# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1400471'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-07-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C72 H66 N10 O6 Yb, C H4 O, 0.5(H2 O), N O3'
_chemical_formula_sum            'C73 H71 N11 O10.50 Yb'
_chemical_formula_weight         1443.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   24.539(6)
_cell_length_b                   20.456(5)
_cell_length_c                   15.357(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.384(7)
_cell_angle_gamma                90.00
_cell_volume                     7645(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6343
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.816
_cell_measurement_theta_min      2.237
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5619
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1423 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.7539.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            43835
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.67
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9228
_reflns_number_total             14358
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.414
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         14358
_refine_ls_number_restraints     1893
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0802
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1447P)²+11.3627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2529
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups, All
  O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C51-O7
 1.35 with sigma of 0.01
 N11-O11A = N11-O12A = N11-O13A = N11-O12 = N11-O11 = N11-O13
 1.34 with sigma of 0.01
 O11A-O12A = O12A-O13A = O13A-O11A
 2.22 with sigma of 0.02
3. Rigid bond restraints
 O13, O12, O11, O13A, O12A, O11A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O13 \\sim O12 \\sim O11 \\sim O13A \\sim O12A \\sim O11A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43
\\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C88
\\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59
\\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67
\\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C35 \\sim C36 \\sim
C51: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(O13A)=Sof(O12A)=Sof(O11A)=1-FVAR(1)
 Sof(O13)=Sof(O12)=Sof(O11)=FVAR(1)
 Fixed Sof: O8(0.5) H8B(0.5) H8C(0.5)
6.a Riding coordinates:
 O7(H7B), O8(H8B,H8C)
6.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C69(H69A,H69B), C71(H71A,H71B), C35(H35A,H35B)
6.c Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C36(H36A,
 H36B,H36C)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C24(H24), C27(H27), C31(H31), C39(H39), C40(H40),
  C41(H41), C43(H43), C44(H44), C46(H46), C49(H49), C50(H50), C88(H88),
 C52(H52), C56(H56), C59(H59), C62(H62), C65(H65), N1(H1), N2(H2), N3(H3A),
 N6(H6), N7(H7A), N8(H8A)
6.e Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C)
;
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Yb1 Yb 0.289330(15) 0.555640(17) 0.36569(2) 0.04067(16) Uani 1 d . . . .
C1 C 0.3933(4) 0.5239(4) 0.2633(7) 0.0512(15) Uani 1 d . . . U
C2 C 0.3512(4) 0.5497(4) 0.1992(7) 0.0518(16) Uani 1 d . . . U
C3 C 0.3631(5) 0.5539(4) 0.1145(7) 0.0595(19) Uani 1 d . . . U
H3 H 0.3366 0.5687 0.0701 0.071 Uiso 1 calc . . R .
C4 C 0.4172(4) 0.5354(5) 0.0946(8) 0.0621(17) Uani 1 d . . . U
H4 H 0.4245 0.5386 0.0368 0.074 Uiso 1 calc . . R .
C5 C 0.4570(4) 0.5140(5) 0.1552(7) 0.0625(16) Uani 1 d . . . U
H5 H 0.4916 0.5044 0.1402 0.075 Uiso 1 calc . . R .
C6 C 0.4457(4) 0.5060(4) 0.2421(7) 0.0553(15) Uani 1 d . . . U
C7 C 0.4828(4) 0.4801(4) 0.3130(7) 0.0573(15) Uani 1 d . . . U
H7 H 0.5180 0.4681 0.3030 0.069 Uiso 1 calc . . R .
C8 C 0.4684(4) 0.4724(4) 0.3932(7) 0.0554(16) Uani 1 d . . . U
H8 H 0.4926 0.4542 0.4382 0.066 Uiso 1 calc . . R .
C9 C 0.4148(4) 0.4930(4) 0.4087(6) 0.0498(15) Uani 1 d . . . U
C10 C 0.3942(4) 0.4880(4) 0.4950(7) 0.0518(15) Uani 1 d . . . U
H10 H 0.4155 0.4721 0.5450 0.062 Uiso 1 calc . . R .
C11 C 0.2690(4) 0.5256(5) 0.5640(6) 0.0517(15) Uani 1 d . . . U
C12 C 0.2393(4) 0.5213(4) 0.6431(6) 0.0514(14) Uani 1 d . . . U
C13 C 0.2573(4) 0.4809(5) 0.7128(7) 0.0615(17) Uani 1 d . . . U
H13 H 0.2896 0.4571 0.7129 0.074 Uiso 1 calc . . R .
C14 C 0.2266(5) 0.4759(5) 0.7838(7) 0.0639(18) Uani 1 d . . . U
H14 H 0.2384 0.4477 0.8299 0.077 Uiso 1 calc . . R .
C15 C 0.1814(4) 0.5102(5) 0.7864(7) 0.0605(18) Uani 1 d . . . U
H15 H 0.1621 0.5071 0.8345 0.073 Uiso 1 calc . . R .
C16 C 0.1632(4) 0.5502(4) 0.7180(6) 0.0549(15) Uani 1 d . . . U
H16 H 0.1310 0.5737 0.7200 0.066 Uiso 1 calc . . R .
C17 C 0.1914(4) 0.5571(4) 0.6445(6) 0.0515(14) Uani 1 d . . . U
C18 C 0.1672(4) 0.6038(4) 0.5760(6) 0.0496(13) Uani 1 d . . . U
C19 C 0.1214(4) 0.5857(5) 0.5151(6) 0.0522(14) Uani 1 d . . . U
C20 C 0.1033(4) 0.5203(5) 0.5033(7) 0.0581(15) Uani 1 d . . . U
H20 H 0.1199 0.4877 0.5398 0.070 Uiso 1 calc . . R .
C21 C 0.0608(4) 0.5039(5) 0.4375(7) 0.0654(18) Uani 1 d . . . U
C22 C 0.0442(6) 0.4300(6) 0.4264(10) 0.090(3) Uani 1 d . . . U
H22A H 0.0675 0.4042 0.4681 0.134 Uiso 1 calc . . R .
H22B H 0.0483 0.4159 0.3680 0.134 Uiso 1 calc . . R .
H22C H 0.0066 0.4246 0.4364 0.134 Uiso 1 calc . . R .
C23 C 0.0342(5) 0.5520(5) 0.3860(8) 0.0683(18) Uani 1 d . . . U
C24 C 0.0499(4) 0.6178(6) 0.3994(7) 0.0654(16) Uani 1 d . . . U
H24 H 0.0314 0.6508 0.3658 0.078 Uiso 1 calc . . R .
C25 C 0.0937(4) 0.6329(5) 0.4641(6) 0.0561(14) Uani 1 d . . . U
C26 C 0.1535(4) 0.7156(4) 0.5254(6) 0.0503(13) Uani 1 d . . . U
C27 C 0.1656(4) 0.7810(5) 0.5289(6) 0.0527(14) Uani 1 d . . . U
H27 H 0.1420 0.8107 0.4975 0.063 Uiso 1 calc . . R .
C28 C 0.2128(4) 0.8027(4) 0.5793(6) 0.0480(15) Uani 1 d . . . U
C29 C 0.2506(4) 0.7555(4) 0.6237(6) 0.0463(15) Uani 1 d . . . U
C30 C 0.3062(4) 0.7772(4) 0.6679(6) 0.052(2) Uani 1 d . . . U
H30A H 0.3258 0.7401 0.6942 0.078 Uiso 1 calc . . R .
H30B H 0.3015 0.8088 0.7124 0.078 Uiso 1 calc . . R .
H30C H 0.3266 0.7964 0.6251 0.078 Uiso 1 calc . . R .
C31 C 0.2349(4) 0.6919(4) 0.6238(6) 0.0462(14) Uani 1 d . . . U
H31 H 0.2578 0.6621 0.6565 0.055 Uiso 1 calc . . R .
C32 C 0.1857(4) 0.6691(4) 0.5768(6) 0.0487(13) Uani 1 d . . . U
C33 C 0.1896(4) 0.9184(5) 0.5451(7) 0.062(2) Uani 1 d . . . U
H33A H 0.1566 0.9208 0.5737 0.074 Uiso 1 calc . . R .
H33B H 0.1786 0.9071 0.4840 0.074 Uiso 1 calc . . R .
C34 C 0.2169(5) 0.9840(5) 0.5497(9) 0.082(3) Uani 1 d . . . U
H34A H 0.1918 1.0161 0.5221 0.124 Uiso 1 calc . . R .
H34B H 0.2490 0.9823 0.5200 0.124 Uiso 1 calc . . R .
H34C H 0.2274 0.9958 0.6101 0.124 Uiso 1 calc . . R .
C37 C 0.2572(4) 0.7086(5) 0.3628(6) 0.0541(15) Uani 1 d . . . U
C38 C 0.3129(4) 0.7050(5) 0.4042(6) 0.0562(17) Uani 1 d . . . U
C39 C 0.3399(5) 0.7623(5) 0.4250(7) 0.0636(19) Uani 1 d . . . U
H39 H 0.3760 0.7620 0.4521 0.076 Uiso 1 calc . . R .
C40 C 0.3119(5) 0.8233(5) 0.4047(7) 0.0667(19) Uani 1 d . . . U
H40 H 0.3309 0.8620 0.4185 0.080 Uiso 1 calc . . R .
C41 C 0.2609(5) 0.8269(5) 0.3677(6) 0.0611(16) Uani 1 d . . . U
H41 H 0.2446 0.8677 0.3568 0.073 Uiso 1 calc . . R .
C42 C 0.2296(4) 0.7691(5) 0.3438(6) 0.0561(15) Uani 1 d . . . U
C43 C 0.1741(4) 0.7648(5) 0.3024(6) 0.0598(16) Uani 1 d . . . U
H43 H 0.1538 0.8029 0.2899 0.072 Uiso 1 calc . . R .
C44 C 0.1509(4) 0.7072(5) 0.2816(7) 0.0603(16) Uani 1 d . . . U
H44 H 0.1147 0.7051 0.2549 0.072 Uiso 1 calc . . R .
C45 C 0.1814(4) 0.6493(5) 0.2999(6) 0.0569(16) Uani 1 d . . . U
C46 C 0.1603(4) 0.5833(5) 0.2781(7) 0.0575(16) Uani 1 d . . . U
H46 H 0.1249 0.5758 0.2506 0.069 Uiso 1 calc . . R .
C47 C 0.2180(4) 0.4303(5) 0.3093(7) 0.0591(16) Uani 1 d . . . U
C48 C 0.2054(4) 0.3602(5) 0.2991(7) 0.0620(16) Uani 1 d . . . U
C49 C 0.1502(5) 0.3371(5) 0.2902(8) 0.0717(19) Uani 1 d . . . U
H49 H 0.1216 0.3670 0.2887 0.086 Uiso 1 calc . . R .
C50 C 0.1385(5) 0.2716(5) 0.2838(8) 0.075(2) Uani 1 d . . . U
H50 H 0.1023 0.2572 0.2758 0.089 Uiso 1 calc . . R .
C88 C 0.1802(5) 0.2286(6) 0.2893(8) 0.077(2) Uani 1 d . . . U
H88 H 0.1722 0.1842 0.2867 0.092 Uiso 1 calc . . R .
C52 C 0.2359(5) 0.2484(5) 0.2990(8) 0.0671(16) Uani 1 d . . . U
H52 H 0.2639 0.2176 0.3028 0.081 Uiso 1 calc . . R .
C53 C 0.2474(4) 0.3135(5) 0.3024(7) 0.0605(15) Uani 1 d . . . U
C54 C 0.3072(4) 0.3294(4) 0.3128(7) 0.0601(14) Uani 1 d . . . U
C55 C 0.3334(4) 0.3411(4) 0.2369(7) 0.0590(14) Uani 1 d . . . U
C56 C 0.3056(5) 0.3514(4) 0.1510(7) 0.0616(16) Uani 1 d . . . U
H56 H 0.2673 0.3517 0.1434 0.074 Uiso 1 calc . . R .
C57 C 0.3318(5) 0.3607(5) 0.0795(8) 0.0636(18) Uani 1 d . . . U
C58 C 0.3892(5) 0.3599(5) 0.0905(8) 0.0663(17) Uani 1 d . . . U
C59 C 0.4190(5) 0.3500(5) 0.1753(7) 0.0638(15) Uani 1 d . . . U
H59 H 0.4572 0.3492 0.1824 0.077 Uiso 1 calc . . R .
C60 C 0.3915(4) 0.3416(4) 0.2452(7) 0.0563(14) Uani 1 d . . . U
C61 C 0.3985(4) 0.3286(4) 0.4007(7) 0.0584(15) Uani 1 d . . . U
C62 C 0.4330(4) 0.3279(4) 0.4756(7) 0.0603(15) Uani 1 d . . . U
H62 H 0.4708 0.3295 0.4750 0.072 Uiso 1 calc . . R .
C63 C 0.4108(5) 0.3247(5) 0.5547(8) 0.0662(18) Uani 1 d . . . U
C64 C 0.3511(5) 0.3219(5) 0.5541(8) 0.0654(17) Uani 1 d . . . U
C65 C 0.3176(5) 0.3200(4) 0.4753(7) 0.0619(16) Uani 1 d . . . U
H65 H 0.2799 0.3153 0.4749 0.074 Uiso 1 calc . . R .
C66 C 0.3399(4) 0.3250(4) 0.3938(7) 0.0585(14) Uani 1 d . . . U
C67 C 0.3007(5) 0.3699(6) -0.0094(8) 0.082(3) Uani 1 d . . . U
H67A H 0.2619 0.3693 -0.0053 0.123 Uiso 1 calc . . R .
H67B H 0.3095 0.3352 -0.0473 0.123 Uiso 1 calc . . R .
H67C H 0.3104 0.4111 -0.0330 0.123 Uiso 1 calc . . R .
C68 C 0.3254(6) 0.3183(6) 0.6389(8) 0.088(3) Uani 1 d . . . U
H68A H 0.2861 0.3161 0.6255 0.132 Uiso 1 calc . . R .
H68B H 0.3353 0.3565 0.6736 0.132 Uiso 1 calc . . R .
H68C H 0.3385 0.2800 0.6712 0.132 Uiso 1 calc . . R .
C69 C 0.5016(6) 0.3361(6) 0.6442(9) 0.084(2) Uani 1 d . . . U
H69A H 0.5092 0.3823 0.6391 0.101 Uiso 1 calc . . R .
H69B H 0.5155 0.3141 0.5956 0.101 Uiso 1 calc . . R .
C70 C 0.5319(7) 0.3125(8) 0.7249(11) 0.115(4) Uani 1 d . . . U
H70A H 0.5705 0.3201 0.7240 0.173 Uiso 1 calc . . R .
H70B H 0.5256 0.2665 0.7306 0.173 Uiso 1 calc . . R .
H70C H 0.5200 0.3352 0.7738 0.173 Uiso 1 calc . . R .
C71 C 0.4762(5) 0.3791(7) 0.0174(9) 0.086(2) Uani 1 d . . . U
H71A H 0.4817 0.4195 -0.0134 0.103 Uiso 1 calc . . R .
H71B H 0.4938 0.3835 0.0774 0.103 Uiso 1 calc . . R .
C72 C 0.5002(7) 0.3270(8) -0.0235(13) 0.132(5) Uani 1 d . . . U
H72A H 0.5394 0.3327 -0.0171 0.198 Uiso 1 calc . . R .
H72B H 0.4861 0.3261 -0.0848 0.198 Uiso 1 calc . . R .
H72C H 0.4917 0.2865 0.0033 0.198 Uiso 1 calc . . R .
N1 N -0.0068(5) 0.5346(7) 0.3228(8) 0.109(4) Uani 1 d . . . U
H1 H -0.0185 0.4950 0.3237 0.130 Uiso 1 calc . . R .
N2 N 0.2251(3) 0.8677(3) 0.5863(5) 0.0525(19) Uani 1 d . . . .
H2 H 0.2554 0.8791 0.6169 0.063 Uiso 1 calc . . R .
N3 N 0.3218(3) 0.5044(3) 0.5720(5) 0.0479(18) Uani 1 d . . . .
H3A H 0.3392 0.4904 0.6205 0.057 Uiso 1 calc . . R .
N4 N 0.3444(3) 0.5075(3) 0.4949(5) 0.0416(16) Uani 1 d . . . .
N5 N 0.3794(3) 0.5173(3) 0.3456(5) 0.0401(16) Uani 1 d . . . .
N6 N 0.4165(5) 0.3675(5) 0.0174(8) 0.098(3) Uani 1 d . . . .
H6 H 0.3968 0.3652 -0.0331 0.117 Uiso 1 calc . . R .
N7 N 0.4434(5) 0.3274(5) 0.6350(7) 0.091(3) Uani 1 d . . . .
H7A H 0.4278 0.3237 0.6819 0.109 Uiso 1 calc . . R .
N8 N 0.1778(3) 0.4734(5) 0.2814(6) 0.063(2) Uani 1 d . . . .
H8A H 0.1458 0.4628 0.2556 0.075 Uiso 1 calc . . R .
N9 N 0.1947(3) 0.5362(4) 0.2999(5) 0.0486(18) Uani 1 d . . . .
N10 N 0.2331(3) 0.6511(4) 0.3407(5) 0.0487(18) Uani 1 d . . . .
O1 O 0.3040(3) 0.5666(3) 0.2258(4) 0.0511(15) Uani 1 d . . . .
O2 O 0.2459(3) 0.5470(3) 0.4922(4) 0.0495(15) Uani 1 d . . . .
O3 O 0.1071(2) 0.6968(3) 0.4718(4) 0.0566(17) Uani 1 d . . . .
O4 O 0.3352(3) 0.6464(3) 0.4174(5) 0.0618(18) Uani 1 d . . . .
O5 O 0.2649(3) 0.4476(3) 0.3423(5) 0.0529(16) Uani 1 d . . . .
O6 O 0.4223(3) 0.3335(3) 0.3235(5) 0.0637(18) Uani 1 d . . . .
C35 C -0.0312(6) 0.5743(8) 0.2581(10) 0.099(3) Uani 1 d . . . U
H35A H -0.0475 0.5483 0.2085 0.118 Uiso 1 calc . . R .
H35B H -0.0043 0.6035 0.2380 0.118 Uiso 1 calc . . R .
C36 C -0.0712(7) 0.6097(9) 0.2921(12) 0.129(4) Uani 1 d . . . U
H36A H -0.0875 0.6401 0.2488 0.193 Uiso 1 calc . . R .
H36B H -0.0550 0.6331 0.3431 0.193 Uiso 1 calc . . R .
H36C H -0.0989 0.5806 0.3081 0.193 Uiso 1 calc . . R .
O7 O 0.5686(4) 0.3614(5) 0.4693(7) 0.112(3) Uani 1 d . . D .
H7B H 0.5922 0.3911 0.4843 0.135 Uiso 1 d . . R .
C51 C 0.5799(7) 0.3415(8) 0.3902(9) 0.114(5) Uani 1 d . . D U
H51A H 0.5731 0.2954 0.3840 0.170 Uiso 1 calc . . GR .
H51B H 0.6178 0.3502 0.3850 0.170 Uiso 1 calc . . GR .
H51C H 0.5570 0.3646 0.3450 0.170 Uiso 1 calc . . GR .
O8 O -0.0353(10) 0.3977(13) 0.2191(17) 0.150(9) Uiso 0.50 d . . . .
H8B H -0.0421 0.3673 0.1816 0.181 Uiso 0.50 d . . R .
H8C H -0.0498 0.4331 0.1983 0.181 Uiso 0.50 d . . R .
N11 N 0.3930(7) 0.4545(7) -0.1995(9) 0.154(6) Uiso 1 d . . D .
O13 O 0.4011(12) 0.4421(16) -0.2824(11) 0.139(10) Uiso 0.50(3) d A 1 D U
O12 O 0.3726(15) 0.4055(14) -0.158(2) 0.171(12) Uiso 0.50(3) d A 1 D U
O11 O 0.4004(10) 0.4988(9) -0.1367(12) 0.106(8) Uiso 0.50(3) d A 1 D U
O13A O 0.362(2) 0.4840(19) -0.147(2) 0.30(2) Uiso 0.50(3) d A 2 D U
O12A O 0.3984(9) 0.3911(7) -0.1863(13) 0.098(7) Uiso 0.50(3) d A 2 D U
O11A O 0.3910(7) 0.4763(8) -0.2801(8) 0.070(6) Uiso 0.50(3) d A 2 D 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 C2 3.138(10) . ?
Yb1 C11 3.207(9) . ?
Yb1 C38 3.152(9) . ?
Yb1 C47 3.162(10) . ?
Yb1 N4 2.459(7) . ?
Yb1 N5 2.401(7) . ?
Yb1 N9 2.442(8) . ?
Yb1 N10 2.393(7) . ?
Yb1 O1 2.234(6) . ?
Yb1 O2 2.339(6) . ?
Yb1 O4 2.262(6) . ?
Yb1 O5 2.307(6) . ?
C1 C2 1.432(14) . ?
C1 C6 1.414(13) . ?
C1 N5 1.359(12) . ?
C2 C3 1.372(14) . ?
C2 O1 1.322(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.450(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.333(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.407(14) . ?
C6 C7 1.430(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.334(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.428(13) . ?
C9 C10 1.482(13) . ?
C9 N5 1.313(11) . ?
C10 H10 0.9300 . ?
C10 N4 1.284(11) . ?
C11 C12 1.498(13) . ?
C11 N3 1.356(12) . ?
C11 O2 1.252(11) . ?
C12 C13 1.380(13) . ?
C12 C17 1.389(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.407(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.317(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.361(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.404(14) . ?
C17 C18 1.486(13) . ?
C18 C19 1.416(13) . ?
C18 C32 1.410(12) . ?
C19 C20 1.414(14) . ?
C19 C25 1.368(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.396(14) . ?
C21 C22 1.570(15) . ?
C21 C23 1.373(15) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.408(14) . ?
C23 N1 1.353(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.401(14) . ?
C25 O3 1.350(11) . ?
C26 C27 1.370(12) . ?
C26 C32 1.411(12) . ?
C26 O3 1.373(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(13) . ?
C28 C29 1.447(12) . ?
C28 N2 1.364(11) . ?
C29 C30 1.509(12) . ?
C29 C31 1.357(12) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.405(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.497(15) . ?
C33 N2 1.448(12) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C37 C38 1.431(15) . ?
C37 C42 1.424(13) . ?
C37 N10 1.341(12) . ?
C38 C39 1.364(14) . ?
C38 O4 1.324(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.438(14) . ?
C40 H40 0.9300 . ?
C40 C41 1.308(15) . ?
C41 H41 0.9300 . ?
C41 C42 1.431(14) . ?
C42 C43 1.431(14) . ?
C43 H43 0.9300 . ?
C43 C44 1.328(14) . ?
C44 H44 0.9300 . ?
C44 C45 1.410(13) . ?
C45 C46 1.470(14) . ?
C45 N10 1.341(12) . ?
C46 H46 0.9300 . ?
C46 N9 1.296(12) . ?
C47 C48 1.471(13) . ?
C47 N8 1.351(13) . ?
C47 O5 1.247(12) . ?
C48 C49 1.424(15) . ?
C48 C53 1.403(14) . ?
C49 H49 0.9300 . ?
C49 C50 1.371(14) . ?
C50 H50 0.9300 . ?
C50 C88 1.344(15) . ?
C88 H88 0.9300 . ?
C88 C52 1.413(15) . ?
C52 H52 0.9300 . ?
C52 C53 1.361(13) . ?
C53 C54 1.491(14) . ?
C54 C55 1.421(14) . ?
C54 C66 1.394(14) . ?
C55 C56 1.422(15) . ?
C55 C60 1.415(14) . ?
C56 H56 0.9300 . ?
C56 C57 1.355(14) . ?
C57 C58 1.396(15) . ?
C57 C67 1.489(16) . ?
C58 C59 1.424(16) . ?
C58 N6 1.388(14) . ?
C59 H59 0.9300 . ?
C59 C60 1.350(14) . ?
C60 O6 1.345(12) . ?
C61 C62 1.338(14) . ?
C61 C66 1.431(14) . ?
C61 O6 1.390(12) . ?
C62 H62 0.9300 . ?
C62 C63 1.395(15) . ?
C63 C64 1.464(15) . ?
C63 N7 1.383(14) . ?
C64 C65 1.372(14) . ?
C64 C68 1.521(16) . ?
C65 H65 0.9300 . ?
C65 C66 1.433(14) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.444(17) . ?
C69 N7 1.428(16) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.405(19) . ?
C71 N6 1.485(15) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
N1 H1 0.8600 . ?
N1 C35 1.362(18) . ?
N2 H2 0.8600 . ?
N3 H3A 0.8600 . ?
N3 N4 1.372(10) . ?
N6 H6 0.8600 . ?
N7 H7A 0.8600 . ?
N8 H8A 0.8600 . ?
N8 N9 1.368(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.38(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O7 H7B 0.8499 . ?
O7 C51 1.344(9) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
O8 H8B 0.8500 . ?
O8 H8C 0.8502 . ?
N11 O13 1.338(10) . ?
N11 O12 1.319(10) . ?
N11 O11 1.320(9) . ?
N11 O13A 1.329(9) . ?
N11 O12A 1.316(9) . ?
N11 O11A 1.311(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
C2 Yb1 C11 156.4(3) . . ?
C2 Yb1 C38 95.4(2) . . ?
C2 Yb1 C47 93.1(3) . . ?
C38 Yb1 C11 93.1(2) . . ?
C38 Yb1 C47 156.8(3) . . ?
C47 Yb1 C11 87.5(3) . . ?
N4 Yb1 C2 111.6(2) . . ?
N4 Yb1 C11 45.1(2) . . ?
N4 Yb1 C38 99.7(2) . . ?
N4 Yb1 C47 97.1(3) . . ?
N5 Yb1 C2 48.2(2) . . ?
N5 Yb1 C11 108.5(2) . . ?
N5 Yb1 C38 101.0(2) . . ?
N5 Yb1 C47 100.7(2) . . ?
N5 Yb1 N4 63.5(2) . . ?
N5 Yb1 N9 137.3(2) . . ?
N9 Yb1 C2 101.0(3) . . ?
N9 Yb1 C11 96.1(3) . . ?
N9 Yb1 C38 112.1(3) . . ?
N9 Yb1 C47 44.9(3) . . ?
N9 Yb1 N4 131.5(2) . . ?
N10 Yb1 C2 103.3(2) . . ?
N10 Yb1 C11 98.7(2) . . ?
N10 Yb1 C38 47.7(3) . . ?
N10 Yb1 C47 109.3(3) . . ?
N10 Yb1 N4 134.6(2) . . ?
N10 Yb1 N5 140.1(2) . . ?
N10 Yb1 N9 64.5(3) . . ?
O1 Yb1 C2 21.0(2) . . ?
O1 Yb1 C11 174.7(2) . . ?
O1 Yb1 C38 92.0(2) . . ?
O1 Yb1 C47 88.3(3) . . ?
O1 Yb1 N4 132.6(2) . . ?
O1 Yb1 N5 69.2(2) . . ?
O1 Yb1 N9 83.1(2) . . ?
O1 Yb1 N10 85.7(2) . . ?
O1 Yb1 O2 162.3(2) . . ?
O1 Yb1 O4 97.0(2) . . ?
O1 Yb1 O5 91.0(2) . . ?
O2 Yb1 C2 173.2(2) . . ?
O2 Yb1 C11 18.9(2) . . ?
O2 Yb1 C38 90.6(2) . . ?
O2 Yb1 C47 82.6(3) . . ?
O2 Yb1 N4 64.0(2) . . ?
O2 Yb1 N5 127.3(2) . . ?
O2 Yb1 N9 79.7(2) . . ?
O2 Yb1 N10 83.1(2) . . ?
O4 Yb1 C2 92.7(3) . . ?
O4 Yb1 C11 87.4(3) . . ?
O4 Yb1 C38 21.1(2) . . ?
O4 Yb1 C47 174.2(3) . . ?
O4 Yb1 N4 81.3(2) . . ?
O4 Yb1 N5 83.6(2) . . ?
O4 Yb1 N9 133.1(2) . . ?
O4 Yb1 N10 68.7(3) . . ?
O4 Yb1 O2 91.7(2) . . ?
O4 Yb1 O5 161.6(2) . . ?
O5 Yb1 C2 88.8(2) . . ?
O5 Yb1 C11 84.0(2) . . ?
O5 Yb1 C38 175.0(2) . . ?
O5 Yb1 C47 19.4(2) . . ?
O5 Yb1 N4 81.2(2) . . ?
O5 Yb1 N5 83.8(2) . . ?
O5 Yb1 N9 64.2(2) . . ?
O5 Yb1 N10 128.6(2) . . ?
O5 Yb1 O2 85.4(2) . . ?
C6 C1 C2 122.3(9) . . ?
N5 C1 C2 115.5(8) . . ?
N5 C1 C6 122.2(9) . . ?
C1 C2 Yb1 80.6(6) . . ?
C3 C2 Yb1 162.6(8) . . ?
C3 C2 C1 116.8(9) . . ?
O1 C2 Yb1 37.3(4) . . ?
O1 C2 C1 117.9(9) . . ?
O1 C2 C3 125.3(10) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(10) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 118.4 . . ?
C5 C4 C3 123.1(10) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(10) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 115.4(9) . . ?
C5 C6 C1 118.9(9) . . ?
C5 C6 C7 125.6(9) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 121.9(10) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.6(10) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C10 123.7(9) . . ?
N5 C9 C8 121.7(9) . . ?
N5 C9 C10 114.5(8) . . ?
C9 C10 H10 122.8 . . ?
N4 C10 C9 114.4(9) . . ?
N4 C10 H10 122.8 . . ?
C12 C11 Yb1 158.9(7) . . ?
N3 C11 Yb1 83.4(5) . . ?
N3 C11 C12 117.7(8) . . ?
O2 C11 Yb1 37.3(4) . . ?
O2 C11 C12 121.6(9) . . ?
O2 C11 N3 120.7(8) . . ?
C13 C12 C11 121.6(9) . . ?
C13 C12 C17 119.5(9) . . ?
C17 C12 C11 118.8(9) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(10) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(10) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(10) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.3(10) . . ?
C17 C16 H16 118.8 . . ?
C12 C17 C16 117.6(9) . . ?
C12 C17 C18 126.2(9) . . ?
C16 C17 C18 116.2(9) . . ?
C19 C18 C17 120.6(8) . . ?
C32 C18 C17 120.2(8) . . ?
C32 C18 C19 118.8(9) . . ?
C20 C19 C18 122.8(9) . . ?
C25 C19 C18 119.1(9) . . ?
C25 C19 C20 118.1(9) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(10) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 117.9(10) . . ?
C23 C21 C20 120.1(10) . . ?
C23 C21 C22 122.0(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 C24 120.0(10) . . ?
N1 C23 C21 118.6(11) . . ?
N1 C23 C24 121.4(11) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.0(10) . . ?
C25 C24 H24 120.5 . . ?
C19 C25 C24 122.0(10) . . ?
O3 C25 C19 122.5(9) . . ?
O3 C25 C24 115.5(9) . . ?
C27 C26 C32 122.3(9) . . ?
C27 C26 O3 117.0(8) . . ?
O3 C26 C32 120.6(8) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(9) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 119.4(8) . . ?
N2 C28 C27 121.2(8) . . ?
N2 C28 C29 119.4(8) . . ?
C28 C29 C30 120.2(8) . . ?
C31 C29 C28 118.4(8) . . ?
C31 C29 C30 121.4(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31 118.5 . . ?
C29 C31 C32 122.9(9) . . ?
C32 C31 H31 118.5 . . ?
C18 C32 C26 118.5(9) . . ?
C31 C32 C18 125.1(8) . . ?
C31 C32 C26 116.4(8) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
N2 C33 H33A 109.1 . . ?
N2 C33 H33B 109.1 . . ?
N2 C33 C34 112.4(9) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C37 C38 122.5(9) . . ?
N10 C37 C38 115.7(8) . . ?
N10 C37 C42 121.8(9) . . ?
C37 C38 Yb1 79.9(5) . . ?
C39 C38 Yb1 161.6(8) . . ?
C39 C38 C37 117.9(9) . . ?
O4 C38 Yb1 38.1(4) . . ?
O4 C38 C37 117.8(8) . . ?
O4 C38 C39 124.3(10) . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.3(10) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 118.4 . . ?
C41 C40 C39 123.2(10) . . ?
C41 C40 H40 118.4 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.1(9) . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C41 116.1(9) . . ?
C37 C42 C43 116.0(9) . . ?
C41 C42 C43 127.9(9) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(9) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(10) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 124.4(10) . . ?
N10 C45 C44 121.1(9) . . ?
N10 C45 C46 114.5(8) . . ?
C45 C46 H46 122.4 . . ?
N9 C46 C45 115.2(9) . . ?
N9 C46 H46 122.4 . . ?
C48 C47 Yb1 157.1(7) . . ?
N8 C47 Yb1 85.1(6) . . ?
N8 C47 C48 117.8(10) . . ?
O5 C47 Yb1 37.8(4) . . ?
O5 C47 C48 119.3(9) . . ?
O5 C47 N8 122.8(9) . . ?
C49 C48 C47 121.3(10) . . ?
C53 C48 C47 121.1(9) . . ?
C53 C48 C49 117.5(9) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.3(11) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 120.5 . . ?
C88 C50 C49 119.0(11) . . ?
C88 C50 H50 120.5 . . ?
C50 C88 H88 118.8 . . ?
C50 C88 C52 122.4(10) . . ?
C52 C88 H88 118.8 . . ?
C88 C52 H52 120.7 . . ?
C53 C52 C88 118.6(10) . . ?
C53 C52 H52 120.7 . . ?
C48 C53 C54 124.3(8) . . ?
C52 C53 C48 121.1(10) . . ?
C52 C53 C54 114.6(9) . . ?
C55 C54 C53 119.5(10) . . ?
C66 C54 C53 121.8(10) . . ?
C66 C54 C55 118.2(9) . . ?
C54 C55 C56 124.8(10) . . ?
C60 C55 C54 119.0(10) . . ?
C60 C55 C56 116.2(10) . . ?
C55 C56 H56 118.3 . . ?
C57 C56 C55 123.4(10) . . ?
C57 C56 H56 118.3 . . ?
C56 C57 C58 118.5(11) . . ?
C56 C57 C67 121.3(10) . . ?
C58 C57 C67 120.2(10) . . ?
C57 C58 C59 120.2(10) . . ?
N6 C58 C57 119.1(11) . . ?
N6 C58 C59 120.7(11) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.7(10) . . ?
C60 C59 H59 120.2 . . ?
C59 C60 C55 122.0(11) . . ?
O6 C60 C55 121.5(9) . . ?
O6 C60 C59 116.6(9) . . ?
C62 C61 C66 125.6(11) . . ?
C62 C61 O6 116.5(9) . . ?
O6 C61 C66 117.9(9) . . ?
C61 C62 H62 120.8 . . ?
C61 C62 C63 118.3(10) . . ?
C63 C62 H62 120.8 . . ?
C62 C63 C64 119.9(10) . . ?
N7 C63 C62 121.9(11) . . ?
N7 C63 C64 118.2(11) . . ?
C63 C64 C68 121.4(11) . . ?
C65 C64 C63 119.5(11) . . ?
C65 C64 C68 119.1(11) . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.1(10) . . ?
C66 C65 H65 119.5 . . ?
C54 C66 C61 121.4(10) . . ?
C54 C66 C65 123.0(10) . . ?
C61 C66 C65 115.6(10) . . ?
C57 C67 H67A 109.5 . . ?
C57 C67 H67B 109.5 . . ?
C57 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H69A C69 H69B 107.4 . . ?
C70 C69 H69A 108.2 . . ?
C70 C69 H69B 108.2 . . ?
N7 C69 H69A 108.2 . . ?
N7 C69 H69B 108.2 . . ?
N7 C69 C70 116.2(12) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 108.1 . . ?
C72 C71 H71A 109.6 . . ?
C72 C71 H71B 109.6 . . ?
C72 C71 N6 110.4(12) . . ?
N6 C71 H71A 109.6 . . ?
N6 C71 H71B 109.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C23 N1 H1 117.1 . . ?
C23 N1 C35 125.7(13) . . ?
C35 N1 H1 117.1 . . ?
C28 N2 C33 123.4(8) . . ?
C28 N2 H2 118.3 . . ?
C33 N2 H2 118.3 . . ?
