# 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 2018

####################################################################### 
# 
# 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_d160706c_sq
_database_code_depnum_ccdc_archive 'CCDC 1822124'
_audit_update_record             
;
2018-09-22 deposited with the CCDC.
2018-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C210 H196 Cl4 Gd8 N24 O60'
_chemical_formula_weight         5415.70

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.5652(16)
_cell_length_b                   20.3447(12)
_cell_length_c                   34.028(2)
_cell_angle_alpha                83.828(3)
_cell_angle_beta                 76.309(2)
_cell_angle_gamma                67.753(2)
_cell_volume                     11555.4(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    157(2)
_cell_measurement_reflns_used    9662
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.29

_exptl_crystal_description       block
_exptl_crystal_colour            'black red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             5368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.390
_shelx_estimated_absorpt_T_min   0.575
_shelx_estimated_absorpt_T_max   0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      157(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112172
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.082
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             40718
_reflns_number_gt                24083
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+1.8800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         40718
_refine_ls_number_parameters     2774
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.18281(2) 0.79746(2) 0.07845(2) 0.03565(10) Uani 1 1 d . . . . .
Gd2 Gd 0.25776(2) 0.62481(2) 0.21104(2) 0.03282(10) Uani 1 1 d . . . . .
Gd3 Gd 0.15001(2) 0.55162(2) 0.15924(2) 0.03310(10) Uani 1 1 d . . . . .
Gd4 Gd 0.12700(2) 0.55023(2) 0.28173(2) 0.03212(10) Uani 1 1 d . . . . .
Gd5 Gd 0.29676(2) 0.41326(2) 0.20560(2) 0.03250(10) Uani 1 1 d . . . . .
Gd6 Gd 0.31625(2) 0.38452(2) 0.30936(2) 0.03299(10) Uani 1 1 d . . . . .
Gd7 Gd 0.12857(2) 0.37034(2) 0.29664(2) 0.03289(10) Uani 1 1 d . . . . .
Gd8 Gd 0.25714(2) 0.17398(2) 0.41669(2) 0.03740(10) Uani 1 1 d . . . . .
C1 C 0.4265(5) 0.6212(4) 0.1496(2) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.4842(5) 0.5536(4) 0.1452(2) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.468938 0.513515 0.147772 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5633(5) 0.5443(5) 0.1371(2) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.601353 0.497121 0.134578 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5914(5) 0.6000(5) 0.1324(3) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.646825 0.591209 0.126893 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5350(5) 0.6689(5) 0.1362(3) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.551506 0.708411 0.132619 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4546(5) 0.6793(4) 0.1453(2) 0.044(2) Uani 1 1 d . . . . .
C7 C 0.4528(5) 0.8197(5) 0.1696(3) 0.060(3) Uani 1 1 d . . . . .
H7A H 0.470199 0.783085 0.190162 0.090 Uiso 1 1 calc R U . . .
H7B H 0.433656 0.866764 0.181315 0.090 Uiso 1 1 calc R U . . .
H7C H 0.497676 0.815157 0.146694 0.090 Uiso 1 1 calc R U . . .
C8 C 0.3869(5) 0.8105(4) 0.1553(2) 0.043(2) Uani 1 1 d . . . . .
C9 C 0.3192(5) 0.8708(4) 0.1512(2) 0.046(2) Uani 1 1 d . . . . .
H9 H 0.314369 0.915757 0.159461 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2596(5) 0.8653(4) 0.1353(2) 0.040(2) Uani 1 1 d . . . . .
C11 C 0.1910(5) 0.9315(4) 0.1275(2) 0.042(2) Uani 1 1 d . . . . .
C12 C 0.1722(5) 0.9988(4) 0.1419(2) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.203497 1.006959 0.157873 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1067(5) 1.0537(4) 0.1321(3) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.093339 1.100168 0.141246 0.060 Uiso 1 1 calc R U . . .
C14 C 0.0601(5) 1.0417(4) 0.1091(2) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.013682 1.078561 0.103369 0.058 Uiso 1 1 calc R U . . .
C15 C 0.0849(4) 0.9733(4) 0.0951(2) 0.043(2) Uani 1 1 d D . . . .
C16 C 0.0415(4) 0.9534(4) 0.0691(2) 0.045(2) Uani 1 1 d D . . . .
C17 C -0.0280(5) 0.9981(5) 0.0602(2) 0.051(2) Uani 1 1 d . . . . .
H17 H -0.045961 1.046185 0.067773 0.061 Uiso 1 1 calc R U . . .
C18 C -0.0758(5) 0.9798(4) 0.0408(2) 0.047(2) Uani 1 1 d . . . . .
C19 C -0.1528(5) 1.0328(4) 0.0330(3) 0.057(2) Uani 1 1 d . . . . .
H19A H -0.161481 1.022213 0.007499 0.085 Uiso 1 1 calc R U . . .
H19B H -0.151076 1.080583 0.031346 0.085 Uiso 1 1 calc R U . . .
H19C H -0.196515 1.030426 0.055192 0.085 Uiso 1 1 calc R U . . .
C20 C -0.0978(5) 0.8851(4) 0.0108(2) 0.046(2) Uani 1 1 d . . . . .
C21 C -0.1730(5) 0.8915(5) 0.0287(3) 0.056(2) Uani 1 1 d . . . . .
H21 H -0.198721 0.916411 0.053211 0.067 Uiso 1 1 calc R U . . .
C22 C -0.2134(5) 0.8605(5) 0.0104(3) 0.062(3) Uani 1 1 d . . . . .
H22 H -0.267411 0.866821 0.021927 0.074 Uiso 1 1 calc R U . . .
C23 C -0.1745(5) 0.8216(5) -0.0239(3) 0.056(2) Uani 1 1 d . . . . .
H23 H -0.201483 0.801136 -0.036419 0.068 Uiso 1 1 calc R U . . .
C24 C -0.0953(6) 0.8122(5) -0.0401(3) 0.059(2) Uani 1 1 d . . . . .
H24 H -0.067547 0.782870 -0.062937 0.071 Uiso 1 1 calc R U . . .
C25 C -0.0566(5) 0.8440(4) -0.0240(2) 0.049(2) Uani 1 1 d . . . . .
C26 C 0.4516(6) 0.9282(5) 0.0698(3) 0.057(2) Uani 1 1 d . . . . .
C27 C 0.4710(6) 0.9628(5) 0.0965(3) 0.061(3) Uani 1 1 d . . . . .
H27 H 0.520122 0.942285 0.105049 0.073 Uiso 1 1 calc R U . . .
C28 C 0.4163(6) 1.0278(6) 0.1098(3) 0.068(3) Uani 1 1 d . . . . .
H28 H 0.427837 1.052481 0.128248 0.081 Uiso 1 1 calc R U . . .
C29 C 0.3450(6) 1.0586(5) 0.0974(3) 0.066(3) Uani 1 1 d . . . . .
H29 H 0.307526 1.103014 0.107760 0.079 Uiso 1 1 calc R U . . .
C30 C 0.3283(6) 1.0236(5) 0.0692(3) 0.058(2) Uani 1 1 d . . . . .
H30 H 0.281173 1.045368 0.058966 0.069 Uiso 1 1 calc R U . . .
C31 C 0.3804(5) 0.9587(5) 0.0571(2) 0.052(2) Uani 1 1 d . . . . .
C32 C 0.4516(5) 0.9246(5) -0.0274(3) 0.067(3) Uani 1 1 d . . . . .
H32A H 0.447223 0.968346 -0.015775 0.100 Uiso 1 1 calc R U . . .
H32B H 0.446020 0.933822 -0.055599 0.100 Uiso 1 1 calc R U . . .
H32C H 0.503671 0.887784 -0.026313 0.100 Uiso 1 1 calc R U . . .
C33 C 0.3885(5) 0.9005(5) -0.0042(2) 0.055(2) Uani 1 1 d . . . . .
C34 C 0.3590(5) 0.8592(4) -0.0223(2) 0.046(2) Uani 1 1 d . . . . .
H34 H 0.382686 0.846148 -0.049627 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2982(5) 0.8368(4) -0.0028(2) 0.045(2) Uani 1 1 d . . . . .
C36 C 0.2721(5) 0.7899(4) -0.0223(2) 0.045(2) Uani 1 1 d . . . . .
C37 C 0.2925(5) 0.7748(4) -0.0617(2) 0.043(2) Uani 1 1 d . . . . .
H37 H 0.329560 0.791823 -0.079616 0.052 Uiso 1 1 calc R U . . .
C38 C 0.2594(5) 0.7345(4) -0.0762(3) 0.050(2) Uani 1 1 d . . . . .
H38 H 0.274286 0.722026 -0.103870 0.060 Uiso 1 1 calc R U . . .
C39 C 0.2038(5) 0.7128(4) -0.0490(2) 0.047(2) Uani 1 1 d . . . . .
H39 H 0.180864 0.684058 -0.057923 0.057 Uiso 1 1 calc R U . . .
C40 C 0.1820(5) 0.7323(4) -0.0096(2) 0.045(2) Uani 1 1 d . . . . .
C41 C 0.1224(5) 0.7144(4) 0.0217(2) 0.044(2) Uani 1 1 d . . . . .
C42 C 0.0699(5) 0.6872(4) 0.0134(2) 0.046(2) Uani 1 1 d . . . . .
H42 H 0.077002 0.674445 -0.013644 0.055 Uiso 1 1 calc R U . . .
C43 C 0.0064(5) 0.6769(4) 0.0425(3) 0.053(2) Uani 1 1 d . . . . .
C44 C -0.0535(5) 0.6590(5) 0.0286(3) 0.061(3) Uani 1 1 d . . . . .
H44A H -0.080117 0.635833 0.050793 0.091 Uiso 1 1 calc R U . . .
H44B H -0.027048 0.626807 0.005764 0.091 Uiso 1 1 calc R U . . .
H44C H -0.092918 0.702579 0.020075 0.091 Uiso 1 1 calc R U . . .
C45 C -0.0573(5) 0.6861(5) 0.1154(3) 0.056(2) Uani 1 1 d . . . . .
C46 C -0.1383(5) 0.7088(5) 0.1173(3) 0.056(2) Uani 1 1 d . . . . .
H46 H -0.158085 0.722731 0.093174 0.068 Uiso 1 1 calc R U . . .
C47 C -0.1907(5) 0.7112(5) 0.1542(3) 0.061(3) Uani 1 1 d . . . . .
H47 H -0.245560 0.722635 0.154861 0.074 Uiso 1 1 calc R U . . .
C48 C -0.1645(5) 0.6972(5) 0.1898(3) 0.055(2) Uani 1 1 d . . . . .
H48 H -0.200669 0.699815 0.215017 0.067 Uiso 1 1 calc R U . . .
C49 C -0.0852(5) 0.6795(4) 0.1880(2) 0.049(2) Uani 1 1 d . . . . .
H49 H -0.067825 0.672160 0.212744 0.059 Uiso 1 1 calc R U . . .
C50 C -0.0279(4) 0.6714(4) 0.1520(2) 0.0404(19) Uani 1 1 d . . . . .
C51 C 0.4790(4) 0.3394(4) 0.2287(2) 0.043(2) Uani 1 1 d . . . . .
C52 C 0.5045(5) 0.2660(4) 0.2209(2) 0.049(2) Uani 1 1 d . . . . .
H52 H 0.466567 0.243560 0.227328 0.059 Uiso 1 1 calc R U . . .
C53 C 0.5803(5) 0.2276(5) 0.2047(2) 0.053(2) Uani 1 1 d . . . . .
H53 H 0.596301 0.178174 0.200642 0.064 Uiso 1 1 calc R U . . .
C54 C 0.6355(5) 0.2609(4) 0.1938(3) 0.053(2) Uani 1 1 d . . . . .
H54 H 0.688783 0.234439 0.180925 0.064 Uiso 1 1 calc R U . . .
C55 C 0.6144(5) 0.3296(5) 0.2013(2) 0.054(2) Uani 1 1 d . . . . .
H55 H 0.652660 0.351712 0.193756 0.065 Uiso 1 1 calc R U . . .
C56 C 0.5358(5) 0.3693(4) 0.2204(2) 0.045(2) Uani 1 1 d . . . . .
C57 C 0.6283(4) 0.4502(5) 0.2422(3) 0.059(2) Uani 1 1 d . . . . .
H57A H 0.641791 0.399119 0.247668 0.088 Uiso 1 1 calc R U . . .
H57B H 0.636457 0.471736 0.264423 0.088 Uiso 1 1 calc R U . . .
H57C H 0.662477 0.457803 0.216830 0.088 Uiso 1 1 calc R U . . .
C58 C 0.5424(5) 0.4840(5) 0.2389(2) 0.046(2) Uani 1 1 d . . . . .
C59 C 0.5018(5) 0.5544(4) 0.2468(2) 0.043(2) Uani 1 1 d . . . . .
H59 H 0.529251 0.580265 0.254511 0.051 Uiso 1 1 calc R U . . .
C60 C 0.4248(5) 0.5895(4) 0.2445(2) 0.044(2) Uani 1 1 d . . . . .
C61 C 0.3835(4) 0.6682(4) 0.2520(2) 0.0386(19) Uani 1 1 d . . . . .
C62 C 0.4207(5) 0.7049(4) 0.2680(2) 0.046(2) Uani 1 1 d . . . . .
H62 H 0.471643 0.681705 0.274428 0.055 Uiso 1 1 calc R U . . .
C63 C 0.3785(5) 0.7764(4) 0.2737(2) 0.049(2) Uani 1 1 d . . . . .
H63 H 0.399054 0.804009 0.285464 0.058 Uiso 1 1 calc R U . . .
C64 C 0.3059(5) 0.8079(4) 0.2622(2) 0.048(2) Uani 1 1 d . . . . .
H64 H 0.276832 0.857297 0.266093 0.057 Uiso 1 1 calc R U . . .
C65 C 0.2752(5) 0.7681(4) 0.2451(2) 0.041(2) Uani 1 1 d . . . . .
C66 C 0.2012(5) 0.7948(4) 0.2302(2) 0.0378(19) Uani 1 1 d . . . . .
C67 C 0.1472(5) 0.8645(4) 0.2359(2) 0.041(2) Uani 1 1 d . . . . .
H67 H 0.160748 0.896259 0.248654 0.049 Uiso 1 1 calc R U . . .
C68 C 0.0741(5) 0.8903(4) 0.2239(2) 0.045(2) Uani 1 1 d . . . . .
C69 C 0.0177(5) 0.9638(4) 0.2337(3) 0.055(2) Uani 1 1 d . . . . .
H69A H -0.015480 0.981266 0.213468 0.083 Uiso 1 1 calc R U . . .
H69B H 0.047654 0.994549 0.233381 0.083 Uiso 1 1 calc R U . . .
H69C H -0.016248 0.964068 0.260544 0.083 Uiso 1 1 calc R U . . .
C70 C -0.0095(5) 0.8640(4) 0.1860(2) 0.051(2) Uani 1 1 d . . . . .
C71 C -0.0881(5) 0.9009(5) 0.2030(3) 0.060(2) Uani 1 1 d . . . . .
H71 H -0.101911 0.920647 0.229069 0.072 Uiso 1 1 calc R U . . .
C72 C -0.1472(5) 0.9095(5) 0.1825(3) 0.063(3) Uani 1 1 d . . . . .
H72 H -0.201504 0.934781 0.194227 0.075 Uiso 1 1 calc R U . . .
C73 C -0.1256(5) 0.8803(5) 0.1442(3) 0.057(2) Uani 1 1 d . . . . .
H73 H -0.165750 0.886570 0.129689 0.068 Uiso 1 1 calc R U . . .
C74 C -0.0475(5) 0.8426(5) 0.1271(3) 0.056(2) Uani 1 1 d . . . . .
H74 H -0.034495 0.822772 0.101111 0.067 Uiso 1 1 calc R U . . .
C75 C 0.0130(5) 0.8330(4) 0.1472(2) 0.045(2) Uani 1 1 d . . . . .
C76 C 0.3569(4) 0.6686(4) 0.0521(2) 0.041(2) Uani 1 1 d . . . . .
C77 C 0.4138(5) 0.7009(4) 0.0483(2) 0.045(2) Uani 1 1 d . . . . .
H77 H 0.401269 0.740890 0.064228 0.053 Uiso 1 1 calc R U . . .
C78 C 0.4844(5) 0.6768(4) 0.0229(2) 0.053(2) Uani 1 1 d . . . . .
H78 H 0.521926 0.698612 0.021784 0.064 Uiso 1 1 calc R U . . .
C79 C 0.5034(5) 0.6205(5) -0.0017(3) 0.058(3) Uani 1 1 d . . . . .
H79 H 0.554152 0.603798 -0.019570 0.070 Uiso 1 1 calc R U . . .
C80 C 0.4504(5) 0.5882(5) -0.0008(3) 0.056(2) Uani 1 1 d . . . . .
H80 H 0.463516 0.550183 -0.018385 0.067 Uiso 1 1 calc R U . . .
C81 C 0.3770(5) 0.6118(4) 0.0261(2) 0.043(2) Uani 1 1 d . . . . .
C82 C 0.3411(5) 0.5399(4) -0.0367(2) 0.048(2) Uani 1 1 d . . . . .
H82A H 0.352324 0.582700 -0.046821 0.072 Uiso 1 1 calc R U . . .
H82B H 0.308091 0.531690 -0.052757 0.072 Uiso 1 1 calc R U . . .
H82C H 0.391344 0.498975 -0.038742 0.072 Uiso 1 1 calc R U . . .
C83 C 0.2981(5) 0.5493(4) 0.0064(2) 0.043(2) Uani 1 1 d . . . . .
C84 C 0.2372(4) 0.5256(4) 0.0206(2) 0.046(2) Uani 1 1 d . . . . .
H84 H 0.222500 0.504377 0.001838 0.055 Uiso 1 1 calc R U . . .
C85 C 0.1940(4) 0.5300(4) 0.0611(2) 0.042(2) Uani 1 1 d . . . . .
C86 C 0.1239(5) 0.5073(4) 0.0711(2) 0.044(2) Uani 1 1 d . . . . .
C87 C 0.0925(5) 0.4850(5) 0.0445(2) 0.055(2) Uani 1 1 d . . . . .
H87 H 0.118549 0.479107 0.016765 0.065 Uiso 1 1 calc R U . . .
C88 C 0.0242(6) 0.4713(5) 0.0579(3) 0.068(3) Uani 1 1 d . . . . .
H88 H 0.000381 0.458798 0.039519 0.081 Uiso 1 1 calc R U . . .
C89 C -0.0096(5) 0.4761(5) 0.0989(2) 0.054(2) Uani 1 1 d . . . . .
H89 H -0.055801 0.464733 0.109375 0.065 Uiso 1 1 calc R U . . .
C90 C 0.0252(4) 0.4978(4) 0.1247(2) 0.042(2) Uani 1 1 d . . . . .
C91 C -0.0115(4) 0.5098(4) 0.1685(2) 0.0378(19) Uani 1 1 d . . . . .
C92 C -0.0832(5) 0.5096(4) 0.1853(2) 0.049(2) Uani 1 1 d . . . . .
H92 H -0.111609 0.501033 0.167874 0.059 Uiso 1 1 calc R U . . .
C93 C -0.1217(5) 0.5204(4) 0.2257(2) 0.044(2) Uani 1 1 d . . . . .
C94 C -0.2049(4) 0.5184(4) 0.2372(2) 0.057(2) Uani 1 1 d . . . . .
H94B H -0.219810 0.509621 0.213048 0.085 Uiso 1 1 calc R U . . .
H94C H -0.205876 0.480243 0.257258 0.085 Uiso 1 1 calc R U . . .
H94A H -0.242638 0.563986 0.248654 0.085 Uiso 1 1 calc DR U . . .
C95 C -0.1056(5) 0.5421(4) 0.2949(2) 0.045(2) Uani 1 1 d . . . . .
C96 C -0.1838(5) 0.5806(4) 0.3166(2) 0.055(2) Uani 1 1 d . . . . .
H96 H -0.223831 0.600059 0.301097 0.066 Uiso 1 1 d DR U . . .
C97 C -0.2042(5) 0.5872(5) 0.3541(2) 0.055(2) Uani 1 1 d . . . . .
H97 H -0.258393 0.609400 0.367235 0.066 Uiso 1 1 calc R U . . .
C98 C -0.1429(5) 0.5602(4) 0.3760(2) 0.050(2) Uani 1 1 d . . . . .
H98 H -0.156529 0.565069 0.404511 0.059 Uiso 1 1 calc R U . . .
C99 C -0.0625(5) 0.5263(4) 0.3572(2) 0.046(2) Uani 1 1 d . . . . .
H99 H -0.022183 0.509120 0.372555 0.055 Uiso 1 1 calc R U . . .
C100 C -0.0436(4) 0.5186(4) 0.3155(2) 0.0355(18) Uani 1 1 d . . . . .
C101 C 0.3194(5) 0.1039(4) 0.3235(2) 0.051(2) Uani 1 1 d . . . . .
C102 C 0.2740(5) 0.0632(4) 0.3204(3) 0.052(2) Uani 1 1 d . . . . .
H102 H 0.224611 0.070060 0.338811 0.063 Uiso 1 1 calc R U . . .
C103 C 0.3004(5) 0.0156(5) 0.2917(3) 0.060(3) Uani 1 1 d . . . . .
H103 H 0.270009 -0.012469 0.290834 0.072 Uiso 1 1 calc R U . . .
C104 C 0.3694(6) 0.0047(5) 0.2633(3) 0.074(3) Uani 1 1 d . . . . .
H104 H 0.384521 -0.028959 0.242720 0.089 Uiso 1 1 calc R U . . .
C105 C 0.4167(5) 0.0419(5) 0.2643(3) 0.061(3) Uani 1 1 d . . . . .
H105 H 0.465696 0.033328 0.245308 0.073 Uiso 1 1 calc R U . . .
C106 C 0.3909(5) 0.0927(5) 0.2940(3) 0.053(2) Uani 1 1 d . . . . .
C107 C 0.5685(5) 0.0469(4) 0.2905(3) 0.059(2) Uani 1 1 d . . . . .
H10A H 0.544950 0.011598 0.302117 0.089 Uiso 1 1 calc R U . . .
H10B H 0.614008 0.040331 0.302440 0.089 Uiso 1 1 calc R U . . .
H10C H 0.586605 0.041050 0.261153 0.089 Uiso 1 1 calc R U . . .
C108 C 0.5082(5) 0.1192(4) 0.2992(2) 0.048(2) Uani 1 1 d . . . . .
C109 C 0.5302(5) 0.1737(4) 0.3085(2) 0.044(2) Uani 1 1 d . . . . .
H109 H 0.583705 0.161727 0.310910 0.053 Uiso 1 1 calc R U . . .
C110 C 0.4782(5) 0.2445(4) 0.3145(2) 0.045(2) Uani 1 1 d . . . . .
C111 C 0.5073(4) 0.2989(4) 0.3222(2) 0.0406(19) Uani 1 1 d . . . . .
C112 C 0.5832(5) 0.2857(5) 0.3283(2) 0.052(2) Uani 1 1 d . . . . .
H112 H 0.622263 0.239003 0.325693 0.062 Uiso 1 1 calc R U . . .
C113 C 0.6010(5) 0.3400(5) 0.3381(3) 0.058(2) Uani 1 1 d . . . . .
H113 H 0.651495 0.331554 0.343676 0.069 Uiso 1 1 calc R U . . .
C114 C 0.5438(5) 0.4078(5) 0.3396(3) 0.054(2) Uani 1 1 d . . . . .
H114 H 0.554104 0.447220 0.346066 0.064 Uiso 1 1 calc R U . . .
C115 C 0.4707(4) 0.4165(3) 0.3314(2) 0.041(2) Uani 1 1 d D . . . .
C116 C 0.4029(4) 0.4864(3) 0.3318(2) 0.0357(18) Uani 1 1 d D . . . .
C117 C 0.4053(5) 0.5446(4) 0.3485(2) 0.045(2) Uani 1 1 d . . . . .
H117 H 0.451506 0.538578 0.358047 0.053 Uiso 1 1 calc R U . . .
C118 C 0.3446(5) 0.6111(5) 0.3522(2) 0.047(2) Uani 1 1 d . . . . .
C119 C 0.3542(5) 0.6684(4) 0.3705(3) 0.054(2) Uani 1 1 d . . . . .
H11A H 0.334169 0.712793 0.355179 0.081 Uiso 1 1 calc R U . . .
H11B H 0.410737 0.656601 0.369882 0.081 Uiso 1 1 calc R U . . .
H11C H 0.324139 0.674134 0.398534 0.081 Uiso 1 1 calc R U . . .
C120 C 0.2102(5) 0.6847(4) 0.3380(2) 0.040(2) Uani 1 1 d . . . . .
C121 C 0.1807(5) 0.7366(4) 0.3656(2) 0.046(2) Uani 1 1 d . . . . .
H121 H 0.206591 0.732925 0.387177 0.056 Uiso 1 1 calc R U . . .
C122 C 0.1137(5) 0.7944(4) 0.3624(2) 0.045(2) Uani 1 1 d . . . . .
H122 H 0.094059 0.831459 0.381362 0.055 Uiso 1 1 calc R U . . .
C123 C 0.0736(5) 0.7994(4) 0.3314(2) 0.047(2) Uani 1 1 d . . . . .
H123 H 0.027640 0.839988 0.329006 0.056 Uiso 1 1 calc R U . . .
C124 C 0.1016(5) 0.7446(4) 0.3041(2) 0.048(2) Uani 1 1 d . . . . .
H124 H 0.073769 0.746870 0.283593 0.057 Uiso 1 1 calc R U . . .
C125 C 0.1717(5) 0.6853(4) 0.3071(2) 0.0382(19) Uani 1 1 d . . . . .
C126 C 0.2447(4) 0.3823(4) 0.1215(2) 0.042(2) Uani 1 1 d . . . . .
C127 C 0.3029(5) 0.3818(4) 0.0883(2) 0.045(2) Uani 1 1 d . . . . .
H127 H 0.325684 0.417231 0.085472 0.054 Uiso 1 1 calc R U . . .
C128 C 0.3296(5) 0.3317(5) 0.0588(2) 0.055(2) Uani 1 1 d . . . . .
H128 H 0.371924 0.332307 0.036866 0.066 Uiso 1 1 calc R U . . .
C129 C 0.2962(5) 0.2795(5) 0.0602(2) 0.053(2) Uani 1 1 d . . . . .
H129 H 0.313014 0.246134 0.039316 0.064 Uiso 1 1 calc R U . . .
C130 C 0.2381(5) 0.2800(4) 0.0936(2) 0.050(2) Uani 1 1 d . . . . .
H130 H 0.216637 0.243700 0.096685 0.060 Uiso 1 1 calc R U . . .
C131 C 0.2092(5) 0.3305(4) 0.1228(2) 0.0399(19) Uani 1 1 d . . . . .
C132 C 0.0630(5) 0.2973(5) 0.1236(2) 0.054(2) Uani 1 1 d . . . . .
H13A H 0.081365 0.321395 0.098988 0.080 Uiso 1 1 calc R U . . .
H13B H 0.005432 0.309412 0.127766 0.080 Uiso 1 1 calc R U . . .
H13C H 0.090352 0.245788 0.120740 0.080 Uiso 1 1 calc R U . . .
C133 C 0.0812(4) 0.3205(4) 0.1590(2) 0.045(2) Uani 1 1 d . . . . .
C134 C 0.0269(5) 0.3277(4) 0.1950(2) 0.042(2) Uani 1 1 d . . . . .
H134 H -0.019430 0.317970 0.195301 0.051 Uiso 1 1 calc R U . . .
C135 C 0.0340(5) 0.3477(4) 0.2307(2) 0.044(2) Uani 1 1 d . . . . .
C136 C -0.0283(5) 0.3515(4) 0.2695(2) 0.043(2) Uani 1 1 d . . . . .
C137 C -0.1018(5) 0.3506(4) 0.2704(2) 0.049(2) Uani 1 1 d . . . . .
H137 H -0.117006 0.346553 0.246238 0.059 Uiso 1 1 calc R U . . .
C138 C -0.1529(5) 0.3557(5) 0.3073(3) 0.055(2) Uani 1 1 d . . . . .
H138 H -0.204695 0.355910 0.308887 0.066 Uiso 1 1 calc R U . . .
C139 C -0.1302(5) 0.3607(4) 0.3421(2) 0.050(2) Uani 1 1 d . . . . .
H139 H -0.165449 0.364635 0.367714 0.060 Uiso 1 1 calc R U . . .
C140 C -0.0541(4) 0.3596(4) 0.3384(2) 0.0380(19) Uani 1 1 d . . . . .
C141 C -0.0161(5) 0.3621(4) 0.3716(2) 0.042(2) Uani 1 1 d . . . . .
C142 C -0.0600(5) 0.3656(4) 0.4119(2) 0.045(2) Uani 1 1 d . . . . .
H142 H -0.112316 0.365109 0.416453 0.054 Uiso 1 1 calc R U . . .
C143 C -0.0312(5) 0.3698(4) 0.4449(2) 0.046(2) Uani 1 1 d . . . . .
C144 C -0.0840(5) 0.3755(5) 0.4866(2) 0.055(2) Uani 1 1 d . . . . .
H14A H -0.051557 0.349502 0.506201 0.082 Uiso 1 1 calc R U . . .
H14B H -0.124077 0.355022 0.486653 0.082 Uiso 1 1 calc R U . . .
H14C H -0.110613 0.425540 0.493987 0.082 Uiso 1 1 calc R U . . .
C145 C 0.0849(5) 0.3714(4) 0.4675(2) 0.043(2) Uani 1 1 d . . . . .
C146 C 0.0531(5) 0.4142(4) 0.5006(2) 0.054(2) Uani 1 1 d . . . . .
H146 H -0.002737 0.439384 0.507797 0.065 Uiso 1 1 calc R U . . .
C147 C 0.1025(5) 0.4205(4) 0.5234(2) 0.053(2) Uani 1 1 d . . . . .
H147 H 0.080808 0.451673 0.545635 0.064 Uiso 1 1 calc R U . . .
C148 C 0.1839(5) 0.3814(4) 0.5139(2) 0.050(2) Uani 1 1 d . . . . .
H148 H 0.217282 0.385818 0.529983 0.060 Uiso 1 1 calc R U . . .
C149 C 0.2165(5) 0.3369(4) 0.4819(2) 0.047(2) Uani 1 1 d . . . . .
H149 H 0.271752 0.308692 0.476770 0.057 Uiso 1 1 calc R U . . .
C150 C 0.1687(5) 0.3326(4) 0.4564(2) 0.044(2) Uani 1 1 d . . . . .
C151 C 0.2925(5) 0.4331(4) 0.4028(2) 0.047(2) Uani 1 1 d . . . . .
C152 C 0.2443(5) 0.5042(4) 0.4103(2) 0.046(2) Uani 1 1 d . . . . .
H152 H 0.203256 0.526867 0.395740 0.055 Uiso 1 1 calc R U . . .
C153 C 0.2544(5) 0.5422(5) 0.4379(2) 0.052(2) Uani 1 1 d . . . . .
H153 H 0.221987 0.591049 0.441333 0.062 Uiso 1 1 calc R U . . .
C154 C 0.3107(6) 0.5106(5) 0.4605(3) 0.060(3) Uani 1 1 d . . . . .
H154 H 0.316122 0.537521 0.480007 0.072 Uiso 1 1 calc R U . . .
C155 C 0.3600(5) 0.4398(5) 0.4554(3) 0.056(2) Uani 1 1 d . . . . .
H155 H 0.399547 0.418557 0.470950 0.067 Uiso 1 1 calc R U . . .
C156 C 0.3513(5) 0.4006(4) 0.4276(2) 0.046(2) Uani 1 1 d . . . . .
C157 C 0.5199(5) 0.3089(5) 0.4359(3) 0.059(2) Uani 1 1 d . . . . .
H15A H 0.510056 0.357904 0.426093 0.089 Uiso 1 1 calc R U . . .
H15B H 0.574126 0.278438 0.423352 0.089 Uiso 1 1 calc R U . . .
H15C H 0.513984 0.306899 0.465395 0.089 Uiso 1 1 calc R U . . .
C158 C 0.4620(5) 0.2837(4) 0.4254(2) 0.049(2) Uani 1 1 d . . . . .
C159 C 0.4860(5) 0.2123(5) 0.4196(2) 0.050(2) Uani 1 1 d . . . . .
H159 H 0.539344 0.183187 0.420748 0.060 Uiso 1 1 calc R U . . .
C160 C 0.4372(5) 0.1803(4) 0.4124(3) 0.052(2) Uani 1 1 d . . . . .
C161 C 0.4599(5) 0.1023(4) 0.4089(2) 0.047(2) Uani 1 1 d . . . . .
C162 C 0.5359(5) 0.0548(5) 0.4024(3) 0.055(2) Uani 1 1 d . . . . .
H162 H 0.579237 0.070207 0.399523 0.066 Uiso 1 1 calc R U . . .
C163 C 0.5492(5) -0.0149(5) 0.3999(3) 0.064(3) Uani 1 1 d . . . . .
H163 H 0.602036 -0.048843 0.396198 0.076 Uiso 1 1 calc R U . . .
C164 C 0.4861(5) -0.0371(5) 0.4027(3) 0.059(2) Uani 1 1 d . . . . .
H164 H 0.495829 -0.085740 0.399587 0.070 Uiso 1 1 calc R U . . .
C165 C 0.4061(5) 0.0140(4) 0.4104(2) 0.049(2) Uani 1 1 d . . . . .
C166 C 0.3303(5) 0.0036(4) 0.4143(2) 0.050(2) Uani 1 1 d . . . . .
C167 C 0.3271(6) -0.0617(5) 0.4058(2) 0.059(2) Uani 1 1 d . . . . .
H167 H 0.375162 -0.102080 0.403241 0.071 Uiso 1 1 calc R U . . .
C168 C 0.2606(6) -0.0719(4) 0.4011(3) 0.055(2) Uani 1 1 d . . . . .
C169 C 0.2684(6) -0.1432(4) 0.3878(3) 0.070(3) Uani 1 1 d . . . . .
H16A H 0.215843 -0.147179 0.394045 0.105 Uiso 1 1 calc R U . . .
H16B H 0.304322 -0.181148 0.402032 0.105 Uiso 1 1 calc R U . . .
H16C H 0.289958 -0.147517 0.358533 0.105 Uiso 1 1 calc R U . . .
C170 C 0.1212(6) -0.0211(4) 0.4021(3) 0.059(2) Uani 1 1 d . . . . .
C171 C 0.1089(6) -0.0231(5) 0.3641(3) 0.066(3) Uani 1 1 d . . . . .
H171 H 0.151328 -0.027464 0.341329 0.080 Uiso 1 1 calc R U . . .
C172 C 0.0371(7) -0.0191(5) 0.3585(3) 0.068(3) Uani 1 1 d . . . . .
H172 H 0.029195 -0.021873 0.332253 0.082 Uiso 1 1 calc R U . . .
C173 C -0.0247(6) -0.0107(5) 0.3927(3) 0.069(3) Uani 1 1 d . . . . .
H173 H -0.075644 -0.005676 0.388932 0.082 Uiso 1 1 calc R U . . .
C174 C -0.0153(6) -0.0095(5) 0.4298(3) 0.073(3) Uani 1 1 d . . . . .
H174 H -0.058685 -0.004818 0.452105 0.088 Uiso 1 1 calc R U . . .
C175 C 0.0560(6) -0.0150(5) 0.4361(3) 0.071(3) Uani 1 1 d . . . . .
C176 C 0.1586(5) 0.2082(4) 0.2700(2) 0.042(2) Uani 1 1 d . . . . .
C177 C 0.1923(5) 0.1925(4) 0.2293(2) 0.051(2) Uani 1 1 d . . . . .
H177 H 0.227804 0.214687 0.214791 0.061 Uiso 1 1 calc R U . . .
C178 C 0.1763(5) 0.1471(5) 0.2097(3) 0.053(2) Uani 1 1 d . . . . .
H178 H 0.199329 0.139047 0.181728 0.064 Uiso 1 1 calc R U . . .
C179 C 0.1276(5) 0.1127(5) 0.2295(3) 0.057(2) Uani 1 1 d . . . . .
H179 H 0.115559 0.081659 0.215375 0.068 Uiso 1 1 calc R U . . .
C180 C 0.0956(5) 0.1233(5) 0.2706(3) 0.055(2) Uani 1 1 d . . . . .
H180 H 0.066097 0.095761 0.285174 0.066 Uiso 1 1 calc R U . . .
C181 C 0.1063(5) 0.1728(4) 0.2904(2) 0.048(2) Uani 1 1 d . . . . .
C182 C -0.0501(5) 0.1748(5) 0.3444(3) 0.057(2) Uani 1 1 d . . . . .
H18A H -0.056987 0.203676 0.319591 0.086 Uiso 1 1 calc R U . . .
H18B H -0.098571 0.193117 0.365456 0.086 Uiso 1 1 calc R U . . .
H18C H -0.040153 0.125414 0.338928 0.086 Uiso 1 1 calc R U . . .
C183 C 0.0190(5) 0.1781(4) 0.3583(2) 0.044(2) Uani 1 1 d . . . . .
C184 C 0.0121(5) 0.1804(4) 0.3992(2) 0.044(2) Uani 1 1 d . . . . .
H184 H -0.036734 0.182618 0.416860 0.053 Uiso 1 1 calc R U . . .
C185 C 0.0738(5) 0.1795(4) 0.4155(2) 0.046(2) Uani 1 1 d . . . . .
C186 C 0.0676(5) 0.1783(4) 0.4603(2) 0.049(2) Uani 1 1 d . . . . .
C187 C 0.0026(5) 0.1778(5) 0.4886(2) 0.055(2) Uani 1 1 d . . . . .
H187 H -0.043223 0.177942 0.480741 0.066 Uiso 1 1 calc R U . . .
C188 C 0.0038(5) 0.1771(5) 0.5288(3) 0.059(2) Uani 1 1 d . . . . .
H188 H -0.041717 0.178587 0.549098 0.071 Uiso 1 1 calc R U . . .
C189 C 0.0732(5) 0.1743(4) 0.5393(2) 0.053(2) Uani 1 1 d . . . . .
H189 H 0.076073 0.171137 0.567010 0.063 Uiso 1 1 calc R U . . .
C190 C 0.1371(5) 0.1761(4) 0.5100(2) 0.045(2) Uani 1 1 d . . . . .
C191 C 0.2129(5) 0.1770(4) 0.5167(2) 0.051(2) Uani 1 1 d . . . . .
C192 C 0.2218(5) 0.1884(5) 0.5542(2) 0.052(2) Uani 1 1 d . . . . .
H192 H 0.180727 0.187106 0.576667 0.062 Uiso 1 1 calc R U . . .
C193 C 0.2868(5) 0.2019(4) 0.5624(2) 0.053(2) Uani 1 1 d . . . . .
C194 C 0.2852(5) 0.2170(5) 0.6063(3) 0.066(3) Uani 1 1 d . . . . .
H19D H 0.337560 0.216052 0.607998 0.098 Uiso 1 1 calc R U . . .
H19E H 0.272198 0.180658 0.624689 0.098 Uiso 1 1 calc R U . . .
H19F H 0.244811 0.263903 0.614051 0.098 Uiso 1 1 calc R U . . .
C195 C 0.4088(6) 0.2218(6) 0.5382(3) 0.069(3) Uani 1 1 d . . . . .
C196 C 0.3957(6) 0.2849(6) 0.5547(3) 0.074(3) Uani 1 1 d . . . . .
H196 H 0.342744 0.316751 0.564328 0.089 Uiso 1 1 calc R U . . .
C197 C 0.4613(7) 0.3028(7) 0.5575(3) 0.085(3) Uani 1 1 d . . . . .
H197 H 0.454699 0.346416 0.568211 0.102 Uiso 1 1 calc R U . . .
C198 C 0.5525(6) 0.1908(7) 0.5261(3) 0.081(3) Uani 1 1 d . . . . .
H198 H 0.605583 0.160050 0.515917 0.097 Uiso 1 1 calc R U . . .
C199 C 0.5338(8) 0.2531(7) 0.5438(3) 0.087(3) Uani 1 1 d . . . . .
H199 H 0.577783 0.263540 0.547009 0.104 Uiso 1 1 calc R U . . .
C200 C 0.4812(7) 0.1755(6) 0.5244(3) 0.085(4) Uani 1 1 d . . . . .
C201 C 0.5278(5) 0.3708(5) 0.1063(2) 0.059(3) Uani 1 1 d . . . . .
H20A H 0.510805 0.422452 0.102181 0.089 Uiso 1 1 calc R U . . .
H20B H 0.545063 0.347924 0.080015 0.089 Uiso 1 1 calc R U . . .
H20C H 0.572200 0.354108 0.120304 0.089 Uiso 1 1 calc R U . . .
C202 C 0.4571(4) 0.3518(5) 0.1323(2) 0.046(2) Uani 1 1 d . . . . .
C203 C 0.4555(5) 0.2839(4) 0.1315(2) 0.044(2) Uani 1 1 d . . . . .
H203 H 0.495942 0.251420 0.112549 0.053 Uiso 1 1 calc R U . . .
C204 C 0.3999(5) 0.2610(4) 0.1561(3) 0.048(2) Uani 1 1 d . . . . .
C205 C 0.4070(5) 0.1854(4) 0.1533(3) 0.069(3) Uani 1 1 d . . . . .
H20D H 0.409358 0.161746 0.179874 0.103 Uiso 1 1 calc R U . . .
H20E H 0.455553 0.160293 0.133667 0.103 Uiso 1 1 calc R U . . .
H20F H 0.360540 0.184922 0.144526 0.103 Uiso 1 1 calc R U . . .
C206 C -0.1177(5) 0.7397(4) 0.2951(3) 0.059(2) Uani 1 1 d . . . . .
H20G H -0.100899 0.774554 0.277051 0.089 Uiso 1 1 calc R U . . .
H20H H -0.158035 0.764003 0.318518 0.089 Uiso 1 1 calc R U . . .
H20I H -0.140179 0.715830 0.280572 0.089 Uiso 1 1 calc R U . . .
C207 C -0.0458(4) 0.6848(4) 0.3096(2) 0.043(2) Uani 1 1 d . . . . .
C208 C -0.0399(4) 0.6847(4) 0.3496(2) 0.043(2) Uani 1 1 d . . . . .
H208 H -0.082720 0.718129 0.367073 0.051 Uiso 1 1 calc R U . . .
C209 C 0.0231(5) 0.6399(4) 0.3656(2) 0.047(2) Uani 1 1 d . . . . .
C210 C 0.0276(5) 0.6509(5) 0.4084(2) 0.055(2) Uani 1 1 d . . . . .
H21A H 0.066845 0.608201 0.417812 0.083 Uiso 1 1 calc R U . . .
H21B H -0.024722 0.660037 0.426398 0.083 Uiso 1 1 calc R U . . .
H21C H 0.043621 0.691592 0.408424 0.083 Uiso 1 1 calc R U . . .
Cl1 Cl 0.64343(18) 0.04289(15) 0.13867(8) 0.0803(8) Uani 1 1 d . . . . .
Cl2 Cl 0.80800(13) 0.39903(13) 0.13525(7) 0.0610(6) Uani 1 1 d . . . . .
Cl3 Cl 0.79522(18) 0.95513(17) 0.33925(9) 0.0864(8) Uani 1 1 d . . . . .
Cl4 Cl 0.7450(2) 0.2626(2) 0.42248(14) 0.1403(14) Uani 1 1 d . . . . .
N1 N 0.3926(4) 0.7469(3) 0.14673(17) 0.0394(15) Uani 1 1 d . . . . .
H1 H 0.349332 0.746219 0.140674 0.047 Uiso 1 1 calc R U . . .
N2 N 0.1463(3) 0.9208(3) 0.10429(17) 0.0394(16) Uani 1 1 d . . . . .
N3 N -0.0523(4) 0.9143(3) 0.02790(18) 0.0473(17) Uani 1 1 d . . . . .
H3A H -0.037672 0.884790 0.049430 0.057 Uiso 1 1 d R U . . .
N4 N 0.3568(4) 0.9205(3) 0.03326(19) 0.0488(18) Uani 1 1 d . . . . .
H4A H 0.315699 0.908769 0.045189 0.059 Uiso 1 1 calc R U . . .
N5 N 0.2173(4) 0.7704(3) 0.00328(17) 0.0388(15) Uani 1 1 d . . . . .
N6 N 0.0022(4) 0.6851(3) 0.08069(18) 0.0465(17) Uani 1 1 d . . . . .
H6 H 0.043846 0.691013 0.085549 0.056 Uiso 1 1 calc R U . . .
N7 N 0.5085(4) 0.4430(3) 0.22900(18) 0.0458(17) Uani 1 1 d . . . . .
H7 H 0.458520 0.466275 0.227422 0.055 Uiso 1 1 calc R U . . .
N8 N 0.3165(4) 0.6981(3) 0.24062(17) 0.0389(15) Uani 1 1 d . . . . .
N9 N 0.0564(4) 0.8510(3) 0.20339(18) 0.0434(16) Uani 1 1 d . . . . .
H9A H 0.092277 0.807762 0.199562 0.052 Uiso 1 1 calc R U . . .
N10 N 0.3192(4) 0.5810(3) 0.03193(18) 0.0447(17) Uani 1 1 d . . . . .
H10 H 0.291728 0.582753 0.056974 0.054 Uiso 1 1 calc R U . . .
N11 N 0.0891(4) 0.5135(3) 0.11083(17) 0.0403(16) Uani 1 1 d . . . . .
N12 N -0.0832(4) 0.5316(3) 0.25231(18) 0.0456(17) Uani 1 1 d . . . . .
H12A H -0.035730 0.532526 0.241151 0.055 Uiso 1 1 calc R U . . .
N13 N 0.4331(4) 0.1341(4) 0.29859(19) 0.0521(18) Uani 1 1 d . . . . .
H13D H 0.403542 0.179493 0.301725 0.063 Uiso 1 1 calc R U . . .
N14 N 0.4536(3) 0.3633(3) 0.32362(17) 0.0387(15) Uani 1 1 d . . . . .
N15 N 0.2778(4) 0.6246(3) 0.33827(18) 0.0437(16) Uani 1 1 d . . . . .
H15 H 0.277315 0.587708 0.327173 0.052 Uiso 1 1 calc R U . . .
N16 N 0.1468(4) 0.3330(3) 0.15698(18) 0.0417(16) Uani 1 1 d . . . . .
H16 H 0.152739 0.344527 0.179895 0.050 Uiso 1 1 calc R U . . .
N17 N -0.0040(3) 0.3555(3) 0.30256(17) 0.0386(15) Uani 1 1 d . . . . .
N18 N 0.0412(4) 0.3668(3) 0.44087(18) 0.0459(17) Uani 1 1 d . . . . .
H18 H 0.068451 0.360336 0.415720 0.055 Uiso 1 1 calc R U . . .
N19 N 0.3933(4) 0.3277(3) 0.42108(19) 0.0460(17) Uani 1 1 d . . . . .
H19 H 0.366290 0.307605 0.411918 0.055 Uiso 1 1 calc R U . . .
N20 N 0.3968(4) 0.0820(3) 0.41265(19) 0.0492(18) Uani 1 1 d . . . . .
N21 N 0.1916(4) -0.0203(4) 0.4092(2) 0.0527(18) Uani 1 1 d . . . . .
H21D H 0.189362 0.017913 0.420097 0.063 Uiso 1 1 calc R U . . .
N22 N 0.0826(4) 0.1811(3) 0.33269(18) 0.0441(17) Uani 1 1 d . . . . .
H22A H 0.116340 0.189787 0.343744 0.053 Uiso 1 1 calc R U . . .
N23 N 0.1355(4) 0.1766(3) 0.47119(18) 0.0458(17) Uani 1 1 d . . . . .
N24 N 0.3469(4) 0.1998(4) 0.53340(19) 0.0539(19) Uani 1 1 d . . . . .
H24A H 0.325756 0.227713 0.512758 0.065 Uiso 1 1 d R U . . .
O1 O 0.3502(3) 0.6364(3) 0.15813(15) 0.0461(14) Uani 1 1 d . . . . .
O2 O 0.2561(3) 0.8090(3) 0.12458(14) 0.0433(13) Uani 1 1 d . . . . .
O3 O 0.0760(3) 0.8891(3) 0.05565(15) 0.0442(13) Uani 1 1 d . . . . .
O4 O 0.0184(3) 0.8377(3) -0.03854(17) 0.0541(15) Uani 1 1 d . . . . .
H4X H 0.033034 0.864081 -0.021247 0.065 Uiso 1 1 d R U . . .
O5 O 0.5010(4) 0.8611(3) 0.05589(18) 0.0653(17) Uani 1 1 d . . . . .
H5D H 0.476613 0.845646 0.037864 0.098 Uiso 1 1 d R U . . .
O6 O 0.2678(3) 0.8493(3) 0.03454(15) 0.0456(14) Uani 1 1 d . . . . .
O7 O 0.1203(3) 0.7276(3) 0.05799(15) 0.0436(13) Uani 1 1 d . . . . .
O8 O 0.0483(3) 0.6528(3) 0.15026(14) 0.0413(13) Uani 1 1 d . . . . .
O9 O 0.4025(3) 0.3786(3) 0.24386(14) 0.0402(13) Uani 1 1 d . . . . .
O10 O 0.3780(3) 0.5617(3) 0.23455(15) 0.0404(13) Uani 1 1 d . . . . .
O11 O 0.1877(3) 0.7490(3) 0.21275(14) 0.0399(13) Uani 1 1 d . . . . .
O12 O 0.0895(3) 0.7957(3) 0.13256(15) 0.0461(14) Uani 1 1 d . . . . .
O13 O 0.2849(3) 0.6923(3) 0.07609(14) 0.0408(13) Uani 1 1 d . . . . .
O14 O 0.2093(3) 0.5532(3) 0.08944(14) 0.0421(13) Uani 1 1 d . . . . .
O15 O 0.0376(3) 0.5192(3) 0.18801(14) 0.0407(13) Uani 1 1 d . . . . .
O16 O 0.0324(3) 0.4891(2) 0.29545(14) 0.0402(13) Uani 1 1 d . . . . .
O17 O 0.2966(3) 0.1542(3) 0.35037(14) 0.0414(13) Uani 1 1 d . . . . .
O18 O 0.4051(3) 0.2653(3) 0.31230(14) 0.0411(13) Uani 1 1 d . . . . .
O19 O 0.3447(3) 0.4878(2) 0.31825(14) 0.0374(12) Uani 1 1 d . . . . .
O20 O 0.1967(3) 0.6309(2) 0.28203(14) 0.0375(12) Uani 1 1 d . . . . .
O21 O 0.2211(3) 0.4259(3) 0.15268(14) 0.0390(13) Uani 1 1 d . . . . .
O22 O 0.0933(3) 0.3622(3) 0.23419(14) 0.0386(12) Uani 1 1 d . . . . .
O23 O 0.0533(3) 0.3632(3) 0.36254(14) 0.0397(13) Uani 1 1 d . . . . .
O24 O 0.1962(3) 0.2912(3) 0.42533(14) 0.0448(14) Uani 1 1 d . . . . .
O25 O 0.2868(3) 0.3937(3) 0.37696(14) 0.0436(13) Uani 1 1 d . . . . .
O26 O 0.3634(3) 0.2166(3) 0.40951(15) 0.0442(13) Uani 1 1 d . . . . .
O27 O 0.2658(3) 0.0563(3) 0.42462(15) 0.0500(14) Uani 1 1 d . . . . .
O28 O 0.0648(4) -0.0089(4) 0.47232(18) 0.0754(19) Uani 1 1 d . . . . .
H28X H 0.051522 -0.046548 0.488599 0.091 Uiso 1 1 d R U . . .
O29 O 0.1707(3) 0.2519(3) 0.29076(14) 0.0404(13) Uani 1 1 d . . . . .
O30 O 0.1388(3) 0.1849(3) 0.39426(15) 0.0477(14) Uani 1 1 d . . . . .
O31 O 0.2702(3) 0.1696(3) 0.48499(14) 0.0500(14) Uani 1 1 d . . . . .
O32 O 0.4980(4) 0.1168(4) 0.50873(19) 0.093(2) Uani 1 1 d . . . . .
H32G H 0.449938 0.107717 0.508386 0.140 Uiso 1 1 d R U . . .
O33 O 0.1352(3) 0.6106(3) 0.21854(13) 0.0394(13) Uani 1 1 d . . . . .
H33 H 0.090688 0.657875 0.220028 0.047 Uiso 1 1 calc R U . . .
O34 O 0.2764(3) 0.5270(3) 0.17342(14) 0.0393(13) Uani 1 1 d . . . . .
H34A H 0.317400 0.523409 0.147836 0.047 Uiso 1 1 calc R U . . .
O35 O 0.2661(3) 0.4945(3) 0.25774(15) 0.0442(14) Uani 1 1 d . . . . .
H35X H 0.305882 0.516816 0.257653 0.053 Uiso 1 1 d R U . . .
O36 O 0.1593(3) 0.4679(3) 0.23136(16) 0.0521(15) Uani 1 1 d . . . . .
H36X H 0.125030 0.440900 0.229425 0.063 Uiso 1 1 d R U . . .
O37 O 0.1772(3) 0.4459(3) 0.32130(14) 0.0376(12) Uani 1 1 d . . . . .
H37X H 0.159823 0.452948 0.351000 0.045 Uiso 1 1 d R U . . .
O38 O 0.2628(3) 0.3467(3) 0.26281(14) 0.0419(13) Uani 1 1 d . . . . .
H38A H 0.291474 0.294757 0.257831 0.050 Uiso 1 1 calc R U . . .
O39 O 0.4075(3) 0.4018(3) 0.15452(15) 0.0444(13) Uani 1 1 d . . . . .
O40 O 0.3433(3) 0.2971(3) 0.18345(15) 0.0461(14) Uani 1 1 d . . . . .
O41 O 0.0054(3) 0.6437(3) 0.28305(14) 0.0402(13) Uani 1 1 d . . . . .
O42 O 0.0812(3) 0.5892(3) 0.34745(15) 0.0426(13) Uani 1 1 d . . . . .
O43 O 0.6300(6) 0.0353(4) 0.1800(2) 0.125(3) Uani 1 1 d . . . . .
O44 O 0.6814(5) -0.0198(4) 0.1173(2) 0.124(3) Uani 1 1 d . . . . .
O45 O 0.7091(6) 0.0738(6) 0.1283(3) 0.140(3) Uani 1 1 d . . . . .
O46 O 0.5821(5) 0.0826(6) 0.1230(3) 0.163(5) Uani 1 1 d . . . . .
O47 O 0.8331(4) 0.3697(4) 0.1724(2) 0.087(2) Uani 1 1 d . . . . .
O48 O 0.7874(4) 0.4728(3) 0.1380(2) 0.0749(19) Uani 1 1 d . . . . .
O49 O 0.7421(3) 0.3848(3) 0.13116(18) 0.0693(18) Uani 1 1 d . . . . .
O50 O 0.8730(3) 0.3736(3) 0.10205(18) 0.0705(19) Uani 1 1 d . . . . .
O51 O 0.8538(5) 0.9662(5) 0.3081(2) 0.114(3) Uani 1 1 d . . . . .
O52 O 0.7465(5) 0.9236(5) 0.3228(4) 0.150(4) Uani 1 1 d . . . . .
O53 O 0.7361(5) 1.0225(5) 0.3541(3) 0.115(3) Uani 1 1 d . . . . .
O54 O 0.8313(6) 0.9077(5) 0.3682(3) 0.126(3) Uani 1 1 d . . . . .
O55 O 0.7115(7) 0.2084(8) 0.4489(5) 0.284(10) Uani 1 1 d . . . . .
O56 O 0.7574(6) 0.2357(7) 0.3800(3) 0.173(5) Uani 1 1 d . . . . .
O57 O 0.8181(5) 0.2542(6) 0.4455(4) 0.190(6) Uani 1 1 d . . . . .
O58 O 0.6971(6) 0.3405(5) 0.4271(4) 0.182(5) Uani 1 1 d . . . . .
O1W O 0.1991(3) 0.6588(3) 0.14591(14) 0.0403(13) Uani 1 1 d . . . . .
H1X H 0.239945 0.654776 0.120657 0.048 Uiso 1 1 calc R U . . .
H1Y H 0.155243 0.705701 0.147205 0.048 Uiso 1 1 calc R U . . .
O2W O 0.2316(3) 0.3056(2) 0.34189(14) 0.0371(12) Uani 1 1 d . . . . .
H2X H 0.260142 0.254400 0.336262 0.045 Uiso 1 1 calc R U . . .
H2Y H 0.208980 0.313205 0.371194 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O12 2.217(5) . ?
Gd1 O13 2.251(5) . ?
Gd1 O3 2.373(5) . ?
Gd1 O6 2.376(5) . ?
Gd1 O7 2.386(5) . ?
Gd1 O2 2.388(5) . ?
Gd1 N2 2.537(6) . ?
Gd1 N5 2.553(6) . ?
Gd2 O1 2.234(5) . ?
Gd2 O34 2.352(5) . ?
Gd2 O33 2.353(5) . ?
Gd2 O11 2.363(5) . ?
Gd2 O10 2.393(5) . ?
Gd2 O20 2.408(5) . ?
Gd2 N8 2.550(6) . ?
Gd2 O1W 2.611(5) . ?
Gd2 O35 2.912(5) . ?
Gd2 H35X 2.5646 . ?
Gd3 O8 2.256(5) . ?
Gd3 O34 2.363(5) . ?
Gd3 O33 2.365(5) . ?
Gd3 O14 2.372(5) . ?
Gd3 O15 2.385(5) . ?
Gd3 O21 2.401(5) . ?
Gd3 N11 2.532(6) . ?
Gd3 O1W 2.624(5) . ?
Gd3 O36 2.834(6) . ?
Gd4 O42 2.307(5) . ?
Gd4 O41 2.331(5) . ?
Gd4 O36 2.339(5) . ?
Gd4 O33 2.360(5) . ?
Gd4 O35 2.367(5) . ?
Gd4 O37 2.380(5) . ?
Gd4 O16 2.447(5) . ?
Gd4 O20 2.448(5) . ?
Gd5 O39 2.309(5) . ?
Gd5 O40 2.329(5) . ?
Gd5 O38 2.348(5) . ?
Gd5 O36 2.350(5) . ?
Gd5 O35 2.375(5) . ?
Gd5 O34 2.385(5) . ?
Gd5 O9 2.451(5) . ?
Gd5 O21 2.472(5) . ?
Gd6 O25 2.246(5) . ?
Gd6 O37 2.359(5) . ?
Gd6 O18 2.368(5) . ?
Gd6 O38 2.380(5) . ?
Gd6 O9 2.401(5) . ?
Gd6 O19 2.417(5) . ?
Gd6 N14 2.575(6) . ?
Gd6 O2W 2.641(5) . ?
Gd6 O35 2.704(5) . ?
Gd7 O29 2.249(5) . ?
Gd7 O37 2.360(5) . ?
Gd7 O23 2.367(4) . ?
Gd7 O38 2.372(5) . ?
Gd7 O16 2.403(5) . ?
Gd7 O22 2.405(5) . ?
Gd7 N17 2.551(6) . ?
Gd7 O2W 2.611(5) . ?
Gd7 O36 2.917(6) . ?
Gd7 H36X 2.5671 . ?
Gd8 O17 2.232(5) . ?
Gd8 O24 2.238(5) . ?
Gd8 O27 2.327(5) . ?
Gd8 O31 2.382(5) . ?
Gd8 O26 2.393(5) . ?
Gd8 O30 2.418(5) . ?
Gd8 N20 2.541(7) . ?
Gd8 N23 2.547(6) . ?
C1 O1 1.297(8) . ?
C1 C2 1.384(11) . ?
C1 C6 1.442(11) . ?
C2 C3 1.370(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(10) . ?
C5 H5 0.9500 . ?
C6 N1 1.416(8) . ?
C7 C8 1.497(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.317(8) . ?
C8 C9 1.408(11) . ?
C9 C10 1.386(10) . ?
C9 H9 0.9500 . ?
C10 O2 1.267(7) . ?
C10 C11 1.514(10) . ?
C11 N2 1.358(8) . ?
C11 C12 1.392(10) . ?
C12 C13 1.385(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(10) . ?
C14 H14 0.9500 . ?
C15 N2 1.309(8) . ?
C15 C16 1.501(3) . ?
C16 O3 1.299(8) . ?
C16 C17 1.350(10) . ?
C17 C18 1.392(11) . ?
C17 H17 0.9500 . ?
C18 N3 1.325(8) . ?
C18 C19 1.493(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.347(11) . ?
C20 C25 1.410(11) . ?
C20 N3 1.445(8) . ?
C21 C22 1.416(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.360(11) . ?
C24 H24 0.9500 . ?
C25 O4 1.323(8) . ?
C26 O5 1.384(9) . ?
C26 C31 1.383(12) . ?
C26 C27 1.390(12) . ?
C27 C28 1.372(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.405(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.346(12) . ?
C30 H30 0.9500 . ?
C31 N4 1.418(8) . ?
C32 C33 1.466(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N4 1.308(8) . ?
C33 C34 1.415(11) . ?
C34 C35 1.374(10) . ?
C34 H34 0.9500 . ?
C35 O6 1.273(7) . ?
C35 C36 1.493(11) . ?
C36 N5 1.328(8) . ?
C36 C37 1.339(10) . ?
C37 C38 1.379(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.361(10) . ?
C39 H39 0.9500 . ?
C40 N5 1.349(8) . ?
C40 C41 1.468(11) . ?
C41 O7 1.280(8) . ?
C41 C42 1.380(11) . ?
C42 C43 1.416(11) . ?
C42 H42 0.9500 . ?
C43 N6 1.308(9) . ?
C43 C44 1.477(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.383(11) . ?
C45 N6 1.409(8) . ?
C45 C50 1.435(11) . ?
C46 C47 1.388(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.365(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.396(10) . ?
C49 H49 0.9500 . ?
C50 O8 1.306(7) . ?
C51 O9 1.344(7) . ?
C51 C56 1.366(10) . ?
C51 C52 1.419(11) . ?
C52 C53 1.337(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.338(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.405(10) . ?
C55 H55 0.9500 . ?
C56 N7 1.429(8) . ?
C57 C58 1.507(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 N7 1.325(8) . ?
C58 C59 1.365(11) . ?
C59 C60 1.352(10) . ?
C59 H59 0.9500 . ?
C60 O10 1.319(8) . ?
C60 C61 1.512(11) . ?
C61 N8 1.293(7) . ?
C61 C62 1.408(10) . ?
C62 C63 1.376(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(10) . ?
C64 H64 0.9500 . ?
C65 N8 1.344(8) . ?
C65 C66 1.466(10) . ?
C66 O11 1.284(7) . ?
C66 C67 1.396(10) . ?
C67 C68 1.400(11) . ?
C67 H67 0.9500 . ?
C68 N9 1.291(8) . ?
C68 C69 1.482(11) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.376(11) . ?
C70 N9 1.407(8) . ?
C70 C75 1.425(11) . ?
C71 C72 1.383(12) . ?
C71 H71 0.9500 . ?
C72 C73 1.397(12) . ?
C72 H72 0.9500 . ?
C73 C74 1.373(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.393(11) . ?
C74 H74 0.9500 . ?
C75 O12 1.331(8) . ?
C76 O13 1.329(7) . ?
C76 C81 1.413(10) . ?
C76 C77 1.416(10) . ?
C77 C78 1.330(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.379(11) . ?
C78 H78 0.9500 . ?
C79 C80 1.369(11) . ?
C79 H79 0.9500 . ?
C80 C81 1.391(10) . ?
C80 H80 0.9500 . ?
C81 N10 1.401(7) . ?
C82 C83 1.486(10) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 N10 1.341(8) . ?
C83 C84 1.360(10) . ?
C84 C85 1.413(10) . ?
C84 H84 0.9500 . ?
C85 O14 1.249(8) . ?
C85 C86 1.494(10) . ?
C86 N11 1.351(7) . ?
C86 C87 1.378(10) . ?
C87 C88 1.363(11) . ?
C87 H87 0.9500 . ?
C88 C89 1.387(11) . ?
C88 H88 0.9500 . ?
C89 C90 1.397(11) . ?
C89 H89 0.9500 . ?
C90 N11 1.313(7) . ?
C90 C91 1.490(10) . ?
C91 C92 1.321(10) . ?
C91 O15 1.321(7) . ?
C92 C93 1.388(10) . ?
C92 H92 0.9500 . ?
C93 N12 1.361(7) . ?
C93 C94 1.516(10) . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 H94A 0.9800 . ?
C95 C100 1.394(10) . ?
C95 C96 1.422(10) . ?
C95 N12 1.424(8) . ?
C96 C97 1.249(10) . ?
C96 H96 0.9500 . ?
C97 C98 1.411(11) . ?
C97 H97 0.9500 . ?
C98 C99 1.406(10) . ?
C98 H98 0.9500 . ?
C99 C100 1.389(10) . ?
C99 H99 0.9500 . ?
C100 O16 1.345(7) . ?
C101 O17 1.324(8) . ?
C101 C102 1.413(11) . ?
C101 C106 1.419(11) . ?
C102 C103 1.322(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.367(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.367(12) . ?
C104 H104 0.9500 . ?
C105 C106 1.393(11) . ?
C105 H105 0.9500 . ?
C106 N13 1.390(9) . ?
C107 C108 1.482(11) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 N13 1.314(8) . ?
C108 C109 1.405(11) . ?
C109 C110 1.402(11) . ?
C109 H109 0.9500 . ?
C110 O18 1.278(8) . ?
C110 C111 1.472(11) . ?
C111 N14 1.309(7) . ?
C111 C112 1.394(10) . ?
C112 C113 1.358(11) . ?
C112 H112 0.9500 . ?
C113 C114 1.383(11) . ?
C113 H113 0.9500 . ?
C114 C115 1.390(10) . ?
C114 H114 0.9500 . ?
C115 N14 1.307(7) . ?
C115 C116 1.500(3) . ?
C116 O19 1.260(7) . ?
C116 C117 1.386(10) . ?
C117 C118 1.390(11) . ?
C117 H117 0.9500 . ?
C118 N15 1.351(8) . ?
C118 C119 1.464(10) . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C120 C121 1.354(10) . ?
C120 N15 1.383(8) . ?
C120 C125 1.400(10) . ?
C121 C122 1.368(11) . ?
C121 H121 0.9500 . ?
C122 C123 1.404(11) . ?
C122 H122 0.9500 . ?
C123 C124 1.387(10) . ?
C123 H123 0.9500 . ?
C124 C125 1.417(11) . ?
C124 H124 0.9500 . ?
C125 O20 1.339(7) . ?
C126 O21 1.338(7) . ?
C126 C127 1.363(10) . ?
C126 C131 1.432(10) . ?
C127 C128 1.376(10) . ?
C127 H127 0.9500 . ?
C128 C129 1.411(11) . ?
C128 H128 0.9500 . ?
C129 C130 1.367(10) . ?
C129 H129 0.9500 . ?
C130 C131 1.371(10) . ?
C130 H130 0.9500 . ?
C131 N16 1.424(7) . ?
C132 C133 1.491(10) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 N16 1.321(7) . ?
C133 C134 1.373(10) . ?
C134 C135 1.370(10) . ?
C134 H134 0.9500 . ?
C135 O22 1.278(8) . ?
C135 C136 1.522(10) . ?
C136 N17 1.328(8) . ?
C136 C137 1.365(10) . ?
C137 C138 1.372(10) . ?
C137 H137 0.9500 . ?
C138 C139 1.370(11) . ?
C138 H138 0.9500 . ?
C139 C140 1.380(10) . ?
C139 H139 0.9500 . ?
C140 N17 1.335(7) . ?
C140 C141 1.481(10) . ?
C141 O23 1.260(8) . ?
C141 C142 1.414(10) . ?
C142 C143 1.377(11) . ?
C142 H142 0.9500 . ?
C143 N18 1.297(8) . ?
C143 C144 1.508(10) . ?
C144 H14A 0.9800 . ?
C144 H14B 0.9800 . ?
C144 H14C 0.9800 . ?
C145 C146 1.370(10) . ?
C145 N18 1.385(8) . ?
C145 C150 1.430(10) . ?
C146 C147 1.381(11) . ?
C146 H146 0.9500 . ?
C147 C148 1.391(11) . ?
C147 H147 0.9500 . ?
C148 C149 1.362(10) . ?
C148 H148 0.9500 . ?
C149 C150 1.411(10) . ?
C149 H149 0.9500 . ?
C150 O24 1.303(8) . ?
C151 O25 1.300(9) . ?
C151 C152 1.397(11) . ?
C151 C156 1.452(11) . ?
C152 C153 1.363(11) . ?
C152 H152 0.9500 . ?
C153 C154 1.365(12) . ?
C153 H153 0.9500 . ?
C154 C155 1.387(12) . ?
C154 H154 0.9500 . ?
C155 C156 1.373(11) . ?
C155 H155 0.9500 . ?
C156 N19 1.403(8) . ?
C157 C158 1.479(11) . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C158 N19 1.282(8) . ?
C158 C159 1.370(11) . ?
C159 C160 1.375(11) . ?
C159 H159 0.9500 . ?
C160 O26 1.309(8) . ?
C160 C161 1.490(11) . ?
C161 C162 1.356(11) . ?
C161 N20 1.358(8) . ?
C162 C163 1.352(12) . ?
C162 H162 0.9500 . ?
C163 C164 1.386(12) . ?
C163 H163 0.9500 . ?
C164 C165 1.436(11) . ?
C164 H164 0.9500 . ?
C165 N20 1.337(8) . ?
C165 C166 1.473(11) . ?
C166 O27 1.271(9) . ?
C166 C167 1.415(12) . ?
C167 C168 1.374(12) . ?
C167 H167 0.9500 . ?
C168 N21 1.302(9) . ?
C168 C169 1.511(11) . ?
C169 H16A 0.9800 . ?
C169 H16B 0.9800 . ?
C169 H16C 0.9800 . ?
C170 C171 1.370(12) . ?
C170 N21 1.392(9) . ?
C170 C175 1.441(13) . ?
C171 C172 1.363(12) . ?
C171 H171 0.9500 . ?
C172 C173 1.399(13) . ?
C172 H172 0.9500 . ?
C173 C174 1.320(13) . ?
C173 H173 0.9500 . ?
C174 C175 1.352(13) . ?
C174 H174 0.9500 . ?
C175 O28 1.305(10) . ?
C176 O29 1.304(8) . ?
C176 C177 1.397(10) . ?
C176 C181 1.430(11) . ?
C177 C178 1.349(11) . ?
C177 H177 0.9500 . ?
C178 C179 1.362(11) . ?
C178 H178 0.9500 . ?
C179 C180 1.390(11) . ?
C179 H179 0.9500 . ?
C180 C181 1.366(11) . ?
C180 H180 0.9500 . ?
C181 N22 1.411(8) . ?
C182 C183 1.495(10) . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C183 N22 1.310(8) . ?
C183 C184 1.370(10) . ?
C184 C185 1.379(11) . ?
C184 H184 0.9500 . ?
C185 O30 1.289(8) . ?
C185 C186 1.500(11) . ?
C186 C187 1.357(10) . ?
C186 N23 1.384(9) . ?
C187 C188 1.370(11) . ?
C187 H187 0.9500 . ?
C188 C189 1.396(11) . ?
C188 H188 0.9500 . ?
C189 C190 1.366(10) . ?
C189 H189 0.9500 . ?
C190 N23 1.327(8) . ?
C190 C191 1.485(11) . ?
C191 O31 1.298(8) . ?
C191 C192 1.378(11) . ?
C192 C193 1.427(11) . ?
C192 H192 0.9500 . ?
C193 N24 1.293(9) . ?
C193 C194 1.551(11) . ?
C194 H19D 0.9800 . ?
C194 H19E 0.9800 . ?
C194 H19F 0.9800 . ?
C195 C200 1.324(13) . ?
C195 C196 1.370(13) . ?
C195 N24 1.430(11) . ?
C196 C197 1.423(14) . ?
C196 H196 0.9500 . ?
C197 C199 1.350(14) . ?
C197 H197 0.9500 . ?
C198 C199 1.349(15) . ?
C198 C200 1.485(15) . ?
C198 H198 0.9500 . ?
C199 H199 0.9500 . ?
C200 O32 1.258(13) . ?
C201 C202 1.555(10) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 O39 1.257(9) . ?
C202 C203 1.397(11) . ?
C203 C204 1.362(11) . ?
C203 H203 0.9500 . ?
C204 O40 1.268(9) . ?
C204 C205 1.505(11) . ?
C205 H20D 0.9800 . ?
C205 H20E 0.9800 . ?
C205 H20F 0.9800 . ?
C206 C207 1.528(11) . ?
C206 H20G 0.9800 . ?
C206 H20H 0.9800 . ?
C206 H20I 0.9800 . ?
C207 O41 1.255(8) . ?
C207 C208 1.389(11) . ?
C208 C209 1.374(11) . ?
C208 H208 0.9500 . ?
C209 O42 1.260(9) . ?
C209 C210 1.521(11) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
Cl1 O46 1.317(8) . ?
Cl1 O43 1.371(7) . ?
Cl1 O44 1.389(7) . ?
Cl1 O45 1.529(10) . ?
Cl2 O49 1.400(6) . ?
Cl2 O48 1.409(6) . ?
Cl2 O50 1.417(6) . ?
Cl2 O47 1.442(7) . ?
Cl3 O51 1.395(7) . ?
Cl3 O54 1.403(8) . ?
Cl3 O53 1.444(8) . ?
Cl3 O52 1.517(10) . ?
Cl4 O58 1.500(9) . ?
Cl4 O56 1.537(9) . ?
Cl4 O55 1.565(10) . ?
Cl4 O57 1.666(10) . ?
N1 H1 0.8800 . ?
N3 H3A 0.9200 . ?
N4 H4A 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7 0.8800 . ?
N9 H9A 0.8800 . ?
N10 H10 0.8800 . ?
N12 H12A 0.8800 . ?
N13 H13D 0.8800 . ?
N15 H15 0.8800 . ?
N16 H16 0.8800 . ?
N18 H18 0.8800 . ?
N19 H19 0.8800 . ?
N21 H21D 0.8800 . ?
N22 H22A 0.8800 . ?
N24 H24A 0.9199 . ?
O4 H4X 0.9818 . ?
O5 H5D 0.9801 . ?
O28 H28X 0.9704 . ?
O32 H32G 0.9800 . ?
O33 H33 1.0000 . ?
O34 H34A 1.0000 . ?
O35 H35X 1.0031 . ?
O36 H36X 1.0011 . ?
O37 H37X 0.9938 . ?
O38 H38A 1.0000 . ?
O1W H1X 0.9900 . ?
O1W H1Y 0.9900 . ?
O2W H2X 0.9900 . ?
O2W H2Y 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Gd1 O13 107.97(17) . . ?
O12 Gd1 O3 83.77(18) . . ?
O13 Gd1 O3 156.22(17) . . ?
O12 Gd1 O6 153.73(18) . . ?
O13 Gd1 O6 90.35(17) . . ?
O3 Gd1 O6 86.53(17) . . ?
O12 Gd1 O7 76.55(18) . . ?
O13 Gd1 O7 82.52(17) . . ?
O3 Gd1 O7 80.23(17) . . ?
O6 Gd1 O7 125.65(17) . . ?
O12 Gd1 O2 86.33(18) . . ?
O13 Gd1 O2 75.67(17) . . ?
O3 Gd1 O2 126.71(17) . . ?
O6 Gd1 O2 80.05(17) . . ?
O7 Gd1 O2 146.54(17) . . ?
O12 Gd1 N2 80.78(18) . . ?
O13 Gd1 N2 137.22(19) . . ?
O3 Gd1 N2 63.81(19) . . ?
O6 Gd1 N2 73.04(17) . . ?
O7 Gd1 N2 139.18(18) . . ?
O2 Gd1 N2 62.93(18) . . ?
O12 Gd1 N5 138.16(19) . . ?
O13 Gd1 N5 78.81(18) . . ?
O3 Gd1 N5 78.84(18) . . ?
O6 Gd1 N5 62.55(18) . . ?
O7 Gd1 N5 63.20(18) . . ?
O2 Gd1 N5 134.12(18) . . ?
N2 Gd1 N5 122.84(19) . . ?
O1 Gd2 O34 80.63(17) . . ?
O1 Gd2 O33 134.53(17) . . ?
O34 Gd2 O33 70.66(16) . . ?
O1 Gd2 O11 91.38(17) . . ?
O34 Gd2 O11 139.11(17) . . ?
O33 Gd2 O11 88.30(16) . . ?
O1 Gd2 O10 78.18(17) . . ?
O34 Gd2 O10 91.54(16) . . ?
O33 Gd2 O10 135.25(16) . . ?
O11 Gd2 O10 126.19(16) . . ?
O1 Gd2 O20 152.76(18) . . ?
O34 Gd2 O20 120.27(16) . . ?
O33 Gd2 O20 72.17(16) . . ?
O11 Gd2 O20 83.13(16) . . ?
O10 Gd2 O20 83.63(16) . . ?
O1 Gd2 N8 78.29(19) . . ?
O34 Gd2 N8 149.57(18) . . ?
O33 Gd2 N8 139.02(17) . . ?
O11 Gd2 N8 63.34(18) . . ?
O10 Gd2 N8 62.85(18) . . ?
O20 Gd2 N8 75.40(17) . . ?
O1 Gd2 O1W 69.85(17) . . ?
O34 Gd2 O1W 65.75(16) . . ?
O33 Gd2 O1W 66.47(15) . . ?
O11 Gd2 O1W 73.82(16) . . ?
O10 Gd2 O1W 142.99(16) . . ?
O20 Gd2 O1W 132.66(15) . . ?
N8 Gd2 O1W 125.13(17) . . ?
O1 Gd2 O35 125.68(16) . . ?
O34 Gd2 O35 64.58(15) . . ?
O33 Gd2 O35 71.96(15) . . ?
O11 Gd2 O35 142.04(14) . . ?
O10 Gd2 O35 63.35(14) . . ?
O20 Gd2 O35 60.30(14) . . ?
N8 Gd2 O35 111.98(16) . . ?
