 2.403(4) . ?
Er1 O14 2.330(5) . ?
N3 H3A 0.9800 . ?
N6 H6 0.9800 . ?
N9 H9 0.9800 . ?
N12 H12 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 C2 117.9(7) . . ?
O3 C1 C2 118.8(6) . . ?
O3 C1 O2 123.3(7) . . ?
C3 C2 C1 116.1(7) . . ?
C13 C2 C1 125.5(6) . . ?
C13 C2 C3 118.4(7) . . ?
C02{ C02X C31 123.3(19) . . ?
C02{ C02X N4 116.0(19) . . ?
N4 C02X C31 117.5(18) . . ?
C02X C02{ H02{ 122.3 . . ?
C02X C02{ C20 115(2) . . ?
C20 C02{ H02{ 122.3 . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(7) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C12 121.1(6) . . ?
C3 C4 N1 118.1(7) . . ?
C12 C4 N1 120.6(6) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H6A C6 H6B 108.6 . . ?
N1 C6 H6A 110.3 . . ?
N1 C6 H6B 110.3 . . ?
N1 C6 O4 107.0(8) . . ?
O4 C6 H6A 110.3 . . ?
O4 C6 H6B 110.3 . . ?
C8 C7 C12 122.0(7) . . ?
C8 C7 O4 119.5(7) . . ?
O4 C7 C12 118.5(8) . . ?
C7 C8 C9 116.2(8) . . ?
C7 C8 N2 120.0(7) . . ?
N2 C8 C9 123.8(8) . . ?
C10 C9 C8 123.1(8) . . ?
F1 C9 C8 118.6(8) . . ?
F1 C9 C10 117.9(7) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(7) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 118.6(7) . . ?
C10 C11 C13 122.5(6) . . ?
C12 C11 C13 118.8(7) . . ?
C4 C12 C7 120.0(7) . . ?
C4 C12 C11 120.2(7) . . ?
C11 C12 C7 119.8(8) . . ?
C2 C13 C11 117.8(6) . . ?
O1 C13 C2 125.2(7) . . ?
O1 C13 C11 117.0(7) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
N2 C14 H14A 109.6 . . ?
N2 C14 H14B 109.6 . . ?
N2 C14 C15 110.4(8) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 N3 111.2(6) . . ?
H15A C15 H15B 108.0 . . ?
N3 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
N3 C17 H17A 109.2 . . ?
N3 C17 H17B 109.2 . . ?
N3 C17 C18 112.2(7) . . ?
C17 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
N2 C18 C17 108.3(7) . . ?
N2 C18 H18A 110.0 . . ?
N2 C18 H18B 110.0 . . ?
C20 C19 C30 116.7(7) . . ?
O5 C19 C20 124.8(7) . . ?
O5 C19 C30 118.4(7) . . ?
C19 C20 C02{ 118.9(12) . . ?
C19 C20 C21 123.4(7) . . ?
C19 C20 C22 115.5(10) . . ?
C21 C20 C02{ 112.2(13) . . ?
C22 C20 C21 118.7(9) . . ?
O6 C21 C20 118.2(7) . . ?
O6 C21 O7 125.0(7) . . ?
O7 C21 C20 116.7(7) . . ?
C20 C22 H22 117.9 . . ?
C23 C22 C20 124.2(14) . . ?
C23 C22 H22 117.9 . . ?
C22 C23 C31 116.1(12) . . ?
C22 C23 N4A 120.8(13) . . ?
N4A C23 C31 122.7(11) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4A C24 H24A 109.5 . . ?
N4A C24 H24B 109.5 . . ?
N4A C24 H24C 109.5 . . ?
H25A C25 H25B 107.5 . . ?
H25C C25 H25D 107.4 . . ?
N4A C25 H25A 108.4 . . ?
N4A C25 H25B 108.4 . . ?
N4 C25 H25C 108.2 . . ?
N4 C25 H25D 108.2 . . ?
O8 C25 H25A 108.4 . . ?
O8 C25 H25B 108.4 . . ?
O8 C25 H25C 108.2 . . ?
O8 C25 H25D 108.2 . . ?
O8 C25 N4A 115.5(11) . . ?
O8 C25 N4 116.3(13) . . ?
C27 C26 C31 120.6(9) . . ?
O8 C26 C27 119.3(8) . . ?
O8 C26 C31 120.0(9) . . ?
C26 C27 C28 116.4(7) . . ?
C26 C27 N5 123.3(8) . . ?
C28 C27 N5 120.4(8) . . ?
C29 C28 C27 123.8(8) . . ?
F2 C28 C27 117.9(7) . . ?
F2 C28 C29 118.1(7) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(7) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C19 122.5(7) . . ?
C29 C30 C31 117.8(7) . . ?
C31 C30 C19 119.6(8) . . ?
C02X C31 C26 119.6(12) . . ?
C23 C31 C26 115.7(10) . . ?
C30 C31 C02X 115.7(12) . . ?
C30 C31 C23 117.8(9) . . ?
C30 C31 C26 120.2(9) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
N5 C32 H32A 109.3 . . ?
N5 C32 H32B 109.3 . . ?
N5 C32 C33 111.6(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 N6 110.7(8) . . ?
H33A C33 H33B 108.1 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
N6 C35 H35A 109.5 . . ?
N6 C35 H35B 109.5 . . ?
N6 C35 C36 110.8(8) . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
N5 C36 C35 112.6(9) . . ?
N5 C36 H36A 109.1 . . ?
N5 C36 H36B 109.1 . . ?
O10 C37 C38 118.3(7) . . ?
O11 C37 C38 117.8(6) . . ?
O11 C37 O10 123.9(8) . . ?
C39 C38 C37 117.8(7) . . ?
C39 C38 C43 118.0(7) . . ?
C43 C38 C37 124.2(6) . . ?
C38 C39 H39 118.2 . . ?
C40 C39 C38 123.6(7) . . ?
C40 C39 H39 118.2 . . ?
C39 C40 C41 121.8(6) . . ?
C39 C40 N7 118.6(6) . . ?
C41 C40 N7 119.5(6) . . ?
C40 C41 C42 118.9(7) . . ?
C40 C41 C47 119.3(6) . . ?
C42 C41 C47 121.6(7) . . ?
C41 C42 C43 120.0(7) . . ?
C41 C42 C44 117.3(7) . . ?
C44 C42 C43 122.7(6) . . ?
C38 C43 C42 117.4(6) . . ?
O9 C43 C38 125.7(7) . . ?
O9 C43 C42 116.9(7) . . ?
C42 C44 H44 119.9 . . ?
C45 C44 C42 120.2(7) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 124.2(8) . . ?
C44 C45 F3 118.3(7) . . ?
F3 C45 C46 117.5(7) . . ?
C47 C46 C45 116.5(7) . . ?
C47 C46 N8 118.4(7) . . ?
N8 C46 C45 125.2(8) . . ?
C46 C47 C41 120.0(7) . . ?
O12 C47 C41 120.3(7) . . ?
O12 C47 C46 119.7(7) . . ?
H48A C48 H48B 108.0 . . ?
N7 C48 H48A 109.3 . . ?
N7 C48 H48B 109.3 . . ?
N7 C48 O12 111.5(7) . . ?
O12 C48 H48A 109.3 . . ?
O12 C48 H48B 109.3 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C49 H49A 109.5 . . ?
N7 C49 H49B 109.5 . . ?
N7 C49 H49C 109.5 . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
N8 C50 H50A 109.9 . . ?
N8 C50 H50B 109.9 . . ?
N8 C50 C51 109.1(8) . . ?
C50 C51 H51A 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
N9 C51 C50 114.3(9) . . ?
N9 C51 H51A 108.7 . . ?
N9 C51 H51B 108.7 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N9 C52 H52A 109.5 . . ?
N9 C52 H52B 109.5 . . ?
N9 C52 H52C 109.5 . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
N9 C53 H53A 108.8 . . ?
N9 C53 H53B 108.8 . . ?
N9 C53 C54 113.7(9) . . ?
C53 C54 H54A 109.9 . . ?
C53 C54 H54B 109.9 . . ?
C53 C54 N8 109.1(8) . . ?
H54A C54 H54B 108.3 . . ?
N8 C54 H54A 109.9 . . ?
N8 C54 H54B 109.9 . . ?
C56 C55 C61 116.8(6) . . ?
O13 C55 C56 125.5(6) . . ?
O13 C55 C61 117.8(7) . . ?
C55 C56 C57 122.2(6) . . ?
C58 C56 C55 119.8(7) . . ?
C58 C56 C57 118.0(7) . . ?
O14 C57 C56 121.6(7) . . ?
O14 C57 O15 120.8(6) . . ?
O15 C57 C56 117.7(6) . . ?
C56 C58 H58 118.3 . . ?
C59 C58 C56 123.4(8) . . ?
C59 C58 H58 118.3 . . ?
C58 C59 C60 121.0(6) . . ?
C58 C59 N10 119.1(7) . . ?
C60 C59 N10 119.4(6) . . ?
C59 C60 C61 119.7(6) . . ?
C59 C60 C65 121.4(7) . . ?
C61 C60 C65 118.8(8) . . ?
C60 C61 C55 119.1(7) . . ?
C62 C61 C55 122.4(7) . . ?
C62 C61 C60 118.4(6) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 120.9(8) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 C64 123.5(8) . . ?
F4 C63 C62 117.6(8) . . ?
F4 C63 C64 118.9(7) . . ?
C65 C64 C63 115.4(7) . . ?
N11 C64 C63 123.9(8) . . ?
N11 C64 C65 120.6(8) . . ?
C64 C65 C60 123.0(7) . . ?
O16 C65 C60 117.5(8) . . ?
O16 C65 C64 119.5(7) . . ?
H66A C66 H66B 107.7 . . ?
N10 C66 H66A 108.8 . . ?
N10 C66 H66B 108.8 . . ?
O16 C66 H66A 108.8 . . ?
O16 C66 H66B 108.8 . . ?
O16 C66 N10 113.9(7) . . ?
H67A C67 H67B 108.9 . . ?
C68 C67 H67A 110.9 . . ?
C68 C67 H67B 110.9 . . ?
N11 C67 H67A 110.9 . . ?
N11 C67 H67B 110.9 . . ?
N11 C67 C68 104.1(12) . . ?
C67 C68 H68 125.8 . . ?
N12 C68 C67 108.4(12) . . ?
N12 C68 H68 125.8 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N12 C69 H69A 109.5 . . ?
N12 C69 H69B 109.5 . . ?
N12 C69 H69C 109.5 . . ?
H70A C70 H70B 107.3 . . ?
C71 C70 H70A 108.0 . . ?
C71 C70 H70B 108.0 . . ?
N12 C70 H70A 108.0 . . ?
N12 C70 H70B 108.0 . . ?
N12 C70 C71 117.0(12) . . ?
C70 C71 H71A 111.0 . . ?
C70 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
N11 C71 C70 103.9(9) . . ?
N11 C71 H71A 111.0 . . ?
N11 C71 H71B 111.0 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N10 C72 H72A 109.5 . . ?
N10 C72 H72B 109.5 . . ?
N10 C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N4 C73 H73A 109.5 . . ?
N4 C73 H73B 109.5 . . ?
N4 C73 H73C 109.5 . . ?
O1 Er1 O5 76.07(18) . . ?
O1 Er1 O9 117.59(18) . . ?
O1 Er1 O13 143.63(19) . . ?
O2 Er1 O1 73.94(18) . . ?
O2 Er1 O5 78.83(17) . . ?
O2 Er1 O6 144.52(15) . . ?
O2 Er1 O9 71.77(16) . . ?
O2 Er1 O10 114.12(18) . . ?
O2 Er1 O13 140.20(18) . . ?
O2 Er1 O14 78.59(19) . . ?
O5 Er1 O9 141.25(18) . . ?
O5 Er1 O13 115.68(18) . . ?
O6 Er1 O1 80.82(18) . . ?
O6 Er1 O5 71.08(16) . . ?
O6 Er1 O9 143.36(15) . . ?
O6 Er1 O10 82.35(17) . . ?
O6 Er1 O13 72.13(17) . . ?
O6 Er1 O14 109.71(19) . . ?
O9 Er1 O13 75.99(17) . . ?
O10 Er1 O1 75.69(17) . . ?
O10 Er1 O5 143.74(17) . . ?
O10 Er1 O9 73.21(17) . . ?
O10 Er1 O13 76.99(18) . . ?
O10 Er1 O14 139.86(15) . . ?
O14 Er1 O1 142.65(17) . . ?
O14 Er1 O5 74.15(17) . . ?
O14 Er1 O9 75.72(18) . . ?
O14 Er1 O13 71.28(18) . . ?
C4 N1 C5 110.2(8) . . ?
C4 N1 C6 107.0(7) . . ?
C5 N1 C6 113.5(9) . . ?
C8 N2 C14 117.3(7) . . ?
C8 N2 C18 119.0(6) . . ?
C14 N2 C18 110.4(7) . . ?
C23 N4A C24 108.2(17) . . ?
C23 N4A C25 102.7(12) . . ?
C24 N4A C25 125.6(16) . . ?
C15 N3 H3A 107.2 . . ?
C16 N3 C15 113.7(6) . . ?
C16 N3 H3A 107.2 . . ?
C17 N3 C15 110.0(7) . . ?
C17 N3 C16 111.3(7) . . ?
C17 N3 H3A 107.2 . . ?
C02X N4 C25 110.8(19) . . ?
C02X N4 C73 118(2) . . ?
C73 N4 C25 109.9(18) . . ?
C27 N5 C32 125.1(8) . . ?
C27 N5 C36 121.5(7) . . ?
C36 N5 C32 112.2(7) . . ?
C33 N6 H6 107.8 . . ?
C34 N6 C33 114.0(8) . . ?
C34 N6 H6 107.8 . . ?
C35 N6 C33 109.6(6) . . ?
C35 N6 C34 109.5(8) . . ?
C35 N6 H6 107.8 . . ?
C40 N7 C48 106.2(6) . . ?
C40 N7 C49 109.7(7) . . ?
C49 N7 C48 112.8(8) . . ?
C46 N8 C50 120.5(7) . . ?
C46 N8 C54 116.5(7) . . ?
C50 N8 C54 109.9(7) . . ?
C51 N9 C52 111.4(8) . . ?
C51 N9 C53 110.3(9) . . ?
C51 N9 H9 107.9 . . ?
C52 N9 H9 107.9 . . ?
C53 N9 C52 111.2(9) . . ?
C53 N9 H9 107.9 . . ?
C59 N10 C66 107.4(6) . . ?
C59 N10 C72 109.0(6) . . ?
C66 N10 C72 111.5(7) . . ?
C64 N11 C67 120.0(8) . . ?
C64 N11 C71 119.7(8) . . ?
C71 N11 C67 111.8(8) . . ?
C68 N12 C69 112.3(13) . . ?
C68 N12 C70 107.1(11) . . ?
C68 N12 H12 108.4 . . ?
C69 N12 C70 112.2(13) . . ?
C69 N12 H12 108.4 . . ?
C70 N12 H12 108.4 . . ?
C13 O1 Er1 128.4(5) . . ?
C1 O2 Er1 136.8(5) . . ?
C7 O4 C6 111.7(7) . . ?
C19 O5 Er1 134.9(5) . . ?
C21 O6 Er1 143.3(5) . . ?
C26 O8 C25 115.1(8) . . ?
C43 O9 Er1 132.2(5) . . ?
C37 O10 Er1 136.0(5) . . ?
C47 O12 C48 112.1(6) . . ?
C55 O13 Er1 128.0(5) . . ?
C57 O14 Er1 137.1(5) . . ?
C65 O16 C66 112.3(6) . . ?

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
C1 C2 C3 C4 -179.8(7) . . . . ?
C1 C2 C13 C11 -175.0(7) . . . . ?
C1 C2 C13 O1 4.7(13) . . . . ?
C2 C1 O2 Er1 -17.6(11) . . . . ?
C2 C3 C4 C12 -7.3(13) . . . . ?
C2 C3 C4 N1 177.5(8) . . . . ?
C2 C13 O1 Er1 27.7(11) . . . . ?
C02X C02{ C20 C19 -21(3) . . . . ?
C02X C02{ C20 C21 -176.0(18) . . . . ?
C02{ C02X C31 C26 -173(2) . . . . ?
C02{ C02X C31 C30 30(3) . . . . ?
C02{ C02X N4 C25 139(2) . . . . ?
C02{ C02X N4 C73 11(4) . . . . ?
C02{ C20 C21 O6 148.9(12) . . . . ?
C02{ C20 C21 O7 -33.0(15) . . . . ?
C3 C2 C13 C11 6.3(11) . . . . ?
C3 C2 C13 O1 -174.0(7) . . . . ?
C3 C4 C12 C7 -172.0(8) . . . . ?
C3 C4 C12 C11 9.8(13) . . . . ?
C3 C4 N1 C5 -98.5(11) . . . . ?
C3 C4 N1 C6 137.6(9) . . . . ?
C7 C8 C9 C10 1.9(15) . . . . ?
C7 C8 C9 F1 -170.0(9) . . . . ?
C7 C8 N2 C14 68.5(12) . . . . ?
C7 C8 N2 C18 -154.3(9) . . . . ?
C8 C7 C12 C4 -176.3(9) . . . . ?
C8 C7 C12 C11 2.0(15) . . . . ?
C8 C7 O4 C6 -154.6(9) . . . . ?
C8 C9 C10 C11 1.1(15) . . . . ?
C9 C8 N2 C14 -113.1(10) . . . . ?
C9 C8 N2 C18 24.0(14) . . . . ?
C9 C10 C11 C12 -2.5(13) . . . . ?
C9 C10 C11 C13 -179.0(8) . . . . ?
C10 C11 C12 C4 179.4(8) . . . . ?
C10 C11 C12 C7 1.1(13) . . . . ?
C10 C11 C13 C2 172.6(8) . . . . ?
C10 C11 C13 O1 -7.1(12) . . . . ?
C11 C13 O1 Er1 -152.6(5) . . . . ?
C12 C4 N1 C5 86.3(12) . . . . ?
C12 C4 N1 C6 -37.5(12) . . . . ?
C12 C7 C8 C9 -3.4(15) . . . . ?
C12 C7 C8 N2 175.1(8) . . . . ?
C12 C7 O4 C6 25.7(13) . . . . ?
C12 C11 C13 C2 -3.9(11) . . . . ?
C12 C11 C13 O1 176.4(7) . . . . ?
C13 C2 C3 C4 -0.9(12) . . . . ?
C13 C11 C12 C4 -4.0(12) . . . . ?
C13 C11 C12 C7 177.7(8) . . . . ?
C14 C15 N3 C16 -178.7(8) . . . . ?
C14 C15 N3 C17 55.7(10) . . . . ?
C15 C14 N2 C8 -159.8(8) . . . . ?
C15 C14 N2 C18 59.6(10) . . . . ?
C17 C18 N2 C8 161.7(8) . . . . ?
C17 C18 N2 C14 -58.4(10) . . . . ?
C18 C17 N3 C15 -56.4(10) . . . . ?
C18 C17 N3 C16 176.7(8) . . . . ?
C19 C20 C21 O6 -4.7(14) . . . . ?
C19 C20 C21 O7 173.4(9) . . . . ?
C19 C20 C22 C23 17(3) . . . . ?
C19 C30 C31 C02X -26(2) . . . . ?
C19 C30 C31 C23 27.2(19) . . . . ?
C19 C30 C31 C26 178.0(11) . . . . ?
C20 C19 C30 C29 -176.2(8) . . . . ?
C20 C19 C30 C31 -0.2(14) . . . . ?
C20 C19 O5 Er1 27.1(12) . . . . ?
C20 C21 O6 Er1 -2.7(13) . . . . ?
C20 C22 C23 C31 9(3) . . . . ?
C20 C22 C23 N4A -178.4(18) . . . . ?
C21 C20 C22 C23 -179.6(17) . . . . ?
C22 C20 C21 O6 -166.5(13) . . . . ?
C22 C20 C21 O7 11.5(17) . . . . ?
C22 C23 C31 C26 176.2(17) . . . . ?
C22 C23 C31 C30 -32(2) . . . . ?
C22 C23 N4A C24 87(2) . . . . ?
C22 C23 N4A C25 -138.3(18) . . . . ?
C26 C27 C28 C29 4.7(14) . . . . ?
C26 C27 C28 F2 179.3(9) . . . . ?
C26 C27 N5 C32 -36.2(15) . . . . ?
C26 C27 N5 C36 130.1(12) . . . . ?
C27 C26 C31 C02X -148.3(17) . . . . ?
C27 C26 C31 C23 158.3(14) . . . . ?
C27 C26 C31 C30 7(2) . . . . ?
C27 C26 O8 C25 176.6(13) . . . . ?
C27 C28 C29 C30 -4.0(13) . . . . ?
C28 C27 N5 C32 145.3(10) . . . . ?
C28 C27 N5 C36 -48.4(13) . . . . ?
C28 C29 C30 C19 -179.5(8) . . . . ?
C28 C29 C30 C31 4.4(14) . . . . ?
C29 C30 C31 C02X 150.3(15) . . . . ?
C29 C30 C31 C23 -156.6(12) . . . . ?
C29 C30 C31 C26 -5.8(18) . . . . ?
C30 C19 C20 C02{ 24.5(17) . . . . ?
C30 C19 C20 C21 176.4(8) . . . . ?
C30 C19 C20 C22 -21.1(16) . . . . ?
C30 C19 O5 Er1 -156.8(5) . . . . ?
C31 C02X C02{ C20 -7(3) . . . . ?
C31 C02X N4 C25 -21(3) . . . . ?
C31 C02X N4 C73 -149(3) . . . . ?
C31 C23 N4A C24 -101(2) . . . . ?
C31 C23 N4A C25 33(2) . . . . ?
C31 C26 C27 C28 -6.0(18) . . . . ?
C31 C26 C27 N5 175.4(11) . . . . ?
C31 C26 O8 C25 0(2) . . . . ?
C32 C33 N6 C34 -176.8(8) . . . . ?
C32 C33 N6 C35 -53.7(10) . . . . ?
C33 C32 N5 C27 110.8(10) . . . . ?
C33 C32 N5 C36 -56.6(11) . . . . ?
C35 C36 N5 C27 -110.8(9) . . . . ?
C35 C36 N5 C32 57.1(11) . . . . ?
C36 C35 N6 C33 53.6(10) . . . . ?
C36 C35 N6 C34 179.3(8) . . . . ?
C37 C38 C39 C40 177.6(7) . . . . ?
C37 C38 C43 C42 -175.7(6) . . . . ?
C37 C38 C43 O9 1.8(12) . . . . ?
C38 C37 O10 Er1 -33.2(11) . . . . ?
C38 C39 C40 C41 -0.4(12) . . . . ?
C38 C39 C40 N7 174.9(7) . . . . ?
C38 C43 O9 Er1 18.0(11) . . . . ?
C39 C38 C43 C42 5.6(10) . . . . ?
C39 C38 C43 O9 -176.8(7) . . . . ?
C39 C40 C41 C42 2.2(11) . . . . ?
C39 C40 C41 C47 -174.5(7) . . . . ?
C39 C40 N7 C48 143.8(8) . . . . ?
C39 C40 N7 C49 -94.0(9) . . . . ?
C40 C41 C42 C43 0.1(11) . . . . ?
C40 C41 C42 C44 179.1(7) . . . . ?
C40 C41 C47 C46 -178.3(8) . . . . ?
C40 C41 C47 O12 0.8(12) . . . . ?
C41 C40 N7 C48 -40.7(10) . . . . ?
C41 C40 N7 C49 81.5(9) . . . . ?
C41 C42 C43 C38 -4.0(10) . . . . ?
C41 C42 C43 O9 178.3(6) . . . . ?
C41 C42 C44 C45 1.1(11) . . . . ?
C41 C47 O12 C48 21.1(11) . . . . ?
C42 C41 C47 C46 5.0(12) . . . . ?
C42 C41 C47 O12 -175.9(7) . . . . ?
C42 C43 O9 Er1 -164.5(4) . . . . ?
C42 C44 C45 C46 1.3(13) . . . . ?
C42 C44 C45 F3 -177.2(7) . . . . ?
C43 C38 C39 C40 -3.7(12) . . . . ?
C43 C42 C44 C45 -179.9(7) . . . . ?
C44 C42 C43 C38 177.1(7) . . . . ?
C44 C42 C43 O9 -0.7(10) . . . . ?
C44 C45 C46 C47 -0.6(13) . . . . ?
C44 C45 C46 N8 178.0(8) . . . . ?
C45 C46 C47 C41 -2.5(12) . . . . ?
C45 C46 C47 O12 178.4(7) . . . . ?
C45 C46 N8 C50 -23.9(13) . . . . ?
C45 C46 N8 C54 113.4(10) . . . . ?
C46 C47 O12 C48 -159.8(8) . . . . ?
C47 C41 C42 C43 176.8(7) . . . . ?
C47 C41 C42 C44 -4.3(11) . . . . ?
C47 C46 N8 C50 154.7(9) . . . . ?
C47 C46 N8 C54 -68.0(11) . . . . ?
C50 C51 N9 C52 178.0(10) . . . . ?
C50 C51 N9 C53 54.0(13) . . . . ?
C51 C50 N8 C46 -164.3(8) . . . . ?
C51 C50 N8 C54 55.9(11) . . . . ?
C53 C54 N8 C46 161.2(9) . . . . ?
C53 C54 N8 C50 -57.2(11) . . . . ?
C54 C53 N9 C51 -55.0(13) . . . . ?
C54 C53 N9 C52 -179.0(9) . . . . ?
C55 C56 C57 O14 -12.3(13) . . . . ?
C55 C56 C57 O15 167.9(8) . . . . ?
C55 C56 C58 C59 0.7(12) . . . . ?
C55 C61 C62 C63 175.2(7) . . . . ?
C56 C55 C61 C60 -4.2(10) . . . . ?
C56 C55 C61 C62 -180.0(7) . . . . ?
C56 C55 O13 Er1 34.5(11) . . . . ?
C56 C57 O14 Er1 -15.6(13) . . . . ?
C56 C58 C59 C60 -0.5(11) . . . . ?
C56 C58 C59 N10 171.3(7) . . . . ?
C57 C56 C58 C59 -177.5(7) . . . . ?
C58 C56 C57 O14 165.9(8) . . . . ?
C58 C56 C57 O15 -13.9(12) . . . . ?
C58 C59 C60 C61 -2.1(11) . . . . ?
C58 C59 C60 C65 178.0(7) . . . . ?
C58 C59 N10 C66 155.4(7) . . . . ?
C58 C59 N10 C72 -83.6(9) . . . . ?
C59 C60 C61 C55 4.5(10) . . . . ?
C59 C60 C61 C62 -179.6(7) . . . . ?
C59 C60 C65 C64 -179.2(8) . . . . ?
C59 C60 C65 O16 -1.8(11) . . . . ?
C60 C59 N10 C66 -32.6(9) . . . . ?
C60 C59 N10 C72 88.3(9) . . . . ?
C60 C61 C62 C63 -0.5(12) . . . . ?
C60 C65 O16 C66 26.3(10) . . . . ?
C61 C55 C56 C57 179.9(7) . . . . ?
C61 C55 C56 C58 1.7(11) . . . . ?
C61 C55 O13 Er1 -144.4(5) . . . . ?
C61 C60 C65 C64 1.0(11) . . . . ?
C61 C60 C65 O16 178.4(6) . . . . ?
C61 C62 C63 C64 -0.4(14) . . . . ?
C61 C62 C63 F4 176.9(8) . . . . ?
C62 C63 C64 C65 1.5(13) . . . . ?
C62 C63 C64 N11 -174.6(8) . . . . ?
C63 C64 C65 C60 -1.8(12) . . . . ?
C63 C64 C65 O16 -179.2(7) . . . . ?
C63 C64 N11 C67 18.8(15) . . . . ?
C63 C64 N11 C71 -126.6(10) . . . . ?
C64 C65 O16 C66 -156.2(8) . . . . ?
C65 C60 C61 C55 -175.7(6) . . . . ?
C65 C60 C61 C62 0.3(10) . . . . ?
C65 C64 N11 C67 -157.2(10) . . . . ?
C65 C64 N11 C71 57.4(13) . . . . ?
C67 C68 N12 C69 172.7(12) . . . . ?
C67 C68 N12 C70 -63.7(17) . . . . ?
C68 C67 N11 C64 147.2(9) . . . . ?
C68 C67 N11 C71 -64.8(13) . . . . ?
C70 C71 N11 C64 -154.4(10) . . . . ?
C70 C71 N11 C67 57.5(13) . . . . ?
C71 C70 N12 C68 61.1(16) . . . . ?
C71 C70 N12 C69 -175.2(10) . . . . ?
F1 C9 C10 C11 173.0(8) . . . . ?
F2 C28 C29 C30 -178.6(8) . . . . ?
F3 C45 C46 C47 177.9(7) . . . . ?
F3 C45 C46 N8 -3.4(12) . . . . ?
F4 C63 C64 C65 -175.7(8) . . . . ?
F4 C63 C64 N11 8.1(13) . . . . ?
N1 C4 C12 C7 3.1(13) . . . . ?
N1 C4 C12 C11 -175.2(8) . . . . ?
N1 C6 O4 C7 -60.1(11) . . . . ?
N2 C8 C9 C10 -176.5(9) . . . . ?
N2 C8 C9 F1 11.6(15) . . . . ?
N2 C14 C15 N3 -57.4(11) . . . . ?
N4A C23 C31 C26 4(2) . . . . ?
N4A C23 C31 C30 156.1(15) . . . . ?
N4A C25 O8 C26 45(2) . . . . ?
N3 C17 C18 N2 58.0(11) . . . . ?
N4 C02X C02{ C20 -166(2) . . . . ?
N4 C02X C31 C26 -14(3) . . . . ?
N4 C02X C31 C30 -170.7(19) . . . . ?
N4 C25 O8 C26 -38(2) . . . . ?
N5 C27 C28 C29 -176.7(8) . . . . ?
N5 C27 C28 F2 -2.1(13) . . . . ?
N5 C32 C33 N6 54.8(10) . . . . ?
N6 C35 C36 N5 -56.2(10) . . . . ?
N7 C40 C41 C42 -173.0(7) . . . . ?
N7 C40 C41 C47 10.2(11) . . . . ?
N7 C48 O12 C47 -54.5(10) . . . . ?
N8 C46 C47 C41 178.8(7) . . . . ?
N8 C46 C47 O12 -0.3(12) . . . . ?
N8 C50 C51 N9 -55.9(13) . . . . ?
N9 C53 C54 N8 56.9(13) . . . . ?
N10 C59 C60 C61 -174.0(6) . . . . ?
N10 C59 C60 C65 6.2(10) . . . . ?
N10 C66 O16 C65 -57.0(10) . . . . ?
N11 C64 C65 C60 174.5(7) . . . . ?
N11 C64 C65 O16 -2.8(12) . . . . ?
N11 C67 C68 N12 67.5(16) . . . . ?
N12 C70 C71 N11 -55.0(14) . . . . ?
O2 C1 C2 C3 167.4(7) . . . . ?
O2 C1 C2 C13 -11.3(12) . . . . ?
O3 C1 C2 C3 -13.1(11) . . . . ?
O3 C1 C2 C13 168.2(8) . . . . ?
O3 C1 O2 Er1 162.9(6) . . . . ?
O4 C6 N1 C4 64.1(10) . . . . ?
O4 C6 N1 C5 -57.7(11) . . . . ?
O4 C7 C8 C9 176.9(9) . . . . ?
O4 C7 C8 N2 -4.6(15) . . . . ?
O4 C7 C12 C4 3.5(14) . . . . ?
O4 C7 C12 C11 -178.3(8) . . . . ?
O5 C19 C20 C02{ -159.3(13) . . . . ?
O5 C19 C20 C21 -7.4(15) . . . . ?
O5 C19 C20 C22 155.1(12) . . . . ?
O5 C19 C30 C29 7.4(12) . . . . ?
O5 C19 C30 C31 -176.7(10) . . . . ?
O7 C21 O6 Er1 179.4(5) . . . . ?
O8 C25 N4A C23 -59.4(17) . . . . ?
O8 C25 N4A C24 64(2) . . . . ?
O8 C25 N4 C02X 49(2) . . . . ?
O8 C25 N4 C73 -178(2) . . . . ?
O8 C26 C27 C28 177.6(12) . . . . ?
O8 C26 C27 N5 -1.0(19) . . . . ?
O8 C26 C31 C02X 28(2) . . . . ?
O8 C26 C31 C23 -25(2) . . . . ?
O8 C26 C31 C30 -176.7(14) . . . . ?
O10 C37 C38 C39 -177.2(7) . . . . ?
O10 C37 C38 C43 4.1(11) . . . . ?
O11 C37 C38 C39 0.2(11) . . . . ?
O11 C37 C38 C43 -178.5(8) . . . . ?
O11 C37 O10 Er1 149.5(7) . . . . ?
O12 C48 N7 C40 62.6(9) . . . . ?
O12 C48 N7 C49 -57.5(9) . . . . ?
O13 C55 C56 C57 0.9(12) . . . . ?
O13 C55 C56 C58 -177.2(7) . . . . ?
O13 C55 C61 C60 174.8(6) . . . . ?
O13 C55 C61 C62 -0.9(11) . . . . ?
O15 C57 O14 Er1 164.2(6) . . . . ?
O16 C66 N10 C59 58.8(9) . . . . ?
O16 C66 N10 C72 -60.5(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.120 1091.9 104.3 ?
2 0.438 0.644 0.304 8.1 0.0 ?
3 0.563 0.356 0.696 8.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1122-czf-xyj-dy-1
_database_code_depnum_ccdc_archive 'CCDC 2296219'
loop_
_audit_author_name
_audit_author_address
'Yan-cheng Liu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H77 Dy F4 N16 O16'
_chemical_formula_sum            'C68 H77 Dy F4 N16 O34'
_chemical_formula_weight         1900.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   15.0203(7)
_cell_length_b                   18.0734(8)
_cell_length_c                   21.3637(8)
_cell_angle_alpha                96.103(4)
_cell_angle_beta                 107.072(4)
_cell_angle_gamma                114.016(4)
_cell_volume                     4891.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9096
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.5244
_cell_measurement_theta_min      2.9640
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1942
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.1072
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51180
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.970
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00  -57.80   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -77.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   24.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
  3 omega   -8.00   19.20   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
  4 omega  -16.00   12.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -77.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega -100.00  -52.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889 -178.0000  150.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega  -47.00   44.20   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -38.0000   60.0000 114

#__ type_ start__ end____ width___ exp.time_
  7 omega   24.00   52.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -77.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega    7.00   35.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
  9 omega    0.00   91.20   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000    0.0000 114