C11 N3 H3A 123.4 . . ?
C11 N3 N4 113.3(7) . . ?
N4 N3 H3A 123.4 . . ?
C10 N4 Yb1 123.3(6) . . ?
C10 N4 N3 118.4(7) . . ?
N3 N4 Yb1 118.2(5) . . ?
C1 N5 Yb1 115.6(6) . . ?
C9 N5 Yb1 124.2(6) . . ?
C9 N5 C1 120.1(8) . . ?
C58 N6 C71 126.7(12) . . ?
C58 N6 H6 116.7 . . ?
C71 N6 H6 116.7 . . ?
C63 N7 C69 123.4(12) . . ?
C63 N7 H7A 118.3 . . ?
C69 N7 H7A 118.3 . . ?
C47 N8 H8A 124.6 . . ?
C47 N8 N9 110.9(8) . . ?
N9 N8 H8A 124.6 . . ?
C46 N9 Yb1 122.6(7) . . ?
C46 N9 N8 118.3(8) . . ?
N8 N9 Yb1 119.1(5) . . ?
C37 N10 Yb1 116.6(6) . . ?
C37 N10 C45 120.2(8) . . ?
C45 N10 Yb1 123.0(6) . . ?
C2 O1 Yb1 121.7(6) . . ?
C11 O2 Yb1 123.7(6) . . ?
C25 O3 C26 119.8(7) . . ?
C38 O4 Yb1 120.8(6) . . ?
C47 O5 Yb1 122.9(6) . . ?
C60 O6 C61 121.5(8) . . ?
N1 C35 H35A 110.2 . . ?
N1 C35 H35B 110.2 . . ?
N1 C35 C36 107.7(15) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C51 O7 H7B 104.3 . . ?
O7 C51 H51A 109.5 . . ?
O7 C51 H51B 109.5 . . ?
O7 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H8B O8 H8C 109.5 . . ?
O12 N11 O13 115(2) . . ?
O12 N11 O11 101(2) . . ?
O12 N11 O13A 77(2) . . ?
O11 N11 O13 143(2) . . ?
O11 N11 O13A 44(3) . . ?
O13A N11 O13 146(3) . . ?
O12A N11 O13 86.4(15) . . ?
O12A N11 O12 38.2(16) . . ?
O12A N11 O11 124.3(17) . . ?
O12A N11 O13A 114.2(15) . . ?
O11A N11 O13 32.6(13) . . ?
O11A N11 O12 138(2) . . ?
O11A N11 O11 116.2(16) . . ?
O11A N11 O13A 117.5(16) . . ?
O11A N11 O12A 118.2(13) . . ?

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 C2 C3 C4 -179.7(17) . . . . ?
Yb1 C11 C12 C13 160.3(13) . . . . ?
Yb1 C11 C12 C17 -17(2) . . . . ?
Yb1 C11 N3 N4 -2.6(6) . . . . ?
Yb1 C38 C39 C40 163.6(18) . . . . ?
Yb1 C47 C48 C49 156.0(15) . . . . ?
Yb1 C47 C48 C53 -21(3) . . . . ?
Yb1 C47 N8 N9 -2.6(7) . . . . ?
C1 C2 C3 C4 -2.6(13) . . . . ?
C1 C2 O1 Yb1 -0.1(10) . . . . ?
C1 C6 C7 C8 1.0(14) . . . . ?
C2 Yb1 C11 C12 -166.8(15) . . . . ?
C2 Yb1 C11 N3 12.4(9) . . . . ?
C2 Yb1 C11 O2 -166.3(6) . . . . ?
C2 Yb1 C38 C37 101.2(6) . . . . ?
C2 Yb1 C38 C39 -64(2) . . . . ?
C2 Yb1 C38 O4 -83.5(7) . . . . ?
C2 Yb1 C47 C48 81.5(19) . . . . ?
C2 Yb1 C47 N8 -100.6(6) . . . . ?
C2 Yb1 C47 O5 77.5(8) . . . . ?
C2 Yb1 N4 C10 5.9(7) . . . . ?
C2 Yb1 N4 N3 -177.6(5) . . . . ?
C2 Yb1 N5 C1 1.8(5) . . . . ?
C2 Yb1 N5 C9 179.7(8) . . . . ?
C2 Yb1 N9 C46 -95.7(7) . . . . ?
C2 Yb1 N9 N8 81.2(7) . . . . ?
C2 Yb1 N10 C37 -83.0(7) . . . . ?
C2 Yb1 N10 C45 91.5(7) . . . . ?
C2 Yb1 O2 C11 53(2) . . . . ?
C2 Yb1 O4 C38 98.1(7) . . . . ?
C2 Yb1 O5 C47 -102.8(8) . . . . ?
C2 C1 C6 C5 0.2(13) . . . . ?
C2 C1 C6 C7 -178.9(8) . . . . ?
C2 C1 N5 Yb1 -3.2(10) . . . . ?
C2 C1 N5 C9 178.7(8) . . . . ?
C2 C3 C4 C5 0.0(15) . . . . ?
C3 C2 O1 Yb1 179.0(7) . . . . ?
C3 C4 C5 C6 2.8(16) . . . . ?
C4 C5 C6 C1 -2.9(14) . . . . ?
C4 C5 C6 C7 176.2(10) . . . . ?
C5 C6 C7 C8 -178.1(9) . . . . ?
C6 C1 C2 Yb1 -178.4(8) . . . . ?
C6 C1 C2 C3 2.5(13) . . . . ?
C6 C1 C2 O1 -178.3(8) . . . . ?
C6 C1 N5 Yb1 177.4(6) . . . . ?
C6 C1 N5 C9 -0.7(13) . . . . ?
C6 C7 C8 C9 -2.0(14) . . . . ?
C7 C8 C9 C10 -179.1(9) . . . . ?
C7 C8 C9 N5 1.8(14) . . . . ?
C8 C9 C10 N4 -178.3(8) . . . . ?
C8 C9 N5 Yb1 -178.3(6) . . . . ?
C8 C9 N5 C1 -0.5(12) . . . . ?
C9 C10 N4 Yb1 -3.8(10) . . . . ?
C9 C10 N4 N3 179.7(7) . . . . ?
C10 C9 N5 Yb1 2.5(10) . . . . ?
C10 C9 N5 C1 -179.6(7) . . . . ?
C11 Yb1 C2 C1 -12.3(9) . . . . ?
C11 Yb1 C2 C3 165(2) . . . . ?
C11 Yb1 C2 O1 167.8(6) . . . . ?
C11 Yb1 C38 C37 -100.8(6) . . . . ?
C11 Yb1 C38 C39 94(2) . . . . ?
C11 Yb1 C38 O4 74.5(7) . . . . ?
C11 Yb1 C47 C48 -74.9(19) . . . . ?
C11 Yb1 C47 N8 103.1(6) . . . . ?
C11 Yb1 C47 O5 -78.8(8) . . . . ?
C11 Yb1 N4 C10 -178.6(8) . . . . ?
C11 Yb1 N4 N3 -2.1(5) . . . . ?
C11 Yb1 N5 C1 177.3(6) . . . . ?
C11 Yb1 N5 C9 -4.8(7) . . . . ?
C11 Yb1 N9 C46 100.7(7) . . . . ?
C11 Yb1 N9 N8 -82.4(7) . . . . ?
C11 Yb1 N10 C37 88.5(7) . . . . ?
C11 Yb1 N10 C45 -97.1(7) . . . . ?
C11 Yb1 O1 C2 -66(3) . . . . ?
C11 Yb1 O4 C38 -105.6(7) . . . . ?
C11 Yb1 O5 C47 99.7(8) . . . . ?
C11 C12 C13 C14 -176.7(9) . . . . ?
C11 C12 C17 C16 177.5(8) . . . . ?
C11 C12 C17 C18 -4.0(15) . . . . ?
C11 N3 N4 Yb1 3.8(9) . . . . ?
C11 N3 N4 C10 -179.5(8) . . . . ?
C12 C11 N3 N4 177.1(7) . . . . ?
C12 C11 O2 Yb1 179.8(6) . . . . ?
C12 C13 C14 C15 -1.6(16) . . . . ?
C12 C17 C18 C19 102.8(12) . . . . ?
C12 C17 C18 C32 -84.2(12) . . . . ?
C13 C12 C17 C16 0.0(14) . . . . ?
C13 C12 C17 C18 178.5(9) . . . . ?
C13 C14 C15 C16 1.6(16) . . . . ?
C14 C15 C16 C17 -0.9(15) . . . . ?
C15 C16 C17 C12 0.0(14) . . . . ?
C15 C16 C17 C18 -178.6(9) . . . . ?
C16 C17 C18 C19 -78.7(11) . . . . ?
C16 C17 C18 C32 94.3(11) . . . . ?
C17 C12 C13 C14 0.7(15) . . . . ?
C17 C18 C19 C20 -13.5(14) . . . . ?
C17 C18 C19 C25 167.8(9) . . . . ?
C17 C18 C32 C26 -164.7(8) . . . . ?
C17 C18 C32 C31 16.8(14) . . . . ?
C18 C19 C20 C21 -174.6(9) . . . . ?
C18 C19 C25 C24 176.5(9) . . . . ?
C18 C19 C25 O3 -2.6(14) . . . . ?
C19 C18 C32 C26 8.4(13) . . . . ?
C19 C18 C32 C31 -170.1(8) . . . . ?
C19 C20 C21 C22 178.1(9) . . . . ?
C19 C20 C21 C23 -3.1(16) . . . . ?
C19 C25 O3 C26 7.3(14) . . . . ?
C20 C19 C25 C24 -2.3(15) . . . . ?
C20 C19 C25 O3 178.6(8) . . . . ?
C20 C21 C23 C24 0.0(17) . . . . ?
C20 C21 C23 N1 -179.9(11) . . . . ?
C21 C23 C24 C25 1.8(17) . . . . ?
C21 C23 N1 C35 -169.2(14) . . . . ?
C22 C21 C23 C24 178.8(10) . . . . ?
C22 C21 C23 N1 -1.1(18) . . . . ?
C23 C24 C25 C19 -0.6(16) . . . . ?
C23 C24 C25 O3 178.6(9) . . . . ?
C23 N1 C35 C36 -83.5(19) . . . . ?
C24 C23 N1 C35 11(2) . . . . ?
C24 C25 O3 C26 -171.9(8) . . . . ?
C25 C19 C20 C21 4.1(14) . . . . ?
C26 C27 C28 C29 3.5(13) . . . . ?
C26 C27 C28 N2 -177.9(8) . . . . ?
C27 C26 C32 C18 173.5(9) . . . . ?
C27 C26 C32 C31 -7.9(13) . . . . ?
C27 C26 O3 C25 178.6(8) . . . . ?
C27 C28 C29 C30 171.0(8) . . . . ?
C27 C28 C29 C31 -8.5(13) . . . . ?
C27 C28 N2 C33 2.1(14) . . . . ?
C28 C29 C31 C32 5.4(13) . . . . ?
C29 C28 N2 C33 -179.3(8) . . . . ?
C29 C31 C32 C18 -178.9(9) . . . . ?
C29 C31 C32 C26 2.6(13) . . . . ?
C30 C29 C31 C32 -174.1(8) . . . . ?
C32 C18 C19 C20 173.4(9) . . . . ?
C32 C18 C19 C25 -5.3(13) . . . . ?
C32 C26 C27 C28 4.9(14) . . . . ?
C32 C26 O3 C25 -3.9(13) . . . . ?
C34 C33 N2 C28 -169.8(9) . . . . ?
C37 C38 C39 C40 -0.2(15) . . . . ?
C37 C38 O4 Yb1 5.2(12) . . . . ?
C37 C42 C43 C44 -1.6(14) . . . . ?
C38 Yb1 C2 C1 98.4(5) . . . . ?
C38 Yb1 C2 C3 -84(2) . . . . ?
C38 Yb1 C2 O1 -81.5(6) . . . . ?
C38 Yb1 C11 C12 82.1(17) . . . . ?
C38 Yb1 C11 N3 -98.7(5) . . . . ?
C38 Yb1 C11 O2 82.6(7) . . . . ?
C38 Yb1 C47 C48 -167.0(17) . . . . ?
C38 Yb1 C47 N8 10.9(11) . . . . ?
C38 Yb1 C47 O5 -171.0(7) . . . . ?
C38 Yb1 N4 C10 -94.0(7) . . . . ?
C38 Yb1 N4 N3 82.6(6) . . . . ?
C38 Yb1 N5 C1 -85.6(6) . . . . ?
C38 Yb1 N5 C9 92.3(7) . . . . ?
C38 Yb1 N9 C46 4.8(8) . . . . ?
C38 Yb1 N9 N8 -178.3(6) . . . . ?
C38 Yb1 N10 C37 2.2(6) . . . . ?
C38 Yb1 N10 C45 176.6(8) . . . . ?
C38 Yb1 O1 C2 99.9(6) . . . . ?
C38 Yb1 O2 C11 -98.0(7) . . . . ?
C38 Yb1 O5 C47 45(3) . . . . ?
C38 C37 C42 C41 0.6(14) . . . . ?
C38 C37 C42 C43 -179.9(9) . . . . ?
C38 C37 N10 Yb1 -4.0(11) . . . . ?
C38 C37 N10 C45 -178.6(8) . . . . ?
C38 C39 C40 C41 1.0(17) . . . . ?
C39 C38 O4 Yb1 -172.8(8) . . . . ?
C39 C40 C41 C42 -0.9(17) . . . . ?
C40 C41 C42 C37 0.2(15) . . . . ?
C40 C41 C42 C43 -179.3(10) . . . . ?
C41 C42 C43 C44 177.8(10) . . . . ?
C42 C37 C38 Yb1 -175.4(9) . . . . ?
C42 C37 C38 C39 -0.5(15) . . . . ?
C42 C37 C38 O4 -178.7(9) . . . . ?
C42 C37 N10 Yb1 174.2(7) . . . . ?
C42 C37 N10 C45 -0.4(14) . . . . ?
C42 C43 C44 C45 -0.3(15) . . . . ?
C43 C44 C45 C46 -178.7(9) . . . . ?
C43 C44 C45 N10 2.1(15) . . . . ?
C44 C45 C46 N9 179.7(9) . . . . ?
C44 C45 N10 Yb1 -175.9(7) . . . . ?
C44 C45 N10 C37 -1.7(14) . . . . ?
C45 C46 N9 Yb1 -3.0(11) . . . . ?
C45 C46 N9 N8 -180.0(8) . . . . ?
C46 C45 N10 Yb1 4.8(11) . . . . ?
C46 C45 N10 C37 179.0(8) . . . . ?
C47 Yb1 C2 C1 -103.1(5) . . . . ?
C47 Yb1 C2 C3 74(2) . . . . ?
C47 Yb1 C2 O1 76.9(6) . . . . ?
C47 Yb1 C11 C12 -74.7(17) . . . . ?
C47 Yb1 C11 N3 104.5(5) . . . . ?
C47 Yb1 C11 O2 -74.2(7) . . . . ?
C47 Yb1 C38 C37 -9.9(10) . . . . ?
C47 Yb1 C38 C39 -175(2) . . . . ?
C47 Yb1 C38 O4 165.5(7) . . . . ?
C47 Yb1 N4 C10 102.1(7) . . . . ?
C47 Yb1 N4 N3 -81.4(6) . . . . ?
C47 Yb1 N5 C1 86.3(6) . . . . ?
C47 Yb1 N5 C9 -95.7(7) . . . . ?
C47 Yb1 N9 C46 -179.0(9) . . . . ?
C47 Yb1 N9 N8 -2.1(6) . . . . ?
C47 Yb1 N10 C37 178.9(6) . . . . ?
C47 Yb1 N10 C45 -6.7(8) . . . . ?
C47 Yb1 O1 C2 -103.3(6) . . . . ?
C47 Yb1 O2 C11 104.2(7) . . . . ?
C47 Yb1 O4 C38 -76(3) . . . . ?
C47 C48 C49 C50 -177.6(11) . . . . ?
C47 C48 C53 C52 175.5(11) . . . . ?
C47 C48 C53 C54 -2.5(17) . . . . ?
C47 N8 N9 Yb1 3.8(10) . . . . ?
C47 N8 N9 C46 -179.2(9) . . . . ?
C48 C47 N8 N9 176.5(9) . . . . ?
C48 C47 O5 Yb1 -178.2(7) . . . . ?
C48 C49 C50 C88 2.4(19) . . . . ?
C48 C53 C54 C55 -88.9(13) . . . . ?
C48 C53 C54 C66 99.5(13) . . . . ?
C49 C48 C53 C52 -1.2(17) . . . . ?
C49 C48 C53 C54 -179.1(11) . . . . ?
C49 C50 C88 C52 -2(2) . . . . ?
C50 C88 C52 C53 -0.2(19) . . . . ?
C88 C52 C53 C48 1.8(17) . . . . ?
C88 C52 C53 C54 179.9(10) . . . . ?
C52 C53 C54 C55 93.1(12) . . . . ?
C52 C53 C54 C66 -78.6(13) . . . . ?
C53 C48 C49 C50 -0.9(18) . . . . ?
C53 C54 C55 C56 12.8(14) . . . . ?
C53 C54 C55 C60 -166.0(8) . . . . ?
C53 C54 C66 C61 168.4(8) . . . . ?
C53 C54 C66 C65 -14.7(15) . . . . ?
C54 C55 C56 C57 -178.2(9) . . . . ?
C54 C55 C60 C59 177.4(9) . . . . ?
C54 C55 C60 O6 -2.2(13) . . . . ?
C55 C54 C66 C61 -3.3(14) . . . . ?
C55 C54 C66 C65 173.5(8) . . . . ?
C55 C56 C57 C58 0.3(15) . . . . ?
C55 C56 C57 C67 178.8(9) . . . . ?
C55 C60 O6 C61 -4.4(13) . . . . ?
C56 C55 C60 C59 -1.5(14) . . . . ?
C56 C55 C60 O6 178.9(8) . . . . ?
C56 C57 C58 C59 -0.5(15) . . . . ?
C56 C57 C58 N6 178.2(10) . . . . ?
C57 C58 C59 C60 -0.3(15) . . . . ?
C57 C58 N6 C71 168.9(11) . . . . ?
C58 C59 C60 C55 1.3(14) . . . . ?
C58 C59 C60 O6 -179.0(8) . . . . ?
C59 C58 N6 C71 -12.4(18) . . . . ?
C59 C60 O6 C61 175.9(8) . . . . ?
C60 C55 C56 C57 0.6(14) . . . . ?
C61 C62 C63 C64 0.3(14) . . . . ?
C61 C62 C63 N7 -176.4(9) . . . . ?
C62 C61 C66 C54 176.8(9) . . . . ?
C62 C61 C66 C65 -0.3(14) . . . . ?
C62 C61 O6 C60 -172.9(8) . . . . ?
C62 C63 C64 C65 2.5(14) . . . . ?
C62 C63 C64 C68 179.9(9) . . . . ?
C62 C63 N7 C69 2.4(16) . . . . ?
C63 C64 C65 C66 -4.2(14) . . . . ?
C64 C63 N7 C69 -174.3(10) . . . . ?
C64 C65 C66 C54 -173.9(9) . . . . ?
C64 C65 C66 C61 3.2(13) . . . . ?
C66 C54 C55 C56 -175.3(9) . . . . ?
C66 C54 C55 C60 5.9(13) . . . . ?
C66 C61 C62 C63 -1.3(15) . . . . ?
C66 C61 O6 C60 6.9(12) . . . . ?
C67 C57 C58 C59 -179.0(10) . . . . ?
C67 C57 C58 N6 -0.3(15) . . . . ?
C68 C64 C65 C66 178.3(9) . . . . ?
C70 C69 N7 C63 -156.0(12) . . . . ?
C72 C71 N6 C58 117.1(15) . . . . ?
N1 C23 C24 C25 -178.2(11) . . . . ?
N2 C28 C29 C30 -7.6(13) . . . . ?
N2 C28 C29 C31 172.9(8) . . . . ?
N3 C11 C12 C13 -18.8(14) . . . . ?
N3 C11 C12 C17 163.8(9) . . . . ?
N3 C11 O2 Yb1 -1.5(12) . . . . ?
N4 Yb1 C2 C1 -4.2(6) . . . . ?
N4 Yb1 C2 C3 173(2) . . . . ?
N4 Yb1 C2 O1 175.8(6) . . . . ?
N4 Yb1 C11 C12 -177.3(19) . . . . ?
N4 Yb1 C11 N3 1.9(4) . . . . ?
N4 Yb1 C11 O2 -176.8(8) . . . . ?
N4 Yb1 C38 C37 -145.7(5) . . . . ?
N4 Yb1 C38 C39 49(2) . . . . ?
N4 Yb1 C38 O4 29.6(7) . . . . ?
N4 Yb1 C47 C48 -31(2) . . . . ?
N4 Yb1 C47 N8 147.2(6) . . . . ?
N4 Yb1 C47 O5 -34.7(8) . . . . ?
N4 Yb1 N5 C1 179.0(6) . . . . ?
N4 Yb1 N5 C9 -3.1(6) . . . . ?
N4 Yb1 N9 C46 131.9(7) . . . . ?
N4 Yb1 N9 N8 -51.2(8) . . . . ?
N4 Yb1 N10 C37 57.0(7) . . . . ?
N4 Yb1 N10 C45 -128.6(7) . . . . ?
N4 Yb1 O1 C2 -5.3(7) . . . . ?
N4 Yb1 O2 C11 2.5(7) . . . . ?
N4 Yb1 O4 C38 -150.5(7) . . . . ?
N4 Yb1 O5 C47 145.1(8) . . . . ?
N5 Yb1 C2 C1 -1.5(5) . . . . ?
N5 Yb1 C2 C3 176(2) . . . . ?
N5 Yb1 C2 O1 178.5(7) . . . . ?
N5 Yb1 C11 C12 -175.2(17) . . . . ?
N5 Yb1 C11 N3 4.0(6) . . . . ?
N5 Yb1 C11 O2 -174.7(7) . . . . ?
N5 Yb1 C38 C37 149.6(5) . . . . ?
N5 Yb1 C38 C39 -16(2) . . . . ?
N5 Yb1 C38 O4 -35.0(7) . . . . ?
N5 Yb1 C47 C48 33(2) . . . . ?
N5 Yb1 C47 N8 -148.6(6) . . . . ?
N5 Yb1 C47 O5 29.5(8) . . . . ?
N5 Yb1 N4 C10 3.6(6) . . . . ?
N5 Yb1 N4 N3 -179.8(6) . . . . ?
N5 Yb1 N9 C46 -133.4(7) . . . . ?
N5 Yb1 N9 N8 43.4(8) . . . . ?
N5 Yb1 N10 C37 -44.6(8) . . . . ?
N5 Yb1 N10 C45 129.8(7) . . . . ?
N5 Yb1 O1 C2 -1.2(6) . . . . ?
N5 Yb1 O2 C11 6.4(8) . . . . ?
N5 Yb1 O4 C38 145.5(7) . . . . ?
N5 Yb1 O5 C47 -150.8(8) . . . . ?
N5 C1 C2 Yb1 2.2(7) . . . . ?
N5 C1 C2 C3 -176.9(8) . . . . ?
N5 C1 C2 O1 2.3(12) . . . . ?
N5 C1 C6 C5 179.6(8) . . . . ?
N5 C1 C6 C7 0.4(13) . . . . ?
N5 C9 C10 N4 0.9(11) . . . . ?
N6 C58 C59 C60 -178.9(10) . . . . ?
N7 C63 C64 C65 179.2(9) . . . . ?
N7 C63 C64 C68 -3.3(14) . . . . ?
N8 C47 C48 C49 -21.7(16) . . . . ?
N8 C47 C48 C53 161.7(10) . . . . ?
N8 C47 O5 Yb1 2.3(14) . . . . ?
N9 Yb1 C2 C1 -147.7(5) . . . . ?
N9 Yb1 C2 C3 30(2) . . . . ?
N9 Yb1 C2 O1 32.4(6) . . . . ?
N9 Yb1 C11 C12 -30.6(18) . . . . ?
N9 Yb1 C11 N3 148.6(5) . . . . ?
N9 Yb1 C11 O2 -30.1(7) . . . . ?
N9 Yb1 C38 C37 -3.0(6) . . . . ?
N9 Yb1 C38 C39 -169(2) . . . . ?
N9 Yb1 C38 O4 172.4(7) . . . . ?
N9 Yb1 C47 C48 -176(2) . . . . ?
N9 Yb1 C47 N8 1.9(5) . . . . ?
N9 Yb1 C47 O5 180.0(10) . . . . ?
N9 Yb1 N4 C10 134.6(6) . . . . ?
N9 Yb1 N4 N3 -48.9(7) . . . . ?
N9 Yb1 N5 C1 55.4(7) . . . . ?
N9 Yb1 N5 C9 -126.6(7) . . . . ?
N9 Yb1 N10 C37 -178.9(7) . . . . ?
N9 Yb1 N10 C45 -4.5(7) . . . . ?
N9 Yb1 O1 C2 -148.0(6) . . . . ?
N9 Yb1 O2 C11 149.6(7) . . . . ?
N9 Yb1 O4 C38 -9.7(9) . . . . ?
N9 Yb1 O5 C47 0.0(8) . . . . ?
N10 Yb1 C2 C1 146.2(5) . . . . ?
N10 Yb1 C2 C3 -36(2) . . . . ?
N10 Yb1 C2 O1 -33.7(7) . . . . ?
N10 Yb1 C11 C12 34.4(18) . . . . ?
N10 Yb1 C11 N3 -146.4(5) . . . . ?
N10 Yb1 C11 O2 34.9(7) . . . . ?
N10 Yb1 C38 C37 -1.9(5) . . . . ?
N10 Yb1 C38 C39 -167(2) . . . . ?
N10 Yb1 C38 O4 173.5(8) . . . . ?
N10 Yb1 C47 C48 -173.2(19) . . . . ?
N10 Yb1 C47 N8 4.7(7) . . . . ?
N10 Yb1 C47 O5 -177.2(8) . . . . ?
N10 Yb1 N4 C10 -131.7(7) . . . . ?
N10 Yb1 N4 N3 44.8(7) . . . . ?
N10 Yb1 N5 C1 -52.3(7) . . . . ?
N10 Yb1 N5 C9 125.7(6) . . . . ?
N10 Yb1 N9 C46 3.9(7) . . . . ?
N10 Yb1 N9 N8 -179.2(7) . . . . ?
N10 Yb1 O1 C2 147.2(6) . . . . ?
N10 Yb1 O2 C11 -145.2(7) . . . . ?
N10 Yb1 O4 C38 -5.2(7) . . . . ?
N10 Yb1 O5 C47 3.4(9) . . . . ?
N10 C37 C38 Yb1 2.8(7) . . . . ?
N10 C37 C38 C39 177.6(9) . . . . ?
N10 C37 C38 O4 -0.5(13) . . . . ?
N10 C37 C42 C41 -177.5(9) . . . . ?
N10 C37 C42 C43 2.0(14) . . . . ?
N10 C45 C46 N9 -1.0(13) . . . . ?
O1 Yb1 C2 C1 179.9(9) . . . . ?
O1 Yb1 C2 C3 -2.7(19) . . . . ?
O1 Yb1 C11 C12 -112(3) . . . . ?
O1 Yb1 C11 N3 67(3) . . . . ?
O1 Yb1 C11 O2 -111(3) . . . . ?
O1 Yb1 C38 C37 80.4(6) . . . . ?
O1 Yb1 C38 C39 -85(2) . . . . ?
O1 Yb1 C38 O4 -104.2(7) . . . . ?
O1 Yb1 C47 C48 101.9(19) . . . . ?
O1 Yb1 C47 N8 -80.1(6) . . . . ?
O1 Yb1 C47 O5 98.0(8) . . . . ?
O1 Yb1 N4 C10 7.9(8) . . . . ?
O1 Yb1 N4 N3 -175.5(5) . . . . ?
O1 Yb1 N5 C1 2.3(6) . . . . ?
O1 Yb1 N5 C9 -179.7(7) . . . . ?
O1 Yb1 N9 C46 -84.6(7) . . . . ?
O1 Yb1 N9 N8 92.3(7) . . . . ?
O1 Yb1 N10 C37 -94.5(6) . . . . ?
O1 Yb1 N10 C45 80.0(7) . . . . ?
O1 Yb1 O2 C11 163.6(7) . . . . ?
O1 Yb1 O4 C38 77.4(7) . . . . ?
O1 Yb1 O5 C47 -81.9(8) . . . . ?
O1 C2 C3 C4 178.3(8) . . . . ?
O2 Yb1 C2 C1 -53(2) . . . . ?
O2 Yb1 C2 C3 124(2) . . . . ?
O2 Yb1 C2 O1 127.2(19) . . . . ?
O2 Yb1 C11 C12 -0.5(14) . . . . ?
O2 Yb1 C11 N3 178.7(10) . . . . ?
O2 Yb1 C38 C37 -82.1(6) . . . . ?
O2 Yb1 C38 C39 112(2) . . . . ?
O2 Yb1 C38 O4 93.3(7) . . . . ?
O2 Yb1 C47 C48 -93.2(19) . . . . ?
O2 Yb1 C47 N8 84.7(6) . . . . ?
O2 Yb1 C47 O5 -97.2(8) . . . . ?
O2 Yb1 N4 C10 -179.8(7) . . . . ?
O2 Yb1 N4 N3 -3.2(5) . . . . ?
O2 Yb1 N5 C1 175.1(5) . . . . ?
O2 Yb1 N5 C9 -6.9(7) . . . . ?
O2 Yb1 N9 C46 91.2(7) . . . . ?
O2 Yb1 N9 N8 -91.9(7) . . . . ?
O2 Yb1 N10 C37 99.3(6) . . . . ?
O2 Yb1 N10 C45 -86.3(7) . . . . ?
O2 Yb1 O1 C2 -161.9(7) . . . . ?
O2 Yb1 O4 C38 -87.1(7) . . . . ?
O2 Yb1 O5 C47 80.8(8) . . . . ?
O2 C11 C12 C13 159.9(9) . . . . ?
O2 C11 C12 C17 -17.5(14) . . . . ?
O2 C11 N3 N4 -1.7(12) . . . . ?
O3 C26 C27 C28 -177.7(8) . . . . ?
O3 C26 C32 C18 -3.9(13) . . . . ?
O3 C26 C32 C31 174.7(8) . . . . ?
O4 Yb1 C2 C1 77.4(5) . . . . ?
O4 Yb1 C2 C3 -105(2) . . . . ?
O4 Yb1 C2 O1 -102.5(6) . . . . ?
O4 Yb1 C11 C12 102.5(17) . . . . ?
O4 Yb1 C11 N3 -78.4(5) . . . . ?
O4 Yb1 C11 O2 103.0(7) . . . . ?
O4 Yb1 C38 C37 -175.4(11) . . . . ?
O4 Yb1 C38 C39 19(2) . . . . ?
O4 Yb1 C47 C48 -104(3) . . . . ?
O4 Yb1 C47 N8 74(3) . . . . ?
O4 Yb1 C47 O5 -108(2) . . . . ?
O4 Yb1 N4 C10 -83.6(7) . . . . ?
O4 Yb1 N4 N3 93.0(6) . . . . ?
O4 Yb1 N5 C1 -97.6(6) . . . . ?
O4 Yb1 N5 C9 80.3(7) . . . . ?
O4 Yb1 N9 C46 8.6(9) . . . . ?
O4 Yb1 N9 N8 -174.6(6) . . . . ?
O4 Yb1 N10 C37 4.7(6) . . . . ?
O4 Yb1 N10 C45 179.2(8) . . . . ?
O4 Yb1 O1 C2 79.3(6) . . . . ?
O4 Yb1 O2 C11 -76.9(7) . . . . ?
O4 Yb1 O5 C47 162.2(9) . . . . ?
O4 C38 C39 C40 177.8(9) . . . . ?
O5 Yb1 C2 C1 -84.3(5) . . . . ?
O5 Yb1 C2 C3 93(2) . . . . ?
O5 Yb1 C2 O1 95.8(6) . . . . ?
O5 Yb1 C11 C12 -93.8(17) . . . . ?
O5 Yb1 C11 N3 85.4(5) . . . . ?
O5 Yb1 C11 O2 -93.3(7) . . . . ?
O5 Yb1 C38 C37 -46(3) . . . . ?
O5 Yb1 C38 C39 148(3) . . . . ?
O5 Yb1 C38 O4 129(3) . . . . ?
O5 Yb1 C47 C48 4.0(16) . . . . ?
O5 Yb1 C47 N8 -178.1(12) . . . . ?
O5 Yb1 N4 C10 91.1(7) . . . . ?
O5 Yb1 N4 N3 -92.4(6) . . . . ?
O5 Yb1 N5 C1 95.8(6) . . . . ?
O5 Yb1 N5 C9 -86.3(7) . . . . ?
O5 Yb1 N9 C46 -179.0(8) . . . . ?
O5 Yb1 N9 N8 -2.1(6) . . . . ?
O5 Yb1 N10 C37 177.7(6) . . . . ?
O5 Yb1 N10 C45 -7.9(8) . . . . ?
O5 Yb1 O1 C2 -84.1(6) . . . . ?
O5 Yb1 O2 C11 84.9(7) . . . . ?
O5 Yb1 O4 C38 -167.5(7) . . . . ?
O5 C47 C48 C49 158.8(11) . . . . ?
O5 C47 C48 C53 -17.8(17) . . . . ?
O5 C47 N8 N9 -4.0(14) . . . . ?
O6 C61 C62 C63 178.4(8) . . . . ?
O6 C61 C66 C54 -3.0(13) . . . . ?
O6 C61 C66 C65 179.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.325 -0.106 1271 194 ' '
2 0.612 0.372 0.221 34 5 ' '
3 0.388 0.872 0.279 34 5 ' '
4 0.612 0.128 0.721 34 5 ' '
5 0.388 0.628 0.779 34 5 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1400472'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-07-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H40 F6 N5 O7 S2 Yb, C H4 O'
_chemical_formula_sum            'C53 H44 F6 N5 O8 S2 Yb'
_chemical_formula_weight         1230.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   13.003(5)
_cell_length_b                   14.986(2)
_cell_length_c                   15.684(2)
_cell_angle_alpha                117.719(4)
_cell_angle_beta                 95.949(6)
_cell_angle_gamma                92.878(6)
_cell_volume                     2674.0(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_T_max  0.7019
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.1782
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14856
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4843
_reflns_number_total             9233
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.050
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         9233
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0736
_refine_ls_restrained_S_all      0.926
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0785P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1895
_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. 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, All O(H) groups
2. Restrained distances
 C41-C42A = C42A-C43 = C43-C44 = C41-C42B
 1.36 with sigma of 0.02
 C40-S1A \\sim C40-S1B \\sim C49-S2A \\sim C49-S2B
 with sigma of 0.01
 C40-C42A \\sim C40-C42B \\sim C49-C53A \\sim C49-C53B
 with sigma of 0.01
 C41-S1A \\sim C41-S1B \\sim C50-S2A \\sim C50-S2B
 with sigma of 0.01
 C41-C42A \\sim C41-C42B \\sim C50-C53A \\sim C50-C53B
 with sigma of 0.01
3. Restrained planarity
 C41, C42A, C42B, S1A, S1B, C43, C44
 with sigma of 0.01
4. Rigid bond restraints
 S2B, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C41, C42A, S1A, C42B, S1B, C50, C53A, C53B, S2A, S2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C11, C12, C9, C10
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 N1, C2, C1A, C1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C47, C46, F4A, F5A, F6A, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F2, C37, O7, C49, C8, C12, C12, C13
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C41 \\sim C42A \\sim S1A \\sim C42B \\sim S1B \\sim C50 \\sim C53A \\sim C53B
\\sim S2A \\sim S2B: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
N1 \\sim C2 \\sim C1A \\sim C1B: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C47 \\sim C46 \\sim F4A \\sim F5A \\sim F6A \\sim F4B \\sim F5B \\sim F6B:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
6. Others
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(1)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(2)
 Sof(S1B)=Sof(C42B)=Sof(H42B)=Sof(H43A)=Sof(H44A)=1-FVAR(3)
 Sof(S1A)=Sof(C42A)=Sof(H42A)=Sof(H43)=Sof(H44)=FVAR(3)
 Sof(S2B)=Sof(C53B)=Sof(H53B)=Sof(H52A)=Sof(H51A)=1-FVAR(4)
 Sof(S2A)=Sof(C53A)=Sof(H53A)=Sof(H52)=Sof(H51)=FVAR(4)
 Fixed Sof: H2AA(0.5) H2AB(0.5) H2BC(0.5) H2BD(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C2(H2AA,H2AB), C2(H2BC,H2BD)
7.b Aromatic/amide H refined with riding coordinates:
 C42A(H42A), C42B(H42B), C53A(H53A), C53B(H53B), C4(H4), C7(H7), N2(H2),
 C13(H13), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C31(H31),
  C32(H32), C33(H33), C35(H35), C36(H36), C39(H39), C43(H43), C43(H43A),
 C44(H44), C44(H44A), C48(H48), N1(H1), C52(H52), C52(H52A), C51(H51), C51(H51A)
7.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C54(H54A,H54B,
 H54C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC)
7.d Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C47 C 0.5444(11) 1.2322(10) 0.4072(9) 0.060(3) Uani 1 d A . . U
C46 C 0.4840(13) 1.3227(12) 0.4383(13) 0.084(3) Uani 1 d . . . U
F4A F 0.532(2) 1.4012(17) 0.5213(17) 0.119(6) Uani 0.59(3) d A 1 . U
F5A F 0.479(2) 1.3514(17) 0.3713(17) 0.103(5) Uani 0.59(3) d A 1 . U
F6A F 0.3856(19) 1.306(2) 0.447(2) 0.119(6) Uani 0.59(3) d A 1 . U
F4B F 0.481(3) 1.370(2) 0.533(2) 0.096(6) Uani 0.41(3) d A 2 . U
F5B F 0.518(3) 1.391(2) 0.416(3) 0.098(5) Uani 0.41(3) d A 2 . U
F6B F 0.380(3) 1.289(3) 0.395(3) 0.114(8) Uani 0.41(3) d A 2 . U
S1A S 0.7740(4) 1.5168(3) 0.4255(4) 0.080(2) Uani 0.786(12) d B 1 D U
C42A C 0.9580(13) 1.5396(10) 0.3956(7) 0.068(4) Uani 0.786(12) d B 1 D U
H42A H 1.0247 1.5268 0.3800 0.082 Uiso 0.786(12) calc B 1 R .