O1W Gd2 O35 122.88(14) . . ?
O1 Gd2 H35X 115.4 . . ?
O34 Gd2 H35X 75.5 . . ?
O33 Gd2 H35X 91.0 . . ?
O11 Gd2 H35X 141.5 . . ?
O10 Gd2 H35X 44.3 . . ?
O20 Gd2 H35X 60.2 . . ?
N8 Gd2 H35X 94.1 . . ?
O1W Gd2 H35X 139.6 . . ?
O35 Gd2 H35X 19.8 . . ?
O8 Gd3 O34 133.71(17) . . ?
O8 Gd3 O33 81.10(17) . . ?
O34 Gd3 O33 70.27(16) . . ?
O8 Gd3 O14 89.97(17) . . ?
O34 Gd3 O14 88.21(16) . . ?
O33 Gd3 O14 138.19(17) . . ?
O8 Gd3 O15 78.42(17) . . ?
O34 Gd3 O15 136.20(17) . . ?
O33 Gd3 O15 92.02(16) . . ?
O14 Gd3 O15 126.20(17) . . ?
O8 Gd3 O21 152.24(17) . . ?
O34 Gd3 O21 73.07(16) . . ?
O33 Gd3 O21 121.37(16) . . ?
O14 Gd3 O21 82.89(16) . . ?
O15 Gd3 O21 84.27(16) . . ?
O8 Gd3 N11 77.93(19) . . ?
O34 Gd3 N11 139.19(17) . . ?
O33 Gd3 N11 150.04(17) . . ?
O14 Gd3 N11 63.19(17) . . ?
O15 Gd3 N11 63.01(17) . . ?
O21 Gd3 N11 74.89(18) . . ?
O8 Gd3 O1W 70.02(16) . . ?
O34 Gd3 O1W 65.39(16) . . ?
O33 Gd3 O1W 66.11(15) . . ?
O14 Gd3 O1W 72.43(16) . . ?
O15 Gd3 O1W 143.64(16) . . ?
O21 Gd3 O1W 131.63(16) . . ?
N11 Gd3 O1W 124.40(17) . . ?
O8 Gd3 O36 125.79(15) . . ?
O34 Gd3 O36 72.12(15) . . ?
O33 Gd3 O36 63.53(15) . . ?
O14 Gd3 O36 143.66(15) . . ?
O15 Gd3 O36 64.18(16) . . ?
O21 Gd3 O36 62.50(15) . . ?
N11 Gd3 O36 113.54(17) . . ?
O1W Gd3 O36 122.05(14) . . ?
O42 Gd4 O41 73.85(17) . . ?
O42 Gd4 O36 153.68(19) . . ?
O41 Gd4 O36 113.66(18) . . ?
O42 Gd4 O33 132.63(17) . . ?
O41 Gd4 O33 72.32(16) . . ?
O36 Gd4 O33 72.10(18) . . ?
O42 Gd4 O35 118.33(17) . . ?
O41 Gd4 O35 152.69(18) . . ?
O36 Gd4 O35 67.22(17) . . ?
O33 Gd4 O35 82.79(17) . . ?
O42 Gd4 O37 76.03(17) . . ?
O41 Gd4 O37 136.68(16) . . ?
O36 Gd4 O37 82.84(18) . . ?
O33 Gd4 O37 148.78(16) . . ?
O35 Gd4 O37 70.26(17) . . ?
O42 Gd4 O16 88.56(16) . . ?
O41 Gd4 O16 77.44(16) . . ?
O36 Gd4 O16 69.71(17) . . ?
O33 Gd4 O16 114.83(17) . . ?
O35 Gd4 O16 124.60(16) . . ?
O37 Gd4 O16 71.36(16) . . ?
O42 Gd4 O20 78.12(16) . . ?
O41 Gd4 O20 92.55(16) . . ?
O36 Gd4 O20 124.81(17) . . ?
O33 Gd4 O20 71.34(16) . . ?
O35 Gd4 O20 68.41(16) . . ?
O37 Gd4 O20 110.86(16) . . ?
O16 Gd4 O20 165.21(15) . . ?
O39 Gd5 O40 74.23(17) . . ?
O39 Gd5 O38 136.73(17) . . ?
O40 Gd5 O38 74.83(17) . . ?
O39 Gd5 O36 149.85(19) . . ?
O40 Gd5 O36 117.46(17) . . ?
O38 Gd5 O36 72.60(19) . . ?
O39 Gd5 O35 117.84(17) . . ?
O40 Gd5 O35 150.26(18) . . ?
O38 Gd5 O35 79.31(17) . . ?
O36 Gd5 O35 66.92(17) . . ?
O39 Gd5 O34 72.69(17) . . ?
O40 Gd5 O34 135.17(17) . . ?
O38 Gd5 O34 148.03(16) . . ?
O36 Gd5 O34 81.25(18) . . ?
O35 Gd5 O34 73.62(17) . . ?
O39 Gd5 O9 78.40(17) . . ?
O40 Gd5 O9 89.62(17) . . ?
O38 Gd5 O9 71.89(16) . . ?
O36 Gd5 O9 126.62(17) . . ?
O35 Gd5 O9 68.33(16) . . ?
O34 Gd5 O9 112.09(16) . . ?
O39 Gd5 O21 87.94(17) . . ?
O40 Gd5 O21 77.99(17) . . ?
O38 Gd5 O21 114.12(16) . . ?
O36 Gd5 O21 69.23(17) . . ?
O35 Gd5 O21 126.87(16) . . ?
O34 Gd5 O21 71.45(16) . . ?
O9 Gd5 O21 163.68(15) . . ?
O25 Gd6 O37 79.16(17) . . ?
O25 Gd6 O18 92.33(17) . . ?
O37 Gd6 O18 137.11(16) . . ?
O25 Gd6 O38 133.99(17) . . ?
O37 Gd6 O38 70.60(16) . . ?
O18 Gd6 O38 87.33(17) . . ?
O25 Gd6 O9 152.88(17) . . ?
O37 Gd6 O9 123.22(16) . . ?
O18 Gd6 O9 80.76(16) . . ?
O38 Gd6 O9 72.24(16) . . ?
O25 Gd6 O19 77.49(17) . . ?
O37 Gd6 O19 94.25(16) . . ?
O18 Gd6 O19 125.11(16) . . ?
O38 Gd6 O19 137.10(16) . . ?
O9 Gd6 O19 85.11(16) . . ?
O25 Gd6 N14 78.63(18) . . ?
O37 Gd6 N14 150.83(17) . . ?
O18 Gd6 N14 62.56(18) . . ?
O38 Gd6 N14 138.37(17) . . ?
O9 Gd6 N14 74.91(17) . . ?
O19 Gd6 N14 62.55(17) . . ?
O25 Gd6 O2W 70.77(16) . . ?
O37 Gd6 O2W 65.55(15) . . ?
O18 Gd6 O2W 71.93(15) . . ?
O38 Gd6 O2W 65.48(15) . . ?
O9 Gd6 O2W 129.93(15) . . ?
O19 Gd6 O2W 144.81(15) . . ?
N14 Gd6 O2W 123.12(17) . . ?
O25 Gd6 O35 124.12(16) . . ?
O37 Gd6 O35 64.90(15) . . ?
O18 Gd6 O35 142.96(14) . . ?
O38 Gd6 O35 72.42(16) . . ?
O9 Gd6 O35 63.82(15) . . ?
O19 Gd6 O35 64.89(15) . . ?
N14 Gd6 O35 114.18(17) . . ?
O2W Gd6 O35 122.70(14) . . ?
O29 Gd7 O37 133.79(17) . . ?
O29 Gd7 O23 90.59(17) . . ?
O37 Gd7 O23 89.06(16) . . ?
O29 Gd7 O38 80.31(17) . . ?
O37 Gd7 O38 70.72(16) . . ?
O23 Gd7 O38 139.56(17) . . ?
O29 Gd7 O16 153.35(17) . . ?
O37 Gd7 O16 72.48(16) . . ?
O23 Gd7 O16 84.75(16) . . ?
O38 Gd7 O16 119.34(16) . . ?
O29 Gd7 O22 78.81(17) . . ?
O37 Gd7 O22 134.99(16) . . ?
O23 Gd7 O22 126.10(16) . . ?
O38 Gd7 O22 90.88(16) . . ?
O16 Gd7 O22 82.84(16) . . ?
O29 Gd7 N17 79.70(18) . . ?
O37 Gd7 N17 138.25(17) . . ?
O23 Gd7 N17 62.55(18) . . ?
O38 Gd7 N17 150.12(18) . . ?
O16 Gd7 N17 74.86(18) . . ?
O22 Gd7 N17 63.56(17) . . ?
O29 Gd7 O2W 69.58(16) . . ?
O37 Gd7 O2W 66.05(16) . . ?
O23 Gd7 O2W 73.77(16) . . ?
O38 Gd7 O2W 66.10(16) . . ?
O16 Gd7 O2W 133.04(16) . . ?
O22 Gd7 O2W 143.18(15) . . ?
N17 Gd7 O2W 125.61(17) . . ?
O29 Gd7 O36 124.65(15) . . ?
O37 Gd7 O36 71.68(15) . . ?
O23 Gd7 O36 144.17(15) . . ?
O38 Gd7 O36 62.47(16) . . ?
O16 Gd7 O36 61.01(15) . . ?
O22 Gd7 O36 63.45(15) . . ?
N17 Gd7 O36 113.18(17) . . ?
O2W Gd7 O36 121.20(14) . . ?
O29 Gd7 H36X 114.8 . . ?
O37 Gd7 H36X 90.6 . . ?
O23 Gd7 H36X 143.7 . . ?
O38 Gd7 H36X 73.2 . . ?
O16 Gd7 H36X 60.7 . . ?
O22 Gd7 H36X 44.4 . . ?
N17 Gd7 H36X 95.5 . . ?
O2W Gd7 H36X 137.8 . . ?
O36 Gd7 H36X 19.7 . . ?
O17 Gd8 O24 108.15(18) . . ?
O17 Gd8 O27 86.52(18) . . ?
O24 Gd8 O27 154.70(18) . . ?
O17 Gd8 O31 157.14(18) . . ?
O24 Gd8 O31 85.26(18) . . ?
O27 Gd8 O31 88.37(18) . . ?
O17 Gd8 O26 86.89(17) . . ?
O24 Gd8 O26 75.49(17) . . ?
O27 Gd8 O26 127.04(18) . . ?
O31 Gd8 O26 78.49(18) . . ?
O17 Gd8 O30 74.51(17) . . ?
O24 Gd8 O30 83.88(18) . . ?
O27 Gd8 O30 80.31(18) . . ?
O31 Gd8 O30 126.45(17) . . ?
O26 Gd8 O30 146.37(17) . . ?
O17 Gd8 N20 78.82(19) . . ?
O24 Gd8 N20 137.2(2) . . ?
O27 Gd8 N20 64.6(2) . . ?
O31 Gd8 N20 78.86(19) . . ?
O26 Gd8 N20 62.56(19) . . ?
O30 Gd8 N20 136.82(19) . . ?
O17 Gd8 N23 135.66(19) . . ?
O24 Gd8 N23 80.02(18) . . ?
O27 Gd8 N23 75.22(19) . . ?
O31 Gd8 N23 63.59(19) . . ?
O26 Gd8 N23 136.15(18) . . ?
O30 Gd8 N23 62.89(18) . . ?
N20 Gd8 N23 125.1(2) . . ?
O1 C1 C2 125.7(7) . . ?
O1 C1 C6 117.8(7) . . ?
C2 C1 C6 116.5(7) . . ?
C3 C2 C1 120.3(8) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 123.9(8) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 117.5(8) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
C6 C5 C4 119.4(8) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 N1 124.0(7) . . ?
C5 C6 C1 122.4(8) . . ?
N1 C6 C1 113.2(6) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 120.9(7) . . ?
N1 C8 C7 120.2(7) . . ?
C9 C8 C7 118.9(7) . . ?
C10 C9 C8 120.6(8) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
O2 C10 C9 127.0(7) . . ?
O2 C10 C11 112.9(6) . . ?
C9 C10 C11 120.0(7) . . ?
N2 C11 C12 120.3(7) . . ?
N2 C11 C10 114.1(6) . . ?
C12 C11 C10 125.6(7) . . ?
C13 C12 C11 118.1(8) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C14 121.1(8) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 116.7(7) . . ?
C15 C14 H14 121.6 . . ?
C13 C14 H14 121.6 . . ?
N2 C15 C14 122.8(6) . . ?
N2 C15 C16 114.7(6) . . ?
C14 C15 C16 122.4(7) . . ?
O3 C16 C17 121.8(6) . . ?
O3 C16 C15 114.8(6) . . ?
C17 C16 C15 123.4(7) . . ?
C16 C17 C18 125.7(8) . . ?
C16 C17 H17 117.2 . . ?
C18 C17 H17 117.2 . . ?
N3 C18 C17 120.0(7) . . ?
N3 C18 C19 118.3(7) . . ?
C17 C18 C19 121.7(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 121.2(8) . . ?
C21 C20 N3 122.5(7) . . ?
C25 C20 N3 116.0(6) . . ?
C20 C21 C22 119.3(8) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 119.9(8) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.4(8) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 121.5(8) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
O4 C25 C24 124.0(8) . . ?
O4 C25 C20 117.5(7) . . ?
C24 C25 C20 118.5(8) . . ?
O5 C26 C31 117.0(8) . . ?
O5 C26 C27 121.8(8) . . ?
C31 C26 C27 121.1(9) . . ?
C28 C27 C26 117.2(10) . . ?
C28 C27 H27 121.4 . . ?
C26 C27 H27 121.4 . . ?
C27 C28 C29 122.1(10) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 119.5(9) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 118.8(9) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C26 121.2(9) . . ?
C30 C31 N4 117.4(8) . . ?
C26 C31 N4 121.2(8) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C34 119.8(7) . . ?
N4 C33 C32 119.0(7) . . ?
C34 C33 C32 121.1(8) . . ?
C35 C34 C33 124.3(7) . . ?
C35 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
O6 C35 C34 120.2(7) . . ?
O6 C35 C36 117.0(6) . . ?
C34 C35 C36 122.4(7) . . ?
N5 C36 C37 122.0(7) . . ?
N5 C36 C35 111.6(6) . . ?
C37 C36 C35 125.9(7) . . ?
C36 C37 C38 119.9(8) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C39 117.8(8) . . ?
C37 C38 H38 121.1 . . ?
C39 C38 H38 121.1 . . ?
C40 C39 C38 120.4(8) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
N5 C40 C39 119.6(7) . . ?
N5 C40 C41 114.8(6) . . ?
C39 C40 C41 125.6(8) . . ?
O7 C41 C42 121.1(7) . . ?
O7 C41 C40 115.3(7) . . ?
C42 C41 C40 123.6(7) . . ?
C41 C42 C43 124.6(8) . . ?
C41 C42 H42 117.7 . . ?
C43 C42 H42 117.7 . . ?
N6 C43 C42 118.4(7) . . ?
N6 C43 C44 122.6(7) . . ?
C42 C43 C44 119.0(8) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N6 126.6(8) . . ?
C46 C45 C50 119.9(8) . . ?
N6 C45 C50 112.8(7) . . ?
C45 C46 C47 120.3(8) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 121.0(8) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C49 C48 C47 118.4(8) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C48 C49 C50 124.2(8) . . ?
C48 C49 H49 117.9 . . ?
C50 C49 H49 117.9 . . ?
O8 C50 C49 124.2(7) . . ?
O8 C50 C45 119.8(6) . . ?
C49 C50 C45 115.9(7) . . ?
O9 C51 C56 120.7(7) . . ?
O9 C51 C52 122.0(7) . . ?
C56 C51 C52 117.3(7) . . ?
C53 C52 C51 122.0(8) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C52 C53 C54 119.2(8) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C55 C54 C53 120.8(8) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 120.2(8) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 120.3(8) . . ?
C51 C56 N7 116.1(6) . . ?
C55 C56 N7 123.4(7) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N7 C58 C59 122.4(7) . . ?
N7 C58 C57 118.0(7) . . ?
C59 C58 C57 119.5(7) . . ?
C60 C59 C58 124.0(8) . . ?
C60 C59 H59 118.0 . . ?
C58 C59 H59 118.0 . . ?
O10 C60 C59 125.9(7) . . ?
O10 C60 C61 112.2(6) . . ?
C59 C60 C61 121.9(7) . . ?
N8 C61 C62 124.4(7) . . ?
N8 C61 C60 115.5(6) . . ?
C62 C61 C60 120.0(7) . . ?
C63 C62 C61 115.7(8) . . ?
C63 C62 H62 122.1 . . ?
C61 C62 H62 122.1 . . ?
C62 C63 C64 119.6(8) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C65 C64 C63 120.8(8) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
N8 C65 C64 118.7(7) . . ?
N8 C65 C66 114.7(6) . . ?
C64 C65 C66 126.6(7) . . ?
O11 C66 C67 122.0(7) . . ?
O11 C66 C65 115.6(6) . . ?
C67 C66 C65 122.3(7) . . ?
C66 C67 C68 123.6(7) . . ?
C66 C67 H67 118.2 . . ?
C68 C67 H67 118.2 . . ?
N9 C68 C67 120.2(7) . . ?
N9 C68 C69 119.6(7) . . ?
C67 C68 C69 120.1(7) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 N9 126.5(8) . . ?
C71 C70 C75 121.2(8) . . ?
N9 C70 C75 112.4(6) . . ?
C70 C71 C72 120.4(9) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C71 C72 C73 118.9(8) . . ?
C71 C72 H72 120.5 . . ?
C73 C72 H72 120.5 . . ?
C74 C73 C72 121.2(9) . . ?
C74 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
C73 C74 C75 120.9(9) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 H74 119.5 . . ?
O12 C75 C74 123.6(7) . . ?
O12 C75 C70 119.0(7) . . ?
C74 C75 C70 117.4(7) . . ?
O13 C76 C81 119.3(6) . . ?
O13 C76 C77 123.8(7) . . ?
C81 C76 C77 116.7(7) . . ?
C78 C77 C76 121.8(7) . . ?
C78 C77 H77 119.1 . . ?
C76 C77 H77 119.1 . . ?
C77 C78 C79 120.6(8) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 H78 119.7 . . ?
C80 C79 C78 121.0(7) . . ?
C80 C79 H79 119.5 . . ?
C78 C79 H79 119.5 . . ?
C79 C80 C81 119.2(8) . . ?
C79 C80 H80 120.4 . . ?
C81 C80 H80 120.4 . . ?
C80 C81 N10 125.2(7) . . ?
C80 C81 C76 120.6(7) . . ?
N10 C81 C76 114.0(6) . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N10 C83 C84 118.7(7) . . ?
N10 C83 C82 120.5(6) . . ?
C84 C83 C82 120.8(7) . . ?
C83 C84 C85 125.5(8) . . ?
C83 C84 H84 117.3 . . ?
C85 C84 H84 117.3 . . ?
O14 C85 C84 124.3(7) . . ?
O14 C85 C86 117.0(6) . . ?
C84 C85 C86 118.7(7) . . ?
N11 C86 C87 120.6(7) . . ?
N11 C86 C85 112.0(6) . . ?
C87 C86 C85 127.3(7) . . ?
C88 C87 C86 120.2(8) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C87 C88 C89 118.5(8) . . ?
C87 C88 H88 120.7 . . ?
C89 C88 H88 120.7 . . ?
C88 C89 C90 119.0(8) . . ?
C88 C89 H89 120.5 . . ?
C90 C89 H89 120.5 . . ?
N11 C90 C89 121.3(6) . . ?
N11 C90 C91 116.5(6) . . ?
C89 C90 C91 122.0(7) . . ?
C92 C91 O15 125.2(7) . . ?
C92 C91 C90 123.6(7) . . ?
O15 C91 C90 111.2(6) . . ?
C91 C92 C93 127.2(8) . . ?
C91 C92 H92 116.4 . . ?
C93 C92 H92 116.4 . . ?
N12 C93 C92 119.0(6) . . ?
N12 C93 C94 124.3(6) . . ?
C92 C93 C94 116.7(6) . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
H94B C94 H94A 109.5 . . ?
H94C C94 H94A 109.5 . . ?
C100 C95 C96 118.4(7) . . ?
C100 C95 N12 116.0(6) . . ?
C96 C95 N12 125.2(7) . . ?
C97 C96 C95 125.2(8) . . ?
C97 C96 H96 118.3 . . ?
C95 C96 H96 116.4 . . ?
C96 C97 C98 116.8(8) . . ?
C96 C97 H97 121.6 . . ?
C98 C97 H97 121.6 . . ?
C99 C98 C97 122.6(7) . . ?
C99 C98 H98 118.7 . . ?
C97 C98 H98 118.7 . . ?
C100 C99 C98 118.1(8) . . ?
C100 C99 H99 121.0 . . ?
C98 C99 H99 121.0 . . ?
O16 C100 C99 121.1(6) . . ?
O16 C100 C95 120.6(6) . . ?
C99 C100 C95 118.3(7) . . ?
O17 C101 C102 124.0(7) . . ?
O17 C101 C106 118.8(8) . . ?
C102 C101 C106 117.0(8) . . ?
C103 C102 C101 119.7(8) . . ?
C103 C102 H102 120.1 . . ?
C101 C102 H102 120.1 . . ?
C102 C103 C104 123.3(9) . . ?
C102 C103 H103 118.3 . . ?
C104 C103 H103 118.3 . . ?
C105 C104 C103 120.4(9) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C104 C105 C106 118.1(8) . . ?
C104 C105 H105 120.9 . . ?
C106 C105 H105 120.9 . . ?
N13 C106 C105 124.2(7) . . ?
N13 C106 C101 114.5(7) . . ?
C105 C106 C101 121.3(8) . . ?
C108 C107 H10A 109.5 . . ?
C108 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C108 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
N13 C108 C109 118.4(7) . . ?
N13 C108 C107 121.2(8) . . ?
C109 C108 C107 120.4(7) . . ?
C110 C109 C108 124.1(8) . . ?
C110 C109 H109 118.0 . . ?
C108 C109 H109 118.0 . . ?
O18 C110 C109 122.4(7) . . ?
O18 C110 C111 117.0(7) . . ?
C109 C110 C111 120.5(7) . . ?
N14 C111 C112 121.4(7) . . ?
N14 C111 C110 113.3(6) . . ?
C112 C111 C110 125.3(7) . . ?
C113 C112 C111 119.6(8) . . ?
C113 C112 H112 120.2 . . ?
C111 C112 H112 120.2 . . ?
C112 C113 C114 118.5(8) . . ?
C112 C113 H113 120.8 . . ?
C114 C113 H113 120.8 . . ?
C113 C114 C115 118.0(8) . . ?
C113 C114 H114 121.0 . . ?
C115 C114 H114 121.0 . . ?
N14 C115 C114 122.7(6) . . ?
N14 C115 C116 112.8(6) . . ?
C114 C115 C116 124.5(7) . . ?
O19 C116 C117 123.6(6) . . ?
O19 C116 C115 117.2(6) . . ?
C117 C116 C115 119.1(6) . . ?
C116 C117 C118 124.4(7) . . ?
C116 C117 H117 117.8 . . ?
C118 C117 H117 117.8 . . ?
N15 C118 C117 121.5(7) . . ?
N15 C118 C119 119.3(7) . . ?
C117 C118 C119 119.2(7) . . ?
C118 C119 H11A 109.5 . . ?
C118 C119 H11B 109.5 . . ?
H11A C119 H11B 109.5 . . ?
C118 C119 H11C 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C121 C120 N15 124.4(7) . . ?
C121 C120 C125 122.4(8) . . ?
N15 C120 C125 113.2(6) . . ?
C120 C121 C122 119.9(8) . . ?
C120 C121 H121 120.1 . . ?
C122 C121 H121 120.1 . . ?
C121 C122 C123 120.5(7) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 H122 119.7 . . ?
C124 C123 C122 119.7(8) . . ?
C124 C123 H123 120.2 . . ?
C122 C123 H123 120.2 . . ?
C123 C124 C125 119.7(8) . . ?
C123 C124 H124 120.1 . . ?
C125 C124 H124 120.1 . . ?
O20 C125 C120 122.4(7) . . ?
O20 C125 C124 119.8(6) . . ?
C120 C125 C124 117.7(7) . . ?
O21 C126 C127 124.6(7) . . ?
O21 C126 C131 119.0(6) . . ?
C127 C126 C131 116.3(7) . . ?
C126 C127 C128 122.0(8) . . ?
C126 C127 H127 119.0 . . ?
C128 C127 H127 119.0 . . ?
C127 C128 C129 122.0(7) . . ?
C127 C128 H128 119.0 . . ?
C129 C128 H128 119.0 . . ?
C130 C129 C128 115.6(8) . . ?
C130 C129 H129 122.2 . . ?
C128 C129 H129 122.2 . . ?
C129 C130 C131 123.2(8) . . ?
C129 C130 H130 118.4 . . ?
C131 C130 H130 118.4 . . ?
C130 C131 N16 123.7(7) . . ?
C130 C131 C126 120.5(7) . . ?
N16 C131 C126 115.7(6) . . ?
C133 C132 H13A 109.5 . . ?
C133 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C133 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
N16 C133 C134 119.8(6) . . ?
N16 C133 C132 122.9(6) . . ?
C134 C133 C132 117.2(7) . . ?
C135 C134 C133 125.3(7) . . ?
C135 C134 H134 117.3 . . ?
C133 C134 H134 117.3 . . ?
O22 C135 C134 123.2(7) . . ?
O22 C135 C136 115.4(6) . . ?
C134 C135 C136 121.3(7) . . ?
N17 C136 C137 123.1(7) . . ?
N17 C136 C135 113.4(6) . . ?
C137 C136 C135 123.5(7) . . ?
C136 C137 C138 117.6(8) . . ?
C136 C137 H137 121.2 . . ?
C138 C137 H137 121.2 . . ?
C139 C138 C137 120.9(8) . . ?
C139 C138 H138 119.5 . . ?
C137 C138 H138 119.5 . . ?
C138 C139 C140 117.5(7) . . ?
C138 C139 H139 121.3 . . ?
C140 C139 H139 121.3 . . ?
N17 C140 C139 122.3(7) . . ?
N17 C140 C141 110.8(6) . . ?
C139 C140 C141 126.9(7) . . ?
O23 C141 C142 122.7(7) . . ?
O23 C141 C140 118.4(6) . . ?
C142 C141 C140 118.8(7) . . ?
C143 C142 C141 123.6(7) . . ?
C143 C142 H142 118.2 . . ?
C141 C142 H142 118.2 . . ?
N18 C143 C142 121.0(7) . . ?
N18 C143 C144 119.6(7) . . ?
C142 C143 C144 119.3(7) . . ?
C143 C144 H14A 109.5 . . ?
C143 C144 H14B 109.5 . . ?
H14A C144 H14B 109.5 . . ?
C143 C144 H14C 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C146 C145 N18 123.8(7) . . ?
C146 C145 C150 120.9(8) . . ?
N18 C145 C150 115.0(6) . . ?
C145 C146 C147 119.8(8) . . ?
C145 C146 H146 120.1 . . ?
C147 C146 H146 120.1 . . ?
C146 C147 C148 120.3(8) . . ?
C146 C147 H147 119.9 . . ?
C148 C147 H147 119.9 . . ?
C149 C148 C147 120.9(8) . . ?
C149 C148 H148 119.5 . . ?
C147 C148 H148 119.5 . . ?
C148 C149 C150 120.4(8) . . ?
C148 C149 H149 119.8 . . ?
C150 C149 H149 119.8 . . ?
O24 C150 C149 123.4(7) . . ?
O24 C150 C145 118.9(7) . . ?
C149 C150 C145 117.5(7) . . ?
O25 C151 C152 125.5(7) . . ?
O25 C151 C156 118.2(7) . . ?
C152 C151 C156 116.2(8) . . ?
C153 C152 C151 122.0(9) . . ?
C153 C152 H152 119.0 . . ?
C151 C152 H152 119.0 . . ?
C152 C153 C154 120.6(9) . . ?
C152 C153 H153 119.7 . . ?
C154 C153 H153 119.7 . . ?
C153 C154 C155 120.9(9) . . ?
C153 C154 H154 119.6 . . ?
C155 C154 H154 119.6 . . ?
C156 C155 C154 119.6(9) . . ?
C156 C155 H155 120.2 . . ?
C154 C155 H155 120.2 . . ?
C155 C156 N19 125.7(7) . . ?
C155 C156 C151 120.7(8) . . ?
N19 C156 C151 113.6(7) . . ?
C158 C157 H15A 109.5 . . ?
C158 C157 H15B 109.5 . . ?
H15A C157 H15B 109.5 . . ?
C158 C157 H15C 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
N19 C158 C159 122.4(7) . . ?
N19 C158 C157 120.6(7) . . ?
C159 C158 C157 117.0(8) . . ?
C158 C159 C160 123.8(8) . . ?
C158 C159 H159 118.1 . . ?
C160 C159 H159 118.1 . . ?
O26 C160 C159 122.1(7) . . ?
O26 C160 C161 113.0(7) . . ?
C159 C160 C161 124.8(7) . . ?
C162 C161 N20 121.9(7) . . ?
C162 C161 C160 124.4(8) . . ?
N20 C161 C160 113.7(6) . . ?
C163 C162 C161 119.1(9) . . ?
C163 C162 H162 120.5 . . ?
C161 C162 H162 120.5 . . ?
C162 C163 C164 120.4(8) . . ?
C162 C163 H163 119.8 . . ?
C164 C163 H163 119.8 . . ?
C163 C164 C165 119.6(8) . . ?
C163 C164 H164 120.2 . . ?
C165 C164 H164 120.2 . . ?
N20 C165 C164 117.1(7) . . ?
N20 C165 C166 113.2(7) . . ?
C164 C165 C166 129.6(8) . . ?
O27 C166 C167 119.4(8) . . ?
O27 C166 C165 118.1(7) . . ?
C167 C166 C165 122.4(8) . . ?
C168 C167 C166 125.8(9) . . ?
C168 C167 H167 117.1 . . ?
C166 C167 H167 117.1 . . ?
N21 C168 C167 119.2(7) . . ?
N21 C168 C169 121.2(7) . . ?
C167 C168 C169 119.6(8) . . ?
C168 C169 H16A 109.5 . . ?
C168 C169 H16B 109.5 . . ?
H16A C169 H16B 109.5 . . ?
C168 C169 H16C 109.5 . . ?
H16A C169 H16C 109.5 . . ?
H16B C169 H16C 109.5 . . ?
C171 C170 N21 123.4(9) . . ?
C171 C170 C175 118.2(9) . . ?
N21 C170 C175 118.3(8) . . ?
C172 C171 C170 121.2(10) . . ?
C172 C171 H171 119.4 . . ?
C170 C171 H171 119.4 . . ?
C171 C172 C173 117.9(10) . . ?
C171 C172 H172 121.1 . . ?
C173 C172 H172 121.1 . . ?
C174 C173 C172 122.9(10) . . ?
C174 C173 H173 118.5 . . ?
C172 C173 H173 118.5 . . ?
C173 C174 C175 120.1(11) . . ?
C173 C174 H174 119.9 . . ?
C175 C174 H174 119.9 . . ?
O28 C175 C174 121.0(10) . . ?
O28 C175 C170 119.2(9) . . ?
C174 C175 C170 119.6(10) . . ?
O29 C176 C177 125.7(7) . . ?
O29 C176 C181 117.9(6) . . ?
C177 C176 C181 116.4(7) . . ?
C178 C177 C176 122.3(8) . . ?
C178 C177 H177 118.8 . . ?
C176 C177 H177 118.8 . . ?
C177 C178 C179 120.8(8) . . ?
C177 C178 H178 119.6 . . ?
C179 C178 H178 119.6 . . ?
C178 C179 C180 119.4(8) . . ?
C178 C179 H179 120.3 . . ?
C180 C179 H179 120.3 . . ?
C181 C180 C179 120.6(8) . . ?
C181 C180 H180 119.7 . . ?
C179 C180 H180 119.7 . . ?
C180 C181 N22 123.4(7) . . ?
C180 C181 C176 120.0(7) . . ?
N22 C181 C176 115.1(7) . . ?
C183 C182 H18A 109.5 . . ?
C183 C182 H18B 109.5 . . ?
H18A C182 H18B 109.5 . . ?
C183 C182 H18C 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
N22 C183 C184 120.9(7) . . ?
N22 C183 C182 121.7(7) . . ?
C184 C183 C182 117.3(7) . . ?
C183 C184 C185 122.2(7) . . ?
C183 C184 H184 118.9 . . ?
C185 C184 H184 118.9 . . ?
O30 C185 C184 123.8(7) . . ?
O30 C185 C186 113.9(7) . . ?
C184 C185 C186 122.1(7) . . ?
C187 C186 N23 121.2(7) . . ?
C187 C186 C185 124.6(8) . . ?
N23 C186 C185 114.1(6) . . ?
C186 C187 C188 119.3(9) . . ?
C186 C187 H187 120.4 . . ?
C188 C187 H187 120.4 . . ?
C187 C188 C189 118.8(8) . . ?
C187 C188 H188 120.6 . . ?
C189 C188 H188 120.6 . . ?
C190 C189 C188 120.3(8) . . ?
C190 C189 H189 119.8 . . ?
C188 C189 H189 119.8 . . ?
N23 C190 C189 120.4(7) . . ?
N23 C190 C191 113.3(6) . . ?
C189 C190 C191 126.3(8) . . ?
O31 C191 C192 120.9(8) . . ?
O31 C191 C190 116.8(7) . . ?
C192 C191 C190 122.2(7) . . ?
C191 C192 C193 126.1(8) . . ?
C191 C192 H192 116.9 . . ?
C193 C192 H192 116.9 . . ?
N24 C193 C192 119.9(7) . . ?
N24 C193 C194 120.8(7) . . ?
C192 C193 C194 119.3(8) . . ?
C193 C194 H19D 109.5 . . ?
C193 C194 H19E 109.5 . . ?
H19D C194 H19E 109.5 . . ?
C193 C194 H19F 109.5 . . ?
H19D C194 H19F 109.5 . . ?
H19E C194 H19F 109.5 . . ?
C200 C195 C196 122.7(11) . . ?
C200 C195 N24 113.3(10) . . ?
C196 C195 N24 124.1(9) . . ?
C195 C196 C197 119.9(11) . . ?
C195 C196 H196 120.1 . . ?
C197 C196 H196 120.1 . . ?
C199 C197 C196 115.1(12) . . ?
C199 C197 H197 122.4 . . ?
C196 C197 H197 122.4 . . ?
C199 C198 C200 112.9(10) . . ?
C199 C198 H198 123.6 . . ?
C200 C198 H198 123.6 . . ?
C198 C199 C197 129.1(13) . . ?
C198 C199 H199 115.5 . . ?
C197 C199 H199 115.5 . . ?
O32 C200 C195 126.3(11) . . ?
O32 C200 C198 113.4(9) . . ?
C195 C200 C198 120.3(12) . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
O39 C202 C203 126.4(7) . . ?
O39 C202 C201 112.6(7) . . ?
C203 C202 C201 120.8(7) . . ?
C204 C203 C202 124.4(7) . . ?
C204 C203 H203 117.8 . . ?
C202 C203 H203 117.8 . . ?
O40 C204 C203 125.5(8) . . ?
O40 C204 C205 115.4(7) . . ?
C203 C204 C205 119.0(7) . . ?
C204 C205 H20D 109.5 . . ?
C204 C205 H20E 109.5 . . ?
H20D C205 H20E 109.5 . . ?
C204 C205 H20F 109.5 . . ?
H20D C205 H20F 109.5 . . ?
H20E C205 H20F 109.5 . . ?
C207 C206 H20G 109.5 . . ?
C207 C206 H20H 109.5 . . ?
H20G C206 H20H 109.5 . . ?
C207 C206 H20I 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
O41 C207 C208 124.9(7) . . ?
O41 C207 C206 115.4(7) . . ?
C208 C207 C206 119.6(7) . . ?
C209 C208 C207 124.9(7) . . ?
C209 C208 H208 117.5 . . ?
C207 C208 H208 117.5 . . ?
O42 C209 C208 125.4(7) . . ?
O42 C209 C210 114.6(8) . . ?
C208 C209 C210 120.0(7) . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
O46 Cl1 O43 116.9(6) . . ?
O46 Cl1 O44 107.9(6) . . ?
O43 Cl1 O44 115.7(5) . . ?
O46 Cl1 O45 110.9(7) . . ?
O43 Cl1 O45 103.9(6) . . ?
O44 Cl1 O45 100.2(6) . . ?
O49 Cl2 O48 110.0(4) . . ?
O49 Cl2 O50 111.7(4) . . ?
O48 Cl2 O50 108.8(4) . . ?
O49 Cl2 O47 112.2(4) . . ?
O48 Cl2 O47 104.5(4) . . ?
O50 Cl2 O47 109.5(4) . . ?
O51 Cl3 O54 109.5(6) . . ?
O51 Cl3 O53 110.0(5) . . ?
O54 Cl3 O53 116.2(6) . . ?
O51 Cl3 O52 110.3(6) . . ?
O54 Cl3 O52 108.6(6) . . ?
O53 Cl3 O52 101.9(5) . . ?
O58 Cl4 O56 113.5(7) . . ?
O58 Cl4 O55 118.8(8) . . ?
O56 Cl4 O55 100.2(9) . . ?
O58 Cl4 O57 100.8(7) . . ?
O56 Cl4 O57 124.8(6) . . ?
O55 Cl4 O57 99.2(8) . . ?
C8 N1 C6 132.7(5) . . ?
C8 N1 H1 113.7 . . ?
C6 N1 H1 113.7 . . ?
C15 N2 C11 120.9(4) . . ?
C15 N2 Gd1 119.8(4) . . ?
C11 N2 Gd1 119.3(3) . . ?
C18 N3 C20 126.7(5) . . ?
C18 N3 H3A 105.7 . . ?
C20 N3 H3A 105.8 . . ?
C33 N4 C31 128.1(5) . . ?
C33 N4 H4A 115.9 . . ?
C31 N4 H4A 115.9 . . ?
C36 N5 C40 120.3(5) . . ?
C36 N5 Gd1 120.9(3) . . ?
C40 N5 Gd1 118.6(3) . . ?
C43 N6 C45 131.3(5) . . ?
C43 N6 H6 114.4 . . ?
C45 N6 H6 114.4 . . ?
C58 N7 C56 133.8(5) . . ?
C58 N7 H7 113.1 . . ?
C56 N7 H7 113.1 . . ?
C61 N8 C65 120.8(5) . . ?
C61 N8 Gd2 120.7(3) . . ?
C65 N8 Gd2 118.5(3) . . ?
C68 N9 C70 132.2(5) . . ?
C68 N9 H9A 113.9 . . ?
C70 N9 H9A 113.9 . . ?
C83 N10 C81 131.7(4) . . ?
C83 N10 H10 114.1 . . ?
C81 N10 H10 114.1 . . ?
C90 N11 C86 120.2(5) . . ?
C90 N11 Gd3 119.8(3) . . ?
C86 N11 Gd3 120.0(3) . . ?
C93 N12 C95 131.9(5) . . ?
C93 N12 H12A 114.0 . . ?
C95 N12 H12A 114.0 . . ?
C108 N13 C106 133.0(5) . . ?
C108 N13 H13D 113.5 . . ?
C106 N13 H13D 113.5 . . ?
C115 N14 C111 119.7(4) . . ?
C115 N14 Gd6 120.5(4) . . ?
C111 N14 Gd6 119.8(3) . . ?
C118 N15 C120 133.0(5) . . ?
C118 N15 H15 113.5 . . ?
C120 N15 H15 113.5 . . ?
C133 N16 C131 128.9(5) . . ?
C133 N16 H16 115.6 . . ?
C131 N16 H16 115.6 . . ?
C136 N17 C140 118.6(5) . . ?
C136 N17 Gd7 120.2(3) . . ?
C140 N17 Gd7 120.8(3) . . ?
C143 N18 C145 133.8(5) . . ?
C143 N18 H18 113.1 . . ?
C145 N18 H18 113.1 . . ?
C158 N19 C156 134.8(5) . . ?
C158 N19 H19 112.6 . . ?
C156 N19 H19 112.6 . . ?
C165 N20 C161 121.8(5) . . ?
C165 N20 Gd8 117.1(4) . . ?
C161 N20 Gd8 120.7(4) . . ?
C168 N21 C170 125.1(5) . . ?
C168 N21 H21D 117.5 . . ?
C170 N21 H21D 117.5 . . ?
C183 N22 C181 131.0(5) . . ?
C183 N22 H22A 114.5 . . ?
C181 N22 H22A 114.5 . . ?
C190 N23 C186 119.8(5) . . ?
C190 N23 Gd8 120.3(4) . . ?
C186 N23 Gd8 119.9(3) . . ?
C193 N24 C195 122.7(5) . . ?
C193 N24 H24A 105.9 . . ?
C195 N24 H24A 106.0 . . ?
C1 O1 Gd2 137.6(3) . . ?
C10 O2 Gd1 128.2(4) . . ?
C16 O3 Gd1 125.8(3) . . ?
C25 O4 H4X 108.6 . . ?
C26 O5 H5D 109.5 . . ?
C35 O6 Gd1 127.0(4) . . ?
C41 O7 Gd1 126.9(4) . . ?
C50 O8 Gd3 136.4(3) . . ?
C51 O9 Gd6 133.7(3) . . ?
C51 O9 Gd5 123.8(3) . . ?
Gd6 O9 Gd5 95.68(16) . . ?
C60 O10 Gd2 126.6(4) . . ?
C66 O11 Gd2 127.1(4) . . ?
C75 O12 Gd1 138.1(3) . . ?
C76 O13 Gd1 132.0(3) . . ?
C85 O14 Gd3 127.1(3) . . ?
C91 O15 Gd3 127.0(3) . . ?
C100 O16 Gd7 131.6(3) . . ?
C100 O16 Gd4 123.5(3) . . ?
Gd7 O16 Gd4 96.94(17) . . ?
C101 O17 Gd8 142.5(3) . . ?
C110 O18 Gd6 126.5(4) . . ?
C116 O19 Gd6 124.9(3) . . ?
C125 O20 Gd2 129.1(3) . . ?
C125 O20 Gd4 125.2(3) . . ?
Gd2 O20 Gd4 96.98(16) . . ?
C126 O21 Gd3 132.6(3) . . ?
C126 O21 Gd5 124.8(3) . . ?
Gd3 O21 Gd5 95.97(16) . . ?
C135 O22 Gd7 126.0(3) . . ?
C141 O23 Gd7 126.7(3) . . ?
C150 O24 Gd8 134.8(3) . . ?
C151 O25 Gd6 136.5(3) . . ?
C160 O26 Gd8 128.0(4) . . ?
C166 O27 Gd8 123.6(4) . . ?
C175 O28 H28X 105.7 . . ?
C176 O29 Gd7 136.6(3) . . ?
C185 O30 Gd8 128.4(4) . . ?
C191 O31 Gd8 125.3(4) . . ?
C200 O32 H32G 111.7 . . ?
Gd2 O33 Gd4 100.96(18) . . ?
Gd2 O33 Gd3 103.96(16) . . ?
Gd4 O33 Gd3 119.7(2) . . ?
Gd2 O33 H33 110.5 . . ?
Gd4 O33 H33 110.5 . . ?
Gd3 O33 H33 110.5 . . ?
Gd2 O34 Gd3 104.02(18) . . ?
Gd2 O34 Gd5 120.0(2) . . ?
Gd3 O34 Gd5 99.38(17) . . ?
Gd2 O34 H34A 110.8 . . ?
Gd3 O34 H34A 110.8 . . ?
Gd5 O34 H34A 110.8 . . ?
Gd4 O35 Gd5 111.95(19) . . ?
Gd4 O35 Gd6 106.31(18) . . ?
Gd5 O35 Gd6 89.94(16) . . ?
Gd4 O35 Gd2 86.42(16) . . ?
Gd5 O35 Gd2 101.30(17) . . ?
Gd6 O35 Gd2 158.64(19) . . ?
Gd4 O35 H35X 124.3 . . ?
Gd5 O35 H35X 117.1 . . ?
Gd6 O35 H35X 98.6 . . ?
Gd2 O35 H35X 60.1 . . ?
Gd4 O36 Gd5 113.9(2) . . ?
Gd4 O36 Gd3 103.92(19) . . ?
Gd5 O36 Gd3 88.08(17) . . ?
Gd4 O36 Gd7 86.64(17) . . ?
Gd5 O36 Gd7 102.57(19) . . ?
Gd3 O36 Gd7 160.7(2) . . ?
Gd4 O36 H36X 123.5 . . ?
Gd5 O36 H36X 116.9 . . ?
Gd3 O36 H36X 100.8 . . ?
Gd7 O36 H36X 60.0 . . ?
Gd6 O37 Gd7 104.45(18) . . ?
Gd6 O37 Gd4 118.04(19) . . ?
Gd7 O37 Gd4 99.97(17) . . ?
Gd6 O37 H37X 105.4 . . ?
Gd7 O37 H37X 114.4 . . ?
Gd4 O37 H37X 114.4 . . ?
Gd5 O38 Gd7 121.8(2) . . ?
Gd5 O38 Gd6 99.04(18) . . ?
Gd7 O38 Gd6 103.44(18) . . ?
Gd5 O38 H38A 110.4 . . ?
Gd7 O38 H38A 110.4 . . ?
Gd6 O38 H38A 110.4 . . ?
C202 O39 Gd5 134.5(5) . . ?
C204 O40 Gd5 134.8(5) . . ?
C207 O41 Gd4 135.2(5) . . ?
C209 O42 Gd4 135.3(5) . . ?
Gd2 O1W Gd3 90.47(14) . . ?
Gd2 O1W H1X 113.6 . . ?
Gd3 O1W H1X 113.6 . . ?
Gd2 O1W H1Y 113.6 . . ?
Gd3 O1W H1Y 113.6 . . ?
H1X O1W H1Y 110.8 . . ?
Gd7 O2W Gd6 90.51(14) . . ?
Gd7 O2W H2X 113.6 . . ?
Gd6 O2W H2X 113.6 . . ?
Gd7 O2W H2Y 113.6 . . ?
Gd6 O2W H2Y 113.6 . . ?
H2X O2W H2Y 110.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -178.3(7) . . . . ?
C6 C1 C2 C3 -0.1(11) . . . . ?
C1 C2 C3 C4 -0.7(13) . . . . ?
C2 C3 C4 C5 -0.1(13) . . . . ?
C3 C4 C5 C6 1.5(13) . . . . ?
C4 C5 C6 N1 -174.9(7) . . . . ?
C4 C5 C6 C1 -2.4(13) . . . . ?
O1 C1 C6 C5 180.0(7) . . . . ?
C2 C1 C6 C5 1.6(12) . . . . ?
O1 C1 C6 N1 -6.8(9) . . . . ?
C2 C1 C6 N1 174.9(6) . . . . ?
N1 C8 C9 C10 -4.7(11) . . . . ?
C7 C8 C9 C10 175.3(7) . . . . ?
C8 C9 C10 O2 3.0(12) . . . . ?
C8 C9 C10 C11 -174.4(7) . . . . ?
O2 C10 C11 N2 -11.0(8) . . . . ?
C9 C10 C11 N2 166.7(6) . . . . ?
O2 C10 C11 C12 169.2(7) . . . . ?
C9 C10 C11 C12 -13.1(11) . . . . ?
N2 C11 C12 C13 0.7(11) . . . . ?
C10 C11 C12 C13 -179.5(7) . . . . ?
C11 C12 C13 C14 0.9(12) . . . . ?
C12 C13 C14 C15 -2.9(12) . . . . ?
C13 C14 C15 N2 3.5(11) . . . . ?
C13 C14 C15 C16 -178.4(7) . . . . ?
N2 C15 C16 O3 -7.3(9) . . . . ?
C14 C15 C16 O3 174.4(6) . . . . ?
N2 C15 C16 C17 172.4(7) . . . . ?
C14 C15 C16 C17 -5.8(12) . . . . ?
O3 C16 C17 C18 8.6(12) . . . . ?
C15 C16 C17 C18 -171.1(7) . . . . ?
C16 C17 C18 N3 -3.0(12) . . . . ?
C16 C17 C18 C19 178.7(8) . . . . ?
C25 C20 C21 C22 -4.7(13) . . . . ?
N3 C20 C21 C22 -179.0(7) . . . . ?
C20 C21 C22 C23 3.4(14) . . . . ?
C21 C22 C23 C24 0.7(14) . . . . ?
C22 C23 C24 C25 -3.6(14) . . . . ?
C23 C24 C25 O4 -179.0(7) . . . . ?
C23 C24 C25 C20 2.3(13) . . . . ?
C21 C20 C25 O4 -176.8(7) . . . . ?
N3 C20 C25 O4 -2.2(10) . . . . ?
C21 C20 C25 C24 1.9(13) . . . . ?
N3 C20 C25 C24 176.6(7) . . . . ?
O5 C26 C27 C28 -177.1(7) . . . . ?
C31 C26 C27 C28 0.7(13) . . . . ?
C26 C27 C28 C29 -0.5(13) . . . . ?
C27 C28 C29 C30 -1.9(14) . . . . ?
C28 C29 C30 C31 4.2(13) . . . . ?
C29 C30 C31 C26 -4.1(13) . . . . ?
C29 C30 C31 N4 171.2(7) . . . . ?
O5 C26 C31 C30 179.6(7) . . . . ?
C27 C26 C31 C30 1.7(13) . . . . ?
O5 C26 C31 N4 4.5(11) . . . . ?
C27 C26 C31 N4 -173.4(7) . . . . ?
N4 C33 C34 C35 -0.9(13) . . . . ?
C32 C33 C34 C35 -177.8(8) . . . . ?
C33 C34 C35 O6 -4.3(13) . . . . ?
C33 C34 C35 C36 -176.4(8) . . . . ?
O6 C35 C36 N5 2.3(9) . . . . ?
C34 C35 C36 N5 174.8(7) . . . . ?
O6 C35 C36 C37 174.7(7) . . . . ?
C34 C35 C36 C37 -12.9(13) . . . . ?
N5 C36 C37 C38 -3.8(12) . . . . ?
C35 C36 C37 C38 -175.4(8) . . . . ?
C36 C37 C38 C39 1.9(12) . . . . ?
C37 C38 C39 C40 1.4(12) . . . . ?
C38 C39 C40 N5 -2.9(12) . . . . ?
C38 C39 C40 C41 178.2(8) . . . . ?
N5 C40 C41 O7 -10.2(9) . . . . ?
C39 C40 C41 O7 168.7(7) . . . . ?
N5 C40 C41 C42 168.0(7) . . . . ?
C39 C40 C41 C42 -13.0(13) . . . . ?
O7 C41 C42 C43 5.4(12) . . . . ?
C40 C41 C42 C43 -172.7(8) . . . . ?
C41 C42 C43 N6 -9.0(12) . . . . ?
C41 C42 C43 C44 169.6(8) . . . . ?
N6 C45 C46 C47 -175.8(8) . . . . ?
C50 C45 C46 C47 -5.8(14) . . . . ?
C45 C46 C47 C48 5.7(14) . . . . ?
C46 C47 C48 C49 -1.3(14) . . . . ?
C47 C48 C49 C50 -3.0(14) . . . . ?
C48 C49 C50 O8 -178.4(7) . . . . ?
C48 C49 C50 C45 2.8(12) . . . . ?
C46 C45 C50 O8 -177.2(7) . . . . ?
N6 C45 C50 O8 -5.9(10) . . . . ?
C46 C45 C50 C49 1.7(12) . . . . ?
N6 C45 C50 C49 173.0(6) . . . . ?
O9 C51 C52 C53 178.1(7) . . . . ?
C56 C51 C52 C53 -2.3(12) . . . . ?
C51 C52 C53 C54 -2.3(13) . . . . ?
C52 C53 C54 C55 3.5(14) . . . . ?
C53 C54 C55 C56 0.0(14) . . . . ?
O9 C51 C56 C55 -174.6(7) . . . . ?
C52 C51 C56 C55 5.8(12) . . . . ?
O9 C51 C56 N7 0.4(10) . . . . ?
C52 C51 C56 N7 -179.2(6) . . . . ?
C54 C55 C56 C51 -4.8(13) . . . . ?
C54 C55 C56 N7 -179.3(7) . . . . ?
N7 C58 C59 C60 -1.8(12) . . . . ?
C57 C58 C59 C60 179.7(7) . . . . ?
C58 C59 C60 O10 0.4(13) . . . . ?
C58 C59 C60 C61 -177.5(7) . . . . ?
O10 C60 C61 N8 -12.2(8) . . . . ?
C59 C60 C61 N8 166.0(7) . . . . ?
O10 C60 C61 C62 171.7(6) . . . . ?
C59 C60 C61 C62 -10.2(11) . . . . ?
N8 C61 C62 C63 4.2(11) . . . . ?
C60 C61 C62 C63 179.9(7) . . . . ?
C61 C62 C63 C64 -2.6(12) . . . . ?
C62 C63 C64 C65 0.2(12) . . . . ?
C63 C64 C65 N8 1.3(11) . . . . ?
C63 C64 C65 C66 -177.4(7) . . . . ?
N8 C65 C66 O11 -3.8(9) . . . . ?
C64 C65 C66 O11 174.9(7) . . . . ?
N8 C65 C66 C67 173.7(6) . . . . ?
C64 C65 C66 C67 -7.6(12) . . . . ?
O11 C66 C67 C68 0.9(11) . . . . ?
C65 C66 C67 C68 -176.4(7) . . . . ?
C66 C67 C68 N9 -6.1(11) . . . . ?
C66 C67 C68 C69 175.8(7) . . . . ?
N9 C70 C71 C72 -179.7(7) . . . . ?
C75 C70 C71 C72 -0.8(14) . . . . ?
C70 C71 C72 C73 -0.2(14) . . . . ?
C71 C72 C73 C74 1.0(14) . . . . ?
C72 C73 C74 C75 -0.8(14) . . . . ?
C73 C74 C75 O12 178.3(7) . . . . ?
C73 C74 C75 C70 -0.2(12) . . . . ?
C71 C70 C75 O12 -177.6(7) . . . . ?
N9 C70 C75 O12 1.4(10) . . . . ?
C71 C70 C75 C74 1.0(13) . . . . ?
N9 C70 C75 C74 -180.0(6) . . . . ?
O13 C76 C77 C78 -177.8(7) . . . . ?
C81 C76 C77 C78 -3.3(12) . . . . ?
C76 C77 C78 C79 2.3(13) . . . . ?
C77 C78 C79 C80 0.2(14) . . . . ?
C78 C79 C80 C81 -1.5(14) . . . . ?
C79 C80 C81 N10 -175.8(7) . . . . ?
C79 C80 C81 C76 0.3(13) . . . . ?
O13 C76 C81 C80 176.8(7) . . . . ?
C77 C76 C81 C80 2.0(12) . . . . ?
O13 C76 C81 N10 -6.7(10) . . . . ?
C77 C76 C81 N10 178.6(6) . . . . ?
N10 C83 C84 C85 -1.4(12) . . . . ?
C82 C83 C84 C85 178.0(8) . . . . ?
C83 C84 C85 O14 -3.8(13) . . . . ?
C83 C84 C85 C86 174.5(8) . . . . ?
O14 C85 C86 N11 -2.3(9) . . . . ?
C84 C85 C86 N11 179.3(6) . . . . ?
O14 C85 C86 C87 175.0(8) . . . . ?
C84 C85 C86 C87 -3.4(13) . . . . ?
N11 C86 C87 C88 2.3(13) . . . . ?
C85 C86 C87 C88 -174.8(9) . . . . ?
C86 C87 C88 C89 -4.0(15) . . . . ?
C87 C88 C89 C90 2.9(14) . . . . ?
C88 C89 C90 N11 -0.1(13) . . . . ?
C88 C89 C90 C91 174.9(8) . . . . ?
N11 C90 C91 C92 166.7(7) . . . . ?
C89 C90 C91 C92 -8.5(13) . . . . ?
N11 C90 C91 O15 -14.6(9) . . . . ?
C89 C90 C91 O15 170.2(7) . . . . ?
O15 C91 C92 C93 1.6(14) . . . . ?
C90 C91 C92 C93 -179.9(8) . . . . ?
C91 C92 C93 N12 -1.2(13) . . . . ?
C91 C92 C93 C94 179.2(8) . . . . ?
C100 C95 C96 C97 -10.4(13) . . . . ?
N12 C95 C96 C97 176.7(8) . . . . ?
C95 C96 C97 C98 6.7(14) . . . . ?
C96 C97 C98 C99 -0.9(13) . . . . ?
C97 C98 C99 C100 -0.9(12) . . . . ?
C98 C99 C100 O16 177.5(6) . . . . ?
C98 C99 C100 C95 -2.7(11) . . . . ?
C96 C95 C100 O16 -172.4(6) . . . . ?
N12 C95 C100 O16 1.2(10) . . . . ?
C96 C95 C100 C99 7.7(11) . . . . ?
N12 C95 C100 C99 -178.7(6) . . . . ?
O17 C101 C102 C103 177.9(8) . . . . ?
C106 C101 C102 C103 2.3(13) . . . . ?
C101 C102 C103 C104 -2.4(15) . . . . ?
C102 C103 C104 C105 2.5(16) . . . . ?
C103 C104 C105 C106 -2.5(15) . . . . ?
C104 C105 C106 N13 179.8(8) . . . . ?
C104 C105 C106 C101 2.5(14) . . . . ?
O17 C101 C106 N13 4.2(11) . . . . ?
C102 C101 C106 N13 -179.9(7) . . . . ?
O17 C101 C106 C105 -178.3(7) . . . . ?
C102 C101 C106 C105 -2.4(13) . . . . ?
N13 C108 C109 C110 -4.6(12) . . . . ?
C107 C108 C109 C110 175.5(7) . . . . ?
C108 C109 C110 O18 0.8(12) . . . . ?
C108 C109 C110 C111 -177.0(7) . . . . ?
O18 C110 C111 N14 -3.5(9) . . . . ?
C109 C110 C111 N14 174.4(6) . . . . ?
O18 C110 C111 C112 175.3(7) . . . . ?
C109 C110 C111 C112 -6.8(12) . . . . ?
N14 C111 C112 C113 3.5(12) . . . . ?
C110 C111 C112 C113 -175.3(8) . . . . ?
C111 C112 C113 C114 -3.2(13) . . . . ?
C112 C113 C114 C115 0.6(13) . . . . ?
C113 C114 C115 N14 2.0(12) . . . . ?
C113 C114 C115 C116 -179.8(7) . . . . ?
N14 C115 C116 O19 -11.6(8) . . . . ?
C114 C115 C116 O19 170.1(7) . . . . ?
N14 C115 C116 C117 165.4(6) . . . . ?
C114 C115 C116 C117 -12.9(11) . . . . ?
O19 C116 C117 C118 -0.3(12) . . . . ?
C115 C116 C117 C118 -177.0(7) . . . . ?
C116 C117 C118 N15 -1.9(12) . . . . ?
C116 C117 C118 C119 179.9(7) . . . . ?
N15 C120 C121 C122 179.4(6) . . . . ?
C125 C120 C121 C122 -4.0(12) . . . . ?
C120 C121 C122 C123 1.9(12) . . . . ?
C121 C122 C123 C124 1.1(12) . . . . ?
C122 C123 C124 C125 -2.1(11) . . . . ?
C121 C120 C125 O20 -173.7(6) . . . . ?
N15 C120 C125 O20 3.3(9) . . . . ?
C121 C120 C125 C124 2.9(11) . . . . ?
N15 C120 C125 C124 179.9(6) . . . . ?
C123 C124 C125 O20 176.9(6) . . . . ?
C123 C124 C125 C120 0.2(11) . . . . ?
O21 C126 C127 C128 174.2(7) . . . . ?
C131 C126 C127 C128 -3.9(12) . . . . ?
C126 C127 C128 C129 2.8(14) . . . . ?
C127 C128 C129 C130 -2.8(14) . . . . ?
C128 C129 C130 C131 4.4(13) . . . . ?
C129 C130 C131 N16 177.7(7) . . . . ?
C129 C130 C131 C126 -5.9(13) . . . . ?
O21 C126 C131 C130 -172.8(7) . . . . ?
C127 C126 C131 C130 5.3(12) . . . . ?
O21 C126 C131 N16 3.8(10) . . . . ?
C127 C126 C131 N16 -178.0(6) . . . . ?
N16 C133 C134 C135 0.3(13) . . . . ?
C132 C133 C134 C135 179.3(8) . . . . ?
C133 C134 C135 O22 0.0(13) . . . . ?
C133 C134 C135 C136 -177.7(8) . . . . ?
O22 C135 C136 N17 -12.6(9) . . . . ?
C134 C135 C136 N17 165.3(7) . . . . ?
O22 C135 C136 C137 167.6(7) . . . . ?
C134 C135 C136 C137 -14.5(12) . . . . ?
N17 C136 C137 C138 1.5(12) . . . . ?
C135 C136 C137 C138 -178.7(8) . . . . ?
C136 C137 C138 C139 -0.8(13) . . . . ?
C137 C138 C139 C140 -0.5(13) . . . . ?
C138 C139 C140 N17 1.4(12) . . . . ?
C138 C139 C140 C141 -178.1(8) . . . . ?
N17 C140 C141 O23 2.9(9) . . . . ?
C139 C140 C141 O23 -177.5(7) . . . . ?
N17 C140 C141 C142 -179.2(6) . . . . ?
C139 C140 C141 C142 0.3(12) . . . . ?
O23 C141 C142 C143 -0.7(12) . . . . ?
C140 C141 C142 C143 -178.4(7) . . . . ?
C141 C142 C143 N18 -3.9(12) . . . . ?
C141 C142 C143 C144 178.3(7) . . . . ?
N18 C145 C146 C147 -173.9(7) . . . . ?
C150 C145 C146 C147 0.5(13) . . . . ?
C145 C146 C147 C148 -2.6(13) . . . . ?
C146 C147 C148 C149 0.7(13) . . . . ?
C147 C148 C149 C150 3.5(13) . . . . ?
C148 C149 C150 O24 179.9(7) . . . . ?
C148 C149 C150 C145 -5.4(12) . . . . ?
C146 C145 C150 O24 178.4(7) . . . . ?
N18 C145 C150 O24 -6.7(10) . . . . ?
C146 C145 C150 C149 3.4(12) . . . . ?
N18 C145 C150 C149 178.3(6) . . . . ?
O25 C151 C152 C153 -179.6(7) . . . . ?
C156 C151 C152 C153 3.2(11) . . . . ?
C151 C152 C153 C154 -2.7(12) . . . . ?
C152 C153 C154 C155 1.5(13) . . . . ?
C153 C154 C155 C156 -1.0(13) . . . . ?
C154 C155 C156 N19 -175.7(7) . . . . ?
C154 C155 C156 C151 1.7(12) . . . . ?
O25 C151 C156 C155 179.9(7) . . . . ?
C152 C151 C156 C155 -2.7(11) . . . . ?
O25 C151 C156 N19 -2.4(9) . . . . ?
C152 C151 C156 N19 175.0(6) . . . . ?
N19 C158 C159 C160 -5.9(13) . . . . ?
C157 C158 C159 C160 175.5(8) . . . . ?
C158 C159 C160 O26 1.5(13) . . . . ?
C158 C159 C160 C161 -175.4(8) . . . . ?
O26 C160 C161 C162 165.4(7) . . . . ?
C159 C160 C161 C162 -17.5(14) . . . . ?
O26 C160 C161 N20 -14.0(9) . . . . ?
C159 C160 C161 N20 163.2(7) . . . . ?
N20 C161 C162 C163 -0.8(13) . . . . ?
C160 C161 C162 C163 179.9(8) . . . . ?
C161 C162 C163 C164 2.1(14) . . . . ?
C162 C163 C164 C165 -3.2(14) . . . . ?
C163 C164 C165 N20 2.9(12) . . . . ?
C163 C164 C165 C166 179.4(8) . . . . ?
N20 C165 C166 O27 -9.4(10) . . . . ?
C164 C165 C166 O27 174.0(7) . . . . ?
N20 C165 C166 C167 168.8(7) . . . . ?
C164 C165 C166 C167 -7.8(14) . . . . ?
O27 C166 C167 C168 11.6(13) . . . . ?
C165 C166 C167 C168 -166.6(8) . . . . ?
C166 C167 C168 N21 -8.3(14) . . . . ?
C166 C167 C168 C169 173.5(8) . . . . ?
N21 C170 C171 C172 -175.7(7) . . . . ?
C175 C170 C171 C172 0.4(14) . . . . ?
C170 C171 C172 C173 1.8(14) . . . . ?
C171 C172 C173 C174 -2.8(15) . . . . ?
C172 C173 C174 C175 1.5(16) . . . . ?
C173 C174 C175 O28 175.1(8) . . . . ?
C173 C174 C175 C170 0.9(15) . . . . ?
C171 C170 C175 O28 -176.2(8) . . . . ?
N21 C170 C175 O28 0.1(12) . . . . ?
C171 C170 C175 C174 -1.9(14) . . . . ?
N21 C170 C175 C174 174.5(8) . . . . ?
O29 C176 C177 C178 -179.3(7) . . . . ?
C181 C176 C177 C178 0.6(12) . . . . ?
C176 C177 C178 C179 -1.9(14) . . . . ?
C177 C178 C179 C180 -1.6(14) . . . . ?
C178 C179 C180 C181 6.4(14) . . . . ?
C179 C180 C181 N22 -173.2(7) . . . . ?
C179 C180 C181 C176 -7.6(13) . . . . ?
O29 C176 C181 C180 -175.9(7) . . . . ?
C177 C176 C181 C180 4.1(12) . . . . ?
O29 C176 C181 N22 -9.2(10) . . . . ?
C177 C176 C181 N22 170.8(6) . . . . ?
N22 C183 C184 C185 -5.9(12) . . . . ?
C182 C183 C184 C185 176.3(7) . . . . ?
C183 C184 C185 O30 8.4(12) . . . . ?
C183 C184 C185 C186 -176.8(7) . . . . ?
O30 C185 C186 C187 175.3(7) . . . . ?
C184 C185 C186 C187 0.1(13) . . . . ?
O30 C185 C186 N23 -5.6(9) . . . . ?
C184 C185 C186 N23 179.1(7) . . . . ?
N23 C186 C187 C188 1.4(13) . . . . ?
C185 C186 C187 C188 -179.6(8) . . . . ?
C186 C187 C188 C189 -2.4(13) . . . . ?
C187 C188 C189 C190 3.5(13) . . . . ?
C188 C189 C190 N23 -3.7(12) . . . . ?
C188 C189 C190 C191 176.9(8) . . . . ?
N23 C190 C191 O31 -7.9(10) . . . . ?
C189 C190 C191 O31 171.5(7) . . . . ?
N23 C190 C191 C192 169.1(7) . . . . ?
C189 C190 C191 C192 -11.4(13) . . . . ?
O31 C191 C192 C193 8.1(13) . . . . ?
C190 C191 C192 C193 -168.9(8) . . . . ?
C191 C192 C193 N24 -4.4(13) . . . . ?
C191 C192 C193 C194 177.2(8) . . . . ?
C200 C195 C196 C197 0.0(16) . . . . ?
N24 C195 C196 C197 -178.7(8) . . . . ?
C195 C196 C197 C199 -1.4(15) . . . . ?
C200 C198 C199 C197 -3.8(17) . . . . ?
C196 C197 C199 C198 3.5(18) . . . . ?
C196 C195 C200 O32 -179.6(8) . . . . ?
N24 C195 C200 O32 -0.8(13) . . . . ?
C196 C195 C200 C198 -0.3(15) . . . . ?
N24 C195 C200 C198 178.5(7) . . . . ?
C199 C198 C200 O32 -178.7(8) . . . . ?
C199 C198 C200 C195 1.9(14) . . . . ?
O39 C202 C203 C204 -2.0(14) . . . . ?
C201 C202 C203 C204 173.4(8) . . . . ?
C202 C203 C204 O40 -1.5(14) . . . . ?
C202 C203 C204 C205 -177.6(8) . . . . ?
O41 C207 C208 C209 0.6(13) . . . . ?
C206 C207 C208 C209 -177.4(8) . . . . ?
C207 C208 C209 O42 -5.8(13) . . . . ?
C207 C208 C209 C210 172.3(8) . . . . ?
C9 C8 N1 C6 174.8(6) . . . . ?
C7 C8 N1 C6 -5.1(10) . . . . ?
C5 C6 N1 C8 -29.1(11) . . . . ?
C1 C6 N1 C8 157.8(6) . . . . ?
C14 C15 N2 C11 -2.0(9) . . . . ?
C16 C15 N2 C11 179.8(5) . . . . ?
C14 C15 N2 Gd1 178.1(5) . . . . ?
C16 C15 N2 Gd1 -0.1(7) . . . . ?
C12 C11 N2 C15 -0.2(9) . . . . ?
C10 C11 N2 C15 179.9(5) . . . . ?
C12 C11 N2 Gd1 179.7(5) . . . . ?
C10 C11 N2 Gd1 -0.1(7) . . . . ?
C17 C18 N3 C20 173.8(6) . . . . ?
C19 C18 N3 C20 -7.8(10) . . . . ?
C21 C20 N3 C18 -49.7(10) . . . . ?
C25 C20 N3 C18 135.7(7) . . . . ?
C34 C33 N4 C31 176.6(7) . . . . ?
C32 C33 N4 C31 -6.4(11) . . . . ?
C30 C31 N4 C33 116.0(8) . . . . ?
C26 C31 N4 C33 -68.7(10) . . . . ?
C37 C36 N5 C40 2.3(10) . . . . ?
C35 C36 N5 C40 175.0(6) . . . . ?
C37 C36 N5 Gd1 178.4(6) . . . . ?
C35 C36 N5 Gd1 -8.9(7) . . . . ?
C39 C40 N5 C36 1.1(9) . . . . ?
C41 C40 N5 C36 -179.9(6) . . . . ?
C39 C40 N5 Gd1 -175.1(5) . . . . ?
C41 C40 N5 Gd1 3.9(8) . . . . ?
C42 C43 N6 C45 172.1(7) . . . . ?
C44 C43 N6 C45 -6.3(11) . . . . ?
C46 C45 N6 C43 -30.3(12) . . . . ?
C50 C45 N6 C43 159.1(7) . . . . ?
C59 C58 N7 C56 -178.1(6) . . . . ?
C57 C58 N7 C56 0.4(10) . . . . ?
C51 C56 N7 C58 152.1(7) . . . . ?
C55 C56 N7 C58 -33.2(11) . . . . ?
C62 C61 N8 C65 -2.9(9) . . . . ?
C60 C61 N8 C65 -178.8(5) . . . . ?
C62 C61 N8 Gd2 178.9(6) . . . . ?
C60 C61 N8 Gd2 3.0(7) . . . . ?
C64 C65 N8 C61 0.1(9) . . . . ?
C66 C65 N8 C61 178.9(5) . . . . ?
C64 C65 N8 Gd2 178.3(5) . . . . ?
C66 C65 N8 Gd2 -2.9(7) . . . . ?
C67 C68 N9 C70 -176.4(6) . . . . ?
C69 C68 N9 C70 1.8(10) . . . . ?
C71 C70 N9 C68 -41.1(11) . . . . ?
C75 C70 N9 C68 140.0(7) . . . . ?
C84 C83 N10 C81 -178.2(6) . . . . ?
C82 C83 N10 C81 2.3(10) . . . . ?
C80 C81 N10 C83 -34.2(11) . . . . ?
C76 C81 N10 C83 149.4(6) . . . . ?
C89 C90 N11 C86 -1.7(10) . . . . ?
C91 C90 N11 C86 -176.9(6) . . . . ?
C89 C90 N11 Gd3 -179.5(6) . . . . ?
C91 C90 N11 Gd3 5.2(8) . . . . ?
C87 C86 N11 C90 0.6(10) . . . . ?
C85 C86 N11 C90 178.1(6) . . . . ?
C87 C86 N11 Gd3 178.4(6) . . . . ?
C85 C86 N11 Gd3 -4.1(7) . . . . ?
C92 C93 N12 C95 -178.0(6) . . . . ?
C94 C93 N12 C95 1.5(11) . . . . ?
C100 C95 N12 C93 150.0(6) . . . . ?
C96 C95 N12 C93 -36.9(10) . . . . ?
C109 C108 N13 C106 -173.9(6) . . . . ?
C107 C108 N13 C106 6.0(11) . . . . ?
C105 C106 N13 C108 -46.8(11) . . . . ?
C101 C106 N13 C108 130.6(7) . . . . ?
C114 C115 N14 C111 -1.9(9) . . . . ?
C116 C115 N14 C111 179.8(5) . . . . ?
C114 C115 N14 Gd6 179.5(6) . . . . ?
C116 C115 N14 Gd6 1.2(7) . . . . ?
C112 C111 N14 C115 -0.9(9) . . . . ?
C110 C111 N14 C115 178.0(6) . . . . ?
C112 C111 N14 Gd6 177.7(5) . . . . ?
C110 C111 N14 Gd6 -3.4(7) . . . . ?
C117 C118 N15 C120 -179.8(6) . . . . ?
C119 C118 N15 C120 -1.5(10) . . . . ?
C121 C120 N15 C118 -28.1(10) . . . . ?
C125 C120 N15 C118 155.0(6) . . . . ?
C134 C133 N16 C131 -178.3(6) . . . . ?
C132 C133 N16 C131 2.7(11) . . . . ?
C130 C131 N16 C133 -39.2(10) . . . . ?
C126 C131 N16 C133 144.2(7) . . . . ?
C137 C136 N17 C140 -0.7(10) . . . . ?
C135 C136 N17 C140 179.5(6) . . . . ?
C137 C136 N17 Gd7 -173.4(6) . . . . ?
C135 C136 N17 Gd7 6.9(7) . . . . ?
C139 C140 N17 C136 -0.8(9) . . . . ?
C141 C140 N17 C136 178.8(6) . . . . ?
C139 C140 N17 Gd7 171.8(6) . . . . ?
C141 C140 N17 Gd7 -8.7(7) . . . . ?
C142 C143 N18 C145 177.9(6) . . . . ?
C144 C143 N18 C145 -4.3(11) . . . . ?
C146 C145 N18 C143 -34.7(11) . . . . ?
C150 C145 N18 C143 150.5(7) . . . . ?
C159 C158 N19 C156 174.4(7) . . . . ?
C157 C158 N19 C156 -7.0(11) . . . . ?
C155 C156 N19 C158 -27.9(11) . . . . ?
C151 C156 N19 C158 154.5(6) . . . . ?
C164 C165 N20 C161 -1.6(9) . . . . ?
C166 C165 N20 C161 -178.7(6) . . . . ?
C164 C165 N20 Gd8 172.0(5) . . . . ?
C166 C165 N20 Gd8 -5.1(7) . . . . ?
C162 C161 N20 C165 0.6(10) . . . . ?
C160 C161 N20 C165 180.0(6) . . . . ?
C162 C161 N20 Gd8 -172.8(6) . . . . ?
C160 C161 N20 Gd8 6.6(8) . . . . ?
C167 C168 N21 C170 173.5(7) . . . . ?
C169 C168 N21 C170 -8.4(11) . . . . ?
C171 C170 N21 C168 -65.0(10) . . . . ?
C175 C170 N21 C168 118.9(8) . . . . ?
C184 C183 N22 C181 173.0(7) . . . . ?
C182 C183 N22 C181 -9.4(11) . . . . ?
C180 C181 N22 C183 -39.7(11) . . . . ?
C176 C181 N22 C183 154.1(6) . . . . ?
C189 C190 N23 C186 2.7(9) . . . . ?
C191 C190 N23 C186 -177.8(6) . . . . ?
C189 C190 N23 Gd8 -177.1(6) . . . . ?
C191 C190 N23 Gd8 2.4(7) . . . . ?
C187 C186 N23 C190 -1.6(10) . . . . ?
C185 C186 N23 C190 179.3(6) . . . . ?
C187 C186 N23 Gd8 178.2(6) . . . . ?
C185 C186 N23 Gd8 -0.8(7) . . . . ?
C192 C193 N24 C195 171.5(7) . . . . ?
C194 C193 N24 C195 -10.0(10) . . . . ?
C200 C195 N24 C193 131.8(8) . . . . ?
C196 C195 N24 C193 -49.4(11) . . . . ?
C2 C1 O1 Gd2 69.3(10) . . . . ?
C6 C1 O1 Gd2 -108.9(6) . . . . ?
C9 C10 O2 Gd1 -157.9(6) . . . . ?
C11 C10 O2 Gd1 19.6(7) . . . . ?
C17 C16 O3 Gd1 -167.1(5) . . . . ?
C15 C16 O3 Gd1 12.6(8) . . . . ?
C34 C35 O6 Gd1 -166.4(5) . . . . ?
C36 C35 O6 Gd1 6.2(9) . . . . ?
C42 C41 O7 Gd1 -165.2(5) . . . . ?
C40 C41 O7 Gd1 13.1(8) . . . . ?
C49 C50 O8 Gd3 75.2(9) . . . . ?
C45 C50 O8 Gd3 -106.0(7) . . . . ?
C56 C51 O9 Gd6 -107.2(7) . . . . ?
C52 C51 O9 Gd6 72.4(9) . . . . ?
C56 C51 O9 Gd5 109.3(7) . . . . ?
C52 C51 O9 Gd5 -71.1(8) . . . . ?
C59 C60 O10 Gd2 -160.4(6) . . . . ?
C61 C60 O10 Gd2 17.6(7) . . . . ?
C67 C66 O11 Gd2 -167.4(5) . . . . ?
C65 C66 O11 Gd2 10.0(8) . . . . ?
C74 C75 O12 Gd1 59.5(10) . . . . ?
C70 C75 O12 Gd1 -122.0(6) . . . . ?
C81 C76 O13 Gd1 -115.4(6) . . . . ?
C77 C76 O13 Gd1 59.0(9) . . . . ?
C84 C85 O14 Gd3 -173.0(5) . . . . ?
C86 C85 O14 Gd3 8.6(9) . . . . ?
C92 C91 O15 Gd3 -162.0(6) . . . . ?
C90 C91 O15 Gd3 19.3(7) . . . . ?
C99 C100 O16 Gd7 66.5(8) . . . . ?
C95 C100 O16 Gd7 -113.4(6) . . . . ?
C99 C100 O16 Gd4 -74.8(7) . . . . ?
C95 C100 O16 Gd4 105.3(6) . . . . ?
C102 C101 O17 Gd8 55.3(11) . . . . ?
C106 C101 O17 Gd8 -129.1(6) . . . . ?
C109 C110 O18 Gd6 -167.8(5) . . . . ?
C111 C110 O18 Gd6 10.1(8) . . . . ?
C117 C116 O19 Gd6 -158.9(5) . . . . ?
C115 C116 O19 Gd6 17.9(7) . . . . ?
C120 C125 O20 Gd2 -110.3(6) . . . . ?
C124 C125 O20 Gd2 73.1(7) . . . . ?
C120 C125 O20 Gd4 109.8(6) . . . . ?
C124 C125 O20 Gd4 -66.8(7) . . . . ?
C127 C126 O21 Gd3 69.1(9) . . . . ?
C131 C126 O21 Gd3 -112.9(6) . . . . ?
C127 C126 O21 Gd5 -75.2(9) . . . . ?
C131 C126 O21 Gd5 102.8(6) . . . . ?
C134 C135 O22 Gd7 -164.3(6) . . . . ?
C136 C135 O22 Gd7 13.6(8) . . . . ?
C142 C141 O23 Gd7 -172.8(5) . . . . ?
C140 C141 O23 Gd7 4.9(8) . . . . ?
C149 C150 O24 Gd8 59.7(9) . . . . ?
C145 C150 O24 Gd8 -114.9(6) . . . . ?
C152 C151 O25 Gd6 73.5(9) . . . . ?
C156 C151 O25 Gd6 -109.4(6) . . . . ?
C159 C160 O26 Gd8 -160.2(6) . . . . ?
C161 C160 O26 Gd8 17.0(9) . . . . ?
C167 C166 O27 Gd8 -156.6(5) . . . . ?
C165 C166 O27 Gd8 21.7(8) . . . . ?
C177 C176 O29 Gd7 77.3(9) . . . . ?
C181 C176 O29 Gd7 -102.6(7) . . . . ?
C184 C185 O30 Gd8 -174.0(5) . . . . ?
C186 C185 O30 Gd8 10.9(8) . . . . ?
C192 C191 O31 Gd8 -166.4(6) . . . . ?
C190 C191 O31 Gd8 10.7(9) . . . . ?
C203 C202 O39 Gd5 3.5(13) . . . . ?
C201 C202 O39 Gd5 -172.2(5) . . . . ?
C203 C204 O40 Gd5 3.4(14) . . . . ?
C205 C204 O40 Gd5 179.6(5) . . . . ?
C208 C207 O41 Gd4 1.4(12) . . . . ?
C206 C207 O41 Gd4 179.5(5) . . . . ?
C208 C209 O42 Gd4 9.3(12) . . . . ?
C210 C209 O42 Gd4 -168.9(5) . . . . ?