#__ type_ start__ end____ width___ exp.time_
 10 omega   31.00   75.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
 11 omega  -49.00   25.40   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -57.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
 12 omega  -49.00   43.80   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -57.0000    0.0000 116
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0458226000
_diffrn_orient_matrix_UB_12      -0.0043084000
_diffrn_orient_matrix_UB_13      0.0152190000
_diffrn_orient_matrix_UB_21      -0.0247946000
_diffrn_orient_matrix_UB_22      -0.0412074000
_diffrn_orient_matrix_UB_23      -0.0213007000
_diffrn_orient_matrix_UB_31      0.0196072000
_diffrn_orient_matrix_UB_32      0.0161757000
_diffrn_orient_matrix_UB_33      -0.0246451000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11507
_reflns_number_total             19964
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         2.336
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         19964
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1061P)²+2.9329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2294
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N5 \\sim C19: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
3.a Ternary CH refined with riding coordinates:
 N1(H1), N5(H5), N9(H9), N10(H10), N13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C25(H25A,H25B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C48(H48A,H48B),
  C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C66(H66A,H66B)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10A), C15(H15), C27(H27), C32(H32), C42(H42), C47(H47), C59(H59), C64(H64)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C),
 C35(H35A,H35B,H35C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C65(H65A,H65B,
 H65C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.95764(2) 0.54283(2) 0.74337(2) 0.05925(15) Uani 1 1 d . . . . .
F1 F 1.1259(3) 0.9413(3) 0.9602(2) 0.1034(18) Uani 1 1 d . . . . .
F2 F 1.2665(4) 0.4980(4) 1.0332(2) 0.1063(17) Uani 1 1 d . . . . .
F3 F 0.4434(3) 0.4258(3) 0.51388(19) 0.0788(13) Uani 1 1 d . . . . .
F4 F 0.9461(3) 0.2566(3) 0.4969(2) 0.0758(12) Uani 1 1 d . . . . .
O1 O 1.4533(4) 0.9396(4) 1.0534(3) 0.0917(18) Uani 1 1 d . . . . .
O2 O 1.2765(4) 0.5667(3) 0.8339(3) 0.0777(16) Uani 1 1 d . . . . .
O3 O 1.1263(3) 0.5583(3) 0.7722(2) 0.0577(12) Uani 1 1 d . . . . .
O4 O 1.0774(3) 0.6817(3) 0.8168(2) 0.0630(13) Uani 1 1 d . . . . .
O5 O 1.1937(5) 0.6933(4) 1.1479(3) 0.0955(19) Uani 1 1 d . . . . .
O6 O 0.7930(4) 0.6287(4) 0.8582(3) 0.097(2) Uani 1 1 d . . . . .
O7 O 0.8539(3) 0.5795(3) 0.7894(2) 0.0656(13) Uani 1 1 d . . . . .
O8 O 0.9894(4) 0.5191(3) 0.8518(2) 0.0688(14) Uani 1 1 d . . . . .
O9 O 0.4777(3) 0.2032(3) 0.4040(2) 0.0637(13) Uani 1 1 d . . . . .
O10 O 0.8924(5) 0.2757(4) 0.6846(3) 0.106(2) Uani 1 1 d . . . . .
O11 O 0.9274(3) 0.4043(3) 0.7309(2) 0.0652(13) Uani 1 1 d . . . . .
O12 O 0.7825(3) 0.4542(3) 0.6678(2) 0.0565(11) Uani 1 1 d . . . . .
O13 O 0.7472(3) 0.3541(3) 0.3413(2) 0.0621(13) Uani 1 1 d . . . . .
O14 O 0.8867(3) 0.6924(3) 0.5962(2) 0.0591(12) Uani 1 1 d . . . . .
O15 O 0.9256(3) 0.6308(3) 0.6766(2) 0.0546(11) Uani 1 1 d . . . . .
O16 O 0.9813(3) 0.5091(3) 0.64046(19) 0.0476(10) Uani 1 1 d . . . . .
N1 N 1.4002(7) 1.1589(6) 1.1693(4) 0.120(3) Uani 1 1 d . . . . .
H1 H 1.332554 1.137473 1.177012 0.144 Uiso 1 1 calc R U . . .
N2 N 1.3311(5) 1.0178(4) 1.0614(3) 0.0761(19) Uani 1 1 d . . . . .
N3 N 1.4733(5) 0.8189(5) 1.0177(4) 0.090(2) Uani 1 1 d . . . . .
N4 N 1.3691(5) 0.7845(5) 0.9629(3) 0.080(2) Uani 1 1 d . . . . .
N5 N 1.4914(7) 0.6835(8) 1.2770(4) 0.145(4) Uani 1 1 d . U . . .
H5 H 1.490938 0.632744 1.291854 0.174 Uiso 1 1 calc R U . . .
N6 N 1.3142(5) 0.6091(5) 1.1526(3) 0.096(2) Uani 1 1 d . . . . .
N7 N 1.0582(6) 0.7260(5) 1.0882(3) 0.086(2) Uani 1 1 d . . . . .
N8 N 1.0374(5) 0.6688(4) 1.0272(3) 0.0725(18) Uani 1 1 d . . . . .
N9 N 0.1641(5) 0.2440(5) 0.3041(3) 0.089(2) Uani 1 1 d . . . . .
H9 H 0.139196 0.263036 0.338207 0.107 Uiso 1 1 calc R U . . .
N10 N 0.3672(4) 0.2915(4) 0.3986(3) 0.0716(18) Uani 1 1 d . . . . .
H10 H 0.384225 0.271833 0.360220 0.086 Uiso 1 1 calc R U . . .
N11 N 0.6101(5) 0.1660(4) 0.4643(3) 0.0716(18) Uani 1 1 d . . . . .
N12 N 0.6547(4) 0.2419(4) 0.5168(3) 0.0592(15) Uani 1 1 d . . . . .
N13 N 0.7432(5) 0.0841(5) 0.2638(4) 0.095(2) Uani 1 1 d . . . . .
H13 H 0.812264 0.083014 0.277704 0.114 Uiso 1 1 calc R U . . .
N14 N 0.8016(5) 0.2253(4) 0.3662(3) 0.0662(17) Uani 1 1 d . . . . .
N15 N 0.7351(4) 0.4765(4) 0.3814(3) 0.0563(14) Uani 1 1 d . . . . .
N16 N 0.8041(4) 0.4875(3) 0.4482(2) 0.0501(13) Uani 1 1 d . . . . .
C1 C 1.4734(11) 1.2393(7) 1.2190(6) 0.168(6) Uani 1 1 d . . . . .
H1A H 1.542777 1.258506 1.215969 0.251 Uiso 1 1 calc R U . . .
H1B H 1.478347 1.232744 1.264633 0.251 Uiso 1 1 calc R U . . .
H1C H 1.448152 1.280680 1.209618 0.251 Uiso 1 1 calc R U . . .
C2 C 1.4382(11) 1.0978(7) 1.1774(5) 0.149(5) Uani 1 1 d . . . . .
H2A H 1.454414 1.093124 1.224711 0.179 Uiso 1 1 calc R U . . .
H2B H 1.503935 1.116652 1.168273 0.179 Uiso 1 1 calc R U . . .
C3 C 1.3579(8) 1.0125(7) 1.1295(4) 0.113(4) Uani 1 1 d . . . . .
H3A H 1.386913 0.972275 1.135076 0.135 Uiso 1 1 calc R U . . .
H3B H 1.294072 0.991589 1.140800 0.135 Uiso 1 1 calc R U . . .
C4 C 1.2969(6) 1.0793(6) 1.0505(4) 0.085(3) Uani 1 1 d . . . . .
H4A H 1.228900 1.062131 1.056332 0.103 Uiso 1 1 calc R U . . .
H4B H 1.286750 1.084865 1.003634 0.103 Uiso 1 1 calc R U . . .
C5 C 1.3781(7) 1.1626(6) 1.1006(5) 0.104(3) Uani 1 1 d . . . . .
H5A H 1.443833 1.181337 1.091606 0.125 Uiso 1 1 calc R U . . .
H5B H 1.352635 1.204789 1.093421 0.125 Uiso 1 1 calc R U . . .
C6 C 1.2890(5) 0.9412(5) 1.0119(4) 0.070(2) Uani 1 1 d . . . . .
C7 C 1.3488(6) 0.9010(5) 1.0082(4) 0.075(2) Uani 1 1 d . . . . .
C8 C 1.5143(6) 0.9066(6) 1.0286(4) 0.092(3) Uani 1 1 d . . . . .
H8A H 1.516133 0.921373 0.985466 0.110 Uiso 1 1 calc R U . . .
H8B H 1.587387 0.933819 1.061834 0.110 Uiso 1 1 calc R U . . .
C9 C 1.4558(8) 0.7860(7) 1.0731(4) 0.109(3) Uani 1 1 d . . . . .
H9A H 1.411042 0.804745 1.088143 0.163 Uiso 1 1 calc R U . . .
H9B H 1.523157 0.805914 1.110497 0.163 Uiso 1 1 calc R U . . .
H9C H 1.421112 0.724553 1.058635 0.163 Uiso 1 1 calc R U . . .
C10 C 1.3345(6) 0.7128(5) 0.9188(4) 0.082(2) Uani 1 1 d . . . . .
H10A H 1.378525 0.686514 0.922761 0.099 Uiso 1 1 calc R U . . .
C11 C 1.2380(5) 0.6749(5) 0.8678(3) 0.064(2) Uani 1 1 d . . . . .
C12 C 1.2134(6) 0.5934(5) 0.8223(3) 0.0619(19) Uani 1 1 d . . . . .
C13 C 1.1676(4) 0.7093(4) 0.8621(3) 0.0475(15) Uani 1 1 d . . . . .
C14 C 1.2064(5) 0.7881(5) 0.9127(3) 0.0591(18) Uani 1 1 d . . . . .
C15 C 1.1494(5) 0.8319(5) 0.9122(3) 0.065(2) Uani 1 1 d . . . . .
H15 H 1.081789 0.810522 0.877786 0.078 Uiso 1 1 calc R U . . .
C16 C 1.1872(5) 0.9051(5) 0.9598(4) 0.072(2) Uani 1 1 d . . . . .
C17 C 1.3088(6) 0.8250(5) 0.9622(4) 0.074(2) Uani 1 1 d . . . . .
C18 C 1.5771(11) 0.7595(13) 1.3272(9) 0.247(11) Uani 1 1 d . . . . .
H18A H 1.605510 0.802355 1.304106 0.371 Uiso 1 1 calc R U . . .
H18B H 1.632509 0.746873 1.352887 0.371 Uiso 1 1 calc R U . . .
H18C H 1.550711 0.780353 1.358202 0.371 Uiso 1 1 calc R U . . .
C19 C 1.4987(10) 0.6800(10) 1.2096(7) 0.162(5) Uani 1 1 d . U . . .
H19A H 1.506251 0.733401 1.198287 0.195 Uiso 1 1 calc R U . . .
H19B H 1.563117 0.675631 1.212002 0.195 Uiso 1 1 calc R U . . .
C20 C 1.4114(8) 0.6123(8) 1.1559(5) 0.122(4) Uani 1 1 d . . . . .
H20A H 1.419982 0.618705 1.112258 0.147 Uiso 1 1 calc R U . . .
H20B H 1.410728 0.558765 1.162573 0.147 Uiso 1 1 calc R U . . .
C21 C 1.3027(7) 0.6139(6) 1.2166(4) 0.092(3) Uani 1 1 d . . . . .
H21A H 1.295835 0.561712 1.230208 0.110 Uiso 1 1 calc R U . . .
H21B H 1.237353 0.617845 1.212048 0.110 Uiso 1 1 calc R U . . .
C22 C 1.3909(9) 0.6855(9) 1.2695(5) 0.145(5) Uani 1 1 d . . . . .
H22A H 1.380244 0.684938 1.313022 0.174 Uiso 1 1 calc R U . . .
H22B H 1.394374 0.737994 1.258004 0.174 Uiso 1 1 calc R U . . .
C23 C 1.2383(6) 0.5990(6) 1.0936(4) 0.071(2) Uani 1 1 d . . . . .
C24 C 1.1760(6) 0.6386(5) 1.0905(3) 0.073(2) Uani 1 1 d . . . . .
C25 C 1.0925(9) 0.6938(8) 1.1453(5) 0.122(4) Uani 1 1 d . . . . .
H25A H 1.038484 0.636335 1.139508 0.147 Uiso 1 1 calc R U . . .
H25B H 1.103729 0.730016 1.188017 0.147 Uiso 1 1 calc R U . . .
C26 C 1.1280(10) 0.8104(7) 1.0912(5) 0.118(4) Uani 1 1 d . . . . .
H26A H 1.198776 0.816350 1.100564 0.176 Uiso 1 1 calc R U . . .
H26B H 1.129404 0.849636 1.127316 0.176 Uiso 1 1 calc R U . . .
H26C H 1.103249 0.822798 1.047680 0.176 Uiso 1 1 calc R U . . .
C27 C 0.9637(6) 0.6597(5) 0.9716(4) 0.074(2) Uani 1 1 d . . . . .
H27 H 0.923652 0.688596 0.973548 0.088 Uiso 1 1 calc R U . . .
C28 C 0.9417(5) 0.6093(5) 0.9094(3) 0.065(2) Uani 1 1 d . . . . .
C29 C 0.8584(5) 0.6072(5) 0.8484(4) 0.066(2) Uani 1 1 d . . . . .
C30 C 0.9993(5) 0.5661(5) 0.9057(3) 0.064(2) Uani 1 1 d . . . . .
C31 C 1.0802(5) 0.5742(5) 0.9689(3) 0.066(2) Uani 1 1 d . . . . .
C32 C 1.1419(6) 0.5340(5) 0.9713(4) 0.0656(19) Uani 1 1 d . . . . .
H32 H 1.132503 0.498975 0.931023 0.079 Uiso 1 1 calc R U . . .
C33 C 1.2156(6) 0.5444(5) 1.0310(4) 0.070(2) Uani 1 1 d . . . . .
C34 C 1.0964(6) 0.6268(5) 1.0293(3) 0.071(2) Uani 1 1 d . . . . .
C35 C 0.6703(8) 0.0152(7) 0.2030(5) 0.153(6) Uani 1 1 d . . . . .
H35A H 0.602839 0.016515 0.187283 0.230 Uiso 1 1 calc R U . . .
H35B H 0.659748 -0.038404 0.213711 0.230 Uiso 1 1 calc R U . . .
H35C H 0.699428 0.021498 0.167288 0.230 Uiso 1 1 calc R U . . .
C36 C 0.7593(7) 0.1637(6) 0.2489(4) 0.097(3) Uani 1 1 d . . . . .
H36A H 0.691106 0.164979 0.233049 0.116 Uiso 1 1 calc R U . . .
H36B H 0.786551 0.169541 0.211774 0.116 Uiso 1 1 calc R U . . .
C37 C 0.8351(5) 0.2364(5) 0.3098(4) 0.077(2) Uani 1 1 d . . . . .
H37A H 0.906014 0.240414 0.321885 0.093 Uiso 1 1 calc R U . . .
H37B H 0.838672 0.289279 0.298966 0.093 Uiso 1 1 calc R U . . .
C38 C 0.7859(7) 0.1473(5) 0.3822(4) 0.086(3) Uani 1 1 d . . . . .
H38A H 0.758844 0.141893 0.419367 0.103 Uiso 1 1 calc R U . . .
H38B H 0.853314 0.144837 0.397276 0.103 Uiso 1 1 calc R U . . .
C39 C 0.7086(7) 0.0772(6) 0.3202(5) 0.097(3) Uani 1 1 d . . . . .
H39A H 0.698512 0.022963 0.330729 0.117 Uiso 1 1 calc R U . . .
H39B H 0.640029 0.077885 0.307378 0.117 Uiso 1 1 calc R U . . .
C40 C 0.8406(5) 0.2977(5) 0.4181(3) 0.0573(18) Uani 1 1 d . . . . .
C41 C 0.9079(5) 0.3099(5) 0.4846(3) 0.0536(17) Uani 1 1 d . . . . .
C42 C 0.9408(5) 0.3786(4) 0.5371(3) 0.0500(16) Uani 1 1 d . . . . .
H42 H 0.988193 0.385595 0.580704 0.060 Uiso 1 1 calc R U . . .
C43 C 0.9040(5) 0.4373(4) 0.5256(3) 0.0467(15) Uani 1 1 d . . . . .
C44 C 0.9273(4) 0.5075(4) 0.5814(3) 0.0502(17) Uani 1 1 d . . . . .
C45 C 0.8851(4) 0.5619(4) 0.5635(3) 0.0424(14) Uani 1 1 d . . . . .
C46 C 0.9017(4) 0.6337(4) 0.6159(3) 0.0464(15) Uani 1 1 d . . . . .
C47 C 0.8266(4) 0.5511(4) 0.4973(3) 0.0499(16) Uani 1 1 d . . . . .
H47 H 0.801456 0.590389 0.486368 0.060 Uiso 1 1 calc R U . . .
C48 C 0.7609(5) 0.4337(5) 0.3333(3) 0.0597(19) Uani 1 1 d . . . . .
H48A H 0.715863 0.427515 0.286665 0.072 Uiso 1 1 calc R U . . .
H48B H 0.834745 0.468597 0.338873 0.072 Uiso 1 1 calc R U . . .
C49 C 0.8109(5) 0.3600(4) 0.4063(3) 0.0524(17) Uani 1 1 d . . . . .
C50 C 0.8406(5) 0.4292(4) 0.4596(3) 0.0499(16) Uani 1 1 d . . . . .
C51 C 0.6247(5) 0.4303(5) 0.3756(3) 0.065(2) Uani 1 1 d . . . . .
H51A H 0.578040 0.431248 0.332958 0.097 Uiso 1 1 calc R U . . .
H51B H 0.615105 0.457092 0.413767 0.097 Uiso 1 1 calc R U . . .
H51C H 0.607946 0.372136 0.376397 0.097 Uiso 1 1 calc R U . . .
C52 C 0.0756(7) 0.2097(7) 0.2365(4) 0.126(4) Uani 1 1 d . . . . .
H52A H 0.044778 0.248176 0.230121 0.190 Uiso 1 1 calc R U . . .
H52B H 0.021861 0.154765 0.234758 0.190 Uiso 1 1 calc R U . . .
H52C H 0.102187 0.203809 0.200537 0.190 Uiso 1 1 calc R U . . .
C53 C 0.1923(6) 0.1791(6) 0.3252(5) 0.099(3) Uani 1 1 d . . . . .
H53A H 0.218401 0.159179 0.292904 0.119 Uiso 1 1 calc R U . . .
H53B H 0.129504 0.130708 0.325035 0.119 Uiso 1 1 calc R U . . .
C54 C 0.2767(5) 0.2150(5) 0.3959(4) 0.071(2) Uani 1 1 d . . . . .
H54A H 0.247589 0.228332 0.428997 0.085 Uiso 1 1 calc R U . . .
H54B H 0.299940 0.172793 0.408487 0.085 Uiso 1 1 calc R U . . .
C55 C 0.3370(5) 0.3516(6) 0.3767(4) 0.076(2) Uani 1 1 d . . . . .
H55A H 0.399335 0.401618 0.378342 0.091 Uiso 1 1 calc R U . . .
H55B H 0.307292 0.369441 0.407555 0.091 Uiso 1 1 calc R U . . .
C56 C 0.2572(6) 0.3163(6) 0.3061(4) 0.087(3) Uani 1 1 d . . . . .
H56A H 0.237949 0.359555 0.291097 0.104 Uiso 1 1 calc R U . . .
H56B H 0.286868 0.299106 0.275005 0.104 Uiso 1 1 calc R U . . .
C57 C 0.4597(5) 0.3141(5) 0.4551(3) 0.0573(18) Uani 1 1 d . . . . .
C58 C 0.5003(5) 0.3844(5) 0.5114(3) 0.0638(19) Uani 1 1 d . . . . .
C59 C 0.5927(5) 0.4105(5) 0.5635(3) 0.0596(19) Uani 1 1 d . . . . .
H59 H 0.619924 0.460060 0.598289 0.072 Uiso 1 1 calc R U . . .
C60 C 0.6468(4) 0.3637(4) 0.5654(3) 0.0485(16) Uani 1 1 d . . . . .
C61 C 0.7448(4) 0.3852(4) 0.6241(3) 0.0437(14) Uani 1 1 d . . . . .
C62 C 0.7837(5) 0.3270(4) 0.6257(3) 0.0506(16) Uani 1 1 d . . . . .
C63 C 0.8747(6) 0.3338(6) 0.6841(3) 0.0611(19) Uani 1 1 d . . . . .
C64 C 0.7393(5) 0.2571(4) 0.5708(3) 0.0563(17) Uani 1 1 d . . . . .
H64 H 0.769395 0.219893 0.571665 0.068 Uiso 1 1 calc R U . . .
C65 C 0.5386(8) 0.0972(5) 0.4829(5) 0.124(4) Uani 1 1 d . . . . .
H65A H 0.576988 0.091646 0.526432 0.186 Uiso 1 1 calc R U . . .
H65B H 0.509026 0.044946 0.447903 0.186 Uiso 1 1 calc R U . . .
H65C H 0.481814 0.108703 0.486699 0.186 Uiso 1 1 calc R U . . .
C66 C 0.5598(6) 0.1807(5) 0.4026(3) 0.0654(19) Uani 1 1 d . . . . .
H66A H 0.529042 0.129517 0.365484 0.078 Uiso 1 1 calc R U . . .
H66B H 0.613445 0.226385 0.392308 0.078 Uiso 1 1 calc R U . . .
C67 C 0.5132(5) 0.2705(4) 0.4573(3) 0.0553(17) Uani 1 1 d . . . . .
C68 C 0.6054(4) 0.2914(4) 0.5136(3) 0.0506(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
Dy1 O3 2.312(4) . ?
Dy1 O4 2.414(4) . ?
Dy1 O7 2.332(5) . ?
Dy1 O8 2.346(5) . ?
Dy1 O11 2.325(5) . ?
Dy1 O12 2.370(4) . ?
Dy1 O15 2.345(5) . ?
Dy1 O16 2.384(4) . ?
F1 C16 1.331(9) . ?
F2 C33 1.342(9) . ?
F3 C58 1.354(8) . ?
F4 C41 1.321(8) . ?
O1 C7 1.399(8) . ?
O1 C8 1.463(10) . ?
O2 C12 1.205(8) . ?
O3 C12 1.272(8) . ?
O4 C13 1.264(7) . ?
O5 C24 1.375(9) . ?
O5 C25 1.509(12) . ?
O6 C29 1.254(8) . ?
O7 C29 1.277(8) . ?
O8 C30 1.288(8) . ?
O9 C66 1.454(8) . ?
O9 C67 1.373(8) . ?
O10 C63 1.185(9) . ?
O11 C63 1.301(9) . ?
O12 C61 1.270(7) . ?
O13 C48 1.406(9) . ?
O13 C49 1.399(8) . ?
O14 C46 1.260(8) . ?
O15 C46 1.251(7) . ?
O16 C44 1.273(7) . ?
N1 H1 1.0000 . ?
N1 C1 1.461(12) . ?
N1 C2 1.439(13) . ?
N1 C5 1.423(12) . ?
N2 C3 1.415(11) . ?
N2 C4 1.415(10) . ?
N2 C6 1.421(9) . ?
N3 N4 1.476(8) . ?
N3 C8 1.411(11) . ?
N3 C9 1.424(11) . ?
N4 C10 1.319(10) . ?
N4 C17 1.376(10) . ?
N5 H5 1.0000 . ?
N5 C18 1.459(16) . ?
N5 C19 1.472(14) . ?
N5 C22 1.486(15) . ?
N6 C20 1.418(12) . ?
N6 C21 1.426(10) . ?
N6 C23 1.363(9) . ?
N7 N8 1.440(8) . ?
N7 C25 1.456(12) . ?
N7 C26 1.439(12) . ?
N8 C27 1.304(9) . ?
N8 C34 1.377(10) . ?
N9 H9 1.0000 . ?
N9 C52 1.500(9) . ?
N9 C53 1.470(11) . ?
N9 C56 1.460(11) . ?
N10 H10 1.0000 . ?
N10 C54 1.473(9) . ?
N10 C55 1.412(10) . ?
N10 C57 1.415(8) . ?
N11 N12 1.440(8) . ?
N11 C65 1.457(10) . ?
N11 C66 1.425(9) . ?
N12 C64 1.345(8) . ?
N12 C68 1.368(9) . ?
N13 H13 1.0000 . ?
N13 C35 1.466(10) . ?
N13 C36 1.447(12) . ?
N13 C39 1.444(11) . ?
N14 C37 1.438(9) . ?
N14 C38 1.428(10) . ?
N14 C40 1.405(8) . ?
N15 N16 1.434(7) . ?
N15 C48 1.452(8) . ?
N15 C51 1.481(8) . ?
N16 C47 1.326(8) . ?
N16 C50 1.384(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.518(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.515(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.378(11) . ?
C6 C16 1.428(9) . ?
C7 C17 1.381(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9500 . ?
C10 C11 1.365(9) . ?
C11 C12 1.515(10) . ?
C11 C13 1.412(9) . ?
C13 C14 1.472(9) . ?
C14 C15 1.381(10) . ?
C14 C17 1.411(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.430(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.457(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.382(12) . ?
C23 C33 1.434(11) . ?
C24 C34 1.415(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.394(9) . ?
C28 C29 1.503(10) . ?
C28 C30 1.395(10) . ?
C30 C31 1.474(10) . ?
C31 C32 1.384(11) . ?
C31 C34 1.412(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.356(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.505(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.499(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.413(9) . ?
C40 C49 1.390(10) . ?
C41 C42 1.386(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(9) . ?
C43 C44 1.491(9) . ?
C43 C50 1.405(8) . ?
C44 C45 1.401(9) . ?
C45 C46 1.504(8) . ?
C45 C47 1.371(8) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.415(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.520(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.493(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.431(9) . ?
C57 C67 1.329(10) . ?
C58 C59 1.355(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(9) . ?
C60 C61 1.495(8) . ?
C60 C68 1.395(9) . ?
C61 C62 1.396(9) . ?
C62 C63 1.505(9) . ?
C62 C64 1.399(9) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.416(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
O3 Dy1 O4 71.93(15) . . ?
O3 Dy1 O7 140.89(15) . . ?
O3 Dy1 O8 78.78(16) . . ?
O3 Dy1 O11 78.52(16) . . ?
O3 Dy1 O12 142.13(15) . . ?
O3 Dy1 O15 113.40(15) . . ?
O3 Dy1 O16 72.70(14) . . ?
O7 Dy1 O4 76.29(15) . . ?
O7 Dy1 O8 72.41(16) . . ?
O7 Dy1 O12 74.86(15) . . ?
O7 Dy1 O15 79.90(16) . . ?
O7 Dy1 O16 143.95(15) . . ?
O8 Dy1 O4 77.25(17) . . ?
O8 Dy1 O12 112.40(16) . . ?
O8 Dy1 O16 141.29(17) . . ?
O11 Dy1 O4 141.34(16) . . ?
O11 Dy1 O7 116.15(17) . . ?
O11 Dy1 O8 72.96(17) . . ?
O11 Dy1 O12 71.34(16) . . ?
O11 Dy1 O15 139.43(14) . . ?
O11 Dy1 O16 76.11(15) . . ?
O12 Dy1 O4 144.60(16) . . ?
O12 Dy1 O16 78.14(13) . . ?
O15 Dy1 O4 76.66(16) . . ?
O15 Dy1 O8 145.60(17) . . ?
O15 Dy1 O12 78.46(15) . . ?
O15 Dy1 O16 71.59(14) . . ?
O16 Dy1 O4 116.50(14) . . ?
C7 O1 C8 110.5(6) . . ?
C12 O3 Dy1 139.7(4) . . ?
C13 O4 Dy1 130.5(5) . . ?
C24 O5 C25 109.9(6) . . ?
C29 O7 Dy1 137.1(4) . . ?
C30 O8 Dy1 126.9(5) . . ?
C67 O9 C66 112.0(5) . . ?
C63 O11 Dy1 138.8(5) . . ?
C61 O12 Dy1 129.9(4) . . ?
C49 O13 C48 111.0(5) . . ?
C46 O15 Dy1 139.7(4) . . ?
C44 O16 Dy1 127.0(4) . . ?
C1 N1 H1 107.9 . . ?
C2 N1 H1 107.9 . . ?
C2 N1 C1 111.6(9) . . ?
C5 N1 H1 107.9 . . ?
C5 N1 C1 114.5(10) . . ?
C5 N1 C2 106.8(9) . . ?
C3 N2 C4 113.0(7) . . ?
C3 N2 C6 115.4(8) . . ?
C4 N2 C6 122.5(6) . . ?
C8 N3 N4 104.6(7) . . ?
C8 N3 C9 116.4(8) . . ?
C9 N3 N4 106.3(7) . . ?
C10 N4 N3 118.5(7) . . ?
C10 N4 C17 122.2(6) . . ?
C17 N4 N3 119.2(6) . . ?
C18 N5 H5 110.2 . . ?
C18 N5 C19 111.6(12) . . ?
C18 N5 C22 108.4(12) . . ?
C19 N5 H5 110.2 . . ?
C19 N5 C22 106.0(9) . . ?
C22 N5 H5 110.2 . . ?
C20 N6 C21 113.0(7) . . ?
C23 N6 C20 123.1(7) . . ?
C23 N6 C21 123.9(8) . . ?
N8 N7 C25 107.9(7) . . ?
C26 N7 N8 110.6(7) . . ?
C26 N7 C25 116.1(8) . . ?
C27 N8 N7 118.3(7) . . ?
C27 N8 C34 122.4(7) . . ?
C34 N8 N7 119.3(6) . . ?
C52 N9 H9 107.4 . . ?
C53 N9 H9 107.4 . . ?
C53 N9 C52 111.5(7) . . ?
C56 N9 H9 107.4 . . ?
C56 N9 C52 113.1(8) . . ?
C56 N9 C53 109.8(7) . . ?
C54 N10 H10 102.0 . . ?
C55 N10 H10 102.0 . . ?
C55 N10 C54 111.7(6) . . ?
C55 N10 C57 122.0(7) . . ?
C57 N10 H10 102.0 . . ?
C57 N10 C54 113.5(6) . . ?
N12 N11 C65 108.8(6) . . ?
C66 N11 N12 107.0(6) . . ?
C66 N11 C65 113.3(7) . . ?
C64 N12 N11 117.3(6) . . ?
C64 N12 C68 122.4(6) . . ?
C68 N12 N11 119.9(6) . . ?
C35 N13 H13 108.0 . . ?
C36 N13 H13 108.0 . . ?
C36 N13 C35 110.1(9) . . ?
C39 N13 H13 108.0 . . ?
C39 N13 C35 113.0(8) . . ?
C39 N13 C36 109.4(7) . . ?
C38 N14 C37 113.8(6) . . ?
C40 N14 C37 116.7(6) . . ?
C40 N14 C38 120.1(6) . . ?
N16 N15 C48 107.8(5) . . ?
N16 N15 C51 109.6(5) . . ?
C48 N15 C51 113.2(5) . . ?
C47 N16 N15 118.5(6) . . ?
C47 N16 C50 122.6(5) . . ?
C50 N16 N15 118.8(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C3 111.3(10) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
N2 C3 C2 110.6(10) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
N2 C4 C5 109.5(7) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
N1 C5 C4 113.2(9) . . ?
N1 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
N2 C6 C16 122.8(7) . . ?
C7 C6 N2 121.1(6) . . ?
C7 C6 C16 115.9(7) . . ?
C6 C7 O1 117.8(7) . . ?
C6 C7 C17 122.3(7) . . ?
C17 C7 O1 119.9(7) . . ?
O1 C8 H8A 109.0 . . ?
O1 C8 H8B 109.0 . . ?
N3 C8 O1 113.0(7) . . ?
N3 C8 H8A 109.0 . . ?
N3 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 118.6 . . ?
N4 C10 C11 122.7(8) . . ?
C11 C10 H10A 118.6 . . ?
C10 C11 C12 114.6(7) . . ?
C10 C11 C13 120.7(7) . . ?
C13 C11 C12 124.6(6) . . ?
O2 C12 O3 124.0(7) . . ?
O2 C12 C11 119.6(6) . . ?
O3 C12 C11 116.4(7) . . ?
O4 C13 C11 127.2(6) . . ?
O4 C13 C14 116.9(6) . . ?
C11 C13 C14 115.9(5) . . ?
C15 C14 C13 123.2(6) . . ?
C15 C14 C17 116.9(7) . . ?
C17 C14 C13 119.8(7) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(6) . . ?
C16 C15 H15 119.0 . . ?
F1 C16 C6 118.8(7) . . ?
F1 C16 C15 119.6(6) . . ?
C15 C16 C6 121.5(7) . . ?
N4 C17 C7 120.5(7) . . ?
N4 C17 C14 118.6(7) . . ?
C7 C17 C14 121.0(8) . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 108.5 . . ?
N5 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 N5 115.2(11) . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
N6 C20 C19 112.4(11) . . ?
N6 C20 H20A 109.1 . . ?
N6 C20 H20B 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
N6 C21 H21A 109.1 . . ?
N6 C21 H21B 109.1 . . ?
N6 C21 C22 112.6(8) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
N5 C22 H22A 109.4 . . ?
N5 C22 H22B 109.4 . . ?
C21 C22 N5 111.1(11) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N6 C23 C24 122.4(8) . . ?
N6 C23 C33 122.1(8) . . ?
C24 C23 C33 115.6(7) . . ?
O5 C24 C23 119.4(7) . . ?
O5 C24 C34 118.6(8) . . ?
C23 C24 C34 122.0(7) . . ?
O5 C25 H25A 110.2 . . ?
O5 C25 H25B 110.2 . . ?
N7 C25 O5 107.7(8) . . ?
N7 C25 H25A 110.2 . . ?
N7 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N8 C27 H27 118.8 . . ?
N8 C27 C28 122.5(8) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C29 117.5(7) . . ?
C27 C28 C30 119.6(7) . . ?
C30 C28 C29 122.9(6) . . ?
O6 C29 O7 123.3(6) . . ?
O6 C29 C28 117.8(6) . . ?
O7 C29 C28 118.9(6) . . ?
O8 C30 C28 126.4(6) . . ?
O8 C30 C31 115.7(7) . . ?
C28 C30 C31 117.9(6) . . ?
C32 C31 C30 123.0(7) . . ?
C32 C31 C34 118.9(7) . . ?
C34 C31 C30 118.1(8) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(7) . . ?
C33 C32 H32 119.9 . . ?
F2 C33 C23 117.5(7) . . ?
F2 C33 C32 118.9(7) . . ?
C32 C33 C23 123.5(8) . . ?
N8 C34 C24 120.8(7) . . ?
N8 C34 C31 119.5(7) . . ?
C31 C34 C24 119.7(8) . . ?
N13 C35 H35A 109.5 . . ?
N13 C35 H35B 109.5 . . ?
N13 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N13 C36 H36A 109.2 . . ?
N13 C36 H36B 109.2 . . ?
N13 C36 C37 112.0(8) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
N14 C37 C36 110.0(6) . . ?
N14 C37 H37A 109.7 . . ?
N14 C37 H37B 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
N14 C38 H38A 109.9 . . ?
N14 C38 H38B 109.9 . . ?
N14 C38 C39 108.9(8) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
N13 C39 C38 111.8(7) . . ?
N13 C39 H39A 109.2 . . ?
N13 C39 H39B 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
N14 C40 C41 122.6(7) . . ?
C49 C40 N14 120.6(6) . . ?
C49 C40 C41 116.8(6) . . ?
F4 C41 C40 119.2(6) . . ?
F4 C41 C42 118.0(6) . . ?
C42 C41 C40 122.8(7) . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.7(6) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 C44 122.3(6) . . ?
C42 C43 C50 119.1(6) . . ?
C50 C43 C44 118.6(6) . . ?
O16 C44 C43 115.4(6) . . ?
O16 C44 C45 127.7(6) . . ?
C45 C44 C43 116.9(5) . . ?
C44 C45 C46 121.3(5) . . ?
C47 C45 C44 120.9(6) . . ?
C47 C45 C46 117.8(6) . . ?
O14 C46 C45 118.2(6) . . ?
O15 C46 O14 123.0(6) . . ?
O15 C46 C45 118.8(6) . . ?
N16 C47 C45 121.9(7) . . ?
N16 C47 H47 119.1 . . ?
C45 C47 H47 119.1 . . ?
O13 C48 N15 112.9(6) . . ?
O13 C48 H48A 109.0 . . ?
O13 C48 H48B 109.0 . . ?
N15 C48 H48A 109.0 . . ?
N15 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
O13 C49 C50 118.2(7) . . ?
C40 C49 O13 120.4(6) . . ?
C40 C49 C50 121.3(6) . . ?
N16 C50 C43 119.1(6) . . ?
N16 C50 C49 120.8(6) . . ?
C43 C50 C49 120.0(7) . . ?
N15 C51 H51A 109.5 . . ?
N15 C51 H51B 109.5 . . ?
N15 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N9 C52 H52A 109.5 . . ?
N9 C52 H52B 109.5 . . ?
N9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N9 C53 H53A 109.7 . . ?
N9 C53 H53B 109.7 . . ?
N9 C53 C54 109.6(6) . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
N10 C54 C53 110.5(7) . . ?
N10 C54 H54A 109.5 . . ?
N10 C54 H54B 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
N10 C55 H55A 109.5 . . ?
N10 C55 H55B 109.5 . . ?
N10 C55 C56 110.7(7) . . ?
H55A C55 H55B 108.1 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
N9 C56 C55 109.5(7) . . ?
N9 C56 H56A 109.8 . . ?
N9 C56 H56B 109.8 . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
N10 C57 C58 122.0(7) . . ?
C67 C57 N10 120.7(6) . . ?
C67 C57 C58 117.3(6) . . ?
F3 C58 C57 119.1(6) . . ?
F3 C58 C59 118.1(6) . . ?
C59 C58 C57 122.8(7) . . ?
C58 C59 H59 120.5 . . ?
C58 C59 C60 118.9(7) . . ?
C60 C59 H59 120.5 . . ?
C59 C60 C61 121.6(6) . . ?
C59 C60 C68 119.4(6) . . ?
C68 C60 C61 118.8(6) . . ?
O12 C61 C60 116.2(6) . . ?
O12 C61 C62 127.0(5) . . ?
C62 C61 C60 116.8(6) . . ?
C61 C62 C63 124.2(6) . . ?
C61 C62 C64 120.6(6) . . ?
C64 C62 C63 115.2(7) . . ?
O10 C63 O11 125.1(7) . . ?
O10 C63 C62 118.7(7) . . ?
O11 C63 C62 116.2(7) . . ?
N12 C64 C62 120.9(7) . . ?
N12 C64 H64 119.5 . . ?
C62 C64 H64 119.5 . . ?
N11 C65 H65A 109.5 . . ?
N11 C65 H65B 109.5 . . ?
N11 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O9 C66 H66A 108.7 . . ?
O9 C66 H66B 108.7 . . ?
N11 C66 O9 114.1(6) . . ?
N11 C66 H66A 108.7 . . ?
N11 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
O9 C67 C68 119.1(7) . . ?
C57 C67 O9 119.1(6) . . ?
C57 C67 C68 121.7(6) . . ?
N12 C68 C60 120.0(6) . . ?
N12 C68 C67 120.5(6) . . ?
C60 C68 C67 119.4(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O3 C12 O2 149.6(6) . . . . ?
Dy1 O3 C12 C11 -32.2(11) . . . . ?
Dy1 O4 C13 C11 22.7(10) . . . . ?
Dy1 O4 C13 C14 -160.5(4) . . . . ?
Dy1 O7 C29 O6 173.6(5) . . . . ?
Dy1 O7 C29 C28 -10.4(12) . . . . ?
Dy1 O8 C30 C28 38.7(10) . . . . ?
Dy1 O8 C30 C31 -141.2(5) . . . . ?
Dy1 O11 C63 O10 159.2(7) . . . . ?
Dy1 O11 C63 C62 -21.6(10) . . . . ?
Dy1 O12 C61 C60 -154.0(4) . . . . ?
Dy1 O12 C61 C62 27.4(9) . . . . ?
Dy1 O15 C46 O14 177.7(4) . . . . ?
Dy1 O15 C46 C45 0.6(8) . . . . ?
Dy1 O16 C44 C43 -140.3(4) . . . . ?
Dy1 O16 C44 C45 37.6(8) . . . . ?
F3 C58 C59 C60 173.5(6) . . . . ?
F4 C41 C42 C43 178.6(5) . . . . ?
O1 C7 C17 N4 3.6(13) . . . . ?
O1 C7 C17 C14 -175.0(7) . . . . ?
O4 C13 C14 C15 -0.3(10) . . . . ?
O4 C13 C14 C17 -176.2(7) . . . . ?
O5 C24 C34 N8 -0.3(11) . . . . ?
O5 C24 C34 C31 176.9(7) . . . . ?
O8 C30 C31 C32 -0.3(11) . . . . ?
O8 C30 C31 C34 178.3(6) . . . . ?
O9 C67 C68 N12 -4.3(9) . . . . ?
O9 C67 C68 C60 174.7(5) . . . . ?
O12 C61 C62 C63 5.1(10) . . . . ?
O12 C61 C62 C64 -174.2(6) . . . . ?
O13 C49 C50 N16 2.5(8) . . . . ?
O13 C49 C50 C43 179.6(5) . . . . ?
O16 C44 C45 C46 0.8(9) . . . . ?
O16 C44 C45 C47 -178.8(5) . . . . ?
N1 C2 C3 N2 57.4(14) . . . . ?
N2 C4 C5 N1 -57.1(11) . . . . ?
N2 C6 C7 O1 -2.1(12) . . . . ?
N2 C6 C7 C17 177.5(8) . . . . ?
N2 C6 C16 F1 -4.7(12) . . . . ?
N2 C6 C16 C15 179.1(7) . . . . ?
N3 N4 C10 C11 177.9(8) . . . . ?
N3 N4 C17 C7 6.1(12) . . . . ?
N3 N4 C17 C14 -175.2(7) . . . . ?
N4 N3 C8 O1 64.1(9) . . . . ?
N4 C10 C11 C12 179.5(8) . . . . ?
N4 C10 C11 C13 -3.3(13) . . . . ?
N5 C19 C20 N6 52.9(17) . . . . ?
N6 C21 C22 N5 -57.3(13) . . . . ?
N6 C23 C24 O5 3.1(12) . . . . ?
N6 C23 C24 C34 -178.9(7) . . . . ?
N6 C23 C33 F2 4.9(11) . . . . ?
N6 C23 C33 C32 -179.0(8) . . . . ?
N7 N8 C27 C28 176.5(7) . . . . ?
N7 N8 C34 C24 0.6(11) . . . . ?
N7 N8 C34 C31 -176.6(7) . . . . ?
N8 N7 C25 O5 62.9(9) . . . . ?
N8 C27 C28 C29 -177.2(7) . . . . ?
N8 C27 C28 C30 0.4(12) . . . . ?
N9 C53 C54 N10 -54.4(9) . . . . ?
N10 C55 C56 N9 60.7(8) . . . . ?
N10 C57 C58 F3 6.4(10) . . . . ?
N10 C57 C58 C59 -175.1(7) . . . . ?
N10 C57 C67 O9 0.2(10) . . . . ?
N10 C57 C67 C68 -179.3(6) . . . . ?
N11 N12 C64 C62 -176.4(6) . . . . ?
N11 N12 C68 C60 178.2(5) . . . . ?
N11 N12 C68 C67 -2.9(9) . . . . ?
N12 N11 C66 O9 -59.0(7) . . . . ?
N13 C36 C37 N14 -53.7(10) . . . . ?
N14 C38 C39 N13 57.7(11) . . . . ?
N14 C40 C41 F4 8.4(9) . . . . ?
N14 C40 C41 C42 -175.5(6) . . . . ?
N14 C40 C49 O13 -4.2(9) . . . . ?
N14 C40 C49 C50 173.4(6) . . . . ?
N15 N16 C47 C45 174.7(5) . . . . ?
N15 N16 C50 C43 -176.9(5) . . . . ?
N15 N16 C50 C49 0.2(8) . . . . ?
N16 N15 C48 O13 60.9(7) . . . . ?
C1 N1 C2 C3 175.3(11) . . . . ?
C1 N1 C5 C4 -176.4(9) . . . . ?
C2 N1 C5 C4 59.5(12) . . . . ?
C3 N2 C4 C5 53.2(10) . . . . ?
C3 N2 C6 C7 -64.9(10) . . . . ?
C3 N2 C6 C16 120.6(9) . . . . ?
C4 N2 C3 C2 -54.3(11) . . . . ?
C4 N2 C6 C7 150.4(9) . . . . ?
C4 N2 C6 C16 -24.1(12) . . . . ?
C5 N1 C2 C3 -58.8(14) . . . . ?
C6 N2 C3 C2 157.7(9) . . . . ?
C6 N2 C4 C5 -161.4(7) . . . . ?
C6 C7 C17 N4 -176.0(8) . . . . ?
C6 C7 C17 C14 5.3(13) . . . . ?
C7 O1 C8 N3 -57.4(10) . . . . ?
C7 C6 C16 F1 -179.5(8) . . . . ?
C7 C6 C16 C15 4.3(12) . . . . ?
C8 O1 C7 C6 -160.2(8) . . . . ?
C8 O1 C7 C17 20.2(11) . . . . ?
C8 N3 N4 C10 146.0(8) . . . . ?
C8 N3 N4 C17 -38.3(10) . . . . ?
C9 N3 N4 C10 -90.3(10) . . . . ?
C9 N3 N4 C17 85.4(10) . . . . ?
C9 N3 C8 O1 -52.9(10) . . . . ?
C10 N4 C17 C7 -178.4(8) . . . . ?
C10 N4 C17 C14 0.3(13) . . . . ?
C10 C11 C12 O2 1.5(11) . . . . ?
C10 C11 C12 O3 -176.7(7) . . . . ?
C10 C11 C13 O4 178.4(7) . . . . ?
C10 C11 C13 C14 1.6(11) . . . . ?
C11 C13 C14 C15 176.8(7) . . . . ?
C11 C13 C14 C17 0.9(10) . . . . ?
C12 C11 C13 O4 -4.8(12) . . . . ?
C12 C11 C13 C14 178.5(6) . . . . ?
C13 C11 C12 O2 -175.5(7) . . . . ?
C13 C11 C12 O3 6.2(11) . . . . ?
C13 C14 C15 C16 -179.9(7) . . . . ?
C13 C14 C17 N4 -1.8(11) . . . . ?
C13 C14 C17 C7 176.8(7) . . . . ?
C14 C15 C16 F1 -174.8(7) . . . . ?
C14 C15 C16 C6 1.4(12) . . . . ?
C15 C14 C17 N4 -178.0(7) . . . . ?
C15 C14 C17 C7 0.6(12) . . . . ?
C16 C6 C7 O1 172.8(7) . . . . ?
C16 C6 C7 C17 -7.6(13) . . . . ?
C17 N4 C10 C11 2.4(14) . . . . ?
C17 C14 C15 C16 -3.9(11) . . . . ?
C18 N5 C19 C20 -173.2(14) . . . . ?
C18 N5 C22 C21 176.1(12) . . . . ?
C19 N5 C22 C21 56.2(14) . . . . ?
C20 N6 C21 C22 52.3(14) . . . . ?
C20 N6 C23 C24 -143.6(10) . . . . ?
C20 N6 C23 C33 38.5(14) . . . . ?
C21 N6 C20 C19 -49.1(14) . . . . ?
C21 N6 C23 C24 39.1(14) . . . . ?
C21 N6 C23 C33 -138.8(9) . . . . ?
C22 N5 C19 C20 -55.4(17) . . . . ?
C23 N6 C20 C19 133.4(11) . . . . ?
C23 N6 C21 C22 -130.1(11) . . . . ?
C23 C24 C34 N8 -178.2(7) . . . . ?
C23 C24 C34 C31 -1.0(12) . . . . ?
C24 O5 C25 N7 -63.8(10) . . . . ?
C24 C23 C33 F2 -173.1(7) . . . . ?
C24 C23 C33 C32 3.0(12) . . . . ?
C25 O5 C24 C23 -150.7(8) . . . . ?
C25 O5 C24 C34 31.3(10) . . . . ?
C25 N7 N8 C27 148.2(8) . . . . ?
C25 N7 N8 C34 -32.8(10) . . . . ?
C26 N7 N8 C27 -83.9(10) . . . . ?
C26 N7 N8 C34 95.2(9) . . . . ?
C26 N7 C25 O5 -61.8(10) . . . . ?
C27 N8 C34 C24 179.6(7) . . . . ?
C27 N8 C34 C31 2.4(11) . . . . ?
C27 C28 C29 O6 -21.0(11) . . . . ?
C27 C28 C29 O7 162.8(7) . . . . ?
C27 C28 C30 O8 -178.2(7) . . . . ?
C27 C28 C30 C31 1.6(11) . . . . ?
C28 C30 C31 C32 179.8(7) . . . . ?
C28 C30 C31 C34 -1.6(10) . . . . ?
C29 C28 C30 O8 -0.9(12) . . . . ?
C29 C28 C30 C31 179.0(7) . . . . ?
C30 C28 C29 O6 161.6(8) . . . . ?
C30 C28 C29 O7 -14.6(11) . . . . ?
C30 C31 C32 C33 179.5(7) . . . . ?
C30 C31 C34 N8 -0.4(10) . . . . ?
C30 C31 C34 C24 -177.6(7) . . . . ?
C31 C32 C33 F2 173.0(7) . . . . ?
C31 C32 C33 C23 -3.0(12) . . . . ?
C32 C31 C34 N8 178.3(7) . . . . ?
C32 C31 C34 C24 1.1(11) . . . . ?
C33 C23 C24 O5 -178.8(7) . . . . ?
C33 C23 C24 C34 -0.9(11) . . . . ?
C34 N8 C27 C28 -2.5(12) . . . . ?
C34 C31 C32 C33 0.8(11) . . . . ?
C35 N13 C36 C37 -179.2(7) . . . . ?
C35 N13 C39 C38 178.7(9) . . . . ?
C36 N13 C39 C38 -58.2(11) . . . . ?
C37 N14 C38 C39 -56.1(9) . . . . ?
C37 N14 C40 C41 -115.1(8) . . . . ?
C37 N14 C40 C49 67.1(9) . . . . ?
C38 N14 C37 C36 54.6(10) . . . . ?
C38 N14 C40 C41 29.3(10) . . . . ?
C38 N14 C40 C49 -148.5(7) . . . . ?
C39 N13 C36 C37 56.0(9) . . . . ?
C40 N14 C37 C36 -158.8(7) . . . . ?
C40 N14 C38 C39 158.5(7) . . . . ?
C40 C41 C42 C43 2.4(9) . . . . ?
C40 C49 C50 N16 -175.1(6) . . . . ?
C40 C49 C50 C43 2.0(9) . . . . ?
C41 C40 C49 O13 177.9(5) . . . . ?
C41 C40 C49 C50 -4.5(9) . . . . ?
C41 C42 C43 C44 173.4(5) . . . . ?
C41 C42 C43 C50 -5.0(9) . . . . ?
C42 C43 C44 O16 -1.4(8) . . . . ?
C42 C43 C44 C45 -179.5(5) . . . . ?
C42 C43 C50 N16 180.0(5) . . . . ?
C42 C43 C50 C49 2.8(9) . . . . ?
C43 C44 C45 C46 178.6(5) . . . . ?
C43 C44 C45 C47 -1.0(8) . . . . ?
C44 C43 C50 N16 1.5(8) . . . . ?
C44 C43 C50 C49 -175.6(5) . . . . ?
C44 C45 C46 O14 161.7(5) . . . . ?
C44 C45 C46 O15 -21.1(8) . . . . ?
C44 C45 C47 N16 2.6(9) . . . . ?
C46 C45 C47 N16 -177.0(5) . . . . ?
C47 N16 C50 C43 0.0(8) . . . . ?
C47 N16 C50 C49 177.2(5) . . . . ?
C47 C45 C46 O14 -18.6(8) . . . . ?
C47 C45 C46 O15 158.6(5) . . . . ?
C48 O13 C49 C40 -156.0(6) . . . . ?
C48 O13 C49 C50 26.3(7) . . . . ?
C48 N15 N16 C47 153.0(5) . . . . ?
C48 N15 N16 C50 -29.9(7) . . . . ?
C49 O13 C48 N15 -59.8(7) . . . . ?
C49 C40 C41 F4 -173.8(6) . . . . ?
C49 C40 C41 C42 2.4(9) . . . . ?
C50 N16 C47 C45 -2.2(9) . . . . ?
C50 C43 C44 O16 177.0(5) . . . . ?
C50 C43 C44 C45 -1.0(8) . . . . ?
C51 N15 N16 C47 -83.4(7) . . . . ?
C51 N15 N16 C50 93.7(6) . . . . ?
C51 N15 C48 O13 -60.4(7) . . . . ?
C52 N9 C53 C54 -176.0(7) . . . . ?
C52 N9 C56 C55 174.2(7) . . . . ?
C53 N9 C56 C55 -60.5(8) . . . . ?
C54 N10 C55 C56 -58.1(8) . . . . ?
C54 N10 C57 C58 -107.3(8) . . . . ?
C54 N10 C57 C67 73.3(8) . . . . ?
C55 N10 C54 C53 55.2(8) . . . . ?
C55 N10 C57 C58 31.0(10) . . . . ?
C55 N10 C57 C67 -148.3(7) . . . . ?
C56 N9 C53 C54 57.9(9) . . . . ?
C57 N10 C54 C53 -162.1(6) . . . . ?
C57 N10 C55 C56 162.9(6) . . . . ?
C57 C58 C59 C60 -5.0(11) . . . . ?
C57 C67 C68 N12 175.2(6) . . . . ?
C57 C67 C68 C60 -5.8(9) . . . . ?
C58 C57 C67 O9 -179.2(6) . . . . ?
C58 C57 C67 C68 1.3(10) . . . . ?
C58 C59 C60 C61 -175.2(6) . . . . ?
C58 C59 C60 C68 0.3(10) . . . . ?
C59 C60 C61 O12 -8.5(8) . . . . ?
C59 C60 C61 C62 170.3(6) . . . . ?
C59 C60 C68 N12 -176.1(6) . . . . ?
C59 C60 C68 C67 5.0(9) . . . . ?
C60 C61 C62 C63 -173.6(6) . . . . ?
C60 C61 C62 C64 7.2(8) . . . . ?
C61 C60 C68 N12 -0.5(8) . . . . ?
C61 C60 C68 C67 -179.4(5) . . . . ?
C61 C62 C63 O10 169.7(7) . . . . ?
C61 C62 C63 O11 -9.6(9) . . . . ?
C61 C62 C64 N12 -3.7(9) . . . . ?
C63 C62 C64 N12 177.0(6) . . . . ?
C64 N12 C68 C60 4.4(9) . . . . ?
C64 N12 C68 C67 -176.6(6) . . . . ?
C64 C62 C63 O10 -11.0(10) . . . . ?
C64 C62 C63 O11 169.7(6) . . . . ?
C65 N11 N12 C64 84.4(8) . . . . ?
C65 N11 N12 C68 -89.7(8) . . . . ?
C65 N11 C66 O9 60.9(9) . . . . ?
C66 O9 C67 C57 160.3(6) . . . . ?
C66 O9 C67 C68 -20.1(8) . . . . ?
C66 N11 N12 C64 -152.8(6) . . . . ?
C66 N11 N12 C68 33.1(8) . . . . ?
C67 O9 C66 N11 54.3(8) . . . . ?
C67 C57 C58 F3 -174.2(6) . . . . ?
C67 C57 C58 C59 4.2(11) . . . . ?
C68 N12 C64 C62 -2.4(10) . . . . ?
C68 C60 C61 O12 176.0(5) . . . . ?
C68 C60 C61 C62 -5.2(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.004 -0.823 -0.127 1957.3 285.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0103-lyc-xyj-7
_database_code_depnum_ccdc_archive 'CCDC 2296232'
loop_
_audit_author_name
_audit_author_address
'Yan-cheng Liu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67.796 H75.776 F4 Lu N16 O16, 0.204(C H3)'
_chemical_formula_sum            'C68 H77 F4 Lu N16 O16'
_chemical_formula_weight         1625.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.1258(6)
_cell_length_b                   17.7696(7)
_cell_length_c                   21.3790(8)
_cell_angle_alpha                95.281(3)
_cell_angle_beta                 108.174(4)
_cell_angle_gamma                112.712(4)
_cell_volume                     4886.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20027
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      28.7664
_cell_measurement_theta_min      2.8697
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48286
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.876
_diffrn_ambient_temperature      150.00(14)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -13.00   24.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2686  -99.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2686  -99.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  3 omega   14.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623   57.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega  -53.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623  -38.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega   11.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623   57.0000  150.0000 71

#__ type_ start__ end____ width___ exp.time_
  6 omega    5.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623   57.0000    0.0000 76