S1B S 0.9920(13) 1.5369(12) 0.3885(9) 0.078(5) Uani 0.214(12) d B 2 D U
C42B C 0.807(2) 1.525(2) 0.4211(5) 0.070(6) Uani 0.214(12) d B 2 D U
H42B H 0.7435 1.4987 0.4271 0.084 Uiso 0.214(12) calc B 2 R .
S2A S 0.5738(5) 0.8711(4) 0.3560(6) 0.060(2) Uani 0.644(12) d A 1 D U
C53A C 0.4017(16) 0.935(2) 0.381(3) 0.070(5) Uani 0.644(12) d A 1 D U
H53A H 0.3484 0.9761 0.3922 0.084 Uiso 0.644(12) calc A 1 R .
S2B S 0.3717(9) 0.9481(12) 0.3807(19) 0.091(4) Uani 0.356(12) d A 2 D U
C53B C 0.538(3) 0.881(2) 0.367(5) 0.065(5) Uani 0.356(12) d A 2 D U
H53B H 0.6091 0.8753 0.3645 0.077 Uiso 0.356(12) calc A 2 R .
Yb1 Yb 0.77970(4) 1.16246(4) 0.37443(4) 0.04410(19) Uani 1 d A . . .
C3 C 1.0214(10) 0.7120(8) -0.0150(9) 0.055(3) Uani 1 d . . . .
C4 C 0.9428(10) 0.6664(9) 0.0091(9) 0.059(3) Uani 1 d . . . .
H4 H 0.9485 0.6028 0.0047 0.071 Uiso 1 calc . . R .
C5 C 0.8573(9) 0.7139(9) 0.0393(9) 0.054(3) Uani 1 d . . . .
C6 C 0.6877(9) 0.6923(9) 0.0811(8) 0.053(3) Uani 1 d . . . .
C7 C 0.6203(13) 0.6302(10) 0.0987(10) 0.079(4) Uani 1 d . . . .
H7 H 0.6429 0.5734 0.1010 0.094 Uiso 1 calc . . R .
C8 C 0.5216(11) 0.6520(10) 0.1126(10) 0.069(4) Uani 1 d . . . U
N2 N 0.4520(11) 0.5926(10) 0.1301(9) 0.096(4) Uani 1 d . . . .
H2 H 0.3875 0.6031 0.1288 0.116 Uiso 1 calc . . R .
C9 C 0.484(2) 0.5138(16) 0.1502(14) 0.144(7) Uani 1 d . . . U
H9A H 0.5456 0.5387 0.1990 0.173 Uiso 1 calc . . R .
H9B H 0.5003 0.4573 0.0916 0.173 Uiso 1 calc . . R .
C10 C 0.395(2) 0.481(2) 0.1870(19) 0.181(10) Uani 1 d . . . U
H10A H 0.3315 0.4727 0.1461 0.271 Uiso 1 calc . . GR .
H10B H 0.3911 0.5317 0.2524 0.271 Uiso 1 calc . . GR .
H10C H 0.4064 0.4178 0.1862 0.271 Uiso 1 calc . . GR .
C11 C 0.3740(11) 0.7597(12) 0.1095(11) 0.090(5) Uani 1 d . . . U
H11A H 0.3311 0.7115 0.0504 0.135 Uiso 1 calc . . GR .
H11B H 0.3696 0.8268 0.1174 0.135 Uiso 1 calc . . GR .
H11C H 0.3504 0.7557 0.1637 0.135 Uiso 1 calc . . GR .
C12 C 0.4879(11) 0.7357(11) 0.1044(9) 0.071(3) Uani 1 d . . . U
C13 C 0.5596(11) 0.7970(10) 0.0891(9) 0.068(4) Uani 1 d . . . U
H13 H 0.5374 0.8533 0.0855 0.081 Uiso 1 calc . . R .
C14 C 0.6614(10) 0.7791(9) 0.0790(8) 0.053(3) Uani 1 d . . . .
C15 C 0.7370(9) 0.8490(8) 0.0670(8) 0.047(3) Uani 1 d . . . .
C16 C 0.8401(8) 0.8062(8) 0.0431(7) 0.042(3) Uani 1 d . . . .
C17 C 0.9173(10) 0.8518(8) 0.0212(9) 0.054(3) Uani 1 d . . . .
H17 H 0.9087 0.9149 0.0253 0.064 Uiso 1 calc . . R .
C18 C 1.0095(9) 0.8103(8) -0.0072(9) 0.056(3) Uani 1 d . . . .
C19 C 1.0914(11) 0.8624(10) -0.0315(12) 0.085(5) Uani 1 d . . . .
H19A H 1.1559 0.8708 0.0086 0.128 Uiso 1 calc . . GR .
H19B H 1.0725 0.9277 -0.0201 0.128 Uiso 1 calc . . GR .
H19C H 1.0992 0.8226 -0.0987 0.128 Uiso 1 calc . . GR .
C20 C 0.6916(9) 0.8817(9) -0.0067(8) 0.047(3) Uani 1 d . . . .
C21 C 0.6635(10) 0.8216(10) -0.1051(9) 0.065(4) Uani 1 d . . . .
H21 H 0.6738 0.7534 -0.1342 0.078 Uiso 1 calc . . R .
C22 C 0.6204(11) 0.8627(11) -0.1594(10) 0.077(4) Uani 1 d . . . .
H22 H 0.6012 0.8223 -0.2261 0.093 Uiso 1 calc . . R .
C23 C 0.6046(11) 0.9659(13) -0.1158(10) 0.081(5) Uani 1 d . . . .
H23 H 0.5738 0.9927 -0.1538 0.097 Uiso 1 calc . . R .
C24 C 0.6341(9) 1.0273(10) -0.0180(9) 0.059(3) Uani 1 d . . . .
H24 H 0.6247 1.0958 0.0111 0.070 Uiso 1 calc . . R .
C25 C 0.6795(8) 0.9831(9) 0.0376(8) 0.047(3) Uani 1 d . . . .
C26 C 0.7165(8) 1.0282(8) 0.1401(9) 0.045(3) Uani 1 d . . . .
C27 C 0.8162(8) 0.9107(8) 0.2742(8) 0.043(3) Uani 1 d A . . U
H27 H 0.8173 0.8430 0.2291 0.052 Uiso 1 calc . . R .
C28 C 0.8452(8) 0.9487(8) 0.3782(8) 0.041(3) Uani 1 d A . . .
C29 C 0.8669(8) 1.0898(8) 0.5335(8) 0.047(3) Uani 1 d A . . .
C30 C 0.8646(9) 1.1956(9) 0.5846(9) 0.051(3) Uani 1 d . . . .
C31 C 0.8911(11) 1.2407(10) 0.6837(9) 0.067(4) Uani 1 d . . . .
H31 H 0.8931 1.3107 0.7204 0.081 Uiso 1 calc . . R .
C32 C 0.9153(12) 1.1825(13) 0.7309(11) 0.086(5) Uani 1 d . . . .
H32 H 0.9311 1.2148 0.7983 0.103 Uiso 1 calc . . R .
C33 C 0.9160(12) 1.0813(12) 0.6804(11) 0.079(4) Uani 1 d . . . .
H33 H 0.9327 1.0449 0.7134 0.095 Uiso 1 calc . . R .
C34 C 0.8916(8) 1.0293(10) 0.5771(9) 0.050(3) Uani 1 d . . . .
C35 C 0.8912(9) 0.9255(10) 0.5170(10) 0.058(3) Uani 1 d . . . .
H35 H 0.9067 0.8837 0.5446 0.070 Uiso 1 calc . . R .
C36 C 0.8683(9) 0.8840(9) 0.4182(9) 0.051(3) Uani 1 d . . . .
H36 H 0.8680 0.8147 0.3784 0.062 Uiso 1 calc . . R .
C37 C 1.0919(12) 1.1749(11) 0.2686(12) 0.073(4) Uani 1 d . . . U
C38 C 0.9959(9) 1.2151(9) 0.3079(8) 0.048(3) Uani 1 d . . . .
C39 C 0.9795(9) 1.3117(9) 0.3259(9) 0.057(3) Uani 1 d . . . .
H39 H 1.0281 1.3477 0.3106 0.069 Uiso 1 calc . . R .
C40 C 0.8944(8) 1.3583(7) 0.3659(8) 0.053(3) Uani 1 d B . D .
C41 C 0.8874(6) 1.4663(8) 0.3923(7) 0.059(3) Uani 1 d . . D U
C43 C 0.9235(12) 1.6336(9) 0.4235(8) 0.073(4) Uani 1 d . . D .
H43 H 0.9628 1.6900 0.4287 0.088 Uiso 0.786(12) calc B 1 R .
H43A H 0.9553 1.6944 0.4311 0.088 Uiso 0.214(12) calc B 2 R .
C44 C 0.8251(12) 1.6321(10) 0.4421(8) 0.085(5) Uani 1 d B . D .
H44 H 0.7882 1.6884 0.4621 0.102 Uiso 0.786(12) calc B 1 R .
H44A H 0.7813 1.6831 0.4622 0.102 Uiso 0.214(12) calc B 2 R .
C48 C 0.4951(9) 1.1418(10) 0.3914(9) 0.057(3) Uani 1 d . . . .
H48 H 0.4234 1.1364 0.3906 0.068 Uiso 1 calc A . R .
C49 C 0.5450(7) 1.0598(7) 0.3769(8) 0.050(3) Uani 1 d A . D U
C50 C 0.4990(7) 0.9665(9) 0.3709(9) 0.064(3) Uani 1 d . . D U
O1 O 0.7882(7) 0.6619(6) 0.0686(7) 0.076(3) Uani 1 d . . . .
O2 O 0.7206(6) 1.1165(6) 0.2057(6) 0.052(2) Uani 1 d . . . .
O3 O 0.8337(7) 1.2427(6) 0.5348(6) 0.064(2) Uani 1 d . . . .
O4 O 0.9410(6) 1.1554(5) 0.3268(6) 0.052(2) Uani 1 d . . . .
O5 O 0.8217(6) 1.3155(5) 0.3833(6) 0.058(2) Uani 1 d . . . .
O6 O 0.6372(7) 1.2511(6) 0.4042(6) 0.066(2) Uani 1 d . . . .
O7 O 0.6424(6) 1.0566(6) 0.3640(6) 0.057(2) Uani 1 d . . . U
N3 N 0.7537(7) 0.9531(6) 0.1560(6) 0.042(2) Uani 1 d A . . .
N4 N 0.7885(7) 0.9777(6) 0.2487(6) 0.040(2) Uani 1 d . . . .
N5 N 0.8436(6) 1.0481(7) 0.4327(6) 0.043(2) Uani 1 d . . . .
F1 F 1.0681(7) 1.0798(8) 0.1884(7) 0.114(3) Uani 1 d . . . .
F2 F 1.1578(6) 1.1579(7) 0.3283(6) 0.098(3) Uani 1 d . . . U
F3 F 1.1444(7) 1.2269(8) 0.2361(8) 0.121(4) Uani 1 d . . . .
O8 O 0.7203(10) 0.2783(9) 0.1522(10) 0.108(4) Uani 1 d . . . .
H8 H 0.7183 0.2193 0.1420 0.161 Uiso 1 calc . . GR .
C54 C 0.632(2) 0.312(2) 0.177(2) 0.206(14) Uani 1 d . . . .
H54A H 0.5962 0.3228 0.1257 0.309 Uiso 1 calc . . GR .
H54B H 0.6446 0.3756 0.2358 0.309 Uiso 1 calc . . GR .
H54C H 0.5901 0.2641 0.1860 0.309 Uiso 1 calc . . GR .
N1 N 1.1092(9) 0.6687(8) -0.0467(9) 0.080(3) Uani 1 d D . . U
H1 H 1.1576 0.7041 -0.0548 0.096 Uiso 1 calc . . R .
C2 C 1.1247(14) 0.5654(12) -0.0675(13) 0.093(4) Uani 1 d . . . U
H2AA H 1.0572 0.5269 -0.0816 0.111 Uiso 0.50 calc C 1 R .
H2AB H 1.1620 0.5671 -0.0098 0.111 Uiso 0.50 calc C 1 R .
H2BC H 1.1981 0.5572 -0.0690 0.111 Uiso 0.50 calc C 2 R .
H2BD H 1.1035 0.5536 -0.0158 0.111 Uiso 0.50 calc C 2 R .
C1A C 1.186(4) 0.510(3) -0.154(3) 0.088(8) Uani 0.36(2) d D 1 . U
H1AA H 1.1598 0.5221 -0.2066 0.132 Uiso 0.36(2) calc D 1 GR .
H1AB H 1.1766 0.4382 -0.1751 0.132 Uiso 0.36(2) calc D 1 GR .
H1AC H 1.2582 0.5344 -0.1336 0.132 Uiso 0.36(2) calc D 1 GR .
C1B C 1.073(2) 0.500(2) -0.1488(19) 0.101(7) Uani 0.64(2) d D 2 . U
H1BA H 1.0088 0.4751 -0.1375 0.151 Uiso 0.64(2) calc D 2 GR .
H1BB H 1.1130 0.4441 -0.1801 0.151 Uiso 0.64(2) calc D 2 GR .
H1BC H 1.0582 0.5304 -0.1898 0.151 Uiso 0.64(2) calc D 2 GR .
C52 C 0.3861(14) 0.8416(13) 0.3749(12) 0.099(5) Uani 1 d . . . U
H52 H 0.3231 0.8110 0.3770 0.119 Uiso 0.644(12) calc A 1 R .
H52A H 0.3284 0.8049 0.3785 0.119 Uiso 0.356(12) calc A 2 R .
C51 C 0.4730(16) 0.8021(12) 0.3655(11) 0.094(5) Uani 1 d A . . .
H51 H 0.4797 0.7400 0.3641 0.113 Uiso 0.644(12) calc A 1 R .
H51A H 0.4882 0.7397 0.3597 0.113 Uiso 0.356(12) calc A 2 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
C47 C46 1.505(17) . ?
C47 C48 1.369(17) . ?
C47 O6 1.237(14) . ?
C46 F4A 1.34(3) . ?
C46 F5A 1.30(2) . ?
C46 F6A 1.32(3) . ?
C46 F4B 1.32(3) . ?
C46 F5B 1.30(3) . ?
C46 F6B 1.41(4) . ?
S1A C41 1.709(8) . ?
S1A C44 1.710(14) . ?
C42A H42A 0.9300 . ?
C42A C41 1.375(12) . ?
C42A C43 1.382(15) . ?
S1B C41 1.704(10) . ?
S1B C43 1.64(2) . ?
C42B H42B 0.9300 . ?
C42B C41 1.378(13) . ?
C42B C44 1.48(3) . ?
S2A C50 1.708(8) . ?
S2A C51 1.689(17) . ?
C53A H53A 0.9300 . ?
C53A C50 1.380(13) . ?
C53A C52 1.36(3) . ?
S2B C50 1.699(9) . ?
S2B C52 1.58(2) . ?
C53B H53B 0.9300 . ?
C53B C50 1.378(14) . ?
C53B C51 1.41(3) . ?
Yb1 C30 3.161(12) . ?
Yb1 O2 2.429(8) . ?
Yb1 O3 2.236(8) . ?
Yb1 O4 2.289(7) . ?
Yb1 O5 2.268(7) . ?
Yb1 O6 2.295(8) . ?
Yb1 O7 2.268(8) . ?
Yb1 N4 2.563(8) . ?
Yb1 N5 2.429(8) . ?
C3 C4 1.379(16) . ?
C3 C18 1.437(14) . ?
C3 N1 1.366(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.357(15) . ?
C5 C16 1.387(14) . ?
C5 O1 1.405(13) . ?
C6 C7 1.385(17) . ?
C6 C14 1.375(15) . ?
C6 O1 1.408(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.354(19) . ?
C8 N2 1.372(16) . ?
C8 C12 1.406(18) . ?
N2 H2 0.8600 . ?
N2 C9 1.43(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.50(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.544(18) . ?
C12 C13 1.391(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(17) . ?
C14 C15 1.488(16) . ?
C15 C16 1.522(15) . ?
C15 C20 1.531(14) . ?
C15 N3 1.520(14) . ?
C16 C17 1.347(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(15) . ?
C18 C19 1.471(17) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.372(16) . ?
C20 C25 1.371(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.358(16) . ?
C22 H22 0.9300 . ?
C22 C23 1.406(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(17) . ?
C24 H24 0.9300 . ?
C24 C25 1.420(14) . ?
C25 C26 1.438(15) . ?
C26 O2 1.236(12) . ?
C26 N3 1.362(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.455(14) . ?
C27 N4 1.295(12) . ?
C28 C36 1.406(13) . ?
C28 N5 1.332(12) . ?
C29 C30 1.409(15) . ?
C29 C34 1.398(14) . ?
C29 N5 1.395(13) . ?
C30 C31 1.372(16) . ?
C30 O3 1.321(13) . ?
C31 H31 0.9300 . ?
C31 C32 1.408(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.347(19) . ?
C33 H33 0.9300 . ?
C33 C34 1.423(18) . ?
C34 C35 1.394(16) . ?
C35 H35 0.9300 . ?
C35 C36 1.365(16) . ?
C36 H36 0.9300 . ?
C37 C38 1.480(17) . ?
C37 F1 1.384(17) . ?
C37 F2 1.323(15) . ?
C37 F3 1.313(14) . ?
C38 C39 1.372(15) . ?
C38 O4 1.275(13) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(14) . ?
C40 C41 1.482(12) . ?
C40 O5 1.238(11) . ?
C43 H43 0.9300 . ?
C43 H43A 0.9300 . ?
C43 C44 1.343(14) . ?
C44 H44 0.9300 . ?
C44 H44A 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.354(13) . ?
C49 C50 1.450(13) . ?
C49 O7 1.303(11) . ?
N3 N4 1.342(11) . ?
O8 H8 0.8200 . ?
O8 C54 1.30(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
N1 H1 0.8600 . ?
N1 C2 1.455(16) . ?
C2 H2AA 0.9700 . ?
C2 H2AB 0.9700 . ?
C2 H2BC 0.9700 . ?
C2 H2BD 0.9700 . ?
C2 C1A 1.55(4) . ?
C2 C1B 1.28(3) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C52 H52 0.9300 . ?
C52 H52A 0.9300 . ?
C52 C51 1.29(2) . ?
C51 H51 0.9300 . ?
C51 H51A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C48 C47 C46 118.7(13) . . ?
O6 C47 C46 114.0(13) . . ?
O6 C47 C48 127.2(11) . . ?
F4A C46 C47 111.3(15) . . ?
F4A C46 F6B 134.7(18) . . ?
F5A C46 C47 108.5(15) . . ?
F5A C46 F4A 107.3(18) . . ?
F5A C46 F6A 104.2(19) . . ?
F5A C46 F4B 134(2) . . ?
F5A C46 F5B 34.8(14) . . ?
F5A C46 F6B 79(2) . . ?
F6A C46 C47 115.7(18) . . ?
F6A C46 F4A 109.4(17) . . ?
F6A C46 F4B 75.4(16) . . ?
F6A C46 F6B 30.6(16) . . ?
F4B C46 C47 112.9(18) . . ?
F4B C46 F4A 38.2(14) . . ?
F4B C46 F6B 105(2) . . ?
F5B C46 C47 114.6(18) . . ?
F5B C46 F4A 73.4(18) . . ?
F5B C46 F6A 124(2) . . ?
F5B C46 F4B 106(2) . . ?
F5B C46 F6B 109(2) . . ?
F6B C46 C47 108.4(18) . . ?
C44 S1A C41 91.2(6) . . ?
C41 C42A H42A 122.2 . . ?
C41 C42A C43 115.6(15) . . ?
C43 C42A H42A 122.2 . . ?
C43 S1B C41 88.5(11) . . ?
C41 C42B H42B 121.2 . . ?
C41 C42B C44 118(2) . . ?
C44 C42B H42B 121.2 . . ?
C51 S2A C50 91.3(8) . . ?
C50 C53A H53A 120.9 . . ?
C52 C53A H53A 120.9 . . ?
C52 C53A C50 118(2) . . ?
C52 S2B C50 91.4(10) . . ?
C50 C53B H53B 119.5 . . ?
C50 C53B C51 121(3) . . ?
C51 C53B H53B 119.5 . . ?
O2 Yb1 C30 173.1(3) . . ?
O2 Yb1 N4 63.6(2) . . ?
O2 Yb1 N5 125.5(3) . . ?
O3 Yb1 C30 20.4(3) . . ?
O3 Yb1 O2 166.2(3) . . ?
O3 Yb1 O4 96.8(3) . . ?
O3 Yb1 O5 84.8(3) . . ?
O3 Yb1 O6 88.1(3) . . ?
O3 Yb1 O7 101.2(3) . . ?
O3 Yb1 N4 129.7(3) . . ?
O3 Yb1 N5 67.9(3) . . ?
O4 Yb1 C30 94.3(3) . . ?
O4 Yb1 O2 83.2(3) . . ?
O4 Yb1 O6 144.7(3) . . ?
O4 Yb1 N4 73.4(3) . . ?
O4 Yb1 N5 82.4(3) . . ?
O5 Yb1 C30 103.7(3) . . ?
O5 Yb1 O2 82.0(3) . . ?
O5 Yb1 O4 74.6(3) . . ?
O5 Yb1 O6 71.0(3) . . ?
O5 Yb1 O7 142.4(3) . . ?
O5 Yb1 N4 135.0(3) . . ?
O5 Yb1 N5 141.8(3) . . ?
O6 Yb1 C30 101.4(3) . . ?
O6 Yb1 O2 84.1(3) . . ?
O6 Yb1 N4 128.2(3) . . ?
O6 Yb1 N5 131.0(3) . . ?
O7 Yb1 C30 90.5(3) . . ?
O7 Yb1 O2 87.2(3) . . ?
O7 Yb1 O4 139.6(3) . . ?
O7 Yb1 O6 72.1(3) . . ?
O7 Yb1 N4 67.3(3) . . ?
O7 Yb1 N5 71.7(3) . . ?
N4 Yb1 C30 109.5(3) . . ?
N5 Yb1 C30 47.6(3) . . ?
N5 Yb1 N4 61.9(3) . . ?
C4 C3 C18 118.1(10) . . ?
N1 C3 C4 123.7(10) . . ?
N1 C3 C18 118.2(11) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(10) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C16 123.5(11) . . ?
C4 C5 O1 113.8(10) . . ?
C16 C5 O1 122.7(10) . . ?
C7 C6 O1 114.7(12) . . ?
C14 C6 C7 123.6(12) . . ?
C14 C6 O1 121.7(11) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(13) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 N2 122.4(15) . . ?
C7 C8 C12 118.7(12) . . ?
N2 C8 C12 118.8(14) . . ?
C8 N2 H2 119.3 . . ?
C8 N2 C9 121.4(16) . . ?
C9 N2 H2 119.3 . . ?
N2 C9 H9A 110.3 . . ?
N2 C9 H9B 110.3 . . ?
N2 C9 C10 107(2) . . ?
H9A C9 H9B 108.6 . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C8 C12 C11 122.0(13) . . ?
C13 C12 C8 118.5(13) . . ?
C13 C12 C11 119.5(14) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 C12 123.8(13) . . ?
C14 C13 H13 118.1 . . ?
C6 C14 C15 122.9(11) . . ?
C13 C14 C6 114.9(12) . . ?
C13 C14 C15 122.2(11) . . ?
C14 C15 C16 112.6(9) . . ?
C14 C15 C20 112.4(10) . . ?
C14 C15 N3 111.2(9) . . ?
C16 C15 C20 111.3(9) . . ?
N3 C15 C16 111.0(9) . . ?
N3 C15 C20 97.5(8) . . ?
C5 C16 C15 120.3(10) . . ?
C17 C16 C5 116.3(10) . . ?
C17 C16 C15 123.3(10) . . ?
C16 C17 H17 118.0 . . ?
C16 C17 C18 124.0(10) . . ?
C18 C17 H17 118.0 . . ?
C3 C18 C19 120.2(10) . . ?
C17 C18 C3 117.7(11) . . ?
C17 C18 C19 122.2(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C15 127.2(10) . . ?
C21 C20 C25 121.3(10) . . ?
C25 C20 C15 111.4(10) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(12) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(13) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(11) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 121.0 . . ?
C23 C24 C25 117.9(12) . . ?
C25 C24 H24 121.0 . . ?
C20 C25 C24 120.0(11) . . ?
C20 C25 C26 110.0(9) . . ?
C24 C25 C26 130.0(11) . . ?
O2 C26 C25 131.0(10) . . ?
O2 C26 N3 122.4(10) . . ?
N3 C26 C25 106.5(10) . . ?
C28 C27 H27 122.4 . . ?
N4 C27 H27 122.4 . . ?
N4 C27 C28 115.3(10) . . ?
C36 C28 C27 122.2(10) . . ?
N5 C28 C27 115.0(8) . . ?
N5 C28 C36 122.7(10) . . ?
C34 C29 C30 124.6(11) . . ?
N5 C29 C30 114.2(9) . . ?
N5 C29 C34 121.3(10) . . ?
C29 C30 Yb1 82.2(7) . . ?
C31 C30 Yb1 161.1(9) . . ?
C31 C30 C29 116.3(11) . . ?
O3 C30 Yb1 36.2(5) . . ?
O3 C30 C29 118.3(10) . . ?
O3 C30 C31 125.3(11) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(13) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.5(14) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.9(14) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 115.7(12) . . ?
C35 C34 C29 118.1(11) . . ?
C35 C34 C33 126.2(11) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(11) . . ?
C36 C35 H35 119.5 . . ?
C28 C36 H36 120.8 . . ?
C35 C36 C28 118.4(11) . . ?
C35 C36 H36 120.8 . . ?
F1 C37 C38 110.3(12) . . ?
F2 C37 C38 114.5(12) . . ?
F2 C37 F1 102.9(10) . . ?
F3 C37 C38 116.2(11) . . ?
F3 C37 F1 103.7(12) . . ?
F3 C37 F2 108.0(13) . . ?
C39 C38 C37 118.4(11) . . ?
O4 C38 C37 113.7(10) . . ?
O4 C38 C39 127.8(11) . . ?
C38 C39 H39 118.3 . . ?
C38 C39 C40 123.3(11) . . ?
C40 C39 H39 118.3 . . ?
C39 C40 C41 120.1(9) . . ?
O5 C40 C39 123.9(10) . . ?
O5 C40 C41 116.0(7) . . ?
C42A C41 S1A 109.2(10) . . ?
C42A C41 S1B 12.4(11) . . ?
C42A C41 C42B 97(2) . . ?
C42A C41 C40 131.8(10) . . ?
S1B C41 S1A 121.6(10) . . ?
C42B C41 S1A 12.0(15) . . ?
C42B C41 S1B 109.6(16) . . ?
C42B C41 C40 131.0(14) . . ?
C40 C41 S1A 119.0(6) . . ?
C40 C41 S1B 119.4(7) . . ?
C42A C43 S1B 14.8(7) . . ?
C42A C43 H43 124.8 . . ?
C42A C43 H43A 132.3 . . ?
S1B C43 H43 110.0 . . ?
S1B C43 H43A 117.4 . . ?
H43 C43 H43A 7.4 . . ?
C44 C43 C42A 110.3(13) . . ?
C44 C43 S1B 125.1(11) . . ?
C44 C43 H43 124.8 . . ?
C44 C43 H43A 117.4 . . ?
S1A C44 H44 123.2 . . ?
S1A C44 H44A 116.0 . . ?
C42B C44 S1A 14.4(10) . . ?
C42B C44 H44 137.6 . . ?
C42B C44 H44A 130.4 . . ?
C43 C44 S1A 113.6(10) . . ?
C43 C44 C42B 99.2(14) . . ?
C43 C44 H44 123.2 . . ?
C43 C44 H44A 130.4 . . ?
H44 C44 H44A 7.2 . . ?
C47 C48 H48 118.2 . . ?
C49 C48 C47 123.6(11) . . ?
C49 C48 H48 118.2 . . ?
C48 C49 C50 125.9(8) . . ?
O7 C49 C48 121.8(9) . . ?
O7 C49 C50 112.3(7) . . ?
C53A C50 S2A 105.9(13) . . ?
C53A C50 S2B 11.9(14) . . ?
C53A C50 C49 133.8(12) . . ?
S2B C50 S2A 117.5(9) . . ?
C53B C50 S2A 14.6(16) . . ?
C53B C50 C53A 92(2) . . ?
C53B C50 S2B 103.4(16) . . ?
C53B C50 C49 134.0(14) . . ?
C49 C50 S2A 120.2(6) . . ?
C49 C50 S2B 122.3(7) . . ?
C5 O1 C6 118.1(9) . . ?
C26 O2 Yb1 121.5(7) . . ?
C30 O3 Yb1 123.4(7) . . ?
C38 O4 Yb1 131.9(7) . . ?
C40 O5 Yb1 137.6(6) . . ?
C47 O6 Yb1 135.9(8) . . ?
C49 O7 Yb1 138.8(6) . . ?
C26 N3 C15 114.4(9) . . ?
N4 N3 C15 128.5(8) . . ?
N4 N3 C26 116.6(9) . . ?
C27 N4 Yb1 121.9(7) . . ?
C27 N4 N3 122.2(9) . . ?
N3 N4 Yb1 115.6(5) . . ?
C28 N5 Yb1 125.5(7) . . ?
C28 N5 C29 118.4(9) . . ?
C29 N5 Yb1 115.5(7) . . ?
C54 O8 H8 109.5 . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C3 N1 H1 118.4 . . ?
C3 N1 C2 123.1(12) . . ?
C2 N1 H1 118.4 . . ?
N1 C2 H2AA 108.8 . . ?
N1 C2 H2AB 108.8 . . ?
N1 C2 H2BC 109.2 . . ?
N1 C2 H2BD 109.2 . . ?
N1 C2 C1A 114.0(18) . . ?
H2AA C2 H2AB 107.7 . . ?
H2AA C2 H2BC 141.6 . . ?
H2AA C2 H2BD 63.8 . . ?
H2AB C2 H2BC 64.5 . . ?
H2AB C2 H2BD 46.2 . . ?
H2BC C2 H2BD 107.9 . . ?
C1A C2 H2AA 108.7 . . ?
C1A C2 H2AB 108.8 . . ?
C1A C2 H2BC 49.1 . . ?
C1A C2 H2BD 135.8 . . ?
C1B C2 N1 112.1(18) . . ?
C1B C2 H2AA 49.7 . . ?
C1B C2 H2AB 138.1 . . ?
C1B C2 H2BC 109.2 . . ?
C1B C2 H2BD 109.2 . . ?
C1B C2 C1A 62(2) . . ?
C2 C1A H1AA 109.5 . . ?
C2 C1A H1AB 109.5 . . ?
C2 C1A H1AC 109.5 . . ?
C2 C1B H1BA 109.5 . . ?
C2 C1B H1BB 109.5 . . ?
C2 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C53A C52 S2B 15.3(10) . . ?
C53A C52 H52 125.5 . . ?
C53A C52 H52A 133.1 . . ?
S2B C52 H52 110.3 . . ?
S2B C52 H52A 117.9 . . ?
H52 C52 H52A 7.9 . . ?
C51 C52 C53A 109.0(16) . . ?
C51 C52 S2B 124.2(14) . . ?
C51 C52 H52 125.5 . . ?
C51 C52 H52A 117.9 . . ?
S2A C51 H51 122.3 . . ?
S2A C51 H51A 114.4 . . ?
C53B C51 S2A 16.0(12) . . ?
C53B C51 H51 137.7 . . ?
C53B C51 H51A 130.1 . . ?
C52 C51 S2A 115.4(14) . . ?
C52 C51 C53B 99.9(18) . . ?
C52 C51 H51 122.3 . . ?
C52 C51 H51A 130.1 . . ?
H51 C51 H51A 8.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C47 C48 C49 C50 172.5(12) . . . . ?
C47 C48 C49 O7 -9.4(19) . . . . ?
C46 C47 C48 C49 -170.3(13) . . . . ?
C46 C47 O6 Yb1 175.6(9) . . . . ?
C42A C43 C44 S1A -0.2(6) . . . . ?
C42A C43 C44 C42B -0.2(5) . . . . ?
S1B C43 C44 S1A -0.2(7) . . . . ?
S1B C43 C44 C42B -0.2(6) . . . . ?
C53A C52 C51 S2A -4(3) . . . . ?
C53A C52 C51 C53B 0(4) . . . . ?
S2B C52 C51 S2A -2(3) . . . . ?
S2B C52 C51 C53B 2(4) . . . . ?
Yb1 C30 C31 C32 166(2) . . . . ?
C3 C4 C5 C16 4(2) . . . . ?
C3 C4 C5 O1 -175.2(11) . . . . ?
C3 N1 C2 C1A 145(2) . . . . ?
C3 N1 C2 C1B 77(2) . . . . ?
C4 C3 C18 C17 -2.1(18) . . . . ?
C4 C3 C18 C19 179.6(13) . . . . ?
C4 C3 N1 C2 6(2) . . . . ?
C4 C5 C16 C15 173.2(12) . . . . ?
C4 C5 C16 C17 -4.4(18) . . . . ?
C4 C5 O1 C6 -166.6(11) . . . . ?
C5 C16 C17 C18 2.0(18) . . . . ?
C6 C7 C8 N2 179.9(12) . . . . ?
C6 C7 C8 C12 3(2) . . . . ?
C6 C14 C15 C16 8.3(16) . . . . ?
C6 C14 C15 C20 134.9(12) . . . . ?
C6 C14 C15 N3 -116.9(12) . . . . ?
C7 C6 C14 C13 -4.3(19) . . . . ?
C7 C6 C14 C15 175.5(12) . . . . ?
C7 C6 O1 C5 172.7(11) . . . . ?
C7 C8 N2 C9 10(2) . . . . ?
C7 C8 C12 C11 174.1(13) . . . . ?
C7 C8 C12 C13 -4(2) . . . . ?
C8 N2 C9 C10 167.7(16) . . . . ?
C8 C12 C13 C14 2(2) . . . . ?
N2 C8 C12 C11 -3(2) . . . . ?
N2 C8 C12 C13 178.5(12) . . . . ?
C11 C12 C13 C14 -176.9(13) . . . . ?
C12 C8 N2 C9 -172.7(14) . . . . ?
C12 C13 C14 C6 2.5(19) . . . . ?
C12 C13 C14 C15 -177.2(11) . . . . ?