_refine_diff_density_max         1.473
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.145




####################################################################### 
# 
# 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_d160707b_sq
_database_code_depnum_ccdc_archive 'CCDC 1822125'
_audit_update_record             
;
2018-09-22 deposited with the CCDC.
2018-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C210 H196 Cl4 N24 O60 Tb8'
_chemical_formula_weight         5429.06

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.6643(15)
_cell_length_b                   20.4817(15)
_cell_length_c                   34.2977(18)
_cell_angle_alpha                83.690(2)
_cell_angle_beta                 75.612(3)
_cell_angle_gamma                67.783(2)
_cell_volume                     11755.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    157(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.30

_exptl_crystal_description       block
_exptl_crystal_colour            'black red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             5384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.499
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      157(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116829
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.074
_diffrn_reflns_theta_max         25.309
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             42082
_reflns_number_gt                27749
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+1.2200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         42082
_refine_ls_number_parameters     2739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_restrained_S_all      0.843
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.18141(2) 0.79700(2) 0.07867(2) 0.02988(6) Uani 1 1 d . . . . .
Tb2 Tb 0.25653(2) 0.62253(2) 0.21072(2) 0.02965(6) Uani 1 1 d . . . . .
Tb3 Tb 0.14859(2) 0.55132(2) 0.15893(2) 0.02983(6) Uani 1 1 d . . . . .
Tb4 Tb 0.12577(2) 0.54827(2) 0.28188(2) 0.02868(6) Uani 1 1 d . . . . .
Tb5 Tb 0.29446(2) 0.41208(2) 0.20515(2) 0.02898(6) Uani 1 1 d . . . . .
Tb6 Tb 0.31493(2) 0.38211(2) 0.30878(2) 0.03072(6) Uani 1 1 d . . . . .
Tb7 Tb 0.12765(2) 0.36891(2) 0.29632(2) 0.02929(6) Uani 1 1 d . . . . .
Tb8 Tb 0.25638(2) 0.17129(2) 0.41590(2) 0.03300(6) Uani 1 1 d . . . . .
C1 C 0.4248(3) 0.6204(3) 0.14828(15) 0.0392(13) Uani 1 1 d . . . . .
C2 C 0.4821(3) 0.5530(3) 0.14379(15) 0.0385(13) Uani 1 1 d . . . . .
H2 H 0.466270 0.513394 0.146720 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5613(3) 0.5427(3) 0.13520(17) 0.0553(16) Uani 1 1 d . . . . .
H3 H 0.598913 0.495730 0.132457 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5888(3) 0.5975(3) 0.13034(19) 0.0612(18) Uani 1 1 d . . . . .
H4 H 0.644130 0.588414 0.124345 0.073 Uiso 1 1 calc R U . . .
C5 C 0.5332(3) 0.6673(3) 0.13444(18) 0.0554(16) Uani 1 1 d . . . . .
H5 H 0.550324 0.706169 0.130890 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4523(3) 0.6781(2) 0.14384(15) 0.0363(13) Uani 1 1 d . . . . .
C7 C 0.4500(3) 0.8192(3) 0.16881(18) 0.0569(16) Uani 1 1 d . . . . .
H7A H 0.470359 0.780189 0.187222 0.085 Uiso 1 1 calc R U . . .
H7B H 0.428622 0.863939 0.183010 0.085 Uiso 1 1 calc R U . . .
H7C H 0.493282 0.819793 0.145863 0.085 Uiso 1 1 calc R U . . .
C8 C 0.3847(3) 0.8095(3) 0.15382(15) 0.0383(13) Uani 1 1 d . . . . .
C9 C 0.3179(3) 0.8693(3) 0.14978(15) 0.0400(13) Uani 1 1 d . . . . .
H9 H 0.313567 0.913935 0.157679 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2579(3) 0.8642(2) 0.13437(13) 0.0327(12) Uani 1 1 d . . . . .
C11 C 0.1895(3) 0.9292(2) 0.12696(14) 0.0330(12) Uani 1 1 d . . . . .
C12 C 0.1717(3) 0.9977(3) 0.14147(14) 0.0399(13) Uani 1 1 d . . . . .
H12K H 0.203280 1.005147 0.157111 0.048 Uiso 1 1 calc R U . . .
C13 C 0.1066(3) 1.0533(3) 0.13205(16) 0.0473(15) Uani 1 1 d . . . . .
H13 H 0.093484 1.099477 0.141088 0.057 Uiso 1 1 calc R U . . .
C14 C 0.0604(3) 1.0406(3) 0.10905(16) 0.0455(14) Uani 1 1 d . . . . .
H14 H 0.014523 1.077284 0.103226 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0841(3) 0.9726(2) 0.09514(14) 0.0326(12) Uani 1 1 d . . . . .
C16 C 0.0410(3) 0.9527(2) 0.06985(15) 0.0360(13) Uani 1 1 d . . . . .
C17 C -0.0282(3) 0.9967(3) 0.06006(16) 0.0476(15) Uani 1 1 d . . . . .
H17 H -0.045890 1.044821 0.066997 0.057 Uiso 1 1 calc R U . . .
C18 C -0.0758(3) 0.9787(3) 0.04099(15) 0.0399(13) Uani 1 1 d . . . . .
C19 C -0.1521(3) 1.0333(3) 0.03320(17) 0.0547(16) Uani 1 1 d . . . . .
H19A H -0.159618 1.024442 0.007268 0.082 Uiso 1 1 calc R U . . .
H19B H -0.149653 1.080414 0.032556 0.082 Uiso 1 1 calc R U . . .
H19C H -0.196742 1.030699 0.054696 0.082 Uiso 1 1 calc R U . . .
C20 C -0.0970(3) 0.8854(3) 0.01157(16) 0.0448(14) Uani 1 1 d . . . . .
C21 C -0.1723(4) 0.8923(3) 0.02902(19) 0.0554(16) Uani 1 1 d . . . . .
H21K H -0.198480 0.917907 0.053215 0.067 Uiso 1 1 calc R U . . .
C22 C -0.2128(4) 0.8612(4) 0.0112(2) 0.0692(19) Uani 1 1 d . . . . .
H22K H -0.266710 0.867501 0.022873 0.083 Uiso 1 1 calc R U . . .
C23 C -0.1735(4) 0.8216(3) -0.02333(18) 0.0587(17) Uani 1 1 d . . . . .
H23 H -0.200013 0.800891 -0.035538 0.070 Uiso 1 1 calc R U . . .
C24 C -0.0958(4) 0.8130(3) -0.03944(18) 0.0608(17) Uani 1 1 d . . . . .
H24 H -0.068349 0.784706 -0.062571 0.073 Uiso 1 1 calc R U . . .
C25 C -0.0564(3) 0.8436(3) -0.02353(17) 0.0468(14) Uani 1 1 d . . . . .
C26 C 0.4512(4) 0.9263(3) 0.06874(18) 0.0587(17) Uani 1 1 d . . . . .
C27 C 0.4725(5) 0.9616(4) 0.0951(2) 0.074(2) Uani 1 1 d . . . . .
H27 H 0.521921 0.941649 0.102918 0.088 Uiso 1 1 calc R U . . .
C28 C 0.4175(5) 1.0258(4) 0.1086(2) 0.078(2) Uani 1 1 d . . . . .
H28 H 0.428832 1.050113 0.126913 0.093 Uiso 1 1 calc R U . . .
C29 C 0.3460(5) 1.0570(3) 0.0966(2) 0.071(2) Uani 1 1 d . . . . .
H29 H 0.309017 1.101415 0.106909 0.085 Uiso 1 1 calc R U . . .
C30 C 0.3290(4) 1.0216(3) 0.06887(17) 0.0643(19) Uani 1 1 d . . . . .
H30 H 0.281731 1.043287 0.059199 0.077 Uiso 1 1 calc R U . . .
C31 C 0.3801(4) 0.9574(3) 0.05635(16) 0.0484(15) Uani 1 1 d . . . . .
C32 C 0.4504(4) 0.9251(4) -0.02834(19) 0.078(2) Uani 1 1 d . . . . .
H32A H 0.443813 0.969979 -0.017684 0.117 Uiso 1 1 calc R U . . .
H32B H 0.447012 0.931661 -0.056651 0.117 Uiso 1 1 calc R U . . .
H32C H 0.502331 0.889884 -0.026191 0.117 Uiso 1 1 calc R U . . .
C33 C 0.3873(3) 0.9006(3) -0.00502(16) 0.0528(16) Uani 1 1 d . . . . .
C34 C 0.3568(3) 0.8592(3) -0.02286(15) 0.0408(14) Uani 1 1 d . . . . .
H34 H 0.378903 0.847472 -0.050417 0.049 Uiso 1 1 calc R U . . .
C35 C 0.2983(3) 0.8359(3) -0.00260(14) 0.0398(13) Uani 1 1 d . . . . .
C36 C 0.2705(3) 0.7900(2) -0.02231(14) 0.0347(12) Uani 1 1 d . . . . .
C37 C 0.2923(3) 0.7744(2) -0.06195(15) 0.0365(13) Uani 1 1 d . . . . .
H37 H 0.329141 0.791633 -0.079894 0.044 Uiso 1 1 calc R U . . .
C38 C 0.2601(3) 0.7331(3) -0.07610(16) 0.0454(14) Uani 1 1 d . . . . .
H38 H 0.275941 0.719769 -0.103509 0.055 Uiso 1 1 calc R U . . .
C39 C 0.2040(3) 0.7119(3) -0.04877(15) 0.0413(13) Uani 1 1 d . . . . .
H39 H 0.180892 0.683407 -0.057280 0.050 Uiso 1 1 calc R U . . .
C40 C 0.1818(3) 0.7326(3) -0.00899(14) 0.0369(13) Uani 1 1 d . . . . .
C41 C 0.1215(3) 0.7139(2) 0.02289(14) 0.0377(13) Uani 1 1 d . . . . .
C42 C 0.0693(3) 0.6877(3) 0.01422(15) 0.0393(13) Uani 1 1 d . . . . .
H42 H 0.076389 0.676064 -0.012893 0.047 Uiso 1 1 calc R U . . .
C43 C 0.0053(3) 0.6770(3) 0.04335(16) 0.0445(14) Uani 1 1 d . . . . .
C44 C -0.0539(4) 0.6589(3) 0.03034(18) 0.0679(19) Uani 1 1 d . . . . .
H44A H -0.076108 0.631316 0.051633 0.102 Uiso 1 1 calc R U . . .
H44B H -0.028622 0.631043 0.005814 0.102 Uiso 1 1 calc R U . . .
H44C H -0.096552 0.702254 0.024866 0.102 Uiso 1 1 calc R U . . .
C45 C -0.0586(3) 0.6858(3) 0.11677(17) 0.0485(15) Uani 1 1 d . . . . .
C46 C -0.1389(3) 0.7082(3) 0.11798(18) 0.0547(16) Uani 1 1 d . . . . .
H46 H -0.158005 0.721232 0.093967 0.066 Uiso 1 1 calc R U . . .
C47 C -0.1910(4) 0.7113(3) 0.1552(2) 0.068(2) Uani 1 1 d . . . . .
H47 H -0.245937 0.723958 0.156269 0.082 Uiso 1 1 calc R U . . .
C48 C -0.1654(3) 0.6965(3) 0.1906(2) 0.0573(17) Uani 1 1 d . . . . .
H48 H -0.201962 0.699108 0.215688 0.069 Uiso 1 1 calc R U . . .
C49 C -0.0870(3) 0.6782(3) 0.18890(16) 0.0455(15) Uani 1 1 d . . . . .
H49 H -0.070025 0.669366 0.213528 0.055 Uiso 1 1 calc R U . . .
C50 C -0.0296(3) 0.6716(2) 0.15299(15) 0.0327(12) Uani 1 1 d . . . . .
C51 C 0.4755(3) 0.3373(3) 0.22719(14) 0.0391(13) Uani 1 1 d . . . . .
C52 C 0.4995(3) 0.2647(3) 0.21979(16) 0.0508(15) Uani 1 1 d . . . . .
H52 H 0.461543 0.242507 0.227060 0.061 Uiso 1 1 calc R U . . .
C53 C 0.5762(3) 0.2263(3) 0.20238(17) 0.0558(17) Uani 1 1 d . . . . .
H53 H 0.592130 0.177093 0.198583 0.067 Uiso 1 1 calc R U . . .
C54 C 0.6313(3) 0.2594(3) 0.19015(18) 0.0576(17) Uani 1 1 d . . . . .
H54 H 0.683728 0.233570 0.175930 0.069 Uiso 1 1 calc R U . . .
C55 C 0.6107(3) 0.3281(3) 0.19842(17) 0.0532(16) Uani 1 1 d . . . . .
H55 H 0.649200 0.349725 0.190827 0.064 Uiso 1 1 calc R U . . .
C56 C 0.5331(3) 0.3674(3) 0.21802(16) 0.0422(14) Uani 1 1 d . . . . .
C57 C 0.6271(3) 0.4463(3) 0.23917(18) 0.0610(17) Uani 1 1 d . . . . .
H57A H 0.640630 0.395332 0.243575 0.092 Uiso 1 1 calc R U . . .
H57B H 0.635160 0.466258 0.261683 0.092 Uiso 1 1 calc R U . . .
H57C H 0.661223 0.455089 0.214049 0.092 Uiso 1 1 calc R U . . .
C58 C 0.5416(3) 0.4802(3) 0.23639(16) 0.0472(15) Uani 1 1 d . . . . .
C59 C 0.5005(3) 0.5509(3) 0.24482(15) 0.0441(14) Uani 1 1 d . . . . .
H59 H 0.528075 0.576340 0.252316 0.053 Uiso 1 1 calc R U . . .
C60 C 0.4227(3) 0.5868(3) 0.24314(15) 0.0409(13) Uani 1 1 d . . . . .
C61 C 0.3834(3) 0.6654(3) 0.25027(14) 0.0351(12) Uani 1 1 d . . . . .
C62 C 0.4196(3) 0.7026(3) 0.26615(17) 0.0506(16) Uani 1 1 d . . . . .
H62 H 0.470023 0.679440 0.272574 0.061 Uiso 1 1 calc R U . . .
C63 C 0.3786(4) 0.7739(3) 0.27195(18) 0.0540(16) Uani 1 1 d . . . . .
H63 H 0.399919 0.801098 0.283036 0.065 Uiso 1 1 calc R U . . .
C64 C 0.3063(3) 0.8053(3) 0.26144(16) 0.0474(15) Uani 1 1 d . . . . .
H64 H 0.277096 0.854166 0.265874 0.057 Uiso 1 1 calc R U . . .
C65 C 0.2755(3) 0.7658(3) 0.24434(14) 0.0359(13) Uani 1 1 d . . . . .
C66 C 0.2017(3) 0.7921(3) 0.22966(14) 0.0383(13) Uani 1 1 d . . . . .
C67 C 0.1477(3) 0.8619(3) 0.23580(14) 0.0370(13) Uani 1 1 d . . . . .
H67 H 0.161122 0.893081 0.248603 0.044 Uiso 1 1 calc R U . . .
C68 C 0.0748(3) 0.8880(3) 0.22405(15) 0.0445(14) Uani 1 1 d . . . . .
C69 C 0.0184(3) 0.9627(3) 0.23329(18) 0.0591(17) Uani 1 1 d . . . . .
H69A H -0.006316 0.983000 0.210491 0.089 Uiso 1 1 calc R U . . .
H69B H 0.047759 0.990842 0.237968 0.089 Uiso 1 1 calc R U . . .
H69C H -0.022838 0.962838 0.257433 0.089 Uiso 1 1 calc R U . . .
C70 C -0.0101(3) 0.8628(3) 0.18644(16) 0.0449(14) Uani 1 1 d . . . . .
C71 C -0.0880(3) 0.9002(3) 0.20411(19) 0.0642(18) Uani 1 1 d . . . . .
H71 H -0.101166 0.919981 0.229904 0.077 Uiso 1 1 calc R U . . .
C72 C -0.1472(4) 0.9090(3) 0.1842(2) 0.0683(19) Uani 1 1 d . . . . .
H72 H -0.201229 0.934182 0.196508 0.082 Uiso 1 1 calc R U . . .
C73 C -0.1273(4) 0.8806(3) 0.14571(19) 0.0563(16) Uani 1 1 d . . . . .
H73 H -0.167751 0.887970 0.131729 0.068 Uiso 1 1 calc R U . . .
C74 C -0.0496(3) 0.8424(3) 0.12821(17) 0.0470(14) Uani 1 1 d . . . . .
H74 H -0.036845 0.822257 0.102549 0.056 Uiso 1 1 calc R U . . .
C75 C 0.0110(3) 0.8329(2) 0.14801(15) 0.0361(13) Uani 1 1 d . . . . .
C76 C 0.3556(3) 0.6693(2) 0.05136(15) 0.0362(13) Uani 1 1 d . . . . .
C77 C 0.4110(3) 0.7008(3) 0.04786(15) 0.0390(13) Uani 1 1 d . . . . .
H77 H 0.397802 0.740613 0.063756 0.047 Uiso 1 1 calc R U . . .
C78 C 0.4831(3) 0.6765(3) 0.02260(16) 0.0482(15) Uani 1 1 d . . . . .
H78 H 0.521019 0.697411 0.021729 0.058 Uiso 1 1 calc R U . . .
C79 C 0.5011(3) 0.6204(3) -0.00216(18) 0.0572(17) Uani 1 1 d . . . . .
H79 H 0.550913 0.604831 -0.020885 0.069 Uiso 1 1 calc R U . . .
C80 C 0.4500(3) 0.5878(3) -0.00031(16) 0.0506(15) Uani 1 1 d . . . . .
H80 H 0.464758 0.548294 -0.016722 0.061 Uiso 1 1 calc R U . . .
C81 C 0.3755(3) 0.6120(3) 0.02570(15) 0.0387(13) Uani 1 1 d . . . . .
C82 C 0.3402(3) 0.5409(3) -0.03657(15) 0.0469(14) Uani 1 1 d . . . . .
H82A H 0.354631 0.582130 -0.046098 0.070 Uiso 1 1 calc R U . . .
H82B H 0.305839 0.536225 -0.052692 0.070 Uiso 1 1 calc R U . . .
H82C H 0.388460 0.498396 -0.039270 0.070 Uiso 1 1 calc R U . . .
C83 C 0.2974(3) 0.5498(2) 0.00628(14) 0.0352(12) Uani 1 1 d . . . . .
C84 C 0.2359(3) 0.5265(3) 0.02018(15) 0.0389(13) Uani 1 1 d . . . . .
H84 H 0.220956 0.506273 0.001353 0.047 Uiso 1 1 calc R U . . .
C85 C 0.1930(3) 0.5304(3) 0.06070(15) 0.0379(13) Uani 1 1 d . . . . .
C86 C 0.1234(3) 0.5067(3) 0.07149(15) 0.0390(13) Uani 1 1 d . . . . .
C87 C 0.0910(3) 0.4855(3) 0.04480(15) 0.0527(17) Uani 1 1 d . . . . .
H87 H 0.115205 0.482400 0.016871 0.063 Uiso 1 1 calc R U . . .
C88 C 0.0239(4) 0.4692(4) 0.05906(17) 0.068(2) Uani 1 1 d . . . . .
H88 H 0.001631 0.454289 0.041286 0.081 Uiso 1 1 calc R U . . .
C89 C -0.0104(3) 0.4751(3) 0.09998(17) 0.0519(15) Uani 1 1 d . . . . .
H89 H -0.056597 0.463960 0.110689 0.062 Uiso 1 1 calc R U . . .
C90 C 0.0235(3) 0.4974(3) 0.12500(14) 0.0358(13) Uani 1 1 d . . . . .
C91 C -0.0113(3) 0.5074(2) 0.16870(14) 0.0337(12) Uani 1 1 d . . . . .
C92 C -0.0833(3) 0.5064(3) 0.18678(15) 0.0426(14) Uani 1 1 d . . . . .
H92 H -0.111766 0.497251 0.169961 0.051 Uiso 1 1 calc R U . . .
C93 C -0.1206(3) 0.5169(3) 0.22644(15) 0.0378(13) Uani 1 1 d . . . . .
C94 C -0.2029(3) 0.5145(3) 0.24087(18) 0.0578(17) Uani 1 1 d . . . . .
H94B H -0.216864 0.497540 0.219231 0.087 Uiso 1 1 calc R U . . .
H94C H -0.241248 0.561864 0.248503 0.087 Uiso 1 1 calc R U . . .
H94A H -0.203951 0.482416 0.264246 0.087 Uiso 1 1 calc R U . . .
C95 C -0.10561(18) 0.54161(17) 0.29482(7) 0.0391(13) Uani 1 1 d G . . . .
C96 C -0.18421(16) 0.57615(17) 0.31436(9) 0.0454(14) Uani 1 1 d G . . . .
H96 H -0.224455 0.597223 0.300852 0.054 Uiso 1 1 d R U . . .
C97 C -0.20387(14) 0.58547(18) 0.35573(10) 0.0553(17) Uani 1 1 d G . . . .
H97 H -0.257581 0.609072 0.369082 0.066 Uiso 1 1 calc R U . . .
C98 C -0.1449(2) 0.56026(19) 0.37756(7) 0.0467(15) Uani 1 1 d G . . . .
H98 H -0.158368 0.566632 0.405836 0.056 Uiso 1 1 calc R U . . .
C99 C -0.06634(17) 0.52573(17) 0.35803(9) 0.0436(14) Uani 1 1 d G . . . .
H99 H -0.026060 0.508497 0.372948 0.052 Uiso 1 1 calc R U . . .
C100 C -0.04668(14) 0.51640(16) 0.31666(9) 0.0295(12) Uani 1 1 d G . . . .
C101 C 0.3201(2) 0.10001(17) 0.32190(9) 0.0456(14) Uani 1 1 d G . . . .
C102 C 0.27468(18) 0.06057(19) 0.32002(10) 0.0526(15) Uani 1 1 d G . . . .
H102 H 0.226581 0.066861 0.339512 0.063 Uiso 1 1 calc R U . . .
C103 C 0.2996(2) 0.01192(19) 0.28964(12) 0.0580(17) Uani 1 1 d G . . . .
H103 H 0.268578 -0.015037 0.288356 0.070 Uiso 1 1 calc R U . . .
C104 C 0.3700(2) 0.00271(19) 0.26112(10) 0.077(2) Uani 1 1 d G . . . .
H104 H 0.387054 -0.030540 0.240356 0.093 Uiso 1 1 calc R U . . .
C105 C 0.41543(19) 0.0421(2) 0.26300(10) 0.0642(18) Uani 1 1 d G . . . .
H105 H 0.463534 0.035853 0.243511 0.077 Uiso 1 1 calc R U . . .
C106 C 0.3905(2) 0.09080(18) 0.29339(11) 0.0441(14) Uani 1 1 d G . . . .
C107 C 0.5680(3) 0.0457(3) 0.28867(19) 0.0599(17) Uani 1 1 d . . . . .
H10A H 0.545045 0.010633 0.301350 0.090 Uiso 1 1 calc R U . . .
H10B H 0.613818 0.040269 0.299534 0.090 Uiso 1 1 calc R U . . .
H10C H 0.585038 0.038819 0.259512 0.090 Uiso 1 1 calc R U . . .
C108 C 0.5080(3) 0.1170(3) 0.29710(16) 0.0485(15) Uani 1 1 d . . . . .
C109 C 0.5299(3) 0.1713(3) 0.30661(15) 0.0420(14) Uani 1 1 d . . . . .
H109 H 0.583135 0.159085 0.308936 0.050 Uiso 1 1 calc R U . . .
C110 C 0.4784(3) 0.2423(3) 0.31289(15) 0.0373(13) Uani 1 1 d . . . . .
C111 C 0.5064(3) 0.2964(3) 0.32027(15) 0.0376(13) Uani 1 1 d . . . . .
C112 C 0.5812(3) 0.2848(3) 0.32683(17) 0.0578(17) Uani 1 1 d . . . . .
H112 H 0.620317 0.238561 0.324901 0.069 Uiso 1 1 calc R U . . .
C113 C 0.5986(3) 0.3399(3) 0.3360(2) 0.0628(18) Uani 1 1 d . . . . .
H113 H 0.648762 0.332331 0.341323 0.075 Uiso 1 1 calc R U . . .
C114 C 0.5405(3) 0.4072(3) 0.33738(17) 0.0553(17) Uani 1 1 d . . . . .
H114 H 0.549974 0.446858 0.343697 0.066 Uiso 1 1 calc R U . . .
C115 C 0.4685(3) 0.4150(3) 0.32924(15) 0.0368(13) Uani 1 1 d . . . . .
C116 C 0.4009(3) 0.4841(3) 0.33007(13) 0.0328(12) Uani 1 1 d . . . . .
C117 C 0.4028(3) 0.5435(3) 0.34637(15) 0.0399(13) Uani 1 1 d . . . . .
H117 H 0.449095 0.538029 0.355267 0.048 Uiso 1 1 calc R U . . .
C118 C 0.3424(3) 0.6094(3) 0.35046(15) 0.0445(14) Uani 1 1 d . . . . .
C119 C 0.3534(4) 0.6666(3) 0.36763(18) 0.0589(17) Uani 1 1 d . . . . .
H11A H 0.333548 0.710377 0.352275 0.088 Uiso 1 1 calc R U . . .
H11B H 0.409962 0.654527 0.366317 0.088 Uiso 1 1 calc R U . . .
H11C H 0.323904 0.673077 0.395765 0.088 Uiso 1 1 calc R U . . .
C120 C 0.2084(3) 0.6826(2) 0.33718(14) 0.0367(13) Uani 1 1 d . . . . .
C121 C 0.1785(3) 0.7344(3) 0.36500(15) 0.0449(14) Uani 1 1 d . . . . .
H121 H 0.203829 0.730872 0.386415 0.054 Uiso 1 1 calc R U . . .
C122 C 0.1118(3) 0.7916(3) 0.36179(15) 0.0447(14) Uani 1 1 d . . . . .
H122 H 0.091829 0.828136 0.380857 0.054 Uiso 1 1 calc R U . . .
C123 C 0.0727(3) 0.7974(3) 0.33140(16) 0.0429(14) Uani 1 1 d . . . . .
H123 H 0.027449 0.838313 0.329217 0.051 Uiso 1 1 calc R U . . .
C124 C 0.0997(3) 0.7436(3) 0.30427(15) 0.0423(14) Uani 1 1 d . . . . .
H124 H 0.071915 0.746180 0.284063 0.051 Uiso 1 1 calc R U . . .
C125 C 0.1698(3) 0.6840(3) 0.30688(14) 0.0390(13) Uani 1 1 d . . . . .
C126 C 0.2424(3) 0.3816(2) 0.12182(14) 0.0327(12) Uani 1 1 d . . . . .
C127 C 0.3009(3) 0.3818(3) 0.08876(14) 0.0377(13) Uani 1 1 d . . . . .
H127 H 0.325125 0.415700 0.086652 0.045 Uiso 1 1 calc R U . . .
C128 C 0.3253(3) 0.3346(3) 0.05868(17) 0.0550(16) Uani 1 1 d . . . . .
H128 H 0.364573 0.337853 0.035697 0.066 Uiso 1 1 calc R U . . .
C129 C 0.2942(3) 0.2808(3) 0.06046(17) 0.0561(17) Uani 1 1 d . . . . .
H129 H 0.312265 0.247043 0.039853 0.067 Uiso 1 1 calc R U . . .
C130 C 0.2362(3) 0.2808(3) 0.09396(16) 0.0472(15) Uani 1 1 d . . . . .
H130 H 0.216011 0.243874 0.097198 0.057 Uiso 1 1 calc R U . . .
C131 C 0.2059(3) 0.3303(2) 0.12281(14) 0.0326(12) Uani 1 1 d . . . . .
C132 C 0.0624(3) 0.2957(3) 0.12440(15) 0.0575(17) Uani 1 1 d . . . . .
H13A H 0.076839 0.322960 0.100508 0.086 Uiso 1 1 calc R U . . .
H13B H 0.005536 0.304235 0.129725 0.086 Uiso 1 1 calc R U . . .
H13C H 0.092983 0.245313 0.119745 0.086 Uiso 1 1 calc R U . . .
C133 C 0.0805(3) 0.3178(3) 0.15989(15) 0.0384(13) Uani 1 1 d . . . . .
C134 C 0.0260(3) 0.3242(3) 0.19647(14) 0.0385(13) Uani 1 1 d . . . . .
H134 H -0.019619 0.313407 0.197189 0.046 Uiso 1 1 calc R U . . .
C135 C 0.0329(3) 0.3449(3) 0.23176(15) 0.0351(12) Uani 1 1 d . . . . .
C136 C -0.0290(3) 0.3475(3) 0.27084(16) 0.0399(13) Uani 1 1 d . . . . .
C137 C -0.1018(3) 0.3451(3) 0.27203(17) 0.0522(16) Uani 1 1 d . . . . .
H137 H -0.117196 0.340757 0.248311 0.063 Uiso 1 1 calc R U . . .
C138 C -0.1521(3) 0.3493(3) 0.30997(17) 0.0614(19) Uani 1 1 d . . . . .
H138 H -0.203445 0.348258 0.312204 0.074 Uiso 1 1 calc R U . . .
C139 C -0.1295(3) 0.3548(3) 0.34429(17) 0.0553(17) Uani 1 1 d . . . . .
H139 H -0.163823 0.357021 0.370122 0.066 Uiso 1 1 calc R U . . .
C140 C -0.0545(3) 0.3571(2) 0.33966(15) 0.0350(12) Uani 1 1 d . . . . .
C141 C -0.0175(3) 0.3599(2) 0.37296(15) 0.0350(12) Uani 1 1 d . . . . .
C142 C -0.0603(3) 0.3637(2) 0.41272(14) 0.0342(12) Uani 1 1 d . . . . .
H142 H -0.112240 0.362669 0.417741 0.041 Uiso 1 1 calc R U . . .
C143 C -0.0313(3) 0.3689(3) 0.44584(15) 0.0384(13) Uani 1 1 d . . . . .
C144 C -0.0839(3) 0.3757(3) 0.48741(15) 0.0513(15) Uani 1 1 d . . . . .
H14A H -0.051834 0.350050 0.506804 0.077 Uiso 1 1 calc R U . . .
H14B H -0.124494 0.355892 0.488050 0.077 Uiso 1 1 calc R U . . .
H14C H -0.109749 0.425627 0.494481 0.077 Uiso 1 1 calc R U . . .
C145 C 0.0861(3) 0.3698(3) 0.46666(14) 0.0347(12) Uani 1 1 d . . . . .
C146 C 0.0558(3) 0.4140(3) 0.49970(15) 0.0450(14) Uani 1 1 d . . . . .
H146 H 0.000468 0.440843 0.506610 0.054 Uiso 1 1 calc R U . . .
C147 C 0.1040(3) 0.4198(3) 0.52240(16) 0.0486(15) Uani 1 1 d . . . . .
H147 H 0.082660 0.450895 0.544472 0.058 Uiso 1 1 calc R U . . .
C148 C 0.1849(3) 0.3790(3) 0.51249(16) 0.0483(15) Uani 1 1 d . . . . .
H148 H 0.218835 0.382246 0.528148 0.058 Uiso 1 1 calc R U . . .
C149 C 0.2160(3) 0.3344(3) 0.48044(15) 0.0446(14) Uani 1 1 d . . . . .
H149 H 0.271242 0.306932 0.474597 0.053 Uiso 1 1 calc R U . . .
C150 C 0.1682(3) 0.3282(3) 0.45575(14) 0.0351(12) Uani 1 1 d . . . . .
C151 C 0.2918(3) 0.4291(3) 0.40169(14) 0.0397(13) Uani 1 1 d . . . . .
C152 C 0.2449(3) 0.5007(3) 0.40987(15) 0.0398(13) Uani 1 1 d . . . . .
H152 H 0.203575 0.523906 0.395978 0.048 Uiso 1 1 calc R U . . .
C153 C 0.2560(4) 0.5374(3) 0.43646(17) 0.0505(15) Uani 1 1 d . . . . .
H153 H 0.223977 0.585995 0.439982 0.061 Uiso 1 1 calc R U . . .
C154 C 0.3121(4) 0.5068(3) 0.45847(17) 0.0601(18) Uani 1 1 d . . . . .
H154 H 0.317720 0.534132 0.477381 0.072 Uiso 1 1 calc R U . . .
C155 C 0.3615(4) 0.4360(3) 0.45374(16) 0.0531(16) Uani 1 1 d . . . . .
H155 H 0.400474 0.414676 0.469199 0.064 Uiso 1 1 calc R U . . .
C156 C 0.3517(3) 0.3967(3) 0.42528(16) 0.0424(14) Uani 1 1 d . . . . .
C157 C 0.5196(3) 0.3049(3) 0.43497(17) 0.0624(18) Uani 1 1 d . . . . .
H15A H 0.515126 0.350931 0.421961 0.094 Uiso 1 1 calc R U . . .
H15B H 0.573985 0.271261 0.426124 0.094 Uiso 1 1 calc R U . . .
H15C H 0.507020 0.309628 0.464258 0.094 Uiso 1 1 calc R U . . .
C158 C 0.4628(3) 0.2789(3) 0.42361(16) 0.0451(14) Uani 1 1 d . . . . .
C159 C 0.4849(3) 0.2082(3) 0.41775(16) 0.0484(15) Uani 1 1 d . . . . .
H159 H 0.537993 0.178617 0.418431 0.058 Uiso 1 1 calc R U . . .
C160 C 0.4348(3) 0.1767(3) 0.41084(17) 0.0531(16) Uani 1 1 d . . . . .
C161 C 0.4585(3) 0.0987(3) 0.40781(16) 0.0446(14) Uani 1 1 d . . . . .
C162 C 0.5349(3) 0.0512(3) 0.40046(17) 0.0527(16) Uani 1 1 d . . . . .
H162 H 0.578268 0.066424 0.397182 0.063 Uiso 1 1 calc R U . . .
C163 C 0.5478(4) -0.0186(3) 0.3979(2) 0.0693(19) Uani 1 1 d . . . . .
H163 H 0.600480 -0.052378 0.393518 0.083 Uiso 1 1 calc R U . . .
C164 C 0.4841(4) -0.0408(3) 0.40174(18) 0.0590(17) Uani 1 1 d . . . . .
H164 H 0.492987 -0.089089 0.398949 0.071 Uiso 1 1 calc R U . . .
C165 C 0.4060(3) 0.0102(3) 0.40986(15) 0.0455(14) Uani 1 1 d . . . . .
C166 C 0.3300(4) -0.0005(3) 0.41279(16) 0.0492(15) Uani 1 1 d . . . . .
C167 C 0.3280(4) -0.0642(3) 0.40452(18) 0.0618(18) Uani 1 1 d . . . . .
H167 H 0.376433 -0.103757 0.400993 0.074 Uiso 1 1 calc R U . . .
C168 C 0.2605(4) -0.0751(3) 0.40092(18) 0.0544(16) Uani 1 1 d . . . . .
C169 C 0.2704(4) -0.1465(3) 0.3861(2) 0.083(2) Uani 1 1 d . . . . .
H16A H 0.220514 -0.154795 0.395727 0.124 Uiso 1 1 calc R U . . .
H16B H 0.312754 -0.183975 0.396433 0.124 Uiso 1 1 calc R U . . .
H16C H 0.284366 -0.146412 0.356584 0.124 Uiso 1 1 calc R U . . .
C170 C 0.1192(4) -0.0246(3) 0.4024(2) 0.0593(17) Uani 1 1 d . . . . .
C171 C 0.1095(5) -0.0272(3) 0.3631(2) 0.075(2) Uani 1 1 d . . . . .
H171 H 0.152571 -0.031815 0.340570 0.090 Uiso 1 1 calc R U . . .
C172 C 0.0375(5) -0.0229(3) 0.3577(3) 0.080(2) Uani 1 1 d . . . . .
H172 H 0.030172 -0.025821 0.331631 0.096 Uiso 1 1 calc R U . . .
C173 C -0.0252(4) -0.0140(4) 0.3918(3) 0.096(3) Uani 1 1 d . . . . .
H173 H -0.075612 -0.010034 0.388243 0.115 Uiso 1 1 calc R U . . .
C174 C -0.0163(5) -0.0109(4) 0.4300(3) 0.093(3) Uani 1 1 d . . . . .
H174 H -0.060255 -0.004707 0.452213 0.112 Uiso 1 1 calc R U . . .
C175 C 0.0556(4) -0.0168(3) 0.4362(2) 0.075(2) Uani 1 1 d . . . . .
C176 C 0.1590(3) 0.2055(2) 0.26977(15) 0.0327(12) Uani 1 1 d . . . . .
C177 C 0.1927(3) 0.1919(3) 0.22875(15) 0.0449(14) Uani 1 1 d . . . . .
H177 H 0.226125 0.215964 0.214340 0.054 Uiso 1 1 calc R U . . .
C178 C 0.1790(3) 0.1456(3) 0.20901(17) 0.0522(16) Uani 1 1 d . . . . .
H178 H 0.203151 0.138022 0.181218 0.063 Uiso 1 1 calc R U . . .
C179 C 0.1307(4) 0.1091(3) 0.22829(17) 0.0565(16) Uani 1 1 d . . . . .
H179 H 0.119703 0.077790 0.214213 0.068 Uiso 1 1 calc R U . . .
C180 C 0.0981(3) 0.1208(3) 0.27033(18) 0.0517(16) Uani 1 1 d . . . . .
H180 H 0.068785 0.093357 0.285072 0.062 Uiso 1 1 calc R U . . .
C181 C 0.1077(3) 0.1693(3) 0.28959(14) 0.0375(13) Uani 1 1 d . . . . .
C182 C -0.0466(3) 0.1691(3) 0.34430(17) 0.0528(16) Uani 1 1 d . . . . .
H18A H -0.046485 0.188887 0.316940 0.079 Uiso 1 1 calc R U . . .
H18B H -0.096923 0.195528 0.362454 0.079 Uiso 1 1 calc R U . . .
H18C H -0.040723 0.119499 0.344439 0.079 Uiso 1 1 calc R U . . .
C183 C 0.0204(3) 0.1745(3) 0.35807(15) 0.0371(13) Uani 1 1 d . . . . .
C184 C 0.0136(3) 0.1771(3) 0.39909(14) 0.0395(13) Uani 1 1 d . . . . .
H184 H -0.034861 0.178225 0.416806 0.047 Uiso 1 1 calc R U . . .
C185 C 0.0731(3) 0.1780(3) 0.41541(15) 0.0436(14) Uani 1 1 d . . . . .
C186 C 0.0679(3) 0.1763(3) 0.46031(15) 0.0427(14) Uani 1 1 d . . . . .
C187 C 0.0012(4) 0.1780(3) 0.48876(17) 0.0563(16) Uani 1 1 d . . . . .
H187 H -0.044985 0.179822 0.481029 0.068 Uiso 1 1 calc R U . . .
C188 C 0.0025(4) 0.1770(3) 0.52862(19) 0.0659(19) Uani 1 1 d . . . . .
H188 H -0.042794 0.177469 0.548933 0.079 Uiso 1 1 calc R U . . .
C189 C 0.0704(4) 0.1752(3) 0.53905(16) 0.0535(16) Uani 1 1 d . . . . .
H189 H 0.072381 0.174110 0.566530 0.064 Uiso 1 1 calc R U . . .
C190 C 0.1342(3) 0.1751(3) 0.50917(15) 0.0385(13) Uani 1 1 d . . . . .
C191 C 0.2100(3) 0.1759(3) 0.51529(15) 0.0418(14) Uani 1 1 d . . . . .
C192 C 0.2178(4) 0.1894(3) 0.55365(16) 0.0519(16) Uani 1 1 d . . . . .
H192 H 0.176068 0.189666 0.576185 0.062 Uiso 1 1 calc R U . . .
C193 C 0.2833(4) 0.2027(3) 0.56105(16) 0.0549(16) Uani 1 1 d . . . . .
C194 C 0.2811(4) 0.2175(3) 0.60412(18) 0.0692(19) Uani 1 1 d . . . . .
H19D H 0.335070 0.208608 0.606787 0.104 Uiso 1 1 calc R U . . .
H19E H 0.259132 0.186473 0.622871 0.104 Uiso 1 1 calc R U . . .
H19F H 0.247630 0.266803 0.610340 0.104 Uiso 1 1 calc R U . . .
C195 C 0.4097(3) 0.2162(4) 0.53600(16) 0.097(3) Uani 1 1 d G . . . .
C196 C 0.3993(4) 0.2786(3) 0.55297(17) 0.114(3) Uani 1 1 d G . . . .
H196 H 0.347284 0.311443 0.562831 0.137 Uiso 1 1 calc R U . . .
C197 C 0.4650(6) 0.2930(4) 0.55549(19) 0.160(5) Uani 1 1 d G . . . .
H197 H 0.457937 0.335707 0.567088 0.192 Uiso 1 1 calc R U . . .
C198 C 0.5412(4) 0.2450(5) 0.5411(2) 0.178(7) Uani 1 1 d G . . . .
H198 H 0.586084 0.254837 0.542790 0.213 Uiso 1 1 calc R U . . .
C199 C 0.5516(3) 0.1825(5) 0.52410(18) 0.168(7) Uani 1 1 d G . . . .
H199 H 0.603579 0.149704 0.514233 0.202 Uiso 1 1 calc R U . . .
C200 C 0.4858(4) 0.1681(3) 0.52157(16) 0.144(4) Uani 1 1 d G . . . .
C201 C 0.5263(3) 0.3711(3) 0.10558(17) 0.0644(19) Uani 1 1 d . . . . .
H20A H 0.507525 0.422091 0.100382 0.097 Uiso 1 1 calc R U . . .
H20B H 0.547021 0.346312 0.079939 0.097 Uiso 1 1 calc R U . . .
H20C H 0.568628 0.357738 0.120372 0.097 Uiso 1 1 calc R U . . .
C202 C 0.4548(3) 0.3500(3) 0.13158(15) 0.0409(14) Uani 1 1 d . . . . .
C203 C 0.4525(3) 0.2837(3) 0.13065(15) 0.0409(14) Uani 1 1 d . . . . .
H203 H 0.492581 0.251574 0.111511 0.049 Uiso 1 1 calc R U . . .
C204 C 0.3971(3) 0.2612(3) 0.15508(16) 0.0440(14) Uani 1 1 d . . . . .
C205 C 0.4041(4) 0.1842(3) 0.15285(19) 0.070(2) Uani 1 1 d . . . . .
H20D H 0.411450 0.159936 0.178642 0.105 Uiso 1 1 calc R U . . .
H20E H 0.449677 0.160126 0.131396 0.105 Uiso 1 1 calc R U . . .
H20F H 0.355454 0.183538 0.147102 0.105 Uiso 1 1 calc R U . . .
C206 C -0.1175(3) 0.7382(3) 0.29618(18) 0.0623(18) Uani 1 1 d . . . . .
H20G H -0.098825 0.767965 0.274934 0.093 Uiso 1 1 calc R U . . .
H20H H -0.154344 0.767629 0.318746 0.093 Uiso 1 1 calc R U . . .
H20I H -0.144678 0.713958 0.285541 0.093 Uiso 1 1 calc R U . . .
C207 C -0.0471(3) 0.6841(3) 0.31058(16) 0.0395(13) Uani 1 1 d . . . . .
C208 C -0.0411(3) 0.6833(3) 0.35000(16) 0.0392(13) Uani 1 1 d . . . . .
H208 H -0.083627 0.716419 0.367655 0.047 Uiso 1 1 calc R U . . .
C209 C 0.0214(3) 0.6385(3) 0.36583(15) 0.0408(14) Uani 1 1 d . . . . .
C210 C 0.0268(4) 0.6480(3) 0.40865(15) 0.0569(17) Uani 1 1 d . . . . .
H21A H 0.059325 0.602817 0.419009 0.085 Uiso 1 1 calc R U . . .
H21B H -0.026671 0.664125 0.426118 0.085 Uiso 1 1 calc R U . . .
H21C H 0.051066 0.682986 0.408166 0.085 Uiso 1 1 calc R U . . .
Cl1 Cl 0.64560(14) 0.04237(11) 0.13797(6) 0.0927(7) Uani 1 1 d . . . . .
Cl2 Cl 0.80854(9) 0.39961(9) 0.13410(5) 0.0626(5) Uani 1 1 d . . . . .
Cl3 Cl 0.79386(14) 0.95554(12) 0.34051(7) 0.0956(6) Uani 1 1 d . . . . .
Cl4 Cl 0.7456(2) 0.26262(18) 0.42175(12) 0.1696(12) Uani 1 1 d . . . . .
N1 N 0.3901(2) 0.7460(2) 0.14601(11) 0.0356(10) Uani 1 1 d . . . . .
H1 H 0.346320 0.745278 0.141110 0.043 Uiso 1 1 calc R U . . .
N2 N 0.1457(2) 0.91999(19) 0.10437(11) 0.0299(9) Uani 1 1 d . . . . .
N3 N -0.0529(2) 0.9144(2) 0.02824(12) 0.0408(11) Uani 1 1 d . . . . .
H3A H -0.038297 0.884925 0.049772 0.049 Uiso 1 1 d R U . . .
N4 N 0.3565(3) 0.9197(2) 0.03251(13) 0.0482(12) Uani 1 1 d . . . . .
H4A H 0.315735 0.907624 0.044652 0.058 Uiso 1 1 calc R U . . .
N5 N 0.2154(2) 0.77030(19) 0.00382(11) 0.0319(10) Uani 1 1 d . . . . .
N6 N 0.0003(2) 0.6859(2) 0.08144(12) 0.0419(11) Uani 1 1 d . . . . .
H6 H 0.041104 0.693261 0.085862 0.050 Uiso 1 1 calc R U . . .
N7 N 0.5068(2) 0.4401(2) 0.22702(12) 0.0456(12) Uani 1 1 d . . . . .
H7 H 0.456711 0.463428 0.226221 0.055 Uiso 1 1 calc R U . . .
N8 N 0.3161(2) 0.6951(2) 0.23937(11) 0.0340(10) Uani 1 1 d . . . . .
N9 N 0.0557(3) 0.8496(2) 0.20395(12) 0.0445(12) Uani 1 1 d . . . . .
H9A H 0.090730 0.806327 0.200375 0.053 Uiso 1 1 calc R U . . .
N10 N 0.3181(2) 0.5809(2) 0.03157(12) 0.0359(10) Uani 1 1 d . . . . .
H10 H 0.290700 0.582112 0.056570 0.043 Uiso 1 1 calc R U . . .
N11 N 0.0881(2) 0.5131(2) 0.11091(11) 0.0323(10) Uani 1 1 d . . . . .
N12 N -0.0836(2) 0.5286(2) 0.25351(12) 0.0374(11) Uani 1 1 d . . . . .
H12A H -0.035393 0.527657 0.242400 0.045 Uiso 1 1 calc R U . . .
N13 N 0.4324(3) 0.1317(2) 0.29704(13) 0.0511(13) Uani 1 1 d . . . . .
H13D H 0.403006 0.176850 0.299920 0.061 Uiso 1 1 calc R U . . .
N14 N 0.4518(2) 0.3621(2) 0.32176(11) 0.0346(10) Uani 1 1 d . . . . .
N15 N 0.2763(2) 0.6220(2) 0.33739(11) 0.0372(10) Uani 1 1 d . . . . .
H15 H 0.275430 0.585057 0.326910 0.045 Uiso 1 1 calc R U . . .
N16 N 0.1445(2) 0.33223(19) 0.15738(11) 0.0349(10) Uani 1 1 d . . . . .
H16 H 0.149969 0.344635 0.179919 0.042 Uiso 1 1 calc R U . . .
N17 N -0.0046(2) 0.3534(2) 0.30325(11) 0.0313(10) Uani 1 1 d . . . . .
N18 N 0.0406(2) 0.3660(2) 0.44078(12) 0.0388(11) Uani 1 1 d . . . . .
H18 H 0.066851 0.360365 0.415472 0.047 Uiso 1 1 calc R U . . .
N19 N 0.3931(2) 0.3242(2) 0.41898(12) 0.0418(11) Uani 1 1 d . . . . .
H19 H 0.366259 0.304398 0.409815 0.050 Uiso 1 1 calc R U . . .
N20 N 0.3942(3) 0.0792(2) 0.41180(13) 0.0456(12) Uani 1 1 d . . . . .
N21 N 0.1911(3) -0.0239(2) 0.40898(13) 0.0539(13) Uani 1 1 d . . . . .
H21D H 0.188806 0.014482 0.419383 0.065 Uiso 1 1 calc R U . . .
N22 N 0.0836(2) 0.17810(19) 0.33184(12) 0.0364(10) Uani 1 1 d . . . . .
H22A H 0.116846 0.187723 0.342404 0.044 Uiso 1 1 calc R U . . .
N23 N 0.1346(2) 0.1742(2) 0.47066(12) 0.0391(11) Uani 1 1 d . . . . .
N24 N 0.3457(3) 0.1977(3) 0.53233(13) 0.0607(14) Uani 1 1 d . . . . .
H24A H 0.324513 0.225585 0.511689 0.073 Uiso 1 1 d R U . . .
O1 O 0.34850(19) 0.63451(16) 0.15734(9) 0.0373(8) Uani 1 1 d . . . . .
O2 O 0.25399(18) 0.80815(16) 0.12457(9) 0.0350(8) Uani 1 1 d . . . . .
O3 O 0.07536(19) 0.88840(16) 0.05641(10) 0.0383(8) Uani 1 1 d . . . . .
O4 O 0.0187(2) 0.83769(18) -0.03835(11) 0.0499(10) Uani 1 1 d . . . . .
H4X H 0.033364 0.864108 -0.021062 0.060 Uiso 1 1 d R U . . .
O5 O 0.5003(3) 0.8599(2) 0.05497(13) 0.0745(13) Uani 1 1 d . . . . .
H5D H 0.475895 0.844504 0.036940 0.112 Uiso 1 1 d R U . . .
O6 O 0.26675(19) 0.84871(17) 0.03480(10) 0.0404(9) Uani 1 1 d . . . . .
O7 O 0.11912(18) 0.72752(16) 0.05837(10) 0.0352(8) Uani 1 1 d . . . . .
O8 O 0.04649(18) 0.65183(16) 0.15098(9) 0.0346(8) Uani 1 1 d . . . . .
O9 O 0.39927(17) 0.37745(16) 0.24301(9) 0.0323(8) Uani 1 1 d . . . . .
O10 O 0.37699(18) 0.55946(16) 0.23321(10) 0.0363(8) Uani 1 1 d . . . . .
O11 O 0.18745(19) 0.74652(16) 0.21261(9) 0.0371(8) Uani 1 1 d . . . . .
O12 O 0.0881(2) 0.79459(17) 0.13312(10) 0.0413(9) Uani 1 1 d . . . . .
O13 O 0.28327(18) 0.69289(16) 0.07552(9) 0.0341(8) Uani 1 1 d . . . . .
O14 O 0.20792(18) 0.55366(16) 0.08949(9) 0.0333(8) Uani 1 1 d . . . . .
O15 O 0.03711(18) 0.51705(16) 0.18850(9) 0.0322(8) Uani 1 1 d . . . . .
O16 O 0.03072(18) 0.48711(16) 0.29661(9) 0.0327(8) Uani 1 1 d . . . . .
O17 O 0.29645(19) 0.15071(17) 0.34978(10) 0.0409(9) Uani 1 1 d . . . . .
O18 O 0.40431(19) 0.26329(17) 0.31150(9) 0.0381(8) Uani 1 1 d . . . . .
O19 O 0.34322(18) 0.48534(15) 0.31718(9) 0.0336(8) Uani 1 1 d . . . . .
O20 O 0.19475(19) 0.62906(16) 0.28169(9) 0.0368(8) Uani 1 1 d . . . . .
O21 O 0.21853(18) 0.42548(16) 0.15286(9) 0.0328(8) Uani 1 1 d . . . . .
O22 O 0.09122(17) 0.36100(16) 0.23483(9) 0.0309(8) Uani 1 1 d . . . . .
O23 O 0.05286(18) 0.36146(16) 0.36293(9) 0.0335(8) Uani 1 1 d . . . . .
O24 O 0.19601(19) 0.28756(17) 0.42478(9) 0.0383(9) Uani 1 1 d . . . . .
O25 O 0.28611(19) 0.39054(16) 0.37623(9) 0.0352(8) Uani 1 1 d . . . . .
O26 O 0.3630(2) 0.21349(16) 0.40825(10) 0.0411(9) Uani 1 1 d . . . . .
O27 O 0.2648(2) 0.05250(17) 0.42383(10) 0.0467(9) Uani 1 1 d . . . . .
O28 O 0.0629(3) -0.0092(3) 0.47188(13) 0.0827(14) Uani 1 1 d . . . . .
H28X H 0.049538 -0.046889 0.488158 0.099 Uiso 1 1 d R U . . .
O29 O 0.17031(19) 0.25035(16) 0.29019(9) 0.0339(8) Uani 1 1 d . . . . .
O30 O 0.1390(2) 0.18217(18) 0.39402(9) 0.0423(9) Uani 1 1 d . . . . .
O31 O 0.2675(2) 0.16690(18) 0.48380(9) 0.0493(10) Uani 1 1 d . . . . .
O32 O 0.4910(3) 0.1112(3) 0.50647(16) 0.145(3) Uani 1 1 d . . . . .
H32G H 0.442974 0.102092 0.506133 0.217 Uiso 1 1 d R U . . .
O33 O 0.13327(19) 0.60836(16) 0.21852(9) 0.0338(8) Uani 1 1 d . . . . .
H33 H 0.089024 0.655408 0.220368 0.041 Uiso 1 1 calc R U . . .
O34 O 0.27479(18) 0.52514(16) 0.17288(9) 0.0321(8) Uani 1 1 d . . . . .
H34A H 0.316067 0.521399 0.147366 0.039 Uiso 1 1 calc R U . . .
O35 O 0.26440(19) 0.49358(18) 0.25658(10) 0.0451(10) Uani 1 1 d . . . . .
H35X H 0.297823 0.512329 0.256522 0.054 Uiso 1 1 d R U . . .
O36 O 0.15788(19) 0.46426(17) 0.23244(11) 0.0466(10) Uani 1 1 d . . . . .
H36X H 0.129096 0.441551 0.230813 0.056 Uiso 1 1 d R U . . .
O37 O 0.17637(17) 0.44396(16) 0.32114(9) 0.0291(8) Uani 1 1 d . . . . .
H37X H 0.159043 0.450972 0.350838 0.035 Uiso 1 1 d R U . . .
O38 O 0.26214(17) 0.34435(16) 0.26262(9) 0.0326(8) Uani 1 1 d . . . . .
H38A H 0.290520 0.292753 0.257439 0.039 Uiso 1 1 calc R U . . .
O39 O 0.40474(19) 0.40059(17) 0.15382(9) 0.0385(9) Uani 1 1 d . . . . .
O40 O 0.3407(2) 0.29627(16) 0.18256(10) 0.0396(9) Uani 1 1 d . . . . .
O41 O 0.00403(19) 0.64142(16) 0.28326(10) 0.0378(8) Uani 1 1 d . . . . .
O42 O 0.0802(2) 0.58684(17) 0.34741(9) 0.0382(8) Uani 1 1 d . . . . .
O43 O 0.6374(4) 0.0315(3) 0.17828(15) 0.115(2) Uani 1 1 d . . . . .
O44 O 0.6855(3) -0.0170(3) 0.11513(16) 0.1130(19) Uani 1 1 d . . . . .
O45 O 0.7106(4) 0.0757(3) 0.12689(19) 0.134(2) Uani 1 1 d . . . . .
O46 O 0.5847(4) 0.0858(4) 0.12357(17) 0.144(3) Uani 1 1 d . . . . .
O47 O 0.8355(3) 0.3706(3) 0.17207(16) 0.0977(16) Uani 1 1 d . . . . .
O48 O 0.7880(3) 0.4709(2) 0.13877(15) 0.0846(15) Uani 1 1 d . . . . .
O49 O 0.7424(2) 0.3852(2) 0.13081(12) 0.0641(12) Uani 1 1 d . . . . .
O50 O 0.8726(2) 0.3748(2) 0.10130(13) 0.0727(13) Uani 1 1 d . . . . .
O51 O 0.8555(3) 0.9623(3) 0.30906(16) 0.1143(19) Uani 1 1 d . . . . .
O52 O 0.7450(4) 0.9226(3) 0.3250(2) 0.139(2) Uani 1 1 d . . . . .
O53 O 0.7325(4) 1.0253(3) 0.35237(19) 0.136(2) Uani 1 1 d . . . . .
O54 O 0.8319(4) 0.9083(4) 0.3693(2) 0.143(2) Uani 1 1 d . . . . .
O55 O 0.7133(5) 0.2039(4) 0.4481(3) 0.207(4) Uani 1 1 d . . . . .
O56 O 0.7555(4) 0.2347(5) 0.38073(19) 0.178(4) Uani 1 1 d . . . . .
O57 O 0.8156(4) 0.2552(4) 0.4506(3) 0.190(4) Uani 1 1 d . . . . .
O58 O 0.6974(5) 0.3449(4) 0.4257(3) 0.203(4) Uani 1 1 d . . . . .
O1W O 0.19755(19) 0.65814(16) 0.14608(9) 0.0331(8) Uani 1 1 d . . . . .
H11 H 0.238359 0.654038 0.120808 0.040 Uiso 1 1 d R U . . .
H12 H 0.154002 0.704766 0.147706 0.040 Uiso 1 1 d R U . . .
O2W O 0.23092(18) 0.30380(15) 0.34165(9) 0.0319(8) Uani 1 1 d . . . . .
H21 H 0.259456 0.252764 0.335751 0.038 Uiso 1 1 d R U . . .
H22 H 0.207832 0.311189 0.370826 0.038 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O12 2.225(3) . ?
Tb1 O13 2.248(3) . ?
Tb1 O3 2.375(3) . ?
Tb1 O6 2.378(3) . ?
Tb1 O2 2.395(3) . ?
Tb1 O7 2.394(3) . ?
Tb1 N2 2.548(3) . ?
Tb1 N5 2.555(4) . ?
Tb2 O1 2.240(3) . ?
Tb2 O34 2.369(3) . ?
Tb2 O11 2.374(3) . ?
Tb2 O33 2.373(3) . ?
Tb2 O10 2.401(3) . ?
Tb2 O20 2.415(3) . ?
Tb2 N8 2.555(4) . ?
Tb2 O1W 2.628(3) . ?
Tb2 O35 2.895(4) . ?
Tb3 O8 2.261(3) . ?
Tb3 O14 2.368(3) . ?
Tb3 O33 2.368(3) . ?
Tb3 O34 2.369(3) . ?
Tb3 O15 2.398(3) . ?
Tb3 O21 2.414(3) . ?
Tb3 N11 2.544(4) . ?
Tb3 O1W 2.630(3) . ?
Tb4 O42 2.309(3) . ?
Tb4 O41 2.344(3) . ?
Tb4 O36 2.356(3) . ?
Tb4 O35 2.368(3) . ?
Tb4 O33 2.377(3) . ?
Tb4 O37 2.396(3) . ?
Tb4 O20 2.450(3) . ?
Tb4 O16 2.463(3) . ?
Tb5 O39 2.306(3) . ?
Tb5 O36 2.343(3) . ?
Tb5 O40 2.344(3) . ?
Tb5 O38 2.369(3) . ?
Tb5 O35 2.379(3) . ?
Tb5 O34 2.391(3) . ?
Tb5 O9 2.455(3) . ?
Tb5 O21 2.482(3) . ?
Tb6 O25 2.252(3) . ?
Tb6 O37 2.360(3) . ?
Tb6 O18 2.381(3) . ?
Tb6 O38 2.387(3) . ?
Tb6 O9 2.397(3) . ?
Tb6 O19 2.426(3) . ?
Tb6 N14 2.573(4) . ?
Tb6 O2W 2.632(3) . ?
Tb6 O35 2.760(4) . ?
Tb7 O29 2.268(3) . ?
Tb7 O38 2.371(3) . ?
Tb7 O37 2.376(3) . ?
Tb7 O23 2.385(3) . ?
Tb7 O16 2.412(3) . ?
Tb7 O22 2.410(3) . ?
Tb7 N17 2.556(4) . ?
Tb7 O2W 2.646(3) . ?
Tb7 O36 2.865(4) . ?
Tb7 H36X 2.5550 . ?
Tb8 O24 2.235(3) . ?
Tb8 O17 2.238(3) . ?
Tb8 O27 2.367(3) . ?
Tb8 O31 2.378(3) . ?
Tb8 O26 2.402(3) . ?
Tb8 O30 2.413(3) . ?
Tb8 N20 2.531(4) . ?
Tb8 N23 2.549(4) . ?
C1 O1 1.302(5) . ?
C1 C2 1.387(7) . ?
C1 C6 1.437(7) . ?
C2 C3 1.370(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(7) . ?
C5 H5 0.9500 . ?
C6 N1 1.432(5) . ?
C7 C8 1.520(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.317(5) . ?
C8 C9 1.403(7) . ?
C9 C10 1.393(7) . ?
C9 H9 0.9500 . ?
C10 O2 1.264(4) . ?
C10 C11 1.506(7) . ?
C11 N2 1.331(5) . ?
C11 C12 1.429(6) . ?
C12 C13 1.394(7) . ?
C12 H12K 0.9500 . ?
C13 C14 1.409(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(7) . ?
C14 H14 0.9500 . ?
C15 N2 1.324(5) . ?
C15 C16 1.497(7) . ?
C16 O3 1.306(5) . ?
C16 C17 1.365(7) . ?
C17 C18 1.392(7) . ?
C17 H17 0.9500 . ?
C18 N3 1.311(5) . ?
C18 C19 1.507(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.342(7) . ?
C20 C25 1.428(7) . ?
C20 N3 1.427(6) . ?
C21 C22 1.427(8) . ?
C21 H21K 0.9500 . ?
C22 C23 1.387(8) . ?
C22 H22K 0.9500 . ?
C23 C24 1.366(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(7) . ?
C24 H24 0.9500 . ?
C25 O4 1.330(5) . ?
C26 C31 1.389(8) . ?
C26 O5 1.377(6) . ?
C26 C27 1.428(9) . ?
C27 C28 1.368(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.417(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.341(8) . ?
C30 H30 0.9500 . ?
C31 N4 1.426(6) . ?
C32 C33 1.472(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N4 1.309(6) . ?
C33 C34 1.438(7) . ?
C34 C35 1.359(7) . ?
C34 H34 0.9500 . ?
C35 O6 1.282(5) . ?
C35 C36 1.515(7) . ?
C36 N5 1.341(5) . ?
C36 C37 1.355(6) . ?
C37 C38 1.390(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(7) . ?
C39 H39 0.9500 . ?
C40 N5 1.328(5) . ?
C40 C41 1.493(7) . ?
C41 O7 1.264(5) . ?
C41 C42 1.380(7) . ?
C42 C43 1.425(7) . ?
C42 H42 0.9500 . ?
C43 N6 1.315(5) . ?
C43 C44 1.465(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.383(7) . ?
C45 N6 1.420(5) . ?
C45 C50 1.434(7) . ?
C46 C47 1.392(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.373(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.354(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.398(7) . ?
C49 H49 0.9500 . ?
C50 O8 1.307(5) . ?
C51 O9 1.351(5) . ?
C51 C56 1.389(7) . ?
C51 C52 1.412(7) . ?
C52 C53 1.361(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.354(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(7) . ?
C55 H55 0.9500 . ?
C56 N7 1.422(5) . ?
C57 C58 1.503(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 N7 1.331(5) . ?
C58 C59 1.381(7) . ?
C59 C60 1.370(7) . ?
C59 H59 0.9500 . ?
C60 O10 1.307(5) . ?
C60 C61 1.514(7) . ?
C61 N8 1.301(5) . ?
C61 C62 1.412(7) . ?
C62 C63 1.379(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.397(7) . ?
C64 H64 0.9500 . ?
C65 N8 1.364(5) . ?
C65 C66 1.470(7) . ?
C66 O11 1.293(5) . ?
C66 C67 1.405(7) . ?
C67 C68 1.405(7) . ?
C67 H67 0.9500 . ?
C68 N9 1.293(5) . ?
C68 C69 1.507(7) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.375(7) . ?
C70 C75 1.416(7) . ?
C70 N9 1.422(5) . ?
C71 C72 1.385(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.407(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.374(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.401(7) . ?
C74 H74 0.9500 . ?
C75 O12 1.348(5) . ?
C76 O13 1.334(5) . ?
C76 C77 1.388(7) . ?
C76 C81 1.423(7) . ?
C77 C78 1.347(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.390(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.342(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.391(7) . ?
C80 H80 0.9500 . ?
C81 N10 1.406(5) . ?
C82 C83 1.482(7) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 N10 1.334(5) . ?
C83 C84 1.366(7) . ?
C84 C85 1.415(7) . ?
C84 H84 0.9500 . ?
C85 O14 1.273(5) . ?
C85 C86 1.502(7) . ?
C86 N11 1.345(5) . ?
C86 C87 1.397(7) . ?
C87 C88 1.376(7) . ?
C87 H87 0.9500 . ?
C88 C89 1.388(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.386(7) . ?
C89 H89 0.9500 . ?
C90 N11 1.328(5) . ?
C90 C91 1.481(7) . ?
C91 C92 1.339(6) . ?
C91 O15 1.336(5) . ?
C92 C93 1.365(7) . ?
C92 H92 0.9500 . ?
C93 N12 1.374(5) . ?
C93 C94 1.510(7) . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 H94A 0.9800 . ?
C95 C96 1.3900 . ?
C95 C100 1.3900 . ?
C95 N12 1.400(4) . ?
C96 C97 1.3900 . ?
C96 H96 0.9215 . ?
C97 C98 1.3900 . ?
C97 H97 0.9500 . ?
C98 C99 1.3900 . ?
C98 H98 0.9500 . ?
C99 C100 1.3900 . ?
C99 H99 0.9500 . ?
C100 O16 1.364(3) . ?
C101 O17 1.360(3) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 N13 1.377(4) . ?
C107 C108 1.470(7) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 N13 1.328(6) . ?
C108 C109 1.415(7) . ?
C109 C110 1.413(7) . ?
C109 H109 0.9500 . ?
C110 O18 1.295(5) . ?
C110 C111 1.460(7) . ?
C111 N14 1.343(5) . ?
C111 C112 1.397(7) . ?
C112 C113 1.372(8) . ?
C112 H112 0.9500 . ?
C113 C114 1.391(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.388(7) . ?
C114 H114 0.9500 . ?
C115 N14 1.301(5) . ?
C115 C116 1.496(7) . ?
C116 O19 1.252(5) . ?
C116 C117 1.409(7) . ?
C117 C118 1.387(7) . ?
C117 H117 0.9500 . ?
C118 N15 1.341(6) . ?
C118 C119 1.467(7) . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C120 C121 1.363(6) . ?
C120 C125 1.397(7) . ?
C120 N15 1.400(5) . ?
C121 C122 1.368(7) . ?
C121 H121 0.9500 . ?
C122 C123 1.385(7) . ?
C122 H122 0.9500 . ?
C123 C124 1.382(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.426(7) . ?
C124 H124 0.9500 . ?
C125 O20 1.359(5) . ?
C126 O21 1.346(5) . ?
C126 C127 1.366(6) . ?
C126 C131 1.444(6) . ?
C127 C128 1.364(7) . ?
C127 H127 0.9500 . ?
C128 C129 1.416(7) . ?
C128 H128 0.9500 . ?
C129 C130 1.368(7) . ?
C129 H129 0.9500 . ?
C130 C131 1.356(6) . ?
C130 H130 0.9500 . ?
C131 N16 1.422(5) . ?
C132 C133 1.497(7) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 N16 1.317(5) . ?
C133 C134 1.388(7) . ?
C134 C135 1.376(6) . ?
C134 H134 0.9500 . ?
C135 O22 1.281(5) . ?
C135 C136 1.528(7) . ?
C136 N17 1.335(5) . ?
C136 C137 1.369(7) . ?
C137 C138 1.392(7) . ?
C137 H137 0.9500 . ?
C138 C139 1.375(7) . ?
C138 H138 0.9500 . ?
C139 C140 1.388(7) . ?
C139 H139 0.9500 . ?
C140 N17 1.350(5) . ?
C140 C141 1.489(7) . ?
C141 O23 1.285(5) . ?
C141 C142 1.392(6) . ?
C142 C143 1.403(7) . ?
C142 H142 0.9500 . ?
C143 N18 1.290(5) . ?
C143 C144 1.504(7) . ?
C144 H14A 0.9800 . ?
C144 H14B 0.9800 . ?
C144 H14C 0.9800 . ?
C145 C146 1.395(6) . ?
C145 N18 1.398(5) . ?
C145 C150 1.418(7) . ?
C146 C147 1.369(7) . ?
C146 H146 0.9500 . ?
C147 C148 1.395(7) . ?
C147 H147 0.9500 . ?
C148 C149 1.372(7) . ?
C148 H148 0.9500 . ?
C149 C150 1.420(7) . ?
C149 H149 0.9500 . ?
C150 O24 1.298(5) . ?
C151 O25 1.289(5) . ?
C151 C152 1.412(7) . ?
C151 C156 1.455(7) . ?
C152 C153 1.343(7) . ?
C152 H152 0.9500 . ?
C153 C154 1.360(8) . ?
C153 H153 0.9500 . ?
C154 C155 1.396(8) . ?
C154 H154 0.9500 . ?
C155 C156 1.415(7) . ?
C155 H155 0.9500 . ?
C156 N19 1.404(5) . ?
C157 C158 1.497(7) . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C158 N19 1.318(5) . ?
C158 C159 1.370(7) . ?
C159 C160 1.397(8) . ?
C159 H159 0.9500 . ?
C160 O26 1.285(5) . ?
C160 C161 1.496(8) . ?
C161 C162 1.367(7) . ?
C161 N20 1.373(6) . ?
C162 C163 1.366(8) . ?
C162 H162 0.9500 . ?
C163 C164 1.399(8) . ?
C163 H163 0.9500 . ?
C164 C165 1.416(7) . ?
C164 H164 0.9500 . ?
C165 N20 1.351(5) . ?
C165 C166 1.494(8) . ?
C166 O27 1.290(6) . ?
C166 C167 1.381(8) . ?
C167 C168 1.396(8) . ?
C167 H167 0.9500 . ?
C168 N21 1.309(6) . ?
C168 C169 1.530(7) . ?
C169 H16A 0.9800 . ?
C169 H16B 0.9800 . ?
C169 H16C 0.9800 . ?
C170 C175 1.410(9) . ?
C170 C171 1.414(9) . ?
C170 N21 1.421(6) . ?
C171 C172 1.370(9) . ?
C171 H171 0.9500 . ?
C172 C173 1.405(10) . ?
C172 H172 0.9500 . ?
C173 C174 1.371(11) . ?
C173 H173 0.9500 . ?
C174 C175 1.370(10) . ?
C174 H174 0.9500 . ?
C175 O28 1.296(8) . ?
C176 O29 1.318(5) . ?
C176 C177 1.402(7) . ?
C176 C181 1.427(7) . ?
C177 C178 1.354(7) . ?
C177 H177 0.9500 . ?
C178 C179 1.384(8) . ?
C178 H178 0.9500 . ?
C179 C180 1.427(8) . ?
C179 H179 0.9500 . ?
C180 C181 1.338(7) . ?
C180 H180 0.9500 . ?
C181 N22 1.417(5) . ?
C182 C183 1.487(7) . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C183 N22 1.315(5) . ?
C183 C184 1.386(7) . ?
C184 C185 1.369(7) . ?
C184 H184 0.9500 . ?
C185 O30 1.294(5) . ?
C185 C186 1.516(7) . ?
C186 C187 1.369(7) . ?
C186 N23 1.360(6) . ?
C187 C188 1.371(8) . ?
C187 H187 0.9500 . ?
C188 C189 1.386(8) . ?
C188 H188 0.9500 . ?
C189 C190 1.364(7) . ?
C189 H189 0.9500 . ?
C190 N23 1.321(5) . ?
C190 C191 1.486(7) . ?
C191 O31 1.293(5) . ?
C191 C192 1.427(7) . ?
C192 C193 1.433(8) . ?
C192 H192 0.9500 . ?
C193 N24 1.303(6) . ?
C193 C194 1.528(8) . ?
C194 H19D 0.9800 . ?
C194 H19E 0.9800 . ?
C194 H19F 0.9800 . ?
C195 N24 1.419(5) . ?
C195 C196 1.3900 . ?
C195 C200 1.3900 . ?
C196 C197 1.3900 . ?
C196 H196 0.9500 . ?
C197 C198 1.3900 . ?
C197 H197 0.9500 . ?
C198 C199 1.3900 . ?
C198 H198 0.9500 . ?
C199 C200 1.3900 . ?
C199 H199 0.9500 . ?
C200 O32 1.288(7) . ?
C201 C202 1.588(7) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 O39 1.271(6) . ?
C202 C203 1.379(7) . ?
C203 C204 1.351(7) . ?
C203 H203 0.9500 . ?
C204 O40 1.263(6) . ?
C204 C205 1.543(7) . ?
C205 H20D 0.9800 . ?
C205 H20E 0.9800 . ?
C205 H20F 0.9800 . ?
C206 C207 1.515(7) . ?
C206 H20G 0.9800 . ?
C206 H20H 0.9800 . ?
C206 H20I 0.9800 . ?
C207 O41 1.288(5) . ?
C207 C208 1.382(7) . ?
C208 C209 1.376(7) . ?
C208 H208 0.9500 . ?
C209 O42 1.283(6) . ?
C209 C210 1.535(7) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
Cl1 O46 1.321(6) . ?
Cl1 O43 1.356(5) . ?
Cl1 O44 1.371(5) . ?
Cl1 O45 1.557(7) . ?
Cl2 O48 1.379(4) . ?
Cl2 O50 1.397(4) . ?
Cl2 O49 1.406(4) . ?
Cl2 O47 1.494(5) . ?
Cl3 O51 1.406(5) . ?
Cl3 O54 1.425(6) . ?
Cl3 O53 1.475(6) . ?
Cl3 O52 1.536(6) . ?
Cl4 O56 1.520(6) . ?
Cl4 O58 1.585(7) . ?
Cl4 O55 1.633(7) . ?
Cl4 O57 1.780(7) . ?
N1 H1 0.8800 . ?
N3 H3A 0.9283 . ?
N4 H4A 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7 0.8800 . ?
N9 H9A 0.8800 . ?
N10 H10 0.8800 . ?
N12 H12A 0.8800 . ?
N13 H13D 0.8800 . ?
N15 H15 0.8800 . ?
N16 H16 0.8800 . ?
N18 H18 0.8800 . ?
N19 H19 0.8800 . ?
N21 H21D 0.8800 . ?
N22 H22A 0.8800 . ?
N24 H24A 0.9291 . ?
O4 H4X 0.9913 . ?
O5 H5D 0.9905 . ?
O28 H28X 0.9743 . ?
O32 H32G 0.9854 . ?
O33 H33 1.0000 . ?
O34 H34A 1.0000 . ?
O35 H35X 0.8467 . ?
O36 H36X 0.8471 . ?
O37 H37X 0.9981 . ?
O38 H38A 1.0000 . ?
O1W H11 0.9889 . ?
O1W H12 0.9888 . ?
O2W H21 0.9947 . ?
O2W H22 0.9896 . ?