#__ type_ start__ end____ width___ exp.time_
  7 omega   11.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623   38.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623 -178.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega  -96.00  -71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2686 -178.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega  -96.00  -35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2686 -178.0000   60.0000 61
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0167628000
_diffrn_orient_matrix_UB_12      0.0334161000
_diffrn_orient_matrix_UB_13      0.0282166000
_diffrn_orient_matrix_UB_21      0.0408657000
_diffrn_orient_matrix_UB_22      0.0250681000
_diffrn_orient_matrix_UB_23      -0.0094465000
_diffrn_orient_matrix_UB_31      -0.0326258000
_diffrn_orient_matrix_UB_32      0.0156481000
_diffrn_orient_matrix_UB_33      -0.0202507000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15414
_reflns_number_total             18535
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.079
_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     967
_refine_ls_number_reflns         18535
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+2.0682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C8
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C69) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(N2) = Uanis(N2A)
4. Others
 Sof(H9BC)=Sof(H9BD)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(N2A)=1-FVAR(1)
 Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(H9AA)=Sof(H9AB)=
 Sof(N2)=Sof(H2)=FVAR(1)
5.a Riding coordinates:
 C69(H69A,H69B,H69C)
5.b Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), N6(H6), N12(H12), N16(H16)
5.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10A,H10B),
 C12(H12A,H12B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B),
  C29(H29A,H29B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C44(H44A,
 H44B), C46(H46A,H46B), C57(H57A,H57B), C58(H58A,H58B), C60(H60A,H60B),
 C61(H61A,H61B), C63(H63A,H63B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C14(H14), C20(H20), C32(H32), C37(H37), C49(H49), C54(H54), C66(H66)
5.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C30(H30A,H30B,
 H30C), C42(H42A,H42B,H42C), C47(H47A,H47B,H47C), C59(H59A,H59B,H59C), C64(H64A,
 H64B,H64C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_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
C1 C 1.0045(3) 0.5693(3) 0.90189(18) 0.0404(9) Uani 1 1 d . . . . .
C2 C 1.0793(3) 0.5760(3) 0.96673(19) 0.0435(10) Uani 1 1 d . . . . .
C3 C 1.1374(3) 0.5296(3) 0.9717(2) 0.0497(11) Uani 1 1 d . . . . .
H3 H 1.128002 0.493352 0.933469 0.060 Uiso 1 1 calc R U . . .
C4 C 1.2071(3) 0.5387(3) 1.0330(2) 0.0533(11) Uani 1 1 d . . . . .
C5 C 1.2317(3) 0.5953(3) 1.0936(2) 0.0516(11) Uani 1 1 d . . . . .
C6 C 1.2964(4) 0.6092(4) 1.2187(2) 0.0688(15) Uani 1 1 d . . . . .
H6A H 1.282189 0.554706 1.229084 0.083 Uiso 1 1 calc R U . . .
H6B H 1.237715 0.620817 1.215397 0.083 Uiso 1 1 calc R U . . .
C7 C 1.3933(5) 0.6764(6) 1.2748(3) 0.142(4) Uani 1 1 d . . . . .
H7A H 1.409550 0.730828 1.264063 0.171 Uiso 0.796(9) 1 calc R U P A 1
H7B H 1.383158 0.679733 1.317429 0.171 Uiso 0.796(9) 1 calc R U P A 1
C8 C 1.5726(6) 0.7152(11) 1.3365(5) 0.272(11) Uani 0.796(9) 1 d D U P A 1
H8A H 1.564534 0.711144 1.379054 0.407 Uiso 0.796(9) 1 calc R U P A 1
H8B H 1.586682 0.770990 1.330653 0.407 Uiso 0.796(9) 1 calc R U P A 1
H8C H 1.629018 0.703047 1.336111 0.407 Uiso 0.796(9) 1 calc R U P A 1
C9 C 1.4936(4) 0.6525(7) 1.2139(3) 0.157(4) Uani 1 1 d . . . . .
H9AA H 1.515876 0.708778 1.206362 0.188 Uiso 0.796(9) 1 calc R U P A 1
H9AB H 1.548088 0.635388 1.217007 0.188 Uiso 0.796(9) 1 calc R U P A 1
H9BC H 1.552759 0.649833 1.206917 0.188 Uiso 0.204(9) 1 calc R U P A 2
H9BD H 1.501188 0.709537 1.215508 0.188 Uiso 0.204(9) 1 calc R U P A 2
C10 C 1.3977(4) 0.5940(4) 1.1560(3) 0.0858(19) Uani 1 1 d . . . . .
H10A H 1.408753 0.600212 1.114095 0.103 Uiso 1 1 calc R U . . .
H10B H 1.383556 0.536715 1.159396 0.103 Uiso 1 1 calc R U . . .
C11 C 1.1719(3) 0.6394(3) 1.0889(2) 0.0527(11) Uani 1 1 d . . . . .
C12 C 1.0924(4) 0.6997(4) 1.1388(2) 0.0787(17) Uani 1 1 d . . . . .
H12A H 1.040255 0.644311 1.134848 0.094 Uiso 1 1 calc R U . . .
H12B H 1.103509 0.737045 1.179494 0.094 Uiso 1 1 calc R U . . .
C13 C 1.0955(3) 0.6300(3) 1.02578(19) 0.0478(11) Uani 1 1 d . . . . .
C14 C 0.9634(3) 0.6637(3) 0.96358(19) 0.0489(11) Uani 1 1 d . . . . .
H14 H 0.923257 0.692357 0.963585 0.059 Uiso 1 1 calc R U . . .
C15 C 0.9454(3) 0.6144(3) 0.90285(19) 0.0457(10) Uani 1 1 d . . . . .
C16 C 0.8641(3) 0.6131(3) 0.8405(2) 0.0515(11) Uani 1 1 d . . . . .
C17 C 1.1273(5) 0.8150(4) 1.0839(3) 0.0910(19) Uani 1 1 d . . . . .
H17A H 1.191541 0.816168 1.084489 0.136 Uiso 1 1 calc R U . . .
H17B H 1.139970 0.853014 1.124075 0.136 Uiso 1 1 calc R U . . .
H17C H 1.096439 0.831685 1.044558 0.136 Uiso 1 1 calc R U . . .
C18 C 1.1705(3) 0.7122(2) 0.85836(17) 0.0346(8) Uani 1 1 d . . . . .
C19 C 1.2113(3) 0.7926(2) 0.90829(18) 0.0372(9) Uani 1 1 d . . . . .
C20 C 1.1540(3) 0.8375(3) 0.90739(19) 0.0466(10) Uani 1 1 d . . . . .
H20 H 1.088431 0.817850 0.873727 0.056 Uiso 1 1 calc R U . . .
C21 C 1.1926(3) 0.9105(3) 0.9553(2) 0.0505(11) Uani 1 1 d . . . . .
C22 C 1.2922(3) 0.9455(3) 1.0079(2) 0.0474(11) Uani 1 1 d . . . . .
C23 C 1.2999(3) 1.0839(3) 1.0491(2) 0.0649(14) Uani 1 1 d . . . . .
H23A H 1.236814 1.068656 1.057884 0.078 Uiso 1 1 calc R U . . .
H23B H 1.285236 1.089854 1.002766 0.078 Uiso 1 1 calc R U . . .
C24 C 1.3841(4) 1.1665(3) 1.0982(3) 0.0814(18) Uani 1 1 d . . . . .
H24A H 1.444841 1.183402 1.086451 0.098 Uiso 1 1 calc R U . . .
H24B H 1.359978 1.209725 1.093388 0.098 Uiso 1 1 calc R U . . .
C25 C 1.4922(6) 1.2404(5) 1.2148(4) 0.158(4) Uani 1 1 d . . . . .
H25A H 1.559399 1.243147 1.222007 0.237 Uiso 1 1 calc R U . . .
H25B H 1.482937 1.243869 1.257225 0.237 Uiso 1 1 calc R U . . .
H25C H 1.486492 1.286291 1.196354 0.237 Uiso 1 1 calc R U . . .
C26 C 1.4462(5) 1.0933(4) 1.1751(3) 0.098(2) Uani 1 1 d . . . . .
H26A H 1.462632 1.088221 1.221658 0.117 Uiso 1 1 calc R U . . .
H26B H 1.508653 1.108125 1.165488 0.117 Uiso 1 1 calc R U . . .
C27 C 1.3639(4) 1.0098(3) 1.1282(2) 0.0735(16) Uani 1 1 d . . . . .
H27A H 1.389963 0.967664 1.132176 0.088 Uiso 1 1 calc R U . . .
H27B H 1.303639 0.991519 1.140447 0.088 Uiso 1 1 calc R U . . .
C28 C 1.3510(3) 0.9013(3) 1.00601(19) 0.0423(10) Uani 1 1 d . . . . .
C29 C 1.5128(3) 0.9008(3) 1.0310(2) 0.0514(11) Uani 1 1 d . . . . .
H29A H 1.520464 0.918626 0.990717 0.062 Uiso 1 1 calc R U . . .
H29B H 1.581326 0.923168 1.066348 0.062 Uiso 1 1 calc R U . . .
C30 C 1.4518(4) 0.7759(3) 1.0735(2) 0.0795(18) Uani 1 1 d . . . . .
H30A H 1.413413 0.798179 1.091102 0.119 Uiso 1 1 calc R U . . .
H30B H 1.517900 0.790733 1.108479 0.119 Uiso 1 1 calc R U . . .
H30C H 1.414090 0.715793 1.058488 0.119 Uiso 1 1 calc R U . . .
C31 C 1.3100(3) 0.8245(3) 0.95888(19) 0.0401(9) Uani 1 1 d . . . . .
C32 C 1.3346(3) 0.7089(3) 0.9174(2) 0.0446(10) Uani 1 1 d . . . . .
H32 H 1.377279 0.681899 0.921314 0.054 Uiso 1 1 calc R U . . .
C33 C 1.2385(3) 0.6726(2) 0.86604(18) 0.0360(9) Uani 1 1 d . . . . .
C34 C 1.2111(3) 0.5908(3) 0.82015(19) 0.0437(10) Uani 1 1 d . . . . .
C35 C 0.9325(2) 0.5066(2) 0.58172(16) 0.0299(8) Uani 1 1 d . . . . .
C36 C 0.9086(3) 0.4382(2) 0.52667(16) 0.0300(8) Uani 1 1 d . . . . .
C37 C 0.9449(3) 0.3771(2) 0.53888(18) 0.0335(8) Uani 1 1 d . . . . .
H37 H 0.990761 0.382392 0.581676 0.040 Uiso 1 1 calc R U . . .
C38 C 0.9120(3) 0.3105(2) 0.48737(19) 0.0367(9) Uani 1 1 d . . . . .
C39 C 0.8416(3) 0.2959(2) 0.42120(18) 0.0348(8) Uani 1 1 d . . . . .
C40 C 0.7863(4) 0.1421(3) 0.3877(2) 0.0524(11) Uani 1 1 d . . . . .
H40A H 0.761910 0.137915 0.424689 0.063 Uiso 1 1 calc R U . . .
H40B H 0.851842 0.138649 0.402269 0.063 Uiso 1 1 calc R U . . .
C41 C 0.7086(4) 0.0718(3) 0.3265(2) 0.0602(12) Uani 1 1 d . . . . .
H41A H 0.698777 0.018196 0.337658 0.072 Uiso 1 1 calc R U . . .
H41B H 0.642624 0.074393 0.313153 0.072 Uiso 1 1 calc R U . . .
C42 C 0.6719(5) 0.0062(4) 0.2111(3) 0.094(2) Uani 1 1 d . . . . .
H42A H 0.606720 0.008727 0.193329 0.141 Uiso 1 1 calc R U . . .
H42B H 0.661524 -0.045536 0.224767 0.141 Uiso 1 1 calc R U . . .
H42C H 0.700605 0.008758 0.176695 0.141 Uiso 1 1 calc R U . . .
C43 C 0.7584(4) 0.1576(3) 0.2527(2) 0.0614(13) Uani 1 1 d . . . . .
H43A H 0.692250 0.159949 0.236675 0.074 Uiso 1 1 calc R U . . .
H43B H 0.783804 0.161543 0.216141 0.074 Uiso 1 1 calc R U . . .
C44 C 0.8338(3) 0.2309(3) 0.31257(19) 0.0467(10) Uani 1 1 d . . . . .
H44A H 0.902266 0.232829 0.325381 0.056 Uiso 1 1 calc R U . . .
H44B H 0.837626 0.282992 0.300433 0.056 Uiso 1 1 calc R U . . .
C45 C 0.8105(3) 0.3590(2) 0.40823(17) 0.0325(8) Uani 1 1 d . . . . .
C46 C 0.7532(3) 0.4318(2) 0.33322(18) 0.0399(9) Uani 1 1 d . . . . .
H46A H 0.822619 0.465846 0.335610 0.048 Uiso 1 1 calc R U . . .
H46B H 0.705156 0.424153 0.288055 0.048 Uiso 1 1 calc R U . . .
C47 C 0.6261(3) 0.4300(3) 0.37985(19) 0.0448(10) Uani 1 1 d . . . . .
H47A H 0.617047 0.376572 0.389936 0.067 Uiso 1 1 calc R U . . .
H47B H 0.577086 0.421288 0.335406 0.067 Uiso 1 1 calc R U . . .
H47C H 0.615230 0.462183 0.412792 0.067 Uiso 1 1 calc R U . . .
C48 C 0.8422(3) 0.4288(2) 0.46023(17) 0.0301(8) Uani 1 1 d . . . . .
C49 C 0.8302(3) 0.5536(2) 0.49655(17) 0.0326(8) Uani 1 1 d . . . . .
H49 H 0.806137 0.593336 0.485284 0.039 Uiso 1 1 calc R U . . .
C50 C 0.8900(3) 0.5643(2) 0.56292(16) 0.0295(8) Uani 1 1 d . . . . .
C51 C 0.9068(3) 0.6360(2) 0.61460(17) 0.0317(8) Uani 1 1 d . . . . .
C52 C 0.7559(3) 0.3925(2) 0.62643(17) 0.0341(8) Uani 1 1 d . . . . .
C53 C 0.6568(3) 0.3689(2) 0.56963(18) 0.0339(8) Uani 1 1 d . . . . .
C54 C 0.6004(3) 0.4154(2) 0.56784(18) 0.0382(9) Uani 1 1 d . . . . .
H54 H 0.626731 0.464651 0.600857 0.046 Uiso 1 1 calc R U . . .
C55 C 0.5053(3) 0.3872(3) 0.51653(19) 0.0406(9) Uani 1 1 d . . . . .
C56 C 0.4635(3) 0.3165(2) 0.46214(19) 0.0380(9) Uani 1 1 d . . . . .
C57 C 0.3367(3) 0.3530(3) 0.3841(2) 0.0486(10) Uani 1 1 d . . . . .
H57A H 0.395480 0.401961 0.384733 0.058 Uiso 1 1 calc R U . . .
H57B H 0.308194 0.370424 0.414362 0.058 Uiso 1 1 calc R U . . .
C58 C 0.2552(3) 0.3155(3) 0.3126(2) 0.0555(12) Uani 1 1 d . . . . .
H58A H 0.232598 0.356892 0.296739 0.067 Uiso 1 1 calc R U . . .
H58B H 0.284225 0.299145 0.282172 0.067 Uiso 1 1 calc R U . . .
C59 C 0.0814(4) 0.2080(4) 0.2431(2) 0.0794(18) Uani 1 1 d . . . . .
H59A H 0.059414 0.250545 0.231483 0.119 Uiso 1 1 calc R U . . .
H59B H 0.023982 0.159482 0.243220 0.119 Uiso 1 1 calc R U . . .
H59C H 0.106584 0.192573 0.210340 0.119 Uiso 1 1 calc R U . . .
C60 C 0.2005(3) 0.1771(3) 0.3359(2) 0.0566(13) Uani 1 1 d . . . . .
H60A H 0.226253 0.157891 0.304552 0.068 Uiso 1 1 calc R U . . .
H60B H 0.142024 0.129108 0.336762 0.068 Uiso 1 1 calc R U . . .
C61 C 0.2851(3) 0.2142(2) 0.4063(2) 0.0464(10) Uani 1 1 d . . . . .
H61A H 0.257304 0.227963 0.438602 0.056 Uiso 1 1 calc R U . . .
H61B H 0.310115 0.173262 0.419954 0.056 Uiso 1 1 calc R U . . .
C62 C 0.5210(3) 0.2715(2) 0.46453(18) 0.0370(9) Uani 1 1 d . . . . .
C63 C 0.5679(3) 0.1828(3) 0.4093(2) 0.0498(11) Uani 1 1 d . . . . .
H63A H 0.538931 0.132527 0.373430 0.060 Uiso 1 1 calc R U . . .
H63B H 0.616038 0.228372 0.397714 0.060 Uiso 1 1 calc R U . . .
C64 C 0.5589(4) 0.0997(3) 0.4930(3) 0.0772(17) Uani 1 1 d . . . . .
H64A H 0.600419 0.094256 0.535056 0.116 Uiso 1 1 calc R U . . .
H64B H 0.529799 0.048539 0.458818 0.116 Uiso 1 1 calc R U . . .
H64C H 0.504171 0.110354 0.498999 0.116 Uiso 1 1 calc R U . . .
C65 C 0.6141(3) 0.2950(2) 0.51913(18) 0.0345(8) Uani 1 1 d . . . . .
C66 C 0.7524(3) 0.2628(2) 0.57645(19) 0.0376(9) Uani 1 1 d . . . . .
H66 H 0.782736 0.225982 0.578272 0.045 Uiso 1 1 calc R U . . .
C67 C 0.7976(3) 0.3333(2) 0.62913(18) 0.0360(8) Uani 1 1 d . . . . .
C68 C 0.8904(3) 0.3433(3) 0.6876(2) 0.0460(10) Uani 1 1 d . . . . .
C69 C 1.5096(12) 0.5686(9) 1.3355(7) 0.021(4) Uani 0.204(9) 1 d . U P A 2
H69A H 1.524065 0.616014 1.369076 0.031 Uiso 0.204(9) 1 d R U P A 2
H69B H 1.571995 0.575534 1.328916 0.031 Uiso 0.204(9) 1 d R U P A 2
H69C H 1.483655 0.518124 1.350506 0.031 Uiso 0.204(9) 1 d R U P A 2
F1 F 1.2537(2) 0.4868(2) 1.03678(14) 0.0771(9) Uani 1 1 d . . . . .
F2 F 1.13234(18) 0.94933(18) 0.95476(14) 0.0751(9) Uani 1 1 d . . . . .
F3 F 0.95006(19) 0.25335(15) 0.50033(11) 0.0519(6) Uani 1 1 d . . . . .
F4 F 0.44711(17) 0.42778(15) 0.51901(11) 0.0521(6) Uani 1 1 d . . . . .
Lu1 Lu 0.96515(2) 0.54709(2) 0.74209(2) 0.03534(7) Uani 1 1 d . . . . .
N1 N 1.3107(3) 0.6075(3) 1.15333(19) 0.0663(12) Uani 1 1 d . . . . .
N2 N 1.4752(8) 0.6533(14) 1.2800(6) 0.158(6) Uani 0.796(9) 1 d D . P A 1
H2 H 1.456379 0.597163 1.288758 0.190 Uiso 0.796(9) 1 calc R U P A 1
N2A N 1.493(4) 0.636(7) 1.267(3) 0.158(6) Uani 0.204(9) 1 d . . P A 2
N3 N 1.0361(3) 0.6719(2) 1.02223(16) 0.0488(9) Uani 1 1 d . . . . .
N4 N 1.0568(3) 0.7294(3) 1.08174(17) 0.0620(11) Uani 1 1 d . . . . .
H4 H 0.991089 0.729559 1.079325 0.074 Uiso 1 1 calc R U . . .
N5 N 1.3353(3) 1.0194(2) 1.05813(18) 0.0563(10) Uani 1 1 d . . . . .
N6 N 1.4125(4) 1.1607(3) 1.1672(2) 0.102(2) Uani 1 1 d . . . . .
H6 H 1.350566 1.144967 1.178353 0.122 Uiso 1 1 calc R U . . .
N7 N 1.3691(2) 0.7814(2) 0.96179(16) 0.0444(8) Uani 1 1 d . . . . .
N8 N 1.4671(3) 0.8109(2) 1.01652(18) 0.0551(10) Uani 1 1 d . . . . .
N9 N 0.8053(2) 0.48824(18) 0.44770(14) 0.0304(6) Uani 1 1 d . . . . .
N10 N 0.7318(2) 0.47575(19) 0.38200(14) 0.0350(7) Uani 1 1 d . . . . .
N11 N 0.8001(2) 0.2218(2) 0.36956(16) 0.0414(8) Uani 1 1 d . . . . .
N12 N 0.7440(3) 0.0781(2) 0.27041(19) 0.0602(11) Uani 1 1 d . . . . .
H12 H 0.811362 0.076511 0.285468 0.072 Uiso 1 1 calc R U . . .
N13 N 0.6671(2) 0.24560(19) 0.52314(15) 0.0385(7) Uani 1 1 d . . . . .
N14 N 0.6234(3) 0.1693(2) 0.47199(18) 0.0494(9) Uani 1 1 d . . . . .
N15 N 0.3696(2) 0.2893(2) 0.40647(16) 0.0421(8) Uani 1 1 d . . . . .
N16 N 0.1665(3) 0.2415(2) 0.31243(16) 0.0513(9) Uani 1 1 d . . . . .
H16 H 0.140256 0.259429 0.344596 0.062 Uiso 1 1 calc R U . . .
O1 O 0.9963(2) 0.52494(19) 0.84917(13) 0.0483(7) Uani 1 1 d . . . . .
O2 O 0.86462(19) 0.58649(18) 0.78371(12) 0.0447(7) Uani 1 1 d . . . . .
O3 O 0.7975(3) 0.6344(3) 0.84681(16) 0.0801(12) Uani 1 1 d . . . . .
O4 O 1.08159(18) 0.68413(17) 0.81302(12) 0.0409(6) Uani 1 1 d . . . . .
O5 O 1.12808(18) 0.55862(17) 0.76924(12) 0.0407(6) Uani 1 1 d . . . . .
O6 O 1.2723(2) 0.55873(19) 0.83550(16) 0.0630(9) Uani 1 1 d . . . . .
O7 O 0.98579(18) 0.51040(15) 0.64119(11) 0.0328(5) Uani 1 1 d . . . . .
O8 O 0.93535(18) 0.63545(15) 0.67600(11) 0.0348(6) Uani 1 1 d . . . . .
O9 O 0.88923(19) 0.69527(16) 0.59338(12) 0.0402(6) Uani 1 1 d . . . . .
O10 O 0.79575(18) 0.46352(16) 0.66778(12) 0.0378(6) Uani 1 1 d . . . . .
O11 O 0.93795(19) 0.40965(17) 0.73459(13) 0.0423(6) Uani 1 1 d . . . . .
O12 O 0.9171(3) 0.2855(2) 0.68757(18) 0.0856(13) Uani 1 1 d . . . . .
O13 O 1.1889(2) 0.6952(2) 1.14458(15) 0.0688(10) Uani 1 1 d . . . . .
O14 O 1.4512(2) 0.93547(18) 1.05295(14) 0.0501(7) Uani 1 1 d . . . . .
O15 O 0.74494(19) 0.35055(16) 0.34402(12) 0.0374(6) Uani 1 1 d . . . . .
O16 O 0.4851(2) 0.20313(17) 0.41246(13) 0.0448(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
C1 C2 1.450(5) . ?
C1 C15 1.414(6) . ?
C1 O1 1.257(5) . ?
C2 C3 1.408(6) . ?
C2 C13 1.406(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.349(5) . ?
C4 C5 1.413(6) . ?
C4 F1 1.354(5) . ?
C5 C11 1.395(7) . ?
C5 N1 1.379(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.518(8) . ?
C6 N1 1.478(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.425(18) . ?
C7 N2A 1.94(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 N2 1.494(14) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.481(9) . ?
C9 N2 1.523(12) . ?
C9 N2A 1.21(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 N1 1.413(7) . ?
C11 C13 1.422(5) . ?
C11 O13 1.365(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N4 1.409(6) . ?
C12 O13 1.461(6) . ?
C13 N3 1.359(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(6) . ?
C14 N3 1.337(5) . ?
C15 C16 1.497(5) . ?
C16 O2 1.265(5) . ?
C16 O3 1.243(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 N4 1.469(7) . ?
C18 C19 1.481(5) . ?
C18 C33 1.433(5) . ?
C18 O4 1.256(4) . ?
C19 C20 1.383(5) . ?
C19 C31 1.395(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(5) . ?
C21 C22 1.418(5) . ?
C21 F2 1.337(5) . ?
C22 C28 1.400(6) . ?
C22 N5 1.396(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.522(6) . ?
C23 N5 1.445(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 N6 1.429(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 N6 1.465(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.509(7) . ?
C26 N6 1.476(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 N5 1.470(6) . ?
C28 C31 1.402(5) . ?
C28 O14 1.379(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 N8 1.432(5) . ?
C29 O14 1.458(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 N8 1.459(7) . ?
C31 N7 1.377(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(5) . ?
C32 N7 1.335(5) . ?
C33 C34 1.505(5) . ?
C34 O5 1.252(4) . ?
C34 O6 1.243(5) . ?
C35 C36 1.457(5) . ?
C35 C50 1.433(5) . ?
C35 O7 1.254(4) . ?
C36 C37 1.404(5) . ?
C36 C48 1.411(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.351(5) . ?
C38 C39 1.408(5) . ?
C38 F3 1.358(4) . ?
C39 C45 1.390(5) . ?
C39 N11 1.418(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.503(6) . ?
C40 N11 1.457(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 N12 1.454(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 N12 1.481(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.507(5) . ?
C43 N12 1.449(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 N11 1.460(5) . ?
C45 C48 1.400(5) . ?
C45 O15 1.374(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 N10 1.435(5) . ?
C46 O15 1.447(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 N10 1.470(5) . ?
C48 N9 1.383(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.373(5) . ?
C49 N9 1.332(4) . ?
C50 C51 1.491(5) . ?
C51 O8 1.250(4) . ?
C51 O9 1.270(4) . ?
C52 C53 1.477(5) . ?
C52 C67 1.417(5) . ?
C52 O10 1.269(4) . ?
C53 C54 1.394(5) . ?
C53 C65 1.398(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.372(5) . ?
C55 C56 1.411(5) . ?
C55 F4 1.345(4) . ?
C56 C62 1.384(5) . ?
C56 N15 1.406(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.518(5) . ?
C57 N15 1.465(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 N16 1.470(6) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 N16 1.505(5) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.517(5) . ?
C60 N16 1.491(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 N15 1.447(5) . ?
C62 C65 1.397(5) . ?
C62 O16 1.369(4) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 N14 1.440(5) . ?
C63 O16 1.449(5) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 N14 1.459(6) . ?
C65 N13 1.392(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.380(5) . ?
C66 N13 1.331(4) . ?
C67 C68 1.497(5) . ?
C68 O11 1.262(5) . ?
C68 O12 1.239(5) . ?
C69 H69A 0.9599 . ?
C69 H69B 0.9604 . ?
C69 H69C 0.9599 . ?
Lu1 O1 2.292(3) . ?
Lu1 O2 2.268(3) . ?
Lu1 O4 2.382(3) . ?
Lu1 O5 2.269(2) . ?
Lu1 O7 2.344(2) . ?
Lu1 O8 2.285(2) . ?
Lu1 O10 2.320(2) . ?
Lu1 O11 2.296(3) . ?
N2 H2 0.9800 . ?
N3 N4 1.423(5) . ?
N4 H4 0.9800 . ?
N6 H6 0.9800 . ?
N7 N8 1.430(4) . ?
N9 N10 1.427(4) . ?
N12 H12 0.9800 . ?
N13 N14 1.433(4) . ?
N16 H16 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 C1 C2 116.6(4) . . ?
O1 C1 C2 119.0(4) . . ?
O1 C1 C15 124.4(3) . . ?
C3 C2 C1 121.0(4) . . ?
C13 C2 C1 120.2(4) . . ?
C13 C2 C3 118.9(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 125.3(4) . . ?
C3 C4 F1 116.9(4) . . ?
F1 C4 C5 117.8(4) . . ?
C11 C5 C4 115.6(4) . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 C11 121.9(4) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
N1 C6 H6A 109.7 . . ?
N1 C6 H6B 109.7 . . ?
N1 C6 C7 109.9(4) . . ?
C6 C7 H7A 110.3 . . ?
C6 C7 H7B 110.3 . . ?
C6 C7 N2A 99(2) . . ?
H7A C7 H7B 108.5 . . ?
N2 C7 C6 107.1(9) . . ?
N2 C7 H7A 110.3 . . ?
N2 C7 H7B 110.3 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H9AA C9 H9AB 108.1 . . ?
H9BC C9 H9BD 107.9 . . ?
C10 C9 H9AA 109.5 . . ?
C10 C9 H9AB 109.5 . . ?
C10 C9 H9BC 109.2 . . ?
C10 C9 H9BD 109.2 . . ?
C10 C9 N2 110.6(7) . . ?
N2 C9 H9AA 109.5 . . ?
N2 C9 H9AB 109.5 . . ?
N2A C9 H9BC 109.2 . . ?
N2A C9 H9BD 109.2 . . ?
N2A C9 C10 112(4) . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
N1 C10 C9 113.2(6) . . ?
N1 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
C5 C11 C13 121.0(4) . . ?
O13 C11 C5 120.3(4) . . ?
O13 C11 C13 118.6(4) . . ?
H12A C12 H12B 108.1 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 O13 110.8(4) . . ?
O13 C12 H12A 109.5 . . ?
O13 C12 H12B 109.5 . . ?
C2 C13 C11 120.2(4) . . ?
N3 C13 C2 119.4(3) . . ?
N3 C13 C11 120.4(4) . . ?
C15 C14 H14 118.7 . . ?
N3 C14 H14 118.7 . . ?
N3 C14 C15 122.5(4) . . ?
C1 C15 C16 123.2(4) . . ?
C14 C15 C1 119.6(3) . . ?
C14 C15 C16 117.1(4) . . ?
O2 C16 C15 117.4(4) . . ?
O3 C16 C15 118.9(4) . . ?
O3 C16 O2 123.6(4) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
C33 C18 C19 115.8(3) . . ?
O4 C18 C19 119.1(3) . . ?
O4 C18 C33 125.1(3) . . ?
C20 C19 C18 122.2(3) . . ?
C20 C19 C31 118.1(4) . . ?
C31 C19 C18 119.7(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 123.2(4) . . ?
F2 C21 C20 118.8(3) . . ?
F2 C21 C22 117.9(3) . . ?
C28 C22 C21 115.1(3) . . ?
N5 C22 C21 125.6(4) . . ?
N5 C22 C28 119.3(3) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
N5 C23 H23A 110.0 . . ?
N5 C23 H23B 110.0 . . ?
N5 C23 C24 108.7(4) . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
N6 C24 C23 112.6(5) . . ?
N6 C24 H24A 109.1 . . ?
N6 C24 H24B 109.1 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
N6 C26 H26A 109.3 . . ?
N6 C26 H26B 109.3 . . ?
N6 C26 C27 111.8(4) . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
N5 C27 C26 108.8(5) . . ?
N5 C27 H27A 109.9 . . ?
N5 C27 H27B 109.9 . . ?
C22 C28 C31 121.7(3) . . ?
O14 C28 C22 117.7(3) . . ?
O14 C28 C31 120.5(3) . . ?
H29A C29 H29B 107.8 . . ?
N8 C29 H29A 109.1 . . ?
N8 C29 H29B 109.1 . . ?
N8 C29 O14 112.5(4) . . ?
O14 C29 H29A 109.1 . . ?
O14 C29 H29B 109.1 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
C19 C31 C28 120.7(4) . . ?
N7 C31 C19 119.9(3) . . ?
N7 C31 C28 119.3(3) . . ?
C33 C32 H32 118.8 . . ?
N7 C32 H32 118.8 . . ?
N7 C32 C33 122.4(4) . . ?
C18 C33 C34 123.6(3) . . ?
C32 C33 C18 120.4(3) . . ?
C32 C33 C34 116.0(3) . . ?
O5 C34 C33 118.6(4) . . ?
O6 C34 C33 117.7(3) . . ?
O6 C34 O5 123.7(4) . . ?
C50 C35 C36 116.0(3) . . ?
O7 C35 C36 119.3(3) . . ?
O7 C35 C50 124.7(3) . . ?
C37 C36 C35 121.3(3) . . ?
C37 C36 C48 118.3(3) . . ?
C48 C36 C35 120.3(3) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.8(3) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 C39 125.0(3) . . ?
C37 C38 F3 117.5(3) . . ?
F3 C38 C39 117.5(3) . . ?
C38 C39 N11 124.3(3) . . ?
C45 C39 C38 115.9(3) . . ?
C45 C39 N11 119.7(3) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.0 . . ?
C41 C40 H40B 110.0 . . ?
N11 C40 H40A 110.0 . . ?
N11 C40 H40B 110.0 . . ?
N11 C40 C41 108.5(4) . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
N12 C41 C40 110.4(4) . . ?
N12 C41 H41A 109.6 . . ?
N12 C41 H41B 109.6 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N12 C42 H42A 109.5 . . ?
N12 C42 H42B 109.5 . . ?
N12 C42 H42C 109.5 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
N12 C43 H43A 109.3 . . ?
N12 C43 H43B 109.3 . . ?
N12 C43 C44 111.5(4) . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.2 . . ?
N11 C44 C43 109.6(4) . . ?
N11 C44 H44A 109.8 . . ?
N11 C44 H44B 109.8 . . ?
C39 C45 C48 120.7(3) . . ?
O15 C45 C39 119.2(3) . . ?
O15 C45 C48 120.0(3) . . ?
H46A C46 H46B 107.8 . . ?
N10 C46 H46A 109.0 . . ?
N10 C46 H46B 109.0 . . ?
N10 C46 O15 112.8(3) . . ?
O15 C46 H46A 109.0 . . ?
O15 C46 H46B 109.0 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N10 C47 H47A 109.5 . . ?
N10 C47 H47B 109.5 . . ?
N10 C47 H47C 109.5 . . ?
C45 C48 C36 121.0(3) . . ?
N9 C48 C36 118.8(3) . . ?
N9 C48 C45 120.2(3) . . ?
C50 C49 H49 118.8 . . ?
N9 C49 H49 118.8 . . ?
N9 C49 C50 122.4(3) . . ?
C35 C50 C51 121.4(3) . . ?
C49 C50 C35 120.4(3) . . ?
C49 C50 C51 118.2(3) . . ?
O8 C51 C50 119.9(3) . . ?
O8 C51 O9 122.6(3) . . ?
O9 C51 C50 117.5(3) . . ?
C67 C52 C53 116.3(3) . . ?
O10 C52 C53 117.4(3) . . ?
O10 C52 C67 126.3(3) . . ?
C54 C53 C52 121.2(3) . . ?
C54 C53 C65 118.7(3) . . ?
C65 C53 C52 119.9(3) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 C53 118.9(3) . . ?
C55 C54 H54 120.6 . . ?
C54 C55 C56 123.7(3) . . ?
F4 C55 C54 118.3(3) . . ?
F4 C55 C56 117.9(3) . . ?
C62 C56 C55 116.5(3) . . ?
C62 C56 N15 118.4(3) . . ?
N15 C56 C55 125.1(3) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 110.0 . . ?
C58 C57 H57B 110.0 . . ?
N15 C57 H57A 110.0 . . ?
N15 C57 H57B 110.0 . . ?
N15 C57 C58 108.6(4) . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
N16 C58 C57 109.3(4) . . ?
N16 C58 H58A 109.8 . . ?
N16 C58 H58B 109.8 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N16 C59 H59A 109.5 . . ?
N16 C59 H59B 109.5 . . ?
N16 C59 H59C 109.5 . . ?
H60A C60 H60B 108.1 . . ?
C61 C60 H60A 109.6 . . ?
C61 C60 H60B 109.6 . . ?
N16 C60 H60A 109.6 . . ?
N16 C60 H60B 109.6 . . ?
N16 C60 C61 110.1(3) . . ?
C60 C61 H61A 109.7 . . ?
C60 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
N15 C61 C60 109.9(4) . . ?
N15 C61 H61A 109.7 . . ?
N15 C61 H61B 109.7 . . ?
C56 C62 C65 120.8(3) . . ?
O16 C62 C56 118.9(3) . . ?
O16 C62 C65 120.3(3) . . ?
H63A C63 H63B 107.8 . . ?
N14 C63 H63A 109.0 . . ?
N14 C63 H63B 109.0 . . ?
N14 C63 O16 113.1(4) . . ?
O16 C63 H63A 109.0 . . ?
O16 C63 H63B 109.0 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N14 C64 H64A 109.5 . . ?
N14 C64 H64B 109.5 . . ?
N14 C64 H64C 109.5 . . ?
C62 C65 C53 121.1(3) . . ?
N13 C65 C53 118.9(3) . . ?
N13 C65 C62 120.0(3) . . ?
C67 C66 H66 118.8 . . ?
N13 C66 H66 118.8 . . ?
N13 C66 C67 122.4(3) . . ?
C52 C67 C68 122.8(3) . . ?
C66 C67 C52 120.1(3) . . ?
C66 C67 C68 117.1(3) . . ?
O11 C68 C67 118.9(4) . . ?
O12 C68 C67 118.1(4) . . ?
O12 C68 O11 123.0(4) . . ?
H69A C69 H69B 109.4 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O1 Lu1 O4 76.99(10) . . ?
O1 Lu1 O7 141.69(9) . . ?
O1 Lu1 O10 112.78(10) . . ?
O1 Lu1 O11 72.21(10) . . ?
O2 Lu1 O1 72.91(9) . . ?
O2 Lu1 O4 76.48(9) . . ?
O2 Lu1 O5 142.73(9) . . ?
O2 Lu1 O7 142.80(8) . . ?
O2 Lu1 O8 79.01(9) . . ?
O2 Lu1 O10 74.06(9) . . ?
O2 Lu1 O11 116.22(10) . . ?
O5 Lu1 O1 80.28(9) . . ?
O5 Lu1 O4 72.55(9) . . ?
O5 Lu1 O7 71.85(8) . . ?
O5 Lu1 O8 112.18(9) . . ?
O5 Lu1 O10 141.70(9) . . ?
O5 Lu1 O11 78.03(10) . . ?
O7 Lu1 O4 117.14(9) . . ?
O8 Lu1 O1 144.63(9) . . ?
O8 Lu1 O4 75.86(8) . . ?
O8 Lu1 O7 72.15(8) . . ?
O8 Lu1 O10 78.62(9) . . ?
O8 Lu1 O11 141.34(8) . . ?
O10 Lu1 O4 144.01(9) . . ?
O10 Lu1 O7 77.58(9) . . ?
O11 Lu1 O4 140.30(8) . . ?
O11 Lu1 O7 76.62(9) . . ?
O11 Lu1 O10 72.83(9) . . ?
C5 N1 C6 121.7(4) . . ?
C5 N1 C10 123.5(4) . . ?
C10 N1 C6 112.1(4) . . ?
C7 N2 C8 110.1(14) . . ?
C7 N2 C9 109.6(11) . . ?
C7 N2 H2 109.4 . . ?
C8 N2 C9 108.8(8) . . ?
C8 N2 H2 109.4 . . ?
C9 N2 H2 109.4 . . ?
C9 N2A C7 97(6) . . ?
C13 N3 N4 118.8(3) . . ?
C14 N3 C13 121.5(4) . . ?
C14 N3 N4 119.7(4) . . ?
C12 N4 C17 114.3(4) . . ?
C12 N4 N3 108.8(4) . . ?
C12 N4 H4 107.6 . . ?
C17 N4 H4 107.6 . . ?
N3 N4 C17 110.5(4) . . ?
N3 N4 H4 107.6 . . ?
C22 N5 C23 121.8(3) . . ?
C22 N5 C27 115.3(4) . . ?
C23 N5 C27 113.0(4) . . ?
C24 N6 C25 112.8(6) . . ?
C24 N6 C26 109.9(4) . . ?
C24 N6 H6 107.7 . . ?
C25 N6 C26 110.7(4) . . ?
C25 N6 H6 107.7 . . ?
C26 N6 H6 107.7 . . ?
C31 N7 N8 119.8(3) . . ?
C32 N7 C31 121.8(3) . . ?
C32 N7 N8 118.3(3) . . ?
C29 N8 C30 114.6(4) . . ?
N7 N8 C29 106.7(3) . . ?
N7 N8 C30 109.3(4) . . ?
C48 N9 N10 119.2(3) . . ?
C49 N9 C48 121.9(3) . . ?
C49 N9 N10 118.7(3) . . ?
C46 N10 C47 112.6(3) . . ?
N9 N10 C46 107.8(3) . . ?
N9 N10 C47 109.9(3) . . ?
C39 N11 C40 119.8(3) . . ?
C39 N11 C44 116.3(3) . . ?
C40 N11 C44 112.6(3) . . ?
C41 N12 C42 111.3(4) . . ?
C41 N12 H12 107.9 . . ?
C42 N12 H12 107.9 . . ?
C43 N12 C41 110.3(4) . . ?
C43 N12 C42 111.4(4) . . ?
C43 N12 H12 107.9 . . ?
C65 N13 N14 119.2(3) . . ?
C66 N13 C65 121.8(3) . . ?
C66 N13 N14 118.6(3) . . ?
C63 N14 C64 113.7(3) . . ?
N13 N14 C63 107.3(3) . . ?
N13 N14 C64 109.5(4) . . ?
C56 N15 C57 117.9(3) . . ?
C56 N15 C61 115.4(3) . . ?
C61 N15 C57 112.7(3) . . ?
C58 N16 C59 109.8(4) . . ?
C58 N16 C60 110.1(3) . . ?
C58 N16 H16 108.0 . . ?
C59 N16 H16 108.0 . . ?
C60 N16 C59 112.6(3) . . ?
C60 N16 H16 108.0 . . ?
C1 O1 Lu1 129.3(3) . . ?
C16 O2 Lu1 139.0(3) . . ?
C18 O4 Lu1 131.8(2) . . ?
C34 O5 Lu1 137.2(3) . . ?
C35 O7 Lu1 128.6(2) . . ?
C51 O8 Lu1 138.7(2) . . ?
C52 O10 Lu1 130.6(2) . . ?
C68 O11 Lu1 135.4(2) . . ?
C11 O13 C12 109.4(3) . . ?
C28 O14 C29 111.1(3) . . ?
C45 O15 C46 110.6(3) . . ?
C62 O16 C63 111.4(3) . . ?

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
C1 C2 C3 C4 179.2(4) . . . . ?
C1 C2 C13 C11 -177.3(4) . . . . ?
C1 C2 C13 N3 3.9(6) . . . . ?
C1 C15 C16 O2 -16.2(7) . . . . ?
C1 C15 C16 O3 160.7(5) . . . . ?
C2 C1 C15 C14 2.0(6) . . . . ?
C2 C1 C15 C16 -179.2(4) . . . . ?
C2 C1 O1 Lu1 -143.2(3) . . . . ?
C2 C3 C4 C5 -3.6(7) . . . . ?
C2 C3 C4 F1 173.5(4) . . . . ?
C2 C13 N3 C14 -0.8(6) . . . . ?
C2 C13 N3 N4 -177.0(4) . . . . ?
C3 C2 C13 C11 2.1(6) . . . . ?
C3 C2 C13 N3 -176.7(4) . . . . ?
C3 C4 C5 C11 5.3(7) . . . . ?
C3 C4 C5 N1 -173.6(5) . . . . ?
C4 C5 C11 C13 -3.1(6) . . . . ?
C4 C5 C11 O13 179.6(4) . . . . ?
C4 C5 N1 C6 -134.0(5) . . . . ?
C4 C5 N1 C10 26.0(7) . . . . ?
C5 C11 C13 C2 -0.3(7) . . . . ?
C5 C11 C13 N3 178.5(4) . . . . ?
C5 C11 O13 C12 -151.1(4) . . . . ?
C6 C7 N2 C8 -177.6(10) . . . . ?
C6 C7 N2 C9 62.7(13) . . . . ?
C7 C6 N1 C5 -140.9(6) . . . . ?
C7 C6 N1 C10 57.0(7) . . . . ?
C9 C10 N1 C5 146.5(6) . . . . ?
C9 C10 N1 C6 -51.8(7) . . . . ?
C10 C9 N2 C7 -57.7(16) . . . . ?
C10 C9 N2 C8 -178.2(13) . . . . ?
C10 C9 N2A C7 -73(5) . . . . ?
C11 C5 N1 C6 47.2(7) . . . . ?
C11 C5 N1 C10 -152.8(5) . . . . ?
C11 C13 N3 C14 -179.6(4) . . . . ?
C11 C13 N3 N4 4.2(6) . . . . ?
C13 C2 C3 C4 -0.2(6) . . . . ?
C13 C11 O13 C12 31.6(6) . . . . ?
C13 N3 N4 C12 -32.8(6) . . . . ?
C13 N3 N4 C17 93.6(5) . . . . ?
C14 C15 C16 O2 162.6(4) . . . . ?
C14 C15 C16 O3 -20.5(7) . . . . ?
C14 N3 N4 C12 151.0(4) . . . . ?
C14 N3 N4 C17 -82.7(5) . . . . ?
C15 C1 C2 C3 176.2(4) . . . . ?
C15 C1 C2 C13 -4.4(6) . . . . ?
C15 C1 O1 Lu1 36.5(6) . . . . ?
C15 C14 N3 C13 -1.7(7) . . . . ?
C15 C14 N3 N4 174.5(4) . . . . ?
C15 C16 O2 Lu1 -7.5(7) . . . . ?
C18 C19 C20 C21 178.2(4) . . . . ?
C18 C19 C31 C28 178.9(4) . . . . ?
C18 C19 C31 N7 0.5(6) . . . . ?
C18 C33 C34 O5 5.9(6) . . . . ?
C18 C33 C34 O6 -173.5(4) . . . . ?
C19 C18 C33 C32 0.3(6) . . . . ?
C19 C18 C33 C34 -179.8(4) . . . . ?
C19 C18 O4 Lu1 -161.2(3) . . . . ?
C19 C20 C21 C22 0.8(7) . . . . ?
C19 C20 C21 F2 -176.3(4) . . . . ?
C19 C31 N7 C32 -0.3(6) . . . . ?
C19 C31 N7 N8 -175.5(4) . . . . ?
C20 C19 C31 C28 -2.1(6) . . . . ?
C20 C19 C31 N7 179.6(4) . . . . ?
C20 C21 C22 C28 2.2(7) . . . . ?
C20 C21 C22 N5 -179.8(5) . . . . ?
C21 C22 C28 C31 -5.2(7) . . . . ?
C21 C22 C28 O14 175.6(4) . . . . ?
C21 C22 N5 C23 -22.5(8) . . . . ?
C21 C22 N5 C27 120.7(5) . . . . ?
C22 C28 C31 C19 5.3(7) . . . . ?
C22 C28 C31 N7 -176.3(4) . . . . ?
C22 C28 O14 C29 -160.0(4) . . . . ?
C23 C24 N6 C25 -179.0(5) . . . . ?
C23 C24 N6 C26 56.9(6) . . . . ?
C24 C23 N5 C22 -159.2(5) . . . . ?
C24 C23 N5 C27 56.8(6) . . . . ?
C26 C27 N5 C22 156.5(4) . . . . ?
C26 C27 N5 C23 -57.1(5) . . . . ?
C27 C26 N6 C24 -56.7(8) . . . . ?
C27 C26 N6 C25 178.1(7) . . . . ?
C28 C22 N5 C23 155.4(5) . . . . ?
C28 C22 N5 C27 -61.4(6) . . . . ?
C28 C31 N7 C32 -178.6(4) . . . . ?
C28 C31 N7 N8 6.2(6) . . . . ?
C31 C19 C20 C21 -0.9(6) . . . . ?
C31 C28 O14 C29 20.7(6) . . . . ?
C31 N7 N8 C29 -37.3(5) . . . . ?
C31 N7 N8 C30 87.1(5) . . . . ?
C32 C33 C34 O5 -174.2(4) . . . . ?
C32 C33 C34 O6 6.4(6) . . . . ?
C32 N7 N8 C29 147.3(4) . . . . ?
C32 N7 N8 C30 -88.3(5) . . . . ?
C33 C18 C19 C20 -179.6(4) . . . . ?
C33 C18 C19 C31 -0.5(5) . . . . ?
C33 C18 O4 Lu1 19.4(6) . . . . ?
C33 C32 N7 C31 0.1(7) . . . . ?
C33 C32 N7 N8 175.3(4) . . . . ?
C33 C34 O5 Lu1 -35.8(6) . . . . ?
C35 C36 C37 C38 173.4(3) . . . . ?
C35 C36 C48 C45 -173.8(3) . . . . ?
C35 C36 C48 N9 3.7(5) . . . . ?
C35 C50 C51 O8 -17.9(5) . . . . ?
C35 C50 C51 O9 163.4(3) . . . . ?
C36 C35 C50 C49 0.4(5) . . . . ?
C36 C35 C50 C51 178.7(3) . . . . ?
C36 C35 O7 Lu1 -140.3(3) . . . . ?
C36 C37 C38 C39 -1.1(6) . . . . ?
C36 C37 C38 F3 178.7(3) . . . . ?
C36 C48 N9 C49 -0.4(5) . . . . ?
C36 C48 N9 N10 -175.1(3) . . . . ?
C37 C36 C48 C45 2.0(5) . . . . ?
C37 C36 C48 N9 179.5(3) . . . . ?
C37 C38 C39 C45 4.7(6) . . . . ?
C37 C38 C39 N11 -173.6(4) . . . . ?
C38 C39 C45 C48 -4.9(5) . . . . ?
C38 C39 C45 O15 177.5(3) . . . . ?
C38 C39 N11 C40 29.8(6) . . . . ?
C38 C39 N11 C44 -111.3(4) . . . . ?
C39 C45 C48 C36 1.8(5) . . . . ?
C39 C45 C48 N9 -175.7(3) . . . . ?
C39 C45 O15 C46 -157.8(3) . . . . ?
C40 C41 N12 C42 176.3(4) . . . . ?
C40 C41 N12 C43 -59.7(5) . . . . ?
C41 C40 N11 C39 159.7(4) . . . . ?
C41 C40 N11 C44 -57.9(5) . . . . ?
C43 C44 N11 C39 -160.4(3) . . . . ?
C43 C44 N11 C40 55.7(5) . . . . ?
C44 C43 N12 C41 57.4(5) . . . . ?
C44 C43 N12 C42 -178.6(4) . . . . ?
C45 C39 N11 C40 -148.5(4) . . . . ?
C45 C39 N11 C44 70.4(5) . . . . ?
C45 C48 N9 C49 177.1(3) . . . . ?
C45 C48 N9 N10 2.4(5) . . . . ?
C48 C36 C37 C38 -2.3(5) . . . . ?
C48 C45 O15 C46 24.6(4) . . . . ?
C48 N9 N10 C46 -32.2(4) . . . . ?
C48 N9 N10 C47 90.9(4) . . . . ?
C49 C50 C51 O8 160.5(3) . . . . ?
C49 C50 C51 O9 -18.2(5) . . . . ?
C49 N9 N10 C46 152.9(3) . . . . ?
C49 N9 N10 C47 -84.0(4) . . . . ?
C50 C35 C36 C37 -179.3(3) . . . . ?
C50 C35 C36 C48 -3.7(5) . . . . ?
C50 C35 O7 Lu1 38.3(5) . . . . ?
C50 C49 N9 C48 -3.0(5) . . . . ?
C50 C49 N9 N10 171.7(3) . . . . ?
C50 C51 O8 Lu1 -4.9(5) . . . . ?
C52 C53 C54 C55 -175.3(4) . . . . ?
C52 C53 C65 C62 -179.4(3) . . . . ?
C52 C53 C65 N13 -0.8(5) . . . . ?
C52 C67 C68 O11 -4.7(6) . . . . ?
C52 C67 C68 O12 175.3(4) . . . . ?
C53 C52 C67 C66 7.3(5) . . . . ?
C53 C52 C67 C68 -172.7(3) . . . . ?
C53 C52 O10 Lu1 -158.7(2) . . . . ?
C53 C54 C55 C56 -4.6(6) . . . . ?
C53 C54 C55 F4 173.5(3) . . . . ?
C53 C65 N13 C66 5.8(6) . . . . ?
C53 C65 N13 N14 179.3(3) . . . . ?
C54 C53 C65 C62 5.5(6) . . . . ?
C54 C53 C65 N13 -175.9(3) . . . . ?
C54 C55 C56 C62 4.1(6) . . . . ?
C54 C55 C56 N15 -175.5(4) . . . . ?
C55 C56 C62 C65 1.3(6) . . . . ?
C55 C56 C62 O16 -178.9(4) . . . . ?
C55 C56 N15 C57 30.8(6) . . . . ?
C55 C56 N15 C61 -106.6(5) . . . . ?
C56 C62 C65 C53 -6.0(6) . . . . ?
C56 C62 C65 N13 175.3(4) . . . . ?
C56 C62 O16 C63 158.7(4) . . . . ?
C57 C58 N16 C59 175.3(3) . . . . ?
C57 C58 N16 C60 -60.2(4) . . . . ?
C58 C57 N15 C56 162.2(4) . . . . ?
C58 C57 N15 C61 -59.4(5) . . . . ?
C60 C61 N15 C56 -163.1(3) . . . . ?
C60 C61 N15 C57 57.3(4) . . . . ?
C61 C60 N16 C58 57.9(5) . . . . ?
C61 C60 N16 C59 -179.2(4) . . . . ?
C62 C56 N15 C57 -148.8(4) . . . . ?
C62 C56 N15 C61 73.8(5) . . . . ?
C62 C65 N13 C66 -175.5(4) . . . . ?
C62 C65 N13 N14 -2.0(5) . . . . ?
C65 C53 C54 C55 -0.2(6) . . . . ?
C65 C62 O16 C63 -21.4(5) . . . . ?
C65 N13 N14 C63 32.9(5) . . . . ?
C65 N13 N14 C64 -90.9(4) . . . . ?
C66 C67 C68 O11 175.3(4) . . . . ?
C66 C67 C68 O12 -4.7(6) . . . . ?
C66 N13 N14 C63 -153.3(4) . . . . ?
C66 N13 N14 C64 82.8(4) . . . . ?
C67 C52 C53 C54 169.5(4) . . . . ?
C67 C52 C53 C65 -5.5(5) . . . . ?
C67 C52 O10 Lu1 21.0(6) . . . . ?
C67 C66 N13 C65 -4.1(6) . . . . ?
C67 C66 N13 N14 -177.7(4) . . . . ?
C67 C68 O11 Lu1 -29.4(6) . . . . ?
F1 C4 C5 C11 -171.8(4) . . . . ?
F1 C4 C5 N1 9.3(6) . . . . ?
F2 C21 C22 C28 179.3(4) . . . . ?
F2 C21 C22 N5 -2.7(7) . . . . ?
F3 C38 C39 C45 -175.0(3) . . . . ?
F3 C38 C39 N11 6.7(6) . . . . ?
F4 C55 C56 C62 -174.0(3) . . . . ?
F4 C55 C56 N15 6.4(6) . . . . ?
N1 C5 C11 C13 175.8(4) . . . . ?
N1 C5 C11 O13 -1.5(7) . . . . ?
N1 C6 C7 N2 -62.8(9) . . . . ?
N1 C6 C7 N2A -59(3) . . . . ?
N2 C9 C10 N1 51.1(13) . . . . ?
N2A C9 C10 N1 73(5) . . . . ?
N3 C14 C15 C1 1.0(7) . . . . ?
N3 C14 C15 C16 -177.9(4) . . . . ?
N4 C12 O13 C11 -62.2(6) . . . . ?
N5 C22 C28 C31 176.7(4) . . . . ?
N5 C22 C28 O14 -2.6(6) . . . . ?
N5 C23 C24 N6 -57.0(6) . . . . ?
N6 C26 C27 N5 55.6(7) . . . . ?
N7 C32 C33 C18 -0.1(7) . . . . ?
N7 C32 C33 C34 180.0(4) . . . . ?
N8 C29 O14 C28 -55.0(5) . . . . ?
N9 C49 C50 C35 2.9(5) . . . . ?
N9 C49 C50 C51 -175.4(3) . . . . ?
N10 C46 O15 C45 -57.4(4) . . . . ?
N11 C39 C45 C48 173.5(3) . . . . ?
N11 C39 C45 O15 -4.1(5) . . . . ?
N11 C40 C41 N12 59.0(5) . . . . ?
N12 C43 C44 N11 -54.7(5) . . . . ?
N13 C66 C67 C52 -2.8(6) . . . . ?
N13 C66 C67 C68 177.2(4) . . . . ?
N14 C63 O16 C62 55.7(4) . . . . ?
N15 C56 C62 C65 -179.1(4) . . . . ?
N15 C56 C62 O16 0.8(6) . . . . ?
N15 C57 C58 N16 59.7(4) . . . . ?
N16 C60 C61 N15 -55.4(5) . . . . ?
O1 C1 C2 C3 -4.1(6) . . . . ?
O1 C1 C2 C13 175.3(4) . . . . ?
O1 C1 C15 C14 -177.7(4) . . . . ?
O1 C1 C15 C16 1.1(7) . . . . ?
O3 C16 O2 Lu1 175.8(3) . . . . ?
O4 C18 C19 C20 1.0(6) . . . . ?
O4 C18 C19 C31 -180.0(4) . . . . ?
O4 C18 C33 C32 179.7(4) . . . . ?
O4 C18 C33 C34 -0.4(6) . . . . ?
O6 C34 O5 Lu1 143.6(4) . . . . ?
O7 C35 C36 C37 -0.6(5) . . . . ?
O7 C35 C36 C48 175.0(3) . . . . ?
O7 C35 C50 C49 -178.2(3) . . . . ?
O7 C35 C50 C51 0.1(5) . . . . ?
O9 C51 O8 Lu1 173.7(2) . . . . ?
O10 C52 C53 C54 -10.8(5) . . . . ?
O10 C52 C53 C65 174.2(3) . . . . ?
O10 C52 C67 C66 -172.4(4) . . . . ?
O10 C52 C67 C68 7.6(6) . . . . ?
O12 C68 O11 Lu1 150.6(4) . . . . ?
O13 C11 C13 C2 177.0(4) . . . . ?
O13 C11 C13 N3 -4.2(6) . . . . ?
O13 C12 N4 C17 -62.2(6) . . . . ?
O13 C12 N4 N3 61.8(5) . . . . ?
O14 C28 C31 C19 -175.4(4) . . . . ?
O14 C28 C31 N7 2.9(6) . . . . ?
O14 C29 N8 C30 -59.1(5) . . . . ?
O14 C29 N8 N7 62.0(4) . . . . ?
O15 C45 C48 C36 179.3(3) . . . . ?
O15 C45 C48 N9 1.9(5) . . . . ?
O15 C46 N10 C47 -61.1(4) . . . . ?
O15 C46 N10 N9 60.3(4) . . . . ?
O16 C62 C65 C53 174.1(4) . . . . ?
O16 C62 C65 N13 -4.5(6) . . . . ?
O16 C63 N14 C64 61.0(5) . . . . ?
O16 C63 N14 N13 -60.2(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.823 -0.255 -0.385 1945.7 350.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1122-czf-xyj-tm-1
_database_code_depnum_ccdc_archive 'CCDC 2296221'
loop_
_audit_author_name
_audit_author_address
'Yan-cheng Liu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H75 F4 N16 O16 Tm'
_chemical_formula_sum            'C68 H85 F4 N16 O44 Tm'
_chemical_formula_weight         2075.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   15.0283(6)
_cell_length_b                   18.2290(7)
_cell_length_c                   21.2597(9)
_cell_angle_alpha                69.501(4)
_cell_angle_beta                 74.423(4)
_cell_angle_gamma                67.627(4)
_cell_volume                     4982.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7655
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.5287
_cell_measurement_theta_min      2.9327
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.1275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46844
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.939
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -91.00  -63.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -57.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega   14.00   49.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889   57.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   24.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  4 omega  -58.00  -31.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -57.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   -9.00   18.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega   -2.00   24.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega  -46.00    6.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -38.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
  8 omega   -1.00   90.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000 -120.0000 182

#__ type_ start__ end____ width___ exp.time_
  9 omega  -12.00   89.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   77.0000    0.0000 202