C13 C14 C15 C16 -172.0(11) . . . . ?
C13 C14 C15 C20 -45.3(15) . . . . ?
C13 C14 C15 N3 62.8(14) . . . . ?
C14 C6 C7 C8 2(2) . . . . ?
C14 C6 O1 C5 -9.4(17) . . . . ?
C14 C15 C16 C5 -3.1(15) . . . . ?
C14 C15 C16 C17 174.4(10) . . . . ?
C14 C15 C20 C21 -66.6(15) . . . . ?
C14 C15 C20 C25 112.6(11) . . . . ?
C14 C15 N3 C26 -112.3(10) . . . . ?
C14 C15 N3 N4 59.1(14) . . . . ?
C15 C16 C17 C18 -175.5(11) . . . . ?
C15 C20 C21 C22 177.5(12) . . . . ?
C15 C20 C25 C24 -177.3(10) . . . . ?
C15 C20 C25 C26 1.8(13) . . . . ?
C15 N3 N4 Yb1 -172.3(8) . . . . ?
C15 N3 N4 C27 1.8(16) . . . . ?
C16 C5 O1 C6 14.7(17) . . . . ?
C16 C15 C20 C21 60.8(16) . . . . ?
C16 C15 C20 C25 -120.0(10) . . . . ?
C16 C15 N3 C26 121.6(10) . . . . ?
C16 C15 N3 N4 -67.0(13) . . . . ?
C16 C17 C18 C3 1.1(19) . . . . ?
C16 C17 C18 C19 179.3(12) . . . . ?
C18 C3 C4 C5 0.0(19) . . . . ?
C18 C3 N1 C2 -173.2(13) . . . . ?
C20 C15 C16 C5 -130.4(11) . . . . ?
C20 C15 C16 C17 47.1(15) . . . . ?
C20 C15 N3 C26 5.3(11) . . . . ?
C20 C15 N3 N4 176.7(9) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C20 C25 C26 O2 179.4(11) . . . . ?
C20 C25 C26 N3 1.7(12) . . . . ?
C21 C20 C25 C24 1.9(17) . . . . ?
C21 C20 C25 C26 -179.0(11) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 C20 -0.6(17) . . . . ?
C23 C24 C25 C26 -179.5(12) . . . . ?
C24 C25 C26 O2 -2(2) . . . . ?
C24 C25 C26 N3 -179.3(11) . . . . ?
C25 C20 C21 C22 -1.6(19) . . . . ?
C25 C26 O2 Yb1 176.2(9) . . . . ?
C25 C26 N3 C15 -4.7(12) . . . . ?
C25 C26 N3 N4 -177.2(9) . . . . ?
C26 N3 N4 Yb1 -1.1(11) . . . . ?
C26 N3 N4 C27 173.1(10) . . . . ?
C27 C28 C36 C35 -177.6(11) . . . . ?
C27 C28 N5 Yb1 6.9(12) . . . . ?
C27 C28 N5 C29 177.8(9) . . . . ?
C28 C27 N4 Yb1 -2.2(12) . . . . ?
C28 C27 N4 N3 -176.0(9) . . . . ?
C29 C30 C31 C32 -2.3(19) . . . . ?
C29 C30 O3 Yb1 2.2(14) . . . . ?
C29 C34 C35 C36 0.6(17) . . . . ?
C30 Yb1 O2 C26 9(3) . . . . ?
C30 Yb1 O4 C38 -112.1(10) . . . . ?
C30 Yb1 O5 C40 92.8(12) . . . . ?
C30 Yb1 O6 C47 -87.5(12) . . . . ?
C30 Yb1 O7 C49 97.6(11) . . . . ?
C30 Yb1 N4 C27 5.3(9) . . . . ?
C30 Yb1 N4 N3 179.4(6) . . . . ?
C30 Yb1 N5 C28 176.1(9) . . . . ?
C30 Yb1 N5 C29 5.0(6) . . . . ?
C30 C29 C34 C33 -0.3(17) . . . . ?
C30 C29 C34 C35 -179.7(11) . . . . ?
C30 C29 N5 Yb1 -9.1(12) . . . . ?
C30 C29 N5 C28 179.1(9) . . . . ?
C30 C31 C32 C33 2(2) . . . . ?
C31 C30 O3 Yb1 -175.0(10) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C29 -0.4(19) . . . . ?
C32 C33 C34 C35 179.0(13) . . . . ?
C33 C34 C35 C36 -178.7(12) . . . . ?
C34 C29 C30 Yb1 -174.6(11) . . . . ?
C34 C29 C30 C31 1.6(17) . . . . ?
C34 C29 C30 O3 -175.9(10) . . . . ?
C34 C29 N5 Yb1 171.8(8) . . . . ?
C34 C29 N5 C28 0.0(15) . . . . ?
C34 C35 C36 C28 0.1(17) . . . . ?
C36 C28 N5 Yb1 -170.1(8) . . . . ?
C36 C28 N5 C29 0.8(15) . . . . ?
C37 C38 C39 C40 -177.6(13) . . . . ?
C37 C38 O4 Yb1 -173.5(9) . . . . ?
C38 C39 C40 C41 173.9(10) . . . . ?
C38 C39 C40 O5 -5(2) . . . . ?
C39 C38 O4 Yb1 11.4(18) . . . . ?
C39 C40 C41 S1A 171.1(9) . . . . ?
C39 C40 C41 C42A -8.6(16) . . . . ?
C39 C40 C41 S1B -8.6(14) . . . . ?
C39 C40 C41 C42B 171.0(9) . . . . ?
C39 C40 O5 Yb1 3(2) . . . . ?
C41 S1A C44 C42B 0.0(5) . . . . ?
C41 S1A C44 C43 0.1(5) . . . . ?
C41 C42A C43 S1B -180.0(8) . . . . ?
C41 C42A C43 C44 0.2(5) . . . . ?
C41 S1B C43 C42A 0.0(6) . . . . ?
C41 S1B C43 C44 0.2(6) . . . . ?
C41 C42B C44 S1A -180.0(8) . . . . ?
C41 C42B C44 C43 0.1(4) . . . . ?
C41 C40 O5 Yb1 -175.3(7) . . . . ?
C43 C42A C41 S1A -0.1(3) . . . . ?
C43 C42A C41 S1B 180.0(9) . . . . ?
C43 C42A C41 C42B -0.1(2) . . . . ?
C43 C42A C41 C40 179.6(11) . . . . ?
C43 S1B C41 S1A -0.1(4) . . . . ?
C43 S1B C41 C42A 0.0(7) . . . . ?
C43 S1B C41 C42B -0.1(3) . . . . ?
C43 S1B C41 C40 179.6(9) . . . . ?
C44 S1A C41 C42A 0.0(3) . . . . ?
C44 S1A C41 S1B 0.0(4) . . . . ?
C44 S1A C41 C42B 0.0(7) . . . . ?
C44 S1A C41 C40 -179.7(9) . . . . ?
C44 C42B C41 S1A 180.0(9) . . . . ?
C44 C42B C41 C42A 0.0(2) . . . . ?
C44 C42B C41 S1B 0.0(3) . . . . ?
C44 C42B C41 C40 -179.7(11) . . . . ?
C48 C47 C46 F4A 125(2) . . . . ?
C48 C47 C46 F5A -117.4(19) . . . . ?
C48 C47 C46 F6A -1(3) . . . . ?
C48 C47 C46 F4B 83(3) . . . . ?
C48 C47 C46 F5B -154(2) . . . . ?
C48 C47 C46 F6B -33(3) . . . . ?
C48 C47 O6 Yb1 0(2) . . . . ?
C48 C49 C50 S2A -178.0(10) . . . . ?
C48 C49 C50 C53A -3(3) . . . . ?
C48 C49 C50 S2B 1(2) . . . . ?
C48 C49 C50 C53B -172(4) . . . . ?
C48 C49 O7 Yb1 9.6(18) . . . . ?
C50 S2A C51 C53B -11(10) . . . . ?
C50 S2A C51 C52 2.8(15) . . . . ?
C50 C53A C52 S2B -169(14) . . . . ?
C50 C53A C52 C51 4(4) . . . . ?
C50 S2B C52 C53A 8(10) . . . . ?
C50 S2B C52 C51 0(2) . . . . ?
C50 C53B C51 S2A 164(15) . . . . ?
C50 C53B C51 C52 -3(6) . . . . ?
C50 C49 O7 Yb1 -172.1(8) . . . . ?
O1 C5 C16 C15 -8.2(17) . . . . ?
O1 C5 C16 C17 174.1(11) . . . . ?
O1 C6 C7 C8 179.6(12) . . . . ?
O1 C6 C14 C13 178.0(11) . . . . ?
O1 C6 C14 C15 -2.3(18) . . . . ?
O2 Yb1 C30 C29 -11(3) . . . . ?
O2 Yb1 C30 C31 180(2) . . . . ?
O2 Yb1 C30 O3 167(2) . . . . ?
O2 Yb1 O3 C30 -173.5(10) . . . . ?
O2 Yb1 O4 C38 74.4(10) . . . . ?
O2 Yb1 O5 C40 -83.1(12) . . . . ?
O2 Yb1 O6 C47 88.3(12) . . . . ?
O2 Yb1 O7 C49 -88.9(11) . . . . ?
O2 Yb1 N4 C27 -175.4(9) . . . . ?
O2 Yb1 N4 N3 -1.2(6) . . . . ?
O2 Yb1 N5 C28 -4.9(9) . . . . ?
O2 Yb1 N5 C29 -176.0(7) . . . . ?
O2 C26 N3 C15 177.4(10) . . . . ?
O2 C26 N3 N4 4.9(15) . . . . ?
O3 Yb1 C30 C29 -178.1(12) . . . . ?
O3 Yb1 C30 C31 13(2) . . . . ?
O3 Yb1 O2 C26 169.8(11) . . . . ?
O3 Yb1 O4 C38 -91.7(10) . . . . ?
O3 Yb1 O5 C40 100.6(12) . . . . ?
O3 Yb1 O6 C47 -103.0(12) . . . . ?
O3 Yb1 O7 C49 80.1(11) . . . . ?
O3 Yb1 N4 C27 8.9(10) . . . . ?
O3 Yb1 N4 N3 -176.9(6) . . . . ?
O3 Yb1 N5 C28 178.5(9) . . . . ?
O3 Yb1 N5 C29 7.4(7) . . . . ?
O3 C30 C31 C32 175.0(12) . . . . ?
O4 Yb1 C30 C29 -80.1(6) . . . . ?
O4 Yb1 C30 C31 111(3) . . . . ?
O4 Yb1 C30 O3 98.0(8) . . . . ?
O4 Yb1 O2 C26 78.7(8) . . . . ?
O4 Yb1 O3 C30 -84.0(8) . . . . ?
O4 Yb1 O5 C40 2.1(11) . . . . ?
O4 Yb1 O6 C47 157.8(11) . . . . ?
O4 Yb1 O7 C49 -165.1(10) . . . . ?
O4 Yb1 N4 C27 94.0(8) . . . . ?
O4 Yb1 N4 N3 -91.8(7) . . . . ?
O4 Yb1 N5 C28 -80.9(8) . . . . ?
O4 Yb1 N5 C29 108.0(7) . . . . ?
O4 C38 C39 C40 -3(2) . . . . ?
O5 Yb1 C30 C29 -155.2(6) . . . . ?
O5 Yb1 C30 C31 35(3) . . . . ?
O5 Yb1 C30 O3 22.8(9) . . . . ?
O5 Yb1 O2 C26 154.0(8) . . . . ?
O5 Yb1 O3 C30 -157.8(9) . . . . ?
O5 Yb1 O4 C38 -9.1(10) . . . . ?
O5 Yb1 O6 C47 171.9(13) . . . . ?
O5 Yb1 O7 C49 -15.9(13) . . . . ?
O5 Yb1 N4 C27 140.4(8) . . . . ?
O5 Yb1 N4 N3 -45.4(8) . . . . ?
O5 Yb1 N5 C28 -133.8(8) . . . . ?
O5 Yb1 N5 C29 55.1(9) . . . . ?
O5 C40 C41 S1A -10.1(14) . . . . ?
O5 C40 C41 C42A 170.3(8) . . . . ?
O5 C40 C41 S1B 170.2(8) . . . . ?
O5 C40 C41 C42B -10.2(16) . . . . ?
O6 C47 C46 F4A -51(2) . . . . ?
O6 C47 C46 F5A 66(2) . . . . ?
O6 C47 C46 F6A -177.1(19) . . . . ?
O6 C47 C46 F4B -93(2) . . . . ?
O6 C47 C46 F5B 29(3) . . . . ?
O6 C47 C46 F6B 151(2) . . . . ?
O6 C47 C48 C49 5(2) . . . . ?
O6 Yb1 C30 C29 131.7(6) . . . . ?
O6 Yb1 C30 C31 -38(3) . . . . ?
O6 Yb1 C30 O3 -50.2(9) . . . . ?
O6 Yb1 O2 C26 -134.4(8) . . . . ?
O6 Yb1 O3 C30 131.1(9) . . . . ?
O6 Yb1 O4 C38 4.7(12) . . . . ?
O6 Yb1 O5 C40 -169.6(12) . . . . ?
O6 Yb1 O7 C49 -4.2(11) . . . . ?
O6 Yb1 N4 C27 -117.9(8) . . . . ?
O6 Yb1 N4 N3 56.2(8) . . . . ?
O6 Yb1 N5 C28 112.1(8) . . . . ?
O6 Yb1 N5 C29 -59.0(8) . . . . ?
O7 Yb1 C30 C29 59.9(6) . . . . ?
O7 Yb1 C30 C31 -109(3) . . . . ?
O7 Yb1 C30 O3 -122.1(8) . . . . ?
O7 Yb1 O2 C26 -62.1(8) . . . . ?
O7 Yb1 O3 C30 59.7(9) . . . . ?
O7 Yb1 O4 C38 152.0(9) . . . . ?
O7 Yb1 O5 C40 -157.8(11) . . . . ?
O7 Yb1 O6 C47 -0.6(12) . . . . ?
O7 Yb1 N4 C27 -76.8(8) . . . . ?
O7 Yb1 N4 N3 97.4(7) . . . . ?
O7 Yb1 N5 C28 67.8(8) . . . . ?
O7 Yb1 N5 C29 -103.3(7) . . . . ?
O7 C49 C50 S2A 3.8(15) . . . . ?
O7 C49 C50 C53A 178(3) . . . . ?
O7 C49 C50 S2B -177.6(14) . . . . ?
O7 C49 C50 C53B 10(4) . . . . ?
N3 C15 C16 C5 122.2(11) . . . . ?
N3 C15 C16 C17 -60.3(14) . . . . ?
N3 C15 C20 C21 176.8(12) . . . . ?
N3 C15 C20 C25 -4.0(11) . . . . ?
N3 C26 O2 Yb1 -6.4(14) . . . . ?
N4 Yb1 C30 C29 -6.2(7) . . . . ?
N4 Yb1 C30 C31 -175(3) . . . . ?
N4 Yb1 C30 O3 171.9(8) . . . . ?
N4 Yb1 O2 C26 3.9(8) . . . . ?
N4 Yb1 O3 C30 -9.9(10) . . . . ?
N4 Yb1 O4 C38 138.8(10) . . . . ?
N4 Yb1 O5 C40 -44.0(13) . . . . ?
N4 Yb1 O6 C47 39.0(13) . . . . ?
N4 Yb1 O7 C49 -151.4(11) . . . . ?
N4 Yb1 N5 C28 -5.7(7) . . . . ?
N4 Yb1 N5 C29 -176.8(8) . . . . ?
N4 C27 C28 C36 174.3(10) . . . . ?
N4 C27 C28 N5 -2.7(14) . . . . ?
N5 Yb1 C30 C29 -4.5(6) . . . . ?
N5 Yb1 C30 C31 -174(3) . . . . ?
N5 Yb1 C30 O3 173.6(10) . . . . ?
N5 Yb1 O2 C26 3.1(9) . . . . ?
N5 Yb1 O3 C30 -5.1(8) . . . . ?
N5 Yb1 O4 C38 -158.3(10) . . . . ?
N5 Yb1 O5 C40 57.1(13) . . . . ?
N5 Yb1 O6 C47 -44.8(13) . . . . ?
N5 Yb1 O7 C49 142.1(11) . . . . ?
N5 Yb1 N4 C27 3.9(7) . . . . ?
N5 Yb1 N4 N3 178.1(8) . . . . ?
N5 C28 C36 C35 -0.8(16) . . . . ?
N5 C29 C30 Yb1 6.3(8) . . . . ?
N5 C29 C30 C31 -177.5(11) . . . . ?
N5 C29 C30 O3 5.1(15) . . . . ?
N5 C29 C34 C33 178.7(11) . . . . ?
N5 C29 C34 C35 -0.7(16) . . . . ?
F1 C37 C38 C39 -130.5(12) . . . . ?
F1 C37 C38 O4 53.9(15) . . . . ?
F2 C37 C38 C39 114.1(13) . . . . ?
F2 C37 C38 O4 -61.5(17) . . . . ?
F3 C37 C38 C39 -13(2) . . . . ?
F3 C37 C38 O4 171.5(12) . . . . ?
N1 C3 C4 C5 -179.4(13) . . . . ?
N1 C3 C18 C17 177.2(12) . . . . ?
N1 C3 C18 C19 -1.0(19) . . . . ?
C52 C53A C50 S2A -2(4) . . . . ?
C52 C53A C50 S2B 167(16) . . . . ?
C52 C53A C50 C53B -5(4) . . . . ?
C52 C53A C50 C49 -177(2) . . . . ?
C52 S2B C50 S2A 2.4(17) . . . . ?
C52 S2B C50 C53A -10(12) . . . . ?
C52 S2B C50 C53B -2(3) . . . . ?
C52 S2B C50 C49 -176.3(12) . . . . ?
C51 S2A C50 C53A 0(2) . . . . ?
C51 S2A C50 S2B -3.1(14) . . . . ?
C51 S2A C50 C53B 12(11) . . . . ?
C51 S2A C50 C49 175.6(11) . . . . ?
C51 C53B C50 S2A -162(16) . . . . ?
C51 C53B C50 C53A 5(5) . . . . ?
C51 C53B C50 S2B 3(6) . . . . ?
C51 C53B C50 C49 177(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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1400473'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-07-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H40 Dy F6 N5 O7 S2, C H4 O, 0.5(H2 O)'
_chemical_formula_sum            'C53 H45 Dy F6 N5 O8.50 S2'
_chemical_formula_weight         1228.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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                   13.001(3)
_cell_length_b                   14.9878(17)
_cell_length_c                   15.6387(19)
_cell_angle_alpha                117.175(2)
_cell_angle_beta                 95.878(3)
_cell_angle_gamma                92.955(3)
_cell_volume                     2680.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.32
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.7784
_exptl_absorpt_correction_T_min  0.7072
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27582
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8111
_reflns_number_total             9269
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.736
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         9269
_refine_ls_number_restraints     1469
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0669P)²+0.3426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1048
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C49B-C51
 1.35 with sigma of 0.02
 O8-C49
 1.35 with sigma of 0.0001
 C12-S2A \\sim C12-S2B \\sim C4-S1A \\sim C4-S1B
 with sigma of 0.01
 C12-C11A \\sim C12-C11B \\sim C4-C1A \\sim C4-C1B
 with sigma of 0.01
 C5-S1A \\sim C5-S1B \\sim C13-S2A \\sim C13-S2B
 with sigma of 0.01
 C5-C1A \\sim C5-C1B \\sim C13-C11A \\sim C13-C11B
 with sigma of 0.01
3. Restrained planarity
 C4, C1A, C1B, C2, C3, S1A, S1B
 with sigma of 0.01
 C12, C9, C10, S2A, S2B, C11A, C11B
 with sigma of 0.01
4. Rigid bond restraints
 C4, S1A, S1B, C1A, C1B, C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C12, S2A, S2B, C11A, C11B, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C7, C8, F4A, F5A, F6A, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
C52 \\sim C54 \\sim N2: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C1A \\sim C1B \\sim C11A \\sim C11B \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim
C6 \\sim C9 \\sim C10 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim
C52 \\sim C54 \\sim C7 \\sim C8 \\sim C49A \\sim C49B \\sim C50 \\sim C51 \\sim
C49: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C4 \\sim S1A \\sim S1B \\sim C1A \\sim C1B \\sim C2 \\sim C3: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C12 \\sim S2A \\sim S2B \\sim C11A \\sim C11B \\sim C9 \\sim C10: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C7 \\sim C8 \\sim F4A \\sim F5A \\sim F6A \\sim F4B \\sim F5B \\sim F6B: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.001 and sigma for terminal atoms of 0.002
6. Same fragment restrains
{C15, C16, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C7, C8, F4A, F5A, F6A}
7. Others
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
 Sof(S1B)=Sof(C1B)=Sof(H1B)=Sof(H2B)=Sof(H3B)=1-FVAR(2)
 Sof(S1A)=Sof(C1A)=Sof(H1A)=Sof(H2A)=Sof(H3A)=FVAR(2)
 Sof(S2B)=Sof(C11B)=Sof(H11B)=Sof(H9B)=Sof(H10A)=1-FVAR(3)
 Sof(S2A)=Sof(C11A)=Sof(H11A)=Sof(H9A)=Sof(H10)=FVAR(3)
 Fixed Sof: H1AA(0.5) H1BB(0.5) C49A(0.5) H49A(0.5) H49B(0.5) C49B(0.5)
 H49C(0.5) H49D(0.5) C50(0.5) H50A(0.5) H50B(0.5) H50C(0.5) C51(0.5) H51A(0.5)
 H51B(0.5) H51C(0.5) O9(0.5) H9C(0.5) H9D(0.5)
8.a Free rotating group:
 O9(H9C,H9D)
8.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C49A(H49A,H49B), C49B(H49C,H49D)
8.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1B(H1B), C11A(H11A), C11B(H11B), C2(H2A), C2(H2B), C3(H3A),
 C3(H3B), C6(H6), C9(H9A), C9(H9B), C10(H10), C10(H10A), C14(H14), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C29(H29), C30(H30), C31(H31),
  C32(H32), C37(H37), C40(H40), C44(H44), C47(H47), N1(H1AA), N1(H1BB), N2(H2)
8.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C42(H42A,H42B,H42C), C54(H54A,H54B,H54C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C49(H49E,H49F,H49G)
8.e Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
S1A S 0.42870(18) 0.62911(16) 0.64380(15) 0.0635(8) Uani 0.681(7) d A 1 D U
C1A C 0.6059(8) 0.5653(10) 0.6188(3) 0.071(2) Uani 0.681(7) d A 1 D U
H1A H 0.6605 0.5256 0.6098 0.085 Uiso 0.681(7) calc A 1 R .
S1B S 0.6301(4) 0.5540(6) 0.6149(3) 0.0745(19) Uani 0.319(7) d A 2 D U
C1B C 0.4623(16) 0.6252(7) 0.6400(3) 0.067(3) Uani 0.319(7) d A 2 D U
H1B H 0.3930 0.6330 0.6487 0.080 Uiso 0.319(7) calc A 2 R .
S2A S 0.22294(14) -0.01755(11) 0.57373(15) 0.0747(7) Uani 0.896(6) d B 1 D U
C11A C 0.0371(7) -0.0433(5) 0.6037(3) 0.0600(15) Uani 0.896(6) d B 1 D U
H11A H -0.0301 -0.0322 0.6187 0.072 Uiso 0.896(6) calc B 1 R .
S2B S 0.0057(10) -0.0400(9) 0.6107(5) 0.064(3) Uani 0.104(6) d B 2 D U
C11B C 0.1907(18) -0.0291(16) 0.5777(4) 0.064(3) Uani 0.104(6) d B 2 D U
H11B H 0.2542 -0.0028 0.5713 0.077 Uiso 0.104(6) calc B 2 R .
Dy1 Dy 0.218710(14) 0.337880(13) 0.625670(13) 0.03770(9) Uani 1 d A . . .
C2 C 0.6136(5) 0.6638(5) 0.6237(4) 0.0829(15) Uani 1 d . . . U
H2A H 0.6732 0.6965 0.6180 0.100 Uiso 0.681(7) calc A 1 R .
H2B H 0.6692 0.7020 0.6189 0.100 Uiso 0.319(7) calc A 2 R .
C3 C 0.5255(5) 0.6996(5) 0.6373(4) 0.0736(13) Uani 1 d A . . U
H3A H 0.5169 0.7633 0.6432 0.088 Uiso 0.681(7) calc A 1 R .
H3B H 0.5086 0.7617 0.6437 0.088 Uiso 0.319(7) calc A 2 R .
C4 C 0.5046(3) 0.5368(4) 0.6295(3) 0.0567(10) Uani 1 d . . D U
C5 C 0.4565(3) 0.4438(3) 0.6254(3) 0.0491(10) Uani 1 d A . D U
C6 C 0.5085(4) 0.3608(4) 0.6061(3) 0.0564(11) Uani 1 d . . . U
H6 H 0.5798 0.3659 0.6046 0.068 Uiso 1 calc A . R .
C9 C 0.1736(5) -0.1308(4) 0.5585(3) 0.0717(13) Uani 1 d . . . U
H9A H 0.2117 -0.1860 0.5392 0.086 Uiso 0.896(6) calc B 1 R .
H9B H 0.2183 -0.1808 0.5389 0.086 Uiso 0.104(6) calc B 2 R .
C10 C 0.0763(5) -0.1354(4) 0.5761(3) 0.0651(12) Uani 1 d B . . U
H10 H 0.0392 -0.1930 0.5707 0.078 Uiso 0.896(6) calc B 1 R .
H10A H 0.0460 -0.1967 0.5684 0.078 Uiso 0.104(6) calc B 2 R .
C12 C 0.1089(3) 0.0310(3) 0.6067(3) 0.0511(9) Uani 1 d . . D U
C13 C 0.1016(4) 0.1379(3) 0.6325(3) 0.0485(9) Uani 1 d B . D U
C14 C 0.0141(4) 0.1839(4) 0.6733(4) 0.0548(10) Uani 1 d . . . U
H14 H -0.0343 0.1478 0.6889 0.066 Uiso 1 calc B . R .
C15 C -0.0013(4) 0.2793(3) 0.6901(3) 0.0484(10) Uani 1 d B . D U
C16 C -0.0991(4) 0.3215(4) 0.7337(4) 0.0610(12) Uani 1 d . . D U
F1 F -0.0760(3) 0.4113(3) 0.8120(3) 0.1037(13) Uani 1 d B . D .
F2 F -0.1635(3) 0.3385(3) 0.6731(3) 0.0884(10) Uani 1 d B . D .
F3 F -0.1523(3) 0.2628(3) 0.7594(4) 0.1161(17) Uani 1 d B . D .
C17 C 0.1336(4) 0.3106(4) 0.4149(3) 0.0491(10) Uani 1 d A . . U
C18 C 0.1054(4) 0.2685(4) 0.3155(4) 0.0625(12) Uani 1 d . . . U
H18 H 0.1022 0.1990 0.2777 0.075 Uiso 1 calc . . R .
C19 C 0.0815(4) 0.3288(4) 0.2708(4) 0.0662(12) Uani 1 d . . . U
H19 H 0.0637 0.2979 0.2037 0.079 Uiso 1 calc . . R .
C20 C 0.0831(4) 0.4304(4) 0.3212(3) 0.0584(11) Uani 1 d . . . U
H20 H 0.0683 0.4682 0.2890 0.070 Uiso 1 calc . . R .
C21 C 0.1075(4) 0.4779(4) 0.4230(3) 0.0482(9) Uani 1 d . . . U
C22 C 0.1312(3) 0.4174(3) 0.4692(3) 0.0416(8) Uani 1 d . . . U
C23 C 0.1093(4) 0.5819(3) 0.4842(3) 0.0486(9) Uani 1 d . . . U
H23 H 0.0940 0.6248 0.4576 0.058 Uiso 1 calc . . R .
C24 C 0.1334(3) 0.6205(3) 0.5824(3) 0.0447(9) Uani 1 d . . . U
H24 H 0.1352 0.6894 0.6229 0.054 Uiso 1 calc . . R .
C25 C 0.1555(3) 0.5546(3) 0.6217(3) 0.0386(8) Uani 1 d . . . U
C26 C 0.1845(3) 0.5910(3) 0.7259(3) 0.0381(8) Uani 1 d . . . U
H26 H 0.1841 0.6583 0.7708 0.046 Uiso 1 calc . . R .
C27 C 0.2824(3) 0.4744(3) 0.8620(3) 0.0412(8) Uani 1 d A . . U
C28 C 0.3224(4) 0.5186(3) 0.9647(3) 0.0463(9) Uani 1 d . . . U
C29 C 0.3665(4) 0.4732(4) 1.0177(3) 0.0563(10) Uani 1 d . . . U
H29 H 0.3753 0.4049 0.9885 0.068 Uiso 1 calc . . R .
C30 C 0.3962(5) 0.5348(5) 1.1156(4) 0.0697(13) Uani 1 d . . . U
H30 H 0.4254 0.5072 1.1537 0.084 Uiso 1 calc . . R .
C31 C 0.3843(5) 0.6338(5) 1.1577(4) 0.0775(14) Uani 1 d . . . U
H31 H 0.4058 0.6724 1.2241 0.093 Uiso 1 calc . . R .
C32 C 0.3407(4) 0.6810(4) 1.1053(4) 0.0631(11) Uani 1 d . . . U
H32 H 0.3330 0.7495 1.1351 0.076 Uiso 1 calc . . R .
C33 C 0.3100(4) 0.6208(3) 1.0077(3) 0.0472(9) Uani 1 d . . . U
C34 C 0.2637(4) 0.6530(3) 0.9343(3) 0.0446(8) Uani 1 d . . . U
C35 C -0.0932(5) 0.6344(5) 1.0309(6) 0.0799(16) Uani 1 d . . . U
H35A H -0.0739 0.5690 1.0184 0.120 Uiso 1 calc . . GR .
H35B H -0.1575 0.6268 0.9909 0.120 Uiso 1 calc . . GR .
H35C H -0.1017 0.6720 1.0980 0.120 Uiso 1 calc . . GR .
C36 C -0.0079(4) 0.6909(3) 1.0077(4) 0.0526(10) Uani 1 d . . . U
C37 C 0.0829(4) 0.6500(3) 0.9802(3) 0.0499(9) Uani 1 d . . . U
H37 H 0.0914 0.5871 0.9764 0.060 Uiso 1 calc . . R .
C38 C 0.1624(4) 0.6973(3) 0.9580(3) 0.0442(8) Uani 1 d . . . U
C39 C 0.3403(4) 0.7233(3) 0.9207(3) 0.0480(9) Uani 1 d . . . U
C40 C 0.4432(4) 0.7061(4) 0.9103(3) 0.0552(10) Uani 1 d . . . U
H40 H 0.4656 0.6495 0.9133 0.066 Uiso 1 calc . . R .
C41 C 0.5145(4) 0.7672(4) 0.8958(4) 0.0661(12) Uani 1 d . . . U
C42 C 0.6264(5) 0.7440(6) 0.8886(5) 0.0865(17) Uani 1 d . . . U
H42A H 0.6712 0.7962 0.9432 0.130 Uiso 1 calc . . GR .
H42B H 0.6457 0.7407 0.8296 0.130 Uiso 1 calc . . GR .
H42C H 0.6333 0.6804 0.8883 0.130 Uiso 1 calc . . GR .
C43 C 0.4800(5) 0.8521(4) 0.8873(4) 0.0677(13) Uani 1 d . . . U
C44 C 0.3792(5) 0.8725(4) 0.9005(4) 0.0661(12) Uani 1 d . . . U
H44 H 0.3563 0.9290 0.8979 0.079 Uiso 1 calc . . R .
C45 C 0.3107(4) 0.8094(4) 0.9178(3) 0.0545(10) Uani 1 d . . . U
C46 C 0.1449(4) 0.7879(3) 0.9596(3) 0.0503(9) Uani 1 d . . . U
C47 C 0.0554(4) 0.8325(4) 0.9886(4) 0.0567(10) Uani 1 d . . . U
H47 H 0.0465 0.8943 0.9902 0.068 Uiso 1 calc . . R .
C48 C -0.0209(4) 0.7863(4) 1.0153(4) 0.0532(10) Uani 1 d D . . U
C52 C 0.5201(7) 0.9926(6) 0.8509(6) 0.0997(19) Uani 1 d . . . U
H52A H 0.5083 1.0505 0.9099 0.120 Uiso 1 calc . . R .
H52B H 0.4566 0.9705 0.8049 0.120 Uiso 1 calc . . R .
C54 C 0.6045(12) 1.0194(10) 0.8103(10) 0.190(5) Uani 1 d . . . U
H54A H 0.5911 0.9826 0.7407 0.285 Uiso 1 calc . . GR .
H54B H 0.6685 1.0029 0.8329 0.285 Uiso 1 calc . . GR .
H54C H 0.6097 1.0905 0.8303 0.285 Uiso 1 calc . . GR .
N1 N -0.1097(4) 0.8293(3) 1.0448(4) 0.0742(13) Uani 1 d . . . .
H1AA H -0.1639 0.7930 1.0434 0.089 Uiso 0.50 calc C 1 R .
H1BB H -0.1526 0.7949 1.0598 0.089 Uiso 0.50 calc C 2 R .
N2 N 0.5483(5) 0.9134(4) 0.8714(4) 0.0931(18) Uani 1 d . . . U
H2 H 0.6128 0.9034 0.8741 0.112 Uiso 1 calc . . R .
N3 N 0.2465(3) 0.5499(2) 0.8454(2) 0.0363(7) Uani 1 d . . . .
N4 N 0.2105(2) 0.5247(2) 0.7516(2) 0.0331(7) Uani 1 d . . . .
N5 N 0.1545(2) 0.4565(2) 0.5664(2) 0.0355(7) Uani 1 d . . . .
O1 O 0.1746(3) 0.1825(2) 0.6172(3) 0.0560(8) Uani 1 d . . . .
O2 O 0.0534(2) 0.3404(2) 0.6733(2) 0.0494(7) Uani 1 d . . . .
O3 O 0.3652(3) 0.2490(2) 0.5920(3) 0.0626(9) Uani 1 d . . . .
O4 O 0.3604(2) 0.4446(2) 0.6366(2) 0.0513(7) Uani 1 d . . . .
O5 O 0.1622(3) 0.2617(2) 0.4634(2) 0.0506(7) Uani 1 d . . . .
O6 O 0.2794(3) 0.3864(2) 0.7970(2) 0.0471(7) Uani 1 d . . . .
O7 O 0.2129(3) 0.8405(3) 0.9322(3) 0.0718(10) Uani 1 d . . . .
C7 C 0.4569(4) 0.2690(4) 0.5886(3) 0.0531(10) Uani 1 d A . D U
C8 C 0.5191(5) 0.1776(5) 0.5592(5) 0.0794(14) Uani 1 d . . D U
F4A F 0.5034(8) 0.1322(7) 0.6141(7) 0.112(2) Uani 0.734(13) d A 1 D U
F5A F 0.4912(9) 0.1144(7) 0.4695(5) 0.120(3) Uani 0.734(13) d A 1 D U
F6A F 0.6211(4) 0.2015(6) 0.5745(9) 0.123(3) Uani 0.734(13) d A 1 D U
F4B F 0.558(2) 0.1604(19) 0.6250(19) 0.108(5) Uani 0.266(13) d A 2 . U
F5B F 0.4573(19) 0.0890(16) 0.499(2) 0.114(6) Uani 0.266(13) d A 2 . U
F6B F 0.589(2) 0.1754(17) 0.502(2) 0.117(5) Uani 0.266(13) d A 2 . U
C49A C -0.1114(11) 0.9387(11) 1.0789(11) 0.067(3) Uani 0.50 d D 1 . U
H49A H -0.0803 0.9522 1.0317 0.080 Uiso 0.50 calc D 1 R .
H49B H -0.1844 0.9479 1.0704 0.080 Uiso 0.50 calc D 1 R .
C49B C -0.1414(11) 0.9222(12) 1.0543(10) 0.068(3) Uani 0.50 d D 2 D U
H49C H -0.1909 0.9090 0.9980 0.082 Uiso 0.50 calc D 2 R .
H49D H -0.0814 0.9642 1.0555 0.082 Uiso 0.50 calc D 2 R .
C50 C -0.0789(12) 1.0010(10) 1.1493(9) 0.081(3) Uani 0.50 d D 1 . U
H50A H -0.0057 1.0150 1.1506 0.122 Uiso 0.50 calc D 1 GR .