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
O12 Tb1 O13 108.01(11) . . ?
O12 Tb1 O3 84.21(12) . . ?
O13 Tb1 O3 156.08(11) . . ?
O12 Tb1 O6 153.77(11) . . ?
O13 Tb1 O6 90.04(11) . . ?
O3 Tb1 O6 86.42(11) . . ?
O12 Tb1 O2 85.91(12) . . ?
O13 Tb1 O2 75.76(11) . . ?
O3 Tb1 O2 126.63(11) . . ?
O6 Tb1 O2 80.17(11) . . ?
O12 Tb1 O7 76.69(11) . . ?
O13 Tb1 O7 82.56(11) . . ?
O3 Tb1 O7 80.38(11) . . ?
O6 Tb1 O7 125.67(11) . . ?
O2 Tb1 O7 146.42(11) . . ?
O12 Tb1 N2 81.29(12) . . ?
O13 Tb1 N2 136.98(12) . . ?
O3 Tb1 N2 63.84(12) . . ?
O6 Tb1 N2 72.59(11) . . ?
O2 Tb1 N2 62.84(11) . . ?
O7 Tb1 N2 139.54(11) . . ?
O12 Tb1 N5 137.89(12) . . ?
O13 Tb1 N5 78.71(11) . . ?
O3 Tb1 N5 78.61(12) . . ?
O6 Tb1 N5 63.01(12) . . ?
O2 Tb1 N5 134.71(11) . . ?
O7 Tb1 N5 62.75(11) . . ?
N2 Tb1 N5 122.73(12) . . ?
O1 Tb2 O34 80.61(11) . . ?
O1 Tb2 O11 90.81(11) . . ?
O34 Tb2 O11 139.00(11) . . ?
O1 Tb2 O33 133.92(11) . . ?
O34 Tb2 O33 70.33(10) . . ?
O11 Tb2 O33 88.69(11) . . ?
O1 Tb2 O10 78.33(11) . . ?
O34 Tb2 O10 91.66(11) . . ?
O11 Tb2 O10 125.94(11) . . ?
O33 Tb2 O10 135.57(10) . . ?
O1 Tb2 O20 153.04(11) . . ?
O34 Tb2 O20 120.53(10) . . ?
O11 Tb2 O20 83.05(11) . . ?
O33 Tb2 O20 72.39(11) . . ?
O10 Tb2 O20 84.12(11) . . ?
O1 Tb2 N8 78.06(12) . . ?
O34 Tb2 N8 149.42(11) . . ?
O11 Tb2 N8 63.19(12) . . ?
O33 Tb2 N8 139.62(11) . . ?
O10 Tb2 N8 62.75(11) . . ?
O20 Tb2 N8 75.74(11) . . ?
O1 Tb2 O1W 69.44(11) . . ?
O34 Tb2 O1W 66.13(10) . . ?
O11 Tb2 O1W 73.29(10) . . ?
O33 Tb2 O1W 66.37(10) . . ?
O10 Tb2 O1W 143.04(10) . . ?
O20 Tb2 O1W 132.29(11) . . ?
N8 Tb2 O1W 124.42(11) . . ?
O1 Tb2 O35 125.86(10) . . ?
O34 Tb2 O35 64.59(10) . . ?
O11 Tb2 O35 142.44(10) . . ?
O33 Tb2 O35 72.08(10) . . ?
O10 Tb2 O35 63.53(10) . . ?
O20 Tb2 O35 60.71(9) . . ?
N8 Tb2 O35 112.26(11) . . ?
O1W Tb2 O35 123.30(9) . . ?
O8 Tb3 O14 90.24(11) . . ?
O8 Tb3 O33 81.33(11) . . ?
O14 Tb3 O33 138.65(11) . . ?
O8 Tb3 O34 134.66(11) . . ?
O14 Tb3 O34 88.54(10) . . ?
O33 Tb3 O34 70.43(11) . . ?
O8 Tb3 O15 78.93(11) . . ?
O14 Tb3 O15 126.61(10) . . ?
O33 Tb3 O15 91.53(10) . . ?
O34 Tb3 O15 134.66(10) . . ?
O8 Tb3 O21 152.07(11) . . ?
O14 Tb3 O21 83.91(11) . . ?
O33 Tb3 O21 120.29(10) . . ?
O34 Tb3 O21 72.64(10) . . ?
O15 Tb3 O21 82.77(10) . . ?
O8 Tb3 N11 78.15(12) . . ?
O14 Tb3 N11 63.39(11) . . ?
O33 Tb3 N11 149.97(11) . . ?
O34 Tb3 N11 138.81(11) . . ?
O15 Tb3 N11 63.22(11) . . ?
O21 Tb3 N11 74.80(11) . . ?
O8 Tb3 O1W 70.36(10) . . ?
O14 Tb3 O1W 72.60(10) . . ?
O33 Tb3 O1W 66.42(10) . . ?
O34 Tb3 O1W 66.11(10) . . ?
O15 Tb3 O1W 144.16(10) . . ?
O21 Tb3 O1W 132.39(10) . . ?
N11 Tb3 O1W 124.92(11) . . ?
O42 Tb4 O41 74.46(12) . . ?
O42 Tb4 O36 152.54(12) . . ?
O41 Tb4 O36 113.64(11) . . ?
O42 Tb4 O35 118.69(12) . . ?
O41 Tb4 O35 151.89(12) . . ?
O36 Tb4 O35 67.16(11) . . ?
O42 Tb4 O33 132.85(11) . . ?
O41 Tb4 O33 71.69(11) . . ?
O36 Tb4 O33 72.99(12) . . ?
O35 Tb4 O33 82.48(11) . . ?
O42 Tb4 O37 76.02(11) . . ?
O41 Tb4 O37 137.18(11) . . ?
O36 Tb4 O37 81.79(11) . . ?
O35 Tb4 O37 70.67(11) . . ?
O33 Tb4 O37 148.72(10) . . ?
O42 Tb4 O20 77.97(11) . . ?
O41 Tb4 O20 92.35(11) . . ?
O36 Tb4 O20 125.81(11) . . ?
O35 Tb4 O20 68.58(11) . . ?
O33 Tb4 O20 71.71(11) . . ?
O37 Tb4 O20 110.98(10) . . ?
O42 Tb4 O16 88.36(11) . . ?
O41 Tb4 O16 77.45(11) . . ?
O36 Tb4 O16 69.14(11) . . ?
O35 Tb4 O16 124.87(11) . . ?
O33 Tb4 O16 114.59(11) . . ?
O37 Tb4 O16 71.36(10) . . ?
O20 Tb4 O16 164.80(10) . . ?
O39 Tb5 O36 151.00(13) . . ?
O39 Tb5 O40 74.10(11) . . ?
O36 Tb5 O40 116.70(11) . . ?
O39 Tb5 O38 135.88(11) . . ?
O36 Tb5 O38 72.24(12) . . ?
O40 Tb5 O38 74.61(11) . . ?
O39 Tb5 O35 117.41(11) . . ?
O36 Tb5 O35 67.20(11) . . ?
O40 Tb5 O35 151.02(12) . . ?
O38 Tb5 O35 80.13(11) . . ?
O39 Tb5 O34 72.50(11) . . ?
O36 Tb5 O34 82.63(12) . . ?
O40 Tb5 O34 134.69(11) . . ?
O38 Tb5 O34 148.91(10) . . ?
O35 Tb5 O34 73.29(11) . . ?
O39 Tb5 O9 78.86(11) . . ?
O36 Tb5 O9 125.53(11) . . ?
O40 Tb5 O9 89.99(11) . . ?
O38 Tb5 O9 70.82(10) . . ?
O35 Tb5 O9 68.17(11) . . ?
O34 Tb5 O9 112.29(10) . . ?
O39 Tb5 O21 87.88(11) . . ?
O36 Tb5 O21 69.74(11) . . ?
O40 Tb5 O21 78.00(11) . . ?
O38 Tb5 O21 114.86(10) . . ?
O35 Tb5 O21 126.47(11) . . ?
O34 Tb5 O21 71.07(10) . . ?
O9 Tb5 O21 164.18(10) . . ?
O25 Tb6 O37 79.69(11) . . ?
O25 Tb6 O18 91.80(11) . . ?
O37 Tb6 O18 137.80(11) . . ?
O25 Tb6 O38 134.31(10) . . ?
O37 Tb6 O38 70.94(10) . . ?
O18 Tb6 O38 87.52(11) . . ?
O25 Tb6 O9 153.28(11) . . ?
O37 Tb6 O9 122.08(10) . . ?
O18 Tb6 O9 81.51(10) . . ?
O38 Tb6 O9 71.55(10) . . ?
O25 Tb6 O19 77.74(11) . . ?
O37 Tb6 O19 93.71(10) . . ?
O18 Tb6 O19 125.00(11) . . ?
O38 Tb6 O19 136.85(10) . . ?
O9 Tb6 O19 84.99(10) . . ?
O25 Tb6 N14 78.57(12) . . ?
O37 Tb6 N14 150.51(11) . . ?
O18 Tb6 N14 62.69(12) . . ?
O38 Tb6 N14 138.20(11) . . ?
O9 Tb6 N14 75.36(11) . . ?
O19 Tb6 N14 62.31(11) . . ?
O25 Tb6 O2W 70.68(10) . . ?
O37 Tb6 O2W 66.15(10) . . ?
O18 Tb6 O2W 72.00(10) . . ?
O38 Tb6 O2W 65.74(10) . . ?
O9 Tb6 O2W 129.95(10) . . ?
O19 Tb6 O2W 144.84(10) . . ?
N14 Tb6 O2W 123.49(11) . . ?
O25 Tb6 O35 124.52(10) . . ?
O37 Tb6 O35 64.58(10) . . ?
O18 Tb6 O35 143.01(10) . . ?
O38 Tb6 O35 72.45(10) . . ?
O9 Tb6 O35 62.94(10) . . ?
O19 Tb6 O35 64.63(10) . . ?
N14 Tb6 O35 113.56(11) . . ?
O2W Tb6 O35 122.95(10) . . ?
O29 Tb7 O38 79.63(11) . . ?
O29 Tb7 O37 133.41(11) . . ?
O38 Tb7 O37 70.95(10) . . ?
O29 Tb7 O23 90.71(11) . . ?
O38 Tb7 O23 138.39(11) . . ?
O37 Tb7 O23 88.29(10) . . ?
O29 Tb7 O16 153.46(11) . . ?
O38 Tb7 O16 120.60(10) . . ?
O37 Tb7 O16 72.60(10) . . ?
O23 Tb7 O16 84.19(10) . . ?
O29 Tb7 O22 78.85(11) . . ?
O38 Tb7 O22 91.96(10) . . ?
O37 Tb7 O22 135.82(10) . . ?
O23 Tb7 O22 125.99(10) . . ?
O16 Tb7 O22 83.18(10) . . ?
O29 Tb7 N17 79.60(12) . . ?
O38 Tb7 N17 150.18(11) . . ?
O37 Tb7 N17 138.27(11) . . ?
O23 Tb7 N17 62.88(11) . . ?
O16 Tb7 N17 74.89(11) . . ?
O22 Tb7 N17 63.13(11) . . ?
O29 Tb7 O2W 69.54(10) . . ?
O38 Tb7 O2W 65.72(10) . . ?
O37 Tb7 O2W 65.72(10) . . ?
O23 Tb7 O2W 72.94(10) . . ?
O16 Tb7 O2W 132.42(10) . . ?
O22 Tb7 O2W 143.72(10) . . ?
N17 Tb7 O2W 125.01(11) . . ?
O29 Tb7 O36 124.56(10) . . ?
O38 Tb7 O36 63.26(10) . . ?
O37 Tb7 O36 72.15(10) . . ?
O23 Tb7 O36 144.24(9) . . ?
O16 Tb7 O36 61.75(9) . . ?
O22 Tb7 O36 63.84(9) . . ?
N17 Tb7 O36 113.48(11) . . ?
O2W Tb7 O36 121.50(9) . . ?
O29 Tb7 H36X 116.4 . . ?
O38 Tb7 H36X 72.2 . . ?
O37 Tb7 H36X 88.3 . . ?
O23 Tb7 H36X 144.8 . . ?
O16 Tb7 H36X 61.4 . . ?
O22 Tb7 H36X 47.6 . . ?
N17 Tb7 H36X 98.5 . . ?
O2W Tb7 H36X 135.7 . . ?
O36 Tb7 H36X 16.7 . . ?
O24 Tb8 O17 108.66(12) . . ?
O24 Tb8 O27 154.76(12) . . ?
O17 Tb8 O27 86.01(12) . . ?
O24 Tb8 O31 85.07(12) . . ?
O17 Tb8 O31 157.48(12) . . ?
O27 Tb8 O31 88.29(12) . . ?
O24 Tb8 O26 75.50(11) . . ?
O17 Tb8 O26 87.09(12) . . ?
O27 Tb8 O26 126.97(12) . . ?
O31 Tb8 O26 79.03(12) . . ?
O24 Tb8 O30 84.05(12) . . ?
O17 Tb8 O30 74.36(11) . . ?
O27 Tb8 O30 80.26(12) . . ?
O31 Tb8 O30 126.00(12) . . ?
O26 Tb8 O30 146.35(11) . . ?
O24 Tb8 N20 137.64(13) . . ?
O17 Tb8 N20 78.85(13) . . ?
O27 Tb8 N20 64.00(13) . . ?
O31 Tb8 N20 79.07(13) . . ?
O26 Tb8 N20 63.08(13) . . ?
O30 Tb8 N20 136.41(13) . . ?
O24 Tb8 N23 79.90(12) . . ?
O17 Tb8 N23 135.61(13) . . ?
O27 Tb8 N23 75.40(12) . . ?
O31 Tb8 N23 62.96(13) . . ?
O26 Tb8 N23 136.07(12) . . ?
O30 Tb8 N23 63.07(12) . . ?
N20 Tb8 N23 124.52(13) . . ?
O1 C1 C2 124.6(4) . . ?
O1 C1 C6 118.3(4) . . ?
C2 C1 C6 117.1(5) . . ?
C3 C2 C1 120.9(5) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 122.8(5) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 118.5(5) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C1 121.9(5) . . ?
C5 C6 N1 124.1(5) . . ?
C1 C6 N1 113.8(4) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 121.3(4) . . ?
N1 C8 C7 120.4(4) . . ?
C9 C8 C7 118.3(5) . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
O2 C10 C9 126.3(5) . . ?
O2 C10 C11 112.9(4) . . ?
C9 C10 C11 120.9(4) . . ?
N2 C11 C12 120.2(4) . . ?
N2 C11 C10 115.3(4) . . ?
C12 C11 C10 124.5(5) . . ?
C13 C12 C11 118.2(5) . . ?
C13 C12 H12K 120.9 . . ?
C11 C12 H12K 120.9 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 117.9(5) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
N2 C15 C14 122.1(4) . . ?
N2 C15 C16 114.8(4) . . ?
C14 C15 C16 123.0(5) . . ?
O3 C16 C17 120.4(5) . . ?
O3 C16 C15 114.9(4) . . ?
C17 C16 C15 124.7(5) . . ?
C16 C17 C18 127.0(5) . . ?
C16 C17 H17 116.5 . . ?
C18 C17 H17 116.5 . . ?
N3 C18 C17 120.1(4) . . ?
N3 C18 C19 119.2(4) . . ?
C17 C18 C19 120.7(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 119.9(5) . . ?
C21 C20 N3 122.5(5) . . ?
C25 C20 N3 117.5(5) . . ?
C20 C21 C22 119.8(6) . . ?
C20 C21 H21K 120.1 . . ?
C22 C21 H21K 120.1 . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22K 120.0 . . ?
C21 C22 H22K 120.0 . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C25 C24 C23 122.3(6) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
O4 C25 C24 124.7(5) . . ?
O4 C25 C20 116.2(5) . . ?
C24 C25 C20 119.1(5) . . ?
C31 C26 O5 117.7(5) . . ?
C31 C26 C27 121.3(6) . . ?
O5 C26 C27 121.0(6) . . ?
C28 C27 C26 116.1(7) . . ?
C28 C27 H27 122.0 . . ?
C26 C27 H27 122.0 . . ?
C27 C28 C29 123.0(7) . . ?
C27 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C28 C29 C30 119.0(7) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C31 C30 C29 119.6(7) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C26 120.9(6) . . ?
C30 C31 N4 118.0(5) . . ?
C26 C31 N4 120.9(5) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C34 119.7(5) . . ?
N4 C33 C32 118.5(5) . . ?
C34 C33 C32 121.8(5) . . ?
C35 C34 C33 123.8(5) . . ?
C35 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
O6 C35 C34 121.5(5) . . ?
O6 C35 C36 116.6(4) . . ?
C34 C35 C36 121.8(4) . . ?
N5 C36 C37 122.6(4) . . ?
N5 C36 C35 111.5(4) . . ?
C37 C36 C35 125.7(5) . . ?
C36 C37 C38 119.4(5) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 117.7(5) . . ?
C39 C38 H38 121.2 . . ?
C37 C38 H38 121.2 . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
N5 C40 C39 121.0(5) . . ?
N5 C40 C41 114.4(4) . . ?
C39 C40 C41 124.6(5) . . ?
O7 C41 C42 122.4(5) . . ?
O7 C41 C40 114.8(4) . . ?
C42 C41 C40 122.7(4) . . ?
C41 C42 C43 124.2(5) . . ?
C41 C42 H42 117.9 . . ?
C43 C42 H42 117.9 . . ?
N6 C43 C42 118.0(4) . . ?
N6 C43 C44 122.1(5) . . ?
C42 C43 C44 119.9(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N6 124.3(5) . . ?
C46 C45 C50 121.3(5) . . ?
N6 C45 C50 113.6(4) . . ?
C45 C46 C47 118.4(6) . . ?
C45 C46 H46 120.8 . . ?
C47 C46 H46 120.8 . . ?
C48 C47 C46 121.9(6) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C49 C48 C47 118.8(6) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C48 C49 C50 123.7(6) . . ?
C48 C49 H49 118.1 . . ?
C50 C49 H49 118.1 . . ?
O8 C50 C49 124.2(5) . . ?
O8 C50 C45 120.0(4) . . ?
C49 C50 C45 115.7(5) . . ?
O9 C51 C56 119.6(5) . . ?
O9 C51 C52 122.3(5) . . ?
C56 C51 C52 118.1(5) . . ?
C53 C52 C51 120.9(6) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 119.6(6) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 120.5(5) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 120.4(5) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.1(5) . . ?
C55 C56 N7 123.6(5) . . ?
C51 C56 N7 116.2(4) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N7 C58 C59 121.6(5) . . ?
N7 C58 C57 118.3(5) . . ?
C59 C58 C57 120.1(5) . . ?
C60 C59 C58 124.7(5) . . ?
C60 C59 H59 117.6 . . ?
C58 C59 H59 117.6 . . ?
O10 C60 C59 125.0(5) . . ?
O10 C60 C61 113.5(4) . . ?
C59 C60 C61 121.4(5) . . ?
N8 C61 C62 123.8(4) . . ?
N8 C61 C60 114.5(4) . . ?
C62 C61 C60 121.6(5) . . ?
C63 C62 C61 117.2(5) . . ?
C63 C62 H62 121.4 . . ?
C61 C62 H62 121.4 . . ?
C64 C63 C62 119.1(5) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C63 C64 C65 120.6(5) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
N8 C65 C64 119.5(5) . . ?
N8 C65 C66 113.4(4) . . ?
C64 C65 C66 127.0(5) . . ?
O11 C66 C67 121.8(5) . . ?
O11 C66 C65 116.2(4) . . ?
C67 C66 C65 121.9(4) . . ?
C68 C67 C66 123.6(5) . . ?
C68 C67 H67 118.2 . . ?
C66 C67 H67 118.2 . . ?
N9 C68 C67 121.0(4) . . ?
N9 C68 C69 118.5(5) . . ?
C67 C68 C69 120.4(5) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C75 121.1(5) . . ?
C71 C70 N9 125.1(5) . . ?
C75 C70 N9 113.8(4) . . ?
C70 C71 C72 119.8(6) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C71 C72 C73 119.8(6) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C74 C73 C72 120.5(6) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 120.3(5) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
O12 C75 C74 123.6(4) . . ?
O12 C75 C70 118.0(4) . . ?
C74 C75 C70 118.4(5) . . ?
O13 C76 C77 123.4(4) . . ?
O13 C76 C81 118.8(4) . . ?
C77 C76 C81 117.7(5) . . ?
C78 C77 C76 122.0(5) . . ?
C78 C77 H77 119.0 . . ?
C76 C77 H77 119.0 . . ?
C77 C78 C79 119.1(5) . . ?
C77 C78 H78 120.4 . . ?
C79 C78 H78 120.4 . . ?
C80 C79 C78 121.8(5) . . ?
C80 C79 H79 119.1 . . ?
C78 C79 H79 119.1 . . ?
C79 C80 C81 119.8(5) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 H80 120.1 . . ?
C80 C81 N10 125.3(4) . . ?
C80 C81 C76 119.5(5) . . ?
N10 C81 C76 115.0(4) . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N10 C83 C84 119.3(4) . . ?
N10 C83 C82 120.6(4) . . ?
C84 C83 C82 120.1(5) . . ?
C83 C84 C85 124.5(5) . . ?
C83 C84 H84 117.7 . . ?
C85 C84 H84 117.7 . . ?
O14 C85 C84 124.9(5) . . ?
O14 C85 C86 116.0(4) . . ?
C84 C85 C86 119.0(5) . . ?
N11 C86 C87 120.4(4) . . ?
N11 C86 C85 112.8(4) . . ?
C87 C86 C85 126.6(5) . . ?
C88 C87 C86 119.8(5) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
C87 C88 C89 118.6(5) . . ?
C87 C88 H88 120.7 . . ?
C89 C88 H88 120.7 . . ?
C88 C89 C90 119.2(5) . . ?
C88 C89 H89 120.4 . . ?
C90 C89 H89 120.4 . . ?
N11 C90 C89 121.8(4) . . ?
N11 C90 C91 115.8(4) . . ?
C89 C90 C91 122.4(5) . . ?
C92 C91 O15 123.2(4) . . ?
C92 C91 C90 123.9(5) . . ?
O15 C91 C90 112.9(4) . . ?
C91 C92 C93 127.8(5) . . ?
C91 C92 H92 116.1 . . ?
C93 C92 H92 116.1 . . ?
C92 C93 N12 120.7(4) . . ?
C92 C93 C94 119.7(5) . . ?
N12 C93 C94 119.6(4) . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
H94B C94 H94A 109.5 . . ?
H94C C94 H94A 109.5 . . ?
C96 C95 C100 120.0 . . ?
C96 C95 N12 121.9(2) . . ?
C100 C95 N12 118.1(2) . . ?
C95 C96 C97 120.0 . . ?
C95 C96 H96 122.9 . . ?
C97 C96 H96 116.8 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C98 C99 C100 120.0 . . ?
C98 C99 H99 120.0 . . ?
C100 C99 H99 120.0 . . ?
O16 C100 C99 120.7(2) . . ?
O16 C100 C95 119.1(2) . . ?
C99 C100 C95 120.0 . . ?
O17 C101 C102 122.3(2) . . ?
O17 C101 C106 117.6(2) . . ?
C102 C101 C106 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
N13 C106 C105 123.1(2) . . ?
N13 C106 C101 116.9(2) . . ?
C105 C106 C101 120.0 . . ?
C108 C107 H10A 109.5 . . ?
C108 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C108 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
N13 C108 C109 118.4(5) . . ?
N13 C108 C107 121.6(5) . . ?
C109 C108 C107 120.0(5) . . ?
C110 C109 C108 124.7(5) . . ?
C110 C109 H109 117.7 . . ?
C108 C109 H109 117.7 . . ?
O18 C110 C109 122.0(4) . . ?
O18 C110 C111 116.3(4) . . ?
C109 C110 C111 121.7(5) . . ?
N14 C111 C112 119.9(5) . . ?
N14 C111 C110 114.0(4) . . ?
C112 C111 C110 126.1(5) . . ?
C113 C112 C111 120.4(6) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C112 C113 C114 118.0(6) . . ?
C112 C113 H113 121.0 . . ?
C114 C113 H113 121.0 . . ?
C115 C114 C113 118.3(5) . . ?
C115 C114 H114 120.9 . . ?
C113 C114 H114 120.9 . . ?
N14 C115 C114 123.2(5) . . ?
N14 C115 C116 113.1(4) . . ?
C114 C115 C116 123.7(5) . . ?
O19 C116 C117 123.0(5) . . ?
O19 C116 C115 117.1(4) . . ?
C117 C116 C115 119.8(4) . . ?
C118 C117 C116 125.2(5) . . ?
C118 C117 H117 117.4 . . ?
C116 C117 H117 117.4 . . ?
N15 C118 C117 121.0(4) . . ?
N15 C118 C119 120.0(5) . . ?
C117 C118 C119 118.9(5) . . ?
C118 C119 H11A 109.5 . . ?
C118 C119 H11B 109.5 . . ?
H11A C119 H11B 109.5 . . ?
C118 C119 H11C 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C121 C120 C125 121.7(5) . . ?
C121 C120 N15 124.3(5) . . ?
C125 C120 N15 113.8(4) . . ?
C120 C121 C122 119.4(5) . . ?
C120 C121 H121 120.3 . . ?
C122 C121 H121 120.3 . . ?
C121 C122 C123 121.6(5) . . ?
C121 C122 H122 119.2 . . ?
C123 C122 H122 119.2 . . ?
C124 C123 C122 119.7(5) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
C123 C124 C125 119.4(5) . . ?
C123 C124 H124 120.3 . . ?
C125 C124 H124 120.3 . . ?
O20 C125 C120 121.9(5) . . ?
O20 C125 C124 120.0(4) . . ?
C120 C125 C124 118.0(4) . . ?
O21 C126 C127 123.5(4) . . ?
O21 C126 C131 119.7(4) . . ?
C127 C126 C131 116.8(4) . . ?
C128 C127 C126 121.6(5) . . ?
C128 C127 H127 119.2 . . ?
C126 C127 H127 119.2 . . ?
C127 C128 C129 122.4(5) . . ?
C127 C128 H128 118.8 . . ?
C129 C128 H128 118.8 . . ?
C130 C129 C128 115.2(5) . . ?
C130 C129 H129 122.4 . . ?
C128 C129 H129 122.4 . . ?
C131 C130 C129 123.9(5) . . ?
C131 C130 H130 118.0 . . ?
C129 C130 H130 118.0 . . ?
C130 C131 N16 124.8(4) . . ?
C130 C131 C126 119.6(5) . . ?
N16 C131 C126 115.3(4) . . ?
C133 C132 H13A 109.5 . . ?
C133 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C133 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
N16 C133 C134 119.7(4) . . ?
N16 C133 C132 122.7(4) . . ?
C134 C133 C132 117.6(4) . . ?
C135 C134 C133 125.0(5) . . ?
C135 C134 H134 117.5 . . ?
C133 C134 H134 117.5 . . ?
O22 C135 C134 123.7(4) . . ?
O22 C135 C136 115.4(4) . . ?
C134 C135 C136 120.8(4) . . ?
N17 C136 C137 124.2(5) . . ?
N17 C136 C135 112.6(4) . . ?
C137 C136 C135 123.2(5) . . ?
C136 C137 C138 116.2(5) . . ?
C136 C137 H137 121.9 . . ?
C138 C137 H137 121.9 . . ?
C139 C138 C137 121.8(5) . . ?
C139 C138 H138 119.1 . . ?
C137 C138 H138 119.1 . . ?
C138 C139 C140 117.3(5) . . ?
C138 C139 H139 121.4 . . ?
C140 C139 H139 121.4 . . ?
N17 C140 C139 122.2(4) . . ?
N17 C140 C141 112.1(4) . . ?
C139 C140 C141 125.6(4) . . ?
O23 C141 C142 122.9(4) . . ?
O23 C141 C140 116.9(4) . . ?
C142 C141 C140 120.1(4) . . ?
C141 C142 C143 124.1(5) . . ?
C141 C142 H142 118.0 . . ?
C143 C142 H142 118.0 . . ?
N18 C143 C142 120.2(4) . . ?
N18 C143 C144 120.2(4) . . ?
C142 C143 C144 119.6(5) . . ?
C143 C144 H14A 109.5 . . ?
C143 C144 H14B 109.5 . . ?
H14A C144 H14B 109.5 . . ?
C143 C144 H14C 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C146 C145 N18 123.7(4) . . ?
C146 C145 C150 120.9(5) . . ?
N18 C145 C150 115.3(4) . . ?
C147 C146 C145 121.5(5) . . ?
C147 C146 H146 119.2 . . ?
C145 C146 H146 119.2 . . ?
C146 C147 C148 118.8(5) . . ?
C146 C147 H147 120.6 . . ?
C148 C147 H147 120.6 . . ?
C149 C148 C147 120.9(5) . . ?
C149 C148 H148 119.6 . . ?
C147 C148 H148 119.6 . . ?
C148 C149 C150 121.9(5) . . ?
C148 C149 H149 119.0 . . ?
C150 C149 H149 119.0 . . ?
O24 C150 C145 120.4(4) . . ?
O24 C150 C149 123.5(4) . . ?
C145 C150 C149 116.0(4) . . ?
O25 C151 C152 126.8(5) . . ?
O25 C151 C156 118.0(4) . . ?
C152 C151 C156 115.2(5) . . ?
C153 C152 C151 122.8(6) . . ?
C153 C152 H152 118.6 . . ?
C151 C152 H152 118.6 . . ?
C152 C153 C154 121.7(6) . . ?
C152 C153 H153 119.2 . . ?
C154 C153 H153 119.2 . . ?
C153 C154 C155 121.1(5) . . ?
C153 C154 H154 119.5 . . ?
C155 C154 H154 119.5 . . ?
C154 C155 C156 118.1(6) . . ?
C154 C155 H155 120.9 . . ?
C156 C155 H155 120.9 . . ?
C155 C156 N19 124.8(5) . . ?
C155 C156 C151 121.1(5) . . ?
N19 C156 C151 114.0(4) . . ?
C158 C157 H15A 109.5 . . ?
C158 C157 H15B 109.5 . . ?
H15A C157 H15B 109.5 . . ?
C158 C157 H15C 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
N19 C158 C159 121.3(5) . . ?
N19 C158 C157 119.6(5) . . ?
C159 C158 C157 119.1(5) . . ?
C158 C159 C160 124.4(5) . . ?
C158 C159 H159 117.8 . . ?
C160 C159 H159 117.8 . . ?
O26 C160 C159 121.4(5) . . ?
O26 C160 C161 115.3(5) . . ?
C159 C160 C161 123.2(5) . . ?
C162 C161 N20 122.6(5) . . ?
C162 C161 C160 125.2(5) . . ?
N20 C161 C160 112.2(4) . . ?
C161 C162 C163 118.8(6) . . ?
C161 C162 H162 120.6 . . ?
C163 C162 H162 120.6 . . ?
C162 C163 C164 120.6(6) . . ?
C162 C163 H163 119.7 . . ?
C164 C163 H163 119.7 . . ?
C163 C164 C165 118.5(6) . . ?
C163 C164 H164 120.7 . . ?
C165 C164 H164 120.7 . . ?
N20 C165 C164 120.2(5) . . ?
N20 C165 C166 111.7(4) . . ?
C164 C165 C166 127.8(5) . . ?
O27 C166 C167 120.3(5) . . ?
O27 C166 C165 117.3(4) . . ?
C167 C166 C165 122.4(5) . . ?
C166 C167 C168 125.3(6) . . ?
C166 C167 H167 117.4 . . ?
C168 C167 H167 117.4 . . ?
N21 C168 C167 119.6(5) . . ?
N21 C168 C169 121.7(5) . . ?
C167 C168 C169 118.6(6) . . ?
C168 C169 H16A 109.5 . . ?
C168 C169 H16B 109.5 . . ?
H16A C169 H16B 109.5 . . ?
C168 C169 H16C 109.5 . . ?
H16A C169 H16C 109.5 . . ?
H16B C169 H16C 109.5 . . ?
C175 C170 C171 121.1(7) . . ?
C175 C170 N21 117.6(6) . . ?
C171 C170 N21 121.1(6) . . ?
C172 C171 C170 119.5(7) . . ?
C172 C171 H171 120.2 . . ?
C170 C171 H171 120.2 . . ?
C171 C172 C173 118.3(8) . . ?
C171 C172 H172 120.8 . . ?
C173 C172 H172 120.8 . . ?
C174 C173 C172 122.4(8) . . ?
C174 C173 H173 118.8 . . ?
C172 C173 H173 118.8 . . ?
C175 C174 C173 120.4(8) . . ?
C175 C174 H174 119.8 . . ?
C173 C174 H174 119.8 . . ?
O28 C175 C174 120.4(7) . . ?
O28 C175 C170 121.0(6) . . ?
C174 C175 C170 118.3(8) . . ?
O29 C176 C177 124.3(4) . . ?
O29 C176 C181 119.3(4) . . ?
C177 C176 C181 116.4(4) . . ?
C178 C177 C176 122.1(5) . . ?
C178 C177 H177 118.9 . . ?
C176 C177 H177 118.9 . . ?
C177 C178 C179 121.7(6) . . ?
C177 C178 H178 119.2 . . ?
C179 C178 H178 119.2 . . ?
C178 C179 C180 116.8(5) . . ?
C178 C179 H179 121.6 . . ?
C180 C179 H179 121.6 . . ?
C181 C180 C179 121.9(5) . . ?
C181 C180 H180 119.1 . . ?
C179 C180 H180 119.1 . . ?
C180 C181 N22 124.1(5) . . ?
C180 C181 C176 120.8(5) . . ?
N22 C181 C176 113.8(4) . . ?
C183 C182 H18A 109.5 . . ?
C183 C182 H18B 109.5 . . ?
H18A C182 H18B 109.5 . . ?
C183 C182 H18C 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
N22 C183 C184 121.2(4) . . ?
N22 C183 C182 120.6(4) . . ?
C184 C183 C182 118.2(5) . . ?
C185 C184 C183 123.5(5) . . ?
C185 C184 H184 118.3 . . ?
C183 C184 H184 118.3 . . ?
O30 C185 C184 123.3(5) . . ?
O30 C185 C186 113.0(5) . . ?
C184 C185 C186 123.7(5) . . ?
C187 C186 N23 121.7(5) . . ?
C187 C186 C185 123.3(5) . . ?
N23 C186 C185 115.0(4) . . ?
C186 C187 C188 118.6(6) . . ?
C186 C187 H187 120.7 . . ?
C188 C187 H187 120.7 . . ?
C187 C188 C189 119.5(6) . . ?
C187 C188 H188 120.2 . . ?
C189 C188 H188 120.2 . . ?
C190 C189 C188 118.8(5) . . ?
C190 C189 H189 120.6 . . ?
C188 C189 H189 120.6 . . ?
N23 C190 C189 122.3(5) . . ?
N23 C190 C191 112.3(4) . . ?
C189 C190 C191 125.4(5) . . ?
O31 C191 C192 121.4(5) . . ?
O31 C191 C190 116.9(4) . . ?
C192 C191 C190 121.7(5) . . ?
C191 C192 C193 125.5(5) . . ?
C191 C192 H192 117.3 . . ?
C193 C192 H192 117.3 . . ?
N24 C193 C192 120.9(5) . . ?
N24 C193 C194 120.5(5) . . ?
C192 C193 C194 118.4(5) . . ?
C193 C194 H19D 109.5 . . ?
C193 C194 H19E 109.5 . . ?
H19D C194 H19E 109.5 . . ?
C193 C194 H19F 109.5 . . ?
H19D C194 H19F 109.5 . . ?
H19E C194 H19F 109.5 . . ?
N24 C195 C196 123.4(6) . . ?
N24 C195 C200 116.6(6) . . ?
C196 C195 C200 120.0 . . ?
C195 C196 C197 120.0 . . ?
C195 C196 H196 120.0 . . ?
C197 C196 H196 120.0 . . ?
C198 C197 C196 120.0 . . ?
C198 C197 H197 120.0 . . ?
C196 C197 H197 120.0 . . ?
C199 C198 C197 120.0 . . ?
C199 C198 H198 120.0 . . ?
C197 C198 H198 120.0 . . ?
C198 C199 C200 120.0 . . ?
C198 C199 H199 120.0 . . ?
C200 C199 H199 120.0 . . ?
O32 C200 C199 123.3(6) . . ?
O32 C200 C195 116.7(6) . . ?
C199 C200 C195 120.0 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
O39 C202 C203 126.6(5) . . ?
O39 C202 C201 110.8(5) . . ?
C203 C202 C201 122.5(5) . . ?
C204 C203 C202 124.6(5) . . ?
C204 C203 H203 117.7 . . ?
C202 C203 H203 117.7 . . ?
O40 C204 C203 126.2(5) . . ?
O40 C204 C205 114.1(5) . . ?
C203 C204 C205 119.5(5) . . ?
C204 C205 H20D 109.5 . . ?
C204 C205 H20E 109.5 . . ?
H20D C205 H20E 109.5 . . ?
C204 C205 H20F 109.5 . . ?
H20D C205 H20F 109.5 . . ?
H20E C205 H20F 109.5 . . ?
C207 C206 H20G 109.5 . . ?
C207 C206 H20H 109.5 . . ?
H20G C206 H20H 109.5 . . ?
C207 C206 H20I 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
O41 C207 C208 125.0(5) . . ?
O41 C207 C206 114.3(5) . . ?
C208 C207 C206 120.7(5) . . ?
C207 C208 C209 125.5(5) . . ?
C207 C208 H208 117.2 . . ?
C209 C208 H208 117.2 . . ?
O42 C209 C208 125.5(5) . . ?
O42 C209 C210 113.4(5) . . ?
C208 C209 C210 121.0(5) . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
O46 Cl1 O43 119.7(4) . . ?
O46 Cl1 O44 111.0(4) . . ?
O43 Cl1 O44 115.4(4) . . ?
O46 Cl1 O45 106.5(5) . . ?
O43 Cl1 O45 102.6(4) . . ?
O44 Cl1 O45 98.4(4) . . ?
O48 Cl2 O50 110.7(3) . . ?
O48 Cl2 O49 110.4(3) . . ?
O50 Cl2 O49 112.2(2) . . ?
O48 Cl2 O47 101.0(3) . . ?
O50 Cl2 O47 109.0(3) . . ?
O49 Cl2 O47 113.0(3) . . ?
O51 Cl3 O54 105.8(4) . . ?
O51 Cl3 O53 110.8(4) . . ?
O54 Cl3 O53 121.2(4) . . ?
O51 Cl3 O52 110.2(4) . . ?
O54 Cl3 O52 108.7(4) . . ?
O53 Cl3 O52 99.9(4) . . ?
O56 Cl4 O58 113.4(5) . . ?
O56 Cl4 O55 96.1(5) . . ?
O58 Cl4 O55 123.0(5) . . ?
O56 Cl4 O57 132.0(5) . . ?
O58 Cl4 O57 98.3(5) . . ?
O55 Cl4 O57 95.4(5) . . ?
C8 N1 C6 133.4(3) . . ?
C8 N1 H1 113.3 . . ?
C6 N1 H1 113.3 . . ?
C15 N2 C11 121.9(3) . . ?
C15 N2 Tb1 119.3(2) . . ?
C11 N2 Tb1 118.7(2) . . ?
C18 N3 C20 127.4(3) . . ?
C18 N3 H3A 105.5 . . ?
C20 N3 H3A 105.8 . . ?
C33 N4 C31 128.7(3) . . ?
C33 N4 H4A 115.7 . . ?
C31 N4 H4A 115.7 . . ?
C40 N5 C36 119.4(3) . . ?
C40 N5 Tb1 119.5(2) . . ?
C36 N5 Tb1 120.9(2) . . ?
C43 N6 C45 131.9(3) . . ?
C43 N6 H6 114.0 . . ?
C45 N6 H6 114.0 . . ?
C58 N7 C56 133.7(3) . . ?
C58 N7 H7 113.2 . . ?
C56 N7 H7 113.2 . . ?
C61 N8 C65 119.6(3) . . ?
C61 N8 Tb2 121.1(2) . . ?
C65 N8 Tb2 119.3(2) . . ?
C68 N9 C70 133.4(3) . . ?
C68 N9 H9A 113.3 . . ?
C70 N9 H9A 113.3 . . ?
C83 N10 C81 132.0(3) . . ?
C83 N10 H10 114.0 . . ?
C81 N10 H10 114.0 . . ?
C90 N11 C86 120.3(3) . . ?
C90 N11 Tb3 120.0(2) . . ?
C86 N11 Tb3 119.8(2) . . ?
C93 N12 C95 134.2(3) . . ?
C93 N12 H12A 112.9 . . ?
C95 N12 H12A 112.9 . . ?
C108 N13 C106 133.1(3) . . ?
C108 N13 H13D 113.5 . . ?
C106 N13 H13D 113.5 . . ?
C115 N14 C111 120.1(3) . . ?
C115 N14 Tb6 120.6(2) . . ?
C111 N14 Tb6 119.3(2) . . ?
C118 N15 C120 132.4(3) . . ?
C118 N15 H15 113.8 . . ?
C120 N15 H15 113.8 . . ?
C133 N16 C131 128.1(3) . . ?
C133 N16 H16 115.9 . . ?
C131 N16 H16 115.9 . . ?
C136 N17 C140 118.3(3) . . ?
C136 N17 Tb7 121.0(2) . . ?
C140 N17 Tb7 120.5(2) . . ?
C143 N18 C145 134.1(3) . . ?
C143 N18 H18 113.0 . . ?
C145 N18 H18 113.0 . . ?
C158 N19 C156 134.8(3) . . ?
C158 N19 H19 112.6 . . ?
C156 N19 H19 112.6 . . ?
C165 N20 C161 119.2(3) . . ?
C165 N20 Tb8 119.7(3) . . ?
C161 N20 Tb8 120.8(2) . . ?
C168 N21 C170 125.9(3) . . ?
C168 N21 H21D 117.1 . . ?
C170 N21 H21D 117.1 . . ?
C183 N22 C181 131.4(3) . . ?
C183 N22 H22A 114.3 . . ?
C181 N22 H22A 114.3 . . ?
C190 N23 C186 118.9(3) . . ?
C190 N23 Tb8 121.2(2) . . ?
C186 N23 Tb8 119.8(2) . . ?
C193 N24 C195 124.6(4) . . ?
C193 N24 H24A 103.5 . . ?
C195 N24 H24A 107.1 . . ?
C1 O1 Tb2 137.7(2) . . ?
C10 O2 Tb1 127.3(2) . . ?
C16 O3 Tb1 126.0(2) . . ?
C25 O4 H4X 108.8 . . ?
C26 O5 H5D 109.3 . . ?
C35 O6 Tb1 127.0(2) . . ?
C41 O7 Tb1 127.6(2) . . ?
C50 O8 Tb3 137.9(2) . . ?
C51 O9 Tb6 132.8(2) . . ?
C51 O9 Tb5 122.7(2) . . ?
Tb6 O9 Tb5 96.84(10) . . ?
C60 O10 Tb2 126.6(2) . . ?
C66 O11 Tb2 127.2(2) . . ?
C75 O12 Tb1 137.2(2) . . ?
C76 O13 Tb1 132.4(2) . . ?
C85 O14 Tb3 127.3(2) . . ?
C91 O15 Tb3 125.9(2) . . ?
C100 O16 Tb7 132.21(18) . . ?
C100 O16 Tb4 124.32(17) . . ?
Tb7 O16 Tb4 96.60(11) . . ?
C101 O17 Tb8 143.6(2) . . ?
C110 O18 Tb6 126.8(2) . . ?
C116 O19 Tb6 124.8(2) . . ?
C125 O20 Tb2 128.9(2) . . ?
C125 O20 Tb4 125.7(2) . . ?
Tb2 O20 Tb4 96.92(11) . . ?
C126 O21 Tb3 132.5(2) . . ?
C126 O21 Tb5 124.3(2) . . ?
Tb3 O21 Tb5 96.45(10) . . ?
C135 O22 Tb7 126.5(2) . . ?
C141 O23 Tb7 126.9(2) . . ?
C150 O24 Tb8 134.6(2) . . ?
C151 O25 Tb6 136.6(2) . . ?
C160 O26 Tb8 126.8(3) . . ?
C166 O27 Tb8 123.4(3) . . ?
C175 O28 H28X 105.0 . . ?
C176 O29 Tb7 137.6(2) . . ?
C185 O30 Tb8 128.6(2) . . ?
C191 O31 Tb8 125.8(2) . . ?
C200 O32 H32G 120.9 . . ?
Tb2 O33 Tb3 103.77(11) . . ?
Tb2 O33 Tb4 100.11(12) . . ?
Tb3 O33 Tb4 120.93(13) . . ?
Tb2 O33 H33 110.3 . . ?
Tb3 O33 H33 110.3 . . ?
Tb4 O33 H33 110.3 . . ?
Tb2 O34 Tb3 103.83(12) . . ?
Tb2 O34 Tb5 119.56(13) . . ?
Tb3 O34 Tb5 100.20(11) . . ?
Tb2 O34 H34A 110.8 . . ?
Tb3 O34 H34A 110.8 . . ?
Tb5 O34 H34A 110.8 . . ?
Tb4 O35 Tb5 111.91(13) . . ?
Tb4 O35 Tb6 105.58(12) . . ?
Tb5 O35 Tb6 89.54(11) . . ?
Tb4 O35 Tb2 86.95(11) . . ?
Tb5 O35 Tb2 102.08(12) . . ?
Tb6 O35 Tb2 158.52(13) . . ?
Tb4 O35 H35X 124.1 . . ?
Tb5 O35 H35X 118.1 . . ?
Tb6 O35 H35X 98.4 . . ?
Tb2 O35 H35X 60.2 . . ?
Tb5 O36 Tb4 113.66(13) . . ?
Tb5 O36 Tb7 103.73(12) . . ?
Tb4 O36 Tb7 87.84(11) . . ?
Tb5 O36 H36X 117.2 . . ?
Tb4 O36 H36X 124.6 . . ?
Tb7 O36 H36X 60.4 . . ?
Tb6 O37 Tb7 104.17(11) . . ?
Tb6 O37 Tb4 118.69(12) . . ?
Tb7 O37 Tb4 99.43(10) . . ?
Tb6 O37 H37X 105.1 . . ?
Tb7 O37 H37X 115.0 . . ?
Tb4 O37 H37X 114.3 . . ?
Tb7 O38 Tb5 120.21(13) . . ?
Tb7 O38 Tb6 103.49(11) . . ?
Tb5 O38 Tb6 99.48(11) . . ?
Tb7 O38 H38A 110.9 . . ?
Tb5 O38 H38A 110.9 . . ?
Tb6 O38 H38A 110.9 . . ?
C202 O39 Tb5 134.2(3) . . ?
C204 O40 Tb5 134.2(3) . . ?
C207 O41 Tb4 134.2(3) . . ?
C209 O42 Tb4 134.9(3) . . ?
Tb2 O1W Tb3 90.35(9) . . ?
Tb2 O1W H11 113.5 . . ?
Tb3 O1W H11 112.9 . . ?
Tb2 O1W H12 113.8 . . ?
Tb3 O1W H12 113.8 . . ?
H11 O1W H12 111.1 . . ?
Tb6 O2W Tb7 90.11(9) . . ?
Tb6 O2W H21 113.5 . . ?
Tb7 O2W H21 113.2 . . ?
Tb6 O2W H22 114.1 . . ?
Tb7 O2W H22 113.5 . . ?
H21 O2W H22 111.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -178.4(5) . . . . ?
C6 C1 C2 C3 -0.5(8) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C3 C4 C5 C6 0.9(9) . . . . ?
C4 C5 C6 C1 -1.7(9) . . . . ?
C4 C5 C6 N1 -175.4(5) . . . . ?
O1 C1 C6 C5 179.5(5) . . . . ?
C2 C1 C6 C5 1.5(8) . . . . ?
O1 C1 C6 N1 -6.2(6) . . . . ?
C2 C1 C6 N1 175.8(4) . . . . ?
N1 C8 C9 C10 -5.1(7) . . . . ?
C7 C8 C9 C10 176.9(5) . . . . ?
C8 C9 C10 O2 3.7(8) . . . . ?
C8 C9 C10 C11 -175.1(5) . . . . ?
O2 C10 C11 N2 -13.0(6) . . . . ?
C9 C10 C11 N2 165.9(4) . . . . ?
O2 C10 C11 C12 168.8(4) . . . . ?
C9 C10 C11 C12 -12.3(7) . . . . ?
N2 C11 C12 C13 1.4(7) . . . . ?
C10 C11 C12 C13 179.6(5) . . . . ?
C11 C12 C13 C14 0.5(8) . . . . ?
C12 C13 C14 C15 -2.6(8) . . . . ?
C13 C14 C15 N2 3.1(8) . . . . ?
C13 C14 C15 C16 -178.9(5) . . . . ?
N2 C15 C16 O3 -7.8(6) . . . . ?
C14 C15 C16 O3 174.1(4) . . . . ?
N2 C15 C16 C17 173.5(5) . . . . ?
C14 C15 C16 C17 -4.7(8) . . . . ?
O3 C16 C17 C18 9.9(8) . . . . ?
C15 C16 C17 C18 -171.5(5) . . . . ?
C16 C17 C18 N3 -4.2(8) . . . . ?
C16 C17 C18 C19 178.3(5) . . . . ?
C25 C20 C21 C22 -3.5(9) . . . . ?
N3 C20 C21 C22 -179.1(5) . . . . ?
C20 C21 C22 C23 2.4(10) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
C22 C23 C24 C25 -2.0(10) . . . . ?
C23 C24 C25 O4 -179.0(5) . . . . ?
C23 C24 C25 C20 0.9(10) . . . . ?
C21 C20 C25 O4 -178.2(5) . . . . ?
N3 C20 C25 O4 -2.3(7) . . . . ?
C21 C20 C25 C24 1.9(9) . . . . ?
N3 C20 C25 C24 177.7(5) . . . . ?
C31 C26 C27 C28 2.6(9) . . . . ?
O5 C26 C27 C28 -176.8(5) . . . . ?
C26 C27 C28 C29 -2.1(10) . . . . ?
C27 C28 C29 C30 -0.8(10) . . . . ?
C28 C29 C30 C31 3.5(10) . . . . ?
C29 C30 C31 C26 -3.0(9) . . . . ?
C29 C30 C31 N4 172.2(5) . . . . ?
O5 C26 C31 C30 179.4(5) . . . . ?
C27 C26 C31 C30 -0.1(9) . . . . ?
O5 C26 C31 N4 4.3(7) . . . . ?
C27 C26 C31 N4 -175.2(5) . . . . ?
N4 C33 C34 C35 -2.2(9) . . . . ?
C32 C33 C34 C35 -179.5(6) . . . . ?
C33 C34 C35 O6 -1.3(8) . . . . ?
C33 C34 C35 C36 -177.5(5) . . . . ?
O6 C35 C36 N5 0.3(6) . . . . ?
C34 C35 C36 N5 176.7(4) . . . . ?
O6 C35 C36 C37 175.1(4) . . . . ?
C34 C35 C36 C37 -8.4(8) . . . . ?
N5 C36 C37 C38 -3.8(7) . . . . ?
C35 C36 C37 C38 -178.1(5) . . . . ?
C36 C37 C38 C39 2.6(8) . . . . ?
C37 C38 C39 C40 0.4(8) . . . . ?
C38 C39 C40 N5 -2.5(7) . . . . ?
C38 C39 C40 C41 179.2(5) . . . . ?
N5 C40 C41 O7 -9.8(6) . . . . ?
C39 C40 C41 O7 168.7(4) . . . . ?
N5 C40 C41 C42 166.6(4) . . . . ?
C39 C40 C41 C42 -14.9(8) . . . . ?
O7 C41 C42 C43 3.6(8) . . . . ?
C40 C41 C42 C43 -172.5(5) . . . . ?
C41 C42 C43 N6 -7.1(8) . . . . ?
C41 C42 C43 C44 170.9(5) . . . . ?
N6 C45 C46 C47 -174.4(5) . . . . ?
C50 C45 C46 C47 -5.2(9) . . . . ?
C45 C46 C47 C48 3.7(10) . . . . ?
C46 C47 C48 C49 -0.3(10) . . . . ?
C47 C48 C49 C50 -1.7(9) . . . . ?
C48 C49 C50 O8 -177.7(5) . . . . ?
C48 C49 C50 C45 0.2(8) . . . . ?
C46 C45 C50 O8 -178.6(5) . . . . ?
N6 C45 C50 O8 -8.4(6) . . . . ?
C46 C45 C50 C49 3.4(8) . . . . ?
N6 C45 C50 C49 173.6(4) . . . . ?
O9 C51 C52 C53 177.5(5) . . . . ?
C56 C51 C52 C53 -3.1(8) . . . . ?
C51 C52 C53 C54 -2.6(9) . . . . ?
C52 C53 C54 C55 5.4(10) . . . . ?
C53 C54 C55 C56 -2.3(10) . . . . ?
C54 C55 C56 C51 -3.6(9) . . . . ?
C54 C55 C56 N7 -178.8(5) . . . . ?
O9 C51 C56 C55 -174.4(5) . . . . ?
C52 C51 C56 C55 6.2(8) . . . . ?
O9 C51 C56 N7 1.2(7) . . . . ?
C52 C51 C56 N7 -178.3(4) . . . . ?
N7 C58 C59 C60 -2.4(9) . . . . ?
C57 C58 C59 C60 179.9(5) . . . . ?
C58 C59 C60 O10 -0.3(9) . . . . ?
C58 C59 C60 C61 -176.0(5) . . . . ?
O10 C60 C61 N8 -10.3(6) . . . . ?
C59 C60 C61 N8 165.9(4) . . . . ?
O10 C60 C61 C62 171.8(4) . . . . ?
C59 C60 C61 C62 -12.0(8) . . . . ?
N8 C61 C62 C63 3.1(8) . . . . ?
C60 C61 C62 C63 -179.3(5) . . . . ?
C61 C62 C63 C64 -1.2(9) . . . . ?
C62 C63 C64 C65 -1.4(9) . . . . ?
C63 C64 C65 N8 2.4(8) . . . . ?
C63 C64 C65 C66 -176.5(5) . . . . ?
N8 C65 C66 O11 -3.1(6) . . . . ?
C64 C65 C66 O11 175.8(4) . . . . ?
N8 C65 C66 C67 173.4(4) . . . . ?
C64 C65 C66 C67 -7.6(8) . . . . ?
O11 C66 C67 C68 -0.3(8) . . . . ?
C65 C66 C67 C68 -176.7(5) . . . . ?
C66 C67 C68 N9 -5.0(8) . . . . ?
C66 C67 C68 C69 177.4(5) . . . . ?
C75 C70 C71 C72 0.0(9) . . . . ?
N9 C70 C71 C72 -179.4(5) . . . . ?
C70 C71 C72 C73 -1.1(10) . . . . ?
C71 C72 C73 C74 2.0(10) . . . . ?
C72 C73 C74 C75 -1.8(9) . . . . ?
C73 C74 C75 O12 178.3(5) . . . . ?
C73 C74 C75 C70 0.8(8) . . . . ?
C71 C70 C75 O12 -177.6(5) . . . . ?
N9 C70 C75 O12 1.9(6) . . . . ?
C71 C70 C75 C74 0.2(8) . . . . ?
N9 C70 C75 C74 179.6(4) . . . . ?
O13 C76 C77 C78 -178.7(5) . . . . ?
C81 C76 C77 C78 -3.1(8) . . . . ?
C76 C77 C78 C79 3.2(9) . . . . ?
C77 C78 C79 C80 -3.0(10) . . . . ?
C78 C79 C80 C81 2.8(10) . . . . ?
C79 C80 C81 N10 -177.4(5) . . . . ?
C79 C80 C81 C76 -2.7(9) . . . . ?
O13 C76 C81 C80 178.6(4) . . . . ?
C77 C76 C81 C80 2.8(8) . . . . ?
O13 C76 C81 N10 -6.2(6) . . . . ?
C77 C76 C81 N10 178.0(4) . . . . ?
N10 C83 C84 C85 -2.5(8) . . . . ?
C82 C83 C84 C85 177.9(5) . . . . ?
C83 C84 C85 O14 -2.7(8) . . . . ?
C83 C84 C85 C86 176.4(5) . . . . ?
O14 C85 C86 N11 -1.0(6) . . . . ?
C84 C85 C86 N11 179.9(4) . . . . ?
O14 C85 C86 C87 173.7(5) . . . . ?
C84 C85 C86 C87 -5.4(8) . . . . ?
N11 C86 C87 C88 -1.8(9) . . . . ?
C85 C86 C87 C88 -176.1(6) . . . . ?
C86 C87 C88 C89 0.7(10) . . . . ?
C87 C88 C89 C90 0.3(10) . . . . ?
C88 C89 C90 N11 -0.3(8) . . . . ?
C88 C89 C90 C91 177.8(5) . . . . ?
N11 C90 C91 C92 167.7(5) . . . . ?
C89 C90 C91 C92 -10.4(8) . . . . ?
N11 C90 C91 O15 -12.8(6) . . . . ?
C89 C90 C91 O15 169.0(5) . . . . ?
O15 C91 C92 C93 2.5(9) . . . . ?
C90 C91 C92 C93 -178.1(5) . . . . ?
C91 C92 C93 N12 -1.9(9) . . . . ?
C91 C92 C93 C94 179.2(5) . . . . ?
C100 C95 C96 C97 0.0 . . . . ?
N12 C95 C96 C97 177.4(3) . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C98 C99 C100 O16 175.3(3) . . . . ?
C98 C99 C100 C95 0.0 . . . . ?
C96 C95 C100 O16 -175.4(3) . . . . ?
N12 C95 C100 O16 7.1(3) . . . . ?
C96 C95 C100 C99 0.0 . . . . ?
N12 C95 C100 C99 -177.5(3) . . . . ?
O17 C101 C102 C103 176.7(3) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 N13 -179.9(3) . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
O17 C101 C106 N13 3.1(3) . . . . ?
C102 C101 C106 N13 179.9(3) . . . . ?
O17 C101 C106 C105 -176.8(3) . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
N13 C108 C109 C110 -5.5(8) . . . . ?
C107 C108 C109 C110 176.1(5) . . . . ?
C108 C109 C110 O18 2.1(8) . . . . ?
C108 C109 C110 C111 -176.3(5) . . . . ?
O18 C110 C111 N14 -4.5(6) . . . . ?
C109 C110 C111 N14 173.9(4) . . . . ?
O18 C110 C111 C112 173.4(5) . . . . ?
C109 C110 C111 C112 -8.2(8) . . . . ?
N14 C111 C112 C113 2.0(8) . . . . ?
C110 C111 C112 C113 -175.7(5) . . . . ?
C111 C112 C113 C114 -1.9(9) . . . . ?
C112 C113 C114 C115 -0.2(9) . . . . ?
C113 C114 C115 N14 2.4(9) . . . . ?
C113 C114 C115 C116 179.4(5) . . . . ?
N14 C115 C116 O19 -11.7(6) . . . . ?
C114 C115 C116 O19 171.1(5) . . . . ?
N14 C115 C116 C117 165.9(4) . . . . ?
C114 C115 C116 C117 -11.4(8) . . . . ?
O19 C116 C117 C118 0.5(8) . . . . ?
C115 C116 C117 C118 -177.0(5) . . . . ?
C116 C117 C118 N15 -2.2(8) . . . . ?
C116 C117 C118 C119 -179.3(5) . . . . ?
C125 C120 C121 C122 -4.3(8) . . . . ?
N15 C120 C121 C122 179.8(4) . . . . ?
C120 C121 C122 C123 1.4(8) . . . . ?
C121 C122 C123 C124 2.1(8) . . . . ?
C122 C123 C124 C125 -2.8(7) . . . . ?
C121 C120 C125 O20 -173.1(4) . . . . ?
N15 C120 C125 O20 3.2(6) . . . . ?
C121 C120 C125 C124 3.5(7) . . . . ?
N15 C120 C125 C124 179.8(4) . . . . ?
C123 C124 C125 O20 176.7(4) . . . . ?
C123 C124 C125 C120 0.1(7) . . . . ?
O21 C126 C127 C128 177.5(5) . . . . ?
C131 C126 C127 C128 -1.9(8) . . . . ?
C126 C127 C128 C129 -2.6(9) . . . . ?
C127 C128 C129 C130 1.8(9) . . . . ?
C128 C129 C130 C131 3.8(9) . . . . ?
C129 C130 C131 N16 178.5(5) . . . . ?
C129 C130 C131 C126 -8.4(9) . . . . ?
O21 C126 C131 C130 -172.2(4) . . . . ?
C127 C126 C131 C130 7.1(7) . . . . ?
O21 C126 C131 N16 1.5(6) . . . . ?
C127 C126 C131 N16 -179.1(4) . . . . ?
N16 C133 C134 C135 -0.1(8) . . . . ?
C132 C133 C134 C135 -179.0(5) . . . . ?
C133 C134 C135 O22 0.2(9) . . . . ?
C133 C134 C135 C136 -177.6(5) . . . . ?
O22 C135 C136 N17 -11.8(6) . . . . ?
C134 C135 C136 N17 166.2(4) . . . . ?
O22 C135 C136 C137 167.3(5) . . . . ?
C134 C135 C136 C137 -14.8(8) . . . . ?
N17 C136 C137 C138 0.1(8) . . . . ?
C135 C136 C137 C138 -178.9(5) . . . . ?
C136 C137 C138 C139 -0.6(9) . . . . ?
C137 C138 C139 C140 0.9(10) . . . . ?
C138 C139 C140 N17 -0.6(9) . . . . ?
C138 C139 C140 C141 -177.1(5) . . . . ?
N17 C140 C141 O23 2.9(6) . . . . ?
C139 C140 C141 O23 179.7(5) . . . . ?
N17 C140 C141 C142 -179.9(4) . . . . ?
C139 C140 C141 C142 -3.1(8) . . . . ?
O23 C141 C142 C143 -0.7(8) . . . . ?
C140 C141 C142 C143 -177.7(5) . . . . ?
C141 C142 C143 N18 -4.3(8) . . . . ?
C141 C142 C143 C144 177.4(5) . . . . ?
N18 C145 C146 C147 -175.0(5) . . . . ?
C150 C145 C146 C147 0.9(8) . . . . ?
C145 C146 C147 C148 -1.3(8) . . . . ?
C146 C147 C148 C149 0.5(8) . . . . ?
C147 C148 C149 C150 0.8(8) . . . . ?
C146 C145 C150 O24 -179.5(4) . . . . ?
N18 C145 C150 O24 -3.2(6) . . . . ?
C146 C145 C150 C149 0.4(7) . . . . ?
N18 C145 C150 C149 176.6(4) . . . . ?
C148 C149 C150 O24 178.7(4) . . . . ?
C148 C149 C150 C145 -1.2(8) . . . . ?
O25 C151 C152 C153 -178.6(5) . . . . ?
C156 C151 C152 C153 2.2(8) . . . . ?
C151 C152 C153 C154 -2.5(9) . . . . ?
C152 C153 C154 C155 1.2(9) . . . . ?
C153 C154 C155 C156 0.2(9) . . . . ?
C154 C155 C156 N19 -175.6(4) . . . . ?
C154 C155 C156 C151 -0.3(8) . . . . ?
O25 C151 C156 C155 179.9(4) . . . . ?
C152 C151 C156 C155 -0.9(7) . . . . ?
O25 C151 C156 N19 -4.3(6) . . . . ?
C152 C151 C156 N19 175.0(4) . . . . ?
N19 C158 C159 C160 -7.1(9) . . . . ?
C157 C158 C159 C160 173.7(5) . . . . ?
C158 C159 C160 O26 2.2(9) . . . . ?
C158 C159 C160 C161 -174.9(5) . . . . ?
O26 C160 C161 C162 164.0(5) . . . . ?
C159 C160 C161 C162 -18.7(9) . . . . ?
O26 C160 C161 N20 -13.7(6) . . . . ?
C159 C160 C161 N20 163.6(5) . . . . ?
N20 C161 C162 C163 -1.6(9) . . . . ?
C160 C161 C162 C163 -179.1(6) . . . . ?
C161 C162 C163 C164 1.6(10) . . . . ?
C162 C163 C164 C165 -2.5(10) . . . . ?
C163 C164 C165 N20 3.3(8) . . . . ?
C163 C164 C165 C166 176.2(6) . . . . ?
N20 C165 C166 O27 -12.2(6) . . . . ?
C164 C165 C166 O27 174.3(5) . . . . ?
N20 C165 C166 C167 168.3(5) . . . . ?
C164 C165 C166 C167 -5.1(9) . . . . ?
O27 C166 C167 C168 10.5(9) . . . . ?
C165 C166 C167 C168 -170.1(6) . . . . ?
C166 C167 C168 N21 -6.0(9) . . . . ?
C166 C167 C168 C169 171.8(6) . . . . ?
C175 C170 C171 C172 -0.8(9) . . . . ?
N21 C170 C171 C172 -175.5(5) . . . . ?
C170 C171 C172 C173 1.8(10) . . . . ?
C171 C172 C173 C174 -1.3(11) . . . . ?
C172 C173 C174 C175 -0.2(12) . . . . ?
C173 C174 C175 O28 175.5(6) . . . . ?
C173 C174 C175 C170 1.2(11) . . . . ?
C171 C170 C175 O28 -174.9(5) . . . . ?
N21 C170 C175 O28 0.0(8) . . . . ?
C171 C170 C175 C174 -0.7(10) . . . . ?
N21 C170 C175 C174 174.2(6) . . . . ?
O29 C176 C177 C178 -179.6(5) . . . . ?
C181 C176 C177 C178 -1.6(8) . . . . ?
C176 C177 C178 C179 0.2(9) . . . . ?
C177 C178 C179 C180 -2.1(9) . . . . ?
C178 C179 C180 C181 5.9(9) . . . . ?
C179 C180 C181 N22 -173.4(5) . . . . ?
C179 C180 C181 C176 -7.6(9) . . . . ?
O29 C176 C181 C180 -176.6(5) . . . . ?
C177 C176 C181 C180 5.3(8) . . . . ?
O29 C176 C181 N22 -9.4(6) . . . . ?
C177 C176 C181 N22 172.4(4) . . . . ?
N22 C183 C184 C185 -5.1(8) . . . . ?
C182 C183 C184 C185 176.2(5) . . . . ?
C183 C184 C185 O30 5.6(8) . . . . ?
C183 C184 C185 C186 -176.1(5) . . . . ?
O30 C185 C186 C187 174.4(5) . . . . ?
C184 C185 C186 C187 -4.1(8) . . . . ?
O30 C185 C186 N23 -4.6(6) . . . . ?
C184 C185 C186 N23 177.0(4) . . . . ?
N23 C186 C187 C188 -0.5(8) . . . . ?
C185 C186 C187 C188 -179.3(5) . . . . ?
C186 C187 C188 C189 0.8(9) . . . . ?
C187 C188 C189 C190 0.5(9) . . . . ?
C188 C189 C190 N23 -2.4(8) . . . . ?
C188 C189 C190 C191 177.8(5) . . . . ?
N23 C190 C191 O31 -8.1(6) . . . . ?
C189 C190 C191 O31 171.7(5) . . . . ?
N23 C190 C191 C192 168.7(4) . . . . ?
C189 C190 C191 C192 -11.4(8) . . . . ?
O31 C191 C192 C193 7.7(8) . . . . ?
C190 C191 C192 C193 -169.0(5) . . . . ?
C191 C192 C193 N24 -5.5(9) . . . . ?
C191 C192 C193 C194 179.0(5) . . . . ?
N24 C195 C196 C197 -180.0(4) . . . . ?
C200 C195 C196 C197 0.0 . . . . ?
C195 C196 C197 C198 0.0 . . . . ?
C196 C197 C198 C199 0.0 . . . . ?
C197 C198 C199 C200 0.0 . . . . ?
C198 C199 C200 O32 -179.6(5) . . . . ?
C198 C199 C200 C195 0.0 . . . . ?
N24 C195 C200 O32 -0.4(4) . . . . ?
C196 C195 C200 O32 179.6(5) . . . . ?
N24 C195 C200 C199 180.0(4) . . . . ?
C196 C195 C200 C199 0.0 . . . . ?
O39 C202 C203 C204 -3.1(9) . . . . ?
C201 C202 C203 C204 173.1(5) . . . . ?
C202 C203 C204 O40 -1.3(9) . . . . ?
C202 C203 C204 C205 -176.2(5) . . . . ?
O41 C207 C208 C209 2.3(9) . . . . ?
C206 C207 C208 C209 -177.4(5) . . . . ?
C207 C208 C209 O42 -6.3(9) . . . . ?
C207 C208 C209 C210 172.5(5) . . . . ?
C9 C8 N1 C6 173.2(4) . . . . ?
C7 C8 N1 C6 -8.8(7) . . . . ?
C5 C6 N1 C8 -26.6(7) . . . . ?
C1 C6 N1 C8 159.3(4) . . . . ?
C14 C15 N2 C11 -1.2(6) . . . . ?
C16 C15 N2 C11 -179.4(4) . . . . ?
C14 C15 N2 Tb1 178.4(4) . . . . ?
C16 C15 N2 Tb1 0.3(5) . . . . ?
C12 C11 N2 C15 -1.1(6) . . . . ?
C10 C11 N2 C15 -179.4(4) . . . . ?
C12 C11 N2 Tb1 179.3(3) . . . . ?
C10 C11 N2 Tb1 0.9(5) . . . . ?
C17 C18 N3 C20 173.8(4) . . . . ?
C19 C18 N3 C20 -8.7(7) . . . . ?
C21 C20 N3 C18 -48.7(7) . . . . ?
C25 C20 N3 C18 135.6(5) . . . . ?
C34 C33 N4 C31 176.6(5) . . . . ?
C32 C33 N4 C31 -5.9(8) . . . . ?
C30 C31 N4 C33 115.0(6) . . . . ?
C26 C31 N4 C33 -69.7(7) . . . . ?
C39 C40 N5 C36 1.4(6) . . . . ?
C41 C40 N5 C36 180.0(4) . . . . ?
C39 C40 N5 Tb1 -174.4(3) . . . . ?
C41 C40 N5 Tb1 4.2(5) . . . . ?
C37 C36 N5 C40 1.7(6) . . . . ?
C35 C36 N5 C40 176.7(4) . . . . ?
C37 C36 N5 Tb1 177.5(4) . . . . ?
C35 C36 N5 Tb1 -7.5(5) . . . . ?
C42 C43 N6 C45 173.4(4) . . . . ?
C44 C43 N6 C45 -4.6(8) . . . . ?
C46 C45 N6 C43 -31.9(8) . . . . ?
C50 C45 N6 C43 158.2(4) . . . . ?
C59 C58 N7 C56 -178.4(4) . . . . ?
C57 C58 N7 C56 -0.7(7) . . . . ?
C55 C56 N7 C58 -32.7(7) . . . . ?
C51 C56 N7 C58 151.9(4) . . . . ?
C62 C61 N8 C65 -2.1(6) . . . . ?
C60 C61 N8 C65 -179.9(4) . . . . ?
C62 C61 N8 Tb2 179.8(4) . . . . ?
C60 C61 N8 Tb2 2.0(5) . . . . ?
C64 C65 N8 C61 -0.6(6) . . . . ?
C66 C65 N8 C61 178.4(4) . . . . ?
C64 C65 N8 Tb2 177.5(3) . . . . ?
C66 C65 N8 Tb2 -3.4(5) . . . . ?
C67 C68 N9 C70 -175.9(4) . . . . ?
C69 C68 N9 C70 1.8(7) . . . . ?
C71 C70 N9 C68 -41.7(8) . . . . ?
C75 C70 N9 C68 138.9(4) . . . . ?
C84 C83 N10 C81 -177.1(4) . . . . ?
C82 C83 N10 C81 2.5(7) . . . . ?
C80 C81 N10 C83 -36.7(7) . . . . ?
C76 C81 N10 C83 148.3(4) . . . . ?
C89 C90 N11 C86 -0.8(7) . . . . ?
C91 C90 N11 C86 -179.0(4) . . . . ?
C89 C90 N11 Tb3 -178.7(4) . . . . ?
C91 C90 N11 Tb3 3.1(5) . . . . ?
C87 C86 N11 C90 1.9(7) . . . . ?
C85 C86 N11 C90 176.9(4) . . . . ?
C87 C86 N11 Tb3 179.8(4) . . . . ?
C85 C86 N11 Tb3 -5.2(5) . . . . ?
C92 C93 N12 C95 179.1(4) . . . . ?
C94 C93 N12 C95 -2.0(6) . . . . ?
C96 C95 N12 C93 -29.9(5) . . . . ?
C100 C95 N12 C93 147.5(3) . . . . ?
C109 C108 N13 C106 -172.2(4) . . . . ?
C107 C108 N13 C106 6.1(7) . . . . ?
C105 C106 N13 C108 -49.8(5) . . . . ?
C101 C106 N13 C108 130.4(4) . . . . ?
C114 C115 N14 C111 -2.3(6) . . . . ?
C116 C115 N14 C111 -179.6(4) . . . . ?
C114 C115 N14 Tb6 178.5(4) . . . . ?
C116 C115 N14 Tb6 1.2(5) . . . . ?
C112 C111 N14 C115 0.1(6) . . . . ?
C110 C111 N14 C115 178.1(4) . . . . ?
C112 C111 N14 Tb6 179.3(4) . . . . ?
C110 C111 N14 Tb6 -2.7(5) . . . . ?
C117 C118 N15 C120 -178.8(4) . . . . ?
C119 C118 N15 C120 -1.7(7) . . . . ?
C121 C120 N15 C118 -29.8(7) . . . . ?
C125 C120 N15 C118 154.0(4) . . . . ?
C134 C133 N16 C131 -178.6(4) . . . . ?
C132 C133 N16 C131 0.2(7) . . . . ?
C130 C131 N16 C133 -39.2(7) . . . . ?
C126 C131 N16 C133 147.4(4) . . . . ?
C137 C136 N17 C140 0.2(6) . . . . ?
C135 C136 N17 C140 179.2(4) . . . . ?
C137 C136 N17 Tb7 -174.2(4) . . . . ?
C135 C136 N17 Tb7 4.8(5) . . . . ?
C139 C140 N17 C136 0.1(6) . . . . ?
C141 C140 N17 C136 177.1(4) . . . . ?
C139 C140 N17 Tb7 174.6(4) . . . . ?
C141 C140 N17 Tb7 -8.5(5) . . . . ?
C142 C143 N18 C145 179.6(4) . . . . ?
C144 C143 N18 C145 -2.2(7) . . . . ?
C146 C145 N18 C143 -37.4(7) . . . . ?
C150 C145 N18 C143 146.5(4) . . . . ?
C159 C158 N19 C156 174.7(4) . . . . ?
C157 C158 N19 C156 -6.2(7) . . . . ?
C155 C156 N19 C158 -27.5(7) . . . . ?
C151 C156 N19 C158 156.9(4) . . . . ?
C164 C165 N20 C161 -3.2(6) . . . . ?
C166 C165 N20 C161 -177.2(4) . . . . ?
C164 C165 N20 Tb8 170.9(4) . . . . ?
C166 C165 N20 Tb8 -3.1(5) . . . . ?
C162 C161 N20 C165 2.4(7) . . . . ?
C160 C161 N20 C165 -179.8(4) . . . . ?
C162 C161 N20 Tb8 -171.6(4) . . . . ?
C160 C161 N20 Tb8 6.2(5) . . . . ?
C167 C168 N21 C170 172.6(5) . . . . ?
C169 C168 N21 C170 -5.2(8) . . . . ?
C175 C170 N21 C168 119.8(6) . . . . ?
C171 C170 N21 C168 -65.4(7) . . . . ?
C184 C183 N22 C181 172.4(4) . . . . ?
C182 C183 N22 C181 -9.0(7) . . . . ?
C180 C181 N22 C183 -38.9(7) . . . . ?
C176 C181 N22 C183 154.4(4) . . . . ?
C189 C190 N23 C186 2.8(6) . . . . ?
C191 C190 N23 C186 -177.4(4) . . . . ?
C189 C190 N23 Tb8 -178.6(4) . . . . ?
C191 C190 N23 Tb8 1.2(5) . . . . ?
C187 C186 N23 C190 -1.3(6) . . . . ?
C185 C186 N23 C190 177.6(4) . . . . ?
C187 C186 N23 Tb8 -180.0(4) . . . . ?
C185 C186 N23 Tb8 -1.0(5) . . . . ?
C192 C193 N24 C195 173.9(5) . . . . ?
C194 C193 N24 C195 -10.8(7) . . . . ?
C196 C195 N24 C193 -46.7(5) . . . . ?
C200 C195 N24 C193 133.3(4) . . . . ?
C2 C1 O1 Tb2 69.6(6) . . . . ?
C6 C1 O1 Tb2 -108.2(4) . . . . ?
C9 C10 O2 Tb1 -157.4(4) . . . . ?
C11 C10 O2 Tb1 21.5(5) . . . . ?
C17 C16 O3 Tb1 -168.1(3) . . . . ?
C15 C16 O3 Tb1 13.1(5) . . . . ?
C34 C35 O6 Tb1 -168.3(4) . . . . ?
C36 C35 O6 Tb1 8.2(5) . . . . ?
C42 C41 O7 Tb1 -164.4(3) . . . . ?
C40 C41 O7 Tb1 12.0(5) . . . . ?
C49 C50 O8 Tb3 73.4(5) . . . . ?
C45 C50 O8 Tb3 -104.4(5) . . . . ?
C56 C51 O9 Tb6 -108.7(4) . . . . ?
C52 C51 O9 Tb6 70.8(6) . . . . ?
C56 C51 O9 Tb5 109.3(4) . . . . ?
C52 C51 O9 Tb5 -71.3(5) . . . . ?
C59 C60 O10 Tb2 -160.5(4) . . . . ?
C61 C60 O10 Tb2 15.5(5) . . . . ?
C67 C66 O11 Tb2 -167.0(3) . . . . ?
C65 C66 O11 Tb2 9.5(5) . . . . ?
C74 C75 O12 Tb1 60.5(6) . . . . ?
C70 C75 O12 Tb1 -121.9(4) . . . . ?
C77 C76 O13 Tb1 59.2(6) . . . . ?
C81 C76 O13 Tb1 -116.3(4) . . . . ?
C84 C85 O14 Tb3 -173.1(3) . . . . ?
C86 C85 O14 Tb3 7.9(5) . . . . ?
C92 C91 O15 Tb3 -162.1(4) . . . . ?
C90 C91 O15 Tb3 18.5(5) . . . . ?
C99 C100 O16 Tb7 69.8(2) . . . . ?
C95 C100 O16 Tb7 -114.8(2) . . . . ?
C99 C100 O16 Tb4 -74.0(2) . . . . ?
C95 C100 O16 Tb4 101.34(19) . . . . ?
C102 C101 O17 Tb8 54.4(4) . . . . ?
C106 C101 O17 Tb8 -128.9(3) . . . . ?
C109 C110 O18 Tb6 -167.5(3) . . . . ?
C111 C110 O18 Tb6 11.0(5) . . . . ?
C117 C116 O19 Tb6 -159.5(3) . . . . ?
C115 C116 O19 Tb6 18.0(5) . . . . ?
C120 C125 O20 Tb2 -110.2(4) . . . . ?
C124 C125 O20 Tb2 73.3(5) . . . . ?
C120 C125 O20 Tb4 109.3(4) . . . . ?
C124 C125 O20 Tb4 -67.2(5) . . . . ?
C127 C126 O21 Tb3 68.4(6) . . . . ?
C131 C126 O21 Tb3 -112.3(4) . . . . ?
C127 C126 O21 Tb5 -75.7(5) . . . . ?
C131 C126 O21 Tb5 103.6(4) . . . . ?
C134 C135 O22 Tb7 -163.2(4) . . . . ?
C136 C135 O22 Tb7 14.6(5) . . . . ?
C142 C141 O23 Tb7 -172.4(3) . . . . ?
C140 C141 O23 Tb7 4.8(5) . . . . ?
C145 C150 O24 Tb8 -117.7(4) . . . . ?
C149 C150 O24 Tb8 62.5(6) . . . . ?
C152 C151 O25 Tb6 72.4(6) . . . . ?
C156 C151 O25 Tb6 -108.4(4) . . . . ?
C159 C160 O26 Tb8 -160.7(4) . . . . ?
C161 C160 O26 Tb8 16.6(6) . . . . ?
C167 C166 O27 Tb8 -156.6(4) . . . . ?
C165 C166 O27 Tb8 24.0(6) . . . . ?
C177 C176 O29 Tb7 75.7(6) . . . . ?
C181 C176 O29 Tb7 -102.3(4) . . . . ?
C184 C185 O30 Tb8 -172.3(4) . . . . ?
C186 C185 O30 Tb8 9.3(5) . . . . ?
C192 C191 O31 Tb8 -164.4(3) . . . . ?
C190 C191 O31 Tb8 12.4(5) . . . . ?
C203 C202 O39 Tb5 5.2(8) . . . . ?
C201 C202 O39 Tb5 -171.4(3) . . . . ?
C203 C204 O40 Tb5 3.5(9) . . . . ?
C205 C204 O40 Tb5 178.6(4) . . . . ?
C208 C207 O41 Tb4 -1.3(8) . . . . ?
C206 C207 O41 Tb4 178.3(3) . . . . ?
C208 C209 O42 Tb4 9.6(8) . . . . ?
C210 C209 O42 Tb4 -169.4(3) . . . . ?