#__ type_ start__ end____ width___ exp.time_
 10 omega    6.00   35.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -57.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   -3.00   92.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   55.0000  158.0000 190
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0408242000
_diffrn_orient_matrix_UB_12      0.0363569000
_diffrn_orient_matrix_UB_13      -0.0013214000
_diffrn_orient_matrix_UB_21      -0.0289337000
_diffrn_orient_matrix_UB_22      -0.0235879000
_diffrn_orient_matrix_UB_23      0.0239313000
_diffrn_orient_matrix_UB_31      0.0128981000
_diffrn_orient_matrix_UB_32      0.0064104000
_diffrn_orient_matrix_UB_33      0.0269438000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12433
_reflns_number_total             20351
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         6.627
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         20351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0997
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1728P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2593
_refine_ls_wR_factor_ref         0.2947
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N9(H9), N13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B),
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C31(H31A,H31B),
  C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C49(H49A,
 H49B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
 C66(H66A,H66B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C14(H14), C25(H25), C30(H30), C42(H42), C47(H47), C59(H59), C64(H64)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C65(H65A,
 H65B,H65C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.59061(3) 0.95837(2) 0.74361(2) 0.04501(17) Uani 1 1 d . . . . .
F1 F 0.2390(5) 0.9951(4) 1.0273(3) 0.0796(18) Uani 1 1 d . . . . .
F2 F 0.8157(4) 0.5649(4) 0.9599(3) 0.0823(19) Uani 1 1 d . . . . .
F3 F 0.9858(4) 1.0732(3) 0.5141(2) 0.0592(14) Uani 1 1 d . . . . .
F4 F 0.3300(4) 1.2361(3) 0.4909(3) 0.0611(14) Uani 1 1 d . . . . .
O1 O 0.5360(4) 0.9807(4) 0.8507(3) 0.0520(15) Uani 1 1 d . . . . .
O2 O 0.7250(4) 0.9247(4) 0.7918(3) 0.0488(14) Uani 1 1 d . . . . .
O3 O 0.8322(5) 0.8764(5) 0.8621(3) 0.0703(19) Uani 1 1 d . . . . .
O4 O 0.4950(6) 0.8090(4) 1.1485(3) 0.0699(19) Uani 1 1 d . . . . .
O5 O 0.6079(4) 0.8229(4) 0.8177(2) 0.0474(14) Uani 1 1 d . . . . .
O6 O 0.4425(4) 0.9397(4) 0.7703(3) 0.0527(15) Uani 1 1 d . . . . .
O7 O 0.3021(5) 0.9298(4) 0.8319(3) 0.0610(17) Uani 1 1 d . . . . .
O8 O 0.4959(6) 0.5566(5) 1.0512(4) 0.090(3) Uani 1 1 d . . . . .
O9 O 0.6785(4) 1.0440(3) 0.6685(3) 0.0448(13) Uani 1 1 d . . . . .
O10 O 0.4870(4) 1.0934(3) 0.7292(3) 0.0492(14) Uani 1 1 d . . . . .
O11 O 0.3991(5) 1.2198(5) 0.6818(4) 0.081(2) Uani 1 1 d . . . . .
O12 O 0.7383(4) 1.2913(4) 0.4000(3) 0.0528(15) Uani 1 1 d . . . . .
O13 O 0.8001(5) 0.8105(4) 0.6026(3) 0.0512(14) Uani 1 1 d . . . . .
O14 O 0.7054(4) 0.8734(3) 0.6805(3) 0.0424(13) Uani 1 1 d . . . . .
O15 O 0.5363(4) 0.9894(3) 0.6412(2) 0.0409(12) Uani 1 1 d . . . . .
O16 O 0.6136(4) 1.1390(4) 0.3392(3) 0.0480(14) Uani 1 1 d . . . . .
N1 N 0.1917(9) 0.8134(8) 1.2732(5) 0.107(4) Uani 1 1 d . . . . .
H1 H 0.145071 0.863393 1.287125 0.129 Uiso 1 1 calc R U . . .
N2 N 0.2954(7) 0.8880(6) 1.1492(4) 0.076(3) Uani 1 1 d . . . . .
N3 N 0.6600(7) 0.7788(5) 1.0924(4) 0.072(3) Uani 1 1 d . . . . .
N4 N 0.6254(6) 0.8361(5) 1.0293(3) 0.0548(19) Uani 1 1 d . . . . .
N5 N 0.7684(9) 0.3418(7) 1.1667(6) 0.113(4) Uani 1 1 d . . . . .
N6 N 0.6894(6) 0.4816(5) 1.0594(5) 0.073(3) Uani 1 1 d . . . . .
N7 N 0.3584(8) 0.6765(6) 1.0167(5) 0.091(3) Uani 1 1 d . . . . .
N8 N 0.4253(7) 0.7135(5) 0.9638(4) 0.078(3) Uani 1 1 d . . . . .
N9 N 1.0872(5) 1.2471(5) 0.2968(4) 0.060(2) Uani 1 1 d . . . . .
H9 H 1.130665 1.231852 0.330773 0.072 Uiso 1 1 calc R U . . .
N10 N 0.9316(5) 1.2021(5) 0.3945(3) 0.0512(18) Uani 1 1 d . . . . .
N11 N 0.5723(6) 1.3286(4) 0.4603(4) 0.0548(19) Uani 1 1 d . . . . .
N12 N 0.6015(5) 1.2535(4) 0.5146(3) 0.0416(16) Uani 1 1 d . . . . .
N13 N 0.3619(7) 1.4042(5) 0.2537(4) 0.073(3) Uani 1 1 d . . . . .
H13 H 0.292254 1.405710 0.267306 0.088 Uiso 1 1 calc R U . . .
N14 N 0.4411(6) 1.2657(5) 0.3594(4) 0.0537(19) Uani 1 1 d . . . . .
N15 N 0.7435(5) 1.0183(4) 0.3813(3) 0.0470(17) Uani 1 1 d . . . . .
N16 N 0.6851(5) 1.0106(4) 0.4482(3) 0.0438(17) Uani 1 1 d . . . . .
C1 C 0.5683(7) 0.9350(5) 0.9051(4) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.4971(7) 0.9264(5) 0.9681(4) 0.046(2) Uani 1 1 d . . . . .
C3 C 0.3946(7) 0.9662(6) 0.9684(4) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.370243 1.000641 0.927373 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3326(8) 0.9545(6) 1.0275(5) 0.059(2) Uani 1 1 d . . . . .
C5 C 0.3630(8) 0.8993(6) 1.0913(4) 0.054(2) Uani 1 1 d . . . . .
C6 C 0.3088(9) 0.8857(7) 1.2135(4) 0.070(3) Uani 1 1 d . . . . .
H6A H 0.262248 0.935643 1.226305 0.084 Uiso 1 1 calc R U . . .
H6B H 0.375557 0.886020 1.210351 0.084 Uiso 1 1 calc R U . . .
C7 C 0.2936(11) 0.8099(8) 1.2676(6) 0.097(4) Uani 1 1 d . . . . .
H7A H 0.339373 0.759470 1.255126 0.116 Uiso 1 1 calc R U . . .
H7B H 0.305499 0.808582 1.311610 0.116 Uiso 1 1 calc R U . . .
C8 C 0.1830(15) 0.7346(12) 1.3286(9) 0.167(8) Uani 1 1 d . . . . .
H8A H 0.184368 0.694047 1.307611 0.251 Uiso 1 1 calc R U . . .
H8B H 0.121565 0.747587 1.359641 0.251 Uiso 1 1 calc R U . . .
H8C H 0.237672 0.711594 1.354072 0.251 Uiso 1 1 calc R U . . .
C9 C 0.1789(13) 0.8166(11) 1.2057(7) 0.127(6) Uani 1 1 d . . . . .
H9A H 0.221508 0.764182 1.195266 0.152 Uiso 1 1 calc R U . . .
H9B H 0.110663 0.820437 1.207940 0.152 Uiso 1 1 calc R U . . .
C10 C 0.2004(11) 0.8845(10) 1.1507(6) 0.107(5) Uani 1 1 d . . . . .
H10A H 0.197813 0.877943 1.106972 0.128 Uiso 1 1 calc R U . . .
H10B H 0.150240 0.937013 1.156151 0.128 Uiso 1 1 calc R U . . .
C11 C 0.4614(8) 0.8629(6) 1.0902(4) 0.056(2) Uani 1 1 d . . . . .
C12 C 0.5927(10) 0.8100(8) 1.1492(5) 0.091(4) Uani 1 1 d . . . . .
H12A H 0.615076 0.774318 1.193051 0.110 Uiso 1 1 calc R U . . .
H12B H 0.590632 0.866870 1.143527 0.110 Uiso 1 1 calc R U . . .
C13 C 0.6718(11) 0.6957(7) 1.0961(5) 0.101(5) Uani 1 1 d . . . . .
H13A H 0.607754 0.689961 1.101317 0.152 Uiso 1 1 calc R U . . .
H13B H 0.703685 0.657628 1.135273 0.152 Uiso 1 1 calc R U . . .
H13C H 0.711959 0.682604 1.054367 0.152 Uiso 1 1 calc R U . . .
C14 C 0.6925(7) 0.8446(6) 0.9740(4) 0.056(2) Uani 1 1 d . . . . .
H14 H 0.759208 0.815641 0.978069 0.067 Uiso 1 1 calc R U . . .
C15 C 0.6679(7) 0.8945(6) 0.9105(4) 0.049(2) Uani 1 1 d . . . . .
C16 C 0.7479(6) 0.8992(5) 0.8520(4) 0.046(2) Uani 1 1 d . . . . .
C17 C 0.5289(8) 0.8745(5) 1.0291(4) 0.052(2) Uani 1 1 d . . . . .
C18 C 0.7774(13) 0.2649(10) 1.2171(9) 0.160(8) Uani 1 1 d . . . . .
H18A H 0.773908 0.224783 1.197672 0.240 Uiso 1 1 calc R U . . .
H18B H 0.724457 0.271960 1.255403 0.240 Uiso 1 1 calc R U . . .
H18C H 0.840186 0.244751 1.233064 0.240 Uiso 1 1 calc R U . . .
C19 C 0.7847(10) 0.3368(8) 1.0968(9) 0.116(6) Uani 1 1 d . . . . .
H19A H 0.733399 0.319034 1.091179 0.140 Uiso 1 1 calc R U . . .
H19B H 0.848493 0.295271 1.087881 0.140 Uiso 1 1 calc R U . . .
C20 C 0.7826(9) 0.4230(6) 1.0448(6) 0.078(3) Uani 1 1 d . . . . .
H20A H 0.835179 0.440373 1.049038 0.094 Uiso 1 1 calc R U . . .
H20B H 0.792868 0.419627 0.997763 0.094 Uiso 1 1 calc R U . . .
C21 C 0.6691(11) 0.4825(8) 1.1272(6) 0.107(5) Uani 1 1 d . . . . .
H21A H 0.603274 0.521687 1.135902 0.129 Uiso 1 1 calc R U . . .
H21B H 0.716569 0.502324 1.135599 0.129 Uiso 1 1 calc R U . . .
C22 C 0.6739(12) 0.3968(10) 1.1768(8) 0.156(9) Uani 1 1 d . . . . .
H22A H 0.656928 0.400340 1.224160 0.187 Uiso 1 1 calc R U . . .
H22B H 0.626483 0.376491 1.168942 0.187 Uiso 1 1 calc R U . . .
C23 C 0.6586(8) 0.5588(6) 1.0097(5) 0.063(3) Uani 1 1 d . . . . .
C24 C 0.7188(7) 0.5985(6) 0.9614(4) 0.056(2) Uani 1 1 d . . . . .
C25 C 0.6851(7) 0.6743(6) 0.9131(4) 0.055(2) Uani 1 1 d . . . . .
H25 H 0.730087 0.698742 0.880117 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5881(7) 0.7124(5) 0.9138(4) 0.046(2) Uani 1 1 d . . . . .
C27 C 0.5479(7) 0.7930(5) 0.8626(4) 0.044(2) Uani 1 1 d . . . . .
C28 C 0.4461(7) 0.8236(5) 0.8676(4) 0.048(2) Uani 1 1 d . . . . .
C29 C 0.3919(7) 0.9037(6) 0.8204(4) 0.051(2) Uani 1 1 d . . . . .
C30 C 0.3868(8) 0.7859(7) 0.9184(5) 0.072(3) Uani 1 1 d . . . . .
H30 H 0.318057 0.810615 0.921999 0.087 Uiso 1 1 calc R U . . .
C31 C 0.3995(9) 0.5905(8) 1.0274(7) 0.096(4) Uani 1 1 d . . . . .
H31A H 0.407625 0.577279 0.984376 0.115 Uiso 1 1 calc R U . . .
H31B H 0.354099 0.563173 1.061576 0.115 Uiso 1 1 calc R U . . .
C32 C 0.3472(10) 0.7078(9) 1.0732(7) 0.102(4) Uani 1 1 d . . . . .
H32A H 0.406827 0.681061 1.093716 0.152 Uiso 1 1 calc R U . . .
H32B H 0.292128 0.695836 1.107247 0.152 Uiso 1 1 calc R U . . .
H32C H 0.334914 0.767622 1.056921 0.152 Uiso 1 1 calc R U . . .
C33 C 0.5627(9) 0.5967(7) 1.0068(5) 0.074(3) Uani 1 1 d . . . . .
C34 C 0.5247(8) 0.6756(6) 0.9629(5) 0.065(3) Uani 1 1 d . . . . .
C35 C 1.1406(8) 1.2795(7) 0.2292(5) 0.085(4) Uani 1 1 d . . . . .
H35A H 1.209568 1.246014 0.226446 0.128 Uiso 1 1 calc R U . . .
H35B H 1.134636 1.336957 0.223144 0.128 Uiso 1 1 calc R U . . .
H35C H 1.112988 1.276993 0.193502 0.128 Uiso 1 1 calc R U . . .
C36 C 1.0667(7) 1.1717(6) 0.3038(4) 0.061(3) Uani 1 1 d . . . . .
H36A H 1.127728 1.129613 0.291011 0.073 Uiso 1 1 calc R U . . .
H36B H 1.020707 1.184241 0.272839 0.073 Uiso 1 1 calc R U . . .
C37 C 1.0224(7) 1.1381(6) 0.3773(4) 0.056(2) Uani 1 1 d . . . . .
H37A H 1.008393 1.087297 0.382295 0.068 Uiso 1 1 calc R U . . .
H37B H 1.068758 1.124219 0.408353 0.068 Uiso 1 1 calc R U . . .
C38 C 0.9494(7) 1.2778(6) 0.3872(5) 0.057(2) Uani 1 1 d . . . . .
H38A H 0.992311 1.266714 0.419788 0.068 Uiso 1 1 calc R U . . .
H38B H 0.886913 1.319479 0.398325 0.068 Uiso 1 1 calc R U . . .
C39 C 0.9969(7) 1.3122(6) 0.3155(5) 0.066(3) Uani 1 1 d . . . . .
H39A H 0.951126 1.329951 0.283126 0.079 Uiso 1 1 calc R U . . .
H39B H 1.013180 1.360928 0.313279 0.079 Uiso 1 1 calc R U . . .
C40 C 0.8646(6) 1.1808(5) 0.4529(4) 0.043(2) Uani 1 1 d . . . . .
C41 C 0.8917(6) 1.1136(5) 0.5103(4) 0.0416(18) Uani 1 1 d . . . . .
C42 C 0.8227(7) 1.0889(5) 0.5638(4) 0.047(2) Uani 1 1 d . . . . .
H42 H 0.842874 1.040779 0.599940 0.057 Uiso 1 1 calc R U . . .
C43 C 0.7268(6) 1.1333(5) 0.5647(4) 0.0411(19) Uani 1 1 d . . . . .
C44 C 0.6512(6) 1.1116(5) 0.6236(4) 0.0404(18) Uani 1 1 d . . . . .
C45 C 0.5541(6) 1.1690(5) 0.6242(4) 0.0418(19) Uani 1 1 d . . . . .
C46 C 0.4737(7) 1.1627(5) 0.6818(4) 0.050(2) Uani 1 1 d . . . . .
C47 C 0.5349(7) 1.2388(5) 0.5679(4) 0.045(2) Uani 1 1 d . . . . .
H47 H 0.470893 1.277308 0.568324 0.054 Uiso 1 1 calc R U . . .
C48 C 0.5811(9) 1.3971(6) 0.4770(6) 0.081(3) Uani 1 1 d . . . . .
H48A H 0.531590 1.409355 0.515957 0.122 Uiso 1 1 calc R U . . .
H48B H 0.571400 1.446176 0.437781 0.122 Uiso 1 1 calc R U . . .
H48C H 0.646034 1.381465 0.488436 0.122 Uiso 1 1 calc R U . . .
C49 C 0.6331(7) 1.3145(6) 0.3997(4) 0.061(3) Uani 1 1 d . . . . .
H49A H 0.614224 1.365237 0.362023 0.073 Uiso 1 1 calc R U . . .
H49B H 0.620995 1.270069 0.390005 0.073 Uiso 1 1 calc R U . . .
C50 C 0.7686(6) 1.2247(5) 0.4549(4) 0.0413(19) Uani 1 1 d . . . . .
C51 C 0.6979(7) 1.2045(5) 0.5104(4) 0.042(2) Uani 1 1 d . . . . .
C52 C 0.3700(10) 1.4702(8) 0.1935(6) 0.100(4) Uani 1 1 d . . . . .
H52A H 0.317911 1.521215 0.198695 0.150 Uiso 1 1 calc R U . . .
H52B H 0.364192 1.456596 0.154369 0.150 Uiso 1 1 calc R U . . .
H52C H 0.433389 1.478032 0.186124 0.150 Uiso 1 1 calc R U . . .
C53 C 0.3925(9) 1.4139(6) 0.3087(5) 0.072(3) Uani 1 1 d . . . . .
H53A H 0.351741 1.467614 0.317445 0.087 Uiso 1 1 calc R U . . .
H53B H 0.461092 1.413374 0.295506 0.087 Uiso 1 1 calc R U . . .
C54 C 0.3830(9) 1.3429(6) 0.3742(6) 0.075(3) Uani 1 1 d . . . . .
H54A H 0.405884 1.348693 0.411157 0.091 Uiso 1 1 calc R U . . .
H54B H 0.313939 1.344878 0.389085 0.091 Uiso 1 1 calc R U . . .
C55 C 0.4154(8) 1.2542(6) 0.3037(5) 0.061(3) Uani 1 1 d . . . . .
H55A H 0.348571 1.250384 0.316172 0.073 Uiso 1 1 calc R U . . .
H55B H 0.460697 1.202062 0.293993 0.073 Uiso 1 1 calc R U . . .
C56 C 0.4205(9) 1.3262(7) 0.2411(5) 0.075(3) Uani 1 1 d . . . . .
H56A H 0.489045 1.325373 0.225602 0.090 Uiso 1 1 calc R U . . .
H56B H 0.398119 1.319691 0.204134 0.090 Uiso 1 1 calc R U . . .
C57 C 0.4720(7) 1.1937(5) 0.4135(4) 0.047(2) Uani 1 1 d . . . . .
C58 C 0.4176(7) 1.1836(5) 0.4802(4) 0.052(2) Uani 1 1 d . . . . .
C59 C 0.4499(6) 1.1177(5) 0.5345(4) 0.0422(19) Uani 1 1 d . . . . .
H59 H 0.410938 1.112455 0.578140 0.051 Uiso 1 1 calc R U . . .
C60 C 0.5421(6) 1.0578(5) 0.5244(4) 0.0391(18) Uani 1 1 d . . . . .
C61 C 0.5848(7) 0.9932(5) 0.5820(4) 0.043(2) Uani 1 1 d . . . . .
C62 C 0.6785(6) 0.9374(5) 0.5658(4) 0.0402(19) Uani 1 1 d . . . . .
C63 C 0.7303(6) 0.8693(5) 0.6205(4) 0.0426(19) Uani 1 1 d . . . . .
C64 C 0.7243(6) 0.9479(5) 0.4993(4) 0.0392(18) Uani 1 1 d . . . . .
H64 H 0.785925 0.909241 0.489263 0.047 Uiso 1 1 calc R U . . .
C65 C 0.8098(7) 1.0642(6) 0.3750(4) 0.051(2) Uani 1 1 d . . . . .
H65A H 0.772832 1.113551 0.390770 0.077 Uiso 1 1 calc R U . . .
H65B H 0.839160 1.080767 0.327288 0.077 Uiso 1 1 calc R U . . .
H65C H 0.861207 1.028755 0.402708 0.077 Uiso 1 1 calc R U . . .
C66 C 0.6778(7) 1.0574(6) 0.3339(4) 0.051(2) Uani 1 1 d . . . . .
H66A H 0.637705 1.022139 0.340862 0.061 Uiso 1 1 calc R U . . .
H66B H 0.715408 1.062669 0.287394 0.061 Uiso 1 1 calc R U . . .
C67 C 0.5599(6) 1.1321(5) 0.4039(4) 0.0401(18) Uani 1 1 d . . . . .
C68 C 0.5954(6) 1.0664(5) 0.4581(4) 0.0403(19) 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
Tm1 O1 2.327(6) . ?
Tm1 O2 2.287(6) . ?
Tm1 O5 2.377(5) . ?
Tm1 O6 2.271(6) . ?
Tm1 O9 2.329(5) . ?
Tm1 O10 2.320(6) . ?
Tm1 O14 2.314(6) . ?
Tm1 O15 2.338(5) . ?
F1 C4 1.318(11) . ?
F2 C24 1.343(11) . ?
F3 C41 1.333(9) . ?
F4 C58 1.316(11) . ?
O1 C1 1.259(9) . ?
O2 C16 1.292(9) . ?
O3 C16 1.228(10) . ?
O4 C11 1.365(10) . ?
O4 C12 1.479(15) . ?
O5 C27 1.253(9) . ?
O6 C29 1.264(9) . ?
O7 C29 1.234(11) . ?
O8 C31 1.493(13) . ?
O8 C33 1.414(11) . ?
O9 C44 1.264(9) . ?
O10 C46 1.295(10) . ?
O11 C46 1.205(11) . ?
O12 C49 1.475(11) . ?
O12 C50 1.384(9) . ?
O13 C63 1.269(10) . ?
O14 C63 1.249(9) . ?
O15 C61 1.267(9) . ?
O16 C66 1.457(11) . ?
O16 C67 1.387(9) . ?
N1 H1 1.0000 . ?
N1 C7 1.482(16) . ?
N1 C8 1.532(18) . ?
N1 C9 1.475(16) . ?
N2 C5 1.378(12) . ?
N2 C6 1.419(12) . ?
N2 C10 1.444(16) . ?
N3 N4 1.462(10) . ?
N3 C12 1.482(14) . ?
N3 C13 1.432(14) . ?
N4 C14 1.333(11) . ?
N4 C17 1.350(12) . ?
N5 C18 1.419(15) . ?
N5 C19 1.469(19) . ?
N5 C22 1.403(17) . ?
N6 C20 1.436(14) . ?
N6 C21 1.396(16) . ?
N6 C23 1.427(11) . ?
N7 N8 1.451(12) . ?
N7 C31 1.408(15) . ?
N7 C32 1.447(17) . ?
N8 C30 1.355(12) . ?
N8 C34 1.385(13) . ?
N9 H9 1.0000 . ?
N9 C35 1.485(11) . ?
N9 C36 1.470(12) . ?
N9 C39 1.491(12) . ?
N10 C37 1.475(12) . ?
N10 C38 1.453(10) . ?
N10 C40 1.412(10) . ?
N11 N12 1.452(9) . ?
N11 C48 1.470(13) . ?
N11 C49 1.408(12) . ?
N12 C47 1.320(10) . ?
N12 C51 1.380(11) . ?
N13 H13 1.0000 . ?
N13 C52 1.433(11) . ?
N13 C53 1.450(13) . ?
N13 C56 1.435(14) . ?
N14 C54 1.437(13) . ?
N14 C55 1.441(11) . ?
N14 C57 1.423(10) . ?
N15 N16 1.448(9) . ?
N15 C65 1.482(10) . ?
N15 C66 1.411(10) . ?
N16 C64 1.340(9) . ?
N16 C68 1.360(11) . ?
C1 C2 1.474(11) . ?
C1 C15 1.411(12) . ?
C2 C3 1.430(13) . ?
C2 C17 1.391(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.351(12) . ?
C4 C5 1.444(13) . ?
C5 C11 1.369(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.506(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.446(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C17 1.424(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.393(11) . ?
C15 C16 1.484(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.568(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.536(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.369(12) . ?
C23 C33 1.350(14) . ?
C24 C25 1.406(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.354(13) . ?
C26 C27 1.505(11) . ?
C26 C34 1.381(12) . ?
C27 C28 1.403(12) . ?
C28 C29 1.520(12) . ?
C28 C30 1.364(12) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.410(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.531(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.520(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.413(11) . ?
C40 C50 1.355(12) . ?
C41 C42 1.391(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.357(12) . ?
C43 C44 1.498(10) . ?
C43 C51 1.412(10) . ?
C44 C45 1.435(12) . ?
C45 C46 1.478(11) . ?
C45 C47 1.405(10) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.406(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.551(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.516(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.422(13) . ?
C57 C67 1.390(13) . ?
C58 C59 1.377(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.418(12) . ?
C60 C61 1.460(10) . ?
C60 C68 1.411(11) . ?
C61 C62 1.426(12) . ?
C62 C63 1.495(10) . ?
C62 C64 1.378(11) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.387(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tm1 O5 77.0(2) . . ?
O1 Tm1 O9 113.8(2) . . ?
O1 Tm1 O15 141.2(2) . . ?
O2 Tm1 O1 72.6(2) . . ?
O2 Tm1 O5 75.13(19) . . ?
O2 Tm1 O9 75.13(19) . . ?
O2 Tm1 O10 116.4(2) . . ?
O2 Tm1 O14 79.7(2) . . ?
O2 Tm1 O15 144.12(19) . . ?
O6 Tm1 O1 78.4(2) . . ?
O6 Tm1 O2 140.31(19) . . ?
O6 Tm1 O5 72.4(2) . . ?
O6 Tm1 O9 142.9(2) . . ?
O6 Tm1 O10 78.6(2) . . ?
O6 Tm1 O14 113.1(2) . . ?
O6 Tm1 O15 72.87(19) . . ?
O9 Tm1 O5 143.0(2) . . ?
O9 Tm1 O15 77.77(18) . . ?
O10 Tm1 O1 72.7(2) . . ?
O10 Tm1 O5 141.5(2) . . ?
O10 Tm1 O9 72.74(19) . . ?
O10 Tm1 O15 76.46(19) . . ?
O14 Tm1 O1 145.28(19) . . ?
O14 Tm1 O5 76.01(19) . . ?
O14 Tm1 O9 77.52(19) . . ?
O14 Tm1 O10 140.18(18) . . ?
O14 Tm1 O15 71.78(18) . . ?
O15 Tm1 O5 116.93(18) . . ?
C1 O1 Tm1 127.3(6) . . ?
C16 O2 Tm1 138.1(5) . . ?
C11 O4 C12 110.1(7) . . ?
C27 O5 Tm1 131.3(6) . . ?
C29 O6 Tm1 138.9(6) . . ?
C33 O8 C31 112.1(8) . . ?
C44 O9 Tm1 130.4(5) . . ?
C46 O10 Tm1 137.9(6) . . ?
C50 O12 C49 111.8(6) . . ?
C63 O14 Tm1 139.7(5) . . ?
C61 O15 Tm1 129.2(5) . . ?
C67 O16 C66 109.3(6) . . ?
C7 N1 H1 110.5 . . ?
C7 N1 C8 104.3(12) . . ?
C8 N1 H1 110.5 . . ?
C9 N1 H1 110.5 . . ?
C9 N1 C7 107.1(10) . . ?
C9 N1 C8 113.8(12) . . ?
C5 N2 C6 122.9(9) . . ?
C5 N2 C10 124.6(9) . . ?
C6 N2 C10 112.2(9) . . ?
N4 N3 C12 107.3(8) . . ?
C13 N3 N4 110.9(8) . . ?
C13 N3 C12 115.4(9) . . ?
C14 N4 N3 116.9(8) . . ?
C14 N4 C17 123.6(8) . . ?
C17 N4 N3 119.4(7) . . ?
C18 N5 C19 114.2(14) . . ?
C22 N5 C18 110.3(12) . . ?
C22 N5 C19 105.8(12) . . ?
C21 N6 C20 111.4(9) . . ?
C21 N6 C23 117.4(10) . . ?
C23 N6 C20 119.2(9) . . ?
C31 N7 N8 106.7(10) . . ?
C31 N7 C32 116.7(10) . . ?
C32 N7 N8 104.5(10) . . ?
C30 N8 N7 117.7(9) . . ?
C30 N8 C34 122.7(8) . . ?
C34 N8 N7 119.5(8) . . ?
C35 N9 H9 106.5 . . ?
C35 N9 C39 111.4(7) . . ?
C36 N9 H9 106.5 . . ?
C36 N9 C35 114.0(9) . . ?
C36 N9 C39 111.4(7) . . ?
C39 N9 H9 106.5 . . ?
C38 N10 C37 111.5(7) . . ?
C40 N10 C37 119.8(7) . . ?
C40 N10 C38 113.3(7) . . ?
N12 N11 C48 108.8(7) . . ?
C49 N11 N12 107.3(7) . . ?
C49 N11 C48 112.5(8) . . ?
C47 N12 N11 117.4(7) . . ?
C47 N12 C51 123.4(7) . . ?
C51 N12 N11 119.0(6) . . ?
C52 N13 H13 108.9 . . ?
C52 N13 C53 110.2(8) . . ?
C52 N13 C56 110.2(10) . . ?
C53 N13 H13 108.9 . . ?
C56 N13 H13 108.9 . . ?
C56 N13 C53 109.8(8) . . ?
C54 N14 C55 113.5(8) . . ?
C57 N14 C54 119.8(8) . . ?
C57 N14 C55 116.5(7) . . ?
N16 N15 C65 108.4(6) . . ?
C66 N15 N16 106.7(6) . . ?
C66 N15 C65 114.2(6) . . ?
C64 N16 N15 117.2(7) . . ?
C64 N16 C68 122.2(7) . . ?
C68 N16 N15 120.6(6) . . ?
O1 C1 C2 117.6(8) . . ?
O1 C1 C15 124.6(7) . . ?
C15 C1 C2 117.7(7) . . ?
C3 C2 C1 122.2(7) . . ?
C17 C2 C1 119.6(9) . . ?
C17 C2 C3 118.1(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(9) . . ?
C4 C3 H3 120.2 . . ?
F1 C4 C3 118.5(9) . . ?
F1 C4 C5 117.8(8) . . ?
C3 C4 C5 123.7(10) . . ?
N2 C5 C4 120.6(10) . . ?
C11 C5 N2 123.6(9) . . ?
C11 C5 C4 115.8(8) . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
N2 C6 C7 111.5(9) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
N1 C7 C6 107.9(11) . . ?
N1 C7 H7A 110.1 . . ?
N1 C7 H7B 110.1 . . ?
C6 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 N1 114.8(11) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
N2 C10 C9 111.6(13) . . ?
N2 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
O4 C11 C5 118.8(8) . . ?
O4 C11 C17 119.1(9) . . ?
C5 C11 C17 121.9(8) . . ?
O4 C12 N3 107.6(9) . . ?
O4 C12 H12A 110.2 . . ?
O4 C12 H12B 110.2 . . ?
N3 C12 H12A 110.2 . . ?
N3 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14 119.0 . . ?
N4 C14 C15 122.1(9) . . ?
C15 C14 H14 119.0 . . ?
C1 C15 C16 123.9(7) . . ?
C14 C15 C1 118.1(8) . . ?
C14 C15 C16 117.9(8) . . ?
O2 C16 C15 117.4(7) . . ?
O3 C16 O2 122.8(8) . . ?
O3 C16 C15 119.7(8) . . ?
N4 C17 C2 118.6(8) . . ?
N4 C17 C11 120.6(8) . . ?
C2 C17 C11 120.8(9) . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.6 . . ?
N5 C19 H19B 109.6 . . ?
N5 C19 C20 110.3(11) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
N6 C20 C19 108.1(10) . . ?
N6 C20 H20A 110.1 . . ?
N6 C20 H20B 110.1 . . ?
C19 C20 H20A 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
N6 C21 H21A 109.2 . . ?
N6 C21 H21B 109.2 . . ?
N6 C21 C22 112.3(13) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
N5 C22 C21 109.4(12) . . ?
N5 C22 H22A 109.8 . . ?
N5 C22 H22B 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 N6 125.7(9) . . ?
C33 C23 N6 119.2(8) . . ?
C33 C23 C24 115.0(8) . . ?
F2 C24 C23 119.3(8) . . ?
F2 C24 C25 117.1(8) . . ?
C23 C24 C25 123.6(9) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(8) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 121.9(7) . . ?
C25 C26 C34 118.7(8) . . ?
C34 C26 C27 119.5(8) . . ?
O5 C27 C26 117.3(8) . . ?
O5 C27 C28 126.8(7) . . ?
C28 C27 C26 115.7(6) . . ?
C27 C28 C29 123.4(7) . . ?
C30 C28 C27 122.3(8) . . ?
C30 C28 C29 114.1(9) . . ?
O6 C29 C28 117.3(8) . . ?
O7 C29 O6 123.4(8) . . ?
O7 C29 C28 119.3(7) . . ?
N8 C30 C28 120.4(10) . . ?
N8 C30 H30 119.8 . . ?
C28 C30 H30 119.8 . . ?
O8 C31 H31A 109.0 . . ?
O8 C31 H31B 109.0 . . ?
N7 C31 O8 112.8(9) . . ?
N7 C31 H31A 109.0 . . ?
N7 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 O8 118.7(9) . . ?
C23 C33 C34 123.5(9) . . ?
C34 C33 O8 117.8(10) . . ?
N8 C34 C33 121.3(9) . . ?
C26 C34 N8 119.3(8) . . ?
C26 C34 C33 119.1(10) . . ?
N9 C35 H35A 109.5 . . ?
N9 C35 H35B 109.5 . . ?
N9 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N9 C36 H36A 109.7 . . ?
N9 C36 H36B 109.7 . . ?
N9 C36 C37 109.7(8) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
N10 C37 C36 108.3(8) . . ?
N10 C37 H37A 110.0 . . ?
N10 C37 H37B 110.0 . . ?
C36 C37 H37A 110.0 . . ?
C36 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
N10 C38 H38A 109.2 . . ?
N10 C38 H38B 109.2 . . ?
N10 C38 C39 111.9(8) . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
N9 C39 C38 109.2(7) . . ?
N9 C39 H39A 109.8 . . ?
N9 C39 H39B 109.8 . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
N10 C40 C41 123.4(8) . . ?
C50 C40 N10 119.8(7) . . ?
C50 C40 C41 116.8(7) . . ?
F3 C41 C40 119.5(7) . . ?
F3 C41 C42 118.7(7) . . ?
C42 C41 C40 121.8(8) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(7) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 121.7(7) . . ?
C42 C43 C51 119.2(7) . . ?
C51 C43 C44 119.0(8) . . ?
O9 C44 C43 117.1(7) . . ?
O9 C44 C45 125.5(7) . . ?
C45 C44 C43 117.4(7) . . ?
C44 C45 C46 124.7(7) . . ?
C47 C45 C44 118.1(7) . . ?
C47 C45 C46 117.1(8) . . ?
O10 C46 C45 116.8(8) . . ?
O11 C46 O10 123.3(8) . . ?
O11 C46 C45 119.8(7) . . ?
N12 C47 C45 123.0(8) . . ?
N12 C47 H47 118.5 . . ?
C45 C47 H47 118.5 . . ?
N11 C48 H48A 109.5 . . ?
N11 C48 H48B 109.5 . . ?
N11 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O12 C49 H49A 108.5 . . ?
O12 C49 H49B 108.5 . . ?
N11 C49 O12 115.3(8) . . ?
N11 C49 H49A 108.5 . . ?
N11 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
O12 C50 C51 118.5(8) . . ?
C40 C50 O12 119.0(7) . . ?
C40 C50 C51 122.5(7) . . ?
N12 C51 C43 118.8(7) . . ?
N12 C51 C50 122.1(7) . . ?
C50 C51 C43 119.1(8) . . ?
N13 C52 H52A 109.5 . . ?
N13 C52 H52B 109.5 . . ?
N13 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N13 C53 H53A 109.6 . . ?
N13 C53 H53B 109.6 . . ?
N13 C53 C54 110.3(8) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
N14 C54 C53 108.3(9) . . ?
N14 C54 H54A 110.0 . . ?
N14 C54 H54B 110.0 . . ?
C53 C54 H54A 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
N14 C55 H55A 109.7 . . ?
N14 C55 H55B 109.7 . . ?
N14 C55 C56 109.9(7) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
N13 C56 C55 112.2(9) . . ?
N13 C56 H56A 109.2 . . ?
N13 C56 H56B 109.2 . . ?
C55 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C58 C57 N14 121.8(9) . . ?
C67 C57 N14 121.0(8) . . ?
C67 C57 C58 117.1(7) . . ?
F4 C58 C57 119.6(7) . . ?
F4 C58 C59 117.5(8) . . ?
C59 C58 C57 122.8(9) . . ?
C58 C59 H59 120.4 . . ?
C58 C59 C60 119.2(8) . . ?
C60 C59 H59 120.4 . . ?
C59 C60 C61 120.9(7) . . ?
C68 C60 C59 118.3(7) . . ?
C68 C60 C61 120.6(8) . . ?
O15 C61 C60 118.9(8) . . ?
O15 C61 C62 125.1(7) . . ?
C62 C61 C60 116.0(7) . . ?
C61 C62 C63 121.0(7) . . ?
C64 C62 C61 119.8(7) . . ?
C64 C62 C63 119.1(8) . . ?
O13 C63 C62 117.2(7) . . ?
O14 C63 O13 123.1(7) . . ?
O14 C63 C62 119.6(8) . . ?
N16 C64 C62 122.5(8) . . ?
N16 C64 H64 118.8 . . ?
C62 C64 H64 118.8 . . ?
N15 C65 H65A 109.5 . . ?
N15 C65 H65B 109.5 . . ?
N15 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O16 C66 H66A 108.9 . . ?
O16 C66 H66B 108.9 . . ?
N15 C66 O16 113.3(7) . . ?
N15 C66 H66A 108.9 . . ?
N15 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
O16 C67 C57 118.6(7) . . ?
C68 C67 O16 120.2(8) . . ?
C68 C67 C57 121.2(7) . . ?
N16 C68 C60 118.7(7) . . ?
N16 C68 C67 119.9(7) . . ?
C67 C68 C60 121.3(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tm1 O1 C1 C2 -141.7(6) . . . . ?
Tm1 O1 C1 C15 41.1(11) . . . . ?
Tm1 O2 C16 O3 170.9(6) . . . . ?
Tm1 O2 C16 C15 -6.5(13) . . . . ?
Tm1 O5 C27 C26 -162.8(5) . . . . ?
Tm1 O5 C27 C28 22.2(12) . . . . ?
Tm1 O6 C29 O7 148.0(7) . . . . ?
Tm1 O6 C29 C28 -33.0(14) . . . . ?
Tm1 O9 C44 C43 -153.9(5) . . . . ?
Tm1 O9 C44 C45 26.0(12) . . . . ?
Tm1 O10 C46 O11 160.7(7) . . . . ?
Tm1 O10 C46 C45 -16.7(13) . . . . ?
Tm1 O14 C63 O13 -179.4(5) . . . . ?
Tm1 O14 C63 C62 2.4(11) . . . . ?
Tm1 O15 C61 C60 -141.4(5) . . . . ?
Tm1 O15 C61 C62 40.4(10) . . . . ?
F1 C4 C5 N2 2.0(13) . . . . ?
F1 C4 C5 C11 -175.6(8) . . . . ?
F2 C24 C25 C26 -177.6(8) . . . . ?
F3 C41 C42 C43 173.8(7) . . . . ?
F4 C58 C59 C60 177.3(7) . . . . ?
O1 C1 C2 C3 1.4(12) . . . . ?
O1 C1 C2 C17 178.0(7) . . . . ?
O1 C1 C15 C14 -178.8(8) . . . . ?
O1 C1 C15 C16 -1.3(13) . . . . ?
O4 C11 C17 N4 -3.3(13) . . . . ?
O4 C11 C17 C2 177.5(8) . . . . ?
O5 C27 C28 C29 -4.6(14) . . . . ?
O5 C27 C28 C30 179.4(10) . . . . ?
O8 C33 C34 N8 1.0(17) . . . . ?
O8 C33 C34 C26 -172.9(10) . . . . ?
O9 C44 C45 C46 7.9(13) . . . . ?
O9 C44 C45 C47 -176.0(8) . . . . ?
O12 C50 C51 N12 -6.6(11) . . . . ?
O12 C50 C51 C43 175.7(7) . . . . ?
O15 C61 C62 C63 -2.6(11) . . . . ?
O15 C61 C62 C64 -179.9(7) . . . . ?
O16 C67 C68 N16 3.0(11) . . . . ?
O16 C67 C68 C60 -179.8(7) . . . . ?
N1 C9 C10 N2 52(2) . . . . ?
N2 C5 C11 O4 3.4(14) . . . . ?
N2 C5 C11 C17 178.5(9) . . . . ?
N2 C6 C7 N1 -61.7(14) . . . . ?
N3 N4 C14 C15 177.1(8) . . . . ?
N3 N4 C17 C2 -177.6(8) . . . . ?
N3 N4 C17 C11 3.2(12) . . . . ?
N4 N3 C12 O4 62.4(10) . . . . ?
N4 C14 C15 C1 -1.8(13) . . . . ?
N4 C14 C15 C16 -179.4(8) . . . . ?
N5 C19 C20 N6 -59.1(14) . . . . ?
N6 C21 C22 N5 61(2) . . . . ?
N6 C23 C24 F2 -1.7(16) . . . . ?
N6 C23 C24 C25 179.6(10) . . . . ?
N6 C23 C33 O8 -2.9(17) . . . . ?
N6 C23 C33 C34 175.3(11) . . . . ?
N7 N8 C30 C28 179.9(10) . . . . ?
N7 N8 C34 C26 -177.9(10) . . . . ?
N7 N8 C34 C33 8.2(17) . . . . ?
N8 N7 C31 O8 61.6(13) . . . . ?
N9 C36 C37 N10 59.6(9) . . . . ?
N10 C38 C39 N9 -54.6(11) . . . . ?
N10 C40 C41 F3 8.2(12) . . . . ?
N10 C40 C41 C42 -172.9(8) . . . . ?
N10 C40 C50 O12 -1.8(11) . . . . ?
N10 C40 C50 C51 177.3(7) . . . . ?
N11 N12 C47 C45 -179.1(7) . . . . ?
N11 N12 C51 C43 177.2(7) . . . . ?
N11 N12 C51 C50 -0.5(10) . . . . ?
N12 N11 C49 O12 -58.2(9) . . . . ?
N13 C53 C54 N14 57.9(12) . . . . ?
N14 C55 C56 N13 -54.8(12) . . . . ?
N14 C57 C58 F4 9.5(12) . . . . ?
N14 C57 C58 C59 -174.5(7) . . . . ?
N14 C57 C67 O16 -5.1(11) . . . . ?
N14 C57 C67 C68 172.8(7) . . . . ?
N15 N16 C64 C62 175.6(7) . . . . ?
N15 N16 C68 C60 -178.3(6) . . . . ?
N15 N16 C68 C67 -1.1(11) . . . . ?
N16 N15 C66 O16 59.8(8) . . . . ?
C1 C2 C3 C4 178.5(8) . . . . ?
C1 C2 C17 N4 2.9(12) . . . . ?
C1 C2 C17 C11 -177.9(8) . . . . ?
C1 C15 C16 O2 -17.0(13) . . . . ?
C1 C15 C16 O3 165.5(9) . . . . ?
C2 C1 C15 C14 4.1(12) . . . . ?
C2 C1 C15 C16 -178.5(8) . . . . ?
C2 C3 C4 F1 176.5(8) . . . . ?
C2 C3 C4 C5 -3.9(14) . . . . ?
C3 C2 C17 N4 179.5(8) . . . . ?
C3 C2 C17 C11 -1.2(12) . . . . ?
C3 C4 C5 N2 -177.5(9) . . . . ?
C3 C4 C5 C11 4.8(14) . . . . ?
C4 C5 C11 O4 -179.0(8) . . . . ?
C4 C5 C11 C17 -4.0(13) . . . . ?
C5 N2 C6 C7 -128.2(12) . . . . ?
C5 N2 C10 C9 134.4(13) . . . . ?
C5 C11 C17 N4 -178.3(8) . . . . ?
C5 C11 C17 C2 2.4(13) . . . . ?
C6 N2 C5 C4 -136.6(11) . . . . ?
C6 N2 C5 C11 40.8(15) . . . . ?
C6 N2 C10 C9 -50.7(16) . . . . ?
C7 N1 C9 C10 -56.9(19) . . . . ?
C8 N1 C7 C6 179.8(11) . . . . ?
C8 N1 C9 C10 -171.6(16) . . . . ?
C9 N1 C7 C6 58.9(14) . . . . ?
C10 N2 C5 C4 37.7(16) . . . . ?
C10 N2 C5 C11 -144.9(12) . . . . ?
C10 N2 C6 C7 56.8(15) . . . . ?
C11 O4 C12 N3 -64.3(11) . . . . ?
C12 O4 C11 C5 -151.0(9) . . . . ?
C12 O4 C11 C17 33.9(12) . . . . ?
C12 N3 N4 C14 149.6(9) . . . . ?
C12 N3 N4 C17 -33.1(12) . . . . ?
C13 N3 N4 C14 -83.5(12) . . . . ?
C13 N3 N4 C17 93.8(11) . . . . ?
C13 N3 C12 O4 -61.8(12) . . . . ?
C14 N4 C17 C2 -0.5(13) . . . . ?
C14 N4 C17 C11 -179.7(9) . . . . ?
C14 C15 C16 O2 160.4(8) . . . . ?
C14 C15 C16 O3 -17.1(13) . . . . ?
C15 C1 C2 C3 178.8(8) . . . . ?
C15 C1 C2 C17 -4.7(11) . . . . ?
C17 N4 C14 C15 -0.1(14) . . . . ?
C17 C2 C3 C4 2.0(13) . . . . ?
C18 N5 C19 C20 -174.8(12) . . . . ?
C18 N5 C22 C21 173.3(15) . . . . ?
C19 N5 C22 C21 -62.7(19) . . . . ?
C20 N6 C21 C22 -56.4(15) . . . . ?
C20 N6 C23 C24 -27.5(16) . . . . ?
C20 N6 C23 C33 150.0(11) . . . . ?
C21 N6 C20 C19 54.5(13) . . . . ?
C21 N6 C23 C24 112.0(14) . . . . ?
C21 N6 C23 C33 -70.4(14) . . . . ?
C22 N5 C19 C20 63.7(16) . . . . ?
C23 N6 C20 C19 -163.8(10) . . . . ?
C23 N6 C21 C22 161.1(11) . . . . ?
C23 C24 C25 C26 1.1(15) . . . . ?
C23 C33 C34 N8 -177.2(11) . . . . ?
C23 C33 C34 C26 8.9(18) . . . . ?
C24 C23 C33 O8 174.9(10) . . . . ?
C24 C23 C33 C34 -6.9(17) . . . . ?
C24 C25 C26 C27 -178.9(8) . . . . ?
C24 C25 C26 C34 0.7(14) . . . . ?
C25 C26 C27 O5 1.8(12) . . . . ?
C25 C26 C27 C28 177.4(8) . . . . ?
C25 C26 C34 N8 -179.4(9) . . . . ?
C25 C26 C34 C33 -5.3(15) . . . . ?
C26 C27 C28 C29 -179.8(8) . . . . ?
C26 C27 C28 C30 4.3(13) . . . . ?
C27 C26 C34 N8 0.3(15) . . . . ?
C27 C26 C34 C33 174.3(9) . . . . ?
C27 C28 C29 O6 7.1(13) . . . . ?
C27 C28 C29 O7 -173.9(8) . . . . ?
C27 C28 C30 N8 -4.4(17) . . . . ?
C29 C28 C30 N8 179.3(10) . . . . ?
C30 N8 C34 C26 -0.2(17) . . . . ?
C30 N8 C34 C33 -174.1(12) . . . . ?
C30 C28 C29 O6 -176.7(9) . . . . ?
C30 C28 C29 O7 2.4(13) . . . . ?
C31 O8 C33 C23 -160.9(11) . . . . ?
C31 O8 C33 C34 20.8(16) . . . . ?
C31 N7 N8 C30 143.4(11) . . . . ?
C31 N7 N8 C34 -38.8(14) . . . . ?
C32 N7 N8 C30 -92.4(12) . . . . ?
C32 N7 N8 C34 85.4(13) . . . . ?
C32 N7 C31 O8 -54.7(15) . . . . ?
C33 O8 C31 N7 -55.0(15) . . . . ?
C33 C23 C24 F2 -179.4(10) . . . . ?
C33 C23 C24 C25 1.9(16) . . . . ?
C34 N8 C30 C28 2.2(18) . . . . ?
C34 C26 C27 O5 -177.8(8) . . . . ?
C34 C26 C27 C28 -2.2(12) . . . . ?
C35 N9 C36 C37 173.4(8) . . . . ?
C35 N9 C39 C38 -175.6(9) . . . . ?
C36 N9 C39 C38 55.9(10) . . . . ?
C37 N10 C38 C39 58.0(10) . . . . ?
C37 N10 C40 C41 26.1(11) . . . . ?
C37 N10 C40 C50 -152.2(8) . . . . ?
C38 N10 C37 C36 -59.2(9) . . . . ?
C38 N10 C40 C41 -108.9(9) . . . . ?
C38 N10 C40 C50 72.9(9) . . . . ?
C39 N9 C36 C37 -59.5(9) . . . . ?
C40 N10 C37 C36 165.1(7) . . . . ?
C40 N10 C38 C39 -163.3(8) . . . . ?
C40 C41 C42 C43 -5.2(13) . . . . ?
C40 C50 C51 N12 174.4(7) . . . . ?
C40 C50 C51 C43 -3.4(11) . . . . ?
C41 C40 C50 O12 179.9(7) . . . . ?
C41 C40 C50 C51 -1.1(11) . . . . ?
C41 C42 C43 C44 -176.2(7) . . . . ?
C41 C42 C43 C51 0.5(12) . . . . ?
C42 C43 C44 O9 -8.9(11) . . . . ?
C42 C43 C44 C45 171.2(7) . . . . ?
C42 C43 C51 N12 -174.1(7) . . . . ?
C42 C43 C51 C50 3.7(11) . . . . ?
C43 C44 C45 C46 -172.2(7) . . . . ?
C43 C44 C45 C47 3.9(11) . . . . ?
C44 C43 C51 N12 2.6(10) . . . . ?
C44 C43 C51 C50 -179.6(7) . . . . ?
C44 C45 C46 O10 -13.3(12) . . . . ?
C44 C45 C46 O11 169.2(9) . . . . ?
C44 C45 C47 N12 0.7(12) . . . . ?
C46 C45 C47 N12 177.0(7) . . . . ?
C47 N12 C51 C43 2.1(11) . . . . ?
C47 N12 C51 C50 -175.6(7) . . . . ?
C47 C45 C46 O10 170.6(7) . . . . ?
C47 C45 C46 O11 -6.9(13) . . . . ?
C48 N11 N12 C47 85.0(9) . . . . ?
C48 N11 N12 C51 -90.4(9) . . . . ?
C48 N11 C49 O12 61.4(10) . . . . ?
C49 O12 C50 C40 161.2(7) . . . . ?
C49 O12 C50 C51 -17.8(10) . . . . ?
C49 N11 N12 C47 -153.1(8) . . . . ?
C49 N11 N12 C51 31.5(10) . . . . ?
C50 O12 C49 N11 53.1(10) . . . . ?
C50 C40 C41 F3 -173.5(7) . . . . ?
C50 C40 C41 C42 5.4(12) . . . . ?
C51 N12 C47 C45 -3.9(12) . . . . ?
C51 C43 C44 O9 174.4(7) . . . . ?
C51 C43 C44 C45 -5.5(10) . . . . ?
C52 N13 C53 C54 179.5(10) . . . . ?
C52 N13 C56 C55 179.3(8) . . . . ?
C53 N13 C56 C55 57.7(11) . . . . ?
C54 N14 C55 C56 55.4(12) . . . . ?
C54 N14 C57 C58 27.8(12) . . . . ?
C54 N14 C57 C67 -148.6(9) . . . . ?
C55 N14 C54 C53 -56.8(11) . . . . ?
C55 N14 C57 C58 -115.3(10) . . . . ?
C55 N14 C57 C67 68.4(11) . . . . ?
C56 N13 C53 C54 -59.0(12) . . . . ?
C57 N14 C54 C53 159.1(8) . . . . ?
C57 N14 C55 C56 -159.3(9) . . . . ?
C57 C58 C59 C60 1.3(12) . . . . ?
C57 C67 C68 N16 -174.8(7) . . . . ?
C57 C67 C68 C60 2.4(12) . . . . ?
C58 C57 C67 O16 178.4(7) . . . . ?
C58 C57 C67 C68 -3.7(11) . . . . ?
C58 C59 C60 C61 171.9(7) . . . . ?
C58 C59 C60 C68 -2.7(11) . . . . ?
C59 C60 C61 O15 2.7(10) . . . . ?
C59 C60 C61 C62 -178.9(7) . . . . ?
C59 C60 C68 N16 178.2(7) . . . . ?
C59 C60 C68 C67 0.9(11) . . . . ?
C60 C61 C62 C63 179.2(6) . . . . ?
C60 C61 C62 C64 1.9(10) . . . . ?
C61 C60 C68 N16 3.6(11) . . . . ?
C61 C60 C68 C67 -173.6(7) . . . . ?
C61 C62 C63 O13 162.7(7) . . . . ?
C61 C62 C63 O14 -19.0(11) . . . . ?
C61 C62 C64 N16 1.7(11) . . . . ?
C63 C62 C64 N16 -175.6(7) . . . . ?
C64 N16 C68 C60 0.1(11) . . . . ?
C64 N16 C68 C67 177.3(7) . . . . ?
C64 C62 C63 O13 -20.0(10) . . . . ?
C64 C62 C63 O14 158.3(7) . . . . ?
C65 N15 N16 C64 -84.3(8) . . . . ?
C65 N15 N16 C68 94.2(8) . . . . ?
C65 N15 C66 O16 -60.0(9) . . . . ?
C66 O16 C67 C57 -156.9(7) . . . . ?
C66 O16 C67 C68 25.2(9) . . . . ?
C66 N15 N16 C64 152.2(7) . . . . ?
C66 N15 N16 C68 -29.3(9) . . . . ?
C67 O16 C66 N15 -59.3(8) . . . . ?
C67 C57 C58 F4 -174.0(7) . . . . ?
C67 C57 C58 C59 1.9(12) . . . . ?
C68 N16 C64 C62 -2.8(11) . . . . ?
C68 C60 C61 O15 177.2(7) . . . . ?
C68 C60 C61 C62 -4.5(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.962 -0.069 -0.361 2082.1 326.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1123-czf-xyj-tb
_database_code_depnum_ccdc_archive 'CCDC 2296213'
loop_
_audit_author_name
_audit_author_address
'Yan-cheng Liu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H74 F4 N16 O16 Tb'
_chemical_formula_sum            'C68 H74 F4 N16 O60 Tb'
_chemical_formula_weight         2310.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.0450(9)
_cell_length_b                   18.2526(9)
_cell_length_c                   21.3124(10)
_cell_angle_alpha                69.465(5)
_cell_angle_beta                 73.894(5)
_cell_angle_gamma                66.707(5)
_cell_volume                     4968.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11292
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.5478
_cell_measurement_theta_min      2.9734
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2350
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61871
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.979
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   11.00   43.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889   38.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega -100.00  -74.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889 -178.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   24.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega   -1.00   66.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389   38.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389  -77.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  6 omega   -7.00   94.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389   38.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega   -2.00   27.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389   57.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega   76.00  101.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389  178.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   -2.00   76.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389   57.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00  101.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389  178.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
 11 omega  -52.00   -2.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389  -38.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 12 omega  -52.00   53.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389  -38.0000   90.0000 105
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0447487000
_diffrn_orient_matrix_UB_12      0.0076637000
_diffrn_orient_matrix_UB_13      -0.0060514000
_diffrn_orient_matrix_UB_21      0.0182237000
_diffrn_orient_matrix_UB_22      -0.0374655000
_diffrn_orient_matrix_UB_23      0.0249526000
_diffrn_orient_matrix_UB_31      0.0192464000
_diffrn_orient_matrix_UB_32      -0.0217255000
_diffrn_orient_matrix_UB_33      -0.0252489000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13164
_reflns_number_total             20290
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.687
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         20290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0800
_refine_ls_restrained_S_all      1.039
_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)+(0.1229P)²+7.8069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N4(H4), N12(H12), N16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B),
 C21(H21A,H21B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
  C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C46(H46A,H46B), C56(H56A,
 H56B), C59(H59A,H59B), C60(H60A,H60B), C62(H62A,H62B), C63(H63A,H63B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C14(H14), C20(H20), C30(H30), C37(H37), C39(H39), C48(H48), C54(H54),
 C65(H65)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C), C33(H33A,H33B,
 H33C), C38(H38A,H38B,H38C), C44(H44A,H44B,H44C), C55(H55A,H55B,H55C), C61(H61A,
 H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.58894(3) 0.95808(2) 0.74393(2) 0.05555(15) Uani 1 1 d . . . . .
F F 0.9842(3) 1.0745(3) 0.5126(2) 0.0758(13) Uani 1 1 d . . . . .
F2AA F 0.3258(4) 1.2360(3) 0.4924(2) 0.0774(12) Uani 1 1 d . . . . .
F4AA F 0.8156(4) 0.5599(3) 0.9601(2) 0.0934(16) Uani 1 1 d . . . . .
F4BA F 0.2362(4) 0.9958(4) 1.0291(3) 0.0944(16) Uani 1 1 d . . . . .
O1 O 0.6051(3) 0.8205(3) 0.8192(2) 0.0537(11) Uani 1 1 d . . . . .
O2 O 0.4374(4) 0.9389(3) 0.7725(2) 0.0641(13) Uani 1 1 d . . . . .
O3 O 0.2967(4) 0.9291(4) 0.8350(3) 0.0754(15) Uani 1 1 d . . . . .
O4 O 0.4924(5) 0.5562(5) 1.0534(3) 0.107(2) Uani 1 1 d . . . . .
O5 O 0.5341(4) 0.9814(3) 0.8528(2) 0.0625(13) Uani 1 1 d . . . . .
O6 O 0.7263(4) 0.9229(3) 0.7935(2) 0.0583(12) Uani 1 1 d . . . . .
O7 O 0.8335(5) 0.8756(5) 0.8631(3) 0.0909(19) Uani 1 1 d . . . . .
O8 O 0.4955(5) 0.8080(4) 1.1499(2) 0.0813(17) Uani 1 1 d . . . . .
O9 O 0.6753(4) 1.0473(3) 0.6682(2) 0.0560(12) Uani 1 1 d . . . . .
O10 O 0.4829(4) 1.0963(3) 0.7289(2) 0.0588(12) Uani 1 1 d . . . . .
O11 O 0.3918(5) 1.2231(4) 0.6813(3) 0.091(2) Uani 1 1 d . . . . .
O12 O 0.7325(4) 1.2949(3) 0.4001(2) 0.0617(13) Uani 1 1 d . . . . .
O13 O 0.5339(3) 0.9877(3) 0.6405(2) 0.0529(11) Uani 1 1 d . . . . .
O14 O 0.7074(4) 0.8713(3) 0.6786(2) 0.0546(12) Uani 1 1 d . . . . .
O15 O 0.8024(4) 0.8110(3) 0.6000(2) 0.0623(13) Uani 1 1 d . . . . .
O16 O 0.6108(4) 1.1417(3) 0.3404(2) 0.0608(13) Uani 1 1 d . . . . .
N1 N 0.4217(6) 0.7138(5) 0.9656(4) 0.093(3) Uani 1 1 d . . . . .
N2 N 0.3527(7) 0.6778(6) 1.0187(5) 0.103(3) Uani 1 1 d . . . . .
N3 N 0.6889(6) 0.4815(5) 1.0617(4) 0.086(2) Uani 1 1 d . . . . .
N4 N 0.7651(8) 0.3395(6) 1.1674(5) 0.119(3) Uani 1 1 d . . . . .
H4 H 0.811707 0.361605 1.172434 0.143 Uiso 1 1 calc R U . . .
N5 N 0.6265(5) 0.8343(4) 1.0309(2) 0.0632(17) Uani 1 1 d . . . . .
N6 N 0.6613(6) 0.7766(5) 1.0926(3) 0.082(2) Uani 1 1 d . . . . .
N7 N 0.2938(6) 0.8886(5) 1.1514(3) 0.084(2) Uani 1 1 d . . . . .
N8 N 0.1907(8) 0.8154(7) 1.2743(5) 0.123(4) Uani 1 1 d . . . . .
N9 N 0.5977(5) 1.2552(3) 0.5138(3) 0.0538(14) Uani 1 1 d . . . . .
N10 N 0.5677(5) 1.3302(4) 0.4598(3) 0.0668(17) Uani 1 1 d . . . . .
N11 N 0.9283(5) 1.2060(4) 0.3944(3) 0.0632(16) Uani 1 1 d . . . . .
N12 N 1.0871(5) 1.2487(4) 0.2983(3) 0.0697(18) Uani 1 1 d . . . . .
H12 H 1.130233 1.232361 0.331392 0.084 Uiso 1 1 calc R U . . .
N13 N 0.6861(5) 1.0102(4) 0.4473(2) 0.0555(15) Uani 1 1 d . . . . .
N14 N 0.7423(5) 1.0205(4) 0.3809(3) 0.0613(16) Uani 1 1 d . . . . .
N15 N 0.4353(6) 1.2672(4) 0.3612(3) 0.0723(19) Uani 1 1 d . . . . .
N16 N 0.3543(7) 1.4056(5) 0.2578(4) 0.095(3) Uani 1 1 d . . . . .
H16 H 0.286405 1.405906 0.271261 0.114 Uiso 1 1 calc R U . . .
C1 C 0.3854(7) 0.9049(5) 0.8231(4) 0.066(2) Uani 1 1 d . . . . .
C2 C 0.4425(6) 0.8239(5) 0.8708(3) 0.0611(19) Uani 1 1 d . . . . .
C3 C 0.3833(7) 0.7868(6) 0.9227(4) 0.088(3) Uani 1 1 d . . . . .
H3 H 0.315696 0.812861 0.927928 0.105 Uiso 1 1 calc R U . . .
C4 C 0.3460(10) 0.7083(8) 1.0746(6) 0.122(4) Uani 1 1 d . . . . .
H4A H 0.407086 0.682091 1.091760 0.183 Uiso 1 1 calc R U . . .
H4B H 0.294363 0.695715 1.110082 0.183 Uiso 1 1 calc R U . . .
H4C H 0.332258 0.767208 1.059144 0.183 Uiso 1 1 calc R U . . .
C5 C 0.3963(8) 0.5906(7) 1.0306(5) 0.113(4) Uani 1 1 d . . . . .
H5A H 0.404349 0.576517 0.989108 0.135 Uiso 1 1 calc R U . . .
H5B H 0.352002 0.564461 1.064744 0.135 Uiso 1 1 calc R U . . .
C6 C 0.5593(7) 0.5956(5) 1.0094(4) 0.080(3) Uani 1 1 d . . . . .
C7 C 0.6572(6) 0.5577(5) 1.0130(4) 0.071(2) Uani 1 1 d . . . . .
C8 C 0.6625(10) 0.4840(7) 1.1300(5) 0.125(4) Uani 1 1 d . . . . .
H8A H 0.596221 0.521901 1.137188 0.150 Uiso 1 1 calc R U . . .
H8B H 0.706176 0.504260 1.140182 0.150 Uiso 1 1 calc R U . . .
C9 C 0.6687(11) 0.3984(9) 1.1770(6) 0.173(8) Uani 1 1 d . . . . .
H9A H 0.651402 0.400997 1.223704 0.208 Uiso 1 1 calc R U . . .
H9B H 0.621862 0.379950 1.168668 0.208 Uiso 1 1 calc R U . . .
C10 C 0.7714(11) 0.2625(8) 1.2196(8) 0.185(8) Uani 1 1 d . . . . .
H10A H 0.708017 0.255816 1.233897 0.278 Uiso 1 1 calc R U . . .
H10B H 0.793080 0.263216 1.257679 0.278 Uiso 1 1 calc R U . . .
H10C H 0.817247 0.217196 1.202115 0.278 Uiso 1 1 calc R U . . .
C11 C 0.7854(9) 0.3357(6) 1.0990(6) 0.119(4) Uani 1 1 d . . . . .
H11A H 0.737236 0.317665 1.091891 0.143 Uiso 1 1 calc R U . . .
H11B H 0.849519 0.295102 1.091042 0.143 Uiso 1 1 calc R U . . .
C12 C 0.7830(8) 0.4204(6) 1.0481(5) 0.089(3) Uani 1 1 d . . . . .
H12A H 0.834763 0.436615 1.052249 0.106 Uiso 1 1 calc R U . . .
H12B H 0.793863 0.416523 1.002144 0.106 Uiso 1 1 calc R U . . .
C13 C 0.7177(6) 0.5966(5) 0.9609(3) 0.0623(19) Uani 1 1 d . . . . .
C14 C 0.6851(6) 0.6701(5) 0.9137(3) 0.064(2) Uani 1 1 d . . . . .
H14 H 0.729776 0.692424 0.880727 0.077 Uiso 1 1 calc R U . . .
C15 C 0.5835(6) 0.7124(5) 0.9150(3) 0.061(2) Uani 1 1 d . . . . .
C16 C 0.5446(5) 0.7903(4) 0.8647(3) 0.0466(15) Uani 1 1 d . . . . .
C17 C 0.5218(7) 0.6738(6) 0.9639(4) 0.079(2) Uani 1 1 d . . . . .
C18 C 0.7488(6) 0.8962(5) 0.8523(3) 0.063(2) Uani 1 1 d . . . . .
C19 C 0.6676(6) 0.8933(4) 0.9120(3) 0.0568(17) Uani 1 1 d . . . . .
C20 C 0.6936(7) 0.8425(5) 0.9757(3) 0.066(2) Uani 1 1 d . . . . .
H20 H 0.759487 0.813977 0.979265 0.079 Uiso 1 1 calc R U . . .
C21 C 0.5933(9) 0.8070(6) 1.1496(4) 0.099(3) Uani 1 1 d . . . . .
H21A H 0.615679 0.771121 1.192074 0.118 Uiso 1 1 calc R U . . .
H21B H 0.591212 0.862490 1.144850 0.118 Uiso 1 1 calc R U . . .
C22 C 0.6680(10) 0.6929(6) 1.0967(5) 0.121(5) Uani 1 1 d . . . . .
H22A H 0.606167 0.693711 1.091690 0.182 Uiso 1 1 calc R U . . .
H22B H 0.684468 0.656299 1.139999 0.182 Uiso 1 1 calc R U . . .
H22C H 0.717929 0.673729 1.061203 0.182 Uiso 1 1 calc R U . . .
C23 C 0.4615(7) 0.8602(5) 1.0919(3) 0.067(2) Uani 1 1 d . . . . .
C24 C 0.3604(6) 0.8998(5) 1.0924(3) 0.064(2) Uani 1 1 d . . . . .
C25 C 0.3093(7) 0.8851(6) 1.2154(4) 0.082(3) Uani 1 1 d . . . . .
H25A H 0.265501 0.935195 1.228075 0.098 Uiso 1 1 calc R U . . .
H25B H 0.376138 0.882567 1.211752 0.098 Uiso 1 1 calc R U . . .
C26 C 0.2918(10) 0.8117(7) 1.2689(5) 0.114(4) Uani 1 1 d . . . . .
H26A H 0.337470 0.761335 1.257592 0.137 Uiso 1 1 calc R U . . .
H26B H 0.302098 0.811085 1.312076 0.137 Uiso 1 1 calc R U . . .
C27 C 0.1730(10) 0.8197(10) 1.2068(6) 0.130(5) Uani 1 1 d . . . . .
H27A H 0.209772 0.766699 1.196980 0.156 Uiso 1 1 calc R U . . .
H27B H 0.103935 0.829409 1.209709 0.156 Uiso 1 1 calc R U . . .
C28 C 0.2012(8) 0.8848(8) 1.1512(6) 0.114(4) Uani 1 1 d . . . . .
H28A H 0.202771 0.876000 1.108497 0.137 Uiso 1 1 calc R U . . .
H28B H 0.151357 0.937888 1.153505 0.137 Uiso 1 1 calc R U . . .
C29 C 0.3309(6) 0.9540(5) 1.0296(4) 0.066(2) Uani 1 1 d . . . . .
C30 C 0.3955(6) 0.9655(5) 0.9699(3) 0.064(2) Uani 1 1 d . . . . .
H30 H 0.371788 1.000341 0.930008 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4971(6) 0.9249(5) 0.9687(3) 0.0576(18) Uani 1 1 d . . . . .
C32 C 0.5676(6) 0.9349(4) 0.9069(3) 0.0548(17) Uani 1 1 d . . . . .
C33 C 0.1856(13) 0.7361(10) 1.3289(8) 0.179(7) Uani 1 1 d . . . . .
H33A H 0.219606 0.689634 1.310150 0.268 Uiso 1 1 calc R U . . .
H33B H 0.118255 0.739426 1.345206 0.268 Uiso 1 1 calc R U . . .
H33C H 0.215674 0.729157 1.365791 0.268 Uiso 1 1 calc R U . . .
C34 C 0.5287(6) 0.8735(5) 1.0304(3) 0.0620(19) Uani 1 1 d . . . . .
C35 C 0.4700(7) 1.1632(5) 0.6810(3) 0.0629(19) Uani 1 1 d . . . . .
C36 C 0.5508(5) 1.1716(4) 0.6235(3) 0.0502(16) Uani 1 1 d . . . . .
C37 C 0.5293(6) 1.2404(4) 0.5678(3) 0.0562(18) Uani 1 1 d . . . . .
H37 H 0.465494 1.277363 0.568115 0.067 Uiso 1 1 calc R U . . .
C38 C 0.5709(8) 1.4009(5) 0.4783(4) 0.092(3) Uani 1 1 d . . . . .
H38A H 0.521833 1.410810 0.517064 0.138 Uiso 1 1 calc R U . . .
H38B H 0.558553 1.449799 0.440744 0.138 Uiso 1 1 calc R U . . .
H38C H 0.634480 1.387462 0.488937 0.138 Uiso 1 1 calc R U . . .
C39 C 0.6307(6) 1.3167(5) 0.3995(3) 0.068(2) Uani 1 1 d . . . . .
H39 H 0.607495 1.321652 0.361564 0.081 Uiso 1 1 calc R U . . .
C40 C 0.7653(6) 1.2269(4) 0.4540(3) 0.0528(17) Uani 1 1 d . . . . .
C41 C 0.8607(6) 1.1828(5) 0.4518(3) 0.0555(17) Uani 1 1 d . . . . .
C42 C 0.9465(6) 1.2800(5) 0.3905(4) 0.0637(19) Uani 1 1 d . . . . .
H42A H 0.988531 1.267019 0.422809 0.076 Uiso 1 1 calc R U . . .
H42B H 0.885101 1.321961 0.401418 0.076 Uiso 1 1 calc R U . . .
C43 C 0.9966(6) 1.3128(5) 0.3175(4) 0.082(3) Uani 1 1 d . . . . .
H43A H 0.951878 1.329943 0.285892 0.098 Uiso 1 1 calc R U . . .
H43B H 1.011790 1.360774 0.314870 0.098 Uiso 1 1 calc R U . . .
C44 C 1.1395(7) 1.2812(7) 0.2304(4) 0.111(4) Uani 1 1 d . . . . .
H44A H 1.204677 1.242774 0.223797 0.167 Uiso 1 1 calc R U . . .
H44B H 1.142803 1.333728 0.227486 0.167 Uiso 1 1 calc R U . . .
H44C H 1.104884 1.287959 0.195973 0.167 Uiso 1 1 calc R U . . .
C45 C 1.0651(6) 1.1736(6) 0.3035(4) 0.076(2) Uani 1 1 d . . . . .
H45A H 1.125027 1.131282 0.291068 0.091 Uiso 1 1 calc R U . . .
H45B H 1.020389 1.187795 0.272591 0.091 Uiso 1 1 calc R U . . .
C46 C 1.0192(6) 1.1411(5) 0.3755(4) 0.068(2) Uani 1 1 d . . . . .
H46A H 1.004377 1.092490 0.379328 0.082 Uiso 1 1 calc R U . . .
H46B H 1.064880 1.125201 0.406150 0.082 Uiso 1 1 calc R U . . .
C47 C 0.8866(6) 1.1168(5) 0.5094(3) 0.0602(19) Uani 1 1 d . . . . .
C48 C 0.8200(6) 1.0907(5) 0.5636(3) 0.0590(18) Uani 1 1 d . . . . .
H48 H 0.840854 1.044040 0.599112 0.071 Uiso 1 1 calc R U . . .
C49 C 0.7221(5) 1.1358(4) 0.5636(3) 0.0479(15) Uani 1 1 d . . . . .
C50 C 0.6465(5) 1.1145(4) 0.6224(3) 0.0431(14) Uani 1 1 d . . . . .
C51 C 0.6929(5) 1.2067(4) 0.5108(3) 0.0494(16) Uani 1 1 d . . . . .
C52 C 0.7306(5) 0.8686(4) 0.6193(3) 0.0509(16) Uani 1 1 d . . . . .
C53 C 0.6793(5) 0.9370(4) 0.5645(3) 0.0479(15) Uani 1 1 d . . . . .
C54 C 0.7253(5) 0.9478(4) 0.4976(3) 0.0494(15) Uani 1 1 d . . . . .
H54 H 0.786417 0.909642 0.487487 0.059 Uiso 1 1 calc R U . . .
C55 C 0.8085(6) 1.0656(5) 0.3746(4) 0.066(2) Uani 1 1 d . . . . .
H55A H 0.770377 1.119429 0.381311 0.100 Uiso 1 1 calc R U . . .
H55B H 0.847522 1.071618 0.330245 0.100 Uiso 1 1 calc R U . . .
H55C H 0.850743 1.035030 0.408335 0.100 Uiso 1 1 calc R U . . .
C56 C 0.6781(6) 1.0594(5) 0.3317(4) 0.0636(19) Uani 1 1 d . . . . .
H56A H 0.640199 1.024639 0.336876 0.076 Uiso 1 1 calc R U . . .
H56B H 0.716199 1.066127 0.286460 0.076 Uiso 1 1 calc R U . . .
C57 C 0.5575(5) 1.1347(4) 0.4039(3) 0.0510(16) Uani 1 1 d . . . . .
C58 C 0.4684(6) 1.1951(4) 0.4144(3) 0.0551(18) Uani 1 1 d . . . . .
C59 C 0.4119(7) 1.2555(5) 0.3044(4) 0.069(2) Uani 1 1 d . . . . .
H59A H 0.346383 1.251877 0.315895 0.082 Uiso 1 1 calc R U . . .
H59B H 0.457649 1.203865 0.295173 0.082 Uiso 1 1 calc R U . . .
C60 C 0.4173(8) 1.3256(5) 0.2427(4) 0.090(3) Uani 1 1 d . . . . .
H60A H 0.484640 1.324900 0.227663 0.108 Uiso 1 1 calc R U . . .
H60B H 0.395874 1.319561 0.206402 0.108 Uiso 1 1 calc R U . . .
C61 C 0.3596(10) 1.4749(7) 0.1960(5) 0.120(4) Uani 1 1 d . . . . .
H61A H 0.425424 1.476446 0.182940 0.179 Uiso 1 1 calc R U . . .
H61B H 0.315715 1.526246 0.205227 0.179 Uiso 1 1 calc R U . . .
H61C H 0.341254 1.466847 0.159864 0.179 Uiso 1 1 calc R U . . .
C62 C 0.3830(9) 1.4145(6) 0.3134(5) 0.096(3) Uani 1 1 d . . . . .
H62A H 0.342585 1.467975 0.321392 0.115 Uiso 1 1 calc R U . . .
H62B H 0.450658 1.413021 0.301107 0.115 Uiso 1 1 calc R U . . .
C63 C 0.3725(8) 1.3468(5) 0.3778(5) 0.089(3) Uani 1 1 d . . . . .
H63A H 0.394102 1.352809 0.413967 0.106 Uiso 1 1 calc R U . . .
H63B H 0.304635 1.348849 0.392040 0.106 Uiso 1 1 calc R U . . .
C64 C 0.4160(6) 1.1816(5) 0.4815(3) 0.0577(18) Uani 1 1 d . . . . .
C65 C 0.4472(5) 1.1174(4) 0.5357(3) 0.0510(16) Uani 1 1 d . . . . .
H65 H 0.408896 1.112520 0.578512 0.061 Uiso 1 1 calc R U . . .
C66 C 0.5396(6) 1.0590(4) 0.5239(3) 0.0501(16) Uani 1 1 d . . . . .
C67 C 0.5849(6) 0.9917(4) 0.5808(3) 0.0508(17) Uani 1 1 d . . . . .
C68 C 0.5936(6) 1.0685(4) 0.4583(3) 0.0515(17) 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
Tb1 O1 2.417(4) . ?
Tb1 O2 2.325(5) . ?
Tb1 O5 2.365(5) . ?
Tb1 O6 2.342(5) . ?
Tb1 O9 2.369(4) . ?
Tb1 O10 2.355(5) . ?
Tb1 O13 2.379(4) . ?
Tb1 O14 2.359(5) . ?
F C47 1.371(9) . ?
F2AA C64 1.343(9) . ?
F4AA C13 1.353(9) . ?
F4BA C29 1.325(10) . ?
O1 C16 1.267(7) . ?
O2 C1 1.268(8) . ?
O3 C1 1.210(10) . ?
O4 C5 1.475(12) . ?
O4 C6 1.408(9) . ?
O5 C32 1.265(8) . ?
O6 C18 1.265(8) . ?
O7 C18 1.241(9) . ?
O8 C21 1.462(12) . ?
O8 C23 1.355(9) . ?
O9 C50 1.272(7) . ?
O10 C35 1.272(8) . ?
O11 C35 1.250(10) . ?
O12 C39 1.423(9) . ?
O12 C40 1.391(8) . ?
O13 C67 1.285(7) . ?
O14 C52 1.228(8) . ?
O15 C52 1.265(8) . ?
O16 C56 1.484(9) . ?
O16 C57 1.359(8) . ?
N1 N2 1.468(10) . ?
N1 C3 1.333(11) . ?
N1 C17 1.386(12) . ?
N2 C4 1.446(14) . ?
N2 C5 1.418(14) . ?
N3 C7 1.405(9) . ?
N3 C8 1.411(13) . ?
N3 C12 1.444(12) . ?
N4 H4 0.9800 . ?
N4 C9 1.434(15) . ?
N4 C10 1.443(12) . ?
N4 C11 1.424(15) . ?
N5 N6 1.443(8) . ?
N5 C20 1.328(9) . ?
N5 C34 1.359(10) . ?
N6 C21 1.471(11) . ?
N6 C22 1.463(12) . ?
N7 C24 1.382(9) . ?
N7 C25 1.423(10) . ?
N7 C28 1.423(12) . ?
N8 C26 1.469(15) . ?
N8 C27 1.504(14) . ?
N8 C33 1.520(16) . ?
N9 N10 1.448(8) . ?
N9 C37 1.342(9) . ?
N9 C51 1.352(9) . ?
N10 C38 1.498(10) . ?
N10 C39 1.404(9) . ?
N11 C41 1.413(8) . ?
N11 C42 1.452(9) . ?
N11 C46 1.477(10) . ?
N12 H12 0.9800 . ?
N12 C43 1.468(11) . ?
N12 C44 1.484(9) . ?
N12 C45 1.494(11) . ?
N13 N14 1.424(8) . ?
N13 C54 1.326(8) . ?
N13 C68 1.395(10) . ?
N14 C55 1.479(9) . ?
N14 C56 1.425(9) . ?
N15 C58 1.419(8) . ?
N15 C59 1.455(9) . ?
N15 C63 1.488(11) . ?
N16 H16 0.9800 . ?
N16 C60 1.483(13) . ?
N16 C61 1.481(10) . ?
N16 C62 1.446(11) . ?
C1 C2 1.543(10) . ?
C2 C3 1.372(9) . ?
C2 C16 1.396(10) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.369(12) . ?
C6 C17 1.411(11) . ?
C7 C13 1.401(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.515(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.539(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.364(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.411(11) . ?
C15 C16 1.461(9) . ?
C15 C17 1.383(10) . ?
C18 C19 1.502(10) . ?
C19 C20 1.408(10) . ?
C19 C32 1.408(10) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.402(12) . ?
C23 C34 1.426(10) . ?
C24 C29 1.420(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.485(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.460(15) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.377(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.408(11) . ?
C31 C32 1.451(9) . ?
C31 C34 1.402(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 C36 1.481(10) . ?
C36 C37 1.391(9) . ?
C36 C50 1.404(10) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9300 . ?
C40 C41 1.337(10) . ?
C40 C51 1.435(9) . ?
C41 C47 1.402(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.548(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.510(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.385(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.373(10) . ?
C49 C50 1.494(8) . ?
C49 C51 1.392(9) . ?
C52 C53 1.495(9) . ?
C53 C54 1.383(9) . ?
C53 C67 1.408(10) . ?
C54 H54 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.378(10) . ?
C57 C68 1.395(9) . ?
C58 C64 1.418(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.489(10) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.510(11) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.357(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.398(10) . ?
C66 C67 1.481(8) . ?
C66 C68 1.399(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
O2 Tb1 O1 71.06(16) . . ?
O2 Tb1 O5 78.76(17) . . ?
O2 Tb1 O6 139.47(14) . . ?
O2 Tb1 O9 142.64(16) . . ?
O2 Tb1 O10 79.32(17) . . ?
O2 Tb1 O13 72.92(15) . . ?
O2 Tb1 O14 113.18(17) . . ?
O5 Tb1 O1 76.88(16) . . ?
O5 Tb1 O9 112.53(16) . . ?
O5 Tb1 O13 142.00(18) . . ?
O6 Tb1 O1 75.73(15) . . ?
O6 Tb1 O5 71.53(17) . . ?
O6 Tb1 O9 75.84(15) . . ?
O6 Tb1 O10 116.14(17) . . ?
O6 Tb1 O13 144.65(15) . . ?
O6 Tb1 O14 80.30(16) . . ?
O9 Tb1 O1 144.94(17) . . ?
O9 Tb1 O13 78.53(15) . . ?
O10 Tb1 O1 141.26(15) . . ?
O10 Tb1 O5 73.25(16) . . ?
O10 Tb1 O9 71.07(16) . . ?
O10 Tb1 O13 76.99(16) . . ?
O10 Tb1 O14 139.33(14) . . ?
O13 Tb1 O1 115.69(14) . . ?
O14 Tb1 O1 76.91(15) . . ?
O14 Tb1 O5 145.33(16) . . ?
O14 Tb1 O9 78.44(15) . . ?
O14 Tb1 O13 70.98(15) . . ?
C16 O1 Tb1 132.4(4) . . ?
C1 O2 Tb1 139.6(5) . . ?
C6 O4 C5 112.6(6) . . ?
C32 O5 Tb1 127.0(5) . . ?
C18 O6 Tb1 138.2(4) . . ?
C23 O8 C21 110.7(6) . . ?
C50 O9 Tb1 130.3(4) . . ?
C35 O10 Tb1 136.7(5) . . ?
C40 O12 C39 112.5(5) . . ?
C67 O13 Tb1 127.8(4) . . ?
C52 O14 Tb1 138.6(5) . . ?
C57 O16 C56 111.2(5) . . ?
C3 N1 N2 116.9(8) . . ?
C3 N1 C17 123.1(7) . . ?
C17 N1 N2 119.9(7) . . ?
C4 N2 N1 102.4(8) . . ?
C5 N2 N1 106.1(8) . . ?
C5 N2 C4 114.4(9) . . ?
C7 N3 C8 116.0(9) . . ?
C7 N3 C12 120.9(7) . . ?
C8 N3 C12 113.3(8) . . ?
C9 N4 H4 107.8 . . ?
C9 N4 C10 109.7(10) . . ?
C10 N4 H4 107.8 . . ?
C11 N4 H4 107.8 . . ?
C11 N4 C9 107.0(10) . . ?
C11 N4 C10 116.6(12) . . ?
C20 N5 N6 116.8(7) . . ?
C20 N5 C34 123.1(6) . . ?
C34 N5 N6 120.0(6) . . ?
N5 N6 C21 107.2(7) . . ?
N5 N6 C22 110.3(6) . . ?
C22 N6 C21 112.7(8) . . ?
C24 N7 C25 123.2(7) . . ?
C24 N7 C28 121.5(8) . . ?
C25 N7 C28 115.1(7) . . ?
C26 N8 C27 110.1(8) . . ?
C26 N8 C33 102.9(11) . . ?
C27 N8 C33 113.4(10) . . ?
C37 N9 N10 117.4(6) . . ?
C37 N9 C51 122.6(6) . . ?
C51 N9 N10 119.8(5) . . ?
N9 N10 C38 108.5(6) . . ?
C39 N10 N9 107.5(6) . . ?
C39 N10 C38 113.2(6) . . ?
C41 N11 C42 113.9(6) . . ?
C41 N11 C46 118.8(6) . . ?
C42 N11 C46 112.1(6) . . ?
C43 N12 H12 107.4 . . ?
C43 N12 C44 111.5(6) . . ?
C43 N12 C45 110.0(6) . . ?
C44 N12 H12 107.4 . . ?
C44 N12 C45 112.9(8) . . ?
C45 N12 H12 107.4 . . ?
C54 N13 N14 118.9(6) . . ?
C54 N13 C68 121.8(6) . . ?
C68 N13 N14 119.2(5) . . ?
N13 N14 C55 109.2(5) . . ?
N13 N14 C56 109.5(6) . . ?
C56 N14 C55 114.2(6) . . ?
C58 N15 C59 116.7(6) . . ?
C58 N15 C63 119.5(6) . . ?
C59 N15 C63 114.2(7) . . ?
C60 N16 H16 108.4 . . ?
C61 N16 H16 108.4 . . ?
C61 N16 C60 109.7(8) . . ?
C62 N16 H16 108.4 . . ?
C62 N16 C60 110.5(7) . . ?
C62 N16 C61 111.3(7) . . ?
O2 C1 C2 115.5(8) . . ?
O3 C1 O2 125.6(7) . . ?
O3 C1 C2 118.9(6) . . ?
C3 C2 C1 113.6(7) . . ?
C3 C2 C16 121.3(7) . . ?
C16 C2 C1 125.1(6) . . ?
N1 C3 C2 120.6(8) . . ?
N1 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 H5A 108.7 . . ?
O4 C5 H5B 108.7 . . ?
N2 C5 O4 114.3(9) . . ?
N2 C5 H5A 108.7 . . ?
N2 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
O4 C6 C17 118.1(8) . . ?
C7 C6 O4 119.3(7) . . ?
C7 C6 C17 122.6(7) . . ?
C6 C7 N3 119.5(7) . . ?
C6 C7 C13 114.1(6) . . ?
C13 C7 N3 125.9(8) . . ?
N3 C8 H8A 109.6 . . ?
N3 C8 H8B 109.6 . . ?
N3 C8 C9 110.3(11) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N4 C9 C8 111.8(10) . . ?
N4 C9 H9A 109.3 . . ?
N4 C9 H9B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.3 . . ?
N4 C11 H11B 109.3 . . ?
N4 C11 C12 111.7(10) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
N3 C12 C11 109.3(8) . . ?
N3 C12 H12A 109.8 . . ?
N3 C12 H12B 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
F4AA C13 C7 116.8(7) . . ?
F4AA C13 C14 118.2(6) . . ?
C14 C13 C7 124.9(8) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(6) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 122.2(6) . . ?
C17 C15 C14 116.6(7) . . ?
C17 C15 C16 121.1(8) . . ?
O1 C16 C2 125.9(6) . . ?
O1 C16 C15 118.0(6) . . ?
C2 C16 C15 116.1(6) . . ?
N1 C17 C6 121.2(7) . . ?
C15 C17 N1 117.5(7) . . ?
C15 C17 C6 121.3(9) . . ?
O6 C18 C19 117.8(6) . . ?
O7 C18 O6 123.6(6) . . ?
O7 C18 C19 118.5(6) . . ?
C20 C19 C18 117.6(7) . . ?
C32 C19 C18 123.6(6) . . ?
C32 C19 C20 118.7(7) . . ?
N5 C20 C19 121.7(8) . . ?
N5 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
O8 C21 N6 109.1(7) . . ?
O8 C21 H21A 109.9 . . ?
O8 C21 H21B 109.9 . . ?
N6 C21 H21A 109.9 . . ?
N6 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C23 C24 119.8(7) . . ?
O8 C23 C34 119.9(8) . . ?
C24 C23 C34 120.3(7) . . ?
N7 C24 C23 121.4(7) . . ?
N7 C24 C29 122.2(8) . . ?
C23 C24 C29 116.3(7) . . ?
N7 C25 H25A 109.4 . . ?
N7 C25 H25B 109.4 . . ?
N7 C25 C26 111.3(8) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
N8 C26 C25 109.4(10) . . ?
N8 C26 H26A 109.8 . . ?
N8 C26 H26B 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
N8 C27 H27A 109.0 . . ?
N8 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 N8 113.1(10) . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
N7 C28 C27 114.1(10) . . ?
N7 C28 H28A 108.7 . . ?
N7 C28 H28B 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
F4BA C29 C24 117.9(7) . . ?
F4BA C29 C30 118.7(7) . . ?
C30 C29 C24 123.4(8) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(7) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 122.4(6) . . ?
C34 C31 C30 117.2(7) . . ?
C34 C31 C32 120.4(8) . . ?
O5 C32 C19 125.3(6) . . ?
O5 C32 C31 117.2(7) . . ?
C19 C32 C31 117.5(6) . . ?
N8 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
N8 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 C23 119.4(7) . . ?
N5 C34 C31 118.5(7) . . ?
C31 C34 C23 122.1(8) . . ?
O10 C35 C36 119.2(8) . . ?
O11 C35 O10 122.2(7) . . ?
O11 C35 C36 118.6(6) . . ?
C37 C36 C35 117.2(7) . . ?
C37 C36 C50 119.0(6) . . ?
C50 C36 C35 123.7(6) . . ?
N9 C37 C36 122.2(7) . . ?
N9 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O12 C39 H39 122.1 . . ?
N10 C39 O12 115.9(6) . . ?
N10 C39 H39 122.1 . . ?
O12 C40 C51 117.3(7) . . ?
C41 C40 O12 120.4(6) . . ?
C41 C40 C51 122.3(6) . . ?
C40 C41 N11 119.5(6) . . ?
C40 C41 C47 116.0(6) . . ?
C47 C41 N11 124.5(7) . . ?
N11 C42 H42A 109.9 . . ?
N11 C42 H42B 109.9 . . ?
N11 C42 C43 108.7(7) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
N12 C43 C42 111.0(6) . . ?
N12 C43 H43A 109.4 . . ?
N12 C43 H43B 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
N12 C44 H44A 109.5 . . ?
N12 C44 H44B 109.5 . . ?
N12 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N12 C45 H45A 109.9 . . ?
N12 C45 H45B 109.9 . . ?
N12 C45 C46 109.1(7) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
N11 C46 C45 109.7(7) . . ?
N11 C46 H46A 109.7 . . ?
N11 C46 H46B 109.7 . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
F C47 C41 118.5(6) . . ?
F C47 C48 117.2(6) . . ?
C48 C47 C41 124.3(7) . . ?
C47 C48 H48 120.9 . . ?
C49 C48 C47 118.1(7) . . ?
C49 C48 H48 120.9 . . ?
C48 C49 C50 121.1(6) . . ?
C48 C49 C51 119.8(6) . . ?
C51 C49 C50 118.9(6) . . ?
O9 C50 C36 125.7(6) . . ?
O9 C50 C49 117.0(6) . . ?
C36 C50 C49 117.3(5) . . ?
N9 C51 C40 121.2(6) . . ?
N9 C51 C49 119.8(6) . . ?
C49 C51 C40 119.0(7) . . ?
O14 C52 O15 122.6(6) . . ?
O14 C52 C53 121.5(7) . . ?
O15 C52 C53 115.8(6) . . ?
C54 C53 C52 120.0(7) . . ?
C54 C53 C67 119.8(6) . . ?
C67 C53 C52 120.2(6) . . ?
N13 C54 C53 122.8(7) . . ?
N13 C54 H54 118.6 . . ?
C53 C54 H54 118.6 . . ?
N14 C55 H55A 109.5 . . ?
N14 C55 H55B 109.5 . . ?
N14 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O16 C56 H56A 109.6 . . ?
O16 C56 H56B 109.6 . . ?
N14 C56 O16 110.2(6) . . ?
N14 C56 H56A 109.6 . . ?
N14 C56 H56B 109.6 . . ?
H56A C56 H56B 108.1 . . ?
O16 C57 C58 119.2(6) . . ?
O16 C57 C68 120.5(7) . . ?
C58 C57 C68 120.2(6) . . ?
C57 C58 N15 121.0(6) . . ?
C57 C58 C64 115.6(6) . . ?
C64 C58 N15 123.4(7) . . ?
N15 C59 H59A 109.5 . . ?
N15 C59 H59B 109.5 . . ?
N15 C59 C60 110.5(6) . . ?
H59A C59 H59B 108.1 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
N16 C60 C59 110.1(8) . . ?
N16 C60 H60A 109.6 . . ?
N16 C60 H60B 109.6 . . ?
C59 C60 H60A 109.6 . . ?
C59 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
N16 C61 H61A 109.5 . . ?
N16 C61 H61B 109.5 . . ?
N16 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N16 C62 H62A 109.3 . . ?
N16 C62 H62B 109.3 . . ?
N16 C62 C63 111.8(7) . . ?
H62A C62 H62B 107.9 . . ?
C63 C62 H62A 109.3 . . ?
C63 C62 H62B 109.3 . . ?
N15 C63 C62 106.0(8) . . ?
N15 C63 H63A 110.5 . . ?
N15 C63 H63B 110.5 . . ?
C62 C63 H63A 110.5 . . ?
C62 C63 H63B 110.5 . . ?
H63A C63 H63B 108.7 . . ?
F2AA C64 C58 117.2(6) . . ?
F2AA C64 C65 116.6(7) . . ?
C65 C64 C58 126.2(8) . . ?
C64 C65 H65 121.6 . . ?
C64 C65 C66 116.7(7) . . ?
C66 C65 H65 121.6 . . ?
C65 C66 C67 121.0(6) . . ?
C68 C66 C65 119.4(6) . . ?
C68 C66 C67 119.4(7) . . ?
O13 C67 C53 125.8(6) . . ?
O13 C67 C66 117.0(7) . . ?
C53 C67 C66 117.1(6) . . ?
N13 C68 C66 118.9(6) . . ?
C57 C68 N13 119.4(6) . . ?
C57 C68 C66 121.7(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C16 C2 19.8(10) . . . . ?
Tb1 O1 C16 C15 -161.5(4) . . . . ?
Tb1 O2 C1 O3 148.2(7) . . . . ?
Tb1 O2 C1 C2 -34.6(11) . . . . ?
Tb1 O5 C32 C19 41.4(9) . . . . ?
Tb1 O5 C32 C31 -139.6(5) . . . . ?
Tb1 O6 C18 O7 173.0(6) . . . . ?
Tb1 O6 C18 C19 -9.9(12) . . . . ?
Tb1 O9 C50 C36 29.9(8) . . . . ?
Tb1 O9 C50 C49 -152.4(4) . . . . ?
Tb1 O10 C35 O11 160.6(6) . . . . ?
Tb1 O10 C35 C36 -20.8(11) . . . . ?
Tb1 O13 C67 C53 41.6(8) . . . . ?
Tb1 O13 C67 C66 -139.5(4) . . . . ?
Tb1 O14 C52 O15 179.0(4) . . . . ?
Tb1 O14 C52 C53 3.2(10) . . . . ?
F C47 C48 C49 175.6(6) . . . . ?
F2AA C64 C65 C66 177.8(5) . . . . ?
F4AA C13 C14 C15 -176.9(7) . . . . ?
F4BA C29 C30 C31 177.4(7) . . . . ?
O2 C1 C2 C3 -176.5(8) . . . . ?
O2 C1 C2 C16 5.1(11) . . . . ?
O3 C1 C2 C3 0.8(11) . . . . ?
O3 C1 C2 C16 -177.6(7) . . . . ?
O4 C6 C7 N3 -1.7(14) . . . . ?
O4 C6 C7 C13 171.5(8) . . . . ?
O4 C6 C17 N1 4.7(14) . . . . ?
O4 C6 C17 C15 -173.8(8) . . . . ?
O6 C18 C19 C20 161.8(7) . . . . ?
O6 C18 C19 C32 -14.9(11) . . . . ?
O7 C18 C19 C20 -20.9(11) . . . . ?
O7 C18 C19 C32 162.4(8) . . . . ?
O8 C23 C24 N7 1.7(12) . . . . ?
O8 C23 C24 C29 179.5(7) . . . . ?
O8 C23 C34 N5 -0.8(11) . . . . ?
O8 C23 C34 C31 178.0(7) . . . . ?
O10 C35 C36 C37 171.2(6) . . . . ?
O10 C35 C36 C50 -9.0(10) . . . . ?
O11 C35 C36 C37 -10.2(10) . . . . ?
O11 C35 C36 C50 169.6(7) . . . . ?
O12 C40 C41 N11 0.3(10) . . . . ?
O12 C40 C41 C47 178.4(6) . . . . ?
O12 C40 C51 N9 -4.7(9) . . . . ?
O12 C40 C51 C49 175.7(5) . . . . ?
O14 C52 C53 C54 157.8(6) . . . . ?
O14 C52 C53 C67 -20.8(9) . . . . ?
O15 C52 C53 C54 -18.3(9) . . . . ?
O15 C52 C53 C67 163.0(6) . . . . ?
O16 C57 C58 N15 -4.9(9) . . . . ?
O16 C57 C58 C64 177.9(6) . . . . ?
O16 C57 C68 N13 1.4(9) . . . . ?
O16 C57 C68 C66 -178.9(5) . . . . ?
N1 N2 C5 O4 59.9(11) . . . . ?
N2 N1 C3 C2 -178.7(9) . . . . ?
N2 N1 C17 C6 4.6(14) . . . . ?
N2 N1 C17 C15 -176.8(8) . . . . ?
N3 C7 C13 F4AA -4.4(13) . . . . ?
N3 C7 C13 C14 179.2(8) . . . . ?
N3 C8 C9 N4 58.1(18) . . . . ?
N4 C11 C12 N3 -56.7(12) . . . . ?
N5 N6 C21 O8 61.9(9) . . . . ?
N6 N5 C20 C19 176.2(7) . . . . ?
N6 N5 C34 C23 3.0(10) . . . . ?
N6 N5 C34 C31 -175.8(6) . . . . ?
N7 C24 C29 F4BA 1.3(12) . . . . ?
N7 C24 C29 C30 -179.1(7) . . . . ?
N7 C25 C26 N8 -58.8(12) . . . . ?
N8 C27 C28 N7 45.0(17) . . . . ?
N9 N10 C39 O12 -57.7(8) . . . . ?
N10 N9 C37 C36 -178.1(6) . . . . ?
N10 N9 C51 C40 -1.3(9) . . . . ?
N10 N9 C51 C49 178.3(5) . . . . ?
N11 C41 C47 F 4.2(11) . . . . ?
N11 C41 C47 C48 -175.5(7) . . . . ?
N11 C42 C43 N12 -56.5(9) . . . . ?
N12 C45 C46 N11 59.1(8) . . . . ?
N13 N14 C56 O16 59.6(7) . . . . ?
N14 N13 C54 C53 174.7(6) . . . . ?
N14 N13 C68 C57 1.0(8) . . . . ?
N14 N13 C68 C66 -178.7(5) . . . . ?
N15 C58 C64 F2AA 7.6(10) . . . . ?
N15 C58 C64 C65 -174.4(6) . . . . ?
N15 C59 C60 N16 -54.2(10) . . . . ?
N16 C62 C63 N15 58.3(12) . . . . ?
C1 C2 C3 N1 176.0(9) . . . . ?
C1 C2 C16 O1 -0.7(12) . . . . ?
C1 C2 C16 C15 -179.4(7) . . . . ?
C3 N1 N2 C4 -92.5(11) . . . . ?
C3 N1 N2 C5 147.3(10) . . . . ?
C3 N1 C17 C6 -178.5(10) . . . . ?
C3 N1 C17 C15 0.1(15) . . . . ?
C3 C2 C16 O1 -179.0(8) . . . . ?
C3 C2 C16 C15 2.3(11) . . . . ?
C4 N2 C5 O4 -52.2(13) . . . . ?
C5 O4 C6 C7 -162.9(10) . . . . ?
C5 O4 C6 C17 18.2(13) . . . . ?
C6 O4 C5 N2 -53.7(13) . . . . ?
C6 C7 C13 F4AA -177.2(8) . . . . ?
C6 C7 C13 C14 6.4(13) . . . . ?
C7 N3 C8 C9 160.3(10) . . . . ?
C7 N3 C12 C11 -163.0(8) . . . . ?
C7 C6 C17 N1 -174.2(9) . . . . ?
C7 C6 C17 C15 7.3(15) . . . . ?
C7 C13 C14 C15 -0.5(12) . . . . ?
C8 N3 C7 C6 -68.6(12) . . . . ?
C8 N3 C7 C13 119.0(11) . . . . ?
C8 N3 C12 C11 52.5(12) . . . . ?
C9 N4 C11 C12 60.6(14) . . . . ?
C10 N4 C9 C8 171.5(14) . . . . ?
C10 N4 C11 C12 -176.2(11) . . . . ?
C11 N4 C9 C8 -61.2(17) . . . . ?
C12 N3 C7 C6 147.8(9) . . . . ?
C12 N3 C7 C13 -24.6(14) . . . . ?
C12 N3 C8 C9 -53.4(14) . . . . ?
C13 C14 C15 C16 -178.5(7) . . . . ?
C13 C14 C15 C17 -2.4(11) . . . . ?
C14 C15 C16 O1 -0.8(10) . . . . ?
C14 C15 C16 C2 178.0(7) . . . . ?
C14 C15 C17 N1 -179.4(8) . . . . ?
C14 C15 C17 C6 -0.8(12) . . . . ?
C16 C2 C3 N1 -5.5(15) . . . . ?
C16 C15 C17 N1 -3.3(12) . . . . ?
C16 C15 C17 C6 175.3(8) . . . . ?
C17 N1 N2 C4 84.6(11) . . . . ?
C17 N1 N2 C5 -35.6(12) . . . . ?
C17 N1 C3 C2 4.4(16) . . . . ?
C17 C6 C7 N3 177.1(9) . . . . ?
C17 C6 C7 C13 -9.6(14) . . . . ?
C17 C15 C16 O1 -176.7(7) . . . . ?
C17 C15 C16 C2 2.1(10) . . . . ?
C18 C19 C20 N5 -178.1(7) . . . . ?
C18 C19 C32 O5 -2.3(11) . . . . ?
C18 C19 C32 C31 178.7(6) . . . . ?
C20 N5 N6 C21 150.4(8) . . . . ?
C20 N5 N6 C22 -86.6(10) . . . . ?
C20 N5 C34 C23 179.0(7) . . . . ?
C20 N5 C34 C31 0.2(11) . . . . ?
C20 C19 C32 O5 -179.0(7) . . . . ?
C20 C19 C32 C31 2.0(10) . . . . ?
C21 O8 C23 C24 -151.0(7) . . . . ?
C21 O8 C23 C34 30.1(10) . . . . ?
C22 N6 C21 O8 -59.6(10) . . . . ?
C23 O8 C21 N6 -61.7(9) . . . . ?
C23 C24 C29 F4BA -176.5(7) . . . . ?
C23 C24 C29 C30 3.1(12) . . . . ?
C24 N7 C25 C26 -130.3(10) . . . . ?
C24 N7 C28 C27 137.0(11) . . . . ?
C24 C23 C34 N5 -179.7(7) . . . . ?
C24 C23 C34 C31 -0.9(11) . . . . ?
C24 C29 C30 C31 -2.2(12) . . . . ?
C25 N7 C24 C23 40.5(13) . . . . ?
C25 N7 C24 C29 -137.2(9) . . . . ?
C25 N7 C28 C27 -46.8(15) . . . . ?
C26 N8 C27 C28 -51.2(16) . . . . ?
C27 N8 C26 C25 57.3(13) . . . . ?
C28 N7 C24 C23 -143.6(10) . . . . ?
C28 N7 C24 C29 38.8(13) . . . . ?
C28 N7 C25 C26 53.5(13) . . . . ?
C29 C30 C31 C32 179.7(7) . . . . ?
C29 C30 C31 C34 -0.4(10) . . . . ?
C30 C31 C32 O5 -0.9(10) . . . . ?
C30 C31 C32 C19 178.2(6) . . . . ?
C30 C31 C34 N5 -179.3(6) . . . . ?
C30 C31 C34 C23 1.9(10) . . . . ?
C32 C19 C20 N5 -1.2(11) . . . . ?
C32 C31 C34 N5 0.6(10) . . . . ?
C32 C31 C34 C23 -178.2(6) . . . . ?
C33 N8 C26 C25 178.5(10) . . . . ?
C33 N8 C27 C28 -165.9(12) . . . . ?
C34 N5 N6 C21 -33.3(10) . . . . ?
C34 N5 N6 C22 89.7(10) . . . . ?
C34 N5 C20 C19 0.1(11) . . . . ?
C34 C23 C24 N7 -179.4(7) . . . . ?
C34 C23 C24 C29 -1.6(11) . . . . ?
C34 C31 C32 O5 179.2(6) . . . . ?
C34 C31 C32 C19 -1.7(10) . . . . ?
C35 C36 C37 N9 178.1(6) . . . . ?
C35 C36 C50 O9 3.4(10) . . . . ?
C35 C36 C50 C49 -174.3(6) . . . . ?
C37 N9 N10 C38 83.0(8) . . . . ?
C37 N9 N10 C39 -154.2(6) . . . . ?
C37 N9 C51 C40 -176.3(6) . . . . ?
C37 N9 C51 C49 3.4(9) . . . . ?
C37 C36 C50 O9 -176.7(6) . . . . ?
C37 C36 C50 C49 5.5(8) . . . . ?
C38 N10 C39 O12 62.1(9) . . . . ?
C39 O12 C40 C41 159.8(7) . . . . ?
C39 O12 C40 C51 -19.8(8) . . . . ?
C40 O12 C39 N10 53.9(8) . . . . ?
C40 C41 C47 F -173.9(6) . . . . ?
C40 C41 C47 C48 6.5(11) . . . . ?
C41 N11 C42 C43 -164.1(7) . . . . ?
C41 N11 C46 C45 163.6(6) . . . . ?
C41 C40 C51 N9 175.7(6) . . . . ?
C41 C40 C51 C49 -4.0(9) . . . . ?
C41 C47 C48 C49 -4.7(11) . . . . ?
C42 N11 C41 C40 73.7(8) . . . . ?
C42 N11 C41 C47 -104.3(8) . . . . ?
C42 N11 C46 C45 -60.2(8) . . . . ?
C43 N12 C45 C46 -59.2(8) . . . . ?
C44 N12 C43 C42 -176.0(8) . . . . ?
C44 N12 C45 C46 175.6(7) . . . . ?
C45 N12 C43 C42 58.0(9) . . . . ?
C46 N11 C41 C40 -150.8(7) . . . . ?
C46 N11 C41 C47 31.2(10) . . . . ?
C46 N11 C42 C43 57.4(8) . . . . ?
C47 C48 C49 C50 -176.2(6) . . . . ?
C47 C48 C49 C51 -1.7(10) . . . . ?
C48 C49 C50 O9 -8.5(8) . . . . ?
C48 C49 C50 C36 169.4(6) . . . . ?
C48 C49 C51 N9 -173.9(6) . . . . ?
C48 C49 C51 C40 5.8(9) . . . . ?
C50 C36 C37 N9 -1.7(9) . . . . ?
C50 C49 C51 N9 0.8(8) . . . . ?
C50 C49 C51 C40 -179.6(5) . . . . ?
C51 N9 N10 C38 -92.1(8) . . . . ?
C51 N9 N10 C39 30.6(8) . . . . ?
C51 N9 C37 C36 -3.1(9) . . . . ?
C51 C40 C41 N11 179.9(6) . . . . ?
C51 C40 C41 C47 -1.9(10) . . . . ?
C51 C49 C50 O9 176.9(5) . . . . ?
C51 C49 C50 C36 -5.1(8) . . . . ?
C52 C53 C54 N13 -175.8(6) . . . . ?
C52 C53 C67 O13 -2.4(9) . . . . ?
C52 C53 C67 C66 178.7(5) . . . . ?
C54 N13 N14 C55 -82.9(7) . . . . ?
C54 N13 N14 C56 151.4(6) . . . . ?
C54 N13 C68 C57 177.6(6) . . . . ?
C54 N13 C68 C66 -2.1(9) . . . . ?
C54 C53 C67 O13 178.9(6) . . . . ?
C54 C53 C67 C66 0.1(8) . . . . ?
C55 N14 C56 O16 -63.2(8) . . . . ?
C56 O16 C57 C58 -155.4(6) . . . . ?
C56 O16 C57 C68 26.5(8) . . . . ?
C57 O16 C56 N14 -58.1(7) . . . . ?
C57 C58 C64 F2AA -175.3(6) . . . . ?
C57 C58 C64 C65 2.8(10) . . . . ?
C58 N15 C59 C60 -157.4(8) . . . . ?
C58 N15 C63 C62 158.3(7) . . . . ?
C58 C57 C68 N13 -176.8(6) . . . . ?
C58 C57 C68 C66 2.9(9) . . . . ?
C58 C64 C65 C66 -0.2(10) . . . . ?
C59 N15 C58 C57 67.2(9) . . . . ?
C59 N15 C58 C64 -115.8(8) . . . . ?
C59 N15 C63 C62 -56.5(10) . . . . ?
C60 N16 C62 C63 -61.0(11) . . . . ?
C61 N16 C60 C59 -179.6(7) . . . . ?
C61 N16 C62 C63 176.8(10) . . . . ?
C62 N16 C60 C59 57.3(10) . . . . ?
C63 N15 C58 C57 -148.5(7) . . . . ?
C63 N15 C58 C64 28.5(11) . . . . ?
C63 N15 C59 C60 56.4(10) . . . . ?
C64 C65 C66 C67 173.4(6) . . . . ?
C64 C65 C66 C68 -1.1(9) . . . . ?
C65 C66 C67 O13 2.7(8) . . . . ?
C65 C66 C67 C53 -178.3(6) . . . . ?
C65 C66 C68 N13 179.5(5) . . . . ?
C65 C66 C68 C57 -0.2(9) . . . . ?
C67 C53 C54 N13 2.8(9) . . . . ?
C67 C66 C68 N13 4.9(8) . . . . ?
C67 C66 C68 C57 -174.8(5) . . . . ?
C68 N13 N14 C55 93.8(7) . . . . ?
C68 N13 N14 C56 -32.0(8) . . . . ?
C68 N13 C54 C53 -1.9(9) . . . . ?
C68 C57 C58 N15 173.3(6) . . . . ?
C68 C57 C58 C64 -4.0(9) . . . . ?
C68 C66 C67 O13 177.2(5) . . . . ?
C68 C66 C67 C53 -3.8(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.249 0.436 -0.847 2060.7 321.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20130313-lyc-xyj-yb
_database_code_depnum_ccdc_archive 'CCDC 2313478'
loop_
_audit_author_name
_audit_author_address
'Yan-cheng Liu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H73 F4 N16 O16 Yb'
_chemical_formula_sum            'C68 H73 F4 N16 O16 Yb'
_chemical_formula_weight         1619.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.1857(7)
_cell_length_b                   17.7922(9)
_cell_length_c                   21.4144(9)
_cell_angle_alpha                95.404(4)
_cell_angle_beta                 108.198(4)
_cell_angle_gamma                112.715(5)
_cell_volume                     4915.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.5556
_cell_measurement_theta_min      2.9069
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.750
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1654
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46506
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.913
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   14.60   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega  -65.00  -37.00   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -      -20.2889 -178.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   16.00   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   17.20   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   73.40   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega   10.00   69.20   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega  -34.00   37.20   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -77.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega   -4.00   91.20   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -       21.3827   38.0000  -60.0000 119