H50B H -0.0897 0.9831 1.1996 0.122 Uiso 0.50 calc D 1 GR .
H50C H -0.1127 1.0599 1.1596 0.122 Uiso 0.50 calc D 1 GR .
C51 C -0.1896(12) 0.9779(11) 1.1431(10) 0.096(4) Uani 0.50 d D 2 D U
H51A H -0.2584 0.9459 1.1347 0.144 Uiso 0.50 calc D 2 GR .
H51B H -0.1935 1.0462 1.1547 0.144 Uiso 0.50 calc D 2 GR .
H51C H -0.1482 0.9777 1.1975 0.144 Uiso 0.50 calc D 2 GR .
O8 O 0.7189(6) 0.7815(6) 0.1535(5) 0.134(2) Uiso 1 d . . D .
H8 H 0.7273 0.7335 0.1643 0.201 Uiso 1 calc . . GR .
O9 O 0.7700(9) 0.9240(9) 0.6409(8) 0.100(3) Uiso 0.50 d . . . .
H9C H 0.8336 0.9143 0.6470 0.150 Uiso 0.50 d . . G .
H9D H 0.7624 0.9602 0.6123 0.150 Uiso 0.50 d . . G .
C49 C 0.6280(11) 0.8169(17) 0.1812(17) 0.288(11) Uiso 1 d . . D U
H49E H 0.5724 0.7631 0.1489 0.432 Uiso 1 calc . . GR .
H49F H 0.6156 0.8697 0.1642 0.432 Uiso 1 calc . . GR .
H49G H 0.6316 0.8429 0.2502 0.432 Uiso 1 calc . . GR .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A C3 1.643(6) . ?
S1A C4 1.685(5) . ?
C1A H1A 0.9300 . ?
C1A C2 1.440(16) . ?
C1A C4 1.414(10) . ?
S1B C2 1.615(11) . ?
S1B C4 1.693(5) . ?
C1B H1B 0.9300 . ?
C1B C3 1.370(18) . ?
C1B C4 1.406(10) . ?
S2A C9 1.684(5) . ?
S2A C12 1.709(4) . ?
C11A H11A 0.9300 . ?
C11A C10 1.388(9) . ?
C11A C12 1.397(8) . ?
S2B C10 1.647(17) . ?
S2B C12 1.693(8) . ?
C11B H11B 0.9300 . ?
C11B C9 1.41(2) . ?
C11B C12 1.406(11) . ?
Dy1 N4 2.602(3) . ?
Dy1 N5 2.493(3) . ?
Dy1 O1 2.310(3) . ?
Dy1 O2 2.342(3) . ?
Dy1 O3 2.346(3) . ?
Dy1 O4 2.315(3) . ?
Dy1 O5 2.273(3) . ?
Dy1 O6 2.460(3) . ?
C2 H2A 0.9300 . ?
C2 H2B 0.9300 . ?
C2 C3 1.286(10) . ?
C3 H3A 0.9300 . ?
C3 H3B 0.9300 . ?
C4 C5 1.470(6) . ?
C5 C6 1.371(7) . ?
C5 O4 1.279(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(7) . ?
C9 H9A 0.9300 . ?
C9 H9B 0.9300 . ?
C9 C10 1.326(8) . ?
C10 H10 0.9300 . ?
C10 H10A 0.9300 . ?
C12 C13 1.473(6) . ?
C13 C14 1.416(7) . ?
C13 O1 1.237(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.360(6) . ?
C15 C16 1.533(7) . ?
C15 O2 1.268(5) . ?
C16 F1 1.333(6) . ?
C16 F2 1.321(6) . ?
C16 F3 1.316(5) . ?
C17 C18 1.382(7) . ?
C17 C22 1.433(6) . ?
C17 O5 1.315(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.402(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.354(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.407(7) . ?
C21 C22 1.421(6) . ?
C21 C23 1.406(7) . ?
C22 N5 1.348(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.365(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.407(5) . ?
C25 C26 1.461(6) . ?
C25 N5 1.321(5) . ?
C26 H26 0.9300 . ?
C26 N4 1.278(5) . ?
C27 C28 1.452(6) . ?
C27 N3 1.366(5) . ?
C27 O6 1.239(5) . ?
C28 C29 1.393(6) . ?
C28 C33 1.389(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.345(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.405(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(7) . ?
C33 C34 1.518(6) . ?
C34 C38 1.510(6) . ?
C34 C39 1.512(6) . ?
C34 N3 1.519(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C36 1.531(7) . ?
C36 C37 1.376(7) . ?
C36 C48 1.401(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(6) . ?
C38 C46 1.377(6) . ?
C39 C40 1.388(7) . ?
C39 C45 1.385(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.375(7) . ?
C41 C42 1.518(9) . ?
C41 C43 1.429(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.375(9) . ?
C43 N2 1.365(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.399(7) . ?
C45 O7 1.380(7) . ?
C46 C47 1.384(7) . ?
C46 O7 1.380(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.383(7) . ?
C48 N1 1.370(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C54 1.448(14) . ?
C52 N2 1.419(10) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
N1 H1AA 0.8600 . ?
N1 H1BB 0.8600 . ?
N1 C49A 1.476(16) . ?
N1 C49B 1.419(18) . ?
N2 H2 0.8600 . ?
N3 N4 1.360(4) . ?
O3 C7 1.227(6) . ?
C7 C8 1.535(7) . ?
C8 F4A 1.340(10) . ?
C8 F5A 1.282(9) . ?
C8 F6A 1.324(8) . ?
C8 F4B 1.24(2) . ?
C8 F5B 1.37(2) . ?
C8 F6B 1.33(2) . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C49A C50 1.090(17) . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?
C49B C51 1.480(15) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
O8 H8 0.8200 . ?
O8 C49 1.3500(3) . ?
O9 H9C 0.8499 . ?
O9 H9D 0.8498 . ?
C49 H49E 0.9600 . ?
C49 H49F 0.9600 . ?
C49 H49G 0.9600 . ?

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
C3 S1A C4 91.6(3) . . ?
C2 C1A H1A 124.4 . . ?
C4 C1A H1A 124.4 . . ?
C4 C1A C2 111.1(10) . . ?
C2 S1B C4 90.7(4) . . ?
C3 C1B H1B 120.7 . . ?
C3 C1B C4 118.6(15) . . ?
C4 C1B H1B 120.7 . . ?
C9 S2A C12 90.7(3) . . ?
C10 C11A H11A 123.5 . . ?
C10 C11A C12 113.0(7) . . ?
C12 C11A H11A 123.5 . . ?
C10 S2B C12 88.1(7) . . ?
C9 C11B H11B 121.1 . . ?
C12 C11B H11B 121.1 . . ?
C12 C11B C9 118(2) . . ?
N5 Dy1 N4 61.29(10) . . ?
O1 Dy1 N4 135.33(11) . . ?
O1 Dy1 N5 141.85(11) . . ?
O1 Dy1 O2 72.83(11) . . ?
O1 Dy1 O3 72.56(12) . . ?
O1 Dy1 O4 142.13(11) . . ?
O1 Dy1 O6 83.19(11) . . ?
O2 Dy1 N4 75.09(10) . . ?
O2 Dy1 N5 83.68(10) . . ?
O2 Dy1 O3 144.72(11) . . ?
O2 Dy1 O6 83.61(11) . . ?
O3 Dy1 N4 128.15(11) . . ?
O3 Dy1 N5 129.29(12) . . ?
O3 Dy1 O6 85.73(12) . . ?
O4 Dy1 N4 67.20(10) . . ?
O4 Dy1 N5 72.10(11) . . ?
O4 Dy1 O2 141.54(11) . . ?
O4 Dy1 O3 70.53(11) . . ?
O4 Dy1 O6 85.91(11) . . ?
O5 Dy1 N4 127.79(10) . . ?
O5 Dy1 N5 66.67(10) . . ?
O5 Dy1 O1 85.98(12) . . ?
O5 Dy1 O2 95.92(12) . . ?
O5 Dy1 O3 88.32(13) . . ?
O5 Dy1 O4 101.04(12) . . ?
O5 Dy1 O6 168.80(10) . . ?
O6 Dy1 N4 62.96(9) . . ?
O6 Dy1 N5 124.24(10) . . ?
C1A C2 S1B 11.9(5) . . ?
C1A C2 H2A 125.1 . . ?
C1A C2 H2B 131.1 . . ?
S1B C2 H2A 113.2 . . ?
S1B C2 H2B 119.2 . . ?
H2A C2 H2B 6.0 . . ?
C3 C2 C1A 109.7(7) . . ?
C3 C2 S1B 121.6(5) . . ?
C3 C2 H2A 125.1 . . ?
C3 C2 H2B 119.2 . . ?
S1A C3 H3A 121.1 . . ?
S1A C3 H3B 114.3 . . ?
C1B C3 S1A 13.7(7) . . ?
C1B C3 H3A 134.8 . . ?
C1B C3 H3B 128.0 . . ?
C2 C3 S1A 117.7(6) . . ?
C2 C3 C1B 104.0(9) . . ?
C2 C3 H3A 121.1 . . ?
C2 C3 H3B 128.0 . . ?
H3A C3 H3B 6.9 . . ?
S1A C4 S1B 118.3(4) . . ?
C1A C4 S1A 109.7(7) . . ?
C1A C4 S1B 8.5(9) . . ?
C1A C4 C5 132.2(7) . . ?
C1B C4 S1A 13.2(9) . . ?
C1B C4 C1A 96.5(12) . . ?
C1B C4 S1B 105.1(9) . . ?
C1B C4 C5 131.2(9) . . ?
C5 C4 S1A 118.0(3) . . ?
C5 C4 S1B 123.7(4) . . ?
C6 C5 C4 123.0(4) . . ?
O4 C5 C4 114.5(4) . . ?
O4 C5 C6 122.5(4) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
S2A C9 H9A 122.5 . . ?
S2A C9 H9B 115.5 . . ?
C11B C9 S2A 14.1(9) . . ?
C11B C9 H9A 136.6 . . ?
C11B C9 H9B 129.5 . . ?
H9A C9 H9B 7.0 . . ?
C10 C9 S2A 115.0(4) . . ?
C10 C9 C11B 100.9(10) . . ?
C10 C9 H9A 122.5 . . ?
C10 C9 H9B 129.5 . . ?
C11A C10 S2B 13.1(4) . . ?
C11A C10 H10 124.4 . . ?
C11A C10 H10A 130.9 . . ?
S2B C10 H10 111.2 . . ?
S2B C10 H10A 117.8 . . ?
C9 C10 C11A 111.3(5) . . ?
C9 C10 S2B 124.4(5) . . ?
C9 C10 H10 124.4 . . ?
C9 C10 H10A 117.8 . . ?
H10 C10 H10A 6.6 . . ?
C11A C12 S2A 110.1(4) . . ?
C11A C12 S2B 11.8(7) . . ?
C11A C12 C11B 97.0(13) . . ?
C11A C12 C13 131.6(5) . . ?
S2B C12 S2A 121.8(6) . . ?
C11B C12 S2A 13.1(12) . . ?
C11B C12 S2B 108.8(13) . . ?
C11B C12 C13 131.4(12) . . ?
C13 C12 S2A 118.3(3) . . ?
C13 C12 S2B 119.8(6) . . ?
C14 C13 C12 119.5(4) . . ?
O1 C13 C12 116.7(4) . . ?
O1 C13 C14 123.8(4) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.9(4) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 117.6(4) . . ?
O2 C15 C14 129.4(4) . . ?
O2 C15 C16 113.0(4) . . ?
F1 C16 C15 111.5(4) . . ?
F2 C16 C15 111.9(4) . . ?
F2 C16 F1 104.5(5) . . ?
F3 C16 C15 114.0(4) . . ?
F3 C16 F1 107.1(5) . . ?
F3 C16 F2 107.2(5) . . ?
C18 C17 C22 116.5(4) . . ?
O5 C17 C18 126.0(4) . . ?
O5 C17 C22 117.5(4) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(5) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 118.6 . . ?
C20 C19 C18 122.8(5) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(5) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 118.6(4) . . ?
C23 C21 C20 125.0(4) . . ?
C23 C21 C22 116.4(4) . . ?
C21 C22 C17 121.8(4) . . ?
N5 C22 C17 115.7(4) . . ?
N5 C22 C21 122.5(4) . . ?
C21 C23 H23 119.8 . . ?
C24 C23 C21 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 122.1(4) . . ?
N5 C25 C24 122.1(4) . . ?
N5 C25 C26 115.8(3) . . ?
C25 C26 H26 122.0 . . ?
N4 C26 C25 116.0(4) . . ?
N4 C26 H26 122.0 . . ?
N3 C27 C28 107.1(4) . . ?
O6 C27 C28 130.0(4) . . ?
O6 C27 N3 122.9(4) . . ?
C29 C28 C27 129.5(4) . . ?
C33 C28 C27 108.5(4) . . ?
C33 C28 C29 122.0(4) . . ?
C28 C29 H29 121.8 . . ?
C30 C29 C28 116.4(5) . . ?
C30 C29 H29 121.8 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 121.9(5) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.4(5) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 H32 121.7 . . ?
C33 C32 C31 116.5(5) . . ?
C33 C32 H32 121.7 . . ?
C28 C33 C34 112.1(4) . . ?
C32 C33 C28 120.7(4) . . ?
C32 C33 C34 127.2(4) . . ?
C33 C34 N3 98.1(3) . . ?
C38 C34 C33 112.5(4) . . ?
C38 C34 C39 111.4(4) . . ?
C38 C34 N3 111.5(3) . . ?
C39 C34 C33 112.2(4) . . ?
C39 C34 N3 110.6(3) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C37 C36 C35 121.1(4) . . ?
C37 C36 C48 118.7(4) . . ?
C48 C36 C35 120.2(4) . . ?
C36 C37 H37 118.2 . . ?
C36 C37 C38 123.6(4) . . ?
C38 C37 H37 118.2 . . ?
C37 C38 C34 122.0(4) . . ?
C46 C38 C34 121.5(4) . . ?
C46 C38 C37 116.5(4) . . ?
C40 C39 C34 122.7(4) . . ?
C45 C39 C34 121.2(4) . . ?
C45 C39 C40 116.1(4) . . ?
C39 C40 H40 117.8 . . ?
C41 C40 C39 124.3(5) . . ?
C41 C40 H40 117.8 . . ?
C40 C41 C42 120.5(6) . . ?
C40 C41 C43 118.3(5) . . ?
C43 C41 C42 121.2(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C41 118.3(5) . . ?
N2 C43 C41 119.8(6) . . ?
N2 C43 C44 121.8(6) . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 121.0(6) . . ?
C45 C44 H44 119.5 . . ?
C39 C45 C44 121.8(5) . . ?
O7 C45 C39 123.5(4) . . ?
O7 C45 C44 114.7(5) . . ?
C38 C46 C47 121.5(4) . . ?
C38 C46 O7 123.5(4) . . ?
O7 C46 C47 115.0(4) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(4) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C36 118.4(4) . . ?
N1 C48 C36 119.6(4) . . ?
N1 C48 C47 121.9(4) . . ?
H52A C52 H52B 108.4 . . ?
C54 C52 H52A 110.1 . . ?
C54 C52 H52B 110.1 . . ?
N2 C52 H52A 110.1 . . ?
N2 C52 H52B 110.1 . . ?
N2 C52 C54 108.0(10) . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 N1 H1AA 120.4 . . ?
C48 N1 H1BB 115.2 . . ?
C48 N1 C49A 119.3(7) . . ?
C48 N1 C49B 129.6(8) . . ?
H1AA N1 H1BB 18.1 . . ?
C49A N1 H1AA 120.4 . . ?
C49A N1 H1BB 122.4 . . ?
C49B N1 H1AA 107.7 . . ?
C49B N1 H1BB 115.2 . . ?
C49B N1 C49A 19.1(8) . . ?
C43 N2 C52 124.5(7) . . ?
C43 N2 H2 117.8 . . ?
C52 N2 H2 117.8 . . ?
C27 N3 C34 114.1(3) . . ?
N4 N3 C27 116.2(3) . . ?
N4 N3 C34 129.4(3) . . ?
C26 N4 Dy1 122.0(3) . . ?
C26 N4 N3 121.8(3) . . ?
N3 N4 Dy1 115.8(2) . . ?
C22 N5 Dy1 115.5(3) . . ?
C25 N5 Dy1 124.4(2) . . ?
C25 N5 C22 119.4(3) . . ?
C13 O1 Dy1 138.8(3) . . ?
C15 O2 Dy1 132.6(3) . . ?
C7 O3 Dy1 135.9(3) . . ?
C5 O4 Dy1 140.6(3) . . ?
C17 O5 Dy1 123.9(3) . . ?
C27 O6 Dy1 122.0(2) . . ?
C46 O7 C45 117.8(4) . . ?
C6 C7 C8 118.2(5) . . ?
O3 C7 C6 128.7(4) . . ?
O3 C7 C8 113.1(5) . . ?
F4A C8 C7 109.9(6) . . ?
F4A C8 F5B 74.1(14) . . ?
F5A C8 C7 110.4(6) . . ?
F5A C8 F4A 109.4(8) . . ?
F5A C8 F6A 109.0(7) . . ?
F5A C8 F5B 37.8(11) . . ?
F5A C8 F6B 66.3(12) . . ?
F6A C8 C7 113.7(6) . . ?
F6A C8 F4A 104.3(7) . . ?
F6A C8 F5B 132.0(11) . . ?
F6A C8 F6B 46.2(11) . . ?
F4B C8 C7 117.2(13) . . ?
F4B C8 F4A 34.6(12) . . ?
F4B C8 F5A 127.8(13) . . ?
F4B C8 F6A 70.6(14) . . ?
F4B C8 F5B 102.2(17) . . ?
F4B C8 F6B 110.1(16) . . ?
F5B C8 C7 111.5(11) . . ?
F6B C8 C7 113.4(11) . . ?
F6B C8 F4A 134.9(11) . . ?
F6B C8 F5B 100.6(15) . . ?
N1 C49A H49A 105.1 . . ?
N1 C49A H49B 105.1 . . ?
H49A C49A H49B 105.9 . . ?
C50 C49A N1 128.6(16) . . ?
C50 C49A H49A 105.1 . . ?
C50 C49A H49B 105.1 . . ?
N1 C49B H49C 109.0 . . ?
N1 C49B H49D 109.0 . . ?
N1 C49B C51 112.9(13) . . ?
H49C C49B H49D 107.8 . . ?
C51 C49B H49C 109.0 . . ?
C51 C49B H49D 109.0 . . ?
C49B C51 H51A 109.5 . . ?
C49B C51 H51B 109.5 . . ?
C49B C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 O8 H8 109.5 . . ?
H9C O9 H9D 109.5 . . ?
O8 C49 H49E 109.5 . . ?
O8 C49 H49F 109.5 . . ?
O8 C49 H49G 109.5 . . ?
H49E C49 H49F 109.5 . . ?
H49E C49 H49G 109.5 . . ?
H49F C49 H49G 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1A C4 C5 C6 174.5(4) . . . . ?
S1A C4 C5 O4 -2.2(5) . . . . ?
C1A C2 C3 S1A -0.9(5) . . . . ?
C1A C2 C3 C1B -0.6(4) . . . . ?
C1A C4 C5 C6 -1.8(7) . . . . ?
C1A C4 C5 O4 -178.5(3) . . . . ?
S1B C2 C3 S1A -0.9(6) . . . . ?
S1B C2 C3 C1B -0.5(5) . . . . ?
S1B C4 C5 C6 -2.2(6) . . . . ?
S1B C4 C5 O4 -178.9(3) . . . . ?
C1B C4 C5 C6 174.0(4) . . . . ?
C1B C4 C5 O4 -2.7(6) . . . . ?
S2A C9 C10 C11A 0.0(2) . . . . ?
S2A C9 C10 S2B -0.2(2) . . . . ?
S2A C12 C13 C14 -171.0(4) . . . . ?
S2A C12 C13 O1 8.6(6) . . . . ?
C11A C12 C13 C14 8.8(7) . . . . ?
C11A C12 C13 O1 -171.6(4) . . . . ?
S2B C12 C13 C14 8.8(6) . . . . ?
S2B C12 C13 O1 -171.7(4) . . . . ?
C11B C9 C10 C11A 0.1(2) . . . . ?
C11B C9 C10 S2B 0.0(2) . . . . ?
C11B C12 C13 C14 -170.7(4) . . . . ?
C11B C12 C13 O1 8.9(7) . . . . ?
Dy1 O3 C7 C6 0.5(8) . . . . ?
Dy1 O3 C7 C8 -178.4(4) . . . . ?
C2 C1A C4 S1A 0.2(3) . . . . ?
C2 C1A C4 S1B 179(100) . . . . ?
C2 C1A C4 C1B -0.1(2) . . . . ?
C2 C1A C4 C5 176.8(5) . . . . ?
C2 S1B C4 S1A 0.4(3) . . . . ?
C2 S1B C4 C1A -0.7(10) . . . . ?
C2 S1B C4 C1B 0.1(3) . . . . ?
C2 S1B C4 C5 177.2(4) . . . . ?
C3 S1A C4 C1A -0.6(2) . . . . ?
C3 S1A C4 S1B -0.8(3) . . . . ?
C3 S1A C4 C1B 0.7(6) . . . . ?
C3 S1A C4 C5 -177.7(4) . . . . ?
C3 C1B C4 S1A -179.1(8) . . . . ?
C3 C1B C4 C1A -0.3(2) . . . . ?
C3 C1B C4 S1B -0.4(3) . . . . ?
C3 C1B C4 C5 -177.2(5) . . . . ?
C4 S1A C3 C1B -0.7(6) . . . . ?
C4 S1A C3 C2 1.0(4) . . . . ?
C4 C1A C2 S1B -179.4(9) . . . . ?
C4 C1A C2 C3 0.4(4) . . . . ?
C4 S1B C2 C1A 0.5(7) . . . . ?
C4 S1B C2 C3 0.3(4) . . . . ?
C4 C1B C3 S1A 179.1(8) . . . . ?
C4 C1B C3 C2 0.6(4) . . . . ?
C4 C5 C6 C7 -170.4(4) . . . . ?
C4 C5 O4 Dy1 171.1(3) . . . . ?
C5 C6 C7 O3 -3.9(8) . . . . ?
C5 C6 C7 C8 175.0(5) . . . . ?
C6 C5 O4 Dy1 -5.7(7) . . . . ?
C6 C7 C8 F4A 130.6(7) . . . . ?
C6 C7 C8 F5A -108.6(9) . . . . ?
C6 C7 C8 F6A 14.2(9) . . . . ?
C6 C7 C8 F4B 93.6(18) . . . . ?
C6 C7 C8 F5B -149.2(16) . . . . ?
C6 C7 C8 F6B -36.4(16) . . . . ?
C9 S2A C12 C11A -0.4(2) . . . . ?
C9 S2A C12 S2B -0.3(2) . . . . ?
C9 S2A C12 C11B 0.4(7) . . . . ?
C9 S2A C12 C13 179.4(4) . . . . ?
C9 C11B C12 S2A -179.4(10) . . . . ?
C9 C11B C12 C11A -0.2(3) . . . . ?
C9 C11B C12 S2B -0.1(3) . . . . ?
C9 C11B C12 C13 179.4(5) . . . . ?
C10 C11A C12 S2A 0.5(3) . . . . ?
C10 C11A C12 S2B -179.2(11) . . . . ?
C10 C11A C12 C11B 0.3(3) . . . . ?
C10 C11A C12 C13 -179.3(5) . . . . ?
C10 S2B C12 S2A 0.2(2) . . . . ?
C10 S2B C12 C11A 0.7(8) . . . . ?
C10 S2B C12 C11B 0.1(2) . . . . ?
C10 S2B C12 C13 -179.5(4) . . . . ?
C12 S2A C9 C11B -0.4(7) . . . . ?
C12 S2A C9 C10 0.25(16) . . . . ?
C12 C11A C10 S2B 179.2(10) . . . . ?
C12 C11A C10 C9 -0.3(3) . . . . ?
C12 S2B C10 C11A -0.6(7) . . . . ?
C12 S2B C10 C9 0.0(2) . . . . ?
C12 C11B C9 S2A 179.4(9) . . . . ?
C12 C11B C9 C10 0.0(3) . . . . ?
C12 C13 C14 C15 -173.8(4) . . . . ?
C12 C13 O1 Dy1 174.8(3) . . . . ?
C13 C14 C15 C16 179.5(5) . . . . ?
C13 C14 C15 O2 1.0(9) . . . . ?
C14 C13 O1 Dy1 -5.6(8) . . . . ?
C14 C15 C16 F1 128.3(5) . . . . ?
C14 C15 C16 F2 -115.2(5) . . . . ?
C14 C15 C16 F3 6.8(7) . . . . ?
C14 C15 O2 Dy1 -9.7(8) . . . . ?
C16 C15 O2 Dy1 171.7(3) . . . . ?
C17 C18 C19 C20 -0.8(9) . . . . ?
C17 C22 N5 Dy1 7.9(5) . . . . ?
C17 C22 N5 C25 179.0(4) . . . . ?
C18 C17 C22 C21 -3.8(7) . . . . ?
C18 C17 C22 N5 177.2(4) . . . . ?
C18 C17 O5 Dy1 175.4(4) . . . . ?
C18 C19 C20 C21 -1.5(8) . . . . ?
C19 C20 C21 C22 1.0(7) . . . . ?
C19 C20 C21 C23 -178.2(5) . . . . ?
C20 C21 C22 C17 1.7(7) . . . . ?
C20 C21 C22 N5 -179.3(4) . . . . ?
C20 C21 C23 C24 179.6(5) . . . . ?
C21 C22 N5 Dy1 -171.1(3) . . . . ?
C21 C22 N5 C25 0.0(6) . . . . ?
C21 C23 C24 C25 -0.6(7) . . . . ?
C22 C17 C18 C19 3.3(7) . . . . ?
C22 C17 O5 Dy1 -4.5(5) . . . . ?
C22 C21 C23 C24 0.4(7) . . . . ?
C23 C21 C22 C17 -179.0(4) . . . . ?
C23 C21 C22 N5 -0.1(6) . . . . ?
C23 C24 C25 C26 178.4(4) . . . . ?
C23 C24 C25 N5 0.5(6) . . . . ?
C24 C25 C26 N4 -174.7(4) . . . . ?
C24 C25 N5 Dy1 170.1(3) . . . . ?
C24 C25 N5 C22 -0.2(6) . . . . ?
C25 C26 N4 Dy1 2.4(5) . . . . ?
C25 C26 N4 N3 175.0(3) . . . . ?
C26 C25 N5 Dy1 -7.9(5) . . . . ?
C26 C25 N5 C22 -178.2(4) . . . . ?
C27 C28 C29 C30 -179.1(5) . . . . ?
C27 C28 C33 C32 179.5(5) . . . . ?
C27 C28 C33 C34 -2.2(5) . . . . ?
C27 N3 N4 Dy1 0.0(4) . . . . ?
C27 N3 N4 C26 -173.1(4) . . . . ?
C28 C27 N3 C34 2.8(5) . . . . ?
C28 C27 N3 N4 176.7(3) . . . . ?
C28 C27 O6 Dy1 -174.9(4) . . . . ?
C28 C29 C30 C31 -0.6(9) . . . . ?
C28 C33 C34 C38 120.8(4) . . . . ?
C28 C33 C34 C39 -112.7(4) . . . . ?
C28 C33 C34 N3 3.5(5) . . . . ?
C29 C28 C33 C32 -0.4(7) . . . . ?
C29 C28 C33 C34 178.0(4) . . . . ?
C29 C30 C31 C32 0.2(10) . . . . ?
C30 C31 C32 C33 0.2(9) . . . . ?
C31 C32 C33 C28 -0.1(8) . . . . ?
C31 C32 C33 C34 -178.1(5) . . . . ?
C32 C33 C34 C38 -61.0(6) . . . . ?
C32 C33 C34 C39 65.5(6) . . . . ?
C32 C33 C34 N3 -178.3(5) . . . . ?
C33 C28 C29 C30 0.7(7) . . . . ?
C33 C34 C38 C37 -48.5(6) . . . . ?
C33 C34 C38 C46 130.7(4) . . . . ?
C33 C34 C39 C40 44.8(6) . . . . ?
C33 C34 C39 C45 -135.3(4) . . . . ?
C33 C34 N3 C27 -3.8(4) . . . . ?
C33 C34 N3 N4 -176.7(4) . . . . ?
C34 C38 C46 C47 -174.9(4) . . . . ?
C34 C38 C46 O7 5.8(7) . . . . ?
C34 C39 C40 C41 178.6(4) . . . . ?
C34 C39 C45 C44 -176.8(4) . . . . ?
C34 C39 C45 O7 3.6(7) . . . . ?
C34 N3 N4 Dy1 172.7(3) . . . . ?
C34 N3 N4 C26 -0.4(6) . . . . ?
C35 C36 C37 C38 179.7(5) . . . . ?
C35 C36 C48 C47 -176.5(5) . . . . ?
C35 C36 C48 N1 0.9(8) . . . . ?
C36 C37 C38 C34 176.0(4) . . . . ?
C36 C37 C38 C46 -3.2(7) . . . . ?
C36 C48 N1 C49A 163.0(9) . . . . ?
C36 C48 N1 C49B -177.4(8) . . . . ?
C37 C36 C48 C47 4.2(7) . . . . ?
C37 C36 C48 N1 -178.4(5) . . . . ?
C37 C38 C46 C47 4.4(7) . . . . ?
C37 C38 C46 O7 -175.0(4) . . . . ?
C38 C34 C39 C40 171.9(4) . . . . ?
C38 C34 C39 C45 -8.2(6) . . . . ?
C38 C34 N3 C27 -121.9(4) . . . . ?
C38 C34 N3 N4 65.2(5) . . . . ?
C38 C46 C47 C48 -1.3(8) . . . . ?
C38 C46 O7 C45 -11.1(7) . . . . ?
C39 C34 C38 C37 -175.4(4) . . . . ?
C39 C34 C38 C46 3.8(6) . . . . ?
C39 C34 N3 C27 113.6(4) . . . . ?
C39 C34 N3 N4 -59.3(5) . . . . ?
C39 C40 C41 C42 178.0(5) . . . . ?
C39 C40 C41 C43 -2.4(7) . . . . ?
C39 C45 O7 C46 6.2(7) . . . . ?
C40 C39 C45 C44 3.1(7) . . . . ?
C40 C39 C45 O7 -176.4(4) . . . . ?
C40 C41 C43 C44 4.3(7) . . . . ?
C40 C41 C43 N2 -179.0(5) . . . . ?
C41 C43 C44 C45 -2.7(8) . . . . ?
C41 C43 N2 C52 172.5(6) . . . . ?
C42 C41 C43 C44 -176.0(5) . . . . ?
C42 C41 C43 N2 0.6(8) . . . . ?
C43 C44 C45 C39 -1.2(8) . . . . ?
C43 C44 C45 O7 178.4(5) . . . . ?
C44 C43 N2 C52 -11.0(9) . . . . ?
C44 C45 O7 C46 -173.4(4) . . . . ?
C45 C39 C40 C41 -1.3(7) . . . . ?
C46 C47 C48 C36 -3.1(8) . . . . ?
C46 C47 C48 N1 179.6(5) . . . . ?
C47 C46 O7 C45 169.6(4) . . . . ?
C47 C48 N1 C49A -19.7(11) . . . . ?
C47 C48 N1 C49B -0.1(11) . . . . ?
C48 C36 C37 C38 -1.0(8) . . . . ?
C48 N1 C49A C50 -78(2) . . . . ?
C48 N1 C49B C51 -138.5(11) . . . . ?
C54 C52 N2 C43 -163.0(7) . . . . ?
N2 C43 C44 C45 -179.2(5) . . . . ?
N3 C27 C28 C29 179.5(5) . . . . ?
N3 C27 C28 C33 -0.3(5) . . . . ?
N3 C27 O6 Dy1 4.3(6) . . . . ?
N3 C34 C38 C37 60.6(5) . . . . ?
N3 C34 C38 C46 -120.3(4) . . . . ?
N3 C34 C39 C40 -63.6(5) . . . . ?
N3 C34 C39 C45 116.3(4) . . . . ?
N4 Dy1 N5 C22 177.1(3) . . . . ?
N4 Dy1 N5 C25 6.4(3) . . . . ?
N4 Dy1 O1 C13 45.4(6) . . . . ?
N4 Dy1 O2 C15 -140.6(4) . . . . ?
N4 Dy1 O3 C7 -36.3(5) . . . . ?
N4 Dy1 O4 C5 151.4(5) . . . . ?
N4 Dy1 O5 C17 10.9(4) . . . . ?
N4 Dy1 O6 C27 -2.9(3) . . . . ?
N5 Dy1 N4 C26 -4.4(3) . . . . ?
N5 Dy1 N4 N3 -177.4(3) . . . . ?
N5 Dy1 O1 C13 -55.0(6) . . . . ?
N5 Dy1 O2 C15 157.4(4) . . . . ?
N5 Dy1 O3 C7 45.3(5) . . . . ?
N5 Dy1 O4 C5 -142.9(5) . . . . ?
N5 Dy1 O5 C17 6.2(3) . . . . ?
N5 Dy1 O6 C27 -1.5(4) . . . . ?
N5 C25 C26 N4 3.3(5) . . . . ?
O1 Dy1 N4 C26 -140.5(3) . . . . ?
O1 Dy1 N4 N3 46.4(3) . . . . ?
O1 Dy1 N5 C22 -55.0(3) . . . . ?
O1 Dy1 N5 C25 134.4(3) . . . . ?
O1 Dy1 O2 C15 7.9(4) . . . . ?
O1 Dy1 O3 C7 -170.8(5) . . . . ?
O1 Dy1 O4 C5 15.7(6) . . . . ?
O1 Dy1 O5 C17 158.9(3) . . . . ?
O1 Dy1 O6 C27 -152.8(3) . . . . ?
O1 C13 C14 C15 6.6(8) . . . . ?
O2 Dy1 N4 C26 -95.3(3) . . . . ?
O2 Dy1 N4 N3 91.7(2) . . . . ?
O2 Dy1 N5 C22 -106.5(3) . . . . ?
O2 Dy1 N5 C25 82.9(3) . . . . ?
O2 Dy1 O1 C13 -0.5(5) . . . . ?
O2 Dy1 O3 C7 -159.2(4) . . . . ?
O2 Dy1 O4 C5 163.5(4) . . . . ?
O2 Dy1 O5 C17 86.6(3) . . . . ?
O2 Dy1 O6 C27 -79.4(3) . . . . ?
O2 C15 C16 F1 -53.0(6) . . . . ?
O2 C15 C16 F2 63.6(6) . . . . ?
O2 C15 C16 F3 -174.5(5) . . . . ?
O3 Dy1 N4 C26 114.8(3) . . . . ?
O3 Dy1 N4 N3 -58.2(3) . . . . ?
O3 Dy1 N5 C22 59.5(3) . . . . ?
O3 Dy1 N5 C25 -111.1(3) . . . . ?
O3 Dy1 O1 C13 172.5(5) . . . . ?
O3 Dy1 O2 C15 -3.7(5) . . . . ?
O3 Dy1 O4 C5 2.2(4) . . . . ?
O3 Dy1 O5 C17 -128.5(3) . . . . ?
O3 Dy1 O6 C27 134.3(3) . . . . ?
O3 C7 C8 F4A -50.3(8) . . . . ?
O3 C7 C8 F5A 70.5(9) . . . . ?
O3 C7 C8 F6A -166.7(7) . . . . ?
O3 C7 C8 F4B -87.3(18) . . . . ?
O3 C7 C8 F5B 29.9(17) . . . . ?
O3 C7 C8 F6B 142.7(16) . . . . ?
O4 Dy1 N4 C26 77.0(3) . . . . ?
O4 Dy1 N4 N3 -96.0(3) . . . . ?
O4 Dy1 N5 C22 103.8(3) . . . . ?
O4 Dy1 N5 C25 -66.9(3) . . . . ?
O4 Dy1 O1 C13 159.2(4) . . . . ?
O4 Dy1 O2 C15 -152.1(4) . . . . ?
O4 Dy1 O3 C7 0.5(5) . . . . ?
O4 Dy1 O5 C17 -58.7(3) . . . . ?
O4 Dy1 O6 C27 63.6(3) . . . . ?