_refine_diff_density_max         1.228
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.101




####################################################################### 
# 
# 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_d160622d_sq
_database_code_depnum_ccdc_archive 'CCDC 1822126'
_audit_update_record             
;
2018-09-22 deposited with the CCDC.
2018-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C210 H196 Cl4 Dy8 N24 O60'
_chemical_formula_weight         5457.70

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.4550(15)
_cell_length_b                   20.4824(15)
_cell_length_c                   34.151(2)
_cell_angle_alpha                84.353(2)
_cell_angle_beta                 76.907(3)
_cell_angle_gamma                67.859(2)
_cell_volume                     11645.2(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    157(2)
_cell_measurement_reflns_used    5523
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      25.33

_exptl_crystal_description       block
_exptl_crystal_colour            'black red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             5400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.660
_shelx_estimated_absorpt_T_min   0.545
_shelx_estimated_absorpt_T_max   0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6157
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      157(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110794
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.073
_diffrn_reflns_theta_max         25.418
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             42112
_reflns_number_gt                28034
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²+1.8800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         42112
_refine_ls_number_parameters     2775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1347
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4285(4) 0.6214(4) 0.1504(2) 0.0390(18) Uani 1 1 d . . . . .
C2 C 0.4852(4) 0.5549(4) 0.1459(2) 0.0421(18) Uani 1 1 d . . . . .
H2 H 0.469230 0.515434 0.148243 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5637(5) 0.5449(4) 0.1380(2) 0.052(2) Uani 1 1 d . . . . .
H3A H 0.601485 0.497926 0.135772 0.063 Uiso 1 1 calc R U . . .
C4 C 0.5924(5) 0.6001(4) 0.1330(2) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.648120 0.591049 0.127612 0.066 Uiso 1 1 calc R U . . .
C5 C 0.5357(4) 0.6694(4) 0.1362(2) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.552495 0.708518 0.131884 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4559(4) 0.6798(4) 0.1457(2) 0.0441(19) Uani 1 1 d . . . . .
C7 C 0.4536(5) 0.8193(4) 0.1702(2) 0.050(2) Uani 1 1 d . . . . .
H7A H 0.469818 0.784275 0.191328 0.075 Uiso 1 1 calc R U . . .
H7B H 0.435012 0.866772 0.180928 0.075 Uiso 1 1 calc R U . . .
H7C H 0.499213 0.812917 0.147689 0.075 Uiso 1 1 calc R U . . .
C8 C 0.3882(5) 0.8101(4) 0.1560(2) 0.0450(19) Uani 1 1 d . . . . .
C9 C 0.3199(5) 0.8705(4) 0.1514(2) 0.0429(19) Uani 1 1 d . . . . .
H9 H 0.315701 0.915013 0.159576 0.051 Uiso 1 1 calc R U . . .
C10 C 0.2597(5) 0.8663(3) 0.1355(2) 0.0380(18) Uani 1 1 d . . . . .
C11 C 0.1918(5) 0.9312(4) 0.1274(2) 0.0414(18) Uani 1 1 d . . . . .
C12 C 0.1735(5) 0.9985(4) 0.1417(2) 0.0442(19) Uani 1 1 d . . . . .
H12 H 0.205652 1.006614 0.157430 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1062(5) 1.0537(4) 0.1322(2) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.092357 1.099687 0.141851 0.057 Uiso 1 1 calc R U . . .
C14 C 0.0593(4) 1.0418(4) 0.1088(2) 0.046(2) Uani 1 1 d . . . . .
H14 H 0.012697 1.078273 0.102916 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0850(4) 0.9731(3) 0.0943(2) 0.0391(18) Uani 1 1 d . . . . .
C16 C 0.0416(4) 0.9527(4) 0.0684(2) 0.0415(18) Uani 1 1 d . . . . .
C17 C -0.0284(5) 0.9977(4) 0.0591(2) 0.047(2) Uani 1 1 d . . . . .
H17 H -0.046682 1.045682 0.066345 0.056 Uiso 1 1 calc R U . . .
C18 C -0.0750(5) 0.9772(4) 0.0395(2) 0.047(2) Uani 1 1 d . . . . .
C19 C -0.1536(5) 1.0316(4) 0.0329(2) 0.056(2) Uani 1 1 d . . . . .
H19A H -0.168946 1.017677 0.010257 0.085 Uiso 1 1 calc R U . . .
H19B H -0.148091 1.077461 0.026883 0.085 Uiso 1 1 calc R U . . .
H19C H -0.194947 1.034980 0.057200 0.085 Uiso 1 1 calc R U . . .
C20 C -0.0964(5) 0.8832(4) 0.0096(2) 0.051(2) Uani 1 1 d . . . . .
C21 C -0.1739(5) 0.8895(4) 0.0277(3) 0.057(2) Uani 1 1 d . . . . .
H21 H -0.199428 0.914644 0.052081 0.069 Uiso 1 1 calc R U . . .
C22 C -0.2140(6) 0.8589(5) 0.0102(3) 0.068(3) Uani 1 1 d . . . . .
H22 H -0.267952 0.864888 0.021721 0.082 Uiso 1 1 calc R U . . .
C23 C -0.1740(6) 0.8188(5) -0.0248(3) 0.061(2) Uani 1 1 d . . . . .
H23 H -0.200598 0.797123 -0.036978 0.073 Uiso 1 1 calc R U . . .
C24 C -0.0952(6) 0.8113(4) -0.0415(3) 0.061(2) Uani 1 1 d . . . . .
H24 H -0.067899 0.783870 -0.064916 0.073 Uiso 1 1 calc R U . . .
C25 C -0.0565(5) 0.8428(4) -0.0247(2) 0.046(2) Uani 1 1 d . . . . .
C26 C 0.4517(5) 0.9298(4) 0.0711(2) 0.052(2) Uani 1 1 d . . . . .
C27 C 0.4690(6) 0.9648(5) 0.0982(3) 0.062(2) Uani 1 1 d . . . . .
H27 H 0.517348 0.944137 0.107718 0.075 Uiso 1 1 calc R U . . .
C28 C 0.4136(6) 1.0315(5) 0.1113(3) 0.066(3) Uani 1 1 d . . . . .
H28 H 0.425314 1.056497 0.129494 0.079 Uiso 1 1 calc R U . . .
C29 C 0.3431(6) 1.0610(4) 0.0983(3) 0.061(2) Uani 1 1 d . . . . .
H29 H 0.305324 1.105370 0.108116 0.073 Uiso 1 1 calc R U . . .
C30 C 0.3269(6) 1.0251(4) 0.0702(2) 0.061(2) Uani 1 1 d . . . . .
H30 H 0.278986 1.045841 0.060259 0.073 Uiso 1 1 calc R U . . .
C31 C 0.3811(5) 0.9597(4) 0.0573(2) 0.0444(19) Uani 1 1 d . . . . .
C32 C 0.4529(5) 0.9259(5) -0.0265(2) 0.066(3) Uani 1 1 d . . . . .
H32A H 0.446740 0.970616 -0.015665 0.100 Uiso 1 1 calc R U . . .
H32B H 0.448483 0.932616 -0.054817 0.100 Uiso 1 1 calc R U . . .
H32C H 0.505417 0.890575 -0.024399 0.100 Uiso 1 1 calc R U . . .
C33 C 0.3893(5) 0.9012(4) -0.0033(2) 0.054(2) Uani 1 1 d . . . . .
C34 C 0.3610(5) 0.8599(4) -0.0218(2) 0.047(2) Uani 1 1 d . . . . .
H34 H 0.384752 0.846885 -0.048983 0.057 Uiso 1 1 calc R U . . .
C35 C 0.2995(4) 0.8371(4) -0.0021(2) 0.0445(19) Uani 1 1 d . . . . .
C36 C 0.2729(4) 0.7914(3) -0.0218(2) 0.0380(17) Uani 1 1 d . . . . .
C37 C 0.2933(4) 0.7766(4) -0.0616(2) 0.0393(18) Uani 1 1 d . . . . .
H37 H 0.330183 0.793587 -0.079367 0.047 Uiso 1 1 calc R U . . .
C38 C 0.2592(5) 0.7361(4) -0.0759(2) 0.048(2) Uani 1 1 d . . . . .
H38 H 0.273993 0.723374 -0.103405 0.058 Uiso 1 1 calc R U . . .
C39 C 0.2038(5) 0.7147(4) -0.0495(2) 0.0442(19) Uani 1 1 d . . . . .
H39 H 0.179490 0.687451 -0.058872 0.053 Uiso 1 1 calc R U . . .
C40 C 0.1836(5) 0.7325(4) -0.0100(2) 0.0416(18) Uani 1 1 d . . . . .
C41 C 0.1231(5) 0.7153(4) 0.0218(2) 0.0414(18) Uani 1 1 d . . . . .
C42 C 0.0724(5) 0.6866(4) 0.0124(2) 0.0442(19) Uani 1 1 d . . . . .
H42 H 0.080379 0.672758 -0.014486 0.053 Uiso 1 1 calc R U . . .
C43 C 0.0080(5) 0.6771(4) 0.0421(2) 0.0434(19) Uani 1 1 d . . . . .
C44 C -0.0527(5) 0.6593(5) 0.0280(2) 0.058(2) Uani 1 1 d . . . . .
H44A H -0.071864 0.628461 0.047879 0.087 Uiso 1 1 calc R U . . .
H44B H -0.028547 0.634924 0.002235 0.087 Uiso 1 1 calc R U . . .
H44C H -0.097661 0.702613 0.024469 0.087 Uiso 1 1 calc R U . . .
C45 C -0.0559(5) 0.6860(4) 0.1149(2) 0.0457(19) Uani 1 1 d . . . . .
C46 C -0.1384(5) 0.7093(4) 0.1171(3) 0.057(2) Uani 1 1 d . . . . .
H46 H -0.158651 0.723231 0.093158 0.068 Uiso 1 1 calc R U . . .
C47 C -0.1915(5) 0.7125(4) 0.1537(3) 0.061(2) Uani 1 1 d . . . . .
H47 H -0.246656 0.724234 0.154295 0.073 Uiso 1 1 calc R U . . .
C48 C -0.1640(5) 0.6987(4) 0.1891(3) 0.055(2) Uani 1 1 d . . . . .
H48 H -0.200125 0.702327 0.214259 0.066 Uiso 1 1 calc R U . . .
C49 C -0.0847(5) 0.6799(4) 0.1875(2) 0.0453(19) Uani 1 1 d . . . . .
H49 H -0.066812 0.671291 0.212211 0.054 Uiso 1 1 calc R U . . .
C50 C -0.0263(4) 0.6721(4) 0.1510(2) 0.0395(18) Uani 1 1 d . . . . .
C51 C 0.4799(4) 0.3399(4) 0.2297(2) 0.0407(18) Uani 1 1 d . . . . .
C52 C 0.5050(4) 0.2671(4) 0.2218(2) 0.0431(19) Uani 1 1 d . . . . .
H52 H 0.466470 0.245291 0.227644 0.052 Uiso 1 1 calc R U . . .
C53 C 0.5815(4) 0.2280(4) 0.2064(2) 0.046(2) Uani 1 1 d . . . . .
H53 H 0.597317 0.178921 0.202519 0.055 Uiso 1 1 calc R U . . .
C54 C 0.6376(4) 0.2609(4) 0.1962(2) 0.051(2) Uani 1 1 d . . . . .
H54 H 0.691411 0.234272 0.184201 0.061 Uiso 1 1 calc R U . . .
C55 C 0.6152(5) 0.3317(4) 0.2035(2) 0.0448(19) Uani 1 1 d . . . . .
H55 H 0.653526 0.353701 0.196361 0.054 Uiso 1 1 calc R U . . .
C56 C 0.5365(4) 0.3708(4) 0.2214(2) 0.0409(18) Uani 1 1 d . . . . .
C57 C 0.6293(5) 0.4506(4) 0.2437(2) 0.052(2) Uani 1 1 d . . . . .
H57A H 0.640831 0.401729 0.253294 0.079 Uiso 1 1 calc R U . . .
H57B H 0.639260 0.477275 0.262790 0.079 Uiso 1 1 calc R U . . .
H57C H 0.663900 0.451239 0.217336 0.079 Uiso 1 1 calc R U . . .
C58 C 0.5433(4) 0.4834(4) 0.2399(2) 0.0420(19) Uani 1 1 d . . . . .
C59 C 0.5025(4) 0.5536(4) 0.2475(2) 0.0434(19) Uani 1 1 d . . . . .
H59 H 0.530547 0.579216 0.255077 0.052 Uiso 1 1 calc R U . . .
C60 C 0.4246(5) 0.5899(4) 0.2449(2) 0.0407(18) Uani 1 1 d . . . . .
C61 C 0.3836(4) 0.6689(4) 0.2525(2) 0.0417(18) Uani 1 1 d . . . . .
C62 C 0.4205(5) 0.7056(4) 0.2687(2) 0.048(2) Uani 1 1 d . . . . .
H62 H 0.471631 0.682515 0.275310 0.058 Uiso 1 1 calc R U . . .
C63 C 0.3784(5) 0.7773(4) 0.2746(2) 0.050(2) Uani 1 1 d . . . . .
H63 H 0.399395 0.804537 0.286432 0.060 Uiso 1 1 calc R U . . .
C64 C 0.3049(5) 0.8089(4) 0.2629(2) 0.046(2) Uani 1 1 d . . . . .
H64 H 0.275429 0.857858 0.266972 0.056 Uiso 1 1 calc R U . . .
C65 C 0.2750(4) 0.7693(4) 0.2455(2) 0.0412(18) Uani 1 1 d . . . . .
C66 C 0.2012(4) 0.7951(4) 0.2301(2) 0.0391(18) Uani 1 1 d . . . . .
C67 C 0.1471(4) 0.8660(4) 0.2353(2) 0.0400(18) Uani 1 1 d . . . . .
H67 H 0.161146 0.898140 0.247420 0.048 Uiso 1 1 calc R U . . .
C68 C 0.0739(5) 0.8902(4) 0.2232(2) 0.046(2) Uani 1 1 d . . . . .
C69 C 0.0174(5) 0.9640(4) 0.2325(2) 0.056(2) Uani 1 1 d . . . . .
H69A H -0.018635 0.979700 0.213493 0.085 Uiso 1 1 calc R U . . .
H69B H 0.047649 0.995036 0.230189 0.085 Uiso 1 1 calc R U . . .
H69C H -0.014006 0.965681 0.259958 0.085 Uiso 1 1 calc R U . . .
C70 C -0.0083(5) 0.8629(4) 0.1848(2) 0.0451(19) Uani 1 1 d . . . . .
C71 C -0.0886(5) 0.8995(4) 0.2010(2) 0.057(2) Uani 1 1 d . . . . .
H71 H -0.102753 0.918514 0.227112 0.069 Uiso 1 1 calc R U . . .
C72 C -0.1485(5) 0.9091(4) 0.1805(3) 0.061(2) Uani 1 1 d . . . . .
H72 H -0.202902 0.935057 0.191779 0.073 Uiso 1 1 calc R U . . .
C73 C -0.1261(5) 0.8795(4) 0.1428(3) 0.057(2) Uani 1 1 d . . . . .
H73 H -0.166317 0.885207 0.128250 0.069 Uiso 1 1 calc R U . . .
C74 C -0.0473(5) 0.8421(4) 0.1256(2) 0.048(2) Uani 1 1 d . . . . .
H74 H -0.034442 0.822251 0.099747 0.058 Uiso 1 1 calc R U . . .
C75 C 0.0138(4) 0.8331(4) 0.1459(2) 0.0393(18) Uani 1 1 d . . . . .
C76 C 0.3568(4) 0.6704(4) 0.0527(2) 0.0427(19) Uani 1 1 d . . . . .
C77 C 0.4147(4) 0.7024(4) 0.0489(2) 0.0463(19) Uani 1 1 d . . . . .
H77 H 0.403001 0.741742 0.065010 0.056 Uiso 1 1 calc R U . . .
C78 C 0.4854(5) 0.6780(4) 0.0231(2) 0.051(2) Uani 1 1 d . . . . .
H78 H 0.522709 0.700347 0.021535 0.061 Uiso 1 1 calc R U . . .
C79 C 0.5054(5) 0.6212(4) -0.0014(2) 0.057(2) Uani 1 1 d . . . . .
H79 H 0.556200 0.604583 -0.019024 0.068 Uiso 1 1 calc R U . . .
C80 C 0.4516(5) 0.5889(4) -0.0001(2) 0.052(2) Uani 1 1 d . . . . .
H80 H 0.464781 0.550573 -0.017266 0.063 Uiso 1 1 calc R U . . .
C81 C 0.3782(4) 0.6123(4) 0.0264(2) 0.0413(18) Uani 1 1 d . . . . .
C82 C 0.3412(5) 0.5411(4) -0.0363(2) 0.047(2) Uani 1 1 d . . . . .
H82A H 0.346957 0.585669 -0.046561 0.071 Uiso 1 1 calc R U . . .
H82B H 0.309825 0.528759 -0.051867 0.071 Uiso 1 1 calc R U . . .
H82C H 0.394254 0.503769 -0.038737 0.071 Uiso 1 1 calc R U . . .
C83 C 0.2996(5) 0.5489(4) 0.0069(2) 0.0428(19) Uani 1 1 d . . . . .
C84 C 0.2395(4) 0.5249(4) 0.0211(2) 0.0439(19) Uani 1 1 d . . . . .
H84 H 0.225549 0.503016 0.002190 0.053 Uiso 1 1 calc R U . . .
C85 C 0.1946(4) 0.5290(4) 0.0615(2) 0.0400(18) Uani 1 1 d . . . . .
C86 C 0.1244(4) 0.5075(4) 0.0714(2) 0.0414(18) Uani 1 1 d . . . . .
C87 C 0.0923(5) 0.4845(4) 0.0449(2) 0.053(2) Uani 1 1 d . . . . .
H87 H 0.118526 0.477889 0.017401 0.063 Uiso 1 1 calc R U . . .
C88 C 0.0244(5) 0.4715(5) 0.0577(2) 0.055(2) Uani 1 1 d . . . . .
H88 H 0.000165 0.459661 0.039068 0.066 Uiso 1 1 calc R U . . .
C89 C -0.0092(5) 0.4756(4) 0.0980(2) 0.053(2) Uani 1 1 d . . . . .
H89 H -0.054777 0.463127 0.107973 0.064 Uiso 1 1 calc R U . . .
C90 C 0.0254(5) 0.4989(4) 0.1248(2) 0.0428(19) Uani 1 1 d . . . . .
C91 C -0.0112(4) 0.5116(3) 0.1685(2) 0.0387(18) Uani 1 1 d . . . . .
C92 C -0.0844(4) 0.5111(4) 0.1852(2) 0.0408(18) Uani 1 1 d . . . . .
H92 H -0.113230 0.502517 0.167752 0.049 Uiso 1 1 calc R U . . .
C93 C -0.1219(4) 0.5220(4) 0.2254(2) 0.0384(17) Uani 1 1 d . . . . .
C94 C -0.2053(4) 0.5212(4) 0.2396(2) 0.048(2) Uani 1 1 d . . . . .
H94A H -0.210576 0.500737 0.266789 0.072 Uiso 1 1 calc R U . . .
H94B H -0.215028 0.492801 0.221328 0.072 Uiso 1 1 calc R U . . .
H94C H -0.244432 0.569500 0.239874 0.072 Uiso 1 1 calc R U . . .
C95 C -0.1062(5) 0.5450(4) 0.2939(2) 0.0441(19) Uani 1 1 d . . . . .
C96 C -0.1858(4) 0.5807(4) 0.3124(2) 0.048(2) Uani 1 1 d . . . . .
H96 H -0.225927 0.599790 0.296831 0.058 Uiso 1 1 calc R U . . .
C97 C -0.2048(5) 0.5877(4) 0.3530(2) 0.053(2) Uani 1 1 d . . . . .
H97 H -0.258729 0.611298 0.366112 0.063 Uiso 1 1 calc R U . . .
C98 C -0.1438(5) 0.5595(4) 0.3761(2) 0.053(2) Uani 1 1 d . . . . .
H98 H -0.157524 0.563436 0.404496 0.064 Uiso 1 1 calc R U . . .
C99 C -0.0631(5) 0.5260(4) 0.3568(2) 0.048(2) Uani 1 1 d . . . . .
H99 H -0.022668 0.508320 0.372201 0.057 Uiso 1 1 calc R U . . .
C100 C -0.0429(4) 0.5188(4) 0.3150(2) 0.0380(17) Uani 1 1 d . . . . .
C101 C 0.3164(5) 0.1054(4) 0.3244(2) 0.047(2) Uani 1 1 d . . . . .
C102 C 0.2707(5) 0.0655(4) 0.3216(2) 0.051(2) Uani 1 1 d . . . . .
H102 H 0.221419 0.072873 0.340082 0.062 Uiso 1 1 calc R U . . .
C103 C 0.2962(5) 0.0164(4) 0.2928(2) 0.060(2) Uani 1 1 d . . . . .
H103 H 0.265246 -0.011334 0.292325 0.072 Uiso 1 1 calc R U . . .
C104 C 0.3657(6) 0.0051(5) 0.2641(3) 0.072(3) Uani 1 1 d . . . . .
H104 H 0.380599 -0.028500 0.243608 0.086 Uiso 1 1 calc R U . . .
C105 C 0.4127(6) 0.0422(4) 0.2652(3) 0.066(3) Uani 1 1 d . . . . .
H105 H 0.461859 0.033437 0.246428 0.080 Uiso 1 1 calc R U . . .
C106 C 0.3869(5) 0.0943(4) 0.2949(2) 0.048(2) Uani 1 1 d . . . . .
C107 C 0.5658(5) 0.0477(4) 0.2912(3) 0.062(2) Uani 1 1 d . . . . .
H10A H 0.540893 0.013106 0.301526 0.093 Uiso 1 1 calc R U . . .
H10B H 0.610523 0.039953 0.304313 0.093 Uiso 1 1 calc R U . . .
H10C H 0.585459 0.042485 0.262130 0.093 Uiso 1 1 calc R U . . .
C108 C 0.5050(5) 0.1209(4) 0.3001(2) 0.052(2) Uani 1 1 d . . . . .
C109 C 0.5289(5) 0.1738(4) 0.3091(2) 0.047(2) Uani 1 1 d . . . . .
H109 H 0.582553 0.161675 0.311859 0.057 Uiso 1 1 calc R U . . .
C110 C 0.4758(4) 0.2450(4) 0.3144(2) 0.0443(19) Uani 1 1 d . . . . .
C111 C 0.5070(4) 0.2995(4) 0.3228(2) 0.0419(18) Uani 1 1 d . . . . .
C112 C 0.5840(5) 0.2856(4) 0.3292(2) 0.052(2) Uani 1 1 d . . . . .
H112 H 0.623619 0.239462 0.326426 0.062 Uiso 1 1 calc R U . . .
C113 C 0.5998(5) 0.3407(4) 0.3394(2) 0.053(2) Uani 1 1 d . . . . .
H113 H 0.650249 0.332135 0.345648 0.064 Uiso 1 1 calc R U . . .
C114 C 0.5450(5) 0.4081(4) 0.3410(2) 0.053(2) Uani 1 1 d . . . . .
H114 H 0.556739 0.446786 0.347128 0.064 Uiso 1 1 calc R U . . .
C115 C 0.4710(5) 0.4169(4) 0.3330(2) 0.0412(18) Uani 1 1 d . . . . .
C116 C 0.4043(4) 0.4865(4) 0.33295(19) 0.0355(17) Uani 1 1 d . . . . .
C117 C 0.4055(4) 0.5455(4) 0.3494(2) 0.0415(18) Uani 1 1 d . . . . .
H117 H 0.451895 0.539971 0.359029 0.050 Uiso 1 1 calc R U . . .
C118 C 0.3446(5) 0.6122(4) 0.3530(2) 0.0448(19) Uani 1 1 d . . . . .
C119 C 0.3553(5) 0.6684(4) 0.3716(2) 0.053(2) Uani 1 1 d . . . . .
H11A H 0.336414 0.712477 0.356290 0.080 Uiso 1 1 calc R U . . .
H11B H 0.412099 0.655733 0.371565 0.080 Uiso 1 1 calc R U . . .
H11C H 0.324617 0.674710 0.399292 0.080 Uiso 1 1 calc R U . . .
C120 C 0.2107(4) 0.6848(3) 0.3378(2) 0.0398(18) Uani 1 1 d . . . . .
C121 C 0.1803(5) 0.7369(4) 0.3656(2) 0.047(2) Uani 1 1 d . . . . .
H121 H 0.205609 0.733261 0.387432 0.056 Uiso 1 1 calc R U . . .
C122 C 0.1135(5) 0.7944(4) 0.3619(2) 0.047(2) Uani 1 1 d . . . . .
H122 H 0.094010 0.831371 0.380757 0.056 Uiso 1 1 calc R U . . .
C123 C 0.0733(5) 0.7994(4) 0.3309(2) 0.050(2) Uani 1 1 d . . . . .
H123 H 0.027256 0.839689 0.328351 0.060 Uiso 1 1 calc R U . . .
C124 C 0.1020(5) 0.7447(4) 0.3042(2) 0.049(2) Uani 1 1 d . . . . .
H124 H 0.074005 0.746579 0.283690 0.059 Uiso 1 1 calc R U . . .
C125 C 0.1718(4) 0.6865(4) 0.3069(2) 0.0400(18) Uani 1 1 d . . . . .
C126 C 0.2460(4) 0.3827(4) 0.1220(2) 0.0374(17) Uani 1 1 d . . . . .
C127 C 0.3052(5) 0.3810(4) 0.0888(2) 0.0432(19) Uani 1 1 d . . . . .
H127 H 0.328564 0.415813 0.085817 0.052 Uiso 1 1 calc R U . . .
C128 C 0.3318(5) 0.3300(4) 0.0594(2) 0.054(2) Uani 1 1 d . . . . .
H128 H 0.373818 0.329715 0.037300 0.064 Uiso 1 1 calc R U . . .
C129 C 0.2975(5) 0.2795(4) 0.0621(2) 0.058(2) Uani 1 1 d . . . . .
H129 H 0.314420 0.245379 0.041704 0.069 Uiso 1 1 calc R U . . .
C130 C 0.2389(5) 0.2800(4) 0.0948(2) 0.046(2) Uani 1 1 d . . . . .
H130 H 0.216609 0.244531 0.097422 0.055 Uiso 1 1 calc R U . . .
C131 C 0.2112(4) 0.3301(4) 0.1239(2) 0.0393(18) Uani 1 1 d . . . . .
C132 C 0.0641(5) 0.2983(4) 0.1233(2) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.087496 0.318161 0.098649 0.076 Uiso 1 1 calc R U . . .
H13B H 0.006179 0.314007 0.125587 0.076 Uiso 1 1 calc R U . . .
H13C H 0.087569 0.246756 0.122368 0.076 Uiso 1 1 calc R U . . .
C133 C 0.0811(5) 0.3231(4) 0.1591(2) 0.0420(18) Uani 1 1 d . . . . .
C134 C 0.0259(4) 0.3308(4) 0.1953(2) 0.0422(19) Uani 1 1 d . . . . .
H134 H -0.020969 0.321885 0.195180 0.051 Uiso 1 1 calc R U . . .
C135 C 0.0330(4) 0.3500(4) 0.2308(2) 0.0366(17) Uani 1 1 d . . . . .
C136 C -0.0288(5) 0.3537(4) 0.2685(2) 0.0422(19) Uani 1 1 d . . . . .
C137 C -0.1022(5) 0.3520(4) 0.2693(2) 0.046(2) Uani 1 1 d . . . . .
H137 H -0.116774 0.346681 0.245156 0.056 Uiso 1 1 calc R U . . .
C138 C -0.1552(5) 0.3580(4) 0.3058(2) 0.054(2) Uani 1 1 d . . . . .
H138 H -0.207670 0.359564 0.306865 0.064 Uiso 1 1 calc R U . . .
C139 C -0.1309(5) 0.3619(4) 0.3411(2) 0.049(2) Uani 1 1 d . . . . .
H139 H -0.165623 0.364618 0.366605 0.059 Uiso 1 1 calc R U . . .
C140 C -0.0548(4) 0.3617(4) 0.3378(2) 0.0363(17) Uani 1 1 d . . . . .
C141 C -0.0178(4) 0.3646(4) 0.3717(2) 0.0409(18) Uani 1 1 d . . . . .
C142 C -0.0614(4) 0.3681(4) 0.4116(2) 0.0400(18) Uani 1 1 d . . . . .
H142 H -0.114144 0.368240 0.415695 0.048 Uiso 1 1 calc R U . . .
C143 C -0.0332(4) 0.3712(4) 0.4452(2) 0.0425(19) Uani 1 1 d . . . . .
C144 C -0.0858(5) 0.3765(4) 0.4870(2) 0.052(2) Uani 1 1 d . . . . .
H14A H -0.054920 0.343671 0.505402 0.079 Uiso 1 1 calc R U . . .
H14B H -0.131932 0.364552 0.485900 0.079 Uiso 1 1 calc R U . . .
H14C H -0.104435 0.424733 0.496756 0.079 Uiso 1 1 calc R U . . .
C145 C 0.0843(4) 0.3725(4) 0.4684(2) 0.0408(18) Uani 1 1 d . . . . .
C146 C 0.0510(5) 0.4150(4) 0.5013(2) 0.046(2) Uani 1 1 d . . . . .
H146 H -0.005116 0.439707 0.508397 0.055 Uiso 1 1 calc R U . . .
C147 C 0.1024(5) 0.4209(4) 0.5243(2) 0.048(2) Uani 1 1 d . . . . .
H147 H 0.081314 0.452040 0.546409 0.058 Uiso 1 1 calc R U . . .
C148 C 0.1845(5) 0.3815(4) 0.5149(2) 0.048(2) Uani 1 1 d . . . . .
H148 H 0.218204 0.385705 0.530992 0.057 Uiso 1 1 calc R U . . .
C149 C 0.2170(5) 0.3370(4) 0.4829(2) 0.0454(19) Uani 1 1 d . . . . .
H149 H 0.272537 0.309393 0.477813 0.054 Uiso 1 1 calc R U . . .
C150 C 0.1692(5) 0.3316(4) 0.4573(2) 0.046(2) Uani 1 1 d . . . . .
C151 C 0.2928(4) 0.4346(4) 0.4026(2) 0.0405(18) Uani 1 1 d . . . . .
C152 C 0.2435(4) 0.5050(4) 0.4100(2) 0.0433(19) Uani 1 1 d . . . . .
H152 H 0.202089 0.526821 0.395412 0.052 Uiso 1 1 calc R U . . .
C153 C 0.2532(5) 0.5439(4) 0.4381(2) 0.0461(19) Uani 1 1 d . . . . .
H153 H 0.222157 0.592800 0.441086 0.055 Uiso 1 1 calc R U . . .
C154 C 0.3079(5) 0.5109(4) 0.4612(2) 0.053(2) Uani 1 1 d . . . . .
H154 H 0.312107 0.536971 0.481575 0.063 Uiso 1 1 calc R U . . .
C155 C 0.3584(5) 0.4403(4) 0.4563(2) 0.049(2) Uani 1 1 d . . . . .
H155 H 0.397214 0.419073 0.472453 0.059 Uiso 1 1 calc R U . . .
C156 C 0.3506(4) 0.4020(4) 0.4276(2) 0.0421(18) Uani 1 1 d . . . . .
C157 C 0.5198(5) 0.3092(4) 0.4367(2) 0.057(2) Uani 1 1 d . . . . .
H15A H 0.513304 0.356082 0.424851 0.086 Uiso 1 1 calc R U . . .
H15B H 0.573969 0.276202 0.426281 0.086 Uiso 1 1 calc R U . . .
H15C H 0.511117 0.311584 0.466044 0.086 Uiso 1 1 calc R U . . .
C158 C 0.4610(4) 0.2846(4) 0.4263(2) 0.0437(19) Uani 1 1 d . . . . .
C159 C 0.4850(5) 0.2134(4) 0.4205(2) 0.0455(19) Uani 1 1 d . . . . .
H159 H 0.538815 0.184663 0.421331 0.055 Uiso 1 1 calc R U . . .
C160 C 0.4355(5) 0.1814(4) 0.4137(2) 0.052(2) Uani 1 1 d . . . . .
C161 C 0.4573(5) 0.1037(4) 0.4108(2) 0.052(2) Uani 1 1 d . . . . .
C162 C 0.5357(5) 0.0553(4) 0.4047(3) 0.061(2) Uani 1 1 d . . . . .
H162 H 0.579182 0.070621 0.402069 0.074 Uiso 1 1 calc R U . . .
C163 C 0.5489(6) -0.0149(5) 0.4024(3) 0.063(2) Uani 1 1 d . . . . .
H163 H 0.601745 -0.048789 0.399233 0.076 Uiso 1 1 calc R U . . .
C164 C 0.4855(6) -0.0365(5) 0.4048(3) 0.067(3) Uani 1 1 d . . . . .
H164 H 0.494600 -0.084753 0.401952 0.081 Uiso 1 1 calc R U . . .
C165 C 0.4055(5) 0.0155(4) 0.4117(2) 0.051(2) Uani 1 1 d . . . . .
C166 C 0.3276(5) 0.0051(4) 0.4151(2) 0.054(2) Uani 1 1 d . . . . .
C167 C 0.3261(6) -0.0610(4) 0.4069(2) 0.058(2) Uani 1 1 d . . . . .
H167 H 0.374302 -0.101067 0.404434 0.070 Uiso 1 1 calc R U . . .
C168 C 0.2560(6) -0.0700(4) 0.4022(2) 0.058(2) Uani 1 1 d . . . . .
C169 C 0.2651(6) -0.1425(4) 0.3896(3) 0.072(3) Uani 1 1 d . . . . .
H16A H 0.230374 -0.160996 0.409824 0.108 Uiso 1 1 calc R U . . .
H16B H 0.320818 -0.174556 0.387465 0.108 Uiso 1 1 calc R U . . .
H16C H 0.249906 -0.138611 0.363554 0.108 Uiso 1 1 calc R U . . .
C170 C 0.1203(6) -0.0210(4) 0.4047(3) 0.065(3) Uani 1 1 d . . . . .
C171 C 0.1072(6) -0.0214(4) 0.3663(3) 0.062(2) Uani 1 1 d . . . . .
H171 H 0.149253 -0.024336 0.343779 0.074 Uiso 1 1 calc R U . . .
C172 C 0.0351(6) -0.0178(4) 0.3601(3) 0.070(3) Uani 1 1 d . . . . .
H172 H 0.026820 -0.019786 0.333867 0.084 Uiso 1 1 calc R U . . .
C173 C -0.0274(6) -0.0109(5) 0.3949(3) 0.082(3) Uani 1 1 d . . . . .
H173 H -0.078855 -0.005881 0.391307 0.098 Uiso 1 1 calc R U . . .
C174 C -0.0159(7) -0.0113(5) 0.4323(3) 0.078(3) Uani 1 1 d . . . . .
H174 H -0.058299 -0.008471 0.454666 0.093 Uiso 1 1 calc R U . . .
C175 C 0.0572(7) -0.0157(5) 0.4386(3) 0.076(3) Uani 1 1 d . . . . .
C176 C 0.1552(5) 0.2110(4) 0.2707(2) 0.0418(18) Uani 1 1 d . . . . .
C177 C 0.1907(5) 0.1942(4) 0.2301(2) 0.047(2) Uani 1 1 d . . . . .
H177 H 0.227034 0.215710 0.216377 0.057 Uiso 1 1 calc R U . . .
C178 C 0.1758(5) 0.1486(4) 0.2093(2) 0.052(2) Uani 1 1 d . . . . .
H178 H 0.199006 0.140135 0.181583 0.062 Uiso 1 1 calc R U . . .
C179 C 0.1256(5) 0.1152(4) 0.2300(2) 0.057(2) Uani 1 1 d . . . . .
H179 H 0.113035 0.084241 0.216076 0.069 Uiso 1 1 calc R U . . .
C180 C 0.0928(5) 0.1259(4) 0.2712(2) 0.059(2) Uani 1 1 d . . . . .
H180 H 0.062465 0.099233 0.285465 0.071 Uiso 1 1 calc R U . . .
C181 C 0.1049(5) 0.1750(4) 0.2907(2) 0.048(2) Uani 1 1 d . . . . .
C182 C -0.0522(5) 0.1764(4) 0.3442(2) 0.053(2) Uani 1 1 d . . . . .
H18A H -0.098441 0.220104 0.351335 0.080 Uiso 1 1 calc R U . . .
H18B H -0.065207 0.136251 0.357284 0.080 Uiso 1 1 calc R U . . .
H18C H -0.038822 0.170760 0.315011 0.080 Uiso 1 1 calc R U . . .
C183 C 0.0182(5) 0.1797(4) 0.3582(2) 0.047(2) Uani 1 1 d . . . . .
C184 C 0.0094(5) 0.1827(4) 0.3998(2) 0.052(2) Uani 1 1 d . . . . .
H184 H -0.040127 0.186304 0.417101 0.063 Uiso 1 1 calc R U . . .
C185 C 0.0728(5) 0.1805(4) 0.4158(2) 0.052(2) Uani 1 1 d . . . . .
C186 C 0.0639(5) 0.1802(4) 0.4607(2) 0.052(2) Uani 1 1 d . . . . .
C187 C 0.0012(5) 0.1782(4) 0.4892(2) 0.058(2) Uani 1 1 d . . . . .
H187 H -0.044315 0.176696 0.481323 0.070 Uiso 1 1 calc R U . . .
C188 C 0.0014(6) 0.1781(5) 0.5291(3) 0.068(3) Uani 1 1 d . . . . .
H188 H -0.044770 0.180571 0.549052 0.081 Uiso 1 1 calc R U . . .
C189 C 0.0721(5) 0.1742(4) 0.5398(2) 0.056(2) Uani 1 1 d . . . . .
H189 H 0.075886 0.169896 0.567286 0.067 Uiso 1 1 calc R U . . .
C190 C 0.1365(5) 0.1768(4) 0.5102(2) 0.050(2) Uani 1 1 d . . . . .
C191 C 0.2143(5) 0.1777(4) 0.5170(2) 0.053(2) Uani 1 1 d . . . . .
C192 C 0.2237(5) 0.1882(4) 0.5547(2) 0.052(2) Uani 1 1 d . . . . .
H192 H 0.182744 0.187026 0.577021 0.063 Uiso 1 1 calc R U . . .
C193 C 0.2893(5) 0.2004(4) 0.5626(2) 0.054(2) Uani 1 1 d . . . . .
C194 C 0.2881(5) 0.2154(5) 0.6069(2) 0.065(2) Uani 1 1 d . . . . .
H19D H 0.288680 0.173722 0.623808 0.097 Uiso 1 1 calc R U . . .
H19E H 0.239670 0.255641 0.617052 0.097 Uiso 1 1 calc R U . . .
H19F H 0.335314 0.226069 0.607516 0.097 Uiso 1 1 calc R U . . .
C195 C 0.4087(5) 0.2212(5) 0.5391(2) 0.065(3) Uani 1 1 d . . . . .
C196 C 0.3971(6) 0.2851(5) 0.5560(3) 0.065(3) Uani 1 1 d . . . . .
H196 H 0.344158 0.316661 0.565823 0.078 Uiso 1 1 calc R U . . .
C197 C 0.4614(7) 0.3032(6) 0.5585(3) 0.083(3) Uani 1 1 d . . . . .
H197 H 0.454326 0.346540 0.569512 0.100 Uiso 1 1 calc R U . . .
C198 C 0.5506(7) 0.1892(7) 0.5252(3) 0.090(4) Uani 1 1 d . . . . .
H198 H 0.602730 0.157618 0.514003 0.108 Uiso 1 1 calc R U . . .
C199 C 0.5390(7) 0.2521(8) 0.5435(3) 0.090(4) Uani 1 1 d . . . . .
H199 H 0.584634 0.260953 0.546049 0.107 Uiso 1 1 calc R U . . .
C200 C 0.4833(6) 0.1750(5) 0.5242(3) 0.077(3) Uani 1 1 d . . . . .
C201 C 0.5258(5) 0.3707(4) 0.1066(2) 0.058(2) Uani 1 1 d . . . . .
H20A H 0.504692 0.418242 0.095149 0.086 Uiso 1 1 calc R U . . .
H20B H 0.552030 0.336572 0.084809 0.086 Uiso 1 1 calc R U . . .
H20C H 0.564664 0.368703 0.122483 0.086 Uiso 1 1 calc R U . . .
C202 C 0.4577(4) 0.3531(4) 0.1334(2) 0.047(2) Uani 1 1 d . . . . .
C203 C 0.4562(4) 0.2846(4) 0.1334(2) 0.047(2) Uani 1 1 d . . . . .
H203 H 0.497129 0.251628 0.115094 0.057 Uiso 1 1 calc R U . . .
C204 C 0.4004(5) 0.2625(4) 0.1578(2) 0.0433(19) Uani 1 1 d . . . . .
C205 C 0.4072(5) 0.1882(4) 0.1544(3) 0.060(2) Uani 1 1 d . . . . .
H20D H 0.394723 0.168642 0.181342 0.091 Uiso 1 1 calc R U . . .
H20E H 0.461816 0.160018 0.141152 0.091 Uiso 1 1 calc R U . . .
H20F H 0.369560 0.187184 0.138548 0.091 Uiso 1 1 calc R U . . .
C206 C -0.1192(5) 0.7388(4) 0.2933(2) 0.065(3) Uani 1 1 d . . . . .
H20G H -0.103104 0.774538 0.276341 0.097 Uiso 1 1 calc R U . . .
H20H H -0.161632 0.761661 0.316118 0.097 Uiso 1 1 calc R U . . .
H20I H -0.138890 0.714180 0.277436 0.097 Uiso 1 1 calc R U . . .
C207 C -0.0458(4) 0.6848(4) 0.3090(2) 0.0418(18) Uani 1 1 d . . . . .
C208 C -0.0391(4) 0.6843(4) 0.3491(2) 0.0412(18) Uani 1 1 d . . . . .
H208 H -0.082025 0.717230 0.366611 0.049 Uiso 1 1 calc R U . . .
C209 C 0.0251(5) 0.6397(4) 0.3653(2) 0.0429(19) Uani 1 1 d . . . . .
C210 C 0.0283(5) 0.6504(4) 0.4080(2) 0.051(2) Uani 1 1 d . . . . .
H21A H -0.004355 0.627854 0.426761 0.077 Uiso 1 1 calc R U . . .
H21B H 0.007493 0.700921 0.413499 0.077 Uiso 1 1 calc R U . . .
H21C H 0.083725 0.629189 0.411545 0.077 Uiso 1 1 calc R U . . .
Cl1 Cl 0.64136(16) 0.04224(14) 0.13897(8) 0.0762(7) Uani 1 1 d . . . . .
Cl2 Cl 0.80722(12) 0.39935(11) 0.13497(6) 0.0509(5) Uani 1 1 d . . . . .
Cl3 Cl 0.79371(18) 0.95446(16) 0.33746(9) 0.0855(8) Uani 1 1 d . . . . .
Cl4 Cl 0.7443(3) 0.2614(2) 0.42329(15) 0.1641(19) Uani 1 1 d . . . . .
Dy1 Dy 0.18375(2) 0.79819(2) 0.07795(2) 0.03156(9) Uani 1 1 d . . . . .
Dy2 Dy 0.25794(2) 0.62614(2) 0.21100(2) 0.03148(9) Uani 1 1 d . . . . .
Dy3 Dy 0.15111(2) 0.55187(2) 0.15946(2) 0.03128(9) Uani 1 1 d . . . . .
Dy4 Dy 0.12795(2) 0.55049(2) 0.28122(2) 0.03003(8) Uani 1 1 d . . . . .
Dy5 Dy 0.29683(2) 0.41456(2) 0.20625(2) 0.03037(8) Uani 1 1 d . . . . .
Dy6 Dy 0.31597(2) 0.38616(2) 0.30930(2) 0.03149(9) Uani 1 1 d . . . . .
Dy7 Dy 0.12798(2) 0.37144(2) 0.29732(2) 0.03122(9) Uani 1 1 d . . . . .
Dy8 Dy 0.25595(2) 0.17524(2) 0.41721(2) 0.03793(9) Uani 1 1 d . . . . .
N1 N 0.3935(3) 0.7467(3) 0.14713(17) 0.0401(15) Uani 1 1 d . . . . .
H1 H 0.349933 0.746094 0.140982 0.048 Uiso 1 1 calc R U . . .
N2 N 0.1466(3) 0.9209(3) 0.10420(16) 0.0365(14) Uani 1 1 d . . . . .
N3 N -0.0519(4) 0.9129(3) 0.02665(18) 0.0446(16) Uani 1 1 d . . . . .
H3 H -0.036586 0.884055 0.048066 0.054 Uiso 1 1 d R U . . .
N4 N 0.3572(4) 0.9213(3) 0.03408(17) 0.0465(16) Uani 1 1 d . . . . .
H4A H 0.316315 0.909347 0.045917 0.056 Uiso 1 1 calc R U . . .
N5 N 0.2183(3) 0.7713(3) 0.00323(16) 0.0390(15) Uani 1 1 d . . . . .
N6 N 0.0043(4) 0.6854(3) 0.08029(17) 0.0442(16) Uani 1 1 d . . . . .
H6 H 0.045964 0.691609 0.085284 0.053 Uiso 1 1 calc R U . . .
N7 N 0.5080(3) 0.4442(3) 0.22992(16) 0.0399(15) Uani 1 1 d . . . . .
H7 H 0.457826 0.467373 0.228156 0.048 Uiso 1 1 calc R U . . .
N8 N 0.3168(3) 0.6991(3) 0.24086(16) 0.0368(14) Uani 1 1 d . . . . .
N9 N 0.0564(4) 0.8505(3) 0.20257(17) 0.0455(16) Uani 1 1 d . . . . .
H9A H 0.092305 0.807448 0.199177 0.055 Uiso 1 1 calc R U . . .
N10 N 0.3204(4) 0.5813(3) 0.03249(17) 0.0455(16) Uani 1 1 d . . . . .
H10 H 0.293014 0.583360 0.057356 0.055 Uiso 1 1 calc R U . . .
N11 N 0.0906(3) 0.5133(3) 0.11082(16) 0.0379(14) Uani 1 1 d . . . . .
N12 N -0.0838(3) 0.5338(3) 0.25202(17) 0.0414(15) Uani 1 1 d . . . . .
H12A H -0.036161 0.534743 0.241141 0.050 Uiso 1 1 calc R U . . .
N13 N 0.4296(4) 0.1360(3) 0.29863(19) 0.0549(18) Uani 1 1 d . . . . .
H13D H 0.400577 0.181388 0.300316 0.066 Uiso 1 1 calc R U . . .
N14 N 0.4529(3) 0.3641(3) 0.32412(16) 0.0387(14) Uani 1 1 d . . . . .
N15 N 0.2787(4) 0.6248(3) 0.33885(16) 0.0422(15) Uani 1 1 d . . . . .
H15 H 0.278101 0.587726 0.328093 0.051 Uiso 1 1 calc R U . . .
N16 N 0.1478(4) 0.3345(3) 0.15746(17) 0.0416(15) Uani 1 1 d . . . . .
H16 H 0.153678 0.346513 0.180256 0.050 Uiso 1 1 calc R U . . .
N17 N -0.0046(3) 0.3578(3) 0.30235(16) 0.0383(14) Uani 1 1 d . . . . .
N18 N 0.0400(4) 0.3673(3) 0.44079(17) 0.0452(16) Uani 1 1 d . . . . .
H18 H 0.067372 0.360038 0.415873 0.054 Uiso 1 1 calc R U . . .
N19 N 0.3921(4) 0.3285(3) 0.42142(17) 0.0419(15) Uani 1 1 d . . . . .
H19 H 0.364607 0.308583 0.412227 0.050 Uiso 1 1 calc R U . . .
N20 N 0.3951(4) 0.0840(3) 0.41408(17) 0.0444(16) Uani 1 1 d . . . . .
N21 N 0.1895(4) -0.0192(3) 0.41019(18) 0.0544(18) Uani 1 1 d . . . . .
H21D H 0.188552 0.019509 0.419854 0.065 Uiso 1 1 calc R U . . .
N22 N 0.0813(4) 0.1838(3) 0.33294(18) 0.0447(16) Uani 1 1 d . . . . .
H22A H 0.114626 0.193671 0.343987 0.054 Uiso 1 1 calc R U . . .
N23 N 0.1348(4) 0.1778(3) 0.47146(17) 0.0482(17) Uani 1 1 d . . . . .
N24 N 0.3479(4) 0.1998(3) 0.53357(19) 0.0528(18) Uani 1 1 d . . . . .
H24X H 0.328069 0.207719 0.510426 0.063 Uiso 1 1 d R U . . .
O1 O 0.3504(3) 0.6363(2) 0.15904(13) 0.0383(12) Uani 1 1 d . . . . .
O2 O 0.2562(3) 0.8091(2) 0.12434(13) 0.0392(12) Uani 1 1 d . . . . .
O3 O 0.0768(3) 0.8888(2) 0.05459(13) 0.0409(12) Uani 1 1 d . . . . .
O4 O 0.0190(3) 0.8373(3) -0.03897(16) 0.0549(15) Uani 1 1 d . . . . .
H4X H 0.033704 0.863701 -0.021676 0.066 Uiso 1 1 d R U . . .
O5 O 0.5013(3) 0.8624(3) 0.05715(18) 0.0655(16) Uani 1 1 d . . . . .
H5X H 0.477895 0.848071 0.038017 0.079 Uiso 1 1 d R U . . .
O6 O 0.2684(3) 0.8492(2) 0.03535(14) 0.0419(12) Uani 1 1 d . . . . .
O7 O 0.1218(3) 0.7287(2) 0.05795(14) 0.0441(13) Uani 1 1 d . . . . .
O8 O 0.0500(3) 0.6526(2) 0.14974(14) 0.0398(12) Uani 1 1 d . . . . .
O9 O 0.4035(3) 0.3786(2) 0.24429(13) 0.0354(11) Uani 1 1 d . . . . .
O10 O 0.3780(3) 0.5628(2) 0.23505(13) 0.0376(11) Uani 1 1 d . . . . .
O11 O 0.1874(3) 0.7495(2) 0.21254(14) 0.0392(12) Uani 1 1 d . . . . .
O12 O 0.0907(3) 0.7958(2) 0.13119(13) 0.0403(12) Uani 1 1 d . . . . .
O13 O 0.2849(3) 0.6936(2) 0.07609(13) 0.0394(12) Uani 1 1 d . . . . .
O14 O 0.2103(3) 0.5533(2) 0.08993(13) 0.0405(12) Uani 1 1 d . . . . .
O15 O 0.0374(3) 0.5206(2) 0.18788(13) 0.0368(11) Uani 1 1 d . . . . .
O16 O 0.0333(3) 0.4895(2) 0.29523(13) 0.0371(11) Uani 1 1 d . . . . .
O17 O 0.2941(3) 0.1558(2) 0.35137(14) 0.0458(13) Uani 1 1 d . . . . .
O18 O 0.4037(3) 0.2672(2) 0.31230(13) 0.0401(12) Uani 1 1 d . . . . .
O19 O 0.3444(3) 0.4892(2) 0.31889(13) 0.0387(12) Uani 1 1 d . . . . .
O20 O 0.1975(3) 0.6307(2) 0.28181(13) 0.0390(12) Uani 1 1 d . . . . .
O21 O 0.2223(3) 0.4270(2) 0.15262(14) 0.0392(12) Uani 1 1 d . . . . .
O22 O 0.0930(3) 0.3634(2) 0.23492(13) 0.0376(11) Uani 1 1 d . . . . .
O23 O 0.0521(3) 0.3650(2) 0.36262(13) 0.0404(12) Uani 1 1 d . . . . .
O24 O 0.1961(3) 0.2914(2) 0.42564(13) 0.0428(12) Uani 1 1 d . . . . .
O25 O 0.2867(3) 0.3947(2) 0.37632(14) 0.0422(12) Uani 1 1 d . . . . .
O26 O 0.3626(3) 0.2177(2) 0.40950(15) 0.0480(13) Uani 1 1 d . . . . .
O27 O 0.2637(3) 0.0583(2) 0.42498(15) 0.0512(14) Uani 1 1 d . . . . .
O28 O 0.0641(4) -0.0110(3) 0.47393(18) 0.0765(19) Uani 1 1 d . . . . .
H28X H 0.050826 -0.048620 0.490211 0.092 Uiso 1 1 d R U . . .
O29 O 0.1685(3) 0.2543(2) 0.29112(13) 0.0408(12) Uani 1 1 d . . . . .
O30 O 0.1374(3) 0.1868(3) 0.39471(14) 0.0475(13) Uani 1 1 d . . . . .
O31 O 0.2700(3) 0.1708(3) 0.48526(14) 0.0497(14) Uani 1 1 d . . . . .
O32 O 0.5017(4) 0.1180(3) 0.50903(18) 0.090(2) Uani 1 1 d . . . . .
H32X H 0.453311 0.109471 0.508123 0.108 Uiso 1 1 d R U . . .
O33 O 0.1365(3) 0.6109(2) 0.21858(13) 0.0375(12) Uani 1 1 d . . . . .
H33X H 0.091548 0.657638 0.220069 0.045 Uiso 1 1 d R U . . .
O34 O 0.2771(3) 0.5271(2) 0.17466(13) 0.0373(11) Uani 1 1 d . . . . .
H34X H 0.318358 0.522961 0.149402 0.045 Uiso 1 1 d R U . . .
O35 O 0.2669(3) 0.4937(2) 0.25879(14) 0.0428(12) Uani 1 1 d . . . . .
H35X H 0.306757 0.516029 0.258705 0.051 Uiso 1 1 d R U . . .
O36 O 0.1598(3) 0.4697(2) 0.23055(15) 0.0487(13) Uani 1 1 d . . . . .
H36X H 0.125569 0.442664 0.228610 0.058 Uiso 1 1 d R U . . .
O37 O 0.1770(3) 0.4473(2) 0.32131(13) 0.0361(11) Uani 1 1 d . . . . .
H37X H 0.159655 0.454358 0.351009 0.043 Uiso 1 1 d R U . . .
O38 O 0.2609(3) 0.3490(2) 0.26275(13) 0.0384(12) Uani 1 1 d . . . . .
H38X H 0.289604 0.297395 0.257701 0.046 Uiso 1 1 d R U . . .
O39 O 0.4076(3) 0.4021(2) 0.15609(14) 0.0398(12) Uani 1 1 d . . . . .
O40 O 0.3431(3) 0.2995(2) 0.18435(14) 0.0420(12) Uani 1 1 d . . . . .
O41 O 0.0061(3) 0.6432(2) 0.28230(14) 0.0436(13) Uani 1 1 d . . . . .
O42 O 0.0823(3) 0.5893(2) 0.34670(13) 0.0415(12) Uani 1 1 d . . . . .
O43 O 0.6224(6) 0.0354(4) 0.1815(2) 0.115(3) Uani 1 1 d . . . . .
O44 O 0.6756(5) -0.0236(4) 0.1193(2) 0.118(3) Uani 1 1 d . . . . .
O45 O 0.7093(6) 0.0700(5) 0.1297(3) 0.130(3) Uani 1 1 d . . . . .
O46 O 0.5786(5) 0.0921(4) 0.1221(2) 0.130(3) Uani 1 1 d . . . . .
O47 O 0.8322(4) 0.3682(3) 0.17242(19) 0.0780(19) Uani 1 1 d . . . . .
O48 O 0.7866(4) 0.4741(3) 0.13757(19) 0.0724(18) Uani 1 1 d . . . . .
O49 O 0.7406(3) 0.3848(3) 0.13065(16) 0.0587(15) Uani 1 1 d . . . . .
O50 O 0.8734(3) 0.3725(3) 0.10147(17) 0.0660(17) Uani 1 1 d . . . . .
O51 O 0.8535(5) 0.9676(5) 0.3067(2) 0.119(3) Uani 1 1 d . . . . .
O52 O 0.7471(5) 0.9242(4) 0.3198(3) 0.123(3) Uani 1 1 d . . . . .
O53 O 0.7361(5) 1.0224(5) 0.3549(3) 0.134(3) Uani 1 1 d . . . . .
O54 O 0.8298(5) 0.9076(4) 0.3674(2) 0.115(3) Uani 1 1 d . . . . .
O55 O 0.7105(7) 0.2119(7) 0.4491(4) 0.254(9) Uani 1 1 d . . . . .
O56 O 0.7591(6) 0.2380(7) 0.3793(3) 0.212(7) Uani 1 1 d . . . . .
O57 O 0.8189(6) 0.2530(6) 0.4377(4) 0.197(6) Uani 1 1 d . . . . .
O58 O 0.6933(6) 0.3355(5) 0.4290(4) 0.194(6) Uani 1 1 d . . . . .
O1W O 0.2003(3) 0.6589(2) 0.14636(13) 0.0360(11) Uani 1 1 d . . . . .
H1W1 H 0.241223 0.654988 0.121398 0.043 Uiso 1 1 d R U . . .
H1W2 H 0.156048 0.705354 0.147652 0.043 Uiso 1 1 d R U . . .
O2W O 0.2309(3) 0.3070(2) 0.34221(13) 0.0379(12) Uani 1 1 d . . . . .
H2W1 H 0.259294 0.255862 0.336537 0.045 Uiso 1 1 d R U . . .
H2W2 H 0.208574 0.314710 0.371251 0.045 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.323(7) . ?
C1 C2 1.367(10) . ?
C1 C6 1.447(10) . ?
C2 C3 1.352(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.409(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(10) . ?
C5 H5 0.9500 . ?
C6 N1 1.416(7) . ?
C7 C8 1.477(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.324(8) . ?
C8 C9 1.421(10) . ?
C9 C10 1.376(10) . ?
C9 H9 0.9500 . ?
C10 O2 1.296(7) . ?
C10 C11 1.498(10) . ?
C11 N2 1.353(7) . ?
C11 C12 1.400(10) . ?
C12 C13 1.407(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(10) . ?
C14 H14 0.9500 . ?
C15 N2 1.317(7) . ?
C15 C16 1.499(10) . ?
C16 O3 1.304(7) . ?
C16 C17 1.361(10) . ?
C17 C18 1.398(10) . ?
C17 H17 0.9500 . ?
C18 N3 1.308(8) . ?
C18 C19 1.509(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.386(11) . ?
C20 C25 1.391(11) . ?
C20 N3 1.431(8) . ?
C21 C22 1.386(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.410(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(11) . ?
C24 H24 0.9500 . ?
C25 O4 1.333(8) . ?
C26 C31 1.383(11) . ?
C26 C27 1.380(11) . ?
C26 O5 1.397(8) . ?
C27 C28 1.404(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.407(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(11) . ?
C30 H30 0.9500 . ?
C31 N4 1.411(7) . ?
C32 C33 1.485(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N4 1.314(8) . ?
C33 C34 1.406(11) . ?
C34 C35 1.396(10) . ?
C34 H34 0.9500 . ?
C35 O6 1.283(7) . ?
C35 C36 1.482(10) . ?
C36 N5 1.331(7) . ?
C36 C37 1.357(9) . ?
C37 C38 1.391(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(9) . ?
C39 H39 0.9500 . ?
C40 N5 1.353(7) . ?
C40 C41 1.492(10) . ?
C41 O7 1.283(7) . ?
C41 C42 1.383(10) . ?
C42 C43 1.439(10) . ?
C42 H42 0.9500 . ?
C43 N6 1.316(7) . ?
C43 C44 1.485(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.400(11) . ?
C45 C50 1.420(10) . ?
C45 N6 1.425(8) . ?
C46 C47 1.392(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.355(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.429(10) . ?
C49 H49 0.9500 . ?
C50 O8 1.303(7) . ?
C51 O9 1.335(7) . ?
C51 C56 1.380(10) . ?
C51 C52 1.417(10) . ?
C52 C53 1.345(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.400(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(10) . ?
C55 H55 0.9500 . ?
C56 N7 1.429(7) . ?
C57 C58 1.502(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 N7 1.318(8) . ?
C58 C59 1.367(10) . ?
C59 C60 1.366(10) . ?
C59 H59 0.9500 . ?
C60 O10 1.300(7) . ?
C60 C61 1.526(10) . ?
C61 N8 1.290(8) . ?
C61 C62 1.405(10) . ?
C62 C63 1.389(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.398(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(10) . ?
C64 H64 0.9500 . ?
C65 N8 1.357(7) . ?
C65 C66 1.461(10) . ?
C66 O11 1.288(7) . ?
C66 C67 1.419(10) . ?
C67 C68 1.395(11) . ?
C67 H67 0.9500 . ?
C68 N9 1.296(8) . ?
C68 C69 1.493(10) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 N9 1.388(8) . ?
C70 C71 1.392(11) . ?
C70 C75 1.426(10) . ?
C71 C72 1.382(11) . ?
C71 H71 0.9500 . ?
C72 C73 1.385(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.382(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.398(10) . ?
C74 H74 0.9500 . ?
C75 O12 1.336(7) . ?
C76 O13 1.320(7) . ?
C76 C77 1.427(10) . ?
C76 C81 1.439(10) . ?
C77 C78 1.343(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.382(10) . ?
C78 H78 0.9500 . ?
C79 C80 1.377(11) . ?
C79 H79 0.9500 . ?
C80 C81 1.387(10) . ?
C80 H80 0.9500 . ?
C81 N10 1.404(7) . ?
C82 C83 1.495(9) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 N10 1.344(8) . ?
C83 C84 1.351(10) . ?
C84 C85 1.431(10) . ?
C84 H84 0.9500 . ?
C85 O14 1.269(7) . ?
C85 C86 1.479(10) . ?
C86 N11 1.347(7) . ?
C86 C87 1.389(10) . ?
C87 C88 1.346(10) . ?
C87 H87 0.9500 . ?
C88 C89 1.373(10) . ?
C88 H88 0.9500 . ?
C89 C90 1.433(10) . ?
C89 H89 0.9500 . ?
C90 N11 1.321(8) . ?
C90 C91 1.497(9) . ?
C91 O15 1.302(8) . ?
C91 C92 1.345(10) . ?
C92 C93 1.390(10) . ?
C92 H92 0.9500 . ?
C93 N12 1.356(7) . ?
C93 C94 1.512(10) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.397(10) . ?
C95 N12 1.412(7) . ?
C95 C100 1.416(10) . ?
C96 C97 1.360(10) . ?
C96 H96 0.9500 . ?
C97 C98 1.429(11) . ?
C97 H97 0.9500 . ?
C98 C99 1.412(10) . ?
C98 H98 0.9500 . ?
C99 C100 1.399(10) . ?
C99 H99 0.9500 . ?
C100 O16 1.344(7) . ?
C101 O17 1.334(7) . ?
C101 C102 1.401(11) . ?
C101 C106 1.409(10) . ?
C102 C103 1.350(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.384(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.360(12) . ?
C104 H104 0.9500 . ?
C105 C106 1.416(10) . ?
C105 H105 0.9500 . ?
C106 N13 1.395(8) . ?
C107 C108 1.504(10) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 N13 1.319(8) . ?
C108 C109 1.396(11) . ?
C109 C110 1.420(10) . ?
C109 H109 0.9500 . ?
C110 O18 1.250(8) . ?
C110 C111 1.512(10) . ?
C111 N14 1.321(7) . ?
C111 C112 1.403(10) . ?
C112 C113 1.362(11) . ?
C112 H112 0.9500 . ?
C113 C114 1.366(11) . ?
C113 H113 0.9500 . ?
C114 C115 1.395(10) . ?
C114 H114 0.9500 . ?
C115 N14 1.324(7) . ?
C115 C116 1.492(10) . ?
C116 O19 1.282(7) . ?
C116 C117 1.390(9) . ?
C117 C118 1.400(10) . ?
C117 H117 0.9500 . ?
C118 N15 1.335(8) . ?
C118 C119 1.463(10) . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C120 C121 1.364(10) . ?
C120 C125 1.395(10) . ?
C120 N15 1.391(7) . ?
C121 C122 1.366(10) . ?
C121 H121 0.9500 . ?
C122 C123 1.399(11) . ?
C122 H122 0.9500 . ?
C123 C124 1.380(10) . ?
C123 H123 0.9500 . ?
C124 C125 1.402(10) . ?
C124 H124 0.9500 . ?
C125 O20 1.365(7) . ?
C126 O21 1.338(7) . ?
C126 C127 1.378(10) . ?
C126 C131 1.438(10) . ?
C127 C128 1.391(10) . ?
C127 H127 0.9500 . ?
C128 C129 1.389(11) . ?
C128 H128 0.9500 . ?
C129 C130 1.364(10) . ?
C129 H129 0.9500 . ?
C130 C131 1.370(9) . ?
C130 H130 0.9500 . ?
C131 N16 1.422(7) . ?
C132 C133 1.505(9) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 N16 1.326(7) . ?
C133 C134 1.392(10) . ?
C134 C135 1.361(9) . ?
C134 H134 0.9500 . ?
C135 O22 1.274(7) . ?
C135 C136 1.499(9) . ?
C136 N17 1.350(8) . ?
C136 C137 1.363(10) . ?
C137 C138 1.383(10) . ?
C137 H137 0.9500 . ?
C138 C139 1.397(10) . ?
C138 H138 0.9500 . ?
C139 C140 1.381(10) . ?
C139 H139 0.9500 . ?
C140 N17 1.337(7) . ?
C140 C141 1.487(10) . ?
C141 O23 1.259(7) . ?
C141 C142 1.412(9) . ?
C142 C143 1.379(10) . ?
C142 H142 0.9500 . ?
C143 N18 1.298(7) . ?
C143 C144 1.523(10) . ?
C144 H14A 0.9800 . ?
C144 H14B 0.9800 . ?
C144 H14C 0.9800 . ?
C145 C146 1.370(10) . ?
C145 N18 1.415(7) . ?
C145 C150 1.450(10) . ?
C146 C147 1.405(10) . ?
C146 H146 0.9500 . ?
C147 C148 1.399(11) . ?
C147 H147 0.9500 . ?
C148 C149 1.367(10) . ?
C148 H148 0.9500 . ?
C149 C150 1.414(11) . ?
C149 H149 0.9500 . ?
C150 O24 1.310(8) . ?
C151 O25 1.320(7) . ?
C151 C152 1.396(10) . ?
C151 C156 1.443(10) . ?
C152 C153 1.388(10) . ?
C152 H152 0.9500 . ?
C153 C154 1.357(11) . ?
C153 H153 0.9500 . ?
C154 C155 1.397(10) . ?
C154 H154 0.9500 . ?
C155 C156 1.376(10) . ?
C155 H155 0.9500 . ?
C156 N19 1.421(7) . ?
C157 C158 1.477(10) . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C158 N19 1.287(8) . ?
C158 C159 1.375(10) . ?
C159 C160 1.377(11) . ?
C159 H159 0.9500 . ?
C160 O26 1.303(8) . ?
C160 C161 1.496(11) . ?
C161 N20 1.333(9) . ?
C161 C162 1.394(11) . ?
C162 C163 1.372(11) . ?
C162 H162 0.9500 . ?
C163 C164 1.381(12) . ?
C163 H163 0.9500 . ?
C164 C165 1.441(11) . ?
C164 H164 0.9500 . ?
C165 N20 1.351(7) . ?
C165 C166 1.508(12) . ?
C166 O27 1.271(8) . ?
C166 C167 1.420(11) . ?
C167 C168 1.419(12) . ?
C167 H167 0.9500 . ?
C168 N21 1.267(9) . ?
C168 C169 1.524(10) . ?
C169 H16A 0.9800 . ?
C169 H16B 0.9800 . ?
C169 H16C 0.9800 . ?
C170 N21 1.346(10) . ?
C170 C171 1.389(12) . ?
C170 C175 1.422(12) . ?
C171 C172 1.367(12) . ?
C171 H171 0.9500 . ?
C172 C173 1.431(13) . ?
C172 H172 0.9500 . ?
C173 C174 1.342(13) . ?
C173 H173 0.9500 . ?
C174 C175 1.382(14) . ?
C174 H174 0.9500 . ?
C175 O28 1.259(11) . ?
C176 O29 1.302(7) . ?
C176 C177 1.409(10) . ?
C176 C181 1.416(10) . ?
C177 C178 1.365(10) . ?
C177 H177 0.9500 . ?
C178 C179 1.383(11) . ?
C178 H178 0.9500 . ?
C179 C180 1.402(11) . ?
C179 H179 0.9500 . ?
C180 C181 1.370(10) . ?
C180 H180 0.9500 . ?
C181 N22 1.416(7) . ?
C182 C183 1.508(10) . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C183 N22 1.310(8) . ?
C183 C184 1.396(10) . ?
C184 C185 1.384(11) . ?
C184 H184 0.9500 . ?
C185 O30 1.289(8) . ?
C185 C186 1.506(11) . ?
C186 C187 1.344(11) . ?
C186 N23 1.419(9) . ?
C187 C188 1.365(11) . ?
C187 H187 0.9500 . ?
C188 C189 1.406(12) . ?
C188 H188 0.9500 . ?
C189 C190 1.389(11) . ?
C189 H189 0.9500 . ?
C190 N23 1.329(8) . ?
C190 C191 1.511(12) . ?
C191 O31 1.291(8) . ?
C191 C192 1.385(11) . ?
C192 C193 1.410(11) . ?
C192 H192 0.9500 . ?
C193 N24 1.289(9) . ?
C193 C194 1.568(11) . ?
C194 H19D 0.9800 . ?
C194 H19E 0.9800 . ?
C194 H19F 0.9800 . ?
C195 C200 1.358(12) . ?
C195 C196 1.403(12) . ?
C195 N24 1.404(11) . ?
C196 C197 1.393(13) . ?
C196 H196 0.9500 . ?
C197 C199 1.432(15) . ?
C197 H197 0.9500 . ?
C198 C200 1.387(14) . ?
C198 C199 1.409(15) . ?
C198 H198 0.9500 . ?
C199 H199 0.9500 . ?
C200 O32 1.218(11) . ?
C201 C202 1.519(10) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 O39 1.262(8) . ?
C202 C203 1.414(11) . ?
C203 C204 1.359(10) . ?
C203 H203 0.9500 . ?
C204 O40 1.270(8) . ?
C204 C205 1.492(10) . ?
C205 H20D 0.9800 . ?
C205 H20E 0.9800 . ?
C205 H20F 0.9800 . ?
C206 C207 1.559(10) . ?
C206 H20G 0.9800 . ?
C206 H20H 0.9800 . ?
C206 H20I 0.9800 . ?
C207 O41 1.272(8) . ?
C207 C208 1.399(10) . ?
C208 C209 1.388(10) . ?
C208 H208 0.9500 . ?
C209 O42 1.260(8) . ?
C209 C210 1.516(10) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
Cl1 O43 1.421(7) . ?
Cl1 O44 1.418(7) . ?
Cl1 O46 1.418(7) . ?
Cl1 O45 1.523(9) . ?
Cl2 O49 1.410(6) . ?
Cl2 O48 1.439(6) . ?
Cl2 O50 1.445(6) . ?
Cl2 O47 1.463(6) . ?
Cl3 O51 1.428(7) . ?
Cl3 O54 1.430(8) . ?
Cl3 O53 1.477(8) . ?
Cl3 O52 1.483(8) . ?
Cl4 O58 1.459(9) . ?
Cl4 O55 1.498(10) . ?
Cl4 O57 1.509(9) . ?
Cl4 O56 1.556(12) . ?
Dy1 O12 2.211(5) . ?
Dy1 O13 2.244(4) . ?
Dy1 O6 2.356(5) . ?
Dy1 O7 2.360(5) . ?
Dy1 O2 2.367(5) . ?
Dy1 O3 2.374(5) . ?
Dy1 N2 2.541(6) . ?
Dy1 N5 2.549(5) . ?
Dy2 O1 2.220(5) . ?
Dy2 O33 2.332(5) . ?
Dy2 O34 2.354(4) . ?
Dy2 O11 2.365(4) . ?
Dy2 O10 2.391(5) . ?
Dy2 O20 2.418(4) . ?
Dy2 N8 2.545(6) . ?
Dy2 O1W 2.587(4) . ?
Dy3 O8 2.257(5) . ?
Dy3 O34 2.353(5) . ?
Dy3 O33 2.366(4) . ?
Dy3 O14 2.381(4) . ?
Dy3 O15 2.393(5) . ?
Dy3 O21 2.402(4) . ?
Dy3 N11 2.528(6) . ?
Dy3 O1W 2.636(4) . ?
Dy3 O36 2.815(5) . ?
Dy4 O42 2.310(4) . ?
Dy4 O36 2.334(5) . ?
Dy4 O41 2.329(5) . ?
Dy4 O35 2.357(5) . ?
Dy4 O33 2.367(4) . ?
Dy4 O37 2.389(5) . ?
Dy4 O20 2.440(5) . ?
Dy4 O16 2.448(5) . ?
Dy5 O39 2.299(4) . ?
Dy5 O40 2.320(5) . ?
Dy5 O36 2.332(5) . ?
Dy5 O38 2.355(4) . ?
Dy5 O35 2.366(4) . ?
Dy5 O34 2.380(4) . ?
Dy5 O9 2.446(5) . ?
Dy5 O21 2.469(5) . ?
Dy6 O25 2.238(5) . ?
Dy6 O37 2.349(5) . ?
Dy6 O18 2.371(5) . ?
Dy6 O38 2.386(5) . ?
Dy6 O9 2.411(4) . ?
Dy6 O19 2.427(4) . ?
Dy6 N14 2.554(6) . ?
Dy6 O35 2.665(5) . ?
Dy6 O2W 2.668(4) . ?
Dy7 O29 2.245(4) . ?
Dy7 O37 2.356(4) . ?
Dy7 O38 2.360(4) . ?
Dy7 O23 2.371(4) . ?
Dy7 O16 2.396(4) . ?
Dy7 O22 2.400(5) . ?
Dy7 N17 2.533(6) . ?
Dy7 O2W 2.594(4) . ?
Dy8 O17 2.226(5) . ?
Dy8 O24 2.231(5) . ?
Dy8 O27 2.337(5) . ?
Dy8 O31 2.385(5) . ?
Dy8 O26 2.390(5) . ?
Dy8 O30 2.402(5) . ?
Dy8 N20 2.529(6) . ?
Dy8 N23 2.547(6) . ?
N1 H1 0.8800 . ?
N3 H3 0.9199 . ?
N4 H4A 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7 0.8800 . ?
N9 H9A 0.8800 . ?
N10 H10 0.8800 . ?
N12 H12A 0.8800 . ?
N13 H13D 0.8800 . ?
N15 H15 0.8800 . ?
N16 H16 0.8800 . ?
N18 H18 0.8800 . ?
N19 H19 0.8800 . ?
N21 H21D 0.8800 . ?
N22 H22A 0.8800 . ?
N24 H24X 0.9200 . ?
O4 H4X 0.9800 . ?
O5 H5X 0.9798 . ?
O28 H28X 0.9801 . ?
O32 H32X 0.9800 . ?
O33 H33X 1.0000 . ?
O34 H34X 1.0001 . ?
O35 H35X 1.0008 . ?
O36 H36X 0.9996 . ?
O37 H37X 0.9995 . ?
O38 H38X 1.0000 . ?
O1W H1W1 0.9900 . ?
O1W H1W2 0.9901 . ?
O2W H2W1 0.9946 . ?
O2W H2W2 0.9873 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 124.8(6) . . ?
O1 C1 C6 117.6(6) . . ?
C2 C1 C6 117.6(7) . . ?
C3 C2 C1 120.5(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 123.5(7) . . ?
C2 C3 H3A 118.2 . . ?
C4 C3 H3A 118.2 . . ?
C3 C4 C5 117.5(7) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C6 C5 C4 119.2(7) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 N1 124.3(6) . . ?
C5 C6 C1 121.6(7) . . ?
N1 C6 C1 113.7(6) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 120.5(7) . . ?
N1 C8 C7 120.6(6) . . ?
C9 C8 C7 118.9(7) . . ?
C10 C9 C8 121.8(7) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
O2 C10 C9 125.7(6) . . ?
O2 C10 C11 113.0(6) . . ?
C9 C10 C11 121.2(6) . . ?
N2 C11 C12 120.2(6) . . ?
N2 C11 C10 114.6(6) . . ?
C12 C11 C10 125.1(7) . . ?
C13 C12 C11 118.0(7) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C14 121.0(7) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 116.4(7) . . ?
C13 C14 H14 121.8 . . ?
C15 C14 H14 121.8 . . ?
N2 C15 C14 122.6(6) . . ?