#__ type_ start__ end____ width___ exp.time_
  9 omega   19.00   94.20   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -       21.3827   38.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega -100.00  -68.00   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -      -20.2889 -178.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega  -20.00   64.80   0.8000   25.5500
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -99.0000  150.0000 106
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0155871000
_diffrn_orient_matrix_UB_12      -0.0262936000
_diffrn_orient_matrix_UB_13      -0.0163015000
_diffrn_orient_matrix_UB_21      0.0373723000
_diffrn_orient_matrix_UB_22      0.0357824000
_diffrn_orient_matrix_UB_23      -0.0044809000
_diffrn_orient_matrix_UB_31      0.0368276000
_diffrn_orient_matrix_UB_32      0.0039270000
_diffrn_orient_matrix_UB_33      0.0317421000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12600
_reflns_number_total             17257
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         17257
_refine_ls_number_restraints     3840
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1383
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 4A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 4A
2.a Ternary CH refined with riding coordinates:
 N16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B),
 C23(H23A,H23B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B),
  C39(H39A,H39B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B), C51(H51A,
 H51B), C56(H56A,H56B), C64(H64A,H64B), C65(H65A,H65B), C67(H67A,H67B),
 C68(H68A,H68B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C20(H20), C27(H27), C37(H37), C43(H43), C54(H54), C60(H60)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C32(H32A,H32B,
 H32C), C38(H38A,H38B,H38C), C49(H49A,H49B,H49C), C55(H55A,H55B,H55C), C66(H66A,
 H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.96429(2) 0.54773(2) 0.74180(2) 0.03488(9) Uani 1 1 d . U . . .
F1 F 1.1342(2) 0.9513(2) 0.95396(16) 0.0640(10) Uani 1 1 d . U . . .
F2 F 1.2498(3) 0.4847(2) 1.03539(15) 0.0625(9) Uani 1 1 d . U . . .
F3 F 0.9484(2) 0.25354(19) 0.50027(14) 0.0493(8) Uani 1 1 d . U . . .
F4 F 0.4478(2) 0.4290(2) 0.51923(14) 0.0507(8) Uani 1 1 d . U . . .
O1 O 1.1271(2) 0.5589(2) 0.77006(15) 0.0372(8) Uani 1 1 d . U . . .
O2 O 1.2703(3) 0.5579(2) 0.83767(19) 0.0572(11) Uani 1 1 d . U . . .
O3 O 1.0814(2) 0.6849(2) 0.81331(15) 0.0396(8) Uani 1 1 d . U . . .
O4 O 1.4514(3) 0.9363(2) 1.05294(17) 0.0487(9) Uani 1 1 d . U . . .
O5 O 0.8633(3) 0.5873(2) 0.78342(16) 0.0427(8) Uani 1 1 d . U . . .
O6 O 0.7975(3) 0.6355(3) 0.84758(18) 0.0658(12) Uani 1 1 d . U . . .
O7 O 0.9948(3) 0.5246(2) 0.84903(16) 0.0437(8) Uani 1 1 d . U . . .
O8 O 1.1907(3) 0.6965(3) 1.14413(18) 0.0596(10) Uani 1 1 d . U . . .
O9 O 0.9334(2) 0.6355(2) 0.67527(15) 0.0354(8) Uani 1 1 d . U . . .
O10 O 0.8898(3) 0.6958(2) 0.59305(16) 0.0382(8) Uani 1 1 d . U . . .
O11 O 0.9856(2) 0.5110(2) 0.64094(15) 0.0321(7) Uani 1 1 d . U . . .
O12 O 0.7450(2) 0.3500(2) 0.34382(15) 0.0369(8) Uani 1 1 d . U . . .
O13 O 0.9360(2) 0.4098(2) 0.73362(16) 0.0411(8) Uani 1 1 d . U . . .
O14 O 0.9131(4) 0.2849(3) 0.6873(2) 0.0781(14) Uani 1 1 d . U . . .
O15 O 0.7941(2) 0.4627(2) 0.66690(15) 0.0355(7) Uani 1 1 d . U . . .
O16 O 0.4840(3) 0.2032(2) 0.41150(17) 0.0449(9) Uani 1 1 d . U . . .
N1 N 1.3684(3) 0.7817(3) 0.9627(2) 0.0430(10) Uani 1 1 d . U . . .
N2 N 1.4666(3) 0.8111(3) 1.0176(2) 0.0471(11) Uani 1 1 d . U . . .
N3 N 1.3364(3) 1.0207(3) 1.0579(2) 0.0512(11) Uani 1 1 d . U . . .
N4 N 1.4137(4) 1.1620(4) 1.1675(3) 0.0781(16) Uani 1 1 d . U . . .
N5 N 1.0376(3) 0.6735(3) 1.0219(2) 0.0480(10) Uani 1 1 d . U . . .
N6 N 1.0586(4) 0.7326(3) 1.0816(2) 0.0534(11) Uani 1 1 d . U . . .
N7 N 1.3081(4) 0.6072(4) 1.1528(2) 0.0578(12) Uani 1 1 d . U . . .
N8 N 1.4743(4) 0.6463(5) 1.2766(3) 0.105(2) Uani 1 1 d . U . . .
N9 N 0.8054(3) 0.4880(3) 0.44747(18) 0.0309(9) Uani 1 1 d . U . . .
N10 N 0.7322(3) 0.4756(3) 0.38169(18) 0.0337(9) Uani 1 1 d . U . . .
N11 N 0.7993(3) 0.2224(3) 0.3690(2) 0.0397(10) Uani 1 1 d . U . . .
N12 N 0.7458(4) 0.0796(3) 0.2709(2) 0.0577(13) Uani 1 1 d . U . . .
N13 N 0.6665(3) 0.2469(3) 0.5225(2) 0.0372(9) Uani 1 1 d . U . . .
N14 N 0.6220(3) 0.1708(3) 0.4705(2) 0.0490(11) Uani 1 1 d . U . . .
N15 N 0.3696(3) 0.2902(3) 0.4064(2) 0.0410(10) Uani 1 1 d . U . . .
N16 N 0.1653(3) 0.2412(3) 0.3127(2) 0.0482(12) Uani 1 1 d . U . . .
H16 H 0.138549 0.259328 0.345533 0.058 Uiso 1 1 calc R U . . .
C1 C 1.2098(4) 0.5914(4) 0.8210(2) 0.0406(11) Uani 1 1 d . U . . .
C2 C 1.2378(4) 0.6725(3) 0.8674(2) 0.0390(11) Uani 1 1 d . U . . .
C3 C 1.3332(4) 0.7089(3) 0.9178(2) 0.0417(12) Uani 1 1 d . U . . .
H3 H 1.376764 0.681582 0.921297 0.050 Uiso 1 1 calc R U . . .
C4 C 1.4486(5) 0.7771(4) 1.0747(3) 0.0659(18) Uani 1 1 d . U . . .
H4A H 1.401009 0.794213 1.087152 0.099 Uiso 1 1 calc R U . . .
H4B H 1.514265 0.798747 1.113614 0.099 Uiso 1 1 calc R U . . .
H4C H 1.418512 0.715598 1.061565 0.099 Uiso 1 1 calc R U . . .
C5 C 1.5126(4) 0.9007(3) 1.0317(3) 0.0469(13) Uani 1 1 d . U . . .
H5A H 1.520877 0.918282 0.990575 0.056 Uiso 1 1 calc R U . . .
H5B H 1.582101 0.923469 1.067937 0.056 Uiso 1 1 calc R U . . .
C6 C 1.3509(4) 0.9023(4) 1.0070(2) 0.0430(11) Uani 1 1 d . U . . .
C7 C 1.2935(4) 0.9457(4) 1.0075(3) 0.0466(12) Uani 1 1 d . U . . .
C8 C 1.1940(4) 0.9110(4) 0.9553(3) 0.0451(12) Uani 1 1 d . U . . .
C9 C 1.1553(4) 0.8388(3) 0.9074(2) 0.0409(11) Uani 1 1 d . U . . .
H9 H 1.088739 0.819223 0.872877 0.049 Uiso 1 1 calc R U . . .
C10 C 1.2115(4) 0.7937(3) 0.9084(2) 0.0369(11) Uani 1 1 d . U . . .
C11 C 1.3100(4) 0.8254(3) 0.9598(2) 0.0393(11) Uani 1 1 d . U . . .
C12 C 1.1708(4) 0.7125(3) 0.8591(2) 0.0365(10) Uani 1 1 d . U . . .
C13 C 1.3643(5) 1.0136(4) 1.1280(3) 0.0640(15) Uani 1 1 d . U . . .
H13A H 1.388280 0.969248 1.133055 0.077 Uiso 1 1 calc R U . . .
H13B H 1.303362 0.997951 1.140727 0.077 Uiso 1 1 calc R U . . .
C14 C 1.4485(5) 1.0963(4) 1.1734(3) 0.0733(17) Uani 1 1 d . U . . .
H14A H 1.469189 1.091704 1.220984 0.088 Uiso 1 1 calc R U . . .
H14B H 1.509478 1.111334 1.160810 0.088 Uiso 1 1 calc R U . . .
C15 C 1.4968(7) 1.2433(5) 1.2138(4) 0.121(3) Uani 1 1 d . U . . .
H15A H 1.562462 1.251658 1.210064 0.181 Uiso 1 1 calc R U . . .
H15B H 1.502455 1.242574 1.260571 0.181 Uiso 1 1 calc R U . . .
H15C H 1.480264 1.289211 1.201285 0.181 Uiso 1 1 calc R U . . .
C16 C 1.3860(5) 1.1687(4) 1.0975(3) 0.0675(16) Uani 1 1 d . U . . .
H16A H 1.448096 1.186584 1.086008 0.081 Uiso 1 1 calc R U . . .
H16B H 1.360632 1.212258 1.092512 0.081 Uiso 1 1 calc R U . . .
C17 C 1.3030(4) 1.0856(4) 1.0486(3) 0.0605(14) Uani 1 1 d . U . . .
H17A H 1.238318 1.070403 1.056762 0.073 Uiso 1 1 calc R U . . .
H17B H 1.289099 1.091255 1.001389 0.073 Uiso 1 1 calc R U . . .
C18 C 0.8634(4) 0.6136(4) 0.8409(2) 0.0452(12) Uani 1 1 d . U . . .
C19 C 0.9460(4) 0.6162(4) 0.9033(2) 0.0415(11) Uani 1 1 d . U . . .
C20 C 0.9658(4) 0.6667(4) 0.9640(2) 0.0468(12) Uani 1 1 d . U . . .
H20 H 0.926891 0.697504 0.964238 0.056 Uiso 1 1 calc R U . . .
C21 C 1.0961(4) 0.6298(4) 1.0252(2) 0.0442(11) Uani 1 1 d . U . . .
C22 C 1.1290(5) 0.8169(4) 1.0834(3) 0.0713(18) Uani 1 1 d . U . . .
H22A H 1.194891 0.817882 1.085700 0.107 Uiso 1 1 calc R U . . .
H22B H 1.140462 0.856573 1.123416 0.107 Uiso 1 1 calc R U . . .
H22C H 1.098886 0.832914 1.042364 0.107 Uiso 1 1 calc R U . . .
C23 C 1.0944(5) 0.7024(5) 1.1393(3) 0.0622(15) Uani 1 1 d . U . . .
H23A H 1.040885 0.646366 1.135533 0.075 Uiso 1 1 calc R U . . .
H23B H 1.107157 0.741084 1.180970 0.075 Uiso 1 1 calc R U . . .
C24 C 1.1729(4) 0.6401(4) 1.0879(3) 0.0495(12) Uani 1 1 d . U . . .
C25 C 1.2297(4) 0.5944(4) 1.0930(3) 0.0494(12) Uani 1 1 d . U . . .
C26 C 1.2051(4) 0.5377(4) 1.0320(3) 0.0476(12) Uani 1 1 d . U . . .
C27 C 1.1344(4) 0.5295(4) 0.9714(2) 0.0442(11) Uani 1 1 d . U . . .
H27 H 1.123060 0.491725 0.932139 0.053 Uiso 1 1 calc R U . . .
C28 C 1.0781(4) 0.5761(4) 0.9665(2) 0.0426(11) Uani 1 1 d . U . . .
C29 C 1.0033(4) 0.5708(4) 0.9021(2) 0.0425(11) Uani 1 1 d . U . . .
C30 C 1.2936(4) 0.6120(5) 1.2180(3) 0.0649(15) Uani 1 1 d . U . . .
H30A H 1.273438 0.556093 1.228360 0.078 Uiso 1 1 calc R U . . .
H30B H 1.237837 0.629020 1.214851 0.078 Uiso 1 1 calc R U . . .
C31 C 1.3919(5) 0.6745(5) 1.2730(3) 0.089(2) Uani 1 1 d . U . . .
H31A H 1.383067 0.678366 1.316913 0.106 Uiso 1 1 calc R U . . .
H31B H 1.411698 0.730677 1.263220 0.106 Uiso 1 1 calc R U . . .
C32 C 1.5691(7) 0.6958(8) 1.3318(4) 0.167(4) Uani 1 1 d . U . . .
H32A H 1.594076 0.754581 1.329126 0.250 Uiso 1 1 calc R U . . .
H32B H 1.619971 0.675525 1.330057 0.250 Uiso 1 1 calc R U . . .
H32C H 1.558677 0.691481 1.374536 0.250 Uiso 1 1 calc R U . . .
C33 C 1.4884(5) 0.6470(6) 1.2108(3) 0.095(2) Uani 1 1 d . U . . .
H33A H 1.510416 0.704872 1.204298 0.115 Uiso 1 1 calc R U . . .
H33B H 1.543654 0.630033 1.212006 0.115 Uiso 1 1 calc R U . . .
C34 C 1.3962(5) 0.5919(5) 1.1551(3) 0.0718(16) Uani 1 1 d . U . . .
H34A H 1.380417 0.533186 1.158028 0.086 Uiso 1 1 calc R U . . .
H34B H 1.407378 0.598250 1.112424 0.086 Uiso 1 1 calc R U . . .
C35 C 0.9076(4) 0.6377(3) 0.6142(2) 0.0314(10) Uani 1 1 d . U . . .
C36 C 0.8901(3) 0.5648(3) 0.5630(2) 0.0304(10) Uani 1 1 d . U . . .
C37 C 0.8307(3) 0.5543(3) 0.4962(2) 0.0307(10) Uani 1 1 d . U . . .
H37 H 0.807180 0.595315 0.484492 0.037 Uiso 1 1 calc R U . . .
C38 C 0.6256(4) 0.4304(3) 0.3791(2) 0.0405(13) Uani 1 1 d . U . . .
H38A H 0.576245 0.426252 0.335051 0.061 Uiso 1 1 calc R U . . .
H38B H 0.616852 0.461331 0.415288 0.061 Uiso 1 1 calc R U . . .
H38C H 0.613409 0.373916 0.385355 0.061 Uiso 1 1 calc R U . . .
C39 C 0.7538(4) 0.4313(3) 0.3326(2) 0.0365(11) Uani 1 1 d . U . . .
H39A H 0.824494 0.465823 0.335174 0.044 Uiso 1 1 calc R U . . .
H39B H 0.705003 0.423321 0.286454 0.044 Uiso 1 1 calc R U . . .
C40 C 0.8106(4) 0.3592(3) 0.4080(2) 0.0315(10) Uani 1 1 d . U . . .
C41 C 0.8413(4) 0.2966(3) 0.4211(2) 0.0348(10) Uani 1 1 d . U . . .
C42 C 0.9106(4) 0.3105(3) 0.4874(2) 0.0329(10) Uani 1 1 d . U . . .
C43 C 0.9437(4) 0.3780(3) 0.5386(2) 0.0317(10) Uani 1 1 d . U . . .
H43 H 0.990487 0.383776 0.582314 0.038 Uiso 1 1 calc R U . . .
C44 C 0.9083(4) 0.4389(3) 0.5264(2) 0.0313(10) Uani 1 1 d . U . . .
C45 C 0.9313(3) 0.5079(3) 0.5817(2) 0.0306(10) Uani 1 1 d . U . . .
C46 C 0.8422(3) 0.4285(3) 0.4604(2) 0.0302(10) Uani 1 1 d . U . . .
C47 C 0.7857(4) 0.1421(3) 0.3872(3) 0.0505(13) Uani 1 1 d . U . . .
H47A H 0.760677 0.137579 0.424808 0.061 Uiso 1 1 calc R U . . .
H47B H 0.852391 0.138689 0.402127 0.061 Uiso 1 1 calc R U . . .
C48 C 0.7082(4) 0.0719(4) 0.3255(3) 0.0564(15) Uani 1 1 d . U . . .
H48A H 0.697641 0.016950 0.336402 0.068 Uiso 1 1 calc R U . . .
H48B H 0.641182 0.074685 0.311399 0.068 Uiso 1 1 calc R U . . .
C49 C 0.6729(6) 0.0067(4) 0.2112(3) 0.089(2) Uani 1 1 d . U . . .
H49A H 0.606058 0.008509 0.193801 0.133 Uiso 1 1 calc R U . . .
H49B H 0.663790 -0.045838 0.225025 0.133 Uiso 1 1 calc R U . . .
H49C H 0.701043 0.009813 0.175572 0.133 Uiso 1 1 calc R U . . .
C50 C 0.7588(5) 0.1578(4) 0.2524(3) 0.0572(15) Uani 1 1 d . U . . .
H50A H 0.691386 0.159864 0.236112 0.069 Uiso 1 1 calc R U . . .
H50B H 0.784357 0.161463 0.214992 0.069 Uiso 1 1 calc R U . . .
C51 C 0.8349(4) 0.2317(4) 0.3127(2) 0.0449(12) Uani 1 1 d . U . . .
H51A H 0.904253 0.233237 0.326372 0.054 Uiso 1 1 calc R U . . .
H51B H 0.839567 0.284994 0.300378 0.054 Uiso 1 1 calc R U . . .
C52 C 0.8877(4) 0.3423(4) 0.6869(2) 0.0396(11) Uani 1 1 d . U . . .
C53 C 0.7954(4) 0.3333(3) 0.6281(2) 0.0335(10) Uani 1 1 d . U . . .
C54 C 0.7506(4) 0.2637(3) 0.5750(2) 0.0387(11) Uani 1 1 d . U . . .
H54 H 0.781488 0.226183 0.576409 0.046 Uiso 1 1 calc R U . . .
C55 C 0.5584(5) 0.0995(4) 0.4914(3) 0.073(2) Uani 1 1 d . U . . .
H55A H 0.602250 0.091808 0.532385 0.110 Uiso 1 1 calc R U . . .
H55B H 0.525822 0.048264 0.454899 0.110 Uiso 1 1 calc R U . . .
H55C H 0.504982 0.110850 0.500668 0.110 Uiso 1 1 calc R U . . .
C56 C 0.5667(4) 0.1825(4) 0.4084(3) 0.0451(12) Uani 1 1 d . U . . .
H56A H 0.536907 0.130520 0.372448 0.054 Uiso 1 1 calc R U . . .
H56B H 0.615175 0.228331 0.395881 0.054 Uiso 1 1 calc R U . . .
C57 C 0.5194(4) 0.2713(3) 0.4639(2) 0.0380(11) Uani 1 1 d . U . . .
C58 C 0.4631(4) 0.3166(3) 0.4618(2) 0.0378(11) Uani 1 1 d . U . . .
C59 C 0.5055(4) 0.3874(3) 0.5164(2) 0.0390(11) Uani 1 1 d . U . . .
C60 C 0.5997(4) 0.4147(3) 0.5668(2) 0.0371(11) Uani 1 1 d . U . . .
H60 H 0.627199 0.465438 0.600236 0.045 Uiso 1 1 calc R U . . .
C61 C 0.6556(4) 0.3685(3) 0.5692(2) 0.0349(10) Uani 1 1 d . U . . .
C62 C 0.7548(4) 0.3926(3) 0.6254(2) 0.0337(10) Uani 1 1 d . U . . .
C63 C 0.6144(4) 0.2952(3) 0.5187(2) 0.0352(10) Uani 1 1 d . U . . .
C64 C 0.3362(4) 0.3529(4) 0.3835(2) 0.0454(13) Uani 1 1 d . U . . .
H64A H 0.395783 0.402421 0.383455 0.054 Uiso 1 1 calc R U . . .
H64B H 0.308486 0.371544 0.414788 0.054 Uiso 1 1 calc R U . . .
C65 C 0.2542(4) 0.3159(4) 0.3131(3) 0.0492(13) Uani 1 1 d . U . . .
H65A H 0.231155 0.358339 0.297746 0.059 Uiso 1 1 calc R U . . .
H65B H 0.282832 0.299512 0.281343 0.059 Uiso 1 1 calc R U . . .
C66 C 0.0809(5) 0.2073(4) 0.2441(3) 0.075(2) Uani 1 1 d . U . . .
H66A H 0.052112 0.247520 0.234443 0.113 Uiso 1 1 calc R U . . .
H66B H 0.026542 0.153816 0.242755 0.113 Uiso 1 1 calc R U . . .
H66C H 0.108606 0.198112 0.209933 0.113 Uiso 1 1 calc R U . . .
C67 C 0.2001(4) 0.1779(4) 0.3362(3) 0.0526(14) Uani 1 1 d . U . . .
H67A H 0.226873 0.158876 0.304420 0.063 Uiso 1 1 calc R U . . .
H67B H 0.140892 0.128531 0.336809 0.063 Uiso 1 1 calc R U . . .
C68 C 0.2839(4) 0.2150(3) 0.4067(3) 0.0446(12) Uani 1 1 d . U . . .
H68A H 0.255826 0.229857 0.439371 0.054 Uiso 1 1 calc R U . . .
H68B H 0.308828 0.173110 0.420959 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.276(3) . ?
Yb1 O3 2.389(3) . ?
Yb1 O5 2.282(3) . ?
Yb1 O7 2.306(3) . ?
Yb1 O9 2.292(3) . ?
Yb1 O11 2.352(3) . ?
Yb1 O13 2.301(4) . ?
Yb1 O15 2.340(3) . ?
F1 C8 1.352(6) . ?
F2 C26 1.353(6) . ?
F3 C42 1.355(5) . ?
F4 C59 1.359(6) . ?
O1 C1 1.252(5) . ?
O2 C1 1.258(6) . ?
O3 C12 1.268(5) . ?
O4 C5 1.461(6) . ?
O4 C6 1.379(6) . ?
O5 C18 1.275(6) . ?
O6 C18 1.248(6) . ?
O7 C29 1.277(6) . ?
O8 C23 1.479(7) . ?
O8 C24 1.375(7) . ?
O9 C35 1.252(5) . ?
O10 C35 1.255(6) . ?
O11 C45 1.262(5) . ?
O12 C39 1.450(6) . ?
O12 C40 1.374(5) . ?
O13 C52 1.273(6) . ?
O14 C52 1.223(6) . ?
O15 C62 1.259(6) . ?
O16 C56 1.456(6) . ?
O16 C57 1.371(6) . ?
N1 N2 1.436(5) . ?
N1 C3 1.341(6) . ?
N1 C11 1.379(6) . ?
N2 C4 1.470(7) . ?
N2 C5 1.427(7) . ?
N3 C7 1.410(7) . ?
N3 C13 1.459(7) . ?
N3 C17 1.435(7) . ?
N4 C14 1.457(8) . ?
N4 C15 1.485(9) . ?
N4 C16 1.454(8) . ?
N5 N6 1.441(6) . ?
N5 C20 1.329(6) . ?
N5 C21 1.381(7) . ?
N6 C22 1.455(8) . ?
N6 C23 1.428(7) . ?
N7 C25 1.376(6) . ?
N7 C30 1.479(7) . ?
N7 C34 1.452(8) . ?
N8 C31 1.501(10) . ?
N8 C32 1.417(9) . ?
N8 C33 1.492(9) . ?
N9 N10 1.429(5) . ?
N9 C37 1.340(6) . ?
N9 C46 1.388(6) . ?
N10 C38 1.483(6) . ?
N10 C39 1.447(6) . ?
N11 C41 1.421(6) . ?
N11 C47 1.471(7) . ?
N11 C51 1.466(6) . ?
N12 C48 1.449(7) . ?
N12 C49 1.495(7) . ?
N12 C50 1.439(8) . ?
N13 N14 1.439(6) . ?
N13 C54 1.316(6) . ?
N13 C63 1.367(6) . ?
N14 C55 1.474(8) . ?
N14 C56 1.416(6) . ?
N15 C58 1.404(6) . ?
N15 C64 1.458(6) . ?
N15 C68 1.465(7) . ?
N16 H16 1.0000 . ?
N16 C65 1.481(7) . ?
N16 C66 1.493(6) . ?
N16 C67 1.483(7) . ?
C1 C2 1.498(7) . ?
C2 C3 1.360(6) . ?
C2 C12 1.430(7) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.372(7) . ?
C6 C11 1.405(7) . ?
C7 C8 1.417(7) . ?
C8 C9 1.356(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(7) . ?
C10 C11 1.404(6) . ?
C10 C12 1.482(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.499(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.522(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.502(7) . ?
C19 C20 1.383(7) . ?
C19 C29 1.402(7) . ?
C20 H20 0.9500 . ?
C21 C24 1.416(7) . ?
C21 C28 1.388(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.385(8) . ?
C25 C26 1.422(8) . ?
C26 C27 1.352(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(7) . ?
C28 C29 1.455(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.492(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.421(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.496(6) . ?
C36 C37 1.382(6) . ?
C36 C45 1.409(7) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.383(7) . ?
C40 C46 1.398(6) . ?
C41 C42 1.408(6) . ?
C42 C43 1.357(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(7) . ?
C44 C45 1.471(6) . ?
C44 C46 1.399(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.508(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.520(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.504(7) . ?
C53 C54 1.375(7) . ?
C53 C62 1.410(7) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.377(7) . ?
C57 C63 1.418(6) . ?
C58 C59 1.412(7) . ?
C59 C60 1.359(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.385(7) . ?
C61 C62 1.474(6) . ?
C61 C63 1.395(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.504(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.515(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O3 72.26(11) . . ?
O1 Yb1 O5 142.48(11) . . ?
O1 Yb1 O7 79.80(12) . . ?
O1 Yb1 O9 113.04(12) . . ?
O1 Yb1 O11 72.08(11) . . ?
O1 Yb1 O13 78.11(12) . . ?
O1 Yb1 O15 141.61(11) . . ?
O5 Yb1 O3 76.76(12) . . ?
O5 Yb1 O7 73.08(12) . . ?
O5 Yb1 O9 78.84(12) . . ?
O5 Yb1 O11 142.94(11) . . ?
O5 Yb1 O13 116.04(13) . . ?
O5 Yb1 O15 74.15(11) . . ?
O7 Yb1 O3 77.23(13) . . ?
O7 Yb1 O11 141.34(12) . . ?
O7 Yb1 O15 112.30(13) . . ?
O9 Yb1 O3 76.47(11) . . ?
O9 Yb1 O7 145.08(12) . . ?
O9 Yb1 O11 72.21(11) . . ?
O9 Yb1 O13 140.77(11) . . ?
O9 Yb1 O15 78.51(12) . . ?
O11 Yb1 O3 116.97(12) . . ?
O13 Yb1 O3 140.37(11) . . ?
O13 Yb1 O7 72.04(12) . . ?
O13 Yb1 O11 76.54(12) . . ?
O13 Yb1 O15 72.12(11) . . ?
O15 Yb1 O3 144.62(11) . . ?
O15 Yb1 O11 77.77(11) . . ?
C1 O1 Yb1 137.5(3) . . ?
C12 O3 Yb1 131.6(3) . . ?
C6 O4 C5 112.2(4) . . ?
C18 O5 Yb1 138.2(3) . . ?
C29 O7 Yb1 128.0(4) . . ?
C24 O8 C23 110.1(4) . . ?
C35 O9 Yb1 139.5(3) . . ?
C45 O11 Yb1 127.1(3) . . ?
C40 O12 C39 110.3(4) . . ?
C52 O13 Yb1 136.4(3) . . ?
C62 O15 Yb1 130.9(3) . . ?
C57 O16 C56 111.6(4) . . ?
C3 N1 N2 118.4(4) . . ?
C3 N1 C11 121.6(4) . . ?
C11 N1 N2 119.8(4) . . ?
N1 N2 C4 108.1(4) . . ?
C5 N2 N1 106.6(4) . . ?
C5 N2 C4 114.3(5) . . ?
C7 N3 C13 116.4(5) . . ?
C7 N3 C17 122.4(4) . . ?
C17 N3 C13 111.8(5) . . ?
C14 N4 C15 110.1(5) . . ?
C16 N4 C14 108.4(5) . . ?
C16 N4 C15 110.4(7) . . ?
C20 N5 N6 118.4(5) . . ?
C20 N5 C21 121.9(5) . . ?
C21 N5 N6 119.6(4) . . ?
N5 N6 C22 110.5(5) . . ?
C23 N6 N5 108.1(5) . . ?
C23 N6 C22 114.5(5) . . ?
C25 N7 C30 121.2(5) . . ?
C25 N7 C34 122.7(5) . . ?
C34 N7 C30 113.6(4) . . ?
C32 N8 C31 113.7(8) . . ?
C32 N8 C33 111.0(7) . . ?
C33 N8 C31 107.3(6) . . ?
C37 N9 N10 118.4(4) . . ?
C37 N9 C46 121.9(4) . . ?
C46 N9 N10 119.5(4) . . ?
N9 N10 C38 110.2(4) . . ?
N9 N10 C39 107.8(4) . . ?
C39 N10 C38 113.0(4) . . ?
C41 N11 C47 119.6(4) . . ?
C41 N11 C51 116.0(4) . . ?
C51 N11 C47 112.2(4) . . ?
C48 N12 C49 109.6(5) . . ?
C50 N12 C48 111.1(5) . . ?
C50 N12 C49 110.7(5) . . ?
C54 N13 N14 119.0(4) . . ?
C54 N13 C63 122.1(4) . . ?
C63 N13 N14 118.5(4) . . ?
N13 N14 C55 109.9(5) . . ?
C56 N14 N13 108.9(4) . . ?
C56 N14 C55 113.5(4) . . ?
C58 N15 C64 119.1(4) . . ?
C58 N15 C68 115.1(4) . . ?
C64 N15 C68 111.9(4) . . ?
C65 N16 H16 108.0 . . ?
C65 N16 C66 110.2(5) . . ?
C65 N16 C67 109.7(4) . . ?
C66 N16 H16 108.0 . . ?
C67 N16 H16 108.0 . . ?
C67 N16 C66 112.7(4) . . ?
O1 C1 O2 123.6(5) . . ?
O1 C1 C2 119.4(5) . . ?
O2 C1 C2 116.9(4) . . ?
C3 C2 C1 116.5(5) . . ?
C3 C2 C12 120.5(5) . . ?
C12 C2 C1 123.0(4) . . ?
N1 C3 C2 122.8(5) . . ?
N1 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 H5A 109.1 . . ?
O4 C5 H5B 109.1 . . ?
N2 C5 O4 112.6(4) . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
O4 C6 C11 119.7(5) . . ?
C7 C6 O4 118.9(5) . . ?
C7 C6 C11 121.3(4) . . ?
N3 C7 C8 124.8(5) . . ?
C6 C7 N3 119.1(4) . . ?
C6 C7 C8 116.0(5) . . ?
F1 C8 C7 118.2(5) . . ?
F1 C8 C9 118.5(4) . . ?
C9 C8 C7 123.3(5) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 117.9(5) . . ?
C9 C10 C12 122.7(4) . . ?
C11 C10 C12 119.4(5) . . ?
N1 C11 C6 119.7(4) . . ?
N1 C11 C10 119.6(5) . . ?
C10 C11 C6 120.6(5) . . ?
O3 C12 C2 125.6(5) . . ?
O3 C12 C10 118.3(5) . . ?
C2 C12 C10 116.1(4) . . ?
N3 C13 H13A 109.9 . . ?
N3 C13 H13B 109.9 . . ?
N3 C13 C14 109.0(6) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
N4 C14 C13 110.6(5) . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.3 . . ?
N4 C16 H16B 109.3 . . ?
N4 C16 C17 111.7(6) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
N3 C17 C16 110.0(5) . . ?
N3 C17 H17A 109.7 . . ?
N3 C17 H17B 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
O5 C18 C19 117.8(5) . . ?
O6 C18 O5 123.3(5) . . ?
O6 C18 C19 118.9(5) . . ?
C20 C19 C18 117.6(5) . . ?
C20 C19 C29 119.5(5) . . ?
C29 C19 C18 122.9(5) . . ?
N5 C20 C19 122.2(5) . . ?
N5 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
N5 C21 C24 119.9(5) . . ?
N5 C21 C28 118.9(4) . . ?
C28 C21 C24 121.2(5) . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C23 H23A 109.6 . . ?
O8 C23 H23B 109.6 . . ?
N6 C23 O8 110.5(5) . . ?
N6 C23 H23A 109.6 . . ?
N6 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O8 C24 C21 119.1(5) . . ?
O8 C24 C25 120.0(5) . . ?
C25 C24 C21 120.9(5) . . ?
N7 C25 C24 121.3(5) . . ?
N7 C25 C26 123.1(6) . . ?
C24 C25 C26 115.5(5) . . ?
F2 C26 C25 118.1(4) . . ?
C27 C26 F2 117.8(5) . . ?
C27 C26 C25 123.9(6) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C21 C28 C27 118.1(5) . . ?
C21 C28 C29 120.0(5) . . ?
C27 C28 C29 122.0(5) . . ?
O7 C29 C19 125.3(4) . . ?
O7 C29 C28 117.3(5) . . ?
C19 C29 C28 117.4(5) . . ?
N7 C30 H30A 109.8 . . ?
N7 C30 H30B 109.8 . . ?
N7 C30 C31 109.3(5) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
N8 C31 H31A 110.0 . . ?
N8 C31 H31B 110.0 . . ?
C30 C31 N8 108.3(7) . . ?
C30 C31 H31A 110.0 . . ?
C30 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 H33A 109.2 . . ?
N8 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 N8 111.9(6) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
N7 C34 H34A 108.9 . . ?
N7 C34 H34B 108.9 . . ?
C33 C34 N7 113.1(7) . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.8 . . ?
O9 C35 O10 123.3(4) . . ?
O9 C35 C36 118.6(5) . . ?
O10 C35 C36 118.0(4) . . ?
C37 C36 C35 117.6(4) . . ?
C37 C36 C45 120.6(4) . . ?
C45 C36 C35 121.8(4) . . ?
N9 C37 C36 121.9(5) . . ?
N9 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O12 C39 H39A 109.2 . . ?
O12 C39 H39B 109.2 . . ?
N10 C39 O12 112.2(4) . . ?
N10 C39 H39A 109.2 . . ?
N10 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
O12 C40 C41 118.9(4) . . ?
O12 C40 C46 120.9(4) . . ?
C41 C40 C46 120.1(4) . . ?
C40 C41 N11 119.2(4) . . ?
C40 C41 C42 116.4(4) . . ?
C42 C41 N11 124.4(5) . . ?
F3 C42 C41 117.7(4) . . ?
F3 C42 C43 118.0(4) . . ?
C43 C42 C41 124.3(5) . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.3(4) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C45 121.7(4) . . ?
C43 C44 C46 117.7(4) . . ?
C46 C44 C45 120.4(4) . . ?
O11 C45 C36 126.0(4) . . ?
O11 C45 C44 117.7(4) . . ?
C36 C45 C44 116.3(4) . . ?
N9 C46 C40 119.4(4) . . ?
N9 C46 C44 118.6(4) . . ?
C40 C46 C44 122.0(5) . . ?
N11 C47 H47A 110.1 . . ?
N11 C47 H47B 110.1 . . ?
N11 C47 C48 108.2(5) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.1 . . ?
C48 C47 H47B 110.1 . . ?
N12 C48 C47 109.4(5) . . ?
N12 C48 H48A 109.8 . . ?
N12 C48 H48B 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
N12 C49 H49A 109.5 . . ?
N12 C49 H49B 109.5 . . ?
N12 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N12 C50 H50A 109.5 . . ?
N12 C50 H50B 109.5 . . ?
N12 C50 C51 110.6(5) . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
N11 C51 C50 108.8(5) . . ?
N11 C51 H51A 109.9 . . ?
N11 C51 H51B 109.9 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O13 C52 C53 118.0(5) . . ?
O14 C52 O13 123.3(5) . . ?
O14 C52 C53 118.7(5) . . ?
C54 C53 C52 117.0(5) . . ?
C54 C53 C62 119.9(4) . . ?
C62 C53 C52 123.1(5) . . ?
N13 C54 C53 122.5(5) . . ?
N13 C54 H54 118.7 . . ?
C53 C54 H54 118.7 . . ?
N14 C55 H55A 109.5 . . ?
N14 C55 H55B 109.5 . . ?
N14 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O16 C56 H56A 109.0 . . ?
O16 C56 H56B 109.0 . . ?
N14 C56 O16 113.0(4) . . ?
N14 C56 H56A 109.0 . . ?
N14 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
O16 C57 C58 119.3(4) . . ?
O16 C57 C63 119.7(5) . . ?
C58 C57 C63 121.0(5) . . ?
N15 C58 C59 124.9(5) . . ?
C57 C58 N15 118.7(5) . . ?
C57 C58 C59 116.4(4) . . ?
F4 C59 C58 118.0(4) . . ?
C60 C59 F4 118.5(5) . . ?
C60 C59 C58 123.5(5) . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.8(5) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 121.7(5) . . ?
C60 C61 C63 118.9(4) . . ?
C63 C61 C62 119.3(5) . . ?
O15 C62 C53 126.3(4) . . ?
O15 C62 C61 117.6(5) . . ?
C53 C62 C61 116.1(4) . . ?
N13 C63 C57 120.6(5) . . ?
N13 C63 C61 119.3(4) . . ?
C61 C63 C57 120.1(5) . . ?
N15 C64 H64A 109.7 . . ?
N15 C64 H64B 109.7 . . ?
N15 C64 C65 109.8(4) . . ?
H64A C64 H64B 108.2 . . ?
C65 C64 H64A 109.7 . . ?
C65 C64 H64B 109.7 . . ?
N16 C65 C64 109.8(5) . . ?
N16 C65 H65A 109.7 . . ?
N16 C65 H65B 109.7 . . ?
C64 C65 H65A 109.7 . . ?
C64 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
N16 C66 H66A 109.5 . . ?
N16 C66 H66B 109.5 . . ?
N16 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N16 C67 H67A 109.5 . . ?
N16 C67 H67B 109.5 . . ?
N16 C67 C68 110.5(4) . . ?
H67A C67 H67B 108.1 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
N15 C68 C67 109.5(5) . . ?
N15 C68 H68A 109.8 . . ?
N15 C68 H68B 109.8 . . ?
C67 C68 H68A 109.8 . . ?
C67 C68 H68B 109.8 . . ?
H68A C68 H68B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O1 C1 O2 142.3(4) . . . . ?
Yb1 O1 C1 C2 -34.5(8) . . . . ?
Yb1 O3 C12 C2 18.7(8) . . . . ?
Yb1 O3 C12 C10 -162.0(3) . . . . ?
Yb1 O5 C18 O6 175.5(4) . . . . ?
Yb1 O5 C18 C19 -5.8(9) . . . . ?
Yb1 O7 C29 C19 36.9(8) . . . . ?
Yb1 O7 C29 C28 -143.6(4) . . . . ?
Yb1 O9 C35 O10 174.8(3) . . . . ?
Yb1 O9 C35 C36 -1.0(8) . . . . ?
Yb1 O11 C45 C36 39.1(7) . . . . ?
Yb1 O11 C45 C44 -141.1(3) . . . . ?
Yb1 O13 C52 O14 151.4(5) . . . . ?
Yb1 O13 C52 C53 -28.2(7) . . . . ?
Yb1 O15 C62 C53 22.5(7) . . . . ?
Yb1 O15 C62 C61 -159.0(3) . . . . ?
F1 C8 C9 C10 -177.3(5) . . . . ?
F2 C26 C27 C28 173.2(5) . . . . ?
F3 C42 C43 C44 178.3(4) . . . . ?
F4 C59 C60 C61 173.1(5) . . . . ?
O1 C1 C2 C3 -173.5(5) . . . . ?
O1 C1 C2 C12 4.4(8) . . . . ?
O2 C1 C2 C3 9.5(8) . . . . ?
O2 C1 C2 C12 -172.6(5) . . . . ?
O4 C6 C7 N3 -4.4(8) . . . . ?
O4 C6 C7 C8 174.7(5) . . . . ?
O4 C6 C11 N1 4.3(8) . . . . ?
O4 C6 C11 C10 -173.7(5) . . . . ?
O5 C18 C19 C20 161.1(6) . . . . ?
O5 C18 C19 C29 -18.3(9) . . . . ?
O6 C18 C19 C20 -20.2(9) . . . . ?
O6 C18 C19 C29 160.4(6) . . . . ?
O8 C24 C25 N7 -3.5(9) . . . . ?
O8 C24 C25 C26 179.9(5) . . . . ?
O9 C35 C36 C37 159.2(4) . . . . ?
O9 C35 C36 C45 -20.1(7) . . . . ?
O10 C35 C36 C37 -16.9(7) . . . . ?
O10 C35 C36 C45 163.9(5) . . . . ?
O12 C40 C41 N11 -3.8(7) . . . . ?
O12 C40 C41 C42 178.5(4) . . . . ?
O12 C40 C46 N9 0.9(7) . . . . ?
O12 C40 C46 C44 179.5(4) . . . . ?
O13 C52 C53 C54 173.8(5) . . . . ?
O13 C52 C53 C62 -5.7(8) . . . . ?
O14 C52 C53 C54 -5.8(8) . . . . ?
O14 C52 C53 C62 174.7(5) . . . . ?
O16 C57 C58 N15 1.5(8) . . . . ?
O16 C57 C58 C59 -178.3(5) . . . . ?
O16 C57 C63 N13 -5.4(8) . . . . ?
O16 C57 C63 C61 174.4(5) . . . . ?
N1 N2 C5 O4 61.4(5) . . . . ?
N2 N1 C3 C2 174.6(5) . . . . ?
N2 N1 C11 C6 5.7(8) . . . . ?
N2 N1 C11 C10 -176.2(5) . . . . ?
N3 C7 C8 F1 -1.3(9) . . . . ?
N3 C7 C8 C9 179.7(6) . . . . ?
N3 C13 C14 N4 60.6(7) . . . . ?
N4 C16 C17 N3 -55.8(7) . . . . ?
N5 N6 C23 O8 61.2(6) . . . . ?
N5 C21 C24 O8 -2.7(9) . . . . ?
N5 C21 C24 C25 177.4(6) . . . . ?
N5 C21 C28 C27 -176.9(5) . . . . ?
N5 C21 C28 C29 4.0(8) . . . . ?
N6 N5 C20 C19 175.1(5) . . . . ?
N6 N5 C21 C24 3.1(8) . . . . ?
N6 N5 C21 C28 -177.0(5) . . . . ?
N7 C25 C26 F2 10.7(9) . . . . ?
N7 C25 C26 C27 -174.1(6) . . . . ?
N7 C30 C31 N8 -59.9(7) . . . . ?
N8 C33 C34 N7 53.6(9) . . . . ?
N9 N10 C39 O12 60.3(5) . . . . ?
N10 N9 C37 C36 171.4(4) . . . . ?
N10 N9 C46 C40 2.9(7) . . . . ?
N10 N9 C46 C44 -175.7(4) . . . . ?
N11 C41 C42 F3 7.5(7) . . . . ?
N11 C41 C42 C43 -174.1(5) . . . . ?
N11 C47 C48 N12 59.5(6) . . . . ?
N12 C50 C51 N11 -55.6(6) . . . . ?
N13 N14 C56 O16 -59.6(6) . . . . ?
N14 N13 C54 C53 -177.3(5) . . . . ?
N14 N13 C63 C57 -1.2(7) . . . . ?
N14 N13 C63 C61 179.0(4) . . . . ?
N15 C58 C59 F4 6.2(8) . . . . ?
N15 C58 C59 C60 -175.2(5) . . . . ?
N15 C64 C65 N16 58.8(6) . . . . ?
N16 C67 C68 N15 -56.8(6) . . . . ?
C1 C2 C3 N1 179.7(5) . . . . ?
C1 C2 C12 O3 0.9(8) . . . . ?
C1 C2 C12 C10 -178.4(5) . . . . ?
C3 N1 N2 C4 -90.0(6) . . . . ?
C3 N1 N2 C5 146.7(5) . . . . ?
C3 N1 C11 C6 -178.6(5) . . . . ?
C3 N1 C11 C10 -0.5(8) . . . . ?
C3 C2 C12 O3 178.7(5) . . . . ?
C3 C2 C12 C10 -0.6(7) . . . . ?
C4 N2 C5 O4 -57.8(6) . . . . ?
C5 O4 C6 C7 -159.6(5) . . . . ?
C5 O4 C6 C11 19.0(7) . . . . ?
C6 O4 C5 N2 -54.1(6) . . . . ?
C6 C7 C8 F1 179.6(5) . . . . ?
C6 C7 C8 C9 0.7(9) . . . . ?
C7 N3 C13 C14 154.1(5) . . . . ?
C7 N3 C17 C16 -159.1(5) . . . . ?
C7 C6 C11 N1 -177.1(5) . . . . ?
C7 C6 C11 C10 4.8(9) . . . . ?
C7 C8 C9 C10 1.7(9) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C8 C9 C10 C12 177.1(5) . . . . ?
C9 C10 C11 N1 179.6(5) . . . . ?
C9 C10 C11 C6 -2.3(8) . . . . ?
C9 C10 C12 O3 1.7(8) . . . . ?
C9 C10 C12 C2 -178.9(5) . . . . ?
C11 N1 N2 C4 85.8(6) . . . . ?
C11 N1 N2 C5 -37.4(6) . . . . ?
C11 N1 C3 C2 -1.2(8) . . . . ?
C11 C6 C7 N3 177.1(5) . . . . ?
C11 C6 C7 C8 -3.8(9) . . . . ?
C11 C10 C12 O3 179.6(5) . . . . ?
C11 C10 C12 C2 -1.0(7) . . . . ?
C12 C2 C3 N1 1.7(9) . . . . ?
C12 C10 C11 N1 1.6(8) . . . . ?
C12 C10 C11 C6 179.7(5) . . . . ?
C13 N3 C7 C6 -61.1(7) . . . . ?
C13 N3 C7 C8 119.9(7) . . . . ?
C13 N3 C17 C16 55.6(7) . . . . ?
C14 N4 C16 C17 57.7(7) . . . . ?
C15 N4 C14 C13 178.7(6) . . . . ?
C15 N4 C16 C17 178.4(6) . . . . ?
C16 N4 C14 C13 -60.4(8) . . . . ?
C17 N3 C7 C6 155.1(6) . . . . ?
C17 N3 C7 C8 -23.9(9) . . . . ?
C17 N3 C13 C14 -58.4(7) . . . . ?
C18 C19 C20 N5 -179.8(5) . . . . ?
C18 C19 C29 O7 2.0(9) . . . . ?
C18 C19 C29 C28 -177.5(5) . . . . ?
C20 N5 N6 C22 -82.3(6) . . . . ?
C20 N5 N6 C23 151.7(5) . . . . ?
C20 N5 C21 C24 178.9(5) . . . . ?
C20 N5 C21 C28 -1.2(8) . . . . ?
C20 C19 C29 O7 -177.4(6) . . . . ?
C20 C19 C29 C28 3.1(8) . . . . ?
C21 N5 N6 C22 93.6(6) . . . . ?
C21 N5 N6 C23 -32.4(7) . . . . ?
C21 N5 C20 C19 -0.7(9) . . . . ?
C21 C24 C25 N7 176.5(6) . . . . ?
C21 C24 C25 C26 -0.1(9) . . . . ?
C21 C28 C29 O7 175.5(5) . . . . ?
C21 C28 C29 C19 -5.0(8) . . . . ?
C22 N6 C23 O8 -62.4(7) . . . . ?
C23 O8 C24 C21 30.7(7) . . . . ?
C23 O8 C24 C25 -149.3(6) . . . . ?
C24 O8 C23 N6 -61.9(7) . . . . ?
C24 C21 C28 C27 3.0(9) . . . . ?
C24 C21 C28 C29 -176.1(5) . . . . ?
C24 C25 C26 F2 -172.7(5) . . . . ?
C24 C25 C26 C27 2.4(9) . . . . ?
C25 N7 C30 C31 -144.6(7) . . . . ?
C25 N7 C34 C33 147.8(6) . . . . ?
C25 C26 C27 C28 -2.0(9) . . . . ?
C26 C27 C28 C21 -0.7(8) . . . . ?
C26 C27 C28 C29 178.3(6) . . . . ?
C27 C28 C29 O7 -3.5(8) . . . . ?
C27 C28 C29 C19 176.0(5) . . . . ?
C28 C21 C24 O8 177.4(6) . . . . ?
C28 C21 C24 C25 -2.6(9) . . . . ?
C29 C19 C20 N5 -0.4(9) . . . . ?
C30 N7 C25 C24 47.2(9) . . . . ?
C30 N7 C25 C26 -136.4(7) . . . . ?
C30 N7 C34 C33 -50.0(8) . . . . ?
C31 N8 C33 C34 -60.3(9) . . . . ?
C32 N8 C31 C30 -173.6(7) . . . . ?
C32 N8 C33 C34 174.8(9) . . . . ?
C33 N8 C31 C30 63.2(8) . . . . ?
C34 N7 C25 C24 -151.9(6) . . . . ?
C34 N7 C25 C26 24.5(9) . . . . ?
C34 N7 C30 C31 52.9(8) . . . . ?
C35 C36 C37 N9 -175.6(4) . . . . ?
C35 C36 C45 O11 -0.2(8) . . . . ?
C35 C36 C45 C44 180.0(4) . . . . ?
C37 N9 N10 C38 -84.0(5) . . . . ?
C37 N9 N10 C39 152.2(4) . . . . ?
C37 N9 C46 C40 178.1(4) . . . . ?
C37 N9 C46 C44 -0.5(7) . . . . ?
C37 C36 C45 O11 -179.4(5) . . . . ?
C37 C36 C45 C44 0.8(7) . . . . ?
C38 N10 C39 O12 -61.8(5) . . . . ?
C39 O12 C40 C41 -157.5(5) . . . . ?
C39 O12 C40 C46 25.7(6) . . . . ?
C40 O12 C39 N10 -57.7(5) . . . . ?
C40 C41 C42 F3 -174.8(5) . . . . ?
C40 C41 C42 C43 3.5(8) . . . . ?
C41 N11 C47 C48 160.2(5) . . . . ?
C41 N11 C51 C50 -161.0(5) . . . . ?
C41 C40 C46 N9 -175.8(5) . . . . ?
C41 C40 C46 C44 2.7(7) . . . . ?
C41 C42 C43 C44 -0.1(8) . . . . ?
C42 C43 C44 C45 172.4(5) . . . . ?
C42 C43 C44 C46 -2.1(7) . . . . ?
C43 C44 C45 O11 0.9(7) . . . . ?
C43 C44 C45 C36 -179.2(5) . . . . ?
C43 C44 C46 N9 179.4(4) . . . . ?
C43 C44 C46 C40 0.8(7) . . . . ?
C45 C36 C37 N9 3.6(7) . . . . ?
C45 C44 C46 N9 4.9(7) . . . . ?
C45 C44 C46 C40 -173.7(5) . . . . ?
C46 N9 N10 C38 91.4(5) . . . . ?
C46 N9 N10 C39 -32.4(6) . . . . ?
C46 N9 C37 C36 -3.8(7) . . . . ?
C46 C40 C41 N11 173.1(4) . . . . ?
C46 C40 C41 C42 -4.7(7) . . . . ?
C46 C44 C45 O11 175.2(4) . . . . ?
C46 C44 C45 C36 -4.9(7) . . . . ?
C47 N11 C41 C40 -148.9(5) . . . . ?
C47 N11 C41 C42 28.6(7) . . . . ?
C47 N11 C51 C50 56.6(6) . . . . ?
C48 N12 C50 C51 59.3(6) . . . . ?
C49 N12 C48 C47 176.0(5) . . . . ?
C49 N12 C50 C51 -178.7(5) . . . . ?
C50 N12 C48 C47 -61.3(6) . . . . ?
C51 N11 C41 C40 71.5(6) . . . . ?
C51 N11 C41 C42 -110.9(6) . . . . ?
C51 N11 C47 C48 -58.9(6) . . . . ?
C52 C53 C54 N13 176.6(5) . . . . ?
C52 C53 C62 O15 7.1(8) . . . . ?
C52 C53 C62 C61 -171.4(5) . . . . ?
C54 N13 N14 C55 81.6(6) . . . . ?
C54 N13 N14 C56 -153.5(5) . . . . ?
C54 N13 C63 C57 -174.7(5) . . . . ?
C54 N13 C63 C61 5.5(7) . . . . ?
C54 C53 C62 O15 -172.4(5) . . . . ?
C54 C53 C62 C61 9.1(7) . . . . ?
C55 N14 C56 O16 63.1(6) . . . . ?
C56 O16 C57 C58 158.6(5) . . . . ?
C56 O16 C57 C63 -20.1(7) . . . . ?
C57 O16 C56 N14 54.1(6) . . . . ?
C57 C58 C59 F4 -174.1(5) . . . . ?
C57 C58 C59 C60 4.5(8) . . . . ?
C58 N15 C64 C65 162.9(5) . . . . ?
C58 N15 C68 C67 -162.4(4) . . . . ?
C58 C57 C63 N13 176.0(5) . . . . ?
C58 C57 C63 C61 -4.2(8) . . . . ?
C58 C59 C60 C61 -5.5(8) . . . . ?
C59 C60 C61 C62 -175.8(5) . . . . ?
C59 C60 C61 C63 1.3(8) . . . . ?
C60 C61 C62 O15 -8.9(7) . . . . ?
C60 C61 C62 C53 169.7(5) . . . . ?
C60 C61 C63 N13 -176.8(5) . . . . ?
C60 C61 C63 C57 3.4(8) . . . . ?
C62 C53 C54 N13 -3.9(8) . . . . ?
C62 C61 C63 N13 0.3(7) . . . . ?
C62 C61 C63 C57 -179.4(5) . . . . ?
C63 N13 N14 C55 -92.1(5) . . . . ?
C63 N13 N14 C56 32.8(6) . . . . ?
C63 N13 C54 C53 -3.8(8) . . . . ?
C63 C57 C58 N15 -179.9(5) . . . . ?
C63 C57 C58 C59 0.4(8) . . . . ?
C63 C61 C62 O15 174.0(5) . . . . ?
C63 C61 C62 C53 -7.4(7) . . . . ?
C64 N15 C58 C57 -148.7(5) . . . . ?
C64 N15 C58 C59 31.0(8) . . . . ?
C64 N15 C68 C67 57.4(6) . . . . ?
C65 N16 C67 C68 58.2(6) . . . . ?
C66 N16 C65 C64 176.5(4) . . . . ?
C66 N16 C67 C68 -178.7(5) . . . . ?
C67 N16 C65 C64 -58.9(6) . . . . ?
C68 N15 C58 C57 74.1(6) . . . . ?
C68 N15 C58 C59 -106.1(6) . . . . ?
C68 N15 C64 C65 -58.7(6) . . . . ?