O4 C5 C6 C7 6.0(7) . . . . ?
O5 Dy1 N4 C26 -9.4(3) . . . . ?
O5 Dy1 N4 N3 177.6(2) . . . . ?
O5 Dy1 N5 C22 -7.2(3) . . . . ?
O5 Dy1 N5 C25 -177.9(3) . . . . ?
O5 Dy1 O1 C13 -98.0(5) . . . . ?
O5 Dy1 O2 C15 91.8(4) . . . . ?
O5 Dy1 O3 C7 102.9(5) . . . . ?
O5 Dy1 O4 C5 -82.0(5) . . . . ?
O5 Dy1 O6 C27 -167.6(5) . . . . ?
O5 C17 C18 C19 -176.5(5) . . . . ?
O5 C17 C22 C21 176.1(4) . . . . ?
O5 C17 C22 N5 -3.0(6) . . . . ?
O6 Dy1 N4 C26 174.3(3) . . . . ?
O6 Dy1 N4 N3 1.3(2) . . . . ?
O6 Dy1 N5 C22 175.7(3) . . . . ?
O6 Dy1 N5 C25 5.0(3) . . . . ?
O6 Dy1 O1 C13 84.9(5) . . . . ?
O6 Dy1 O2 C15 -77.0(4) . . . . ?
O6 Dy1 O3 C7 -86.6(5) . . . . ?
O6 Dy1 O4 C5 89.1(5) . . . . ?
O6 Dy1 O5 C17 173.6(5) . . . . ?
O6 C27 C28 C29 -1.2(8) . . . . ?
O6 C27 C28 C33 179.0(4) . . . . ?
O6 C27 N3 C34 -176.6(4) . . . . ?
O6 C27 N3 N4 -2.8(6) . . . . ?
O7 C46 C47 C48 178.1(5) . . . . ?
C49A N1 C49B C51 -75(3) . . . . ?
C49B N1 C49A C50 154(5) . . . . ?

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

data_complex5
_database_code_depnum_ccdc_archive 'CCDC 1400474'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-07-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         
'C51.2 H38.01 F6 N5 O7 S2 Tb, 2(C H4 O), 0.4(C2 H5)'
_chemical_formula_sum            'C54 H48 F6 N5 O9 S2 Tb'
_chemical_formula_weight         1248.06
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Tb -0.07738 4.17970 25.89760 18.21850 14.31670 2.95354 2.24256 0.19614 12.66480
115.36200 3.5832400322
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   13.0712(13)
_cell_length_b                   15.1300(7)
_cell_length_c                   15.7825(7)
_cell_angle_alpha                118.258(3)
_cell_angle_beta                 97.533(4)
_cell_angle_gamma                91.684(4)
_cell_volume                     2710.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.7019
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.5290
_exptl_crystal_description       block
_exptl_crystal_F_000             1261.0141
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.1048
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24315
_diffrn_reflns_theta_full        24.9988
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9855
_diffrn_measured_fraction_theta_max 0.9855
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7199
_reflns_number_total             9408
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         3.1675
_refine_diff_density_min         -2.0278
_refine_diff_density_rms         0.2185
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             13.2536
_refine_ls_goodness_of_fit_ref   1.0612
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    104
_refine_ls_number_parameters     793
_refine_ls_number_reflns         9408
_refine_ls_number_restraints     268
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.0450
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0936P)²+6.1273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1788
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H32a,H32b} of C32A, {H37,H37a} of C37, {H38,H38a} of C38,
  {H45,H45a} of C45, {H46,H46a} of C46, {H35a,H35b} of C35, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H32c,H32d} of C32B, All O(H) groups
2. Restrained distances
 C41-C39A \\sim C41-C39B \\sim C49-C47A \\sim C49-C47B
 with sigma of 0.01
 C41-S1A \\sim C41-S1B \\sim C49-S2A \\sim C49-S2B
 with sigma of 0.01
 C40-C39A \\sim C40-C39B \\sim C37-C38 \\sim C48-C47A \\sim C48-C47B \\sim
C45-C46
 with sigma of 0.01
 C40-S1A \\sim C40-S1B \\sim C48-S2A \\sim C48-S2B
 with sigma of 0.01
3. Restrained planarity
 C48, C47B, C46, C45, S2B
 with sigma of 0.01
 C48, C47A, C46, C45, S2A
 with sigma of 0.01
 C40, C39B, C38, C37, S1B
 with sigma of 0.01
 C40, C39A, C38, C37, S1A
 with sigma of 0.01
4. Rigid bond restraints
 C48, S2A, S2B, C47A, C47B, C45, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S1A, C40, C39A, S1B, C39B, C37, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C51, C52, F4A, F5A, F6A, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C28, N5, C32A, C33A, C32B, C33B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
C48 \\sim S2A \\sim S2B \\sim C47A \\sim C47B \\sim C45 \\sim C46: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
S1A \\sim C40 \\sim C39A \\sim S1B \\sim C39B \\sim C37 \\sim C38: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C51 \\sim C52 \\sim F4A \\sim F5A \\sim F6A \\sim F4B \\sim F5B \\sim F6B:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C28 \\sim N5 \\sim C32A \\sim C33A \\sim C32B \\sim C33B: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
6. Others
 Sof(H37a)=Sof(H38a)=Sof(C39B)=Sof(H39B)=Sof(S1B)=Sof(H39B)=Sof(H37a)=
 Sof(H38a)=1-FVAR(1)
 Sof(H37)=Sof(H38)=Sof(C39A)=Sof(H39A)=Sof(S1A)=Sof(H39A)=Sof(H37)=Sof(H38)=
 FVAR(1)
 Sof(H45a)=Sof(H46a)=Sof(C47B)=Sof(H47B)=Sof(S2B)=Sof(H47B)=Sof(H45a)=
 Sof(H46a)=1-FVAR(2)
 Sof(H45)=Sof(H46)=Sof(C47A)=Sof(H47A)=Sof(S2A)=Sof(H47A)=Sof(H45)=Sof(H46)=
 FVAR(2)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(3)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(3)
 Sof(H5b)=Sof(C32B)=Sof(H32c)=Sof(H32d)=Sof(C33B)=Sof(H33d)=Sof(H33e)=
 Sof(H33f)=Sof(H5b)=Sof(H32c)=Sof(H32d)=Sof(H33d)=Sof(H33e)=Sof(H33f)=Sof(H5b)=
 Sof(H5b)=Sof(H5b)=Sof(H32c)=Sof(H32d)=Sof(H32d)=1-FVAR(4)
 Sof(H5a)=Sof(C32A)=Sof(H32a)=Sof(H32b)=Sof(C33A)=Sof(H33a)=Sof(H33b)=
 Sof(H33c)=Sof(H5a)=Sof(H32a)=Sof(H32b)=Sof(H33a)=Sof(H33b)=Sof(H33c)=Sof(H5a)=
 Sof(H5a)=FVAR(4)
 Fixed Sof: H28(0)
7.a Secondary CH2 refined with riding coordinates:
 C35(H35a,H35b), C32A(H32a,H32b)
7.b Aromatic/amide H refined with riding coordinates:
 C39B(H39B), C39A(H39A), C47B(H47B), C47A(H47A), C3(H3), C4(H4), C5(H5),
 C16(H16), C15(H15), C14(H14), C13(H13), C24(H24), C20(H20), C30(H30), C27(H27),
  C8(H8), C7(H7), C10(H10), C37(H37), C37(H37a), C38(H38), C38(H38a), C42(H42),
 C45(H45), C45(H45a), C46(H46), C46(H46a), C50(H50), N4(H4a), N5(H5a)
7.c Idealised Me refined as rotating group:
 C1W(H1Wa,H1Wb,H1Wc), C2W(H2Wa,H2Wb,H2Wc), C34(H34a,H34b,H34c), C36(H36a,H36b,
 H36c), C33A(H33a,H33b,H33c), C33B(H33d,H33e,H33f), C22(H22a,H22b,H22c)
7.d Idealised tetrahedral OH refined as rotating group:
 O2W(H2W), O3W(H3W)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Tb1 Tb 0.77896(3) 1.16577(3) 0.37777(3) 0.03184(15) Uani 1.000000 . . .
C1 C 0.8700(6) 1.0848(6) 0.5325(6) 0.0338(17) Uani 1.000000 . . .
C1W C 0.7580(12) 0.4942(11) 0.6486(12) 0.108(5) Uani 1.000000 . . .
C2 C 0.8695(6) 1.1923(6) 0.5880(6) 0.0399(19) Uani 1.000000 . . .
C2W C 0.6350(10) 0.3176(9) 0.1796(10) 0.086(4) Uani 1.000000 . . .
C3 C 0.8981(8) 1.2337(8) 0.6876(7) 0.059(3) Uani 1.000000 . . .
C4 C 0.9231(8) 1.1732(8) 0.7311(7) 0.060(3) Uani 1.000000 . . .
C5 C 0.9203(7) 1.0718(8) 0.6786(7) 0.052(2) Uani 1.000000 . . .
C6 C 0.8932(6) 1.0242(6) 0.5772(5) 0.0360(18) Uani 1.000000 . . .
C7 C 0.8919(6) 0.9189(6) 0.5138(6) 0.0393(19) Uani 1.000000 . . .
C8 C 0.8663(6) 0.8812(6) 0.4161(6) 0.0375(19) Uani 1.000000 . . .
C9 C 0.8456(5) 0.9474(5) 0.3781(5) 0.0299(16) Uani 1.000000 . . .
C10 C 0.8179(5) 0.9122(6) 0.2738(6) 0.0317(17) Uani 1.000000 . . .
C11 C 0.7193(6) 1.0282(6) 0.1386(6) 0.0344(18) Uani 1.000000 . . .
C12 C 0.6809(6) 0.9827(6) 0.0335(6) 0.0351(18) Uani 1.000000 . . .
C13 C 0.6357(7) 1.0271(7) -0.0190(7) 0.048(2) Uani 1.000000 . . .
C14 C 0.6066(7) 0.9653(7) -0.1182(7) 0.051(2) Uani 1.000000 . . .
C15 C 0.6226(8) 0.8643(8) -0.1627(7) 0.060(3) Uani 1.000000 . . .
C16 C 0.6671(7) 0.8198(7) -0.1094(6) 0.048(2) Uani 1.000000 . . .
C17 C 0.6946(6) 0.8811(6) -0.0100(5) 0.0334(17) Uani 1.000000 . . .
C18 C 0.7405(6) 0.8500(6) 0.0641(6) 0.0352(18) Uani 1.000000 . . .
C19 C 0.6642(6) 0.7806(6) 0.0742(6) 0.0361(18) Uani 1.000000 . . .
C20 C 0.5624(6) 0.8011(6) 0.0858(6) 0.0400(19) Uani 1.000000 . . .
C21 C 0.4925(6) 0.7411(7) 0.0997(6) 0.043(2) Uani 1.000000 . . .
C22 C 0.3822(7) 0.7659(8) 0.1092(8) 0.063(3) Uani 1.000000 . . .
C23 C 0.5268(7) 0.6574(6) 0.1081(6) 0.044(2) Uani 1.000000 . . .
C24 C 0.6267(7) 0.6339(6) 0.0935(7) 0.049(2) Uani 1.000000 . . .
C25 C 0.6936(7) 0.6937(6) 0.0755(6) 0.044(2) Uani 1.000000 . . .
C26 C 0.8575(7) 0.7121(6) 0.0348(6) 0.044(2) Uani 1.000000 . . .
C27 C 0.9453(8) 0.6650(7) 0.0034(8) 0.060(3) Uani 1.000000 . . .
C29 C 1.0103(6) 0.8082(6) -0.0076(6) 0.0391(19) Uani 1.000000 . . .
C30 C 0.9223(6) 0.8514(6) 0.0216(6) 0.0391(19) Uani 1.000000 . . .
C31 C 0.8413(6) 0.8044(6) 0.0422(5) 0.0365(18) Uani 1.000000 . . .
C34 C 0.4130(13) 0.4830(11) 0.1848(12) 0.115(5) Uani 1.000000 . . .
C35 C 0.4974(8) 0.5236(7) 0.1521(8) 0.060(3) Uani 1.000000 . . .
C36 C 1.0948(7) 0.8625(7) -0.0273(8) 0.059(3) Uani 1.000000 . . .
C37 C 0.8244(7) 1.6339(7) 0.4425(7) 0.057(2) Uani 1.000000 D U .
C38 C 0.9226(7) 1.6355(7) 0.4236(7) 0.054(2) Uani 1.000000 D U .
C40 C 0.8859(6) 1.4697(6) 0.3936(6) 0.0440(17) Uani 1.000000 D U .
C41 C 0.8935(6) 1.3630(5) 0.3674(6) 0.0390(19) Uani 1.000000 D . .
C42 C 0.9777(7) 1.3144(6) 0.3262(6) 0.045(2) Uani 1.000000 . . .
C43 C 0.9953(6) 1.2197(6) 0.3118(6) 0.0362(18) Uani 1.000000 . . .
C44 C 1.0888(7) 1.1751(7) 0.2663(7) 0.051(2) Uani 1.000000 . . .
C45 C 0.4728(8) 0.8035(8) 0.3606(8) 0.070(2) Uani 1.000000 D U .
C46 C 0.3837(8) 0.8485(8) 0.3749(8) 0.081(2) Uani 1.000000 D U .
C48 C 0.4963(6) 0.9685(6) 0.3708(7) 0.0521(19) Uani 1.000000 D U .
C49 C 0.5430(6) 1.0608(5) 0.3768(6) 0.044(2) Uani 1.000000 D . .
C50 C 0.4903(7) 1.1453(7) 0.3973(7) 0.050(2) Uani 1.000000 . . .
N1 N 0.8450(4) 1.0461(5) 0.4347(4) 0.0307(14) Uani 1.000000 . . .
N2 N 0.7888(4) 0.9786(4) 0.2490(4) 0.0288(14) Uani 1.000000 . . .
N3 N 0.7566(5) 0.9532(4) 0.1541(4) 0.0302(14) Uani 1.000000 . . .
N4 N 0.4599(7) 0.5981(6) 0.1252(6) 0.058(2) Uani 1.000000 . . .
F1 F 1.0633(5) 1.0848(5) 0.1887(4) 0.0750(17) Uani 1.000000 . . .
F2 F 1.1411(5) 1.2310(5) 0.2397(5) 0.085(2) Uani 1.000000 . . .
F3 F 1.1566(4) 1.1585(4) 0.3282(4) 0.0624(15) Uani 1.000000 . . .
C51 C 0.5393(7) 1.2334(7) 0.4138(6) 0.050(2) Uani 1.000000 . U .
C52 C 0.4761(9) 1.3247(9) 0.4446(9) 0.072(2) Uani 1.000000 . U .
F4A F 0.511(2) 1.3923(19) 0.422(2) 0.089(5) Uani 0.45(3) . U 1
F5A F 0.482(2) 1.375(2) 0.5434(17) 0.085(5) Uani 0.45(3) . U 1
F6A F 0.3790(19) 1.295(2) 0.4057(19) 0.093(6) Uani 0.45(3) . U 1
F4B F 0.4764(17) 1.3610(15) 0.3802(16) 0.085(4) Uani 0.55(3) . U 2
F5B F 0.5167(18) 1.3978(17) 0.5301(17) 0.102(5) Uani 0.55(3) . U 2
F6B F 0.3758(15) 1.3083(16) 0.4445(19) 0.094(5) Uani 0.55(3) . U 2
C39A C 0.9583(13) 1.5369(9) 0.3942(16) 0.051(3) Uani 0.801(9) D U 1
S1A S 0.7755(3) 1.5242(3) 0.4286(4) 0.0575(11) Uani 0.801(9) D U 1
C39B C 0.804(3) 1.524(3) 0.422(7) 0.052(4) Uani 0.199(9) D U 2
S1B S 0.9854(12) 1.5426(10) 0.3911(18) 0.049(3) Uani 0.199(9) D U 2
O1 O 0.8388(5) 1.2417(4) 0.5408(4) 0.0466(15) Uani 1.000000 . . .
C47A C 0.3983(13) 0.9453(16) 0.381(2) 0.073(3) Uani 0.706(10) D U 1
S2A S 0.5698(3) 0.8728(3) 0.3550(5) 0.0549(13) Uani 0.706(10) D U 1
C47B C 0.543(3) 0.884(2) 0.359(5) 0.057(4) Uani 0.294(10) D U 2
S2B S 0.3719(8) 0.9512(10) 0.3842(14) 0.073(3) Uani 0.294(10) D U 2
O2A O 0.7193(4) 1.1161(4) 0.2038(4) 0.0379(13) Uani 1.000000 . . .
O2 O 0.7898(5) 0.6610(5) 0.0606(5) 0.0606(18) Uani 1.000000 . . .
O2W O 0.7942(11) 0.4273(8) 0.6774(8) 0.129(4) Uani 1.000000 . . .
O3W O 0.7234(7) 0.2761(6) 0.1495(7) 0.084(2) Uani 1.000000 . . .
O4 O 0.9435(4) 1.1620(4) 0.3322(4) 0.0412(13) Uani 1.000000 . . .
O5 O 0.8211(4) 1.3210(4) 0.3871(4) 0.0443(14) Uani 1.000000 . . .
O6 O 0.6332(4) 1.2549(4) 0.4121(5) 0.0506(16) Uani 1.000000 . . .
O7 O 0.6382(4) 1.0574(4) 0.3637(4) 0.0425(14) Uani 1.000000 . . .
C28 C 1.0206(8) 0.7105(7) -0.0201(8) 0.060(2) Uani 1.000000 . U .
N5 N 1.1061(8) 0.6647(6) -0.0542(8) 0.077(2) Uani 1.000000 . U 1
C32A C 1.090(2) 0.5462(18) -0.114(2) 0.079(4) Uani 0.60(3) . U 1
C33A C 1.1886(16) 0.5095(13) -0.1607(16) 0.073(6) Uani 0.60(3) . U 1
C32B C 1.142(3) 0.575(2) -0.050(3) 0.070(9) Uani 0.40(3) . U 2
C33B C 1.091(3) 0.495(2) -0.150(3) 0.081(9) Uani 0.40(3) . U 2
H39B H 0.742(3) 1.498(3) 0.428(7) 0.063(5) Uiso 0.199(9) R . 2
H39A H 1.0235(13) 1.5212(9) 0.3775(16) 0.061(3) Uiso 0.801(9) R . 1
H47B H 0.612(3) 0.877(2) 0.350(5) 0.069(5) Uiso 0.294(10) R . 2
H47A H 0.3463(13) 0.9882(16) 0.390(2) 0.087(4) Uiso 0.706(10) R . 1
H3 H 0.9009(8) 1.3032(8) 0.7268(7) 0.071(3) Uiso 1.000000 R . .
H4 H 0.9422(8) 1.2040(8) 0.7985(7) 0.072(3) Uiso 1.000000 R . .
H5 H 0.9364(7) 1.0339(8) 0.7099(7) 0.062(3) Uiso 1.000000 R . .
H16 H 0.6780(7) 0.7519(7) -0.1394(6) 0.057(3) Uiso 1.000000 R . .
H15 H 0.6032(8) 0.8252(8) -0.2298(7) 0.071(3) Uiso 1.000000 R . .
H14 H 0.5754(7) 0.9923(7) -0.1561(7) 0.061(3) Uiso 1.000000 R . .
H13 H 0.6253(7) 1.0951(7) 0.0110(7) 0.057(3) Uiso 1.000000 R . .
H24 H 0.6493(7) 0.5773(6) 0.0959(7) 0.058(3) Uiso 1.000000 R . .
H20 H 0.5403(6) 0.8582(6) 0.0841(6) 0.048(2) Uiso 1.000000 R . .
H30 H 0.9152(6) 0.9153(6) 0.0283(6) 0.047(2) Uiso 1.000000 R . .
H27 H 0.9530(8) 0.6019(7) -0.0017(8) 0.072(3) Uiso 1.000000 R . .
H8 H 0.8625(6) 0.8122(6) 0.3745(6) 0.045(2) Uiso 1.000000 R . .
H7 H 0.9087(6) 0.8761(6) 0.5394(6) 0.047(2) Uiso 1.000000 R . .
H1Wa H 0.745(8) 0.462(3) 0.5787(12) 0.163(8) Uiso 1.000000 GR . .
H1Wb H 0.695(5) 0.516(7) 0.673(7) 0.163(8) Uiso 1.000000 GR . .
H1Wc H 0.809(4) 0.551(4) 0.674(7) 0.163(8) Uiso 1.000000 GR . .
H2Wa H 0.583(2) 0.301(6) 0.1237(10) 0.129(6) Uiso 1.000000 GR . .
H2Wb H 0.610(4) 0.291(5) 0.219(5) 0.129(6) Uiso 1.000000 GR . .
H2Wc H 0.6497(18) 0.3896(11) 0.218(5) 0.129(6) Uiso 1.000000 GR . .
H10 H 0.8211(5) 0.8455(6) 0.2277(6) 0.038(2) Uiso 1.000000 R . .
H34a H 0.367(5) 0.433(6) 0.1287(12) 0.172(8) Uiso 1.000000 GR . .
H34b H 0.4435(15) 0.453(8) 0.223(7) 0.172(8) Uiso 1.000000 GR . .
H34c H 0.375(6) 0.5370(19) 0.224(7) 0.172(8) Uiso 1.000000 GR . .
H35a H 0.5564(8) 0.5544(7) 0.2044(8) 0.072(3) Uiso 1.000000 R . .
H35b H 0.5201(8) 0.4686(7) 0.0966(8) 0.072(3) Uiso 1.000000 R . .
H36a H 1.0674(14) 0.877(4) -0.079(3) 0.089(4) Uiso 1.000000 GR . .
H36b H 1.121(4) 0.925(2) 0.0308(16) 0.089(4) Uiso 1.000000 GR . .
H36c H 1.150(2) 0.821(2) -0.047(5) 0.089(4) Uiso 1.000000 GR . .
H37 H 0.7872(7) 1.6899(7) 0.4617(7) 0.068(2) Uiso 0.801(9) R . 1
H37a H 0.7811(7) 1.6853(7) 0.4625(7) 0.068(2) Uiso 0.199(9) R . 2
H38 H 0.9609(7) 1.6911(7) 0.4288(7) 0.065(2) Uiso 0.801(9) R . 1
H38a H 0.9537(7) 1.6951(7) 0.4306(7) 0.065(2) Uiso 0.199(9) R . 2
H42 H 1.0237(7) 1.3477(6) 0.3079(6) 0.054(2) Uiso 1.000000 R . .
H45 H 0.4790(8) 0.7398(8) 0.3545(8) 0.084(3) Uiso 0.706(10) R . 1
H45a H 0.4870(8) 0.7408(8) 0.3537(8) 0.084(3) Uiso 0.294(10) R . 2
H46 H 0.3221(8) 0.8203(8) 0.3800(8) 0.097(3) Uiso 0.706(10) R . 1
H46a H 0.3265(8) 0.8137(8) 0.3791(8) 0.097(3) Uiso 0.294(10) R . 2
H50 H 0.4197(7) 1.1412(7) 0.3996(7) 0.060(3) Uiso 1.000000 R . .
H4a H 0.3947(7) 0.6051(6) 0.1200(6) 0.069(3) Uiso 1.000000 R . .
H2W H 0.803(17) 0.375(6) 0.6295(18) 0.194(6) Uiso 1.000000 GR . .
H3W H 0.731(6) 0.229(7) 0.161(10) 0.126(4) Uiso 1.000000 GR . .
H32a H 1.079(2) 0.5183(18) -0.071(2) 0.095(5) Uiso 0.60(3) R . 1
H32b H 1.029(2) 0.5242(18) -0.164(2) 0.095(5) Uiso 0.60(3) R . 1
H33a H 1.170(2) 0.476(9) -0.2304(16) 0.110(8) Uiso 0.60(3) GR . 1
H33b H 1.239(4) 0.5665(17) -0.140(8) 0.110(8) Uiso 0.60(3) GR . 1
H33c H 1.218(6) 0.463(8) -0.141(8) 0.110(8) Uiso 0.60(3) GR . 1
H33d H 1.119(13) 0.506(11) -0.198(3) 0.121(14) Uiso 0.40(3) GR . 2
H33e H 1.105(16) 0.430(3) -0.158(7) 0.121(14) Uiso 0.40(3) GR . 2
H33f H 1.018(3) 0.499(12) -0.157(7) 0.121(14) Uiso 0.40(3) GR . 2
H22a H 0.3823(7) 0.831(2) 0.164(3) 0.095(4) Uiso 1.000000 GR . .
H22b H 0.3494(18) 0.766(5) 0.051(2) 0.095(4) Uiso 1.000000 GR . .
H22c H 0.3449(16) 0.716(3) 0.118(5) 0.095(4) Uiso 1.000000 GR . .
H5a H 1.1647(8) 0.6984(6) -0.0438(8) 0.093(3) Uiso 1.000000 R . 1
H32c H 1.22(3) 0.57(2) -0.04(2) 0.105(13) Uiso 0.40(3) . . 2
H32d H 1.11(3) 0.57(2) -0.00(2) 0.105(13) Uiso 0.40(3) . . 2


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 C2 3.202(8) . ?
Tb1 N1 2.503(6) . ?
Tb1 N2 2.609(6) . ?
Tb1 O1 2.274(6) . ?
Tb1 O2A 2.482(5) . ?
Tb1 O4 2.349(5) . ?
Tb1 O5 2.327(5) . ?
Tb1 O6 2.340(5) . ?
Tb1 O7 2.344(5) . ?
C1 C2 1.437(11) . ?
C1 C6 1.416(11) . ?
C1 N1 1.354(9) . ?
C1W O2W 1.365(15) . ?
C1W H1Wa 0.9600 . ?
C1W H1Wb 0.9600 . ?
C1W H1Wc 0.9600 . ?
C2 C3 1.380(12) . ?
C2 O1 1.320(10) . ?
C2W O3W 1.363(13) . ?
C2W H2Wa 0.9600 . ?
C2W H2Wb 0.9600 . ?
C2W H2Wc 0.9600 . ?
C3 C4 1.403(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.352(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.422(11) . ?
C7 C8 1.355(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.459(11) . ?
C9 N1 1.328(9) . ?
C10 N2 1.289(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.469(11) . ?
C11 N3 1.359(9) . ?
C11 O2A 1.238(9) . ?
C12 C13 1.381(11) . ?
C12 C17 1.385(11) . ?
C13 C14 1.381(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.518(11) . ?
C18 C19 1.504(11) . ?
C18 C31 1.509(11) . ?
C18 N3 1.517(9) . ?
C19 C20 1.391(11) . ?
C19 C25 1.390(11) . ?
C20 C21 1.377(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.508(13) . ?
C21 C23 1.414(12) . ?
C22 H22a 0.9600 . ?
C22 H22b 0.9600 . ?
C22 H22c 0.9600 . ?
C23 C24 1.383(13) . ?
C23 N4 1.374(10) . ?
C24 C25 1.388(12) . ?
C24 H24 0.9300 . ?
C25 O2 1.374(10) . ?
C26 C27 1.391(12) . ?
C26 C31 1.371(11) . ?
C26 O2 1.378(10) . ?
C27 C28 1.371(13) . ?
C27 H27 0.9300 . ?
C29 C30 1.364(11) . ?
C29 C36 1.507(12) . ?
C29 C28 1.408(11) . ?
C30 C31 1.414(11) . ?
C30 H30 0.9300 . ?
C34 C35 1.507(16) . ?
C34 H34a 0.9600 . ?
C34 H34b 0.9600 . ?
C34 H34c 0.9600 . ?
C35 N4 1.456(12) . ?
C35 H35a 0.9700 . ?
C35 H35b 0.9700 . ?
C36 H36a 0.9600 . ?
C36 H36b 0.9600 . ?
C36 H36c 0.9600 . ?
C37 C38 1.357(9) . ?
C37 S1A 1.664(9) . ?
C37 C39B 1.54(3) . ?
C37 H37 0.9300 . ?
C37 H37a 0.9300 . ?
C38 C39A 1.449(16) . ?
C38 S1B 1.551(18) . ?
C38 H38 0.9300 . ?
C38 H38a 0.9300 . ?
C40 C41 1.475(9) . ?
C40 C39A 1.365(9) . ?
C40 S1A 1.706(7) . ?
C40 C39B 1.364(11) . ?
C40 S1B 1.697(9) . ?
C41 C42 1.399(11) . ?
C41 O5 1.274(9) . ?
C42 C43 1.371(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.512(11) . ?
C43 O4 1.271(9) . ?
C44 F1 1.326(10) . ?
C44 F2 1.318(10) . ?
C44 F3 1.349(11) . ?
C45 C46 1.357(10) . ?
C45 S2A 1.658(10) . ?
C45 C47B 1.52(3) . ?
C45 H45 0.9300 . ?
C45 H45a 0.9300 . ?
C46 C47A 1.43(2) . ?
C46 S2B 1.504(18) . ?
C46 H46 0.9300 . ?
C46 H46a 0.9300 . ?
C48 C49 1.464(10) . ?
C48 C47A 1.367(10) . ?
C48 S2A 1.699(8) . ?
C48 C47B 1.369(11) . ?
C48 S2B 1.695(9) . ?
C49 C50 1.391(11) . ?
C49 O7 1.286(9) . ?
C50 C51 1.353(13) . ?
C50 H50 0.9300 . ?
N2 N3 1.359(8) . ?
N4 H4a 0.8600 . ?
C51 C52 1.538(13) . ?
C51 O6 1.267(11) . ?
C52 F4A 1.32(3) . ?
C52 F5A 1.36(2) . ?
C52 F6A 1.30(3) . ?
C52 F4B 1.37(2) . ?
C52 F5B 1.30(2) . ?
C52 F6B 1.33(2) . ?
C39A H39A 0.9300 . ?
C39B H39B 0.9300 . ?
C47A H47A 0.9300 . ?
C47B H47B 0.9300 . ?
O2W H2W 0.8200 . ?
O3W H3W 0.8200 . ?
C28 N5 1.366(12) . ?
N5 C32A 1.57(2) . ?
N5 H5a 0.8600 . ?
C32A C33A 1.56(3) . ?
C32A H32a 0.9700 . ?
C32A H32b 0.9700 . ?
C33A H33a 0.9600 . ?
C33A H33b 0.9600 . ?
C33A H33c 0.9600 . ?
C32B C33B 1.51(6) . ?
C32B H32c 1.0(3) . ?
C32B H32d 1.0(3) . ?
C33B H33d 0.9600 . ?
C33B H33e 0.9600 . ?
C33B H33f 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Tb1 C2 46.8(2) . . ?
N2 Tb1 C2 107.7(2) . . ?
N2 Tb1 N1 60.97(19) . . ?
O1 Tb1 C2 20.0(2) . . ?
O1 Tb1 N1 66.7(2) . . ?
O1 Tb1 N2 127.4(2) . . ?
O2A Tb1 C2 170.18(19) . . ?
O2A Tb1 N1 123.56(18) . . ?
O2A Tb1 N2 62.59(18) . . ?
O2A Tb1 O1 168.96(18) . . ?
O4 Tb1 C2 93.7(2) . . ?
O4 Tb1 N1 83.48(18) . . ?
O4 Tb1 N2 74.41(18) . . ?
O4 Tb1 O1 95.3(2) . . ?
O4 Tb1 O2A 82.56(19) . . ?
O5 Tb1 C2 105.4(2) . . ?
O5 Tb1 N1 142.6(2) . . ?
O5 Tb1 N2 134.28(19) . . ?
O5 Tb1 O1 86.8(2) . . ?
O5 Tb1 O2A 82.19(19) . . ?
O5 Tb1 O4 72.86(19) . . ?
O6 Tb1 C2 100.9(2) . . ?
O6 Tb1 N1 129.0(2) . . ?
O6 Tb1 N2 128.77(19) . . ?
O6 Tb1 O1 88.5(2) . . ?
O6 Tb1 O2A 87.2(2) . . ?
O6 Tb1 O4 145.2(2) . . ?
O6 Tb1 O5 72.9(2) . . ?
O7 Tb1 C2 90.3(2) . . ?
O7 Tb1 N1 71.38(19) . . ?
O7 Tb1 N2 67.42(18) . . ?
O7 Tb1 O1 101.2(2) . . ?
O7 Tb1 O2A 87.00(19) . . ?
O7 Tb1 O4 140.97(19) . . ?
O7 Tb1 O5 142.57(19) . . ?
O7 Tb1 O6 70.90(19) . . ?
C6 C1 C2 122.3(7) . . ?
N1 C1 C2 114.9(7) . . ?
N1 C1 C6 122.7(7) . . ?
H1Wa C1W O2W 109.5 . . ?
H1Wb C1W O2W 109.5 . . ?
H1Wb C1W H1Wa 109.5 . . ?
H1Wc C1W O2W 109.5 . . ?
H1Wc C1W H1Wa 109.5 . . ?
H1Wc C1W H1Wb 109.5 . . ?
C1 C2 Tb1 82.0(5) . . ?
C3 C2 Tb1 161.7(7) . . ?
C3 C2 C1 115.8(8) . . ?
O1 C2 Tb1 36.2(3) . . ?
O1 C2 C1 118.1(7) . . ?
O1 C2 C3 126.0(8) . . ?
H2Wa C2W O3W 109.5 . . ?
H2Wb C2W O3W 109.5 . . ?
H2Wb C2W H2Wa 109.5 . . ?
H2Wc C2W O3W 109.5 . . ?
H2Wc C2W H2Wa 109.5 . . ?
H2Wc C2W H2Wb 109.5 . . ?
C4 C3 C2 121.4(9) . . ?
H3 C3 C2 119.3(5) . . ?
H3 C3 C4 119.3(5) . . ?
C5 C4 C3 122.4(9) . . ?
H4 C4 C3 118.8(5) . . ?
H4 C4 C5 118.8(6) . . ?
C6 C5 C4 119.7(9) . . ?
H5 C5 C4 120.1(6) . . ?
H5 C5 C6 120.1(5) . . ?
C5 C6 C1 118.3(8) . . ?
C7 C6 C1 116.6(7) . . ?
C7 C6 C5 125.0(8) . . ?
C8 C7 C6 119.9(7) . . ?
H7 C7 C6 120.0(4) . . ?
H7 C7 C8 120.0(5) . . ?
C9 C8 C7 119.5(7) . . ?
H8 C8 C7 120.3(5) . . ?
H8 C8 C9 120.3(4) . . ?
C10 C9 C8 122.4(7) . . ?
N1 C9 C8 122.5(7) . . ?
N1 C9 C10 115.0(6) . . ?
N2 C10 C9 116.4(7) . . ?
H10 C10 C9 121.8(4) . . ?
H10 C10 N2 121.8(4) . . ?
N3 C11 C12 106.5(6) . . ?
O2A C11 C12 129.4(7) . . ?
O2A C11 N3 124.1(7) . . ?
C13 C12 C11 129.2(8) . . ?
C17 C12 C11 108.6(7) . . ?
C17 C12 C13 122.2(7) . . ?
C14 C13 C12 116.6(8) . . ?
H13 C13 C12 121.7(5) . . ?
H13 C13 C14 121.7(5) . . ?
C15 C14 C13 121.5(8) . . ?
H14 C14 C13 119.2(5) . . ?
H14 C14 C15 119.2(5) . . ?
C16 C15 C14 121.6(9) . . ?
H15 C15 C14 119.2(5) . . ?
H15 C15 C16 119.2(6) . . ?
C17 C16 C15 116.9(8) . . ?
H16 C16 C15 121.6(6) . . ?
H16 C16 C17 121.6(5) . . ?
C16 C17 C12 121.1(7) . . ?
C18 C17 C12 111.8(7) . . ?
C18 C17 C16 127.0(7) . . ?
C19 C18 C17 111.7(6) . . ?
C31 C18 C17 112.3(7) . . ?
C31 C18 C19 111.1(6) . . ?
N3 C18 C17 98.4(6) . . ?
N3 C18 C19 110.5(6) . . ?
N3 C18 C31 112.2(6) . . ?
C20 C19 C18 122.4(7) . . ?
C25 C19 C18 121.1(7) . . ?
C25 C19 C20 116.6(7) . . ?
C21 C20 C19 123.4(8) . . ?
H20 C20 C19 118.3(5) . . ?
H20 C20 C21 118.3(5) . . ?
C22 C21 C20 120.9(8) . . ?
C23 C21 C20 118.8(8) . . ?
C23 C21 C22 120.3(8) . . ?