N2 C15 C16 114.8(5) . . ?
C14 C15 C16 122.6(6) . . ?
O3 C16 C17 122.1(7) . . ?
O3 C16 C15 115.1(6) . . ?
C17 C16 C15 122.8(7) . . ?
C16 C17 C18 123.7(7) . . ?
C16 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
N3 C18 C17 121.8(6) . . ?
N3 C18 C19 120.0(7) . . ?
C17 C18 C19 118.3(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.8(8) . . ?
C21 C20 N3 122.0(7) . . ?
C25 C20 N3 117.0(7) . . ?
C20 C21 C22 119.7(9) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 119.5(9) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 119.3(8) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 121.0(8) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
O4 C25 C24 123.9(8) . . ?
O4 C25 C20 116.6(7) . . ?
C24 C25 C20 119.6(8) . . ?
C31 C26 C27 120.6(8) . . ?
C31 C26 O5 116.0(7) . . ?
C27 C26 O5 123.3(8) . . ?
C26 C27 C28 118.7(9) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C29 C28 C27 121.0(9) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 119.6(8) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 119.4(9) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C26 120.7(8) . . ?
C30 C31 N4 117.3(7) . . ?
C26 C31 N4 121.5(6) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C34 120.3(7) . . ?
N4 C33 C32 119.3(7) . . ?
C34 C33 C32 120.3(7) . . ?
C35 C34 C33 123.2(7) . . ?
C35 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
O6 C35 C34 121.4(7) . . ?
O6 C35 C36 116.3(6) . . ?
C34 C35 C36 121.9(7) . . ?
N5 C36 C37 121.7(6) . . ?
N5 C36 C35 112.1(5) . . ?
C37 C36 C35 125.9(7) . . ?
C36 C37 C38 118.8(7) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C39 C38 C37 118.8(7) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C40 C39 C38 120.2(7) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
N5 C40 C39 119.8(7) . . ?
N5 C40 C41 113.7(5) . . ?
C39 C40 C41 126.5(7) . . ?
O7 C41 C42 123.1(7) . . ?
O7 C41 C40 115.6(6) . . ?
C42 C41 C40 121.3(6) . . ?
C41 C42 C43 121.9(7) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
N6 C43 C42 119.2(6) . . ?
N6 C43 C44 122.7(6) . . ?
C42 C43 C44 118.1(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 119.3(7) . . ?
C46 C45 N6 127.3(7) . . ?
C50 C45 N6 112.5(6) . . ?
C45 C46 C47 121.3(8) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 120.1(8) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 119.0(7) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C48 C49 C50 124.0(8) . . ?
C48 C49 H49 118.0 . . ?
C50 C49 H49 118.0 . . ?
O8 C50 C45 120.4(6) . . ?
O8 C50 C49 123.6(7) . . ?
C45 C50 C49 116.0(7) . . ?
O9 C51 C56 119.9(6) . . ?
O9 C51 C52 121.7(6) . . ?
C56 C51 C52 118.4(7) . . ?
C53 C52 C51 122.1(8) . . ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C52 C53 C54 118.9(7) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C55 C54 C53 120.4(7) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 120.0(7) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 120.0(7) . . ?
C51 C56 N7 116.0(6) . . ?
C55 C56 N7 123.9(6) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N7 C58 C59 120.9(6) . . ?
N7 C58 C57 119.7(6) . . ?
C59 C58 C57 119.4(7) . . ?
C58 C59 C60 125.2(7) . . ?
C58 C59 H59 117.4 . . ?
C60 C59 H59 117.4 . . ?
O10 C60 C59 125.1(6) . . ?
O10 C60 C61 112.6(6) . . ?
C59 C60 C61 122.3(7) . . ?
N8 C61 C62 123.4(6) . . ?
N8 C61 C60 115.6(6) . . ?
C62 C61 C60 120.8(7) . . ?
C63 C62 C61 116.5(7) . . ?
C63 C62 H62 121.7 . . ?
C61 C62 H62 121.7 . . ?
C62 C63 C64 119.2(7) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C65 C64 C63 120.2(7) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
N8 C65 C64 119.2(7) . . ?
N8 C65 C66 114.2(6) . . ?
C64 C65 C66 126.6(7) . . ?
O11 C66 C67 122.2(7) . . ?
O11 C66 C65 116.1(6) . . ?
C67 C66 C65 121.7(7) . . ?
C68 C67 C66 122.3(7) . . ?
C68 C67 H67 118.8 . . ?
C66 C67 H67 118.8 . . ?
N9 C68 C67 120.7(6) . . ?
N9 C68 C69 120.0(7) . . ?
C67 C68 C69 119.3(7) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N9 C70 C71 127.2(7) . . ?
N9 C70 C75 113.5(6) . . ?
C71 C70 C75 119.4(7) . . ?
C72 C71 C70 122.5(8) . . ?
C72 C71 H71 118.8 . . ?
C70 C71 H71 118.8 . . ?
C71 C72 C73 117.4(8) . . ?
C71 C72 H72 121.3 . . ?
C73 C72 H72 121.3 . . ?
C74 C73 C72 122.4(8) . . ?
C74 C73 H73 118.8 . . ?
C72 C73 H73 118.8 . . ?
C73 C74 C75 120.5(8) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
O12 C75 C74 123.1(6) . . ?
O12 C75 C70 118.9(6) . . ?
C74 C75 C70 117.9(7) . . ?
O13 C76 C77 124.4(6) . . ?
O13 C76 C81 119.6(6) . . ?
C77 C76 C81 115.8(6) . . ?
C78 C77 C76 121.5(7) . . ?
C78 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C77 C78 C79 121.8(8) . . ?
C77 C78 H78 119.1 . . ?
C79 C78 H78 119.1 . . ?
C80 C79 C78 120.0(7) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 119.9(7) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 N10 125.5(6) . . ?
C80 C81 C76 121.1(7) . . ?
N10 C81 C76 113.3(5) . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N10 C83 C84 118.5(6) . . ?
N10 C83 C82 120.4(6) . . ?
C84 C83 C82 121.1(7) . . ?
C83 C84 C85 127.0(7) . . ?
C83 C84 H84 116.5 . . ?
C85 C84 H84 116.5 . . ?
O14 C85 C84 122.6(6) . . ?
O14 C85 C86 116.8(6) . . ?
C84 C85 C86 120.5(6) . . ?
N11 C86 C87 120.4(6) . . ?
N11 C86 C85 112.4(6) . . ?
C87 C86 C85 127.2(7) . . ?
C88 C87 C86 120.8(7) . . ?
C88 C87 H87 119.6 . . ?
C86 C87 H87 119.6 . . ?
C87 C88 C89 119.0(7) . . ?
C87 C88 H88 120.5 . . ?
C89 C88 H88 120.5 . . ?
C88 C89 C90 119.0(7) . . ?
C88 C89 H89 120.5 . . ?
C90 C89 H89 120.5 . . ?
N11 C90 C89 120.0(6) . . ?
N11 C90 C91 116.9(6) . . ?
C89 C90 C91 123.1(7) . . ?
O15 C91 C92 125.3(6) . . ?
O15 C91 C90 111.6(6) . . ?
C92 C91 C90 123.1(7) . . ?
C91 C92 C93 126.2(7) . . ?
C91 C92 H92 116.9 . . ?
C93 C92 H92 116.9 . . ?
N12 C93 C92 120.0(6) . . ?
N12 C93 C94 119.9(6) . . ?
C92 C93 C94 120.1(6) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 N12 121.1(7) . . ?
C96 C95 C100 123.4(7) . . ?
N12 C95 C100 115.5(6) . . ?
C97 C96 C95 118.8(8) . . ?
C97 C96 H96 120.6 . . ?
C95 C96 H96 120.6 . . ?
C96 C97 C98 120.1(7) . . ?
C96 C97 H97 119.9 . . ?
C98 C97 H97 119.9 . . ?
C99 C98 C97 120.4(7) . . ?
C99 C98 H98 119.8 . . ?
C97 C98 H98 119.8 . . ?
C100 C99 C98 119.9(8) . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
O16 C100 C99 122.0(6) . . ?
O16 C100 C95 120.8(6) . . ?
C99 C100 C95 117.2(7) . . ?
O17 C101 C102 123.8(6) . . ?
O17 C101 C106 119.1(7) . . ?
C102 C101 C106 117.0(7) . . ?
C103 C102 C101 120.4(8) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C102 C103 C104 122.6(9) . . ?
C102 C103 H103 118.7 . . ?
C104 C103 H103 118.7 . . ?
C105 C104 C103 119.7(8) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C104 C105 C106 118.7(8) . . ?
C104 C105 H105 120.7 . . ?
C106 C105 H105 120.7 . . ?
N13 C106 C105 123.7(7) . . ?
N13 C106 C101 114.8(6) . . ?
C105 C106 C101 121.5(8) . . ?
C108 C107 H10A 109.5 . . ?
C108 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C108 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
N13 C108 C109 119.5(6) . . ?
N13 C108 C107 120.7(7) . . ?
C109 C108 C107 119.8(7) . . ?
C108 C109 C110 122.3(7) . . ?
C108 C109 H109 118.9 . . ?
C110 C109 H109 118.9 . . ?
O18 C110 C109 124.9(7) . . ?
O18 C110 C111 116.1(6) . . ?
C109 C110 C111 119.0(7) . . ?
N14 C111 C112 121.8(7) . . ?
N14 C111 C110 112.5(6) . . ?
C112 C111 C110 125.6(7) . . ?
C113 C112 C111 117.5(8) . . ?
C113 C112 H112 121.2 . . ?
C111 C112 H112 121.2 . . ?
C112 C113 C114 121.8(8) . . ?
C112 C113 H113 119.1 . . ?
C114 C113 H113 119.1 . . ?
C113 C114 C115 116.4(8) . . ?
C113 C114 H114 121.8 . . ?
C115 C114 H114 121.8 . . ?
N14 C115 C114 123.3(7) . . ?
N14 C115 C116 112.8(6) . . ?
C114 C115 C116 123.9(7) . . ?
O19 C116 C117 121.3(6) . . ?
O19 C116 C115 117.7(6) . . ?
C117 C116 C115 121.0(6) . . ?
C116 C117 C118 126.0(7) . . ?
C116 C117 H117 117.0 . . ?
C118 C117 H117 117.0 . . ?
N15 C118 C117 120.6(6) . . ?
N15 C118 C119 120.6(6) . . ?
C117 C118 C119 118.8(7) . . ?
C118 C119 H11A 109.5 . . ?
C118 C119 H11B 109.5 . . ?
H11A C119 H11B 109.5 . . ?
C118 C119 H11C 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C121 C120 C125 121.2(7) . . ?
C121 C120 N15 124.0(7) . . ?
C125 C120 N15 114.7(5) . . ?
C120 C121 C122 120.0(8) . . ?
C120 C121 H121 120.0 . . ?
C122 C121 H121 120.0 . . ?
C121 C122 C123 120.9(7) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 H122 119.5 . . ?
C124 C123 C122 118.7(8) . . ?
C124 C123 H123 120.7 . . ?
C122 C123 H123 120.7 . . ?
C123 C124 C125 120.9(8) . . ?
C123 C124 H124 119.5 . . ?
C125 C124 H124 119.5 . . ?
O20 C125 C120 121.0(6) . . ?
O20 C125 C124 120.7(7) . . ?
C120 C125 C124 118.1(6) . . ?
O21 C126 C127 124.8(6) . . ?
O21 C126 C131 119.0(6) . . ?
C127 C126 C131 116.2(6) . . ?
C126 C127 C128 122.1(7) . . ?
C126 C127 H127 118.9 . . ?
C128 C127 H127 118.9 . . ?
C129 C128 C127 120.6(7) . . ?
C129 C128 H128 119.7 . . ?
C127 C128 H128 119.7 . . ?
C130 C129 C128 118.3(7) . . ?
C130 C129 H129 120.9 . . ?
C128 C129 H129 120.9 . . ?
C129 C130 C131 122.2(7) . . ?
C129 C130 H130 118.9 . . ?
C131 C130 H130 118.9 . . ?
C130 C131 N16 124.0(6) . . ?
C130 C131 C126 120.5(7) . . ?
N16 C131 C126 115.4(5) . . ?
C133 C132 H13A 109.5 . . ?
C133 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C133 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
N16 C133 C134 119.8(6) . . ?
N16 C133 C132 122.1(6) . . ?
C134 C133 C132 118.0(7) . . ?
C135 C134 C133 125.9(7) . . ?
C135 C134 H134 117.1 . . ?
C133 C134 H134 117.1 . . ?
O22 C135 C134 123.1(6) . . ?
O22 C135 C136 115.7(6) . . ?
C134 C135 C136 121.2(7) . . ?
N17 C136 C137 122.2(6) . . ?
N17 C136 C135 113.6(6) . . ?
C137 C136 C135 124.2(7) . . ?
C136 C137 C138 118.9(7) . . ?
C136 C137 H137 120.6 . . ?
C138 C137 H137 120.6 . . ?
C137 C138 C139 119.5(7) . . ?
C137 C138 H138 120.3 . . ?
C139 C138 H138 120.3 . . ?
C140 C139 C138 118.0(7) . . ?
C140 C139 H139 121.0 . . ?
C138 C139 H139 121.0 . . ?
N17 C140 C139 122.3(6) . . ?
N17 C140 C141 111.7(5) . . ?
C139 C140 C141 126.1(6) . . ?
O23 C141 C142 123.2(7) . . ?
O23 C141 C140 116.8(6) . . ?
C142 C141 C140 120.0(7) . . ?
C143 C142 C141 124.9(7) . . ?
C143 C142 H142 117.6 . . ?
C141 C142 H142 117.6 . . ?
N18 C143 C142 119.0(6) . . ?
N18 C143 C144 120.2(6) . . ?
C142 C143 C144 120.8(7) . . ?
C143 C144 H14A 109.5 . . ?
C143 C144 H14B 109.5 . . ?
H14A C144 H14B 109.5 . . ?
C143 C144 H14C 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C146 C145 N18 123.2(7) . . ?
C146 C145 C150 123.1(7) . . ?
N18 C145 C150 113.6(6) . . ?
C145 C146 C147 117.9(8) . . ?
C145 C146 H146 121.1 . . ?
C147 C146 H146 121.1 . . ?
C148 C147 C146 120.6(7) . . ?
C148 C147 H147 119.7 . . ?
C146 C147 H147 119.7 . . ?
C149 C148 C147 121.2(7) . . ?
C149 C148 H148 119.4 . . ?
C147 C148 H148 119.4 . . ?
C148 C149 C150 121.0(7) . . ?
C148 C149 H149 119.5 . . ?
C150 C149 H149 119.5 . . ?
O24 C150 C149 124.6(7) . . ?
O24 C150 C145 119.2(7) . . ?
C149 C150 C145 116.1(7) . . ?
O25 C151 C152 124.9(7) . . ?
O25 C151 C156 117.9(6) . . ?
C152 C151 C156 117.1(7) . . ?
C153 C152 C151 121.9(8) . . ?
C153 C152 H152 119.1 . . ?
C151 C152 H152 119.1 . . ?
C154 C153 C152 118.8(7) . . ?
C154 C153 H153 120.6 . . ?
C152 C153 H153 120.6 . . ?
C153 C154 C155 122.8(7) . . ?
C153 C154 H154 118.6 . . ?
C155 C154 H154 118.6 . . ?
C156 C155 C154 118.5(7) . . ?
C156 C155 H155 120.7 . . ?
C154 C155 H155 120.7 . . ?
C155 C156 N19 125.4(6) . . ?
C155 C156 C151 120.8(7) . . ?
N19 C156 C151 113.7(6) . . ?
C158 C157 H15A 109.5 . . ?
C158 C157 H15B 109.5 . . ?
H15A C157 H15B 109.5 . . ?
C158 C157 H15C 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
N19 C158 C159 122.3(7) . . ?
N19 C158 C157 121.1(6) . . ?
C159 C158 C157 116.6(7) . . ?
C158 C159 C160 123.8(7) . . ?
C158 C159 H159 118.1 . . ?
C160 C159 H159 118.1 . . ?
O26 C160 C159 121.8(7) . . ?
O26 C160 C161 112.9(7) . . ?
C159 C160 C161 125.3(7) . . ?
N20 C161 C162 122.1(7) . . ?
N20 C161 C160 114.3(6) . . ?
C162 C161 C160 123.6(8) . . ?
C163 C162 C161 118.7(9) . . ?
C163 C162 H162 120.6 . . ?
C161 C162 H162 120.6 . . ?
C162 C163 C164 120.3(9) . . ?
C162 C163 H163 119.9 . . ?
C164 C163 H163 119.9 . . ?
C163 C164 C165 118.9(8) . . ?
C163 C164 H164 120.5 . . ?
C165 C164 H164 120.5 . . ?
N20 C165 C164 118.9(8) . . ?
N20 C165 C166 112.4(6) . . ?
C164 C165 C166 128.7(8) . . ?
O27 C166 C167 121.8(8) . . ?
O27 C166 C165 117.0(6) . . ?
C167 C166 C165 121.3(8) . . ?
C166 C167 C168 123.2(8) . . ?
C166 C167 H167 118.4 . . ?
C168 C167 H167 118.4 . . ?
N21 C168 C167 119.0(7) . . ?
N21 C168 C169 123.7(8) . . ?
C167 C168 C169 117.2(8) . . ?
C168 C169 H16A 109.5 . . ?
C168 C169 H16B 109.5 . . ?
H16A C169 H16B 109.5 . . ?
C168 C169 H16C 109.5 . . ?
H16A C169 H16C 109.5 . . ?
H16B C169 H16C 109.5 . . ?
N21 C170 C171 120.8(8) . . ?
N21 C170 C175 119.4(8) . . ?
C171 C170 C175 119.5(10) . . ?
C172 C171 C170 121.6(9) . . ?
C172 C171 H171 119.2 . . ?
C170 C171 H171 119.2 . . ?
C171 C172 C173 117.2(10) . . ?
C171 C172 H172 121.4 . . ?
C173 C172 H172 121.4 . . ?
C174 C173 C172 122.3(11) . . ?
C174 C173 H173 118.9 . . ?
C172 C173 H173 118.9 . . ?
C173 C174 C175 120.5(10) . . ?
C173 C174 H174 119.8 . . ?
C175 C174 H174 119.8 . . ?
O28 C175 C174 118.6(9) . . ?
O28 C175 C170 122.4(10) . . ?
C174 C175 C170 118.9(10) . . ?
O29 C176 C177 124.7(6) . . ?
O29 C176 C181 118.6(6) . . ?
C177 C176 C181 116.6(7) . . ?
C178 C177 C176 123.6(7) . . ?
C178 C177 H177 118.2 . . ?
C176 C177 H177 118.2 . . ?
C177 C178 C179 117.7(7) . . ?
C177 C178 H178 121.2 . . ?
C179 C178 H178 121.2 . . ?
C178 C179 C180 121.5(8) . . ?
C178 C179 H179 119.2 . . ?
C180 C179 H179 119.2 . . ?
C181 C180 C179 119.5(8) . . ?
C181 C180 H180 120.3 . . ?
C179 C180 H180 120.3 . . ?
C180 C181 N22 123.0(7) . . ?
C180 C181 C176 120.8(7) . . ?
N22 C181 C176 115.1(6) . . ?
C183 C182 H18A 109.5 . . ?
C183 C182 H18B 109.5 . . ?
H18A C182 H18B 109.5 . . ?
C183 C182 H18C 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
N22 C183 C184 122.2(7) . . ?
N22 C183 C182 122.0(6) . . ?
C184 C183 C182 115.6(7) . . ?
C185 C184 C183 119.9(8) . . ?
C185 C184 H184 120.0 . . ?
C183 C184 H184 120.0 . . ?
O30 C185 C184 124.1(7) . . ?
O30 C185 C186 116.0(7) . . ?
C184 C185 C186 119.5(7) . . ?
C187 C186 N23 120.5(7) . . ?
C187 C186 C185 127.9(8) . . ?
N23 C186 C185 111.5(6) . . ?
C186 C187 C188 121.6(9) . . ?
C186 C187 H187 119.2 . . ?
C188 C187 H187 119.2 . . ?
C187 C188 C189 117.7(8) . . ?
C187 C188 H188 121.1 . . ?
C189 C188 H188 121.1 . . ?
C190 C189 C188 120.1(8) . . ?
C190 C189 H189 120.0 . . ?
C188 C189 H189 120.0 . . ?
N23 C190 C189 121.0(8) . . ?
N23 C190 C191 112.7(6) . . ?
C189 C190 C191 126.3(8) . . ?
O31 C191 C192 122.3(8) . . ?
O31 C191 C190 115.8(7) . . ?
C192 C191 C190 121.8(7) . . ?
C191 C192 C193 125.2(8) . . ?
C191 C192 H192 117.4 . . ?
C193 C192 H192 117.4 . . ?
N24 C193 C192 120.0(7) . . ?
N24 C193 C194 121.5(8) . . ?
C192 C193 C194 118.5(8) . . ?
C193 C194 H19D 109.5 . . ?
C193 C194 H19E 109.5 . . ?
H19D C194 H19E 109.5 . . ?
C193 C194 H19F 109.5 . . ?
H19D C194 H19F 109.5 . . ?
H19E C194 H19F 109.5 . . ?
C200 C195 C196 121.3(10) . . ?
C200 C195 N24 113.1(9) . . ?
C196 C195 N24 125.5(7) . . ?
C197 C196 C195 121.4(10) . . ?
C197 C196 H196 119.3 . . ?
C195 C196 H196 119.3 . . ?
C196 C197 C199 115.6(11) . . ?
C196 C197 H197 122.2 . . ?
C199 C197 H197 122.2 . . ?
C200 C198 C199 117.6(11) . . ?
C200 C198 H198 121.2 . . ?
C199 C198 H198 121.2 . . ?
C198 C199 C197 123.0(11) . . ?
C198 C199 H199 118.5 . . ?
C197 C199 H199 118.5 . . ?
O32 C200 C195 127.9(11) . . ?
O32 C200 C198 111.0(10) . . ?
C195 C200 C198 121.1(11) . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
O39 C202 C203 124.8(7) . . ?
O39 C202 C201 115.0(7) . . ?
C203 C202 C201 120.2(6) . . ?
C204 C203 C202 124.7(7) . . ?
C204 C203 H203 117.7 . . ?
C202 C203 H203 117.7 . . ?
O40 C204 C203 125.3(7) . . ?
O40 C204 C205 116.3(7) . . ?
C203 C204 C205 118.4(7) . . ?
C204 C205 H20D 109.5 . . ?
C204 C205 H20E 109.5 . . ?
H20D C205 H20E 109.5 . . ?
C204 C205 H20F 109.5 . . ?
H20D C205 H20F 109.5 . . ?
H20E C205 H20F 109.5 . . ?
C207 C206 H20G 109.5 . . ?
C207 C206 H20H 109.5 . . ?
H20G C206 H20H 109.5 . . ?
C207 C206 H20I 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
O41 C207 C208 124.5(7) . . ?
O41 C207 C206 113.9(6) . . ?
C208 C207 C206 121.6(6) . . ?
C209 C208 C207 125.4(6) . . ?
C209 C208 H208 117.3 . . ?
C207 C208 H208 117.3 . . ?
O42 C209 C208 124.2(7) . . ?
O42 C209 C210 116.3(7) . . ?
C208 C209 C210 119.5(6) . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
O43 Cl1 O44 112.8(5) . . ?
O43 Cl1 O46 114.4(5) . . ?
O44 Cl1 O46 113.0(5) . . ?
O43 Cl1 O45 106.1(5) . . ?
O44 Cl1 O45 103.3(6) . . ?
O46 Cl1 O45 106.1(6) . . ?
O49 Cl2 O48 110.4(4) . . ?
O49 Cl2 O50 111.1(3) . . ?
O48 Cl2 O50 109.0(4) . . ?
O49 Cl2 O47 110.5(4) . . ?
O48 Cl2 O47 106.4(4) . . ?
O50 Cl2 O47 109.4(4) . . ?
O51 Cl3 O54 110.3(5) . . ?
O51 Cl3 O53 108.8(6) . . ?
O54 Cl3 O53 111.5(6) . . ?
O51 Cl3 O52 110.0(6) . . ?
O54 Cl3 O52 110.3(5) . . ?
O53 Cl3 O52 105.8(5) . . ?
O58 Cl4 O55 113.8(7) . . ?
O58 Cl4 O57 105.5(8) . . ?
O55 Cl4 O57 105.3(8) . . ?
O58 Cl4 O56 112.0(7) . . ?
O55 Cl4 O56 105.6(10) . . ?
O57 Cl4 O56 114.8(8) . . ?
O12 Dy1 O13 107.06(16) . . ?
O12 Dy1 O6 153.99(17) . . ?
O13 Dy1 O6 90.99(16) . . ?
O12 Dy1 O7 75.83(16) . . ?
O13 Dy1 O7 81.77(17) . . ?
O6 Dy1 O7 126.38(16) . . ?
O12 Dy1 O2 85.96(16) . . ?
O13 Dy1 O2 75.68(16) . . ?
O6 Dy1 O2 80.45(16) . . ?
O7 Dy1 O2 145.35(16) . . ?
O12 Dy1 O3 84.34(17) . . ?
O13 Dy1 O3 155.86(16) . . ?
O6 Dy1 O3 86.40(16) . . ?
O7 Dy1 O3 80.55(17) . . ?
O2 Dy1 O3 127.24(16) . . ?
O12 Dy1 N2 80.96(17) . . ?
O13 Dy1 N2 137.64(18) . . ?
O6 Dy1 N2 73.14(17) . . ?
O7 Dy1 N2 139.22(17) . . ?
O2 Dy1 N2 63.24(17) . . ?
O3 Dy1 N2 64.03(16) . . ?
O12 Dy1 N5 138.07(18) . . ?
O13 Dy1 N5 79.10(17) . . ?
O6 Dy1 N5 62.60(18) . . ?
O7 Dy1 N5 63.86(17) . . ?
O2 Dy1 N5 134.43(18) . . ?
O3 Dy1 N5 78.41(17) . . ?
N2 Dy1 N5 122.87(17) . . ?
O1 Dy2 O33 135.09(16) . . ?
O1 Dy2 O34 81.07(16) . . ?
O33 Dy2 O34 70.50(15) . . ?
O1 Dy2 O11 91.77(16) . . ?
O33 Dy2 O11 88.77(16) . . ?
O34 Dy2 O11 140.07(16) . . ?
O1 Dy2 O10 78.44(16) . . ?
O33 Dy2 O10 133.78(15) . . ?
O34 Dy2 O10 90.34(16) . . ?
O11 Dy2 O10 126.84(15) . . ?
O1 Dy2 O20 153.10(16) . . ?
O33 Dy2 O20 71.55(15) . . ?
O34 Dy2 O20 118.38(15) . . ?
O11 Dy2 O20 84.17(16) . . ?
O10 Dy2 O20 82.81(16) . . ?
O1 Dy2 N8 78.58(17) . . ?
O33 Dy2 N8 138.93(16) . . ?
O34 Dy2 N8 149.42(17) . . ?
O11 Dy2 N8 63.44(17) . . ?
O10 Dy2 N8 63.40(16) . . ?
O20 Dy2 N8 75.83(17) . . ?
O1 Dy2 O1W 69.61(15) . . ?
O33 Dy2 O1W 67.52(15) . . ?
O34 Dy2 O1W 66.91(15) . . ?
O11 Dy2 O1W 73.74(15) . . ?
O10 Dy2 O1W 142.88(15) . . ?
O20 Dy2 O1W 133.38(16) . . ?
N8 Dy2 O1W 125.00(15) . . ?
O8 Dy3 O34 133.68(16) . . ?
O8 Dy3 O33 81.35(16) . . ?
O34 Dy3 O33 69.94(15) . . ?
O8 Dy3 O14 89.17(17) . . ?
O34 Dy3 O14 88.92(16) . . ?
O33 Dy3 O14 138.09(16) . . ?
O8 Dy3 O15 78.68(16) . . ?
O34 Dy3 O15 135.66(15) . . ?
O33 Dy3 O15 91.71(15) . . ?
O14 Dy3 O15 126.41(15) . . ?
O8 Dy3 O21 152.18(16) . . ?
O34 Dy3 O21 73.01(15) . . ?
O33 Dy3 O21 121.62(16) . . ?
O14 Dy3 O21 82.89(16) . . ?
O15 Dy3 O21 84.71(15) . . ?
O8 Dy3 N11 78.18(17) . . ?
O34 Dy3 N11 139.13(17) . . ?
O33 Dy3 N11 150.35(18) . . ?
O14 Dy3 N11 62.99(17) . . ?
O15 Dy3 N11 63.45(16) . . ?
O21 Dy3 N11 74.46(17) . . ?
O8 Dy3 O1W 69.34(15) . . ?
O34 Dy3 O1W 66.08(14) . . ?
O33 Dy3 O1W 66.22(14) . . ?
O14 Dy3 O1W 72.20(15) . . ?
O15 Dy3 O1W 143.10(15) . . ?
O21 Dy3 O1W 131.79(15) . . ?
N11 Dy3 O1W 124.17(15) . . ?
O8 Dy3 O36 126.29(15) . . ?
O34 Dy3 O36 71.76(15) . . ?
O33 Dy3 O36 63.72(14) . . ?
O14 Dy3 O36 143.92(15) . . ?
O15 Dy3 O36 63.95(15) . . ?
O21 Dy3 O36 62.67(14) . . ?
N11 Dy3 O36 113.26(16) . . ?
O1W Dy3 O36 122.56(14) . . ?
O42 Dy4 O36 154.11(17) . . ?
O42 Dy4 O41 73.99(17) . . ?
O36 Dy4 O41 113.29(17) . . ?
O42 Dy4 O35 117.70(17) . . ?
O36 Dy4 O35 67.38(17) . . ?
O41 Dy4 O35 153.68(17) . . ?
O42 Dy4 O33 132.41(16) . . ?
O36 Dy4 O33 71.93(17) . . ?
O41 Dy4 O33 72.30(16) . . ?
O35 Dy4 O33 83.71(16) . . ?
O42 Dy4 O37 75.27(16) . . ?
O36 Dy4 O37 83.91(17) . . ?
O41 Dy4 O37 135.98(16) . . ?
O35 Dy4 O37 69.93(16) . . ?
O33 Dy4 O37 149.66(15) . . ?
O42 Dy4 O20 78.31(16) . . ?
O36 Dy4 O20 124.42(16) . . ?
O41 Dy4 O20 92.32(16) . . ?
O35 Dy4 O20 69.07(16) . . ?
O33 Dy4 O20 70.58(16) . . ?
O37 Dy4 O20 111.35(15) . . ?
O42 Dy4 O16 87.89(16) . . ?
O36 Dy4 O16 70.47(16) . . ?
O41 Dy4 O16 77.77(16) . . ?
O35 Dy4 O16 123.87(16) . . ?
O33 Dy4 O16 116.08(16) . . ?
O37 Dy4 O16 70.34(15) . . ?
O20 Dy4 O16 164.87(15) . . ?
O39 Dy5 O40 74.02(16) . . ?
O39 Dy5 O36 149.32(18) . . ?
O40 Dy5 O36 117.74(17) . . ?
O39 Dy5 O38 137.01(16) . . ?
O40 Dy5 O38 74.63(16) . . ?
O36 Dy5 O38 72.70(17) . . ?
O39 Dy5 O35 118.37(17) . . ?
O40 Dy5 O35 149.19(17) . . ?
O36 Dy5 O35 67.25(17) . . ?
O38 Dy5 O35 78.77(16) . . ?
O39 Dy5 O34 72.92(16) . . ?
O40 Dy5 O34 135.47(16) . . ?
O36 Dy5 O34 80.72(17) . . ?
O38 Dy5 O34 147.81(15) . . ?
O35 Dy5 O34 74.34(16) . . ?
O39 Dy5 O9 78.11(16) . . ?
O40 Dy5 O9 88.67(16) . . ?
O36 Dy5 O9 127.61(16) . . ?
O38 Dy5 O9 72.49(15) . . ?
O35 Dy5 O9 68.50(16) . . ?
O34 Dy5 O9 112.44(15) . . ?
O39 Dy5 O21 87.20(16) . . ?
O40 Dy5 O21 78.09(16) . . ?
O36 Dy5 O21 69.39(16) . . ?
O38 Dy5 O21 114.02(16) . . ?
O35 Dy5 O21 127.84(16) . . ?
O34 Dy5 O21 71.34(15) . . ?
O9 Dy5 O21 162.51(14) . . ?
O25 Dy6 O37 78.73(16) . . ?
O25 Dy6 O18 91.98(16) . . ?
O37 Dy6 O18 136.46(15) . . ?
O25 Dy6 O38 133.37(16) . . ?
O37 Dy6 O38 70.63(15) . . ?
O18 Dy6 O38 87.13(16) . . ?
O25 Dy6 O9 152.95(17) . . ?
O37 Dy6 O9 124.07(15) . . ?
O18 Dy6 O9 80.54(15) . . ?
O38 Dy6 O9 72.57(15) . . ?
O25 Dy6 O19 77.74(16) . . ?
O37 Dy6 O19 93.79(15) . . ?
O18 Dy6 O19 125.98(16) . . ?
O38 Dy6 O19 137.07(16) . . ?
O9 Dy6 O19 85.71(15) . . ?
O25 Dy6 N14 78.61(18) . . ?
O37 Dy6 N14 150.57(17) . . ?
O18 Dy6 N14 62.84(17) . . ?
O38 Dy6 N14 138.67(17) . . ?
O9 Dy6 N14 74.84(16) . . ?
O19 Dy6 N14 63.13(17) . . ?
O25 Dy6 O35 124.45(15) . . ?
O37 Dy6 O35 65.35(15) . . ?
O18 Dy6 O35 143.08(14) . . ?
O38 Dy6 O35 72.52(15) . . ?
O9 Dy6 O35 64.27(14) . . ?
O19 Dy6 O35 64.68(15) . . ?
N14 Dy6 O35 114.36(16) . . ?
O25 Dy6 O2W 69.76(16) . . ?
O37 Dy6 O2W 65.93(14) . . ?
O18 Dy6 O2W 70.92(15) . . ?
O38 Dy6 O2W 65.99(14) . . ?
O9 Dy6 O2W 130.02(15) . . ?
O19 Dy6 O2W 144.20(14) . . ?
N14 Dy6 O2W 122.02(16) . . ?
O35 Dy6 O2W 123.62(14) . . ?
O29 Dy7 O37 134.96(17) . . ?
O29 Dy7 O38 81.19(16) . . ?
O37 Dy7 O38 70.96(15) . . ?
O29 Dy7 O23 90.55(16) . . ?
O37 Dy7 O23 89.86(15) . . ?
O38 Dy7 O23 141.22(16) . . ?
O29 Dy7 O16 153.03(17) . . ?
O37 Dy7 O16 71.79(15) . . ?
O38 Dy7 O16 117.67(16) . . ?
O23 Dy7 O16 85.46(16) . . ?
O29 Dy7 O22 78.45(16) . . ?
O37 Dy7 O22 133.84(15) . . ?
O38 Dy7 O22 89.27(16) . . ?
O23 Dy7 O22 126.26(16) . . ?
O16 Dy7 O22 82.51(15) . . ?
O29 Dy7 N17 79.36(18) . . ?
O37 Dy7 N17 138.25(16) . . ?
O38 Dy7 N17 149.30(16) . . ?
O23 Dy7 N17 62.58(17) . . ?
O16 Dy7 N17 75.13(17) . . ?
O22 Dy7 N17 63.70(16) . . ?
O29 Dy7 O2W 69.82(16) . . ?
O37 Dy7 O2W 67.10(15) . . ?
O38 Dy7 O2W 67.59(15) . . ?
O23 Dy7 O2W 73.97(15) . . ?
O16 Dy7 O2W 133.56(15) . . ?
O22 Dy7 O2W 142.83(15) . . ?
N17 Dy7 O2W 125.75(16) . . ?
O17 Dy8 O24 107.62(17) . . ?
O17 Dy8 O27 86.83(17) . . ?
O24 Dy8 O27 154.86(18) . . ?
O17 Dy8 O31 157.37(19) . . ?
O24 Dy8 O31 85.53(17) . . ?
O27 Dy8 O31 88.21(17) . . ?
O17 Dy8 O26 86.31(18) . . ?
O24 Dy8 O26 75.00(17) . . ?
O27 Dy8 O26 127.57(18) . . ?
O31 Dy8 O26 79.30(18) . . ?
O17 Dy8 O30 74.25(18) . . ?
O24 Dy8 O30 83.86(17) . . ?
O27 Dy8 O30 80.41(18) . . ?
O31 Dy8 O30 126.53(17) . . ?
O26 Dy8 O30 145.42(17) . . ?
O17 Dy8 N20 79.73(19) . . ?
O24 Dy8 N20 136.90(19) . . ?
O27 Dy8 N20 64.68(19) . . ?
O31 Dy8 N20 78.19(18) . . ?
O26 Dy8 N20 62.94(18) . . ?
O30 Dy8 N20 137.26(18) . . ?
O17 Dy8 N23 135.8(2) . . ?
O24 Dy8 N23 80.60(18) . . ?
O27 Dy8 N23 74.85(18) . . ?
O31 Dy8 N23 63.28(19) . . ?
O26 Dy8 N23 136.56(18) . . ?
O30 Dy8 N23 63.31(19) . . ?
N20 Dy8 N23 124.2(2) . . ?
C8 N1 C6 132.2(5) . . ?
C8 N1 H1 113.9 . . ?
C6 N1 H1 113.9 . . ?
C15 N2 C11 121.6(4) . . ?
C15 N2 Dy1 119.4(3) . . ?
C11 N2 Dy1 119.0(3) . . ?
C18 N3 C20 127.5(5) . . ?
C18 N3 H3 105.2 . . ?
C20 N3 H3 106.1 . . ?
C33 N4 C31 127.2(5) . . ?
C33 N4 H4A 116.4 . . ?
C31 N4 H4A 116.4 . . ?
C36 N5 C40 120.6(4) . . ?
C36 N5 Dy1 120.6(3) . . ?
C40 N5 Dy1 118.7(3) . . ?
C43 N6 C45 130.8(5) . . ?
C43 N6 H6 114.6 . . ?
C45 N6 H6 114.6 . . ?
C58 N7 C56 131.6(4) . . ?
C58 N7 H7 114.2 . . ?
C56 N7 H7 114.2 . . ?
C61 N8 C65 121.3(5) . . ?
C61 N8 Dy2 120.0(3) . . ?
C65 N8 Dy2 118.6(3) . . ?
C68 N9 C70 132.2(5) . . ?
C68 N9 H9A 113.9 . . ?
C70 N9 H9A 113.9 . . ?
C83 N10 C81 131.2(4) . . ?
C83 N10 H10 114.4 . . ?
C81 N10 H10 114.4 . . ?
C90 N11 C86 120.6(4) . . ?
C90 N11 Dy3 118.9(3) . . ?
C86 N11 Dy3 120.6(3) . . ?
C93 N12 C95 132.1(5) . . ?
C93 N12 H12A 114.0 . . ?
C95 N12 H12A 114.0 . . ?
C108 N13 C106 132.6(5) . . ?
C108 N13 H13D 113.7 . . ?
C106 N13 H13D 113.7 . . ?
C115 N14 C111 119.0(5) . . ?
C115 N14 Dy6 120.9(3) . . ?
C111 N14 Dy6 120.1(3) . . ?
C118 N15 C120 132.8(4) . . ?
C118 N15 H15 113.6 . . ?
C120 N15 H15 113.6 . . ?
C133 N16 C131 128.9(4) . . ?
C133 N16 H16 115.5 . . ?
C131 N16 H16 115.5 . . ?
C140 N17 C136 119.1(4) . . ?
C140 N17 Dy7 120.9(3) . . ?
C136 N17 Dy7 119.7(3) . . ?
C143 N18 C145 132.3(4) . . ?
C143 N18 H18 113.9 . . ?
C145 N18 H18 113.9 . . ?
C158 N19 C156 134.0(5) . . ?
C158 N19 H19 113.0 . . ?
C156 N19 H19 113.0 . . ?
C161 N20 C165 121.1(5) . . ?
C161 N20 Dy8 120.5(3) . . ?
C165 N20 Dy8 118.1(4) . . ?
C168 N21 C170 123.6(5) . . ?
C168 N21 H21D 118.2 . . ?
C170 N21 H21D 118.2 . . ?
C183 N22 C181 130.7(5) . . ?
C183 N22 H22A 114.7 . . ?
C181 N22 H22A 114.7 . . ?
C190 N23 C186 118.7(5) . . ?
C190 N23 Dy8 121.0(4) . . ?
C186 N23 Dy8 120.3(3) . . ?
C193 N24 C195 121.6(5) . . ?
C193 N24 H24X 105.9 . . ?
C195 N24 H24X 124.4 . . ?
C1 O1 Dy2 138.2(3) . . ?
C10 O2 Dy1 127.7(3) . . ?
C16 O3 Dy1 125.4(3) . . ?
C25 O4 H4X 108.9 . . ?
C26 O5 H5X 109.6 . . ?
C35 O6 Dy1 127.5(4) . . ?
C41 O7 Dy1 127.0(3) . . ?
C50 O8 Dy3 136.9(3) . . ?
C51 O9 Dy6 133.8(3) . . ?
C51 O9 Dy5 124.7(3) . . ?
Dy6 O9 Dy5 95.14(15) . . ?
C60 O10 Dy2 126.2(3) . . ?
C66 O11 Dy2 126.9(3) . . ?
C75 O12 Dy1 138.1(3) . . ?
C76 O13 Dy1 131.3(3) . . ?
C85 O14 Dy3 126.5(3) . . ?
C91 O15 Dy3 126.7(3) . . ?
C100 O16 Dy7 130.6(3) . . ?
C100 O16 Dy4 123.6(3) . . ?
Dy7 O16 Dy4 97.94(16) . . ?
C101 O17 Dy8 142.1(3) . . ?
C110 O18 Dy6 127.5(3) . . ?
C116 O19 Dy6 123.7(3) . . ?
C125 O20 Dy2 127.6(3) . . ?
C125 O20 Dy4 125.4(3) . . ?
Dy2 O20 Dy4 97.66(16) . . ?
C126 O21 Dy3 133.7(3) . . ?
C126 O21 Dy5 124.6(3) . . ?
Dy3 O21 Dy5 95.76(16) . . ?
C135 O22 Dy7 126.2(3) . . ?
C141 O23 Dy7 127.4(3) . . ?
C150 O24 Dy8 133.2(3) . . ?
C151 O25 Dy6 135.9(3) . . ?
C160 O26 Dy8 126.9(4) . . ?
C166 O27 Dy8 124.4(4) . . ?
C175 O28 H28X 108.0 . . ?
C176 O29 Dy7 137.0(3) . . ?
C185 O30 Dy8 127.9(4) . . ?
C191 O31 Dy8 126.5(4) . . ?
C200 O32 H32X 109.7 . . ?
Dy2 O33 Dy4 102.18(17) . . ?
Dy2 O33 Dy3 103.75(16) . . ?
Dy4 O33 Dy3 119.15(19) . . ?
Dy2 O33 H33X 110.3 . . ?
Dy4 O33 H33X 110.4 . . ?
Dy3 O33 H33X 110.4 . . ?
Dy2 O34 Dy3 103.49(17) . . ?
Dy2 O34 Dy5 121.55(19) . . ?
Dy3 O34 Dy5 99.55(16) . . ?
Dy2 O34 H34X 110.3 . . ?
Dy3 O34 H34X 110.4 . . ?
Dy5 O34 H34X 110.4 . . ?
Dy4 O35 Dy5 111.6(2) . . ?
Dy4 O35 Dy6 107.13(17) . . ?
Dy5 O35 Dy6 90.68(15) . . ?
Dy4 O35 H35X 123.8 . . ?
Dy5 O35 H35X 116.7 . . ?
Dy6 O35 H35X 99.4 . . ?
Dy4 O36 Dy5 113.7(2) . . ?
Dy4 O36 Dy3 104.47(17) . . ?
Dy5 O36 Dy3 88.67(16) . . ?
Dy4 O36 H36X 123.1 . . ?
Dy5 O36 H36X 116.6 . . ?
Dy3 O36 H36X 101.6 . . ?
Dy6 O37 Dy7 104.01(17) . . ?
Dy6 O37 Dy4 117.20(18) . . ?
Dy7 O37 Dy4 100.72(17) . . ?
Dy6 O37 H37X 105.8 . . ?
Dy7 O37 H37X 113.6 . . ?
Dy4 O37 H37X 115.2 . . ?
Dy5 O38 Dy7 123.8(2) . . ?
Dy5 O38 Dy6 98.26(16) . . ?
Dy7 O38 Dy6 102.77(16) . . ?
Dy5 O38 H38X 110.2 . . ?
Dy7 O38 H38X 110.1 . . ?
Dy6 O38 H38X 110.1 . . ?
C202 O39 Dy5 135.8(5) . . ?
C204 O40 Dy5 135.4(5) . . ?
C207 O41 Dy4 135.1(5) . . ?
C209 O42 Dy4 136.3(5) . . ?
Dy2 O1W Dy3 90.07(13) . . ?
Dy2 O1W H1W1 113.8 . . ?
Dy3 O1W H1W1 113.9 . . ?
Dy2 O1W H1W2 113.3 . . ?
Dy3 O1W H1W2 113.4 . . ?
H1W1 O1W H1W2 110.9 . . ?
Dy7 O2W Dy6 89.59(13) . . ?
Dy7 O2W H2W1 113.7 . . ?
Dy6 O2W H2W1 113.9 . . ?
Dy7 O2W H2W2 113.6 . . ?
Dy6 O2W H2W2 113.8 . . ?
H2W1 O2W H2W2 110.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -178.4(6) . . . . ?
C6 C1 C2 C3 1.3(11) . . . . ?
C1 C2 C3 C4 -1.8(12) . . . . ?
C2 C3 C4 C5 -0.3(13) . . . . ?
C3 C4 C5 C6 2.7(12) . . . . ?
C4 C5 C6 N1 -175.6(7) . . . . ?
C4 C5 C6 C1 -3.2(12) . . . . ?
O1 C1 C6 C5 -179.1(6) . . . . ?
C2 C1 C6 C5 1.2(11) . . . . ?
O1 C1 C6 N1 -6.0(9) . . . . ?
C2 C1 C6 N1 174.3(6) . . . . ?
N1 C8 C9 C10 -4.1(11) . . . . ?
C7 C8 C9 C10 175.1(7) . . . . ?
C8 C9 C10 O2 2.3(11) . . . . ?
C8 C9 C10 C11 -174.3(6) . . . . ?
O2 C10 C11 N2 -10.4(8) . . . . ?
C9 C10 C11 N2 166.7(6) . . . . ?
O2 C10 C11 C12 169.6(6) . . . . ?
C9 C10 C11 C12 -13.3(11) . . . . ?
N2 C11 C12 C13 1.7(10) . . . . ?
C10 C11 C12 C13 -178.3(7) . . . . ?
C11 C12 C13 C14 -0.6(12) . . . . ?
C12 C13 C14 C15 -2.2(12) . . . . ?
C13 C14 C15 N2 4.4(11) . . . . ?
C13 C14 C15 C16 -179.2(7) . . . . ?
N2 C15 C16 O3 -9.1(9) . . . . ?
C14 C15 C16 O3 174.2(6) . . . . ?
N2 C15 C16 C17 172.3(6) . . . . ?
C14 C15 C16 C17 -4.4(12) . . . . ?
O3 C16 C17 C18 10.2(12) . . . . ?
C15 C16 C17 C18 -171.3(7) . . . . ?
C16 C17 C18 N3 -3.7(12) . . . . ?
C16 C17 C18 C19 176.9(7) . . . . ?
C25 C20 C21 C22 -4.1(12) . . . . ?
N3 C20 C21 C22 -179.1(7) . . . . ?
C20 C21 C22 C23 3.1(13) . . . . ?
C21 C22 C23 C24 -0.7(13) . . . . ?
C22 C23 C24 C25 -0.8(13) . . . . ?
C23 C24 C25 O4 179.5(7) . . . . ?
C23 C24 C25 C20 -0.2(12) . . . . ?
C21 C20 C25 O4 -177.1(6) . . . . ?
N3 C20 C25 O4 -1.9(10) . . . . ?
C21 C20 C25 C24 2.7(12) . . . . ?
N3 C20 C25 C24 177.9(6) . . . . ?
C31 C26 C27 C28 -0.1(12) . . . . ?
O5 C26 C27 C28 -177.9(7) . . . . ?
C26 C27 C28 C29 1.2(13) . . . . ?
C27 C28 C29 C30 -2.3(14) . . . . ?
C28 C29 C30 C31 2.2(13) . . . . ?
C29 C30 C31 C26 -1.1(12) . . . . ?
C29 C30 C31 N4 170.6(7) . . . . ?
C27 C26 C31 C30 0.1(12) . . . . ?
O5 C26 C31 C30 178.1(6) . . . . ?
C27 C26 C31 N4 -171.3(6) . . . . ?
O5 C26 C31 N4 6.6(10) . . . . ?
N4 C33 C34 C35 -1.0(12) . . . . ?
C32 C33 C34 C35 -177.8(8) . . . . ?
C33 C34 C35 O6 -4.4(12) . . . . ?
C33 C34 C35 C36 -177.7(7) . . . . ?
O6 C35 C36 N5 1.3(8) . . . . ?
C34 C35 C36 N5 175.0(6) . . . . ?
O6 C35 C36 C37 174.5(6) . . . . ?
C34 C35 C36 C37 -11.9(12) . . . . ?
N5 C36 C37 C38 -3.6(10) . . . . ?
C35 C36 C37 C38 -176.1(7) . . . . ?
C36 C37 C38 C39 2.4(11) . . . . ?
C37 C38 C39 C40 -0.7(11) . . . . ?
C38 C39 C40 N5 0.1(11) . . . . ?
C38 C39 C40 C41 178.0(7) . . . . ?
N5 C40 C41 O7 -11.3(8) . . . . ?
C39 C40 C41 O7 170.7(7) . . . . ?
N5 C40 C41 C42 168.9(6) . . . . ?
C39 C40 C41 C42 -9.1(12) . . . . ?
O7 C41 C42 C43 7.3(11) . . . . ?
C40 C41 C42 C43 -172.9(7) . . . . ?
C41 C42 C43 N6 -10.8(11) . . . . ?
C41 C42 C43 C44 168.2(7) . . . . ?
C50 C45 C46 C47 -6.4(12) . . . . ?
N6 C45 C46 C47 -174.6(7) . . . . ?
C45 C46 C47 C48 5.9(13) . . . . ?
C46 C47 C48 C49 -2.1(13) . . . . ?
C47 C48 C49 C50 -1.0(12) . . . . ?
C46 C45 C50 O8 -177.8(6) . . . . ?
N6 C45 C50 O8 -7.9(9) . . . . ?
C46 C45 C50 C49 3.1(11) . . . . ?
N6 C45 C50 C49 173.0(6) . . . . ?
C48 C49 C50 O8 -178.5(7) . . . . ?
C48 C49 C50 C45 0.5(11) . . . . ?
O9 C51 C52 C53 178.7(6) . . . . ?
C56 C51 C52 C53 -0.5(11) . . . . ?
C51 C52 C53 C54 -2.8(11) . . . . ?
C52 C53 C54 C55 2.8(12) . . . . ?
C53 C54 C55 C56 0.4(12) . . . . ?
O9 C51 C56 C55 -175.4(6) . . . . ?
C52 C51 C56 C55 3.8(11) . . . . ?
O9 C51 C56 N7 0.8(9) . . . . ?
C52 C51 C56 N7 -180.0(6) . . . . ?
C54 C55 C56 C51 -3.8(11) . . . . ?
C54 C55 C56 N7 -179.7(6) . . . . ?
N7 C58 C59 C60 -1.2(11) . . . . ?
C57 C58 C59 C60 179.5(7) . . . . ?
C58 C59 C60 O10 0.2(12) . . . . ?
C58 C59 C60 C61 -178.1(7) . . . . ?
O10 C60 C61 N8 -12.9(8) . . . . ?
C59 C60 C61 N8 165.7(6) . . . . ?
O10 C60 C61 C62 171.3(6) . . . . ?
C59 C60 C61 C62 -10.1(11) . . . . ?
N8 C61 C62 C63 4.6(11) . . . . ?
C60 C61 C62 C63 -180.0(7) . . . . ?
C61 C62 C63 C64 -2.5(11) . . . . ?
C62 C63 C64 C65 -0.5(12) . . . . ?
C63 C64 C65 N8 1.7(11) . . . . ?
C63 C64 C65 C66 -177.1(7) . . . . ?
N8 C65 C66 O11 -3.5(8) . . . . ?
C64 C65 C66 O11 175.4(6) . . . . ?
N8 C65 C66 C67 175.0(5) . . . . ?
C64 C65 C66 C67 -6.1(11) . . . . ?
O11 C66 C67 C68 2.8(10) . . . . ?
C65 C66 C67 C68 -175.6(7) . . . . ?
C66 C67 C68 N9 -7.8(10) . . . . ?
C66 C67 C68 C69 175.3(7) . . . . ?
N9 C70 C71 C72 179.6(7) . . . . ?
C75 C70 C71 C72 -0.9(13) . . . . ?
C70 C71 C72 C73 1.3(13) . . . . ?
C71 C72 C73 C74 -0.5(13) . . . . ?
C72 C73 C74 C75 -0.6(13) . . . . ?
C73 C74 C75 O12 178.1(6) . . . . ?
C73 C74 C75 C70 0.9(11) . . . . ?
N9 C70 C75 O12 2.0(9) . . . . ?
C71 C70 C75 O12 -177.5(6) . . . . ?
N9 C70 C75 C74 179.4(6) . . . . ?
C71 C70 C75 C74 -0.2(11) . . . . ?
O13 C76 C77 C78 -176.8(7) . . . . ?
C81 C76 C77 C78 -1.7(11) . . . . ?
C76 C77 C78 C79 0.6(13) . . . . ?
C77 C78 C79 C80 1.1(14) . . . . ?
C78 C79 C80 C81 -1.4(13) . . . . ?
C79 C80 C81 N10 -175.7(7) . . . . ?
C79 C80 C81 C76 0.2(12) . . . . ?
O13 C76 C81 C80 176.7(7) . . . . ?
C77 C76 C81 C80 1.3(11) . . . . ?
O13 C76 C81 N10 -6.9(9) . . . . ?
C77 C76 C81 N10 177.7(6) . . . . ?
N10 C83 C84 C85 -1.1(11) . . . . ?
C82 C83 C84 C85 -179.9(7) . . . . ?
C83 C84 C85 O14 -4.1(12) . . . . ?
C83 C84 C85 C86 173.1(7) . . . . ?
O14 C85 C86 N11 -4.0(9) . . . . ?
C84 C85 C86 N11 178.6(6) . . . . ?
O14 C85 C86 C87 174.9(7) . . . . ?
C84 C85 C86 C87 -2.5(12) . . . . ?
N11 C86 C87 C88 3.8(12) . . . . ?
C85 C86 C87 C88 -175.1(8) . . . . ?
C86 C87 C88 C89 -5.4(13) . . . . ?
C87 C88 C89 C90 4.8(13) . . . . ?
C88 C89 C90 N11 -2.7(11) . . . . ?
C88 C89 C90 C91 174.0(7) . . . . ?
N11 C90 C91 O15 -14.1(8) . . . . ?
C89 C90 C91 O15 169.1(6) . . . . ?
N11 C90 C91 C92 168.0(6) . . . . ?
C89 C90 C91 C92 -8.9(11) . . . . ?
O15 C91 C92 C93 1.9(12) . . . . ?
C90 C91 C92 C93 179.6(7) . . . . ?
C91 C92 C93 N12 -0.7(11) . . . . ?
C91 C92 C93 C94 178.9(7) . . . . ?
N12 C95 C96 C97 177.5(6) . . . . ?
C100 C95 C96 C97 -3.8(12) . . . . ?
C95 C96 C97 C98 0.8(12) . . . . ?
C96 C97 C98 C99 1.7(12) . . . . ?
C97 C98 C99 C100 -1.4(12) . . . . ?
C98 C99 C100 O16 177.7(6) . . . . ?
C98 C99 C100 C95 -1.3(11) . . . . ?
C96 C95 C100 O16 -175.0(6) . . . . ?
N12 C95 C100 O16 3.8(9) . . . . ?
C96 C95 C100 C99 4.0(11) . . . . ?
N12 C95 C100 C99 -177.2(6) . . . . ?
O17 C101 C102 C103 178.4(7) . . . . ?
C106 C101 C102 C103 3.0(12) . . . . ?
C101 C102 C103 C104 -2.7(14) . . . . ?
C102 C103 C104 C105 2.7(15) . . . . ?
C103 C104 C105 C106 -3.0(15) . . . . ?
C104 C105 C106 N13 -179.2(8) . . . . ?
C104 C105 C106 C101 3.5(14) . . . . ?
O17 C101 C106 N13 3.5(10) . . . . ?
C102 C101 C106 N13 179.1(6) . . . . ?
O17 C101 C106 C105 -179.1(7) . . . . ?
C102 C101 C106 C105 -3.5(12) . . . . ?
N13 C108 C109 C110 -4.1(11) . . . . ?
C107 C108 C109 C110 174.5(7) . . . . ?
C108 C109 C110 O18 1.4(12) . . . . ?
C108 C109 C110 C111 -178.2(7) . . . . ?
O18 C110 C111 N14 -4.2(8) . . . . ?
C109 C110 C111 N14 175.4(6) . . . . ?
O18 C110 C111 C112 175.3(6) . . . . ?
C109 C110 C111 C112 -5.2(11) . . . . ?
N14 C111 C112 C113 4.3(11) . . . . ?
C110 C111 C112 C113 -175.2(7) . . . . ?
C111 C112 C113 C114 -4.2(12) . . . . ?
C112 C113 C114 C115 2.4(12) . . . . ?
C113 C114 C115 N14 -0.5(11) . . . . ?
C113 C114 C115 C116 -179.3(7) . . . . ?
N14 C115 C116 O19 -10.1(8) . . . . ?
C114 C115 C116 O19 168.8(6) . . . . ?
N14 C115 C116 C117 166.8(6) . . . . ?
C114 C115 C116 C117 -14.3(11) . . . . ?
O19 C116 C117 C118 0.6(11) . . . . ?
C115 C116 C117 C118 -176.2(7) . . . . ?
C116 C117 C118 N15 -2.3(11) . . . . ?
C116 C117 C118 C119 179.2(7) . . . . ?
C125 C120 C121 C122 -4.4(11) . . . . ?
N15 C120 C121 C122 179.6(6) . . . . ?
C120 C121 C122 C123 2.7(11) . . . . ?
C121 C122 C123 C124 0.8(11) . . . . ?
C122 C123 C124 C125 -2.6(11) . . . . ?
C121 C120 C125 O20 -172.8(6) . . . . ?
N15 C120 C125 O20 3.6(9) . . . . ?
C121 C120 C125 C124 2.5(11) . . . . ?
N15 C120 C125 C124 178.9(6) . . . . ?
C123 C124 C125 O20 176.3(6) . . . . ?
C123 C124 C125 C120 1.0(11) . . . . ?
O21 C126 C127 C128 174.6(7) . . . . ?
C131 C126 C127 C128 -2.1(11) . . . . ?
C126 C127 C128 C129 1.8(13) . . . . ?
C127 C128 C129 C130 -1.9(13) . . . . ?
C128 C129 C130 C131 2.5(13) . . . . ?
C129 C130 C131 N16 177.0(7) . . . . ?
C129 C130 C131 C126 -2.9(12) . . . . ?
O21 C126 C131 C130 -174.3(6) . . . . ?
C127 C126 C131 C130 2.6(11) . . . . ?
O21 C126 C131 N16 5.8(9) . . . . ?
C127 C126 C131 N16 -177.3(6) . . . . ?
N16 C133 C134 C135 0.3(12) . . . . ?
C132 C133 C134 C135 177.4(7) . . . . ?
C133 C134 C135 O22 -0.1(12) . . . . ?
C133 C134 C135 C136 -177.3(7) . . . . ?
O22 C135 C136 N17 -11.6(8) . . . . ?
C134 C135 C136 N17 165.8(6) . . . . ?
O22 C135 C136 C137 169.4(6) . . . . ?
C134 C135 C136 C137 -13.1(11) . . . . ?
N17 C136 C137 C138 3.2(11) . . . . ?
C135 C136 C137 C138 -178.0(7) . . . . ?
C136 C137 C138 C139 -3.5(12) . . . . ?
C137 C138 C139 C140 2.0(12) . . . . ?
C138 C139 C140 N17 -0.1(11) . . . . ?
C138 C139 C140 C141 -179.3(7) . . . . ?
N17 C140 C141 O23 1.7(8) . . . . ?
C139 C140 C141 O23 -179.0(6) . . . . ?
N17 C140 C141 C142 -179.3(6) . . . . ?
C139 C140 C141 C142 0.0(11) . . . . ?
O23 C141 C142 C143 -0.9(11) . . . . ?
C140 C141 C142 C143 -179.8(7) . . . . ?
C141 C142 C143 N18 -3.6(11) . . . . ?
C141 C142 C143 C144 178.6(7) . . . . ?
N18 C145 C146 C147 -173.8(6) . . . . ?
C150 C145 C146 C147 2.5(11) . . . . ?
C145 C146 C147 C148 -3.4(12) . . . . ?
C146 C147 C148 C149 0.9(12) . . . . ?
C147 C148 C149 C150 2.6(12) . . . . ?
C148 C149 C150 O24 178.4(6) . . . . ?
C148 C149 C150 C145 -3.3(11) . . . . ?
C146 C145 C150 O24 179.1(6) . . . . ?
N18 C145 C150 O24 -4.2(9) . . . . ?
C146 C145 C150 C149 0.7(11) . . . . ?
N18 C145 C150 C149 177.4(6) . . . . ?
O25 C151 C152 C153 180.0(6) . . . . ?
C156 C151 C152 C153 4.8(11) . . . . ?
C151 C152 C153 C154 -5.5(11) . . . . ?
C152 C153 C154 C155 4.0(12) . . . . ?
C153 C154 C155 C156 -2.0(13) . . . . ?
C154 C155 C156 N19 -174.0(6) . . . . ?
C154 C155 C156 C151 1.3(12) . . . . ?
O25 C151 C156 C155 -178.3(6) . . . . ?
C152 C151 C156 C155 -2.7(11) . . . . ?
O25 C151 C156 N19 -2.4(9) . . . . ?
C152 C151 C156 N19 173.1(6) . . . . ?
N19 C158 C159 C160 -7.7(12) . . . . ?
C157 C158 C159 C160 174.8(7) . . . . ?
C158 C159 C160 O26 4.7(12) . . . . ?
C158 C159 C160 C161 -174.4(7) . . . . ?
O26 C160 C161 N20 -15.0(9) . . . . ?
C159 C160 C161 N20 164.2(7) . . . . ?
O26 C160 C161 C162 164.0(7) . . . . ?
C159 C160 C161 C162 -16.9(13) . . . . ?
N20 C161 C162 C163 -0.9(12) . . . . ?
C160 C161 C162 C163 -179.8(8) . . . . ?
C161 C162 C163 C164 2.3(14) . . . . ?
C162 C163 C164 C165 -3.1(14) . . . . ?
C163 C164 C165 N20 2.5(12) . . . . ?
C163 C164 C165 C166 179.5(8) . . . . ?
N20 C165 C166 O27 -9.2(9) . . . . ?
C164 C165 C166 O27 173.6(7) . . . . ?
N20 C165 C166 C167 169.7(6) . . . . ?
C164 C165 C166 C167 -7.4(13) . . . . ?
O27 C166 C167 C168 11.3(12) . . . . ?
C165 C166 C167 C168 -167.6(7) . . . . ?
C166 C167 C168 N21 -8.6(12) . . . . ?
C166 C167 C168 C169 174.5(8) . . . . ?
N21 C170 C171 C172 -174.9(7) . . . . ?
C175 C170 C171 C172 -0.9(13) . . . . ?
C170 C171 C172 C173 2.2(13) . . . . ?
C171 C172 C173 C174 -3.1(14) . . . . ?
C172 C173 C174 C175 2.5(16) . . . . ?
C173 C174 C175 O28 175.1(8) . . . . ?
C173 C174 C175 C170 -1.0(15) . . . . ?
N21 C170 C175 O28 -1.7(13) . . . . ?
C171 C170 C175 O28 -175.8(7) . . . . ?
N21 C170 C175 C174 174.2(8) . . . . ?
C171 C170 C175 C174 0.1(13) . . . . ?
O29 C176 C177 C178 180.0(7) . . . . ?
C181 C176 C177 C178 3.4(12) . . . . ?
C176 C177 C178 C179 -2.9(13) . . . . ?
C177 C178 C179 C180 -1.8(13) . . . . ?
C178 C179 C180 C181 5.8(14) . . . . ?
C179 C180 C181 N22 -173.0(7) . . . . ?
C179 C180 C181 C176 -5.1(13) . . . . ?
O29 C176 C181 C180 -176.1(7) . . . . ?
C177 C176 C181 C180 0.7(12) . . . . ?
O29 C176 C181 N22 -7.2(10) . . . . ?
C177 C176 C181 N22 169.5(6) . . . . ?
N22 C183 C184 C185 -8.9(12) . . . . ?
C182 C183 C184 C185 175.1(7) . . . . ?
C183 C184 C185 O30 11.3(12) . . . . ?
C183 C184 C185 C186 -177.0(7) . . . . ?
O30 C185 C186 C187 176.2(7) . . . . ?
C184 C185 C186 C187 3.9(13) . . . . ?
O30 C185 C186 N23 -7.7(9) . . . . ?
C184 C185 C186 N23 -180.0(6) . . . . ?
N23 C186 C187 C188 4.1(12) . . . . ?
C185 C186 C187 C188 179.9(8) . . . . ?
C186 C187 C188 C189 -5.3(13) . . . . ?
C187 C188 C189 C190 5.6(13) . . . . ?
C188 C189 C190 N23 -4.8(12) . . . . ?
C188 C189 C190 C191 176.1(8) . . . . ?
N23 C190 C191 O31 -7.9(9) . . . . ?
C189 C190 C191 O31 171.3(7) . . . . ?
N23 C190 C191 C192 169.5(6) . . . . ?
C189 C190 C191 C192 -11.3(12) . . . . ?
O31 C191 C192 C193 7.5(12) . . . . ?
C190 C191 C192 C193 -169.8(7) . . . . ?
C191 C192 C193 N24 -2.6(12) . . . . ?
C191 C192 C193 C194 176.7(7) . . . . ?
C200 C195 C196 C197 -0.9(13) . . . . ?
N24 C195 C196 C197 -177.0(7) . . . . ?
C195 C196 C197 C199 -0.9(13) . . . . ?
C200 C198 C199 C197 -4.1(15) . . . . ?
C196 C197 C199 C198 3.5(14) . . . . ?
C196 C195 C200 O32 179.6(8) . . . . ?
N24 C195 C200 O32 -3.8(12) . . . . ?
C196 C195 C200 C198 0.3(14) . . . . ?
N24 C195 C200 C198 176.8(7) . . . . ?
C199 C198 C200 O32 -177.4(8) . . . . ?
C199 C198 C200 C195 2.1(14) . . . . ?
O39 C202 C203 C204 0.3(13) . . . . ?
C201 C202 C203 C204 176.4(8) . . . . ?
C202 C203 C204 O40 -1.6(13) . . . . ?
C202 C203 C204 C205 -179.5(8) . . . . ?
O41 C207 C208 C209 1.1(12) . . . . ?
C206 C207 C208 C209 -177.8(7) . . . . ?
C207 C208 C209 O42 -7.1(12) . . . . ?
C207 C208 C209 C210 173.5(7) . . . . ?
C9 C8 N1 C6 174.1(6) . . . . ?
C7 C8 N1 C6 -5.1(9) . . . . ?
C5 C6 N1 C8 -30.4(10) . . . . ?
C1 C6 N1 C8 156.7(6) . . . . ?
C14 C15 N2 C11 -3.5(9) . . . . ?
C16 C15 N2 C11 179.8(5) . . . . ?
C14 C15 N2 Dy1 177.9(5) . . . . ?
C16 C15 N2 Dy1 1.1(7) . . . . ?
C12 C11 N2 C15 0.3(9) . . . . ?
C10 C11 N2 C15 -179.7(5) . . . . ?
C12 C11 N2 Dy1 179.0(5) . . . . ?
C10 C11 N2 Dy1 -1.0(7) . . . . ?
C17 C18 N3 C20 173.8(6) . . . . ?
C19 C18 N3 C20 -6.8(10) . . . . ?
C21 C20 N3 C18 -49.5(10) . . . . ?
C25 C20 N3 C18 135.3(7) . . . . ?
C34 C33 N4 C31 176.8(6) . . . . ?
C32 C33 N4 C31 -6.4(11) . . . . ?
C30 C31 N4 C33 117.2(8) . . . . ?
C26 C31 N4 C33 -71.0(9) . . . . ?
C37 C36 N5 C40 2.9(8) . . . . ?
C35 C36 N5 C40 176.4(5) . . . . ?
C37 C36 N5 Dy1 178.8(5) . . . . ?
C35 C36 N5 Dy1 -7.7(6) . . . . ?
C39 C40 N5 C36 -1.1(9) . . . . ?
C41 C40 N5 C36 -179.3(5) . . . . ?
C39 C40 N5 Dy1 -177.1(5) . . . . ?
C41 C40 N5 Dy1 4.8(7) . . . . ?
C42 C43 N6 C45 173.1(6) . . . . ?
C44 C43 N6 C45 -5.9(10) . . . . ?
C46 C45 N6 C43 -31.7(11) . . . . ?
C50 C45 N6 C43 159.5(6) . . . . ?
C59 C58 N7 C56 -178.7(6) . . . . ?
C57 C58 N7 C56 0.5(9) . . . . ?
C51 C56 N7 C58 151.5(6) . . . . ?
C55 C56 N7 C58 -32.4(9) . . . . ?
C62 C61 N8 C65 -3.5(9) . . . . ?
C60 C61 N8 C65 -179.2(5) . . . . ?
C62 C61 N8 Dy2 179.0(5) . . . . ?
C60 C61 N8 Dy2 3.3(7) . . . . ?
C64 C65 N8 C61 0.2(8) . . . . ?
C66 C65 N8 C61 179.2(5) . . . . ?
C64 C65 N8 Dy2 177.8(5) . . . . ?
C66 C65 N8 Dy2 -3.2(7) . . . . ?
C67 C68 N9 C70 -175.0(6) . . . . ?
C69 C68 N9 C70 1.9(9) . . . . ?
C71 C70 N9 C68 -42.1(11) . . . . ?
C75 C70 N9 C68 138.4(6) . . . . ?
C84 C83 N10 C81 -178.5(6) . . . . ?
C82 C83 N10 C81 0.3(9) . . . . ?
C80 C81 N10 C83 -34.4(11) . . . . ?
C76 C81 N10 C83 149.3(6) . . . . ?
C89 C90 N11 C86 1.1(9) . . . . ?
C91 C90 N11 C86 -175.9(5) . . . . ?
C89 C90 N11 Dy3 -178.8(5) . . . . ?
C91 C90 N11 Dy3 4.3(7) . . . . ?
C87 C86 N11 C90 -1.5(9) . . . . ?
C85 C86 N11 C90 177.4(5) . . . . ?
C87 C86 N11 Dy3 178.3(5) . . . . ?
C85 C86 N11 Dy3 -2.7(7) . . . . ?
C92 C93 N12 C95 -178.6(6) . . . . ?
C94 C93 N12 C95 1.8(9) . . . . ?
C96 C95 N12 C93 -33.9(9) . . . . ?
C100 C95 N12 C93 147.3(6) . . . . ?
C109 C108 N13 C106 -171.9(6) . . . . ?
C107 C108 N13 C106 9.6(10) . . . . ?
C105 C106 N13 C108 -49.8(11) . . . . ?
C101 C106 N13 C108 127.6(7) . . . . ?
C114 C115 N14 C111 0.5(9) . . . . ?
C116 C115 N14 C111 179.5(5) . . . . ?
C114 C115 N14 Dy6 -179.3(5) . . . . ?
C116 C115 N14 Dy6 -0.3(7) . . . . ?
C112 C111 N14 C115 -2.5(9) . . . . ?
C110 C111 N14 C115 177.0(5) . . . . ?
C112 C111 N14 Dy6 177.4(5) . . . . ?
C110 C111 N14 Dy6 -3.1(7) . . . . ?
C117 C118 N15 C120 -178.9(6) . . . . ?
C119 C118 N15 C120 -0.4(10) . . . . ?
C121 C120 N15 C118 -29.6(10) . . . . ?
C125 C120 N15 C118 154.1(6) . . . . ?
C134 C133 N16 C131 -179.6(6) . . . . ?
C132 C133 N16 C131 3.4(10) . . . . ?
C130 C131 N16 C133 -37.9(10) . . . . ?
C126 C131 N16 C133 142.0(6) . . . . ?
C139 C140 N17 C136 -0.2(9) . . . . ?
C141 C140 N17 C136 179.1(5) . . . . ?
C139 C140 N17 Dy7 173.0(5) . . . . ?
C141 C140 N17 Dy7 -7.7(6) . . . . ?
C137 C136 N17 C140 -1.4(9) . . . . ?
C135 C136 N17 C140 179.7(5) . . . . ?
C137 C136 N17 Dy7 -174.7(5) . . . . ?
C135 C136 N17 Dy7 6.4(7) . . . . ?
C142 C143 N18 C145 176.3(6) . . . . ?
C144 C143 N18 C145 -5.9(10) . . . . ?
C146 C145 N18 C143 -33.2(10) . . . . ?
C150 C145 N18 C143 150.1(6) . . . . ?
C159 C158 N19 C156 175.2(6) . . . . ?
C157 C158 N19 C156 -7.5(10) . . . . ?
C155 C156 N19 C158 -30.4(11) . . . . ?
C151 C156 N19 C158 153.9(6) . . . . ?
C162 C161 N20 C165 0.3(10) . . . . ?
C160 C161 N20 C165 179.3(6) . . . . ?
C162 C161 N20 Dy8 -172.9(6) . . . . ?
C160 C161 N20 Dy8 6.1(7) . . . . ?
C164 C165 N20 C161 -1.1(9) . . . . ?
C166 C165 N20 C161 -178.6(6) . . . . ?
C164 C165 N20 Dy8 172.3(5) . . . . ?
C166 C165 N20 Dy8 -5.2(7) . . . . ?
C167 C168 N21 C170 176.4(7) . . . . ?
C169 C168 N21 C170 -6.9(11) . . . . ?
C171 C170 N21 C168 -69.3(9) . . . . ?
C175 C170 N21 C168 116.7(8) . . . . ?
C184 C183 N22 C181 173.0(6) . . . . ?
C182 C183 N22 C181 -11.3(10) . . . . ?
C180 C181 N22 C183 -37.3(11) . . . . ?
C176 C181 N22 C183 154.1(6) . . . . ?
C189 C190 N23 C186 3.5(9) . . . . ?
C191 C190 N23 C186 -177.3(5) . . . . ?
C189 C190 N23 Dy8 -176.4(5) . . . . ?
C191 C190 N23 Dy8 2.8(7) . . . . ?
C187 C186 N23 C190 -3.1(9) . . . . ?
C185 C186 N23 C190 -179.5(6) . . . . ?
C187 C186 N23 Dy8 176.8(6) . . . . ?
C185 C186 N23 Dy8 0.3(7) . . . . ?
C192 C193 N24 C195 171.1(7) . . . . ?
C194 C193 N24 C195 -8.2(9) . . . . ?
C200 C195 N24 C193 131.7(7) . . . . ?
C196 C195 N24 C193 -51.9(10) . . . . ?
C2 C1 O1 Dy2 70.6(9) . . . . ?
C6 C1 O1 Dy2 -109.1(6) . . . . ?
C9 C10 O2 Dy1 -157.3(5) . . . . ?
C11 C10 O2 Dy1 19.6(7) . . . . ?
C17 C16 O3 Dy1 -167.3(5) . . . . ?
C15 C16 O3 Dy1 14.1(8) . . . . ?
C34 C35 O6 Dy1 -166.9(5) . . . . ?
C36 C35 O6 Dy1 6.7(8) . . . . ?
C42 C41 O7 Dy1 -166.2(5) . . . . ?
C40 C41 O7 Dy1 14.0(8) . . . . ?
C45 C50 O8 Dy3 -105.7(6) . . . . ?
C49 C50 O8 Dy3 73.4(8) . . . . ?
C56 C51 O9 Dy6 -107.6(6) . . . . ?
C52 C51 O9 Dy6 73.2(8) . . . . ?
C56 C51 O9 Dy5 107.6(6) . . . . ?
C52 C51 O9 Dy5 -71.6(7) . . . . ?
C59 C60 O10 Dy2 -160.3(5) . . . . ?
C61 C60 O10 Dy2 18.2(7) . . . . ?
C67 C66 O11 Dy2 -168.6(4) . . . . ?
C65 C66 O11 Dy2 9.8(7) . . . . ?
C74 C75 O12 Dy1 60.7(9) . . . . ?
C70 C75 O12 Dy1 -122.1(6) . . . . ?
C77 C76 O13 Dy1 58.3(9) . . . . ?
C81 C76 O13 Dy1 -116.6(6) . . . . ?
C84 C85 O14 Dy3 -172.7(5) . . . . ?
C86 C85 O14 Dy3 10.0(8) . . . . ?
C92 C91 O15 Dy3 -162.8(5) . . . . ?
C90 C91 O15 Dy3 19.3(7) . . . . ?
C99 C100 O16 Dy7 65.1(7) . . . . ?
C95 C100 O16 Dy7 -116.0(6) . . . . ?
C99 C100 O16 Dy4 -76.9(7) . . . . ?
C95 C100 O16 Dy4 102.0(6) . . . . ?
C102 C101 O17 Dy8 54.9(11) . . . . ?
C106 C101 O17 Dy8 -129.8(6) . . . . ?
C109 C110 O18 Dy6 -168.5(5) . . . . ?
C111 C110 O18 Dy6 11.0(8) . . . . ?
C117 C116 O19 Dy6 -160.0(5) . . . . ?
C115 C116 O19 Dy6 17.0(7) . . . . ?
C120 C125 O20 Dy2 -111.9(6) . . . . ?
C124 C125 O20 Dy2 72.9(7) . . . . ?
C120 C125 O20 Dy4 109.2(6) . . . . ?
C124 C125 O20 Dy4 -66.0(7) . . . . ?
C127 C126 O21 Dy3 69.3(8) . . . . ?
C131 C126 O21 Dy3 -114.0(6) . . . . ?
C127 C126 O21 Dy5 -76.5(8) . . . . ?
C131 C126 O21 Dy5 100.1(6) . . . . ?
C134 C135 O22 Dy7 -164.9(5) . . . . ?
C136 C135 O22 Dy7 12.5(7) . . . . ?
C142 C141 O23 Dy7 -173.1(5) . . . . ?
C140 C141 O23 Dy7 5.8(8) . . . . ?
C149 C150 O24 Dy8 61.8(8) . . . . ?
C145 C150 O24 Dy8 -116.4(6) . . . . ?
C152 C151 O25 Dy6 74.2(8) . . . . ?
C156 C151 O25 Dy6 -110.7(6) . . . . ?
C159 C160 O26 Dy8 -160.1(5) . . . . ?
C161 C160 O26 Dy8 19.0(8) . . . . ?
C167 C166 O27 Dy8 -157.3(5) . . . . ?
C165 C166 O27 Dy8 21.7(8) . . . . ?
C177 C176 O29 Dy7 79.4(9) . . . . ?
C181 C176 O29 Dy7 -104.1(7) . . . . ?
C184 C185 O30 Dy8 -174.9(5) . . . . ?
C186 C185 O30 Dy8 13.2(8) . . . . ?
C192 C191 O31 Dy8 -167.0(5) . . . . ?
C190 C191 O31 Dy8 10.4(8) . . . . ?
C203 C202 O39 Dy5 1.0(12) . . . . ?
C201 C202 O39 Dy5 -175.4(5) . . . . ?
C203 C204 O40 Dy5 1.9(12) . . . . ?
C205 C204 O40 Dy5 179.8(5) . . . . ?
C208 C207 O41 Dy4 1.3(11) . . . . ?
C206 C207 O41 Dy4 -179.6(5) . . . . ?
C208 C209 O42 Dy4 11.0(11) . . . . ?
C210 C209 O42 Dy4 -169.5(5) . . . . ?