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

data_0313-lyc-xyj-y-a
_database_code_depnum_ccdc_archive 'CCDC 2313477'
loop_
_audit_author_name
_audit_author_address
'Yan-cheng Liu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H73 F4 N16 O16 Y'
_chemical_formula_sum            'C68 H73 F4 N16 O16 Y'
_chemical_formula_weight         1535.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   15.0715(11)
_cell_length_b                   17.9090(18)
_cell_length_c                   21.361(2)
_cell_angle_alpha                95.794(8)
_cell_angle_beta                 107.599(7)
_cell_angle_gamma                113.372(8)
_cell_volume                     4881.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5203
_cell_measurement_temperature    149.9(2)
_cell_measurement_theta_max      28.8210
_cell_measurement_theta_min      2.9525
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.2387
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46079
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.958
_diffrn_ambient_temperature      149.9(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -82.00  -29.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4897  -57.0000 -150.0000 106

#__ type_ start__ end____ width___ exp.time_
  2 omega  -86.00  -38.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4897 -178.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega   17.00   60.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -99.0000 -150.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega   14.00   41.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -99.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   62.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  178.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00   38.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397   57.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
  7 omega   57.00   84.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397   77.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega   -8.00   26.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397   77.0000    0.0000 68

#__ type_ start__ end____ width___ exp.time_
  9 omega  -10.00   89.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397   77.0000   90.0000 198

#__ type_ start__ end____ width___ exp.time_
 10 omega  -20.00    8.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -99.0000 -150.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega  -54.00   44.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -38.0000  -60.0000 196