H22a C22 C21 109.5 . . ?
H22b C22 C21 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C21 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
C24 C23 C21 118.5(8) . . ?
N4 C23 C21 120.2(8) . . ?
N4 C23 C24 121.2(8) . . ?
C25 C24 C23 120.9(8) . . ?
H24 C24 C23 119.6(5) . . ?
H24 C24 C25 119.6(5) . . ?
C24 C25 C19 121.6(8) . . ?
O2 C25 C19 123.4(7) . . ?
O2 C25 C24 115.0(7) . . ?
C31 C26 C27 122.1(8) . . ?
O2 C26 C27 115.4(7) . . ?
O2 C26 C31 122.5(7) . . ?
C28 C27 C26 120.8(8) . . ?
H27 C27 C26 119.6(5) . . ?
H27 C27 C28 119.6(5) . . ?
C36 C29 C30 121.3(7) . . ?
C28 C29 C30 118.6(8) . . ?
C28 C29 C36 120.1(7) . . ?
C31 C30 C29 123.6(7) . . ?
H30 C30 C29 118.2(5) . . ?
H30 C30 C31 118.2(5) . . ?
C26 C31 C18 122.3(7) . . ?
C30 C31 C18 121.8(7) . . ?
C30 C31 C26 115.7(7) . . ?
H34a C34 C35 109.5 . . ?
H34b C34 C35 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C35 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
N4 C35 C34 110.6(10) . . ?
H35a C35 C34 109.5(7) . . ?
H35a C35 N4 109.5(5) . . ?
H35b C35 C34 109.5(7) . . ?
H35b C35 N4 109.5(5) . . ?
H35b C35 H35a 108.09083984(2) . . ?
H36a C36 C29 109.5 . . ?
H36b C36 C29 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 C29 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
H37 C37 S1A 122.6(3) . . ?
H37a C37 C39B 129.3(9) . . ?
H38 C38 C39A 125.4(6) . . ?
H38a C38 S1B 118.4(5) . . ?
S1A C40 C39A 111.1(8) . . ?
S1B C40 C39B 110.1(18) . . ?
C42 C41 C40 120.5(6) . . ?
O5 C41 C40 115.9(6) . . ?
O5 C41 C42 123.6(6) . . ?
C43 C42 C41 122.8(7) . . ?
H42 C42 C41 118.6(4) . . ?
H42 C42 C43 118.6(5) . . ?
C44 C43 C42 117.8(7) . . ?
O4 C43 C42 128.9(8) . . ?
O4 C43 C44 113.3(7) . . ?
F1 C44 C43 111.9(7) . . ?
F2 C44 C43 114.7(8) . . ?
F2 C44 F1 107.5(8) . . ?
F3 C44 C43 111.0(8) . . ?
F3 C44 F1 104.4(8) . . ?
F3 C44 F2 106.8(8) . . ?
H45 C45 S2A 123.1(4) . . ?
H45a C45 C47B 129.8(10) . . ?
H46 C46 C47A 125.0(8) . . ?
H46a C46 S2B 118.0(5) . . ?
S2A C48 C47A 110.2(11) . . ?
S2B C48 C47B 107.7(17) . . ?
C50 C49 C48 123.1(7) . . ?
O7 C49 C48 113.8(6) . . ?
O7 C49 C50 123.1(7) . . ?
C51 C50 C49 121.5(8) . . ?
H50 C50 C49 119.2(5) . . ?
H50 C50 C51 119.2(5) . . ?
C1 N1 Tb1 115.7(5) . . ?
C9 N1 Tb1 125.1(5) . . ?
C9 N1 C1 118.6(6) . . ?
C10 N2 Tb1 122.1(5) . . ?
N3 N2 Tb1 116.5(4) . . ?
N3 N2 C10 121.4(6) . . ?
C18 N3 C11 114.4(6) . . ?
N2 N3 C11 115.5(6) . . ?
N2 N3 C18 129.4(6) . . ?
C35 N4 C23 121.2(8) . . ?
H4a N4 C23 119.4(5) . . ?
H4a N4 C35 119.4(5) . . ?
C52 C51 C50 117.3(9) . . ?
O6 C51 C50 129.7(8) . . ?
O6 C51 C52 112.9(9) . . ?
F5A C52 F4A 105.0(16) . . ?
F6A C52 F4A 109.2(19) . . ?
F6A C52 F5A 108.1(15) . . ?
F5B C52 F4B 106.9(16) . . ?
F6B C52 F4B 103.2(15) . . ?
F6B C52 F5B 108.0(14) . . ?
C40 C39A C38 112.7(12) . . ?
C40 S1A C37 92.0(4) . . ?
C40 C39B C37 113(2) . . ?
C40 S1B C38 92.2(8) . . ?
C2 O1 Tb1 123.8(5) . . ?
C48 C47A C46 113.2(16) . . ?
C48 S2A C45 92.8(5) . . ?
C48 C47B C45 115(2) . . ?
C48 S2B C46 93.5(8) . . ?
C11 O2A Tb1 121.3(5) . . ?
C26 O2 C25 118.3(6) . . ?
H2W O2W C1W 109.5 . . ?
H3W O3W C2W 109.5 . . ?
C43 O4 Tb1 132.7(5) . . ?
C41 O5 Tb1 137.9(5) . . ?
C51 O6 Tb1 135.2(6) . . ?
C49 O7 Tb1 139.2(5) . . ?
C29 C28 C27 119.0(8) . . ?
H5a N5 C32A 122.3(10) . . ?
C33A C32A N5 107.6(17) . . ?
H32a C32A N5 110.2(11) . . ?
H32a C32A C33A 110.2(12) . . ?
H32b C32A N5 110.2(13) . . ?
H32b C32A C33A 110.2(16) . . ?
H32b C32A H32a 108.5 . . ?
H33a C33A C32A 109.5 . . ?
H33b C33A C32A 109.5 . . ?
H33b C33A H33a 109.5 . . ?
H33c C33A C32A 109.5 . . ?
H33c C33A H33a 109.5 . . ?
H33c C33A H33b 109.5 . . ?
H32c C32B C33B 109(20) . . ?
H32d C32B C33B 110(19) . . ?
H32d C32B H32c 110(27) . . ?
H33d C33B C32B 109.5 . . ?
H33e C33B C32B 109.5 . . ?
H33e C33B H33d 109.5 . . ?
H33f C33B C32B 109.5 . . ?
H33f C33B H33d 109.5 . . ?
H33f C33B H33e 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C37 C38 1 3
C40 C39A 1 3
C40 S1A 1 4
C40 C39B 1 3
C40 S1B 1 4
C41 C39A 1 1
C41 S1A 1 2
C41 C39B 1 1
C41 S1B 1 2
C45 C46 1 3
C48 C47A 1 3
C48 S2A 1 4
C48 C47B 1 3
C48 S2B 1 4
C49 C47A 1 1
C49 S2A 1 2
C49 C47B 1 1
C49 S2B 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0100 2.5561 0.0065 0.0092
2 0.0100 2.7673 0.0201 0.0291
3 0.0100 1.3631 0.0049 0.0066
4 0.0100 1.6993 0.0040 0.0067

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C37 C38 0.0100 0.0580 0.0011
C37 C40 0.0200 0.0353 -0.0029
C37 C39A 0.0200 0.0447 0.0014
C37 S1A 0.0100 0.0405 0.0027
C37 C39B 0.0100 0.0361 0.0012
C37 S1B 0.0200 0.0486 -0.0008
C38 C40 0.0200 0.0334 -0.0004
C38 C39A 0.0100 0.0387 0.0026
C38 S1A 0.0200 0.0446 -0.0004
C38 C39B 0.0200 0.0414 0.0009
C38 S1B 0.0100 0.0436 0.0048
C40 C39A 0.0100 0.0385 -0.0049
C40 S1A 0.0100 0.0424 -0.0001
C40 C39B 0.0100 0.0432 -0.0028
C40 S1B 0.0100 0.0363 0.0017
C45 C46 0.0100 0.0980 -0.0028
C45 C48 0.0200 0.0614 -0.0008
C45 C47A 0.0200 0.0961 -0.0068
C45 S2A 0.0100 0.0398 0.0059
C45 C47B 0.0100 0.0410 0.0014
C45 S2B 0.0200 0.1015 -0.0098
C46 C48 0.0200 0.0416 0.0064
C46 C47A 0.0100 0.0946 0.0006
C46 S2A 0.0200 0.0454 -0.0041
C46 C47B 0.0200 0.0396 -0.0031
C46 S2B 0.0100 0.1141 0.0017
C48 C47A 0.0100 0.0365 -0.0123
C48 S2A 0.0100 0.0676 0.0061
C48 C47B 0.0100 0.0732 -0.0016
C48 S2B 0.0100 0.0291 0.0055
C51 C52 0.0100 0.0338 -0.0075
C51 F4A 0.0200 0.0594 0.0002
C51 F5A 0.0200 0.0325 -0.0043
C51 F6A 0.0200 0.0256 -0.0015
C51 F4B 0.0200 0.0532 -0.0050
C51 F5B 0.0200 0.0389 0.0069
C51 F6B 0.0200 0.0214 0.0028
C52 F4A 0.0100 0.1181 -0.0004
C52 F5A 0.0100 0.0654 0.0018
C52 F6A 0.0100 0.0622 0.0049
C52 F4B 0.0100 0.1081 0.0023
C52 F5B 0.0100 0.0629 0.0032
C52 F6B 0.0100 0.0627 0.0076
F4A F5A 0.0200 0.1132 0.0205
F4A F6A 0.0200 0.1326 -0.0108
F4A F4B 0.0200 0.0864 0.0193
F4A F5B 0.0200 0.1294 -0.0323
F4A F6B 0.0200 0.1254 0.0165
F5A F6A 0.0200 0.0778 0.0229
F5A F4B 0.0200 0.0997 -0.0104
F5A F5B 0.0200 0.1470 -0.0680
F5A F6B 0.0200 0.0962 -0.0037
F6A F4B 0.0200 0.1496 0.0238
F6A F5B 0.0200 0.0753 -0.0121
F6A F6B 0.0200 0.1053 -0.0124
F4B F5B 0.0200 0.1022 -0.0253
F4B F6B 0.0200 0.1345 0.0125
F5B F6B 0.0200 0.0930 0.0032
C39A S1A 0.0200 0.0468 0.0002
C39A C39B 0.0200 0.0471 -0.0002
C39A S1B 0.0200 0.0465 0.0016
S1A C39B 0.0200 0.0465 -0.0007
S1A S1B 0.0200 0.0467 0.0002
C39B S1B 0.0200 0.0470 0.0006
C47A S2A 0.0200 0.0637 0.0023
C47A C47B 0.0200 0.0643 0.0006
C47A S2B 0.0200 0.0497 0.0100
S2A C47B 0.0200 0.0638 -0.0018
S2A S2B 0.0200 0.0601 0.0041
C47B S2B 0.0200 0.0603 0.0056
C28 N5 0.0100 0.0349 -0.0122
C28 C32A 0.0200 0.0370 -0.0104
N5 C32A 0.0100 0.0640 -0.0012
N5 C33A 0.0200 0.0384 0.0094
C32A C33A 0.0100 0.0453 0.0084
C32B C33B 0.0100 0.1183 0.0045

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C37 C38 0.0100
C37 S1A 0.0100
C37 C39B 0.0100
C38 C39A 0.0100
C38 S1B 0.0100
C40 C39A 0.0100
C40 S1A 0.0100
C40 C39B 0.0100
C40 S1B 0.0100
C45 C46 0.0100
C45 S2A 0.0100
C45 C47B 0.0100
C46 C47A 0.0100
C46 S2B 0.0100
C48 C47A 0.0100
C48 S2A 0.0100
C48 C47B 0.0100
C48 S2B 0.0100
C51 C52 0.0100
C52 F4A 0.0200
C52 F5A 0.0200
C52 F6A 0.0200
C52 F4B 0.0200
C52 F5B 0.0200
C52 F6B 0.0200
C28 N5 0.0100
N5 C32A 0.0100
C32A C33A 0.0100
C32B C33B 0.0100
####################################################################### 
# 
# 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_complex6
_database_code_depnum_ccdc_archive 'CCDC 1400475'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-07-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H40 F6 Ho N5 O7 S2, 2(C H4 O)'
_chemical_formula_sum            'C54 H48 F6 Ho N5 O9 S2'
_chemical_formula_weight         1254.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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                   13.023(4)
_cell_length_b                   15.037(4)
_cell_length_c                   15.687(4)
_cell_angle_alpha                117.673(4)
_cell_angle_beta                 96.46(2)
_cell_angle_gamma                92.48(2)
_cell_volume                     2687.3(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6956
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31041
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8394
_reflns_number_total             9359
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         9359
_refine_ls_number_restraints     416
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0458P)²+1.2436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0804
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H9 of O9, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H8 of O8
2. Restrained distances
 C4-S1A \\sim C4-S1B \\sim C12-S2A \\sim C12-S2B
 with sigma of 0.01
 C4-C3A \\sim C4-C3B \\sim C1-C2 \\sim C12-C11A \\sim C12-C11B \\sim C9-C10
 with sigma of 0.01
 C5-S1A \\sim C5-S1B \\sim C13-S2A \\sim C13-S2B
 with sigma of 0.01
 C5-C3A \\sim C5-C3B \\sim C13-C11A \\sim C13-C11B
 with sigma of 0.01
3. Restrained planarity
 C1, C2, C3A, C4, S1A
 with sigma of 0.01
 C1, C2, C3B, C4, S1B
 with sigma of 0.01
 C12, C11A, C9, C10, S2A
 with sigma of 0.01
 C12, C11B, C9, C10, S2B
 with sigma of 0.01
4. Rigid bond restraints
 C38, N1, C49A, C53A, C49B, C53B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C7, C8, F1A, F2A, F3A, F1B, F2B, F3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C48, N2, C66A, C67A, C66B, C67B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C4, S1A, S1B, C3A, C3B, C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C12, C11A, C11B, S2A, S2B, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
C38 \\sim N1 \\sim C49A \\sim C53A \\sim C49B \\sim C53B: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C7 \\sim C8 \\sim F1A \\sim F2A \\sim F3A \\sim F1B \\sim F2B \\sim F3B: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C48 \\sim N2 \\sim C66A \\sim C67A \\sim C66B \\sim C67B: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C4 \\sim S1A \\sim S1B \\sim C3A \\sim C3B \\sim C1 \\sim C2: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C12 \\sim C11A \\sim C11B \\sim S2A \\sim S2B \\sim C9 \\sim C10: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6. Others
 Sof(H2BB)=Sof(C66B)=Sof(H66C)=Sof(H66D)=Sof(C67B)=Sof(H67D)=Sof(H67E)=
 Sof(H67F)=1-FVAR(1)
 Sof(H2AA)=Sof(C66A)=Sof(H66A)=Sof(H66B)=Sof(C67A)=Sof(H67A)=Sof(H67B)=
 Sof(H67C)=FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(2)
 Sof(H1BB)=Sof(C49B)=Sof(H49C)=Sof(H49D)=Sof(C53B)=Sof(H53D)=Sof(H53E)=
 Sof(H53F)=1-FVAR(3)
 Sof(H1AA)=Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(C53A)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=FVAR(3)
 Sof(H1B)=Sof(H2B)=Sof(S1B)=Sof(C3B)=Sof(H3B)=1-FVAR(4)
 Sof(H1A)=Sof(H2A)=Sof(S1A)=Sof(C3A)=Sof(H3A)=FVAR(4)
 Sof(H9B)=Sof(H10A)=Sof(S2B)=Sof(C11B)=Sof(H11B)=1-FVAR(5)
 Sof(H9A)=Sof(H10)=Sof(S2A)=Sof(C11A)=Sof(H11A)=FVAR(5)
7.a Riding coordinates:
 O9(H9)
7.b Secondary CH2 refined with riding coordinates:
 C49A(H49A,H49B), C49B(H49C,H49D), C66A(H66A,H66B), C66B(H66C,H66D)
7.c Me refined with riding coordinates:
 C36(H36A,H36B,H36C), C57(H57A,H57B,H57C), C53A(H53A,H53B,H53C), C53B(H53D,
 H53E,H53F), C47(H47A,H47B,H47C), C67A(H67A,H67B,H67C), C67B(H67D,H67E,H67F)
7.d Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C6(H6), C9(H9A), C10(H10), C14(H14), C17(H17), C18(H18),
 C19(H19), C23(H23), C24(H24), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32),
  C39(H39), C40(H40), C45(H45), C46(H46), C3A(H3A), C3B(H3B), C11A(H11A),
 C11B(H11B), N1(H1AA), N2(H2AA)
7.e Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C)
7.f Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ho1 Ho 0.220520(11) 0.336300(10) 0.624270(11) 0.03504(7) Uani 1 d A . . .
C1 C 0.5252(5) 0.6968(4) 0.6377(3) 0.0820(14) Uani 1 d . . D U
H1A H 0.5173 0.7604 0.6434 0.098 Uiso 0.652(5) calc A 1 R .
H1B H 0.508(13) 0.759(13) 0.644(12) 0.098 Uiso 0.348(5) d A 2 R .
C2 C 0.6153(4) 0.6581(5) 0.6242(3) 0.0957(17) Uani 1 d A . D U
H2A H 0.6762 0.6886 0.6190 0.115 Uiso 0.652(5) calc A 1 R .
H2B H 0.672(15) 0.696(14) 0.620(13) 0.115 Uiso 0.348(5) d A 2 R .
C4 C 0.5042(2) 0.5340(3) 0.6297(2) 0.0525(9) Uani 1 d . . D U
C5 C 0.4554(2) 0.4419(3) 0.6251(2) 0.0439(8) Uani 1 d A . D .
C6 C 0.5082(3) 0.3576(3) 0.6052(3) 0.0527(9) Uani 1 d . . . .
H6 H 0.5792 0.3623 0.6030 0.063 Uiso 1 calc A . R .
C9 C 0.1748(4) -0.1305(3) 0.5589(3) 0.0719(12) Uani 1 d . . D U
H9A H 0.2125 -0.1860 0.5395 0.086 Uiso 0.770(5) calc B 1 R .
H9B H 0.219(18) -0.181(18) 0.539(17) 0.086 Uiso 0.230(5) d B 2 R .
C10 C 0.0783(4) -0.1348(3) 0.5763(3) 0.0674(11) Uani 1 d B . D U
H10 H 0.0397 -0.1914 0.5705 0.081 Uiso 0.770(5) calc B 1 R .
H10A H 0.048(17) -0.195(18) 0.570(16) 0.081 Uiso 0.230(5) d B 2 R .
C12 C 0.1122(3) 0.0325(3) 0.6082(2) 0.0477(8) Uani 1 d . . D U
C13 C 0.1054(3) 0.1387(2) 0.6336(3) 0.0431(8) Uani 1 d B . D .
C14 C 0.0195(3) 0.1862(3) 0.6744(3) 0.0541(9) Uani 1 d . . . .
H14 H -0.0279 0.1515 0.6915 0.065 Uiso 1 calc B . R .
C15 C 0.0029(3) 0.2817(3) 0.6900(3) 0.0426(8) Uani 1 d B . . .
C16 C -0.0932(3) 0.3244(3) 0.7334(3) 0.0557(10) Uani 1 d . . . .
C17 C 0.1053(4) 0.2636(4) 0.3144(3) 0.0647(11) Uani 1 d . . . .
H17 H 0.1025 0.1939 0.2765 0.078 Uiso 1 calc . . R .
C18 C 0.0802(4) 0.3236(4) 0.2698(3) 0.0710(13) Uani 1 d . . . .
H18 H 0.0616 0.2920 0.2026 0.085 Uiso 1 calc . . R .
C19 C 0.0816(3) 0.4245(4) 0.3198(3) 0.0619(11) Uani 1 d . . . .
H19 H 0.0662 0.4616 0.2872 0.074 Uiso 1 calc . . R .
C20 C 0.1344(3) 0.3070(3) 0.4144(3) 0.0457(8) Uani 1 d A . . .
C21 C 0.1319(2) 0.4143(3) 0.4685(2) 0.0388(7) Uani 1 d . . . .
C22 C 0.1068(3) 0.4741(3) 0.4226(3) 0.0460(8) Uani 1 d . . . .
C23 C 0.1087(3) 0.5779(3) 0.4837(3) 0.0487(9) Uani 1 d . . . .
H23 H 0.0929 0.6205 0.4572 0.058 Uiso 1 calc . . R .
C24 C 0.1335(3) 0.6170(3) 0.5821(3) 0.0440(8) Uani 1 d . . . .
H24 H 0.1357 0.6861 0.6227 0.053 Uiso 1 calc . . R .
C25 C 0.1555(2) 0.5518(2) 0.6213(2) 0.0349(7) Uani 1 d . . . .
C26 C 0.1840(2) 0.5886(2) 0.7253(2) 0.0341(6) Uani 1 d . . . .
H26 H 0.1826 0.6558 0.7706 0.041 Uiso 1 calc . . R .
C27 C 0.2820(2) 0.4724(2) 0.8608(2) 0.0357(7) Uani 1 d A . . .
C28 C 0.3212(3) 0.5171(3) 0.9644(2) 0.0397(7) Uani 1 d . . . .
C29 C 0.3646(3) 0.4726(3) 1.0177(3) 0.0524(9) Uani 1 d . . . .
H29 H 0.3732 0.4042 0.9884 0.063 Uiso 1 calc . . R .
C30 C 0.3945(4) 0.5341(4) 1.1156(3) 0.0694(12) Uani 1 d . . . .
H30 H 0.4251 0.5069 1.1535 0.083 Uiso 1 calc . . R .
C31 C 0.3803(4) 0.6351(4) 1.1590(3) 0.0736(13) Uani 1 d . . . .
H31 H 0.4004 0.6744 1.2258 0.088 Uiso 1 calc . . R .
C32 C 0.3372(4) 0.6791(3) 1.1058(3) 0.0591(10) Uani 1 d . . . .
H32 H 0.3281 0.7475 1.1355 0.071 Uiso 1 calc . . R .
C33 C 0.3080(3) 0.6190(3) 1.0076(2) 0.0406(7) Uani 1 d . . . .
C34 C 0.2626(3) 0.6502(2) 0.9336(2) 0.0371(7) Uani 1 d . . . .
C36 C 0.6248(4) 0.7368(5) 0.8892(4) 0.0782(14) Uani 1 d . . . .
H36A H 0.6334 0.6769 0.8955 0.117 Uiso 1 calc . . R .
H36B H 0.6707 0.7923 0.9401 0.117 Uiso 1 calc . . R .
H36C H 0.6409 0.7260 0.8271 0.117 Uiso 1 calc . . R .
C37 C 0.5134(3) 0.7608(3) 0.8970(3) 0.0538(9) Uani 1 d . . . .
C39 C 0.4421(3) 0.7014(3) 0.9106(3) 0.0489(8) Uani 1 d . . . .
H39 H 0.4632 0.6440 0.9125 0.059 Uiso 1 calc . . R .
C40 C 0.3790(4) 0.8675(3) 0.9018(3) 0.0630(11) Uani 1 d . . . .
H40 H 0.3563 0.9232 0.8973 0.076 Uiso 1 calc . . R .
C41 C 0.3397(3) 0.7209(3) 0.9218(2) 0.0404(7) Uani 1 d . . . .
C42 C 0.3111(3) 0.8071(3) 0.9202(3) 0.0499(9) Uani 1 d . . . .
C43 C 0.1617(3) 0.6954(2) 0.9557(2) 0.0387(7) Uani 1 d . . . .
C44 C 0.1456(3) 0.7871(3) 0.9606(3) 0.0475(8) Uani 1 d . . . .
C45 C 0.0815(3) 0.6488(3) 0.9783(3) 0.0461(8) Uani 1 d . . . .
H45 H 0.0901 0.5861 0.9747 0.055 Uiso 1 calc . . R .
C46 C 0.0567(3) 0.8328(3) 0.9899(3) 0.0572(10) Uani 1 d . . . .
H46 H 0.0484 0.8952 0.9927 0.069 Uiso 1 calc . . R .
N3 N 0.2458(2) 0.54761(19) 0.84473(18) 0.0342(6) Uani 1 d . . . .
N4 N 0.21107(19) 0.52224(19) 0.75052(18) 0.0314(5) Uani 1 d . . . .
N5 N 0.15502(19) 0.4534(2) 0.56551(18) 0.0337(6) Uani 1 d . . . .
O1 O 0.05690(18) 0.34050(18) 0.67121(19) 0.0447(5) Uani 1 d . . . .
O2 O 0.1778(2) 0.18233(18) 0.6163(2) 0.0528(6) Uani 1 d . . . .
O3 O 0.3664(2) 0.2486(2) 0.5922(2) 0.0590(7) Uani 1 d . . . .
O4 O 0.36050(18) 0.44306(19) 0.63611(19) 0.0480(6) Uani 1 d . . . .
O5 O 0.2145(2) 0.8391(2) 0.9345(3) 0.0662(8) Uani 1 d . . . .
O6 O 0.1641(2) 0.25861(18) 0.46259(18) 0.0491(6) Uani 1 d . . . .
O7 O 0.28007(19) 0.38504(17) 0.79543(17) 0.0422(5) Uani 1 d . . . .
C7 C 0.4588(3) 0.2693(3) 0.5891(3) 0.0516(9) Uani 1 d A . . U
C8 C 0.5202(4) 0.1768(4) 0.5591(4) 0.0771(12) Uani 1 d . . . U
F1A F 0.6238(6) 0.2047(7) 0.5879(11) 0.112(3) Uani 0.63(2) d A 1 . U
F2A F 0.5069(12) 0.1212(10) 0.4662(7) 0.115(3) Uani 0.63(2) d A 1 . U
F3A F 0.4962(11) 0.1192(11) 0.5970(13) 0.120(3) Uani 0.63(2) d A 1 . U
F1B F 0.6082(15) 0.1869(14) 0.533(2) 0.125(5) Uani 0.37(2) d A 2 . U
F2B F 0.4672(17) 0.0950(15) 0.4846(19) 0.128(6) Uani 0.37(2) d A 2 . U
F3B F 0.5326(19) 0.1542(14) 0.6293(14) 0.110(5) Uani 0.37(2) d A 2 . U
F4 F -0.1457(3) 0.2685(3) 0.7614(3) 0.1096(13) Uani 1 d B . . .
F5 F -0.1586(2) 0.3404(3) 0.6726(2) 0.0862(9) Uani 1 d B . . .
F6 F -0.0683(3) 0.4148(3) 0.8118(2) 0.1009(10) Uani 1 d B . . .
S1A S 0.42882(17) 0.62778(15) 0.64380(14) 0.0593(7) Uani 0.652(5) d A 1 D U
C3A C 0.6009(7) 0.5570(12) 0.6192(4) 0.087(3) Uani 0.652(5) d A 1 D U
H3A H 0.6531 0.5146 0.6097 0.104 Uiso 0.652(5) calc A 1 R .
S1B S 0.6285(4) 0.5546(6) 0.6157(3) 0.0807(16) Uani 0.348(5) d A 2 D U
C3B C 0.4605(13) 0.6170(7) 0.6403(4) 0.064(3) Uani 0.348(5) d A 2 D U
H3B H 0.3912 0.6233 0.6490 0.077 Uiso 0.348(5) calc A 2 R .
S2A S 0.22489(14) -0.01915(12) 0.57374(14) 0.0716(7) Uani 0.770(5) d B 1 D U
C11A C 0.0436(7) -0.0368(7) 0.6059(4) 0.067(2) Uani 0.770(5) d B 1 D U
H11A H -0.0224 -0.0228 0.6224 0.081 Uiso 0.770(5) calc B 1 R .
S2B S 0.0097(6) -0.0415(5) 0.6084(5) 0.0615(19) Uani 0.230(5) d B 2 D U
C11B C 0.1912(12) -0.0227(12) 0.5811(4) 0.070(4) Uani 0.230(5) d B 2 D U
H11B H 0.2542 0.0049 0.5763 0.084 Uiso 0.230(5) calc B 2 R .
O9 O 0.7831(8) 0.9255(7) 0.6652(6) 0.216(4) Uani 1 d . . . .
H9 H 0.7514 0.8666 0.6301 0.260 Uiso 1 d . . R .
C57 C 0.7523(10) 0.9895(10) 0.6369(10) 0.187(5) Uani 1 d . . . .
H57A H 0.7646 0.9673 0.5712 0.280 Uiso 1 calc . . R .
H57B H 0.7902 1.0547 0.6786 0.280 Uiso 1 calc . . R .
H57C H 0.6794 0.9941 0.6398 0.280 Uiso 1 calc . . R .
C38 C 0.4802(4) 0.8458(3) 0.8899(3) 0.0593(10) Uani 1 d C . . U
N1 N 0.5482(4) 0.9067(3) 0.8727(3) 0.0777(12) Uani 1 d . . . U
H1AA H 0.6136 0.9005 0.8774 0.093 Uiso 0.786(11) calc C 1 R .
H1BB H 0.61(2) 0.89(2) 0.87(2) 0.093 Uiso 0.214(11) d C 2 R .
C49A C 0.5090(8) 0.9816(10) 0.8466(10) 0.085(2) Uani 0.786(11) d C 1 . U
H49A H 0.4895 1.0384 0.9027 0.102 Uiso 0.786(11) calc C 1 R .
H49B H 0.4490 0.9521 0.7960 0.102 Uiso 0.786(11) calc C 1 R .
C53A C 0.6027(9) 1.0159(7) 0.8086(8) 0.125(3) Uani 0.786(11) d C 1 . U
H53A H 0.5822 1.0651 0.7891 0.187 Uiso 0.786(11) calc C 1 R .
H53B H 0.6217 0.9584 0.7540 0.187 Uiso 0.786(11) calc C 1 R .
H53C H 0.6611 1.0451 0.8598 0.187 Uiso 0.786(11) calc C 1 R .
C49B C 0.544(3) 0.987(4) 0.855(4) 0.073(4) Uani 0.214(11) d C 2 . U
H49C H 0.5089 1.0403 0.9010 0.088 Uiso 0.214(11) calc C 2 R .
H49D H 0.5131 0.9678 0.7888 0.088 Uiso 0.214(11) calc C 2 R .
C53B C 0.6608(12) 1.0123(12) 0.8729(11) 0.036(4) Uani 0.214(11) d C 2 . U
H53D H 0.6769 1.0711 0.8656 0.054 Uiso 0.214(11) calc C 2 R .
H53E H 0.6916 0.9565 0.8266 0.054 Uiso 0.214(11) calc C 2 R .
H53F H 0.6878 1.0256 0.9376 0.054 Uiso 0.214(11) calc C 2 R .
C35 C -0.0086(3) 0.6897(3) 1.0054(3) 0.0477(8) Uani 1 d . . . .
C47 C -0.0932(4) 0.6352(4) 1.0272(5) 0.0766(14) Uani 1 d . . . .
H47A H -0.0731 0.5709 1.0175 0.115 Uiso 1 calc . . R .
H47B H -0.1564 0.6252 0.9844 0.115 Uiso 1 calc . . R .
H47C H -0.1040 0.6748 1.0935 0.115 Uiso 1 calc . . R .
C48 C -0.0203(3) 0.7866(3) 1.0150(3) 0.0523(9) Uani 1 d D . . U
N2 N -0.1080(3) 0.8314(3) 1.0459(4) 0.0737(11) Uani 1 d . . . U
H2AA H -0.1638 0.7961 1.0418 0.088 Uiso 0.461(12) calc D 1 R .
H2BB H -0.151(8) 0.799(8) 1.063(8) 0.088 Uiso 0.539(12) d D 2 R .
C66A C -0.1037(14) 0.9429(14) 1.0867(14) 0.077(3) Uani 0.461(12) d D 1 . U
H66A H -0.1117 0.9594 1.0335 0.092 Uiso 0.461(12) calc D 1 R .
H66B H -0.0360 0.9737 1.1251 0.092 Uiso 0.461(12) calc D 1 R .
C67A C -0.1862(10) 0.9863(8) 1.1490(9) 0.081(3) Uani 0.461(12) d D 1 . U
H67A H -0.1804 1.0582 1.1735 0.121 Uiso 0.461(12) calc D 1 R .
H67B H -0.1778 0.9716 1.2025 0.121 Uiso 0.461(12) calc D 1 R .
H67C H -0.2535 0.9571 1.1109 0.121 Uiso 0.461(12) calc D 1 R .
C66B C -0.1359(12) 0.9250(11) 1.0529(11) 0.077(3) Uani 0.539(12) d D 2 . U
H66C H -0.2104 0.9276 1.0505 0.092 Uiso 0.539(12) calc D 2 R .
H66D H -0.1139 0.9351 1.0007 0.092 Uiso 0.539(12) calc D 2 R .
C67B C -0.0789(11) 1.0029(10) 1.1502(9) 0.099(4) Uani 0.539(12) d D 2 . U
H67D H -0.0919 1.0691 1.1602 0.149 Uiso 0.539(12) calc D 2 R .
H67E H -0.0057 0.9971 1.1519 0.149 Uiso 0.539(12) calc D 2 R .
H67F H -0.1028 0.9921 1.2007 0.149 Uiso 0.539(12) calc D 2 R .
O8 O 0.2788(4) 0.2241(3) 0.8509(4) 0.0990(12) Uani 1 d . . . .
H8 H 0.2734 0.2706 0.8376 0.149 Uiso 1 calc . . GR .
C54 C 0.3650(7) 0.1830(7) 0.8242(6) 0.135(3) Uani 1 d . . . .
H54A H 0.3747 0.1796 0.7631 0.202 Uiso 1 calc . . GR .
H54B H 0.3598 0.1161 0.8175 0.202 Uiso 1 calc . . GR .
H54C H 0.4231 0.2233 0.8727 0.202 Uiso 1 calc . . GR .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 N4 2.588(3) . ?
Ho1 N5 2.477(3) . ?
Ho1 O1 2.326(2) . ?
Ho1 O2 2.300(2) . ?
Ho1 O3 2.327(3) . ?
Ho1 O4 2.308(2) . ?
Ho1 O6 2.256(3) . ?
Ho1 O7 2.450(2) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.93(17) . ?
C1 C2 1.327(7) . ?
C1 S1A 1.633(5) . ?
C1 C3B 1.455(16) . ?
C2 H2A 0.9300 . ?
C2 H2B 0.9(2) . ?
C2 C3A 1.487(17) . ?
C2 S1B 1.517(11) . ?
C4 C5 1.466(5) . ?
C4 S1A 1.697(4) . ?
C4 C3A 1.339(8) . ?
C4 S1B 1.693(5) . ?
C4 C3B 1.341(8) . ?
C5 C6 1.390(5) . ?
C5 O4 1.267(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.350(6) . ?
C9 H9A 0.9300 . ?
C9 H9B 0.9(2) . ?
C9 C10 1.321(6) . ?
C9 S2A 1.670(5) . ?
C9 C11B 1.490(19) . ?
C10 H10 0.9300 . ?
C10 H10A 0.9(2) . ?
C10 C11A 1.436(11) . ?
C10 S2B 1.604(10) . ?
C12 C13 1.465(5) . ?
C12 S2A 1.714(4) . ?
C12 C11A 1.328(7) . ?
C12 S2B 1.701(6) . ?
C12 C11B 1.333(9) . ?
C13 C14 1.405(5) . ?
C13 O2 1.250(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(5) . ?
C15 C16 1.516(5) . ?
C15 O1 1.264(4) . ?
C16 F4 1.314(5) . ?
C16 F5 1.318(5) . ?
C16 F6 1.335(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.405(7) . ?
C17 C20 1.387(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.345(7) . ?
C19 H19 0.9300 . ?
C19 C22 1.416(6) . ?
C20 C21 1.436(5) . ?
C20 O6 1.312(5) . ?
C21 C22 1.418(5) . ?
C21 N5 1.343(4) . ?
C22 C23 1.399(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.363(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.403(5) . ?
C25 C26 1.453(5) . ?
C25 N5 1.323(4) . ?
C26 H26 0.9300 . ?
C26 N4 1.281(4) . ?
C27 C28 1.456(5) . ?
C27 N3 1.360(4) . ?
C27 O7 1.232(4) . ?
C28 C29 1.382(5) . ?
C28 C33 1.386(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.371(5) . ?
C33 C34 1.515(5) . ?
C34 C41 1.519(5) . ?
C34 C43 1.507(5) . ?
C34 N3 1.509(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 C37 1.515(6) . ?
C37 C39 1.362(5) . ?