_refine_diff_density_max         1.235
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.144




####################################################################### 
# 
# 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_d160707a_sq
_database_code_depnum_ccdc_archive 'CCDC 1822127'
_audit_update_record             
;
2018-09-22 deposited with the CCDC.
2018-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C210 H196 Cl4 Ho8 N24 O60'
_chemical_formula_weight         5477.14

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.750(2)
_cell_length_b                   20.5094(11)
_cell_length_c                   34.3155(17)
_cell_angle_alpha                84.1010(10)
_cell_angle_beta                 75.575(2)
_cell_angle_gamma                67.7090(10)
_cell_volume                     11824.7(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    157(2)
_cell_measurement_reflns_used    9591
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.42

_exptl_crystal_description       block
_exptl_crystal_colour            'block red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             5416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    2.768
_shelx_estimated_absorpt_T_min   0.544
_shelx_estimated_absorpt_T_max   0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      157(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            118459
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.073
_diffrn_reflns_theta_max         25.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             42898
_reflns_number_gt                27957
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+1.8800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         42898
_refine_ls_number_parameters     2775
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.18123(2) 0.79810(2) 0.07821(2) 0.03313(8) Uani 1 1 d . . . . .
Ho2 Ho 0.25504(2) 0.62451(2) 0.21076(2) 0.03289(8) Uani 1 1 d . . . . .
Ho3 Ho 0.14855(2) 0.55168(2) 0.15938(2) 0.03335(9) Uani 1 1 d . . . . .
Ho4 Ho 0.12574(2) 0.54945(2) 0.28140(2) 0.03161(8) Uani 1 1 d . . . . .
Ho5 Ho 0.29405(2) 0.41387(2) 0.20519(2) 0.03205(8) Uani 1 1 d . . . . .
Ho6 Ho 0.31406(2) 0.38434(2) 0.30827(2) 0.03489(9) Uani 1 1 d . . . . .
Ho7 Ho 0.12766(2) 0.37042(2) 0.29628(2) 0.03342(9) Uani 1 1 d . . . . .
Ho8 Ho 0.25655(2) 0.17291(2) 0.41599(2) 0.03700(9) Uani 1 1 d . . . . .
C1 C 0.4226(5) 0.6214(4) 0.1489(2) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.4813(4) 0.5542(4) 0.1444(2) 0.0418(18) Uani 1 1 d . . . . .
H2 H 0.466087 0.514430 0.147189 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5593(5) 0.5438(4) 0.1360(2) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.596767 0.496879 0.133091 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5875(5) 0.5996(5) 0.1314(3) 0.066(3) Uani 1 1 d . . . . .
H4 H 0.642536 0.590853 0.125787 0.079 Uiso 1 1 calc R U . . .
C5 C 0.5314(4) 0.6681(4) 0.1356(2) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.547859 0.707192 0.132498 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4502(4) 0.6792(4) 0.1442(2) 0.0421(18) Uani 1 1 d . . . . .
C7 C 0.4492(5) 0.8199(4) 0.1689(3) 0.062(2) Uani 1 1 d . . . . .
H7A H 0.471180 0.780028 0.186243 0.093 Uiso 1 1 calc R U . . .
H7B H 0.427663 0.863763 0.184142 0.093 Uiso 1 1 calc R U . . .
H7C H 0.490970 0.822179 0.145682 0.093 Uiso 1 1 calc R U . . .
C8 C 0.3826(5) 0.8103(4) 0.1542(2) 0.0448(19) Uani 1 1 d . . . . .
C9 C 0.3162(4) 0.8707(4) 0.1506(2) 0.0459(19) Uani 1 1 d . . . . .
H9 H 0.311741 0.915054 0.159039 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2560(4) 0.8656(3) 0.13444(19) 0.0366(17) Uani 1 1 d . . . . .
C11 C 0.1887(4) 0.9305(4) 0.1267(2) 0.0392(18) Uani 1 1 d . . . . .
C12 C 0.1701(5) 0.9993(4) 0.1414(2) 0.0449(19) Uani 1 1 d . . . . .
H12 H 0.200785 1.007468 0.157198 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1045(5) 1.0545(4) 0.1314(2) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.090993 1.101008 0.140252 0.057 Uiso 1 1 calc R U . . .
C14 C 0.0595(4) 1.0416(4) 0.1088(2) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.013672 1.078002 0.103010 0.058 Uiso 1 1 calc R U . . .
C15 C 0.0837(4) 0.9735(3) 0.0949(2) 0.0370(17) Uani 1 1 d . . . . .
C16 C 0.0409(4) 0.9531(4) 0.0687(2) 0.0418(18) Uani 1 1 d . . . . .
C17 C -0.0281(5) 0.9970(4) 0.0592(2) 0.049(2) Uani 1 1 d . . . . .
H17 H -0.045470 1.045106 0.066090 0.059 Uiso 1 1 calc R U . . .
C18 C -0.0765(4) 0.9787(4) 0.0402(2) 0.0432(19) Uani 1 1 d . . . . .
C19 C -0.1531(5) 1.0325(4) 0.0335(3) 0.059(2) Uani 1 1 d . . . . .
H19A H -0.161120 1.023740 0.007627 0.088 Uiso 1 1 calc R U . . .
H19B H -0.151355 1.079723 0.033095 0.088 Uiso 1 1 calc R U . . .
H19C H -0.196799 1.029202 0.055194 0.088 Uiso 1 1 calc R U . . .
C20 C -0.0971(5) 0.8852(4) 0.0107(2) 0.051(2) Uani 1 1 d . . . . .
C21 C -0.1726(5) 0.8921(4) 0.0287(3) 0.059(2) Uani 1 1 d . . . . .
H21 H -0.198472 0.917888 0.053004 0.071 Uiso 1 1 calc R U . . .
C22 C -0.2133(5) 0.8602(5) 0.0110(3) 0.069(3) Uani 1 1 d . . . . .
H22 H -0.266890 0.866349 0.022893 0.083 Uiso 1 1 calc R U . . .
C23 C -0.1741(5) 0.8207(5) -0.0235(2) 0.057(2) Uani 1 1 d . . . . .
H23 H -0.200241 0.800306 -0.036118 0.069 Uiso 1 1 calc R U . . .
C24 C -0.0948(6) 0.8117(5) -0.0391(3) 0.067(3) Uani 1 1 d . . . . .
H24 H -0.066315 0.781747 -0.061627 0.081 Uiso 1 1 calc R U . . .
C25 C -0.0567(5) 0.8432(4) -0.0239(2) 0.048(2) Uani 1 1 d . . . . .
C26 C 0.4500(5) 0.9277(4) 0.0693(3) 0.060(2) Uani 1 1 d . . . . .
C27 C 0.4705(6) 0.9632(5) 0.0955(3) 0.069(3) Uani 1 1 d . . . . .
H27 H 0.519798 0.942772 0.103174 0.082 Uiso 1 1 calc R U . . .
C28 C 0.4174(7) 1.0274(5) 0.1094(3) 0.072(3) Uani 1 1 d . . . . .
H28 H 0.428725 1.051901 0.127634 0.086 Uiso 1 1 calc R U . . .
C29 C 0.3453(6) 1.0578(4) 0.0967(3) 0.066(3) Uani 1 1 d . . . . .
H29 H 0.308390 1.102318 0.107028 0.079 Uiso 1 1 calc R U . . .
C30 C 0.3267(6) 1.0234(5) 0.0690(2) 0.068(3) Uani 1 1 d . . . . .
H30 H 0.279714 1.045285 0.059257 0.081 Uiso 1 1 calc R U . . .
C31 C 0.3781(5) 0.9589(4) 0.0570(2) 0.050(2) Uani 1 1 d . . . . .
C32 C 0.4492(6) 0.9267(5) -0.0279(3) 0.080(3) Uani 1 1 d . . . . .
H32A H 0.442031 0.972049 -0.017415 0.120 Uiso 1 1 calc R U . . .
H32B H 0.446546 0.932367 -0.056262 0.120 Uiso 1 1 calc R U . . .
H32C H 0.500923 0.891916 -0.025447 0.120 Uiso 1 1 calc R U . . .
C33 C 0.3863(5) 0.9026(4) -0.0047(2) 0.054(2) Uani 1 1 d . . . . .
C34 C 0.3571(4) 0.8599(4) -0.0229(2) 0.0449(19) Uani 1 1 d . . . . .
H34 H 0.380086 0.847608 -0.050402 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2987(4) 0.8363(4) -0.0031(2) 0.0433(19) Uani 1 1 d . . . . .
C36 C 0.2714(4) 0.7902(4) -0.0223(2) 0.0383(18) Uani 1 1 d . . . . .
C37 C 0.2923(4) 0.7746(3) -0.0619(2) 0.0376(17) Uani 1 1 d . . . . .
H37 H 0.328501 0.792134 -0.079890 0.045 Uiso 1 1 calc R U . . .
C38 C 0.2613(5) 0.7334(4) -0.0762(2) 0.049(2) Uani 1 1 d . . . . .
H38 H 0.277516 0.720306 -0.103677 0.059 Uiso 1 1 calc R U . . .
C39 C 0.2050(4) 0.7112(4) -0.0491(2) 0.0459(19) Uani 1 1 d . . . . .
H39 H 0.182974 0.682155 -0.057864 0.055 Uiso 1 1 calc R U . . .
C40 C 0.1822(4) 0.7323(4) -0.0095(2) 0.0410(18) Uani 1 1 d . . . . .
C41 C 0.1224(5) 0.7141(4) 0.0220(2) 0.0430(19) Uani 1 1 d . . . . .
C42 C 0.0701(4) 0.6872(4) 0.0140(2) 0.0430(19) Uani 1 1 d . . . . .
H42 H 0.077053 0.674584 -0.012903 0.052 Uiso 1 1 calc R U . . .
C43 C 0.0071(5) 0.6772(4) 0.0433(2) 0.050(2) Uani 1 1 d . . . . .
C44 C -0.0504(5) 0.6574(5) 0.0293(3) 0.072(3) Uani 1 1 d . . . . .
H44A H -0.073815 0.631009 0.050600 0.107 Uiso 1 1 calc R U . . .
H44B H -0.023144 0.628031 0.005316 0.107 Uiso 1 1 calc R U . . .
H44C H -0.092182 0.700116 0.022668 0.107 Uiso 1 1 calc R U . . .
C45 C -0.0570(5) 0.6855(4) 0.1161(2) 0.052(2) Uani 1 1 d . . . . .
C46 C -0.1376(5) 0.7082(4) 0.1175(3) 0.059(2) Uani 1 1 d . . . . .
H46 H -0.156594 0.721988 0.093569 0.071 Uiso 1 1 calc R U . . .
C47 C -0.1897(5) 0.7104(5) 0.1543(3) 0.072(3) Uani 1 1 d . . . . .
H47 H -0.244022 0.721405 0.155060 0.086 Uiso 1 1 calc R U . . .
C48 C -0.1645(5) 0.6969(4) 0.1905(3) 0.062(2) Uani 1 1 d . . . . .
H48 H -0.201024 0.699816 0.215703 0.074 Uiso 1 1 calc R U . . .
C49 C -0.0859(5) 0.6794(4) 0.1884(2) 0.049(2) Uani 1 1 d . . . . .
H49 H -0.068888 0.671706 0.212964 0.058 Uiso 1 1 calc R U . . .
C50 C -0.0288(4) 0.6721(3) 0.1524(2) 0.0340(17) Uani 1 1 d . . . . .
C51 C 0.4750(4) 0.3393(4) 0.2273(2) 0.0436(19) Uani 1 1 d . . . . .
C52 C 0.5005(5) 0.2654(4) 0.2197(2) 0.056(2) Uani 1 1 d . . . . .
H52 H 0.462998 0.242933 0.226116 0.068 Uiso 1 1 calc R U . . .
C53 C 0.5780(5) 0.2272(4) 0.2033(2) 0.055(2) Uani 1 1 d . . . . .
H53 H 0.595165 0.177815 0.199932 0.066 Uiso 1 1 calc R U . . .
C54 C 0.6316(5) 0.2612(4) 0.1916(2) 0.057(2) Uani 1 1 d . . . . .
H54 H 0.684298 0.235453 0.177782 0.068 Uiso 1 1 calc R U . . .
C55 C 0.6105(4) 0.3300(4) 0.1995(2) 0.055(2) Uani 1 1 d . . . . .
H55 H 0.648543 0.351862 0.192102 0.066 Uiso 1 1 calc R U . . .
C56 C 0.5325(4) 0.3690(4) 0.2184(2) 0.046(2) Uani 1 1 d . . . . .
C57 C 0.6257(4) 0.4496(4) 0.2402(3) 0.064(2) Uani 1 1 d . . . . .
H57A H 0.639410 0.398793 0.244986 0.096 Uiso 1 1 calc R U . . .
H57B H 0.633229 0.470545 0.262564 0.096 Uiso 1 1 calc R U . . .
H57C H 0.659848 0.457677 0.215042 0.096 Uiso 1 1 calc R U . . .
C58 C 0.5391(5) 0.4835(4) 0.2373(2) 0.052(2) Uani 1 1 d . . . . .
C59 C 0.4979(4) 0.5534(4) 0.2456(2) 0.0446(19) Uani 1 1 d . . . . .
H59 H 0.524498 0.579239 0.253453 0.053 Uiso 1 1 calc R U . . .
C60 C 0.4204(5) 0.5887(4) 0.2432(2) 0.047(2) Uani 1 1 d . . . . .
C61 C 0.3809(4) 0.6676(4) 0.2506(2) 0.0381(18) Uani 1 1 d . . . . .
C62 C 0.4167(5) 0.7043(4) 0.2673(2) 0.052(2) Uani 1 1 d . . . . .
H62 H 0.466556 0.681024 0.274151 0.062 Uiso 1 1 calc R U . . .
C63 C 0.3752(5) 0.7759(4) 0.2732(2) 0.055(2) Uani 1 1 d . . . . .
H63 H 0.395491 0.803320 0.284713 0.066 Uiso 1 1 calc R U . . .
C64 C 0.3027(5) 0.8072(4) 0.2617(2) 0.049(2) Uani 1 1 d . . . . .
H64 H 0.273619 0.856243 0.265782 0.059 Uiso 1 1 calc R U . . .
C65 C 0.2730(4) 0.7675(4) 0.2446(2) 0.0393(18) Uani 1 1 d . . . . .
C66 C 0.1989(5) 0.7941(4) 0.2298(2) 0.0440(19) Uani 1 1 d . . . . .
C67 C 0.1447(4) 0.8640(3) 0.2355(2) 0.0380(18) Uani 1 1 d . . . . .
H67 H 0.158082 0.895711 0.247892 0.046 Uiso 1 1 calc R U . . .
C68 C 0.0722(5) 0.8897(4) 0.2239(2) 0.0444(19) Uani 1 1 d . . . . .
C69 C 0.0165(5) 0.9640(4) 0.2332(3) 0.057(2) Uani 1 1 d . . . . .
H69A H -0.010292 0.983230 0.211098 0.086 Uiso 1 1 calc R U . . .
H69B H 0.046194 0.992576 0.236429 0.086 Uiso 1 1 calc R U . . .
H69C H -0.023011 0.964673 0.258166 0.086 Uiso 1 1 calc R U . . .
C70 C -0.0122(5) 0.8644(4) 0.1850(2) 0.051(2) Uani 1 1 d . . . . .
C71 C -0.0899(5) 0.9019(5) 0.2028(3) 0.067(3) Uani 1 1 d . . . . .
H71 H -0.103305 0.922064 0.228568 0.080 Uiso 1 1 calc R U . . .
C72 C -0.1484(5) 0.9101(5) 0.1827(3) 0.070(3) Uani 1 1 d . . . . .
H72 H -0.202443 0.935373 0.194686 0.084 Uiso 1 1 calc R U . . .
C73 C -0.1267(5) 0.8806(4) 0.1442(3) 0.059(2) Uani 1 1 d . . . . .
H73 H -0.166466 0.886867 0.130067 0.071 Uiso 1 1 calc R U . . .
C74 C -0.0498(5) 0.8434(4) 0.1271(3) 0.052(2) Uani 1 1 d . . . . .
H74 H -0.036736 0.823659 0.101237 0.062 Uiso 1 1 calc R U . . .
C75 C 0.0105(4) 0.8334(4) 0.1468(2) 0.0390(18) Uani 1 1 d . . . . .
C76 C 0.3550(4) 0.6702(4) 0.0522(2) 0.0439(19) Uani 1 1 d . . . . .
C77 C 0.4112(4) 0.7023(4) 0.0483(2) 0.0417(18) Uani 1 1 d . . . . .
H77 H 0.398066 0.742388 0.064151 0.050 Uiso 1 1 calc R U . . .
C78 C 0.4822(4) 0.6778(4) 0.0231(2) 0.051(2) Uani 1 1 d . . . . .
H78 H 0.519636 0.699296 0.021683 0.062 Uiso 1 1 calc R U . . .
C79 C 0.5010(5) 0.6204(4) -0.0014(3) 0.062(2) Uani 1 1 d . . . . .
H79 H 0.551334 0.603805 -0.019533 0.075 Uiso 1 1 calc R U . . .
C80 C 0.4499(5) 0.5878(4) 0.0001(2) 0.059(2) Uani 1 1 d . . . . .
H80 H 0.464278 0.548446 -0.016569 0.071 Uiso 1 1 calc R U . . .
C81 C 0.3754(4) 0.6129(4) 0.0265(2) 0.0427(19) Uani 1 1 d . . . . .
C82 C 0.3415(5) 0.5397(4) -0.0360(2) 0.052(2) Uani 1 1 d . . . . .
H82A H 0.361128 0.578063 -0.044828 0.079 Uiso 1 1 calc R U . . .
H82B H 0.306154 0.539590 -0.052783 0.079 Uiso 1 1 calc R U . . .
H82C H 0.386245 0.494589 -0.038660 0.079 Uiso 1 1 calc R U . . .
C83 C 0.2971(4) 0.5504(4) 0.0069(2) 0.0400(18) Uani 1 1 d . . . . .
C84 C 0.2365(4) 0.5266(4) 0.0210(2) 0.0442(19) Uani 1 1 d . . . . .
H84 H 0.222394 0.505459 0.002254 0.053 Uiso 1 1 calc R U . . .
C85 C 0.1930(4) 0.5310(4) 0.0615(2) 0.0389(18) Uani 1 1 d . . . . .
C86 C 0.1239(4) 0.5076(4) 0.0719(2) 0.0394(18) Uani 1 1 d . . . . .
C87 C 0.0925(5) 0.4857(4) 0.0448(2) 0.053(2) Uani 1 1 d . . . . .
H87 H 0.118298 0.480613 0.017107 0.064 Uiso 1 1 calc R U . . .
C88 C 0.0238(6) 0.4714(5) 0.0587(2) 0.075(3) Uani 1 1 d . . . . .
H88 H 0.000386 0.458714 0.040600 0.091 Uiso 1 1 calc R U . . .
C89 C -0.0099(5) 0.4763(4) 0.0997(2) 0.055(2) Uani 1 1 d . . . . .
H89 H -0.055581 0.464842 0.110353 0.066 Uiso 1 1 calc R U . . .
C90 C 0.0243(4) 0.4981(4) 0.1249(2) 0.0411(19) Uani 1 1 d . . . . .
C91 C -0.0125(4) 0.5098(4) 0.1687(2) 0.0417(19) Uani 1 1 d . . . . .
C92 C -0.0837(4) 0.5086(4) 0.1864(2) 0.0445(19) Uani 1 1 d . . . . .
H92 H -0.111728 0.499261 0.169422 0.053 Uiso 1 1 calc R U . . .
C93 C -0.1215(4) 0.5192(4) 0.2262(2) 0.0428(19) Uani 1 1 d . . . . .
C94 C -0.2042(4) 0.5179(4) 0.2397(3) 0.059(2) Uani 1 1 d . . . . .
H94B H -0.218752 0.504381 0.217014 0.089 Uiso 1 1 calc R U . . .
H94C H -0.241767 0.564764 0.248980 0.089 Uiso 1 1 calc R U . . .
H94A H -0.205766 0.483598 0.261660 0.089 Uiso 1 1 calc R U . . .
C95 C -0.1053(4) 0.5423(4) 0.2956(2) 0.0412(19) Uani 1 1 d . . . . .
C96 C -0.1855(4) 0.5778(4) 0.3149(2) 0.052(2) Uani 1 1 d . . . . .
H96 H -0.226458 0.598961 0.301564 0.063 Uiso 1 1 d R U . . .
C97 C -0.2041(5) 0.5866(4) 0.3553(2) 0.057(2) Uani 1 1 d . . . . .
H97 H -0.257444 0.610794 0.368902 0.068 Uiso 1 1 calc R U . . .
C98 C -0.1436(5) 0.5596(4) 0.3775(2) 0.051(2) Uani 1 1 d . . . . .
H98 H -0.157226 0.564540 0.405900 0.061 Uiso 1 1 calc R U . . .
C99 C -0.0638(5) 0.5256(4) 0.3577(2) 0.050(2) Uani 1 1 d . . . . .
H99 H -0.023535 0.508210 0.372424 0.060 Uiso 1 1 calc R U . . .
C100 C -0.0450(4) 0.5181(3) 0.3161(2) 0.0342(17) Uani 1 1 d . . . . .
C101 C 0.3183(5) 0.1026(4) 0.3219(2) 0.050(2) Uani 1 1 d . . . . .
C102 C 0.2738(5) 0.0620(4) 0.3203(3) 0.060(2) Uani 1 1 d . . . . .
H102 H 0.226177 0.067650 0.339965 0.072 Uiso 1 1 calc R U . . .
C103 C 0.2990(6) 0.0149(5) 0.2907(3) 0.068(3) Uani 1 1 d . . . . .
H103 H 0.268376 -0.012301 0.289622 0.081 Uiso 1 1 calc R U . . .
C104 C 0.3684(6) 0.0050(5) 0.2618(3) 0.084(3) Uani 1 1 d . . . . .
H104 H 0.384404 -0.028032 0.240847 0.101 Uiso 1 1 calc R U . . .
C105 C 0.4143(6) 0.0433(5) 0.2635(3) 0.073(3) Uani 1 1 d . . . . .
H105 H 0.462856 0.035758 0.244278 0.088 Uiso 1 1 calc R U . . .
C106 C 0.3891(5) 0.0923(4) 0.2931(2) 0.048(2) Uani 1 1 d . . . . .
C107 C 0.5656(5) 0.0468(4) 0.2897(3) 0.067(3) Uani 1 1 d . . . . .
H10A H 0.543110 0.012418 0.303683 0.100 Uiso 1 1 calc R U . . .
H10B H 0.612921 0.041491 0.298916 0.100 Uiso 1 1 calc R U . . .
H10C H 0.579974 0.038627 0.260608 0.100 Uiso 1 1 calc R U . . .
C108 C 0.5063(5) 0.1191(4) 0.2984(2) 0.055(2) Uani 1 1 d . . . . .
C109 C 0.5274(5) 0.1740(4) 0.3073(2) 0.049(2) Uani 1 1 d . . . . .
H109 H 0.580353 0.162136 0.309526 0.059 Uiso 1 1 calc R U . . .
C110 C 0.4765(4) 0.2448(4) 0.3132(2) 0.046(2) Uani 1 1 d . . . . .
C111 C 0.5048(4) 0.2993(4) 0.3208(2) 0.0435(19) Uani 1 1 d . . . . .
C112 C 0.5806(5) 0.2860(5) 0.3270(3) 0.062(2) Uani 1 1 d . . . . .
H112 H 0.619299 0.239534 0.324577 0.074 Uiso 1 1 calc R U . . .
C113 C 0.5982(5) 0.3409(5) 0.3366(3) 0.064(2) Uani 1 1 d . . . . .
H113 H 0.648211 0.333210 0.341899 0.077 Uiso 1 1 calc R U . . .
C114 C 0.5400(5) 0.4081(5) 0.3383(3) 0.065(3) Uani 1 1 d . . . . .
H114 H 0.549343 0.447472 0.345027 0.078 Uiso 1 1 calc R U . . .
C115 C 0.4669(5) 0.4173(4) 0.3298(2) 0.049(2) Uani 1 1 d . . . . .
C116 C 0.3984(4) 0.4871(4) 0.33047(19) 0.0364(17) Uani 1 1 d . . . . .
C117 C 0.4008(5) 0.5458(4) 0.3466(2) 0.048(2) Uani 1 1 d . . . . .
H117 H 0.447003 0.540380 0.355343 0.058 Uiso 1 1 calc R U . . .
C118 C 0.3399(5) 0.6119(4) 0.3508(2) 0.051(2) Uani 1 1 d . . . . .
C119 C 0.3499(5) 0.6688(4) 0.3689(3) 0.064(2) Uani 1 1 d . . . . .
H11A H 0.329538 0.712929 0.354160 0.096 Uiso 1 1 calc R U . . .
H11B H 0.406271 0.657109 0.367499 0.096 Uiso 1 1 calc R U . . .
H11C H 0.320721 0.674385 0.397091 0.096 Uiso 1 1 calc R U . . .
C120 C 0.2058(4) 0.6851(3) 0.3374(2) 0.0410(19) Uani 1 1 d . . . . .
C121 C 0.1775(5) 0.7363(4) 0.3648(2) 0.051(2) Uani 1 1 d . . . . .
H121 H 0.203115 0.732804 0.386019 0.061 Uiso 1 1 calc R U . . .
C122 C 0.1106(5) 0.7939(4) 0.3617(2) 0.049(2) Uani 1 1 d . . . . .
H122 H 0.090691 0.830727 0.380736 0.059 Uiso 1 1 calc R U . . .
C123 C 0.0717(5) 0.7991(4) 0.3313(2) 0.048(2) Uani 1 1 d . . . . .
H123 H 0.026553 0.839969 0.329204 0.058 Uiso 1 1 calc R U . . .
C124 C 0.0984(4) 0.7451(4) 0.3039(2) 0.046(2) Uani 1 1 d . . . . .
H124 H 0.070893 0.747579 0.283688 0.055 Uiso 1 1 calc R U . . .
C125 C 0.1683(5) 0.6854(4) 0.3068(2) 0.0404(18) Uani 1 1 d . . . . .
C126 C 0.2443(4) 0.3827(4) 0.1213(2) 0.0376(17) Uani 1 1 d . . . . .
C127 C 0.3018(4) 0.3830(4) 0.0884(2) 0.0370(17) Uani 1 1 d . . . . .
H127 H 0.325329 0.417383 0.086054 0.044 Uiso 1 1 calc R U . . .
C128 C 0.3271(5) 0.3339(4) 0.0580(2) 0.058(2) Uani 1 1 d . . . . .
H128 H 0.367432 0.335755 0.035265 0.070 Uiso 1 1 calc R U . . .
C129 C 0.2951(4) 0.2817(4) 0.0597(2) 0.055(2) Uani 1 1 d . . . . .
H129 H 0.312713 0.248369 0.038803 0.066 Uiso 1 1 calc R U . . .
C130 C 0.2377(5) 0.2810(4) 0.0929(2) 0.048(2) Uani 1 1 d . . . . .
H130 H 0.217427 0.244329 0.095813 0.058 Uiso 1 1 calc R U . . .
C131 C 0.2078(4) 0.3313(4) 0.1222(2) 0.0379(18) Uani 1 1 d . . . . .
C132 C 0.0623(5) 0.2978(4) 0.1238(2) 0.055(2) Uani 1 1 d . . . . .
H13A H 0.079273 0.322886 0.099605 0.082 Uiso 1 1 calc R U . . .
H13B H 0.005204 0.308829 0.128666 0.082 Uiso 1 1 calc R U . . .
H13C H 0.090570 0.246929 0.120002 0.082 Uiso 1 1 calc R U . . .
C133 C 0.0804(4) 0.3203(4) 0.1591(2) 0.0426(19) Uani 1 1 d . . . . .
C134 C 0.0271(4) 0.3271(4) 0.1957(2) 0.0379(18) Uani 1 1 d . . . . .
H134 H -0.018794 0.317292 0.196294 0.046 Uiso 1 1 calc R U . . .
C135 C 0.0336(4) 0.3470(3) 0.23167(18) 0.0367(17) Uani 1 1 d D . . . .
C136 C -0.0269(4) 0.3498(4) 0.27021(18) 0.0402(18) Uani 1 1 d D . . . .
C137 C -0.1006(4) 0.3483(4) 0.2712(2) 0.052(2) Uani 1 1 d . . . . .
H137 H -0.115243 0.343538 0.247368 0.062 Uiso 1 1 calc R U . . .
C138 C -0.1521(5) 0.3540(5) 0.3089(2) 0.061(3) Uani 1 1 d . . . . .
H138 H -0.203788 0.354505 0.310898 0.073 Uiso 1 1 calc R U . . .
C139 C -0.1290(4) 0.3591(4) 0.3433(2) 0.052(2) Uani 1 1 d . . . . .
H139 H -0.163639 0.362409 0.369109 0.062 Uiso 1 1 calc R U . . .
C140 C -0.0538(4) 0.3590(4) 0.3390(2) 0.0364(17) Uani 1 1 d . . . . .
C141 C -0.0148(4) 0.3613(4) 0.3721(2) 0.0408(18) Uani 1 1 d . . . . .
C142 C -0.0591(4) 0.3649(4) 0.4122(2) 0.0403(18) Uani 1 1 d . . . . .
H142 H -0.110897 0.364087 0.417082 0.048 Uiso 1 1 calc R U . . .
C143 C -0.0301(4) 0.3697(4) 0.4449(2) 0.0418(18) Uani 1 1 d . . . . .
C144 C -0.0829(5) 0.3747(4) 0.4870(2) 0.054(2) Uani 1 1 d . . . . .
H14A H -0.050403 0.349260 0.506145 0.081 Uiso 1 1 calc R U . . .
H14B H -0.122056 0.353661 0.487288 0.081 Uiso 1 1 calc R U . . .
H14C H -0.110216 0.424256 0.494797 0.081 Uiso 1 1 calc R U . . .
C145 C 0.0858(4) 0.3707(4) 0.4668(2) 0.0404(18) Uani 1 1 d . . . . .
C146 C 0.0542(5) 0.4137(4) 0.4999(2) 0.053(2) Uani 1 1 d . . . . .
H146 H -0.001257 0.439092 0.507418 0.064 Uiso 1 1 calc R U . . .
C147 C 0.1049(5) 0.4201(4) 0.5230(2) 0.058(2) Uani 1 1 d . . . . .
H147 H 0.083364 0.451551 0.545029 0.069 Uiso 1 1 calc R U . . .
C148 C 0.1857(5) 0.3804(4) 0.5134(2) 0.052(2) Uani 1 1 d . . . . .
H148 H 0.219434 0.383796 0.529039 0.062 Uiso 1 1 calc R U . . .
C149 C 0.2160(5) 0.3357(4) 0.4805(2) 0.050(2) Uani 1 1 d . . . . .
H149 H 0.270892 0.307620 0.474444 0.059 Uiso 1 1 calc R U . . .
C150 C 0.1684(5) 0.3302(4) 0.4553(2) 0.0424(19) Uani 1 1 d . . . . .
C151 C 0.2902(5) 0.4317(4) 0.4011(2) 0.046(2) Uani 1 1 d . . . . .
C152 C 0.2438(5) 0.5029(4) 0.4095(2) 0.046(2) Uani 1 1 d . . . . .
H152 H 0.203492 0.525954 0.395145 0.055 Uiso 1 1 calc R U . . .
C153 C 0.2527(5) 0.5408(4) 0.4367(2) 0.054(2) Uani 1 1 d . . . . .
H153 H 0.219915 0.589089 0.440620 0.065 Uiso 1 1 calc R U . . .
C154 C 0.3094(6) 0.5093(5) 0.4586(3) 0.066(3) Uani 1 1 d . . . . .
H154 H 0.315127 0.536626 0.477440 0.079 Uiso 1 1 calc R U . . .
C155 C 0.3586(5) 0.4385(5) 0.4540(2) 0.061(2) Uani 1 1 d . . . . .
H155 H 0.397325 0.417363 0.469461 0.073 Uiso 1 1 calc R U . . .
C156 C 0.3491(4) 0.4002(4) 0.4261(2) 0.0455(19) Uani 1 1 d . . . . .
C157 C 0.5188(5) 0.3075(5) 0.4350(3) 0.070(3) Uani 1 1 d . . . . .
H15A H 0.510495 0.355555 0.424686 0.105 Uiso 1 1 calc R U . . .
H15B H 0.573152 0.276377 0.423451 0.105 Uiso 1 1 calc R U . . .
H15C H 0.510135 0.307295 0.464410 0.105 Uiso 1 1 calc R U . . .
C158 C 0.4610(5) 0.2816(4) 0.4235(2) 0.049(2) Uani 1 1 d . . . . .
C159 C 0.4840(5) 0.2113(4) 0.4184(2) 0.056(2) Uani 1 1 d . . . . .
H159 H 0.536522 0.182318 0.419993 0.068 Uiso 1 1 calc R U . . .
C160 C 0.4357(5) 0.1787(4) 0.4110(2) 0.057(2) Uani 1 1 d . . . . .
C161 C 0.4578(5) 0.1022(4) 0.4080(2) 0.052(2) Uani 1 1 d . . . . .
C162 C 0.5348(5) 0.0543(4) 0.4021(3) 0.059(2) Uani 1 1 d . . . . .
H162 H 0.577770 0.069102 0.400461 0.071 Uiso 1 1 calc R U . . .
C163 C 0.5471(6) -0.0161(5) 0.3986(3) 0.077(3) Uani 1 1 d . . . . .
H163 H 0.599528 -0.050102 0.393686 0.093 Uiso 1 1 calc R U . . .
C164 C 0.4836(5) -0.0375(5) 0.4022(3) 0.066(3) Uani 1 1 d . . . . .
H164 H 0.492810 -0.085843 0.399345 0.079 Uiso 1 1 calc R U . . .
C165 C 0.4054(5) 0.0127(4) 0.4100(2) 0.053(2) Uani 1 1 d . . . . .
C166 C 0.3301(5) 0.0023(4) 0.4132(2) 0.054(2) Uani 1 1 d . . . . .
C167 C 0.3262(6) -0.0620(5) 0.4054(3) 0.067(3) Uani 1 1 d . . . . .
H167 H 0.373464 -0.102513 0.403282 0.081 Uiso 1 1 calc R U . . .
C168 C 0.2589(6) -0.0722(4) 0.4004(3) 0.062(2) Uani 1 1 d . . . . .
C169 C 0.2678(6) -0.1447(4) 0.3865(3) 0.083(3) Uani 1 1 d . . . . .
H16A H 0.216163 -0.149788 0.393849 0.124 Uiso 1 1 calc R U . . .
H16B H 0.305216 -0.182181 0.399519 0.124 Uiso 1 1 calc R U . . .
H16C H 0.287559 -0.148172 0.357201 0.124 Uiso 1 1 calc R U . . .
C170 C 0.1199(6) -0.0218(4) 0.4011(3) 0.072(3) Uani 1 1 d . . . . .
C171 C 0.1076(7) -0.0235(5) 0.3628(3) 0.076(3) Uani 1 1 d . . . . .
H171 H 0.149635 -0.026985 0.339997 0.091 Uiso 1 1 calc R U . . .
C172 C 0.0372(7) -0.0205(5) 0.3572(3) 0.080(3) Uani 1 1 d . . . . .
H172 H 0.030472 -0.024616 0.331186 0.096 Uiso 1 1 calc R U . . .
C173 C -0.0254(6) -0.0111(5) 0.3914(4) 0.084(3) Uani 1 1 d . . . . .
H173 H -0.075842 -0.005930 0.387742 0.101 Uiso 1 1 calc R U . . .
C174 C -0.0169(7) -0.0089(5) 0.4291(4) 0.091(3) Uani 1 1 d . . . . .
H174 H -0.060527 -0.003710 0.451367 0.109 Uiso 1 1 calc R U . . .
C175 C 0.0535(7) -0.0142(5) 0.4352(3) 0.082(3) Uani 1 1 d . . . . .
C176 C 0.1586(4) 0.2079(4) 0.2698(2) 0.0384(18) Uani 1 1 d . . . . .
C177 C 0.1911(5) 0.1927(4) 0.2293(2) 0.049(2) Uani 1 1 d . . . . .
H177 H 0.225790 0.215308 0.214909 0.059 Uiso 1 1 calc R U . . .
C178 C 0.1765(5) 0.1480(4) 0.2094(2) 0.056(2) Uani 1 1 d . . . . .
H178 H 0.199705 0.140601 0.181475 0.067 Uiso 1 1 calc R U . . .
C179 C 0.1276(5) 0.1123(4) 0.2292(3) 0.061(2) Uani 1 1 d . . . . .
H179 H 0.115174 0.081727 0.215324 0.074 Uiso 1 1 calc R U . . .
C180 C 0.0974(5) 0.1237(4) 0.2710(3) 0.054(2) Uani 1 1 d . . . . .
H180 H 0.069477 0.095625 0.285997 0.065 Uiso 1 1 calc R U . . .
C181 C 0.1066(5) 0.1726(4) 0.2902(2) 0.047(2) Uani 1 1 d . . . . .
C182 C -0.0480(5) 0.1730(5) 0.3447(2) 0.058(2) Uani 1 1 d . . . . .
H18A H -0.049198 0.194108 0.317777 0.087 Uiso 1 1 calc R U . . .
H18B H -0.097618 0.198418 0.363600 0.087 Uiso 1 1 calc R U . . .
H18C H -0.041660 0.123446 0.343835 0.087 Uiso 1 1 calc R U . . .
C183 C 0.0198(4) 0.1776(4) 0.3580(2) 0.0431(19) Uani 1 1 d . . . . .
C184 C 0.0124(5) 0.1806(4) 0.3994(2) 0.046(2) Uani 1 1 d . . . . .
H184 H -0.036490 0.183901 0.417273 0.055 Uiso 1 1 calc R U . . .
C185 C 0.0746(5) 0.1790(4) 0.4154(2) 0.052(2) Uani 1 1 d . . . . .
C186 C 0.0681(5) 0.1781(4) 0.4601(2) 0.047(2) Uani 1 1 d . . . . .
C187 C 0.0027(5) 0.1783(4) 0.4890(3) 0.065(3) Uani 1 1 d . . . . .
H187 H -0.043187 0.178869 0.481722 0.078 Uiso 1 1 calc R U . . .
C188 C 0.0050(5) 0.1777(5) 0.5293(3) 0.067(3) Uani 1 1 d . . . . .
H188 H -0.040118 0.179334 0.549872 0.080 Uiso 1 1 calc R U . . .
C189 C 0.0738(5) 0.1747(4) 0.5391(2) 0.054(2) Uani 1 1 d . . . . .
H189 H 0.076846 0.171674 0.566530 0.065 Uiso 1 1 calc R U . . .
C190 C 0.1371(5) 0.1760(4) 0.5091(2) 0.044(2) Uani 1 1 d . . . . .
C191 C 0.2124(5) 0.1774(4) 0.5152(2) 0.049(2) Uani 1 1 d . . . . .
C192 C 0.2219(5) 0.1893(4) 0.5540(2) 0.057(2) Uani 1 1 d . . . . .
H192 H 0.181437 0.188239 0.576755 0.069 Uiso 1 1 calc R U . . .
C193 C 0.2875(5) 0.2028(4) 0.5610(2) 0.057(2) Uani 1 1 d . . . . .
C194 C 0.2860(6) 0.2178(5) 0.6050(3) 0.077(3) Uani 1 1 d . . . . .
H19D H 0.338472 0.215350 0.606486 0.115 Uiso 1 1 calc R U . . .
H19E H 0.271501 0.182585 0.623319 0.115 Uiso 1 1 calc R U . . .
H19F H 0.246963 0.264932 0.612859 0.115 Uiso 1 1 calc R U . . .
C195 C 0.4090(6) 0.2211(7) 0.5370(3) 0.084(3) Uani 1 1 d . . . . .
C196 C 0.3991(8) 0.2844(7) 0.5529(3) 0.099(4) Uani 1 1 d . . . . .
H196 H 0.346430 0.316378 0.562463 0.118 Uiso 1 1 calc R U . . .
C197 C 0.4606(9) 0.3044(8) 0.5560(4) 0.123(5) Uani 1 1 d . . . . .
H197 H 0.451618 0.348397 0.566887 0.148 Uiso 1 1 calc R U . . .
C198 C 0.5332(9) 0.2573(8) 0.5426(4) 0.109(4) Uani 1 1 d . . . . .
H198 H 0.576483 0.268987 0.544724 0.130 Uiso 1 1 calc R U . . .
C199 C 0.5515(7) 0.1904(9) 0.5253(4) 0.122(6) Uani 1 1 d . . . . .
H199 H 0.604326 0.158704 0.515877 0.146 Uiso 1 1 calc R U . . .
C200 C 0.4830(9) 0.1748(7) 0.5232(3) 0.131(6) Uani 1 1 d . . . . .
C201 C 0.5257(5) 0.3724(4) 0.1058(2) 0.060(2) Uani 1 1 d . . . . .
H20A H 0.508154 0.423490 0.101402 0.089 Uiso 1 1 calc R U . . .
H20B H 0.544319 0.348546 0.079877 0.089 Uiso 1 1 calc R U . . .
H20C H 0.568999 0.357170 0.119906 0.089 Uiso 1 1 calc R U . . .
C202 C 0.4545(4) 0.3530(4) 0.1321(2) 0.0428(19) Uani 1 1 d . . . . .
C203 C 0.4525(4) 0.2842(4) 0.1308(2) 0.0385(18) Uani 1 1 d . . . . .
H203 H 0.492367 0.252316 0.111307 0.046 Uiso 1 1 calc R U . . .
C204 C 0.3971(5) 0.2613(4) 0.1555(2) 0.046(2) Uani 1 1 d . . . . .
C205 C 0.4040(5) 0.1863(4) 0.1528(3) 0.069(3) Uani 1 1 d . . . . .
H20D H 0.406350 0.163175 0.179157 0.104 Uiso 1 1 calc R U . . .
H20E H 0.452270 0.161075 0.132971 0.104 Uiso 1 1 calc R U . . .
H20F H 0.357819 0.185766 0.144522 0.104 Uiso 1 1 calc R U . . .
C206 C -0.1181(5) 0.7374(4) 0.2961(3) 0.063(2) Uani 1 1 d . . . . .
H20G H -0.100807 0.769585 0.276413 0.094 Uiso 1 1 calc R U . . .
H20H H -0.157161 0.764310 0.319150 0.094 Uiso 1 1 calc R U . . .
H20I H -0.142161 0.712599 0.283597 0.094 Uiso 1 1 calc R U . . .
C207 C -0.0471(4) 0.6840(4) 0.3104(2) 0.045(2) Uani 1 1 d . . . . .
C208 C -0.0405(4) 0.6833(4) 0.3499(2) 0.0375(18) Uani 1 1 d . . . . .
H208 H -0.082834 0.716413 0.367812 0.045 Uiso 1 1 calc R U . . .
C209 C 0.0225(5) 0.6386(4) 0.3654(2) 0.045(2) Uani 1 1 d . . . . .
C210 C 0.0271(5) 0.6486(4) 0.4083(2) 0.061(2) Uani 1 1 d . . . . .
H21A H 0.062471 0.604463 0.417937 0.091 Uiso 1 1 calc R U . . .
H21B H -0.025857 0.661701 0.426058 0.091 Uiso 1 1 calc R U . . .
H21C H 0.047697 0.685952 0.408241 0.091 Uiso 1 1 calc R U . . .
Cl1 Cl 0.64187(15) 0.04342(12) 0.13827(7) 0.0681(6) Uani 1 1 d . . . . .
Cl2 Cl 0.80808(12) 0.39866(12) 0.13596(7) 0.0574(6) Uani 1 1 d . . . . .
Cl3 Cl 0.79552(17) 0.95496(15) 0.34013(8) 0.0831(8) Uani 1 1 d . . . . .
Cl4 Cl 0.7453(2) 0.26312(18) 0.42210(11) 0.1185(11) Uani 1 1 d . . . . .
N1 N 0.3892(3) 0.7466(3) 0.14626(17) 0.0405(15) Uani 1 1 d . . . . .
H1 H 0.345985 0.745602 0.141011 0.049 Uiso 1 1 calc R U . . .
N2 N 0.1444(3) 0.9212(3) 0.10383(16) 0.0346(14) Uani 1 1 d . . . . .
N3 N -0.0531(3) 0.9142(3) 0.02787(17) 0.0427(15) Uani 1 1 d . . . . .
H3A H -0.038456 0.884691 0.049402 0.051 Uiso 1 1 d R U . . .
N4 N 0.3549(4) 0.9218(3) 0.03276(18) 0.0516(17) Uani 1 1 d . . . . .
H4A H 0.313932 0.910291 0.044575 0.062 Uiso 1 1 calc R U . . .
N5 N 0.2163(3) 0.7710(3) 0.00360(16) 0.0357(14) Uani 1 1 d . . . . .
N6 N 0.0018(4) 0.6852(3) 0.08128(16) 0.0424(15) Uani 1 1 d . . . . .
H6 H 0.042636 0.691617 0.086038 0.051 Uiso 1 1 calc R U . . .
N7 N 0.5058(3) 0.4429(3) 0.22768(17) 0.0502(17) Uani 1 1 d . . . . .
H7 H 0.456024 0.466074 0.226697 0.060 Uiso 1 1 calc R U . . .
N8 N 0.3133(3) 0.6970(3) 0.23974(16) 0.0386(15) Uani 1 1 d . . . . .
N9 N 0.0540(4) 0.8507(3) 0.20336(17) 0.0464(16) Uani 1 1 d . . . . .
H9A H 0.088903 0.807290 0.199923 0.056 Uiso 1 1 calc R U . . .
N10 N 0.3180(3) 0.5816(3) 0.03218(17) 0.0425(15) Uani 1 1 d . . . . .
H10 H 0.290775 0.582888 0.057205 0.051 Uiso 1 1 calc R U . . .
N11 N 0.0887(3) 0.5138(3) 0.11119(16) 0.0345(14) Uani 1 1 d . . . . .
N12 N -0.0835(3) 0.5309(3) 0.25341(18) 0.0458(16) Uani 1 1 d . . . . .
H12A H -0.036100 0.531325 0.242082 0.055 Uiso 1 1 calc R U . . .
N13 N 0.4298(4) 0.1334(3) 0.29650(19) 0.0555(18) Uani 1 1 d . . . . .
H13D H 0.400695 0.178723 0.297776 0.067 Uiso 1 1 calc R U . . .
N14 N 0.4500(3) 0.3637(3) 0.32214(16) 0.0403(15) Uani 1 1 d . . . . .
N15 N 0.2737(3) 0.6247(3) 0.33776(16) 0.0417(15) Uani 1 1 d . . . . .
H15 H 0.273017 0.587625 0.327319 0.050 Uiso 1 1 calc R U . . .
N16 N 0.1461(3) 0.3335(3) 0.15700(17) 0.0403(15) Uani 1 1 d . . . . .
H16 H 0.151971 0.344855 0.179743 0.048 Uiso 1 1 calc R U . . .
N17 N -0.0039(3) 0.3553(3) 0.30312(15) 0.0336(13) Uani 1 1 d . . . . .
N18 N 0.0417(3) 0.3663(3) 0.44039(17) 0.0439(16) Uani 1 1 d . . . . .
H18 H 0.068766 0.359992 0.415224 0.053 Uiso 1 1 calc R U . . .
N19 N 0.3927(3) 0.3259(3) 0.41926(18) 0.0475(16) Uani 1 1 d . . . . .
H19 H 0.366371 0.305804 0.409946 0.057 Uiso 1 1 calc R U . . .
N20 N 0.3946(4) 0.0813(3) 0.41176(18) 0.0523(17) Uani 1 1 d . . . . .
N21 N 0.1902(4) -0.0210(3) 0.40830(19) 0.0559(18) Uani 1 1 d . . . . .
H21D H 0.187519 0.017314 0.419026 0.067 Uiso 1 1 calc R U . . .
N22 N 0.0834(4) 0.1800(3) 0.33239(17) 0.0425(15) Uani 1 1 d . . . . .
H22A H 0.117446 0.187451 0.343294 0.051 Uiso 1 1 calc R U . . .
N23 N 0.1354(4) 0.1762(3) 0.47078(17) 0.0470(16) Uani 1 1 d . . . . .
N24 N 0.3479(4) 0.1993(4) 0.53212(19) 0.0606(19) Uani 1 1 d . . . . .
H24A H 0.326693 0.227251 0.511479 0.073 Uiso 1 1 d R U . . .
O1 O 0.3467(3) 0.6359(2) 0.15764(13) 0.0398(12) Uani 1 1 d . . . . .
O2 O 0.2534(3) 0.8089(2) 0.12452(14) 0.0411(12) Uani 1 1 d . . . . .
O3 O 0.0755(3) 0.8888(2) 0.05551(14) 0.0410(12) Uani 1 1 d . . . . .
O4 O 0.0189(3) 0.8365(3) -0.03863(16) 0.0536(14) Uani 1 1 d . . . . .
H4X H 0.033611 0.862934 -0.021346 0.064 Uiso 1 1 d R U . . .
O5 O 0.4985(4) 0.8609(3) 0.05545(18) 0.0719(17) Uani 1 1 d . . . . .
H5D H 0.474100 0.845459 0.037417 0.108 Uiso 1 1 d R U . . .
O6 O 0.2665(3) 0.8497(2) 0.03490(15) 0.0448(13) Uani 1 1 d . . . . .
O7 O 0.1194(3) 0.7283(2) 0.05798(14) 0.0411(12) Uani 1 1 d . . . . .
O8 O 0.0472(3) 0.6526(2) 0.15065(13) 0.0364(11) Uani 1 1 d . . . . .
O9 O 0.3991(3) 0.3791(2) 0.24293(13) 0.0369(11) Uani 1 1 d . . . . .
O10 O 0.3744(3) 0.5615(2) 0.23350(14) 0.0384(12) Uani 1 1 d . . . . .
O11 O 0.1858(3) 0.7479(2) 0.21265(14) 0.0404(12) Uani 1 1 d . . . . .
O12 O 0.0883(3) 0.7956(2) 0.13222(14) 0.0474(13) Uani 1 1 d . . . . .
O13 O 0.2828(3) 0.6937(2) 0.07565(13) 0.0384(12) Uani 1 1 d . . . . .
O14 O 0.2083(3) 0.5537(2) 0.09001(13) 0.0362(11) Uani 1 1 d . . . . .
O15 O 0.0373(3) 0.5187(2) 0.18825(13) 0.0358(11) Uani 1 1 d . . . . .
O16 O 0.0322(3) 0.4884(2) 0.29550(13) 0.0365(11) Uani 1 1 d . . . . .
O17 O 0.2957(3) 0.1527(2) 0.34961(14) 0.0451(13) Uani 1 1 d . . . . .
O18 O 0.4027(3) 0.2653(2) 0.31073(13) 0.0416(12) Uani 1 1 d . . . . .
O19 O 0.3415(3) 0.4875(2) 0.31709(14) 0.0412(12) Uani 1 1 d . . . . .
O20 O 0.1939(3) 0.6306(2) 0.28146(13) 0.0377(12) Uani 1 1 d . . . . .
O21 O 0.2196(3) 0.4266(2) 0.15254(13) 0.0373(12) Uani 1 1 d . . . . .
O22 O 0.0926(3) 0.3619(2) 0.23451(13) 0.0354(11) Uani 1 1 d . . . . .
O23 O 0.0543(3) 0.3631(2) 0.36253(13) 0.0377(12) Uani 1 1 d . . . . .
O24 O 0.1965(3) 0.2891(2) 0.42466(13) 0.0429(12) Uani 1 1 d . . . . .
O25 O 0.2851(3) 0.3920(2) 0.37550(13) 0.0409(12) Uani 1 1 d . . . . .
O26 O 0.3626(3) 0.2155(2) 0.40830(15) 0.0484(13) Uani 1 1 d . . . . .
O27 O 0.2646(3) 0.0551(2) 0.42359(15) 0.0548(15) Uani 1 1 d . . . . .
O28 O 0.0633(2) -0.0083(2) 0.47159(19) 0.093(2) Uani 1 1 d . . . . .
H28X H 0.049989 -0.045933 0.487871 0.111 Uiso 1 1 d DR U . . .
O29 O 0.1702(3) 0.2521(2) 0.29056(13) 0.0396(12) Uani 1 1 d . . . . .
O30 O 0.1391(3) 0.1845(3) 0.39395(14) 0.0494(13) Uani 1 1 d . . . . .
O31 O 0.2693(3) 0.1688(3) 0.48325(13) 0.0550(15) Uani 1 1 d . . . . .
O32 O 0.4966(4) 0.1156(4) 0.5074(2) 0.129(3) Uani 1 1 d . . . . .
H32G H 0.448600 0.106454 0.507087 0.194 Uiso 1 1 d R U . . .
O33 O 0.1334(3) 0.6103(2) 0.21840(12) 0.0364(11) Uani 1 1 d . . . . .
H33 H 0.089033 0.657129 0.220378 0.044 Uiso 1 1 calc R U . . .
O34 O 0.2735(3) 0.5268(2) 0.17369(13) 0.0353(11) Uani 1 1 d . . . . .
H34A H 0.314654 0.522864 0.148154 0.042 Uiso 1 1 calc R U . . .
O35 O 0.2641(3) 0.4948(3) 0.25713(14) 0.0474(14) Uani 1 1 d . . . . .
H35X H 0.297507 0.513510 0.257071 0.057 Uiso 1 1 d R U . . .
O36 O 0.1577(3) 0.4674(3) 0.23164(16) 0.0545(15) Uani 1 1 d . . . . .
H36X H 0.128945 0.444731 0.230010 0.065 Uiso 1 1 d R U . . .
O37 O 0.1762(3) 0.4458(2) 0.32069(12) 0.0337(11) Uani 1 1 d . . . . .
H37X H 0.158858 0.452805 0.350390 0.040 Uiso 1 1 d R U . . .
O38 O 0.2606(3) 0.3472(2) 0.26239(13) 0.0378(12) Uani 1 1 d . . . . .
H38A H 0.289111 0.295690 0.256996 0.045 Uiso 1 1 calc R U . . .
O39 O 0.4043(3) 0.4024(2) 0.15430(13) 0.0408(12) Uani 1 1 d . . . . .
O40 O 0.3399(3) 0.2981(2) 0.18295(14) 0.0455(13) Uani 1 1 d . . . . .
O41 O 0.0043(3) 0.6422(2) 0.28318(14) 0.0394(12) Uani 1 1 d . . . . .
O42 O 0.0809(3) 0.5881(2) 0.34688(13) 0.0382(12) Uani 1 1 d . . . . .
O43 O 0.6345(4) 0.0348(3) 0.17892(18) 0.084(2) Uani 1 1 d . . . . .
O44 O 0.6840(4) -0.0169(3) 0.11591(19) 0.0793(19) Uani 1 1 d . . . . .
O45 O 0.7078(5) 0.0744(4) 0.1272(2) 0.101(2) Uani 1 1 d . . . . .
O46 O 0.5833(4) 0.0844(5) 0.1236(2) 0.132(4) Uani 1 1 d . . . . .
O47 O 0.8337(4) 0.3703(3) 0.17292(18) 0.0744(18) Uani 1 1 d . . . . .
O48 O 0.7872(3) 0.4723(3) 0.13857(18) 0.0685(17) Uani 1 1 d . . . . .
O49 O 0.7426(3) 0.3851(3) 0.13200(16) 0.0630(16) Uani 1 1 d . . . . .
O50 O 0.8719(3) 0.3744(3) 0.10227(16) 0.0583(15) Uani 1 1 d . . . . .
O51 O 0.8540(4) 0.9639(4) 0.3083(2) 0.090(2) Uani 1 1 d . . . . .
O52 O 0.7451(4) 0.9229(4) 0.3241(3) 0.110(3) Uani 1 1 d . . . . .
O53 O 0.7345(4) 1.0231(4) 0.3536(2) 0.112(3) Uani 1 1 d . . . . .
O54 O 0.8327(5) 0.9065(4) 0.3678(2) 0.104(2) Uani 1 1 d . . . . .
O55 O 0.7120(5) 0.2050(5) 0.4476(3) 0.142(4) Uani 1 1 d . . . . .
O56 O 0.7558(4) 0.2347(5) 0.3800(2) 0.131(3) Uani 1 1 d . . . . .
O57 O 0.8172(4) 0.2552(4) 0.4483(3) 0.128(3) Uani 1 1 d . . . . .
O58 O 0.6976(5) 0.3431(4) 0.4263(3) 0.132(3) Uani 1 1 d . . . . .
O1W O 0.1979(3) 0.6585(2) 0.14598(13) 0.0388(12) Uani 1 1 d . . . . .
H1A H 0.238895 0.654271 0.120785 0.047 Uiso 1 1 d R U . . .
H1B H 0.154422 0.705211 0.147523 0.047 Uiso 1 1 d R U . . .
O2W O 0.2306(3) 0.3052(2) 0.34125(13) 0.0386(12) Uani 1 1 d . . . . .
H2A H 0.208219 0.312482 0.370464 0.046 Uiso 1 1 d R U . . .
H2B H 0.259499 0.254135 0.335265 0.046 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O12 2.217(5) . ?
Ho1 O13 2.253(4) . ?
Ho1 O6 2.378(5) . ?
Ho1 O3 2.381(4) . ?
Ho1 O7 2.396(4) . ?
Ho1 O2 2.404(5) . ?
Ho1 N2 2.540(5) . ?
Ho1 N5 2.545(5) . ?
Ho2 O1 2.234(4) . ?
Ho2 O34 2.352(4) . ?
Ho2 O33 2.355(5) . ?
Ho2 O11 2.365(4) . ?
Ho2 O10 2.399(5) . ?
Ho2 O20 2.405(4) . ?
Ho2 N8 2.544(6) . ?
Ho2 O1W 2.623(4) . ?
Ho3 O8 2.270(4) . ?
Ho3 O33 2.362(4) . ?
Ho3 O14 2.369(4) . ?
Ho3 O34 2.368(4) . ?
Ho3 O15 2.385(4) . ?
Ho3 O21 2.405(4) . ?
Ho3 N11 2.539(5) . ?
Ho3 O1W 2.643(4) . ?
Ho3 O36 2.876(6) . ?
Ho4 O42 2.303(4) . ?
Ho4 O36 2.328(4) . ?
Ho4 O41 2.340(4) . ?
Ho4 O35 2.364(5) . ?
Ho4 O33 2.383(4) . ?
Ho4 O37 2.399(4) . ?
Ho4 O16 2.449(4) . ?
Ho4 O20 2.453(4) . ?
Ho5 O39 2.301(4) . ?
Ho5 O40 2.336(5) . ?
Ho5 O36 2.342(5) . ?
Ho5 O38 2.366(4) . ?
Ho5 O35 2.376(4) . ?
Ho5 O34 2.387(4) . ?
Ho5 O9 2.466(5) . ?
Ho5 O21 2.483(4) . ?
Ho6 O25 2.242(4) . ?
Ho6 O37 2.354(4) . ?
Ho6 O38 2.382(4) . ?
Ho6 O18 2.383(5) . ?
Ho6 O9 2.392(4) . ?
Ho6 O19 2.423(5) . ?
Ho6 N14 2.578(6) . ?
Ho6 O2W 2.651(4) . ?
Ho6 O35 2.735(5) . ?
Ho7 O29 2.262(4) . ?
Ho7 O38 2.358(4) . ?
Ho7 O23 2.369(4) . ?
Ho7 O37 2.373(4) . ?
Ho7 O16 2.405(4) . ?
Ho7 O22 2.411(4) . ?
Ho7 N17 2.551(5) . ?
Ho7 O2W 2.646(5) . ?
Ho8 O24 2.232(4) . ?
Ho8 O17 2.242(5) . ?
Ho8 O27 2.355(5) . ?
Ho8 O31 2.369(5) . ?
Ho8 O26 2.408(5) . ?
Ho8 O30 2.424(5) . ?
Ho8 N20 2.537(6) . ?
Ho8 N23 2.546(6) . ?
C1 O1 1.298(8) . ?
C1 C2 1.393(10) . ?
C1 C6 1.444(10) . ?
C2 C3 1.355(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(10) . ?
C5 H5 0.9500 . ?
C6 N1 1.416(7) . ?
C7 C8 1.541(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.316(7) . ?
C8 C9 1.405(10) . ?
C9 C10 1.416(10) . ?
C9 H9 0.9500 . ?
C10 O2 1.266(6) . ?
C10 C11 1.502(10) . ?
C11 N2 1.349(7) . ?
C11 C12 1.432(9) . ?
C12 C13 1.408(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(9) . ?
C14 H14 0.9500 . ?
C15 N2 1.311(7) . ?
C15 C16 1.524(10) . ?
C16 O3 1.302(7) . ?
C16 C17 1.361(10) . ?
C17 C18 1.411(10) . ?
C17 H17 0.9500 . ?
C18 N3 1.307(7) . ?
C18 C19 1.498(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.355(11) . ?
C20 C25 1.411(11) . ?
C20 N3 1.438(8) . ?
C21 C22 1.442(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.344(11) . ?
C24 H24 0.9500 . ?
C25 O4 1.340(8) . ?
C26 O5 1.380(9) . ?
C26 C31 1.407(11) . ?
C26 C27 1.415(12) . ?
C27 C28 1.360(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.416(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.419(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.340(11) . ?
C30 H30 0.9500 . ?
C31 N4 1.421(8) . ?
C32 C33 1.472(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N4 1.305(8) . ?
C33 C34 1.451(10) . ?
C34 C35 1.363(10) . ?
C34 H34 0.9500 . ?
C35 O6 1.301(7) . ?
C35 C36 1.504(10) . ?
C36 N5 1.339(7) . ?
C36 C37 1.352(9) . ?
C37 C38 1.375(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.405(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(9) . ?
C39 H39 0.9500 . ?
C40 N5 1.355(7) . ?
C40 C41 1.482(10) . ?
C41 O7 1.280(7) . ?
C41 C42 1.384(10) . ?
C42 C43 1.414(10) . ?
C42 H42 0.9500 . ?
C43 N6 1.303(8) . ?
C43 C44 1.479(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.392(11) . ?
C45 N6 1.407(8) . ?
C45 C50 1.436(10) . ?
C46 C47 1.384(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.403(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.363(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.397(9) . ?
C49 H49 0.9500 . ?
C50 O8 1.313(6) . ?
C51 O9 1.343(7) . ?
C51 C56 1.386(10) . ?
C51 C52 1.437(10) . ?
C52 C53 1.365(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.350(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(10) . ?
C55 H55 0.9500 . ?
C56 N7 1.447(7) . ?
C57 C58 1.530(11) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 N7 1.321(8) . ?
C58 C59 1.366(10) . ?
C59 C60 1.375(10) . ?
C59 H59 0.9500 . ?
C60 O10 1.310(8) . ?
C60 C61 1.520(10) . ?
C61 N8 1.313(7) . ?
C61 C62 1.417(9) . ?
C62 C63 1.385(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.401(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(10) . ?
C64 H64 0.9500 . ?
C65 N8 1.359(7) . ?
C65 C66 1.485(10) . ?
C66 O11 1.291(7) . ?
C66 C67 1.407(9) . ?
C67 C68 1.403(10) . ?
C67 H67 0.9500 . ?
C68 N9 1.301(7) . ?
C68 C69 1.496(10) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.374(11) . ?
C70 C75 1.412(10) . ?
C70 N9 1.452(8) . ?
C71 C72 1.386(12) . ?
C71 H71 0.9500 . ?
C72 C73 1.408(12) . ?
C72 H72 0.9500 . ?
C73 C74 1.357(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.398(10) . ?
C74 H74 0.9500 . ?
C75 O12 1.355(7) . ?
C76 O13 1.325(7) . ?
C76 C77 1.413(10) . ?
C76 C81 1.419(10) . ?
C77 C78 1.336(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.398(10) . ?
C78 H78 0.9500 . ?
C79 C80 1.351(11) . ?
C79 H79 0.9500 . ?
C80 C81 1.398(10) . ?
C80 H80 0.9500 . ?
C81 N10 1.415(7) . ?
C82 C83 1.492(9) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 N10 1.338(7) . ?
C83 C84 1.364(9) . ?
C84 C85 1.419(9) . ?
C84 H84 0.9500 . ?
C85 O14 1.260(7) . ?
C85 C86 1.497(9) . ?
C86 N11 1.341(7) . ?
C86 C87 1.403(9) . ?
C87 C88 1.387(11) . ?
C87 H87 0.9500 . ?
C88 C89 1.387(11) . ?
C88 H88 0.9500 . ?
C89 C90 1.388(10) . ?
C89 H89 0.9500 . ?
C90 N11 1.330(7) . ?
C90 C91 1.491(10) . ?
C91 C92 1.331(9) . ?
C91 O15 1.352(7) . ?
C92 C93 1.371(10) . ?
C92 H92 0.9500 . ?
C93 N12 1.395(7) . ?
C93 C94 1.513(9) . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 H94A 0.9800 . ?
C95 C100 1.385(10) . ?
C95 C96 1.414(10) . ?
C95 N12 1.422(7) . ?
C96 C97 1.358(10) . ?
C96 H96 0.9319 . ?
C97 C98 1.429(11) . ?
C97 H97 0.9500 . ?
C98 C99 1.409(10) . ?
C98 H98 0.9500 . ?
C99 C100 1.393(10) . ?
C99 H99 0.9500 . ?
C100 O16 1.368(6) . ?
C101 O17 1.345(7) . ?
C101 C102 1.398(11) . ?
C101 C106 1.401(10) . ?
C102 C103 1.342(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.385(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.381(12) . ?
C104 H104 0.9500 . ?
C105 C106 1.368(11) . ?
C105 H105 0.9500 . ?
C106 N13 1.365(8) . ?
C107 C108 1.483(10) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 N13 1.367(8) . ?
C108 C109 1.411(11) . ?
C109 C110 1.404(10) . ?
C109 H109 0.9500 . ?
C110 O18 1.309(7) . ?
C110 C111 1.474(10) . ?
C111 N14 1.327(7) . ?
C111 C112 1.410(11) . ?
C112 C113 1.378(11) . ?
C112 H112 0.9500 . ?
C113 C114 1.393(12) . ?
C113 H113 0.9500 . ?
C114 C115 1.410(11) . ?
C114 H114 0.9500 . ?
C115 N14 1.319(7) . ?
C115 C116 1.516(10) . ?
C116 O19 1.259(7) . ?
C116 C117 1.397(9) . ?
C117 C118 1.395(11) . ?
C117 H117 0.9500 . ?
C118 N15 1.346(8) . ?
C118 C119 1.469(10) . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C120 C121 1.343(9) . ?
C120 C125 1.400(10) . ?
C120 N15 1.401(7) . ?
C121 C122 1.377(11) . ?
C121 H121 0.9500 . ?
C122 C123 1.390(10) . ?
C122 H122 0.9500 . ?
C123 C124 1.385(10) . ?
C123 H123 0.9500 . ?
C124 C125 1.430(10) . ?
C124 H124 0.9500 . ?
C125 O20 1.354(7) . ?
C126 O21 1.346(7) . ?
C126 C127 1.355(9) . ?
C126 C131 1.451(9) . ?
C127 C128 1.392(9) . ?
C127 H127 0.9500 . ?
C128 C129 1.402(10) . ?
C128 H128 0.9500 . ?
C129 C130 1.360(10) . ?
C129 H129 0.9500 . ?
C130 C131 1.374(9) . ?
C130 H130 0.9500 . ?
C131 N16 1.431(7) . ?
C132 C133 1.493(9) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 N16 1.344(7) . ?
C133 C134 1.379(9) . ?
C134 C135 1.386(9) . ?
C134 H134 0.9500 . ?
C135 O22 1.283(6) . ?
C135 C136 1.502(3) . ?
C136 N17 1.335(7) . ?
C136 C137 1.385(9) . ?
C137 C138 1.393(10) . ?
C137 H137 0.9500 . ?
C138 C139 1.383(11) . ?
C138 H138 0.9500 . ?
C139 C140 1.380(9) . ?
C139 H139 0.9500 . ?
C140 N17 1.338(6) . ?
C140 C141 1.508(10) . ?
C141 O23 1.269(7) . ?
C141 C142 1.414(9) . ?
C142 C143 1.389(10) . ?
C142 H142 0.9500 . ?
C143 N18 1.294(7) . ?
C143 C144 1.522(9) . ?
C144 H14A 0.9800 . ?
C144 H14B 0.9800 . ?
C144 H14C 0.9800 . ?
C145 C146 1.378(9) . ?
C145 N18 1.398(7) . ?
C145 C150 1.424(10) . ?
C146 C147 1.428(11) . ?
C146 H146 0.9500 . ?
C147 C148 1.391(11) . ?
C147 H147 0.9500 . ?
C148 C149 1.394(10) . ?
C148 H148 0.9500 . ?
C149 C150 1.426(10) . ?
C149 H149 0.9500 . ?
C150 O24 1.290(7) . ?
C151 O25 1.301(8) . ?
C151 C152 1.403(10) . ?
C151 C156 1.478(10) . ?
C152 C153 1.351(10) . ?
C152 H152 0.9500 . ?
C153 C154 1.373(12) . ?
C153 H153 0.9500 . ?
C154 C155 1.393(11) . ?
C154 H154 0.9500 . ?
C155 C156 1.383(10) . ?
C155 H155 0.9500 . ?
C156 N19 1.442(8) . ?
C157 C158 1.519(11) . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C158 N19 1.292(8) . ?
C158 C159 1.357(10) . ?
C159 C160 1.392(11) . ?
C159 H159 0.9500 . ?
C160 O26 1.312(8) . ?
C160 C161 1.470(11) . ?
C161 N20 1.380(8) . ?
C161 C162 1.382(10) . ?
C162 C163 1.386(11) . ?
C162 H162 0.9500 . ?
C163 C164 1.393(12) . ?
C163 H163 0.9500 . ?
C164 C165 1.413(11) . ?
C164 H164 0.9500 . ?
C165 N20 1.347(8) . ?
C165 C166 1.483(11) . ?
C166 O27 1.289(8) . ?
C166 C167 1.406(11) . ?
C167 C168 1.406(12) . ?
C167 H167 0.9500 . ?
C168 N21 1.302(9) . ?
C168 C169 1.546(10) . ?
C169 H16A 0.9800 . ?
C169 H16B 0.9800 . ?
C169 H16C 0.9800 . ?
C170 C171 1.395(12) . ?
C170 N21 1.407(10) . ?
C170 C175 1.452(13) . ?
C171 C172 1.357(13) . ?
C171 H171 0.9500 . ?
C172 C173 1.406(14) . ?
C172 H172 0.9500 . ?
C173 C174 1.349(14) . ?
C173 H173 0.9500 . ?
C174 C175 1.350(14) . ?
C174 H174 0.9500 . ?
C175 O28 1.332(11) . ?
C176 O29 1.317(7) . ?
C176 C177 1.386(9) . ?
C176 C181 1.434(10) . ?
C177 C178 1.342(10) . ?
C177 H177 0.9500 . ?
C178 C179 1.391(11) . ?
C178 H178 0.9500 . ?
C179 C180 1.412(11) . ?
C179 H179 0.9500 . ?
C180 C181 1.341(10) . ?
C180 H180 0.9500 . ?
C181 N22 1.409(7) . ?
C182 C183 1.491(10) . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C183 N22 1.310(7) . ?
C183 C184 1.398(10) . ?
C184 C185 1.395(11) . ?
C184 H184 0.9500 . ?
C185 O30 1.287(8) . ?
C185 C186 1.507(10) . ?
C186 C187 1.371(10) . ?
C186 N23 1.385(8) . ?
C187 C188 1.391(12) . ?
C187 H187 0.9500 . ?
C188 C189 1.390(11) . ?
C188 H188 0.9500 . ?
C189 C190 1.371(10) . ?
C189 H189 0.9500 . ?
C190 N23 1.324(7) . ?
C190 C191 1.490(11) . ?
C191 O31 1.298(8) . ?
C191 C192 1.441(11) . ?
C192 C193 1.438(11) . ?
C192 H192 0.9500 . ?
C193 N24 1.289(9) . ?
C193 C194 1.563(11) . ?
C194 H19D 0.9800 . ?
C194 H19E 0.9800 . ?
C194 H19F 0.9800 . ?
C195 C200 1.347(15) . ?
C195 C196 1.390(15) . ?
C195 N24 1.429(12) . ?
C196 C197 1.394(16) . ?
C196 H196 0.9500 . ?
C197 C198 1.333(16) . ?
C197 H197 0.9500 . ?
C198 C199 1.437(18) . ?
C198 H198 0.9500 . ?
C199 C200 1.456(18) . ?
C199 H199 0.9500 . ?
C200 O32 1.290(16) . ?
C201 C202 1.575(10) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 O39 1.252(8) . ?
C202 C203 1.432(10) . ?
C203 C204 1.368(10) . ?
C203 H203 0.9500 . ?
C204 O40 1.279(8) . ?
C204 C205 1.505(10) . ?
C205 H20D 0.9800 . ?
C205 H20E 0.9800 . ?
C205 H20F 0.9800 . ?
C206 C207 1.523(10) . ?
C206 H20G 0.9800 . ?
C206 H20H 0.9800 . ?
C206 H20I 0.9800 . ?
C207 O41 1.274(8) . ?
C207 C208 1.393(10) . ?
C208 C209 1.382(10) . ?
C208 H208 0.9500 . ?
C209 O42 1.267(8) . ?
C209 C210 1.533(10) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
Cl1 O46 1.287(7) . ?
Cl1 O43 1.367(6) . ?
Cl1 O44 1.377(6) . ?
Cl1 O45 1.545(8) . ?
Cl2 O49 1.397(5) . ?
Cl2 O50 1.411(5) . ?
Cl2 O48 1.416(6) . ?
Cl2 O47 1.456(6) . ?
Cl3 O51 1.394(7) . ?
Cl3 O54 1.409(8) . ?
Cl3 O53 1.460(7) . ?
Cl3 O52 1.562(8) . ?
Cl4 O58 1.543(7) . ?
Cl4 O56 1.552(8) . ?
Cl4 O55 1.630(8) . ?
Cl4 O57 1.749(8) . ?
N1 H1 0.8800 . ?
N3 H3A 0.9326 . ?
N4 H4A 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7 0.8800 . ?
N9 H9A 0.8800 . ?
N10 H10 0.8800 . ?
N12 H12A 0.8800 . ?
N13 H13D 0.8800 . ?
N15 H15 0.8800 . ?
N16 H16 0.8800 . ?
N18 H18 0.8800 . ?
N19 H19 0.8800 . ?
N21 H21D 0.8800 . ?
N22 H22A 0.8800 . ?
N24 H24A 0.9334 . ?
O4 H4X 0.9908 . ?
O5 H5D 0.9915 . ?
O28 H28X 0.9790 . ?
O32 H32G 0.9898 . ?
O33 H33 1.0000 . ?
O34 H34A 1.0000 . ?
O35 H35X 0.8500 . ?
O36 H36X 0.8499 . ?
O37 H37X 0.9973 . ?
O38 H38A 1.0000 . ?
O1W H1A 0.9900 . ?
O1W H1B 0.9900 . ?
O2W H2A 0.9884 . ?
O2W H2B 0.9956 . ?