#__ type_ start__ end____ width___ exp.time_
 12 omega  -94.00  -53.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4897  178.0000    0.0000 82
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0077117000
_diffrn_orient_matrix_UB_12      -0.0329416000
_diffrn_orient_matrix_UB_13      0.0127247000
_diffrn_orient_matrix_UB_21      0.0532356000
_diffrn_orient_matrix_UB_22      0.0281670000
_diffrn_orient_matrix_UB_23      0.0189023000
_diffrn_orient_matrix_UB_31      -0.0128412000
_diffrn_orient_matrix_UB_32      0.0104768000
_diffrn_orient_matrix_UB_33      0.0278738000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5595
_reflns_number_total             17115
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.733
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         17115
_refine_ls_number_restraints     3846
_refine_ls_R_factor_all          0.2257
_refine_ls_R_factor_gt           0.1238
_refine_ls_restrained_S_all      0.869
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1583P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3001
_refine_ls_wR_factor_ref         0.3591
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 4A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 4A
2.a Ternary CH refined with riding coordinates:
 N16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B),
 C23(H23A,H23B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B),
  C39(H39A,H39B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B), C51(H51A,
 H51B), C56(H56A,H56B), C64(H64A,H64B), C65(H65A,H65B), C67(H67A,H67B),
 C68(H68A,H68B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C20(H20), C27(H27), C37(H37), C43(H43), C54(H54), C60(H60)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C32(H32A,H32B,
 H32C), C38(H38A,H38B,H38C), C49(H49A,H49B,H49C), C55(H55A,H55B,H55C), C66(H66A,
 H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y Y 0.96085(6) 0.54501(6) 0.74319(4) 0.0628(4) Uani 1 1 d . U . . .
F1 F 1.1299(4) 0.9458(3) 0.9599(2) 0.0784(16) Uani 1 1 d . U . . .
F2 F 1.2659(4) 0.4954(4) 1.0360(2) 0.0835(16) Uani 1 1 d . U . . .
F3 F 0.9506(3) 0.2555(3) 0.5003(2) 0.0607(13) Uani 1 1 d . U . . .
F4 F 0.4439(3) 0.4250(3) 0.5151(2) 0.0615(13) Uani 1 1 d . U . . .
O1 O 1.1266(4) 0.5582(3) 0.7714(2) 0.0560(12) Uani 1 1 d . U . . .
O2 O 1.2803(4) 0.5674(4) 0.8328(3) 0.0674(17) Uani 1 1 d . U . . .
O3 O 1.0797(4) 0.6820(3) 0.8153(2) 0.0554(12) Uani 1 1 d . U . . .
O4 O 1.4548(4) 0.9421(4) 1.0539(3) 0.0707(14) Uani 1 1 d . U . . .
O5 O 0.8581(4) 0.5825(3) 0.7884(2) 0.0524(12) Uani 1 1 d . U . . .
O6 O 0.7974(4) 0.6351(4) 0.8538(2) 0.0698(17) Uani 1 1 d . U . . .
O7 O 0.9921(4) 0.5225(4) 0.8523(3) 0.0611(12) Uani 1 1 d . U . . .
O8 O 1.1911(4) 0.6924(4) 1.1476(3) 0.0734(14) Uani 1 1 d . U . . .
O9 O 0.9266(3) 0.6326(3) 0.6758(2) 0.0431(11) Uani 1 1 d . U . . .
O10 O 0.8859(4) 0.6958(3) 0.5942(2) 0.0490(14) Uani 1 1 d . U . . .
O11 O 0.9851(4) 0.5128(3) 0.6414(2) 0.0494(11) Uani 1 1 d . U . . .
O12 O 0.7472(4) 0.3506(3) 0.3435(2) 0.0489(12) Uani 1 1 d . U . . .
O13 O 0.9302(4) 0.4073(4) 0.7329(3) 0.0623(13) Uani 1 1 d . U . . .
O14 O 0.9000(5) 0.2769(4) 0.6858(3) 0.0796(19) Uani 1 1 d . U . . .
O15 O 0.7891(4) 0.4599(3) 0.6678(2) 0.0512(11) Uani 1 1 d . U . . .
O16 O 0.4826(4) 0.2004(3) 0.4077(2) 0.0512(12) Uani 1 1 d . U . . .
N1 N 1.3725(5) 0.7855(5) 0.9630(3) 0.0654(15) Uani 1 1 d . U . . .
N2 N 1.4722(6) 0.8172(5) 1.0152(4) 0.0704(17) Uani 1 1 d . U . . .
N3 N 1.3313(5) 1.0193(5) 1.0602(3) 0.0689(16) Uani 1 1 d . U . . .
N4 N 1.4017(6) 1.1579(5) 1.1693(4) 0.083(2) Uani 1 1 d . U . . .
N5 N 1.0380(5) 0.6702(5) 1.0260(3) 0.0664(15) Uani 1 1 d . U . . .
N6 N 1.0558(6) 0.7300(5) 1.0849(3) 0.0706(17) Uani 1 1 d . U . . .
N7 N 1.3113(6) 0.6080(5) 1.1543(3) 0.0763(17) Uani 1 1 d . U . . .
N8 N 1.4818(7) 0.6781(6) 1.2793(4) 0.107(2) Uani 1 1 d . U . . .
N9 N 0.8060(5) 0.4874(4) 0.4475(3) 0.0459(13) Uani 1 1 d . U . . .
N10 N 0.7337(5) 0.4748(4) 0.3800(3) 0.0462(14) Uani 1 1 d . U . . .
N11 N 0.8027(5) 0.2236(4) 0.3688(3) 0.0562(14) Uani 1 1 d . U . . .
N12 N 0.7480(5) 0.0809(5) 0.2694(4) 0.0657(18) Uani 1 1 d . U . . .
N13 N 0.6605(5) 0.2421(4) 0.5194(3) 0.0541(13) Uani 1 1 d . U . . .
N14 N 0.6191(5) 0.1663(5) 0.4679(3) 0.0574(15) Uani 1 1 d . U . . .
N15 N 0.3696(5) 0.2853(4) 0.3999(3) 0.0549(14) Uani 1 1 d . U . . .
N16 N 0.1659(5) 0.2448(5) 0.3086(3) 0.0626(17) Uani 1 1 d . U . . .
H16 H 0.139542 0.265684 0.340763 0.075 Uiso 1 1 calc R U . . .
C1 C 1.2121(6) 0.5938(6) 0.8207(4) 0.0608(16) Uani 1 1 d . U . . .
C2 C 1.2347(6) 0.6752(6) 0.8670(4) 0.0627(16) Uani 1 1 d . U . . .
C3 C 1.3338(6) 0.7101(6) 0.9203(4) 0.0627(16) Uani 1 1 d . U . . .
H3 H 1.373584 0.679584 0.925935 0.075 Uiso 1 1 calc R U . . .
C4 C 1.4556(7) 0.7831(7) 1.0703(4) 0.081(3) Uani 1 1 d . U . . .
H4A H 1.522445 0.792219 1.103573 0.121 Uiso 1 1 calc R U . . .
H4B H 1.408869 0.722617 1.053372 0.121 Uiso 1 1 calc R U . . .
H4C H 1.423945 0.810795 1.091841 0.121 Uiso 1 1 calc R U . . .
C5 C 1.5181(7) 0.9070(6) 1.0299(4) 0.072(2) Uani 1 1 d . U . . .
H5A H 1.525003 0.924851 0.988491 0.086 Uiso 1 1 calc R U . . .
H5B H 1.588952 0.930660 1.065285 0.086 Uiso 1 1 calc R U . . .
C6 C 1.3519(7) 0.9053(6) 1.0082(4) 0.0667(17) Uani 1 1 d . U . . .
C7 C 1.2920(6) 0.9442(6) 1.0113(4) 0.0630(16) Uani 1 1 d . U . . .
C8 C 1.1927(6) 0.9095(6) 0.9579(4) 0.0625(17) Uani 1 1 d . U . . .
C9 C 1.1537(6) 0.8352(6) 0.9123(4) 0.0622(16) Uani 1 1 d . U . . .
H9 H 1.085294 0.814304 0.879207 0.075 Uiso 1 1 calc R U . . .
C10 C 1.2064(6) 0.7881(6) 0.9106(4) 0.0604(16) Uani 1 1 d . U . . .
C11 C 1.3126(7) 0.8284(6) 0.9603(4) 0.0682(17) Uani 1 1 d . U . . .
C12 C 1.1689(6) 0.7115(6) 0.8605(4) 0.0566(15) Uani 1 1 d . U . . .
C13 C 1.3583(7) 1.0086(6) 1.1316(4) 0.076(2) Uani 1 1 d . U . . .
H13A H 1.383905 0.965575 1.135768 0.091 Uiso 1 1 calc R U . . .
H13B H 1.296514 0.991233 1.144416 0.091 Uiso 1 1 calc R U . . .
C14 C 1.4457(7) 1.0966(6) 1.1779(5) 0.081(2) Uani 1 1 d . U . . .
H14A H 1.468189 1.094226 1.225949 0.098 Uiso 1 1 calc R U . . .
H14B H 1.506950 1.113909 1.164511 0.098 Uiso 1 1 calc R U . . .
C15 C 1.4918(9) 1.2433(7) 1.2182(5) 0.114(4) Uani 1 1 d . U . . .
H15A H 1.558931 1.246840 1.219472 0.172 Uiso 1 1 calc R U . . .
H15B H 1.490278 1.246611 1.263874 0.172 Uiso 1 1 calc R U . . .
H15C H 1.482575 1.289880 1.201745 0.172 Uiso 1 1 calc R U . . .
C16 C 1.3816(7) 1.1676(6) 1.0953(4) 0.079(2) Uani 1 1 d . U . . .
H16A H 1.356153 1.210306 1.087789 0.095 Uiso 1 1 calc R U . . .
H16B H 1.446104 1.184177 1.085679 0.095 Uiso 1 1 calc R U . . .
C17 C 1.2987(7) 1.0808(6) 1.0508(4) 0.0699(19) Uani 1 1 d . U . . .
H17A H 1.235045 1.066004 1.061292 0.084 Uiso 1 1 calc R U . . .
H17B H 1.280444 1.082534 1.002598 0.084 Uiso 1 1 calc R U . . .
C18 C 0.8566(6) 0.6059(6) 0.8461(4) 0.0618(17) Uani 1 1 d . U . . .
C19 C 0.9416(6) 0.6125(6) 0.9076(4) 0.0633(16) Uani 1 1 d . U . . .
C20 C 0.9625(6) 0.6631(6) 0.9679(4) 0.0676(17) Uani 1 1 d . U . . .
H20 H 0.923802 0.693674 0.969209 0.081 Uiso 1 1 calc R U . . .
C21 C 1.1028(7) 0.6324(6) 1.0274(4) 0.0662(17) Uani 1 1 d . U . . .
C22 C 1.1258(8) 0.8083(7) 1.0886(5) 0.085(3) Uani 1 1 d . U . . .
H22A H 1.134742 0.848242 1.127640 0.127 Uiso 1 1 calc R U . . .
H22B H 1.100272 0.824601 1.046882 0.127 Uiso 1 1 calc R U . . .
H22C H 1.192847 0.808689 1.093843 0.127 Uiso 1 1 calc R U . . .
C23 C 1.0841(8) 0.6968(7) 1.1440(5) 0.084(2) Uani 1 1 d . U . . .
H23A H 1.028554 0.640196 1.138013 0.101 Uiso 1 1 calc R U . . .
H23B H 1.095671 0.734496 1.185967 0.101 Uiso 1 1 calc R U . . .
C24 C 1.1732(7) 0.6389(6) 1.0907(4) 0.0667(16) Uani 1 1 d . U . . .
C25 C 1.2363(7) 0.5994(7) 1.0975(4) 0.0768(18) Uani 1 1 d . U . . .
C26 C 1.2135(7) 0.5473(6) 1.0340(4) 0.0670(18) Uani 1 1 d . U . . .
C27 C 1.1400(7) 0.5313(6) 0.9714(4) 0.0662(17) Uani 1 1 d . U . . .
H27 H 1.132128 0.494261 0.932720 0.079 Uiso 1 1 calc R U . . .
C28 C 1.0759(7) 0.5729(6) 0.9671(4) 0.0662(16) Uani 1 1 d . U . . .
C29 C 1.0059(6) 0.5690(6) 0.9049(4) 0.0584(14) Uani 1 1 d . U . . .
C30 C 1.2964(7) 0.6113(7) 1.2185(4) 0.077(2) Uani 1 1 d . U . . .
H30A H 1.293592 0.560482 1.234169 0.092 Uiso 1 1 calc R U . . .
H30B H 1.230463 0.614188 1.213342 0.092 Uiso 1 1 calc R U . . .
C31 C 1.3897(7) 0.6904(7) 1.2697(5) 0.089(2) Uani 1 1 d . U . . .
H31A H 1.396374 0.740609 1.251974 0.107 Uiso 1 1 calc R U . . .
H31B H 1.380268 0.698712 1.313292 0.107 Uiso 1 1 calc R U . . .
C32 C 1.5678(10) 0.7712(9) 1.3219(6) 0.153(5) Uani 1 1 d . U . . .
H32A H 1.628008 0.768746 1.354220 0.229 Uiso 1 1 calc R U . . .
H32B H 1.538108 0.797383 1.346702 0.229 Uiso 1 1 calc R U . . .
H32C H 1.590046 0.804514 1.290972 0.229 Uiso 1 1 calc R U . . .
C33 C 1.4897(8) 0.6474(8) 1.2083(5) 0.108(3) Uani 1 1 d . U . . .
H33A H 1.533223 0.698156 1.197154 0.130 Uiso 1 1 calc R U . . .
H33B H 1.528573 0.613597 1.216508 0.130 Uiso 1 1 calc R U . . .
C34 C 1.4082(7) 0.6052(7) 1.1561(4) 0.087(2) Uani 1 1 d . U . . .
H34A H 1.395129 0.545724 1.149293 0.104 Uiso 1 1 calc R U . . .
H34B H 1.422799 0.624131 1.116756 0.104 Uiso 1 1 calc R U . . .
C35 C 0.9009(5) 0.6354(5) 0.6135(4) 0.0445(15) Uani 1 1 d . U . . .
C36 C 0.8881(6) 0.5641(5) 0.5625(3) 0.0475(14) Uani 1 1 d . U . . .
C37 C 0.8309(5) 0.5546(5) 0.4957(3) 0.0465(15) Uani 1 1 d . U . . .
H37 H 0.808877 0.595836 0.483589 0.056 Uiso 1 1 calc R U . . .
C38 C 0.6299(6) 0.4281(5) 0.3770(4) 0.0506(19) Uani 1 1 d . U . . .
H38A H 0.582322 0.442411 0.343691 0.076 Uiso 1 1 calc R U . . .
H38B H 0.627360 0.442209 0.421771 0.076 Uiso 1 1 calc R U . . .
H38C H 0.608930 0.367834 0.363550 0.076 Uiso 1 1 calc R U . . .
C39 C 0.7609(6) 0.4330(5) 0.3359(3) 0.0489(16) Uani 1 1 d . U . . .
H39A H 0.834806 0.467936 0.343157 0.059 Uiso 1 1 calc R U . . .
H39B H 0.718195 0.427677 0.288657 0.059 Uiso 1 1 calc R U . . .
C40 C 0.8121(5) 0.3602(5) 0.4074(3) 0.0428(13) Uani 1 1 d . U . . .
C41 C 0.8392(6) 0.2965(5) 0.4181(4) 0.0519(14) Uani 1 1 d . U . . .
C42 C 0.9142(6) 0.3101(5) 0.4894(4) 0.0490(15) Uani 1 1 d . U . . .
C43 C 0.9426(6) 0.3772(5) 0.5407(4) 0.0481(14) Uani 1 1 d . U . . .
H43 H 0.986416 0.382676 0.585286 0.058 Uiso 1 1 calc R U . . .
C44 C 0.9073(6) 0.4380(5) 0.5279(4) 0.0480(13) Uani 1 1 d . U . . .
C45 C 0.9318(6) 0.5086(5) 0.5815(4) 0.0492(14) Uani 1 1 d . U . . .
C46 C 0.8405(5) 0.4267(5) 0.4607(3) 0.0424(13) Uani 1 1 d . U . . .
C47 C 0.7849(6) 0.1390(5) 0.3839(4) 0.0604(17) Uani 1 1 d . U . . .
H47A H 0.851836 0.135736 0.399325 0.073 Uiso 1 1 calc R U . . .
H47B H 0.757517 0.132671 0.420773 0.073 Uiso 1 1 calc R U . . .
C48 C 0.7120(6) 0.0725(6) 0.3243(4) 0.0633(19) Uani 1 1 d . U . . .
H48A H 0.702163 0.017671 0.334453 0.076 Uiso 1 1 calc R U . . .
H48B H 0.643720 0.073577 0.310778 0.076 Uiso 1 1 calc R U . . .
C49 C 0.6755(8) 0.0105(6) 0.2081(4) 0.086(3) Uani 1 1 d . U . . .
H49A H 0.668769 -0.042869 0.219039 0.129 Uiso 1 1 calc R U . . .
H49B H 0.702993 0.017979 0.171827 0.129 Uiso 1 1 calc R U . . .
H49C H 0.606971 0.009885 0.192962 0.129 Uiso 1 1 calc R U . . .
C50 C 0.7603(7) 0.1557(6) 0.2517(4) 0.0643(19) Uani 1 1 d . U . . .
H50A H 0.691300 0.155255 0.234000 0.077 Uiso 1 1 calc R U . . .
H50B H 0.787593 0.159611 0.214776 0.077 Uiso 1 1 calc R U . . .
C51 C 0.8353(6) 0.2345(5) 0.3119(4) 0.0531(16) Uani 1 1 d . U . . .
H51A H 0.907601 0.241550 0.324755 0.064 Uiso 1 1 calc R U . . .
H51B H 0.833667 0.285358 0.298485 0.064 Uiso 1 1 calc R U . . .
C52 C 0.8823(6) 0.3364(6) 0.6876(4) 0.0540(15) Uani 1 1 d . U . . .
C53 C 0.7877(6) 0.3297(5) 0.6269(4) 0.0537(15) Uani 1 1 d . U . . .
C54 C 0.7482(6) 0.2616(5) 0.5734(4) 0.0552(15) Uani 1 1 d . U . . .
H54 H 0.783075 0.227388 0.574255 0.066 Uiso 1 1 calc R U . . .
C55 C 0.5572(8) 0.0963(6) 0.4846(4) 0.079(3) Uani 1 1 d . U . . .
H55A H 0.494190 0.100186 0.484721 0.118 Uiso 1 1 calc R U . . .
H55B H 0.596203 0.094103 0.529764 0.118 Uiso 1 1 calc R U . . .
H55C H 0.537475 0.045182 0.451129 0.118 Uiso 1 1 calc R U . . .
C56 C 0.5662(6) 0.1820(6) 0.4024(4) 0.0565(16) Uani 1 1 d . U . . .
H56A H 0.617283 0.229990 0.392827 0.068 Uiso 1 1 calc R U . . .
H56B H 0.537327 0.131783 0.364641 0.068 Uiso 1 1 calc R U . . .
C57 C 0.5177(6) 0.2690(6) 0.4585(4) 0.0566(16) Uani 1 1 d . U . . .
C58 C 0.4609(6) 0.3136(5) 0.4548(4) 0.0545(15) Uani 1 1 d . U . . .
C59 C 0.5012(6) 0.3813(5) 0.5130(4) 0.0522(16) Uani 1 1 d . U . . .
C60 C 0.5946(6) 0.4078(6) 0.5644(4) 0.0552(16) Uani 1 1 d . U . . .
H60 H 0.620815 0.457500 0.598859 0.066 Uiso 1 1 calc R U . . .
C61 C 0.6504(6) 0.3646(5) 0.5673(4) 0.0541(15) Uani 1 1 d . U . . .
C62 C 0.7483(6) 0.3901(6) 0.6236(4) 0.0528(14) Uani 1 1 d . U . . .
C63 C 0.6097(6) 0.2924(5) 0.5140(4) 0.0549(15) Uani 1 1 d . U . . .
C64 C 0.3427(6) 0.3554(6) 0.3792(4) 0.0597(18) Uani 1 1 d . U . . .
H64A H 0.404552 0.402641 0.377914 0.072 Uiso 1 1 calc R U . . .
H64B H 0.318471 0.376836 0.411931 0.072 Uiso 1 1 calc R U . . .
C65 C 0.2508(6) 0.3142(6) 0.3044(4) 0.0616(19) Uani 1 1 d . U . . .
H65A H 0.228239 0.356285 0.288930 0.074 Uiso 1 1 calc R U . . .
H65B H 0.276424 0.295088 0.271508 0.074 Uiso 1 1 calc R U . . .
C66 C 0.0787(7) 0.2052(6) 0.2384(4) 0.085(3) Uani 1 1 d . U . . .
H66A H 0.071838 0.249645 0.217173 0.128 Uiso 1 1 calc R U . . .
H66B H 0.012905 0.170279 0.242866 0.128 Uiso 1 1 calc R U . . .
H66C H 0.095428 0.170248 0.210157 0.128 Uiso 1 1 calc R U . . .
C67 C 0.1954(6) 0.1723(6) 0.3338(4) 0.0615(18) Uani 1 1 d . U . . .
H67A H 0.134511 0.126586 0.337608 0.074 Uiso 1 1 calc R U . . .
H67B H 0.217938 0.148090 0.301447 0.074 Uiso 1 1 calc R U . . .
C68 C 0.2799(6) 0.2133(6) 0.3998(4) 0.0587(17) Uani 1 1 d . U . . .
H68A H 0.253063 0.231888 0.432100 0.070 Uiso 1 1 calc R U . . .
H68B H 0.302714 0.171763 0.416246 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y O1 2.292(5) . ?
Y O3 2.384(5) . ?
Y O5 2.319(5) . ?
Y O7 2.343(6) . ?
Y O9 2.334(5) . ?
Y O11 2.363(5) . ?
Y O13 2.295(6) . ?
Y O15 2.339(5) . ?
F1 C8 1.352(9) . ?
F2 C26 1.436(10) . ?
F3 C42 1.305(8) . ?
F4 C59 1.382(8) . ?
O1 C1 1.253(9) . ?
O2 C1 1.263(9) . ?
O3 C12 1.251(8) . ?
O4 C5 1.508(10) . ?
O4 C6 1.391(9) . ?
O5 C18 1.272(9) . ?
O6 C18 1.240(9) . ?
O7 C29 1.238(8) . ?
O8 C23 1.625(11) . ?
O8 C24 1.350(9) . ?
O9 C35 1.281(8) . ?
O10 C35 1.272(9) . ?
O11 C45 1.265(8) . ?
O12 C39 1.442(9) . ?
O12 C40 1.364(8) . ?
O13 C52 1.292(9) . ?
O14 C52 1.199(9) . ?
O15 C62 1.279(8) . ?
O16 C56 1.456(9) . ?
O16 C57 1.354(8) . ?
N1 N2 1.416(9) . ?
N1 C3 1.342(10) . ?
N1 C11 1.392(10) . ?
N2 C4 1.422(12) . ?
N2 C5 1.431(11) . ?
N3 C7 1.401(10) . ?
N3 C13 1.509(11) . ?
N3 C17 1.381(10) . ?
N4 C14 1.491(11) . ?
N4 C15 1.563(12) . ?
N4 C16 1.557(12) . ?
N5 N6 1.449(9) . ?
N5 C20 1.360(10) . ?
N5 C21 1.387(10) . ?
N6 C22 1.356(12) . ?
N6 C23 1.469(12) . ?
N7 C25 1.331(11) . ?
N7 C30 1.453(11) . ?
N7 C34 1.471(12) . ?
N8 C31 1.448(13) . ?
N8 C32 1.598(14) . ?
N8 C33 1.615(13) . ?
N9 N10 1.451(8) . ?
N9 C37 1.344(9) . ?
N9 C46 1.397(9) . ?
N10 C38 1.429(10) . ?
N10 C39 1.395(8) . ?
N11 C41 1.384(9) . ?
N11 C47 1.517(11) . ?
N11 C51 1.446(10) . ?
N12 C48 1.431(11) . ?
N12 C49 1.485(9) . ?
N12 C50 1.385(11) . ?
N13 N14 1.434(8) . ?
N13 C54 1.353(9) . ?
N13 C63 1.387(9) . ?
N14 C55 1.391(11) . ?
N14 C56 1.501(10) . ?
N15 C58 1.369(9) . ?
N15 C64 1.531(10) . ?
N15 C68 1.451(11) . ?
N16 H16 1.0000 . ?
N16 C65 1.422(11) . ?
N16 C66 1.527(9) . ?
N16 C67 1.621(11) . ?
C1 C2 1.527(11) . ?
C2 C3 1.416(10) . ?
C2 C12 1.368(11) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.352(11) . ?
C6 C11 1.413(11) . ?
C7 C8 1.419(11) . ?
C8 C9 1.355(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(10) . ?
C10 C11 1.453(11) . ?
C10 C12 1.438(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.565(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.524(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.487(11) . ?
C19 C20 1.368(10) . ?
C19 C29 1.474(11) . ?
C20 H20 0.9500 . ?
C21 C24 1.403(11) . ?
C21 C28 1.422(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.378(12) . ?
C25 C26 1.425(11) . ?
C26 C27 1.369(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.424(11) . ?
C28 C29 1.399(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.535(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.260(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.502(10) . ?
C36 C37 1.378(10) . ?
C36 C45 1.422(10) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.373(10) . ?
C40 C46 1.387(9) . ?
C41 C42 1.524(10) . ?
C42 C43 1.368(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.407(10) . ?
C44 C45 1.458(10) . ?
C44 C46 1.422(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.434(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.553(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.562(10) . ?
C53 C54 1.372(10) . ?
C53 C62 1.423(11) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.376(10) . ?
C57 C63 1.395(10) . ?
C58 C59 1.428(10) . ?
C59 C60 1.359(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.342(10) . ?
C61 C62 1.454(10) . ?
C61 C63 1.414(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.621(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.453(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y O3 71.81(17) . . ?
O1 Y O5 141.51(17) . . ?
O1 Y O7 79.69(19) . . ?
O1 Y O9 113.98(19) . . ?
O1 Y O11 72.07(16) . . ?
O1 Y O13 78.8(2) . . ?
O1 Y O15 142.00(17) . . ?
O5 Y O3 76.97(17) . . ?
O5 Y O7 71.62(18) . . ?
O5 Y O9 79.49(17) . . ?
O5 Y O11 143.81(16) . . ?
O5 Y O15 74.57(17) . . ?
O7 Y O3 76.8(2) . . ?
O7 Y O11 142.56(18) . . ?
O9 Y O3 77.27(18) . . ?
O9 Y O7 144.67(17) . . ?
O9 Y O11 71.29(16) . . ?
O9 Y O15 77.11(18) . . ?
O11 Y O3 115.45(19) . . ?
O13 Y O3 140.84(18) . . ?
O13 Y O5 115.1(2) . . ?
O13 Y O7 72.9(2) . . ?
O13 Y O9 139.76(17) . . ?
O13 Y O11 77.77(19) . . ?
O13 Y O15 71.92(18) . . ?
O15 Y O3 144.53(17) . . ?
O15 Y O7 113.0(2) . . ?
O15 Y O11 78.41(16) . . ?
C1 O1 Y 138.7(5) . . ?
C12 O3 Y 133.1(5) . . ?
C6 O4 C5 111.2(6) . . ?
C18 O5 Y 139.2(5) . . ?
C29 O7 Y 128.5(6) . . ?
C24 O8 C23 109.9(6) . . ?
C35 O9 Y 139.9(5) . . ?
C45 O11 Y 129.0(4) . . ?
C40 O12 C39 107.5(5) . . ?
C52 O13 Y 140.4(5) . . ?
C62 O15 Y 131.3(4) . . ?
C57 O16 C56 112.4(6) . . ?
C3 N1 N2 118.6(7) . . ?
C3 N1 C11 121.0(7) . . ?
C11 N1 N2 120.2(6) . . ?
N1 N2 C4 106.2(8) . . ?
N1 N2 C5 107.6(7) . . ?
C4 N2 C5 114.9(7) . . ?
C7 N3 C13 112.7(8) . . ?
C17 N3 C7 124.2(7) . . ?
C17 N3 C13 114.2(7) . . ?
C14 N4 C15 104.8(7) . . ?
C14 N4 C16 107.6(7) . . ?
C16 N4 C15 107.6(9) . . ?
C20 N5 N6 114.7(7) . . ?
C20 N5 C21 123.0(7) . . ?
C21 N5 N6 121.8(6) . . ?
N5 N6 C23 107.0(7) . . ?
C22 N6 N5 110.6(7) . . ?
C22 N6 C23 115.6(8) . . ?
C25 N7 C30 120.9(8) . . ?
C25 N7 C34 123.5(8) . . ?
C30 N7 C34 115.2(7) . . ?
C31 N8 C32 98.4(9) . . ?
C31 N8 C33 112.5(8) . . ?
C32 N8 C33 114.6(10) . . ?
C37 N9 N10 117.8(6) . . ?
C37 N9 C46 123.1(6) . . ?
C46 N9 N10 118.9(5) . . ?
C38 N10 N9 108.5(6) . . ?
C39 N10 N9 105.3(5) . . ?
C39 N10 C38 113.9(6) . . ?
C41 N11 C47 123.7(7) . . ?
C41 N11 C51 115.7(7) . . ?
C51 N11 C47 112.5(6) . . ?
C48 N12 C49 111.8(8) . . ?
C50 N12 C48 111.9(7) . . ?
C50 N12 C49 108.3(7) . . ?
C54 N13 N14 118.1(6) . . ?
C54 N13 C63 121.7(6) . . ?
C63 N13 N14 120.2(6) . . ?
N13 N14 C56 106.3(6) . . ?
C55 N14 N13 111.9(7) . . ?
C55 N14 C56 115.4(7) . . ?
C58 N15 C64 113.7(6) . . ?
C58 N15 C68 117.2(7) . . ?
C68 N15 C64 112.2(6) . . ?
C65 N16 H16 108.8 . . ?
C65 N16 C66 108.6(7) . . ?
C65 N16 C67 113.8(6) . . ?
C66 N16 H16 108.8 . . ?
C66 N16 C67 108.0(6) . . ?
C67 N16 H16 108.8 . . ?
O1 C1 O2 123.9(8) . . ?
O1 C1 C2 116.9(8) . . ?
O2 C1 C2 119.1(7) . . ?
C3 C2 C1 111.8(7) . . ?
C12 C2 C1 125.9(7) . . ?
C12 C2 C3 122.3(8) . . ?
N1 C3 C2 121.2(8) . . ?
N1 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 H5A 109.1 . . ?
O4 C5 H5B 109.1 . . ?
N2 C5 O4 112.6(8) . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
O4 C6 C11 119.4(7) . . ?
C7 C6 O4 118.8(7) . . ?
C7 C6 C11 121.8(8) . . ?
N3 C7 C8 122.6(7) . . ?
C6 C7 N3 121.2(7) . . ?
C6 C7 C8 115.9(7) . . ?
F1 C8 C7 117.6(7) . . ?
F1 C8 C9 119.4(7) . . ?
C9 C8 C7 122.2(8) . . ?
C8 C9 H9 117.8 . . ?
C8 C9 C10 124.4(8) . . ?
C10 C9 H9 117.8 . . ?
C9 C10 C11 113.2(7) . . ?
C9 C10 C12 125.4(7) . . ?
C12 C10 C11 120.9(8) . . ?
N1 C11 C6 120.4(7) . . ?
N1 C11 C10 117.7(7) . . ?
C6 C11 C10 121.7(8) . . ?
O3 C12 C2 124.6(7) . . ?
O3 C12 C10 119.1(7) . . ?
C2 C12 C10 116.2(7) . . ?
N3 C13 H13A 110.6 . . ?
N3 C13 H13B 110.6 . . ?
N3 C13 C14 105.6(8) . . ?
H13A C13 H13B 108.7 . . ?
C14 C13 H13A 110.6 . . ?
C14 C13 H13B 110.6 . . ?
N4 C14 C13 107.6(7) . . ?
N4 C14 H14A 110.2 . . ?
N4 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 110.8 . . ?
N4 C16 H16B 110.8 . . ?
H16A C16 H16B 108.9 . . ?
C17 C16 N4 104.5(8) . . ?
C17 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
N3 C17 C16 112.5(7) . . ?
N3 C17 H17A 109.1 . . ?
N3 C17 H17B 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
O5 C18 C19 118.0(7) . . ?
O6 C18 O5 123.0(8) . . ?
O6 C18 C19 118.1(7) . . ?
C20 C19 C18 118.4(8) . . ?
C20 C19 C29 119.4(7) . . ?
C29 C19 C18 122.2(7) . . ?
N5 C20 C19 120.9(8) . . ?
N5 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
N5 C21 C24 118.2(7) . . ?
N5 C21 C28 116.8(7) . . ?
C24 C21 C28 123.1(8) . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C23 H23A 110.8 . . ?
O8 C23 H23B 110.8 . . ?
N6 C23 O8 104.9(7) . . ?
N6 C23 H23A 110.8 . . ?
N6 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
O8 C24 C21 121.2(8) . . ?
O8 C24 C25 116.1(7) . . ?
C25 C24 C21 122.3(8) . . ?
N7 C25 C24 126.3(8) . . ?
N7 C25 C26 122.3(9) . . ?
C24 C25 C26 111.3(8) . . ?
C25 C26 F2 116.4(7) . . ?
C27 C26 F2 113.1(7) . . ?
C27 C26 C25 130.1(9) . . ?
C26 C27 H27 121.8 . . ?
C26 C27 C28 116.5(8) . . ?
C28 C27 H27 121.8 . . ?
C21 C28 C27 115.6(7) . . ?
C29 C28 C21 121.2(8) . . ?
C29 C28 C27 121.9(7) . . ?
O7 C29 C19 123.1(7) . . ?
O7 C29 C28 119.6(8) . . ?
C28 C29 C19 116.7(7) . . ?
N7 C30 H30A 110.3 . . ?
N7 C30 H30B 110.3 . . ?
N7 C30 C31 106.9(9) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
N8 C31 C30 107.1(8) . . ?
N8 C31 H31A 110.3 . . ?
N8 C31 H31B 110.3 . . ?
C30 C31 H31A 110.3 . . ?
C30 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 H33A 107.2 . . ?
N8 C33 H33B 107.2 . . ?
H33A C33 H33B 106.9 . . ?
C34 C33 N8 120.3(10) . . ?
C34 C33 H33A 107.2 . . ?
C34 C33 H33B 107.2 . . ?
N7 C34 H34A 107.7 . . ?
N7 C34 H34B 107.7 . . ?
C33 C34 N7 118.4(9) . . ?
C33 C34 H34A 107.7 . . ?
C33 C34 H34B 107.7 . . ?
H34A C34 H34B 107.1 . . ?
O9 C35 C36 117.8(7) . . ?
O10 C35 O9 122.3(6) . . ?
O10 C35 C36 119.9(7) . . ?
C37 C36 C35 116.4(7) . . ?
C37 C36 C45 121.4(7) . . ?
C45 C36 C35 122.3(6) . . ?
N9 C37 C36 120.4(7) . . ?
N9 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O12 C39 H39A 108.6 . . ?
O12 C39 H39B 108.6 . . ?
N10 C39 O12 114.6(7) . . ?
N10 C39 H39A 108.6 . . ?
N10 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
O12 C40 C41 116.8(6) . . ?
O12 C40 C46 121.5(6) . . ?
C41 C40 C46 121.4(7) . . ?
N11 C41 C42 120.3(7) . . ?
C40 C41 N11 124.0(7) . . ?
C40 C41 C42 115.7(6) . . ?
F3 C42 C41 118.0(6) . . ?
F3 C42 C43 120.7(7) . . ?
C43 C42 C41 121.3(7) . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.5(7) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C45 122.4(7) . . ?
C43 C44 C46 118.0(6) . . ?
C46 C44 C45 119.5(7) . . ?
O11 C45 C36 125.4(7) . . ?
O11 C45 C44 117.5(7) . . ?
C36 C45 C44 117.0(6) . . ?
N9 C46 C44 118.2(6) . . ?
C40 C46 N9 119.0(6) . . ?
C40 C46 C44 122.8(7) . . ?
N11 C47 H47A 109.6 . . ?
N11 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 N11 110.2(7) . . ?
C48 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
N12 C48 C47 111.1(8) . . ?
N12 C48 H48A 109.4 . . ?
N12 C48 H48B 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
N12 C49 H49A 109.5 . . ?
N12 C49 H49B 109.5 . . ?
N12 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N12 C50 H50A 108.9 . . ?
N12 C50 H50B 108.9 . . ?
N12 C50 C51 113.2(7) . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
N11 C51 C50 108.8(7) . . ?
N11 C51 H51A 109.9 . . ?
N11 C51 H51B 109.9 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O13 C52 C53 113.5(7) . . ?
O14 C52 O13 129.6(7) . . ?
O14 C52 C53 116.8(7) . . ?
C54 C53 C52 113.7(7) . . ?
C54 C53 C62 121.4(7) . . ?
C62 C53 C52 124.8(7) . . ?
N13 C54 C53 121.2(7) . . ?
N13 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
N14 C55 H55A 109.5 . . ?
N14 C55 H55B 109.5 . . ?
N14 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O16 C56 N14 109.4(6) . . ?
O16 C56 H56A 109.8 . . ?
O16 C56 H56B 109.8 . . ?
N14 C56 H56A 109.8 . . ?
N14 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
O16 C57 C58 119.0(7) . . ?
O16 C57 C63 119.7(7) . . ?
C58 C57 C63 121.3(7) . . ?
N15 C58 C57 118.0(7) . . ?
N15 C58 C59 127.3(7) . . ?
C57 C58 C59 114.5(7) . . ?
F4 C59 C58 117.8(6) . . ?
C60 C59 F4 118.3(7) . . ?
C60 C59 C58 123.8(7) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 120.9(7) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C62 121.6(7) . . ?
C60 C61 C63 117.6(7) . . ?
C63 C61 C62 120.8(7) . . ?
O15 C62 C53 124.9(7) . . ?
O15 C62 C61 119.9(7) . . ?
C53 C62 C61 115.0(7) . . ?
N13 C63 C57 120.0(7) . . ?
N13 C63 C61 118.5(7) . . ?
C57 C63 C61 121.4(7) . . ?
N15 C64 H64A 110.5 . . ?
N15 C64 H64B 110.5 . . ?
N15 C64 C65 106.4(6) . . ?
H64A C64 H64B 108.6 . . ?
C65 C64 H64A 110.5 . . ?
C65 C64 H64B 110.5 . . ?
N16 C65 C64 108.1(7) . . ?
N16 C65 H65A 110.1 . . ?
N16 C65 H65B 110.1 . . ?
C64 C65 H65A 110.1 . . ?
C64 C65 H65B 110.1 . . ?
H65A C65 H65B 108.4 . . ?
N16 C66 H66A 109.5 . . ?
N16 C66 H66B 109.5 . . ?
N16 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N16 C67 H67A 110.6 . . ?
N16 C67 H67B 110.6 . . ?
H67A C67 H67B 108.7 . . ?
C68 C67 N16 105.9(6) . . ?
C68 C67 H67A 110.6 . . ?
C68 C67 H67B 110.6 . . ?
N15 C68 C67 114.3(8) . . ?
N15 C68 H68A 108.7 . . ?
N15 C68 H68B 108.7 . . ?
C67 C68 H68A 108.7 . . ?
C67 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?

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
Y O1 C1 O2 152.8(7) . . . . ?
Y O1 C1 C2 -28.9(14) . . . . ?
Y O3 C12 C2 19.9(14) . . . . ?
Y O3 C12 C10 -158.8(6) . . . . ?
Y O5 C18 O6 167.8(6) . . . . ?
Y O5 C18 C19 -1.4(14) . . . . ?
Y O7 C29 C19 44.3(12) . . . . ?
Y O7 C29 C28 -144.5(7) . . . . ?
Y O9 C35 O10 178.3(5) . . . . ?
Y O9 C35 C36 -1.5(11) . . . . ?
Y O11 C45 C36 39.4(12) . . . . ?
Y O11 C45 C44 -136.4(6) . . . . ?
Y O13 C52 O14 153.6(8) . . . . ?
Y O13 C52 C53 -26.3(12) . . . . ?
Y O15 C62 C53 26.9(13) . . . . ?
Y O15 C62 C61 -158.0(6) . . . . ?
F1 C8 C9 C10 -172.4(9) . . . . ?
F2 C26 C27 C28 172.7(8) . . . . ?
F3 C42 C43 C44 176.8(7) . . . . ?
F4 C59 C60 C61 175.6(8) . . . . ?
O1 C1 C2 C3 -179.4(8) . . . . ?
O1 C1 C2 C12 1.8(14) . . . . ?
O2 C1 C2 C3 -1.0(13) . . . . ?
O2 C1 C2 C12 -179.9(9) . . . . ?
O4 C6 C7 N3 -1.3(15) . . . . ?
O4 C6 C7 C8 171.9(9) . . . . ?
O4 C6 C11 N1 6.4(15) . . . . ?
O4 C6 C11 C10 -178.8(9) . . . . ?
O5 C18 C19 C20 158.0(9) . . . . ?
O5 C18 C19 C29 -19.6(14) . . . . ?
O6 C18 C19 C20 -11.7(14) . . . . ?
O6 C18 C19 C29 170.6(9) . . . . ?
O8 C24 C25 N7 1.2(16) . . . . ?
O8 C24 C25 C26 -177.6(9) . . . . ?
O9 C35 C36 C37 160.6(7) . . . . ?
O9 C35 C36 C45 -19.0(11) . . . . ?
O10 C35 C36 C37 -19.1(11) . . . . ?
O10 C35 C36 C45 161.2(7) . . . . ?
O12 C40 C41 N11 -1.7(12) . . . . ?
O12 C40 C41 C42 178.4(7) . . . . ?
O12 C40 C46 N9 -3.5(11) . . . . ?
O12 C40 C46 C44 179.5(7) . . . . ?
O13 C52 C53 C54 169.1(8) . . . . ?
O13 C52 C53 C62 -6.9(13) . . . . ?
O14 C52 C53 C54 -10.8(12) . . . . ?
O14 C52 C53 C62 173.3(9) . . . . ?
O16 C57 C58 N15 1.3(13) . . . . ?
O16 C57 C58 C59 176.1(8) . . . . ?
O16 C57 C63 N13 -4.8(13) . . . . ?
O16 C57 C63 C61 178.4(8) . . . . ?
N1 N2 C5 O4 60.6(9) . . . . ?
N2 N1 C3 C2 -179.8(9) . . . . ?
N2 N1 C11 C6 2.1(14) . . . . ?
N2 N1 C11 C10 -172.9(8) . . . . ?
N3 C7 C8 F1 -8.0(15) . . . . ?
N3 C7 C8 C9 -177.5(9) . . . . ?
N3 C13 C14 N4 60.5(9) . . . . ?
N4 C16 C17 N3 -60.3(10) . . . . ?
N5 N6 C23 O8 61.8(8) . . . . ?
N5 C21 C24 O8 -11.7(15) . . . . ?
N5 C21 C24 C25 176.2(9) . . . . ?
N5 C21 C28 C27 -176.2(9) . . . . ?
N5 C21 C28 C29 16.5(14) . . . . ?
N6 N5 C20 C19 176.3(8) . . . . ?
N6 N5 C21 C24 13.5(14) . . . . ?
N6 N5 C21 C28 178.2(8) . . . . ?
N7 C25 C26 F2 8.2(15) . . . . ?
N7 C25 C26 C27 179.9(11) . . . . ?
N7 C30 C31 N8 -65.3(10) . . . . ?
N8 C33 C34 N7 19.6(18) . . . . ?
N9 N10 C39 O12 63.8(7) . . . . ?
N10 N9 C37 C36 171.5(7) . . . . ?
N10 N9 C46 C40 5.8(10) . . . . ?
N10 N9 C46 C44 -177.0(7) . . . . ?
N11 C41 C42 F3 6.9(11) . . . . ?
N11 C41 C42 C43 -173.0(8) . . . . ?
N11 C47 C48 N12 57.9(9) . . . . ?
N12 C50 C51 N11 -51.5(9) . . . . ?
N13 N14 C56 O16 -60.7(8) . . . . ?
N14 N13 C54 C53 -175.1(8) . . . . ?
N14 N13 C63 C57 0.3(13) . . . . ?
N14 N13 C63 C61 177.2(7) . . . . ?
N15 C58 C59 F4 -0.9(14) . . . . ?
N15 C58 C59 C60 -177.5(9) . . . . ?
N15 C64 C65 N16 57.7(8) . . . . ?
N16 C67 C68 N15 -55.8(8) . . . . ?
C1 C2 C3 N1 173.9(8) . . . . ?
C1 C2 C12 O3 0.6(16) . . . . ?
C1 C2 C12 C10 179.4(9) . . . . ?
C3 N1 N2 C4 -85.7(10) . . . . ?
C3 N1 N2 C5 150.8(8) . . . . ?
C3 N1 C11 C6 176.1(9) . . . . ?
C3 N1 C11 C10 1.1(14) . . . . ?
C3 C2 C12 O3 -178.1(9) . . . . ?
C3 C2 C12 C10 0.6(14) . . . . ?
C4 N2 C5 O4 -57.4(9) . . . . ?
C5 O4 C6 C7 -162.0(9) . . . . ?
C5 O4 C6 C11 18.4(12) . . . . ?
C6 O4 C5 N2 -53.7(10) . . . . ?
C6 C7 C8 F1 178.9(9) . . . . ?
C6 C7 C8 C9 9.4(15) . . . . ?
C7 N3 C13 C14 153.2(7) . . . . ?
C7 N3 C17 C16 -154.6(9) . . . . ?
C7 C6 C11 N1 -173.2(10) . . . . ?
C7 C6 C11 C10 1.6(16) . . . . ?
C7 C8 C9 C10 -3.0(16) . . . . ?
C8 C9 C10 C11 -4.0(14) . . . . ?
C8 C9 C10 C12 -176.3(9) . . . . ?
C9 C10 C11 N1 179.7(9) . . . . ?
C9 C10 C11 C6 4.8(14) . . . . ?
C9 C10 C12 O3 -2.8(15) . . . . ?
C9 C10 C12 C2 178.4(9) . . . . ?
C11 N1 N2 C4 88.4(10) . . . . ?
C11 N1 N2 C5 -35.1(11) . . . . ?
C11 N1 C3 C2 6.1(14) . . . . ?
C11 C6 C7 N3 178.3(9) . . . . ?
C11 C6 C7 C8 -8.5(15) . . . . ?
C11 C10 C12 O3 -174.6(9) . . . . ?
C11 C10 C12 C2 6.6(14) . . . . ?
C12 C2 C3 N1 -7.2(15) . . . . ?
C12 C10 C11 N1 -7.6(14) . . . . ?
C12 C10 C11 C6 177.5(9) . . . . ?
C13 N3 C7 C6 -64.7(12) . . . . ?
C13 N3 C7 C8 122.5(10) . . . . ?
C13 N3 C17 C16 60.6(11) . . . . ?
C14 N4 C16 C17 63.9(9) . . . . ?
C15 N4 C14 C13 178.5(9) . . . . ?
C15 N4 C16 C17 176.3(7) . . . . ?
C16 N4 C14 C13 -67.2(10) . . . . ?
C17 N3 C7 C6 150.0(10) . . . . ?
C17 N3 C7 C8 -22.7(15) . . . . ?
C17 N3 C13 C14 -57.9(9) . . . . ?
C18 C19 C20 N5 178.7(9) . . . . ?
C18 C19 C29 O7 -2.1(15) . . . . ?
C18 C19 C29 C28 -173.5(9) . . . . ?
C20 N5 N6 C22 -87.0(10) . . . . ?
C20 N5 N6 C23 146.3(8) . . . . ?
C20 N5 C21 C24 -175.6(9) . . . . ?
C20 N5 C21 C28 -10.9(14) . . . . ?
C20 C19 C29 O7 -179.7(9) . . . . ?
C20 C19 C29 C28 8.9(14) . . . . ?
C21 N5 N6 C22 84.6(10) . . . . ?
C21 N5 N6 C23 -42.1(11) . . . . ?
C21 N5 C20 C19 4.8(15) . . . . ?
C21 C24 C25 N7 173.7(10) . . . . ?
C21 C24 C25 C26 -5.1(15) . . . . ?
C21 C28 C29 O7 172.7(9) . . . . ?
C21 C28 C29 C19 -15.5(14) . . . . ?
C22 N6 C23 O8 -61.9(9) . . . . ?
C23 O8 C24 C21 35.8(12) . . . . ?
C23 O8 C24 C25 -151.6(9) . . . . ?
C24 O8 C23 N6 -62.1(10) . . . . ?
C24 C21 C28 C27 -12.3(14) . . . . ?
C24 C21 C28 C29 -179.5(10) . . . . ?
C24 C25 C26 F2 -173.0(9) . . . . ?
C24 C25 C26 C27 -1.3(16) . . . . ?
C25 N7 C30 C31 -127.8(10) . . . . ?
C25 N7 C34 C33 149.8(12) . . . . ?
C25 C26 C27 C28 0.8(17) . . . . ?
C26 C27 C28 C21 5.8(13) . . . . ?
C26 C27 C28 C29 172.9(9) . . . . ?
C27 C28 C29 O7 6.3(15) . . . . ?
C27 C28 C29 C19 178.0(9) . . . . ?
C28 C21 C24 O8 -175.4(9) . . . . ?
C28 C21 C24 C25 12.5(16) . . . . ?
C29 C19 C20 N5 -3.6(15) . . . . ?
C30 N7 C25 C24 41.3(17) . . . . ?
C30 N7 C25 C26 -140.1(10) . . . . ?
C30 N7 C34 C33 -37.0(15) . . . . ?
C31 N8 C33 C34 -28.7(17) . . . . ?
C32 N8 C31 C30 170.4(9) . . . . ?
C32 N8 C33 C34 -140.0(13) . . . . ?
C33 N8 C31 C30 49.3(12) . . . . ?
C34 N7 C25 C24 -145.9(11) . . . . ?
C34 N7 C25 C26 32.8(16) . . . . ?
C34 N7 C30 C31 58.8(11) . . . . ?
C35 C36 C37 N9 -172.9(7) . . . . ?
C35 C36 C45 O11 -0.3(13) . . . . ?
C35 C36 C45 C44 175.5(7) . . . . ?
C37 N9 N10 C38 -86.9(8) . . . . ?
C37 N9 N10 C39 150.9(7) . . . . ?
C37 N9 C46 C40 -178.9(7) . . . . ?
C37 N9 C46 C44 -1.8(11) . . . . ?
C37 C36 C45 O11 -179.9(8) . . . . ?
C37 C36 C45 C44 -4.2(12) . . . . ?
C38 N10 C39 O12 -54.9(8) . . . . ?
C39 O12 C40 C41 -158.0(7) . . . . ?
C39 O12 C40 C46 28.6(9) . . . . ?
C40 O12 C39 N10 -62.5(7) . . . . ?
C40 C41 C42 F3 -173.2(7) . . . . ?
C40 C41 C42 C43 7.0(12) . . . . ?
C41 N11 C47 C48 157.8(7) . . . . ?
C41 N11 C51 C50 -160.6(6) . . . . ?
C41 C40 C46 N9 -176.5(7) . . . . ?
C41 C40 C46 C44 6.4(12) . . . . ?
C41 C42 C43 C44 -3.4(12) . . . . ?
C42 C43 C44 C45 177.3(8) . . . . ?
C42 C43 C44 C46 1.0(12) . . . . ?
C43 C44 C45 O11 -1.5(12) . . . . ?
C43 C44 C45 C36 -177.6(8) . . . . ?
C43 C44 C46 N9 -179.4(7) . . . . ?
C43 C44 C46 C40 -2.3(12) . . . . ?
C45 C36 C37 N9 6.8(12) . . . . ?
C45 C44 C46 N9 4.2(11) . . . . ?
C45 C44 C46 C40 -178.8(7) . . . . ?
C46 N9 N10 C38 88.6(8) . . . . ?
C46 N9 N10 C39 -33.7(9) . . . . ?
C46 N9 C37 C36 -3.7(12) . . . . ?
C46 C40 C41 N11 171.7(8) . . . . ?
C46 C40 C41 C42 -8.3(12) . . . . ?
C46 C44 C45 O11 174.8(7) . . . . ?
C46 C44 C45 C36 -1.3(12) . . . . ?
C47 N11 C41 C40 -148.2(8) . . . . ?
C47 N11 C41 C42 31.8(11) . . . . ?
C47 N11 C51 C50 49.3(8) . . . . ?
C48 N12 C50 C51 56.7(9) . . . . ?
C49 N12 C48 C47 177.6(7) . . . . ?
C49 N12 C50 C51 -179.7(7) . . . . ?
C50 N12 C48 C47 -60.8(9) . . . . ?
C51 N11 C41 C40 65.5(10) . . . . ?
C51 N11 C41 C42 -114.6(8) . . . . ?
C51 N11 C47 C48 -55.0(9) . . . . ?
C52 C53 C54 N13 173.9(8) . . . . ?
C52 C53 C62 O15 4.5(14) . . . . ?
C52 C53 C62 C61 -170.9(8) . . . . ?
C54 N13 N14 C55 83.5(9) . . . . ?
C54 N13 N14 C56 -149.7(7) . . . . ?
C54 N13 C63 C57 -178.1(8) . . . . ?
C54 N13 C63 C61 -1.2(13) . . . . ?
C54 C53 C62 O15 -171.2(8) . . . . ?
C54 C53 C62 C61 13.4(13) . . . . ?
C55 N14 C56 O16 64.0(9) . . . . ?
C56 O16 C57 C58 155.1(8) . . . . ?
C56 O16 C57 C63 -25.8(11) . . . . ?
C57 O16 C56 N14 59.7(9) . . . . ?
C57 C58 C59 F4 -175.2(8) . . . . ?
C57 C58 C59 C60 8.3(14) . . . . ?
C58 N15 C64 C65 166.3(7) . . . . ?
C58 N15 C68 C67 -163.7(7) . . . . ?
C58 C57 C63 N13 174.4(8) . . . . ?
C58 C57 C63 C61 -2.5(14) . . . . ?
C58 C59 C60 C61 -7.8(14) . . . . ?
C59 C60 C61 C62 -177.3(9) . . . . ?
C59 C60 C61 C63 1.7(14) . . . . ?
C60 C61 C62 O15 -7.8(14) . . . . ?
C60 C61 C62 C53 167.8(8) . . . . ?
C60 C61 C63 N13 -173.6(8) . . . . ?
C60 C61 C63 C57 3.3(14) . . . . ?
C62 C53 C54 N13 -10.0(14) . . . . ?
C62 C61 C63 N13 5.4(13) . . . . ?
C62 C61 C63 C57 -177.7(9) . . . . ?
C63 N13 N14 C55 -95.0(9) . . . . ?
C63 N13 N14 C56 31.8(10) . . . . ?
C63 N13 C54 C53 3.3(13) . . . . ?
C63 C57 C58 N15 -177.8(9) . . . . ?
C63 C57 C58 C59 -3.0(13) . . . . ?
C63 C61 C62 O15 173.1(8) . . . . ?
C63 C61 C62 C53 -11.2(12) . . . . ?
C64 N15 C58 C57 -149.4(8) . . . . ?
C64 N15 C58 C59 36.5(12) . . . . ?
C64 N15 C68 C67 62.0(8) . . . . ?
C65 N16 C67 C68 58.0(9) . . . . ?
C66 N16 C65 C64 -179.9(6) . . . . ?
C66 N16 C67 C68 178.7(7) . . . . ?
C67 N16 C65 C64 -59.6(8) . . . . ?
C68 N15 C58 C57 76.9(10) . . . . ?
C68 N15 C58 C59 -97.1(11) . . . . ?
C68 N15 C64 C65 -57.8(8) . . . . ?