C37 C38 1.415(6) . ?
C39 H39 0.9300 . ?
C39 C41 1.390(5) . ?
C40 H40 0.9300 . ?
C40 C42 1.387(5) . ?
C40 C38 1.384(7) . ?
C41 C42 1.375(5) . ?
C42 O5 1.370(5) . ?
C43 C44 1.372(5) . ?
C43 C45 1.399(5) . ?
C44 C46 1.385(5) . ?
C44 O5 1.381(4) . ?
C45 H45 0.9300 . ?
C45 C35 1.367(5) . ?
C46 H46 0.9300 . ?
C46 C48 1.387(6) . ?
N3 N4 1.358(4) . ?
O3 C7 1.242(5) . ?
C7 C8 1.538(6) . ?
C8 F1A 1.355(10) . ?
C8 F2A 1.285(10) . ?
C8 F3A 1.304(13) . ?
C8 F1B 1.286(16) . ?
C8 F2B 1.329(18) . ?
C8 F3B 1.29(2) . ?
C3A H3A 0.9300 . ?
C3B H3B 0.9300 . ?
C11A H11A 0.9300 . ?
C11B H11B 0.9300 . ?
O9 H9 0.8499 . ?
O9 C57 1.295(12) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C38 N1 1.381(5) . ?
N1 H1AA 0.8600 . ?
N1 H1BB 0.9(3) . ?
N1 C49A 1.459(16) . ?
N1 C49B 1.36(6) . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C49A C53A 1.583(14) . ?
C53A H53A 0.9600 . ?
C53A H53B 0.9600 . ?
C53A H53C 0.9600 . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?
C49B C53B 1.52(4) . ?
C53B H53D 0.9600 . ?
C53B H53E 0.9600 . ?
C53B H53F 0.9600 . ?
C35 C47 1.505(6) . ?
C35 C48 1.411(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 N2 1.372(5) . ?
N2 H2AA 0.8600 . ?
N2 H2BB 0.86(10) . ?
N2 C66A 1.486(19) . ?
N2 C66B 1.426(16) . ?
C66A H66A 0.9700 . ?
C66A H66B 0.9700 . ?
C66A C67A 1.50(2) . ?
C67A H67A 0.9600 . ?
C67A H67B 0.9600 . ?
C67A H67C 0.9600 . ?
C66B H66C 0.9700 . ?
C66B H66D 0.9700 . ?
C66B C67B 1.504(19) . ?
C67B H67D 0.9600 . ?
C67B H67E 0.9600 . ?
C67B H67F 0.9600 . ?
O8 H8 0.8200 . ?
O8 C54 1.320(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ho1 N4 61.39(8) . . ?
O1 Ho1 N4 74.32(8) . . ?
O1 Ho1 N5 83.13(8) . . ?
O1 Ho1 O3 145.13(9) . . ?
O1 Ho1 O7 83.08(9) . . ?
O2 Ho1 N4 134.67(9) . . ?
O2 Ho1 N5 141.96(9) . . ?
O2 Ho1 O1 73.19(9) . . ?
O2 Ho1 O3 72.66(10) . . ?
O2 Ho1 O4 142.34(9) . . ?
O2 Ho1 O7 82.47(9) . . ?
O3 Ho1 N4 128.13(9) . . ?
O3 Ho1 N5 129.61(9) . . ?
O3 Ho1 O7 85.72(10) . . ?
O4 Ho1 N4 67.37(8) . . ?
O4 Ho1 N5 72.05(9) . . ?
O4 Ho1 O1 140.87(8) . . ?
O4 Ho1 O3 70.69(9) . . ?
O4 Ho1 O7 86.50(9) . . ?
O6 Ho1 N4 128.31(9) . . ?
O6 Ho1 N5 67.11(9) . . ?
O6 Ho1 O1 96.07(10) . . ?
O6 Ho1 O2 85.96(10) . . ?
O6 Ho1 O3 88.36(10) . . ?
O6 Ho1 O4 101.24(10) . . ?
O6 Ho1 O7 168.14(8) . . ?
O7 Ho1 N4 62.93(8) . . ?
O7 Ho1 N5 124.32(8) . . ?
H1A C1 H1B 7.8 . . ?
C2 C1 H1A 121.4 . . ?
C2 C1 H1B 129(10) . . ?
C2 C1 S1A 117.1(5) . . ?
C2 C1 C3B 101.7(7) . . ?
S1A C1 H1A 121.4 . . ?
S1A C1 H1B 114(10) . . ?
C3B C1 H1A 136.8 . . ?
C3B C1 H1B 129(10) . . ?
C3B C1 S1A 15.4(5) . . ?
C1 C2 H2A 126.3 . . ?
C1 C2 H2B 119(10) . . ?
C1 C2 C3A 107.3(6) . . ?
C1 C2 S1B 121.5(5) . . ?
H2A C2 H2B 7.3 . . ?
C3A C2 H2A 126.3 . . ?
C3A C2 H2B 134(10) . . ?
C3A C2 S1B 14.2(5) . . ?
S1B C2 H2A 112.2 . . ?
S1B C2 H2B 119(10) . . ?
C5 C4 S1A 118.0(2) . . ?
C5 C4 S1B 126.4(4) . . ?
C3A C4 C5 130.7(8) . . ?
C3A C4 S1A 111.2(8) . . ?
C3A C4 S1B 4.3(10) . . ?
C3A C4 C3B 100.8(12) . . ?
S1B C4 S1A 115.5(4) . . ?
C3B C4 C5 128.5(8) . . ?
C3B C4 S1A 10.5(8) . . ?
C3B C4 S1B 105.1(8) . . ?
C6 C5 C4 122.2(3) . . ?
O4 C5 C4 115.1(3) . . ?
O4 C5 C6 122.6(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.3 . . ?
H9A C9 H9B 7.8 . . ?
C10 C9 H9A 122.0 . . ?
C10 C9 H9B 130(10) . . ?
C10 C9 S2A 115.9(4) . . ?
C10 C9 C11B 100.1(7) . . ?
S2A C9 H9A 122.0 . . ?
S2A C9 H9B 114(10) . . ?
C11B C9 H9A 137.9 . . ?
C11B C9 H9B 130(10) . . ?
C11B C9 S2A 15.9(6) . . ?
C9 C10 H10 126.0 . . ?
C9 C10 H10A 118(10) . . ?
C9 C10 C11A 108.0(5) . . ?
C9 C10 S2B 123.8(4) . . ?
H10 C10 H10A 8.0 . . ?
C11A C10 H10 126.0 . . ?
C11A C10 H10A 134(10) . . ?
C11A C10 S2B 15.9(4) . . ?
S2B C10 H10 110.2 . . ?
S2B C10 H10A 118(10) . . ?
C13 C12 S2A 119.0(2) . . ?
C13 C12 S2B 121.6(4) . . ?
C11A C12 C13 131.3(5) . . ?
C11A C12 S2A 109.7(5) . . ?
C11A C12 S2B 9.7(7) . . ?
C11A C12 C11B 99.2(11) . . ?
S2B C12 S2A 119.3(4) . . ?
C11B C12 C13 129.5(9) . . ?
C11B C12 S2A 10.6(9) . . ?
C11B C12 S2B 108.8(10) . . ?
C14 C13 C12 119.8(3) . . ?
O2 C13 C12 116.9(3) . . ?
O2 C13 C14 123.3(3) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.6(3) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 117.8(3) . . ?
O1 C15 C14 128.5(3) . . ?
O1 C15 C16 113.7(3) . . ?
F4 C16 C15 114.8(3) . . ?
F4 C16 F5 107.3(4) . . ?
F4 C16 F6 106.2(4) . . ?
F5 C16 C15 112.0(3) . . ?
F5 C16 F6 105.1(4) . . ?
F6 C16 C15 110.8(4) . . ?
C18 C17 H17 119.6 . . ?
C20 C17 H17 119.6 . . ?
C20 C17 C18 120.7(4) . . ?
C17 C18 H18 118.5 . . ?
C19 C18 C17 123.1(4) . . ?
C19 C18 H18 118.5 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C22 119.6(4) . . ?
C22 C19 H19 120.2 . . ?
C17 C20 C21 116.4(4) . . ?
O6 C20 C17 125.6(4) . . ?
O6 C20 C21 118.1(3) . . ?
C22 C21 C20 122.3(3) . . ?
N5 C21 C20 115.0(3) . . ?
N5 C21 C22 122.7(3) . . ?
C19 C22 C21 117.9(4) . . ?
C23 C22 C19 125.7(4) . . ?
C23 C22 C21 116.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.3(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 122.1(3) . . ?
N5 C25 C24 121.9(3) . . ?
N5 C25 C26 115.9(3) . . ?
C25 C26 H26 122.2 . . ?
N4 C26 C25 115.6(3) . . ?
N4 C26 H26 122.2 . . ?
N3 C27 C28 106.9(3) . . ?
O7 C27 C28 130.1(3) . . ?
O7 C27 N3 122.9(3) . . ?
C29 C28 C27 129.8(3) . . ?
C29 C28 C33 121.7(3) . . ?
C33 C28 C27 108.5(3) . . ?
C28 C29 H29 121.5 . . ?
C30 C29 C28 117.0(4) . . ?
C30 C29 H29 121.5 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(4) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.5(4) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 121.1 . . ?
C33 C32 C31 117.8(4) . . ?
C33 C32 H32 121.1 . . ?
C28 C33 C34 111.7(3) . . ?
C32 C33 C28 120.6(3) . . ?
C32 C33 C34 127.7(3) . . ?
C33 C34 C41 111.9(3) . . ?
C43 C34 C33 112.7(3) . . ?
C43 C34 C41 110.8(3) . . ?
C43 C34 N3 111.5(3) . . ?
N3 C34 C33 98.5(2) . . ?
N3 C34 C41 110.9(3) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
C39 C37 C36 121.3(4) . . ?
C39 C37 C38 118.0(4) . . ?
C38 C37 C36 120.7(4) . . ?
C37 C39 H39 117.8 . . ?
C37 C39 C41 124.3(4) . . ?
C41 C39 H39 117.8 . . ?
C42 C40 H40 119.6 . . ?
C38 C40 H40 119.6 . . ?
C38 C40 C42 120.7(4) . . ?
C39 C41 C34 122.0(3) . . ?
C42 C41 C34 121.4(3) . . ?
C42 C41 C39 116.6(3) . . ?
C41 C42 C40 121.4(4) . . ?
O5 C42 C40 115.0(4) . . ?
O5 C42 C41 123.6(3) . . ?
C44 C43 C34 122.0(3) . . ?
C44 C43 C45 116.3(3) . . ?
C45 C43 C34 121.6(3) . . ?
C43 C44 C46 121.9(3) . . ?
C43 C44 O5 122.9(3) . . ?
O5 C44 C46 115.2(3) . . ?
C43 C45 H45 118.0 . . ?
C35 C45 C43 124.1(3) . . ?
C35 C45 H45 118.0 . . ?
C44 C46 H46 119.6 . . ?
C44 C46 C48 120.8(3) . . ?
C48 C46 H46 119.6 . . ?
C27 N3 C34 114.2(3) . . ?
N4 N3 C27 116.0(3) . . ?
N4 N3 C34 129.4(2) . . ?
C26 N4 Ho1 122.2(2) . . ?
C26 N4 N3 121.6(3) . . ?
N3 N4 Ho1 115.89(17) . . ?
C21 N5 Ho1 115.7(2) . . ?
C25 N5 Ho1 124.3(2) . . ?
C25 N5 C21 119.3(3) . . ?
C15 O1 Ho1 132.9(2) . . ?
C13 O2 Ho1 138.6(2) . . ?
C7 O3 Ho1 135.6(3) . . ?
C5 O4 Ho1 140.2(2) . . ?
C42 O5 C44 118.1(3) . . ?
C20 O6 Ho1 123.4(2) . . ?
C27 O7 Ho1 122.2(2) . . ?
C6 C7 C8 118.6(4) . . ?
O3 C7 C6 129.2(3) . . ?
O3 C7 C8 112.1(4) . . ?
F1A C8 C7 111.5(6) . . ?
F2A C8 C7 111.5(7) . . ?
F2A C8 F1A 106.7(7) . . ?
F2A C8 F3A 107.4(8) . . ?
F2A C8 F1B 74.6(10) . . ?
F2A C8 F2B 35.2(11) . . ?
F2A C8 F3B 131.5(10) . . ?
F3A C8 C7 113.8(6) . . ?
F3A C8 F1A 105.4(8) . . ?
F3A C8 F2B 76.0(12) . . ?
F1B C8 C7 114.7(9) . . ?
F1B C8 F1A 33.9(10) . . ?
F1B C8 F3A 126.1(12) . . ?
F1B C8 F2B 105.8(11) . . ?
F1B C8 F3B 110.4(14) . . ?
F2B C8 C7 111.7(9) . . ?
F2B C8 F1A 131.4(9) . . ?
F3B C8 C7 109.2(9) . . ?
F3B C8 F1A 81.1(11) . . ?
F3B C8 F3A 29.4(8) . . ?
F3B C8 F2B 104.5(14) . . ?
C1 S1A C4 91.9(3) . . ?
C2 C3A H3A 123.8 . . ?
C4 C3A C2 112.5(11) . . ?
C4 C3A H3A 123.8 . . ?
C2 S1B C4 94.0(4) . . ?
C1 C3B H3B 121.1 . . ?
C4 C3B C1 117.7(13) . . ?
C4 C3B H3B 121.1 . . ?
C9 S2A C12 90.9(2) . . ?
C10 C11A H11A 122.3 . . ?
C12 C11A C10 115.4(7) . . ?
C12 C11A H11A 122.3 . . ?
C10 S2B C12 89.9(4) . . ?
C9 C11B H11B 121.3 . . ?
C12 C11B C9 117.4(14) . . ?
C12 C11B H11B 121.3 . . ?
C57 O9 H9 112.6 . . ?
O9 C57 H57A 109.5 . . ?
O9 C57 H57B 109.5 . . ?
O9 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C40 C38 C37 118.8(4) . . ?
N1 C38 C37 120.5(4) . . ?
N1 C38 C40 120.7(5) . . ?
C38 N1 H1AA 120.0 . . ?
C38 N1 H1BB 114(10) . . ?
C38 N1 C49A 120.0(6) . . ?
H1AA N1 H1BB 9.7 . . ?
C49A N1 H1AA 120.0 . . ?
C49A N1 H1BB 126(10) . . ?
C49B N1 C38 137.3(16) . . ?
C49B N1 H1AA 102.5 . . ?
C49B N1 H1BB 109(10) . . ?
C49B N1 C49A 18.0(16) . . ?
N1 C49A H49A 110.8 . . ?
N1 C49A H49B 110.8 . . ?
N1 C49A C53A 104.7(8) . . ?
H49A C49A H49B 108.9 . . ?
C53A C49A H49A 110.8 . . ?
C53A C49A H49B 110.8 . . ?
C49A C53A H53A 109.5 . . ?
C49A C53A H53B 109.5 . . ?
C49A C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
N1 C49B H49C 112.8 . . ?
N1 C49B H49D 112.8 . . ?
N1 C49B C53B 95(3) . . ?
H49C C49B H49D 110.3 . . ?
C53B C49B H49C 112.8 . . ?
C53B C49B H49D 112.8 . . ?
C49B C53B H53D 109.5 . . ?
C49B C53B H53E 109.5 . . ?
C49B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C45 C35 C47 121.8(3) . . ?
C45 C35 C48 118.2(3) . . ?
C48 C35 C47 120.0(3) . . ?
C35 C47 H47A 109.5 . . ?
C35 C47 H47B 109.5 . . ?
C35 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 C35 118.6(3) . . ?
N2 C48 C46 121.7(4) . . ?
N2 C48 C35 119.6(4) . . ?
C48 N2 H2AA 121.0 . . ?
C48 N2 H2BB 116(7) . . ?
C48 N2 C66A 118.0(8) . . ?
C48 N2 C66B 127.1(8) . . ?
H2AA N2 H2BB 22.5 . . ?
C66A N2 H2AA 121.0 . . ?
C66A N2 H2BB 121(7) . . ?
C66B N2 H2AA 108.0 . . ?
C66B N2 H2BB 117(7) . . ?
C66B N2 C66A 22.9(9) . . ?
N2 C66A H66A 109.1 . . ?
N2 C66A H66B 109.1 . . ?
N2 C66A C67A 112.5(13) . . ?
H66A C66A H66B 107.8 . . ?
C67A C66A H66A 109.1 . . ?
C67A C66A H66B 109.1 . . ?
C66A C67A H67A 109.5 . . ?
C66A C67A H67B 109.5 . . ?
C66A C67A H67C 109.5 . . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
N2 C66B H66C 111.0 . . ?
N2 C66B H66D 111.0 . . ?
N2 C66B C67B 103.9(11) . . ?
H66C C66B H66D 109.0 . . ?
C67B C66B H66C 111.0 . . ?
C67B C66B H66D 111.0 . . ?
C66B C67B H67D 109.5 . . ?
C66B C67B H67E 109.5 . . ?
C66B C67B H67F 109.5 . . ?
H67D C67B H67E 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C54 O8 H8 109.5 . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O3 C7 C6 0.2(7) . . . . ?
Ho1 O3 C7 C8 -177.7(3) . . . . ?
C1 C2 C3A C4 -0.3(2) . . . . ?
C1 C2 S1B C4 -0.2(3) . . . . ?
C2 C1 S1A C4 0.9(3) . . . . ?
C2 C1 C3B C4 0.1(3) . . . . ?
C4 C5 C6 C7 -171.5(4) . . . . ?
C4 C5 O4 Ho1 171.2(2) . . . . ?
C5 C4 S1A C1 -177.5(3) . . . . ?
C5 C4 C3A C2 176.8(4) . . . . ?
C5 C4 S1B C2 177.0(3) . . . . ?
C5 C4 C3B C1 -176.9(4) . . . . ?
C5 C6 C7 O3 -2.8(7) . . . . ?
C5 C6 C7 C8 174.9(4) . . . . ?
C6 C5 O4 Ho1 -5.7(6) . . . . ?
C6 C7 C8 F1A 23.4(9) . . . . ?
C6 C7 C8 F2A -95.8(10) . . . . ?
C6 C7 C8 F3A 142.4(10) . . . . ?
C6 C7 C8 F1B -13.4(16) . . . . ?
C6 C7 C8 F2B -133.8(17) . . . . ?
C6 C7 C8 F3B 111.1(13) . . . . ?
C9 C10 C11A C12 0.6(3) . . . . ?
C9 C10 S2B C12 -2.0(4) . . . . ?
C10 C9 S2A C12 0.8(2) . . . . ?
C10 C9 C11B C12 -0.7(2) . . . . ?
C12 C13 C14 C15 -172.8(4) . . . . ?
C12 C13 O2 Ho1 175.4(2) . . . . ?
C13 C12 S2A C9 179.9(3) . . . . ?
C13 C12 C11A C10 179.6(4) . . . . ?
C13 C12 S2B C10 -179.7(3) . . . . ?
C13 C12 C11B C9 -179.5(4) . . . . ?
C13 C14 C15 C16 179.3(4) . . . . ?
C13 C14 C15 O1 0.8(7) . . . . ?
C14 C13 O2 Ho1 -3.9(6) . . . . ?
C14 C15 C16 F4 6.9(6) . . . . ?
C14 C15 C16 F5 -115.7(4) . . . . ?
C14 C15 C16 F6 127.3(4) . . . . ?
C14 C15 O1 Ho1 -10.6(6) . . . . ?
C16 C15 O1 Ho1 170.8(2) . . . . ?
C17 C18 C19 C22 -1.7(7) . . . . ?
C17 C20 C21 C22 -3.4(5) . . . . ?
C17 C20 C21 N5 176.6(3) . . . . ?
C17 C20 O6 Ho1 175.7(3) . . . . ?
C18 C17 C20 C21 3.0(6) . . . . ?
C18 C17 C20 O6 -176.5(4) . . . . ?
C18 C19 C22 C21 1.3(6) . . . . ?
C18 C19 C22 C23 -178.2(4) . . . . ?
C19 C22 C23 C24 179.5(4) . . . . ?
C20 C17 C18 C19 -0.6(8) . . . . ?
C20 C21 C22 C19 1.3(5) . . . . ?
C20 C21 C22 C23 -179.1(3) . . . . ?
C20 C21 N5 Ho1 8.6(3) . . . . ?
C20 C21 N5 C25 179.4(3) . . . . ?
C21 C20 O6 Ho1 -3.8(4) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C22 C21 N5 Ho1 -171.4(2) . . . . ?
C22 C21 N5 C25 -0.5(5) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C23 C24 C25 C26 179.1(3) . . . . ?
C23 C24 C25 N5 1.4(5) . . . . ?
C24 C25 C26 N4 -174.0(3) . . . . ?
C24 C25 N5 Ho1 169.4(2) . . . . ?
C24 C25 N5 C21 -0.6(4) . . . . ?
C25 C26 N4 Ho1 2.0(4) . . . . ?
C25 C26 N4 N3 175.8(3) . . . . ?
C26 C25 N5 Ho1 -8.4(4) . . . . ?
C26 C25 N5 C21 -178.4(3) . . . . ?
C27 C28 C29 C30 -179.6(4) . . . . ?
C27 C28 C33 C32 179.0(3) . . . . ?
C27 C28 C33 C34 -2.5(4) . . . . ?
C27 N3 N4 Ho1 0.6(3) . . . . ?
C27 N3 N4 C26 -173.6(3) . . . . ?
C28 C27 N3 C34 3.4(4) . . . . ?
C28 C27 N3 N4 176.3(3) . . . . ?
C28 C27 O7 Ho1 -175.0(3) . . . . ?
C28 C29 C30 C31 1.0(7) . . . . ?
C28 C33 C34 C41 -112.6(3) . . . . ?
C28 C33 C34 C43 121.7(3) . . . . ?
C28 C33 C34 N3 4.0(3) . . . . ?
C29 C28 C33 C32 -0.6(6) . . . . ?
C29 C28 C33 C34 178.0(3) . . . . ?
C29 C30 C31 C32 -1.1(8) . . . . ?
C30 C31 C32 C33 0.3(8) . . . . ?
C31 C32 C33 C28 0.5(6) . . . . ?
C31 C32 C33 C34 -177.8(4) . . . . ?
C32 C33 C34 C41 65.8(5) . . . . ?
C32 C33 C34 C43 -59.8(5) . . . . ?
C32 C33 C34 N3 -177.5(4) . . . . ?
C33 C28 C29 C30 -0.2(6) . . . . ?
C33 C34 C41 C39 46.8(4) . . . . ?
C33 C34 C41 C42 -134.1(3) . . . . ?
C33 C34 C43 C44 128.1(4) . . . . ?
C33 C34 C43 C45 -47.9(4) . . . . ?
C33 C34 N3 C27 -4.5(3) . . . . ?
C33 C34 N3 N4 -176.2(3) . . . . ?
C34 C41 C42 C40 -174.8(4) . . . . ?
C34 C41 C42 O5 3.8(6) . . . . ?
C34 C43 C44 C46 -173.8(4) . . . . ?
C34 C43 C44 O5 8.0(6) . . . . ?
C34 C43 C45 C35 175.3(3) . . . . ?
C34 N3 N4 Ho1 172.2(2) . . . . ?
C34 N3 N4 C26 -2.0(5) . . . . ?
C36 C37 C39 C41 177.6(4) . . . . ?
C36 C37 C38 C40 -177.1(4) . . . . ?
C36 C37 C38 N1 2.0(6) . . . . ?
C37 C39 C41 C34 178.1(3) . . . . ?
C37 C39 C41 C42 -1.1(5) . . . . ?
C37 C38 N1 C49A 168.0(7) . . . . ?
C37 C38 N1 C49B 174(3) . . . . ?
C39 C37 C38 C40 3.1(6) . . . . ?
C39 C37 C38 N1 -177.7(4) . . . . ?
C39 C41 C42 C40 4.3(5) . . . . ?
C39 C41 C42 O5 -177.1(4) . . . . ?
C40 C42 O5 C44 -175.1(4) . . . . ?
C40 C38 N1 C49A -12.9(8) . . . . ?
C40 C38 N1 C49B -7(3) . . . . ?
C41 C34 C43 C44 1.8(5) . . . . ?
C41 C34 C43 C45 -174.2(3) . . . . ?
C41 C34 N3 C27 113.0(3) . . . . ?
C41 C34 N3 N4 -58.8(4) . . . . ?
C41 C42 O5 C44 6.2(6) . . . . ?
C42 C40 C38 C37 -0.1(6) . . . . ?
C42 C40 C38 N1 -179.2(4) . . . . ?
C43 C34 C41 C39 173.5(3) . . . . ?
C43 C34 C41 C42 -7.4(4) . . . . ?
C43 C34 N3 C27 -123.0(3) . . . . ?
C43 C34 N3 N4 65.2(4) . . . . ?
C43 C44 C46 C48 -0.4(7) . . . . ?
C43 C44 O5 C42 -12.2(6) . . . . ?
C43 C45 C35 C47 178.8(4) . . . . ?
C43 C45 C35 C48 -2.6(6) . . . . ?
C44 C43 C45 C35 -0.9(6) . . . . ?
C44 C46 C48 C35 -3.2(7) . . . . ?
C44 C46 C48 N2 178.7(4) . . . . ?
C45 C43 C44 C46 2.4(6) . . . . ?
C45 C43 C44 O5 -175.8(4) . . . . ?
C45 C35 C48 C46 4.5(6) . . . . ?
C45 C35 C48 N2 -177.4(4) . . . . ?
C46 C44 O5 C42 169.5(4) . . . . ?
C46 C48 N2 C66A -22.1(11) . . . . ?
C46 C48 N2 C66B 2.9(11) . . . . ?
N3 C27 C28 C29 179.0(4) . . . . ?
N3 C27 C28 C33 -0.5(4) . . . . ?
N3 C27 O7 Ho1 4.0(4) . . . . ?
N3 C34 C41 C39 -62.1(4) . . . . ?
N3 C34 C41 C42 117.0(3) . . . . ?
N3 C34 C43 C44 -122.2(3) . . . . ?
N3 C34 C43 C45 61.8(4) . . . . ?
N4 Ho1 N5 C21 177.0(2) . . . . ?
N4 Ho1 N5 C25 6.6(2) . . . . ?
N4 Ho1 O1 C15 -138.7(3) . . . . ?
N4 Ho1 O2 C13 43.6(4) . . . . ?
N4 Ho1 O3 C7 -37.2(4) . . . . ?
N4 Ho1 O4 C5 151.4(4) . . . . ?
N4 Ho1 O6 C20 11.0(3) . . . . ?
N4 Ho1 O7 C27 -2.4(2) . . . . ?
N5 Ho1 N4 C26 -4.2(2) . . . . ?
N5 Ho1 N4 N3 -178.4(2) . . . . ?
N5 Ho1 O1 C15 159.1(3) . . . . ?
N5 Ho1 O2 C13 -56.2(4) . . . . ?
N5 Ho1 O3 C7 44.7(4) . . . . ?
N5 Ho1 O4 C5 -142.8(4) . . . . ?
N5 Ho1 O6 C20 5.9(2) . . . . ?
N5 Ho1 O7 C27 -1.6(3) . . . . ?
N5 C21 C22 C19 -178.7(3) . . . . ?
N5 C21 C22 C23 0.9(5) . . . . ?
N5 C25 C26 N4 3.8(4) . . . . ?
O1 Ho1 N4 C26 -94.9(2) . . . . ?
O1 Ho1 N4 N3 91.0(2) . . . . ?
O1 Ho1 N5 C21 -107.2(2) . . . . ?
O1 Ho1 N5 C25 82.5(2) . . . . ?
O1 Ho1 O2 C13 -2.3(4) . . . . ?
O1 Ho1 O3 C7 -158.9(3) . . . . ?
O1 Ho1 O4 C5 163.9(3) . . . . ?
O1 Ho1 O6 C20 85.8(3) . . . . ?
O1 Ho1 O7 C27 -78.3(2) . . . . ?
O1 C15 C16 F4 -174.3(4) . . . . ?
O1 C15 C16 F5 63.0(5) . . . . ?
O1 C15 C16 F6 -54.0(5) . . . . ?
O2 Ho1 N4 C26 -140.5(2) . . . . ?
O2 Ho1 N4 N3 45.4(2) . . . . ?
O2 Ho1 N5 C21 -56.0(3) . . . . ?
O2 Ho1 N5 C25 133.7(2) . . . . ?
O2 Ho1 O1 C15 9.2(3) . . . . ?
O2 Ho1 O3 C7 -171.0(4) . . . . ?
O2 Ho1 O4 C5 16.5(4) . . . . ?
O2 Ho1 O6 C20 158.4(3) . . . . ?
O2 Ho1 O7 C27 -152.2(3) . . . . ?
O2 C13 C14 C15 6.4(7) . . . . ?
O3 Ho1 N4 C26 115.4(2) . . . . ?
O3 Ho1 N4 N3 -58.7(2) . . . . ?
O3 Ho1 N5 C21 59.5(3) . . . . ?
O3 Ho1 N5 C25 -110.9(2) . . . . ?
O3 Ho1 O1 C15 -2.7(4) . . . . ?
O3 Ho1 O2 C13 170.5(4) . . . . ?
O3 Ho1 O4 C5 2.7(3) . . . . ?
O3 Ho1 O6 C20 -128.9(3) . . . . ?
O3 Ho1 O7 C27 134.7(3) . . . . ?
O3 C7 C8 F1A -158.5(8) . . . . ?
O3 C7 C8 F2A 82.2(10) . . . . ?
O3 C7 C8 F3A -39.5(11) . . . . ?
O3 C7 C8 F1B 164.7(15) . . . . ?
O3 C7 C8 F2B 44.2(17) . . . . ?
O3 C7 C8 F3B -70.8(13) . . . . ?
O4 Ho1 N4 C26 77.0(2) . . . . ?
O4 Ho1 N4 N3 -97.2(2) . . . . ?
O4 Ho1 N5 C21 103.5(2) . . . . ?
O4 Ho1 N5 C25 -66.9(2) . . . . ?
O4 Ho1 O1 C15 -150.7(3) . . . . ?
O4 Ho1 O2 C13 156.9(3) . . . . ?
O4 Ho1 O3 C7 0.3(4) . . . . ?
O4 Ho1 O6 C20 -58.9(3) . . . . ?
O4 Ho1 O7 C27 63.9(2) . . . . ?
O4 C5 C6 C7 5.1(6) . . . . ?
O5 C44 C46 C48 177.9(4) . . . . ?
O6 Ho1 N4 C26 -9.6(3) . . . . ?
O6 Ho1 N4 N3 176.30(18) . . . . ?
O6 Ho1 N5 C21 -7.6(2) . . . . ?
O6 Ho1 N5 C25 -177.9(3) . . . . ?
O6 Ho1 O1 C15 93.2(3) . . . . ?
O6 Ho1 O2 C13 -99.9(4) . . . . ?
O6 Ho1 O3 C7 102.8(4) . . . . ?
O6 Ho1 O4 C5 -81.5(4) . . . . ?
O6 Ho1 O7 C27 -165.0(4) . . . . ?
O6 C20 C21 C22 176.2(3) . . . . ?
O6 C20 C21 N5 -3.8(4) . . . . ?
O7 Ho1 N4 C26 174.9(3) . . . . ?
O7 Ho1 N4 N3 0.82(18) . . . . ?
O7 Ho1 N5 C21 176.1(2) . . . . ?
O7 Ho1 N5 C25 5.7(3) . . . . ?
O7 Ho1 O1 C15 -74.9(3) . . . . ?
O7 Ho1 O2 C13 82.7(4) . . . . ?
O7 Ho1 O3 C7 -87.5(4) . . . . ?
O7 Ho1 O4 C5 89.4(4) . . . . ?
O7 Ho1 O6 C20 171.1(3) . . . . ?
O7 C27 C28 C29 -1.9(6) . . . . ?
O7 C27 C28 C33 178.7(3) . . . . ?
O7 C27 N3 C34 -175.9(3) . . . . ?
O7 C27 N3 N4 -3.0(4) . . . . ?
S1A C1 C2 C3A -0.46(19) . . . . ?
S1A C1 C2 S1B -0.5(4) . . . . ?
S1A C1 C3B C4 178.2(10) . . . . ?
S1A C4 C5 C6 174.2(3) . . . . ?
S1A C4 C5 O4 -2.6(4) . . . . ?
S1A C4 C3A C2 0.9(4) . . . . ?
S1A C4 S1B C2 0.8(3) . . . . ?
S1A C4 C3B C1 -177.5(15) . . . . ?
C3A C2 S1B C4 -0.3(9) . . . . ?
C3A C4 C5 C6 -1.5(6) . . . . ?
C3A C4 C5 O4 -178.3(4) . . . . ?
C3A C4 S1A C1 -1.0(3) . . . . ?
C3A C4 S1B C2 1(3) . . . . ?
C3A C4 C3B C1 -0.3(3) . . . . ?
S1B C2 C3A C4 179.6(12) . . . . ?
S1B C4 C5 C6 -1.9(5) . . . . ?
S1B C4 C5 O4 -178.7(3) . . . . ?
S1B C4 S1A C1 -1.0(3) . . . . ?
S1B C4 C3A C2 -179(100) . . . . ?
S1B C4 C3B C1 -0.2(4) . . . . ?
C3B C1 C2 C3A 0.1(2) . . . . ?
C3B C1 C2 S1B 0.1(2) . . . . ?
C3B C1 S1A C4 -1.3(7) . . . . ?
C3B C4 C5 C6 174.1(4) . . . . ?
C3B C4 C5 O4 -2.8(5) . . . . ?
C3B C4 S1A C1 2.0(12) . . . . ?
C3B C4 C3A C2 0.4(3) . . . . ?
C3B C4 S1B C2 0.2(4) . . . . ?
S2A C9 C10 C11A -0.9(3) . . . . ?
S2A C9 C10 S2B 0.9(4) . . . . ?
S2A C9 C11B C12 176.1(8) . . . . ?
S2A C12 C13 C14 -171.5(3) . . . . ?
S2A C12 C13 O2 9.2(5) . . . . ?
S2A C12 C11A C10 0.0(2) . . . . ?
S2A C12 S2B C10 2.5(4) . . . . ?
S2A C12 C11B C9 -174.3(12) . . . . ?
C11A C10 S2B C12 4.2(9) . . . . ?
C11A C12 C13 C14 8.9(5) . . . . ?
C11A C12 C13 O2 -170.4(3) . . . . ?
C11A C12 S2A C9 -0.40(16) . . . . ?
C11A C12 S2B C10 -7.4(16) . . . . ?
C11A C12 C11B C9 1.0(3) . . . . ?
S2B C10 C11A C12 -174.0(12) . . . . ?
S2B C12 C13 C14 10.6(6) . . . . ?
S2B C12 C13 O2 -168.7(4) . . . . ?
S2B C12 S2A C9 -2.2(3) . . . . ?
S2B C12 C11A C10 170.8(19) . . . . ?
S2B C12 C11B C9 -0.4(2) . . . . ?
C11B C9 C10 C11A 0.08(19) . . . . ?
C11B C9 C10 S2B 1.9(4) . . . . ?
C11B C9 S2A C12 -2.7(5) . . . . ?
C11B C12 C13 C14 -170.4(3) . . . . ?
C11B C12 C13 O2 10.3(5) . . . . ?
C11B C12 S2A C9 4.5(10) . . . . ?
C11B C12 C11A C10 -0.9(3) . . . . ?
C11B C12 S2B C10 1.2(3) . . . . ?
C38 C37 C39 C41 -2.6(6) . . . . ?
C38 C40 C42 C41 -3.8(6) . . . . ?
C38 C40 C42 O5 177.4(4) . . . . ?
C38 N1 C49A C53A -166.7(6) . . . . ?
C38 N1 C49B C53B 166.3(9) . . . . ?
C49A N1 C49B C53B -176(10) . . . . ?
C49B N1 C49A C53A 27(8) . . . . ?
C35 C48 N2 C66A 159.9(10) . . . . ?
C35 C48 N2 C66B -175.1(8) . . . . ?
C47 C35 C48 C46 -176.9(4) . . . . ?
C47 C35 C48 N2 1.2(7) . . . . ?
C48 N2 C66A C67A -159.4(10) . . . . ?
C48 N2 C66B C67B -84.0(13) . . . . ?
C66A N2 C66B C67B -10(3) . . . . ?
C66B N2 C66A C67A 81(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