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
O12 Ho1 O13 107.27(16) . . ?
O12 Ho1 O6 153.84(17) . . ?
O13 Ho1 O6 90.50(16) . . ?
O12 Ho1 O3 84.49(17) . . ?
O13 Ho1 O3 156.08(16) . . ?
O6 Ho1 O3 86.53(16) . . ?
O12 Ho1 O7 76.11(17) . . ?
O13 Ho1 O7 82.68(16) . . ?
O6 Ho1 O7 126.28(16) . . ?
O3 Ho1 O7 80.04(16) . . ?
O12 Ho1 O2 86.02(17) . . ?
O13 Ho1 O2 75.07(16) . . ?
O6 Ho1 O2 80.09(16) . . ?
O3 Ho1 O2 127.48(15) . . ?
O7 Ho1 O2 145.84(15) . . ?
O12 Ho1 N2 81.60(17) . . ?
O13 Ho1 N2 137.13(17) . . ?
O6 Ho1 N2 72.38(16) . . ?
O3 Ho1 N2 63.94(17) . . ?
O7 Ho1 N2 139.14(16) . . ?
O2 Ho1 N2 63.58(17) . . ?
O12 Ho1 N5 137.88(18) . . ?
O13 Ho1 N5 79.22(16) . . ?
O6 Ho1 N5 63.11(17) . . ?
O3 Ho1 N5 78.28(16) . . ?
O7 Ho1 N5 63.26(17) . . ?
O2 Ho1 N5 134.48(17) . . ?
N2 Ho1 N5 122.42(17) . . ?
O1 Ho2 O34 81.12(15) . . ?
O1 Ho2 O33 133.96(16) . . ?
O34 Ho2 O33 70.08(14) . . ?
O1 Ho2 O11 90.85(16) . . ?
O34 Ho2 O11 139.20(16) . . ?
O33 Ho2 O11 88.57(15) . . ?
O1 Ho2 O10 78.63(16) . . ?
O34 Ho2 O10 91.33(15) . . ?
O33 Ho2 O10 135.14(15) . . ?
O11 Ho2 O10 126.37(15) . . ?
O1 Ho2 O20 153.08(16) . . ?
O34 Ho2 O20 119.53(14) . . ?
O33 Ho2 O20 72.42(15) . . ?
O11 Ho2 O20 83.65(15) . . ?
O10 Ho2 O20 83.51(15) . . ?
O1 Ho2 N8 78.26(17) . . ?
O34 Ho2 N8 149.63(17) . . ?
O33 Ho2 N8 139.49(16) . . ?
O11 Ho2 N8 63.43(17) . . ?
O10 Ho2 N8 62.93(16) . . ?
O20 Ho2 N8 75.70(16) . . ?
O1 Ho2 O1W 69.18(15) . . ?
O34 Ho2 O1W 66.30(14) . . ?
O33 Ho2 O1W 66.62(14) . . ?
O11 Ho2 O1W 73.42(15) . . ?
O10 Ho2 O1W 142.84(15) . . ?
O20 Ho2 O1W 132.96(15) . . ?
N8 Ho2 O1W 124.70(16) . . ?
O8 Ho3 O33 81.58(15) . . ?
O8 Ho3 O14 89.41(15) . . ?
O33 Ho3 O14 137.65(15) . . ?
O8 Ho3 O34 134.01(15) . . ?
O33 Ho3 O34 69.69(15) . . ?
O14 Ho3 O34 88.69(15) . . ?
O8 Ho3 O15 78.98(15) . . ?
O33 Ho3 O15 92.36(15) . . ?
O14 Ho3 O15 126.48(14) . . ?
O34 Ho3 O15 135.31(15) . . ?
O8 Ho3 O21 152.26(15) . . ?
O33 Ho3 O21 121.00(15) . . ?
O14 Ho3 O21 83.48(15) . . ?
O34 Ho3 O21 72.79(14) . . ?
O15 Ho3 O21 83.82(15) . . ?
O8 Ho3 N11 77.60(16) . . ?
O33 Ho3 N11 150.25(16) . . ?
O14 Ho3 N11 63.44(15) . . ?
O34 Ho3 N11 139.51(16) . . ?
O15 Ho3 N11 63.04(15) . . ?
O21 Ho3 N11 75.23(16) . . ?
O8 Ho3 O1W 70.07(15) . . ?
O33 Ho3 O1W 66.16(14) . . ?
O14 Ho3 O1W 71.84(14) . . ?
O34 Ho3 O1W 65.75(14) . . ?
O15 Ho3 O1W 144.19(14) . . ?
O21 Ho3 O1W 131.50(14) . . ?
N11 Ho3 O1W 124.19(15) . . ?
O8 Ho3 O36 126.36(14) . . ?
O33 Ho3 O36 63.61(14) . . ?
O14 Ho3 O36 143.71(14) . . ?
O34 Ho3 O36 71.29(14) . . ?
O15 Ho3 O36 64.12(14) . . ?
O21 Ho3 O36 62.07(14) . . ?
N11 Ho3 O36 113.71(15) . . ?
O1W Ho3 O36 122.09(13) . . ?
O42 Ho4 O36 153.34(18) . . ?
O42 Ho4 O41 74.67(16) . . ?
O36 Ho4 O41 113.28(17) . . ?
O42 Ho4 O35 117.37(16) . . ?
O36 Ho4 O35 67.94(16) . . ?
O41 Ho4 O35 152.52(17) . . ?
O42 Ho4 O33 132.41(15) . . ?
O36 Ho4 O33 72.78(17) . . ?
O41 Ho4 O33 71.67(15) . . ?
O35 Ho4 O33 83.31(16) . . ?
O42 Ho4 O37 75.54(15) . . ?
O36 Ho4 O37 82.87(17) . . ?
O41 Ho4 O37 136.90(15) . . ?
O35 Ho4 O37 70.18(16) . . ?
O33 Ho4 O37 149.31(14) . . ?
O42 Ho4 O16 88.90(15) . . ?
O36 Ho4 O16 69.28(16) . . ?
O41 Ho4 O16 77.51(15) . . ?
O35 Ho4 O16 124.82(15) . . ?
O33 Ho4 O16 114.90(15) . . ?
O37 Ho4 O16 71.48(14) . . ?
O42 Ho4 O20 77.72(15) . . ?
O36 Ho4 O20 125.41(16) . . ?
O41 Ho4 O20 92.26(15) . . ?
O35 Ho4 O20 68.41(15) . . ?
O33 Ho4 O20 71.10(15) . . ?
O37 Ho4 O20 110.91(14) . . ?
O16 Ho4 O20 164.99(14) . . ?
O39 Ho5 O40 74.83(16) . . ?
O39 Ho5 O36 150.24(18) . . ?
O40 Ho5 O36 116.79(16) . . ?
O39 Ho5 O38 136.31(16) . . ?
O40 Ho5 O38 74.31(15) . . ?
O36 Ho5 O38 72.68(18) . . ?
O39 Ho5 O35 117.10(16) . . ?
O40 Ho5 O35 150.10(17) . . ?
O36 Ho5 O35 67.51(16) . . ?
O38 Ho5 O35 79.64(16) . . ?
O39 Ho5 O34 72.86(15) . . ?
O40 Ho5 O34 135.55(16) . . ?
O36 Ho5 O34 81.38(17) . . ?
O38 Ho5 O34 148.14(15) . . ?
O35 Ho5 O34 73.44(16) . . ?
O39 Ho5 O9 78.30(16) . . ?
O40 Ho5 O9 89.65(16) . . ?
O36 Ho5 O9 126.45(16) . . ?
O38 Ho5 O9 71.37(15) . . ?
O35 Ho5 O9 68.03(16) . . ?
O34 Ho5 O9 112.40(15) . . ?
O39 Ho5 O21 87.90(16) . . ?
O40 Ho5 O21 78.08(16) . . ?
O36 Ho5 O21 69.49(16) . . ?
O38 Ho5 O21 114.75(15) . . ?
O35 Ho5 O21 127.15(16) . . ?
O34 Ho5 O21 71.07(14) . . ?
O9 Ho5 O21 163.59(14) . . ?
O25 Ho6 O37 79.80(16) . . ?
O25 Ho6 O38 133.54(15) . . ?
O37 Ho6 O38 70.21(14) . . ?
O25 Ho6 O18 91.34(16) . . ?
O37 Ho6 O18 137.28(15) . . ?
O38 Ho6 O18 87.74(16) . . ?
O25 Ho6 O9 153.06(16) . . ?
O37 Ho6 O9 122.53(15) . . ?
O38 Ho6 O9 72.41(15) . . ?
O18 Ho6 O9 81.46(14) . . ?
O25 Ho6 O19 78.23(16) . . ?
O37 Ho6 O19 93.72(15) . . ?
O38 Ho6 O19 136.68(15) . . ?
O18 Ho6 O19 125.49(16) . . ?
O9 Ho6 O19 84.91(15) . . ?
O25 Ho6 N14 78.09(17) . . ?
O37 Ho6 N14 150.43(16) . . ?
O38 Ho6 N14 139.14(16) . . ?
O18 Ho6 N14 62.80(17) . . ?
O9 Ho6 N14 75.53(16) . . ?
O19 Ho6 N14 62.69(16) . . ?
O25 Ho6 O2W 70.06(15) . . ?
O37 Ho6 O2W 66.34(14) . . ?
O38 Ho6 O2W 65.74(14) . . ?
O18 Ho6 O2W 71.33(14) . . ?
O9 Ho6 O2W 130.16(14) . . ?
O19 Ho6 O2W 144.77(14) . . ?
N14 Ho6 O2W 122.53(16) . . ?
O25 Ho6 O35 124.78(14) . . ?
O37 Ho6 O35 64.59(14) . . ?
O38 Ho6 O35 72.44(14) . . ?
O18 Ho6 O35 143.30(13) . . ?
O9 Ho6 O35 63.41(14) . . ?
O19 Ho6 O35 64.40(14) . . ?
N14 Ho6 O35 114.11(16) . . ?
O2W Ho6 O35 123.36(14) . . ?
O29 Ho7 O38 80.51(16) . . ?
O29 Ho7 O23 90.02(15) . . ?
O38 Ho7 O23 138.42(16) . . ?
O29 Ho7 O37 133.25(16) . . ?
O38 Ho7 O37 70.30(15) . . ?
O23 Ho7 O37 88.60(15) . . ?
O29 Ho7 O16 153.66(16) . . ?
O38 Ho7 O16 119.07(15) . . ?
O23 Ho7 O16 85.60(15) . . ?
O37 Ho7 O16 72.68(15) . . ?
O29 Ho7 O22 79.33(15) . . ?
O38 Ho7 O22 91.39(15) . . ?
O23 Ho7 O22 126.69(15) . . ?
O37 Ho7 O22 135.17(14) . . ?
O16 Ho7 O22 82.56(15) . . ?
O29 Ho7 N17 79.74(17) . . ?
O38 Ho7 N17 150.47(16) . . ?
O23 Ho7 N17 63.23(16) . . ?
O37 Ho7 N17 138.42(15) . . ?
O16 Ho7 N17 75.10(16) . . ?
O22 Ho7 N17 63.49(15) . . ?
O29 Ho7 O2W 68.89(15) . . ?
O38 Ho7 O2W 66.14(15) . . ?
O23 Ho7 O2W 72.65(15) . . ?
O37 Ho7 O2W 66.18(14) . . ?
O16 Ho7 O2W 133.34(14) . . ?
O22 Ho7 O2W 143.25(14) . . ?
N17 Ho7 O2W 125.07(16) . . ?
O24 Ho8 O17 107.79(17) . . ?
O24 Ho8 O27 154.83(18) . . ?
O17 Ho8 O27 86.33(17) . . ?
O24 Ho8 O31 85.63(17) . . ?
O17 Ho8 O31 157.28(18) . . ?
O27 Ho8 O31 88.51(18) . . ?
O24 Ho8 O26 75.19(17) . . ?
O17 Ho8 O26 87.23(17) . . ?
O27 Ho8 O26 127.42(18) . . ?
O31 Ho8 O26 78.42(18) . . ?
O24 Ho8 O30 83.65(17) . . ?
O17 Ho8 O30 73.93(17) . . ?
O27 Ho8 O30 80.39(18) . . ?
O31 Ho8 O30 126.89(17) . . ?
O26 Ho8 O30 145.83(17) . . ?
O24 Ho8 N20 137.21(19) . . ?
O17 Ho8 N20 79.55(19) . . ?
O27 Ho8 N20 64.60(19) . . ?
O31 Ho8 N20 78.25(19) . . ?
O26 Ho8 N20 62.90(18) . . ?
O30 Ho8 N20 137.07(19) . . ?
O24 Ho8 N23 80.28(17) . . ?
O17 Ho8 N23 135.43(19) . . ?
O27 Ho8 N23 75.20(18) . . ?
O31 Ho8 N23 63.64(19) . . ?
O26 Ho8 N23 135.99(18) . . ?
O30 Ho8 N23 63.30(18) . . ?
N20 Ho8 N23 124.55(19) . . ?
O1 C1 C2 126.1(6) . . ?
O1 C1 C6 118.2(6) . . ?
C2 C1 C6 115.8(7) . . ?
C3 C2 C1 122.1(7) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 123.0(8) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 117.5(8) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
C4 C5 C6 119.7(8) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 N1 123.9(6) . . ?
C5 C6 C1 122.0(7) . . ?
N1 C6 C1 114.0(6) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 122.8(6) . . ?
N1 C8 C7 119.4(6) . . ?
C9 C8 C7 117.8(7) . . ?
C8 C9 C10 120.2(7) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
O2 C10 C9 125.3(6) . . ?
O2 C10 C11 113.8(6) . . ?
C9 C10 C11 120.8(6) . . ?
N2 C11 C12 119.6(6) . . ?
N2 C11 C10 115.5(5) . . ?
C12 C11 C10 124.9(6) . . ?
C13 C12 C11 117.5(7) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C14 C13 C12 120.5(7) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 117.6(7) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
N2 C15 C14 123.0(6) . . ?
N2 C15 C16 114.4(5) . . ?
C14 C15 C16 122.7(7) . . ?
O3 C16 C17 121.1(7) . . ?
O3 C16 C15 114.5(6) . . ?
C17 C16 C15 124.4(7) . . ?
C16 C17 C18 127.1(7) . . ?
C16 C17 H17 116.4 . . ?
C18 C17 H17 116.4 . . ?
N3 C18 C17 119.1(6) . . ?
N3 C18 C19 120.0(6) . . ?
C17 C18 C19 120.9(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.3(8) . . ?
C21 C20 N3 121.7(7) . . ?
C25 C20 N3 117.7(7) . . ?
C20 C21 C22 119.6(8) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 119.7(8) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 117.8(8) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 H23 121.1 . . ?
C25 C24 C23 123.3(8) . . ?
C25 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
O4 C25 C24 124.7(8) . . ?
O4 C25 C20 116.2(7) . . ?
C24 C25 C20 119.0(8) . . ?
O5 C26 C31 117.2(7) . . ?
O5 C26 C27 121.7(8) . . ?
C31 C26 C27 121.1(8) . . ?
C28 C27 C26 117.8(10) . . ?
C28 C27 H27 121.1 . . ?
C26 C27 H27 121.1 . . ?
C27 C28 C29 120.2(9) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 121.6(9) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 117.2(9) . . ?
C31 C30 H30 121.4 . . ?
C29 C30 H30 121.4 . . ?
C30 C31 C26 121.9(8) . . ?
C30 C31 N4 116.8(7) . . ?
C26 C31 N4 121.3(7) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C34 119.8(6) . . ?
N4 C33 C32 118.9(7) . . ?
C34 C33 C32 121.4(7) . . ?
C35 C34 C33 124.0(7) . . ?
C35 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
O6 C35 C34 120.9(7) . . ?
O6 C35 C36 116.0(6) . . ?
C34 C35 C36 122.9(6) . . ?
N5 C36 C37 122.0(6) . . ?
N5 C36 C35 112.1(5) . . ?
C37 C36 C35 125.6(7) . . ?
C36 C37 C38 120.2(7) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 118.4(7) . . ?
C37 C38 H38 120.8 . . ?
C39 C38 H38 120.8 . . ?
C40 C39 C38 119.0(7) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
N5 C40 C39 120.7(6) . . ?
N5 C40 C41 114.7(5) . . ?
C39 C40 C41 124.6(7) . . ?
O7 C41 C42 121.1(7) . . ?
O7 C41 C40 114.8(6) . . ?
C42 C41 C40 124.0(6) . . ?
C41 C42 C43 124.3(7) . . ?
C41 C42 H42 117.8 . . ?
C43 C42 H42 117.8 . . ?
N6 C43 C42 119.5(6) . . ?
N6 C43 C44 122.6(7) . . ?
C42 C43 C44 117.9(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N6 125.0(7) . . ?
C46 C45 C50 120.7(7) . . ?
N6 C45 C50 113.4(6) . . ?
C47 C46 C45 119.0(8) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C48 121.8(8) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C49 C48 C47 117.8(8) . . ?
C49 C48 H48 121.1 . . ?
C47 C48 H48 121.1 . . ?
C48 C49 C50 124.0(8) . . ?
C48 C49 H49 118.0 . . ?
C50 C49 H49 118.0 . . ?
O8 C50 C49 123.6(6) . . ?
O8 C50 C45 120.0(6) . . ?
C49 C50 C45 116.3(7) . . ?
O9 C51 C56 120.2(6) . . ?
O9 C51 C52 122.5(6) . . ?
C56 C51 C52 117.2(7) . . ?
C53 C52 C51 120.6(8) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 119.5(8) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C55 C54 C53 121.5(7) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 119.7(7) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 121.1(7) . . ?
C51 C56 N7 116.2(6) . . ?
C55 C56 N7 122.6(7) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N7 C58 C59 121.9(7) . . ?
N7 C58 C57 118.0(7) . . ?
C59 C58 C57 120.1(7) . . ?
C58 C59 C60 124.4(7) . . ?
C58 C59 H59 117.8 . . ?
C60 C59 H59 117.8 . . ?
O10 C60 C59 126.2(7) . . ?
O10 C60 C61 113.2(6) . . ?
C59 C60 C61 120.5(7) . . ?
N8 C61 C62 124.7(6) . . ?
N8 C61 C60 114.1(6) . . ?
C62 C61 C60 121.3(7) . . ?
C63 C62 C61 116.4(7) . . ?
C63 C62 H62 121.8 . . ?
C61 C62 H62 121.8 . . ?
C62 C63 C64 119.0(7) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C65 C64 C63 120.8(7) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
N8 C65 C64 119.9(7) . . ?
N8 C65 C66 113.5(5) . . ?
C64 C65 C66 126.6(7) . . ?
O11 C66 C67 121.9(7) . . ?
O11 C66 C65 115.5(6) . . ?
C67 C66 C65 122.6(6) . . ?
C68 C67 C66 124.0(7) . . ?
C68 C67 H67 118.0 . . ?
C66 C67 H67 118.0 . . ?
N9 C68 C67 120.7(6) . . ?
N9 C68 C69 119.2(7) . . ?
C67 C68 C69 120.1(6) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C75 122.3(8) . . ?
C71 C70 N9 124.6(7) . . ?
C75 C70 N9 113.1(6) . . ?
C70 C71 C72 119.3(8) . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C71 C72 C73 119.2(8) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 H72 120.4 . . ?
C74 C73 C72 120.9(8) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C73 C74 C75 121.4(8) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
O12 C75 C74 125.0(6) . . ?
O12 C75 C70 118.1(6) . . ?
C74 C75 C70 116.9(7) . . ?
O13 C76 C77 124.4(6) . . ?
O13 C76 C81 118.1(6) . . ?
C77 C76 C81 117.2(6) . . ?
C78 C77 C76 121.8(7) . . ?
C78 C77 H77 119.1 . . ?
C76 C77 H77 119.1 . . ?
C77 C78 C79 119.5(7) . . ?
C77 C78 H78 120.2 . . ?
C79 C78 H78 120.2 . . ?
C80 C79 C78 122.1(7) . . ?
C80 C79 H79 118.9 . . ?
C78 C79 H79 118.9 . . ?
C79 C80 C81 118.9(8) . . ?
C79 C80 H80 120.6 . . ?
C81 C80 H80 120.6 . . ?
C80 C81 N10 124.5(6) . . ?
C80 C81 C76 120.4(7) . . ?
N10 C81 C76 115.0(6) . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N10 C83 C84 119.4(6) . . ?
N10 C83 C82 120.1(6) . . ?
C84 C83 C82 120.5(7) . . ?
C83 C84 C85 125.1(7) . . ?
C83 C84 H84 117.4 . . ?
C85 C84 H84 117.4 . . ?
O14 C85 C84 124.3(6) . . ?
O14 C85 C86 116.8(6) . . ?
C84 C85 C86 118.9(6) . . ?
N11 C86 C87 120.6(6) . . ?
N11 C86 C85 112.7(5) . . ?
C87 C86 C85 126.6(6) . . ?
C88 C87 C86 119.8(7) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
C87 C88 C89 118.3(8) . . ?
C87 C88 H88 120.9 . . ?
C89 C88 H88 120.9 . . ?
C88 C89 C90 119.0(7) . . ?
C88 C89 H89 120.5 . . ?
C90 C89 H89 120.5 . . ?
N11 C90 C89 122.4(6) . . ?
N11 C90 C91 115.8(5) . . ?
C89 C90 C91 121.7(6) . . ?
C92 C91 O15 124.4(6) . . ?
C92 C91 C90 124.4(7) . . ?
O15 C91 C90 111.1(5) . . ?
C91 C92 C93 127.8(7) . . ?
C91 C92 H92 116.1 . . ?
C93 C92 H92 116.1 . . ?
C92 C93 N12 119.7(6) . . ?
C92 C93 C94 118.8(7) . . ?
N12 C93 C94 121.4(6) . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
H94B C94 H94A 109.5 . . ?
H94C C94 H94A 109.5 . . ?
C100 C95 C96 122.8(7) . . ?
C100 C95 N12 117.0(6) . . ?
C96 C95 N12 120.2(7) . . ?
C97 C96 C95 118.4(8) . . ?
C97 C96 H96 116.8 . . ?
C95 C96 H96 124.6 . . ?
C96 C97 C98 120.1(7) . . ?
C96 C97 H97 120.0 . . ?
C98 C97 H97 120.0 . . ?
C99 C98 C97 120.7(7) . . ?
C99 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
C100 C99 C98 118.9(8) . . ?
C100 C99 H99 120.6 . . ?
C98 C99 H99 120.6 . . ?
O16 C100 C95 120.3(6) . . ?
O16 C100 C99 120.6(6) . . ?
C95 C100 C99 119.1(6) . . ?
O17 C101 C102 123.1(7) . . ?
O17 C101 C106 117.7(7) . . ?
C102 C101 C106 119.2(7) . . ?
C103 C102 C101 119.3(8) . . ?
C103 C102 H102 120.4 . . ?
C101 C102 H102 120.4 . . ?
C102 C103 C104 121.9(9) . . ?
C102 C103 H103 119.1 . . ?
C104 C103 H103 119.1 . . ?
C105 C104 C103 119.6(8) . . ?
C105 C104 H104 120.2 . . ?
C103 C104 H104 120.2 . . ?
C106 C105 C104 119.4(9) . . ?
C106 C105 H105 120.3 . . ?
C104 C105 H105 120.3 . . ?
N13 C106 C105 123.3(7) . . ?
N13 C106 C101 116.1(6) . . ?
C105 C106 C101 120.5(8) . . ?
C108 C107 H10A 109.5 . . ?
C108 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C108 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
N13 C108 C109 119.1(6) . . ?
N13 C108 C107 119.3(7) . . ?
C109 C108 C107 121.6(8) . . ?
C110 C109 C108 125.4(8) . . ?
C110 C109 H109 117.3 . . ?
C108 C109 H109 117.3 . . ?
O18 C110 C109 120.9(7) . . ?
O18 C110 C111 117.4(6) . . ?
C109 C110 C111 121.6(7) . . ?
N14 C111 C112 122.4(7) . . ?
N14 C111 C110 112.7(6) . . ?
C112 C111 C110 124.9(7) . . ?
C113 C112 C111 119.5(8) . . ?
C113 C112 H112 120.3 . . ?
C111 C112 H112 120.3 . . ?
C112 C113 C114 117.4(8) . . ?
C112 C113 H113 121.3 . . ?
C114 C113 H113 121.3 . . ?
C113 C114 C115 119.4(8) . . ?
C113 C114 H114 120.3 . . ?
C115 C114 H114 120.3 . . ?
N14 C115 C114 122.3(7) . . ?
N14 C115 C116 112.6(6) . . ?
C114 C115 C116 125.1(7) . . ?
O19 C116 C117 124.2(7) . . ?
O19 C116 C115 116.9(6) . . ?
C117 C116 C115 118.9(6) . . ?
C118 C117 C116 124.4(8) . . ?
C118 C117 H117 117.8 . . ?
C116 C117 H117 117.8 . . ?
N15 C118 C117 121.5(6) . . ?
N15 C118 C119 119.8(7) . . ?
C117 C118 C119 118.6(8) . . ?
C118 C119 H11A 109.5 . . ?
C118 C119 H11B 109.5 . . ?
H11A C119 H11B 109.5 . . ?
C118 C119 H11C 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C121 C120 C125 123.2(7) . . ?
C121 C120 N15 123.1(7) . . ?
C125 C120 N15 113.7(5) . . ?
C120 C121 C122 118.8(8) . . ?
C120 C121 H121 120.6 . . ?
C122 C121 H121 120.6 . . ?
C121 C122 C123 121.3(7) . . ?
C121 C122 H122 119.4 . . ?
C123 C122 H122 119.4 . . ?
C124 C123 C122 120.3(8) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C123 C124 C125 118.7(8) . . ?
C123 C124 H124 120.7 . . ?
C125 C124 H124 120.7 . . ?
O20 C125 C120 122.4(6) . . ?
O20 C125 C124 119.9(6) . . ?
C120 C125 C124 117.7(6) . . ?
O21 C126 C127 124.1(6) . . ?
O21 C126 C131 119.0(6) . . ?
C127 C126 C131 117.0(6) . . ?
C126 C127 C128 121.1(7) . . ?
C126 C127 H127 119.5 . . ?
C128 C127 H127 119.5 . . ?
C127 C128 C129 122.2(7) . . ?
C127 C128 H128 118.9 . . ?
C129 C128 H128 118.9 . . ?
C130 C129 C128 116.7(7) . . ?
C130 C129 H129 121.6 . . ?
C128 C129 H129 121.6 . . ?
C129 C130 C131 122.6(7) . . ?
C129 C130 H130 118.7 . . ?
C131 C130 H130 118.7 . . ?
C130 C131 N16 124.3(6) . . ?
C130 C131 C126 120.0(7) . . ?
N16 C131 C126 115.4(5) . . ?
C133 C132 H13A 109.5 . . ?
C133 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C133 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
N16 C133 C134 118.4(6) . . ?
N16 C133 C132 123.4(6) . . ?
C134 C133 C132 118.2(6) . . ?
C133 C134 C135 126.6(6) . . ?
C133 C134 H134 116.7 . . ?
C135 C134 H134 116.7 . . ?
O22 C135 C134 122.3(5) . . ?
O22 C135 C136 115.8(5) . . ?
C134 C135 C136 121.9(6) . . ?
N17 C136 C137 123.3(5) . . ?
N17 C136 C135 114.0(5) . . ?
C137 C136 C135 122.7(6) . . ?
C136 C137 C138 116.7(7) . . ?
C136 C137 H137 121.6 . . ?
C138 C137 H137 121.6 . . ?
C139 C138 C137 120.8(7) . . ?
C139 C138 H138 119.6 . . ?
C137 C138 H138 119.6 . . ?
C140 C139 C138 117.8(7) . . ?
C140 C139 H139 121.1 . . ?
C138 C139 H139 121.1 . . ?
N17 C140 C139 122.6(6) . . ?
N17 C140 C141 110.2(5) . . ?
C139 C140 C141 127.2(6) . . ?
O23 C141 C142 123.3(7) . . ?
O23 C141 C140 118.7(6) . . ?
C142 C141 C140 117.9(6) . . ?
C143 C142 C141 122.8(7) . . ?
C143 C142 H142 118.6 . . ?
C141 C142 H142 118.6 . . ?
N18 C143 C142 121.2(6) . . ?
N18 C143 C144 119.7(6) . . ?
C142 C143 C144 118.9(7) . . ?
C143 C144 H14A 109.5 . . ?
C143 C144 H14B 109.5 . . ?
H14A C144 H14B 109.5 . . ?
C143 C144 H14C 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C146 C145 N18 123.7(7) . . ?
C146 C145 C150 121.6(7) . . ?
N18 C145 C150 114.6(5) . . ?
C145 C146 C147 119.9(8) . . ?
C145 C146 H146 120.0 . . ?
C147 C146 H146 120.0 . . ?
C148 C147 C146 120.4(7) . . ?
C148 C147 H147 119.8 . . ?
C146 C147 H147 119.8 . . ?
C147 C148 C149 118.6(8) . . ?
C147 C148 H148 120.7 . . ?
C149 C148 H148 120.7 . . ?
C148 C149 C150 123.0(7) . . ?
C148 C149 H149 118.5 . . ?
C150 C149 H149 118.5 . . ?
O24 C150 C145 120.6(6) . . ?
O24 C150 C149 123.0(7) . . ?
C145 C150 C149 116.4(7) . . ?
O25 C151 C152 127.6(7) . . ?
O25 C151 C156 118.8(6) . . ?
C152 C151 C156 113.6(7) . . ?
C153 C152 C151 124.1(8) . . ?
C153 C152 H152 117.9 . . ?
C151 C152 H152 117.9 . . ?
C152 C153 C154 119.9(8) . . ?
C152 C153 H153 120.1 . . ?
C154 C153 H153 120.1 . . ?
C153 C154 C155 122.2(8) . . ?
C153 C154 H154 118.9 . . ?
C155 C154 H154 118.9 . . ?
C156 C155 C154 117.5(8) . . ?
C156 C155 H155 121.3 . . ?
C154 C155 H155 121.3 . . ?
C155 C156 N19 124.1(7) . . ?
C155 C156 C151 122.7(7) . . ?
N19 C156 C151 113.2(6) . . ?
C158 C157 H15A 109.5 . . ?
C158 C157 H15B 109.5 . . ?
H15A C157 H15B 109.5 . . ?
C158 C157 H15C 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
N19 C158 C159 122.5(7) . . ?
N19 C158 C157 120.2(7) . . ?
C159 C158 C157 117.4(7) . . ?
C158 C159 C160 124.4(8) . . ?
C158 C159 H159 117.8 . . ?
C160 C159 H159 117.8 . . ?
O26 C160 C159 121.1(7) . . ?
O26 C160 C161 113.7(7) . . ?
C159 C160 C161 125.1(8) . . ?
N20 C161 C162 121.9(7) . . ?
N20 C161 C160 114.3(6) . . ?
C162 C161 C160 123.8(8) . . ?
C161 C162 C163 117.5(9) . . ?
C161 C162 H162 121.2 . . ?
C163 C162 H162 121.2 . . ?
C162 C163 C164 120.8(9) . . ?
C162 C163 H163 119.6 . . ?
C164 C163 H163 119.6 . . ?
C163 C164 C165 119.8(8) . . ?
C163 C164 H164 120.1 . . ?
C165 C164 H164 120.1 . . ?
N20 C165 C164 118.6(8) . . ?
N20 C165 C166 112.2(6) . . ?
C164 C165 C166 128.9(8) . . ?
O27 C166 C167 118.0(8) . . ?
O27 C166 C165 118.4(6) . . ?
C167 C166 C165 123.6(8) . . ?
C166 C167 C168 126.2(8) . . ?
C166 C167 H167 116.9 . . ?
C168 C167 H167 116.9 . . ?
N21 C168 C167 119.6(7) . . ?
N21 C168 C169 121.2(7) . . ?
C167 C168 C169 119.2(8) . . ?
C168 C169 H16A 109.5 . . ?
C168 C169 H16B 109.5 . . ?
H16A C169 H16B 109.5 . . ?
C168 C169 H16C 109.5 . . ?
H16A C169 H16C 109.5 . . ?
H16B C169 H16C 109.5 . . ?
C171 C170 N21 124.1(9) . . ?
C171 C170 C175 117.5(10) . . ?
N21 C170 C175 118.2(8) . . ?
C172 C171 C170 122.0(11) . . ?
C172 C171 H171 119.0 . . ?
C170 C171 H171 119.0 . . ?
C171 C172 C173 117.7(10) . . ?
C171 C172 H172 121.2 . . ?
C173 C172 H172 121.2 . . ?
C174 C173 C172 122.9(11) . . ?
C174 C173 H173 118.6 . . ?
C172 C173 H173 118.6 . . ?
C173 C174 C175 120.0(12) . . ?
C173 C174 H174 120.0 . . ?
C175 C174 H174 120.0 . . ?
O28 C175 C174 122.0(10) . . ?
O28 C175 C170 117.9(9) . . ?
C174 C175 C170 119.9(11) . . ?
O29 C176 C177 126.0(6) . . ?
O29 C176 C181 118.0(6) . . ?
C177 C176 C181 116.0(7) . . ?
C178 C177 C176 123.7(8) . . ?
C178 C177 H177 118.1 . . ?
C176 C177 H177 118.1 . . ?
C177 C178 C179 120.6(8) . . ?
C177 C178 H178 119.7 . . ?
C179 C178 H178 119.7 . . ?
C178 C179 C180 116.8(8) . . ?
C178 C179 H179 121.6 . . ?
C180 C179 H179 121.6 . . ?
C181 C180 C179 122.4(8) . . ?
C181 C180 H180 118.8 . . ?
C179 C180 H180 118.8 . . ?
C180 C181 N22 122.9(7) . . ?
C180 C181 C176 119.9(7) . . ?
N22 C181 C176 115.4(6) . . ?
C183 C182 H18A 109.5 . . ?
C183 C182 H18B 109.5 . . ?
H18A C182 H18B 109.5 . . ?
C183 C182 H18C 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
N22 C183 C184 120.6(6) . . ?
N22 C183 C182 122.0(6) . . ?
C184 C183 C182 117.4(7) . . ?
C185 C184 C183 122.1(7) . . ?
C185 C184 H184 118.9 . . ?
C183 C184 H184 118.9 . . ?
O30 C185 C184 123.7(7) . . ?
O30 C185 C186 114.0(7) . . ?
C184 C185 C186 122.0(7) . . ?
C187 C186 N23 120.6(7) . . ?
C187 C186 C185 124.8(8) . . ?
N23 C186 C185 114.5(6) . . ?
C186 C187 C188 118.6(9) . . ?
C186 C187 H187 120.7 . . ?
C188 C187 H187 120.7 . . ?
C189 C188 C187 119.6(8) . . ?
C189 C188 H188 120.2 . . ?
C187 C188 H188 120.2 . . ?
C190 C189 C188 119.6(8) . . ?
C190 C189 H189 120.2 . . ?
C188 C189 H189 120.2 . . ?
N23 C190 C189 121.0(7) . . ?
N23 C190 C191 113.4(6) . . ?
C189 C190 C191 125.6(7) . . ?
O31 C191 C192 121.3(7) . . ?
O31 C191 C190 116.1(6) . . ?
C192 C191 C190 122.5(7) . . ?
C193 C192 C191 125.5(8) . . ?
C193 C192 H192 117.3 . . ?
C191 C192 H192 117.3 . . ?
N24 C193 C192 120.9(7) . . ?
N24 C193 C194 120.7(7) . . ?
C192 C193 C194 118.3(8) . . ?
C193 C194 H19D 109.5 . . ?
C193 C194 H19E 109.5 . . ?
H19D C194 H19E 109.5 . . ?
C193 C194 H19F 109.5 . . ?
H19D C194 H19F 109.5 . . ?
H19E C194 H19F 109.5 . . ?
C200 C195 C196 119.0(13) . . ?
C200 C195 N24 114.3(13) . . ?
C196 C195 N24 126.7(9) . . ?
C195 C196 C197 124.8(13) . . ?
C195 C196 H196 117.6 . . ?
C197 C196 H196 117.6 . . ?
C198 C197 C196 115.1(15) . . ?
C198 C197 H197 122.5 . . ?
C196 C197 H197 122.5 . . ?
C197 C198 C199 125.7(15) . . ?
C197 C198 H198 117.2 . . ?
C199 C198 H198 117.2 . . ?
C198 C199 C200 114.9(13) . . ?
C198 C199 H199 122.6 . . ?
C200 C199 H199 122.6 . . ?
O32 C200 C195 122.3(15) . . ?
O32 C200 C199 117.0(13) . . ?
C195 C200 C199 120.7(15) . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
O39 C202 C203 125.9(6) . . ?
O39 C202 C201 113.0(6) . . ?
C203 C202 C201 121.1(6) . . ?
C204 C203 C202 124.5(6) . . ?
C204 C203 H203 117.8 . . ?
C202 C203 H203 117.8 . . ?
O40 C204 C203 125.0(7) . . ?
O40 C204 C205 115.3(7) . . ?
C203 C204 C205 119.5(7) . . ?
C204 C205 H20D 109.5 . . ?
C204 C205 H20E 109.5 . . ?
H20D C205 H20E 109.5 . . ?
C204 C205 H20F 109.5 . . ?
H20D C205 H20F 109.5 . . ?
H20E C205 H20F 109.5 . . ?
C207 C206 H20G 109.5 . . ?
C207 C206 H20H 109.5 . . ?
H20G C206 H20H 109.5 . . ?
C207 C206 H20I 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
O41 C207 C208 124.3(7) . . ?
O41 C207 C206 114.5(7) . . ?
C208 C207 C206 121.2(7) . . ?
C209 C208 C207 125.6(6) . . ?
C209 C208 H208 117.2 . . ?
C207 C208 H208 117.2 . . ?
O42 C209 C208 125.7(7) . . ?
O42 C209 C210 113.9(7) . . ?
C208 C209 C210 120.5(6) . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
O46 Cl1 O43 121.0(5) . . ?
O46 Cl1 O44 111.3(5) . . ?
O43 Cl1 O44 115.5(4) . . ?
O46 Cl1 O45 108.2(6) . . ?
O43 Cl1 O45 100.6(4) . . ?
O44 Cl1 O45 96.0(4) . . ?
O49 Cl2 O50 111.2(3) . . ?
O49 Cl2 O48 109.2(4) . . ?
O50 Cl2 O48 107.8(4) . . ?
O49 Cl2 O47 113.6(4) . . ?
O50 Cl2 O47 110.3(4) . . ?
O48 Cl2 O47 104.4(4) . . ?
O51 Cl3 O54 108.4(5) . . ?
O51 Cl3 O53 110.5(5) . . ?
O54 Cl3 O53 120.7(5) . . ?
O51 Cl3 O52 109.5(5) . . ?
O54 Cl3 O52 107.8(5) . . ?
O53 Cl3 O52 99.4(5) . . ?
O58 Cl4 O56 113.2(5) . . ?
O58 Cl4 O55 122.2(5) . . ?
O56 Cl4 O55 95.7(6) . . ?
O58 Cl4 O57 99.6(5) . . ?
O56 Cl4 O57 129.3(5) . . ?
O55 Cl4 O57 98.1(5) . . ?
C8 N1 C6 134.4(5) . . ?
C8 N1 H1 112.8 . . ?
C6 N1 H1 112.8 . . ?
C15 N2 C11 121.7(4) . . ?
C15 N2 Ho1 120.2(3) . . ?
C11 N2 Ho1 118.1(3) . . ?
C18 N3 C20 126.5(4) . . ?
C18 N3 H3A 106.5 . . ?
C20 N3 H3A 106.3 . . ?
C33 N4 C31 128.8(5) . . ?
C33 N4 H4A 115.6 . . ?
C31 N4 H4A 115.6 . . ?
C36 N5 C40 119.7(4) . . ?
C36 N5 Ho1 121.1(3) . . ?
C40 N5 Ho1 119.1(3) . . ?
C43 N6 C45 132.1(5) . . ?
C43 N6 H6 113.9 . . ?
C45 N6 H6 113.9 . . ?
C58 N7 C56 134.6(5) . . ?
C58 N7 H7 112.7 . . ?
C56 N7 H7 112.7 . . ?
C61 N8 C65 119.3(4) . . ?
C61 N8 Ho2 121.3(3) . . ?
C65 N8 Ho2 119.4(3) . . ?
C68 N9 C70 132.8(5) . . ?
C68 N9 H9A 113.6 . . ?
C70 N9 H9A 113.6 . . ?
C83 N10 C81 132.4(4) . . ?
C83 N10 H10 113.8 . . ?
C81 N10 H10 113.8 . . ?
C90 N11 C86 119.9(4) . . ?
C90 N11 Ho3 120.4(3) . . ?
C86 N11 Ho3 119.6(3) . . ?
C93 N12 C95 133.4(4) . . ?
C93 N12 H12A 113.3 . . ?
C95 N12 H12A 113.3 . . ?
C106 N13 C108 133.4(5) . . ?
C106 N13 H13D 113.3 . . ?
C108 N13 H13D 113.3 . . ?
C115 N14 C111 118.9(5) . . ?
C115 N14 Ho6 120.5(4) . . ?
C111 N14 Ho6 120.6(3) . . ?
C118 N15 C120 133.2(5) . . ?
C118 N15 H15 113.4 . . ?
C120 N15 H15 113.4 . . ?
C133 N16 C131 127.7(4) . . ?
C133 N16 H16 116.1 . . ?
C131 N16 H16 116.1 . . ?
C136 N17 C140 118.8(4) . . ?
C136 N17 Ho7 119.9(3) . . ?
C140 N17 Ho7 121.1(3) . . ?
C143 N18 C145 133.9(4) . . ?
C143 N18 H18 113.0 . . ?
C145 N18 H18 113.0 . . ?
C158 N19 C156 135.5(5) . . ?
C158 N19 H19 112.3 . . ?
C156 N19 H19 112.3 . . ?
C165 N20 C161 121.2(5) . . ?
C165 N20 Ho8 118.6(4) . . ?
C161 N20 Ho8 120.0(3) . . ?
C168 N21 C170 125.4(5) . . ?
C168 N21 H21D 117.3 . . ?
C170 N21 H21D 117.3 . . ?
C183 N22 C181 130.7(5) . . ?
C183 N22 H22A 114.6 . . ?
C181 N22 H22A 114.6 . . ?
C190 N23 C186 120.5(4) . . ?
C190 N23 Ho8 120.1(4) . . ?
C186 N23 Ho8 119.5(3) . . ?
C193 N24 C195 122.1(6) . . ?
C193 N24 H24A 105.1 . . ?
C195 N24 H24A 106.4 . . ?
C1 O1 Ho2 137.2(3) . . ?
C10 O2 Ho1 126.2(3) . . ?
C16 O3 Ho1 126.0(3) . . ?
C25 O4 H4X 109.0 . . ?
C26 O5 H5D 109.5 . . ?
C35 O6 Ho1 126.7(4) . . ?
C41 O7 Ho1 127.2(3) . . ?
C50 O8 Ho3 137.2(3) . . ?
C51 O9 Ho6 133.0(3) . . ?
C51 O9 Ho5 123.4(3) . . ?
Ho6 O9 Ho5 96.16(15) . . ?
C60 O10 Ho2 126.6(3) . . ?
C66 O11 Ho2 127.5(4) . . ?
C75 O12 Ho1 137.1(3) . . ?
C76 O13 Ho1 132.2(3) . . ?
C85 O14 Ho3 126.9(3) . . ?
C91 O15 Ho3 127.0(3) . . ?
C100 O16 Ho7 131.3(3) . . ?
C100 O16 Ho4 123.6(3) . . ?
Ho7 O16 Ho4 97.25(16) . . ?
C101 O17 Ho8 143.2(3) . . ?
C110 O18 Ho6 125.9(3) . . ?
C116 O19 Ho6 125.3(3) . . ?
C125 O20 Ho2 128.8(3) . . ?
C125 O20 Ho4 125.4(3) . . ?
Ho2 O20 Ho4 97.10(15) . . ?
C126 O21 Ho3 132.7(3) . . ?
C126 O21 Ho5 124.2(3) . . ?
Ho3 O21 Ho5 96.39(14) . . ?
C135 O22 Ho7 125.7(3) . . ?
C141 O23 Ho7 126.0(3) . . ?
C150 O24 Ho8 134.8(3) . . ?
C151 O25 Ho6 135.6(3) . . ?
C160 O26 Ho8 127.3(4) . . ?
C166 O27 Ho8 122.8(4) . . ?
C175 O28 H28X 105.5 . . ?
C176 O29 Ho7 136.4(3) . . ?
C185 O30 Ho8 127.8(4) . . ?
C191 O31 Ho8 125.8(4) . . ?
C200 O32 H32G 114.6 . . ?
Ho2 O33 Ho3 104.35(16) . . ?
Ho2 O33 Ho4 100.46(17) . . ?
Ho3 O33 Ho4 119.49(18) . . ?
Ho2 O33 H33 110.6 . . ?
Ho3 O33 H33 110.6 . . ?
Ho4 O33 H33 110.6 . . ?
Ho2 O34 Ho3 104.28(17) . . ?
Ho2 O34 Ho5 120.56(18) . . ?
Ho3 O34 Ho5 100.05(15) . . ?
Ho2 O34 H34A 110.3 . . ?
Ho3 O34 H34A 110.3 . . ?
Ho5 O34 H34A 110.3 . . ?
Ho4 O35 Ho5 110.96(18) . . ?
Ho4 O35 Ho6 106.29(17) . . ?
Ho5 O35 Ho6 89.75(15) . . ?
Ho4 O35 H35X 124.7 . . ?
Ho5 O35 H35X 117.8 . . ?
Ho6 O35 H35X 98.5 . . ?
Ho4 O36 Ho5 113.54(19) . . ?
Ho4 O36 Ho3 103.44(18) . . ?
Ho5 O36 Ho3 87.97(16) . . ?
Ho4 O36 H36X 124.0 . . ?
Ho5 O36 H36X 117.1 . . ?
Ho3 O36 H36X 100.7 . . ?
Ho6 O37 Ho7 104.45(16) . . ?
Ho6 O37 Ho4 118.56(17) . . ?
Ho7 O37 Ho4 99.52(15) . . ?
Ho6 O37 H37X 105.0 . . ?
Ho7 O37 H37X 114.4 . . ?
Ho4 O37 H37X 114.8 . . ?
Ho7 O38 Ho5 121.41(19) . . ?
Ho7 O38 Ho6 104.05(16) . . ?
Ho5 O38 Ho6 99.16(16) . . ?
Ho7 O38 H38A 110.4 . . ?
Ho5 O38 H38A 110.4 . . ?
Ho6 O38 H38A 110.4 . . ?
C202 O39 Ho5 134.9(5) . . ?
C204 O40 Ho5 134.7(5) . . ?
C207 O41 Ho4 134.6(5) . . ?
C209 O42 Ho4 134.8(5) . . ?
Ho2 O1W Ho3 90.07(13) . . ?
Ho2 O1W H1A 113.6 . . ?
Ho3 O1W H1A 113.6 . . ?
Ho2 O1W H1B 113.6 . . ?
Ho3 O1W H1B 113.7 . . ?
H1A O1W H1B 110.9 . . ?
Ho7 O2W Ho6 89.74(14) . . ?
Ho7 O2W H2A 114.0 . . ?
Ho6 O2W H2A 113.9 . . ?
Ho7 O2W H2B 113.7 . . ?
Ho6 O2W H2B 113.5 . . ?
H2A O2W H2B 110.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -178.6(7) . . . . ?
C6 C1 C2 C3 -0.1(11) . . . . ?
C1 C2 C3 C4 0.3(13) . . . . ?
C2 C3 C4 C5 -0.5(13) . . . . ?
C3 C4 C5 C6 0.5(13) . . . . ?
C4 C5 C6 N1 -175.5(7) . . . . ?
C4 C5 C6 C1 -0.4(12) . . . . ?
O1 C1 C6 C5 178.8(6) . . . . ?
C2 C1 C6 C5 0.2(11) . . . . ?
O1 C1 C6 N1 -5.6(9) . . . . ?
C2 C1 C6 N1 175.8(6) . . . . ?
N1 C8 C9 C10 -5.8(11) . . . . ?
C7 C8 C9 C10 175.3(7) . . . . ?
C8 C9 C10 O2 4.4(11) . . . . ?
C8 C9 C10 C11 -174.1(6) . . . . ?
O2 C10 C11 N2 -12.0(8) . . . . ?
C9 C10 C11 N2 166.7(6) . . . . ?
O2 C10 C11 C12 168.7(6) . . . . ?
C9 C10 C11 C12 -12.6(11) . . . . ?
N2 C11 C12 C13 1.0(10) . . . . ?
C10 C11 C12 C13 -179.8(7) . . . . ?
C11 C12 C13 C14 1.0(11) . . . . ?
C12 C13 C14 C15 -3.0(11) . . . . ?
C13 C14 C15 N2 3.2(11) . . . . ?
C13 C14 C15 C16 -178.0(7) . . . . ?
N2 C15 C16 O3 -6.8(8) . . . . ?
C14 C15 C16 O3 174.3(6) . . . . ?
N2 C15 C16 C17 173.0(6) . . . . ?
C14 C15 C16 C17 -5.9(11) . . . . ?
O3 C16 C17 C18 9.9(12) . . . . ?
C15 C16 C17 C18 -169.9(7) . . . . ?
C16 C17 C18 N3 -4.1(12) . . . . ?
C16 C17 C18 C19 177.1(8) . . . . ?
C25 C20 C21 C22 -4.1(12) . . . . ?
N3 C20 C21 C22 -178.0(7) . . . . ?
C20 C21 C22 C23 2.4(13) . . . . ?
C21 C22 C23 C24 1.8(14) . . . . ?
C22 C23 C24 C25 -4.5(14) . . . . ?
C23 C24 C25 O4 -178.8(7) . . . . ?
C23 C24 C25 C20 2.9(13) . . . . ?
C21 C20 C25 O4 -176.9(7) . . . . ?
N3 C20 C25 O4 -2.7(9) . . . . ?
C21 C20 C25 C24 1.6(12) . . . . ?
N3 C20 C25 C24 175.7(7) . . . . ?
O5 C26 C27 C28 -176.6(7) . . . . ?
C31 C26 C27 C28 1.9(12) . . . . ?
C26 C27 C28 C29 -1.8(13) . . . . ?
C27 C28 C29 C30 -1.1(14) . . . . ?
C28 C29 C30 C31 3.9(13) . . . . ?
C29 C30 C31 C26 -3.8(13) . . . . ?
C29 C30 C31 N4 173.3(7) . . . . ?
O5 C26 C31 C30 179.6(7) . . . . ?
C27 C26 C31 C30 1.0(13) . . . . ?
O5 C26 C31 N4 2.6(10) . . . . ?
C27 C26 C31 N4 -176.0(6) . . . . ?
N4 C33 C34 C35 -1.5(12) . . . . ?
C32 C33 C34 C35 -179.6(8) . . . . ?
C33 C34 C35 O6 -1.9(12) . . . . ?
C33 C34 C35 C36 -178.0(7) . . . . ?
O6 C35 C36 N5 0.7(8) . . . . ?
C34 C35 C36 N5 177.0(6) . . . . ?
O6 C35 C36 C37 174.3(6) . . . . ?
C34 C35 C36 C37 -9.5(12) . . . . ?
N5 C36 C37 C38 -5.0(10) . . . . ?
C35 C36 C37 C38 -177.9(7) . . . . ?
C36 C37 C38 C39 3.0(11) . . . . ?
C37 C38 C39 C40 0.9(11) . . . . ?
C38 C39 C40 N5 -3.1(10) . . . . ?
C38 C39 C40 C41 178.6(7) . . . . ?
N5 C40 C41 O7 -9.8(8) . . . . ?
C39 C40 C41 O7 168.6(6) . . . . ?
N5 C40 C41 C42 167.1(6) . . . . ?
C39 C40 C41 C42 -14.5(12) . . . . ?
O7 C41 C42 C43 4.2(12) . . . . ?
C40 C41 C42 C43 -172.5(7) . . . . ?
C41 C42 C43 N6 -8.8(12) . . . . ?
C41 C42 C43 C44 171.6(8) . . . . ?
N6 C45 C46 C47 -175.5(7) . . . . ?
C50 C45 C46 C47 -6.8(12) . . . . ?
C45 C46 C47 C48 6.1(14) . . . . ?
C46 C47 C48 C49 -1.8(14) . . . . ?
C47 C48 C49 C50 -2.0(13) . . . . ?
C48 C49 C50 O8 -177.3(7) . . . . ?
C48 C49 C50 C45 1.3(11) . . . . ?
C46 C45 C50 O8 -178.1(6) . . . . ?
N6 C45 C50 O8 -8.2(9) . . . . ?
C46 C45 C50 C49 3.2(11) . . . . ?
N6 C45 C50 C49 173.1(6) . . . . ?
O9 C51 C52 C53 179.1(7) . . . . ?
C56 C51 C52 C53 -1.8(11) . . . . ?
C51 C52 C53 C54 -4.1(12) . . . . ?
C52 C53 C54 C55 6.3(13) . . . . ?
C53 C54 C55 C56 -2.4(13) . . . . ?
O9 C51 C56 C55 -175.2(7) . . . . ?
C52 C51 C56 C55 5.7(11) . . . . ?
O9 C51 C56 N7 1.2(10) . . . . ?
C52 C51 C56 N7 -177.9(6) . . . . ?
C54 C55 C56 C51 -3.8(12) . . . . ?
C54 C55 C56 N7 -179.9(7) . . . . ?
N7 C58 C59 C60 -2.8(12) . . . . ?
C57 C58 C59 C60 179.1(7) . . . . ?
C58 C59 C60 O10 1.1(12) . . . . ?
C58 C59 C60 C61 -176.3(7) . . . . ?
O10 C60 C61 N8 -10.7(8) . . . . ?
C59 C60 C61 N8 167.0(6) . . . . ?
O10 C60 C61 C62 170.3(6) . . . . ?
C59 C60 C61 C62 -12.0(10) . . . . ?
N8 C61 C62 C63 1.7(11) . . . . ?
C60 C61 C62 C63 -179.4(7) . . . . ?
C61 C62 C63 C64 -1.2(12) . . . . ?
C62 C63 C64 C65 -0.4(12) . . . . ?
C63 C64 C65 N8 1.8(11) . . . . ?
C63 C64 C65 C66 -177.6(7) . . . . ?
N8 C65 C66 O11 -3.6(8) . . . . ?
C64 C65 C66 O11 175.9(6) . . . . ?
N8 C65 C66 C67 173.7(6) . . . . ?
C64 C65 C66 C67 -6.9(11) . . . . ?
O11 C66 C67 C68 0.9(10) . . . . ?
C65 C66 C67 C68 -176.2(7) . . . . ?
C66 C67 C68 N9 -6.5(11) . . . . ?
C66 C67 C68 C69 176.7(7) . . . . ?
C75 C70 C71 C72 -0.2(13) . . . . ?
N9 C70 C71 C72 -178.4(7) . . . . ?
C70 C71 C72 C73 -0.9(14) . . . . ?
C71 C72 C73 C74 1.2(13) . . . . ?
C72 C73 C74 C75 -0.5(13) . . . . ?
C73 C74 C75 O12 178.4(7) . . . . ?
C73 C74 C75 C70 -0.6(11) . . . . ?
C71 C70 C75 O12 -178.1(7) . . . . ?
N9 C70 C75 O12 0.3(9) . . . . ?
C71 C70 C75 C74 1.0(12) . . . . ?
N9 C70 C75 C74 179.3(6) . . . . ?
O13 C76 C77 C78 -177.3(7) . . . . ?
C81 C76 C77 C78 -3.4(11) . . . . ?
C76 C77 C78 C79 2.3(13) . . . . ?
C77 C78 C79 C80 -0.9(14) . . . . ?
C78 C79 C80 C81 0.9(14) . . . . ?
C79 C80 C81 N10 -176.9(7) . . . . ?
C79 C80 C81 C76 -2.1(13) . . . . ?
O13 C76 C81 C80 177.6(6) . . . . ?
C77 C76 C81 C80 3.3(11) . . . . ?
O13 C76 C81 N10 -7.1(9) . . . . ?
C77 C76 C81 N10 178.6(6) . . . . ?
N10 C83 C84 C85 -1.1(11) . . . . ?
C82 C83 C84 C85 176.9(7) . . . . ?
C83 C84 C85 O14 -4.5(12) . . . . ?
C83 C84 C85 C86 175.3(7) . . . . ?
O14 C85 C86 N11 -0.9(8) . . . . ?
C84 C85 C86 N11 179.3(6) . . . . ?
O14 C85 C86 C87 174.9(7) . . . . ?
C84 C85 C86 C87 -4.9(11) . . . . ?
N11 C86 C87 C88 1.2(12) . . . . ?
C85 C86 C87 C88 -174.4(8) . . . . ?
C86 C87 C88 C89 -3.0(14) . . . . ?
C87 C88 C89 C90 2.8(14) . . . . ?
C88 C89 C90 N11 -0.7(12) . . . . ?
C88 C89 C90 C91 175.2(8) . . . . ?
N11 C90 C91 C92 168.1(7) . . . . ?
C89 C90 C91 C92 -8.0(12) . . . . ?
N11 C90 C91 O15 -14.5(8) . . . . ?
C89 C90 C91 O15 169.4(7) . . . . ?
O15 C91 C92 C93 3.3(13) . . . . ?
C90 C91 C92 C93 -179.6(7) . . . . ?
C91 C92 C93 N12 -2.1(12) . . . . ?
C91 C92 C93 C94 177.9(8) . . . . ?
C100 C95 C96 C97 -1.9(11) . . . . ?
N12 C95 C96 C97 178.9(6) . . . . ?
C95 C96 C97 C98 -0.8(12) . . . . ?
C96 C97 C98 C99 2.1(12) . . . . ?
C97 C98 C99 C100 -0.8(11) . . . . ?
C96 C95 C100 O16 -175.5(6) . . . . ?
N12 C95 C100 O16 3.7(9) . . . . ?
C96 C95 C100 C99 3.2(11) . . . . ?
N12 C95 C100 C99 -177.6(6) . . . . ?
C98 C99 C100 O16 176.9(6) . . . . ?
C98 C99 C100 C95 -1.8(10) . . . . ?
O17 C101 C102 C103 177.4(7) . . . . ?
C106 C101 C102 C103 -1.3(13) . . . . ?
C101 C102 C103 C104 0.5(15) . . . . ?
C102 C103 C104 C105 1.2(16) . . . . ?
C103 C104 C105 C106 -2.1(16) . . . . ?
C104 C105 C106 N13 -178.6(8) . . . . ?
C104 C105 C106 C101 1.3(14) . . . . ?
O17 C101 C106 N13 1.5(10) . . . . ?
C102 C101 C106 N13 -179.7(7) . . . . ?
O17 C101 C106 C105 -178.4(7) . . . . ?
C102 C101 C106 C105 0.4(13) . . . . ?
N13 C108 C109 C110 -2.5(11) . . . . ?
C107 C108 C109 C110 175.4(7) . . . . ?
C108 C109 C110 O18 0.1(11) . . . . ?
C108 C109 C110 C111 -177.4(7) . . . . ?
O18 C110 C111 N14 -3.0(9) . . . . ?
C109 C110 C111 N14 174.5(6) . . . . ?
O18 C110 C111 C112 175.6(6) . . . . ?
C109 C110 C111 C112 -6.9(11) . . . . ?
N14 C111 C112 C113 3.0(12) . . . . ?
C110 C111 C112 C113 -175.4(8) . . . . ?
C111 C112 C113 C114 -2.3(13) . . . . ?
C112 C113 C114 C115 -0.6(13) . . . . ?
C113 C114 C115 N14 3.2(12) . . . . ?
C113 C114 C115 C116 -180.0(7) . . . . ?
N14 C115 C116 O19 -12.0(8) . . . . ?
C114 C115 C116 O19 170.9(7) . . . . ?
N14 C115 C116 C117 166.2(6) . . . . ?
C114 C115 C116 C117 -10.9(11) . . . . ?
O19 C116 C117 C118 1.5(11) . . . . ?
C115 C116 C117 C118 -176.6(7) . . . . ?
C116 C117 C118 N15 -2.7(11) . . . . ?
C116 C117 C118 C119 179.1(7) . . . . ?
C125 C120 C121 C122 -3.6(11) . . . . ?
N15 C120 C121 C122 179.5(6) . . . . ?
C120 C121 C122 C123 1.1(12) . . . . ?
C121 C122 C123 C124 1.9(11) . . . . ?
C122 C123 C124 C125 -2.4(11) . . . . ?
C121 C120 C125 O20 -174.2(6) . . . . ?
N15 C120 C125 O20 2.9(9) . . . . ?
C121 C120 C125 C124 3.0(11) . . . . ?
N15 C120 C125 C124 -179.8(5) . . . . ?
C123 C124 C125 O20 177.4(6) . . . . ?
C123 C124 C125 C120 0.1(10) . . . . ?
O21 C126 C127 C128 176.9(7) . . . . ?
C131 C126 C127 C128 -3.1(11) . . . . ?
C126 C127 C128 C129 -0.3(13) . . . . ?
C127 C128 C129 C130 -0.1(13) . . . . ?
C128 C129 C130 C131 4.3(13) . . . . ?
C129 C130 C131 N16 178.4(7) . . . . ?
C129 C130 C131 C126 -7.9(12) . . . . ?
O21 C126 C131 C130 -173.0(6) . . . . ?
C127 C126 C131 C130 7.0(11) . . . . ?
O21 C126 C131 N16 1.3(9) . . . . ?
C127 C126 C131 N16 -178.7(6) . . . . ?
N16 C133 C134 C135 0.2(11) . . . . ?
C132 C133 C134 C135 179.7(7) . . . . ?
C133 C134 C135 O22 0.4(12) . . . . ?
C133 C134 C135 C136 -177.4(7) . . . . ?
O22 C135 C136 N17 -11.2(8) . . . . ?
C134 C135 C136 N17 166.7(6) . . . . ?
O22 C135 C136 C137 167.5(6) . . . . ?
C134 C135 C136 C137 -14.6(11) . . . . ?
N17 C136 C137 C138 1.0(11) . . . . ?
C135 C136 C137 C138 -177.6(7) . . . . ?
C136 C137 C138 C139 -1.7(12) . . . . ?
C137 C138 C139 C140 0.8(13) . . . . ?
C138 C139 C140 N17 0.9(11) . . . . ?
C138 C139 C140 C141 -177.6(7) . . . . ?
N17 C140 C141 O23 3.4(8) . . . . ?
C139 C140 C141 O23 -177.9(7) . . . . ?
N17 C140 C141 C142 -179.7(5) . . . . ?
C139 C140 C141 C142 -1.1(11) . . . . ?
O23 C141 C142 C143 -1.0(11) . . . . ?
C140 C141 C142 C143 -177.7(6) . . . . ?
C141 C142 C143 N18 -4.6(11) . . . . ?
C141 C142 C143 C144 178.9(7) . . . . ?
N18 C145 C146 C147 -173.8(6) . . . . ?
C150 C145 C146 C147 1.9(12) . . . . ?
C145 C146 C147 C148 -3.2(12) . . . . ?
C146 C147 C148 C149 1.3(12) . . . . ?
C147 C148 C149 C150 1.9(12) . . . . ?
C146 C145 C150 O24 178.5(6) . . . . ?
N18 C145 C150 O24 -5.4(9) . . . . ?
C146 C145 C150 C149 1.2(11) . . . . ?
N18 C145 C150 C149 177.2(6) . . . . ?
C148 C149 C150 O24 179.6(7) . . . . ?
C148 C149 C150 C145 -3.1(11) . . . . ?
O25 C151 C152 C153 180.0(7) . . . . ?
C156 C151 C152 C153 2.2(11) . . . . ?
C151 C152 C153 C154 -1.1(12) . . . . ?
C152 C153 C154 C155 -0.3(13) . . . . ?
C153 C154 C155 C156 0.4(13) . . . . ?
C154 C155 C156 N19 -176.8(6) . . . . ?
C154 C155 C156 C151 0.9(12) . . . . ?
O25 C151 C156 C155 179.9(6) . . . . ?
C152 C151 C156 C155 -2.1(11) . . . . ?
O25 C151 C156 N19 -2.1(9) . . . . ?
C152 C151 C156 N19 175.9(5) . . . . ?
N19 C158 C159 C160 -4.7(13) . . . . ?
C157 C158 C159 C160 174.7(8) . . . . ?
C158 C159 C160 O26 0.2(13) . . . . ?
C158 C159 C160 C161 -175.8(8) . . . . ?
O26 C160 C161 N20 -13.4(9) . . . . ?
C159 C160 C161 N20 162.9(7) . . . . ?
O26 C160 C161 C162 166.7(7) . . . . ?
C159 C160 C161 C162 -17.1(13) . . . . ?
N20 C161 C162 C163 2.1(12) . . . . ?
C160 C161 C162 C163 -178.0(8) . . . . ?
C161 C162 C163 C164 -1.9(14) . . . . ?
C162 C163 C164 C165 -0.9(14) . . . . ?
C163 C164 C165 N20 3.4(12) . . . . ?
C163 C164 C165 C166 177.1(9) . . . . ?
N20 C165 C166 O27 -11.0(9) . . . . ?
C164 C165 C166 O27 175.0(7) . . . . ?
N20 C165 C166 C167 168.6(7) . . . . ?
C164 C165 C166 C167 -5.4(14) . . . . ?
O27 C166 C167 C168 12.6(13) . . . . ?
C165 C166 C167 C168 -167.1(8) . . . . ?
C166 C167 C168 N21 -9.2(14) . . . . ?
C166 C167 C168 C169 172.1(8) . . . . ?
N21 C170 C171 C172 -176.4(7) . . . . ?
C175 C170 C171 C172 -1.9(14) . . . . ?
C170 C171 C172 C173 3.9(14) . . . . ?
C171 C172 C173 C174 -3.8(16) . . . . ?
C172 C173 C174 C175 1.7(17) . . . . ?
C173 C174 C175 O28 176.0(9) . . . . ?
C173 C174 C175 C170 0.4(16) . . . . ?
C171 C170 C175 O28 -176.1(7) . . . . ?
N21 C170 C175 O28 -1.3(12) . . . . ?
C171 C170 C175 C174 -0.3(14) . . . . ?
N21 C170 C175 C174 174.5(8) . . . . ?
O29 C176 C177 C178 -179.0(7) . . . . ?
C181 C176 C177 C178 -0.1(12) . . . . ?
C176 C177 C178 C179 -1.4(13) . . . . ?
C177 C178 C179 C180 -2.3(13) . . . . ?
C178 C179 C180 C181 8.0(13) . . . . ?
C179 C180 C181 N22 -173.7(7) . . . . ?
C179 C180 C181 C176 -9.7(13) . . . . ?
O29 C176 C181 C180 -175.4(7) . . . . ?
C177 C176 C181 C180 5.6(11) . . . . ?
O29 C176 C181 N22 -10.3(9) . . . . ?
C177 C176 C181 N22 170.8(6) . . . . ?
N22 C183 C184 C185 -6.7(11) . . . . ?
C182 C183 C184 C185 174.5(7) . . . . ?
C183 C184 C185 O30 10.0(12) . . . . ?
C183 C184 C185 C186 -176.4(7) . . . . ?
O30 C185 C186 C187 174.5(7) . . . . ?
C184 C185 C186 C187 0.4(12) . . . . ?
O30 C185 C186 N23 -6.1(8) . . . . ?
C184 C185 C186 N23 179.7(6) . . . . ?
N23 C186 C187 C188 1.0(12) . . . . ?
C185 C186 C187 C188 -179.7(7) . . . . ?
C186 C187 C188 C189 -2.0(13) . . . . ?
C187 C188 C189 C190 3.4(13) . . . . ?
C188 C189 C190 N23 -3.8(11) . . . . ?
C188 C189 C190 C191 176.2(7) . . . . ?
N23 C190 C191 O31 -9.1(9) . . . . ?
C189 C190 C191 O31 170.9(7) . . . . ?
N23 C190 C191 C192 169.3(6) . . . . ?
C189 C190 C191 C192 -10.7(12) . . . . ?
O31 C191 C192 C193 9.1(12) . . . . ?
C190 C191 C192 C193 -169.2(7) . . . . ?
C191 C192 C193 N24 -5.8(13) . . . . ?
C191 C192 C193 C194 177.4(7) . . . . ?
C200 C195 C196 C197 0.0(18) . . . . ?
N24 C195 C196 C197 -178.0(10) . . . . ?
C195 C196 C197 C198 -1(2) . . . . ?
C196 C197 C198 C199 1(2) . . . . ?
C197 C198 C199 C200 -0.7(19) . . . . ?
C196 C195 C200 O32 -178.8(9) . . . . ?
N24 C195 C200 O32 -0.6(14) . . . . ?
C196 C195 C200 C199 0.4(16) . . . . ?
N24 C195 C200 C199 178.6(8) . . . . ?
C198 C199 C200 O32 179.2(9) . . . . ?
C198 C199 C200 C195 -0.1(16) . . . . ?
O39 C202 C203 C204 -4.1(12) . . . . ?
C201 C202 C203 C204 173.1(7) . . . . ?
C202 C203 C204 O40 0.2(12) . . . . ?
C202 C203 C204 C205 -176.4(7) . . . . ?
O41 C207 C208 C209 0.9(12) . . . . ?
C206 C207 C208 C209 -177.9(7) . . . . ?
C207 C208 C209 O42 -5.5(12) . . . . ?
C207 C208 C209 C210 173.1(7) . . . . ?
C9 C8 N1 C6 174.0(6) . . . . ?
C7 C8 N1 C6 -7.2(10) . . . . ?
C5 C6 N1 C8 -26.1(10) . . . . ?
C1 C6 N1 C8 158.4(6) . . . . ?
C14 C15 N2 C11 -1.2(9) . . . . ?
C16 C15 N2 C11 179.8(5) . . . . ?
C14 C15 N2 Ho1 178.4(5) . . . . ?
C16 C15 N2 Ho1 -0.5(7) . . . . ?
C12 C11 N2 C15 -0.9(8) . . . . ?
C10 C11 N2 C15 179.8(5) . . . . ?
C12 C11 N2 Ho1 179.4(5) . . . . ?
C10 C11 N2 Ho1 0.1(7) . . . . ?
C17 C18 N3 C20 175.3(6) . . . . ?
C19 C18 N3 C20 -6.0(9) . . . . ?
C21 C20 N3 C18 -50.7(10) . . . . ?
C25 C20 N3 C18 135.3(6) . . . . ?
C34 C33 N4 C31 175.1(6) . . . . ?
C32 C33 N4 C31 -6.8(11) . . . . ?
C30 C31 N4 C33 114.5(8) . . . . ?
C26 C31 N4 C33 -68.3(9) . . . . ?
C37 C36 N5 C40 2.7(8) . . . . ?
C35 C36 N5 C40 176.6(5) . . . . ?
C37 C36 N5 Ho1 178.2(5) . . . . ?
C35 C36 N5 Ho1 -7.9(6) . . . . ?
C39 C40 N5 C36 1.4(8) . . . . ?
C41 C40 N5 C36 179.8(5) . . . . ?
C39 C40 N5 Ho1 -174.2(5) . . . . ?
C41 C40 N5 Ho1 4.2(7) . . . . ?
C42 C43 N6 C45 172.9(6) . . . . ?
C44 C43 N6 C45 -7.5(11) . . . . ?
C46 C45 N6 C43 -30.8(11) . . . . ?
C50 C45 N6 C43 159.9(6) . . . . ?
C59 C58 N7 C56 -178.4(6) . . . . ?
C57 C58 N7 C56 -0.3(10) . . . . ?
C51 C56 N7 C58 151.9(6) . . . . ?
C55 C56 N7 C58 -31.8(10) . . . . ?
C62 C61 N8 C65 -0.4(8) . . . . ?
C60 C61 N8 C65 -179.4(5) . . . . ?
C62 C61 N8 Ho2 -179.4(5) . . . . ?
C60 C61 N8 Ho2 1.6(6) . . . . ?
C64 C65 N8 C61 -1.4(8) . . . . ?
C66 C65 N8 C61 178.1(5) . . . . ?
C64 C65 N8 Ho2 177.6(5) . . . . ?
C66 C65 N8 Ho2 -2.9(6) . . . . ?
C67 C68 N9 C70 -174.6(6) . . . . ?
C69 C68 N9 C70 2.2(10) . . . . ?
C71 C70 N9 C68 -42.3(11) . . . . ?
C75 C70 N9 C68 139.3(6) . . . . ?
C84 C83 N10 C81 -177.8(6) . . . . ?
C82 C83 N10 C81 4.1(10) . . . . ?
C80 C81 N10 C83 -36.8(10) . . . . ?
C76 C81 N10 C83 148.1(6) . . . . ?
C89 C90 N11 C86 -1.2(9) . . . . ?
C91 C90 N11 C86 -177.3(6) . . . . ?
C89 C90 N11 Ho3 -179.2(6) . . . . ?
C91 C90 N11 Ho3 4.7(7) . . . . ?
C87 C86 N11 C90 1.0(9) . . . . ?
C85 C86 N11 C90 177.1(5) . . . . ?
C87 C86 N11 Ho3 179.0(6) . . . . ?
C85 C86 N11 Ho3 -4.9(7) . . . . ?
C92 C93 N12 C95 -178.9(6) . . . . ?
C94 C93 N12 C95 1.1(10) . . . . ?
C100 C95 N12 C93 148.5(6) . . . . ?
C96 C95 N12 C93 -32.3(9) . . . . ?
C105 C106 N13 C108 -52.9(11) . . . . ?
C101 C106 N13 C108 127.2(7) . . . . ?
C109 C108 N13 C106 -171.7(6) . . . . ?
C107 C108 N13 C106 10.3(10) . . . . ?
C114 C115 N14 C111 -2.7(9) . . . . ?
C116 C115 N14 C111 -179.8(5) . . . . ?
C114 C115 N14 Ho6 178.8(6) . . . . ?
C116 C115 N14 Ho6 1.7(7) . . . . ?
C112 C111 N14 C115 -0.4(9) . . . . ?
C110 C111 N14 C115 178.2(5) . . . . ?
C112 C111 N14 Ho6 178.1(5) . . . . ?
C110 C111 N14 Ho6 -3.3(7) . . . . ?
C117 C118 N15 C120 -178.4(6) . . . . ?
C119 C118 N15 C120 -0.2(10) . . . . ?
C121 C120 N15 C118 -29.2(10) . . . . ?
C125 C120 N15 C118 153.7(6) . . . . ?
C134 C133 N16 C131 -178.3(6) . . . . ?
C132 C133 N16 C131 2.3(10) . . . . ?
C130 C131 N16 C133 -40.3(10) . . . . ?
C126 C131 N16 C133 145.8(6) . . . . ?
C137 C136 N17 C140 0.6(9) . . . . ?
C135 C136 N17 C140 179.3(5) . . . . ?
C137 C136 N17 Ho7 -173.6(5) . . . . ?
C135 C136 N17 Ho7 5.1(7) . . . . ?
C139 C140 N17 C136 -1.6(9) . . . . ?
C141 C140 N17 C136 177.1(5) . . . . ?
C139 C140 N17 Ho7 172.5(5) . . . . ?
C141 C140 N17 Ho7 -8.7(6) . . . . ?
C142 C143 N18 C145 178.7(6) . . . . ?
C144 C143 N18 C145 -4.9(10) . . . . ?
C146 C145 N18 C143 -35.3(10) . . . . ?
C150 C145 N18 C143 148.8(6) . . . . ?
C159 C158 N19 C156 172.9(6) . . . . ?
C157 C158 N19 C156 -6.4(11) . . . . ?
C155 C156 N19 C158 -26.8(11) . . . . ?
C151 C156 N19 C158 155.3(6) . . . . ?
C164 C165 N20 C161 -3.2(9) . . . . ?
C166 C165 N20 C161 -178.0(6) . . . . ?
C164 C165 N20 Ho8 171.5(6) . . . . ?
C166 C165 N20 Ho8 -3.2(7) . . . . ?
C162 C161 N20 C165 0.5(10) . . . . ?
C160 C161 N20 C165 -179.4(6) . . . . ?
C162 C161 N20 Ho8 -174.2(6) . . . . ?
C160 C161 N20 Ho8 5.9(8) . . . . ?
C167 C168 N21 C170 173.7(8) . . . . ?
C169 C168 N21 C170 -7.6(11) . . . . ?
C171 C170 N21 C168 -66.2(10) . . . . ?
C175 C170 N21 C168 119.3(8) . . . . ?
C184 C183 N22 C181 174.7(6) . . . . ?
C182 C183 N22 C181 -6.6(10) . . . . ?
C180 C181 N22 C183 -42.3(10) . . . . ?
C176 C181 N22 C183 153.1(6) . . . . ?
C189 C190 N23 C186 2.8(9) . . . . ?
C191 C190 N23 C186 -177.2(5) . . . . ?
C189 C190 N23 Ho8 -177.2(5) . . . . ?
C191 C190 N23 Ho8 2.8(7) . . . . ?
C187 C186 N23 C190 -1.4(9) . . . . ?
C185 C186 N23 C190 179.2(5) . . . . ?
C187 C186 N23 Ho8 178.6(6) . . . . ?
C185 C186 N23 Ho8 -0.8(7) . . . . ?
C192 C193 N24 C195 171.8(8) . . . . ?
C194 C193 N24 C195 -11.4(10) . . . . ?
C200 C195 N24 C193 132.3(8) . . . . ?
C196 C195 N24 C193 -49.6(13) . . . . ?
C2 C1 O1 Ho2 69.3(9) . . . . ?
C6 C1 O1 Ho2 -109.1(6) . . . . ?
C9 C10 O2 Ho1 -158.3(5) . . . . ?
C11 C10 O2 Ho1 20.4(7) . . . . ?
C17 C16 O3 Ho1 -167.7(5) . . . . ?
C15 C16 O3 Ho1 12.1(7) . . . . ?
C34 C35 O6 Ho1 -168.5(5) . . . . ?
C36 C35 O6 Ho1 7.8(7) . . . . ?
C42 C41 O7 Ho1 -165.0(5) . . . . ?
C40 C41 O7 Ho1 12.0(8) . . . . ?
C49 C50 O8 Ho3 73.5(8) . . . . ?
C45 C50 O8 Ho3 -105.0(6) . . . . ?
C56 C51 O9 Ho6 -108.5(6) . . . . ?
C52 C51 O9 Ho6 70.6(8) . . . . ?
C56 C51 O9 Ho5 109.3(6) . . . . ?
C52 C51 O9 Ho5 -71.7(7) . . . . ?
C59 C60 O10 Ho2 -160.9(5) . . . . ?
C61 C60 O10 Ho2 16.6(7) . . . . ?
C67 C66 O11 Ho2 -167.6(4) . . . . ?
C65 C66 O11 Ho2 9.7(7) . . . . ?
C74 C75 O12 Ho1 59.1(9) . . . . ?
C70 C75 O12 Ho1 -122.0(6) . . . . ?
C77 C76 O13 Ho1 57.6(9) . . . . ?
C81 C76 O13 Ho1 -116.3(6) . . . . ?
C84 C85 O14 Ho3 -172.8(5) . . . . ?
C86 C85 O14 Ho3 7.4(8) . . . . ?
C92 C91 O15 Ho3 -162.6(5) . . . . ?
C90 C91 O15 Ho3 20.0(7) . . . . ?
C95 C100 O16 Ho7 -114.8(6) . . . . ?
C99 C100 O16 Ho7 66.5(7) . . . . ?
C95 C100 O16 Ho4 103.5(6) . . . . ?
C99 C100 O16 Ho4 -75.2(7) . . . . ?
C102 C101 O17 Ho8 52.7(11) . . . . ?
C106 C101 O17 Ho8 -128.6(6) . . . . ?
C109 C110 O18 Ho6 -168.6(5) . . . . ?
C111 C110 O18 Ho6 8.9(8) . . . . ?
C117 C116 O19 Ho6 -159.8(5) . . . . ?
C115 C116 O19 Ho6 18.3(7) . . . . ?
C120 C125 O20 Ho2 -110.6(6) . . . . ?
C124 C125 O20 Ho2 72.2(7) . . . . ?
C120 C125 O20 Ho4 109.3(6) . . . . ?
C124 C125 O20 Ho4 -67.9(7) . . . . ?
C127 C126 O21 Ho3 68.1(8) . . . . ?
C131 C126 O21 Ho3 -111.9(6) . . . . ?
C127 C126 O21 Ho5 -76.2(8) . . . . ?
C131 C126 O21 Ho5 103.8(6) . . . . ?
C134 C135 O22 Ho7 -164.8(5) . . . . ?
C136 C135 O22 Ho7 13.2(7) . . . . ?
C142 C141 O23 Ho7 -172.6(5) . . . . ?
C140 C141 O23 Ho7 4.1(7) . . . . ?
C145 C150 O24 Ho8 -115.6(6) . . . . ?
C149 C150 O24 Ho8 61.6(8) . . . . ?
C152 C151 O25 Ho6 71.7(9) . . . . ?
C156 C151 O25 Ho6 -110.5(6) . . . . ?
C159 C160 O26 Ho8 -159.8(5) . . . . ?
C161 C160 O26 Ho8 16.7(8) . . . . ?
C167 C166 O27 Ho8 -157.8(5) . . . . ?
C165 C166 O27 Ho8 21.8(8) . . . . ?
C177 C176 O29 Ho7 75.9(8) . . . . ?
C181 C176 O29 Ho7 -103.0(6) . . . . ?
C184 C185 O30 Ho8 -174.3(5) . . . . ?
C186 C185 O30 Ho8 11.6(8) . . . . ?
C192 C191 O31 Ho8 -166.2(5) . . . . ?
C190 C191 O31 Ho8 12.3(8) . . . . ?
C203 C202 O39 Ho5 5.5(12) . . . . ?
C201 C202 O39 Ho5 -172.0(5) . . . . ?
C203 C204 O40 Ho5 2.3(12) . . . . ?
C205 C204 O40 Ho5 179.1(5) . . . . ?
C208 C207 O41 Ho4 0.7(11) . . . . ?
C206 C207 O41 Ho4 179.6(5) . . . . ?
C208 C209 O42 Ho4 8.6(11) . . . . ?
C210 C209 O42 Ho4 -170.1(4) . . . . ?

_refine_diff_density_max         1.101
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.124