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

data_1123-czf-xyj-gd4
_database_code_depnum_ccdc_archive 'CCDC 2296211'
loop_
_audit_author_name
_audit_author_address
'Yan-cheng Liu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6003)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C67 H73 F4 Gd N16 O16, 18(O), C'
_chemical_formula_sum            'C68 H77 F4 Gd N16 O34'
_chemical_formula_weight         1895.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_cell_length_a                   15.0847(10)
_cell_length_b                   17.9471(13)
_cell_length_c                   21.4137(13)
_cell_angle_alpha                95.903(5)
_cell_angle_beta                 107.495(6)
_cell_angle_gamma                113.144(7)
_cell_volume                     4920.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7332
_cell_measurement_temperature    119.9(6)
_cell_measurement_theta_max      28.5329
_cell_measurement_theta_min      2.8951
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1938
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60772
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.90
_diffrn_ambient_temperature      119.9(6)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00   22.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00    5.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   24.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000  150.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega -102.00  -65.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  178.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega  -88.00   -6.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -57.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega   19.00   85.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega  -45.00   74.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   19.0000  120.0000 119

#__ type_ start__ end____ width___ exp.time_
  8 omega   11.00   92.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
  9 omega   75.00  100.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  178.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega  -48.00   47.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -63.0000  -26.0000 95

#__ type_ start__ end____ width___ exp.time_
 11 omega   35.00   81.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  178.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
 12 omega   35.00  101.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  178.0000 -150.0000 66
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0361434000
_diffrn_orient_matrix_UB_12      0.0412904000
_diffrn_orient_matrix_UB_13      0.0195608000
_diffrn_orient_matrix_UB_21      0.0342491000
_diffrn_orient_matrix_UB_22      -0.0154165000
_diffrn_orient_matrix_UB_23      0.0176797000
_diffrn_orient_matrix_UB_31      0.0236190000
_diffrn_orient_matrix_UB_32      0.0054812000
_diffrn_orient_matrix_UB_33      -0.0243468000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10055
_reflns_number_total             20094
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         5.598
_refine_diff_density_min         -3.174
_refine_diff_density_rms         0.306
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.636
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         20094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2703
_refine_ls_R_factor_gt           0.1893
_refine_ls_restrained_S_all      1.636
_refine_ls_shift/su_max          1.675
_refine_ls_shift/su_mean         0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4465
_refine_ls_wR_factor_ref         0.5230
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 N1(H1), N5(H5), N9(H9), N10(H10), N13(H13)
1.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C25(H25A,H25B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C48(H48A,H48B),
  C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C66(H66A,H66B)
1.c Aromatic/amide H refined with riding coordinates:
 C10(H10A), C15(H15), C27(H27), C32(H32), C42(H42), C47(H47), C59(H59), C64(H64)
1.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C),
 C35(H35A,H35B,H35C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C65(H65A,H65B,
 H65C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd Gd 0.96066(6) 0.54496(5) 0.74252(3) 0.0618(4) Uani 1 1 d . . .
F1 F 1.1319(8) 0.9460(7) 0.9587(5) 0.089(3) Uani 1 1 d . . .
F2 F 1.2542(11) 0.4879(10) 1.0350(6) 0.108(4) Uani 1 1 d . . .
F3 F 0.4433(7) 0.4248(6) 0.5148(4) 0.070(3) Uani 1 1 d . . .
F4 F 0.9464(8) 0.2540(6) 0.4981(4) 0.070(3) Uani 1 1 d . . .
O1 O 1.4536(9) 0.9395(8) 1.0533(6) 0.079(4) Uani 1 1 d . . .
O2 O 1.2757(10) 0.5634(8) 0.8376(6) 0.086(4) Uani 1 1 d . . .
O3 O 1.1308(8) 0.5606(7) 0.7732(5) 0.064(3) Uani 1 1 d . . .
O4 O 1.0814(8) 0.6837(7) 0.8162(5) 0.061(3) Uani 1 1 d . . .
O5 O 1.1938(12) 0.6965(10) 1.1468(6) 0.094(4) Uani 1 1 d . . .
O6 O 0.7983(12) 0.6369(12) 0.8556(6) 0.114(6) Uani 1 1 d . . .
O7 O 0.8593(10) 0.5863(8) 0.7883(5) 0.076(3) Uani 1 1 d . . .
O8 O 0.9873(10) 0.5193(8) 0.8523(5) 0.075(3) Uani 1 1 d . . .
O9 O 0.4816(9) 0.2028(7) 0.4070(6) 0.072(3) Uani 1 1 d . . .
O10 O 0.8978(14) 0.2757(11) 0.6830(7) 0.127(7) Uani 1 1 d . . .
O11 O 0.9298(8) 0.4029(8) 0.7298(5) 0.068(3) Uani 1 1 d . . .
O12 O 0.7872(8) 0.4556(7) 0.6662(5) 0.059(3) Uani 1 1 d . . .
O13 O 0.7462(9) 0.3525(7) 0.3426(5) 0.061(3) Uani 1 1 d . . .
O14 O 0.8880(9) 0.6939(7) 0.5932(5) 0.063(3) Uani 1 1 d . . .
O15 O 0.9253(8) 0.6326(7) 0.6740(5) 0.062(3) Uani 1 1 d . . .
O16 O 0.9866(8) 0.5124(6) 0.6399(4) 0.051(2) Uani 1 1 d . . .
O17 O 1.3800(13) 0.4931(11) 0.8070(9) 1.297(16) Uani 1 1 d . . .
O18 O 1.1099(16) 0.3931(13) 0.8167(15) 0.202(13) Uani 1 1 d . . .
O19 O 1.112(4) 0.365(4) 0.674(3) 0.58(6) Uani 1 1 d . . .
O20 O 0.711(5) 0.098(4) 0.634(5) 0.68(9) Uani 1 1 d . . .
O21 O 0.975(4) 0.131(5) 0.569(5) 0.63(7) Uani 1 1 d . . .
O22 O 0.769(7) 0.054(7) 0.521(9) 1.4(3) Uani 1 1 d . . .
O23 O 0.531(7) 0.058(5) 0.662(4) 0.97(15) Uani 1 1 d . . .
O24 O 0.634(3) -0.089(3) 0.452(3) 0.37(3) Uani 1 1 d . . .
O25 O 1.249(2) 0.108(2) 0.8838(13) 0.209(13) Uani 1 1 d . . .
O26 O 0.942(4) 0.964(3) 0.892(3) 0.34(3) Uani 1 1 d . . .
O27 O 0.772(4) 0.909(5) 0.797(4) 0.78(10) Uani 1 1 d . . .
O28 O 1.086(4) 1.0192(19) 0.819(2) 0.31(2) Uani 1 1 d . . .
O29 O 1.0856(18) 0.9497(14) 0.6919(13) 0.164(9) Uani 1 1 d . . .
O30 O 0.935(4) 0.834(3) 0.539(3) 0.32(3) Uani 1 1 d . . .
O31 O 0.800(8) 0.801(10) 0.471(3) 1.6(3) Uani 1 1 d . . .
O32 O 0.748(9) 0.677(7) 0.424(5) 0.73(8) Uani 1 1 d . . .
O33 O 0.523(9) 0.470(5) 0.689(3) 0.71(7) Uani 1 1 d . . .
O34 O 0.532(6) 0.5723(19) 0.781(2) 0.66(8) Uani 1 1 d . . .
N1 N 1.402(2) 1.1554(16) 1.1678(10) 0.144(10) Uani 1 1 d . . .
H1 H 1.3425 1.1372 1.1780 0.173 Uiso 1 1 calc R . .
N2 N 1.3352(11) 1.0204(9) 1.0607(7) 0.071(4) Uani 1 1 d . . .
N3 N 1.4727(13) 0.8153(12) 1.0175(7) 0.089(5) Uani 1 1 d . . .
N4 N 1.3722(10) 0.7839(9) 0.9624(6) 0.068(4) Uani 1 1 d . . .
N5 N 1.480(2) 0.663(3) 1.2763(11) 0.23(2) Uani 1 1 d . . .
H5 H 1.4923 0.6242 1.2986 0.274 Uiso 1 1 calc R . .
N6 N 1.3112(14) 0.6084(14) 1.1517(8) 0.104(6) Uani 1 1 d . . .
N7 N 1.0597(14) 0.7324(12) 1.0855(7) 0.085(5) Uani 1 1 d . . .
N8 N 1.0371(14) 0.6717(13) 1.0256(7) 0.094(5) Uani 1 1 d . . .
N9 N 0.1634(12) 0.2400(10) 0.3090(6) 0.073(4) Uani 1 1 d . . .
H9 H 0.1399 0.2568 0.3408 0.087 Uiso 1 1 calc R . .
N10 N 0.3672(10) 0.2901(9) 0.4035(7) 0.064(4) Uani 1 1 d . . .
H10 H 0.3817 0.2722 0.3671 0.077 Uiso 1 1 calc R . .
N11 N 0.6159(11) 0.1658(8) 0.4663(7) 0.068(4) Uani 1 1 d . . .
N12 N 0.6587(12) 0.2428(9) 0.5174(7) 0.068(4) Uani 1 1 d . . .
N13 N 0.7457(13) 0.0803(10) 0.2672(8) 0.088(5) Uani 1 1 d . . .
H13 H 0.8100 0.0796 0.2810 0.106 Uiso 1 1 calc R . .
N14 N 0.7987(11) 0.2226(9) 0.3676(6) 0.064(4) Uani 1 1 d . . .
N15 N 0.7307(10) 0.4755(8) 0.3798(5) 0.052(3) Uani 1 1 d . . .
N16 N 0.8044(9) 0.4862(8) 0.4480(5) 0.052(3) Uani 1 1 d . . .
C1 C 1.486(3) 1.244(2) 1.2134(15) 0.21(2) Uani 1 1 d . . .
H1A H 1.5291 1.2728 1.1891 0.310 Uiso 1 1 calc R . .
H1B H 1.5294 1.2383 1.2551 0.310 Uiso 1 1 calc R . .
H1C H 1.4513 1.2768 1.2247 0.310 Uiso 1 1 calc R . .
C2 C 1.450(2) 1.0957(16) 1.1759(11) 0.120(9) Uani 1 1 d . . .
H2A H 1.5110 1.1135 1.1624 0.144 Uiso 1 1 calc R . .
H2B H 1.4711 1.0905 1.2231 0.144 Uiso 1 1 calc R . .
C3 C 1.3640(18) 1.0169(15) 1.1294(10) 0.106(8) Uani 1 1 d . . .
H3A H 1.3846 0.9712 1.1341 0.127 Uiso 1 1 calc R . .
H3B H 1.3029 1.0034 1.1426 0.127 Uiso 1 1 calc R . .
C4 C 1.2994(16) 1.0839(14) 1.0485(11) 0.090(6) Uani 1 1 d . . .
H4A H 1.2329 1.0683 1.0552 0.108 Uiso 1 1 calc R . .
H4B H 1.2883 1.0890 1.0015 0.108 Uiso 1 1 calc R . .
C5 C 1.3801(19) 1.1647(13) 1.0970(10) 0.097(7) Uani 1 1 d . . .
H5A H 1.3558 1.2083 1.0916 0.117 Uiso 1 1 calc R . .
H5B H 1.4446 1.1825 1.0874 0.117 Uiso 1 1 calc R . .
C6 C 1.2920(15) 0.9434(12) 1.0109(9) 0.077(5) Uani 1 1 d . . .
C7 C 1.3532(14) 0.9033(12) 1.0088(8) 0.074(5) Uani 1 1 d . . .
C8 C 1.5166(13) 0.9048(13) 1.0312(10) 0.088(7) Uani 1 1 d . . .
H8A H 1.5241 0.9220 0.9899 0.106 Uiso 1 1 calc R . .
H8B H 1.5869 0.9292 1.0669 0.106 Uiso 1 1 calc R . .
C9 C 1.454(2) 0.7803(16) 1.0734(10) 0.117(9) Uani 1 1 d . . .
H9A H 1.4137 0.8023 1.0904 0.176 Uiso 1 1 calc R . .
H9B H 1.5211 0.7960 1.1098 0.176 Uiso 1 1 calc R . .
H9C H 1.4161 0.7192 1.0576 0.176 Uiso 1 1 calc R . .
C10 C 1.3340(14) 0.7101(12) 0.9183(7) 0.073(5) Uani 1 1 d . . .
H10A H 1.3772 0.6826 0.9223 0.088 Uiso 1 1 calc R . .
C11 C 1.2383(13) 0.6718(11) 0.8685(7) 0.061(4) Uani 1 1 d . . .
C12 C 1.2134(12) 0.5908(10) 0.8236(7) 0.053(4) Uani 1 1 d . . .
C13 C 1.1712(12) 0.7105(11) 0.8607(6) 0.058(4) Uani 1 1 d . . .
C14 C 1.2138(14) 0.7965(12) 0.9110(8) 0.070(5) Uani 1 1 d . . .
C15 C 1.1551(12) 0.8360(11) 0.9120(7) 0.066(5) Uani 1 1 d . . .
H15 H 1.0864 0.8125 0.8792 0.079 Uiso 1 1 calc R . .
C16 C 1.1900(12) 0.9074(10) 0.9577(7) 0.059(4) Uani 1 1 d . . .
C17 C 1.3097(13) 0.8239(12) 0.9602(7) 0.069(5) Uani 1 1 d . . .
C18 C 1.598(5) 0.780(9) 1.303(4) 0.81(17) Uani 1 1 d . . .
H18A H 1.6507 0.7887 1.3465 1.212 Uiso 1 1 calc R . .
H18B H 1.5707 0.8212 1.3067 1.212 Uiso 1 1 calc R . .
H18C H 1.6285 0.7869 1.2683 1.212 Uiso 1 1 calc R . .
C19 C 1.495(2) 0.665(3) 1.2087(13) 0.174(16) Uani 1 1 d . . .
H19A H 1.5067 0.7197 1.1990 0.208 Uiso 1 1 calc R . .
H19B H 1.5558 0.6551 1.2105 0.208 Uiso 1 1 calc R . .
C20 C 1.399(3) 0.597(3) 1.1548(11) 0.152(14) Uani 1 1 d . . .
H20A H 1.4068 0.5970 1.1105 0.183 Uiso 1 1 calc R . .
H20B H 1.3892 0.5420 1.1640 0.183 Uiso 1 1 calc R . .
C21 C 1.2958(16) 0.6103(15) 1.2159(9) 0.095(7) Uani 1 1 d . . .
H21A H 1.2376 0.6243 1.2129 0.114 Uiso 1 1 calc R . .
H21B H 1.2771 0.5542 1.2249 0.114 Uiso 1 1 calc R . .
C22 C 1.389(2) 0.672(3) 1.2710(12) 0.24(3) Uani 1 1 d . . .
H22A H 1.3999 0.7282 1.2653 0.284 Uiso 1 1 calc R . .
H22B H 1.3776 0.6673 1.3140 0.284 Uiso 1 1 calc R . .
C23 C 1.2334(16) 0.5998(15) 1.0928(8) 0.083(6) Uani 1 1 d . . .
C24 C 1.1754(16) 0.6388(16) 1.0882(10) 0.089(7) Uani 1 1 d . . .
C25 C 1.094(2) 0.6985(19) 1.1441(10) 0.112(9) Uani 1 1 d . . .
H25A H 1.0404 0.6414 1.1382 0.135 Uiso 1 1 calc R . .
H25B H 1.1052 0.7347 1.1867 0.135 Uiso 1 1 calc R . .
C26 C 1.120(2) 0.8116(18) 1.0873(11) 0.117(9) Uani 1 1 d . . .
H26A H 1.1806 0.8142 1.0776 0.176 Uiso 1 1 calc R . .
H26B H 1.1434 0.8477 1.1322 0.176 Uiso 1 1 calc R . .
H26C H 1.0803 0.8307 1.0532 0.176 Uiso 1 1 calc R . .
C27 C 0.9659(16) 0.6644(14) 0.9693(8) 0.083(6) Uani 1 1 d . . .
H27 H 0.9277 0.6955 0.9702 0.099 Uiso 1 1 calc R . .
C28 C 0.9440(14) 0.6137(14) 0.9088(8) 0.077(6) Uani 1 1 d . . .
C29 C 0.8623(14) 0.6147(12) 0.8484(9) 0.071(5) Uani 1 1 d . . .
C30 C 1.0003(13) 0.5674(12) 0.9048(7) 0.071(5) Uani 1 1 d . . .
C31 C 1.0805(14) 0.5780(11) 0.9673(7) 0.062(4) Uani 1 1 d . . .
C32 C 1.1401(15) 0.5363(13) 0.9727(8) 0.074(5) Uani 1 1 d . . .
H32 H 1.1315 0.5016 0.9325 0.089 Uiso 1 1 calc R . .
C33 C 1.2095(16) 0.5413(14) 1.0306(8) 0.079(5) Uani 1 1 d . . .
C34 C 1.0993(16) 0.6298(14) 1.0292(8) 0.080(6) Uani 1 1 d . . .
C35 C 0.6737(17) 0.0076(14) 0.2084(11) 0.114(9) Uani 1 1 d . . .
H35A H 0.6047 0.0059 0.1933 0.171 Uiso 1 1 calc R . .
H35B H 0.6690 -0.0442 0.2216 0.171 Uiso 1 1 calc R . .
H35C H 0.6996 0.0128 0.1715 0.171 Uiso 1 1 calc R . .
C36 C 0.7608(16) 0.1632(13) 0.2479(8) 0.081(6) Uani 1 1 d . . .
H36A H 0.7887 0.1676 0.2114 0.097 Uiso 1 1 calc R . .
H36B H 0.6930 0.1648 0.2310 0.097 Uiso 1 1 calc R . .
C37 C 0.8355(13) 0.2360(11) 0.3093(8) 0.073(5) Uani 1 1 d . . .
H37A H 0.8384 0.2890 0.2986 0.088 Uiso 1 1 calc R . .
H37B H 0.9062 0.2397 0.3220 0.088 Uiso 1 1 calc R . .
C38 C 0.7843(15) 0.1429(12) 0.3856(8) 0.074(5) Uani 1 1 d . . .
H38A H 0.7568 0.1380 0.4224 0.089 Uiso 1 1 calc R . .
H38B H 0.8517 0.1406 0.4017 0.089 Uiso 1 1 calc R . .
C39 C 0.7098(14) 0.0731(12) 0.3245(10) 0.085(6) Uani 1 1 d . . .
H39A H 0.7012 0.0191 0.3355 0.102 Uiso 1 1 calc R . .
H39B H 0.6411 0.0734 0.3110 0.102 Uiso 1 1 calc R . .
C40 C 0.8409(12) 0.2989(11) 0.4173(7) 0.056(4) Uani 1 1 d . . .
C41 C 0.9074(12) 0.3098(11) 0.4862(7) 0.062(4) Uani 1 1 d . . .
C42 C 0.9411(11) 0.3783(9) 0.5370(6) 0.045(3) Uani 1 1 d . . .
H42 H 0.9888 0.3855 0.5806 0.054 Uiso 1 1 calc R . .
C43 C 0.9059(11) 0.4360(10) 0.5245(6) 0.053(4) Uani 1 1 d . . .
C44 C 0.9292(11) 0.5058(11) 0.5808(7) 0.056(4) Uani 1 1 d . . .
C45 C 0.8899(11) 0.5645(10) 0.5624(6) 0.051(4) Uani 1 1 d . . .
C46 C 0.9026(11) 0.6355(9) 0.6126(6) 0.044(3) Uani 1 1 d . . .
C47 C 0.8283(11) 0.5534(9) 0.4945(6) 0.048(3) Uani 1 1 d . . .
H47 H 0.8042 0.5934 0.4822 0.058 Uiso 1 1 calc R . .
C48 C 0.7554(14) 0.4328(13) 0.3337(8) 0.067(5) Uani 1 1 d . . .
H48A H 0.8275 0.4682 0.3381 0.081 Uiso 1 1 calc R . .
H48B H 0.7090 0.4255 0.2872 0.081 Uiso 1 1 calc R . .
C49 C 0.8089(11) 0.3575(9) 0.4061(6) 0.046(3) Uani 1 1 d . . .
C50 C 0.8413(11) 0.4283(10) 0.4593(6) 0.047(3) Uani 1 1 d . . .
C51 C 0.6248(11) 0.4307(11) 0.3775(8) 0.065(5) Uani 1 1 d . . .
H51A H 0.5752 0.4202 0.3320 0.097 Uiso 1 1 calc R . .
H51B H 0.6132 0.4645 0.4102 0.097 Uiso 1 1 calc R . .
H51C H 0.6151 0.3772 0.3889 0.097 Uiso 1 1 calc R . .
C52 C 0.0752(16) 0.2090(15) 0.2412(9) 0.104(8) Uani 1 1 d . . .
H52A H 0.0467 0.2495 0.2357 0.156 Uiso 1 1 calc R . .
H52B H 0.0207 0.1548 0.2388 0.156 Uiso 1 1 calc R . .
H52C H 0.1010 0.2026 0.2051 0.156 Uiso 1 1 calc R . .
C53 C 0.1956(14) 0.1773(14) 0.3312(10) 0.092(7) Uani 1 1 d . . .
H53A H 0.2220 0.1578 0.2991 0.111 Uiso 1 1 calc R . .
H53B H 0.1350 0.1285 0.3316 0.111 Uiso 1 1 calc R . .
C54 C 0.2793(14) 0.2134(13) 0.4011(10) 0.088(6) Uani 1 1 d . . .
H54A H 0.2502 0.2264 0.4341 0.106 Uiso 1 1 calc R . .
H54B H 0.3040 0.1715 0.4139 0.106 Uiso 1 1 calc R . .
C55 C 0.3332(14) 0.3515(12) 0.3813(9) 0.072(5) Uani 1 1 d . . .
H55A H 0.3938 0.4021 0.3833 0.086 Uiso 1 1 calc R . .
H55B H 0.3031 0.3680 0.4123 0.086 Uiso 1 1 calc R . .
C56 C 0.2513(15) 0.3166(14) 0.3085(7) 0.081(6) Uani 1 1 d . . .
H56A H 0.2271 0.3584 0.2948 0.097 Uiso 1 1 calc R . .
H56B H 0.2811 0.3023 0.2764 0.097 Uiso 1 1 calc R . .
C57 C 0.4586(11) 0.3118(11) 0.4569(7) 0.058(4) Uani 1 1 d . . .
C58 C 0.5022(12) 0.3862(10) 0.5128(7) 0.055(4) Uani 1 1 d . . .
C59 C 0.5976(13) 0.4119(11) 0.5646(8) 0.060(4) Uani 1 1 d . . .
H59 H 0.6263 0.4625 0.5984 0.072 Uiso 1 1 calc R . .
C60 C 0.6484(12) 0.3666(9) 0.5670(6) 0.052(4) Uani 1 1 d . . .
C61 C 0.7474(11) 0.3853(10) 0.6228(6) 0.047(3) Uani 1 1 d . . .
C62 C 0.7903(11) 0.3290(10) 0.6267(7) 0.052(4) Uani 1 1 d . . .
C63 C 0.8773(15) 0.3339(14) 0.6821(8) 0.072(5) Uani 1 1 d . . .
C64 C 0.7462(13) 0.2582(10) 0.5717(7) 0.057(4) Uani 1 1 d . . .
H64 H 0.7772 0.2212 0.5722 0.068 Uiso 1 1 calc R . .
C65 C 0.549(2) 0.0971(12) 0.4859(13) 0.121(10) Uani 1 1 d . . .
H65A H 0.5911 0.0870 0.5257 0.182 Uiso 1 1 calc R . .
H65B H 0.5130 0.0465 0.4485 0.182 Uiso 1 1 calc R . .
H65C H 0.4980 0.1112 0.4966 0.182 Uiso 1 1 calc R . .
C66 C 0.5620(14) 0.1809(11) 0.4048(7) 0.065(5) Uani 1 1 d . . .
H66A H 0.6132 0.2267 0.3937 0.078 Uiso 1 1 calc R . .
H66B H 0.5314 0.1300 0.3677 0.078 Uiso 1 1 calc R . .
C67 C 0.5157(11) 0.2707(10) 0.4592(7) 0.054(4) Uani 1 1 d . . .
C68 C 0.6072(12) 0.2916(11) 0.5140(7) 0.058(4) 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
Gd O3 2.341(11) . ?
Gd O4 2.430(10) . ?
Gd O7 2.344(12) . ?
Gd O8 2.388(10) . ?
Gd O11 2.375(13) . ?
Gd O12 2.383(11) . ?
Gd O15 2.362(12) . ?
Gd O16 2.400(9) . ?
F1 C16 1.317(18) . ?
F2 C33 1.37(2) . ?
F3 C58 1.332(18) . ?
F4 C41 1.36(2) . ?
O1 C7 1.362(19) . ?
O1 C8 1.48(2) . ?
O2 C12 1.200(19) . ?
O3 C12 1.246(17) . ?
O4 C13 1.261(17) . ?
O5 C24 1.42(3) . ?
O5 C25 1.50(3) . ?
O6 C29 1.22(2) . ?
O7 C29 1.314(18) . ?
O8 C30 1.259(19) . ?
O9 C66 1.42(2) . ?
O9 C67 1.372(17) . ?
O10 C63 1.20(2) . ?
O11 C63 1.30(2) . ?
O12 C61 1.282(17) . ?
O13 C48 1.43(2) . ?
O13 C49 1.373(16) . ?
O14 C46 1.237(17) . ?
O15 C46 1.268(16) . ?
O16 C44 1.262(17) . ?
O30 O31 1.93(13) . ?
N1 H1 0.9300 . ?
N1 C1 1.56(3) . ?
N1 C2 1.51(3) . ?
N1 C5 1.49(3) . ?
N2 C3 1.42(3) . ?
N2 C4 1.45(2) . ?
N2 C6 1.43(2) . ?
N3 N4 1.456(18) . ?
N3 C8 1.43(3) . ?
N3 C9 1.46(3) . ?
N4 C10 1.34(2) . ?
N4 C17 1.39(2) . ?
N5 H5 0.9300 . ?
N5 C18 2.02(14) . ?
N5 C19 1.53(3) . ?
N5 C22 1.42(5) . ?
N6 C20 1.40(3) . ?
N6 C21 1.46(2) . ?
N6 C23 1.39(2) . ?
N7 N8 1.45(2) . ?
N7 C25 1.49(3) . ?
N7 C26 1.34(3) . ?
N8 C27 1.31(2) . ?
N8 C34 1.41(3) . ?
N9 H9 0.9300 . ?
N9 C52 1.510(19) . ?
N9 C53 1.46(3) . ?
N9 C56 1.49(3) . ?
N10 H10 0.9300 . ?
N10 C54 1.47(2) . ?
N10 C55 1.45(2) . ?
N10 C57 1.378(18) . ?
N11 N12 1.446(18) . ?
N11 C65 1.45(3) . ?
N11 C66 1.44(2) . ?
N12 C64 1.38(2) . ?
N12 C68 1.37(2) . ?
N13 H13 0.9300 . ?
N13 C35 1.48(2) . ?
N13 C36 1.53(3) . ?
N13 C39 1.48(3) . ?
N14 C37 1.52(2) . ?
N14 C38 1.47(2) . ?
N14 C40 1.423(19) . ?
N15 N16 1.484(15) . ?
N15 C48 1.410(18) . ?
N15 C51 1.46(2) . ?
N16 C47 1.331(18) . ?
N16 C50 1.368(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.47(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.48(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.38(3) . ?
C6 C16 1.45(2) . ?
C7 C17 1.45(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9500 . ?
C10 C11 1.36(2) . ?
C11 C12 1.50(2) . ?
C11 C13 1.42(2) . ?
C13 C14 1.55(2) . ?
C14 C15 1.34(2) . ?
C14 C17 1.36(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.33(2) . ?
C18 H18A 1.4017 . ?
C18 H18B 1.3418 . ?
C18 H18C 1.3631 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.49(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.45(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.31(3) . ?
C23 C33 1.46(3) . ?
C24 C34 1.37(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.37(2) . ?
C28 C29 1.50(2) . ?
C28 C30 1.41(3) . ?
C30 C31 1.44(2) . ?
C31 C32 1.37(2) . ?
C31 C34 1.42(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.33(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.52(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.49(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.45(2) . ?
C40 C49 1.33(2) . ?
C41 C42 1.36(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.35(2) . ?
C43 C44 1.495(19) . ?
C43 C50 1.399(18) . ?
C44 C45 1.43(2) . ?
C45 C46 1.489(19) . ?
C45 C47 1.415(18) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.425(19) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.51(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.54(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.47(2) . ?
C57 C67 1.33(2) . ?
C58 C59 1.39(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.31(2) . ?
C60 C61 1.49(2) . ?
C60 C68 1.45(2) . ?
C61 C62 1.40(2) . ?
C62 C63 1.45(2) . ?
C62 C64 1.41(2) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.40(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
O3 Gd O4 70.4(4) . . ?
O3 Gd O7 139.7(3) . . ?
O3 Gd O8 80.3(4) . . ?
O3 Gd O11 79.4(4) . . ?
O3 Gd O12 142.0(3) . . ?
O3 Gd O15 114.0(4) . . ?
O3 Gd O16 72.8(3) . . ?
O7 Gd O4 75.9(4) . . ?
O7 Gd O8 71.4(4) . . ?
O7 Gd O11 117.3(4) . . ?
O7 Gd O12 76.4(4) . . ?
O7 Gd O15 78.7(4) . . ?
O7 Gd O16 144.0(3) . . ?
O8 Gd O4 77.8(4) . . ?
O8 Gd O12 110.8(4) . . ?
O8 Gd O16 142.6(4) . . ?
O11 Gd O4 141.1(4) . . ?
O11 Gd O8 73.3(4) . . ?
O11 Gd O12 70.2(4) . . ?
O11 Gd O16 76.5(3) . . ?
O12 Gd O4 146.2(4) . . ?
O12 Gd O16 78.4(3) . . ?
O15 Gd O4 77.9(3) . . ?
O15 Gd O8 145.2(4) . . ?
O15 Gd O11 138.5(3) . . ?
O15 Gd O12 78.1(4) . . ?
O15 Gd O16 71.3(3) . . ?
O16 Gd O4 115.4(4) . . ?
C7 O1 C8 111.7(12) . . ?
C12 O3 Gd 139.8(10) . . ?
C13 O4 Gd 131.1(10) . . ?
C24 O5 C25 109.9(16) . . ?
C29 O7 Gd 138.0(11) . . ?
C30 O8 Gd 126.6(12) . . ?
C67 O9 C66 112.8(11) . . ?
C63 O11 Gd 137.5(11) . . ?
C61 O12 Gd 132.0(10) . . ?
C49 O13 C48 112.2(11) . . ?
C46 O15 Gd 139.5(10) . . ?
C44 O16 Gd 126.5(9) . . ?
C1 N1 H1 111.8 . . ?
C2 N1 H1 111.7 . . ?
C2 N1 C1 108(2) . . ?
C5 N1 H1 111.7 . . ?
C5 N1 C1 105(3) . . ?
C5 N1 C2 107.9(19) . . ?
C3 N2 C4 112.8(15) . . ?
C3 N2 C6 116.9(17) . . ?
C6 N2 C4 121.4(15) . . ?
N4 N3 C9 107.4(17) . . ?
C8 N3 N4 105.8(15) . . ?
C8 N3 C9 115.3(17) . . ?
C10 N4 N3 119.6(15) . . ?
C10 N4 C17 119.2(13) . . ?
C17 N4 N3 120.7(13) . . ?
C18 N5 H5 118.5 . . ?
C19 N5 H5 117.7 . . ?
C19 N5 C18 81(3) . . ?
C22 N5 H5 117.5 . . ?
C22 N5 C18 107(4) . . ?
C22 N5 C19 109(3) . . ?
C20 N6 C21 112.2(17) . . ?
C23 N6 C20 125.2(19) . . ?
C23 N6 C21 121.0(18) . . ?
N8 N7 C25 106.0(18) . . ?
C26 N7 N8 113.6(17) . . ?
C26 N7 C25 118.3(19) . . ?
C27 N8 N7 118.0(18) . . ?
C27 N8 C34 122.9(16) . . ?
C34 N8 N7 118.8(15) . . ?
C52 N9 H9 106.6 . . ?
C53 N9 H9 106.6 . . ?
C53 N9 C52 115.0(15) . . ?
C53 N9 C56 112.7(16) . . ?
C56 N9 H9 106.6 . . ?
C56 N9 C52 108.8(16) . . ?
C54 N10 H10 101.6 . . ?
C54 N10 C55 111.2(15) . . ?
C55 N10 H10 101.7 . . ?
C57 N10 H10 101.6 . . ?
C57 N10 C54 114.2(15) . . ?
C57 N10 C55 122.6(15) . . ?
N12 N11 C65 109.7(15) . . ?
C66 N11 N12 104.9(13) . . ?
C66 N11 C65 113.4(16) . . ?
C64 N12 N11 115.7(14) . . ?
C64 N12 C68 123.4(14) . . ?
C68 N12 N11 120.6(14) . . ?
C35 N13 H13 107.7 . . ?
C35 N13 C36 111.4(17) . . ?
C36 N13 H13 107.6 . . ?
C39 N13 H13 107.6 . . ?
C39 N13 C35 110.7(18) . . ?
C39 N13 C36 111.6(14) . . ?
C38 N14 C37 115.3(14) . . ?
C40 N14 C37 111.7(13) . . ?
C40 N14 C38 122.2(13) . . ?
C48 N15 N16 105.7(11) . . ?
C48 N15 C51 114.2(13) . . ?
C51 N15 N16 108.5(11) . . ?
C47 N16 N15 115.1(12) . . ?
C47 N16 C50 125.0(11) . . ?
C50 N16 N15 119.9(10) . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 H1C 109.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 N1 102(2) . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.4 . . ?
N2 C3 C2 113(2) . . ?
N2 C3 H3A 109.0 . . ?
N2 C3 H3B 108.9 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
N2 C4 C5 108.0(16) . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
C4 C5 N1 110(2) . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N2 C6 C16 124.1(17) . . ?
C7 C6 N2 119.1(16) . . ?
C7 C6 C16 116.6(14) . . ?
O1 C7 C6 118.9(14) . . ?
O1 C7 C17 121.4(16) . . ?
C6 C7 C17 119.7(16) . . ?
O1 C8 H8A 108.9 . . ?
O1 C8 H8B 108.9 . . ?
N3 C8 O1 113.4(16) . . ?
N3 C8 H8A 108.9 . . ?
N3 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.4 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 117.6 . . ?
N4 C10 C11 124.8(17) . . ?
C11 C10 H10A 117.6 . . ?
C10 C11 C12 115.6(15) . . ?
C10 C11 C13 119.6(15) . . ?
C13 C11 C12 124.8(13) . . ?
O2 C12 O3 126.5(15) . . ?
O2 C12 C11 117.8(13) . . ?
O3 C12 C11 115.6(15) . . ?
O4 C13 C11 126.9(13) . . ?
O4 C13 C14 116.3(14) . . ?
C11 C13 C14 116.7(13) . . ?
C15 C14 C13 122.2(14) . . ?
C15 C14 C17 121.3(17) . . ?
C17 C14 C13 116.0(17) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(15) . . ?
C16 C15 H15 119.0 . . ?
F1 C16 C6 117.0(13) . . ?
F1 C16 C15 121.8(14) . . ?
C15 C16 C6 121.1(16) . . ?
N4 C17 C7 117.7(14) . . ?
C14 C17 N4 123.4(16) . . ?
C14 C17 C7 118.6(18) . . ?
N5 C18 H18A 138.6 . . ?
N5 C18 H18B 135.8 . . ?
N5 C18 H18C 136.9 . . ?
H18A C18 H18B 72.3 . . ?
H18A C18 H18C 71.3 . . ?
H18B C18 H18C 73.1 . . ?
N5 C19 H19A 110.2 . . ?
N5 C19 H19B 109.9 . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 N5 108(3) . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.0 . . ?
N6 C20 C19 111(3) . . ?
N6 C20 H20A 109.3 . . ?
N6 C20 H20B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.0 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 N6 111.0(19) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
N5 C22 C21 115(4) . . ?
N5 C22 H22A 108.5 . . ?
N5 C22 H22B 108.6 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.5 . . ?
N6 C23 C33 119(2) . . ?
C24 C23 N6 125(2) . . ?
C24 C23 C33 115.7(18) . . ?
C23 C24 O5 118.8(19) . . ?
C23 C24 C34 124(2) . . ?
C34 C24 O5 117(2) . . ?
O5 C25 H25A 110.2 . . ?
O5 C25 H25B 110.2 . . ?
N7 C25 O5 107.4(18) . . ?
N7 C25 H25A 110.2 . . ?
N7 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.4 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N8 C27 H27 118.7 . . ?
N8 C27 C28 122.7(19) . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C29 115.9(17) . . ?
C27 C28 C30 120.6(16) . . ?
C30 C28 C29 123.5(15) . . ?
O6 C29 O7 122.1(18) . . ?
O6 C29 C28 120.5(15) . . ?
O7 C29 C28 117.3(15) . . ?
O8 C30 C28 126.1(16) . . ?
O8 C30 C31 117.9(18) . . ?
C28 C30 C31 115.9(14) . . ?
C32 C31 C30 123.4(15) . . ?
C32 C31 C34 114.8(16) . . ?
C34 C31 C30 121.8(17) . . ?
C31 C32 H32 118.1 . . ?
C33 C32 C31 124.0(17) . . ?
C33 C32 H32 117.9 . . ?
F2 C33 C23 118.0(17) . . ?
C32 C33 F2 121.4(17) . . ?
C32 C33 C23 120(2) . . ?
N8 C34 C31 116.1(16) . . ?
C24 C34 N8 122.8(19) . . ?
C24 C34 C31 121(2) . . ?
N13 C35 H35A 109.6 . . ?
N13 C35 H35B 109.4 . . ?
N13 C35 H35C 109.4 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N13 C36 H36A 109.7 . . ?
N13 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 N13 109.8(15) . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
N14 C37 H37A 109.9 . . ?
N14 C37 H37B 109.8 . . ?
C36 C37 N14 109.1(14) . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
N14 C38 H38A 110.0 . . ?
N14 C38 H38B 110.0 . . ?
N14 C38 C39 108.5(15) . . ?
H38A C38 H38B 108.4 . . ?
C39 C38 H38A 110.0 . . ?
C39 C38 H38B 110.0 . . ?
N13 C39 C38 111.7(16) . . ?
N13 C39 H39A 109.2 . . ?
N13 C39 H39B 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
N14 C40 C41 120.6(16) . . ?
C49 C40 N14 121.6(14) . . ?
C49 C40 C41 117.0(14) . . ?
F4 C41 C40 118.2(13) . . ?
F4 C41 C42 118.9(13) . . ?
C42 C41 C40 122.6(16) . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 119.1(14) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C44 120.8(13) . . ?
C42 C43 C50 120.5(13) . . ?
C50 C43 C44 118.6(15) . . ?
O16 C44 C43 118.7(15) . . ?
O16 C44 C45 124.4(13) . . ?
C45 C44 C43 116.7(13) . . ?
C44 C45 C46 123.4(12) . . ?
C47 C45 C44 120.6(13) . . ?
C47 C45 C46 115.8(14) . . ?
O14 C46 O15 122.1(13) . . ?
O14 C46 C45 119.7(12) . . ?
O15 C46 C45 118.2(14) . . ?
N16 C47 C45 119.2(14) . . ?
N16 C47 H47 120.4 . . ?
C45 C47 H47 120.3 . . ?
O13 C48 H48A 108.6 . . ?
O13 C48 H48B 108.6 . . ?
N15 C48 O13 114.6(14) . . ?
N15 C48 H48A 108.7 . . ?
N15 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
O13 C49 C50 118.1(13) . . ?
C40 C49 O13 121.0(12) . . ?
C40 C49 C50 120.9(13) . . ?
N16 C50 C43 119.7(13) . . ?
N16 C50 C49 120.4(11) . . ?
C43 C50 C49 119.8(14) . . ?
N15 C51 H51A 109.5 . . ?
N15 C51 H51B 109.5 . . ?
N15 C51 H51C 109.4 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N9 C52 H52A 109.4 . . ?
N9 C52 H52B 109.5 . . ?
N9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N9 C53 H53A 109.7 . . ?
N9 C53 H53B 109.5 . . ?
N9 C53 C54 110.5(17) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.4 . . ?
N10 C54 C53 110.9(18) . . ?
N10 C54 H54A 109.4 . . ?
N10 C54 H54B 109.5 . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
N10 C55 H55A 109.3 . . ?
N10 C55 H55B 109.4 . . ?
N10 C55 C56 111.5(15) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.4 . . ?
N9 C56 C55 106.4(15) . . ?
N9 C56 H56A 110.3 . . ?
N9 C56 H56B 110.5 . . ?
C55 C56 H56A 110.4 . . ?
C55 C56 H56B 110.6 . . ?
H56A C56 H56B 108.6 . . ?
N10 C57 C58 121.1(15) . . ?
C67 C57 N10 122.8(14) . . ?
C67 C57 C58 116.0(13) . . ?
F3 C58 C57 117.4(13) . . ?
F3 C58 C59 120.8(13) . . ?
C59 C58 C57 121.7(14) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.2(15) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C61 124.5(14) . . ?
C59 C60 C68 120.0(15) . . ?
C68 C60 C61 115.5(15) . . ?
O12 C61 C60 114.5(13) . . ?
O12 C61 C62 124.1(13) . . ?
C62 C61 C60 121.4(13) . . ?
C61 C62 C63 127.1(15) . . ?
C61 C62 C64 118.8(14) . . ?
C64 C62 C63 114.2(15) . . ?
O10 C63 O11 122.9(17) . . ?
O10 C63 C62 120.2(18) . . ?
O11 C63 C62 116.9(17) . . ?
N12 C64 C62 120.3(15) . . ?
N12 C64 H64 119.8 . . ?
C62 C64 H64 119.9 . . ?
N11 C65 H65A 109.4 . . ?
N11 C65 H65B 109.5 . . ?
N11 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O9 C66 N11 115.1(14) . . ?
O9 C66 H66A 108.5 . . ?
O9 C66 H66B 108.5 . . ?
N11 C66 H66A 108.5 . . ?
N11 C66 H66B 108.4 . . ?
H66A C66 H66B 107.5 . . ?
O9 C67 C68 118.2(15) . . ?
C57 C67 O9 119.0(13) . . ?
C57 C67 C68 122.8(14) . . ?
N12 C68 C60 120.1(14) . . ?
N12 C68 C67 121.0(15) . . ?
C67 C68 C60 118.9(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd O3 C12 O2 145.1(15) . . . . ?
Gd O3 C12 C11 -38(2) . . . . ?
Gd O4 C13 C11 18(2) . . . . ?
Gd O4 C13 C14 -164.2(11) . . . . ?
Gd O7 C29 O6 174.6(15) . . . . ?
Gd O7 C29 C28 -9(3) . . . . ?
Gd O8 C30 C28 43(2) . . . . ?
Gd O8 C30 C31 -136.4(13) . . . . ?
Gd O11 C63 O10 157.6(17) . . . . ?
Gd O11 C63 C62 -23(3) . . . . ?
Gd O12 C61 C60 -156.4(9) . . . . ?
Gd O12 C61 C62 25(2) . . . . ?
Gd O15 C46 O14 179.6(10) . . . . ?
Gd O15 C46 C45 2(2) . . . . ?
Gd O16 C44 C43 -138.2(10) . . . . ?
Gd O16 C44 C45 46.5(19) . . . . ?
F3 C58 C59 C60 170.5(14) . . . . ?
F4 C41 C42 C43 177.1(14) . . . . ?
O1 C7 C17 N4 3(3) . . . . ?
O1 C7 C17 C14 -171.0(17) . . . . ?
O3 Gd O4 C13 -25.8(12) . . . . ?
O3 Gd O7 C29 -19(2) . . . . ?
O3 Gd O8 C30 107.6(14) . . . . ?
O3 Gd O11 C63 -121.9(17) . . . . ?
O3 Gd O12 C61 5.1(15) . . . . ?
O3 Gd O15 C46 80.5(14) . . . . ?
O3 Gd O16 C44 -166.1(13) . . . . ?
O4 Gd O3 C12 40.7(17) . . . . ?
O4 Gd O7 C29 -52.7(17) . . . . ?
O4 Gd O8 C30 35.7(13) . . . . ?
O4 Gd O11 C63 -161.2(15) . . . . ?
O4 Gd O12 C61 164.6(11) . . . . ?
O4 Gd O15 C46 142.4(14) . . . . ?
O4 Gd O16 C44 -108.5(12) . . . . ?
O4 C13 C14 C15 7(3) . . . . ?
O4 C13 C14 C17 178.1(15) . . . . ?
O5 C24 C34 N8 -3(3) . . . . ?
O5 C24 C34 C31 175.7(16) . . . . ?
O7 Gd O3 C12 6(2) . . . . ?
O7 Gd O4 C13 131.8(13) . . . . ?
O7 Gd O8 C30 -43.3(13) . . . . ?
O7 Gd O11 C63 97.1(16) . . . . ?
O7 Gd O12 C61 -159.9(12) . . . . ?
O7 Gd O15 C46 -139.8(15) . . . . ?
O7 Gd O16 C44 -7.3(15) . . . . ?
O8 Gd O3 C12 -39.7(17) . . . . ?
O8 Gd O4 C13 58.2(13) . . . . ?
O8 Gd O7 C29 28.9(17) . . . . ?
O8 Gd O11 C63 155.1(17) . . . . ?
O8 Gd O12 C61 -96.2(12) . . . . ?
O8 Gd O15 C46 -170.9(13) . . . . ?
O8 Gd O16 C44 147.9(12) . . . . ?
O8 C30 C31 C32 -2(3) . . . . ?
O8 C30 C31 C34 -178.9(16) . . . . ?
O9 C67 C68 N12 -4(2) . . . . ?
O9 C67 C68 C60 175.4(13) . . . . ?
O11 Gd O3 C12 -114.3(17) . . . . ?
O11 Gd O4 C13 15.6(16) . . . . ?
O11 Gd O7 C29 87.9(18) . . . . ?
O11 Gd O8 C30 -170.6(14) . . . . ?
O11 Gd O12 C61 -33.8(11) . . . . ?
O11 Gd O15 C46 -21.0(16) . . . . ?
O11 Gd O16 C44 111.0(12) . . . . ?
O12 Gd O3 C12 -151.2(15) . . . . ?
O12 Gd O4 C13 167.4(11) . . . . ?
O12 Gd O7 C29 146.7(18) . . . . ?
O12 Gd O8 C30 -110.2(13) . . . . ?
O12 Gd O11 C63 35.0(16) . . . . ?
O12 Gd O15 C46 -61.5(14) . . . . ?
O12 Gd O16 C44 38.8(12) . . . . ?
O12 C61 C62 C63 8(2) . . . . ?
O12 C61 C62 C64 -172.5(13) . . . . ?
O13 C49 C50 N16 5(2) . . . . ?
O13 C49 C50 C43 -179.5(13) . . . . ?
O15 Gd O3 C12 107.0(17) . . . . ?
O15 Gd O4 C13 -146.9(13) . . . . ?
O15 Gd O7 C29 -132.9(18) . . . . ?
O15 Gd O8 C30 -10.9(17) . . . . ?
O15 Gd O11 C63 -7.5(19) . . . . ?
O15 Gd O12 C61 119.0(12) . . . . ?
O15 Gd O16 C44 -42.4(12) . . . . ?
O16 Gd O3 C12 166.7(18) . . . . ?
O16 Gd O4 C13 -84.7(13) . . . . ?
O16 Gd O7 C29 -166.7(15) . . . . ?
O16 Gd O8 C30 151.7(12) . . . . ?
O16 Gd O11 C63 -47.3(16) . . . . ?
O16 Gd O12 C61 46.0(12) . . . . ?
O16 Gd O15 C46 20.1(14) . . . . ?
O16 C44 C45 C46 -7(2) . . . . ?
O16 C44 C45 C47 178.2(13) . . . . ?
N1 C2 C3 N2 64(3) . . . . ?
N2 C4 C5 N1 -56(3) . . . . ?
N2 C6 C7 O1 -2(3) . . . . ?
N2 C6 C7 C17 177.8(17) . . . . ?
N2 C6 C16 F1 -5(3) . . . . ?
N2 C6 C16 C15 178.8(18) . . . . ?
N3 N4 C10 C11 174.6(18) . . . . ?
N3 N4 C17 C7 8(3) . . . . ?
N3 N4 C17 C14 -178.3(18) . . . . ?
N4 N3 C8 O1 61(2) . . . . ?
N4 C10 C11 C12 178.0(17) . . . . ?
N4 C10 C11 C13 0(3) . . . . ?
N5 C19 C20 N6 59(4) . . . . ?
N6 C21 C22 N5 -53(4) . . . . ?
N6 C23 C24 O5 2(3) . . . . ?
N6 C23 C24 C34 179.5(19) . . . . ?
N6 C23 C33 F2 10(3) . . . . ?
N6 C23 C33 C32 -175.4(19) . . . . ?
N7 N8 C27 C28 175(2) . . . . ?
N7 N8 C34 C24 5(3) . . . . ?
N7 N8 C34 C31 -173.5(17) . . . . ?
N8 N7 C25 O5 65(2) . . . . ?
N8 C27 C28 C29 -178(2) . . . . ?
N8 C27 C28 C30 -1(3) . . . . ?
N9 C53 C54 N10 -55(2) . . . . ?
N10 C55 C56 N9 58.1(19) . . . . ?
N10 C57 C58 F3 9(2) . . . . ?
N10 C57 C58 C59 -175.6(15) . . . . ?
N10 C57 C67 O9 -1(2) . . . . ?
N10 C57 C67 C68 -178.6(15) . . . . ?
N11 N12 C64 C62 -175.8(14) . . . . ?
N11 N12 C68 C60 177.2(13) . . . . ?
N11 N12 C68 C67 -4(2) . . . . ?
N12 N11 C66 O9 -58.7(17) . . . . ?
N13 C36 C37 N14 -52(2) . . . . ?
N14 C38 C39 N13 57(2) . . . . ?
N14 C40 C41 F4 14(2) . . . . ?
N14 C40 C41 C42 -173.4(14) . . . . ?
N14 C40 C49 O13 -10(2) . . . . ?
N14 C40 C49 C50 171.4(14) . . . . ?
N15 N16 C47 C45 173.9(12) . . . . ?
N15 N16 C50 C43 -176.3(12) . . . . ?
N15 N16 C50 C49 0(2) . . . . ?
N16 N15 C48 O13 59.7(16) . . . . ?
C1 N1 C2 C3 -179(3) . . . . ?
C1 N1 C5 C4 -179(2) . . . . ?
C2 N1 C5 C4 66(3) . . . . ?
C3 N2 C4 C5 53(3) . . . . ?
C3 N2 C6 C7 -64(2) . . . . ?
C3 N2 C6 C16 121(2) . . . . ?
C4 N2 C3 C2 -61(3) . . . . ?
C4 N2 C6 C7 151(2) . . . . ?
C4 N2 C6 C16 -23(3) . . . . ?
C5 N1 C2 C3 -65(3) . . . . ?
C6 N2 C3 C2 151(2) . . . . ?
C6 N2 C4 C5 -161.0(18) . . . . ?
C6 C7 C17 N4 -176.6(17) . . . . ?
C6 C7 C17 C14 10(3) . . . . ?
C7 O1 C8 N3 -54(2) . . . . ?
C7 C6 C16 F1 -178.9(17) . . . . ?
C7 C6 C16 C15 4(3) . . . . ?
C8 O1 C7 C6 -161.9(19) . . . . ?
C8 O1 C7 C17 19(3) . . . . ?
C8 N3 N4 C10 149.6(17) . . . . ?
C8 N3 N4 C17 -39(2) . . . . ?
C9 N3 N4 C10 -87(2) . . . . ?
C9 N3 N4 C17 85(2) . . . . ?
C9 N3 C8 O1 -57(2) . . . . ?
C10 N4 C17 C7 179.7(17) . . . . ?
C10 N4 C17 C14 -7(3) . . . . ?
C10 C11 C12 O2 5(2) . . . . ?
C10 C11 C12 O3 -171.9(15) . . . . ?
C10 C11 C13 O4 178.4(17) . . . . ?
C10 C11 C13 C14 0(2) . . . . ?
C11 C13 C14 C15 -174.9(16) . . . . ?
C11 C13 C14 C17 -4(2) . . . . ?
C12 C11 C13 O4 1(3) . . . . ?
C12 C11 C13 C14 -177.5(15) . . . . ?
C13 C11 C12 O2 -177.0(16) . . . . ?
C13 C11 C12 O3 6(2) . . . . ?
C13 C14 C15 C16 176.2(17) . . . . ?
C13 C14 C17 N4 7(3) . . . . ?
C13 C14 C17 C7 -179.7(16) . . . . ?
C14 C15 C16 F1 -179.7(17) . . . . ?
C14 C15 C16 C6 -3(3) . . . . ?
C15 C14 C17 N4 178.3(17) . . . . ?
C15 C14 C17 C7 -8(3) . . . . ?
C16 C6 C7 O1 173.1(17) . . . . ?
C16 C6 C7 C17 -7(3) . . . . ?
C17 N4 C10 C11 3(3) . . . . ?
C17 C14 C15 C16 5(3) . . . . ?
C18 N5 C19 C20 -161(4) . . . . ?
C18 N5 C22 C21 142(4) . . . . ?
C19 N5 C22 C21 55(5) . . . . ?
C20 N6 C21 C22 53(4) . . . . ?
C20 N6 C23 C24 -153(3) . . . . ?
C20 N6 C23 C33 30(4) . . . . ?
C21 N6 C20 C19 -58(3) . . . . ?
C21 N6 C23 C24 43(3) . . . . ?
C21 N6 C23 C33 -135(2) . . . . ?
C22 N5 C19 C20 -56(5) . . . . ?
C23 N6 C20 C19 136(3) . . . . ?
C23 N6 C21 C22 -140(3) . . . . ?
C23 C24 C34 N8 179(2) . . . . ?
C23 C24 C34 C31 -2(3) . . . . ?
C24 O5 C25 N7 -65(2) . . . . ?
C24 C23 C33 F2 -168.4(18) . . . . ?
C24 C23 C33 C32 7(3) . . . . ?
C25 O5 C24 C23 -150(2) . . . . ?
C25 O5 C24 C34 33(2) . . . . ?
C25 N7 N8 C27 150(2) . . . . ?
C25 N7 N8 C34 -36(2) . . . . ?
C26 N7 N8 C27 -78(3) . . . . ?
C26 N7 N8 C34 95(2) . . . . ?
C26 N7 C25 O5 -64(3) . . . . ?
C27 N8 C34 C24 179(2) . . . . ?
C27 N8 C34 C31 0(3) . . . . ?
C27 C28 C29 O6 -22(3) . . . . ?
C27 C28 C29 O7 161.7(18) . . . . ?
C27 C28 C30 O8 -179.7(19) . . . . ?
C27 C28 C30 C31 0(3) . . . . ?
C28 C30 C31 C32 178.2(17) . . . . ?
C28 C30 C31 C34 2(2) . . . . ?
C29 C28 C30 O8 -3(3) . . . . ?
C29 C28 C30 C31 176.1(17) . . . . ?
C30 C28 C29 O6 161(2) . . . . ?
C30 C28 C29 O7 -15(3) . . . . ?
C30 C31 C32 C33 -175.4(19) . . . . ?
C30 C31 C34 N8 -2(3) . . . . ?
C30 C31 C34 C24 179.6(17) . . . . ?
C31 C32 C33 F2 168.8(18) . . . . ?
C31 C32 C33 C23 -6(3) . . . . ?
C32 C31 C34 N8 -178.3(17) . . . . ?
C32 C31 C34 C24 3(3) . . . . ?
C33 C23 C24 O5 179.6(16) . . . . ?
C33 C23 C24 C34 -3(3) . . . . ?
C34 N8 C27 C28 2(4) . . . . ?
C34 C31 C32 C33 1(3) . . . . ?
C35 N13 C36 C37 -179.6(17) . . . . ?
C35 N13 C39 C38 176.6(18) . . . . ?
C36 N13 C39 C38 -59(2) . . . . ?
C37 N14 C38 C39 -57(2) . . . . ?
C37 N14 C40 C41 -118.4(17) . . . . ?
C37 N14 C40 C49 72(2) . . . . ?
C38 N14 C37 C36 56(2) . . . . ?
C38 N14 C40 C41 24(2) . . . . ?
C38 N14 C40 C49 -145.5(17) . . . . ?
C39 N13 C36 C37 56(2) . . . . ?
C40 N14 C37 C36 -159.2(16) . . . . ?
C40 N14 C38 C39 162.1(15) . . . . ?
C40 C41 C42 C43 5(2) . . . . ?
C40 C49 C50 N16 -177.1(14) . . . . ?
C40 C49 C50 C43 -1(2) . . . . ?
C41 C40 C49 O13 179.8(13) . . . . ?
C41 C40 C49 C50 2(2) . . . . ?
C41 C42 C43 C44 171.5(13) . . . . ?
C41 C42 C43 C50 -4(2) . . . . ?
C42 C43 C44 O16 3(2) . . . . ?
C42 C43 C44 C45 179.1(14) . . . . ?
C42 C43 C50 N16 178.4(14) . . . . ?
C42 C43 C50 C49 3(2) . . . . ?
C43 C44 C45 C46 177.5(13) . . . . ?
C43 C44 C45 C47 3(2) . . . . ?
C44 C43 C50 N16 3(2) . . . . ?
C44 C43 C50 C49 -173.4(13) . . . . ?
C44 C45 C46 O14 163.9(14) . . . . ?
C44 C45 C46 O15 -18(2) . . . . ?
C44 C45 C47 N16 2(2) . . . . ?
C46 C45 C47 N16 -173.0(13) . . . . ?
C47 N16 C50 C43 3(2) . . . . ?
C47 N16 C50 C49 178.6(14) . . . . ?
C47 C45 C46 O14 -21(2) . . . . ?
C47 C45 C46 O15 156.8(13) . . . . ?
C48 O13 C49 C40 -155.5(15) . . . . ?
C48 O13 C49 C50 22.8(18) . . . . ?
C48 N15 N16 C47 150.9(14) . . . . ?
C48 N15 N16 C50 -30.0(18) . . . . ?
C49 O13 C48 N15 -58.8(17) . . . . ?
C49 C40 C41 F4 -175.8(14) . . . . ?
C49 C40 C41 C42 -3(2) . . . . ?
C50 N16 C47 C45 -5(2) . . . . ?
C50 C43 C44 O16 179.3(13) . . . . ?
C50 C43 C44 C45 -5(2) . . . . ?
C51 N15 N16 C47 -86.2(15) . . . . ?
C51 N15 N16 C50 92.9(15) . . . . ?
C51 N15 C48 O13 -59.5(17) . . . . ?
C52 N9 C53 C54 -176.6(18) . . . . ?
C52 N9 C56 C55 173.1(14) . . . . ?
C53 N9 C56 C55 -58.1(18) . . . . ?
C54 N10 C55 C56 -59(2) . . . . ?
C54 N10 C57 C58 -110.8(18) . . . . ?
C54 N10 C57 C67 74(2) . . . . ?
C55 N10 C54 C53 56(2) . . . . ?
C55 N10 C57 C58 29(2) . . . . ?
C55 N10 C57 C67 -147.0(17) . . . . ?
C56 N9 C53 C54 58(2) . . . . ?
C57 N10 C54 C53 -160.2(16) . . . . ?
C57 N10 C55 C56 160.8(15) . . . . ?
C57 C58 C59 C60 -4(2) . . . . ?
C57 C67 C68 N12 173.7(15) . . . . ?
C57 C67 C68 C60 -7(2) . . . . ?
C58 C57 C67 O9 -177.1(13) . . . . ?
C58 C57 C67 C68 6(2) . . . . ?
C58 C59 C60 C61 -175.5(13) . . . . ?
C58 C59 C60 C68 3(2) . . . . ?
C59 C60 C61 O12 -7(2) . . . . ?
C59 C60 C61 C62 171.7(14) . . . . ?
C59 C60 C68 N12 -178.2(14) . . . . ?
C59 C60 C68 C67 3(2) . . . . ?
C60 C61 C62 C63 -171.2(15) . . . . ?
C60 C61 C62 C64 9(2) . . . . ?
C61 C60 C68 N12 0.3(19) . . . . ?
C61 C60 C68 C67 -178.7(12) . . . . ?
C61 C62 C63 O10 170.0(19) . . . . ?
C61 C62 C63 O11 -9(3) . . . . ?
C61 C62 C64 N12 -4(2) . . . . ?
C63 C62 C64 N12 175.8(15) . . . . ?
C64 N12 C68 C60 4(2) . . . . ?
C64 N12 C68 C67 -176.7(14) . . . . ?
C64 C62 C63 O10 -10(3) . . . . ?
C64 C62 C63 O11 170.8(14) . . . . ?
C65 N11 N12 C64 84(2) . . . . ?
C65 N11 N12 C68 -90(2) . . . . ?
C65 N11 C66 O9 61(2) . . . . ?
C66 O9 C67 C57 161.8(15) . . . . ?
C66 O9 C67 C68 -21(2) . . . . ?
C66 N11 N12 C64 -153.8(14) . . . . ?
C66 N11 N12 C68 32.7(19) . . . . ?
C67 O9 C66 N11 55.3(19) . . . . ?
C67 C57 C58 F3 -174.8(13) . . . . ?
C67 C57 C58 C59 0(2) . . . . ?
C68 N12 C64 C62 -2(2) . . . . ?
C68 C60 C61 O12 174.2(12) . . . . ?
C68 C60 C61 C62 -6.7(19) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
